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 3is7_1_T DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 3 G C 0.000 174.884 174.900 -0.026 0.000 0.946 3 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 4 D N 1.681 122.082 120.400 0.001 0.000 2.424 4 D HA 0.079 4.722 4.640 0.006 0.000 0.244 4 D C 1.222 177.545 176.300 0.037 0.000 1.134 4 D CA -0.232 53.785 54.000 0.028 0.000 0.881 4 D CB 1.564 42.399 40.800 0.058 0.000 1.191 4 D HN 0.455 nan 8.370 nan 0.000 0.445 5 K N 2.419 122.831 120.400 0.021 0.000 2.097 5 K HA -0.118 4.206 4.320 0.006 0.000 0.205 5 K C 1.869 178.453 176.600 -0.027 0.000 1.050 5 K CA 0.738 57.021 56.287 -0.007 0.000 0.938 5 K CB 0.271 32.760 32.500 -0.019 0.000 0.718 5 K HN 0.079 nan 8.250 nan 0.000 0.442 6 K N 0.005 120.382 120.400 -0.039 0.000 2.155 6 K HA 0.008 4.332 4.320 0.006 0.000 0.203 6 K C 2.010 178.581 176.600 -0.048 0.000 1.052 6 K CA 0.978 57.166 56.287 -0.165 0.000 0.948 6 K CB -0.357 31.893 32.500 -0.417 0.000 0.728 6 K HN 0.128 nan 8.250 nan 0.000 0.448 7 V N 1.150 121.134 119.914 0.116 0.000 2.287 7 V HA -0.234 3.889 4.120 0.006 0.000 0.248 7 V C 2.123 178.288 176.094 0.117 0.000 1.053 7 V CA 2.047 64.465 62.300 0.197 0.000 1.027 7 V CB -0.473 31.455 31.823 0.175 0.000 0.646 7 V HN 0.371 nan 8.190 nan 0.000 0.447 8 I N -0.526 120.079 120.570 0.057 0.000 2.264 8 I HA -0.318 3.856 4.170 0.006 0.000 0.248 8 I C 2.631 178.755 176.117 0.012 0.000 1.111 8 I CA 1.584 62.903 61.300 0.032 0.000 1.382 8 I CB -0.320 37.684 38.000 0.007 0.000 1.060 8 I HN 0.396 nan 8.210 nan 0.000 0.418 9 Q N -0.594 119.187 119.800 -0.031 0.000 2.123 9 Q HA -0.173 4.170 4.340 0.006 0.000 0.199 9 Q C 2.228 178.175 176.000 -0.088 0.000 0.966 9 Q CA 0.997 56.745 55.803 -0.092 0.000 0.845 9 Q CB -0.072 28.557 28.738 -0.182 0.000 0.907 9 Q HN 0.583 nan 8.270 nan 0.000 0.439 10 H N 0.560 119.601 119.070 -0.047 0.000 2.326 10 H HA -0.076 4.483 4.556 0.005 0.000 0.301 10 H C 2.238 177.565 175.328 -0.002 0.000 1.081 10 H CA 1.177 57.210 56.048 -0.026 0.000 1.334 10 H CB -0.079 29.674 29.762 -0.015 0.000 1.385 10 H HN 0.216 nan 8.280 nan 0.000 0.504 11 L N 0.616 121.924 121.223 0.142 0.000 2.013 11 L HA -0.225 4.118 4.340 0.006 0.000 0.212 11 L C 2.320 179.223 176.870 0.055 0.000 1.073 11 L CA 1.118 56.010 54.840 0.086 0.000 0.753 11 L CB -0.441 41.663 42.059 0.076 0.000 0.890 11 L HN 0.247 nan 8.230 nan 0.000 0.432 12 N N 0.012 118.731 118.700 0.033 0.000 2.309 12 N HA -0.179 4.564 4.740 0.006 0.000 0.182 12 N C 1.785 177.300 175.510 0.008 0.000 1.018 12 N CA 1.021 54.079 53.050 0.013 0.000 0.876 12 N CB 0.015 38.499 38.487 -0.006 0.000 0.972 12 N HN 0.370 nan 8.380 nan 0.000 0.434 13 K N 0.645 121.052 120.400 0.011 0.000 2.076 13 K HA 0.012 4.335 4.320 0.006 0.000 0.204 13 K C 1.779 178.397 176.600 0.029 0.000 1.051 13 K CA 0.517 56.810 56.287 0.010 0.000 0.949 13 K CB 0.142 32.644 32.500 0.003 0.000 0.726 13 K HN -0.066 nan 8.250 nan 0.000 0.443 14 I N 1.954 122.554 120.570 0.049 0.000 2.208 14 I HA -0.254 3.919 4.170 0.006 0.000 0.245 14 I C 2.381 178.516 176.117 0.030 0.000 1.097 14 I CA 0.873 62.198 61.300 0.042 0.000 1.363 14 I CB -1.255 36.772 38.000 0.045 0.000 1.051 14 I HN 0.280 nan 8.210 nan 0.000 0.413 15 L N 1.748 122.989 121.223 0.030 0.000 2.042 15 L HA -0.077 4.267 4.340 0.006 0.000 0.210 15 L C 2.394 179.271 176.870 0.011 0.000 1.076 15 L CA 2.274 57.129 54.840 0.025 0.000 0.749 15 L CB -1.377 40.696 42.059 0.024 0.000 0.893 15 L HN 0.208 nan 8.230 nan 0.000 0.432 16 G N -0.548 108.255 108.800 0.005 0.000 2.446 16 G HA2 -0.325 3.639 3.960 0.006 0.000 0.217 16 G HA3 -0.325 3.639 3.960 0.006 0.000 0.217 16 G C 1.431 176.325 174.900 -0.010 0.000 1.168 16 G CA 0.866 45.962 45.100 -0.006 0.000 0.771 16 G HN 0.494 nan 8.290 nan 0.000 0.551 17 N N 0.853 119.553 118.700 0.000 0.000 2.166 17 N HA -0.074 4.670 4.740 0.006 0.000 0.186 17 N C 2.113 177.613 175.510 -0.016 0.000 1.019 17 N CA 1.024 54.072 53.050 -0.003 0.000 0.856 17 N CB -0.245 38.251 38.487 0.016 0.000 0.993 17 N HN 0.298 nan 8.380 nan 0.000 0.426 18 E N 0.880 121.081 120.200 0.001 0.000 2.110 18 E HA -0.062 4.291 4.350 0.006 0.000 0.193 18 E C 2.225 178.804 176.600 -0.036 0.000 0.988 18 E CA 0.393 56.796 56.400 0.006 0.000 0.804 18 E CB -0.267 29.462 29.700 0.049 0.000 0.745 18 E HN 0.406 nan 8.360 nan 0.000 0.458 19 L N 0.352 121.555 121.223 -0.034 0.000 2.093 19 L HA -0.116 4.227 4.340 0.006 0.000 0.208 19 L C 2.477 179.300 176.870 -0.078 0.000 1.085 19 L CA 0.683 55.494 54.840 -0.049 0.000 0.755 19 L CB -0.325 41.712 42.059 -0.036 0.000 0.904 19 L HN 0.081 nan 8.230 nan 0.000 0.435 20 I N -0.181 120.339 120.570 -0.082 0.000 2.202 20 I HA -0.254 3.919 4.170 0.006 0.000 0.242 20 I C 2.817 178.814 176.117 -0.199 0.000 1.091 20 I CA 1.133 62.368 61.300 -0.108 0.000 1.368 20 I CB -0.477 37.476 38.000 -0.080 0.000 1.058 20 I HN 0.175 nan 8.210 nan 0.000 0.410 21 A N 1.140 123.802 122.820 -0.264 0.000 1.902 21 A HA -0.189 4.135 4.320 0.006 0.000 0.217 21 A C 2.314 179.534 177.584 -0.606 0.000 1.181 21 A CA 1.505 53.172 52.037 -0.618 0.000 0.623 21 A CB -0.888 17.832 19.000 -0.468 0.000 0.818 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 I N -0.015 120.404 120.570 -0.252 0.000 2.113 22 I HA -0.347 3.827 4.170 0.006 0.000 0.242 22 I C 2.221 178.310 176.117 -0.046 0.000 1.064 22 I CA 1.831 63.075 61.300 -0.095 0.000 1.320 22 I CB -0.402 37.563 38.000 -0.058 0.000 1.028 22 I HN 0.326 nan 8.210 nan 0.000 0.406 23 N N -0.044 118.601 118.700 -0.092 0.000 2.250 23 N HA -0.178 4.565 4.740 0.006 0.000 0.181 23 N C 1.712 177.189 175.510 -0.054 0.000 1.017 23 N CA 0.824 53.845 53.050 -0.048 0.000 0.866 23 N CB -0.253 38.190 38.487 -0.074 0.000 0.985 23 N HN 0.388 nan 8.380 nan 0.000 0.429 24 Q N -0.574 119.132 119.800 -0.158 0.000 2.050 24 Q HA -0.151 4.192 4.340 0.006 0.000 0.202 24 Q C 1.191 177.121 176.000 -0.117 0.000 0.980 24 Q CA 1.330 56.989 55.803 -0.240 0.000 0.840 24 Q CB -0.097 28.496 28.738 -0.242 0.000 0.898 24 Q HN 0.356 nan 8.270 nan 0.000 0.424 25 Y N -0.698 119.602 120.300 0.000 0.000 2.293 25 Y HA -0.157 4.396 4.550 0.006 0.000 0.291 25 Y C 1.944 177.906 175.900 0.102 0.000 1.137 25 Y CA 0.481 58.651 58.100 0.117 0.000 1.202 25 Y CB -0.897 37.663 38.460 0.167 0.000 0.990 25 Y HN 0.217 nan 8.280 nan 0.000 0.537 26 F N -0.319 119.706 119.950 0.124 0.000 2.146 26 F HA -0.150 4.380 4.527 0.006 0.000 0.298 26 F C 2.225 178.059 175.800 0.057 0.000 1.096 26 F CA 0.859 58.919 58.000 0.099 0.000 1.275 26 F CB -0.396 38.632 39.000 0.047 0.000 1.008 26 F HN 0.025 nan 8.300 nan 0.000 0.480 27 L N 0.011 121.334 121.223 0.167 0.000 2.027 27 L HA -0.210 4.133 4.340 0.006 0.000 0.206 27 L C 2.308 179.142 176.870 -0.060 0.000 1.074 27 L CA 2.073 56.931 54.840 0.030 0.000 0.745 27 L CB -1.225 40.807 42.059 -0.046 0.000 0.898 27 L HN 0.219 nan 8.230 nan 0.000 0.433 28 H N -1.802 117.202 119.070 -0.109 0.000 2.352 28 H HA -0.176 4.383 4.556 0.006 0.000 0.299 28 H C 2.459 177.619 175.328 -0.280 0.000 1.097 28 H CA 1.243 57.071 56.048 -0.366 0.000 1.311 28 H CB 0.019 29.602 29.762 -0.298 0.000 1.377 28 H HN 0.477 nan 8.280 nan 0.000 0.504 29 S N 0.448 116.218 115.700 0.117 0.000 2.359 29 S HA -0.191 4.282 4.470 0.006 0.000 0.224 29 S C 2.126 176.725 174.600 -0.001 0.000 1.035 29 S CA 1.338 59.626 58.200 0.147 0.000 1.018 29 S CB 0.033 63.224 63.200 -0.014 0.000 0.876 29 S HN 0.217 nan 8.310 nan 0.000 0.448 30 R N 0.280 120.699 120.500 -0.135 0.000 2.193 30 R HA 0.345 4.688 4.340 0.006 0.000 0.213 30 R C 2.250 178.429 176.300 -0.202 0.000 1.055 30 R CA 0.856 56.871 56.100 -0.140 0.000 0.995 30 R CB -0.566 29.679 30.300 -0.092 0.000 0.893 30 R HN 0.509 nan 8.270 nan 0.000 0.459 31 M N -1.610 117.791 119.600 -0.332 0.000 2.156 31 M HA -0.148 4.335 4.480 0.006 0.000 0.264 31 M C 1.262 177.102 176.300 -0.767 0.000 1.067 31 M CA 1.322 56.189 55.300 -0.722 0.000 1.131 31 M CB -0.190 31.880 32.600 -0.884 0.000 1.368 31 M HN 0.162 nan 8.290 nan 0.000 0.416 32 W N 1.118 122.230 121.300 -0.313 0.000 2.358 32 W HA -0.115 4.549 4.660 0.005 0.000 0.303 32 W C 1.976 178.487 176.519 -0.013 0.000 1.208 32 W CA 1.242 58.566 57.345 -0.036 0.000 1.274 32 W CB -1.451 28.058 29.460 0.081 0.000 1.138 32 W HN 0.417 nan 8.180 nan 0.000 0.515 33 N N 0.251 119.034 118.700 0.140 0.000 2.120 33 N HA -0.215 4.528 4.740 0.006 0.000 0.188 33 N C 1.323 176.860 175.510 0.046 0.000 1.024 33 N CA 1.639 54.735 53.050 0.078 0.000 0.852 33 N CB -0.520 37.969 38.487 0.004 0.000 1.003 33 N HN -0.002 nan 8.380 nan 0.000 0.424 34 D N 0.125 120.486 120.400 -0.065 0.000 2.182 34 D HA -0.177 4.467 4.640 0.006 0.000 0.201 34 D C 1.037 177.386 176.300 0.081 0.000 0.986 34 D CA 0.989 54.947 54.000 -0.070 0.000 0.847 34 D CB 0.002 40.661 40.800 -0.234 0.000 0.942 34 D HN 0.318 nan 8.370 nan 0.000 0.467 35 W N 0.097 121.461 121.300 0.108 0.000 3.180 35 W HA 0.394 5.058 4.660 0.006 0.000 0.254 35 W C 1.641 178.220 176.519 0.101 0.000 1.318 35 W CA 0.860 58.271 57.345 0.110 0.000 1.608 35 W CB -0.580 28.974 29.460 0.156 0.000 1.124 35 W HN 0.241 nan 8.180 nan 0.000 0.694 36 G N 0.781 109.750 108.800 0.282 0.000 2.136 36 G HA2 -0.298 3.665 3.960 0.006 0.000 0.242 36 G HA3 -0.298 3.665 3.960 0.006 0.000 0.242 36 G C 0.069 175.076 174.900 0.179 0.000 0.989 36 G CA -0.224 44.989 45.100 0.189 0.000 0.682 36 G HN 0.199 nan 8.290 nan 0.000 0.522 37 L N 0.325 121.700 121.223 0.253 0.000 2.512 37 L HA 0.320 4.663 4.340 0.006 0.000 0.247 37 L C 1.796 178.743 176.870 0.129 0.000 1.204 37 L CA -0.448 54.497 54.840 0.175 0.000 1.153 37 L CB 0.338 42.532 42.059 0.224 0.000 1.415 37 L HN 0.132 nan 8.230 nan 0.000 0.406 38 K N 0.461 120.921 120.400 0.099 0.000 2.148 38 K HA -0.120 4.203 4.320 0.006 0.000 0.204 38 K C 2.056 178.704 176.600 0.081 0.000 1.050 38 K CA 0.917 57.259 56.287 0.092 0.000 0.942 38 K CB 0.099 32.650 32.500 0.085 0.000 0.724 38 K HN 0.364 nan 8.250 nan 0.000 0.446 39 R N 1.115 121.650 120.500 0.058 0.000 2.075 39 R HA -0.053 4.291 4.340 0.006 0.000 0.232 39 R C 2.174 178.545 176.300 0.117 0.000 1.126 39 R CA 0.961 57.101 56.100 0.066 0.000 0.963 39 R CB -0.126 30.150 30.300 -0.039 0.000 0.858 39 R HN 0.114 nan 8.270 nan 0.000 0.435 40 L N -0.569 120.665 121.223 0.018 0.000 2.056 40 L HA -0.075 4.268 4.340 0.006 0.000 0.207 40 L C 2.531 179.422 176.870 0.035 0.000 1.078 40 L CA 1.455 56.160 54.840 -0.225 0.000 0.749 40 L CB -0.656 40.758 42.059 -1.075 0.000 0.901 40 L HN 0.424 nan 8.230 nan 0.000 0.433 41 G N -0.604 108.299 108.800 0.170 0.000 2.440 41 G HA2 -0.279 3.684 3.960 0.006 0.000 0.218 41 G HA3 -0.279 3.684 3.960 0.006 0.000 0.218 41 G C 1.723 176.733 174.900 0.184 0.000 1.154 41 G CA 0.865 46.128 45.100 0.272 0.000 0.767 41 G HN 0.481 nan 8.290 nan 0.000 0.552 42 A N 0.203 123.111 122.820 0.148 0.000 1.898 42 A HA -0.033 4.290 4.320 0.006 0.000 0.216 42 A C 2.075 179.806 177.584 0.243 0.000 1.181 42 A CA 1.949 54.082 52.037 0.159 0.000 0.620 42 A CB -0.800 18.293 19.000 0.156 0.000 0.819 42 A HN 0.542 nan 8.150 nan 0.000 0.442 43 H N -0.562 118.596 119.070 0.146 0.000 2.352 43 H HA -0.156 4.404 4.556 0.006 0.000 0.299 43 H C 2.027 177.378 175.328 0.038 0.000 1.097 43 H CA 2.104 58.199 56.048 0.079 0.000 1.311 43 H CB 0.039 29.791 29.762 -0.017 0.000 1.377 43 H HN 0.514 nan 8.280 nan 0.000 0.504 44 E N -0.611 119.729 120.200 0.234 0.000 2.107 44 E HA -0.176 4.177 4.350 0.006 0.000 0.191 44 E C 1.941 178.598 176.600 0.096 0.000 0.982 44 E CA 1.004 57.543 56.400 0.232 0.000 0.809 44 E CB -0.570 29.450 29.700 0.533 0.000 0.756 44 E HN 0.616 nan 8.360 nan 0.000 0.459 45 Y N 0.475 120.728 120.300 -0.079 0.000 2.102 45 Y HA -0.321 4.233 4.550 0.006 0.000 0.280 45 Y C 1.936 177.691 175.900 -0.240 0.000 1.178 45 Y CA 2.674 60.630 58.100 -0.240 0.000 1.146 45 Y CB -0.610 37.636 38.460 -0.357 0.000 0.968 45 Y HN 0.271 nan 8.280 nan 0.000 0.504 46 H N -0.448 118.484 119.070 -0.230 0.000 2.389 46 H HA -0.102 4.457 4.556 0.005 0.000 0.299 46 H C 2.114 177.237 175.328 -0.342 0.000 1.081 46 H CA 1.330 57.173 56.048 -0.342 0.000 1.345 46 H CB 0.090 29.684 29.762 -0.280 0.000 1.393 46 H HN 0.357 nan 8.280 nan 0.000 0.520 47 E N 0.152 120.197 120.200 -0.257 0.000 2.077 47 E HA -0.186 4.167 4.350 0.006 0.000 0.193 47 E C 2.376 178.994 176.600 0.030 0.000 0.989 47 E CA 1.016 57.276 56.400 -0.234 0.000 0.800 47 E CB -0.421 28.996 29.700 -0.472 0.000 0.746 47 E HN 0.290 nan 8.360 nan 0.000 0.452 48 S N 0.493 116.240 115.700 0.079 0.000 2.370 48 S HA -0.128 4.345 4.470 0.006 0.000 0.226 48 S C 1.972 176.559 174.600 -0.022 0.000 1.033 48 S CA 0.768 59.052 58.200 0.140 0.000 1.011 48 S CB -0.047 63.273 63.200 0.200 0.000 0.852 48 S HN 0.099 nan 8.310 nan 0.000 0.457 49 I N 1.966 122.418 120.570 -0.197 0.000 2.315 49 I HA -0.101 4.072 4.170 0.006 0.000 0.248 49 I C 2.003 178.024 176.117 -0.160 0.000 1.117 49 I CA 1.309 62.479 61.300 -0.218 0.000 1.404 49 I CB -1.532 36.270 38.000 -0.330 0.000 1.071 49 I HN 0.287 nan 8.210 nan 0.000 0.419 50 D N 0.795 121.101 120.400 -0.157 0.000 2.144 50 D HA -0.152 4.492 4.640 0.006 0.000 0.199 50 D C 2.129 178.245 176.300 -0.305 0.000 0.984 50 D CA 0.906 54.767 54.000 -0.232 0.000 0.834 50 D CB -0.026 40.674 40.800 -0.166 0.000 0.955 50 D HN 0.324 nan 8.370 nan 0.000 0.465 51 E N 0.136 120.310 120.200 -0.043 0.000 2.106 51 E HA -0.093 4.260 4.350 0.006 0.000 0.192 51 E C 2.248 178.848 176.600 0.000 0.000 0.984 51 E CA 0.448 56.899 56.400 0.085 0.000 0.806 51 E CB -0.250 29.518 29.700 0.114 0.000 0.750 51 E HN 0.431 nan 8.360 nan 0.000 0.458 52 M N 0.653 120.224 119.600 -0.048 0.000 2.108 52 M HA -0.188 4.296 4.480 0.006 0.000 0.261 52 M C 2.162 178.423 176.300 -0.066 0.000 1.066 52 M CA 1.615 56.884 55.300 -0.051 0.000 1.107 52 M CB -0.344 32.220 32.600 -0.060 0.000 1.356 52 M HN -0.040 nan 8.290 nan 0.000 0.406 53 K N -0.663 119.655 120.400 -0.137 0.000 2.097 53 K HA -0.121 4.202 4.320 0.006 0.000 0.205 53 K C 1.663 178.207 176.600 -0.094 0.000 1.050 53 K CA 1.392 57.594 56.287 -0.141 0.000 0.938 53 K CB -0.364 32.012 32.500 -0.206 0.000 0.718 53 K HN 0.507 nan 8.250 nan 0.000 0.442 54 H N 0.383 119.457 119.070 0.007 0.000 2.321 54 H HA -0.078 4.481 4.556 0.005 0.000 0.300 54 H C 2.213 177.548 175.328 0.012 0.000 1.087 54 H CA 1.012 57.069 56.048 0.015 0.000 1.319 54 H CB -0.091 29.685 29.762 0.025 0.000 1.379 54 H HN 0.265 nan 8.280 nan 0.000 0.501 55 A N 1.076 123.969 122.820 0.122 0.000 1.903 55 A HA -0.316 4.007 4.320 0.006 0.000 0.219 55 A C 2.083 179.693 177.584 0.044 0.000 1.191 55 A CA 2.200 54.274 52.037 0.062 0.000 0.638 55 A CB -0.591 18.426 19.000 0.028 0.000 0.823 55 A HN 0.464 nan 8.150 nan 0.000 0.451 56 D N -0.548 119.869 120.400 0.027 0.000 2.097 56 D HA -0.140 4.503 4.640 0.006 0.000 0.195 56 D C 1.930 178.249 176.300 0.032 0.000 0.989 56 D CA 1.497 55.508 54.000 0.018 0.000 0.827 56 D CB -0.171 40.629 40.800 0.001 0.000 0.966 56 D HN 0.419 nan 8.370 nan 0.000 0.456 57 K N -0.102 120.325 120.400 0.046 0.000 2.097 57 K HA -0.083 4.240 4.320 0.006 0.000 0.206 57 K C 2.435 179.070 176.600 0.058 0.000 1.049 57 K CA 0.462 56.780 56.287 0.052 0.000 0.933 57 K CB -0.199 32.343 32.500 0.070 0.000 0.717 57 K HN 0.288 nan 8.250 nan 0.000 0.442 58 L N 0.861 122.124 121.223 0.066 0.000 2.017 58 L HA -0.183 4.161 4.340 0.006 0.000 0.208 58 L C 2.444 179.349 176.870 0.057 0.000 1.073 58 L CA 1.113 55.991 54.840 0.063 0.000 0.745 58 L CB -0.445 41.650 42.059 0.060 0.000 0.894 58 L HN 0.117 nan 8.230 nan 0.000 0.432 59 I N -0.213 120.385 120.570 0.047 0.000 2.151 59 I HA -0.339 3.835 4.170 0.006 0.000 0.243 59 I C 2.446 178.595 176.117 0.054 0.000 1.080 59 I CA 1.546 62.871 61.300 0.041 0.000 1.339 59 I CB -0.366 37.651 38.000 0.029 0.000 1.039 59 I HN 0.321 nan 8.210 nan 0.000 0.409 60 E N 0.200 120.433 120.200 0.055 0.000 2.077 60 E HA -0.270 4.083 4.350 0.006 0.000 0.193 60 E C 2.237 178.902 176.600 0.109 0.000 0.989 60 E CA 1.062 57.502 56.400 0.066 0.000 0.800 60 E CB -0.099 29.625 29.700 0.041 0.000 0.746 60 E HN 0.239 nan 8.360 nan 0.000 0.452 61 R N 1.141 121.703 120.500 0.105 0.000 2.073 61 R HA -0.049 4.295 4.340 0.006 0.000 0.229 61 R C 1.973 178.378 176.300 0.175 0.000 1.120 61 R CA 1.076 57.270 56.100 0.157 0.000 0.967 61 R CB -0.407 29.961 30.300 0.114 0.000 0.862 61 R HN 0.143 nan 8.270 nan 0.000 0.436 62 I N 0.033 120.668 120.570 0.109 0.000 2.179 62 I HA -0.260 3.913 4.170 0.006 0.000 0.242 62 I C 1.593 177.749 176.117 0.065 0.000 1.088 62 I CA 0.734 62.079 61.300 0.076 0.000 1.357 62 I CB -0.258 37.772 38.000 0.050 0.000 1.051 62 I HN 0.156 nan 8.210 nan 0.000 0.409 63 L N -0.087 121.184 121.223 0.079 0.000 2.046 63 L HA -0.232 4.112 4.340 0.006 0.000 0.208 63 L C 2.352 179.275 176.870 0.088 0.000 1.077 63 L CA 1.846 56.726 54.840 0.067 0.000 0.747 63 L CB -1.368 40.733 42.059 0.070 0.000 0.896 63 L HN 0.234 nan 8.230 nan 0.000 0.432 64 F N -0.113 119.844 119.950 0.012 0.000 2.202 64 F HA -0.190 4.339 4.527 0.004 0.000 0.301 64 F C 2.024 177.832 175.800 0.012 0.000 1.082 64 F CA 1.360 59.367 58.000 0.012 0.000 1.313 64 F CB -0.246 38.763 39.000 0.015 0.000 1.024 64 F HN 0.009 nan 8.300 nan 0.000 0.495 65 L N 0.071 121.196 121.223 -0.165 0.000 2.599 65 L HA 0.005 4.349 4.340 0.006 0.000 0.230 65 L C 0.667 177.429 176.870 -0.180 0.000 1.141 65 L CA 0.757 55.448 54.840 -0.249 0.000 0.877 65 L CB -0.627 41.403 42.059 -0.047 0.000 1.009 65 L HN 0.186 nan 8.230 nan 0.000 0.447 66 E N -0.607 119.513 120.200 -0.132 0.000 2.957 66 E HA -0.150 4.203 4.350 0.006 0.000 0.287 66 E C 0.580 177.149 176.600 -0.052 0.000 0.976 66 E CA 0.414 56.761 56.400 -0.089 0.000 0.907 66 E CB -1.163 28.468 29.700 -0.115 0.000 1.456 66 E HN 0.594 nan 8.360 nan 0.000 0.421 67 G N -0.421 108.360 108.800 -0.031 0.000 2.557 67 G HA2 0.690 4.654 3.960 0.006 0.000 0.302 67 G HA3 0.690 4.654 3.960 0.006 0.000 0.302 67 G C -0.532 174.363 174.900 -0.008 0.000 1.311 67 G CA -0.806 44.283 45.100 -0.018 0.000 1.030 67 G HN 0.051 nan 8.290 nan 0.000 0.509 68 L N 1.227 122.446 121.223 -0.007 0.000 2.316 68 L HA 0.315 4.659 4.340 0.006 0.000 0.280 68 L C -2.294 174.575 176.870 -0.001 0.000 1.006 68 L CA -1.612 53.225 54.840 -0.005 0.000 0.836 68 L CB 2.341 44.394 42.059 -0.010 0.000 1.221 68 L HN 0.253 nan 8.230 nan 0.000 0.418 69 P HA 0.039 nan 4.420 nan 0.000 0.271 69 P C -0.784 176.516 177.300 -0.001 0.000 1.220 69 P CA -0.219 62.885 63.100 0.006 0.000 0.768 69 P CB 0.482 32.189 31.700 0.012 0.000 0.848 70 N N 3.352 122.050 118.700 -0.003 0.000 2.500 70 N HA 0.134 4.877 4.740 0.006 0.000 0.236 70 N C -0.382 175.122 175.510 -0.009 0.000 1.022 70 N CA -0.144 52.901 53.050 -0.009 0.000 0.935 70 N CB -0.030 38.449 38.487 -0.013 0.000 1.147 70 N HN 0.142 nan 8.380 nan 0.000 0.512 71 L N 2.764 123.981 121.223 -0.011 0.000 2.769 71 L HA 0.276 4.619 4.340 0.006 0.000 0.240 71 L C 1.759 178.617 176.870 -0.019 0.000 1.163 71 L CA 0.142 54.973 54.840 -0.015 0.000 0.962 71 L CB 0.297 42.347 42.059 -0.015 0.000 1.258 71 L HN 0.504 nan 8.230 nan 0.000 0.513 72 Q N -0.182 119.607 119.800 -0.018 0.000 2.259 72 Q HA 0.063 4.406 4.340 0.006 0.000 0.201 72 Q C -0.047 175.940 176.000 -0.021 0.000 0.938 72 Q CA 0.820 56.611 55.803 -0.020 0.000 0.872 72 Q CB 0.505 29.233 28.738 -0.018 0.000 0.971 72 Q HN 0.242 nan 8.270 nan 0.000 0.494 73 D N 0.970 121.357 120.400 -0.020 0.000 2.325 73 D HA 0.210 4.854 4.640 0.006 0.000 0.251 73 D C -1.035 175.251 176.300 -0.023 0.000 1.196 73 D CA -0.087 53.900 54.000 -0.021 0.000 0.866 73 D CB 1.150 41.938 40.800 -0.021 0.000 1.101 73 D HN 0.128 nan 8.370 nan 0.000 0.476 74 L N 3.000 124.208 121.223 -0.025 0.000 2.318 74 L HA 0.482 4.825 4.340 0.006 0.000 0.277 74 L C 0.647 177.501 176.870 -0.027 0.000 1.008 74 L CA -0.371 54.452 54.840 -0.029 0.000 0.846 74 L CB 1.302 43.341 42.059 -0.033 0.000 1.220 74 L HN 0.366 nan 8.230 nan 0.000 0.423 75 G N 3.146 111.931 108.800 -0.026 0.000 2.590 75 G HA2 0.042 4.005 3.960 0.006 0.000 0.276 75 G HA3 0.042 4.005 3.960 0.006 0.000 0.276 75 G C -0.525 174.360 174.900 -0.024 0.000 1.337 75 G CA -0.616 44.471 45.100 -0.022 0.000 1.030 75 G HN 0.665 nan 8.290 nan 0.000 0.534 76 K N -0.162 120.228 120.400 -0.017 0.000 2.312 76 K HA 0.208 4.531 4.320 0.006 0.000 0.287 76 K C -0.419 176.169 176.600 -0.020 0.000 1.062 76 K CA -0.705 55.573 56.287 -0.015 0.000 0.934 76 K CB 0.263 32.760 32.500 -0.006 0.000 1.027 76 K HN 0.037 nan 8.250 nan 0.000 0.478 77 L N 5.419 126.624 121.223 -0.030 0.000 2.455 77 L HA 0.113 4.456 4.340 0.006 0.000 0.272 77 L C 0.040 176.901 176.870 -0.014 0.000 1.174 77 L CA 0.392 55.206 54.840 -0.043 0.000 0.869 77 L CB 0.395 42.416 42.059 -0.064 0.000 1.130 77 L HN 0.495 nan 8.230 nan 0.000 0.474 78 L N 5.281 126.508 121.223 0.007 0.000 2.270 78 L HA 0.404 4.748 4.340 0.006 0.000 0.286 78 L C -0.348 176.581 176.870 0.100 0.000 1.059 78 L CA -0.211 54.663 54.840 0.057 0.000 0.839 78 L CB 0.401 42.514 42.059 0.089 0.000 1.221 78 L HN 0.354 nan 8.230 nan 0.000 0.431 79 I N 2.944 123.573 120.570 0.098 0.000 2.354 79 I HA 0.339 4.513 4.170 0.006 0.000 0.286 79 I C 0.916 177.156 176.117 0.204 0.000 1.007 79 I CA -0.033 61.372 61.300 0.176 0.000 1.167 79 I CB 1.398 39.429 38.000 0.052 0.000 1.320 79 I HN 0.532 nan 8.210 nan 0.000 0.458 80 G N 4.945 113.902 108.800 0.261 0.000 2.599 80 G HA2 0.315 4.279 3.960 0.006 0.000 0.264 80 G HA3 0.315 4.279 3.960 0.006 0.000 0.264 80 G C 0.575 175.537 174.900 0.103 0.000 1.200 80 G CA -0.254 44.905 45.100 0.099 0.000 0.896 80 G HN 0.797 nan 8.290 nan 0.000 0.536 81 E N -1.444 118.819 120.200 0.106 0.000 2.562 81 E HA 0.112 4.465 4.350 0.006 0.000 0.214 81 E C 0.092 176.807 176.600 0.192 0.000 0.979 81 E CA -0.284 56.215 56.400 0.164 0.000 1.002 81 E CB 0.199 29.963 29.700 0.107 0.000 1.048 81 E HN 0.502 nan 8.360 nan 0.000 0.488 82 N N -0.821 117.951 118.700 0.121 0.000 2.774 82 N HA 0.163 4.907 4.740 0.006 0.000 0.264 82 N C 0.251 175.857 175.510 0.159 0.000 1.415 82 N CA -0.543 52.541 53.050 0.056 0.000 0.815 82 N CB 1.125 39.586 38.487 -0.043 0.000 1.514 82 N HN -0.264 nan 8.380 nan 0.000 0.523 83 T N -0.021 114.681 114.554 0.247 0.000 2.684 83 T HA -0.160 4.194 4.350 0.006 0.000 0.267 83 T C 1.173 176.023 174.700 0.250 0.000 1.036 83 T CA 1.908 64.297 62.100 0.482 0.000 1.148 83 T CB -0.384 68.775 68.868 0.484 0.000 0.863 83 T HN 0.517 nan 8.240 nan 0.000 0.436 84 Q N 1.290 121.145 119.800 0.092 0.000 2.077 84 Q HA -0.121 4.222 4.340 0.006 0.000 0.206 84 Q C 2.222 178.233 176.000 0.019 0.000 0.989 84 Q CA 1.662 57.468 55.803 0.005 0.000 0.853 84 Q CB -0.353 28.369 28.738 -0.027 0.000 0.907 84 Q HN 0.656 nan 8.270 nan 0.000 0.418 85 E N -0.399 119.819 120.200 0.031 0.000 2.112 85 E HA -0.059 4.294 4.350 0.006 0.000 0.190 85 E C 1.976 178.582 176.600 0.010 0.000 0.979 85 E CA 0.844 57.258 56.400 0.024 0.000 0.814 85 E CB -0.163 29.556 29.700 0.031 0.000 0.762 85 E HN 0.337 nan 8.360 nan 0.000 0.460 86 M N 0.699 120.267 119.600 -0.054 0.000 2.108 86 M HA -0.184 4.299 4.480 0.006 0.000 0.261 86 M C 2.260 178.511 176.300 -0.082 0.000 1.066 86 M CA 1.479 56.578 55.300 -0.335 0.000 1.107 86 M CB -0.304 31.833 32.600 -0.772 0.000 1.356 86 M HN 0.091 nan 8.290 nan 0.000 0.406 87 L N -0.518 120.770 121.223 0.107 0.000 2.046 87 L HA -0.230 4.114 4.340 0.006 0.000 0.208 87 L C 2.673 179.576 176.870 0.055 0.000 1.077 87 L CA 1.191 56.103 54.840 0.120 0.000 0.747 87 L CB -0.592 41.491 42.059 0.040 0.000 0.896 87 L HN 0.308 nan 8.230 nan 0.000 0.432 88 Q N -0.539 119.280 119.800 0.031 0.000 2.119 88 Q HA -0.169 4.175 4.340 0.006 0.000 0.201 88 Q C 2.324 178.363 176.000 0.065 0.000 0.972 88 Q CA 1.841 57.660 55.803 0.026 0.000 0.847 88 Q CB -0.383 28.360 28.738 0.010 0.000 0.903 88 Q HN 0.485 nan 8.270 nan 0.000 0.433 89 C N 0.795 120.156 119.300 0.101 0.000 2.432 89 C HA -0.132 4.331 4.460 0.006 0.000 0.277 89 C C 2.085 177.207 174.990 0.219 0.000 1.249 89 C CA 0.936 60.052 59.018 0.163 0.000 1.725 89 C CB -0.956 26.928 27.740 0.241 0.000 2.028 89 C HN 0.589 nan 8.230 nan 0.000 0.477 90 D N 0.552 121.119 120.400 0.278 0.000 2.123 90 D HA -0.117 4.526 4.640 0.006 0.000 0.196 90 D C 1.886 178.280 176.300 0.156 0.000 0.992 90 D CA 0.955 55.154 54.000 0.332 0.000 0.833 90 D CB -0.583 40.368 40.800 0.251 0.000 0.954 90 D HN 0.349 nan 8.370 nan 0.000 0.455 91 L N 1.172 122.433 121.223 0.064 0.000 2.093 91 L HA -0.089 4.255 4.340 0.006 0.000 0.208 91 L C 1.503 178.399 176.870 0.045 0.000 1.085 91 L CA 1.584 56.431 54.840 0.011 0.000 0.755 91 L CB -0.684 41.368 42.059 -0.013 0.000 0.904 91 L HN -0.114 nan 8.230 nan 0.000 0.435 92 N N -0.205 118.533 118.700 0.063 0.000 2.084 92 N HA -0.205 4.539 4.740 0.006 0.000 0.190 92 N C 1.834 177.388 175.510 0.073 0.000 1.030 92 N CA 1.693 54.779 53.050 0.060 0.000 0.849 92 N CB -0.603 37.920 38.487 0.061 0.000 1.012 92 N HN 0.332 nan 8.380 nan 0.000 0.423 93 L N 2.010 123.297 121.223 0.106 0.000 2.046 93 L HA -0.113 4.230 4.340 0.006 0.000 0.208 93 L C 1.974 178.912 176.870 0.113 0.000 1.077 93 L CA 1.739 56.645 54.840 0.111 0.000 0.747 93 L CB -0.493 41.656 42.059 0.149 0.000 0.896 93 L HN 0.063 nan 8.230 nan 0.000 0.432 94 E N -0.349 119.930 120.200 0.131 0.000 2.110 94 E HA -0.196 4.158 4.350 0.006 0.000 0.193 94 E C 2.315 178.961 176.600 0.077 0.000 0.988 94 E CA 1.411 57.882 56.400 0.119 0.000 0.804 94 E CB -0.360 29.393 29.700 0.088 0.000 0.745 94 E HN 0.533 nan 8.360 nan 0.000 0.458 95 L N 0.867 122.124 121.223 0.057 0.000 2.046 95 L HA -0.198 4.145 4.340 0.006 0.000 0.208 95 L C 2.552 179.448 176.870 0.044 0.000 1.077 95 L CA 1.058 55.925 54.840 0.044 0.000 0.747 95 L CB -0.472 41.607 42.059 0.034 0.000 0.896 95 L HN 0.039 nan 8.230 nan 0.000 0.432 96 K N 0.943 121.371 120.400 0.046 0.000 2.009 96 K HA -0.153 4.170 4.320 0.006 0.000 0.210 96 K C 2.045 178.672 176.600 0.044 0.000 1.049 96 K CA 1.954 58.266 56.287 0.042 0.000 0.929 96 K CB -0.661 31.863 32.500 0.040 0.000 0.714 96 K HN 0.213 nan 8.250 nan 0.000 0.440 97 A N -0.399 122.453 122.820 0.053 0.000 1.908 97 A HA -0.169 4.154 4.320 0.006 0.000 0.218 97 A C 2.425 180.035 177.584 0.044 0.000 1.181 97 A CA 2.459 54.526 52.037 0.051 0.000 0.627 97 A CB -1.226 17.816 19.000 0.070 0.000 0.818 97 A HN 0.473 nan 8.150 nan 0.000 0.445 98 T N -1.003 113.579 114.554 0.047 0.000 2.777 98 T HA -0.104 4.250 4.350 0.006 0.000 0.266 98 T C 2.011 176.730 174.700 0.032 0.000 1.040 98 T CA 1.650 63.773 62.100 0.038 0.000 1.141 98 T CB -0.170 68.724 68.868 0.043 0.000 0.868 98 T HN 0.588 nan 8.240 nan 0.000 0.444 99 K N 0.566 120.986 120.400 0.035 0.000 2.032 99 K HA -0.170 4.153 4.320 0.006 0.000 0.209 99 K C 1.810 178.433 176.600 0.038 0.000 1.048 99 K CA 1.906 58.213 56.287 0.034 0.000 0.927 99 K CB -0.120 32.400 32.500 0.033 0.000 0.712 99 K HN 0.234 nan 8.250 nan 0.000 0.441 100 D N 0.789 121.216 120.400 0.045 0.000 2.117 100 D HA -0.170 4.473 4.640 0.006 0.000 0.197 100 D C 1.938 178.268 176.300 0.051 0.000 0.987 100 D CA 0.729 54.766 54.000 0.062 0.000 0.829 100 D CB -0.136 40.702 40.800 0.064 0.000 0.961 100 D HN 0.137 nan 8.370 nan 0.000 0.460 101 L N 1.069 122.310 121.223 0.030 0.000 2.042 101 L HA -0.118 4.225 4.340 0.006 0.000 0.210 101 L C 2.407 179.273 176.870 -0.006 0.000 1.076 101 L CA 1.426 56.272 54.840 0.010 0.000 0.749 101 L CB -0.896 41.165 42.059 0.004 0.000 0.893 101 L HN 0.047 nan 8.230 nan 0.000 0.432 102 R N -0.355 120.148 120.500 0.004 0.000 2.091 102 R HA -0.199 4.145 4.340 0.006 0.000 0.238 102 R C 2.075 178.364 176.300 -0.018 0.000 1.136 102 R CA 1.474 57.573 56.100 -0.001 0.000 0.959 102 R CB -0.286 30.021 30.300 0.011 0.000 0.856 102 R HN 0.479 nan 8.270 nan 0.000 0.437 103 E N 0.449 120.643 120.200 -0.010 0.000 2.110 103 E HA -0.169 4.184 4.350 0.006 0.000 0.193 103 E C 2.043 178.512 176.600 -0.220 0.000 0.988 103 E CA 1.189 57.573 56.400 -0.026 0.000 0.804 103 E CB -0.080 29.666 29.700 0.077 0.000 0.745 103 E HN 0.381 nan 8.360 nan 0.000 0.458 104 A N 0.815 123.475 122.820 -0.267 0.000 1.898 104 A HA -0.156 4.167 4.320 0.006 0.000 0.216 104 A C 2.141 179.582 177.584 -0.238 0.000 1.181 104 A CA 1.015 52.770 52.037 -0.471 0.000 0.620 104 A CB -0.467 18.437 19.000 -0.160 0.000 0.819 104 A HN 0.144 nan 8.150 nan 0.000 0.442 105 I N -0.390 120.114 120.570 -0.110 0.000 2.252 105 I HA -0.202 3.972 4.170 0.006 0.000 0.245 105 I C 2.349 178.440 176.117 -0.044 0.000 1.102 105 I CA 0.998 62.269 61.300 -0.049 0.000 1.385 105 I CB -0.289 37.701 38.000 -0.016 0.000 1.064 105 I HN 0.154 nan 8.210 nan 0.000 0.414 106 V N 0.583 120.470 119.914 -0.045 0.000 2.250 106 V HA -0.393 3.730 4.120 0.006 0.000 0.250 106 V C 2.500 178.568 176.094 -0.042 0.000 1.060 106 V CA 2.634 64.920 62.300 -0.024 0.000 1.030 106 V CB -1.056 30.765 31.823 -0.004 0.000 0.643 106 V HN 0.516 nan 8.190 nan 0.000 0.445 107 H N -0.800 118.181 119.070 -0.148 0.000 2.326 107 H HA -0.163 4.396 4.556 0.006 0.000 0.301 107 H C 2.287 177.566 175.328 -0.082 0.000 1.081 107 H CA 2.216 58.197 56.048 -0.111 0.000 1.334 107 H CB -0.518 29.159 29.762 -0.141 0.000 1.385 107 H HN 0.426 nan 8.280 nan 0.000 0.504 108 C N 0.614 119.840 119.300 -0.124 0.000 2.385 108 C HA -0.170 4.293 4.460 0.006 0.000 0.275 108 C C 2.667 177.549 174.990 -0.180 0.000 1.207 108 C CA 1.635 60.577 59.018 -0.127 0.000 1.760 108 C CB -0.826 26.890 27.740 -0.041 0.000 2.051 108 C HN 0.720 nan 8.230 nan 0.000 0.467 109 E N 0.639 120.783 120.200 -0.094 0.000 2.085 109 E HA -0.235 4.118 4.350 0.006 0.000 0.194 109 E C 2.145 178.725 176.600 -0.032 0.000 0.994 109 E CA 1.562 57.956 56.400 -0.010 0.000 0.801 109 E CB -0.435 29.299 29.700 0.056 0.000 0.743 109 E HN 0.660 nan 8.360 nan 0.000 0.453 110 Q N -0.544 119.172 119.800 -0.139 0.000 2.084 110 Q HA -0.114 4.230 4.340 0.006 0.000 0.202 110 Q C 1.851 177.676 176.000 -0.292 0.000 0.978 110 Q CA 1.914 57.616 55.803 -0.169 0.000 0.844 110 Q CB 0.086 28.675 28.738 -0.248 0.000 0.898 110 Q HN 0.414 nan 8.270 nan 0.000 0.426 111 V N -3.746 115.916 119.914 -0.420 0.000 3.514 111 V HA 0.122 4.245 4.120 0.006 0.000 0.301 111 V C -0.319 175.521 176.094 -0.422 0.000 1.346 111 V CA 0.404 62.422 62.300 -0.469 0.000 1.156 111 V CB -0.975 30.641 31.823 -0.344 0.000 1.029 111 V HN 0.520 nan 8.190 nan 0.000 0.428 112 H N -0.926 117.874 119.070 -0.451 0.000 2.903 112 H HA -0.158 4.401 4.556 0.004 0.000 0.285 112 H C 0.064 174.893 175.328 -0.833 0.000 1.231 112 H CA 0.569 56.096 56.048 -0.870 0.000 1.135 112 H CB -1.227 28.268 29.762 -0.445 0.000 1.328 112 H HN 0.619 nan 8.280 nan 0.000 0.388 113 D N 0.287 120.435 120.400 -0.421 0.000 2.631 113 D HA 0.056 4.699 4.640 0.006 0.000 0.227 113 D C 0.692 176.903 176.300 -0.148 0.000 1.146 113 D CA -0.242 53.634 54.000 -0.208 0.000 1.009 113 D CB -0.237 40.519 40.800 -0.073 0.000 1.057 113 D HN 0.329 nan 8.370 nan 0.000 0.509 114 Y N 0.440 120.772 120.300 0.054 0.000 2.352 114 Y HA -0.150 4.402 4.550 0.004 0.000 0.292 114 Y C 2.348 178.265 175.900 0.029 0.000 1.136 114 Y CA 0.355 58.474 58.100 0.031 0.000 1.227 114 Y CB -0.461 38.008 38.460 0.015 0.000 0.991 114 Y HN 0.178 nan 8.280 nan 0.000 0.545 115 V N -1.259 118.752 119.914 0.161 0.000 2.379 115 V HA -0.225 3.898 4.120 0.006 0.000 0.245 115 V C 2.203 178.347 176.094 0.083 0.000 1.044 115 V CA 1.938 64.301 62.300 0.105 0.000 1.036 115 V CB -0.840 31.034 31.823 0.084 0.000 0.664 115 V HN 0.325 nan 8.190 nan 0.000 0.453 116 S N -0.192 115.557 115.700 0.083 0.000 2.368 116 S HA -0.225 4.248 4.470 0.006 0.000 0.225 116 S C 2.095 176.729 174.600 0.057 0.000 1.030 116 S CA 1.651 59.894 58.200 0.070 0.000 0.999 116 S CB -0.430 62.812 63.200 0.071 0.000 0.844 116 S HN 0.533 nan 8.310 nan 0.000 0.459 117 R N 1.230 121.767 120.500 0.062 0.000 2.096 117 R HA -0.212 4.132 4.340 0.006 0.000 0.240 117 R C 1.878 178.212 176.300 0.057 0.000 1.139 117 R CA 2.160 58.296 56.100 0.061 0.000 0.952 117 R CB -0.596 29.766 30.300 0.103 0.000 0.854 117 R HN 0.347 nan 8.270 nan 0.000 0.436 118 D N 0.151 120.593 120.400 0.070 0.000 2.117 118 D HA -0.162 4.481 4.640 0.006 0.000 0.197 118 D C 2.079 178.402 176.300 0.038 0.000 0.987 118 D CA 0.961 54.991 54.000 0.051 0.000 0.829 118 D CB -0.054 40.777 40.800 0.052 0.000 0.961 118 D HN 0.246 nan 8.370 nan 0.000 0.460 119 L N -0.044 121.203 121.223 0.041 0.000 2.012 119 L HA -0.185 4.159 4.340 0.006 0.000 0.210 119 L C 2.155 179.039 176.870 0.023 0.000 1.073 119 L CA 1.165 56.027 54.840 0.037 0.000 0.748 119 L CB -0.170 41.916 42.059 0.044 0.000 0.891 119 L HN 0.190 nan 8.230 nan 0.000 0.431 120 L N -0.671 120.563 121.223 0.020 0.000 2.141 120 L HA -0.222 4.121 4.340 0.006 0.000 0.209 120 L C 2.893 179.757 176.870 -0.009 0.000 1.094 120 L CA 1.074 55.914 54.840 0.001 0.000 0.763 120 L CB -0.624 41.438 42.059 0.005 0.000 0.908 120 L HN 0.115 nan 8.230 nan 0.000 0.437 121 K N -0.144 120.260 120.400 0.007 0.000 2.057 121 K HA -0.191 4.132 4.320 0.006 0.000 0.207 121 K C 1.647 178.249 176.600 0.004 0.000 1.049 121 K CA 1.808 58.100 56.287 0.008 0.000 0.931 121 K CB -0.459 32.052 32.500 0.019 0.000 0.714 121 K HN 0.399 nan 8.250 nan 0.000 0.440 122 D N 0.227 120.633 120.400 0.009 0.000 2.117 122 D HA -0.036 4.607 4.640 0.006 0.000 0.197 122 D C 1.880 178.171 176.300 -0.016 0.000 0.987 122 D CA 1.540 55.550 54.000 0.018 0.000 0.829 122 D CB -0.213 40.613 40.800 0.042 0.000 0.961 122 D HN 0.409 nan 8.370 nan 0.000 0.460 123 I N 0.302 120.821 120.570 -0.085 0.000 2.315 123 I HA -0.220 3.953 4.170 0.006 0.000 0.248 123 I C 2.256 178.260 176.117 -0.188 0.000 1.117 123 I CA 0.382 61.506 61.300 -0.293 0.000 1.404 123 I CB -0.058 37.755 38.000 -0.312 0.000 1.071 123 I HN 0.024 nan 8.210 nan 0.000 0.419 124 L N 1.149 122.326 121.223 -0.077 0.000 2.056 124 L HA -0.210 4.133 4.340 0.006 0.000 0.207 124 L C 2.435 179.307 176.870 0.003 0.000 1.078 124 L CA 1.938 56.762 54.840 -0.026 0.000 0.749 124 L CB -0.736 41.319 42.059 -0.007 0.000 0.901 124 L HN 0.269 nan 8.230 nan 0.000 0.433 125 E N -1.374 118.832 120.200 0.009 0.000 2.077 125 E HA -0.240 4.113 4.350 0.006 0.000 0.193 125 E C 2.246 178.879 176.600 0.054 0.000 0.989 125 E CA 1.292 57.712 56.400 0.034 0.000 0.800 125 E CB -0.230 29.490 29.700 0.035 0.000 0.746 125 E HN 0.540 nan 8.360 nan 0.000 0.452 126 S N -0.085 115.647 115.700 0.053 0.000 2.383 126 S HA -0.140 4.333 4.470 0.006 0.000 0.227 126 S C 1.739 176.417 174.600 0.130 0.000 1.026 126 S CA 1.149 59.411 58.200 0.103 0.000 0.981 126 S CB -0.257 63.047 63.200 0.174 0.000 0.818 126 S HN 0.293 nan 8.310 nan 0.000 0.472 127 E N 1.309 121.560 120.200 0.086 0.000 2.107 127 E HA -0.078 4.276 4.350 0.006 0.000 0.191 127 E C 2.048 178.737 176.600 0.149 0.000 0.982 127 E CA 0.988 57.476 56.400 0.146 0.000 0.809 127 E CB -0.461 29.294 29.700 0.092 0.000 0.756 127 E HN 0.736 nan 8.360 nan 0.000 0.459 128 E N 0.971 121.232 120.200 0.101 0.000 2.153 128 E HA -0.171 4.182 4.350 0.006 0.000 0.194 128 E C 1.941 178.614 176.600 0.122 0.000 0.988 128 E CA 0.828 57.285 56.400 0.094 0.000 0.811 128 E CB -0.060 29.679 29.700 0.064 0.000 0.746 128 E HN 0.374 nan 8.360 nan 0.000 0.466 129 E N -0.137 120.145 120.200 0.137 0.000 2.150 129 E HA -0.192 4.162 4.350 0.006 0.000 0.193 129 E C 1.996 178.746 176.600 0.249 0.000 0.985 129 E CA 0.750 57.245 56.400 0.158 0.000 0.814 129 E CB -0.144 29.633 29.700 0.129 0.000 0.752 129 E HN 0.421 nan 8.360 nan 0.000 0.466 130 H N 0.391 119.543 119.070 0.137 0.000 2.395 130 H HA -0.020 4.539 4.556 0.005 0.000 0.299 130 H C 2.155 177.600 175.328 0.195 0.000 1.070 130 H CA 0.689 56.840 56.048 0.172 0.000 1.356 130 H CB 0.222 30.074 29.762 0.150 0.000 1.401 130 H HN 0.097 nan 8.280 nan 0.000 0.524 131 I N 0.670 121.333 120.570 0.154 0.000 2.226 131 I HA -0.258 3.915 4.170 0.006 0.000 0.245 131 I C 2.349 178.512 176.117 0.077 0.000 1.100 131 I CA 1.524 62.856 61.300 0.055 0.000 1.374 131 I CB -0.326 37.705 38.000 0.052 0.000 1.057 131 I HN 0.353 nan 8.210 nan 0.000 0.413 132 D N 0.597 121.067 120.400 0.118 0.000 2.092 132 D HA -0.303 4.340 4.640 0.006 0.000 0.193 132 D C 2.167 178.542 176.300 0.126 0.000 0.994 132 D CA 1.626 55.687 54.000 0.102 0.000 0.828 132 D CB -0.336 40.528 40.800 0.108 0.000 0.963 132 D HN 0.377 nan 8.370 nan 0.000 0.450 133 Y N 0.292 120.639 120.300 0.079 0.000 2.114 133 Y HA -0.217 4.337 4.550 0.006 0.000 0.282 133 Y C 1.982 177.885 175.900 0.005 0.000 1.165 133 Y CA 1.497 59.634 58.100 0.062 0.000 1.148 133 Y CB -0.461 38.092 38.460 0.154 0.000 0.972 133 Y HN 0.031 nan 8.280 nan 0.000 0.504 134 L N 0.877 122.099 121.223 -0.002 0.000 2.017 134 L HA -0.182 4.162 4.340 0.006 0.000 0.208 134 L C 2.379 179.134 176.870 -0.193 0.000 1.073 134 L CA 1.914 56.651 54.840 -0.171 0.000 0.745 134 L CB -1.471 40.531 42.059 -0.095 0.000 0.894 134 L HN 0.370 nan 8.230 nan 0.000 0.432 135 E N -1.227 118.908 120.200 -0.108 0.000 2.110 135 E HA -0.195 4.158 4.350 0.006 0.000 0.193 135 E C 1.959 178.484 176.600 -0.125 0.000 0.988 135 E CA 1.690 58.032 56.400 -0.096 0.000 0.804 135 E CB -0.061 29.610 29.700 -0.047 0.000 0.745 135 E HN 0.473 nan 8.360 nan 0.000 0.458 136 T N 1.175 115.650 114.554 -0.132 0.000 2.746 136 T HA -0.157 4.196 4.350 0.006 0.000 0.267 136 T C 1.752 176.331 174.700 -0.202 0.000 1.039 136 T CA 1.022 63.043 62.100 -0.132 0.000 1.142 136 T CB -0.094 68.720 68.868 -0.089 0.000 0.866 136 T HN 0.063 nan 8.240 nan 0.000 0.444 137 Q N 0.480 120.073 119.800 -0.346 0.000 2.079 137 Q HA 0.056 4.399 4.340 0.006 0.000 0.200 137 Q C 2.370 178.090 176.000 -0.466 0.000 0.974 137 Q CA 0.837 56.395 55.803 -0.407 0.000 0.840 137 Q CB -0.726 27.678 28.738 -0.556 0.000 0.898 137 Q HN 0.342 nan 8.270 nan 0.000 0.430 138 L N 0.017 121.035 121.223 -0.342 0.000 2.056 138 L HA -0.050 4.293 4.340 0.006 0.000 0.207 138 L C 2.270 178.999 176.870 -0.235 0.000 1.078 138 L CA 2.001 56.667 54.840 -0.289 0.000 0.749 138 L CB -1.787 40.162 42.059 -0.183 0.000 0.901 138 L HN 0.281 nan 8.230 nan 0.000 0.433 139 G N -0.562 108.132 108.800 -0.176 0.000 2.446 139 G HA2 -0.237 3.726 3.960 0.006 0.000 0.217 139 G HA3 -0.237 3.726 3.960 0.006 0.000 0.217 139 G C 1.756 176.588 174.900 -0.114 0.000 1.168 139 G CA 0.723 45.751 45.100 -0.120 0.000 0.771 139 G HN 0.350 nan 8.290 nan 0.000 0.551 140 L N 0.044 121.193 121.223 -0.123 0.000 2.079 140 L HA -0.056 4.288 4.340 0.006 0.000 0.210 140 L C 2.850 179.662 176.870 -0.097 0.000 1.081 140 L CA 0.605 55.416 54.840 -0.048 0.000 0.752 140 L CB -0.392 41.723 42.059 0.093 0.000 0.896 140 L HN 0.201 nan 8.230 nan 0.000 0.433 141 I N -0.606 119.766 120.570 -0.329 0.000 2.194 141 I HA -0.326 3.848 4.170 0.006 0.000 0.246 141 I C 2.742 178.783 176.117 -0.127 0.000 1.093 141 I CA 1.208 62.327 61.300 -0.302 0.000 1.355 141 I CB -0.284 37.460 38.000 -0.427 0.000 1.046 141 I HN 0.365 nan 8.210 nan 0.000 0.413 142 Q N 0.715 120.445 119.800 -0.117 0.000 2.119 142 Q HA -0.182 4.161 4.340 0.006 0.000 0.201 142 Q C 2.167 178.144 176.000 -0.038 0.000 0.972 142 Q CA 1.512 57.274 55.803 -0.068 0.000 0.847 142 Q CB -0.238 28.461 28.738 -0.065 0.000 0.903 142 Q HN 0.558 nan 8.270 nan 0.000 0.433 143 K N 0.135 120.517 120.400 -0.030 0.000 2.137 143 K HA -0.021 4.303 4.320 0.006 0.000 0.202 143 K C 2.001 178.604 176.600 0.006 0.000 1.052 143 K CA 1.243 57.523 56.287 -0.010 0.000 0.961 143 K CB 0.307 32.804 32.500 -0.006 0.000 0.741 143 K HN 0.176 nan 8.250 nan 0.000 0.452 144 V N -2.993 116.935 119.914 0.024 0.000 3.661 144 V HA 0.386 4.509 4.120 0.006 0.000 0.271 144 V C 0.473 176.590 176.094 0.039 0.000 1.315 144 V CA 0.177 62.501 62.300 0.039 0.000 1.072 144 V CB -0.092 31.772 31.823 0.069 0.000 0.830 144 V HN 0.308 nan 8.190 nan 0.000 0.443 145 G N 0.361 109.179 108.800 0.029 0.000 2.690 145 G HA2 -0.111 3.853 3.960 0.006 0.000 0.686 145 G HA3 -0.111 3.853 3.960 0.006 0.000 0.686 145 G C -0.342 174.588 174.900 0.050 0.000 1.277 145 G CA -0.099 45.013 45.100 0.020 0.000 0.799 145 G HN 0.722 nan 8.290 nan 0.000 0.613 146 L N 0.537 121.775 121.223 0.026 0.000 2.017 146 L HA 0.077 4.420 4.340 0.006 0.000 0.208 146 L C 2.562 179.480 176.870 0.081 0.000 1.073 146 L CA 3.115 57.983 54.840 0.046 0.000 0.745 146 L CB -0.674 41.386 42.059 0.002 0.000 0.894 146 L HN 0.817 nan 8.230 nan 0.000 0.432 147 E N -0.783 119.441 120.200 0.041 0.000 2.106 147 E HA -0.196 4.157 4.350 0.006 0.000 0.192 147 E C 1.882 178.501 176.600 0.032 0.000 0.984 147 E CA 1.085 57.501 56.400 0.028 0.000 0.806 147 E CB -0.132 29.572 29.700 0.007 0.000 0.750 147 E HN 0.520 nan 8.360 nan 0.000 0.458 148 N N 0.357 119.082 118.700 0.042 0.000 2.142 148 N HA -0.175 4.569 4.740 0.006 0.000 0.186 148 N C 1.574 177.114 175.510 0.050 0.000 1.023 148 N CA 0.874 53.943 53.050 0.032 0.000 0.852 148 N CB -0.519 37.989 38.487 0.034 0.000 0.998 148 N HN 0.218 nan 8.380 nan 0.000 0.424 149 Y N 1.542 121.842 120.300 -0.001 0.000 2.114 149 Y HA -0.150 4.403 4.550 0.005 0.000 0.282 149 Y C 2.091 178.033 175.900 0.070 0.000 1.165 149 Y CA 1.589 59.701 58.100 0.021 0.000 1.148 149 Y CB -0.356 38.077 38.460 -0.045 0.000 0.972 149 Y HN 0.012 nan 8.280 nan 0.000 0.504 150 L N -0.221 121.035 121.223 0.056 0.000 2.072 150 L HA -0.203 4.140 4.340 0.006 0.000 0.205 150 L C 2.640 179.475 176.870 -0.058 0.000 1.079 150 L CA 1.582 56.420 54.840 -0.004 0.000 0.752 150 L CB -0.751 41.339 42.059 0.051 0.000 0.906 150 L HN 0.299 nan 8.230 nan 0.000 0.436 151 Q N 0.245 120.010 119.800 -0.059 0.000 2.077 151 Q HA -0.231 4.112 4.340 0.006 0.000 0.206 151 Q C 2.146 178.041 176.000 -0.175 0.000 0.989 151 Q CA 2.147 57.885 55.803 -0.107 0.000 0.853 151 Q CB -0.012 28.680 28.738 -0.077 0.000 0.907 151 Q HN 0.372 nan 8.270 nan 0.000 0.418 152 S N -0.447 115.146 115.700 -0.178 0.000 2.537 152 S HA -0.117 4.356 4.470 0.006 0.000 0.240 152 S C 0.397 174.684 174.600 -0.521 0.000 0.981 152 S CA 0.938 58.961 58.200 -0.294 0.000 0.948 152 S CB -0.155 62.865 63.200 -0.301 0.000 0.759 152 S HN 0.482 nan 8.310 nan 0.000 0.531 153 H N -0.796 118.072 119.070 -0.336 0.000 2.784 153 H HA 0.386 4.945 4.556 0.005 0.000 0.273 153 H C 1.540 176.745 175.328 -0.205 0.000 1.112 153 H CA -0.118 55.752 56.048 -0.297 0.000 1.162 153 H CB 0.044 29.556 29.762 -0.417 0.000 1.586 153 H HN 0.274 nan 8.280 nan 0.000 0.548 154 M N -0.450 119.044 119.600 -0.177 0.000 2.117 154 M HA -0.057 4.427 4.480 0.006 0.000 0.262 154 M C 0.076 176.303 176.300 -0.121 0.000 1.065 154 M CA 1.575 56.756 55.300 -0.198 0.000 1.114 154 M CB -0.102 32.257 32.600 -0.402 0.000 1.361 154 M HN 0.324 nan 8.290 nan 0.000 0.408 155 H N 0.240 119.283 119.070 -0.044 0.000 2.457 155 H HA 0.270 4.830 4.556 0.006 0.000 0.335 155 H C -0.241 175.056 175.328 -0.052 0.000 1.115 155 H CA -1.043 54.982 56.048 -0.039 0.000 1.219 155 H CB 1.187 30.923 29.762 -0.043 0.000 1.471 155 H HN 0.120 nan 8.280 nan 0.000 0.491 156 E N 0.000 120.266 120.200 0.109 0.000 2.725 156 E HA 0.000 4.353 4.350 0.006 0.000 0.291 156 E CA 0.000 56.432 56.400 0.053 0.000 0.976 156 E CB 0.000 29.729 29.700 0.048 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440