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 2vsw_1_B DATA FIRST_RESID 5 DATA SEQUENCE MIGTQIVTER LVALLESGTE KVLLIDSRPF VEYNTSHILE AININCSKLM DATA SEQUENCE KRRLQQDKVL ITELIQHSAK HKVDIDCSQK VVVYDQSSQD VASLSSDCFL DATA SEQUENCE TVLLGKLEKS FNSVHLLAGG FAEFSRCFPG LCEG 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.295 176.300 -0.009 0.000 1.140 5 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 5 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 6 I N 2.430 122.995 120.570 -0.008 0.000 2.260 6 I HA 0.284 4.452 4.170 -0.004 0.000 0.237 6 I C 1.111 177.232 176.117 0.006 0.000 1.075 6 I CA 1.282 62.582 61.300 0.001 0.000 1.376 6 I CB -0.047 37.955 38.000 0.003 0.000 1.107 6 I HN 0.940 nan 8.210 nan 0.000 0.420 7 G N 2.411 111.214 108.800 0.004 0.000 3.081 7 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.603 7 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.603 7 G C -0.193 174.733 174.900 0.043 0.000 1.106 7 G CA -0.156 44.953 45.100 0.016 0.000 1.001 7 G HN 0.479 nan 8.290 nan 0.000 0.445 8 T N -0.811 113.786 114.554 0.073 0.000 2.930 8 T HA 0.857 5.205 4.350 -0.004 0.000 0.290 8 T C -0.269 174.548 174.700 0.195 0.000 1.052 8 T CA -0.798 61.390 62.100 0.147 0.000 1.017 8 T CB 2.644 71.655 68.868 0.238 0.000 1.137 8 T HN 0.618 nan 8.240 nan 0.000 0.511 9 Q N 0.252 120.144 119.800 0.154 0.000 2.399 9 Q HA 0.745 5.083 4.340 -0.004 0.000 0.276 9 Q C -1.237 174.775 176.000 0.020 0.000 1.098 9 Q CA -0.736 55.131 55.803 0.107 0.000 0.827 9 Q CB 2.786 31.564 28.738 0.067 0.000 1.386 9 Q HN 0.794 nan 8.270 nan 0.000 0.443 10 I N 1.428 122.004 120.570 0.010 0.000 2.465 10 I HA 0.510 4.677 4.170 -0.004 0.000 0.291 10 I C -0.855 175.267 176.117 0.008 0.000 1.014 10 I CA -1.330 59.938 61.300 -0.054 0.000 1.093 10 I CB 1.278 39.217 38.000 -0.101 0.000 1.267 10 I HN 0.585 nan 8.210 nan 0.000 0.431 11 V N 3.269 123.185 119.914 0.005 0.000 2.649 11 V HA 0.260 4.377 4.120 -0.004 0.000 0.292 11 V C 1.168 177.294 176.094 0.054 0.000 1.055 11 V CA 0.015 62.336 62.300 0.035 0.000 1.023 11 V CB 0.855 32.694 31.823 0.027 0.000 0.992 11 V HN 0.921 nan 8.190 nan 0.000 0.480 12 T N 2.055 116.668 114.554 0.097 0.000 2.701 12 T HA -0.298 4.050 4.350 -0.004 0.000 0.265 12 T C 1.585 176.332 174.700 0.078 0.000 1.032 12 T CA 2.739 64.935 62.100 0.159 0.000 1.158 12 T CB -0.325 68.654 68.868 0.185 0.000 0.854 12 T HN 0.973 nan 8.240 nan 0.000 0.463 13 E N -0.037 120.204 120.200 0.069 0.000 2.072 13 E HA -0.133 4.215 4.350 -0.004 0.000 0.191 13 E C 2.435 179.027 176.600 -0.014 0.000 0.985 13 E CA 0.679 57.107 56.400 0.046 0.000 0.801 13 E CB 0.127 29.872 29.700 0.075 0.000 0.750 13 E HN 0.162 nan 8.360 nan 0.000 0.452 14 R N 0.269 120.764 120.500 -0.008 0.000 2.189 14 R HA -0.073 4.265 4.340 -0.004 0.000 0.218 14 R C 2.282 178.560 176.300 -0.037 0.000 1.074 14 R CA 0.297 56.381 56.100 -0.027 0.000 0.991 14 R CB -0.697 29.580 30.300 -0.038 0.000 0.883 14 R HN 0.248 nan 8.270 nan 0.000 0.457 15 L N 0.531 121.739 121.223 -0.025 0.000 1.994 15 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 15 L C 2.054 178.896 176.870 -0.047 0.000 1.071 15 L CA 1.554 56.382 54.840 -0.019 0.000 0.745 15 L CB -0.555 41.517 42.059 0.022 0.000 0.892 15 L HN -0.151 nan 8.230 nan 0.000 0.431 16 V N 0.380 120.225 119.914 -0.115 0.000 2.255 16 V HA -0.319 3.799 4.120 -0.004 0.000 0.247 16 V C 2.855 178.883 176.094 -0.110 0.000 1.051 16 V CA 1.744 63.924 62.300 -0.201 0.000 1.018 16 V CB -1.656 29.845 31.823 -0.536 0.000 0.641 16 V HN 0.624 nan 8.190 nan 0.000 0.445 17 A N 0.130 122.902 122.820 -0.081 0.000 1.903 17 A HA -0.273 4.045 4.320 -0.004 0.000 0.219 17 A C 2.209 179.775 177.584 -0.029 0.000 1.191 17 A CA 2.439 54.453 52.037 -0.039 0.000 0.638 17 A CB -0.725 18.260 19.000 -0.025 0.000 0.823 17 A HN 0.501 nan 8.150 nan 0.000 0.451 18 L N -0.633 120.572 121.223 -0.031 0.000 2.131 18 L HA -0.102 4.236 4.340 -0.004 0.000 0.210 18 L C 2.171 179.032 176.870 -0.014 0.000 1.092 18 L CA 1.646 56.475 54.840 -0.019 0.000 0.759 18 L CB -0.321 41.727 42.059 -0.019 0.000 0.903 18 L HN 0.419 nan 8.230 nan 0.000 0.435 19 L N -1.161 120.049 121.223 -0.022 0.000 2.084 19 L HA -0.082 4.256 4.340 -0.004 0.000 0.202 19 L C 2.511 179.375 176.870 -0.009 0.000 1.074 19 L CA 1.034 55.866 54.840 -0.013 0.000 0.757 19 L CB -0.653 41.395 42.059 -0.017 0.000 0.918 19 L HN 0.216 nan 8.230 nan 0.000 0.444 20 E N 0.278 120.468 120.200 -0.017 0.000 2.086 20 E HA -0.188 4.160 4.350 -0.004 0.000 0.200 20 E C 0.906 177.506 176.600 -0.000 0.000 1.012 20 E CA 1.562 57.958 56.400 -0.007 0.000 0.812 20 E CB -0.130 29.565 29.700 -0.010 0.000 0.743 20 E HN 0.433 nan 8.360 nan 0.000 0.453 21 S N 0.536 116.235 115.700 -0.001 0.000 2.642 21 S HA 0.352 4.820 4.470 -0.004 0.000 0.309 21 S C 0.361 174.964 174.600 0.004 0.000 1.125 21 S CA -0.525 57.677 58.200 0.003 0.000 1.055 21 S CB 1.129 64.330 63.200 0.002 0.000 1.157 21 S HN 0.204 nan 8.310 nan 0.000 0.513 22 G N 2.263 111.067 108.800 0.007 0.000 2.726 22 G HA2 0.395 4.353 3.960 -0.004 0.000 0.283 22 G HA3 0.395 4.353 3.960 -0.004 0.000 0.283 22 G C 0.810 175.717 174.900 0.011 0.000 0.689 22 G CA 0.117 45.223 45.100 0.010 0.000 2.087 22 G HN 0.935 nan 8.290 nan 0.000 0.546 23 T N -0.123 114.437 114.554 0.011 0.000 3.001 23 T HA 0.335 4.683 4.350 -0.004 0.000 0.251 23 T C 0.843 175.552 174.700 0.016 0.000 1.040 23 T CA 0.384 62.492 62.100 0.012 0.000 0.985 23 T CB 0.356 69.230 68.868 0.011 0.000 1.011 23 T HN 0.353 nan 8.240 nan 0.000 0.509 24 E N 0.962 121.173 120.200 0.017 0.000 2.340 24 E HA 0.442 4.790 4.350 -0.004 0.000 0.273 24 E C -1.334 175.280 176.600 0.022 0.000 0.891 24 E CA -0.887 55.527 56.400 0.023 0.000 0.757 24 E CB 2.521 32.236 29.700 0.026 0.000 1.231 24 E HN 0.099 nan 8.360 nan 0.000 0.439 25 K N 1.108 121.524 120.400 0.027 0.000 2.249 25 K HA 0.329 4.646 4.320 -0.004 0.000 0.280 25 K C -1.104 175.508 176.600 0.019 0.000 1.033 25 K CA -0.347 55.955 56.287 0.025 0.000 0.946 25 K CB 0.790 33.309 32.500 0.032 0.000 1.005 25 K HN 0.225 nan 8.250 nan 0.000 0.469 26 V N 5.490 125.409 119.914 0.009 0.000 2.448 26 V HA 0.401 4.518 4.120 -0.004 0.000 0.295 26 V C -0.986 175.094 176.094 -0.024 0.000 1.025 26 V CA -1.094 61.203 62.300 -0.005 0.000 0.859 26 V CB 1.337 33.159 31.823 -0.001 0.000 0.988 26 V HN 0.667 nan 8.190 nan 0.000 0.431 27 L N 6.128 127.310 121.223 -0.069 0.000 2.277 27 L HA 0.601 4.939 4.340 -0.004 0.000 0.284 27 L C -0.839 175.977 176.870 -0.090 0.000 1.028 27 L CA -0.247 54.531 54.840 -0.104 0.000 0.835 27 L CB 1.053 42.974 42.059 -0.229 0.000 1.215 27 L HN 0.569 nan 8.230 nan 0.000 0.425 28 L N 6.756 127.962 121.223 -0.029 0.000 2.257 28 L HA 0.520 4.858 4.340 -0.004 0.000 0.290 28 L C -0.566 176.323 176.870 0.032 0.000 1.044 28 L CA 0.158 55.015 54.840 0.028 0.000 0.810 28 L CB 0.945 43.044 42.059 0.066 0.000 1.193 28 L HN 0.510 nan 8.230 nan 0.000 0.425 29 I N 4.217 124.794 120.570 0.012 0.000 2.390 29 I HA 0.225 4.393 4.170 -0.004 0.000 0.283 29 I C -0.554 175.408 176.117 -0.258 0.000 1.016 29 I CA -0.623 60.620 61.300 -0.096 0.000 1.151 29 I CB 1.543 39.468 38.000 -0.124 0.000 1.293 29 I HN 0.450 nan 8.210 nan 0.000 0.458 30 D N 4.932 125.094 120.400 -0.396 0.000 2.365 30 D HA 0.082 4.720 4.640 -0.004 0.000 0.237 30 D C 0.792 176.810 176.300 -0.471 0.000 1.190 30 D CA -0.048 53.445 54.000 -0.844 0.000 0.867 30 D CB 1.213 41.752 40.800 -0.435 0.000 1.050 30 D HN 0.510 nan 8.370 nan 0.000 0.491 31 S N 3.526 118.992 115.700 -0.391 0.000 2.618 31 S HA 0.239 4.707 4.470 -0.004 0.000 0.242 31 S C 0.604 175.178 174.600 -0.045 0.000 0.972 31 S CA -0.630 57.516 58.200 -0.090 0.000 1.004 31 S CB 0.160 63.375 63.200 0.024 0.000 0.778 31 S HN 0.321 nan 8.310 nan 0.000 0.459 32 R N 1.116 121.540 120.500 -0.126 0.000 2.674 32 R HA 0.532 4.870 4.340 -0.004 0.000 0.266 32 R C -2.878 173.383 176.300 -0.066 0.000 1.016 32 R CA -2.515 53.544 56.100 -0.068 0.000 1.062 32 R CB -0.107 30.163 30.300 -0.050 0.000 1.142 32 R HN 0.131 nan 8.270 nan 0.000 0.517 33 P HA -0.134 nan 4.420 nan 0.000 0.264 33 P C 0.326 177.605 177.300 -0.035 0.000 1.179 33 P CA 0.394 63.466 63.100 -0.047 0.000 0.763 33 P CB 0.220 31.866 31.700 -0.090 0.000 0.806 34 F N 2.435 122.359 119.950 -0.043 0.000 2.154 34 F HA -0.218 4.307 4.527 -0.004 0.000 0.301 34 F C 1.419 177.262 175.800 0.071 0.000 1.087 34 F CA 1.328 59.333 58.000 0.008 0.000 1.274 34 F CB -1.644 37.345 39.000 -0.017 0.000 1.009 34 F HN 0.008 nan 8.300 nan 0.000 0.485 35 V N 0.986 120.240 119.914 -1.101 0.000 2.490 35 V HA -0.228 3.890 4.120 -0.004 0.000 0.250 35 V C 2.355 178.281 176.094 -0.280 0.000 1.061 35 V CA 2.136 63.976 62.300 -0.767 0.000 1.064 35 V CB -0.906 30.454 31.823 -0.773 0.000 0.670 35 V HN 0.442 nan 8.190 nan 0.000 0.461 36 E N -0.615 119.468 120.200 -0.195 0.000 2.072 36 E HA -0.212 4.136 4.350 -0.004 0.000 0.190 36 E C 2.121 178.682 176.600 -0.064 0.000 0.982 36 E CA 1.514 57.854 56.400 -0.099 0.000 0.803 36 E CB -0.260 29.400 29.700 -0.067 0.000 0.755 36 E HN 0.727 nan 8.360 nan 0.000 0.453 37 Y N 2.646 122.869 120.300 -0.128 0.000 2.070 37 Y HA -0.235 4.313 4.550 -0.003 0.000 0.280 37 Y C 1.937 177.880 175.900 0.072 0.000 1.148 37 Y CA 1.768 59.828 58.100 -0.066 0.000 1.125 37 Y CB -0.266 38.139 38.460 -0.091 0.000 0.975 37 Y HN -0.046 nan 8.280 nan 0.000 0.492 38 N N -0.443 118.298 118.700 0.069 0.000 2.289 38 N HA -0.144 4.594 4.740 -0.004 0.000 0.184 38 N C 1.694 177.180 175.510 -0.039 0.000 1.016 38 N CA 1.597 54.662 53.050 0.026 0.000 0.872 38 N CB -0.529 38.049 38.487 0.151 0.000 0.973 38 N HN 0.445 nan 8.380 nan 0.000 0.433 39 T N -0.616 113.900 114.554 -0.062 0.000 2.639 39 T HA -0.034 4.314 4.350 -0.004 0.000 0.261 39 T C 0.896 175.547 174.700 -0.083 0.000 1.053 39 T CA 0.984 63.048 62.100 -0.059 0.000 1.158 39 T CB -0.067 68.771 68.868 -0.051 0.000 0.863 39 T HN 0.177 nan 8.240 nan 0.000 0.413 40 S N 0.822 116.443 115.700 -0.132 0.000 2.543 40 S HA 0.483 4.951 4.470 -0.004 0.000 0.273 40 S C -1.693 172.672 174.600 -0.391 0.000 1.152 40 S CA -0.987 57.115 58.200 -0.163 0.000 0.910 40 S CB 0.887 64.147 63.200 0.100 0.000 1.105 40 S HN 0.622 nan 8.310 nan 0.000 0.465 41 H N 2.174 121.070 119.070 -0.290 0.000 3.016 41 H HA 0.523 5.076 4.556 -0.003 0.000 0.362 41 H C -0.788 174.616 175.328 0.127 0.000 1.233 41 H CA -1.028 54.833 56.048 -0.310 0.000 1.124 41 H CB 0.603 30.171 29.762 -0.324 0.000 1.850 41 H HN 0.564 nan 8.280 nan 0.000 0.549 42 I N 2.070 122.853 120.570 0.355 0.000 2.752 42 I HA -0.150 4.017 4.170 -0.004 0.000 0.289 42 I C 0.786 177.022 176.117 0.198 0.000 1.197 42 I CA -0.215 61.154 61.300 0.115 0.000 1.432 42 I CB 0.086 37.831 38.000 -0.426 0.000 1.359 42 I HN 0.346 nan 8.210 nan 0.000 0.571 43 L N 7.675 128.972 121.223 0.123 0.000 2.653 43 L HA -0.142 4.196 4.340 -0.004 0.000 0.288 43 L C 1.225 178.195 176.870 0.166 0.000 1.243 43 L CA 1.174 56.088 54.840 0.124 0.000 0.906 43 L CB -0.505 41.609 42.059 0.092 0.000 1.154 43 L HN 0.754 nan 8.230 nan 0.000 0.498 44 E N 0.928 121.256 120.200 0.214 0.000 3.799 44 E HA -0.279 4.068 4.350 -0.004 0.000 0.320 44 E C 0.386 177.092 176.600 0.178 0.000 0.760 44 E CA 0.711 57.215 56.400 0.174 0.000 1.153 44 E CB -1.131 28.630 29.700 0.102 0.000 1.589 44 E HN 0.871 nan 8.360 nan 0.000 0.448 45 A N 0.986 123.963 122.820 0.262 0.000 2.483 45 A HA 0.392 4.710 4.320 -0.004 0.000 0.238 45 A C 0.380 178.050 177.584 0.143 0.000 1.070 45 A CA 0.196 52.373 52.037 0.233 0.000 0.770 45 A CB 0.281 19.532 19.000 0.417 0.000 1.008 45 A HN 0.250 nan 8.150 nan 0.000 0.497 46 I N 2.322 122.901 120.570 0.016 0.000 2.365 46 I HA 0.119 4.287 4.170 -0.004 0.000 0.291 46 I C 0.595 176.511 176.117 -0.335 0.000 1.004 46 I CA -0.167 61.055 61.300 -0.129 0.000 1.311 46 I CB 1.116 39.061 38.000 -0.092 0.000 1.401 46 I HN 0.771 nan 8.210 nan 0.000 0.491 47 N N 7.424 125.707 118.700 -0.694 0.000 2.434 47 N HA 0.375 5.112 4.740 -0.004 0.000 0.272 47 N C -1.020 174.254 175.510 -0.393 0.000 1.040 47 N CA -0.455 52.101 53.050 -0.823 0.000 0.956 47 N CB 0.962 38.490 38.487 -1.598 0.000 1.108 47 N HN 0.482 nan 8.380 nan 0.000 0.481 48 I N 3.023 123.451 120.570 -0.235 0.000 2.428 48 I HA 0.067 4.234 4.170 -0.004 0.000 0.279 48 I C 0.080 176.183 176.117 -0.024 0.000 1.040 48 I CA -0.831 60.427 61.300 -0.069 0.000 1.171 48 I CB 0.775 38.792 38.000 0.028 0.000 1.312 48 I HN 0.564 nan 8.210 nan 0.000 0.470 49 N N 4.237 122.881 118.700 -0.094 0.000 2.131 49 N HA -0.187 4.551 4.740 -0.004 0.000 0.276 49 N C 0.611 175.880 175.510 -0.401 0.000 1.295 49 N CA 0.521 53.476 53.050 -0.158 0.000 0.818 49 N CB 0.548 38.952 38.487 -0.138 0.000 1.049 49 N HN 0.670 nan 8.380 nan 0.000 0.484 50 C N 3.592 122.616 119.300 -0.460 0.000 2.340 50 C HA 0.191 4.648 4.460 -0.004 0.000 0.375 50 C C 1.004 175.511 174.990 -0.805 0.000 1.306 50 C CA -0.296 58.195 59.018 -0.878 0.000 1.622 50 C CB -2.613 24.910 27.740 -0.361 0.000 1.719 50 C HN 0.639 nan 8.230 nan 0.000 0.592 51 S N 0.659 115.962 115.700 -0.662 0.000 2.510 51 S HA 0.067 4.535 4.470 -0.004 0.000 0.279 51 S C 1.428 175.841 174.600 -0.311 0.000 1.284 51 S CA 0.131 58.118 58.200 -0.356 0.000 1.059 51 S CB 0.784 63.852 63.200 -0.219 0.000 0.901 51 S HN 0.685 nan 8.310 nan 0.000 0.491 52 K N 4.590 124.886 120.400 -0.172 0.000 2.442 52 K HA 0.028 4.346 4.320 -0.004 0.000 0.198 52 K C 1.702 178.283 176.600 -0.032 0.000 1.042 52 K CA 1.283 57.529 56.287 -0.068 0.000 0.958 52 K CB -0.761 31.716 32.500 -0.038 0.000 0.766 52 K HN 0.802 nan 8.250 nan 0.000 0.474 53 L N -0.710 120.479 121.223 -0.057 0.000 2.162 53 L HA 0.135 4.473 4.340 -0.004 0.000 0.205 53 L C 2.391 179.250 176.870 -0.019 0.000 1.086 53 L CA 1.406 56.224 54.840 -0.035 0.000 0.778 53 L CB -0.214 41.815 42.059 -0.049 0.000 0.928 53 L HN 0.289 nan 8.230 nan 0.000 0.446 54 M N 0.081 119.661 119.600 -0.034 0.000 2.254 54 M HA -0.163 4.315 4.480 -0.004 0.000 0.265 54 M C 2.096 178.488 176.300 0.153 0.000 1.066 54 M CA 1.648 56.966 55.300 0.030 0.000 1.123 54 M CB -0.374 32.230 32.600 0.007 0.000 1.388 54 M HN 0.095 nan 8.290 nan 0.000 0.425 55 K N -0.446 120.072 120.400 0.196 0.000 2.001 55 K HA -0.207 4.111 4.320 -0.004 0.000 0.214 55 K C 1.935 178.614 176.600 0.131 0.000 1.050 55 K CA 1.542 58.007 56.287 0.297 0.000 0.934 55 K CB -0.104 32.575 32.500 0.298 0.000 0.718 55 K HN 0.172 nan 8.250 nan 0.000 0.443 56 R N 0.675 121.221 120.500 0.075 0.000 2.159 56 R HA -0.095 4.243 4.340 -0.004 0.000 0.237 56 R C 2.230 178.548 176.300 0.030 0.000 1.131 56 R CA 1.284 57.408 56.100 0.041 0.000 0.982 56 R CB -0.441 29.872 30.300 0.022 0.000 0.868 56 R HN 0.381 nan 8.270 nan 0.000 0.453 57 R N -0.015 120.505 120.500 0.032 0.000 2.153 57 R HA 0.100 4.438 4.340 -0.004 0.000 0.218 57 R C 2.326 178.639 176.300 0.020 0.000 1.072 57 R CA 0.539 56.650 56.100 0.017 0.000 0.990 57 R CB -0.152 30.152 30.300 0.007 0.000 0.889 57 R HN 0.142 nan 8.270 nan 0.000 0.452 58 L N 1.105 122.351 121.223 0.037 0.000 2.044 58 L HA -0.168 4.170 4.340 -0.004 0.000 0.205 58 L C 2.571 179.444 176.870 0.005 0.000 1.075 58 L CA 1.264 56.115 54.840 0.020 0.000 0.747 58 L CB -0.437 41.632 42.059 0.016 0.000 0.903 58 L HN 0.228 nan 8.230 nan 0.000 0.435 59 Q N -0.835 118.971 119.800 0.011 0.000 2.291 59 Q HA -0.191 4.147 4.340 -0.004 0.000 0.205 59 Q C 1.616 177.617 176.000 0.002 0.000 0.970 59 Q CA 0.786 56.591 55.803 0.003 0.000 0.876 59 Q CB -0.273 28.470 28.738 0.009 0.000 0.935 59 Q HN 0.448 nan 8.270 nan 0.000 0.455 60 Q N 0.917 120.720 119.800 0.005 0.000 2.444 60 Q HA -0.018 4.320 4.340 -0.004 0.000 0.206 60 Q C -0.331 175.668 176.000 -0.002 0.000 0.948 60 Q CA 0.420 56.224 55.803 0.001 0.000 0.946 60 Q CB 0.067 28.806 28.738 0.002 0.000 1.027 60 Q HN 0.352 nan 8.270 nan 0.000 0.513 61 D N 0.277 120.675 120.400 -0.002 0.000 2.701 61 D HA -0.176 4.461 4.640 -0.004 0.000 0.235 61 D C 0.527 176.825 176.300 -0.004 0.000 1.155 61 D CA 0.565 54.562 54.000 -0.005 0.000 0.649 61 D CB -0.254 40.542 40.800 -0.008 0.000 1.050 61 D HN 0.161 nan 8.370 nan 0.000 0.425 62 K N -0.515 119.884 120.400 -0.002 0.000 2.367 62 K HA 0.198 4.516 4.320 -0.004 0.000 0.194 62 K C 0.481 177.078 176.600 -0.004 0.000 1.027 62 K CA 0.122 56.407 56.287 -0.004 0.000 1.075 62 K CB 1.345 33.841 32.500 -0.006 0.000 0.845 62 K HN 0.257 nan 8.250 nan 0.000 0.529 63 V N 1.379 121.292 119.914 -0.001 0.000 2.733 63 V HA 0.384 4.501 4.120 -0.004 0.000 0.306 63 V C -1.220 174.880 176.094 0.011 0.000 1.084 63 V CA -0.997 61.305 62.300 0.004 0.000 0.905 63 V CB 1.755 33.574 31.823 -0.007 0.000 1.010 63 V HN -0.021 nan 8.190 nan 0.000 0.424 64 L N 5.770 127.005 121.223 0.019 0.000 2.399 64 L HA 0.399 4.737 4.340 -0.004 0.000 0.266 64 L C 1.265 178.154 176.870 0.032 0.000 1.114 64 L CA -0.424 54.426 54.840 0.016 0.000 0.804 64 L CB 1.316 43.379 42.059 0.008 0.000 1.146 64 L HN 0.744 nan 8.230 nan 0.000 0.451 65 I N 1.573 122.160 120.570 0.030 0.000 2.226 65 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 65 I C 2.424 178.596 176.117 0.091 0.000 1.100 65 I CA 2.261 63.594 61.300 0.055 0.000 1.374 65 I CB -0.308 37.730 38.000 0.063 0.000 1.057 65 I HN 0.891 nan 8.210 nan 0.000 0.413 66 T N -2.333 112.272 114.554 0.084 0.000 2.915 66 T HA -0.192 4.156 4.350 -0.004 0.000 0.269 66 T C 1.842 176.587 174.700 0.075 0.000 1.071 66 T CA 1.389 63.547 62.100 0.096 0.000 1.132 66 T CB -0.572 68.306 68.868 0.018 0.000 0.878 66 T HN 0.562 nan 8.240 nan 0.000 0.479 67 E N 0.535 120.777 120.200 0.071 0.000 2.047 67 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 67 E C 2.065 178.775 176.600 0.184 0.000 0.987 67 E CA 0.897 57.364 56.400 0.112 0.000 0.799 67 E CB -0.191 29.577 29.700 0.113 0.000 0.752 67 E HN 0.424 nan 8.360 nan 0.000 0.449 68 L N 0.819 122.120 121.223 0.130 0.000 2.217 68 L HA -0.023 4.315 4.340 -0.004 0.000 0.211 68 L C 1.850 178.777 176.870 0.096 0.000 1.107 68 L CA 1.262 56.169 54.840 0.111 0.000 0.783 68 L CB -0.133 41.965 42.059 0.064 0.000 0.919 68 L HN 0.226 nan 8.230 nan 0.000 0.442 69 I N -0.669 119.950 120.570 0.081 0.000 2.333 69 I HA -0.220 3.948 4.170 -0.004 0.000 0.246 69 I C 2.858 178.999 176.117 0.039 0.000 1.106 69 I CA 1.203 62.533 61.300 0.050 0.000 1.411 69 I CB -0.594 37.450 38.000 0.073 0.000 1.082 69 I HN 0.440 nan 8.210 nan 0.000 0.420 70 Q N -0.211 119.614 119.800 0.041 0.000 2.172 70 Q HA -0.219 4.119 4.340 -0.004 0.000 0.200 70 Q C 2.044 178.019 176.000 -0.041 0.000 0.964 70 Q CA 1.354 57.150 55.803 -0.011 0.000 0.855 70 Q CB -1.119 27.593 28.738 -0.044 0.000 0.918 70 Q HN 0.558 nan 8.270 nan 0.000 0.444 71 H N -0.083 118.980 119.070 -0.011 0.000 2.423 71 H HA 0.047 4.601 4.556 -0.004 0.000 0.297 71 H C 1.210 176.516 175.328 -0.036 0.000 1.075 71 H CA 1.634 57.669 56.048 -0.021 0.000 1.342 71 H CB 0.321 30.070 29.762 -0.021 0.000 1.395 71 H HN 0.542 nan 8.280 nan 0.000 0.530 72 S N -0.025 115.719 115.700 0.072 0.000 2.660 72 S HA 0.343 4.811 4.470 -0.004 0.000 0.227 72 S C 0.595 175.169 174.600 -0.043 0.000 0.948 72 S CA -0.131 58.061 58.200 -0.013 0.000 0.948 72 S CB 0.328 63.493 63.200 -0.058 0.000 0.779 72 S HN 0.364 nan 8.310 nan 0.000 0.487 73 A N 0.915 123.725 122.820 -0.016 0.000 2.331 73 A HA 0.745 5.063 4.320 -0.004 0.000 0.320 73 A C 0.902 178.486 177.584 0.001 0.000 1.138 73 A CA -0.460 51.569 52.037 -0.012 0.000 0.790 73 A CB 0.840 19.835 19.000 -0.007 0.000 1.206 73 A HN 0.217 nan 8.150 nan 0.000 0.470 74 K N 0.573 120.983 120.400 0.017 0.000 2.007 74 K HA 0.190 4.507 4.320 -0.004 0.000 0.206 74 K C 1.286 177.897 176.600 0.019 0.000 1.047 74 K CA 2.181 58.483 56.287 0.025 0.000 0.937 74 K CB -1.633 30.894 32.500 0.046 0.000 0.718 74 K HN 1.580 nan 8.250 nan 0.000 0.438 75 H N -0.286 118.798 119.070 0.024 0.000 2.639 75 H HA 0.488 5.042 4.556 -0.004 0.000 0.373 75 H C 0.531 175.863 175.328 0.008 0.000 1.372 75 H CA 0.248 56.307 56.048 0.019 0.000 1.448 75 H CB 0.243 30.021 29.762 0.027 0.000 1.544 75 H HN 0.391 nan 8.280 nan 0.000 0.615 76 K N 0.952 121.355 120.400 0.006 0.000 2.171 76 K HA 0.496 4.814 4.320 -0.004 0.000 0.274 76 K C 0.097 176.702 176.600 0.008 0.000 1.110 76 K CA 0.368 56.655 56.287 0.000 0.000 0.952 76 K CB -0.724 31.776 32.500 -0.000 0.000 1.309 76 K HN 1.127 nan 8.250 nan 0.000 0.414 77 V N 3.257 123.176 119.914 0.007 0.000 2.450 77 V HA 0.158 4.276 4.120 -0.004 0.000 0.281 77 V C 0.392 176.503 176.094 0.029 0.000 1.019 77 V CA 0.201 62.512 62.300 0.019 0.000 1.062 77 V CB 0.162 31.995 31.823 0.018 0.000 0.979 77 V HN 0.917 nan 8.190 nan 0.000 0.477 78 D N 5.285 125.708 120.400 0.038 0.000 2.359 78 D HA 0.372 5.010 4.640 -0.004 0.000 0.250 78 D C 0.363 176.715 176.300 0.087 0.000 1.264 78 D CA -0.308 53.720 54.000 0.047 0.000 0.911 78 D CB 0.401 41.226 40.800 0.042 0.000 1.056 78 D HN 0.718 nan 8.370 nan 0.000 0.499 79 I N 0.954 121.577 120.570 0.089 0.000 2.494 79 I HA 0.380 4.548 4.170 -0.004 0.000 0.289 79 I C -0.490 175.680 176.117 0.089 0.000 1.106 79 I CA -0.253 61.131 61.300 0.140 0.000 1.369 79 I CB 0.681 38.728 38.000 0.079 0.000 1.410 79 I HN 0.140 nan 8.210 nan 0.000 0.523 80 D N 5.740 126.242 120.400 0.171 0.000 2.855 80 D HA 0.196 4.834 4.640 -0.004 0.000 0.241 80 D C 0.604 176.983 176.300 0.132 0.000 1.277 80 D CA -0.850 53.207 54.000 0.095 0.000 0.918 80 D CB 1.865 42.724 40.800 0.099 0.000 1.462 80 D HN 0.781 nan 8.370 nan 0.000 0.559 81 C N 2.234 121.503 119.300 -0.051 0.000 2.419 81 C HA 0.008 4.466 4.460 -0.004 0.000 0.283 81 C C 1.905 176.961 174.990 0.111 0.000 1.373 81 C CA 0.762 59.720 59.018 -0.099 0.000 1.781 81 C CB -1.473 26.155 27.740 -0.187 0.000 1.886 81 C HN 0.535 nan 8.230 nan 0.000 0.520 82 S N -0.654 115.106 115.700 0.100 0.000 2.634 82 S HA 0.142 4.610 4.470 -0.004 0.000 0.221 82 S C 0.443 175.115 174.600 0.120 0.000 0.952 82 S CA -0.148 58.109 58.200 0.095 0.000 0.930 82 S CB -0.665 62.567 63.200 0.055 0.000 0.780 82 S HN 0.826 nan 8.310 nan 0.000 0.498 83 Q N 1.961 121.873 119.800 0.187 0.000 2.314 83 Q HA 0.230 4.568 4.340 -0.004 0.000 0.258 83 Q C -0.436 175.613 176.000 0.081 0.000 0.954 83 Q CA -0.219 55.660 55.803 0.128 0.000 0.890 83 Q CB 0.637 29.453 28.738 0.131 0.000 1.210 83 Q HN 0.199 nan 8.270 nan 0.000 0.410 84 K N 2.235 122.659 120.400 0.040 0.000 2.349 84 K HA 0.197 4.515 4.320 -0.004 0.000 0.288 84 K C -0.716 175.856 176.600 -0.046 0.000 1.058 84 K CA -0.133 56.173 56.287 0.033 0.000 0.953 84 K CB 0.629 33.170 32.500 0.069 0.000 0.997 84 K HN 0.309 nan 8.250 nan 0.000 0.477 85 V N 3.598 123.448 119.914 -0.107 0.000 2.398 85 V HA 0.284 4.402 4.120 -0.004 0.000 0.286 85 V C -0.077 175.971 176.094 -0.077 0.000 1.026 85 V CA -0.965 61.210 62.300 -0.208 0.000 0.868 85 V CB 1.812 33.367 31.823 -0.446 0.000 0.982 85 V HN 0.377 nan 8.190 nan 0.000 0.443 86 V N 5.843 125.733 119.914 -0.040 0.000 2.407 86 V HA 0.450 4.567 4.120 -0.004 0.000 0.291 86 V C -0.174 175.950 176.094 0.049 0.000 1.018 86 V CA -0.552 61.770 62.300 0.037 0.000 0.842 86 V CB 1.877 33.734 31.823 0.056 0.000 0.996 86 V HN 0.651 nan 8.190 nan 0.000 0.426 87 V N 5.549 125.493 119.914 0.051 0.000 2.539 87 V HA 0.643 4.761 4.120 -0.004 0.000 0.292 87 V C -0.615 175.573 176.094 0.157 0.000 1.045 87 V CA -0.746 61.578 62.300 0.040 0.000 0.945 87 V CB 1.227 33.035 31.823 -0.025 0.000 0.993 87 V HN 0.895 nan 8.190 nan 0.000 0.464 88 Y N 1.143 121.455 120.300 0.020 0.000 2.504 88 Y HA 0.828 5.375 4.550 -0.004 0.000 0.344 88 Y C -0.727 175.220 175.900 0.078 0.000 1.023 88 Y CA -1.176 56.958 58.100 0.057 0.000 1.020 88 Y CB 1.616 40.120 38.460 0.072 0.000 1.282 88 Y HN 0.685 nan 8.280 nan 0.000 0.454 89 D N 1.262 121.773 120.400 0.185 0.000 2.577 89 D HA 0.212 4.849 4.640 -0.004 0.000 0.248 89 D C 0.792 177.261 176.300 0.281 0.000 1.181 89 D CA -0.232 53.847 54.000 0.131 0.000 1.083 89 D CB 0.233 41.095 40.800 0.102 0.000 1.198 89 D HN 0.569 nan 8.370 nan 0.000 0.626 90 Q N -0.337 119.587 119.800 0.206 0.000 1.994 90 Q HA 0.017 4.355 4.340 -0.004 0.000 0.198 90 Q C 0.773 176.910 176.000 0.229 0.000 0.976 90 Q CA 2.524 58.472 55.803 0.242 0.000 0.828 90 Q CB -0.087 28.748 28.738 0.161 0.000 0.894 90 Q HN 0.531 nan 8.270 nan 0.000 0.432 91 S N -1.862 113.935 115.700 0.163 0.000 2.924 91 S HA 0.389 4.856 4.470 -0.004 0.000 0.244 91 S C -0.670 173.993 174.600 0.104 0.000 0.842 91 S CA -0.593 57.686 58.200 0.130 0.000 1.086 91 S CB 0.027 63.289 63.200 0.104 0.000 1.295 91 S HN 0.055 nan 8.310 nan 0.000 0.500 92 S N 2.593 118.359 115.700 0.111 0.000 2.505 92 S HA 0.262 4.730 4.470 -0.004 0.000 0.276 92 S C 1.057 175.707 174.600 0.083 0.000 1.274 92 S CA -0.493 57.760 58.200 0.088 0.000 1.053 92 S CB 1.019 64.271 63.200 0.086 0.000 0.919 92 S HN 0.428 nan 8.310 nan 0.000 0.490 93 Q N 2.041 121.880 119.800 0.066 0.000 2.137 93 Q HA 0.047 4.385 4.340 -0.004 0.000 0.198 93 Q C 0.117 176.151 176.000 0.057 0.000 0.960 93 Q CA 1.189 57.027 55.803 0.058 0.000 0.847 93 Q CB -0.092 28.674 28.738 0.046 0.000 0.915 93 Q HN 0.914 nan 8.270 nan 0.000 0.448 94 D N -3.819 116.613 120.400 0.053 0.000 2.713 94 D HA 0.134 4.771 4.640 -0.004 0.000 0.306 94 D C 0.344 176.672 176.300 0.046 0.000 1.299 94 D CA -0.588 53.442 54.000 0.050 0.000 0.823 94 D CB 0.478 41.304 40.800 0.043 0.000 1.353 94 D HN -0.267 nan 8.370 nan 0.000 0.447 95 V N 0.011 119.950 119.914 0.042 0.000 2.667 95 V HA -0.005 4.113 4.120 -0.004 0.000 0.252 95 V C 2.350 178.460 176.094 0.027 0.000 1.065 95 V CA 2.058 64.377 62.300 0.033 0.000 1.083 95 V CB -0.892 30.948 31.823 0.029 0.000 0.692 95 V HN 0.758 nan 8.190 nan 0.000 0.468 96 A N 0.735 123.571 122.820 0.027 0.000 1.969 96 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 96 A C 2.312 179.910 177.584 0.023 0.000 1.169 96 A CA 1.784 53.834 52.037 0.023 0.000 0.635 96 A CB -0.562 18.451 19.000 0.022 0.000 0.810 96 A HN 0.675 nan 8.150 nan 0.000 0.445 97 S N -0.694 115.023 115.700 0.027 0.000 2.720 97 S HA 0.347 4.815 4.470 -0.004 0.000 0.222 97 S C 0.300 174.918 174.600 0.030 0.000 0.958 97 S CA -0.296 57.921 58.200 0.028 0.000 0.943 97 S CB -0.716 62.503 63.200 0.032 0.000 0.779 97 S HN 0.349 nan 8.310 nan 0.000 0.526 98 L N 2.447 123.686 121.223 0.027 0.000 2.343 98 L HA 0.464 4.802 4.340 -0.004 0.000 0.275 98 L C 0.755 177.639 176.870 0.023 0.000 1.056 98 L CA -0.784 54.073 54.840 0.028 0.000 0.804 98 L CB 1.570 43.644 42.059 0.024 0.000 1.203 98 L HN 0.300 nan 8.230 nan 0.000 0.440 99 S N 0.496 116.212 115.700 0.026 0.000 2.593 99 S HA 0.102 4.570 4.470 -0.004 0.000 0.269 99 S C 0.976 175.587 174.600 0.019 0.000 1.334 99 S CA -0.562 57.652 58.200 0.023 0.000 1.015 99 S CB 1.380 64.595 63.200 0.026 0.000 0.912 99 S HN 0.607 nan 8.310 nan 0.000 0.541 100 S N 0.896 116.605 115.700 0.015 0.000 2.423 100 S HA 0.070 4.538 4.470 -0.004 0.000 0.231 100 S C 1.292 175.898 174.600 0.011 0.000 1.014 100 S CA 1.153 59.360 58.200 0.010 0.000 0.965 100 S CB -0.731 62.474 63.200 0.009 0.000 0.785 100 S HN 1.020 nan 8.310 nan 0.000 0.495 101 D N 0.488 120.899 120.400 0.018 0.000 2.696 101 D HA 0.429 5.067 4.640 -0.004 0.000 0.269 101 D C 0.234 176.559 176.300 0.041 0.000 1.319 101 D CA -0.045 53.969 54.000 0.024 0.000 0.826 101 D CB -0.701 40.112 40.800 0.022 0.000 1.086 101 D HN 0.576 nan 8.370 nan 0.000 0.481 102 C N -3.308 116.019 119.300 0.044 0.000 2.351 102 C HA 0.796 5.254 4.460 -0.004 0.000 0.359 102 C C 1.677 176.729 174.990 0.103 0.000 1.193 102 C CA -0.792 58.273 59.018 0.079 0.000 2.270 102 C CB 0.099 27.882 27.740 0.072 0.000 2.369 102 C HN 0.391 nan 8.230 nan 0.000 0.553 103 F N 1.051 120.997 119.950 -0.007 0.000 2.091 103 F HA -0.121 4.405 4.527 -0.003 0.000 0.299 103 F C 1.922 177.713 175.800 -0.015 0.000 1.103 103 F CA 2.243 60.235 58.000 -0.014 0.000 1.228 103 F CB -0.425 38.564 39.000 -0.019 0.000 0.984 103 F HN 0.625 nan 8.300 nan 0.000 0.477 104 L N 0.184 121.404 121.223 -0.007 0.000 1.990 104 L HA -0.246 4.092 4.340 -0.004 0.000 0.213 104 L C 2.449 179.235 176.870 -0.139 0.000 1.072 104 L CA 2.630 57.411 54.840 -0.099 0.000 0.755 104 L CB -1.435 40.632 42.059 0.013 0.000 0.889 104 L HN 0.214 nan 8.230 nan 0.000 0.432 105 T N -1.533 112.977 114.554 -0.073 0.000 2.746 105 T HA -0.163 4.185 4.350 -0.004 0.000 0.267 105 T C 1.990 176.632 174.700 -0.097 0.000 1.039 105 T CA 1.477 63.540 62.100 -0.062 0.000 1.142 105 T CB -0.307 68.546 68.868 -0.024 0.000 0.866 105 T HN 0.166 nan 8.240 nan 0.000 0.444 106 V N 1.331 121.170 119.914 -0.126 0.000 2.343 106 V HA -0.107 4.011 4.120 -0.004 0.000 0.247 106 V C 2.345 178.299 176.094 -0.233 0.000 1.051 106 V CA 1.318 63.529 62.300 -0.149 0.000 1.036 106 V CB -0.488 31.262 31.823 -0.121 0.000 0.654 106 V HN 0.341 nan 8.190 nan 0.000 0.451 107 L N -0.506 120.478 121.223 -0.399 0.000 2.027 107 L HA -0.119 4.219 4.340 -0.004 0.000 0.206 107 L C 2.163 178.908 176.870 -0.208 0.000 1.074 107 L CA 1.907 56.499 54.840 -0.413 0.000 0.745 107 L CB -0.537 41.149 42.059 -0.621 0.000 0.898 107 L HN 0.202 nan 8.230 nan 0.000 0.433 108 L N -0.770 120.356 121.223 -0.160 0.000 2.083 108 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 108 L C 2.493 179.324 176.870 -0.065 0.000 1.083 108 L CA 1.184 55.968 54.840 -0.093 0.000 0.752 108 L CB -1.312 40.705 42.059 -0.069 0.000 0.899 108 L HN 0.469 nan 8.230 nan 0.000 0.433 109 G N -0.104 108.654 108.800 -0.070 0.000 2.421 109 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.216 109 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.216 109 G C 1.670 176.548 174.900 -0.037 0.000 1.171 109 G CA 0.399 45.471 45.100 -0.047 0.000 0.775 109 G HN 0.166 nan 8.290 nan 0.000 0.543 110 K N 0.167 120.539 120.400 -0.048 0.000 2.148 110 K HA 0.126 4.444 4.320 -0.004 0.000 0.204 110 K C 2.502 179.112 176.600 0.016 0.000 1.050 110 K CA 0.373 56.644 56.287 -0.027 0.000 0.942 110 K CB -0.377 32.098 32.500 -0.041 0.000 0.724 110 K HN 0.334 nan 8.250 nan 0.000 0.446 111 L N 0.853 122.093 121.223 0.028 0.000 2.072 111 L HA -0.121 4.217 4.340 -0.004 0.000 0.205 111 L C 2.203 179.167 176.870 0.157 0.000 1.079 111 L CA 1.103 56.026 54.840 0.137 0.000 0.752 111 L CB -0.233 41.850 42.059 0.041 0.000 0.906 111 L HN 0.201 nan 8.230 nan 0.000 0.436 112 E N -0.139 120.090 120.200 0.048 0.000 2.268 112 E HA -0.197 4.151 4.350 -0.004 0.000 0.195 112 E C 2.027 178.638 176.600 0.018 0.000 0.995 112 E CA 0.722 57.138 56.400 0.027 0.000 0.836 112 E CB 0.170 29.862 29.700 -0.013 0.000 0.763 112 E HN 0.390 nan 8.360 nan 0.000 0.491 113 K N -0.160 120.243 120.400 0.005 0.000 2.167 113 K HA 0.026 4.344 4.320 -0.004 0.000 0.203 113 K C 1.956 178.517 176.600 -0.065 0.000 1.052 113 K CA 0.759 57.031 56.287 -0.026 0.000 0.956 113 K CB 0.198 32.680 32.500 -0.030 0.000 0.735 113 K HN -0.094 nan 8.250 nan 0.000 0.451 114 S N -0.295 115.356 115.700 -0.082 0.000 2.503 114 S HA 0.181 4.649 4.470 -0.004 0.000 0.215 114 S C -0.182 174.083 174.600 -0.559 0.000 1.003 114 S CA 0.121 58.136 58.200 -0.308 0.000 0.910 114 S CB 0.256 63.237 63.200 -0.364 0.000 0.790 114 S HN 0.035 nan 8.310 nan 0.000 0.514 115 F N 1.255 121.180 119.950 -0.041 0.000 2.556 115 F HA 0.465 4.991 4.527 -0.001 0.000 0.314 115 F C 0.888 176.658 175.800 -0.050 0.000 1.106 115 F CA -1.144 56.831 58.000 -0.042 0.000 0.911 115 F CB 1.256 40.228 39.000 -0.047 0.000 1.190 115 F HN -0.226 nan 8.300 nan 0.000 0.448 116 N N 0.363 119.144 118.700 0.135 0.000 2.058 116 N HA -0.097 4.640 4.740 -0.004 0.000 0.191 116 N C 0.134 175.661 175.510 0.029 0.000 1.037 116 N CA 1.067 54.153 53.050 0.060 0.000 0.848 116 N CB -0.054 38.465 38.487 0.053 0.000 1.021 116 N HN 0.291 nan 8.380 nan 0.000 0.422 117 S N 0.735 116.451 115.700 0.027 0.000 2.498 117 S HA 0.484 4.952 4.470 -0.004 0.000 0.324 117 S C -0.614 173.847 174.600 -0.232 0.000 1.071 117 S CA -0.603 57.540 58.200 -0.095 0.000 1.113 117 S CB 1.435 64.664 63.200 0.049 0.000 0.976 117 S HN -0.115 nan 8.310 nan 0.000 0.462 118 V N 5.940 125.596 119.914 -0.429 0.000 2.483 118 V HA 0.521 4.639 4.120 -0.004 0.000 0.297 118 V C -0.737 175.028 176.094 -0.550 0.000 1.027 118 V CA -0.764 61.318 62.300 -0.364 0.000 0.855 118 V CB 1.505 33.232 31.823 -0.159 0.000 0.995 118 V HN 0.782 nan 8.190 nan 0.000 0.424 119 H N 3.883 122.946 119.070 -0.012 0.000 2.679 119 H HA 0.498 5.052 4.556 -0.004 0.000 0.360 119 H C -0.779 174.555 175.328 0.011 0.000 1.105 119 H CA -0.786 55.264 56.048 0.003 0.000 1.196 119 H CB 2.742 32.508 29.762 0.007 0.000 1.636 119 H HN 0.519 nan 8.280 nan 0.000 0.531 120 L N 2.986 124.293 121.223 0.140 0.000 2.349 120 L HA 0.127 4.465 4.340 -0.004 0.000 0.275 120 L C -0.379 176.564 176.870 0.122 0.000 1.115 120 L CA -0.525 54.380 54.840 0.108 0.000 0.820 120 L CB 0.444 42.553 42.059 0.082 0.000 1.135 120 L HN 0.430 nan 8.230 nan 0.000 0.445 121 L N 5.858 127.160 121.223 0.131 0.000 2.385 121 L HA 0.414 4.752 4.340 -0.004 0.000 0.281 121 L C 0.228 177.167 176.870 0.114 0.000 1.106 121 L CA 0.017 54.927 54.840 0.118 0.000 0.856 121 L CB 0.160 42.291 42.059 0.120 0.000 1.186 121 L HN 0.772 nan 8.230 nan 0.000 0.453 122 A N 4.420 127.295 122.820 0.091 0.000 2.505 122 A HA 0.486 4.804 4.320 -0.004 0.000 0.271 122 A C 1.323 178.960 177.584 0.088 0.000 1.112 122 A CA 0.530 52.615 52.037 0.081 0.000 0.781 122 A CB -0.915 18.121 19.000 0.060 0.000 1.059 122 A HN 1.696 nan 8.150 nan 0.000 0.508 123 G N 1.631 110.488 108.800 0.094 0.000 2.201 123 G HA2 0.247 4.205 3.960 -0.004 0.000 0.212 123 G HA3 0.247 4.205 3.960 -0.004 0.000 0.212 123 G C 1.588 176.563 174.900 0.124 0.000 0.994 123 G CA 0.516 45.672 45.100 0.093 0.000 0.644 123 G HN 2.883 nan 8.290 nan 0.000 0.508 124 G N -0.726 108.170 108.800 0.160 0.000 2.692 124 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.248 124 G HA3 -0.009 3.949 3.960 -0.004 0.000 0.248 124 G C 0.546 175.587 174.900 0.234 0.000 1.340 124 G CA 0.331 45.576 45.100 0.242 0.000 0.896 124 G HN 1.481 nan 8.290 nan 0.000 0.570 125 F N 1.928 121.989 119.950 0.186 0.000 2.699 125 F HA 0.306 4.830 4.527 -0.004 0.000 0.298 125 F C 2.531 178.412 175.800 0.135 0.000 1.154 125 F CA 1.809 59.862 58.000 0.089 0.000 1.457 125 F CB -0.342 38.786 39.000 0.212 0.000 1.106 125 F HN 0.734 nan 8.300 nan 0.000 0.585 126 A N 0.221 123.129 122.820 0.147 0.000 1.841 126 A HA -0.231 4.087 4.320 -0.004 0.000 0.214 126 A C 2.244 179.805 177.584 -0.039 0.000 1.195 126 A CA 1.793 53.863 52.037 0.054 0.000 0.611 126 A CB -0.965 18.091 19.000 0.094 0.000 0.835 126 A HN 0.499 nan 8.150 nan 0.000 0.443 127 E N -1.655 118.551 120.200 0.009 0.000 2.152 127 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 127 E C 1.768 178.352 176.600 -0.026 0.000 0.983 127 E CA 0.912 57.309 56.400 -0.005 0.000 0.818 127 E CB -0.210 29.511 29.700 0.034 0.000 0.758 127 E HN 0.582 nan 8.360 nan 0.000 0.467 128 F N 1.360 121.210 119.950 -0.166 0.000 2.084 128 F HA -0.197 4.328 4.527 -0.003 0.000 0.296 128 F C 2.549 178.198 175.800 -0.251 0.000 1.111 128 F CA 1.895 59.795 58.000 -0.167 0.000 1.224 128 F CB -0.324 38.523 39.000 -0.255 0.000 0.991 128 F HN 0.085 nan 8.300 nan 0.000 0.471 129 S N -0.090 115.404 115.700 -0.343 0.000 2.507 129 S HA -0.181 4.287 4.470 -0.004 0.000 0.235 129 S C 2.010 176.461 174.600 -0.249 0.000 0.988 129 S CA 0.757 58.706 58.200 -0.418 0.000 0.944 129 S CB -0.708 61.993 63.200 -0.832 0.000 0.762 129 S HN 0.550 nan 8.310 nan 0.000 0.526 130 R N -0.478 119.894 120.500 -0.213 0.000 2.299 130 R HA 0.204 4.542 4.340 -0.004 0.000 0.197 130 R C 0.818 176.987 176.300 -0.217 0.000 0.971 130 R CA 0.999 57.001 56.100 -0.164 0.000 1.030 130 R CB -0.176 30.057 30.300 -0.112 0.000 0.932 130 R HN 0.550 nan 8.270 nan 0.000 0.477 131 C N -1.612 117.508 119.300 -0.300 0.000 3.054 131 C HA 0.355 4.813 4.460 -0.004 0.000 0.527 131 C C -0.105 174.393 174.990 -0.820 0.000 1.347 131 C CA -0.483 58.236 59.018 -0.498 0.000 2.453 131 C CB 0.282 27.770 27.740 -0.419 0.000 3.406 131 C HN 0.263 nan 8.230 nan 0.000 0.562 132 F N 1.294 120.936 119.950 -0.514 0.000 2.523 132 F HA 0.348 4.874 4.527 -0.003 0.000 0.322 132 F C -2.057 173.580 175.800 -0.272 0.000 1.361 132 F CA -1.798 55.935 58.000 -0.445 0.000 1.151 132 F CB 0.084 38.675 39.000 -0.680 0.000 1.391 132 F HN 0.014 nan 8.300 nan 0.000 0.566 133 P HA -0.069 nan 4.420 nan 0.000 0.225 133 P C 1.788 179.104 177.300 0.027 0.000 1.148 133 P CA 0.977 64.058 63.100 -0.031 0.000 0.779 133 P CB 0.324 31.986 31.700 -0.062 0.000 0.780 134 G N -0.648 108.172 108.800 0.034 0.000 2.572 134 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.216 134 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.216 134 G C 1.040 175.995 174.900 0.092 0.000 1.133 134 G CA 0.082 45.213 45.100 0.051 0.000 0.791 134 G HN 0.257 nan 8.290 nan 0.000 0.538 135 L N 0.760 122.075 121.223 0.154 0.000 2.728 135 L HA 0.303 4.641 4.340 -0.004 0.000 0.235 135 L C 0.109 177.131 176.870 0.253 0.000 1.197 135 L CA -0.660 54.308 54.840 0.213 0.000 0.992 135 L CB -0.029 42.206 42.059 0.293 0.000 1.263 135 L HN 0.114 nan 8.230 nan 0.000 0.484 136 C N -0.411 118.998 119.300 0.181 0.000 2.486 136 C HA 0.525 4.982 4.460 -0.004 0.000 0.348 136 C C 0.336 175.324 174.990 -0.003 0.000 1.203 136 C CA -0.658 58.452 59.018 0.154 0.000 1.911 136 C CB 2.122 30.012 27.740 0.250 0.000 2.340 136 C HN 0.344 nan 8.230 nan 0.000 0.511 137 E N 0.060 120.152 120.200 -0.179 0.000 2.274 137 E HA 0.516 4.864 4.350 -0.004 0.000 0.269 137 E C -0.315 176.079 176.600 -0.343 0.000 0.891 137 E CA -0.082 56.149 56.400 -0.281 0.000 0.784 137 E CB 1.539 31.008 29.700 -0.385 0.000 1.225 137 E HN 0.904 nan 8.360 nan 0.000 0.412 138 G N 0.000 108.702 108.800 -0.163 0.000 5.446 138 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 138 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 138 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 138 G HN 0.000 nan 8.290 nan 0.000 0.925