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 2egi_1_F DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK NGKIVSIPKE VLE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.355 177.300 0.092 0.000 1.155 2 P CA 0.000 63.134 63.100 0.056 0.000 0.800 2 P CB 0.000 31.715 31.700 0.026 0.000 0.726 3 F N 2.198 122.131 119.950 -0.029 0.000 2.411 3 F HA 0.663 5.190 4.527 -0.000 0.000 0.350 3 F C -0.225 175.585 175.800 0.017 0.000 1.114 3 F CA -1.316 56.705 58.000 0.035 0.000 1.135 3 F CB 0.757 39.839 39.000 0.137 0.000 1.120 3 F HN 0.310 nan 8.300 nan 0.000 0.495 4 I N 7.586 127.760 120.570 -0.660 0.000 2.331 4 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 4 I C -1.147 174.617 176.117 -0.589 0.000 0.998 4 I CA -0.721 60.281 61.300 -0.497 0.000 1.267 4 I CB 0.853 38.610 38.000 -0.404 0.000 1.386 4 I HN 0.464 nan 8.210 nan 0.000 0.476 5 Y N 6.633 126.749 120.300 -0.307 0.000 2.328 5 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 5 Y C -0.313 175.487 175.900 -0.168 0.000 0.960 5 Y CA -0.956 57.021 58.100 -0.206 0.000 1.134 5 Y CB 0.836 39.302 38.460 0.011 0.000 1.166 5 Y HN 0.521 nan 8.280 nan 0.000 0.464 6 R N 4.791 124.866 120.500 -0.708 0.000 2.368 6 R HA 0.706 5.046 4.340 -0.000 0.000 0.302 6 R C -0.849 174.823 176.300 -1.047 0.000 1.002 6 R CA -1.006 54.680 56.100 -0.690 0.000 0.929 6 R CB 1.591 31.645 30.300 -0.411 0.000 1.073 6 R HN 0.651 nan 8.270 nan 0.000 0.464 7 R N 0.921 120.806 120.500 -1.024 0.000 2.692 7 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 7 R C -1.771 173.957 176.300 -0.954 0.000 1.030 7 R CA -0.774 54.708 56.100 -1.029 0.000 0.882 7 R CB 1.594 31.160 30.300 -1.223 0.000 1.250 7 R HN 0.627 nan 8.270 nan 0.000 0.465 8 R N 2.522 122.718 120.500 -0.506 0.000 2.621 8 R HA 0.535 4.875 4.340 -0.000 0.000 0.292 8 R C -1.045 175.243 176.300 -0.019 0.000 0.969 8 R CA -0.789 55.178 56.100 -0.221 0.000 0.887 8 R CB 1.872 32.079 30.300 -0.155 0.000 1.180 8 R HN 0.433 nan 8.270 nan 0.000 0.450 9 V N 5.150 125.143 119.914 0.130 0.000 2.540 9 V HA -0.005 4.115 4.120 -0.000 0.000 0.297 9 V C 0.243 176.398 176.094 0.103 0.000 1.024 9 V CA 0.242 62.625 62.300 0.139 0.000 1.105 9 V CB 1.026 32.905 31.823 0.093 0.000 0.938 9 V HN 0.683 nan 8.190 nan 0.000 0.482 10 Q N 2.488 122.326 119.800 0.064 0.000 2.227 10 Q HA 0.304 4.644 4.340 -0.000 0.000 0.245 10 Q C 0.750 176.808 176.000 0.096 0.000 0.926 10 Q CA -0.565 55.266 55.803 0.046 0.000 0.895 10 Q CB 1.001 29.531 28.738 -0.347 0.000 1.230 10 Q HN 0.695 nan 8.270 nan 0.000 0.450 11 F N 1.698 121.696 119.950 0.079 0.000 2.095 11 F HA -0.303 4.224 4.527 0.000 0.000 0.298 11 F C 1.886 177.618 175.800 -0.113 0.000 1.104 11 F CA 1.792 59.687 58.000 -0.175 0.000 1.232 11 F CB -0.044 38.697 39.000 -0.431 0.000 0.987 11 F HN 0.726 nan 8.300 nan 0.000 0.475 12 Y N -0.353 120.031 120.300 0.140 0.000 2.639 12 Y HA 0.021 4.571 4.550 -0.000 0.000 0.297 12 Y C 1.477 177.364 175.900 -0.022 0.000 1.151 12 Y CA 0.761 58.889 58.100 0.048 0.000 1.335 12 Y CB -1.628 36.883 38.460 0.086 0.000 0.994 12 Y HN 0.206 nan 8.280 nan 0.000 0.548 13 E N 1.053 121.019 120.200 -0.391 0.000 2.489 13 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 13 E C 0.615 177.133 176.600 -0.137 0.000 1.057 13 E CA 0.590 56.853 56.400 -0.228 0.000 0.866 13 E CB 0.076 29.622 29.700 -0.256 0.000 0.916 13 E HN 0.601 nan 8.360 nan 0.000 0.500 14 T N -0.364 114.080 114.554 -0.183 0.000 2.897 14 T HA 0.362 4.712 4.350 -0.000 0.000 0.278 14 T C -0.200 174.423 174.700 -0.128 0.000 0.981 14 T CA -0.963 61.046 62.100 -0.152 0.000 0.973 14 T CB 1.721 70.438 68.868 -0.251 0.000 1.092 14 T HN -0.040 nan 8.240 nan 0.000 0.543 15 D N -1.322 119.037 120.400 -0.068 0.000 2.732 15 D HA 0.579 5.219 4.640 -0.000 0.000 0.292 15 D C 1.326 177.607 176.300 -0.032 0.000 1.135 15 D CA -0.520 53.456 54.000 -0.040 0.000 1.071 15 D CB 0.560 41.386 40.800 0.043 0.000 1.457 15 D HN 0.608 nan 8.370 nan 0.000 0.547 16 A N -0.686 122.128 122.820 -0.009 0.000 2.032 16 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 16 A C 1.906 179.499 177.584 0.016 0.000 1.165 16 A CA 2.209 54.247 52.037 0.002 0.000 0.645 16 A CB -1.061 17.945 19.000 0.010 0.000 0.807 16 A HN 0.657 nan 8.150 nan 0.000 0.453 17 Q N -1.098 118.720 119.800 0.030 0.000 2.488 17 Q HA 0.162 4.502 4.340 -0.000 0.000 0.211 17 Q C 1.119 177.155 176.000 0.060 0.000 0.967 17 Q CA 1.004 56.832 55.803 0.041 0.000 0.926 17 Q CB -0.363 28.401 28.738 0.044 0.000 0.992 17 Q HN 0.951 nan 8.270 nan 0.000 0.506 18 G N 0.821 109.649 108.800 0.047 0.000 2.157 18 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 18 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 18 G C 0.096 175.103 174.900 0.178 0.000 0.979 18 G CA 0.445 45.590 45.100 0.076 0.000 0.650 18 G HN 0.579 nan 8.290 nan 0.000 0.529 19 I N -2.848 117.795 120.570 0.121 0.000 3.108 19 I HA 0.839 5.009 4.170 -0.000 0.000 0.312 19 I C 0.368 176.507 176.117 0.036 0.000 1.095 19 I CA -1.739 59.625 61.300 0.105 0.000 1.000 19 I CB 1.931 39.966 38.000 0.059 0.000 1.229 19 I HN -0.119 nan 8.210 nan 0.000 0.454 20 V N 3.341 123.260 119.914 0.008 0.000 2.529 20 V HA 0.008 4.128 4.120 -0.000 0.000 0.292 20 V C 0.682 176.813 176.094 0.062 0.000 1.028 20 V CA 0.087 62.379 62.300 -0.012 0.000 1.074 20 V CB -0.277 31.477 31.823 -0.115 0.000 0.958 20 V HN 0.689 nan 8.190 nan 0.000 0.481 21 H N 6.180 125.206 119.070 -0.073 0.000 3.001 21 H HA -0.013 4.543 4.556 0.000 0.000 0.334 21 H C 1.637 176.936 175.328 -0.048 0.000 1.034 21 H CA 0.362 56.348 56.048 -0.103 0.000 1.420 21 H CB 0.663 30.315 29.762 -0.183 0.000 1.405 21 H HN 0.916 nan 8.280 nan 0.000 0.593 22 H N 2.556 121.343 119.070 -0.472 0.000 2.426 22 H HA -0.162 4.394 4.556 0.000 0.000 0.298 22 H C 1.692 177.073 175.328 0.089 0.000 1.107 22 H CA 1.419 57.278 56.048 -0.316 0.000 1.298 22 H CB -0.195 29.061 29.762 -0.843 0.000 1.377 22 H HN 0.503 nan 8.280 nan 0.000 0.519 23 S N 1.058 116.602 115.700 -0.260 0.000 2.423 23 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 23 S C 1.692 176.386 174.600 0.156 0.000 1.014 23 S CA 0.803 59.108 58.200 0.174 0.000 0.965 23 S CB -0.197 63.074 63.200 0.119 0.000 0.785 23 S HN 0.365 nan 8.310 nan 0.000 0.495 24 N N 0.851 119.516 118.700 -0.058 0.000 2.453 24 N HA 0.024 4.764 4.740 -0.000 0.000 0.183 24 N C 1.121 176.134 175.510 -0.828 0.000 1.041 24 N CA 0.901 53.709 53.050 -0.403 0.000 0.900 24 N CB -0.542 37.627 38.487 -0.530 0.000 0.961 24 N HN 0.594 nan 8.380 nan 0.000 0.443 25 Y N -0.024 119.845 120.300 -0.719 0.000 2.224 25 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 25 Y C 1.803 176.847 175.900 -1.426 0.000 1.146 25 Y CA 1.016 58.480 58.100 -1.061 0.000 1.182 25 Y CB -0.474 37.463 38.460 -0.872 0.000 0.983 25 Y HN -0.017 nan 8.280 nan 0.000 0.524 26 F N -0.489 119.221 119.950 -0.401 0.000 2.269 26 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 26 F C 2.236 177.927 175.800 -0.181 0.000 1.082 26 F CA 1.131 59.030 58.000 -0.168 0.000 1.360 26 F CB -0.357 38.665 39.000 0.038 0.000 1.041 26 F HN -0.104 nan 8.300 nan 0.000 0.512 27 R N -1.049 119.372 120.500 -0.131 0.000 2.090 27 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 27 R C 2.007 178.286 176.300 -0.035 0.000 1.110 27 R CA 1.159 57.215 56.100 -0.072 0.000 0.973 27 R CB -0.544 29.688 30.300 -0.113 0.000 0.869 27 R HN 0.238 nan 8.270 nan 0.000 0.440 28 Y N 0.016 120.174 120.300 -0.238 0.000 2.145 28 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 28 Y C 2.088 177.934 175.900 -0.091 0.000 1.145 28 Y CA 0.661 58.674 58.100 -0.145 0.000 1.148 28 Y CB -0.788 37.534 38.460 -0.230 0.000 0.981 28 Y HN -0.070 nan 8.280 nan 0.000 0.507 29 F N 0.226 120.199 119.950 0.038 0.000 2.171 29 F HA -0.166 4.361 4.527 0.000 0.000 0.300 29 F C 2.448 178.230 175.800 -0.030 0.000 1.090 29 F CA 1.174 59.064 58.000 -0.182 0.000 1.293 29 F CB -1.217 37.345 39.000 -0.729 0.000 1.013 29 F HN 0.163 nan 8.300 nan 0.000 0.486 30 E N 0.665 120.964 120.200 0.166 0.000 2.077 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 30 E C 1.954 178.567 176.600 0.021 0.000 0.989 30 E CA 1.626 58.094 56.400 0.114 0.000 0.800 30 E CB -0.083 29.683 29.700 0.110 0.000 0.746 30 E HN 0.523 nan 8.360 nan 0.000 0.452 31 E N 0.214 120.399 120.200 -0.024 0.000 2.077 31 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 31 E C 2.092 178.401 176.600 -0.485 0.000 0.989 31 E CA 0.841 57.128 56.400 -0.188 0.000 0.800 31 E CB -0.160 29.458 29.700 -0.137 0.000 0.746 31 E HN 0.339 nan 8.360 nan 0.000 0.452 32 A N 1.797 124.331 122.820 -0.477 0.000 1.902 32 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 32 A C 2.113 179.675 177.584 -0.036 0.000 1.181 32 A CA 1.277 53.125 52.037 -0.315 0.000 0.623 32 A CB -0.412 18.673 19.000 0.142 0.000 0.818 32 A HN 0.069 nan 8.150 nan 0.000 0.443 33 R N -0.991 119.476 120.500 -0.054 0.000 2.091 33 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 33 R C 2.413 178.684 176.300 -0.049 0.000 1.136 33 R CA 1.219 57.226 56.100 -0.154 0.000 0.959 33 R CB -0.681 29.532 30.300 -0.145 0.000 0.856 33 R HN 0.557 nan 8.270 nan 0.000 0.437 34 G N 1.188 109.963 108.800 -0.041 0.000 2.433 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 34 G C 1.206 176.112 174.900 0.010 0.000 1.186 34 G CA 0.486 45.589 45.100 0.004 0.000 0.779 34 G HN 0.209 nan 8.290 nan 0.000 0.543 35 E N 0.141 120.362 120.200 0.035 0.000 2.106 35 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 35 E C 2.023 178.570 176.600 -0.088 0.000 0.984 35 E CA 0.341 56.827 56.400 0.144 0.000 0.806 35 E CB -0.481 29.463 29.700 0.406 0.000 0.750 35 E HN 0.453 nan 8.360 nan 0.000 0.458 36 F N 1.513 121.181 119.950 -0.470 0.000 2.102 36 F HA -0.161 4.367 4.527 0.000 0.000 0.298 36 F C 2.067 177.547 175.800 -0.534 0.000 1.105 36 F CA 1.254 58.620 58.000 -1.056 0.000 1.239 36 F CB -0.453 38.134 39.000 -0.688 0.000 0.991 36 F HN -0.076 nan 8.300 nan 0.000 0.474 37 L N -0.054 120.918 121.223 -0.419 0.000 2.083 37 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 37 L C 2.779 179.468 176.870 -0.301 0.000 1.083 37 L CA 1.557 56.165 54.840 -0.388 0.000 0.752 37 L CB -0.732 41.273 42.059 -0.089 0.000 0.899 37 L HN 0.121 nan 8.230 nan 0.000 0.433 38 R N 0.339 120.727 120.500 -0.187 0.000 2.081 38 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 38 R C 2.528 178.739 176.300 -0.147 0.000 1.131 38 R CA 1.653 57.689 56.100 -0.106 0.000 0.960 38 R CB -0.306 29.982 30.300 -0.020 0.000 0.856 38 R HN 0.425 nan 8.270 nan 0.000 0.436 39 S N 0.842 116.410 115.700 -0.220 0.000 2.419 39 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 39 S C 1.854 176.309 174.600 -0.242 0.000 1.016 39 S CA 1.129 59.217 58.200 -0.188 0.000 0.974 39 S CB -0.057 63.009 63.200 -0.223 0.000 0.786 39 S HN 0.121 nan 8.310 nan 0.000 0.492 40 K N -0.323 119.846 120.400 -0.385 0.000 2.400 40 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 40 K C 1.424 177.900 176.600 -0.208 0.000 1.033 40 K CA 0.748 56.830 56.287 -0.342 0.000 1.021 40 K CB 0.118 32.301 32.500 -0.528 0.000 0.808 40 K HN 0.660 nan 8.250 nan 0.000 0.505 41 G N -0.764 107.935 108.800 -0.168 0.000 2.201 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.212 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.212 41 G C 0.204 175.049 174.900 -0.091 0.000 0.994 41 G CA -0.021 45.016 45.100 -0.106 0.000 0.644 41 G HN 0.283 nan 8.290 nan 0.000 0.508 42 F N 2.519 122.401 119.950 -0.114 0.000 2.532 42 F HA 0.792 5.319 4.527 -0.000 0.000 0.313 42 F C -1.451 174.328 175.800 -0.035 0.000 1.301 42 F CA -1.648 56.310 58.000 -0.069 0.000 1.154 42 F CB 0.239 39.193 39.000 -0.075 0.000 1.335 42 F HN 0.133 nan 8.300 nan 0.000 0.542 43 P HA -0.124 nan 4.420 nan 0.000 0.265 43 P C 0.530 177.886 177.300 0.093 0.000 1.187 43 P CA 0.488 63.603 63.100 0.025 0.000 0.766 43 P CB 0.962 32.671 31.700 0.016 0.000 0.820 44 Y N 3.140 123.441 120.300 0.001 0.000 2.446 44 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 44 Y C 2.286 178.205 175.900 0.031 0.000 1.159 44 Y CA 2.065 60.183 58.100 0.030 0.000 1.297 44 Y CB -0.774 37.717 38.460 0.052 0.000 0.974 44 Y HN 0.409 nan 8.280 nan 0.000 0.557 45 S N -0.885 114.780 115.700 -0.058 0.000 2.377 45 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 45 S C 2.310 176.841 174.600 -0.114 0.000 1.030 45 S CA 1.079 59.204 58.200 -0.126 0.000 0.970 45 S CB -0.857 62.318 63.200 -0.040 0.000 0.830 45 S HN 0.408 nan 8.310 nan 0.000 0.473 46 K N 1.391 121.756 120.400 -0.060 0.000 2.209 46 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 46 K C 2.015 178.582 176.600 -0.056 0.000 1.048 46 K CA 1.574 57.833 56.287 -0.046 0.000 0.940 46 K CB -1.065 31.419 32.500 -0.027 0.000 0.729 46 K HN 0.608 nan 8.250 nan 0.000 0.451 47 M N -0.176 119.382 119.600 -0.070 0.000 2.074 47 M HA -0.100 4.380 4.480 -0.000 0.000 0.259 47 M C 3.069 179.302 176.300 -0.112 0.000 1.079 47 M CA 2.184 57.452 55.300 -0.054 0.000 1.119 47 M CB -0.369 32.243 32.600 0.022 0.000 1.297 47 M HN 0.504 nan 8.290 nan 0.000 0.416 48 R N 0.488 120.827 120.500 -0.269 0.000 2.119 48 R HA -0.270 4.070 4.340 -0.000 0.000 0.246 48 R C 1.551 177.780 176.300 -0.119 0.000 1.146 48 R CA 2.636 58.592 56.100 -0.240 0.000 0.962 48 R CB -2.295 27.778 30.300 -0.378 0.000 0.863 48 R HN 0.609 nan 8.270 nan 0.000 0.442 49 D N -0.714 119.622 120.400 -0.107 0.000 2.178 49 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 49 D C 1.907 178.183 176.300 -0.039 0.000 0.980 49 D CA 2.194 56.157 54.000 -0.061 0.000 0.842 49 D CB -0.043 40.726 40.800 -0.052 0.000 0.948 49 D HN 0.486 nan 8.370 nan 0.000 0.472 50 M N -0.845 118.732 119.600 -0.038 0.000 2.639 50 M HA 0.509 4.989 4.480 -0.000 0.000 0.220 50 M C 1.831 178.127 176.300 -0.006 0.000 1.155 50 M CA 1.012 56.301 55.300 -0.017 0.000 1.003 50 M CB -1.251 31.342 32.600 -0.012 0.000 1.725 50 M HN 0.319 nan 8.290 nan 0.000 0.489 51 G N 0.019 108.811 108.800 -0.012 0.000 2.212 51 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.266 51 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.266 51 G C 0.207 175.119 174.900 0.020 0.000 0.978 51 G CA 0.536 45.638 45.100 0.003 0.000 0.632 51 G HN 0.748 nan 8.290 nan 0.000 0.537 52 L N 0.746 121.982 121.223 0.022 0.000 2.375 52 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 52 L C 0.628 177.546 176.870 0.078 0.000 1.107 52 L CA 0.170 55.048 54.840 0.064 0.000 0.806 52 L CB 1.287 43.395 42.059 0.081 0.000 1.146 52 L HN 0.465 nan 8.230 nan 0.000 0.447 53 E N 1.890 122.188 120.200 0.163 0.000 2.367 53 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 53 E C -1.313 175.506 176.600 0.366 0.000 0.903 53 E CA -0.626 55.934 56.400 0.266 0.000 0.764 53 E CB 2.229 32.044 29.700 0.192 0.000 1.252 53 E HN 0.311 nan 8.360 nan 0.000 0.446 54 V N 1.977 122.194 119.914 0.506 0.000 2.333 54 V HA 0.452 4.572 4.120 -0.000 0.000 0.274 54 V C -0.196 176.034 176.094 0.225 0.000 1.028 54 V CA -0.733 61.752 62.300 0.309 0.000 0.851 54 V CB 1.034 32.931 31.823 0.123 0.000 1.000 54 V HN 0.678 nan 8.190 nan 0.000 0.456 55 V N 6.494 126.518 119.914 0.182 0.000 2.394 55 V HA 0.355 4.475 4.120 -0.000 0.000 0.282 55 V C -0.000 176.139 176.094 0.075 0.000 1.031 55 V CA -0.594 61.779 62.300 0.122 0.000 0.881 55 V CB 1.630 33.502 31.823 0.082 0.000 0.982 55 V HN 0.693 nan 8.190 nan 0.000 0.451 56 L N 5.460 126.710 121.223 0.045 0.000 2.367 56 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 56 L C 0.648 177.441 176.870 -0.128 0.000 1.129 56 L CA 0.714 55.483 54.840 -0.118 0.000 0.839 56 L CB 0.637 42.657 42.059 -0.064 0.000 1.133 56 L HN 0.600 nan 8.230 nan 0.000 0.453 57 L N 3.326 124.429 121.223 -0.200 0.000 2.362 57 L HA 0.305 4.645 4.340 -0.000 0.000 0.204 57 L C -0.074 176.732 176.870 -0.107 0.000 1.060 57 L CA 0.158 54.922 54.840 -0.125 0.000 0.827 57 L CB -0.152 41.834 42.059 -0.122 0.000 1.027 57 L HN 0.892 nan 8.230 nan 0.000 0.474 58 N N -0.824 117.797 118.700 -0.132 0.000 2.961 58 N HA 0.613 5.353 4.740 -0.000 0.000 0.245 58 N C -1.277 174.216 175.510 -0.029 0.000 1.404 58 N CA -0.369 52.641 53.050 -0.067 0.000 0.880 58 N CB 1.654 40.121 38.487 -0.033 0.000 1.461 58 N HN -0.029 nan 8.380 nan 0.000 0.510 59 A N -0.144 122.706 122.820 0.050 0.000 2.549 59 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 59 A C -2.203 175.584 177.584 0.338 0.000 1.061 59 A CA -0.650 51.506 52.037 0.199 0.000 0.690 59 A CB 1.162 20.273 19.000 0.185 0.000 1.287 59 A HN 0.851 nan 8.150 nan 0.000 0.402 60 Y N 0.321 120.791 120.300 0.283 0.000 2.504 60 Y HA 0.619 5.169 4.550 0.000 0.000 0.344 60 Y C -0.949 175.062 175.900 0.186 0.000 1.023 60 Y CA -0.868 57.371 58.100 0.231 0.000 1.020 60 Y CB 1.963 40.480 38.460 0.096 0.000 1.282 60 Y HN 1.185 nan 8.280 nan 0.000 0.454 61 C N 5.810 124.756 119.300 -0.590 0.000 2.701 61 C HA 0.547 5.007 4.460 -0.000 0.000 0.336 61 C C -1.394 172.961 174.990 -1.059 0.000 1.123 61 C CA -0.356 58.215 59.018 -0.745 0.000 1.326 61 C CB 1.038 28.338 27.740 -0.733 0.000 1.833 61 C HN 0.986 nan 8.230 nan 0.000 0.473 62 E N 3.892 123.557 120.200 -0.893 0.000 2.145 62 E HA 0.502 4.852 4.350 -0.000 0.000 0.270 62 E C -1.707 174.521 176.600 -0.620 0.000 0.906 62 E CA -0.370 55.697 56.400 -0.556 0.000 0.761 62 E CB 0.898 30.474 29.700 -0.206 0.000 1.116 62 E HN 0.720 nan 8.360 nan 0.000 0.408 63 Y N 2.861 122.977 120.300 -0.307 0.000 2.335 63 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 63 Y C 1.163 176.937 175.900 -0.209 0.000 0.987 63 Y CA -0.269 57.638 58.100 -0.323 0.000 1.140 63 Y CB 1.594 39.819 38.460 -0.392 0.000 1.173 63 Y HN 0.673 nan 8.280 nan 0.000 0.486 64 K N 1.589 121.945 120.400 -0.074 0.000 2.367 64 K HA 0.543 4.863 4.320 -0.000 0.000 0.198 64 K C 0.600 177.172 176.600 -0.046 0.000 1.132 64 K CA 1.192 57.447 56.287 -0.054 0.000 0.941 64 K CB 0.149 32.610 32.500 -0.066 0.000 1.052 64 K HN 0.573 nan 8.250 nan 0.000 0.507 65 K N 1.772 122.133 120.400 -0.065 0.000 2.502 65 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 65 K C -3.179 173.347 176.600 -0.123 0.000 0.938 65 K CA -1.505 54.737 56.287 -0.075 0.000 0.819 65 K CB 1.562 34.024 32.500 -0.064 0.000 1.333 65 K HN 0.170 nan 8.250 nan 0.000 0.434 66 P HA 0.525 nan 4.420 nan 0.000 0.274 66 P C -1.039 175.913 177.300 -0.581 0.000 1.246 66 P CA -0.506 62.398 63.100 -0.327 0.000 0.795 66 P CB 0.768 32.260 31.700 -0.348 0.000 1.006 67 L N 1.232 122.161 121.223 -0.490 0.000 2.341 67 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 67 L C -0.336 176.254 176.870 -0.466 0.000 1.005 67 L CA -0.430 54.115 54.840 -0.492 0.000 0.818 67 L CB 0.556 42.387 42.059 -0.381 0.000 1.259 67 L HN 0.218 nan 8.230 nan 0.000 0.418 68 F N 2.032 121.975 119.950 -0.012 0.000 2.541 68 F HA 0.373 4.900 4.527 -0.000 0.000 0.331 68 F C -0.133 175.693 175.800 0.043 0.000 1.057 68 F CA -1.037 56.977 58.000 0.023 0.000 0.975 68 F CB 0.500 39.521 39.000 0.036 0.000 1.246 68 F HN 0.340 nan 8.300 nan 0.000 0.484 69 Y N 1.868 122.278 120.300 0.183 0.000 2.811 69 Y HA 0.059 4.609 4.550 -0.000 0.000 0.334 69 Y C 0.969 176.957 175.900 0.146 0.000 1.247 69 Y CA 0.620 58.790 58.100 0.116 0.000 1.526 69 Y CB -0.067 38.472 38.460 0.133 0.000 1.284 69 Y HN 0.755 nan 8.280 nan 0.000 0.586 70 D N 1.597 121.585 120.400 -0.688 0.000 2.946 70 D HA -0.243 4.397 4.640 -0.000 0.000 0.202 70 D C -1.005 175.181 176.300 -0.190 0.000 1.068 70 D CA 1.505 55.147 54.000 -0.598 0.000 1.011 70 D CB -1.144 39.195 40.800 -0.770 0.000 1.105 70 D HN 0.685 nan 8.370 nan 0.000 0.425 71 D N -0.132 120.240 120.400 -0.048 0.000 2.425 71 D HA 0.181 4.821 4.640 -0.000 0.000 0.247 71 D C 0.080 176.437 176.300 0.095 0.000 1.147 71 D CA 0.073 54.103 54.000 0.049 0.000 0.879 71 D CB 1.037 41.879 40.800 0.069 0.000 1.179 71 D HN -0.069 nan 8.370 nan 0.000 0.456 72 V N 4.923 124.866 119.914 0.048 0.000 2.406 72 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 72 V C 0.009 176.146 176.094 0.072 0.000 1.043 72 V CA -0.271 62.018 62.300 -0.017 0.000 0.915 72 V CB -0.291 31.494 31.823 -0.062 0.000 0.988 72 V HN 0.370 nan 8.190 nan 0.000 0.466 73 F N 2.608 122.467 119.950 -0.152 0.000 2.675 73 F HA 0.891 5.418 4.527 -0.000 0.000 0.324 73 F C -0.457 175.272 175.800 -0.119 0.000 1.106 73 F CA -1.472 56.456 58.000 -0.119 0.000 0.970 73 F CB 1.620 40.533 39.000 -0.146 0.000 1.385 73 F HN 0.371 nan 8.300 nan 0.000 0.489 74 E N 0.612 120.865 120.200 0.089 0.000 2.314 74 E HA 0.586 4.936 4.350 -0.000 0.000 0.272 74 E C -1.764 174.995 176.600 0.266 0.000 0.884 74 E CA -1.216 55.210 56.400 0.044 0.000 0.753 74 E CB 3.160 32.958 29.700 0.164 0.000 1.213 74 E HN 0.471 nan 8.360 nan 0.000 0.432 75 V N 2.560 122.670 119.914 0.327 0.000 2.370 75 V HA 0.210 4.330 4.120 -0.000 0.000 0.283 75 V C -0.567 175.850 176.094 0.539 0.000 1.023 75 V CA -0.567 62.009 62.300 0.460 0.000 0.857 75 V CB 0.869 33.040 31.823 0.581 0.000 0.985 75 V HN 0.642 nan 8.190 nan 0.000 0.443 76 H N 5.331 124.570 119.070 0.282 0.000 2.597 76 H HA 0.468 5.024 4.556 -0.000 0.000 0.303 76 H C -0.356 175.057 175.328 0.142 0.000 1.057 76 H CA -0.580 55.597 56.048 0.214 0.000 1.261 76 H CB 1.775 31.713 29.762 0.293 0.000 1.397 76 H HN 0.491 nan 8.280 nan 0.000 0.461 77 L N 3.963 125.297 121.223 0.186 0.000 2.322 77 L HA 0.388 4.728 4.340 -0.000 0.000 0.279 77 L C -0.950 175.860 176.870 -0.100 0.000 1.036 77 L CA -0.610 54.193 54.840 -0.063 0.000 0.807 77 L CB 0.951 42.917 42.059 -0.155 0.000 1.226 77 L HN 0.642 nan 8.230 nan 0.000 0.433 78 N N 2.858 121.471 118.700 -0.144 0.000 2.264 78 N HA 0.565 5.305 4.740 -0.000 0.000 0.288 78 N C -0.691 174.796 175.510 -0.038 0.000 1.094 78 N CA -0.448 52.556 53.050 -0.077 0.000 0.817 78 N CB 2.019 40.493 38.487 -0.021 0.000 1.604 78 N HN 0.490 nan 8.380 nan 0.000 0.473 79 L N 1.087 122.282 121.223 -0.047 0.000 2.325 79 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 79 L C 1.128 177.955 176.870 -0.071 0.000 1.089 79 L CA -0.042 54.743 54.840 -0.091 0.000 0.836 79 L CB -0.344 41.668 42.059 -0.078 0.000 1.184 79 L HN 0.645 nan 8.230 nan 0.000 0.444 80 E N 2.116 122.267 120.200 -0.082 0.000 2.038 80 E HA 0.224 4.574 4.350 -0.000 0.000 0.190 80 E C 0.938 177.514 176.600 -0.040 0.000 0.967 80 E CA 1.510 57.881 56.400 -0.048 0.000 0.816 80 E CB 0.281 29.957 29.700 -0.039 0.000 0.784 80 E HN 0.927 nan 8.360 nan 0.000 0.456 81 E N 0.706 120.880 120.200 -0.043 0.000 2.227 81 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 81 E C -1.124 175.472 176.600 -0.006 0.000 0.907 81 E CA -0.674 55.714 56.400 -0.021 0.000 0.786 81 E CB 1.511 31.203 29.700 -0.013 0.000 1.191 81 E HN 0.051 nan 8.360 nan 0.000 0.411 82 L N 1.130 122.358 121.223 0.008 0.000 2.573 82 L HA 0.675 5.015 4.340 -0.000 0.000 0.260 82 L C 0.245 177.131 176.870 0.026 0.000 0.997 82 L CA 0.246 55.103 54.840 0.029 0.000 0.890 82 L CB 1.107 43.161 42.059 -0.008 0.000 1.179 82 L HN 0.939 nan 8.230 nan 0.000 0.439 83 S N 2.191 117.921 115.700 0.051 0.000 2.690 83 S HA 0.801 5.271 4.470 -0.000 0.000 0.285 83 S C 1.355 175.958 174.600 0.004 0.000 1.135 83 S CA 0.096 58.317 58.200 0.034 0.000 1.020 83 S CB 0.461 63.700 63.200 0.064 0.000 1.159 83 S HN 0.706 nan 8.310 nan 0.000 0.534 84 R N -0.783 119.685 120.500 -0.053 0.000 2.115 84 R HA 0.251 4.591 4.340 -0.000 0.000 0.226 84 R C 1.311 177.388 176.300 -0.373 0.000 1.100 84 R CA 2.035 57.983 56.100 -0.253 0.000 0.980 84 R CB -1.135 28.934 30.300 -0.385 0.000 0.875 84 R HN 0.703 nan 8.270 nan 0.000 0.445 85 F N -0.339 119.647 119.950 0.059 0.000 2.746 85 F HA 0.220 4.747 4.527 -0.000 0.000 0.313 85 F C 0.961 176.815 175.800 0.090 0.000 1.095 85 F CA 0.630 58.672 58.000 0.070 0.000 1.224 85 F CB 1.120 40.145 39.000 0.042 0.000 1.060 85 F HN 0.286 nan 8.300 nan 0.000 0.584 86 T N -1.452 113.245 114.554 0.239 0.000 2.883 86 T HA 0.700 5.050 4.350 -0.000 0.000 0.296 86 T C -0.990 173.832 174.700 0.203 0.000 1.117 86 T CA -0.721 61.466 62.100 0.146 0.000 1.006 86 T CB 2.359 71.255 68.868 0.047 0.000 1.191 86 T HN 0.032 nan 8.240 nan 0.000 0.508 87 F N -1.504 118.446 119.950 0.001 0.000 2.628 87 F HA 0.757 5.284 4.527 -0.000 0.000 0.309 87 F C -0.995 174.724 175.800 -0.134 0.000 1.108 87 F CA -0.954 56.979 58.000 -0.112 0.000 0.971 87 F CB 1.473 40.357 39.000 -0.193 0.000 1.279 87 F HN 0.648 nan 8.300 nan 0.000 0.441 88 T N 3.197 117.714 114.554 -0.062 0.000 2.829 88 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 88 T C -1.313 173.272 174.700 -0.191 0.000 0.999 88 T CA -0.375 61.675 62.100 -0.084 0.000 0.983 88 T CB 1.165 70.013 68.868 -0.034 0.000 0.968 88 T HN 0.428 nan 8.240 nan 0.000 0.446 89 F N 1.944 121.919 119.950 0.041 0.000 2.492 89 F HA 0.629 5.156 4.527 -0.000 0.000 0.327 89 F C 0.858 176.437 175.800 -0.368 0.000 1.079 89 F CA -0.839 57.020 58.000 -0.235 0.000 0.967 89 F CB 1.840 40.608 39.000 -0.388 0.000 1.169 89 F HN 0.563 nan 8.300 nan 0.000 0.472 90 S N 1.696 117.240 115.700 -0.259 0.000 2.607 90 S HA 0.842 5.312 4.470 -0.000 0.000 0.303 90 S C -1.535 172.800 174.600 -0.443 0.000 1.086 90 S CA -0.595 57.480 58.200 -0.207 0.000 0.995 90 S CB 1.546 64.706 63.200 -0.067 0.000 1.084 90 S HN 0.492 nan 8.310 nan 0.000 0.507 91 Y N -0.255 119.960 120.300 -0.142 0.000 2.562 91 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 91 Y C -0.475 175.330 175.900 -0.159 0.000 1.045 91 Y CA -1.212 56.784 58.100 -0.172 0.000 1.028 91 Y CB 1.878 40.048 38.460 -0.482 0.000 1.297 91 Y HN 0.615 nan 8.280 nan 0.000 0.463 92 I N 2.844 123.458 120.570 0.073 0.000 2.512 92 I HA 0.358 4.527 4.170 -0.000 0.000 0.287 92 I C -1.253 174.729 176.117 -0.224 0.000 1.069 92 I CA -1.021 60.174 61.300 -0.175 0.000 1.056 92 I CB 1.965 39.784 38.000 -0.302 0.000 1.229 92 I HN 0.272 nan 8.210 nan 0.000 0.429 93 V N 6.435 126.216 119.914 -0.221 0.000 2.385 93 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 93 V C -0.436 175.476 176.094 -0.303 0.000 1.043 93 V CA -0.196 62.064 62.300 -0.068 0.000 0.906 93 V CB 0.736 32.620 31.823 0.102 0.000 0.995 93 V HN 0.348 nan 8.190 nan 0.000 0.467 94 F N 3.825 123.753 119.950 -0.037 0.000 2.443 94 F HA 0.576 5.103 4.527 -0.000 0.000 0.335 94 F C 0.295 176.101 175.800 0.010 0.000 1.104 94 F CA -0.693 57.261 58.000 -0.077 0.000 1.013 94 F CB 1.745 40.610 39.000 -0.224 0.000 1.136 94 F HN 0.297 nan 8.300 nan 0.000 0.470 95 K N 2.966 123.491 120.400 0.209 0.000 2.535 95 K HA 0.231 4.551 4.320 -0.000 0.000 0.253 95 K C -0.615 176.056 176.600 0.118 0.000 0.953 95 K CA -0.328 56.039 56.287 0.135 0.000 0.863 95 K CB 0.738 33.271 32.500 0.056 0.000 1.111 95 K HN 0.603 nan 8.250 nan 0.000 0.431 96 E N 3.415 123.668 120.200 0.089 0.000 2.320 96 E HA -0.236 4.114 4.350 -0.000 0.000 0.234 96 E C -0.695 175.935 176.600 0.051 0.000 1.183 96 E CA 1.371 57.804 56.400 0.055 0.000 0.713 96 E CB -1.273 28.459 29.700 0.052 0.000 1.226 96 E HN 0.998 nan 8.360 nan 0.000 0.382 97 D N -2.120 118.303 120.400 0.039 0.000 3.046 97 D HA -0.239 4.401 4.640 -0.000 0.000 0.210 97 D C 0.400 176.790 176.300 0.150 0.000 1.124 97 D CA 1.438 55.403 54.000 -0.058 0.000 0.986 97 D CB -1.069 39.673 40.800 -0.096 0.000 1.118 97 D HN 0.462 nan 8.370 nan 0.000 0.416 98 I N 0.838 121.567 120.570 0.266 0.000 2.359 98 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 98 I C 0.826 177.107 176.117 0.274 0.000 0.987 98 I CA -0.760 60.699 61.300 0.264 0.000 1.225 98 I CB 1.644 39.716 38.000 0.120 0.000 1.366 98 I HN -0.046 nan 8.210 nan 0.000 0.466 99 A N 6.048 128.943 122.820 0.124 0.000 2.438 99 A HA 0.306 4.626 4.320 -0.000 0.000 0.280 99 A C 0.920 178.400 177.584 -0.173 0.000 1.160 99 A CA -0.319 51.529 52.037 -0.316 0.000 0.821 99 A CB 0.148 18.923 19.000 -0.375 0.000 1.101 99 A HN 0.759 nan 8.150 nan 0.000 0.515 100 V N -0.159 119.647 119.914 -0.179 0.000 3.644 100 V HA 0.630 4.750 4.120 -0.000 0.000 0.267 100 V C 0.600 176.601 176.094 -0.156 0.000 1.277 100 V CA 0.768 62.995 62.300 -0.122 0.000 1.096 100 V CB -1.041 30.726 31.823 -0.094 0.000 0.828 100 V HN 1.688 nan 8.190 nan 0.000 0.446 101 A N -0.091 122.606 122.820 -0.205 0.000 2.594 101 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 101 A C -1.135 176.303 177.584 -0.243 0.000 1.056 101 A CA -0.853 51.020 52.037 -0.273 0.000 0.693 101 A CB 1.435 20.221 19.000 -0.356 0.000 1.278 101 A HN 0.299 nan 8.150 nan 0.000 0.408 102 K N 0.096 120.339 120.400 -0.262 0.000 2.422 102 K HA 0.857 5.177 4.320 -0.000 0.000 0.251 102 K C -0.504 175.974 176.600 -0.203 0.000 0.933 102 K CA -0.298 55.880 56.287 -0.180 0.000 0.798 102 K CB 2.625 35.061 32.500 -0.107 0.000 1.238 102 K HN 1.409 nan 8.250 nan 0.000 0.428 103 A N 1.839 124.563 122.820 -0.160 0.000 2.581 103 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 103 A C -1.882 175.769 177.584 0.113 0.000 1.119 103 A CA -0.921 51.026 52.037 -0.151 0.000 0.670 103 A CB 1.504 20.102 19.000 -0.671 0.000 1.280 103 A HN 0.914 nan 8.150 nan 0.000 0.425 104 N N -0.673 118.158 118.700 0.219 0.000 2.598 104 N HA 0.642 5.382 4.740 -0.000 0.000 0.263 104 N C -1.416 174.305 175.510 0.352 0.000 1.254 104 N CA 0.025 53.261 53.050 0.309 0.000 0.863 104 N CB 2.247 40.836 38.487 0.169 0.000 1.586 104 N HN 1.020 nan 8.380 nan 0.000 0.491 105 T N -2.100 112.697 114.554 0.405 0.000 2.952 105 T HA 0.465 4.815 4.350 -0.000 0.000 0.305 105 T C -0.951 173.796 174.700 0.078 0.000 1.064 105 T CA -0.832 61.429 62.100 0.269 0.000 1.008 105 T CB 2.477 71.651 68.868 0.509 0.000 1.078 105 T HN 0.644 nan 8.240 nan 0.000 0.459 106 K N 1.924 122.200 120.400 -0.207 0.000 2.221 106 K HA 0.510 4.830 4.320 -0.000 0.000 0.258 106 K C -0.859 175.399 176.600 -0.570 0.000 0.944 106 K CA -0.749 55.391 56.287 -0.245 0.000 0.823 106 K CB 0.868 33.283 32.500 -0.142 0.000 1.113 106 K HN 0.812 nan 8.250 nan 0.000 0.431 107 H N 0.880 119.683 119.070 -0.445 0.000 2.865 107 H HA 0.466 5.022 4.556 -0.000 0.000 0.372 107 H C -0.615 174.397 175.328 -0.528 0.000 1.173 107 H CA -0.962 54.758 56.048 -0.547 0.000 1.147 107 H CB 1.800 31.059 29.762 -0.838 0.000 1.805 107 H HN 0.828 nan 8.280 nan 0.000 0.553 108 C N 0.453 119.684 119.300 -0.116 0.000 3.154 108 C HA 0.780 5.240 4.460 -0.000 0.000 0.312 108 C C -0.377 174.705 174.990 0.153 0.000 1.349 108 C CA -0.920 58.123 59.018 0.042 0.000 1.518 108 C CB 0.911 28.683 27.740 0.054 0.000 1.934 108 C HN 0.715 nan 8.230 nan 0.000 0.462 109 M N 1.771 121.510 119.600 0.231 0.000 2.404 109 M HA 0.751 5.231 4.480 -0.000 0.000 0.338 109 M C -0.344 176.065 176.300 0.181 0.000 1.150 109 M CA -0.173 55.271 55.300 0.240 0.000 1.016 109 M CB 1.662 34.421 32.600 0.265 0.000 1.672 109 M HN 1.172 nan 8.290 nan 0.000 0.448 110 V N 2.932 122.941 119.914 0.159 0.000 2.525 110 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 110 V C -1.227 174.930 176.094 0.106 0.000 1.034 110 V CA -0.756 61.614 62.300 0.117 0.000 0.863 110 V CB 1.796 33.676 31.823 0.096 0.000 0.999 110 V HN 0.764 nan 8.190 nan 0.000 0.423 111 K N 4.168 124.621 120.400 0.088 0.000 2.394 111 K HA 0.616 4.936 4.320 -0.000 0.000 0.260 111 K C 0.528 177.159 176.600 0.052 0.000 0.967 111 K CA 0.442 56.771 56.287 0.070 0.000 0.855 111 K CB 0.897 33.440 32.500 0.071 0.000 1.101 111 K HN 2.112 nan 8.250 nan 0.000 0.433 112 N N 2.590 121.315 118.700 0.042 0.000 2.740 112 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 112 N C 0.889 176.418 175.510 0.031 0.000 1.062 112 N CA 1.515 54.584 53.050 0.032 0.000 0.704 112 N CB -2.311 36.192 38.487 0.027 0.000 0.968 112 N HN 1.383 nan 8.380 nan 0.000 0.547 113 G N -4.121 104.701 108.800 0.036 0.000 2.225 113 G HA2 0.355 4.315 3.960 -0.000 0.000 0.254 113 G HA3 0.355 4.315 3.960 -0.000 0.000 0.254 113 G C 0.360 175.278 174.900 0.029 0.000 0.988 113 G CA 1.956 47.074 45.100 0.031 0.000 0.625 113 G HN 2.302 nan 8.290 nan 0.000 0.527 114 K N 0.097 120.519 120.400 0.036 0.000 2.203 114 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 114 K C 0.099 176.727 176.600 0.046 0.000 0.944 114 K CA -0.390 55.916 56.287 0.031 0.000 0.829 114 K CB 1.594 34.113 32.500 0.031 0.000 1.125 114 K HN 1.328 nan 8.250 nan 0.000 0.430 115 I N 2.659 123.243 120.570 0.023 0.000 2.517 115 I HA 0.393 4.563 4.170 -0.000 0.000 0.285 115 I C 0.215 176.384 176.117 0.087 0.000 1.106 115 I CA -0.335 60.987 61.300 0.037 0.000 1.402 115 I CB 0.408 38.380 38.000 -0.047 0.000 1.399 115 I HN 0.563 nan 8.210 nan 0.000 0.535 116 V N 3.679 123.710 119.914 0.195 0.000 3.166 116 V HA 0.819 4.939 4.120 -0.000 0.000 0.317 116 V C 0.433 176.819 176.094 0.487 0.000 1.136 116 V CA -0.287 62.190 62.300 0.295 0.000 1.035 116 V CB 1.045 32.975 31.823 0.179 0.000 1.110 116 V HN 0.923 nan 8.190 nan 0.000 0.450 117 S N 1.015 116.932 115.700 0.363 0.000 2.564 117 S HA 0.593 5.063 4.470 -0.000 0.000 0.278 117 S C 0.178 174.777 174.600 -0.001 0.000 1.333 117 S CA -0.604 57.532 58.200 -0.107 0.000 1.048 117 S CB -0.353 62.632 63.200 -0.358 0.000 0.900 117 S HN 0.758 nan 8.310 nan 0.000 0.505 118 I N 4.171 124.723 120.570 -0.029 0.000 2.769 118 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 118 I C -1.927 174.179 176.117 -0.018 0.000 1.173 118 I CA -0.989 60.331 61.300 0.032 0.000 1.389 118 I CB -0.024 37.998 38.000 0.037 0.000 1.404 118 I HN 0.431 nan 8.210 nan 0.000 0.544 119 P HA -0.029 nan 4.420 nan 0.000 0.266 119 P C 0.839 178.119 177.300 -0.033 0.000 1.193 119 P CA 0.210 63.304 63.100 -0.010 0.000 0.770 119 P CB 0.619 32.324 31.700 0.008 0.000 0.836 120 K N 2.028 122.407 120.400 -0.036 0.000 2.097 120 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 120 K C 2.161 178.734 176.600 -0.045 0.000 1.049 120 K CA 2.442 58.703 56.287 -0.043 0.000 0.933 120 K CB -1.881 30.596 32.500 -0.037 0.000 0.717 120 K HN 0.622 nan 8.250 nan 0.000 0.442 121 E N 0.311 120.489 120.200 -0.037 0.000 2.049 121 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 121 E C 2.550 179.116 176.600 -0.056 0.000 1.007 121 E CA 2.499 58.875 56.400 -0.040 0.000 0.809 121 E CB -1.485 28.198 29.700 -0.029 0.000 0.749 121 E HN 1.045 nan 8.360 nan 0.000 0.450 122 V N 0.665 120.546 119.914 -0.057 0.000 2.667 122 V HA 0.251 4.371 4.120 -0.000 0.000 0.252 122 V C 3.160 179.180 176.094 -0.122 0.000 1.065 122 V CA 2.995 65.242 62.300 -0.088 0.000 1.083 122 V CB -1.058 30.724 31.823 -0.068 0.000 0.692 122 V HN 0.848 nan 8.190 nan 0.000 0.468 123 L N 0.042 121.207 121.223 -0.096 0.000 2.043 123 L HA 0.264 4.604 4.340 -0.000 0.000 0.212 123 L C 1.721 178.537 176.870 -0.090 0.000 1.075 123 L CA 3.149 57.931 54.840 -0.097 0.000 0.752 123 L CB -1.728 40.288 42.059 -0.072 0.000 0.891 123 L HN 0.893 nan 8.230 nan 0.000 0.432 124 E N 0.000 120.154 120.200 -0.077 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 124 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440