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 3pn9_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKLQQILTYL ESEKLDVAVV SDPVTINYLT GFYSDPHERQ XFLFVLADQE DATA SEQUENCE PLLFVPALEV ERASSTVSFP VVGYVDSENP WQKIKHALPQ LDFKRVAVEF DATA SEQUENCE DNLILTKYHG LKTVFETAEF DNLTPRIQRX RLIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 K N 0.445 120.812 120.400 -0.054 0.000 2.063 3 K HA 0.054 4.374 4.320 -0.000 0.000 0.208 3 K C 1.779 178.359 176.600 -0.034 0.000 1.048 3 K CA 1.933 58.176 56.287 -0.072 0.000 0.928 3 K CB -0.640 31.743 32.500 -0.195 0.000 0.713 3 K HN 0.540 nan 8.250 nan 0.000 0.442 4 L N 0.927 122.133 121.223 -0.028 0.000 2.093 4 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 4 L C 2.624 179.489 176.870 -0.008 0.000 1.085 4 L CA 0.961 55.786 54.840 -0.025 0.000 0.755 4 L CB -0.355 41.673 42.059 -0.051 0.000 0.904 4 L HN 0.200 nan 8.230 nan 0.000 0.435 5 Q N -0.044 119.756 119.800 0.000 0.000 2.050 5 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 5 Q C 2.233 178.249 176.000 0.026 0.000 0.980 5 Q CA 1.621 57.431 55.803 0.013 0.000 0.840 5 Q CB -0.282 28.464 28.738 0.013 0.000 0.898 5 Q HN 0.590 nan 8.270 nan 0.000 0.424 6 Q N 0.009 119.823 119.800 0.023 0.000 2.096 6 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 6 Q C 2.198 178.238 176.000 0.068 0.000 0.982 6 Q CA 1.061 56.887 55.803 0.039 0.000 0.850 6 Q CB -0.158 28.594 28.738 0.023 0.000 0.901 6 Q HN 0.351 nan 8.270 nan 0.000 0.422 7 I N 0.427 121.029 120.570 0.053 0.000 2.208 7 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 7 I C 2.090 178.286 176.117 0.132 0.000 1.097 7 I CA 1.082 62.441 61.300 0.097 0.000 1.363 7 I CB -0.231 37.805 38.000 0.060 0.000 1.051 7 I HN 0.228 nan 8.210 nan 0.000 0.413 8 L N -0.148 121.117 121.223 0.071 0.000 2.042 8 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 8 L C 2.598 179.504 176.870 0.059 0.000 1.076 8 L CA 1.744 56.616 54.840 0.054 0.000 0.749 8 L CB -0.975 41.100 42.059 0.027 0.000 0.893 8 L HN 0.290 nan 8.230 nan 0.000 0.432 9 T N -1.515 113.083 114.554 0.072 0.000 2.746 9 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 9 T C 1.666 176.420 174.700 0.089 0.000 1.039 9 T CA 1.283 63.423 62.100 0.065 0.000 1.142 9 T CB -0.343 68.565 68.868 0.066 0.000 0.866 9 T HN 0.296 nan 8.240 nan 0.000 0.444 10 Y N 1.925 122.222 120.300 -0.004 0.000 2.145 10 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 10 Y C 1.996 177.889 175.900 -0.012 0.000 1.145 10 Y CA 1.048 59.144 58.100 -0.007 0.000 1.148 10 Y CB -0.588 37.870 38.460 -0.003 0.000 0.981 10 Y HN 0.123 nan 8.280 nan 0.000 0.507 11 L N 0.199 121.425 121.223 0.005 0.000 2.079 11 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 11 L C 2.562 179.351 176.870 -0.135 0.000 1.081 11 L CA 2.041 56.819 54.840 -0.104 0.000 0.752 11 L CB -0.706 41.351 42.059 -0.004 0.000 0.896 11 L HN 0.364 nan 8.230 nan 0.000 0.433 12 E N 0.560 120.713 120.200 -0.079 0.000 2.047 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 12 E C 2.278 178.815 176.600 -0.104 0.000 0.987 12 E CA 1.609 57.965 56.400 -0.073 0.000 0.799 12 E CB 0.027 29.705 29.700 -0.037 0.000 0.752 12 E HN 0.498 nan 8.360 nan 0.000 0.449 13 S N 0.383 116.012 115.700 -0.118 0.000 2.399 13 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 13 S C 1.555 176.041 174.600 -0.190 0.000 1.022 13 S CA 1.097 59.221 58.200 -0.127 0.000 0.983 13 S CB -0.118 63.031 63.200 -0.084 0.000 0.803 13 S HN 0.272 nan 8.310 nan 0.000 0.480 14 E N 1.032 121.040 120.200 -0.321 0.000 2.463 14 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 14 E C -0.299 176.171 176.600 -0.217 0.000 1.041 14 E CA -0.084 56.120 56.400 -0.327 0.000 0.879 14 E CB -0.019 29.328 29.700 -0.588 0.000 0.997 14 E HN 0.589 nan 8.360 nan 0.000 0.478 15 K N 0.702 121.001 120.400 -0.169 0.000 3.096 15 K HA -0.180 4.140 4.320 -0.000 0.000 0.266 15 K C -0.301 176.227 176.600 -0.120 0.000 1.043 15 K CA 0.327 56.542 56.287 -0.120 0.000 0.758 15 K CB -1.803 30.641 32.500 -0.094 0.000 1.260 15 K HN 0.155 nan 8.250 nan 0.000 0.481 16 L N 0.352 121.493 121.223 -0.137 0.000 2.343 16 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 16 L C 1.465 178.292 176.870 -0.072 0.000 1.056 16 L CA -0.566 54.207 54.840 -0.113 0.000 0.804 16 L CB 0.969 42.959 42.059 -0.116 0.000 1.203 16 L HN 0.079 nan 8.230 nan 0.000 0.440 17 D N 0.792 121.159 120.400 -0.054 0.000 2.271 17 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 17 D C 0.046 176.400 176.300 0.090 0.000 0.967 17 D CA 0.983 54.988 54.000 0.008 0.000 0.867 17 D CB 1.268 42.081 40.800 0.022 0.000 0.960 17 D HN 0.176 nan 8.370 nan 0.000 0.509 18 V N -0.409 119.518 119.914 0.021 0.000 3.167 18 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 18 V C -1.935 174.156 176.094 -0.004 0.000 1.379 18 V CA -0.836 61.490 62.300 0.042 0.000 1.019 18 V CB 2.129 33.973 31.823 0.035 0.000 1.115 18 V HN 0.033 nan 8.190 nan 0.000 0.442 19 A N 4.501 127.358 122.820 0.062 0.000 2.318 19 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 19 A C -1.026 176.604 177.584 0.076 0.000 1.170 19 A CA -0.518 51.560 52.037 0.069 0.000 0.810 19 A CB 1.625 20.686 19.000 0.101 0.000 1.198 19 A HN 1.249 nan 8.150 nan 0.000 0.484 20 V N 3.545 123.498 119.914 0.065 0.000 2.347 20 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 20 V C -0.176 175.959 176.094 0.069 0.000 1.021 20 V CA -0.522 61.780 62.300 0.004 0.000 0.847 20 V CB 1.172 33.024 31.823 0.048 0.000 0.990 20 V HN 0.605 nan 8.190 nan 0.000 0.444 21 V N 4.725 124.663 119.914 0.040 0.000 2.383 21 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 21 V C 0.989 177.184 176.094 0.169 0.000 1.036 21 V CA 0.400 62.764 62.300 0.106 0.000 0.889 21 V CB 1.491 33.367 31.823 0.089 0.000 0.985 21 V HN 1.036 nan 8.190 nan 0.000 0.459 22 S N 1.414 117.227 115.700 0.189 0.000 2.549 22 S HA 0.125 4.594 4.470 -0.000 0.000 0.225 22 S C 0.444 175.065 174.600 0.034 0.000 1.039 22 S CA -0.234 58.047 58.200 0.135 0.000 0.942 22 S CB 0.225 63.585 63.200 0.267 0.000 0.881 22 S HN 0.680 nan 8.310 nan 0.000 0.503 23 D N 3.243 123.683 120.400 0.068 0.000 2.317 23 D HA 0.332 4.972 4.640 -0.000 0.000 0.252 23 D C -1.882 174.449 176.300 0.052 0.000 1.174 23 D CA -2.098 51.932 54.000 0.051 0.000 0.866 23 D CB 1.744 42.582 40.800 0.063 0.000 1.127 23 D HN -0.033 nan 8.370 nan 0.000 0.467 24 P HA -0.146 nan 4.420 nan 0.000 0.218 24 P C 1.561 178.959 177.300 0.163 0.000 1.148 24 P CA 0.506 63.611 63.100 0.009 0.000 0.822 24 P CB 0.401 32.033 31.700 -0.113 0.000 0.784 25 V N -0.540 119.482 119.914 0.180 0.000 2.358 25 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 25 V C 2.264 178.454 176.094 0.161 0.000 1.047 25 V CA 2.541 64.944 62.300 0.170 0.000 1.035 25 V CB -1.725 30.148 31.823 0.084 0.000 0.658 25 V HN 0.198 nan 8.190 nan 0.000 0.452 26 T N 0.191 114.826 114.554 0.135 0.000 2.777 26 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 26 T C 1.842 176.677 174.700 0.225 0.000 1.040 26 T CA 1.563 63.769 62.100 0.178 0.000 1.141 26 T CB -0.246 68.698 68.868 0.128 0.000 0.868 26 T HN 0.331 nan 8.240 nan 0.000 0.444 27 I N 1.719 122.397 120.570 0.179 0.000 2.226 27 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 27 I C 2.617 178.865 176.117 0.218 0.000 1.100 27 I CA 1.089 62.505 61.300 0.193 0.000 1.374 27 I CB -0.378 37.729 38.000 0.178 0.000 1.057 27 I HN 0.214 nan 8.210 nan 0.000 0.413 28 N N 0.717 119.551 118.700 0.222 0.000 2.120 28 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 28 N C 1.970 177.596 175.510 0.194 0.000 1.024 28 N CA 1.505 54.685 53.050 0.216 0.000 0.852 28 N CB -0.416 38.224 38.487 0.255 0.000 1.003 28 N HN 0.355 nan 8.380 nan 0.000 0.424 29 Y N 0.926 121.276 120.300 0.084 0.000 2.114 29 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 29 Y C 1.824 177.767 175.900 0.071 0.000 1.165 29 Y CA 1.778 59.913 58.100 0.057 0.000 1.148 29 Y CB -0.411 38.071 38.460 0.037 0.000 0.972 29 Y HN 0.145 nan 8.280 nan 0.000 0.504 30 L N -0.816 120.390 121.223 -0.029 0.000 2.313 30 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 30 L C 1.966 178.841 176.870 0.008 0.000 1.119 30 L CA 1.589 56.370 54.840 -0.098 0.000 0.809 30 L CB -0.452 41.632 42.059 0.042 0.000 0.933 30 L HN 0.457 nan 8.230 nan 0.000 0.449 31 T N -6.564 108.052 114.554 0.103 0.000 2.992 31 T HA 0.275 4.625 4.350 -0.000 0.000 0.255 31 T C 1.405 176.198 174.700 0.156 0.000 0.938 31 T CA 0.539 62.752 62.100 0.188 0.000 0.895 31 T CB 1.033 70.092 68.868 0.319 0.000 1.221 31 T HN 0.252 nan 8.240 nan 0.000 0.512 32 G N 1.480 110.361 108.800 0.135 0.000 2.179 32 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 32 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 32 G C -0.180 174.834 174.900 0.190 0.000 0.977 32 G CA 0.143 45.319 45.100 0.127 0.000 0.641 32 G HN 0.723 nan 8.290 nan 0.000 0.533 33 F N 1.761 121.760 119.950 0.081 0.000 2.371 33 F HA 0.703 5.230 4.527 -0.000 0.000 0.363 33 F C -0.235 175.633 175.800 0.114 0.000 1.122 33 F CA -2.207 55.835 58.000 0.070 0.000 1.129 33 F CB 0.550 39.567 39.000 0.028 0.000 1.173 33 F HN 0.149 nan 8.300 nan 0.000 0.489 34 Y N 5.306 125.197 120.300 -0.680 0.000 2.331 34 Y HA 0.574 5.124 4.550 -0.000 0.000 0.338 34 Y C -0.793 174.595 175.900 -0.853 0.000 0.992 34 Y CA -0.481 57.271 58.100 -0.580 0.000 1.121 34 Y CB 1.313 39.605 38.460 -0.281 0.000 1.184 34 Y HN 0.571 nan 8.280 nan 0.000 0.469 35 S N 4.595 119.404 115.700 -1.486 0.000 2.536 35 S HA 0.259 4.729 4.470 -0.000 0.000 0.271 35 S C -2.050 171.942 174.600 -1.014 0.000 1.134 35 S CA -0.859 56.712 58.200 -1.049 0.000 0.897 35 S CB 1.050 63.913 63.200 -0.563 0.000 1.094 35 S HN 0.751 nan 8.310 nan 0.000 0.473 36 D N 4.118 124.096 120.400 -0.703 0.000 2.380 36 D HA 0.382 5.022 4.640 -0.000 0.000 0.230 36 D C -1.243 174.779 176.300 -0.463 0.000 1.154 36 D CA -1.996 51.685 54.000 -0.532 0.000 0.859 36 D CB 1.537 42.063 40.800 -0.456 0.000 1.045 36 D HN 0.376 nan 8.370 nan 0.000 0.495 37 P HA -0.045 nan 4.420 nan 0.000 0.245 37 P C 0.334 177.583 177.300 -0.084 0.000 1.212 37 P CA 0.238 63.239 63.100 -0.165 0.000 0.774 37 P CB 0.333 31.972 31.700 -0.102 0.000 0.999 38 H N 1.208 120.254 119.070 -0.041 0.000 1.452 38 H HA -0.204 4.352 4.556 0.000 0.000 0.090 38 H C 1.520 176.849 175.328 0.002 0.000 0.740 38 H CA 2.128 58.168 56.048 -0.015 0.000 1.901 38 H CB -1.769 27.986 29.762 -0.011 0.000 2.257 38 H HN 0.303 nan 8.280 nan 0.000 0.961 39 E N 3.878 124.182 120.200 0.173 0.000 2.435 39 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 39 E C 0.696 177.362 176.600 0.110 0.000 1.029 39 E CA 0.397 56.867 56.400 0.116 0.000 0.865 39 E CB 0.154 29.917 29.700 0.104 0.000 0.833 39 E HN 0.350 nan 8.360 nan 0.000 0.510 40 R N 0.978 121.540 120.500 0.103 0.000 2.637 40 R HA 0.181 4.521 4.340 -0.000 0.000 0.269 40 R C 0.669 177.040 176.300 0.118 0.000 1.089 40 R CA -0.489 55.698 56.100 0.145 0.000 1.177 40 R CB 0.610 30.964 30.300 0.089 0.000 1.091 40 R HN 0.112 nan 8.270 nan 0.000 0.540 44 L N 3.175 124.406 121.223 0.013 0.000 2.282 44 L HA 0.722 5.062 4.340 -0.000 0.000 0.288 44 L C -1.590 175.191 176.870 -0.150 0.000 1.033 44 L CA -0.248 54.620 54.840 0.048 0.000 0.807 44 L CB 0.396 42.532 42.059 0.128 0.000 1.209 44 L HN 0.385 nan 8.230 nan 0.000 0.423 45 F N 4.986 125.042 119.950 0.175 0.000 2.411 45 F HA 0.503 5.030 4.527 -0.000 0.000 0.352 45 F C -0.055 175.764 175.800 0.031 0.000 1.123 45 F CA -0.704 57.361 58.000 0.110 0.000 1.044 45 F CB 1.721 40.786 39.000 0.108 0.000 1.135 45 F HN 0.120 nan 8.300 nan 0.000 0.461 46 V N 5.830 125.838 119.914 0.158 0.000 2.333 46 V HA 0.373 4.493 4.120 -0.000 0.000 0.274 46 V C 0.035 176.189 176.094 0.100 0.000 1.028 46 V CA -0.594 61.743 62.300 0.062 0.000 0.851 46 V CB 0.979 32.817 31.823 0.025 0.000 1.000 46 V HN 0.580 nan 8.190 nan 0.000 0.456 47 L N 3.186 124.461 121.223 0.087 0.000 2.334 47 L HA 0.605 4.945 4.340 -0.000 0.000 0.270 47 L C 1.509 178.416 176.870 0.061 0.000 1.018 47 L CA -0.369 54.539 54.840 0.114 0.000 0.811 47 L CB 1.666 43.806 42.059 0.135 0.000 1.271 47 L HN 0.646 nan 8.230 nan 0.000 0.443 48 A N 0.080 122.931 122.820 0.052 0.000 1.968 48 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 48 A C 1.100 178.690 177.584 0.010 0.000 1.169 48 A CA 1.333 53.381 52.037 0.018 0.000 0.638 48 A CB -0.116 18.881 19.000 -0.005 0.000 0.812 48 A HN 0.817 nan 8.150 nan 0.000 0.446 49 D N -1.041 119.366 120.400 0.012 0.000 2.563 49 D HA 0.125 4.765 4.640 -0.000 0.000 0.237 49 D C 0.089 176.398 176.300 0.015 0.000 1.282 49 D CA 0.092 54.096 54.000 0.006 0.000 0.816 49 D CB 0.431 41.227 40.800 -0.007 0.000 1.066 49 D HN 0.781 nan 8.370 nan 0.000 0.501 50 Q N -0.139 119.676 119.800 0.025 0.000 2.857 50 Q HA 0.371 4.711 4.340 -0.000 0.000 0.319 50 Q C -0.521 175.493 176.000 0.024 0.000 0.963 50 Q CA -0.905 54.916 55.803 0.031 0.000 0.770 50 Q CB 1.188 29.953 28.738 0.045 0.000 1.492 50 Q HN -0.068 nan 8.270 nan 0.000 0.493 51 E N 0.410 120.631 120.200 0.035 0.000 2.392 51 E HA 0.375 4.725 4.350 -0.000 0.000 0.256 51 E C -2.260 174.316 176.600 -0.040 0.000 1.145 51 E CA -1.684 54.722 56.400 0.010 0.000 0.929 51 E CB -0.340 29.414 29.700 0.090 0.000 0.998 51 E HN 0.261 nan 8.360 nan 0.000 0.442 52 P HA 0.119 nan 4.420 nan 0.000 0.274 52 P C -1.118 176.155 177.300 -0.044 0.000 1.256 52 P CA -0.501 62.404 63.100 -0.325 0.000 0.795 52 P CB 0.394 31.482 31.700 -1.020 0.000 1.038 53 L N 1.336 122.666 121.223 0.178 0.000 2.404 53 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 53 L C -1.558 175.636 176.870 0.540 0.000 0.980 53 L CA -0.861 54.225 54.840 0.410 0.000 0.836 53 L CB 1.159 43.432 42.059 0.357 0.000 1.238 53 L HN 0.078 nan 8.230 nan 0.000 0.408 54 L N 5.646 127.219 121.223 0.583 0.000 2.260 54 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 54 L C -1.320 175.777 176.870 0.378 0.000 1.057 54 L CA 0.190 55.301 54.840 0.453 0.000 0.811 54 L CB 0.647 42.897 42.059 0.319 0.000 1.184 54 L HN 0.629 nan 8.230 nan 0.000 0.429 55 F N 7.077 127.208 119.950 0.301 0.000 2.411 55 F HA 0.679 5.206 4.527 -0.000 0.000 0.352 55 F C -0.513 175.408 175.800 0.202 0.000 1.123 55 F CA -0.461 57.709 58.000 0.284 0.000 1.044 55 F CB 1.189 40.464 39.000 0.459 0.000 1.135 55 F HN 0.434 nan 8.300 nan 0.000 0.461 56 V N 3.179 122.873 119.914 -0.367 0.000 3.160 56 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 56 V C -2.936 172.997 176.094 -0.267 0.000 1.181 56 V CA -2.959 59.226 62.300 -0.192 0.000 1.047 56 V CB 1.611 33.364 31.823 -0.117 0.000 1.068 56 V HN 0.565 nan 8.190 nan 0.000 0.441 57 P HA 0.319 nan 4.420 nan 0.000 0.271 57 P C 0.738 177.865 177.300 -0.290 0.000 1.218 57 P CA 0.480 63.380 63.100 -0.332 0.000 0.780 57 P CB 0.975 32.527 31.700 -0.247 0.000 0.901 58 A N 2.921 125.527 122.820 -0.355 0.000 1.948 58 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 58 A C 1.983 179.474 177.584 -0.154 0.000 1.177 58 A CA 1.687 53.591 52.037 -0.223 0.000 0.636 58 A CB -1.634 17.243 19.000 -0.206 0.000 0.815 58 A HN 0.572 nan 8.150 nan 0.000 0.449 59 L N -0.728 120.409 121.223 -0.144 0.000 2.353 59 L HA -0.118 4.222 4.340 -0.000 0.000 0.220 59 L C 1.959 178.797 176.870 -0.054 0.000 1.133 59 L CA 0.878 55.667 54.840 -0.085 0.000 0.798 59 L CB -0.201 41.816 42.059 -0.069 0.000 0.922 59 L HN 0.353 nan 8.230 nan 0.000 0.445 60 E N -0.970 119.195 120.200 -0.058 0.000 2.472 60 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 60 E C 2.204 178.758 176.600 -0.076 0.000 1.033 60 E CA 0.273 56.677 56.400 0.007 0.000 0.886 60 E CB 0.376 30.131 29.700 0.093 0.000 0.944 60 E HN 0.238 nan 8.360 nan 0.000 0.492 61 V N 1.560 121.403 119.914 -0.117 0.000 2.332 61 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 61 V C 2.464 178.475 176.094 -0.138 0.000 1.055 61 V CA 2.235 64.444 62.300 -0.150 0.000 1.038 61 V CB -0.307 31.443 31.823 -0.123 0.000 0.651 61 V HN 0.310 nan 8.190 nan 0.000 0.450 62 E N 0.300 120.447 120.200 -0.088 0.000 2.015 62 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 62 E C 2.481 179.042 176.600 -0.064 0.000 0.991 62 E CA 1.545 57.905 56.400 -0.067 0.000 0.802 62 E CB -0.217 29.460 29.700 -0.038 0.000 0.759 62 E HN 0.449 nan 8.360 nan 0.000 0.447 63 R N 0.040 120.530 120.500 -0.017 0.000 2.091 63 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 63 R C 2.253 178.520 176.300 -0.054 0.000 1.136 63 R CA 1.394 57.524 56.100 0.049 0.000 0.959 63 R CB -0.350 30.055 30.300 0.174 0.000 0.856 63 R HN 0.261 nan 8.270 nan 0.000 0.437 64 A N 0.156 122.763 122.820 -0.355 0.000 1.865 64 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 64 A C 2.207 179.515 177.584 -0.460 0.000 1.191 64 A CA 2.031 53.543 52.037 -0.875 0.000 0.623 64 A CB -0.743 17.614 19.000 -1.072 0.000 0.826 64 A HN 0.439 nan 8.150 nan 0.000 0.444 65 S N 0.144 115.660 115.700 -0.306 0.000 2.383 65 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 65 S C 2.119 176.618 174.600 -0.168 0.000 1.030 65 S CA 1.767 59.835 58.200 -0.220 0.000 1.002 65 S CB -0.375 62.737 63.200 -0.147 0.000 0.829 65 S HN 0.899 nan 8.310 nan 0.000 0.467 66 S N 0.075 115.701 115.700 -0.123 0.000 2.575 66 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 66 S C 1.286 175.850 174.600 -0.060 0.000 0.966 66 S CA 0.400 58.554 58.200 -0.076 0.000 0.911 66 S CB -0.137 63.038 63.200 -0.040 0.000 0.780 66 S HN 0.377 nan 8.310 nan 0.000 0.514 67 T N 1.632 116.136 114.554 -0.082 0.000 3.039 67 T HA 0.297 4.647 4.350 -0.000 0.000 0.250 67 T C 0.685 175.319 174.700 -0.110 0.000 1.052 67 T CA 0.683 62.767 62.100 -0.027 0.000 1.125 67 T CB 0.315 69.255 68.868 0.120 0.000 0.908 67 T HN 0.546 nan 8.240 nan 0.000 0.473 68 V N 0.054 119.807 119.914 -0.269 0.000 3.046 68 V HA 0.769 4.889 4.120 -0.000 0.000 0.316 68 V C 0.774 176.619 176.094 -0.415 0.000 1.104 68 V CA -0.408 61.644 62.300 -0.413 0.000 1.006 68 V CB 1.998 33.262 31.823 -0.931 0.000 1.058 68 V HN 0.145 nan 8.190 nan 0.000 0.440 69 S N 0.582 116.075 115.700 -0.344 0.000 2.524 69 S HA 0.315 4.785 4.470 -0.000 0.000 0.215 69 S C 0.378 174.917 174.600 -0.100 0.000 0.986 69 S CA -0.146 57.956 58.200 -0.163 0.000 0.911 69 S CB -0.667 62.521 63.200 -0.020 0.000 0.805 69 S HN 1.000 nan 8.310 nan 0.000 0.501 70 F N 0.799 120.760 119.950 0.019 0.000 2.410 70 F HA 0.856 5.383 4.527 0.000 0.000 0.324 70 F C -2.972 172.846 175.800 0.029 0.000 1.093 70 F CA -3.456 54.563 58.000 0.032 0.000 1.028 70 F CB -1.216 37.814 39.000 0.049 0.000 1.309 70 F HN -0.260 nan 8.300 nan 0.000 0.499 71 P HA 0.184 nan 4.420 nan 0.000 0.266 71 P C -1.050 176.350 177.300 0.166 0.000 1.195 71 P CA -0.069 63.135 63.100 0.174 0.000 0.768 71 P CB 0.957 32.772 31.700 0.192 0.000 0.838 72 V N 4.428 124.367 119.914 0.040 0.000 2.487 72 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 72 V C 0.005 176.117 176.094 0.030 0.000 1.028 72 V CA -0.551 61.753 62.300 0.006 0.000 0.860 72 V CB 2.196 33.938 31.823 -0.135 0.000 0.991 72 V HN 0.206 nan 8.190 nan 0.000 0.427 73 V N 3.555 123.514 119.914 0.076 0.000 2.555 73 V HA 0.863 4.983 4.120 -0.000 0.000 0.302 73 V C 0.578 176.590 176.094 -0.136 0.000 1.038 73 V CA -0.230 62.106 62.300 0.061 0.000 0.887 73 V CB 2.009 33.971 31.823 0.231 0.000 0.991 73 V HN 0.957 nan 8.190 nan 0.000 0.434 74 G N 2.652 111.360 108.800 -0.153 0.000 2.511 74 G HA2 0.756 4.716 3.960 -0.000 0.000 0.318 74 G HA3 0.756 4.716 3.960 -0.000 0.000 0.318 74 G C -1.524 173.283 174.900 -0.155 0.000 1.210 74 G CA -0.594 44.355 45.100 -0.252 0.000 0.969 74 G HN 0.888 nan 8.290 nan 0.000 0.484 75 Y N -0.614 119.474 120.300 -0.353 0.000 2.534 75 Y HA 0.719 5.269 4.550 0.000 0.000 0.345 75 Y C -0.310 175.525 175.900 -0.109 0.000 1.031 75 Y CA -1.546 56.457 58.100 -0.161 0.000 1.022 75 Y CB 1.484 39.920 38.460 -0.041 0.000 1.292 75 Y HN 0.645 nan 8.280 nan 0.000 0.459 76 V N -0.655 119.131 119.914 -0.212 0.000 3.234 76 V HA 0.411 4.531 4.120 -0.000 0.000 0.317 76 V C 0.274 176.232 176.094 -0.227 0.000 1.081 76 V CA -0.486 61.643 62.300 -0.286 0.000 1.037 76 V CB 1.544 33.301 31.823 -0.111 0.000 1.148 76 V HN 0.926 nan 8.190 nan 0.000 0.453 77 D N 1.067 121.359 120.400 -0.181 0.000 2.178 77 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 77 D C 2.207 178.539 176.300 0.053 0.000 0.980 77 D CA 2.011 55.977 54.000 -0.057 0.000 0.842 77 D CB -0.121 40.649 40.800 -0.050 0.000 0.948 77 D HN 0.877 nan 8.370 nan 0.000 0.472 78 S N -0.508 115.215 115.700 0.038 0.000 2.561 78 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 78 S C 0.721 175.381 174.600 0.099 0.000 0.977 78 S CA -0.101 58.136 58.200 0.063 0.000 0.926 78 S CB 0.020 63.243 63.200 0.038 0.000 0.769 78 S HN 0.143 nan 8.310 nan 0.000 0.533 79 E N 2.390 122.681 120.200 0.152 0.000 2.313 79 E HA 0.205 4.555 4.350 -0.000 0.000 0.272 79 E C -0.457 176.247 176.600 0.175 0.000 1.038 79 E CA -0.593 55.915 56.400 0.179 0.000 0.863 79 E CB 0.480 30.324 29.700 0.239 0.000 1.060 79 E HN 0.243 nan 8.360 nan 0.000 0.402 80 N N 4.065 122.817 118.700 0.088 0.000 2.420 80 N HA 0.036 4.775 4.740 -0.000 0.000 0.262 80 N C -1.727 173.681 175.510 -0.170 0.000 1.144 80 N CA -1.523 51.529 53.050 0.004 0.000 0.952 80 N CB 1.031 39.545 38.487 0.046 0.000 1.081 80 N HN 0.279 nan 8.380 nan 0.000 0.480 81 P HA -0.080 nan 4.420 nan 0.000 0.219 81 P C 0.933 177.782 177.300 -0.751 0.000 1.150 81 P CA 1.083 63.705 63.100 -0.798 0.000 0.814 81 P CB -0.010 30.855 31.700 -1.392 0.000 0.787 82 W N 0.494 121.648 121.300 -0.243 0.000 2.358 82 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 82 W C 2.689 178.998 176.519 -0.349 0.000 1.208 82 W CA 0.233 57.401 57.345 -0.296 0.000 1.274 82 W CB -1.287 28.047 29.460 -0.210 0.000 1.138 82 W HN -0.047 nan 8.180 nan 0.000 0.515 83 Q N 0.832 120.565 119.800 -0.111 0.000 2.079 83 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 83 Q C 1.969 177.763 176.000 -0.344 0.000 0.974 83 Q CA 1.505 57.151 55.803 -0.263 0.000 0.840 83 Q CB -0.753 27.909 28.738 -0.126 0.000 0.898 83 Q HN 0.296 nan 8.270 nan 0.000 0.430 84 K N 0.550 120.855 120.400 -0.158 0.000 2.057 84 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 84 K C 2.039 178.562 176.600 -0.128 0.000 1.050 84 K CA 0.762 57.043 56.287 -0.009 0.000 0.935 84 K CB -0.220 32.389 32.500 0.182 0.000 0.715 84 K HN 0.094 nan 8.250 nan 0.000 0.439 85 I N 0.846 121.148 120.570 -0.447 0.000 2.179 85 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 85 I C 2.454 178.285 176.117 -0.477 0.000 1.088 85 I CA 1.378 62.301 61.300 -0.628 0.000 1.357 85 I CB -0.231 37.280 38.000 -0.816 0.000 1.051 85 I HN 0.222 nan 8.210 nan 0.000 0.409 86 K N 0.280 120.401 120.400 -0.465 0.000 2.103 86 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 86 K C 2.024 178.485 176.600 -0.231 0.000 1.048 86 K CA 1.768 57.802 56.287 -0.422 0.000 0.930 86 K CB -0.152 32.089 32.500 -0.430 0.000 0.716 86 K HN 0.494 nan 8.250 nan 0.000 0.444 87 H N -1.217 117.792 119.070 -0.102 0.000 2.428 87 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 87 H C 1.899 177.211 175.328 -0.027 0.000 1.062 87 H CA 0.660 56.684 56.048 -0.040 0.000 1.350 87 H CB 0.173 29.929 29.762 -0.010 0.000 1.403 87 H HN 0.316 nan 8.280 nan 0.000 0.533 88 A N 1.023 123.881 122.820 0.064 0.000 2.014 88 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 88 A C 1.089 178.680 177.584 0.013 0.000 1.163 88 A CA 0.357 52.431 52.037 0.062 0.000 0.652 88 A CB -0.303 18.762 19.000 0.108 0.000 0.808 88 A HN 0.159 nan 8.150 nan 0.000 0.449 89 L N 0.617 121.796 121.223 -0.074 0.000 2.456 89 L HA 0.255 4.595 4.340 -0.000 0.000 0.257 89 L C -1.879 175.045 176.870 0.090 0.000 1.162 89 L CA -2.186 52.625 54.840 -0.048 0.000 0.808 89 L CB 0.418 42.363 42.059 -0.190 0.000 1.136 89 L HN 0.111 nan 8.230 nan 0.000 0.466 90 P HA -0.009 nan 4.420 nan 0.000 0.272 90 P C -1.202 176.192 177.300 0.157 0.000 1.230 90 P CA -0.338 62.839 63.100 0.128 0.000 0.788 90 P CB 0.430 32.187 31.700 0.095 0.000 0.949 91 Q N 1.064 120.907 119.800 0.072 0.000 3.122 91 Q HA 0.231 4.571 4.340 -0.000 0.000 0.360 91 Q C -0.096 175.881 176.000 -0.038 0.000 1.300 91 Q CA -0.362 55.480 55.803 0.064 0.000 0.982 91 Q CB -0.503 28.263 28.738 0.048 0.000 1.534 91 Q HN 0.306 nan 8.270 nan 0.000 0.474 92 L N 0.443 121.544 121.223 -0.203 0.000 2.469 92 L HA 0.239 4.579 4.340 -0.000 0.000 0.253 92 L C 0.579 177.190 176.870 -0.432 0.000 1.143 92 L CA -0.260 54.296 54.840 -0.472 0.000 0.804 92 L CB 0.468 41.983 42.059 -0.906 0.000 1.214 92 L HN 0.124 nan 8.230 nan 0.000 0.476 93 D N 0.442 120.629 120.400 -0.355 0.000 2.441 93 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 93 D C -0.785 175.349 176.300 -0.277 0.000 1.156 93 D CA -0.203 53.679 54.000 -0.196 0.000 0.896 93 D CB -0.355 40.374 40.800 -0.118 0.000 1.028 93 D HN 0.099 nan 8.370 nan 0.000 0.509 94 F N 3.633 123.586 119.950 0.006 0.000 2.468 94 F HA 0.164 4.691 4.527 -0.000 0.000 0.356 94 F C 1.847 177.584 175.800 -0.104 0.000 1.167 94 F CA -0.266 57.694 58.000 -0.067 0.000 1.135 94 F CB 0.748 39.714 39.000 -0.056 0.000 1.197 94 F HN 0.169 nan 8.300 nan 0.000 0.569 95 K N 2.850 123.244 120.400 -0.010 0.000 2.242 95 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 95 K C 0.418 176.967 176.600 -0.085 0.000 1.050 95 K CA 0.510 56.776 56.287 -0.035 0.000 0.981 95 K CB 0.414 32.887 32.500 -0.045 0.000 0.795 95 K HN 0.493 nan 8.250 nan 0.000 0.477 96 R N 0.926 121.353 120.500 -0.122 0.000 2.514 96 R HA 0.442 4.782 4.340 -0.000 0.000 0.296 96 R C -1.256 174.895 176.300 -0.249 0.000 1.012 96 R CA -0.418 55.580 56.100 -0.169 0.000 0.897 96 R CB 2.476 32.710 30.300 -0.111 0.000 1.184 96 R HN -0.202 nan 8.270 nan 0.000 0.440 97 V N 1.599 121.274 119.914 -0.399 0.000 2.735 97 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 97 V C -0.523 175.428 176.094 -0.239 0.000 1.061 97 V CA -0.842 61.173 62.300 -0.475 0.000 0.913 97 V CB 2.052 33.256 31.823 -1.031 0.000 1.005 97 V HN 0.904 nan 8.190 nan 0.000 0.428 98 A N 3.667 126.434 122.820 -0.088 0.000 2.337 98 A HA 0.962 5.282 4.320 -0.000 0.000 0.329 98 A C -0.581 177.086 177.584 0.139 0.000 1.146 98 A CA -0.477 51.593 52.037 0.055 0.000 0.800 98 A CB 1.648 20.702 19.000 0.090 0.000 1.220 98 A HN 1.498 nan 8.150 nan 0.000 0.472 99 V N -0.551 119.522 119.914 0.266 0.000 3.160 99 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 99 V C -0.546 175.728 176.094 0.300 0.000 1.181 99 V CA -1.024 61.461 62.300 0.308 0.000 1.047 99 V CB 1.685 33.774 31.823 0.442 0.000 1.068 99 V HN 0.841 nan 8.190 nan 0.000 0.441 100 E N 1.537 121.890 120.200 0.255 0.000 2.003 100 E HA 0.277 4.627 4.350 -0.000 0.000 0.279 100 E C -0.159 176.626 176.600 0.308 0.000 1.132 100 E CA -0.287 56.237 56.400 0.208 0.000 0.888 100 E CB 0.501 30.286 29.700 0.142 0.000 1.056 100 E HN 0.630 nan 8.360 nan 0.000 0.399 101 F N 1.431 121.394 119.950 0.021 0.000 2.202 101 F HA -0.154 4.373 4.527 0.000 0.000 0.301 101 F C 1.582 177.368 175.800 -0.022 0.000 1.082 101 F CA 1.020 59.009 58.000 -0.018 0.000 1.313 101 F CB -0.121 38.864 39.000 -0.025 0.000 1.024 101 F HN 0.392 nan 8.300 nan 0.000 0.495 102 D N -1.248 119.259 120.400 0.179 0.000 2.355 102 D HA -0.072 4.568 4.640 -0.000 0.000 0.218 102 D C 2.030 178.368 176.300 0.063 0.000 1.004 102 D CA 0.442 54.497 54.000 0.091 0.000 0.880 102 D CB -0.158 40.678 40.800 0.059 0.000 0.911 102 D HN 0.320 nan 8.370 nan 0.000 0.528 103 N N -0.174 118.574 118.700 0.080 0.000 2.419 103 N HA -0.037 4.703 4.740 -0.000 0.000 0.216 103 N C 0.132 175.680 175.510 0.064 0.000 1.118 103 N CA -0.275 52.813 53.050 0.064 0.000 0.850 103 N CB 0.673 39.205 38.487 0.075 0.000 1.292 103 N HN 0.014 nan 8.380 nan 0.000 0.467 104 L N 3.796 125.067 121.223 0.082 0.000 2.433 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 104 L C 0.397 177.274 176.870 0.011 0.000 1.128 104 L CA -0.242 54.653 54.840 0.091 0.000 0.875 104 L CB 0.058 42.194 42.059 0.127 0.000 1.171 104 L HN 0.111 nan 8.230 nan 0.000 0.463 105 I N 1.768 122.359 120.570 0.034 0.000 2.886 105 I HA 0.142 4.312 4.170 -0.000 0.000 0.299 105 I C 1.010 177.091 176.117 -0.060 0.000 1.044 105 I CA -0.627 60.664 61.300 -0.015 0.000 1.310 105 I CB 0.648 38.660 38.000 0.019 0.000 1.441 105 I HN 0.619 nan 8.210 nan 0.000 0.578 106 L N 1.640 122.787 121.223 -0.125 0.000 2.131 106 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 106 L C 2.799 179.450 176.870 -0.365 0.000 1.092 106 L CA 1.930 56.602 54.840 -0.280 0.000 0.759 106 L CB -0.709 41.208 42.059 -0.236 0.000 0.903 106 L HN 1.001 nan 8.230 nan 0.000 0.435 107 T N -2.941 111.550 114.554 -0.105 0.000 2.788 107 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 107 T C 1.797 176.489 174.700 -0.014 0.000 1.044 107 T CA 1.028 63.125 62.100 -0.005 0.000 1.139 107 T CB -0.182 68.754 68.868 0.112 0.000 0.867 107 T HN 0.293 nan 8.240 nan 0.000 0.454 108 K N -0.234 120.221 120.400 0.091 0.000 2.103 108 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 108 K C 2.144 178.746 176.600 0.003 0.000 1.052 108 K CA 1.211 57.641 56.287 0.238 0.000 0.945 108 K CB -0.382 32.395 32.500 0.462 0.000 0.722 108 K HN 0.407 nan 8.250 nan 0.000 0.443 109 Y N 1.894 122.060 120.300 -0.223 0.000 2.145 109 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 109 Y C 1.909 177.566 175.900 -0.405 0.000 1.145 109 Y CA 1.712 59.602 58.100 -0.350 0.000 1.148 109 Y CB -0.582 37.615 38.460 -0.439 0.000 0.981 109 Y HN 0.181 nan 8.280 nan 0.000 0.507 110 H N -1.452 117.370 119.070 -0.413 0.000 2.387 110 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 110 H C 2.373 177.264 175.328 -0.728 0.000 1.099 110 H CA 0.692 56.406 56.048 -0.558 0.000 1.315 110 H CB -0.459 29.094 29.762 -0.349 0.000 1.380 110 H HN 0.500 nan 8.280 nan 0.000 0.513 111 G N 0.548 108.771 108.800 -0.962 0.000 2.421 111 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 111 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 111 G C 1.580 175.778 174.900 -1.170 0.000 1.143 111 G CA 0.342 44.291 45.100 -1.918 0.000 0.784 111 G HN 0.244 nan 8.290 nan 0.000 0.541 112 L N 0.076 120.891 121.223 -0.680 0.000 2.201 112 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 112 L C 2.747 179.557 176.870 -0.100 0.000 1.105 112 L CA 0.832 55.539 54.840 -0.221 0.000 0.775 112 L CB -0.183 41.950 42.059 0.123 0.000 0.913 112 L HN 0.130 nan 8.230 nan 0.000 0.440 113 K N -0.732 119.499 120.400 -0.280 0.000 2.362 113 K HA -0.085 4.235 4.320 -0.000 0.000 0.200 113 K C 1.915 178.413 176.600 -0.170 0.000 1.046 113 K CA 1.084 57.264 56.287 -0.178 0.000 0.952 113 K CB -0.099 32.157 32.500 -0.405 0.000 0.753 113 K HN 0.268 nan 8.250 nan 0.000 0.466 114 T N 0.662 115.047 114.554 -0.281 0.000 2.978 114 T HA -0.020 4.330 4.350 -0.000 0.000 0.262 114 T C 1.915 176.471 174.700 -0.240 0.000 1.063 114 T CA 0.511 62.470 62.100 -0.235 0.000 1.140 114 T CB 0.200 68.892 68.868 -0.293 0.000 0.886 114 T HN -0.080 nan 8.240 nan 0.000 0.470 115 V N 0.374 120.068 119.914 -0.366 0.000 2.488 115 V HA 0.089 4.209 4.120 -0.000 0.000 0.246 115 V C 0.395 176.099 176.094 -0.651 0.000 1.046 115 V CA 1.100 63.022 62.300 -0.630 0.000 1.053 115 V CB -0.348 30.851 31.823 -1.041 0.000 0.679 115 V HN 0.373 nan 8.190 nan 0.000 0.458 116 F N 0.147 120.049 119.950 -0.080 0.000 2.449 116 F HA 0.425 4.952 4.527 0.000 0.000 0.344 116 F C 1.162 176.984 175.800 0.037 0.000 1.180 116 F CA -1.078 56.900 58.000 -0.037 0.000 1.209 116 F CB 0.162 39.100 39.000 -0.102 0.000 1.440 116 F HN 0.021 nan 8.300 nan 0.000 0.526 117 E N 0.077 120.361 120.200 0.140 0.000 2.268 117 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 117 E C 1.293 177.960 176.600 0.112 0.000 0.995 117 E CA 1.544 57.996 56.400 0.087 0.000 0.836 117 E CB 0.149 29.869 29.700 0.033 0.000 0.763 117 E HN 0.554 nan 8.360 nan 0.000 0.491 118 T N -2.589 112.046 114.554 0.136 0.000 3.200 118 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 118 T C 0.292 175.055 174.700 0.106 0.000 1.009 118 T CA -0.294 61.870 62.100 0.106 0.000 0.907 118 T CB 0.643 69.552 68.868 0.069 0.000 1.120 118 T HN 0.082 nan 8.240 nan 0.000 0.534 119 A N 2.217 125.107 122.820 0.117 0.000 2.425 119 A HA 0.524 4.844 4.320 -0.000 0.000 0.242 119 A C 0.470 178.068 177.584 0.024 0.000 1.077 119 A CA -0.657 51.355 52.037 -0.041 0.000 0.781 119 A CB 0.165 18.968 19.000 -0.328 0.000 1.020 119 A HN 0.724 nan 8.150 nan 0.000 0.494 120 E N 0.639 120.821 120.200 -0.029 0.000 2.248 120 E HA 0.568 4.918 4.350 -0.000 0.000 0.272 120 E C -1.652 174.959 176.600 0.018 0.000 1.008 120 E CA -0.434 56.033 56.400 0.112 0.000 0.856 120 E CB 0.901 30.654 29.700 0.088 0.000 1.120 120 E HN 0.412 nan 8.360 nan 0.000 0.397 121 F N 1.835 121.876 119.950 0.151 0.000 2.402 121 F HA 0.299 4.826 4.527 -0.000 0.000 0.355 121 F C -0.153 175.805 175.800 0.262 0.000 1.123 121 F CA -0.790 57.334 58.000 0.207 0.000 1.021 121 F CB 1.595 40.777 39.000 0.304 0.000 1.160 121 F HN 0.443 nan 8.300 nan 0.000 0.451 122 D N 1.221 121.774 120.400 0.256 0.000 2.326 122 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 122 D C -0.560 175.699 176.300 -0.069 0.000 1.023 122 D CA -0.501 53.562 54.000 0.104 0.000 0.966 122 D CB 0.913 41.715 40.800 0.003 0.000 1.156 122 D HN 0.256 nan 8.370 nan 0.000 0.494 123 N N 1.081 119.411 118.700 -0.616 0.000 2.422 123 N HA 0.076 4.816 4.740 -0.000 0.000 0.264 123 N C 0.142 175.466 175.510 -0.310 0.000 1.063 123 N CA -0.239 52.218 53.050 -0.988 0.000 0.959 123 N CB 0.881 38.364 38.487 -1.674 0.000 1.087 123 N HN 0.279 nan 8.380 nan 0.000 0.483 124 L N 3.449 124.597 121.223 -0.125 0.000 2.477 124 L HA 0.195 4.535 4.340 -0.000 0.000 0.220 124 L C 1.650 178.472 176.870 -0.079 0.000 1.106 124 L CA 1.080 55.902 54.840 -0.029 0.000 0.851 124 L CB -0.474 41.612 42.059 0.045 0.000 0.994 124 L HN 0.566 nan 8.230 nan 0.000 0.462 125 T N 1.012 115.517 114.554 -0.081 0.000 2.720 125 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 125 T C -0.607 174.040 174.700 -0.090 0.000 1.037 125 T CA 2.077 64.143 62.100 -0.057 0.000 1.144 125 T CB -0.849 68.006 68.868 -0.021 0.000 0.864 125 T HN 0.277 nan 8.240 nan 0.000 0.444 126 P HA 0.000 nan 4.420 nan 0.000 0.219 126 P C 1.462 178.685 177.300 -0.127 0.000 1.150 126 P CA 0.877 63.920 63.100 -0.095 0.000 0.814 126 P CB 0.043 31.694 31.700 -0.081 0.000 0.787 127 R N 0.154 120.538 120.500 -0.193 0.000 2.081 127 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 127 R C 1.998 178.158 176.300 -0.233 0.000 1.131 127 R CA 1.595 57.495 56.100 -0.333 0.000 0.960 127 R CB -1.415 28.398 30.300 -0.812 0.000 0.856 127 R HN 0.057 nan 8.270 nan 0.000 0.436 128 I N 0.772 121.244 120.570 -0.163 0.000 2.315 128 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 128 I C 2.105 178.151 176.117 -0.118 0.000 1.117 128 I CA 1.363 62.609 61.300 -0.091 0.000 1.404 128 I CB -1.208 36.759 38.000 -0.055 0.000 1.071 128 I HN 0.337 nan 8.210 nan 0.000 0.419 129 Q N 0.063 119.792 119.800 -0.118 0.000 2.135 129 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 129 Q C 1.528 177.471 176.000 -0.095 0.000 0.981 129 Q CA 0.941 56.674 55.803 -0.116 0.000 0.856 129 Q CB -0.005 28.680 28.738 -0.088 0.000 0.902 129 Q HN 0.402 nan 8.270 nan 0.000 0.425 133 L N 1.051 122.262 121.223 -0.020 0.000 2.275 133 L HA 0.117 4.457 4.340 -0.000 0.000 0.215 133 L C 0.630 177.506 176.870 0.009 0.000 1.119 133 L CA 1.208 56.041 54.840 -0.011 0.000 0.790 133 L CB 0.013 42.063 42.059 -0.015 0.000 0.919 133 L HN 0.080 nan 8.230 nan 0.000 0.443 134 I N 0.390 120.978 120.570 0.029 0.000 2.371 134 I HA 0.118 4.288 4.170 -0.000 0.000 0.282 134 I C 0.578 176.728 176.117 0.055 0.000 1.031 134 I CA -0.311 61.010 61.300 0.035 0.000 1.180 134 I CB 1.217 39.237 38.000 0.034 0.000 1.336 134 I HN 0.003 nan 8.210 nan 0.000 0.467 135 K N 0.000 120.426 120.400 0.044 0.000 2.780 135 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 135 K CA 0.000 56.317 56.287 0.051 0.000 0.838 135 K CB 0.000 32.520 32.500 0.033 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543