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 1zo2_1_A DATA FIRST_RESID 3 DATA SEQUENCE SINLNPQFDQ IGKQFVQHYY QTFQTNRPAL GGLYGPQSML TWEDTQFQGQ DATA SEQUENCE ANIVNKFNSL NFQRVQFEIT RVDCQPSPNN GSIVFVTGDV RIDDGQPLKF DATA SEQUENCE SQVFNLMPSG NGGFMIFNDL FRLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.589 174.600 -0.019 0.000 1.055 3 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 4 I N 3.278 123.837 120.570 -0.017 0.000 2.337 4 I HA 0.417 4.584 4.170 -0.004 0.000 0.291 4 I C -0.938 175.171 176.117 -0.014 0.000 1.046 4 I CA -0.189 61.099 61.300 -0.020 0.000 1.324 4 I CB 0.536 38.523 38.000 -0.022 0.000 1.409 4 I HN 0.237 nan 8.210 nan 0.000 0.494 5 N N 7.315 126.008 118.700 -0.011 0.000 2.448 5 N HA 0.522 5.259 4.740 -0.004 0.000 0.279 5 N C -1.215 174.298 175.510 0.005 0.000 1.025 5 N CA -0.527 52.523 53.050 0.000 0.000 0.898 5 N CB 1.816 40.307 38.487 0.006 0.000 1.303 5 N HN 0.388 nan 8.380 nan 0.000 0.495 6 L N 1.418 122.645 121.223 0.008 0.000 2.295 6 L HA 0.467 4.805 4.340 -0.004 0.000 0.285 6 L C 0.159 177.063 176.870 0.057 0.000 1.035 6 L CA -0.750 54.096 54.840 0.009 0.000 0.806 6 L CB 1.322 43.370 42.059 -0.018 0.000 1.214 6 L HN 0.536 nan 8.230 nan 0.000 0.426 7 N N 4.363 123.120 118.700 0.095 0.000 2.420 7 N HA 0.231 4.968 4.740 -0.004 0.000 0.249 7 N C -1.560 174.088 175.510 0.230 0.000 1.033 7 N CA -1.507 51.632 53.050 0.148 0.000 0.944 7 N CB 1.353 39.941 38.487 0.168 0.000 1.113 7 N HN 0.399 nan 8.380 nan 0.000 0.502 8 P HA -0.154 nan 4.420 nan 0.000 0.228 8 P C -0.122 177.256 177.300 0.129 0.000 1.151 8 P CA 1.235 64.456 63.100 0.201 0.000 0.770 8 P CB 0.294 32.059 31.700 0.108 0.000 0.786 9 Q N -0.730 119.115 119.800 0.074 0.000 2.201 9 Q HA 0.140 4.478 4.340 -0.004 0.000 0.236 9 Q C 1.179 177.079 176.000 -0.167 0.000 0.857 9 Q CA -0.395 55.358 55.803 -0.083 0.000 1.025 9 Q CB -0.313 28.411 28.738 -0.024 0.000 1.124 9 Q HN 0.310 nan 8.270 nan 0.000 0.473 10 F N -0.680 119.234 119.950 -0.061 0.000 2.161 10 F HA -0.175 4.350 4.527 -0.005 0.000 0.300 10 F C 1.454 177.196 175.800 -0.098 0.000 1.089 10 F CA 1.287 59.224 58.000 -0.106 0.000 1.282 10 F CB -0.276 38.683 39.000 -0.068 0.000 1.010 10 F HN 0.030 nan 8.300 nan 0.000 0.485 11 D N 0.024 119.805 120.400 -1.031 0.000 2.162 11 D HA -0.159 4.479 4.640 -0.004 0.000 0.203 11 D C 2.302 178.438 176.300 -0.275 0.000 0.967 11 D CA 1.140 54.808 54.000 -0.553 0.000 0.840 11 D CB -0.321 40.067 40.800 -0.687 0.000 0.972 11 D HN 0.539 nan 8.370 nan 0.000 0.482 12 Q N -0.171 119.459 119.800 -0.283 0.000 2.084 12 Q HA -0.112 4.226 4.340 -0.004 0.000 0.202 12 Q C 2.279 178.211 176.000 -0.112 0.000 0.978 12 Q CA 1.107 56.819 55.803 -0.151 0.000 0.844 12 Q CB -0.056 28.605 28.738 -0.128 0.000 0.898 12 Q HN 0.345 nan 8.270 nan 0.000 0.426 13 I N 0.094 120.563 120.570 -0.168 0.000 2.142 13 I HA -0.226 3.941 4.170 -0.004 0.000 0.240 13 I C 2.334 178.354 176.117 -0.160 0.000 1.078 13 I CA 1.244 62.408 61.300 -0.227 0.000 1.343 13 I CB -0.657 37.032 38.000 -0.518 0.000 1.046 13 I HN 0.380 nan 8.210 nan 0.000 0.405 14 G N 0.720 109.437 108.800 -0.138 0.000 2.433 14 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.216 14 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.216 14 G C 1.731 176.666 174.900 0.059 0.000 1.186 14 G CA 0.644 45.716 45.100 -0.045 0.000 0.779 14 G HN 0.303 nan 8.290 nan 0.000 0.543 15 K N -0.175 120.248 120.400 0.038 0.000 2.097 15 K HA -0.070 4.248 4.320 -0.004 0.000 0.206 15 K C 2.557 179.206 176.600 0.081 0.000 1.049 15 K CA 1.223 57.549 56.287 0.066 0.000 0.933 15 K CB -0.131 32.386 32.500 0.028 0.000 0.717 15 K HN 0.381 nan 8.250 nan 0.000 0.442 16 Q N -0.030 119.806 119.800 0.061 0.000 2.123 16 Q HA -0.137 4.201 4.340 -0.004 0.000 0.199 16 Q C 1.863 177.923 176.000 0.100 0.000 0.966 16 Q CA 1.078 56.922 55.803 0.067 0.000 0.845 16 Q CB -0.017 28.748 28.738 0.044 0.000 0.907 16 Q HN 0.264 nan 8.270 nan 0.000 0.439 17 F N -0.069 119.853 119.950 -0.047 0.000 2.113 17 F HA -0.204 4.320 4.527 -0.006 0.000 0.297 17 F C 1.930 177.709 175.800 -0.036 0.000 1.103 17 F CA 1.183 59.142 58.000 -0.068 0.000 1.248 17 F CB -0.250 38.651 39.000 -0.166 0.000 0.999 17 F HN -0.128 nan 8.300 nan 0.000 0.475 18 V N 0.574 120.588 119.914 0.168 0.000 2.282 18 V HA -0.349 3.768 4.120 -0.004 0.000 0.249 18 V C 2.523 178.724 176.094 0.179 0.000 1.057 18 V CA 2.245 64.629 62.300 0.141 0.000 1.032 18 V CB -0.760 31.227 31.823 0.273 0.000 0.645 18 V HN 0.421 nan 8.190 nan 0.000 0.447 19 Q N -0.430 119.460 119.800 0.149 0.000 2.030 19 Q HA -0.260 4.078 4.340 -0.004 0.000 0.204 19 Q C 2.355 178.398 176.000 0.071 0.000 0.986 19 Q CA 2.314 58.197 55.803 0.135 0.000 0.843 19 Q CB -0.592 28.204 28.738 0.096 0.000 0.904 19 Q HN 0.845 nan 8.270 nan 0.000 0.420 20 H N -0.646 118.363 119.070 -0.102 0.000 2.353 20 H HA -0.185 4.369 4.556 -0.005 0.000 0.300 20 H C 1.897 177.077 175.328 -0.248 0.000 1.090 20 H CA 1.767 57.705 56.048 -0.184 0.000 1.327 20 H CB -0.502 29.097 29.762 -0.271 0.000 1.383 20 H HN 0.311 nan 8.280 nan 0.000 0.508 21 Y N 0.866 120.889 120.300 -0.460 0.000 2.070 21 Y HA -0.315 4.232 4.550 -0.005 0.000 0.280 21 Y C 2.167 177.775 175.900 -0.487 0.000 1.148 21 Y CA 2.337 60.081 58.100 -0.594 0.000 1.125 21 Y CB -0.780 37.221 38.460 -0.765 0.000 0.975 21 Y HN 0.126 nan 8.280 nan 0.000 0.492 22 Y N 0.304 120.608 120.300 0.006 0.000 2.439 22 Y HA -0.190 4.359 4.550 -0.002 0.000 0.292 22 Y C 2.714 178.572 175.900 -0.070 0.000 1.130 22 Y CA 1.516 59.531 58.100 -0.141 0.000 1.254 22 Y CB -0.736 37.601 38.460 -0.204 0.000 1.000 22 Y HN 0.324 nan 8.280 nan 0.000 0.554 23 Q N -0.250 119.552 119.800 0.003 0.000 2.083 23 Q HA -0.147 4.190 4.340 -0.004 0.000 0.198 23 Q C 1.740 177.671 176.000 -0.115 0.000 0.969 23 Q CA 1.944 57.732 55.803 -0.025 0.000 0.838 23 Q CB -0.104 28.596 28.738 -0.064 0.000 0.900 23 Q HN 0.350 nan 8.270 nan 0.000 0.436 24 T N 0.658 115.022 114.554 -0.317 0.000 2.821 24 T HA -0.115 4.233 4.350 -0.004 0.000 0.267 24 T C 1.246 175.790 174.700 -0.260 0.000 1.046 24 T CA 1.031 62.907 62.100 -0.373 0.000 1.139 24 T CB -0.360 68.132 68.868 -0.627 0.000 0.871 24 T HN 0.265 nan 8.240 nan 0.000 0.454 25 F N 2.082 121.793 119.950 -0.398 0.000 2.126 25 F HA -0.106 4.420 4.527 -0.003 0.000 0.299 25 F C 2.424 178.217 175.800 -0.011 0.000 1.096 25 F CA 1.304 59.146 58.000 -0.263 0.000 1.255 25 F CB -0.375 38.484 39.000 -0.235 0.000 0.997 25 F HN 0.207 nan 8.300 nan 0.000 0.479 26 Q N -1.645 118.346 119.800 0.318 0.000 2.311 26 Q HA -0.059 4.278 4.340 -0.004 0.000 0.203 26 Q C 1.762 177.828 176.000 0.109 0.000 0.954 26 Q CA 1.669 57.617 55.803 0.242 0.000 0.885 26 Q CB -0.078 28.793 28.738 0.221 0.000 0.963 26 Q HN 0.518 nan 8.270 nan 0.000 0.471 27 T N -3.798 110.777 114.554 0.035 0.000 2.959 27 T HA 0.130 4.478 4.350 -0.004 0.000 0.254 27 T C 0.428 175.102 174.700 -0.044 0.000 1.003 27 T CA -0.003 62.093 62.100 -0.006 0.000 0.950 27 T CB 0.361 69.216 68.868 -0.022 0.000 1.090 27 T HN 0.010 nan 8.240 nan 0.000 0.503 28 N N 0.564 119.209 118.700 -0.091 0.000 2.805 28 N HA 0.285 5.023 4.740 -0.004 0.000 0.216 28 N C 0.636 176.022 175.510 -0.207 0.000 1.447 28 N CA -0.415 52.562 53.050 -0.122 0.000 0.785 28 N CB 0.479 38.898 38.487 -0.112 0.000 1.458 28 N HN 0.105 nan 8.380 nan 0.000 0.547 29 R N 0.334 120.693 120.500 -0.234 0.000 2.119 29 R HA -0.147 4.190 4.340 -0.004 0.000 0.246 29 R C -0.964 175.098 176.300 -0.398 0.000 1.146 29 R CA 1.898 57.745 56.100 -0.421 0.000 0.962 29 R CB -1.062 29.009 30.300 -0.383 0.000 0.863 29 R HN 0.393 nan 8.270 nan 0.000 0.442 30 P HA -0.185 nan 4.420 nan 0.000 0.216 30 P C 0.877 178.076 177.300 -0.169 0.000 1.150 30 P CA 1.846 64.838 63.100 -0.180 0.000 0.843 30 P CB -0.033 31.594 31.700 -0.121 0.000 0.787 31 A N -1.031 121.678 122.820 -0.184 0.000 2.121 31 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 31 A C 2.066 179.549 177.584 -0.167 0.000 1.154 31 A CA 0.969 52.919 52.037 -0.145 0.000 0.679 31 A CB -1.524 17.393 19.000 -0.139 0.000 0.795 31 A HN 0.153 nan 8.150 nan 0.000 0.458 32 L N -0.837 120.197 121.223 -0.316 0.000 2.131 32 L HA -0.152 4.185 4.340 -0.004 0.000 0.210 32 L C 2.715 179.601 176.870 0.026 0.000 1.092 32 L CA 0.973 55.603 54.840 -0.351 0.000 0.759 32 L CB -0.668 40.840 42.059 -0.918 0.000 0.903 32 L HN 0.500 nan 8.230 nan 0.000 0.435 33 G N -0.344 108.482 108.800 0.043 0.000 2.448 33 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.219 33 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.219 33 G C 1.465 176.496 174.900 0.218 0.000 1.127 33 G CA 0.638 45.858 45.100 0.200 0.000 0.766 33 G HN 0.504 nan 8.290 nan 0.000 0.552 34 G N 0.167 109.034 108.800 0.112 0.000 2.848 34 G HA2 0.151 4.108 3.960 -0.004 0.000 0.208 34 G HA3 0.151 4.108 3.960 -0.004 0.000 0.208 34 G C 1.380 176.343 174.900 0.104 0.000 1.152 34 G CA 0.000 45.157 45.100 0.093 0.000 0.789 34 G HN 0.446 nan 8.290 nan 0.000 0.531 35 L N -1.239 120.057 121.223 0.123 0.000 2.554 35 L HA 0.346 4.684 4.340 -0.004 0.000 0.225 35 L C 0.228 177.047 176.870 -0.085 0.000 1.104 35 L CA -0.229 54.621 54.840 0.016 0.000 0.866 35 L CB 0.057 42.086 42.059 -0.051 0.000 1.047 35 L HN 0.100 nan 8.230 nan 0.000 0.468 36 Y N -0.356 120.058 120.300 0.190 0.000 2.534 36 Y HA 0.665 5.212 4.550 -0.004 0.000 0.329 36 Y C 0.853 176.827 175.900 0.123 0.000 1.154 36 Y CA -0.825 57.378 58.100 0.172 0.000 1.192 36 Y CB 1.248 39.809 38.460 0.169 0.000 1.275 36 Y HN -0.179 nan 8.280 nan 0.000 0.491 37 G N 0.156 109.123 108.800 0.278 0.000 2.667 37 G HA2 0.379 4.336 3.960 -0.004 0.000 0.310 37 G HA3 0.379 4.336 3.960 -0.004 0.000 0.310 37 G C -2.141 172.843 174.900 0.141 0.000 1.259 37 G CA -1.726 43.488 45.100 0.189 0.000 1.019 37 G HN 0.382 nan 8.290 nan 0.000 0.496 38 P HA -0.101 nan 4.420 nan 0.000 0.222 38 P C 0.815 178.151 177.300 0.061 0.000 1.147 38 P CA 1.232 64.379 63.100 0.079 0.000 0.790 38 P CB 0.442 32.188 31.700 0.075 0.000 0.780 39 Q N -0.861 118.985 119.800 0.077 0.000 2.247 39 Q HA 0.169 4.507 4.340 -0.004 0.000 0.211 39 Q C 0.475 176.308 176.000 -0.279 0.000 0.861 39 Q CA -0.184 55.630 55.803 0.020 0.000 0.949 39 Q CB 0.421 29.290 28.738 0.218 0.000 1.115 39 Q HN 0.148 nan 8.270 nan 0.000 0.507 40 S N 0.986 116.544 115.700 -0.236 0.000 2.589 40 S HA 0.283 4.750 4.470 -0.004 0.000 0.265 40 S C -0.023 174.452 174.600 -0.207 0.000 1.342 40 S CA 0.352 58.346 58.200 -0.344 0.000 1.005 40 S CB 0.464 63.730 63.200 0.111 0.000 0.909 40 S HN 0.184 nan 8.310 nan 0.000 0.555 41 M N 1.940 121.450 119.600 -0.151 0.000 2.386 41 M HA 0.500 4.977 4.480 -0.004 0.000 0.293 41 M C -1.499 174.851 176.300 0.084 0.000 1.120 41 M CA -0.558 54.719 55.300 -0.038 0.000 0.909 41 M CB 2.014 34.576 32.600 -0.064 0.000 1.661 41 M HN 0.466 nan 8.290 nan 0.000 0.452 42 L N 1.835 123.123 121.223 0.108 0.000 2.381 42 L HA 0.716 5.053 4.340 -0.004 0.000 0.274 42 L C -1.129 175.910 176.870 0.282 0.000 0.988 42 L CA 0.280 55.239 54.840 0.198 0.000 0.824 42 L CB 2.223 44.316 42.059 0.057 0.000 1.263 42 L HN 0.679 nan 8.230 nan 0.000 0.410 43 T N 5.262 119.985 114.554 0.282 0.000 2.788 43 T HA 0.261 4.609 4.350 -0.004 0.000 0.296 43 T C -1.272 173.669 174.700 0.402 0.000 1.009 43 T CA 0.006 62.265 62.100 0.265 0.000 0.949 43 T CB 0.370 69.325 68.868 0.144 0.000 0.946 43 T HN 0.573 nan 8.240 nan 0.000 0.453 44 W N 4.273 125.754 121.300 0.301 0.000 2.296 44 W HA 0.222 4.880 4.660 -0.004 0.000 0.316 44 W C -0.366 176.346 176.519 0.323 0.000 1.022 44 W CA -0.573 56.987 57.345 0.357 0.000 1.324 44 W CB 0.357 29.978 29.460 0.267 0.000 1.227 44 W HN 0.679 nan 8.180 nan 0.000 0.409 45 E N 5.282 125.515 120.200 0.055 0.000 2.240 45 E HA -0.259 4.089 4.350 -0.004 0.000 0.194 45 E C 0.297 176.965 176.600 0.114 0.000 1.385 45 E CA 1.808 58.238 56.400 0.050 0.000 0.686 45 E CB -0.946 28.799 29.700 0.076 0.000 1.125 45 E HN 0.739 nan 8.360 nan 0.000 0.359 46 D N -3.077 117.373 120.400 0.083 0.000 2.495 46 D HA -0.152 4.485 4.640 -0.004 0.000 0.175 46 D C 0.136 176.462 176.300 0.043 0.000 1.040 46 D CA 1.906 55.940 54.000 0.056 0.000 1.049 46 D CB -1.175 39.650 40.800 0.041 0.000 1.105 46 D HN 0.371 nan 8.370 nan 0.000 0.457 47 T N 1.380 115.983 114.554 0.081 0.000 2.767 47 T HA 0.396 4.744 4.350 -0.004 0.000 0.288 47 T C 0.162 174.771 174.700 -0.153 0.000 0.963 47 T CA -0.342 61.723 62.100 -0.059 0.000 1.019 47 T CB 2.513 71.345 68.868 -0.059 0.000 0.923 47 T HN 0.079 nan 8.240 nan 0.000 0.468 48 Q N 2.100 121.719 119.800 -0.301 0.000 2.230 48 Q HA 0.553 4.890 4.340 -0.004 0.000 0.253 48 Q C -1.530 174.118 176.000 -0.586 0.000 0.919 48 Q CA -0.627 55.024 55.803 -0.254 0.000 0.908 48 Q CB 0.710 29.377 28.738 -0.118 0.000 1.245 48 Q HN 0.560 nan 8.270 nan 0.000 0.437 49 F N 1.908 121.834 119.950 -0.040 0.000 2.507 49 F HA 0.324 4.848 4.527 -0.005 0.000 0.328 49 F C -0.438 175.307 175.800 -0.091 0.000 1.136 49 F CA -0.683 57.265 58.000 -0.086 0.000 0.930 49 F CB 1.926 40.833 39.000 -0.155 0.000 1.166 49 F HN 0.387 nan 8.300 nan 0.000 0.436 50 Q N 2.225 122.053 119.800 0.046 0.000 2.290 50 Q HA 0.680 5.018 4.340 -0.004 0.000 0.259 50 Q C 0.066 176.070 176.000 0.005 0.000 0.941 50 Q CA -0.863 54.943 55.803 0.004 0.000 0.912 50 Q CB 2.158 30.888 28.738 -0.014 0.000 1.244 50 Q HN 0.975 nan 8.270 nan 0.000 0.441 51 G N 1.403 110.194 108.800 -0.014 0.000 2.712 51 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.686 51 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.686 51 G C 0.091 174.984 174.900 -0.011 0.000 1.181 51 G CA -0.292 44.807 45.100 -0.002 0.000 0.762 51 G HN 0.709 nan 8.290 nan 0.000 0.641 52 Q N 0.516 120.329 119.800 0.022 0.000 2.096 52 Q HA -0.121 4.217 4.340 -0.004 0.000 0.204 52 Q C 2.989 178.979 176.000 -0.016 0.000 0.982 52 Q CA 2.893 58.715 55.803 0.032 0.000 0.850 52 Q CB -0.235 28.558 28.738 0.090 0.000 0.901 52 Q HN 1.345 nan 8.270 nan 0.000 0.422 53 A N 0.894 123.708 122.820 -0.011 0.000 1.858 53 A HA -0.256 4.062 4.320 -0.004 0.000 0.216 53 A C 1.698 179.245 177.584 -0.061 0.000 1.190 53 A CA 1.907 53.928 52.037 -0.027 0.000 0.617 53 A CB -0.949 18.044 19.000 -0.012 0.000 0.827 53 A HN 0.584 nan 8.150 nan 0.000 0.443 54 N N -0.399 118.275 118.700 -0.042 0.000 2.149 54 N HA -0.107 4.631 4.740 -0.004 0.000 0.188 54 N C 1.624 177.021 175.510 -0.187 0.000 1.019 54 N CA 1.428 54.459 53.050 -0.032 0.000 0.857 54 N CB -0.311 38.229 38.487 0.088 0.000 0.997 54 N HN 0.537 nan 8.380 nan 0.000 0.426 55 I N 0.137 120.569 120.570 -0.230 0.000 2.252 55 I HA -0.214 3.953 4.170 -0.004 0.000 0.245 55 I C 2.014 177.859 176.117 -0.453 0.000 1.102 55 I CA 0.759 61.776 61.300 -0.471 0.000 1.385 55 I CB -0.206 37.475 38.000 -0.531 0.000 1.064 55 I HN 0.003 nan 8.210 nan 0.000 0.414 56 V N 1.271 121.057 119.914 -0.213 0.000 2.295 56 V HA -0.284 3.833 4.120 -0.004 0.000 0.246 56 V C 2.164 178.147 176.094 -0.185 0.000 1.049 56 V CA 1.930 64.168 62.300 -0.104 0.000 1.024 56 V CB -0.791 31.001 31.823 -0.053 0.000 0.648 56 V HN 0.458 nan 8.190 nan 0.000 0.447 57 N N 0.117 118.684 118.700 -0.221 0.000 2.223 57 N HA -0.172 4.566 4.740 -0.004 0.000 0.185 57 N C 1.819 177.105 175.510 -0.372 0.000 1.016 57 N CA 1.289 54.200 53.050 -0.232 0.000 0.863 57 N CB -0.309 38.078 38.487 -0.167 0.000 0.983 57 N HN 0.397 nan 8.380 nan 0.000 0.429 58 K N 0.662 120.688 120.400 -0.624 0.000 2.025 58 K HA 0.005 4.322 4.320 -0.004 0.000 0.207 58 K C 1.725 177.845 176.600 -0.801 0.000 1.049 58 K CA 1.057 56.780 56.287 -0.941 0.000 0.933 58 K CB -0.613 30.854 32.500 -1.722 0.000 0.714 58 K HN -0.040 nan 8.250 nan 0.000 0.438 59 F N 1.555 121.121 119.950 -0.639 0.000 2.102 59 F HA -0.126 4.398 4.527 -0.004 0.000 0.298 59 F C 1.954 177.442 175.800 -0.521 0.000 1.105 59 F CA 1.344 58.965 58.000 -0.631 0.000 1.239 59 F CB -0.797 37.862 39.000 -0.567 0.000 0.991 59 F HN 0.164 nan 8.300 nan 0.000 0.474 60 N N -0.731 117.843 118.700 -0.210 0.000 2.453 60 N HA -0.126 4.611 4.740 -0.004 0.000 0.183 60 N C 2.033 177.399 175.510 -0.241 0.000 1.041 60 N CA 1.057 53.984 53.050 -0.204 0.000 0.900 60 N CB -0.345 38.049 38.487 -0.155 0.000 0.961 60 N HN 0.185 nan 8.380 nan 0.000 0.443 61 S N 0.233 115.750 115.700 -0.305 0.000 2.446 61 S HA 0.168 4.635 4.470 -0.004 0.000 0.225 61 S C 1.903 176.291 174.600 -0.353 0.000 1.016 61 S CA -0.048 57.980 58.200 -0.288 0.000 0.943 61 S CB 0.013 63.038 63.200 -0.291 0.000 0.786 61 S HN 0.184 nan 8.310 nan 0.000 0.508 62 L N 1.457 122.363 121.223 -0.528 0.000 2.081 62 L HA -0.129 4.208 4.340 -0.004 0.000 0.212 62 L C 1.256 177.708 176.870 -0.696 0.000 1.080 62 L CA 1.244 55.603 54.840 -0.801 0.000 0.754 62 L CB -0.856 40.409 42.059 -1.324 0.000 0.893 62 L HN 0.432 nan 8.230 nan 0.000 0.433 63 N N -1.089 117.335 118.700 -0.461 0.000 2.740 63 N HA -0.231 4.506 4.740 -0.004 0.000 0.248 63 N C -0.706 174.757 175.510 -0.079 0.000 1.062 63 N CA 0.219 53.138 53.050 -0.220 0.000 0.704 63 N CB -1.138 37.267 38.487 -0.136 0.000 0.968 63 N HN 0.053 nan 8.380 nan 0.000 0.547 64 F N 0.108 120.064 119.950 0.010 0.000 2.443 64 F HA 0.239 4.764 4.527 -0.003 0.000 0.353 64 F C 1.844 177.653 175.800 0.015 0.000 1.101 64 F CA -0.445 57.572 58.000 0.029 0.000 1.226 64 F CB 0.993 40.032 39.000 0.066 0.000 1.140 64 F HN 0.114 nan 8.300 nan 0.000 0.557 65 Q N 1.254 121.182 119.800 0.214 0.000 2.269 65 Q HA 0.097 4.434 4.340 -0.004 0.000 0.201 65 Q C 0.195 176.251 176.000 0.093 0.000 0.946 65 Q CA 0.980 56.850 55.803 0.110 0.000 0.877 65 Q CB 0.284 29.066 28.738 0.073 0.000 0.963 65 Q HN 0.610 nan 8.270 nan 0.000 0.472 66 R N -1.135 119.418 120.500 0.090 0.000 2.594 66 R HA 0.557 4.895 4.340 -0.004 0.000 0.265 66 R C -2.158 174.116 176.300 -0.043 0.000 1.070 66 R CA -0.449 55.672 56.100 0.035 0.000 0.909 66 R CB 1.678 31.978 30.300 0.000 0.000 1.243 66 R HN -0.050 nan 8.270 nan 0.000 0.455 67 V N 4.350 124.232 119.914 -0.054 0.000 2.655 67 V HA 0.432 4.549 4.120 -0.004 0.000 0.301 67 V C -1.611 174.364 176.094 -0.199 0.000 1.082 67 V CA -0.472 61.684 62.300 -0.240 0.000 0.899 67 V CB 2.081 33.772 31.823 -0.220 0.000 1.014 67 V HN 0.713 nan 8.190 nan 0.000 0.429 68 Q N 5.612 125.223 119.800 -0.315 0.000 2.333 68 Q HA 0.552 4.890 4.340 -0.004 0.000 0.267 68 Q C -1.467 174.345 176.000 -0.313 0.000 1.012 68 Q CA -0.167 55.526 55.803 -0.183 0.000 0.824 68 Q CB 2.511 31.190 28.738 -0.097 0.000 1.290 68 Q HN 0.695 nan 8.270 nan 0.000 0.449 69 F N 1.105 121.029 119.950 -0.043 0.000 2.480 69 F HA 0.359 4.883 4.527 -0.006 0.000 0.329 69 F C 0.581 176.377 175.800 -0.006 0.000 1.091 69 F CA -0.623 57.349 58.000 -0.047 0.000 0.972 69 F CB 1.774 40.710 39.000 -0.107 0.000 1.150 69 F HN 0.194 nan 8.300 nan 0.000 0.467 70 E N 3.931 124.267 120.200 0.227 0.000 2.325 70 E HA 0.287 4.635 4.350 -0.004 0.000 0.248 70 E C -0.891 175.774 176.600 0.109 0.000 0.912 70 E CA -0.489 55.985 56.400 0.123 0.000 0.782 70 E CB 1.791 31.531 29.700 0.066 0.000 1.264 70 E HN 0.294 nan 8.360 nan 0.000 0.417 71 I N 2.745 123.348 120.570 0.056 0.000 2.416 71 I HA 0.057 4.225 4.170 -0.004 0.000 0.288 71 I C 1.742 177.840 176.117 -0.032 0.000 1.051 71 I CA 0.218 61.512 61.300 -0.010 0.000 1.375 71 I CB 0.620 38.613 38.000 -0.011 0.000 1.407 71 I HN 0.412 nan 8.210 nan 0.000 0.516 72 T N 3.016 117.516 114.554 -0.090 0.000 2.971 72 T HA 0.262 4.609 4.350 -0.004 0.000 0.252 72 T C 0.720 175.365 174.700 -0.092 0.000 1.022 72 T CA -0.174 61.876 62.100 -0.083 0.000 0.980 72 T CB 0.439 69.247 68.868 -0.100 0.000 1.044 72 T HN 0.434 nan 8.240 nan 0.000 0.501 73 R N 0.276 120.703 120.500 -0.123 0.000 2.566 73 R HA 0.663 5.000 4.340 -0.004 0.000 0.271 73 R C -2.464 173.778 176.300 -0.097 0.000 1.071 73 R CA -0.496 55.534 56.100 -0.117 0.000 0.915 73 R CB 2.126 32.322 30.300 -0.173 0.000 1.228 73 R HN 0.101 nan 8.270 nan 0.000 0.449 74 V N 3.973 123.868 119.914 -0.033 0.000 2.668 74 V HA 0.507 4.625 4.120 -0.004 0.000 0.304 74 V C -1.246 174.880 176.094 0.054 0.000 1.071 74 V CA -0.796 61.525 62.300 0.035 0.000 0.894 74 V CB 2.219 34.098 31.823 0.093 0.000 1.008 74 V HN 0.766 nan 8.190 nan 0.000 0.425 75 D N 2.931 123.392 120.400 0.102 0.000 2.787 75 D HA 0.592 5.229 4.640 -0.004 0.000 0.246 75 D C -1.054 175.375 176.300 0.214 0.000 1.150 75 D CA -0.070 54.017 54.000 0.145 0.000 0.864 75 D CB 2.337 43.222 40.800 0.141 0.000 1.481 75 D HN 0.527 nan 8.370 nan 0.000 0.509 76 C N 1.194 120.631 119.300 0.229 0.000 2.667 76 C HA 0.627 5.084 4.460 -0.004 0.000 0.323 76 C C -0.213 174.960 174.990 0.304 0.000 1.214 76 C CA -0.623 58.565 59.018 0.283 0.000 1.721 76 C CB 2.113 30.047 27.740 0.322 0.000 2.275 76 C HN 0.527 nan 8.230 nan 0.000 0.491 77 Q N 1.356 121.227 119.800 0.118 0.000 2.340 77 Q HA 0.417 4.754 4.340 -0.004 0.000 0.276 77 Q C -2.815 172.945 176.000 -0.401 0.000 1.048 77 Q CA -1.401 54.226 55.803 -0.293 0.000 0.832 77 Q CB 3.144 31.779 28.738 -0.172 0.000 1.373 77 Q HN 0.479 nan 8.270 nan 0.000 0.409 78 P HA -0.009 nan 4.420 nan 0.000 0.276 78 P C -0.503 176.678 177.300 -0.198 0.000 1.235 78 P CA 0.056 62.919 63.100 -0.396 0.000 0.772 78 P CB 1.114 32.534 31.700 -0.467 0.000 0.871 79 S N 3.966 119.614 115.700 -0.087 0.000 2.645 79 S HA 0.351 4.818 4.470 -0.004 0.000 0.266 79 S C -1.546 173.024 174.600 -0.049 0.000 1.258 79 S CA -1.173 56.992 58.200 -0.058 0.000 0.990 79 S CB 0.169 63.355 63.200 -0.023 0.000 0.967 79 S HN 0.372 nan 8.310 nan 0.000 0.556 80 P HA 0.122 nan 4.420 nan 0.000 0.249 80 P C -0.403 176.881 177.300 -0.026 0.000 1.229 80 P CA 0.379 63.456 63.100 -0.037 0.000 0.788 80 P CB -0.671 31.006 31.700 -0.039 0.000 1.072 81 N N 0.696 119.385 118.700 -0.019 0.000 2.389 81 N HA 0.111 4.848 4.740 -0.004 0.000 0.260 81 N C 0.190 175.717 175.510 0.029 0.000 1.191 81 N CA -0.269 52.773 53.050 -0.013 0.000 0.885 81 N CB -0.407 38.054 38.487 -0.043 0.000 1.162 81 N HN -0.017 nan 8.380 nan 0.000 0.512 82 N N -0.214 118.512 118.700 0.043 0.000 2.714 82 N HA -0.163 4.574 4.740 -0.004 0.000 0.250 82 N C 0.022 175.642 175.510 0.183 0.000 1.117 82 N CA 0.487 53.594 53.050 0.095 0.000 0.719 82 N CB -0.593 37.945 38.487 0.084 0.000 1.081 82 N HN 0.498 nan 8.380 nan 0.000 0.557 83 G N -0.996 107.880 108.800 0.127 0.000 3.122 83 G HA2 0.631 4.588 3.960 -0.004 0.000 0.180 83 G HA3 0.631 4.588 3.960 -0.004 0.000 0.180 83 G C -1.207 173.693 174.900 -0.000 0.000 1.279 83 G CA 0.216 45.394 45.100 0.130 0.000 0.987 83 G HN 0.232 nan 8.290 nan 0.000 0.589 84 S N -0.983 114.679 115.700 -0.063 0.000 2.546 84 S HA 0.522 4.989 4.470 -0.004 0.000 0.272 84 S C -1.267 173.326 174.600 -0.012 0.000 1.140 84 S CA -0.668 57.509 58.200 -0.038 0.000 0.920 84 S CB 1.084 64.227 63.200 -0.096 0.000 1.083 84 S HN 0.359 nan 8.310 nan 0.000 0.476 85 I N 4.866 125.451 120.570 0.024 0.000 2.304 85 I HA 0.374 4.542 4.170 -0.004 0.000 0.291 85 I C -0.397 175.791 176.117 0.118 0.000 1.018 85 I CA -0.496 60.836 61.300 0.053 0.000 1.260 85 I CB 0.973 38.980 38.000 0.011 0.000 1.390 85 I HN 0.355 nan 8.210 nan 0.000 0.475 86 V N 7.424 127.450 119.914 0.186 0.000 2.384 86 V HA 0.367 4.484 4.120 -0.004 0.000 0.287 86 V C -0.462 175.874 176.094 0.402 0.000 1.020 86 V CA -0.709 61.762 62.300 0.284 0.000 0.850 86 V CB 2.122 34.118 31.823 0.288 0.000 0.987 86 V HN 0.416 nan 8.190 nan 0.000 0.436 87 F N 6.118 126.163 119.950 0.159 0.000 2.375 87 F HA 0.752 5.278 4.527 -0.001 0.000 0.361 87 F C -0.399 175.474 175.800 0.121 0.000 1.117 87 F CA -1.236 56.830 58.000 0.109 0.000 1.037 87 F CB 1.444 40.477 39.000 0.054 0.000 1.192 87 F HN 0.261 nan 8.300 nan 0.000 0.452 88 V N 4.407 124.465 119.914 0.241 0.000 2.715 88 V HA 0.739 4.857 4.120 -0.004 0.000 0.310 88 V C -0.193 175.744 176.094 -0.262 0.000 1.054 88 V CA -0.635 61.699 62.300 0.055 0.000 0.928 88 V CB 1.969 34.040 31.823 0.413 0.000 1.007 88 V HN 0.783 nan 8.190 nan 0.000 0.437 89 T N 1.425 115.720 114.554 -0.432 0.000 2.923 89 T HA 0.827 5.174 4.350 -0.004 0.000 0.311 89 T C -0.281 173.983 174.700 -0.727 0.000 1.183 89 T CA 0.426 62.099 62.100 -0.711 0.000 1.020 89 T CB 1.714 70.240 68.868 -0.570 0.000 1.165 89 T HN 1.360 nan 8.240 nan 0.000 0.482 90 G N 2.401 110.593 108.800 -1.014 0.000 2.364 90 G HA2 0.500 4.457 3.960 -0.004 0.000 0.286 90 G HA3 0.500 4.457 3.960 -0.004 0.000 0.286 90 G C -2.160 172.596 174.900 -0.239 0.000 1.241 90 G CA -0.636 44.169 45.100 -0.491 0.000 0.887 90 G HN 0.698 nan 8.290 nan 0.000 0.484 91 D N -1.147 119.323 120.400 0.117 0.000 2.457 91 D HA 0.620 5.257 4.640 -0.004 0.000 0.240 91 D C -0.942 175.511 176.300 0.255 0.000 1.041 91 D CA -0.290 53.814 54.000 0.173 0.000 0.861 91 D CB 2.957 43.786 40.800 0.048 0.000 1.394 91 D HN 0.449 nan 8.370 nan 0.000 0.473 92 V N 1.519 121.492 119.914 0.098 0.000 2.808 92 V HA 0.553 4.671 4.120 -0.004 0.000 0.308 92 V C -1.583 174.367 176.094 -0.240 0.000 1.099 92 V CA -0.610 61.541 62.300 -0.249 0.000 0.920 92 V CB 1.786 33.288 31.823 -0.536 0.000 1.014 92 V HN 0.502 nan 8.190 nan 0.000 0.425 93 R N 6.305 126.616 120.500 -0.316 0.000 2.393 93 R HA 0.631 4.968 4.340 -0.004 0.000 0.315 93 R C -1.111 174.999 176.300 -0.317 0.000 0.952 93 R CA -0.561 55.401 56.100 -0.231 0.000 0.842 93 R CB 2.017 32.228 30.300 -0.149 0.000 1.163 93 R HN 0.643 nan 8.270 nan 0.000 0.450 94 I N 3.197 123.589 120.570 -0.296 0.000 2.336 94 I HA 0.101 4.268 4.170 -0.004 0.000 0.292 94 I C -0.193 175.816 176.117 -0.180 0.000 0.991 94 I CA -0.425 60.650 61.300 -0.375 0.000 1.227 94 I CB 1.519 39.233 38.000 -0.477 0.000 1.366 94 I HN 0.608 nan 8.210 nan 0.000 0.466 95 D N 4.496 124.819 120.400 -0.129 0.000 2.737 95 D HA -0.221 4.417 4.640 -0.004 0.000 0.233 95 D C -0.045 176.232 176.300 -0.038 0.000 1.155 95 D CA 1.161 55.139 54.000 -0.035 0.000 0.667 95 D CB -0.968 39.844 40.800 0.020 0.000 1.060 95 D HN 0.740 nan 8.370 nan 0.000 0.427 96 D N -2.756 117.606 120.400 -0.062 0.000 2.945 96 D HA -0.157 4.481 4.640 -0.004 0.000 0.225 96 D C 1.049 177.325 176.300 -0.041 0.000 1.158 96 D CA 1.492 55.462 54.000 -0.048 0.000 0.805 96 D CB -1.242 39.541 40.800 -0.027 0.000 1.098 96 D HN 0.576 nan 8.370 nan 0.000 0.426 97 G N 0.082 108.851 108.800 -0.052 0.000 2.508 97 G HA2 0.374 4.331 3.960 -0.004 0.000 0.278 97 G HA3 0.374 4.331 3.960 -0.004 0.000 0.278 97 G C 0.369 175.245 174.900 -0.039 0.000 1.389 97 G CA -0.256 44.822 45.100 -0.036 0.000 1.050 97 G HN 0.274 nan 8.290 nan 0.000 0.522 98 Q N 0.229 120.012 119.800 -0.027 0.000 2.364 98 Q HA 0.290 4.627 4.340 -0.004 0.000 0.267 98 Q C -2.365 173.614 176.000 -0.034 0.000 0.999 98 Q CA -1.376 54.413 55.803 -0.025 0.000 0.886 98 Q CB 0.890 29.619 28.738 -0.013 0.000 1.243 98 Q HN 0.213 nan 8.270 nan 0.000 0.415 99 P HA 0.044 nan 4.420 nan 0.000 0.271 99 P C -0.930 176.360 177.300 -0.016 0.000 1.233 99 P CA 0.328 63.409 63.100 -0.033 0.000 0.764 99 P CB 0.493 32.177 31.700 -0.025 0.000 0.825 100 L N 3.603 124.822 121.223 -0.008 0.000 2.352 100 L HA 0.504 4.841 4.340 -0.004 0.000 0.269 100 L C 0.910 177.813 176.870 0.055 0.000 1.034 100 L CA -1.188 53.663 54.840 0.018 0.000 0.806 100 L CB 1.039 43.114 42.059 0.026 0.000 1.244 100 L HN 0.145 nan 8.230 nan 0.000 0.447 101 K N 2.057 122.473 120.400 0.028 0.000 2.143 101 K HA 0.569 4.887 4.320 -0.004 0.000 0.272 101 K C -0.772 175.847 176.600 0.032 0.000 1.001 101 K CA -0.235 56.048 56.287 -0.007 0.000 0.915 101 K CB 1.757 34.215 32.500 -0.069 0.000 1.047 101 K HN 0.476 nan 8.250 nan 0.000 0.458 102 F N -2.041 117.838 119.950 -0.118 0.000 2.626 102 F HA 0.661 5.186 4.527 -0.002 0.000 0.311 102 F C -0.862 174.815 175.800 -0.205 0.000 1.088 102 F CA -0.775 57.085 58.000 -0.234 0.000 0.949 102 F CB 1.768 40.650 39.000 -0.197 0.000 1.322 102 F HN 0.242 nan 8.300 nan 0.000 0.461 103 S N 1.225 116.765 115.700 -0.268 0.000 2.541 103 S HA 0.592 5.059 4.470 -0.004 0.000 0.280 103 S C -1.699 172.930 174.600 0.049 0.000 1.112 103 S CA -0.714 57.355 58.200 -0.218 0.000 0.925 103 S CB 1.995 65.128 63.200 -0.111 0.000 1.067 103 S HN 0.832 nan 8.310 nan 0.000 0.479 104 Q N 1.616 121.538 119.800 0.203 0.000 2.345 104 Q HA 0.700 5.038 4.340 -0.004 0.000 0.275 104 Q C -2.045 173.998 176.000 0.072 0.000 1.063 104 Q CA -0.624 55.282 55.803 0.172 0.000 0.819 104 Q CB 1.752 30.726 28.738 0.394 0.000 1.356 104 Q HN 0.501 nan 8.270 nan 0.000 0.418 105 V N 3.647 123.481 119.914 -0.133 0.000 2.495 105 V HA 0.602 4.720 4.120 -0.004 0.000 0.298 105 V C -1.087 174.823 176.094 -0.305 0.000 1.031 105 V CA -0.511 61.732 62.300 -0.095 0.000 0.871 105 V CB 1.203 32.986 31.823 -0.066 0.000 0.988 105 V HN 0.619 nan 8.190 nan 0.000 0.432 106 F N 2.586 122.613 119.950 0.128 0.000 2.540 106 F HA 0.524 5.047 4.527 -0.006 0.000 0.317 106 F C 0.117 175.932 175.800 0.025 0.000 1.104 106 F CA -0.768 57.271 58.000 0.066 0.000 0.913 106 F CB 1.893 40.886 39.000 -0.011 0.000 1.170 106 F HN 0.462 nan 8.300 nan 0.000 0.450 107 N N 4.018 122.859 118.700 0.234 0.000 2.558 107 N HA 0.408 5.145 4.740 -0.004 0.000 0.242 107 N C -1.647 173.932 175.510 0.115 0.000 0.979 107 N CA -0.279 52.863 53.050 0.153 0.000 0.931 107 N CB 0.542 39.142 38.487 0.188 0.000 1.122 107 N HN 0.581 nan 8.380 nan 0.000 0.508 108 L N 3.346 124.562 121.223 -0.012 0.000 2.276 108 L HA 0.497 4.834 4.340 -0.004 0.000 0.286 108 L C 0.306 177.224 176.870 0.080 0.000 1.061 108 L CA -0.294 54.487 54.840 -0.098 0.000 0.807 108 L CB 0.971 42.783 42.059 -0.412 0.000 1.177 108 L HN 0.334 nan 8.230 nan 0.000 0.429 109 M N 4.012 123.714 119.600 0.170 0.000 2.528 109 M HA 0.463 4.941 4.480 -0.004 0.000 0.321 109 M C -2.471 173.950 176.300 0.202 0.000 1.153 109 M CA -1.936 53.474 55.300 0.183 0.000 0.951 109 M CB 2.258 34.901 32.600 0.073 0.000 1.705 109 M HN 0.192 nan 8.290 nan 0.000 0.451 110 P HA 0.011 nan 4.420 nan 0.000 0.265 110 P C 0.127 177.290 177.300 -0.228 0.000 1.193 110 P CA 0.129 62.998 63.100 -0.384 0.000 0.765 110 P CB 0.570 32.112 31.700 -0.263 0.000 0.823 111 S N 2.307 117.834 115.700 -0.287 0.000 2.496 111 S HA 0.132 4.600 4.470 -0.004 0.000 0.224 111 S C 1.571 176.106 174.600 -0.109 0.000 0.996 111 S CA 0.828 58.953 58.200 -0.125 0.000 0.927 111 S CB -0.783 62.360 63.200 -0.095 0.000 0.774 111 S HN 0.670 nan 8.310 nan 0.000 0.524 112 G N 2.598 111.303 108.800 -0.158 0.000 2.284 112 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.216 112 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.216 112 G C 0.327 175.165 174.900 -0.103 0.000 1.009 112 G CA -0.012 45.024 45.100 -0.108 0.000 0.625 112 G HN 0.814 nan 8.290 nan 0.000 0.501 113 N N 0.173 118.805 118.700 -0.113 0.000 2.458 113 N HA 0.427 5.165 4.740 -0.004 0.000 0.274 113 N C 1.428 176.872 175.510 -0.110 0.000 1.242 113 N CA 0.344 53.341 53.050 -0.088 0.000 0.904 113 N CB 0.645 39.096 38.487 -0.060 0.000 1.206 113 N HN 1.401 nan 8.380 nan 0.000 0.510 114 G N -0.641 108.061 108.800 -0.164 0.000 2.234 114 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.260 114 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.260 114 G C 0.431 175.182 174.900 -0.249 0.000 0.987 114 G CA 0.014 45.012 45.100 -0.170 0.000 0.625 114 G HN 0.721 nan 8.290 nan 0.000 0.532 115 G N -1.005 107.633 108.800 -0.269 0.000 2.568 115 G HA2 0.702 4.660 3.960 -0.004 0.000 0.293 115 G HA3 0.702 4.660 3.960 -0.004 0.000 0.293 115 G C -0.757 173.812 174.900 -0.552 0.000 1.347 115 G CA -0.907 44.062 45.100 -0.219 0.000 1.039 115 G HN 0.391 nan 8.290 nan 0.000 0.523 116 F N -0.840 119.124 119.950 0.024 0.000 2.588 116 F HA 0.628 5.154 4.527 -0.002 0.000 0.310 116 F C 0.139 175.954 175.800 0.026 0.000 1.082 116 F CA -0.790 57.204 58.000 -0.010 0.000 0.929 116 F CB 2.693 41.641 39.000 -0.087 0.000 1.254 116 F HN 0.556 nan 8.300 nan 0.000 0.455 117 M N 1.506 121.197 119.600 0.151 0.000 2.690 117 M HA 0.706 5.183 4.480 -0.004 0.000 0.302 117 M C -1.533 174.793 176.300 0.043 0.000 1.234 117 M CA -0.690 54.677 55.300 0.112 0.000 0.853 117 M CB 1.399 34.065 32.600 0.111 0.000 1.748 117 M HN 0.355 nan 8.290 nan 0.000 0.469 118 I N 1.844 122.416 120.570 0.002 0.000 2.325 118 I HA 0.255 4.423 4.170 -0.004 0.000 0.291 118 I C -0.279 175.971 176.117 0.222 0.000 1.019 118 I CA -0.077 61.246 61.300 0.038 0.000 1.302 118 I CB 0.908 38.849 38.000 -0.098 0.000 1.401 118 I HN 0.797 nan 8.210 nan 0.000 0.485 119 F N 5.427 125.462 119.950 0.142 0.000 2.383 119 F HA 0.250 4.774 4.527 -0.005 0.000 0.287 119 F C 0.708 176.633 175.800 0.210 0.000 1.069 119 F CA 0.367 58.468 58.000 0.169 0.000 1.402 119 F CB 0.507 39.572 39.000 0.109 0.000 1.116 119 F HN 0.366 nan 8.300 nan 0.000 0.549 120 N N 1.146 120.018 118.700 0.286 0.000 2.354 120 N HA 0.183 4.920 4.740 -0.004 0.000 0.287 120 N C -1.913 173.745 175.510 0.247 0.000 1.016 120 N CA -0.269 52.906 53.050 0.208 0.000 0.871 120 N CB 1.803 40.420 38.487 0.218 0.000 1.299 120 N HN 0.029 nan 8.380 nan 0.000 0.482 121 D N 2.758 123.305 120.400 0.246 0.000 2.736 121 D HA 0.380 5.017 4.640 -0.004 0.000 0.243 121 D C -1.455 174.959 176.300 0.189 0.000 1.304 121 D CA -0.340 53.805 54.000 0.242 0.000 0.934 121 D CB 1.054 42.192 40.800 0.562 0.000 1.382 121 D HN 0.269 nan 8.370 nan 0.000 0.571 122 L N 4.281 125.549 121.223 0.074 0.000 2.349 122 L HA 0.532 4.870 4.340 -0.004 0.000 0.278 122 L C -0.672 176.277 176.870 0.132 0.000 0.996 122 L CA -0.865 54.045 54.840 0.116 0.000 0.825 122 L CB 1.677 43.765 42.059 0.049 0.000 1.243 122 L HN 0.275 nan 8.230 nan 0.000 0.412 123 F N 3.918 123.894 119.950 0.044 0.000 2.469 123 F HA 0.759 5.284 4.527 -0.004 0.000 0.332 123 F C -0.282 175.428 175.800 -0.150 0.000 1.103 123 F CA -0.438 57.539 58.000 -0.039 0.000 0.979 123 F CB 1.187 40.104 39.000 -0.138 0.000 1.137 123 F HN 0.466 nan 8.300 nan 0.000 0.463 124 R N 7.331 127.335 120.500 -0.827 0.000 2.533 124 R HA 0.465 4.803 4.340 -0.004 0.000 0.288 124 R C -2.050 173.869 176.300 -0.635 0.000 1.039 124 R CA -0.705 55.056 56.100 -0.564 0.000 0.909 124 R CB 1.451 31.611 30.300 -0.233 0.000 1.195 124 R HN 0.852 nan 8.270 nan 0.000 0.438 125 L N 4.108 125.083 121.223 -0.413 0.000 2.331 125 L HA 0.293 4.630 4.340 -0.004 0.000 0.278 125 L C 0.266 177.063 176.870 -0.121 0.000 1.106 125 L CA -0.545 54.176 54.840 -0.199 0.000 0.824 125 L CB 0.952 42.989 42.059 -0.038 0.000 1.142 125 L HN 0.638 nan 8.230 nan 0.000 0.443 126 N N 0.000 118.646 118.700 -0.090 0.000 1.763 126 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 126 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 126 N CB 0.000 38.436 38.487 -0.086 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667