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 2lyn_1_B DATA FIRST_RESID 10 DATA SEQUENCE FLNKAFEVAL KVQIIAGFDR GLVKWLRVHG RTLSTVQKKA LYFVNRRYMQ DATA SEQUENCE THWANYMLWI NKKIDALGRT PVVGDYTRLG AEIGRRIDMA YFYDFLKDKN DATA SEQUENCE MIPKYLPYME EINRMRPADV PVKYMG 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.652 175.800 -0.246 0.000 0.967 10 F CA 0.000 57.748 58.000 -0.420 0.000 1.383 10 F CB 0.000 38.270 39.000 -1.216 0.000 1.145 11 L N 1.832 123.094 121.223 0.065 0.000 2.489 11 L HA 0.144 4.484 4.340 -0.000 0.000 0.285 11 L C 0.109 177.043 176.870 0.107 0.000 1.259 11 L CA 0.284 55.235 54.840 0.185 0.000 0.828 11 L CB 0.045 42.299 42.059 0.326 0.000 1.094 11 L HN 0.491 nan 8.230 nan 0.000 0.524 12 N N 0.283 119.012 118.700 0.049 0.000 2.381 12 N HA 0.106 4.846 4.740 -0.000 0.000 0.254 12 N C 0.417 175.885 175.510 -0.070 0.000 1.264 12 N CA -0.047 52.879 53.050 -0.207 0.000 0.942 12 N CB 0.709 38.644 38.487 -0.920 0.000 1.190 12 N HN 0.558 nan 8.380 nan 0.000 0.495 13 K N 0.604 120.937 120.400 -0.111 0.000 2.243 13 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 13 K C 1.198 177.785 176.600 -0.022 0.000 1.051 13 K CA 0.999 57.268 56.287 -0.031 0.000 0.970 13 K CB -0.146 32.333 32.500 -0.035 0.000 0.755 13 K HN 0.515 nan 8.250 nan 0.000 0.465 14 A N -0.106 122.659 122.820 -0.092 0.000 2.021 14 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 14 A C 1.609 179.296 177.584 0.170 0.000 1.163 14 A CA 0.558 52.602 52.037 0.011 0.000 0.676 14 A CB -0.515 18.472 19.000 -0.021 0.000 0.818 14 A HN 0.243 nan 8.150 nan 0.000 0.453 15 F N 0.210 120.057 119.950 -0.172 0.000 2.025 15 F HA -0.064 4.463 4.527 -0.000 0.000 0.291 15 F C 2.388 178.053 175.800 -0.225 0.000 1.150 15 F CA 1.000 58.726 58.000 -0.457 0.000 1.166 15 F CB -1.353 37.221 39.000 -0.710 0.000 0.995 15 F HN 0.453 nan 8.300 nan 0.000 0.474 16 E N 0.494 120.804 120.200 0.184 0.000 2.114 16 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 16 E C 2.294 179.033 176.600 0.232 0.000 1.008 16 E CA 1.694 58.273 56.400 0.298 0.000 0.810 16 E CB -0.211 29.663 29.700 0.291 0.000 0.739 16 E HN 0.145 nan 8.360 nan 0.000 0.456 17 V N 1.132 121.131 119.914 0.142 0.000 2.233 17 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 17 V C 2.512 178.682 176.094 0.127 0.000 1.050 17 V CA 2.102 64.466 62.300 0.107 0.000 1.010 17 V CB -0.818 31.050 31.823 0.074 0.000 0.637 17 V HN 0.522 nan 8.190 nan 0.000 0.444 18 A N -0.864 122.039 122.820 0.138 0.000 1.978 18 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 18 A C 2.098 179.773 177.584 0.152 0.000 1.170 18 A CA 1.736 53.857 52.037 0.140 0.000 0.636 18 A CB -0.539 18.561 19.000 0.167 0.000 0.810 18 A HN 0.418 nan 8.150 nan 0.000 0.448 19 L N -0.010 121.333 121.223 0.201 0.000 2.017 19 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 19 L C 2.384 179.403 176.870 0.248 0.000 1.073 19 L CA 2.090 57.071 54.840 0.234 0.000 0.745 19 L CB -0.700 41.563 42.059 0.340 0.000 0.894 19 L HN 0.399 nan 8.230 nan 0.000 0.432 20 K N -1.363 119.219 120.400 0.304 0.000 2.103 20 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 20 K C 1.893 178.551 176.600 0.096 0.000 1.052 20 K CA 1.115 57.541 56.287 0.231 0.000 0.945 20 K CB -0.207 32.365 32.500 0.121 0.000 0.722 20 K HN 0.179 nan 8.250 nan 0.000 0.443 21 V N 1.481 121.444 119.914 0.083 0.000 2.548 21 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 21 V C 2.269 178.381 176.094 0.029 0.000 1.055 21 V CA 1.438 63.768 62.300 0.051 0.000 1.065 21 V CB -0.368 31.489 31.823 0.056 0.000 0.681 21 V HN 0.241 nan 8.190 nan 0.000 0.462 22 Q N -0.122 119.694 119.800 0.027 0.000 2.062 22 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 22 Q C 2.238 178.191 176.000 -0.078 0.000 0.967 22 Q CA 1.532 57.332 55.803 -0.004 0.000 0.832 22 Q CB -0.359 28.386 28.738 0.012 0.000 0.899 22 Q HN 0.579 nan 8.270 nan 0.000 0.442 23 I N 0.620 121.106 120.570 -0.140 0.000 2.091 23 I HA -0.321 3.849 4.170 -0.000 0.000 0.239 23 I C 2.188 177.991 176.117 -0.523 0.000 1.061 23 I CA 1.198 62.271 61.300 -0.378 0.000 1.317 23 I CB -0.354 37.413 38.000 -0.390 0.000 1.031 23 I HN 0.154 nan 8.210 nan 0.000 0.401 24 I N 0.619 121.011 120.570 -0.297 0.000 2.264 24 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 24 I C 2.769 178.884 176.117 -0.004 0.000 1.111 24 I CA 1.380 62.599 61.300 -0.134 0.000 1.382 24 I CB -0.704 37.295 38.000 -0.001 0.000 1.060 24 I HN 0.249 nan 8.210 nan 0.000 0.418 25 A N 1.215 124.031 122.820 -0.007 0.000 1.902 25 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 25 A C 2.462 180.086 177.584 0.067 0.000 1.181 25 A CA 1.922 53.987 52.037 0.047 0.000 0.623 25 A CB -1.369 17.652 19.000 0.034 0.000 0.818 25 A HN 0.451 nan 8.150 nan 0.000 0.443 26 G N -0.777 108.037 108.800 0.025 0.000 2.453 26 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 26 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 26 G C 1.327 176.364 174.900 0.229 0.000 1.201 26 G CA 1.114 46.266 45.100 0.086 0.000 0.784 26 G HN 0.330 nan 8.290 nan 0.000 0.545 27 F N 1.865 121.816 119.950 0.001 0.000 2.085 27 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 27 F C 2.458 178.276 175.800 0.030 0.000 1.096 27 F CA 1.271 59.272 58.000 0.001 0.000 1.227 27 F CB -1.022 37.979 39.000 0.002 0.000 0.983 27 F HN 0.140 nan 8.300 nan 0.000 0.482 28 D N -0.635 119.919 120.400 0.258 0.000 2.144 28 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 28 D C 2.471 178.857 176.300 0.144 0.000 0.984 28 D CA 0.884 54.990 54.000 0.177 0.000 0.834 28 D CB -0.266 40.700 40.800 0.277 0.000 0.955 28 D HN 0.167 nan 8.370 nan 0.000 0.465 29 R N 0.073 120.662 120.500 0.149 0.000 2.083 29 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 29 R C 2.361 178.739 176.300 0.129 0.000 1.137 29 R CA 1.396 57.571 56.100 0.126 0.000 0.951 29 R CB -0.644 29.719 30.300 0.105 0.000 0.851 29 R HN 0.201 nan 8.270 nan 0.000 0.434 30 G N 1.331 110.217 108.800 0.144 0.000 2.446 30 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 30 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 30 G C 1.345 176.394 174.900 0.248 0.000 1.168 30 G CA 0.565 45.766 45.100 0.168 0.000 0.771 30 G HN 0.220 nan 8.290 nan 0.000 0.551 31 L N 0.892 122.224 121.223 0.182 0.000 2.083 31 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 31 L C 2.903 179.819 176.870 0.076 0.000 1.083 31 L CA 1.435 56.280 54.840 0.007 0.000 0.752 31 L CB -0.480 41.271 42.059 -0.513 0.000 0.899 31 L HN 0.086 nan 8.230 nan 0.000 0.433 32 V N -0.223 119.734 119.914 0.072 0.000 2.287 32 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 32 V C 2.680 178.853 176.094 0.131 0.000 1.053 32 V CA 2.248 64.618 62.300 0.117 0.000 1.027 32 V CB -0.719 31.182 31.823 0.131 0.000 0.646 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N -1.058 119.433 120.400 0.151 0.000 2.032 33 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 33 K C 1.892 178.604 176.600 0.187 0.000 1.048 33 K CA 2.192 58.566 56.287 0.144 0.000 0.927 33 K CB -0.408 32.181 32.500 0.148 0.000 0.712 33 K HN 0.590 nan 8.250 nan 0.000 0.441 34 W N 0.702 122.069 121.300 0.111 0.000 2.381 34 W HA -0.106 4.554 4.660 -0.000 0.000 0.301 34 W C 1.288 177.915 176.519 0.179 0.000 1.205 34 W CA 1.267 58.729 57.345 0.195 0.000 1.285 34 W CB -0.102 29.522 29.460 0.274 0.000 1.133 34 W HN 0.015 nan 8.180 nan 0.000 0.521 35 L N 0.973 122.336 121.223 0.234 0.000 2.083 35 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 35 L C 2.930 179.755 176.870 -0.075 0.000 1.083 35 L CA 1.752 56.613 54.840 0.035 0.000 0.752 35 L CB -1.066 41.061 42.059 0.114 0.000 0.899 35 L HN 0.056 nan 8.230 nan 0.000 0.433 36 R N 0.702 121.186 120.500 -0.027 0.000 2.113 36 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 36 R C 1.877 178.081 176.300 -0.159 0.000 1.142 36 R CA 2.452 58.515 56.100 -0.061 0.000 0.953 36 R CB -0.700 29.587 30.300 -0.021 0.000 0.860 36 R HN 0.287 nan 8.270 nan 0.000 0.438 37 V N 0.324 120.083 119.914 -0.259 0.000 2.379 37 V HA -0.094 4.026 4.120 -0.000 0.000 0.243 37 V C 0.608 176.296 176.094 -0.676 0.000 1.035 37 V CA 1.792 63.792 62.300 -0.500 0.000 1.035 37 V CB -0.695 30.725 31.823 -0.672 0.000 0.673 37 V HN 0.557 nan 8.190 nan 0.000 0.457 38 H N -0.538 118.161 119.070 -0.618 0.000 2.676 38 H HA 0.573 5.129 4.556 -0.000 0.000 0.238 38 H C 1.152 176.157 175.328 -0.539 0.000 1.276 38 H CA -0.325 55.376 56.048 -0.578 0.000 0.983 38 H CB -0.139 29.220 29.762 -0.670 0.000 2.000 38 H HN 0.207 nan 8.280 nan 0.000 0.584 39 G N 0.036 108.699 108.800 -0.229 0.000 3.042 39 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 39 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 39 G C 1.686 176.553 174.900 -0.054 0.000 1.166 39 G CA -0.269 44.766 45.100 -0.108 0.000 0.767 39 G HN 0.195 nan 8.290 nan 0.000 0.546 40 R N 1.099 121.558 120.500 -0.069 0.000 2.097 40 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 40 R C 2.269 178.555 176.300 -0.023 0.000 1.135 40 R CA 1.967 58.040 56.100 -0.045 0.000 0.934 40 R CB -0.830 29.438 30.300 -0.053 0.000 0.846 40 R HN 0.414 nan 8.270 nan 0.000 0.431 41 T N -1.286 113.257 114.554 -0.017 0.000 3.273 41 T HA 0.270 4.620 4.350 -0.000 0.000 0.254 41 T C 0.196 174.904 174.700 0.012 0.000 1.002 41 T CA -0.316 61.782 62.100 -0.002 0.000 0.913 41 T CB -0.119 68.749 68.868 -0.000 0.000 1.056 41 T HN -0.126 nan 8.240 nan 0.000 0.576 42 L N 3.127 124.360 121.223 0.017 0.000 2.296 42 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 42 L C 0.708 177.591 176.870 0.022 0.000 1.023 42 L CA -0.215 54.646 54.840 0.035 0.000 0.812 42 L CB 1.781 43.879 42.059 0.066 0.000 1.223 42 L HN 0.433 nan 8.230 nan 0.000 0.421 43 S N 1.150 116.860 115.700 0.017 0.000 2.606 43 S HA 0.122 4.592 4.470 -0.000 0.000 0.257 43 S C 1.215 175.810 174.600 -0.008 0.000 1.327 43 S CA -0.037 58.166 58.200 0.005 0.000 0.984 43 S CB 0.510 63.713 63.200 0.005 0.000 0.941 43 S HN 0.657 nan 8.310 nan 0.000 0.576 44 T N 1.011 115.551 114.554 -0.023 0.000 2.708 44 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 44 T C 1.940 176.566 174.700 -0.122 0.000 1.037 44 T CA 1.792 63.861 62.100 -0.051 0.000 1.146 44 T CB -0.868 67.972 68.868 -0.046 0.000 0.865 44 T HN 0.726 nan 8.240 nan 0.000 0.435 45 V N 0.656 120.494 119.914 -0.127 0.000 2.490 45 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 45 V C 2.248 178.207 176.094 -0.224 0.000 1.061 45 V CA 1.387 63.528 62.300 -0.265 0.000 1.064 45 V CB -1.105 30.681 31.823 -0.063 0.000 0.670 45 V HN 0.452 nan 8.190 nan 0.000 0.461 46 Q N 0.798 120.555 119.800 -0.071 0.000 2.020 46 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 46 Q C 2.425 178.421 176.000 -0.007 0.000 0.982 46 Q CA 2.021 57.820 55.803 -0.007 0.000 0.838 46 Q CB -0.315 28.442 28.738 0.032 0.000 0.899 46 Q HN 0.662 nan 8.270 nan 0.000 0.423 47 K N 0.876 121.276 120.400 0.000 0.000 2.057 47 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 47 K C 2.025 178.696 176.600 0.118 0.000 1.049 47 K CA 0.966 57.292 56.287 0.064 0.000 0.931 47 K CB -0.104 32.458 32.500 0.104 0.000 0.714 47 K HN 0.140 nan 8.250 nan 0.000 0.440 48 K N 0.647 121.010 120.400 -0.061 0.000 2.147 48 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 48 K C 2.264 178.876 176.600 0.020 0.000 1.049 48 K CA 1.077 57.286 56.287 -0.130 0.000 0.936 48 K CB -0.161 31.940 32.500 -0.666 0.000 0.722 48 K HN 0.131 nan 8.250 nan 0.000 0.446 49 A N 1.610 124.411 122.820 -0.031 0.000 1.883 49 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 49 A C 2.074 179.816 177.584 0.264 0.000 1.186 49 A CA 1.250 53.429 52.037 0.237 0.000 0.624 49 A CB -0.432 18.677 19.000 0.182 0.000 0.822 49 A HN 0.088 nan 8.150 nan 0.000 0.444 50 L N -1.703 119.575 121.223 0.092 0.000 2.083 50 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 50 L C 2.339 179.159 176.870 -0.084 0.000 1.083 50 L CA 1.537 56.326 54.840 -0.084 0.000 0.752 50 L CB -1.631 40.214 42.059 -0.357 0.000 0.899 50 L HN 0.516 nan 8.230 nan 0.000 0.433 51 Y N -1.783 118.529 120.300 0.020 0.000 2.224 51 Y HA -0.295 4.255 4.550 -0.000 0.000 0.289 51 Y C 2.466 178.453 175.900 0.146 0.000 1.146 51 Y CA 1.675 59.817 58.100 0.070 0.000 1.182 51 Y CB -0.532 37.970 38.460 0.071 0.000 0.983 51 Y HN 0.152 nan 8.280 nan 0.000 0.524 52 F N -0.378 119.716 119.950 0.239 0.000 2.134 52 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 52 F C 2.138 178.036 175.800 0.163 0.000 1.097 52 F CA 1.075 59.191 58.000 0.193 0.000 1.264 52 F CB -0.864 38.268 39.000 0.219 0.000 1.001 52 F HN -0.192 nan 8.300 nan 0.000 0.479 53 V N 1.336 121.232 119.914 -0.030 0.000 2.282 53 V HA -0.405 3.715 4.120 -0.000 0.000 0.249 53 V C 2.301 178.310 176.094 -0.142 0.000 1.057 53 V CA 2.345 64.564 62.300 -0.134 0.000 1.032 53 V CB -0.896 30.958 31.823 0.051 0.000 0.645 53 V HN 0.388 nan 8.190 nan 0.000 0.447 54 N N 0.156 118.849 118.700 -0.013 0.000 2.036 54 N HA -0.205 4.535 4.740 -0.000 0.000 0.195 54 N C 1.965 177.623 175.510 0.247 0.000 1.037 54 N CA 1.805 54.945 53.050 0.151 0.000 0.855 54 N CB -0.417 38.218 38.487 0.247 0.000 1.033 54 N HN 0.467 nan 8.380 nan 0.000 0.423 55 R N 0.159 120.702 120.500 0.072 0.000 2.092 55 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 55 R C 2.228 178.488 176.300 -0.067 0.000 1.119 55 R CA 1.122 57.241 56.100 0.031 0.000 0.970 55 R CB -0.122 30.186 30.300 0.013 0.000 0.864 55 R HN 0.244 nan 8.270 nan 0.000 0.440 56 R N -0.598 119.702 120.500 -0.333 0.000 2.193 56 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 56 R C 1.722 177.995 176.300 -0.045 0.000 1.055 56 R CA 1.049 56.989 56.100 -0.267 0.000 0.995 56 R CB -0.322 29.660 30.300 -0.531 0.000 0.893 56 R HN 0.219 nan 8.270 nan 0.000 0.459 57 Y N 0.892 121.139 120.300 -0.087 0.000 2.200 57 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 57 Y C 2.301 178.369 175.900 0.279 0.000 1.137 57 Y CA 2.200 60.315 58.100 0.025 0.000 1.163 57 Y CB -0.106 38.224 38.460 -0.217 0.000 0.988 57 Y HN 0.114 nan 8.280 nan 0.000 0.518 58 M N -0.204 119.728 119.600 0.554 0.000 2.108 58 M HA -0.333 4.147 4.480 -0.000 0.000 0.261 58 M C 1.957 178.484 176.300 0.379 0.000 1.066 58 M CA 2.107 57.754 55.300 0.577 0.000 1.107 58 M CB -0.231 32.638 32.600 0.448 0.000 1.356 58 M HN 0.335 nan 8.290 nan 0.000 0.406 59 Q N -0.473 119.439 119.800 0.187 0.000 2.119 59 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 59 Q C 1.871 177.858 176.000 -0.022 0.000 0.972 59 Q CA 2.193 58.025 55.803 0.048 0.000 0.847 59 Q CB -0.130 28.590 28.738 -0.030 0.000 0.903 59 Q HN 0.756 nan 8.270 nan 0.000 0.433 60 T N -3.236 111.260 114.554 -0.096 0.000 3.088 60 T HA -0.035 4.315 4.350 -0.000 0.000 0.259 60 T C 0.520 174.869 174.700 -0.585 0.000 1.122 60 T CA 0.718 62.620 62.100 -0.330 0.000 1.095 60 T CB -0.025 68.580 68.868 -0.438 0.000 0.930 60 T HN 0.292 nan 8.240 nan 0.000 0.508 61 H N -1.450 117.411 119.070 -0.347 0.000 2.567 61 H HA 0.340 4.896 4.556 -0.000 0.000 0.267 61 H C 0.979 175.865 175.328 -0.738 0.000 1.148 61 H CA -1.264 54.456 56.048 -0.547 0.000 1.031 61 H CB -0.239 29.104 29.762 -0.699 0.000 1.691 61 H HN 0.294 nan 8.280 nan 0.000 0.588 62 W N 1.820 122.891 121.300 -0.381 0.000 2.358 62 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 62 W C 1.792 178.244 176.519 -0.111 0.000 1.208 62 W CA 1.828 59.055 57.345 -0.197 0.000 1.274 62 W CB -0.127 29.256 29.460 -0.129 0.000 1.138 62 W HN 0.358 nan 8.180 nan 0.000 0.515 63 A N 1.325 124.142 122.820 -0.005 0.000 1.849 63 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 63 A C 1.773 179.334 177.584 -0.038 0.000 1.202 63 A CA 2.318 54.355 52.037 -0.001 0.000 0.629 63 A CB -1.566 17.434 19.000 0.000 0.000 0.834 63 A HN 0.554 nan 8.150 nan 0.000 0.447 64 N N -1.273 117.375 118.700 -0.087 0.000 2.073 64 N HA -0.285 4.455 4.740 -0.000 0.000 0.199 64 N C 1.692 177.273 175.510 0.119 0.000 1.023 64 N CA 2.006 55.045 53.050 -0.019 0.000 0.880 64 N CB -0.479 37.960 38.487 -0.079 0.000 1.052 64 N HN 0.575 nan 8.380 nan 0.000 0.449 65 Y N 0.697 120.961 120.300 -0.060 0.000 2.165 65 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 65 Y C 2.411 178.260 175.900 -0.085 0.000 1.155 65 Y CA 0.725 58.753 58.100 -0.121 0.000 1.164 65 Y CB -0.608 37.624 38.460 -0.378 0.000 0.978 65 Y HN 0.144 nan 8.280 nan 0.000 0.513 66 M N -0.657 118.938 119.600 -0.008 0.000 2.159 66 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 66 M C 2.249 178.614 176.300 0.108 0.000 1.063 66 M CA 1.282 56.605 55.300 0.038 0.000 1.110 66 M CB -1.312 31.337 32.600 0.081 0.000 1.374 66 M HN 0.289 nan 8.290 nan 0.000 0.411 67 L N -2.196 119.105 121.223 0.129 0.000 1.994 67 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 67 L C 2.409 179.368 176.870 0.147 0.000 1.071 67 L CA 1.428 56.344 54.840 0.127 0.000 0.745 67 L CB -0.874 41.259 42.059 0.123 0.000 0.892 67 L HN 0.376 nan 8.230 nan 0.000 0.431 68 W N 0.545 121.857 121.300 0.021 0.000 2.374 68 W HA -0.191 4.469 4.660 -0.000 0.000 0.288 68 W C 2.277 178.781 176.519 -0.025 0.000 1.218 68 W CA 1.041 58.388 57.345 0.003 0.000 1.245 68 W CB 0.125 29.593 29.460 0.014 0.000 1.126 68 W HN -0.026 nan 8.180 nan 0.000 0.545 69 I N 1.275 121.890 120.570 0.074 0.000 2.162 69 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 69 I C 2.120 178.123 176.117 -0.190 0.000 1.076 69 I CA 1.474 62.712 61.300 -0.103 0.000 1.353 69 I CB -1.633 36.410 38.000 0.071 0.000 1.063 69 I HN 0.085 nan 8.210 nan 0.000 0.408 70 N N 0.804 119.468 118.700 -0.061 0.000 2.104 70 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 70 N C 1.831 177.260 175.510 -0.136 0.000 1.024 70 N CA 0.958 53.976 53.050 -0.054 0.000 0.853 70 N CB -0.259 38.242 38.487 0.024 0.000 1.008 70 N HN 0.210 nan 8.380 nan 0.000 0.424 71 K N 1.807 122.112 120.400 -0.158 0.000 2.001 71 K HA -0.159 4.161 4.320 -0.000 0.000 0.223 71 K C 1.724 178.161 176.600 -0.272 0.000 1.055 71 K CA 1.647 57.818 56.287 -0.194 0.000 0.965 71 K CB -0.490 31.881 32.500 -0.215 0.000 0.730 71 K HN -0.020 nan 8.250 nan 0.000 0.449 72 K N 0.466 120.596 120.400 -0.449 0.000 2.283 72 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 72 K C 1.936 178.327 176.600 -0.347 0.000 1.048 72 K CA 0.448 56.463 56.287 -0.454 0.000 0.948 72 K CB -0.090 31.984 32.500 -0.710 0.000 0.742 72 K HN 0.204 nan 8.250 nan 0.000 0.458 73 I N 0.880 121.256 120.570 -0.325 0.000 2.286 73 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 73 I C 0.617 176.622 176.117 -0.187 0.000 1.104 73 I CA 1.479 62.608 61.300 -0.285 0.000 1.397 73 I CB -0.414 37.435 38.000 -0.253 0.000 1.072 73 I HN 0.140 nan 8.210 nan 0.000 0.417 74 D N 0.882 121.196 120.400 -0.144 0.000 2.305 74 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 74 D C 1.050 177.292 176.300 -0.097 0.000 0.974 74 D CA 0.341 54.284 54.000 -0.095 0.000 0.871 74 D CB 0.132 40.893 40.800 -0.065 0.000 0.947 74 D HN 0.137 nan 8.370 nan 0.000 0.516 75 A N 0.597 123.343 122.820 -0.124 0.000 3.094 75 A HA 0.516 4.836 4.320 -0.000 0.000 0.288 75 A C 0.520 178.035 177.584 -0.116 0.000 1.519 75 A CA -0.052 51.920 52.037 -0.109 0.000 1.227 75 A CB -0.587 18.344 19.000 -0.115 0.000 1.175 75 A HN 0.238 nan 8.150 nan 0.000 0.568 76 L N -0.601 120.563 121.223 -0.098 0.000 2.126 76 L HA 0.333 4.673 4.340 -0.000 0.000 0.236 76 L C 1.167 177.994 176.870 -0.070 0.000 1.151 76 L CA 0.444 55.228 54.840 -0.094 0.000 1.286 76 L CB 0.111 42.097 42.059 -0.122 0.000 2.572 76 L HN 0.736 nan 8.230 nan 0.000 0.535 77 G N 0.521 109.282 108.800 -0.065 0.000 2.104 77 G HA2 0.007 3.967 3.960 -0.000 0.000 0.055 77 G HA3 0.007 3.967 3.960 -0.000 0.000 0.055 77 G C -1.125 173.752 174.900 -0.039 0.000 0.815 77 G CA -0.165 44.907 45.100 -0.046 0.000 1.125 77 G HN 0.028 nan 8.290 nan 0.000 0.379 78 R N 1.250 121.730 120.500 -0.033 0.000 2.553 78 R HA 0.639 4.979 4.340 -0.000 0.000 0.263 78 R C 0.452 176.740 176.300 -0.021 0.000 1.066 78 R CA 0.546 56.635 56.100 -0.019 0.000 1.135 78 R CB 0.232 30.527 30.300 -0.009 0.000 1.148 78 R HN 0.621 nan 8.270 nan 0.000 0.558 79 T N 3.387 117.943 114.554 0.003 0.000 2.903 79 T HA 0.077 4.427 4.350 -0.000 0.000 0.299 79 T C -1.949 172.756 174.700 0.010 0.000 1.041 79 T CA -0.516 61.599 62.100 0.026 0.000 1.138 79 T CB -0.197 68.714 68.868 0.071 0.000 1.040 79 T HN 0.521 nan 8.240 nan 0.000 0.524 80 P HA 0.571 nan 4.420 nan 0.000 0.280 80 P C -0.648 176.647 177.300 -0.008 0.000 1.272 80 P CA -0.720 62.317 63.100 -0.104 0.000 0.819 80 P CB 1.105 32.611 31.700 -0.323 0.000 1.122 81 V N 1.017 120.913 119.914 -0.029 0.000 2.975 81 V HA 0.107 4.227 4.120 -0.000 0.000 0.318 81 V C 1.593 177.752 176.094 0.110 0.000 1.077 81 V CA -0.498 61.859 62.300 0.096 0.000 1.000 81 V CB 1.883 33.752 31.823 0.078 0.000 1.066 81 V HN 0.426 nan 8.190 nan 0.000 0.452 82 V N 4.160 124.231 119.914 0.263 0.000 2.380 82 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 82 V C 2.090 178.282 176.094 0.163 0.000 1.063 82 V CA 2.971 65.442 62.300 0.286 0.000 1.055 82 V CB -0.818 31.167 31.823 0.271 0.000 0.657 82 V HN 1.152 nan 8.190 nan 0.000 0.455 83 G N -0.866 107.990 108.800 0.092 0.000 2.450 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 83 G C 1.251 176.148 174.900 -0.005 0.000 1.130 83 G CA 1.002 46.129 45.100 0.044 0.000 0.760 83 G HN 0.592 nan 8.290 nan 0.000 0.557 84 D N -0.012 120.346 120.400 -0.071 0.000 2.084 84 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 84 D C 2.159 178.324 176.300 -0.225 0.000 0.985 84 D CA 0.830 54.708 54.000 -0.204 0.000 0.826 84 D CB -0.442 40.140 40.800 -0.364 0.000 0.978 84 D HN 0.393 nan 8.370 nan 0.000 0.456 85 Y N 1.425 121.638 120.300 -0.145 0.000 2.070 85 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 85 Y C 2.835 178.714 175.900 -0.035 0.000 1.148 85 Y CA 1.479 59.511 58.100 -0.113 0.000 1.125 85 Y CB -1.058 37.320 38.460 -0.137 0.000 0.975 85 Y HN -0.071 nan 8.280 nan 0.000 0.492 86 T N -0.307 114.339 114.554 0.153 0.000 2.714 86 T HA -0.323 4.027 4.350 -0.000 0.000 0.268 86 T C 1.968 176.701 174.700 0.054 0.000 1.036 86 T CA 2.120 64.278 62.100 0.097 0.000 1.148 86 T CB -0.292 68.624 68.868 0.081 0.000 0.856 86 T HN 0.194 nan 8.240 nan 0.000 0.462 87 R N 0.226 120.741 120.500 0.026 0.000 2.075 87 R HA 0.086 4.426 4.340 -0.000 0.000 0.226 87 R C 2.037 178.356 176.300 0.032 0.000 1.114 87 R CA 0.956 57.064 56.100 0.014 0.000 0.972 87 R CB -0.908 29.385 30.300 -0.012 0.000 0.869 87 R HN 0.198 nan 8.270 nan 0.000 0.437 88 L N 0.515 121.747 121.223 0.015 0.000 1.933 88 L HA -0.054 4.286 4.340 -0.000 0.000 0.220 88 L C 2.390 179.348 176.870 0.146 0.000 1.078 88 L CA 2.587 57.480 54.840 0.087 0.000 0.773 88 L CB -1.728 40.320 42.059 -0.018 0.000 0.890 88 L HN 0.507 nan 8.230 nan 0.000 0.434 89 G N -1.327 107.522 108.800 0.081 0.000 2.507 89 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 89 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 89 G C 1.620 176.490 174.900 -0.051 0.000 1.119 89 G CA 1.268 46.362 45.100 -0.010 0.000 0.751 89 G HN 0.602 nan 8.290 nan 0.000 0.574 90 A N 0.017 122.835 122.820 -0.003 0.000 1.930 90 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 90 A C 2.252 179.825 177.584 -0.019 0.000 1.175 90 A CA 1.914 53.944 52.037 -0.011 0.000 0.627 90 A CB -0.271 18.736 19.000 0.012 0.000 0.815 90 A HN 0.281 nan 8.150 nan 0.000 0.443 91 E N 0.332 120.539 120.200 0.011 0.000 2.028 91 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 91 E C 1.990 178.514 176.600 -0.127 0.000 0.988 91 E CA 0.943 57.343 56.400 0.001 0.000 0.799 91 E CB -0.426 29.350 29.700 0.127 0.000 0.755 91 E HN 0.633 nan 8.360 nan 0.000 0.447 92 I N 0.464 120.901 120.570 -0.223 0.000 2.145 92 I HA -0.289 3.881 4.170 -0.000 0.000 0.244 92 I C 2.265 178.221 176.117 -0.269 0.000 1.075 92 I CA 1.640 62.682 61.300 -0.429 0.000 1.332 92 I CB -0.668 37.001 38.000 -0.551 0.000 1.033 92 I HN 0.168 nan 8.210 nan 0.000 0.410 93 G N -0.356 108.323 108.800 -0.203 0.000 2.559 93 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 93 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 93 G C 1.808 176.718 174.900 0.017 0.000 1.126 93 G CA 0.153 45.180 45.100 -0.120 0.000 0.778 93 G HN 0.329 nan 8.290 nan 0.000 0.543 94 R N -0.590 119.891 120.500 -0.031 0.000 2.225 94 R HA 0.148 4.488 4.340 -0.000 0.000 0.194 94 R C 2.512 178.785 176.300 -0.045 0.000 0.957 94 R CA -0.190 55.900 56.100 -0.017 0.000 1.042 94 R CB 0.086 30.373 30.300 -0.021 0.000 1.004 94 R HN 0.151 nan 8.270 nan 0.000 0.509 95 R N 0.431 120.871 120.500 -0.100 0.000 2.062 95 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 95 R C 0.632 176.859 176.300 -0.122 0.000 1.125 95 R CA 0.467 56.486 56.100 -0.135 0.000 0.966 95 R CB -0.284 29.868 30.300 -0.247 0.000 0.861 95 R HN 0.026 nan 8.270 nan 0.000 0.433 96 I N 4.391 124.902 120.570 -0.098 0.000 2.581 96 I HA -0.064 4.106 4.170 -0.000 0.000 0.285 96 I C 0.525 176.492 176.117 -0.249 0.000 1.129 96 I CA -0.702 60.504 61.300 -0.157 0.000 1.397 96 I CB -0.408 37.526 38.000 -0.111 0.000 1.399 96 I HN 0.183 nan 8.210 nan 0.000 0.537 97 D N 7.706 127.951 120.400 -0.258 0.000 2.443 97 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 97 D C 0.574 176.623 176.300 -0.419 0.000 1.097 97 D CA -0.491 53.348 54.000 -0.268 0.000 0.865 97 D CB 1.311 42.021 40.800 -0.152 0.000 1.034 97 D HN 0.333 nan 8.370 nan 0.000 0.511 98 M N 2.176 121.373 119.600 -0.671 0.000 2.562 98 M HA -0.008 4.472 4.480 -0.000 0.000 0.257 98 M C 2.062 177.581 176.300 -1.301 0.000 1.099 98 M CA 0.237 54.889 55.300 -1.078 0.000 1.099 98 M CB -0.552 31.217 32.600 -1.384 0.000 1.427 98 M HN 0.568 nan 8.290 nan 0.000 0.489 99 A N 0.013 122.362 122.820 -0.785 0.000 1.978 99 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 99 A C 2.060 179.426 177.584 -0.364 0.000 1.170 99 A CA 1.514 53.232 52.037 -0.530 0.000 0.636 99 A CB -0.995 17.997 19.000 -0.014 0.000 0.810 99 A HN 0.547 nan 8.150 nan 0.000 0.448 100 Y N -1.144 118.956 120.300 -0.333 0.000 2.163 100 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 100 Y C 1.956 177.754 175.900 -0.169 0.000 1.136 100 Y CA 1.736 59.731 58.100 -0.175 0.000 1.147 100 Y CB -0.641 37.735 38.460 -0.140 0.000 0.987 100 Y HN 0.284 nan 8.280 nan 0.000 0.509 101 F N -0.215 119.393 119.950 -0.571 0.000 2.069 101 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 101 F C 2.017 177.572 175.800 -0.409 0.000 1.113 101 F CA 1.948 59.626 58.000 -0.538 0.000 1.214 101 F CB -0.807 37.903 39.000 -0.483 0.000 0.978 101 F HN 0.094 nan 8.300 nan 0.000 0.474 102 Y N 0.460 120.524 120.300 -0.393 0.000 2.151 102 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 102 Y C 2.535 178.059 175.900 -0.626 0.000 1.166 102 Y CA 1.114 58.742 58.100 -0.788 0.000 1.163 102 Y CB -1.575 35.830 38.460 -1.759 0.000 0.974 102 Y HN 0.190 nan 8.280 nan 0.000 0.511 103 D N -0.912 119.308 120.400 -0.299 0.000 2.117 103 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 103 D C 2.151 178.375 176.300 -0.127 0.000 0.982 103 D CA 1.035 55.003 54.000 -0.054 0.000 0.828 103 D CB -0.535 40.292 40.800 0.046 0.000 0.967 103 D HN 0.279 nan 8.370 nan 0.000 0.464 104 F N 1.927 121.600 119.950 -0.462 0.000 2.069 104 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 104 F C 2.371 177.971 175.800 -0.333 0.000 1.113 104 F CA 1.253 58.972 58.000 -0.468 0.000 1.214 104 F CB -0.309 38.220 39.000 -0.785 0.000 0.978 104 F HN -0.136 nan 8.300 nan 0.000 0.474 105 L N 0.036 121.172 121.223 -0.145 0.000 2.042 105 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 105 L C 2.504 179.322 176.870 -0.086 0.000 1.076 105 L CA 1.967 56.744 54.840 -0.106 0.000 0.749 105 L CB -0.859 41.167 42.059 -0.056 0.000 0.893 105 L HN 0.158 nan 8.230 nan 0.000 0.432 106 K N 0.262 120.629 120.400 -0.054 0.000 2.026 106 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 106 K C 1.720 178.286 176.600 -0.056 0.000 1.048 106 K CA 1.891 58.184 56.287 0.010 0.000 0.929 106 K CB -0.006 32.581 32.500 0.145 0.000 0.713 106 K HN 0.221 nan 8.250 nan 0.000 0.439 107 D N 0.576 120.900 120.400 -0.126 0.000 2.144 107 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 107 D C 1.489 177.663 176.300 -0.208 0.000 0.984 107 D CA 0.990 54.891 54.000 -0.166 0.000 0.834 107 D CB 0.045 40.706 40.800 -0.231 0.000 0.955 107 D HN 0.110 nan 8.370 nan 0.000 0.465 108 K N 0.388 120.615 120.400 -0.287 0.000 2.444 108 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 108 K C -0.058 176.464 176.600 -0.130 0.000 1.024 108 K CA -0.151 55.977 56.287 -0.264 0.000 1.077 108 K CB -0.350 31.926 32.500 -0.373 0.000 0.833 108 K HN 0.250 nan 8.250 nan 0.000 0.517 109 N N 0.442 119.088 118.700 -0.091 0.000 2.740 109 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 109 N C -0.409 175.090 175.510 -0.018 0.000 1.062 109 N CA 0.296 53.323 53.050 -0.038 0.000 0.704 109 N CB -0.385 38.083 38.487 -0.031 0.000 0.968 109 N HN 0.060 nan 8.380 nan 0.000 0.547 110 M N 0.428 120.017 119.600 -0.017 0.000 2.875 110 M HA 0.269 4.749 4.480 -0.000 0.000 0.403 110 M C -0.162 176.169 176.300 0.052 0.000 1.304 110 M CA -0.314 54.996 55.300 0.017 0.000 0.854 110 M CB 0.123 32.730 32.600 0.012 0.000 1.415 110 M HN 0.104 nan 8.290 nan 0.000 0.505 111 I N 4.142 124.744 120.570 0.054 0.000 2.742 111 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 111 I C -1.496 174.692 176.117 0.119 0.000 1.186 111 I CA -0.860 60.495 61.300 0.092 0.000 1.417 111 I CB 0.017 38.064 38.000 0.078 0.000 1.377 111 I HN 0.063 nan 8.210 nan 0.000 0.556 112 P HA 0.006 nan 4.420 nan 0.000 0.269 112 P C -0.588 176.805 177.300 0.155 0.000 1.215 112 P CA -0.529 62.672 63.100 0.169 0.000 0.780 112 P CB 0.465 32.306 31.700 0.236 0.000 0.898 113 K N 1.781 122.252 120.400 0.118 0.000 2.473 113 K HA -0.106 4.214 4.320 -0.000 0.000 0.277 113 K C -0.788 175.890 176.600 0.129 0.000 1.052 113 K CA 0.397 56.746 56.287 0.104 0.000 1.114 113 K CB -0.846 31.690 32.500 0.060 0.000 0.869 113 K HN 0.306 nan 8.250 nan 0.000 0.481 114 Y N 6.280 126.581 120.300 0.001 0.000 2.486 114 Y HA 0.262 4.812 4.550 -0.000 0.000 0.348 114 Y C -0.646 175.223 175.900 -0.052 0.000 1.000 114 Y CA -0.366 57.715 58.100 -0.031 0.000 1.253 114 Y CB 0.109 38.566 38.460 -0.006 0.000 1.140 114 Y HN 0.473 nan 8.280 nan 0.000 0.526 115 L N 8.173 129.133 121.223 -0.439 0.000 2.303 115 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 115 L C -1.468 175.124 176.870 -0.463 0.000 1.011 115 L CA -2.347 52.287 54.840 -0.344 0.000 0.818 115 L CB 1.865 43.815 42.059 -0.181 0.000 1.326 115 L HN 0.315 nan 8.230 nan 0.000 0.435 116 P HA -0.263 nan 4.420 nan 0.000 0.217 116 P C 1.294 178.483 177.300 -0.186 0.000 1.151 116 P CA 1.423 64.394 63.100 -0.215 0.000 0.849 116 P CB 0.008 31.648 31.700 -0.101 0.000 0.787 117 Y N -0.580 119.567 120.300 -0.254 0.000 2.333 117 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 117 Y C 2.156 177.888 175.900 -0.280 0.000 1.144 117 Y CA 1.454 59.430 58.100 -0.207 0.000 1.228 117 Y CB -0.751 37.613 38.460 -0.160 0.000 0.985 117 Y HN -0.116 nan 8.280 nan 0.000 0.542 118 M N -0.270 118.966 119.600 -0.608 0.000 2.123 118 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 118 M C 2.267 178.330 176.300 -0.394 0.000 1.069 118 M CA 2.072 56.865 55.300 -0.845 0.000 1.133 118 M CB -0.343 31.619 32.600 -1.063 0.000 1.356 118 M HN 0.226 nan 8.290 nan 0.000 0.415 119 E N 0.703 120.627 120.200 -0.460 0.000 2.085 119 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 119 E C 1.790 178.331 176.600 -0.098 0.000 0.994 119 E CA 1.694 58.008 56.400 -0.143 0.000 0.801 119 E CB -0.002 29.599 29.700 -0.165 0.000 0.743 119 E HN 0.450 nan 8.360 nan 0.000 0.453 120 E N -0.008 120.086 120.200 -0.176 0.000 2.019 120 E HA -0.239 4.111 4.350 -0.000 0.000 0.208 120 E C 2.020 178.533 176.600 -0.145 0.000 1.030 120 E CA 1.713 58.026 56.400 -0.146 0.000 0.856 120 E CB -0.176 29.429 29.700 -0.158 0.000 0.781 120 E HN 0.297 nan 8.360 nan 0.000 0.471 121 I N 1.948 122.358 120.570 -0.268 0.000 2.315 121 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 121 I C 2.029 178.154 176.117 0.013 0.000 1.125 121 I CA 1.213 62.423 61.300 -0.150 0.000 1.392 121 I CB -1.380 36.526 38.000 -0.157 0.000 1.065 121 I HN 0.237 nan 8.210 nan 0.000 0.424 122 N N 0.761 119.498 118.700 0.062 0.000 2.216 122 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 122 N C 1.863 177.397 175.510 0.041 0.000 1.017 122 N CA 0.892 54.007 53.050 0.108 0.000 0.861 122 N CB -0.191 38.397 38.487 0.167 0.000 0.986 122 N HN 0.381 nan 8.380 nan 0.000 0.428 123 R N 0.059 120.567 120.500 0.013 0.000 2.235 123 R HA 0.096 4.436 4.340 -0.000 0.000 0.213 123 R C 0.713 177.011 176.300 -0.003 0.000 1.059 123 R CA 0.296 56.397 56.100 0.000 0.000 0.997 123 R CB -0.059 30.237 30.300 -0.007 0.000 0.884 123 R HN 0.304 nan 8.270 nan 0.000 0.462 124 M N 0.964 120.560 119.600 -0.005 0.000 2.157 124 M HA 0.151 4.631 4.480 -0.000 0.000 0.304 124 M C 0.202 176.504 176.300 0.004 0.000 1.171 124 M CA 0.225 55.523 55.300 -0.005 0.000 1.157 124 M CB 0.284 32.877 32.600 -0.012 0.000 1.403 124 M HN -0.169 nan 8.290 nan 0.000 0.473 125 R N 0.360 120.862 120.500 0.003 0.000 2.340 125 R HA 0.234 4.574 4.340 -0.000 0.000 0.300 125 R C -2.149 174.157 176.300 0.010 0.000 1.069 125 R CA -1.733 54.372 56.100 0.009 0.000 0.984 125 R CB -0.118 30.187 30.300 0.009 0.000 1.003 125 R HN 0.340 nan 8.270 nan 0.000 0.459 126 P HA -0.292 nan 4.420 nan 0.000 0.218 126 P C 1.172 178.478 177.300 0.011 0.000 1.152 126 P CA 2.005 65.118 63.100 0.021 0.000 0.857 126 P CB 0.089 31.809 31.700 0.034 0.000 0.787 127 A N -0.117 122.713 122.820 0.016 0.000 1.986 127 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 127 A C 1.789 179.368 177.584 -0.008 0.000 1.171 127 A CA 2.155 54.200 52.037 0.014 0.000 0.640 127 A CB -1.108 17.904 19.000 0.020 0.000 0.811 127 A HN 0.244 nan 8.150 nan 0.000 0.451 128 D N -0.738 119.653 120.400 -0.015 0.000 2.389 128 D HA 0.141 4.781 4.640 -0.000 0.000 0.206 128 D C 0.021 176.291 176.300 -0.050 0.000 1.055 128 D CA -0.031 53.952 54.000 -0.028 0.000 0.856 128 D CB 0.084 40.874 40.800 -0.016 0.000 0.957 128 D HN 0.170 nan 8.370 nan 0.000 0.509 129 V N 4.852 124.735 119.914 -0.052 0.000 2.509 129 V HA 0.002 4.122 4.120 -0.000 0.000 0.297 129 V C -1.805 174.204 176.094 -0.141 0.000 1.014 129 V CA -0.533 61.726 62.300 -0.068 0.000 1.127 129 V CB 0.119 31.916 31.823 -0.044 0.000 0.925 129 V HN 0.035 nan 8.190 nan 0.000 0.480 130 P HA 0.363 nan 4.420 nan 0.000 0.272 130 P C -0.622 176.475 177.300 -0.338 0.000 1.223 130 P CA 0.051 63.037 63.100 -0.191 0.000 0.784 130 P CB 1.303 32.944 31.700 -0.097 0.000 0.923 131 V N -2.033 117.574 119.914 -0.511 0.000 3.182 131 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 131 V C -0.953 174.676 176.094 -0.775 0.000 1.240 131 V CA -0.936 60.878 62.300 -0.811 0.000 1.063 131 V CB 2.557 33.384 31.823 -1.660 0.000 1.076 131 V HN 0.331 nan 8.190 nan 0.000 0.446 132 K N 1.103 121.018 120.400 -0.808 0.000 2.619 132 K HA 0.441 4.761 4.320 -0.000 0.000 0.251 132 K C -2.000 174.271 176.600 -0.549 0.000 0.987 132 K CA -0.269 55.638 56.287 -0.633 0.000 0.844 132 K CB 1.912 34.231 32.500 -0.301 0.000 1.237 132 K HN 0.837 nan 8.250 nan 0.000 0.447 133 Y N 2.533 122.634 120.300 -0.331 0.000 2.402 133 Y HA 0.134 4.684 4.550 -0.000 0.000 0.333 133 Y C 1.761 177.483 175.900 -0.295 0.000 1.076 133 Y CA -0.325 57.488 58.100 -0.479 0.000 1.299 133 Y CB 0.345 37.816 38.460 -1.647 0.000 1.197 133 Y HN 0.495 nan 8.280 nan 0.000 0.517 134 M N 2.977 122.583 119.600 0.010 0.000 2.872 134 M HA -0.197 4.283 4.480 -0.000 0.000 0.201 134 M C 0.669 177.032 176.300 0.105 0.000 0.829 134 M CA 1.375 56.706 55.300 0.052 0.000 1.236 134 M CB -1.166 31.484 32.600 0.083 0.000 1.253 134 M HN 0.996 nan 8.290 nan 0.000 0.554 135 G N 0.000 108.824 108.800 0.041 0.000 5.446 135 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 135 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 135 G CA 0.000 nan 45.100 nan 0.000 0.502 135 G HN 0.000 nan 8.290 nan 0.000 0.925