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 1snd_1_B DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYXXX XXXTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.966 176.870 0.160 0.000 1.165 7 L CA 0.000 54.940 54.840 0.166 0.000 0.813 7 L CB 0.000 42.127 42.059 0.114 0.000 0.961 8 H N 2.254 121.373 119.070 0.082 0.000 2.744 8 H HA 0.478 5.034 4.556 -0.000 0.000 0.339 8 H C -0.816 174.556 175.328 0.072 0.000 1.004 8 H CA -0.738 55.343 56.048 0.054 0.000 1.257 8 H CB 1.938 31.732 29.762 0.054 0.000 1.552 8 H HN 0.374 nan 8.280 nan 0.000 0.522 9 K N 3.369 123.573 120.400 -0.326 0.000 2.295 9 K HA 0.162 4.482 4.320 -0.000 0.000 0.270 9 K C -0.419 176.102 176.600 -0.131 0.000 1.011 9 K CA 0.181 56.355 56.287 -0.189 0.000 0.953 9 K CB 0.747 33.088 32.500 -0.265 0.000 0.956 9 K HN 0.612 nan 8.250 nan 0.000 0.477 10 E N 3.025 123.267 120.200 0.069 0.000 2.308 10 E HA 0.230 4.580 4.350 -0.000 0.000 0.275 10 E C -2.578 174.102 176.600 0.134 0.000 0.890 10 E CA -2.115 54.380 56.400 0.158 0.000 0.754 10 E CB 2.086 31.993 29.700 0.345 0.000 1.207 10 E HN 0.387 nan 8.360 nan 0.000 0.426 11 P HA 0.214 nan 4.420 nan 0.000 0.271 11 P C -1.156 176.211 177.300 0.112 0.000 1.218 11 P CA -0.043 63.099 63.100 0.070 0.000 0.780 11 P CB 1.170 32.895 31.700 0.041 0.000 0.901 12 A N 2.054 124.926 122.820 0.085 0.000 2.609 12 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 12 A C -0.591 177.029 177.584 0.059 0.000 1.096 12 A CA -0.471 51.628 52.037 0.104 0.000 0.684 12 A CB 1.339 20.383 19.000 0.073 0.000 1.282 12 A HN 0.581 nan 8.150 nan 0.000 0.412 13 T N -0.557 114.038 114.554 0.069 0.000 2.893 13 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 13 T C -0.408 174.322 174.700 0.050 0.000 1.028 13 T CA -0.669 61.459 62.100 0.047 0.000 0.995 13 T CB 1.275 70.168 68.868 0.041 0.000 1.051 13 T HN 0.749 nan 8.240 nan 0.000 0.470 14 L N 3.431 124.674 121.223 0.033 0.000 2.360 14 L HA 0.340 4.680 4.340 -0.000 0.000 0.276 14 L C 0.503 177.393 176.870 0.035 0.000 1.121 14 L CA -0.256 54.603 54.840 0.032 0.000 0.845 14 L CB 0.315 42.383 42.059 0.016 0.000 1.143 14 L HN 0.813 nan 8.230 nan 0.000 0.452 15 I N 4.244 124.840 120.570 0.044 0.000 2.368 15 I HA -0.022 4.148 4.170 -0.000 0.000 0.238 15 I C 0.283 176.415 176.117 0.026 0.000 1.076 15 I CA 0.633 61.955 61.300 0.037 0.000 1.397 15 I CB 0.147 38.174 38.000 0.044 0.000 1.141 15 I HN 0.592 nan 8.210 nan 0.000 0.430 16 K N 0.411 120.828 120.400 0.028 0.000 2.598 16 K HA 0.652 4.972 4.320 -0.000 0.000 0.271 16 K C -1.400 175.212 176.600 0.020 0.000 0.947 16 K CA -0.861 55.437 56.287 0.019 0.000 0.854 16 K CB 1.598 34.106 32.500 0.014 0.000 1.401 16 K HN -0.048 nan 8.250 nan 0.000 0.415 17 A N 2.757 125.586 122.820 0.014 0.000 2.401 17 A HA 0.495 4.815 4.320 -0.000 0.000 0.259 17 A C 0.365 177.957 177.584 0.013 0.000 1.103 17 A CA -0.669 51.376 52.037 0.014 0.000 0.789 17 A CB -0.156 18.849 19.000 0.009 0.000 1.035 17 A HN 0.779 nan 8.150 nan 0.000 0.491 18 I N 0.138 120.717 120.570 0.014 0.000 3.136 18 I HA 0.177 4.347 4.170 -0.000 0.000 0.262 18 I C 0.419 176.541 176.117 0.009 0.000 1.132 18 I CA 0.795 62.099 61.300 0.007 0.000 1.450 18 I CB 0.187 38.187 38.000 0.001 0.000 1.315 18 I HN 0.880 nan 8.210 nan 0.000 0.460 19 D N -1.548 118.861 120.400 0.014 0.000 3.057 19 D HA 0.179 4.819 4.640 -0.000 0.000 0.328 19 D C 1.005 177.324 176.300 0.031 0.000 1.317 19 D CA 0.051 54.063 54.000 0.020 0.000 0.973 19 D CB -0.132 40.675 40.800 0.012 0.000 1.424 19 D HN -0.056 nan 8.370 nan 0.000 0.569 20 G N -0.639 108.183 108.800 0.036 0.000 2.469 20 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 20 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 20 G C 0.685 175.609 174.900 0.040 0.000 1.150 20 G CA 1.798 46.927 45.100 0.048 0.000 0.763 20 G HN 0.739 nan 8.290 nan 0.000 0.561 21 D N -1.080 119.334 120.400 0.023 0.000 2.503 21 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 21 D C 0.783 177.093 176.300 0.017 0.000 1.183 21 D CA 0.357 54.367 54.000 0.017 0.000 0.827 21 D CB -0.240 40.565 40.800 0.008 0.000 1.034 21 D HN 0.310 nan 8.370 nan 0.000 0.510 22 T N -2.429 112.136 114.554 0.018 0.000 2.887 22 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 22 T C -0.680 174.037 174.700 0.029 0.000 1.021 22 T CA -0.923 61.190 62.100 0.021 0.000 1.000 22 T CB 2.310 71.181 68.868 0.005 0.000 1.034 22 T HN -0.048 nan 8.240 nan 0.000 0.467 23 V N 1.010 120.954 119.914 0.050 0.000 3.012 23 V HA 0.669 4.789 4.120 -0.000 0.000 0.307 23 V C -1.331 174.818 176.094 0.092 0.000 1.166 23 V CA -1.024 61.311 62.300 0.057 0.000 0.974 23 V CB 2.443 34.294 31.823 0.048 0.000 1.040 23 V HN 1.100 nan 8.190 nan 0.000 0.428 24 K N 5.029 125.472 120.400 0.073 0.000 2.265 24 K HA 0.777 5.096 4.320 -0.000 0.000 0.267 24 K C -1.617 175.053 176.600 0.116 0.000 0.994 24 K CA -0.465 55.870 56.287 0.081 0.000 0.860 24 K CB 1.094 33.616 32.500 0.037 0.000 1.099 24 K HN 0.608 nan 8.250 nan 0.000 0.448 25 L N 3.289 124.632 121.223 0.200 0.000 2.350 25 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 25 L C -0.583 176.423 176.870 0.228 0.000 1.015 25 L CA -1.340 53.618 54.840 0.197 0.000 0.821 25 L CB 1.905 44.078 42.059 0.191 0.000 1.370 25 L HN 0.582 nan 8.230 nan 0.000 0.416 26 M N 2.496 122.200 119.600 0.175 0.000 2.135 26 M HA 0.249 4.729 4.480 -0.000 0.000 0.345 26 M C -1.449 175.000 176.300 0.247 0.000 1.340 26 M CA 0.025 55.427 55.300 0.169 0.000 1.162 26 M CB -0.035 32.624 32.600 0.098 0.000 1.570 26 M HN 0.364 nan 8.290 nan 0.000 0.454 27 Y N 5.299 125.693 120.300 0.156 0.000 2.376 27 Y HA 0.400 4.950 4.550 -0.000 0.000 0.326 27 Y C -0.254 175.737 175.900 0.151 0.000 0.970 27 Y CA -0.684 57.526 58.100 0.184 0.000 1.248 27 Y CB 0.670 39.346 38.460 0.359 0.000 1.117 27 Y HN 0.818 nan 8.280 nan 0.000 0.476 28 K N 4.654 124.884 120.400 -0.284 0.000 3.218 28 K HA -0.178 4.142 4.320 -0.000 0.000 0.276 28 K C 0.745 177.301 176.600 -0.073 0.000 1.173 28 K CA 0.788 56.923 56.287 -0.253 0.000 0.812 28 K CB -1.639 30.626 32.500 -0.391 0.000 1.275 28 K HN 1.380 nan 8.250 nan 0.000 0.504 29 G N 0.476 109.263 108.800 -0.020 0.000 2.153 29 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 29 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 29 G C -0.248 174.671 174.900 0.031 0.000 0.994 29 G CA 0.944 46.049 45.100 0.008 0.000 0.698 29 G HN 0.592 nan 8.290 nan 0.000 0.521 30 Q N -1.018 118.818 119.800 0.060 0.000 2.345 30 Q HA 0.642 4.982 4.340 -0.000 0.000 0.275 30 Q C -3.411 172.651 176.000 0.103 0.000 1.063 30 Q CA -2.386 53.460 55.803 0.073 0.000 0.819 30 Q CB 2.695 31.479 28.738 0.076 0.000 1.356 30 Q HN 0.130 nan 8.270 nan 0.000 0.418 31 P HA 0.249 nan 4.420 nan 0.000 0.271 31 P C -0.911 176.411 177.300 0.036 0.000 1.218 31 P CA -0.075 63.064 63.100 0.066 0.000 0.780 31 P CB 0.547 32.269 31.700 0.036 0.000 0.901 32 M N 1.340 120.947 119.600 0.012 0.000 2.325 32 M HA 0.251 4.731 4.480 -0.000 0.000 0.285 32 M C -1.365 174.770 176.300 -0.275 0.000 1.119 32 M CA -0.235 54.944 55.300 -0.202 0.000 0.959 32 M CB 1.864 34.231 32.600 -0.388 0.000 1.737 32 M HN 0.115 nan 8.290 nan 0.000 0.486 33 T N 4.592 118.950 114.554 -0.325 0.000 2.743 33 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 33 T C -0.929 173.522 174.700 -0.415 0.000 0.945 33 T CA 0.072 62.042 62.100 -0.217 0.000 1.030 33 T CB -0.041 68.755 68.868 -0.120 0.000 0.912 33 T HN 0.325 nan 8.240 nan 0.000 0.483 34 F N 1.958 121.816 119.950 -0.154 0.000 2.458 34 F HA 0.571 5.097 4.527 -0.000 0.000 0.330 34 F C 0.805 176.529 175.800 -0.127 0.000 1.082 34 F CA -1.123 56.750 58.000 -0.211 0.000 0.995 34 F CB 1.441 40.273 39.000 -0.281 0.000 1.170 34 F HN 0.258 nan 8.300 nan 0.000 0.478 35 R N 2.914 123.455 120.500 0.068 0.000 2.514 35 R HA 0.532 4.872 4.340 -0.000 0.000 0.301 35 R C -1.300 175.006 176.300 0.010 0.000 0.962 35 R CA -0.743 55.376 56.100 0.032 0.000 0.882 35 R CB 1.093 31.407 30.300 0.024 0.000 1.143 35 R HN 0.719 nan 8.270 nan 0.000 0.452 36 L N 5.544 126.761 121.223 -0.009 0.000 2.418 36 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 36 L C 0.392 177.215 176.870 -0.078 0.000 1.135 36 L CA -0.111 54.701 54.840 -0.047 0.000 0.870 36 L CB 0.599 42.644 42.059 -0.022 0.000 1.154 36 L HN 0.565 nan 8.230 nan 0.000 0.462 37 L N 5.315 126.427 121.223 -0.185 0.000 2.490 37 L HA -0.019 4.321 4.340 -0.000 0.000 0.274 37 L C 1.096 177.905 176.870 -0.101 0.000 1.201 37 L CA 0.183 54.875 54.840 -0.246 0.000 0.869 37 L CB 0.456 42.099 42.059 -0.693 0.000 1.123 37 L HN 0.685 nan 8.230 nan 0.000 0.484 38 L N 2.286 123.482 121.223 -0.045 0.000 4.813 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.434 38 L C -0.220 176.662 176.870 0.019 0.000 1.106 38 L CA 0.453 55.302 54.840 0.015 0.000 0.991 38 L CB -1.651 40.456 42.059 0.080 0.000 2.005 38 L HN 0.542 nan 8.230 nan 0.000 0.817 39 V N -3.796 116.120 119.914 0.005 0.000 2.604 39 V HA 0.722 4.842 4.120 -0.000 0.000 0.305 39 V C -0.332 175.761 176.094 -0.002 0.000 1.043 39 V CA -0.672 61.630 62.300 0.004 0.000 0.888 39 V CB 2.360 34.186 31.823 0.004 0.000 0.995 39 V HN 0.120 nan 8.190 nan 0.000 0.429 40 D N 3.945 124.343 120.400 -0.003 0.000 2.481 40 D HA 0.452 5.092 4.640 -0.000 0.000 0.246 40 D C 0.030 176.323 176.300 -0.010 0.000 1.109 40 D CA -0.087 53.909 54.000 -0.007 0.000 0.845 40 D CB 2.311 43.108 40.800 -0.005 0.000 1.160 40 D HN 0.894 nan 8.370 nan 0.000 0.534 41 T N -0.840 113.709 114.554 -0.008 0.000 2.927 41 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 41 T C -2.521 172.181 174.700 0.004 0.000 0.998 41 T CA -1.991 60.108 62.100 -0.002 0.000 1.019 41 T CB 1.607 70.480 68.868 0.008 0.000 1.061 41 T HN -0.065 nan 8.240 nan 0.000 0.518 42 P HA 0.238 nan 4.420 nan 0.000 0.270 42 P C -0.103 177.210 177.300 0.021 0.000 1.223 42 P CA -0.399 62.721 63.100 0.033 0.000 0.785 42 P CB 0.394 32.140 31.700 0.077 0.000 0.923 43 E N 0.188 120.397 120.200 0.015 0.000 2.318 43 E HA 0.231 4.581 4.350 -0.000 0.000 0.265 43 E C 0.645 177.267 176.600 0.036 0.000 1.069 43 E CA 0.158 56.572 56.400 0.022 0.000 0.893 43 E CB 0.861 30.583 29.700 0.038 0.000 1.076 43 E HN 0.551 nan 8.360 nan 0.000 0.414 44 T N -1.828 112.749 114.554 0.039 0.000 3.340 44 T HA 0.145 4.495 4.350 -0.000 0.000 0.272 44 T C 0.878 175.594 174.700 0.027 0.000 0.965 44 T CA -0.329 61.788 62.100 0.029 0.000 1.040 44 T CB 0.121 69.002 68.868 0.022 0.000 1.183 44 T HN 0.239 nan 8.240 nan 0.000 0.478 45 K N 1.057 121.475 120.400 0.029 0.000 2.498 45 K HA 0.266 4.586 4.320 -0.000 0.000 0.207 45 K C -0.334 176.278 176.600 0.021 0.000 1.033 45 K CA -0.339 55.955 56.287 0.011 0.000 1.138 45 K CB 0.262 32.757 32.500 -0.008 0.000 0.860 45 K HN 0.465 nan 8.250 nan 0.000 0.490 46 H N 1.514 120.552 119.070 -0.052 0.000 2.742 46 H HA 0.114 4.670 4.556 -0.000 0.000 0.302 46 H C -1.960 173.339 175.328 -0.048 0.000 1.069 46 H CA -2.047 53.962 56.048 -0.065 0.000 1.446 46 H CB 1.179 30.915 29.762 -0.044 0.000 1.462 46 H HN -0.088 nan 8.280 nan 0.000 0.499 47 P HA -0.104 nan 4.420 nan 0.000 0.223 47 P C 0.504 177.525 177.300 -0.466 0.000 1.144 47 P CA 1.350 64.216 63.100 -0.391 0.000 0.783 47 P CB 0.335 31.872 31.700 -0.271 0.000 0.771 48 K N -0.776 119.088 120.400 -0.893 0.000 2.276 48 K HA 0.137 4.457 4.320 -0.000 0.000 0.198 48 K C 1.209 177.761 176.600 -0.081 0.000 1.052 48 K CA 0.748 56.833 56.287 -0.337 0.000 0.984 48 K CB 0.326 32.781 32.500 -0.075 0.000 0.836 48 K HN 0.065 nan 8.250 nan 0.000 0.490 49 K N 0.110 120.545 120.400 0.057 0.000 2.533 49 K HA 0.178 4.498 4.320 -0.000 0.000 0.202 49 K C 0.249 176.902 176.600 0.089 0.000 1.096 49 K CA 0.182 56.540 56.287 0.118 0.000 1.056 49 K CB 1.804 34.409 32.500 0.176 0.000 0.890 49 K HN 0.262 nan 8.250 nan 0.000 0.552 50 G N 1.706 110.538 108.800 0.053 0.000 2.547 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.271 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.271 50 G C -0.396 174.539 174.900 0.057 0.000 1.209 50 G CA -0.058 45.061 45.100 0.033 0.000 0.959 50 G HN 0.198 nan 8.290 nan 0.000 0.563 51 V N 1.557 121.489 119.914 0.029 0.000 2.439 51 V HA 0.698 4.818 4.120 -0.000 0.000 0.282 51 V C 0.340 176.442 176.094 0.013 0.000 1.039 51 V CA 0.087 62.400 62.300 0.022 0.000 0.913 51 V CB 1.120 32.947 31.823 0.006 0.000 0.983 51 V HN 0.794 nan 8.190 nan 0.000 0.460 52 E N 4.216 124.426 120.200 0.016 0.000 2.232 52 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 52 E C -0.999 175.593 176.600 -0.013 0.000 0.973 52 E CA -1.075 55.330 56.400 0.009 0.000 0.849 52 E CB 1.847 31.564 29.700 0.027 0.000 1.198 52 E HN 0.684 nan 8.360 nan 0.000 0.407 53 K N 1.113 121.486 120.400 -0.045 0.000 2.447 53 K HA -0.084 4.236 4.320 -0.000 0.000 0.281 53 K C -0.938 175.606 176.600 -0.093 0.000 1.031 53 K CA 0.558 56.734 56.287 -0.185 0.000 1.019 53 K CB -0.010 32.333 32.500 -0.263 0.000 0.918 53 K HN 0.598 nan 8.250 nan 0.000 0.476 54 Y N 0.335 120.633 120.300 -0.004 0.000 4.928 54 Y HA -0.255 4.295 4.550 -0.000 0.000 0.272 54 Y C 1.336 177.234 175.900 -0.003 0.000 0.889 54 Y CA 0.881 58.976 58.100 -0.007 0.000 1.783 54 Y CB -2.031 36.418 38.460 -0.019 0.000 1.218 54 Y HN 0.848 nan 8.280 nan 0.000 0.500 55 G N 0.197 109.049 108.800 0.086 0.000 2.453 55 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 55 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 55 G C -0.508 174.426 174.900 0.057 0.000 1.201 55 G CA 1.705 46.842 45.100 0.062 0.000 0.784 55 G HN 0.378 nan 8.290 nan 0.000 0.545 56 P HA -0.071 nan 4.420 nan 0.000 0.216 56 P C 1.524 178.864 177.300 0.066 0.000 1.153 56 P CA 1.502 64.625 63.100 0.039 0.000 0.858 56 P CB 0.029 31.740 31.700 0.018 0.000 0.789 57 E N -0.695 119.557 120.200 0.086 0.000 2.106 57 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 57 E C 2.085 178.769 176.600 0.140 0.000 0.984 57 E CA 1.396 57.868 56.400 0.121 0.000 0.806 57 E CB -1.099 28.692 29.700 0.153 0.000 0.750 57 E HN 0.137 nan 8.360 nan 0.000 0.458 58 A N 0.430 123.319 122.820 0.115 0.000 1.858 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 58 A C 2.348 180.014 177.584 0.137 0.000 1.190 58 A CA 1.860 53.959 52.037 0.104 0.000 0.617 58 A CB -0.758 18.280 19.000 0.065 0.000 0.827 58 A HN 0.210 nan 8.150 nan 0.000 0.443 59 S N 0.056 115.814 115.700 0.097 0.000 2.359 59 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 59 S C 2.296 176.948 174.600 0.087 0.000 1.035 59 S CA 1.348 59.595 58.200 0.079 0.000 1.018 59 S CB -0.558 62.673 63.200 0.051 0.000 0.876 59 S HN 0.822 nan 8.310 nan 0.000 0.448 60 A N 0.614 123.491 122.820 0.095 0.000 1.972 60 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 60 A C 1.880 179.512 177.584 0.080 0.000 1.169 60 A CA 1.311 53.393 52.037 0.076 0.000 0.635 60 A CB -0.776 18.270 19.000 0.078 0.000 0.810 60 A HN 0.478 nan 8.150 nan 0.000 0.446 61 F N 1.053 121.010 119.950 0.012 0.000 2.060 61 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 61 F C 2.647 178.448 175.800 0.001 0.000 1.120 61 F CA 2.378 60.382 58.000 0.007 0.000 1.205 61 F CB -0.582 38.423 39.000 0.007 0.000 0.986 61 F HN 0.208 nan 8.300 nan 0.000 0.470 62 T N 0.513 115.175 114.554 0.181 0.000 2.708 62 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 62 T C 1.991 176.687 174.700 -0.005 0.000 1.037 62 T CA 1.673 63.823 62.100 0.083 0.000 1.146 62 T CB -0.382 68.544 68.868 0.097 0.000 0.865 62 T HN 0.215 nan 8.240 nan 0.000 0.435 63 K N 0.911 121.315 120.400 0.005 0.000 2.001 63 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 63 K C 2.120 178.694 176.600 -0.045 0.000 1.050 63 K CA 1.400 57.680 56.287 -0.011 0.000 0.934 63 K CB 0.008 32.510 32.500 0.003 0.000 0.718 63 K HN 0.045 nan 8.250 nan 0.000 0.443 64 K N 0.467 120.820 120.400 -0.079 0.000 2.155 64 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 64 K C 2.036 178.552 176.600 -0.141 0.000 1.052 64 K CA 1.148 57.372 56.287 -0.105 0.000 0.948 64 K CB -0.293 32.136 32.500 -0.119 0.000 0.728 64 K HN 0.358 nan 8.250 nan 0.000 0.448 65 M N 1.044 120.522 119.600 -0.202 0.000 2.080 65 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 65 M C 1.910 178.152 176.300 -0.096 0.000 1.068 65 M CA 1.719 56.903 55.300 -0.195 0.000 1.109 65 M CB 0.034 32.494 32.600 -0.233 0.000 1.342 65 M HN -0.008 nan 8.290 nan 0.000 0.405 66 V N -3.153 116.722 119.914 -0.065 0.000 3.129 66 V HA -0.046 4.074 4.120 -0.000 0.000 0.259 66 V C 1.478 177.555 176.094 -0.029 0.000 1.116 66 V CA 1.411 63.690 62.300 -0.036 0.000 1.127 66 V CB -0.875 30.934 31.823 -0.023 0.000 0.742 66 V HN 0.488 nan 8.190 nan 0.000 0.474 67 E N 1.059 121.237 120.200 -0.037 0.000 2.122 67 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 67 E C 1.573 178.156 176.600 -0.029 0.000 0.977 67 E CA 1.018 57.402 56.400 -0.027 0.000 0.820 67 E CB -0.072 29.612 29.700 -0.026 0.000 0.770 67 E HN 0.572 nan 8.360 nan 0.000 0.462 68 N N 0.557 119.232 118.700 -0.042 0.000 2.467 68 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 68 N C -0.242 175.250 175.510 -0.029 0.000 1.106 68 N CA 0.211 53.238 53.050 -0.038 0.000 0.892 68 N CB 0.301 38.757 38.487 -0.051 0.000 0.969 68 N HN 0.010 nan 8.380 nan 0.000 0.454 69 A N 0.745 123.549 122.820 -0.027 0.000 2.409 69 A HA 0.135 4.455 4.320 -0.000 0.000 0.262 69 A C 1.408 178.988 177.584 -0.007 0.000 1.113 69 A CA -0.387 51.641 52.037 -0.015 0.000 0.790 69 A CB 0.657 19.650 19.000 -0.011 0.000 1.046 69 A HN 0.133 nan 8.150 nan 0.000 0.496 70 K N 1.746 122.143 120.400 -0.004 0.000 2.062 70 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 70 K C 0.665 177.266 176.600 0.003 0.000 1.051 70 K CA 1.337 57.623 56.287 -0.001 0.000 0.941 70 K CB -0.015 32.484 32.500 -0.002 0.000 0.719 70 K HN 0.644 nan 8.250 nan 0.000 0.440 71 K N 1.099 121.502 120.400 0.005 0.000 2.397 71 K HA 0.315 4.635 4.320 -0.000 0.000 0.253 71 K C -1.351 175.260 176.600 0.018 0.000 0.932 71 K CA -0.552 55.740 56.287 0.009 0.000 0.795 71 K CB 1.266 33.768 32.500 0.004 0.000 1.159 71 K HN 0.027 nan 8.250 nan 0.000 0.424 72 I N 3.413 123.996 120.570 0.020 0.000 2.474 72 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 72 I C -0.483 175.654 176.117 0.032 0.000 1.005 72 I CA -0.749 60.567 61.300 0.026 0.000 1.113 72 I CB 2.124 40.128 38.000 0.007 0.000 1.289 72 I HN 0.694 nan 8.210 nan 0.000 0.436 73 E N 4.620 124.857 120.200 0.062 0.000 2.416 73 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 73 E C -1.480 175.177 176.600 0.094 0.000 0.935 73 E CA -0.894 55.546 56.400 0.066 0.000 0.784 73 E CB 3.234 32.956 29.700 0.036 0.000 1.301 73 E HN 0.371 nan 8.360 nan 0.000 0.454 74 V N -2.109 117.843 119.914 0.063 0.000 2.841 74 V HA 0.509 4.629 4.120 -0.000 0.000 0.310 74 V C -0.843 175.345 176.094 0.158 0.000 1.090 74 V CA -0.867 61.439 62.300 0.010 0.000 0.930 74 V CB 1.908 33.493 31.823 -0.395 0.000 1.014 74 V HN 0.703 nan 8.190 nan 0.000 0.425 75 E N 3.401 123.758 120.200 0.261 0.000 2.167 75 E HA 0.397 4.747 4.350 -0.000 0.000 0.247 75 E C -1.752 175.050 176.600 0.337 0.000 0.961 75 E CA -0.279 56.325 56.400 0.339 0.000 0.797 75 E CB 1.242 31.246 29.700 0.507 0.000 1.182 75 E HN 0.612 nan 8.360 nan 0.000 0.437 76 F N 4.724 124.726 119.950 0.087 0.000 2.427 76 F HA 0.135 4.662 4.527 -0.000 0.000 0.348 76 F C 0.133 175.998 175.800 0.108 0.000 1.125 76 F CA -1.947 56.083 58.000 0.049 0.000 0.989 76 F CB 0.594 39.552 39.000 -0.070 0.000 1.165 76 F HN 0.265 nan 8.300 nan 0.000 0.442 77 D N 4.742 125.064 120.400 -0.131 0.000 2.419 77 D HA -0.089 4.551 4.640 -0.000 0.000 0.236 77 D C 0.823 176.956 176.300 -0.277 0.000 1.165 77 D CA -0.076 53.832 54.000 -0.155 0.000 0.882 77 D CB 0.895 41.633 40.800 -0.104 0.000 1.201 77 D HN 0.733 nan 8.370 nan 0.000 0.443 78 K N 1.075 121.402 120.400 -0.122 0.000 2.442 78 K HA -0.093 4.227 4.320 -0.000 0.000 0.199 78 K C 1.667 178.186 176.600 -0.135 0.000 1.044 78 K CA 1.144 57.371 56.287 -0.099 0.000 0.941 78 K CB -0.420 32.053 32.500 -0.044 0.000 0.759 78 K HN 0.642 nan 8.250 nan 0.000 0.472 79 G N -0.011 108.689 108.800 -0.168 0.000 2.880 79 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 79 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 79 G C -0.299 174.480 174.900 -0.201 0.000 1.157 79 G CA -0.197 44.820 45.100 -0.139 0.000 0.779 79 G HN 0.471 nan 8.290 nan 0.000 0.539 80 Q N -0.014 119.520 119.800 -0.443 0.000 2.439 80 Q HA -0.189 4.151 4.340 -0.000 0.000 0.325 80 Q C -0.135 175.758 176.000 -0.178 0.000 1.372 80 Q CA 0.214 55.617 55.803 -0.666 0.000 0.909 80 Q CB -1.134 27.428 28.738 -0.292 0.000 1.167 80 Q HN 0.560 nan 8.270 nan 0.000 0.418 81 R N 1.097 121.516 120.500 -0.135 0.000 2.585 81 R HA 0.137 4.477 4.340 -0.000 0.000 0.275 81 R C 0.827 177.207 176.300 0.132 0.000 1.018 81 R CA 1.229 57.339 56.100 0.016 0.000 1.072 81 R CB 0.349 30.651 30.300 0.004 0.000 0.953 81 R HN 0.362 nan 8.270 nan 0.000 0.419 82 T N -1.610 112.991 114.554 0.078 0.000 2.907 82 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 82 T C -0.347 174.371 174.700 0.029 0.000 1.066 82 T CA -1.202 60.939 62.100 0.068 0.000 1.012 82 T CB 1.766 70.662 68.868 0.046 0.000 1.184 82 T HN 0.558 nan 8.240 nan 0.000 0.522 83 D N -0.080 120.333 120.400 0.023 0.000 2.507 83 D HA 0.196 4.836 4.640 -0.000 0.000 0.280 83 D C 1.289 177.548 176.300 -0.068 0.000 1.219 83 D CA -0.848 53.150 54.000 -0.003 0.000 1.085 83 D CB 0.538 41.363 40.800 0.042 0.000 1.134 83 D HN 0.782 nan 8.370 nan 0.000 0.583 84 K N -1.212 119.073 120.400 -0.192 0.000 2.362 84 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 84 K C 0.732 177.098 176.600 -0.390 0.000 1.046 84 K CA 1.012 57.099 56.287 -0.334 0.000 0.952 84 K CB -0.511 31.709 32.500 -0.468 0.000 0.753 84 K HN 0.355 nan 8.250 nan 0.000 0.466 85 Y N 0.682 120.983 120.300 0.002 0.000 2.524 85 Y HA 0.307 4.857 4.550 -0.000 0.000 0.266 85 Y C 1.294 177.185 175.900 -0.016 0.000 1.180 85 Y CA -0.174 57.925 58.100 -0.002 0.000 1.244 85 Y CB 0.610 39.072 38.460 0.003 0.000 1.125 85 Y HN 0.326 nan 8.280 nan 0.000 0.524 86 G N 0.889 109.727 108.800 0.063 0.000 2.148 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 86 G C 0.253 175.151 174.900 -0.004 0.000 0.981 86 G CA -0.353 44.763 45.100 0.027 0.000 0.670 86 G HN 0.371 nan 8.290 nan 0.000 0.528 87 R N 0.577 121.086 120.500 0.015 0.000 2.234 87 R HA 0.483 4.823 4.340 -0.000 0.000 0.324 87 R C 1.016 177.268 176.300 -0.079 0.000 1.054 87 R CA 0.120 56.183 56.100 -0.062 0.000 0.912 87 R CB 0.984 31.280 30.300 -0.007 0.000 1.030 87 R HN 0.270 nan 8.270 nan 0.000 0.455 88 G N 3.644 112.290 108.800 -0.256 0.000 2.378 88 G HA2 0.243 4.203 3.960 -0.000 0.000 0.255 88 G HA3 0.243 4.203 3.960 -0.000 0.000 0.255 88 G C -0.253 174.646 174.900 -0.002 0.000 1.270 88 G CA -0.553 44.451 45.100 -0.160 0.000 0.876 88 G HN 0.335 nan 8.290 nan 0.000 0.521 89 L N 1.842 123.207 121.223 0.237 0.000 2.305 89 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 89 L C 0.634 177.625 176.870 0.201 0.000 1.085 89 L CA 0.340 55.267 54.840 0.145 0.000 0.813 89 L CB 1.427 43.525 42.059 0.065 0.000 1.157 89 L HN 0.760 nan 8.230 nan 0.000 0.436 90 A N 2.151 124.967 122.820 -0.007 0.000 2.586 90 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 90 A C -1.976 175.446 177.584 -0.271 0.000 1.086 90 A CA -0.608 51.378 52.037 -0.086 0.000 0.665 90 A CB 0.632 19.598 19.000 -0.057 0.000 1.279 90 A HN 0.370 nan 8.150 nan 0.000 0.423 91 Y N 0.356 120.660 120.300 0.006 0.000 2.367 91 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 91 Y C 0.234 176.015 175.900 -0.199 0.000 0.979 91 Y CA -0.183 57.851 58.100 -0.110 0.000 1.161 91 Y CB 0.964 39.405 38.460 -0.030 0.000 1.155 91 Y HN 0.428 nan 8.280 nan 0.000 0.503 92 I N 4.334 124.792 120.570 -0.186 0.000 2.377 92 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 92 I C -1.068 174.851 176.117 -0.329 0.000 0.987 92 I CA -0.905 60.285 61.300 -0.183 0.000 1.185 92 I CB 1.078 38.984 38.000 -0.156 0.000 1.341 92 I HN 0.457 nan 8.210 nan 0.000 0.455 93 Y N 4.207 124.498 120.300 -0.016 0.000 2.341 93 Y HA 0.595 5.145 4.550 -0.000 0.000 0.338 93 Y C 0.250 176.138 175.900 -0.021 0.000 0.965 93 Y CA -0.914 57.182 58.100 -0.008 0.000 1.108 93 Y CB 1.934 40.388 38.460 -0.010 0.000 1.180 93 Y HN 0.555 nan 8.280 nan 0.000 0.458 94 A N 2.885 125.763 122.820 0.098 0.000 2.444 94 A HA 0.472 4.792 4.320 -0.000 0.000 0.332 94 A C -0.281 177.338 177.584 0.057 0.000 1.430 94 A CA -0.522 51.543 52.037 0.047 0.000 0.975 94 A CB -0.301 18.698 19.000 -0.002 0.000 1.147 94 A HN 0.891 nan 8.150 nan 0.000 0.524 95 D N 1.804 122.237 120.400 0.054 0.000 2.699 95 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 95 D C 1.229 177.561 176.300 0.053 0.000 1.136 95 D CA 2.445 56.467 54.000 0.036 0.000 0.668 95 D CB -1.216 39.594 40.800 0.017 0.000 1.060 95 D HN 1.764 nan 8.370 nan 0.000 0.429 96 G N -0.976 107.877 108.800 0.089 0.000 2.234 96 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 96 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 96 G C 0.266 175.302 174.900 0.226 0.000 0.987 96 G CA 0.668 45.821 45.100 0.089 0.000 0.625 96 G HN 0.343 nan 8.290 nan 0.000 0.532 97 K N 0.789 121.305 120.400 0.193 0.000 2.227 97 K HA 0.465 4.785 4.320 -0.000 0.000 0.280 97 K C 0.461 177.142 176.600 0.136 0.000 1.041 97 K CA -0.703 55.679 56.287 0.158 0.000 0.905 97 K CB 1.345 33.892 32.500 0.078 0.000 1.068 97 K HN 0.401 nan 8.250 nan 0.000 0.470 98 M N 4.217 123.847 119.600 0.049 0.000 2.217 98 M HA -0.044 4.436 4.480 -0.000 0.000 0.352 98 M C 0.796 177.007 176.300 -0.149 0.000 1.376 98 M CA -0.046 55.057 55.300 -0.328 0.000 1.107 98 M CB 0.707 33.090 32.600 -0.362 0.000 1.723 98 M HN 0.367 nan 8.290 nan 0.000 0.461 99 V N 4.798 124.610 119.914 -0.169 0.000 2.307 99 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 99 V C 1.656 177.754 176.094 0.007 0.000 1.045 99 V CA 2.310 64.592 62.300 -0.031 0.000 1.024 99 V CB -1.102 30.698 31.823 -0.038 0.000 0.651 99 V HN 0.856 nan 8.190 nan 0.000 0.449 100 N N 0.474 119.155 118.700 -0.033 0.000 2.104 100 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 100 N C 1.857 177.373 175.510 0.010 0.000 1.024 100 N CA 1.444 54.500 53.050 0.010 0.000 0.853 100 N CB -0.403 38.122 38.487 0.064 0.000 1.008 100 N HN 0.492 nan 8.380 nan 0.000 0.424 101 E N 0.995 121.193 120.200 -0.004 0.000 2.072 101 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 101 E C 1.789 178.392 176.600 0.005 0.000 0.982 101 E CA 0.949 57.348 56.400 -0.002 0.000 0.803 101 E CB -0.199 29.497 29.700 -0.006 0.000 0.755 101 E HN 0.322 nan 8.360 nan 0.000 0.453 102 A N 1.382 124.232 122.820 0.051 0.000 1.940 102 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 102 A C 2.464 180.027 177.584 -0.035 0.000 1.176 102 A CA 1.164 53.274 52.037 0.123 0.000 0.631 102 A CB -0.644 18.546 19.000 0.315 0.000 0.814 102 A HN 0.310 nan 8.150 nan 0.000 0.446 103 L N -0.834 120.359 121.223 -0.050 0.000 2.005 103 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 103 L C 2.590 179.324 176.870 -0.225 0.000 1.072 103 L CA 1.157 55.853 54.840 -0.239 0.000 0.744 103 L CB -0.472 41.548 42.059 -0.066 0.000 0.895 103 L HN 0.258 nan 8.230 nan 0.000 0.433 104 V N -0.108 119.737 119.914 -0.115 0.000 2.287 104 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 104 V C 2.608 178.636 176.094 -0.110 0.000 1.053 104 V CA 1.919 64.163 62.300 -0.093 0.000 1.027 104 V CB -0.612 31.185 31.823 -0.044 0.000 0.646 104 V HN 0.420 nan 8.190 nan 0.000 0.447 105 R N 0.289 120.729 120.500 -0.099 0.000 2.193 105 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 105 R C 1.925 178.148 176.300 -0.128 0.000 1.110 105 R CA 1.244 57.292 56.100 -0.087 0.000 0.988 105 R CB -0.269 30.003 30.300 -0.045 0.000 0.871 105 R HN 0.472 nan 8.270 nan 0.000 0.458 106 Q N -0.804 118.862 119.800 -0.224 0.000 2.280 106 Q HA 0.241 4.581 4.340 -0.000 0.000 0.201 106 Q C 0.498 176.349 176.000 -0.249 0.000 0.890 106 Q CA 0.652 56.297 55.803 -0.262 0.000 0.947 106 Q CB 0.817 29.277 28.738 -0.464 0.000 1.081 106 Q HN 0.508 nan 8.270 nan 0.000 0.502 107 G N 1.398 110.068 108.800 -0.217 0.000 2.176 107 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 107 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 107 G C 0.508 175.254 174.900 -0.256 0.000 1.024 107 G CA 0.396 45.366 45.100 -0.217 0.000 0.755 107 G HN 0.417 nan 8.290 nan 0.000 0.507 108 L N -0.788 120.288 121.223 -0.246 0.000 2.693 108 L HA 0.642 4.982 4.340 -0.000 0.000 0.235 108 L C 1.211 178.007 176.870 -0.123 0.000 1.127 108 L CA 0.715 55.436 54.840 -0.199 0.000 0.914 108 L CB 0.324 42.227 42.059 -0.261 0.000 1.193 108 L HN 0.597 nan 8.230 nan 0.000 0.502 109 A N -0.145 122.605 122.820 -0.117 0.000 2.594 109 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 109 A C -1.188 176.361 177.584 -0.060 0.000 1.071 109 A CA -0.614 51.383 52.037 -0.067 0.000 0.685 109 A CB 1.557 20.526 19.000 -0.052 0.000 1.285 109 A HN -0.015 nan 8.150 nan 0.000 0.405 110 K N 0.766 121.146 120.400 -0.034 0.000 2.270 110 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 110 K C -0.829 175.769 176.600 -0.004 0.000 0.936 110 K CA -0.719 55.555 56.287 -0.022 0.000 0.809 110 K CB 2.172 34.664 32.500 -0.013 0.000 1.131 110 K HN 0.474 nan 8.250 nan 0.000 0.427 111 V N 2.864 122.780 119.914 0.004 0.000 2.585 111 V HA 0.044 4.164 4.120 -0.000 0.000 0.296 111 V C 0.523 176.635 176.094 0.031 0.000 1.035 111 V CA -0.310 62.000 62.300 0.018 0.000 1.084 111 V CB 0.744 32.578 31.823 0.019 0.000 0.953 111 V HN 0.888 nan 8.190 nan 0.000 0.483 112 A N 4.964 127.802 122.820 0.030 0.000 2.407 112 A HA 0.416 4.736 4.320 -0.000 0.000 0.248 112 A C -0.413 177.205 177.584 0.057 0.000 1.082 112 A CA -0.151 51.912 52.037 0.044 0.000 0.785 112 A CB 0.035 19.050 19.000 0.025 0.000 1.020 112 A HN 0.807 nan 8.150 nan 0.000 0.489 121 H N -0.315 118.601 119.070 -0.256 0.000 2.519 121 H HA 0.369 4.925 4.556 -0.000 0.000 0.289 121 H C 1.803 177.105 175.328 -0.043 0.000 1.040 121 H CA 0.141 56.110 56.048 -0.132 0.000 1.165 121 H CB 0.478 30.243 29.762 0.005 0.000 1.462 121 H HN 0.684 nan 8.280 nan 0.000 0.555 122 E N 1.311 121.516 120.200 0.007 0.000 2.051 122 E HA -0.271 4.078 4.350 -0.000 0.000 0.192 122 E C 1.986 178.603 176.600 0.030 0.000 0.991 122 E CA 1.058 57.470 56.400 0.020 0.000 0.799 122 E CB 0.191 29.891 29.700 -0.000 0.000 0.748 122 E HN 0.575 nan 8.360 nan 0.000 0.449 123 Q N -0.437 119.379 119.800 0.026 0.000 2.096 123 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 123 Q C 2.148 178.200 176.000 0.088 0.000 0.982 123 Q CA 2.009 57.839 55.803 0.044 0.000 0.850 123 Q CB -0.224 28.535 28.738 0.036 0.000 0.901 123 Q HN 0.353 nan 8.270 nan 0.000 0.422 124 H N 0.033 119.116 119.070 0.021 0.000 2.357 124 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 124 H C 1.796 177.135 175.328 0.019 0.000 1.082 124 H CA 1.757 57.821 56.048 0.026 0.000 1.342 124 H CB -0.271 29.516 29.762 0.042 0.000 1.389 124 H HN 0.262 nan 8.280 nan 0.000 0.511 125 L N -0.070 121.081 121.223 -0.121 0.000 2.046 125 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 125 L C 2.677 179.486 176.870 -0.102 0.000 1.077 125 L CA 1.405 56.142 54.840 -0.172 0.000 0.747 125 L CB -0.313 41.718 42.059 -0.047 0.000 0.896 125 L HN 0.286 nan 8.230 nan 0.000 0.432 126 R N -0.118 120.356 120.500 -0.042 0.000 2.148 126 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 126 R C 2.188 178.460 176.300 -0.047 0.000 1.088 126 R CA 0.678 56.763 56.100 -0.025 0.000 0.985 126 R CB -0.218 30.078 30.300 -0.006 0.000 0.880 126 R HN 0.355 nan 8.270 nan 0.000 0.451 127 K N 0.643 121.014 120.400 -0.049 0.000 2.032 127 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 127 K C 2.151 178.711 176.600 -0.066 0.000 1.048 127 K CA 1.823 58.087 56.287 -0.039 0.000 0.927 127 K CB 0.032 32.536 32.500 0.007 0.000 0.712 127 K HN 0.031 nan 8.250 nan 0.000 0.441 128 S N 0.669 116.304 115.700 -0.110 0.000 2.382 128 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 128 S C 1.794 176.362 174.600 -0.053 0.000 1.027 128 S CA 1.185 59.330 58.200 -0.091 0.000 0.991 128 S CB -0.153 62.964 63.200 -0.138 0.000 0.823 128 S HN 0.383 nan 8.310 nan 0.000 0.469 129 E N 1.270 121.447 120.200 -0.039 0.000 2.077 129 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 129 E C 2.141 178.639 176.600 -0.170 0.000 0.989 129 E CA 0.986 57.385 56.400 -0.002 0.000 0.800 129 E CB -0.227 29.508 29.700 0.058 0.000 0.746 129 E HN 0.484 nan 8.360 nan 0.000 0.452 130 A N 0.712 123.430 122.820 -0.170 0.000 1.902 130 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 130 A C 2.121 179.582 177.584 -0.204 0.000 1.181 130 A CA 1.749 53.653 52.037 -0.223 0.000 0.623 130 A CB -0.581 18.335 19.000 -0.140 0.000 0.818 130 A HN 0.263 nan 8.150 nan 0.000 0.443 131 Q N -0.261 119.463 119.800 -0.126 0.000 2.119 131 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 131 Q C 2.008 177.957 176.000 -0.085 0.000 0.972 131 Q CA 1.949 57.699 55.803 -0.088 0.000 0.847 131 Q CB -0.591 28.119 28.738 -0.048 0.000 0.903 131 Q HN 0.568 nan 8.270 nan 0.000 0.433 132 A N -0.005 122.770 122.820 -0.076 0.000 2.014 132 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 132 A C 1.993 179.519 177.584 -0.098 0.000 1.163 132 A CA 1.425 53.468 52.037 0.009 0.000 0.652 132 A CB -0.406 18.693 19.000 0.164 0.000 0.808 132 A HN 0.343 nan 8.150 nan 0.000 0.449 133 K N 0.073 120.187 120.400 -0.476 0.000 2.076 133 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 133 K C 2.144 178.571 176.600 -0.289 0.000 1.051 133 K CA 1.398 57.230 56.287 -0.759 0.000 0.949 133 K CB -0.181 31.635 32.500 -1.139 0.000 0.726 133 K HN 0.398 nan 8.250 nan 0.000 0.443 134 K N 1.198 121.469 120.400 -0.216 0.000 2.001 134 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 134 K C 1.426 177.990 176.600 -0.060 0.000 1.050 134 K CA 2.158 58.375 56.287 -0.117 0.000 0.934 134 K CB -0.077 32.367 32.500 -0.093 0.000 0.718 134 K HN 0.233 nan 8.250 nan 0.000 0.443 135 E N 0.808 120.985 120.200 -0.039 0.000 2.515 135 E HA -0.101 4.249 4.350 -0.000 0.000 0.201 135 E C -0.487 176.132 176.600 0.031 0.000 1.071 135 E CA 0.321 56.721 56.400 -0.001 0.000 0.880 135 E CB -0.076 29.630 29.700 0.010 0.000 0.828 135 E HN 0.262 nan 8.360 nan 0.000 0.540 136 K N 0.769 121.194 120.400 0.041 0.000 3.278 136 K HA -0.198 4.122 4.320 -0.000 0.000 0.270 136 K C -0.756 175.936 176.600 0.153 0.000 0.955 136 K CA -0.000 56.356 56.287 0.116 0.000 0.723 136 K CB -0.988 31.560 32.500 0.080 0.000 1.382 136 K HN 0.039 nan 8.250 nan 0.000 0.461 137 L N 1.639 122.983 121.223 0.202 0.000 2.349 137 L HA 0.178 4.518 4.340 -0.000 0.000 0.275 137 L C 1.617 178.579 176.870 0.153 0.000 1.115 137 L CA 0.244 55.182 54.840 0.163 0.000 0.820 137 L CB 0.547 42.702 42.059 0.159 0.000 1.135 137 L HN 0.394 nan 8.230 nan 0.000 0.445 138 N N 2.627 121.366 118.700 0.066 0.000 1.977 138 N HA -0.403 4.337 4.740 -0.000 0.000 0.143 138 N C 1.485 176.967 175.510 -0.046 0.000 0.258 138 N CA 2.790 55.843 53.050 0.005 0.000 1.439 138 N CB -0.816 37.662 38.487 -0.016 0.000 1.267 138 N HN 0.603 nan 8.380 nan 0.000 0.420 139 I N -0.008 120.468 120.570 -0.157 0.000 2.226 139 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 139 I C 1.718 177.648 176.117 -0.313 0.000 1.100 139 I CA 1.523 62.617 61.300 -0.344 0.000 1.374 139 I CB -0.263 37.365 38.000 -0.620 0.000 1.057 139 I HN 0.372 nan 8.210 nan 0.000 0.413 140 W N 0.949 122.245 121.300 -0.006 0.000 3.256 140 W HA 0.088 4.748 4.660 -0.000 0.000 0.269 140 W C 1.777 178.293 176.519 -0.005 0.000 1.310 140 W CA -0.301 57.041 57.345 -0.006 0.000 1.673 140 W CB -0.483 28.973 29.460 -0.007 0.000 1.115 140 W HN 0.040 nan 8.180 nan 0.000 0.686 141 S N 0.000 115.795 115.700 0.158 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.261 58.200 0.101 0.000 1.107 141 S CB 0.000 63.233 63.200 0.055 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517