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 2e0m_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSLYcNLMM LLRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVEDST 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 2.033 122.242 120.200 0.016 0.000 2.393 2 E HA 0.507 4.857 4.350 0.000 0.000 0.273 2 E C -1.023 175.593 176.600 0.027 0.000 0.918 2 E CA -0.915 55.498 56.400 0.022 0.000 0.773 2 E CB 1.799 31.513 29.700 0.023 0.000 1.275 2 E HN 0.477 nan 8.360 nan 0.000 0.451 3 S N 0.975 116.695 115.700 0.034 0.000 2.669 3 S HA 0.299 4.769 4.470 0.000 0.000 0.270 3 S C 0.977 175.609 174.600 0.052 0.000 1.225 3 S CA -0.650 57.572 58.200 0.037 0.000 0.991 3 S CB 1.538 64.759 63.200 0.035 0.000 0.987 3 S HN 0.639 nan 8.310 nan 0.000 0.552 4 R N 0.591 121.122 120.500 0.052 0.000 2.091 4 R HA -0.106 4.234 4.340 0.000 0.000 0.238 4 R C 2.528 178.893 176.300 0.109 0.000 1.136 4 R CA 1.474 57.619 56.100 0.075 0.000 0.959 4 R CB -1.059 29.273 30.300 0.053 0.000 0.856 4 R HN 0.829 nan 8.270 nan 0.000 0.437 5 A N 1.304 124.168 122.820 0.073 0.000 1.930 5 A HA -0.195 4.125 4.320 0.000 0.000 0.217 5 A C 2.074 179.748 177.584 0.150 0.000 1.175 5 A CA 1.477 53.565 52.037 0.085 0.000 0.627 5 A CB -0.238 18.780 19.000 0.029 0.000 0.815 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 K N 0.401 120.864 120.400 0.106 0.000 2.057 6 K HA -0.099 4.221 4.320 0.000 0.000 0.206 6 K C 2.008 178.668 176.600 0.099 0.000 1.050 6 K CA 1.922 58.266 56.287 0.095 0.000 0.935 6 K CB -0.267 32.268 32.500 0.059 0.000 0.715 6 K HN 0.437 nan 8.250 nan 0.000 0.439 7 K N -0.754 119.705 120.400 0.100 0.000 2.063 7 K HA -0.172 4.148 4.320 0.000 0.000 0.208 7 K C 2.041 178.697 176.600 0.094 0.000 1.048 7 K CA 1.556 57.887 56.287 0.073 0.000 0.928 7 K CB -0.345 32.199 32.500 0.075 0.000 0.713 7 K HN 0.192 nan 8.250 nan 0.000 0.442 8 F N 2.058 122.047 119.950 0.065 0.000 2.095 8 F HA -0.247 4.280 4.527 0.000 0.000 0.298 8 F C 2.180 178.038 175.800 0.097 0.000 1.104 8 F CA 1.769 59.855 58.000 0.144 0.000 1.232 8 F CB -0.103 38.978 39.000 0.135 0.000 0.987 8 F HN 0.143 nan 8.300 nan 0.000 0.475 9 Q N -0.154 119.780 119.800 0.223 0.000 2.050 9 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 9 Q C 2.401 178.378 176.000 -0.039 0.000 0.980 9 Q CA 1.835 57.701 55.803 0.106 0.000 0.840 9 Q CB -0.417 28.411 28.738 0.150 0.000 0.898 9 Q HN 0.433 nan 8.270 nan 0.000 0.424 10 R N 0.798 121.273 120.500 -0.041 0.000 2.081 10 R HA -0.184 4.157 4.340 0.000 0.000 0.235 10 R C 2.020 178.221 176.300 -0.166 0.000 1.131 10 R CA 1.691 57.749 56.100 -0.069 0.000 0.960 10 R CB 0.065 30.334 30.300 -0.052 0.000 0.856 10 R HN 0.333 nan 8.270 nan 0.000 0.436 11 Q N -1.642 117.941 119.800 -0.363 0.000 2.269 11 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 11 Q C 1.028 176.356 176.000 -1.120 0.000 0.946 11 Q CA 0.834 56.194 55.803 -0.738 0.000 0.877 11 Q CB 0.434 28.603 28.738 -0.949 0.000 0.963 11 Q HN 0.578 nan 8.270 nan 0.000 0.472 12 H N -2.108 116.604 119.070 -0.596 0.000 3.440 12 H HA 0.245 4.801 4.556 0.000 0.000 0.259 12 H C 0.080 175.173 175.328 -0.391 0.000 1.120 12 H CA -0.001 55.595 56.048 -0.754 0.000 1.191 12 H CB 0.921 29.997 29.762 -1.144 0.000 1.537 12 H HN 0.092 nan 8.280 nan 0.000 0.547 13 M N 1.447 120.978 119.600 -0.114 0.000 2.209 13 M HA 0.200 4.680 4.480 0.000 0.000 0.355 13 M C -0.477 175.863 176.300 0.066 0.000 1.171 13 M CA -0.215 55.096 55.300 0.018 0.000 1.069 13 M CB 1.437 34.075 32.600 0.063 0.000 1.622 13 M HN -0.024 nan 8.290 nan 0.000 0.459 14 D N 1.023 121.428 120.400 0.009 0.000 2.552 14 D HA 0.322 4.962 4.640 0.000 0.000 0.285 14 D C 0.285 176.579 176.300 -0.010 0.000 1.206 14 D CA 0.009 53.979 54.000 -0.050 0.000 0.826 14 D CB 0.761 41.449 40.800 -0.186 0.000 1.179 14 D HN 0.428 nan 8.370 nan 0.000 0.508 15 S N 0.524 116.247 115.700 0.037 0.000 2.402 15 S HA -0.067 4.403 4.470 0.000 0.000 0.229 15 S C 0.907 175.549 174.600 0.070 0.000 1.021 15 S CA 0.642 58.882 58.200 0.066 0.000 0.974 15 S CB 0.222 63.460 63.200 0.064 0.000 0.800 15 S HN 0.451 nan 8.310 nan 0.000 0.484 16 D N 1.047 121.480 120.400 0.056 0.000 2.368 16 D HA 0.262 4.902 4.640 0.000 0.000 0.218 16 D C -0.168 176.164 176.300 0.052 0.000 1.112 16 D CA 0.144 54.171 54.000 0.044 0.000 0.834 16 D CB 0.588 41.403 40.800 0.026 0.000 0.953 16 D HN 0.162 nan 8.370 nan 0.000 0.505 17 S N -0.226 115.537 115.700 0.105 0.000 2.638 17 S HA 0.293 4.764 4.470 0.000 0.000 0.298 17 S C 0.130 174.764 174.600 0.056 0.000 1.111 17 S CA -0.604 57.671 58.200 0.126 0.000 1.027 17 S CB 2.362 65.717 63.200 0.259 0.000 1.064 17 S HN 0.055 nan 8.310 nan 0.000 0.525 18 S N 1.714 117.378 115.700 -0.060 0.000 2.558 18 S HA 0.123 4.594 4.470 0.000 0.000 0.288 18 S C -1.672 172.631 174.600 -0.496 0.000 1.318 18 S CA -0.974 57.101 58.200 -0.209 0.000 1.056 18 S CB 0.242 63.343 63.200 -0.165 0.000 0.853 18 S HN 0.366 nan 8.310 nan 0.000 0.505 19 P HA -0.023 nan 4.420 nan 0.000 0.215 19 P C 0.319 177.271 177.300 -0.580 0.000 1.157 19 P CA 0.722 63.364 63.100 -0.764 0.000 0.863 19 P CB 0.057 31.257 31.700 -0.833 0.000 0.787 20 S N 0.414 115.898 115.700 -0.359 0.000 3.530 20 S HA 0.191 4.661 4.470 0.000 0.000 0.279 20 S C 0.001 174.449 174.600 -0.254 0.000 1.280 20 S CA -0.405 57.653 58.200 -0.237 0.000 0.946 20 S CB -1.408 61.710 63.200 -0.135 0.000 1.501 20 S HN -0.026 nan 8.310 nan 0.000 0.498 21 S N 3.565 119.049 115.700 -0.361 0.000 2.546 21 S HA 0.088 4.558 4.470 0.000 0.000 0.290 21 S C 0.805 175.329 174.600 -0.126 0.000 1.290 21 S CA -0.451 57.530 58.200 -0.365 0.000 1.069 21 S CB 0.498 63.292 63.200 -0.677 0.000 0.846 21 S HN 0.894 nan 8.310 nan 0.000 0.495 22 S N 2.551 118.234 115.700 -0.029 0.000 2.596 22 S HA 0.093 4.563 4.470 0.000 0.000 0.260 22 S C 1.567 176.205 174.600 0.063 0.000 1.336 22 S CA -0.194 58.018 58.200 0.019 0.000 0.993 22 S CB 0.502 63.723 63.200 0.034 0.000 0.923 22 S HN 0.833 nan 8.310 nan 0.000 0.567 23 S N 0.762 116.494 115.700 0.052 0.000 2.442 23 S HA -0.043 4.427 4.470 0.000 0.000 0.236 23 S C 1.429 176.084 174.600 0.092 0.000 1.007 23 S CA 0.766 59.006 58.200 0.067 0.000 0.965 23 S CB -0.817 62.410 63.200 0.046 0.000 0.773 23 S HN 0.664 nan 8.310 nan 0.000 0.504 24 L N -0.381 120.894 121.223 0.088 0.000 2.567 24 L HA 0.232 4.572 4.340 0.000 0.000 0.225 24 L C 2.148 179.069 176.870 0.086 0.000 1.119 24 L CA 0.209 55.094 54.840 0.077 0.000 0.871 24 L CB -0.427 41.658 42.059 0.043 0.000 1.036 24 L HN 0.299 nan 8.230 nan 0.000 0.459 25 Y N 0.455 120.745 120.300 -0.016 0.000 2.081 25 Y HA -0.394 4.156 4.550 0.000 0.000 0.280 25 Y C 2.631 178.482 175.900 -0.082 0.000 1.163 25 Y CA 2.120 60.186 58.100 -0.056 0.000 1.135 25 Y CB -0.425 38.006 38.460 -0.049 0.000 0.970 25 Y HN 0.151 nan 8.280 nan 0.000 0.498 26 c N 0.843 119.508 118.600 0.108 0.000 2.429 26 c HA -0.181 4.389 4.570 0.000 0.000 0.277 26 c C 2.478 176.508 174.090 -0.100 0.000 1.262 26 c CA 1.245 57.557 56.329 -0.029 0.000 1.733 26 c CB -1.480 41.120 42.510 0.152 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 1.134 119.871 118.700 0.061 0.000 2.061 27 N HA -0.113 4.628 4.740 0.000 0.000 0.193 27 N C 1.369 176.861 175.510 -0.031 0.000 1.030 27 N CA 1.355 54.464 53.050 0.100 0.000 0.856 27 N CB -0.517 38.027 38.487 0.094 0.000 1.023 27 N HN 0.303 nan 8.380 nan 0.000 0.424 28 L N 0.232 121.382 121.223 -0.122 0.000 2.044 28 L HA 0.068 4.408 4.340 0.000 0.000 0.205 28 L C 2.231 178.943 176.870 -0.264 0.000 1.075 28 L CA 1.155 55.895 54.840 -0.166 0.000 0.747 28 L CB -0.567 41.390 42.059 -0.171 0.000 0.903 28 L HN 0.159 nan 8.230 nan 0.000 0.435 29 M N -1.685 117.632 119.600 -0.472 0.000 2.132 29 M HA -0.131 4.349 4.480 0.000 0.000 0.263 29 M C 2.198 178.322 176.300 -0.292 0.000 1.065 29 M CA 1.391 56.331 55.300 -0.601 0.000 1.122 29 M CB -0.755 31.047 32.600 -1.330 0.000 1.365 29 M HN 0.217 nan 8.290 nan 0.000 0.411 30 M N -0.119 119.339 119.600 -0.236 0.000 2.159 30 M HA -0.144 4.336 4.480 0.000 0.000 0.263 30 M C 2.271 178.522 176.300 -0.081 0.000 1.063 30 M CA 1.296 56.491 55.300 -0.175 0.000 1.110 30 M CB -1.536 30.747 32.600 -0.528 0.000 1.374 30 M HN 0.255 nan 8.290 nan 0.000 0.411 31 L N 0.463 121.645 121.223 -0.069 0.000 2.027 31 L HA -0.079 4.261 4.340 0.000 0.000 0.206 31 L C 2.112 178.957 176.870 -0.042 0.000 1.074 31 L CA 1.656 56.483 54.840 -0.022 0.000 0.745 31 L CB -0.819 41.231 42.059 -0.015 0.000 0.898 31 L HN 0.198 nan 8.230 nan 0.000 0.433 32 L N -0.513 120.658 121.223 -0.087 0.000 2.201 32 L HA -0.092 4.248 4.340 0.000 0.000 0.212 32 L C 1.863 178.695 176.870 -0.063 0.000 1.105 32 L CA 0.609 55.399 54.840 -0.084 0.000 0.775 32 L CB -0.385 41.597 42.059 -0.130 0.000 0.913 32 L HN 0.220 nan 8.230 nan 0.000 0.440 33 R N 0.090 120.557 120.500 -0.056 0.000 2.388 33 R HA 0.125 4.465 4.340 0.000 0.000 0.247 33 R C 0.050 176.330 176.300 -0.032 0.000 0.931 33 R CA -0.057 56.024 56.100 -0.031 0.000 1.082 33 R CB -0.766 29.547 30.300 0.022 0.000 1.135 33 R HN 0.389 nan 8.270 nan 0.000 0.525 34 N N -0.145 118.542 118.700 -0.022 0.000 2.741 34 N HA -0.180 4.560 4.740 0.000 0.000 0.250 34 N C 0.223 175.727 175.510 -0.010 0.000 1.115 34 N CA 0.579 53.625 53.050 -0.007 0.000 0.724 34 N CB -0.759 37.722 38.487 -0.009 0.000 1.090 34 N HN 0.187 nan 8.380 nan 0.000 0.558 35 M N -0.326 119.263 119.600 -0.018 0.000 2.505 35 M HA 0.049 4.529 4.480 0.000 0.000 0.230 35 M C 1.195 177.527 176.300 0.053 0.000 1.153 35 M CA 0.798 56.084 55.300 -0.024 0.000 0.997 35 M CB 0.181 32.724 32.600 -0.095 0.000 1.606 35 M HN 0.296 nan 8.290 nan 0.000 0.481 36 T N -3.565 111.047 114.554 0.098 0.000 3.231 36 T HA 0.243 4.593 4.350 0.000 0.000 0.292 36 T C 0.217 175.071 174.700 0.258 0.000 1.001 36 T CA -0.515 61.710 62.100 0.208 0.000 0.920 36 T CB 0.291 69.303 68.868 0.240 0.000 1.140 36 T HN 0.027 nan 8.240 nan 0.000 0.525 37 Q N 1.147 121.031 119.800 0.140 0.000 2.296 37 Q HA 0.538 4.879 4.340 0.000 0.000 0.257 37 Q C 1.333 177.322 176.000 -0.019 0.000 0.942 37 Q CA 0.810 56.695 55.803 0.136 0.000 0.939 37 Q CB 1.080 29.857 28.738 0.065 0.000 1.198 37 Q HN 0.589 nan 8.270 nan 0.000 0.429 38 G N 3.231 111.956 108.800 -0.125 0.000 2.498 38 G HA2 -0.294 3.666 3.960 0.000 0.000 0.229 38 G HA3 -0.294 3.666 3.960 0.000 0.000 0.229 38 G C 0.167 174.297 174.900 -1.283 0.000 1.156 38 G CA 0.508 45.285 45.100 -0.538 0.000 0.680 38 G HN 0.655 nan 8.290 nan 0.000 0.512 39 R N -1.017 118.982 120.500 -0.836 0.000 2.692 39 R HA 0.563 4.903 4.340 0.000 0.000 0.269 39 R C -1.000 175.259 176.300 -0.067 0.000 1.030 39 R CA -0.327 55.393 56.100 -0.634 0.000 0.882 39 R CB 0.371 30.469 30.300 -0.337 0.000 1.250 39 R HN 0.364 nan 8.270 nan 0.000 0.465 40 c N 2.058 120.729 118.600 0.119 0.000 2.540 40 c HA 0.205 4.775 4.570 0.000 0.000 0.377 40 c C 0.778 174.959 174.090 0.151 0.000 1.274 40 c CA -0.289 56.165 56.329 0.208 0.000 1.718 40 c CB -0.577 42.017 42.510 0.140 0.000 2.391 40 c HN 0.684 nan 8.230 nan 0.000 0.565 41 K N 4.804 125.306 120.400 0.170 0.000 2.472 41 K HA 0.007 4.327 4.320 0.000 0.000 0.280 41 K C -1.508 175.217 176.600 0.208 0.000 1.028 41 K CA -0.587 55.770 56.287 0.117 0.000 1.045 41 K CB 0.699 33.222 32.500 0.038 0.000 0.902 41 K HN 0.367 nan 8.250 nan 0.000 0.478 42 P HA -0.109 nan 4.420 nan 0.000 0.216 42 P C -0.521 176.889 177.300 0.183 0.000 1.153 42 P CA 0.628 63.806 63.100 0.129 0.000 0.848 42 P CB 0.340 32.082 31.700 0.069 0.000 0.787 43 V N -1.161 118.833 119.914 0.132 0.000 2.888 43 V HA 0.528 4.648 4.120 0.000 0.000 0.309 43 V C -0.841 175.262 176.094 0.015 0.000 1.114 43 V CA -0.598 61.762 62.300 0.101 0.000 0.940 43 V CB 2.170 34.038 31.823 0.076 0.000 1.021 43 V HN -0.051 nan 8.190 nan 0.000 0.426 44 N N 0.656 119.323 118.700 -0.056 0.000 2.446 44 N HA 0.584 5.324 4.740 0.000 0.000 0.272 44 N C -1.352 173.980 175.510 -0.297 0.000 1.127 44 N CA -0.282 52.633 53.050 -0.224 0.000 0.896 44 N CB 2.449 40.692 38.487 -0.406 0.000 1.658 44 N HN 0.641 nan 8.380 nan 0.000 0.483 45 T N 2.378 116.664 114.554 -0.447 0.000 2.797 45 T HA 0.528 4.878 4.350 0.000 0.000 0.279 45 T C -1.024 173.276 174.700 -0.667 0.000 0.991 45 T CA -0.144 61.640 62.100 -0.528 0.000 0.979 45 T CB 0.139 68.508 68.868 -0.831 0.000 0.943 45 T HN 0.247 nan 8.240 nan 0.000 0.444 46 F N 1.650 121.452 119.950 -0.248 0.000 2.450 46 F HA 0.597 5.124 4.527 0.000 0.000 0.332 46 F C 0.065 175.700 175.800 -0.275 0.000 1.093 46 F CA -0.997 56.847 58.000 -0.259 0.000 1.003 46 F CB 1.483 40.378 39.000 -0.175 0.000 1.151 46 F HN 0.165 nan 8.300 nan 0.000 0.474 47 V N 2.439 122.320 119.914 -0.055 0.000 2.384 47 V HA 0.219 4.339 4.120 0.000 0.000 0.287 47 V C -0.748 175.318 176.094 -0.047 0.000 1.020 47 V CA -0.921 61.386 62.300 0.011 0.000 0.850 47 V CB 0.996 32.892 31.823 0.121 0.000 0.987 47 V HN 0.642 nan 8.190 nan 0.000 0.436 48 H N 3.325 122.469 119.070 0.123 0.000 2.588 48 H HA 0.504 5.060 4.556 0.000 0.000 0.223 48 H C -0.078 175.310 175.328 0.100 0.000 1.804 48 H CA -0.110 55.989 56.048 0.086 0.000 1.269 48 H CB 0.047 29.823 29.762 0.023 0.000 1.670 48 H HN 0.563 nan 8.280 nan 0.000 0.539 49 E N 0.776 121.079 120.200 0.172 0.000 2.429 49 E HA 0.300 4.651 4.350 0.000 0.000 0.276 49 E C -2.769 173.900 176.600 0.116 0.000 0.953 49 E CA -2.479 54.009 56.400 0.148 0.000 0.787 49 E CB 1.552 31.341 29.700 0.148 0.000 1.307 49 E HN 0.117 nan 8.360 nan 0.000 0.458 50 P HA -0.010 nan 4.420 nan 0.000 0.266 50 P C 1.018 178.377 177.300 0.099 0.000 1.195 50 P CA -0.148 63.004 63.100 0.086 0.000 0.768 50 P CB 0.521 32.264 31.700 0.072 0.000 0.838 51 L N 5.629 126.910 121.223 0.096 0.000 2.021 51 L HA -0.194 4.146 4.340 0.000 0.000 0.215 51 L C 2.137 179.068 176.870 0.101 0.000 1.074 51 L CA 1.942 56.848 54.840 0.110 0.000 0.760 51 L CB -1.176 40.943 42.059 0.099 0.000 0.889 51 L HN 0.224 nan 8.230 nan 0.000 0.433 52 V N -0.263 119.701 119.914 0.083 0.000 2.392 52 V HA -0.301 3.819 4.120 0.000 0.000 0.249 52 V C 2.119 178.265 176.094 0.086 0.000 1.059 52 V CA 2.368 64.716 62.300 0.079 0.000 1.051 52 V CB -0.565 31.296 31.823 0.062 0.000 0.658 52 V HN 0.588 nan 8.190 nan 0.000 0.455 53 D N -0.323 120.129 120.400 0.086 0.000 2.117 53 D HA -0.118 4.522 4.640 0.000 0.000 0.198 53 D C 2.165 178.521 176.300 0.094 0.000 0.982 53 D CA 1.642 55.694 54.000 0.087 0.000 0.828 53 D CB -0.344 40.507 40.800 0.085 0.000 0.967 53 D HN 0.448 nan 8.370 nan 0.000 0.464 54 V N 0.965 120.946 119.914 0.111 0.000 2.307 54 V HA -0.232 3.888 4.120 0.000 0.000 0.245 54 V C 2.464 178.589 176.094 0.051 0.000 1.045 54 V CA 1.492 63.864 62.300 0.120 0.000 1.024 54 V CB -0.577 31.374 31.823 0.212 0.000 0.651 54 V HN 0.173 nan 8.190 nan 0.000 0.449 55 Q N 0.126 119.957 119.800 0.051 0.000 2.135 55 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 55 Q C 2.057 178.081 176.000 0.040 0.000 0.981 55 Q CA 1.602 57.409 55.803 0.007 0.000 0.856 55 Q CB -0.298 28.479 28.738 0.065 0.000 0.902 55 Q HN 0.594 nan 8.270 nan 0.000 0.425 56 N N -0.052 118.722 118.700 0.123 0.000 2.453 56 N HA -0.084 4.656 4.740 0.000 0.000 0.183 56 N C 1.573 177.155 175.510 0.119 0.000 1.041 56 N CA 0.523 53.712 53.050 0.231 0.000 0.900 56 N CB -0.020 38.567 38.487 0.168 0.000 0.961 56 N HN 0.059 nan 8.380 nan 0.000 0.443 57 V N 0.280 120.197 119.914 0.005 0.000 2.568 57 V HA -0.243 3.877 4.120 0.000 0.000 0.253 57 V C 2.151 178.122 176.094 -0.204 0.000 1.072 57 V CA 1.017 63.300 62.300 -0.029 0.000 1.084 57 V CB -0.708 31.113 31.823 -0.003 0.000 0.676 57 V HN 0.376 nan 8.190 nan 0.000 0.469 58 c N -0.404 117.901 118.600 -0.493 0.000 2.413 58 c HA -0.093 4.477 4.570 0.000 0.000 0.292 58 c C 1.841 175.093 174.090 -1.396 0.000 1.435 58 c CA 0.745 56.403 56.329 -1.118 0.000 1.791 58 c CB -1.715 40.068 42.510 -1.211 0.000 1.784 58 c HN 0.614 nan 8.230 nan 0.000 0.548 59 F N -0.536 119.254 119.950 -0.267 0.000 2.683 59 F HA 0.209 4.736 4.527 0.000 0.000 0.306 59 F C 1.462 177.240 175.800 -0.036 0.000 1.102 59 F CA -0.337 57.576 58.000 -0.145 0.000 1.244 59 F CB -0.178 38.777 39.000 -0.075 0.000 1.029 59 F HN 0.247 nan 8.300 nan 0.000 0.545 60 Q N 0.125 119.978 119.800 0.088 0.000 3.042 60 Q HA 0.184 4.524 4.340 0.000 0.000 0.201 60 Q C 0.041 176.176 176.000 0.225 0.000 1.156 60 Q CA -0.824 55.070 55.803 0.152 0.000 0.440 60 Q CB 0.306 29.119 28.738 0.125 0.000 5.406 60 Q HN 0.115 nan 8.270 nan 0.000 0.316 61 E N 1.784 122.096 120.200 0.187 0.000 2.257 61 E HA 0.038 4.388 4.350 0.000 0.000 0.278 61 E C -1.001 175.682 176.600 0.139 0.000 1.049 61 E CA -0.023 56.461 56.400 0.141 0.000 0.876 61 E CB 0.629 30.366 29.700 0.062 0.000 1.035 61 E HN 0.151 nan 8.360 nan 0.000 0.419 62 K N 3.845 124.293 120.400 0.080 0.000 2.379 62 K HA 0.152 4.473 4.320 0.000 0.000 0.284 62 K C -0.489 175.992 176.600 -0.198 0.000 1.044 62 K CA -0.395 55.757 56.287 -0.226 0.000 0.974 62 K CB 0.608 32.998 32.500 -0.183 0.000 0.962 62 K HN 0.388 nan 8.250 nan 0.000 0.474 63 V N 0.179 119.926 119.914 -0.278 0.000 3.130 63 V HA 0.442 4.562 4.120 0.000 0.000 0.310 63 V C -0.323 175.659 176.094 -0.187 0.000 1.158 63 V CA -1.021 61.174 62.300 -0.175 0.000 1.029 63 V CB 1.739 33.486 31.823 -0.126 0.000 1.057 63 V HN 0.668 nan 8.190 nan 0.000 0.436 64 T N 1.918 116.396 114.554 -0.125 0.000 2.870 64 T HA 0.246 4.597 4.350 0.000 0.000 0.300 64 T C 0.292 174.934 174.700 -0.097 0.000 0.989 64 T CA 0.090 62.127 62.100 -0.106 0.000 1.139 64 T CB 0.067 68.891 68.868 -0.073 0.000 0.920 64 T HN 0.961 nan 8.240 nan 0.000 0.537 65 c N 4.408 122.953 118.600 -0.092 0.000 2.703 65 c HA 0.093 4.663 4.570 0.000 0.000 0.411 65 c C 2.306 176.374 174.090 -0.036 0.000 1.290 65 c CA -0.767 55.527 56.329 -0.058 0.000 2.054 65 c CB 0.124 42.602 42.510 -0.054 0.000 2.732 65 c HN 0.872 nan 8.230 nan 0.000 0.650 66 K N 2.406 122.801 120.400 -0.009 0.000 2.113 66 K HA -0.168 4.152 4.320 0.000 0.000 0.208 66 K C 1.444 178.039 176.600 -0.007 0.000 1.047 66 K CA 1.981 58.267 56.287 -0.001 0.000 0.928 66 K CB -0.344 32.172 32.500 0.027 0.000 0.716 66 K HN 0.864 nan 8.250 nan 0.000 0.446 67 N N -0.926 117.766 118.700 -0.014 0.000 2.280 67 N HA 0.013 4.753 4.740 0.000 0.000 0.192 67 N C 0.952 176.443 175.510 -0.032 0.000 1.109 67 N CA 0.940 53.977 53.050 -0.023 0.000 0.855 67 N CB 0.444 38.912 38.487 -0.032 0.000 0.974 67 N HN 0.207 nan 8.380 nan 0.000 0.482 68 G N -0.911 107.867 108.800 -0.037 0.000 2.179 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 68 G C -0.274 174.599 174.900 -0.045 0.000 0.977 68 G CA 0.396 45.473 45.100 -0.039 0.000 0.641 68 G HN 0.547 nan 8.290 nan 0.000 0.533 69 Q N -0.857 118.912 119.800 -0.052 0.000 2.394 69 Q HA 0.668 5.008 4.340 0.000 0.000 0.273 69 Q C 0.474 176.436 176.000 -0.064 0.000 1.089 69 Q CA 0.847 56.619 55.803 -0.053 0.000 0.812 69 Q CB 2.060 30.768 28.738 -0.050 0.000 1.353 69 Q HN 1.827 nan 8.270 nan 0.000 0.438 70 G N 1.857 110.626 108.800 -0.051 0.000 2.757 70 G HA2 -0.178 3.782 3.960 0.000 0.000 0.638 70 G HA3 -0.178 3.782 3.960 0.000 0.000 0.638 70 G C -1.221 173.650 174.900 -0.048 0.000 1.344 70 G CA -0.933 44.139 45.100 -0.046 0.000 0.855 70 G HN 0.530 nan 8.290 nan 0.000 0.537 71 N N -0.252 118.435 118.700 -0.021 0.000 2.476 71 N HA 0.531 5.271 4.740 0.000 0.000 0.257 71 N C -0.458 174.963 175.510 -0.148 0.000 0.970 71 N CA -0.078 52.938 53.050 -0.056 0.000 0.938 71 N CB 1.253 39.848 38.487 0.179 0.000 1.144 71 N HN 0.726 nan 8.380 nan 0.000 0.500 72 c N 2.069 120.437 118.600 -0.386 0.000 2.470 72 c HA 0.640 5.210 4.570 0.000 0.000 0.341 72 c C -0.638 172.997 174.090 -0.758 0.000 1.190 72 c CA -0.585 55.531 56.329 -0.354 0.000 1.904 72 c CB 0.155 42.552 42.510 -0.187 0.000 2.354 72 c HN 0.619 nan 8.230 nan 0.000 0.509 73 Y N 0.297 120.537 120.300 -0.100 0.000 2.504 73 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 73 Y C -0.108 175.740 175.900 -0.085 0.000 1.023 73 Y CA -0.686 57.365 58.100 -0.081 0.000 1.020 73 Y CB 1.334 39.737 38.460 -0.096 0.000 1.282 73 Y HN 0.524 nan 8.280 nan 0.000 0.454 74 K N 2.129 122.574 120.400 0.076 0.000 2.206 74 K HA 0.523 4.844 4.320 0.000 0.000 0.264 74 K C -0.323 176.343 176.600 0.110 0.000 0.967 74 K CA -0.593 55.723 56.287 0.049 0.000 0.844 74 K CB 1.017 33.517 32.500 0.000 0.000 1.099 74 K HN 0.796 nan 8.250 nan 0.000 0.441 75 S N 3.278 119.059 115.700 0.135 0.000 2.560 75 S HA 0.027 4.497 4.470 0.000 0.000 0.284 75 S C 0.753 175.505 174.600 0.252 0.000 1.327 75 S CA -0.503 57.791 58.200 0.155 0.000 1.055 75 S CB 0.789 64.052 63.200 0.104 0.000 0.868 75 S HN 0.680 nan 8.310 nan 0.000 0.506 76 N N 1.740 120.543 118.700 0.170 0.000 2.166 76 N HA -0.062 4.678 4.740 0.000 0.000 0.186 76 N C 0.870 176.517 175.510 0.228 0.000 1.019 76 N CA 1.352 54.507 53.050 0.176 0.000 0.856 76 N CB -0.518 38.035 38.487 0.109 0.000 0.993 76 N HN 0.872 nan 8.380 nan 0.000 0.426 77 S N -1.449 114.296 115.700 0.074 0.000 2.664 77 S HA 0.428 4.898 4.470 0.000 0.000 0.304 77 S C -0.120 174.185 174.600 -0.491 0.000 1.099 77 S CA -0.846 57.293 58.200 -0.102 0.000 1.003 77 S CB 2.435 65.606 63.200 -0.048 0.000 1.092 77 S HN 0.028 nan 8.310 nan 0.000 0.525 78 S N 1.287 116.645 115.700 -0.571 0.000 2.505 78 S HA 0.436 4.906 4.470 0.000 0.000 0.276 78 S C -0.300 174.125 174.600 -0.292 0.000 1.274 78 S CA -0.542 57.319 58.200 -0.565 0.000 1.053 78 S CB -0.689 62.293 63.200 -0.363 0.000 0.919 78 S HN 0.639 nan 8.310 nan 0.000 0.490 79 M N 3.498 122.976 119.600 -0.204 0.000 2.598 79 M HA 0.344 4.824 4.480 0.000 0.000 0.317 79 M C -0.565 175.678 176.300 -0.095 0.000 1.201 79 M CA -0.704 54.539 55.300 -0.093 0.000 0.971 79 M CB 1.234 33.852 32.600 0.030 0.000 1.657 79 M HN 0.678 nan 8.290 nan 0.000 0.470 80 H N 2.238 121.341 119.070 0.054 0.000 2.955 80 H HA 0.357 4.913 4.556 0.000 0.000 0.290 80 H C -0.446 174.992 175.328 0.184 0.000 1.047 80 H CA 0.211 56.305 56.048 0.076 0.000 1.484 80 H CB 0.039 29.827 29.762 0.042 0.000 1.501 80 H HN 0.457 nan 8.280 nan 0.000 0.521 81 I N -0.458 120.268 120.570 0.259 0.000 3.145 81 I HA 0.695 4.866 4.170 0.000 0.000 0.313 81 I C -0.847 175.408 176.117 0.231 0.000 1.122 81 I CA -0.872 60.579 61.300 0.251 0.000 0.987 81 I CB 2.835 40.921 38.000 0.144 0.000 1.236 81 I HN 0.284 nan 8.210 nan 0.000 0.453 82 T N 1.402 116.083 114.554 0.212 0.000 2.928 82 T HA 0.357 4.707 4.350 0.000 0.000 0.296 82 T C -1.269 173.525 174.700 0.157 0.000 1.000 82 T CA -0.376 61.830 62.100 0.176 0.000 0.989 82 T CB 1.297 70.279 68.868 0.190 0.000 1.005 82 T HN 0.528 nan 8.240 nan 0.000 0.442 83 D N 1.592 122.059 120.400 0.111 0.000 2.210 83 D HA 0.461 5.101 4.640 0.000 0.000 0.249 83 D C -0.476 175.908 176.300 0.140 0.000 1.078 83 D CA -0.289 53.763 54.000 0.087 0.000 0.875 83 D CB 0.961 41.804 40.800 0.072 0.000 1.175 83 D HN 0.480 nan 8.370 nan 0.000 0.440 84 c N 2.811 121.488 118.600 0.128 0.000 2.345 84 c HA 0.566 5.136 4.570 0.000 0.000 0.323 84 c C 0.115 174.343 174.090 0.230 0.000 1.276 84 c CA -0.819 55.617 56.329 0.178 0.000 1.543 84 c CB 0.389 42.937 42.510 0.063 0.000 2.211 84 c HN 0.406 nan 8.230 nan 0.000 0.493 85 R N 2.227 122.914 120.500 0.312 0.000 2.513 85 R HA 0.483 4.823 4.340 0.000 0.000 0.301 85 R C -1.012 175.418 176.300 0.216 0.000 0.968 85 R CA -0.824 55.426 56.100 0.251 0.000 0.872 85 R CB 1.635 32.014 30.300 0.132 0.000 1.177 85 R HN 0.602 nan 8.270 nan 0.000 0.444 86 L N 3.031 124.304 121.223 0.082 0.000 2.540 86 L HA 0.018 4.358 4.340 0.000 0.000 0.276 86 L C 0.447 177.213 176.870 -0.174 0.000 1.212 86 L CA 0.704 55.343 54.840 -0.334 0.000 0.893 86 L CB 0.724 42.628 42.059 -0.257 0.000 1.138 86 L HN 0.755 nan 8.230 nan 0.000 0.491 87 T N 1.006 115.432 114.554 -0.212 0.000 2.926 87 T HA 0.061 4.411 4.350 0.000 0.000 0.307 87 T C 1.107 175.760 174.700 -0.078 0.000 1.059 87 T CA 0.124 62.165 62.100 -0.098 0.000 1.122 87 T CB 0.425 69.245 68.868 -0.080 0.000 0.972 87 T HN 0.745 nan 8.240 nan 0.000 0.545 88 N N 2.219 120.895 118.700 -0.041 0.000 2.104 88 N HA -0.060 4.680 4.740 0.000 0.000 0.190 88 N C 2.147 177.639 175.510 -0.031 0.000 1.024 88 N CA 2.063 55.096 53.050 -0.028 0.000 0.853 88 N CB -0.871 37.608 38.487 -0.014 0.000 1.008 88 N HN 0.842 nan 8.380 nan 0.000 0.424 89 G N -0.942 107.838 108.800 -0.034 0.000 2.511 89 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 89 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 89 G C 0.447 175.324 174.900 -0.038 0.000 1.133 89 G CA 0.665 45.748 45.100 -0.029 0.000 0.792 89 G HN 0.519 nan 8.290 nan 0.000 0.539 90 S N 0.174 115.838 115.700 -0.060 0.000 2.601 90 S HA 0.656 5.126 4.470 0.000 0.000 0.271 90 S C -0.039 174.534 174.600 -0.046 0.000 1.305 90 S CA -0.762 57.398 58.200 -0.067 0.000 1.022 90 S CB 1.431 64.564 63.200 -0.112 0.000 0.940 90 S HN 0.618 nan 8.310 nan 0.000 0.525 91 R N 1.014 121.498 120.500 -0.026 0.000 2.698 91 R HA 0.368 4.708 4.340 0.000 0.000 0.275 91 R C -1.457 174.868 176.300 0.042 0.000 1.001 91 R CA -0.989 55.122 56.100 0.018 0.000 0.896 91 R CB 0.345 30.660 30.300 0.025 0.000 1.218 91 R HN 0.626 nan 8.270 nan 0.000 0.462 92 Y N 3.543 123.828 120.300 -0.025 0.000 2.904 92 Y HA -0.024 4.526 4.550 0.000 0.000 0.336 92 Y C -1.175 174.720 175.900 -0.008 0.000 1.263 92 Y CA -0.479 57.615 58.100 -0.010 0.000 1.547 92 Y CB 0.652 39.111 38.460 -0.001 0.000 1.272 92 Y HN 0.586 nan 8.280 nan 0.000 0.596 93 P HA -0.002 nan 4.420 nan 0.000 0.255 93 P C -0.601 176.498 177.300 -0.336 0.000 1.248 93 P CA 0.280 62.758 63.100 -1.036 0.000 0.807 93 P CB 0.044 31.142 31.700 -1.003 0.000 1.150 94 N N 0.876 119.462 118.700 -0.190 0.000 2.402 94 N HA 0.058 4.798 4.740 0.000 0.000 0.259 94 N C -1.066 174.412 175.510 -0.054 0.000 1.167 94 N CA -0.160 52.833 53.050 -0.095 0.000 0.949 94 N CB -0.451 37.990 38.487 -0.077 0.000 1.212 94 N HN -0.025 nan 8.380 nan 0.000 0.493 95 c N 3.618 122.210 118.600 -0.012 0.000 2.258 95 c HA 0.772 5.342 4.570 0.000 0.000 0.321 95 c C 0.514 174.566 174.090 -0.064 0.000 1.168 95 c CA -1.035 55.277 56.329 -0.028 0.000 1.531 95 c CB -1.125 41.492 42.510 0.178 0.000 2.095 95 c HN 0.774 nan 8.230 nan 0.000 0.449 96 A N 3.178 125.865 122.820 -0.222 0.000 2.325 96 A HA 0.902 5.222 4.320 0.000 0.000 0.333 96 A C -1.357 176.005 177.584 -0.370 0.000 1.155 96 A CA -0.292 51.665 52.037 -0.133 0.000 0.814 96 A CB 0.749 19.708 19.000 -0.069 0.000 1.206 96 A HN 0.769 nan 8.150 nan 0.000 0.482 97 Y N 0.134 120.456 120.300 0.037 0.000 2.477 97 Y HA 0.531 5.081 4.550 0.000 0.000 0.347 97 Y C 0.333 176.266 175.900 0.055 0.000 0.981 97 Y CA -0.593 57.538 58.100 0.051 0.000 1.033 97 Y CB 2.111 40.611 38.460 0.067 0.000 1.245 97 Y HN 0.708 nan 8.280 nan 0.000 0.455 98 R N 0.942 121.561 120.500 0.198 0.000 2.297 98 R HA 0.517 4.857 4.340 0.000 0.000 0.308 98 R C -0.799 175.609 176.300 0.179 0.000 1.029 98 R CA -0.476 55.713 56.100 0.147 0.000 0.929 98 R CB 0.929 31.287 30.300 0.096 0.000 1.046 98 R HN 0.525 nan 8.270 nan 0.000 0.461 99 T N 1.136 115.781 114.554 0.152 0.000 2.767 99 T HA 0.224 4.574 4.350 0.000 0.000 0.284 99 T C -0.346 174.414 174.700 0.100 0.000 0.973 99 T CA -0.345 61.849 62.100 0.156 0.000 0.996 99 T CB 1.290 70.257 68.868 0.165 0.000 0.927 99 T HN 0.401 nan 8.240 nan 0.000 0.456 100 S N 5.043 120.799 115.700 0.093 0.000 2.664 100 S HA 0.464 4.934 4.470 0.000 0.000 0.262 100 S C -2.746 171.881 174.600 0.045 0.000 1.229 100 S CA -1.563 56.673 58.200 0.060 0.000 1.151 100 S CB 0.484 63.724 63.200 0.065 0.000 1.054 100 S HN 0.355 nan 8.310 nan 0.000 0.483 101 P HA 0.374 nan 4.420 nan 0.000 0.275 101 P C -0.997 176.315 177.300 0.020 0.000 1.227 101 P CA -0.233 62.862 63.100 -0.008 0.000 0.781 101 P CB 0.678 32.334 31.700 -0.074 0.000 0.906 102 K N 0.476 120.900 120.400 0.041 0.000 2.571 102 K HA 0.483 4.803 4.320 0.000 0.000 0.289 102 K C -1.054 175.562 176.600 0.025 0.000 1.028 102 K CA -0.983 55.325 56.287 0.034 0.000 0.895 102 K CB 1.216 33.739 32.500 0.039 0.000 1.534 102 K HN 0.159 nan 8.250 nan 0.000 0.421 103 E N 1.860 122.050 120.200 -0.016 0.000 2.113 103 E HA 0.377 4.727 4.350 0.000 0.000 0.273 103 E C -0.662 175.914 176.600 -0.039 0.000 0.924 103 E CA -0.719 55.629 56.400 -0.087 0.000 0.764 103 E CB 1.461 31.080 29.700 -0.136 0.000 1.104 103 E HN 0.363 nan 8.360 nan 0.000 0.406 104 R N 1.278 121.760 120.500 -0.031 0.000 2.707 104 R HA 0.347 4.687 4.340 0.000 0.000 0.272 104 R C -0.149 176.134 176.300 -0.028 0.000 1.011 104 R CA -0.780 55.336 56.100 0.026 0.000 0.893 104 R CB 1.272 31.630 30.300 0.096 0.000 1.233 104 R HN 0.549 nan 8.270 nan 0.000 0.464 105 H N 2.438 121.524 119.070 0.027 0.000 2.764 105 H HA 0.229 4.785 4.556 0.000 0.000 0.341 105 H C 0.519 175.863 175.328 0.026 0.000 1.072 105 H CA 0.265 56.327 56.048 0.023 0.000 1.444 105 H CB 1.077 30.842 29.762 0.005 0.000 1.458 105 H HN 0.425 nan 8.280 nan 0.000 0.572 106 I N 0.675 121.308 120.570 0.106 0.000 2.488 106 I HA 0.475 4.645 4.170 0.000 0.000 0.299 106 I C -0.414 175.633 176.117 -0.117 0.000 0.984 106 I CA -0.784 60.514 61.300 -0.004 0.000 1.250 106 I CB 1.321 39.378 38.000 0.095 0.000 1.389 106 I HN 0.329 nan 8.210 nan 0.000 0.488 107 I N 6.233 126.597 120.570 -0.343 0.000 2.418 107 I HA 0.456 4.626 4.170 0.000 0.000 0.287 107 I C -0.486 175.363 176.117 -0.447 0.000 1.008 107 I CA -0.903 60.228 61.300 -0.282 0.000 1.104 107 I CB 1.909 39.781 38.000 -0.215 0.000 1.264 107 I HN 0.558 nan 8.210 nan 0.000 0.438 108 V N 2.740 122.500 119.914 -0.257 0.000 2.823 108 V HA 0.913 5.033 4.120 0.000 0.000 0.312 108 V C -0.027 176.007 176.094 -0.101 0.000 1.072 108 V CA -0.737 61.416 62.300 -0.244 0.000 0.937 108 V CB 1.694 33.377 31.823 -0.232 0.000 1.013 108 V HN 0.735 nan 8.190 nan 0.000 0.430 109 A N 2.438 125.229 122.820 -0.047 0.000 2.309 109 A HA 0.750 5.070 4.320 0.000 0.000 0.298 109 A C -0.018 177.480 177.584 -0.143 0.000 1.165 109 A CA -0.283 51.752 52.037 -0.004 0.000 0.821 109 A CB 0.304 19.362 19.000 0.096 0.000 1.102 109 A HN 1.171 nan 8.150 nan 0.000 0.500 110 c N 1.141 119.627 118.600 -0.189 0.000 2.614 110 c HA 0.919 5.489 4.570 0.000 0.000 0.320 110 c C -0.011 173.697 174.090 -0.638 0.000 1.200 110 c CA -0.443 55.537 56.329 -0.581 0.000 1.700 110 c CB 1.170 43.056 42.510 -1.041 0.000 2.275 110 c HN 0.993 nan 8.230 nan 0.000 0.492 111 E N 0.497 120.309 120.200 -0.647 0.000 2.388 111 E HA 0.533 4.883 4.350 0.000 0.000 0.280 111 E C -0.426 176.105 176.600 -0.115 0.000 1.019 111 E CA 0.231 56.486 56.400 -0.240 0.000 0.806 111 E CB 1.967 31.605 29.700 -0.105 0.000 1.246 111 E HN 1.554 nan 8.360 nan 0.000 0.443 112 G N 1.084 109.943 108.800 0.097 0.000 2.566 112 G HA2 0.012 3.973 3.960 0.000 0.000 0.599 112 G HA3 0.012 3.973 3.960 0.000 0.000 0.599 112 G C -0.997 174.003 174.900 0.166 0.000 1.292 112 G CA -0.244 44.915 45.100 0.098 0.000 0.922 112 G HN 0.777 nan 8.290 nan 0.000 0.514 113 S N 1.230 116.995 115.700 0.107 0.000 2.745 113 S HA 0.697 5.167 4.470 0.000 0.000 0.283 113 S C -1.373 173.272 174.600 0.076 0.000 1.170 113 S CA -0.158 58.105 58.200 0.105 0.000 1.119 113 S CB 0.736 63.982 63.200 0.076 0.000 1.035 113 S HN 0.910 nan 8.310 nan 0.000 0.483 114 P HA 0.207 nan 4.420 nan 0.000 0.272 114 P C -1.248 176.147 177.300 0.158 0.000 1.230 114 P CA -0.427 62.751 63.100 0.130 0.000 0.788 114 P CB 0.281 32.048 31.700 0.112 0.000 0.949 115 Y N 2.121 122.455 120.300 0.056 0.000 2.585 115 Y HA 0.354 4.904 4.550 0.000 0.000 0.354 115 Y C 0.116 175.932 175.900 -0.141 0.000 1.024 115 Y CA -0.280 57.793 58.100 -0.046 0.000 1.321 115 Y CB -0.166 38.261 38.460 -0.055 0.000 1.151 115 Y HN 0.242 nan 8.280 nan 0.000 0.525 116 V N 4.012 123.724 119.914 -0.337 0.000 3.102 116 V HA 0.742 4.862 4.120 0.000 0.000 0.312 116 V C -2.980 172.834 176.094 -0.466 0.000 1.135 116 V CA -3.365 58.746 62.300 -0.316 0.000 1.022 116 V CB 2.024 33.762 31.823 -0.140 0.000 1.056 116 V HN 0.469 nan 8.190 nan 0.000 0.436 117 P HA 0.286 nan 4.420 nan 0.000 0.267 117 P C 0.446 177.325 177.300 -0.701 0.000 1.205 117 P CA 0.263 62.884 63.100 -0.798 0.000 0.765 117 P CB 0.980 31.874 31.700 -1.343 0.000 0.828 118 V N -0.194 119.472 119.914 -0.413 0.000 3.398 118 V HA 0.382 4.502 4.120 0.000 0.000 0.298 118 V C -0.045 176.168 176.094 0.199 0.000 1.496 118 V CA 0.196 62.450 62.300 -0.077 0.000 1.044 118 V CB -0.827 30.969 31.823 -0.045 0.000 0.880 118 V HN 0.594 nan 8.190 nan 0.000 0.443 119 H N -0.280 118.828 119.070 0.062 0.000 3.087 119 H HA 0.534 5.090 4.556 0.000 0.000 0.348 119 H C -1.965 173.495 175.328 0.220 0.000 1.092 119 H CA -0.795 55.374 56.048 0.201 0.000 1.285 119 H CB 1.685 31.483 29.762 0.061 0.000 1.875 119 H HN 0.129 nan 8.280 nan 0.000 0.512 120 F N 4.858 124.560 119.950 -0.414 0.000 2.413 120 F HA 0.198 4.725 4.527 0.000 0.000 0.359 120 F C 0.601 175.901 175.800 -0.833 0.000 1.122 120 F CA 0.007 57.672 58.000 -0.558 0.000 1.160 120 F CB 0.792 39.172 39.000 -1.032 0.000 1.146 120 F HN 0.815 nan 8.300 nan 0.000 0.514 121 D N 3.598 123.485 120.400 -0.855 0.000 2.269 121 D HA 0.350 4.990 4.640 0.000 0.000 0.220 121 D C -0.181 175.970 176.300 -0.248 0.000 0.962 121 D CA 1.106 54.846 54.000 -0.434 0.000 0.884 121 D CB 0.437 41.152 40.800 -0.141 0.000 1.023 121 D HN 0.573 nan 8.370 nan 0.000 0.484 122 A N -1.155 121.412 122.820 -0.422 0.000 2.566 122 A HA 0.602 4.922 4.320 0.000 0.000 0.290 122 A C -1.393 176.077 177.584 -0.191 0.000 1.071 122 A CA -0.277 51.665 52.037 -0.158 0.000 0.658 122 A CB 0.907 19.856 19.000 -0.086 0.000 1.285 122 A HN 0.197 nan 8.150 nan 0.000 0.427 123 S N -0.770 114.958 115.700 0.046 0.000 2.570 123 S HA 0.893 5.363 4.470 0.000 0.000 0.286 123 S C -0.571 174.074 174.600 0.075 0.000 1.099 123 S CA -0.091 58.163 58.200 0.091 0.000 0.913 123 S CB 1.187 64.526 63.200 0.233 0.000 1.085 123 S HN 2.319 nan 8.310 nan 0.000 0.480 124 V N -0.728 119.239 119.914 0.089 0.000 3.049 124 V HA 0.623 4.743 4.120 0.000 0.000 0.309 124 V C 0.660 176.827 176.094 0.123 0.000 1.148 124 V CA -0.720 61.623 62.300 0.072 0.000 0.990 124 V CB 1.539 33.373 31.823 0.019 0.000 1.039 124 V HN 1.091 nan 8.190 nan 0.000 0.430 125 E N 1.630 121.886 120.200 0.093 0.000 2.112 125 E HA -0.065 4.285 4.350 0.000 0.000 0.190 125 E C 0.434 177.119 176.600 0.141 0.000 0.979 125 E CA 0.832 57.306 56.400 0.123 0.000 0.814 125 E CB 0.105 29.846 29.700 0.069 0.000 0.762 125 E HN 0.981 nan 8.360 nan 0.000 0.460 126 D N 1.122 121.538 120.400 0.026 0.000 2.425 126 D HA -0.039 4.602 4.640 0.000 0.000 0.247 126 D C -0.409 175.743 176.300 -0.247 0.000 1.147 126 D CA 0.144 54.112 54.000 -0.053 0.000 0.879 126 D CB 1.506 42.272 40.800 -0.057 0.000 1.179 126 D HN -0.116 nan 8.370 nan 0.000 0.456 127 S N 1.291 116.864 115.700 -0.212 0.000 2.601 127 S HA 0.546 5.016 4.470 0.000 0.000 0.271 127 S C -0.186 174.287 174.600 -0.212 0.000 1.305 127 S CA 0.120 58.102 58.200 -0.363 0.000 1.022 127 S CB 0.445 63.614 63.200 -0.052 0.000 0.940 127 S HN 0.715 nan 8.310 nan 0.000 0.525 128 T N 0.000 114.433 114.554 -0.202 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 128 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658