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 3cgi_1_D DATA FIRST_RESID 6 DATA SEQUENCE TTDRMIQEYV PGKQVTLAHL IANPGKDLFK KLGLQDAVSA IGILTITPSE DATA SEQUENCE ASIIACDIAT KSGAVEIGFL DRFTGAVVLT GDVSAVEYAL KQVTRTLGEM DATA SEQUENCE MQFTTCSITR TLEHHHH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.701 174.700 0.002 0.000 1.109 6 T CA 0.000 62.101 62.100 0.002 0.000 1.349 6 T CB 0.000 68.869 68.868 0.002 0.000 0.612 7 T N 0.536 115.091 114.554 0.002 0.000 2.980 7 T HA 0.130 4.469 4.350 -0.017 0.000 0.239 7 T C 0.216 174.918 174.700 0.003 0.000 1.011 7 T CA 0.474 62.575 62.100 0.002 0.000 1.171 7 T CB -0.071 68.798 68.868 0.002 0.000 0.873 7 T HN 0.522 nan 8.240 nan 0.000 0.431 8 D N 2.069 122.471 120.400 0.003 0.000 2.425 8 D HA 0.294 4.923 4.640 -0.017 0.000 0.247 8 D C 0.097 176.400 176.300 0.004 0.000 1.147 8 D CA 0.500 54.502 54.000 0.003 0.000 0.879 8 D CB 0.601 41.403 40.800 0.003 0.000 1.179 8 D HN 0.120 nan 8.370 nan 0.000 0.456 9 R N 2.370 122.873 120.500 0.005 0.000 2.673 9 R HA 0.656 4.986 4.340 -0.017 0.000 0.281 9 R C -1.287 175.017 176.300 0.007 0.000 0.991 9 R CA -0.721 55.383 56.100 0.006 0.000 0.896 9 R CB 1.650 31.953 30.300 0.006 0.000 1.201 9 R HN 0.508 nan 8.270 nan 0.000 0.457 10 M N 4.399 124.004 119.600 0.009 0.000 2.569 10 M HA 0.458 4.928 4.480 -0.017 0.000 0.279 10 M C -1.606 174.702 176.300 0.014 0.000 1.253 10 M CA -0.767 54.538 55.300 0.010 0.000 0.867 10 M CB 2.171 34.776 32.600 0.009 0.000 1.727 10 M HN 0.569 nan 8.290 nan 0.000 0.467 11 I N 3.040 123.617 120.570 0.012 0.000 2.342 11 I HA 0.265 4.425 4.170 -0.017 0.000 0.291 11 I C -0.834 175.296 176.117 0.021 0.000 1.010 11 I CA -0.552 60.758 61.300 0.016 0.000 1.308 11 I CB 1.502 39.506 38.000 0.007 0.000 1.400 11 I HN 0.624 nan 8.210 nan 0.000 0.488 12 Q N 5.318 125.141 119.800 0.038 0.000 2.348 12 Q HA 0.305 4.635 4.340 -0.017 0.000 0.265 12 Q C -1.005 175.031 176.000 0.060 0.000 0.998 12 Q CA -0.371 55.462 55.803 0.050 0.000 0.831 12 Q CB 1.676 30.454 28.738 0.067 0.000 1.251 12 Q HN 0.425 nan 8.270 nan 0.000 0.456 13 E N 2.661 122.869 120.200 0.014 0.000 2.152 13 E HA 0.122 4.461 4.350 -0.017 0.000 0.285 13 E C -0.952 175.644 176.600 -0.006 0.000 1.043 13 E CA -0.457 55.911 56.400 -0.053 0.000 0.839 13 E CB 0.447 30.102 29.700 -0.075 0.000 1.069 13 E HN 0.504 nan 8.360 nan 0.000 0.399 14 Y N 1.091 121.387 120.300 -0.007 0.000 2.308 14 Y HA 0.507 5.047 4.550 -0.017 0.000 0.329 14 Y C -0.204 175.690 175.900 -0.011 0.000 1.111 14 Y CA -1.180 56.915 58.100 -0.008 0.000 1.179 14 Y CB 0.678 39.135 38.460 -0.005 0.000 1.201 14 Y HN 0.137 nan 8.280 nan 0.000 0.483 15 V N 1.432 121.435 119.914 0.149 0.000 2.971 15 V HA 0.673 4.782 4.120 -0.017 0.000 0.309 15 V C -2.618 173.521 176.094 0.076 0.000 1.130 15 V CA -2.161 60.190 62.300 0.084 0.000 0.964 15 V CB 1.410 33.238 31.823 0.007 0.000 1.029 15 V HN 0.865 nan 8.190 nan 0.000 0.427 16 P HA 0.425 nan 4.420 nan 0.000 0.275 16 P C 0.354 177.632 177.300 -0.037 0.000 1.227 16 P CA 0.391 63.500 63.100 0.015 0.000 0.781 16 P CB 1.140 32.847 31.700 0.012 0.000 0.906 17 G N 1.945 110.713 108.800 -0.053 0.000 2.621 17 G HA2 0.341 4.290 3.960 -0.017 0.000 0.271 17 G HA3 0.341 4.290 3.960 -0.017 0.000 0.271 17 G C -0.768 174.006 174.900 -0.210 0.000 1.236 17 G CA -0.722 44.313 45.100 -0.108 0.000 0.958 17 G HN 0.472 nan 8.290 nan 0.000 0.512 18 K N 0.405 120.597 120.400 -0.348 0.000 2.464 18 K HA 0.388 4.698 4.320 -0.017 0.000 0.252 18 K C -0.494 175.820 176.600 -0.477 0.000 1.000 18 K CA -0.192 55.615 56.287 -0.799 0.000 0.951 18 K CB 1.477 33.256 32.500 -1.201 0.000 1.183 18 K HN 0.553 nan 8.250 nan 0.000 0.445 19 Q N 2.029 121.756 119.800 -0.121 0.000 2.352 19 Q HA 0.265 4.595 4.340 -0.017 0.000 0.270 19 Q C -1.736 174.415 176.000 0.252 0.000 1.006 19 Q CA -0.709 55.174 55.803 0.134 0.000 0.880 19 Q CB 1.979 30.739 28.738 0.036 0.000 1.392 19 Q HN 0.318 nan 8.270 nan 0.000 0.401 20 V N 3.958 124.011 119.914 0.232 0.000 2.318 20 V HA 0.228 4.337 4.120 -0.017 0.000 0.271 20 V C 0.526 176.671 176.094 0.085 0.000 1.030 20 V CA 0.022 62.402 62.300 0.133 0.000 0.844 20 V CB 1.121 32.989 31.823 0.076 0.000 1.015 20 V HN 1.008 nan 8.190 nan 0.000 0.460 21 T N 5.026 119.622 114.554 0.069 0.000 3.031 21 T HA 0.315 4.655 4.350 -0.017 0.000 0.254 21 T C 0.467 175.194 174.700 0.044 0.000 1.060 21 T CA 0.785 62.916 62.100 0.050 0.000 1.135 21 T CB 0.084 68.977 68.868 0.042 0.000 0.896 21 T HN 0.297 nan 8.240 nan 0.000 0.472 22 L N 0.677 121.927 121.223 0.045 0.000 2.408 22 L HA 0.745 5.075 4.340 -0.017 0.000 0.268 22 L C -1.062 175.839 176.870 0.052 0.000 0.986 22 L CA -1.133 53.737 54.840 0.050 0.000 0.820 22 L CB 2.111 44.194 42.059 0.040 0.000 1.303 22 L HN -0.030 nan 8.230 nan 0.000 0.411 23 A N 1.662 124.524 122.820 0.070 0.000 2.876 23 A HA 0.522 4.832 4.320 -0.017 0.000 0.309 23 A C -1.532 176.103 177.584 0.085 0.000 1.168 23 A CA -0.295 51.772 52.037 0.050 0.000 0.762 23 A CB 0.199 19.208 19.000 0.015 0.000 1.262 23 A HN 0.794 nan 8.150 nan 0.000 0.435 24 H N 1.254 120.319 119.070 -0.008 0.000 2.589 24 H HA 0.679 5.225 4.556 -0.017 0.000 0.351 24 H C -1.208 174.120 175.328 0.000 0.000 1.074 24 H CA -0.601 55.447 56.048 0.001 0.000 1.203 24 H CB 1.472 31.238 29.762 0.007 0.000 1.558 24 H HN 0.605 nan 8.280 nan 0.000 0.522 25 L N 6.198 127.164 121.223 -0.428 0.000 2.295 25 L HA 0.504 4.834 4.340 -0.017 0.000 0.285 25 L C -1.317 175.418 176.870 -0.225 0.000 1.035 25 L CA -0.244 54.459 54.840 -0.229 0.000 0.806 25 L CB 0.646 42.607 42.059 -0.163 0.000 1.214 25 L HN 0.683 nan 8.230 nan 0.000 0.426 26 I N 5.958 126.517 120.570 -0.020 0.000 2.420 26 I HA 0.351 4.511 4.170 -0.017 0.000 0.282 26 I C 0.964 177.096 176.117 0.025 0.000 1.019 26 I CA -0.422 60.904 61.300 0.043 0.000 1.130 26 I CB 1.776 39.849 38.000 0.122 0.000 1.262 26 I HN 0.851 nan 8.210 nan 0.000 0.454 27 A N 4.933 127.758 122.820 0.008 0.000 1.930 27 A HA -0.096 4.213 4.320 -0.017 0.000 0.217 27 A C 1.063 178.649 177.584 0.003 0.000 1.175 27 A CA 1.502 53.543 52.037 0.005 0.000 0.627 27 A CB -0.227 18.776 19.000 0.005 0.000 0.815 27 A HN 0.713 nan 8.150 nan 0.000 0.443 28 N N -0.413 118.289 118.700 0.004 0.000 2.725 28 N HA 0.289 5.018 4.740 -0.017 0.000 0.248 28 N C -3.153 172.327 175.510 -0.051 0.000 1.402 28 N CA -1.621 51.413 53.050 -0.028 0.000 0.766 28 N CB 1.498 39.981 38.487 -0.008 0.000 1.223 28 N HN 0.077 nan 8.380 nan 0.000 0.515 29 P HA 0.259 nan 4.420 nan 0.000 0.274 29 P C 0.522 177.653 177.300 -0.282 0.000 1.237 29 P CA -0.186 62.858 63.100 -0.094 0.000 0.793 29 P CB 0.783 32.513 31.700 0.049 0.000 0.977 30 G N 1.118 109.545 108.800 -0.622 0.000 2.554 30 G HA2 -0.019 3.931 3.960 -0.017 0.000 0.238 30 G HA3 -0.019 3.931 3.960 -0.017 0.000 0.238 30 G C 0.931 175.679 174.900 -0.253 0.000 1.259 30 G CA -0.365 44.230 45.100 -0.842 0.000 0.843 30 G HN 0.605 nan 8.290 nan 0.000 0.582 31 K N 0.119 120.441 120.400 -0.129 0.000 2.063 31 K HA -0.157 4.153 4.320 -0.017 0.000 0.208 31 K C 1.870 178.514 176.600 0.072 0.000 1.048 31 K CA 1.881 58.165 56.287 -0.005 0.000 0.928 31 K CB -0.124 32.387 32.500 0.018 0.000 0.713 31 K HN 0.598 nan 8.250 nan 0.000 0.442 32 D N 0.285 120.706 120.400 0.035 0.000 2.117 32 D HA -0.187 4.443 4.640 -0.017 0.000 0.197 32 D C 1.899 178.231 176.300 0.053 0.000 0.987 32 D CA 0.912 54.941 54.000 0.049 0.000 0.829 32 D CB -0.003 40.822 40.800 0.041 0.000 0.961 32 D HN 0.189 nan 8.370 nan 0.000 0.460 33 L N -0.597 120.647 121.223 0.035 0.000 2.027 33 L HA -0.012 4.318 4.340 -0.017 0.000 0.206 33 L C 2.033 178.961 176.870 0.097 0.000 1.074 33 L CA 1.550 56.419 54.840 0.048 0.000 0.745 33 L CB -0.953 41.119 42.059 0.021 0.000 0.898 33 L HN 0.113 nan 8.230 nan 0.000 0.433 34 F N 0.408 120.340 119.950 -0.030 0.000 2.126 34 F HA -0.236 4.282 4.527 -0.015 0.000 0.299 34 F C 2.352 178.163 175.800 0.018 0.000 1.096 34 F CA 1.933 59.931 58.000 -0.003 0.000 1.255 34 F CB -0.128 38.858 39.000 -0.024 0.000 0.997 34 F HN 0.047 nan 8.300 nan 0.000 0.479 35 K N 0.017 120.521 120.400 0.172 0.000 2.062 35 K HA -0.141 4.169 4.320 -0.017 0.000 0.205 35 K C 2.014 178.621 176.600 0.012 0.000 1.051 35 K CA 1.335 57.671 56.287 0.080 0.000 0.941 35 K CB -0.211 32.347 32.500 0.097 0.000 0.719 35 K HN 0.203 nan 8.250 nan 0.000 0.440 36 K N 0.913 121.325 120.400 0.020 0.000 2.281 36 K HA -0.083 4.226 4.320 -0.017 0.000 0.203 36 K C 1.748 178.333 176.600 -0.025 0.000 1.046 36 K CA 0.826 57.112 56.287 -0.002 0.000 0.938 36 K CB -0.034 32.471 32.500 0.009 0.000 0.737 36 K HN 0.116 nan 8.250 nan 0.000 0.458 37 L N -0.398 120.808 121.223 -0.028 0.000 2.599 37 L HA 0.033 4.362 4.340 -0.017 0.000 0.230 37 L C 1.101 177.939 176.870 -0.052 0.000 1.141 37 L CA 0.417 55.252 54.840 -0.009 0.000 0.877 37 L CB -0.123 41.964 42.059 0.046 0.000 1.009 37 L HN 0.437 nan 8.230 nan 0.000 0.447 38 G N 0.469 109.221 108.800 -0.080 0.000 2.143 38 G HA2 -0.276 3.673 3.960 -0.017 0.000 0.248 38 G HA3 -0.276 3.673 3.960 -0.017 0.000 0.248 38 G C 0.202 175.055 174.900 -0.078 0.000 0.991 38 G CA -0.168 44.887 45.100 -0.075 0.000 0.689 38 G HN 0.231 nan 8.290 nan 0.000 0.522 39 L N -0.043 121.061 121.223 -0.199 0.000 2.417 39 L HA 0.470 4.799 4.340 -0.017 0.000 0.268 39 L C 1.006 177.787 176.870 -0.148 0.000 1.158 39 L CA -0.269 54.374 54.840 -0.328 0.000 0.819 39 L CB 0.865 42.304 42.059 -1.033 0.000 1.112 39 L HN 0.302 nan 8.230 nan 0.000 0.458 40 Q N 1.212 121.002 119.800 -0.017 0.000 2.385 40 Q HA 0.391 4.721 4.340 -0.017 0.000 0.262 40 Q C -1.098 175.025 176.000 0.206 0.000 1.050 40 Q CA -0.949 54.913 55.803 0.099 0.000 0.903 40 Q CB 1.620 30.392 28.738 0.058 0.000 1.325 40 Q HN 0.565 nan 8.270 nan 0.000 0.485 41 D N -0.981 119.517 120.400 0.162 0.000 9.601 41 D HA -0.172 4.458 4.640 -0.017 0.000 0.351 41 D C -0.899 175.496 176.300 0.158 0.000 2.917 41 D CA 0.844 54.930 54.000 0.143 0.000 2.218 41 D CB -0.434 40.442 40.800 0.128 0.000 1.166 41 D HN 0.707 nan 8.370 nan 0.000 1.105 42 A N 0.117 122.965 122.820 0.046 0.000 2.425 42 A HA 0.413 4.723 4.320 -0.017 0.000 0.242 42 A C 0.725 178.143 177.584 -0.277 0.000 1.077 42 A CA -0.276 51.720 52.037 -0.069 0.000 0.781 42 A CB 0.418 19.375 19.000 -0.071 0.000 1.020 42 A HN 0.436 nan 8.150 nan 0.000 0.494 43 V N 2.133 121.704 119.914 -0.572 0.000 2.720 43 V HA 0.277 4.387 4.120 -0.017 0.000 0.307 43 V C 0.973 176.683 176.094 -0.639 0.000 1.071 43 V CA 1.228 62.816 62.300 -1.185 0.000 1.199 43 V CB 0.124 31.487 31.823 -0.766 0.000 0.900 43 V HN 1.266 nan 8.190 nan 0.000 0.494 44 S N 3.427 118.778 115.700 -0.581 0.000 2.685 44 S HA 0.865 5.325 4.470 -0.017 0.000 0.282 44 S C -0.349 174.232 174.600 -0.033 0.000 1.159 44 S CA -0.395 57.715 58.200 -0.150 0.000 0.833 44 S CB 1.714 64.917 63.200 0.005 0.000 1.151 44 S HN 1.390 nan 8.310 nan 0.000 0.485 45 A N 0.849 123.673 122.820 0.007 0.000 2.483 45 A HA 0.585 4.895 4.320 -0.017 0.000 0.238 45 A C 0.351 177.986 177.584 0.085 0.000 1.070 45 A CA -0.281 51.776 52.037 0.034 0.000 0.770 45 A CB -0.836 18.174 19.000 0.016 0.000 1.008 45 A HN 1.363 nan 8.150 nan 0.000 0.497 46 I N -1.320 119.299 120.570 0.082 0.000 2.828 46 I HA 0.846 5.005 4.170 -0.017 0.000 0.302 46 I C 0.063 176.195 176.117 0.025 0.000 1.101 46 I CA -0.932 60.409 61.300 0.069 0.000 1.031 46 I CB 2.453 40.513 38.000 0.100 0.000 1.231 46 I HN 0.636 nan 8.210 nan 0.000 0.427 47 G N 4.855 113.648 108.800 -0.011 0.000 2.470 47 G HA2 0.737 4.686 3.960 -0.017 0.000 0.320 47 G HA3 0.737 4.686 3.960 -0.017 0.000 0.320 47 G C -1.270 173.608 174.900 -0.037 0.000 1.245 47 G CA -0.622 44.466 45.100 -0.020 0.000 0.935 47 G HN 0.525 nan 8.290 nan 0.000 0.476 48 I N 1.555 122.131 120.570 0.010 0.000 2.406 48 I HA 0.425 4.585 4.170 -0.017 0.000 0.290 48 I C -0.341 175.782 176.117 0.010 0.000 0.999 48 I CA -0.402 60.898 61.300 -0.000 0.000 1.124 48 I CB 2.035 40.068 38.000 0.054 0.000 1.289 48 I HN 0.175 nan 8.210 nan 0.000 0.441 49 L N 5.401 126.611 121.223 -0.022 0.000 2.365 49 L HA 0.624 4.954 4.340 -0.017 0.000 0.273 49 L C -0.443 176.437 176.870 0.015 0.000 1.000 49 L CA -0.393 54.443 54.840 -0.007 0.000 0.819 49 L CB 2.239 44.277 42.059 -0.034 0.000 1.284 49 L HN 0.489 nan 8.230 nan 0.000 0.418 50 T N 4.371 118.944 114.554 0.032 0.000 2.791 50 T HA 0.675 5.015 4.350 -0.017 0.000 0.288 50 T C -0.435 174.300 174.700 0.059 0.000 0.999 50 T CA -0.188 61.940 62.100 0.046 0.000 0.952 50 T CB 0.677 69.571 68.868 0.044 0.000 0.938 50 T HN 0.248 nan 8.240 nan 0.000 0.444 51 I N 2.570 123.182 120.570 0.071 0.000 2.533 51 I HA 0.439 4.598 4.170 -0.017 0.000 0.290 51 I C -0.201 175.986 176.117 0.117 0.000 1.056 51 I CA -0.681 60.685 61.300 0.109 0.000 1.057 51 I CB 2.565 40.618 38.000 0.089 0.000 1.240 51 I HN 0.446 nan 8.210 nan 0.000 0.423 52 T N 6.417 121.058 114.554 0.146 0.000 2.848 52 T HA 0.445 4.785 4.350 -0.017 0.000 0.285 52 T C -2.648 172.101 174.700 0.082 0.000 0.995 52 T CA -1.321 60.833 62.100 0.088 0.000 0.970 52 T CB 2.071 70.960 68.868 0.034 0.000 0.976 52 T HN 0.291 nan 8.240 nan 0.000 0.441 53 P HA 0.128 nan 4.420 nan 0.000 0.272 53 P C 0.936 178.285 177.300 0.083 0.000 1.240 53 P CA -0.326 62.806 63.100 0.054 0.000 0.791 53 P CB 0.684 32.405 31.700 0.034 0.000 0.978 54 S N 0.296 116.028 115.700 0.053 0.000 2.402 54 S HA -0.173 4.286 4.470 -0.017 0.000 0.229 54 S C 1.395 176.002 174.600 0.011 0.000 1.021 54 S CA 1.154 59.378 58.200 0.039 0.000 0.974 54 S CB -0.994 62.225 63.200 0.032 0.000 0.800 54 S HN 0.368 nan 8.310 nan 0.000 0.484 55 E N 2.192 122.394 120.200 0.004 0.000 2.268 55 E HA 0.177 4.517 4.350 -0.017 0.000 0.195 55 E C 2.122 178.731 176.600 0.015 0.000 0.995 55 E CA 0.908 57.299 56.400 -0.016 0.000 0.836 55 E CB -0.660 29.032 29.700 -0.013 0.000 0.763 55 E HN 0.726 nan 8.360 nan 0.000 0.491 56 A N 0.928 123.791 122.820 0.072 0.000 2.125 56 A HA -0.193 4.117 4.320 -0.017 0.000 0.219 56 A C 2.195 179.778 177.584 -0.002 0.000 1.156 56 A CA 1.489 53.572 52.037 0.077 0.000 0.671 56 A CB -0.795 18.349 19.000 0.241 0.000 0.794 56 A HN 0.340 nan 8.150 nan 0.000 0.459 57 S N 0.329 116.032 115.700 0.004 0.000 2.400 57 S HA -0.189 4.270 4.470 -0.017 0.000 0.232 57 S C 1.765 176.343 174.600 -0.036 0.000 1.025 57 S CA 1.529 59.719 58.200 -0.017 0.000 0.993 57 S CB -0.777 62.423 63.200 0.000 0.000 0.808 57 S HN 0.538 nan 8.310 nan 0.000 0.478 58 I N 1.342 121.890 120.570 -0.035 0.000 2.252 58 I HA -0.113 4.047 4.170 -0.017 0.000 0.245 58 I C 2.391 178.480 176.117 -0.047 0.000 1.102 58 I CA 1.290 62.566 61.300 -0.039 0.000 1.385 58 I CB -0.390 37.587 38.000 -0.038 0.000 1.064 58 I HN 0.301 nan 8.210 nan 0.000 0.414 59 I N 0.745 121.282 120.570 -0.055 0.000 2.252 59 I HA -0.235 3.924 4.170 -0.017 0.000 0.245 59 I C 2.844 178.901 176.117 -0.100 0.000 1.102 59 I CA 1.201 62.455 61.300 -0.076 0.000 1.385 59 I CB -0.582 37.361 38.000 -0.095 0.000 1.064 59 I HN 0.156 nan 8.210 nan 0.000 0.414 60 A N 0.264 123.015 122.820 -0.114 0.000 1.908 60 A HA -0.243 4.066 4.320 -0.017 0.000 0.218 60 A C 2.486 180.015 177.584 -0.093 0.000 1.181 60 A CA 1.937 53.902 52.037 -0.120 0.000 0.627 60 A CB -1.252 17.680 19.000 -0.114 0.000 0.818 60 A HN 0.538 nan 8.150 nan 0.000 0.445 61 C N -0.897 118.359 119.300 -0.073 0.000 2.413 61 C HA -0.112 4.338 4.460 -0.017 0.000 0.276 61 C C 2.506 177.462 174.990 -0.056 0.000 1.236 61 C CA 1.379 60.360 59.018 -0.062 0.000 1.735 61 C CB -1.257 26.455 27.740 -0.047 0.000 2.031 61 C HN 0.796 nan 8.230 nan 0.000 0.474 62 D N 0.541 120.909 120.400 -0.054 0.000 2.104 62 D HA -0.124 4.506 4.640 -0.017 0.000 0.194 62 D C 1.853 178.120 176.300 -0.054 0.000 0.994 62 D CA 1.356 55.328 54.000 -0.047 0.000 0.830 62 D CB -0.231 40.543 40.800 -0.044 0.000 0.959 62 D HN 0.477 nan 8.370 nan 0.000 0.452 63 I N 0.371 120.897 120.570 -0.074 0.000 2.179 63 I HA -0.268 3.892 4.170 -0.017 0.000 0.242 63 I C 2.492 178.555 176.117 -0.090 0.000 1.088 63 I CA 1.136 62.383 61.300 -0.088 0.000 1.357 63 I CB -0.365 37.564 38.000 -0.118 0.000 1.051 63 I HN 0.079 nan 8.210 nan 0.000 0.409 64 A N 0.866 123.632 122.820 -0.089 0.000 1.877 64 A HA -0.237 4.072 4.320 -0.017 0.000 0.216 64 A C 2.440 179.994 177.584 -0.049 0.000 1.186 64 A CA 2.565 54.553 52.037 -0.082 0.000 0.620 64 A CB -1.290 17.663 19.000 -0.079 0.000 0.822 64 A HN 0.527 nan 8.150 nan 0.000 0.443 65 T N -2.250 112.281 114.554 -0.039 0.000 2.951 65 T HA -0.035 4.304 4.350 -0.017 0.000 0.268 65 T C 1.665 176.360 174.700 -0.009 0.000 1.073 65 T CA 1.511 63.599 62.100 -0.020 0.000 1.134 65 T CB -0.215 68.642 68.868 -0.019 0.000 0.884 65 T HN 0.508 nan 8.240 nan 0.000 0.479 66 K N 1.454 121.844 120.400 -0.017 0.000 2.365 66 K HA 0.071 4.381 4.320 -0.017 0.000 0.197 66 K C 2.664 179.272 176.600 0.014 0.000 1.042 66 K CA 0.968 57.251 56.287 -0.005 0.000 0.987 66 K CB -0.028 32.462 32.500 -0.016 0.000 0.779 66 K HN 0.561 nan 8.250 nan 0.000 0.484 67 S N -0.354 115.350 115.700 0.006 0.000 2.481 67 S HA 0.062 4.522 4.470 -0.017 0.000 0.231 67 S C 0.943 175.645 174.600 0.170 0.000 0.996 67 S CA 0.520 58.754 58.200 0.056 0.000 0.942 67 S CB 0.192 63.340 63.200 -0.087 0.000 0.768 67 S HN 0.337 nan 8.310 nan 0.000 0.520 68 G N 0.111 108.969 108.800 0.096 0.000 2.367 68 G HA2 0.448 4.398 3.960 -0.017 0.000 0.272 68 G HA3 0.448 4.398 3.960 -0.017 0.000 0.272 68 G C -0.921 174.009 174.900 0.049 0.000 1.271 68 G CA -0.427 44.725 45.100 0.087 0.000 0.893 68 G HN 0.847 nan 8.290 nan 0.000 0.485 69 A N 0.128 122.972 122.820 0.040 0.000 3.063 69 A HA 0.597 4.906 4.320 -0.017 0.000 0.263 69 A C -0.064 177.535 177.584 0.025 0.000 1.736 69 A CA 0.040 52.092 52.037 0.025 0.000 1.408 69 A CB -0.801 18.210 19.000 0.017 0.000 1.108 69 A HN 1.368 nan 8.150 nan 0.000 0.621 70 V N 1.236 121.162 119.914 0.021 0.000 2.735 70 V HA 0.364 4.474 4.120 -0.017 0.000 0.310 70 V C -0.096 175.999 176.094 0.002 0.000 1.061 70 V CA -0.706 61.601 62.300 0.012 0.000 0.913 70 V CB 1.973 33.800 31.823 0.005 0.000 1.005 70 V HN 0.815 nan 8.190 nan 0.000 0.428 71 E N 2.952 123.153 120.200 0.001 0.000 2.249 71 E HA 0.571 4.910 4.350 -0.017 0.000 0.263 71 E C -1.073 175.512 176.600 -0.025 0.000 0.950 71 E CA -0.935 55.462 56.400 -0.004 0.000 0.827 71 E CB 2.703 32.410 29.700 0.011 0.000 1.220 71 E HN 0.507 nan 8.360 nan 0.000 0.411 72 I N 2.375 122.928 120.570 -0.027 0.000 2.363 72 I HA 0.056 4.216 4.170 -0.017 0.000 0.292 72 I C 1.341 177.429 176.117 -0.047 0.000 1.075 72 I CA 0.122 61.393 61.300 -0.049 0.000 1.333 72 I CB 0.798 38.782 38.000 -0.026 0.000 1.415 72 I HN 0.759 nan 8.210 nan 0.000 0.502 73 G N 7.433 116.165 108.800 -0.113 0.000 2.434 73 G HA2 -0.063 3.887 3.960 -0.017 0.000 0.214 73 G HA3 -0.063 3.887 3.960 -0.017 0.000 0.214 73 G C 0.278 175.181 174.900 0.005 0.000 1.202 73 G CA 0.657 45.692 45.100 -0.109 0.000 0.788 73 G HN 0.637 nan 8.290 nan 0.000 0.539 74 F N -2.678 117.246 119.950 -0.043 0.000 2.693 74 F HA 0.717 5.238 4.527 -0.011 0.000 0.309 74 F C -1.693 174.097 175.800 -0.017 0.000 1.129 74 F CA -1.752 56.232 58.000 -0.028 0.000 0.948 74 F CB 1.466 40.447 39.000 -0.031 0.000 1.315 74 F HN 0.137 nan 8.300 nan 0.000 0.447 75 L N 2.278 123.681 121.223 0.299 0.000 2.365 75 L HA 0.668 4.997 4.340 -0.017 0.000 0.273 75 L C -1.662 175.367 176.870 0.265 0.000 1.000 75 L CA -0.139 54.816 54.840 0.193 0.000 0.819 75 L CB 1.890 43.990 42.059 0.068 0.000 1.284 75 L HN 0.780 nan 8.230 nan 0.000 0.418 76 D N 3.228 123.766 120.400 0.230 0.000 2.375 76 D HA 0.257 4.886 4.640 -0.017 0.000 0.259 76 D C 0.781 177.118 176.300 0.061 0.000 1.235 76 D CA -0.379 53.735 54.000 0.190 0.000 0.924 76 D CB 1.077 42.020 40.800 0.238 0.000 1.143 76 D HN 0.742 nan 8.370 nan 0.000 0.529 77 R N 1.945 122.365 120.500 -0.134 0.000 2.285 77 R HA -0.015 4.314 4.340 -0.017 0.000 0.213 77 R C 0.790 176.893 176.300 -0.329 0.000 1.068 77 R CA 0.848 56.784 56.100 -0.272 0.000 1.004 77 R CB -0.368 29.694 30.300 -0.396 0.000 0.873 77 R HN 0.213 nan 8.270 nan 0.000 0.467 78 F N 1.500 121.468 119.950 0.030 0.000 2.234 78 F HA -0.004 4.518 4.527 -0.008 0.000 0.296 78 F C 2.589 178.403 175.800 0.022 0.000 1.089 78 F CA 1.434 59.446 58.000 0.020 0.000 1.343 78 F CB -0.179 38.825 39.000 0.006 0.000 1.040 78 F HN 0.161 nan 8.300 nan 0.000 0.498 79 T N -4.244 110.428 114.554 0.197 0.000 2.990 79 T HA 0.463 4.802 4.350 -0.017 0.000 0.249 79 T C 1.761 176.516 174.700 0.093 0.000 1.039 79 T CA 0.593 62.769 62.100 0.127 0.000 1.036 79 T CB 0.485 69.423 68.868 0.116 0.000 0.994 79 T HN 0.417 nan 8.240 nan 0.000 0.489 80 G N 1.451 110.301 108.800 0.084 0.000 2.176 80 G HA2 0.012 3.961 3.960 -0.017 0.000 0.232 80 G HA3 0.012 3.961 3.960 -0.017 0.000 0.232 80 G C 0.300 175.246 174.900 0.077 0.000 0.986 80 G CA -0.111 45.030 45.100 0.068 0.000 0.643 80 G HN 1.167 nan 8.290 nan 0.000 0.522 81 A N -0.156 122.735 122.820 0.119 0.000 2.440 81 A HA 0.697 5.007 4.320 -0.017 0.000 0.251 81 A C 0.202 177.846 177.584 0.100 0.000 1.089 81 A CA 0.522 52.642 52.037 0.138 0.000 0.779 81 A CB 1.089 20.237 19.000 0.248 0.000 1.022 81 A HN 1.223 nan 8.150 nan 0.000 0.492 82 V N 3.140 123.031 119.914 -0.038 0.000 2.638 82 V HA 0.422 4.532 4.120 -0.017 0.000 0.306 82 V C -0.572 175.306 176.094 -0.361 0.000 1.052 82 V CA -0.525 61.663 62.300 -0.186 0.000 0.885 82 V CB 1.838 33.592 31.823 -0.116 0.000 0.999 82 V HN 0.649 nan 8.190 nan 0.000 0.424 83 V N 6.231 125.721 119.914 -0.708 0.000 2.378 83 V HA 0.503 4.613 4.120 -0.017 0.000 0.288 83 V C -0.265 175.601 176.094 -0.380 0.000 1.016 83 V CA -0.389 61.551 62.300 -0.601 0.000 0.840 83 V CB 1.626 32.912 31.823 -0.896 0.000 0.994 83 V HN 0.648 nan 8.190 nan 0.000 0.431 84 L N 4.877 125.977 121.223 -0.204 0.000 2.334 84 L HA 0.780 5.110 4.340 -0.017 0.000 0.275 84 L C 0.424 177.258 176.870 -0.060 0.000 1.036 84 L CA -0.254 54.516 54.840 -0.117 0.000 0.807 84 L CB 2.107 44.117 42.059 -0.081 0.000 1.231 84 L HN 0.768 nan 8.230 nan 0.000 0.438 85 T N -0.953 113.589 114.554 -0.021 0.000 2.907 85 T HA 0.938 5.277 4.350 -0.017 0.000 0.292 85 T C -0.194 174.528 174.700 0.037 0.000 1.043 85 T CA -0.275 61.849 62.100 0.040 0.000 1.003 85 T CB 2.347 71.268 68.868 0.089 0.000 1.084 85 T HN 1.005 nan 8.240 nan 0.000 0.483 86 G N 1.224 110.052 108.800 0.048 0.000 2.352 86 G HA2 0.330 4.280 3.960 -0.017 0.000 0.283 86 G HA3 0.330 4.280 3.960 -0.017 0.000 0.283 86 G C -1.524 173.390 174.900 0.024 0.000 1.308 86 G CA -0.410 44.709 45.100 0.032 0.000 0.892 86 G HN 1.048 nan 8.290 nan 0.000 0.504 87 D N -0.749 119.661 120.400 0.016 0.000 2.443 87 D HA 0.260 4.890 4.640 -0.017 0.000 0.239 87 D C 1.664 177.971 176.300 0.011 0.000 1.136 87 D CA 0.615 54.620 54.000 0.009 0.000 0.879 87 D CB 1.680 42.483 40.800 0.005 0.000 1.195 87 D HN 0.842 nan 8.370 nan 0.000 0.443 88 V N 3.267 123.184 119.914 0.005 0.000 2.324 88 V HA -0.268 3.842 4.120 -0.017 0.000 0.250 88 V C 1.907 178.007 176.094 0.010 0.000 1.060 88 V CA 2.634 64.937 62.300 0.005 0.000 1.042 88 V CB -0.477 31.345 31.823 -0.001 0.000 0.650 88 V HN 0.709 nan 8.190 nan 0.000 0.450 89 S N -0.184 115.522 115.700 0.010 0.000 2.387 89 S HA -0.008 4.452 4.470 -0.017 0.000 0.226 89 S C 2.105 176.734 174.600 0.048 0.000 1.026 89 S CA 1.219 59.429 58.200 0.016 0.000 0.972 89 S CB -0.417 62.779 63.200 -0.006 0.000 0.814 89 S HN 0.841 nan 8.310 nan 0.000 0.477 90 A N 1.220 124.066 122.820 0.044 0.000 1.877 90 A HA -0.035 4.274 4.320 -0.017 0.000 0.216 90 A C 2.309 179.946 177.584 0.088 0.000 1.186 90 A CA 1.450 53.534 52.037 0.078 0.000 0.620 90 A CB -0.892 18.137 19.000 0.048 0.000 0.822 90 A HN 0.337 nan 8.150 nan 0.000 0.443 91 V N 0.048 119.989 119.914 0.045 0.000 2.343 91 V HA -0.258 3.851 4.120 -0.017 0.000 0.247 91 V C 2.511 178.616 176.094 0.018 0.000 1.051 91 V CA 2.269 64.581 62.300 0.021 0.000 1.036 91 V CB -0.709 31.119 31.823 0.008 0.000 0.654 91 V HN 0.765 nan 8.190 nan 0.000 0.451 92 E N -0.653 119.566 120.200 0.032 0.000 2.077 92 E HA -0.279 4.060 4.350 -0.017 0.000 0.193 92 E C 2.217 178.856 176.600 0.065 0.000 0.989 92 E CA 1.661 58.078 56.400 0.029 0.000 0.800 92 E CB -0.243 29.474 29.700 0.030 0.000 0.746 92 E HN 0.668 nan 8.360 nan 0.000 0.452 93 Y N 0.825 121.109 120.300 -0.027 0.000 2.145 93 Y HA -0.182 4.357 4.550 -0.017 0.000 0.286 93 Y C 2.062 177.945 175.900 -0.028 0.000 1.145 93 Y CA 1.564 59.649 58.100 -0.025 0.000 1.148 93 Y CB -0.754 37.693 38.460 -0.021 0.000 0.981 93 Y HN 0.132 nan 8.280 nan 0.000 0.507 94 A N 0.307 123.077 122.820 -0.084 0.000 1.917 94 A HA -0.213 4.096 4.320 -0.017 0.000 0.219 94 A C 2.342 179.828 177.584 -0.164 0.000 1.182 94 A CA 2.106 54.050 52.037 -0.155 0.000 0.633 94 A CB -1.249 17.716 19.000 -0.058 0.000 0.819 94 A HN 0.552 nan 8.150 nan 0.000 0.448 95 L N -0.923 120.237 121.223 -0.106 0.000 2.083 95 L HA -0.192 4.137 4.340 -0.017 0.000 0.209 95 L C 2.591 179.394 176.870 -0.110 0.000 1.083 95 L CA 1.664 56.450 54.840 -0.091 0.000 0.752 95 L CB -0.406 41.620 42.059 -0.056 0.000 0.899 95 L HN 0.351 nan 8.230 nan 0.000 0.433 96 K N -0.580 119.744 120.400 -0.127 0.000 2.057 96 K HA -0.165 4.145 4.320 -0.017 0.000 0.206 96 K C 2.238 178.725 176.600 -0.188 0.000 1.050 96 K CA 0.957 57.169 56.287 -0.126 0.000 0.935 96 K CB -0.065 32.383 32.500 -0.087 0.000 0.715 96 K HN 0.256 nan 8.250 nan 0.000 0.439 97 Q N 0.494 120.106 119.800 -0.313 0.000 2.119 97 Q HA -0.084 4.245 4.340 -0.017 0.000 0.201 97 Q C 2.297 178.175 176.000 -0.203 0.000 0.972 97 Q CA 0.920 56.539 55.803 -0.307 0.000 0.847 97 Q CB -0.307 28.166 28.738 -0.442 0.000 0.903 97 Q HN 0.120 nan 8.270 nan 0.000 0.433 98 V N 1.350 121.153 119.914 -0.185 0.000 2.255 98 V HA -0.282 3.827 4.120 -0.017 0.000 0.247 98 V C 2.642 178.640 176.094 -0.160 0.000 1.051 98 V CA 2.417 64.618 62.300 -0.165 0.000 1.018 98 V CB -1.261 30.476 31.823 -0.143 0.000 0.641 98 V HN 0.560 nan 8.190 nan 0.000 0.445 99 T N -0.835 113.646 114.554 -0.122 0.000 2.746 99 T HA -0.285 4.055 4.350 -0.017 0.000 0.267 99 T C 1.949 176.601 174.700 -0.080 0.000 1.039 99 T CA 1.679 63.726 62.100 -0.088 0.000 1.142 99 T CB -0.444 68.395 68.868 -0.050 0.000 0.866 99 T HN 0.445 nan 8.240 nan 0.000 0.444 100 R N 1.108 121.556 120.500 -0.086 0.000 2.083 100 R HA -0.120 4.209 4.340 -0.017 0.000 0.237 100 R C 2.397 178.654 176.300 -0.072 0.000 1.137 100 R CA 2.086 58.145 56.100 -0.068 0.000 0.951 100 R CB -0.875 29.377 30.300 -0.079 0.000 0.851 100 R HN 0.454 nan 8.270 nan 0.000 0.434 101 T N 1.557 116.048 114.554 -0.105 0.000 2.732 101 T HA -0.042 4.298 4.350 -0.017 0.000 0.261 101 T C 1.882 176.505 174.700 -0.129 0.000 1.040 101 T CA 1.300 63.336 62.100 -0.106 0.000 1.145 101 T CB -0.160 68.635 68.868 -0.122 0.000 0.866 101 T HN 0.155 nan 8.240 nan 0.000 0.427 102 L N 0.721 121.813 121.223 -0.217 0.000 2.046 102 L HA -0.033 4.297 4.340 -0.017 0.000 0.208 102 L C 2.971 179.777 176.870 -0.107 0.000 1.077 102 L CA 1.436 56.051 54.840 -0.376 0.000 0.747 102 L CB -0.975 40.636 42.059 -0.746 0.000 0.896 102 L HN 0.377 nan 8.230 nan 0.000 0.432 103 G N -0.517 108.264 108.800 -0.031 0.000 2.414 103 G HA2 -0.190 3.759 3.960 -0.017 0.000 0.215 103 G HA3 -0.190 3.759 3.960 -0.017 0.000 0.215 103 G C 1.446 176.379 174.900 0.055 0.000 1.188 103 G CA 0.409 45.547 45.100 0.063 0.000 0.783 103 G HN 0.386 nan 8.290 nan 0.000 0.537 104 E N -0.303 119.907 120.200 0.017 0.000 2.112 104 E HA 0.059 4.399 4.350 -0.017 0.000 0.190 104 E C 2.431 179.044 176.600 0.022 0.000 0.979 104 E CA 0.731 57.141 56.400 0.017 0.000 0.814 104 E CB -0.052 29.649 29.700 0.002 0.000 0.762 104 E HN 0.412 nan 8.360 nan 0.000 0.460 105 M N -0.733 118.875 119.600 0.013 0.000 2.492 105 M HA 0.168 4.638 4.480 -0.017 0.000 0.255 105 M C 1.457 177.785 176.300 0.047 0.000 1.139 105 M CA 0.633 55.943 55.300 0.017 0.000 1.096 105 M CB 0.651 33.247 32.600 -0.007 0.000 1.360 105 M HN -0.005 nan 8.290 nan 0.000 0.480 106 M N -0.321 119.333 119.600 0.090 0.000 2.414 106 M HA 0.179 4.649 4.480 -0.017 0.000 0.357 106 M C -0.226 176.245 176.300 0.286 0.000 1.059 106 M CA 0.002 55.418 55.300 0.194 0.000 0.959 106 M CB 1.108 33.851 32.600 0.238 0.000 1.522 106 M HN 0.037 nan 8.290 nan 0.000 0.551 107 Q N -0.739 119.176 119.800 0.192 0.000 2.481 107 Q HA -0.181 4.148 4.340 -0.017 0.000 0.272 107 Q C -0.795 175.305 176.000 0.166 0.000 1.157 107 Q CA 1.050 56.935 55.803 0.137 0.000 0.935 107 Q CB -2.812 25.964 28.738 0.063 0.000 1.338 107 Q HN 0.393 nan 8.270 nan 0.000 0.494 108 F N 0.708 120.655 119.950 -0.005 0.000 2.471 108 F HA 0.155 4.671 4.527 -0.018 0.000 0.353 108 F C 1.525 177.323 175.800 -0.003 0.000 1.113 108 F CA -0.099 57.899 58.000 -0.004 0.000 1.262 108 F CB 0.710 39.706 39.000 -0.007 0.000 1.146 108 F HN -0.243 nan 8.300 nan 0.000 0.578 109 T N 2.208 116.841 114.554 0.132 0.000 2.870 109 T HA 0.386 4.725 4.350 -0.017 0.000 0.300 109 T C 0.126 174.903 174.700 0.128 0.000 0.989 109 T CA -0.229 61.926 62.100 0.092 0.000 1.139 109 T CB 0.138 69.031 68.868 0.041 0.000 0.920 109 T HN 0.694 nan 8.240 nan 0.000 0.537 110 T N -0.415 114.193 114.554 0.089 0.000 2.893 110 T HA 0.606 4.946 4.350 -0.017 0.000 0.291 110 T C 0.410 175.138 174.700 0.048 0.000 1.028 110 T CA -1.164 60.980 62.100 0.072 0.000 0.995 110 T CB 0.515 69.413 68.868 0.049 0.000 1.051 110 T HN 0.856 nan 8.240 nan 0.000 0.470 111 C N 0.972 120.298 119.300 0.043 0.000 2.347 111 C HA 0.825 5.275 4.460 -0.017 0.000 0.366 111 C C 0.819 175.826 174.990 0.028 0.000 1.241 111 C CA -0.814 58.226 59.018 0.036 0.000 2.360 111 C CB 0.078 27.843 27.740 0.041 0.000 2.290 111 C HN 0.932 nan 8.230 nan 0.000 0.587 112 S N 0.991 116.709 115.700 0.029 0.000 2.603 112 S HA 0.437 4.897 4.470 -0.017 0.000 0.268 112 S C 0.198 174.814 174.600 0.026 0.000 1.317 112 S CA -0.359 57.855 58.200 0.024 0.000 1.012 112 S CB 0.266 63.481 63.200 0.025 0.000 0.926 112 S HN 0.588 nan 8.310 nan 0.000 0.539 113 I N 2.969 123.547 120.570 0.013 0.000 2.496 113 I HA 0.207 4.366 4.170 -0.017 0.000 0.285 113 I C 1.067 177.187 176.117 0.006 0.000 1.080 113 I CA -0.073 61.229 61.300 0.004 0.000 1.404 113 I CB -0.323 37.667 38.000 -0.016 0.000 1.403 113 I HN 0.682 nan 8.210 nan 0.000 0.539 114 T N 5.096 119.658 114.554 0.013 0.000 2.932 114 T HA 0.858 5.197 4.350 -0.017 0.000 0.289 114 T C -0.161 174.371 174.700 -0.281 0.000 1.039 114 T CA -1.046 61.062 62.100 0.014 0.000 1.024 114 T CB 2.422 71.430 68.868 0.233 0.000 1.090 114 T HN 0.603 nan 8.240 nan 0.000 0.496 115 R N 0.033 120.374 120.500 -0.265 0.000 2.668 115 R HA 0.657 4.986 4.340 -0.017 0.000 0.272 115 R C -1.374 174.835 176.300 -0.151 0.000 1.019 115 R CA -0.929 54.959 56.100 -0.353 0.000 0.894 115 R CB 2.427 32.636 30.300 -0.152 0.000 1.228 115 R HN 0.697 nan 8.270 nan 0.000 0.460 116 T N 2.670 117.157 114.554 -0.111 0.000 2.930 116 T HA 0.293 4.633 4.350 -0.017 0.000 0.313 116 T C 0.536 175.247 174.700 0.018 0.000 1.019 116 T CA -0.536 61.589 62.100 0.043 0.000 1.004 116 T CB 0.649 69.612 68.868 0.158 0.000 0.987 116 T HN 0.383 nan 8.240 nan 0.000 0.456 117 L N 1.260 122.495 121.223 0.020 0.000 2.607 117 L HA 0.236 4.565 4.340 -0.017 0.000 0.228 117 L C 0.834 177.729 176.870 0.041 0.000 1.123 117 L CA -0.129 54.723 54.840 0.020 0.000 0.890 117 L CB 0.077 42.142 42.059 0.011 0.000 1.103 117 L HN 0.471 nan 8.230 nan 0.000 0.468 118 E N -0.151 120.082 120.200 0.056 0.000 2.390 118 E HA 0.046 4.385 4.350 -0.017 0.000 0.261 118 E C -0.490 176.140 176.600 0.050 0.000 1.076 118 E CA -0.315 56.128 56.400 0.071 0.000 0.905 118 E CB 0.629 30.385 29.700 0.094 0.000 0.984 118 E HN 0.047 nan 8.360 nan 0.000 0.427 119 H N 0.485 119.486 119.070 -0.115 0.000 2.764 119 H HA 0.019 4.565 4.556 -0.017 0.000 0.341 119 H C -0.647 174.492 175.328 -0.316 0.000 1.072 119 H CA 0.084 55.992 56.048 -0.234 0.000 1.444 119 H CB 0.302 29.846 29.762 -0.363 0.000 1.458 119 H HN 0.420 nan 8.280 nan 0.000 0.572 120 H N 4.996 123.594 119.070 -0.787 0.000 3.004 120 H HA 0.098 4.644 4.556 -0.017 0.000 0.267 120 H C -0.229 174.687 175.328 -0.687 0.000 1.165 120 H CA -0.288 55.437 56.048 -0.540 0.000 1.450 120 H CB -0.487 29.092 29.762 -0.306 0.000 1.488 120 H HN 0.612 nan 8.280 nan 0.000 0.478 121 H N 4.829 123.651 119.070 -0.414 0.000 3.082 121 H HA -0.034 4.512 4.556 -0.017 0.000 0.275 121 H C 0.861 176.105 175.328 -0.140 0.000 1.032 121 H CA 0.288 56.254 56.048 -0.136 0.000 1.477 121 H CB 0.020 29.760 29.762 -0.036 0.000 1.520 121 H HN 0.725 nan 8.280 nan 0.000 0.521 122 H N 0.000 119.083 119.070 0.021 0.000 2.539 122 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 122 H CA 0.000 56.069 56.048 0.035 0.000 1.023 122 H CB 0.000 29.810 29.762 0.081 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496