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 3hkb_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.042 52.037 0.009 0.000 0.836 4 A CB 0.000 19.007 19.000 0.012 0.000 0.831 5 D N 1.249 121.654 120.400 0.009 0.000 2.590 5 D HA 0.391 5.031 4.640 -0.000 0.000 0.280 5 D C 0.838 177.146 176.300 0.012 0.000 1.197 5 D CA -0.380 53.625 54.000 0.008 0.000 0.967 5 D CB 0.318 41.123 40.800 0.008 0.000 0.987 5 D HN 0.300 nan 8.370 nan 0.000 0.508 6 M N 1.167 120.774 119.600 0.012 0.000 2.126 6 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 6 M C 1.192 177.507 176.300 0.025 0.000 1.073 6 M CA 1.862 57.173 55.300 0.019 0.000 1.103 6 M CB -1.220 31.385 32.600 0.009 0.000 1.284 6 M HN 0.548 nan 8.290 nan 0.000 0.420 7 E N -0.272 119.937 120.200 0.016 0.000 2.369 7 E HA -0.013 4.337 4.350 -0.000 0.000 0.165 7 E C -0.287 176.337 176.600 0.040 0.000 1.622 7 E CA 0.504 56.917 56.400 0.020 0.000 0.660 7 E CB -2.882 26.830 29.700 0.020 0.000 1.085 7 E HN 0.738 nan 8.360 nan 0.000 0.346 8 V N 0.300 120.235 119.914 0.035 0.000 2.356 8 V HA 0.754 4.874 4.120 -0.000 0.000 0.258 8 V C 1.156 177.293 176.094 0.071 0.000 1.065 8 V CA 0.243 62.591 62.300 0.080 0.000 0.935 8 V CB 1.016 32.845 31.823 0.011 0.000 1.061 8 V HN 1.880 nan 8.190 nan 0.000 0.484 9 I N 4.059 124.686 120.570 0.095 0.000 2.278 9 I HA 0.638 4.808 4.170 -0.000 0.000 0.296 9 I C 0.505 176.688 176.117 0.111 0.000 1.121 9 I CA -0.974 60.370 61.300 0.074 0.000 1.267 9 I CB -0.126 37.906 38.000 0.054 0.000 1.447 9 I HN 0.860 nan 8.210 nan 0.000 0.509 10 E N 6.028 126.289 120.200 0.103 0.000 1.881 10 E HA 0.402 4.752 4.350 -0.000 0.000 0.264 10 E C -0.372 176.291 176.600 0.106 0.000 1.243 10 E CA -0.319 56.171 56.400 0.149 0.000 0.965 10 E CB -0.267 29.487 29.700 0.090 0.000 1.055 10 E HN 0.726 nan 8.360 nan 0.000 0.412 11 L N 1.219 122.503 121.223 0.103 0.000 2.384 11 L HA 0.412 4.752 4.340 -0.000 0.000 0.258 11 L C -0.100 176.802 176.870 0.054 0.000 1.266 11 L CA -0.520 54.355 54.840 0.059 0.000 1.162 11 L CB -0.953 41.128 42.059 0.036 0.000 1.375 11 L HN 0.505 nan 8.230 nan 0.000 0.420 12 N N 1.447 120.180 118.700 0.054 0.000 4.225 12 N HA -0.139 4.601 4.740 -0.000 0.000 0.321 12 N C -1.525 174.017 175.510 0.054 0.000 2.220 12 N CA -0.091 52.985 53.050 0.043 0.000 2.781 12 N CB 0.288 38.792 38.487 0.029 0.000 0.345 12 N HN 0.688 nan 8.380 nan 0.000 0.569 13 K N 2.394 122.818 120.400 0.041 0.000 2.316 13 K HA 0.723 5.043 4.320 -0.000 0.000 0.251 13 K C -0.782 175.835 176.600 0.028 0.000 0.934 13 K CA -0.511 55.800 56.287 0.040 0.000 0.802 13 K CB 1.962 34.481 32.500 0.033 0.000 1.171 13 K HN 0.590 nan 8.250 nan 0.000 0.426 14 C N 0.342 119.659 119.300 0.027 0.000 3.161 14 C HA 0.330 4.790 4.460 -0.000 0.000 0.330 14 C C 2.119 177.119 174.990 0.017 0.000 1.396 14 C CA -0.377 58.653 59.018 0.020 0.000 1.536 14 C CB 1.926 29.678 27.740 0.019 0.000 1.978 14 C HN 0.989 nan 8.230 nan 0.000 0.454 15 T N 0.066 114.628 114.554 0.013 0.000 2.821 15 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 15 T C 1.070 175.777 174.700 0.011 0.000 1.046 15 T CA 2.290 64.396 62.100 0.011 0.000 1.139 15 T CB -0.205 68.668 68.868 0.008 0.000 0.871 15 T HN 0.926 nan 8.240 nan 0.000 0.454 16 S N -0.640 115.067 115.700 0.012 0.000 2.902 16 S HA 0.625 5.095 4.470 -0.000 0.000 0.250 16 S C 0.306 174.916 174.600 0.016 0.000 1.046 16 S CA 0.027 58.234 58.200 0.013 0.000 1.069 16 S CB 0.670 63.876 63.200 0.009 0.000 0.967 16 S HN 0.565 nan 8.310 nan 0.000 0.530 17 G N 0.266 109.079 108.800 0.021 0.000 2.772 17 G HA2 0.683 4.643 3.960 -0.000 0.000 0.284 17 G HA3 0.683 4.643 3.960 -0.000 0.000 0.284 17 G C -1.580 173.346 174.900 0.044 0.000 1.217 17 G CA -0.658 44.459 45.100 0.028 0.000 0.831 17 G HN 0.520 nan 8.290 nan 0.000 0.523 18 Q N -1.296 118.538 119.800 0.056 0.000 3.293 18 Q HA 0.479 4.819 4.340 -0.000 0.000 0.169 18 Q C -1.034 175.031 176.000 0.108 0.000 0.959 18 Q CA 0.407 56.268 55.803 0.096 0.000 1.272 18 Q CB -0.033 28.782 28.738 0.128 0.000 1.677 18 Q HN 1.301 nan 8.270 nan 0.000 0.616 19 S N 2.353 118.109 115.700 0.093 0.000 2.681 19 S HA 1.026 5.496 4.470 -0.000 0.000 0.299 19 S C -0.617 174.086 174.600 0.171 0.000 1.113 19 S CA -0.223 57.993 58.200 0.026 0.000 1.013 19 S CB 0.734 63.921 63.200 -0.022 0.000 1.076 19 S HN 0.772 nan 8.310 nan 0.000 0.534 20 F N -1.132 118.818 119.950 0.000 0.000 2.746 20 F HA 0.618 5.145 4.527 -0.000 0.000 0.311 20 F C -1.100 174.700 175.800 0.000 0.000 1.135 20 F CA -1.014 56.986 58.000 0.000 0.000 0.954 20 F CB 0.841 39.841 39.000 0.000 0.000 1.276 20 F HN 0.684 nan 8.300 nan 0.000 0.440 21 E N 1.527 121.813 120.200 0.143 0.000 2.222 21 E HA 0.600 4.950 4.350 -0.000 0.000 0.267 21 E C -1.990 174.708 176.600 0.165 0.000 0.884 21 E CA -1.287 55.142 56.400 0.048 0.000 0.764 21 E CB 2.666 32.368 29.700 0.003 0.000 1.169 21 E HN 0.876 nan 8.360 nan 0.000 0.413 22 V N 4.344 124.335 119.914 0.129 0.000 2.204 22 V HA 0.423 4.543 4.120 -0.000 0.000 0.264 22 V C 0.077 176.211 176.094 0.067 0.000 1.106 22 V CA -0.108 62.273 62.300 0.136 0.000 0.947 22 V CB -0.101 31.832 31.823 0.183 0.000 1.164 22 V HN 0.762 nan 8.190 nan 0.000 0.461 23 I N 5.260 125.861 120.570 0.052 0.000 2.662 23 I HA 0.284 4.453 4.170 -0.000 0.000 0.285 23 I C 0.866 177.002 176.117 0.030 0.000 1.161 23 I CA 0.700 62.019 61.300 0.032 0.000 1.415 23 I CB 0.564 38.580 38.000 0.026 0.000 1.385 23 I HN 0.698 nan 8.210 nan 0.000 0.552 24 L N 4.728 125.966 121.223 0.024 0.000 2.445 24 L HA 0.527 4.867 4.340 -0.000 0.000 0.207 24 L C 1.304 178.184 176.870 0.016 0.000 1.053 24 L CA 1.749 56.602 54.840 0.023 0.000 0.841 24 L CB -0.478 41.595 42.059 0.022 0.000 1.074 24 L HN 0.877 nan 8.230 nan 0.000 0.479 25 K N 0.296 120.703 120.400 0.013 0.000 2.468 25 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 25 K C -2.581 174.024 176.600 0.008 0.000 0.932 25 K CA -1.411 54.882 56.287 0.010 0.000 0.794 25 K CB -0.487 32.018 32.500 0.008 0.000 1.241 25 K HN 0.007 nan 8.250 nan 0.000 0.428 26 P HA 0.019 nan 4.420 nan 0.000 0.263 26 P C -1.666 175.637 177.300 0.005 0.000 1.162 26 P CA -0.679 62.425 63.100 0.006 0.000 0.758 26 P CB 0.164 31.867 31.700 0.005 0.000 0.773 27 P HA -0.204 nan 4.420 nan 0.000 0.219 27 P C -0.027 177.275 177.300 0.003 0.000 1.158 27 P CA 1.495 64.597 63.100 0.003 0.000 0.895 27 P CB -0.073 31.629 31.700 0.003 0.000 0.792 28 S N -4.316 111.386 115.700 0.003 0.000 3.823 28 S HA 0.076 4.546 4.470 -0.000 0.000 0.560 28 S C -0.135 174.466 174.600 0.002 0.000 0.724 28 S CA 0.351 58.553 58.200 0.002 0.000 1.394 28 S CB -1.891 61.310 63.200 0.002 0.000 0.856 28 S HN 0.451 nan 8.310 nan 0.000 0.768 29 F N -2.077 117.874 119.950 0.002 0.000 4.413 29 F HA 0.574 5.101 4.527 -0.000 0.000 0.272 29 F C 0.024 175.825 175.800 0.001 0.000 0.796 29 F CA 0.725 58.726 58.000 0.001 0.000 0.772 29 F CB -0.836 38.165 39.000 0.001 0.000 2.131 29 F HN 1.360 nan 8.300 nan 0.000 0.355 46 S N 1.602 117.302 115.700 -0.001 0.000 2.407 46 S HA 0.232 4.701 4.470 -0.000 0.000 0.235 46 S C 1.258 175.857 174.600 -0.001 0.000 1.036 46 S CA 1.697 59.896 58.200 -0.001 0.000 1.013 46 S CB -0.909 62.291 63.200 -0.001 0.000 0.820 46 S HN 1.820 nan 8.310 nan 0.000 0.476 47 L N 0.034 121.256 121.223 -0.001 0.000 2.619 47 L HA 0.046 4.386 4.340 -0.000 0.000 0.533 47 L C 0.858 177.728 176.870 -0.001 0.000 1.002 47 L CA 1.613 56.453 54.840 -0.001 0.000 1.266 47 L CB -2.380 39.678 42.059 -0.001 0.000 1.549 47 L HN 0.787 nan 8.230 nan 0.000 0.778 48 E N 1.833 122.032 120.200 -0.001 0.000 2.046 48 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 48 E C 1.543 178.143 176.600 -0.001 0.000 0.982 48 E CA 2.060 58.459 56.400 -0.001 0.000 0.800 48 E CB 0.041 29.740 29.700 -0.001 0.000 0.756 48 E HN 1.563 nan 8.360 nan 0.000 0.449 49 E N 0.427 120.626 120.200 -0.001 0.000 2.755 49 E HA -0.362 3.988 4.350 -0.000 0.000 0.241 49 E C 0.830 177.429 176.600 -0.001 0.000 0.977 49 E CA 3.133 59.532 56.400 -0.001 0.000 1.398 49 E CB -1.576 28.124 29.700 -0.002 0.000 1.343 49 E HN 0.415 nan 8.360 nan 0.000 0.482 50 I N 1.274 121.844 120.570 -0.001 0.000 2.453 50 I HA 0.297 4.467 4.170 -0.000 0.000 0.300 50 I C 0.574 176.691 176.117 -0.000 0.000 1.159 50 I CA 0.966 62.266 61.300 -0.001 0.000 1.379 50 I CB -0.877 37.123 38.000 -0.000 0.000 1.460 50 I HN 0.492 nan 8.210 nan 0.000 0.601 51 Q N 2.886 122.686 119.800 -0.000 0.000 1.930 51 Q HA 0.339 4.679 4.340 -0.000 0.000 0.190 51 Q C 0.966 176.966 176.000 -0.000 0.000 0.766 51 Q CA 0.359 56.162 55.803 0.000 0.000 0.931 51 Q CB -0.857 27.881 28.738 0.000 0.000 1.227 51 Q HN 0.697 nan 8.270 nan 0.000 0.417 52 K N 1.329 121.729 120.400 -0.001 0.000 2.630 52 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 52 K C 1.219 177.819 176.600 -0.001 0.000 1.024 52 K CA 0.624 56.910 56.287 -0.002 0.000 1.157 52 K CB -0.319 32.179 32.500 -0.003 0.000 0.899 52 K HN 0.301 nan 8.250 nan 0.000 0.501 53 K N -1.546 118.854 120.400 0.000 0.000 2.550 53 K HA 0.239 4.558 4.320 -0.000 0.000 0.205 53 K C 1.337 177.939 176.600 0.003 0.000 1.429 53 K CA 0.065 56.352 56.287 0.001 0.000 0.997 53 K CB 0.420 32.921 32.500 0.001 0.000 1.328 53 K HN 0.181 nan 8.250 nan 0.000 0.546 54 L N 2.212 123.437 121.223 0.003 0.000 2.418 54 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 54 L C 1.308 178.181 176.870 0.005 0.000 1.125 54 L CA 1.575 56.417 54.840 0.004 0.000 0.835 54 L CB 0.118 42.179 42.059 0.003 0.000 0.953 54 L HN 0.203 nan 8.230 nan 0.000 0.454 55 E N -2.232 117.970 120.200 0.004 0.000 2.562 55 E HA 0.247 4.597 4.350 -0.000 0.000 0.214 55 E C 1.377 177.980 176.600 0.004 0.000 0.979 55 E CA 0.577 56.980 56.400 0.004 0.000 1.002 55 E CB 0.145 29.846 29.700 0.002 0.000 1.048 55 E HN 0.266 nan 8.360 nan 0.000 0.488 56 A N 1.006 123.829 122.820 0.004 0.000 2.169 56 A HA 0.495 4.815 4.320 -0.000 0.000 0.210 56 A C 2.200 179.790 177.584 0.011 0.000 1.168 56 A CA 0.659 52.698 52.037 0.003 0.000 0.813 56 A CB 0.063 19.063 19.000 -0.000 0.000 0.861 56 A HN 0.314 nan 8.150 nan 0.000 0.481 57 A N -0.317 122.510 122.820 0.012 0.000 2.081 57 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 57 A C 1.791 179.389 177.584 0.022 0.000 1.158 57 A CA 1.229 53.276 52.037 0.018 0.000 0.724 57 A CB -0.250 18.758 19.000 0.013 0.000 0.826 57 A HN 0.543 nan 8.150 nan 0.000 0.463 58 E N -0.370 119.841 120.200 0.019 0.000 2.285 58 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 58 E C 1.461 178.080 176.600 0.032 0.000 0.997 58 E CA 0.508 56.921 56.400 0.021 0.000 0.845 58 E CB 0.077 29.786 29.700 0.015 0.000 0.782 58 E HN 0.386 nan 8.360 nan 0.000 0.491 59 E N 0.805 121.022 120.200 0.029 0.000 2.152 59 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 59 E C 1.964 178.610 176.600 0.078 0.000 0.983 59 E CA 0.736 57.156 56.400 0.035 0.000 0.818 59 E CB 0.034 29.738 29.700 0.006 0.000 0.758 59 E HN 0.252 nan 8.360 nan 0.000 0.467 60 R N 0.010 120.556 120.500 0.078 0.000 2.073 60 R HA -0.025 4.314 4.340 -0.000 0.000 0.229 60 R C 2.484 178.860 176.300 0.126 0.000 1.120 60 R CA 1.065 57.239 56.100 0.124 0.000 0.967 60 R CB -0.293 30.055 30.300 0.079 0.000 0.862 60 R HN 0.102 nan 8.270 nan 0.000 0.436 61 R N 1.737 122.279 120.500 0.070 0.000 2.052 61 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 61 R C 1.951 178.278 176.300 0.045 0.000 1.145 61 R CA 1.312 57.435 56.100 0.038 0.000 0.952 61 R CB -0.141 30.171 30.300 0.020 0.000 0.847 61 R HN -0.070 nan 8.270 nan 0.000 0.431 62 K N -0.664 119.770 120.400 0.057 0.000 2.520 62 K HA -0.236 4.084 4.320 -0.000 0.000 0.198 62 K C 1.395 178.057 176.600 0.104 0.000 1.045 62 K CA 1.587 57.908 56.287 0.058 0.000 0.934 62 K CB -0.118 32.412 32.500 0.050 0.000 0.766 62 K HN 0.326 nan 8.250 nan 0.000 0.483 63 Y N 0.103 120.391 120.300 -0.020 0.000 2.439 63 Y HA -0.009 4.541 4.550 -0.000 0.000 0.281 63 Y C 1.736 177.614 175.900 -0.037 0.000 1.145 63 Y CA 0.992 59.076 58.100 -0.028 0.000 1.252 63 Y CB -0.335 38.111 38.460 -0.022 0.000 1.271 63 Y HN 0.082 nan 8.280 nan 0.000 0.516 64 Q N 0.423 120.000 119.800 -0.372 0.000 2.515 64 Q HA -0.078 4.262 4.340 -0.000 0.000 0.212 64 Q C 1.617 177.466 176.000 -0.251 0.000 0.970 64 Q CA 1.568 57.093 55.803 -0.463 0.000 0.941 64 Q CB -0.192 28.395 28.738 -0.252 0.000 0.998 64 Q HN 0.644 nan 8.270 nan 0.000 0.518 65 E N 0.761 120.865 120.200 -0.159 0.000 2.251 65 E HA 0.050 4.399 4.350 -0.000 0.000 0.194 65 E C 0.931 177.466 176.600 -0.108 0.000 0.964 65 E CA 0.667 57.006 56.400 -0.103 0.000 0.868 65 E CB 0.067 29.736 29.700 -0.052 0.000 0.828 65 E HN 0.393 nan 8.360 nan 0.000 0.481 66 A N 1.275 124.030 122.820 -0.109 0.000 2.310 66 A HA 0.027 4.347 4.320 -0.000 0.000 0.230 66 A C 1.452 178.944 177.584 -0.153 0.000 1.294 66 A CA 0.691 52.678 52.037 -0.084 0.000 0.898 66 A CB -0.320 18.673 19.000 -0.012 0.000 0.917 66 A HN 0.411 nan 8.150 nan 0.000 0.491 67 E N -1.535 118.512 120.200 -0.255 0.000 2.629 67 E HA 0.217 4.567 4.350 -0.000 0.000 0.197 67 E C 1.288 177.667 176.600 -0.368 0.000 0.955 67 E CA 0.599 56.764 56.400 -0.392 0.000 1.191 67 E CB -0.157 29.224 29.700 -0.533 0.000 1.175 67 E HN 0.363 nan 8.360 nan 0.000 0.501 68 L N 1.950 123.042 121.223 -0.218 0.000 3.301 68 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 68 L C 1.369 178.205 176.870 -0.057 0.000 1.240 68 L CA 0.965 55.758 54.840 -0.077 0.000 1.038 68 L CB -1.330 40.703 42.059 -0.043 0.000 1.406 68 L HN 0.396 nan 8.230 nan 0.000 0.409 69 L N -2.408 118.764 121.223 -0.086 0.000 3.048 69 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 69 L C 1.799 178.644 176.870 -0.041 0.000 1.057 69 L CA 0.426 55.238 54.840 -0.047 0.000 1.073 69 L CB 0.263 42.293 42.059 -0.049 0.000 1.802 69 L HN 0.322 nan 8.230 nan 0.000 0.562 70 K N -0.798 119.545 120.400 -0.096 0.000 2.446 70 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 70 K C 0.165 176.751 176.600 -0.024 0.000 1.027 70 K CA 0.159 56.404 56.287 -0.068 0.000 1.166 70 K CB -0.017 32.429 32.500 -0.089 0.000 0.869 70 K HN 0.520 nan 8.250 nan 0.000 0.504 71 H N -0.984 118.073 119.070 -0.023 0.000 2.592 71 H HA 0.100 4.656 4.556 -0.000 0.000 0.279 71 H C 0.567 175.884 175.328 -0.018 0.000 1.089 71 H CA -0.330 55.704 56.048 -0.023 0.000 1.150 71 H CB 0.912 30.654 29.762 -0.034 0.000 1.575 71 H HN 0.012 nan 8.280 nan 0.000 0.547 72 L N -0.606 120.673 121.223 0.093 0.000 2.730 72 L HA 0.319 4.659 4.340 -0.000 0.000 0.236 72 L C 2.103 178.999 176.870 0.044 0.000 1.061 72 L CA 0.662 55.535 54.840 0.055 0.000 0.898 72 L CB 0.129 42.208 42.059 0.032 0.000 1.270 72 L HN 0.152 nan 8.230 nan 0.000 0.500 73 A N -1.100 121.743 122.820 0.040 0.000 2.235 73 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 73 A C 1.989 179.601 177.584 0.048 0.000 1.172 73 A CA 0.950 53.009 52.037 0.036 0.000 0.786 73 A CB -0.249 18.766 19.000 0.025 0.000 0.804 73 A HN 0.435 nan 8.150 nan 0.000 0.479 74 E N -0.370 119.866 120.200 0.060 0.000 2.038 74 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 74 E C 1.903 178.534 176.600 0.051 0.000 0.967 74 E CA 0.881 57.314 56.400 0.056 0.000 0.816 74 E CB -0.047 29.691 29.700 0.064 0.000 0.784 74 E HN 0.440 nan 8.360 nan 0.000 0.456 75 K N 1.038 121.465 120.400 0.044 0.000 2.228 75 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 75 K C 1.970 178.629 176.600 0.099 0.000 1.045 75 K CA 1.293 57.612 56.287 0.053 0.000 0.931 75 K CB 0.016 32.538 32.500 0.037 0.000 0.727 75 K HN -0.150 nan 8.250 nan 0.000 0.458 76 R N 0.861 121.405 120.500 0.073 0.000 2.075 76 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 76 R C 1.131 177.473 176.300 0.071 0.000 1.114 76 R CA 1.156 57.293 56.100 0.062 0.000 0.972 76 R CB -0.125 30.199 30.300 0.040 0.000 0.869 76 R HN 0.198 nan 8.270 nan 0.000 0.437 77 E N -0.355 119.890 120.200 0.076 0.000 2.357 77 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 77 E C 0.137 176.807 176.600 0.117 0.000 1.177 77 E CA 0.368 56.811 56.400 0.072 0.000 0.998 77 E CB 0.033 29.766 29.700 0.056 0.000 1.106 77 E HN 0.397 nan 8.360 nan 0.000 0.470 78 H N -0.856 118.217 119.070 0.004 0.000 2.735 78 H HA 0.168 4.724 4.556 -0.000 0.000 0.250 78 H C 1.563 176.891 175.328 0.000 0.000 0.948 78 H CA 0.571 56.619 56.048 0.001 0.000 1.137 78 H CB 0.524 30.285 29.762 -0.001 0.000 1.440 78 H HN -0.019 nan 8.280 nan 0.000 0.444 79 E N 0.416 120.584 120.200 -0.054 0.000 2.058 79 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 79 E C 2.531 179.080 176.600 -0.084 0.000 0.997 79 E CA 2.206 58.546 56.400 -0.099 0.000 0.801 79 E CB 0.034 29.718 29.700 -0.026 0.000 0.746 79 E HN 0.517 nan 8.360 nan 0.000 0.450 80 R N 1.018 121.497 120.500 -0.035 0.000 2.127 80 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 80 R C 1.928 178.205 176.300 -0.038 0.000 1.134 80 R CA 2.021 58.106 56.100 -0.024 0.000 0.975 80 R CB -1.127 29.173 30.300 -0.000 0.000 0.865 80 R HN 0.261 nan 8.270 nan 0.000 0.447 81 E N -0.410 119.758 120.200 -0.054 0.000 2.028 81 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 81 E C 2.557 179.095 176.600 -0.103 0.000 0.984 81 E CA 1.261 57.628 56.400 -0.055 0.000 0.800 81 E CB -0.166 29.532 29.700 -0.005 0.000 0.758 81 E HN 0.419 nan 8.360 nan 0.000 0.448 82 V N 1.632 121.418 119.914 -0.213 0.000 2.261 82 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 82 V C 2.715 178.744 176.094 -0.108 0.000 1.047 82 V CA 3.008 65.194 62.300 -0.189 0.000 1.015 82 V CB -1.473 30.177 31.823 -0.288 0.000 0.642 82 V HN 0.305 nan 8.190 nan 0.000 0.446 83 I N 1.008 121.520 120.570 -0.096 0.000 2.236 83 I HA -0.313 3.857 4.170 -0.000 0.000 0.249 83 I C 2.371 178.463 176.117 -0.041 0.000 1.102 83 I CA 3.150 64.415 61.300 -0.059 0.000 1.365 83 I CB -1.338 36.634 38.000 -0.047 0.000 1.051 83 I HN 0.865 nan 8.210 nan 0.000 0.420 84 Q N -0.136 119.641 119.800 -0.039 0.000 2.319 84 Q HA 0.270 4.610 4.340 -0.000 0.000 0.202 84 Q C 1.788 177.776 176.000 -0.021 0.000 0.896 84 Q CA 0.795 56.584 55.803 -0.023 0.000 0.942 84 Q CB -0.129 28.600 28.738 -0.016 0.000 1.083 84 Q HN 0.629 nan 8.270 nan 0.000 0.510 85 K N 1.027 121.408 120.400 -0.030 0.000 2.044 85 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 85 K C 2.157 178.745 176.600 -0.021 0.000 1.045 85 K CA 1.057 57.330 56.287 -0.024 0.000 0.951 85 K CB -1.108 31.374 32.500 -0.031 0.000 0.738 85 K HN 0.409 nan 8.250 nan 0.000 0.443 86 A N 0.690 123.492 122.820 -0.029 0.000 1.940 86 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 86 A C 2.419 179.994 177.584 -0.015 0.000 1.176 86 A CA 1.692 53.712 52.037 -0.028 0.000 0.631 86 A CB -0.423 18.557 19.000 -0.033 0.000 0.814 86 A HN 0.486 nan 8.150 nan 0.000 0.446 87 I N -0.563 120.001 120.570 -0.011 0.000 2.353 87 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 87 I C 2.960 179.083 176.117 0.009 0.000 1.119 87 I CA 1.389 62.690 61.300 0.001 0.000 1.417 87 I CB -0.177 37.822 38.000 -0.002 0.000 1.078 87 I HN 0.496 nan 8.210 nan 0.000 0.421 88 E N 0.834 121.036 120.200 0.004 0.000 2.274 88 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 88 E C 1.712 178.324 176.600 0.020 0.000 0.996 88 E CA 1.323 57.729 56.400 0.011 0.000 0.840 88 E CB -0.647 29.056 29.700 0.006 0.000 0.772 88 E HN 0.823 nan 8.360 nan 0.000 0.491 89 E N -1.577 118.633 120.200 0.016 0.000 2.511 89 E HA 0.103 4.453 4.350 -0.000 0.000 0.209 89 E C 1.635 178.257 176.600 0.036 0.000 0.986 89 E CA 0.343 56.757 56.400 0.023 0.000 0.974 89 E CB 0.120 29.820 29.700 -0.001 0.000 1.030 89 E HN 0.243 nan 8.360 nan 0.000 0.490 90 N N 1.006 119.727 118.700 0.036 0.000 2.368 90 N HA -0.036 4.704 4.740 -0.000 0.000 0.176 90 N C 1.476 177.057 175.510 0.118 0.000 1.021 90 N CA 0.829 53.924 53.050 0.075 0.000 0.888 90 N CB -0.057 38.454 38.487 0.041 0.000 0.995 90 N HN 0.057 nan 8.380 nan 0.000 0.437 91 N N 0.814 119.557 118.700 0.072 0.000 2.272 91 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 91 N C 1.125 176.679 175.510 0.072 0.000 1.014 91 N CA 0.591 53.677 53.050 0.060 0.000 0.870 91 N CB -0.374 38.135 38.487 0.036 0.000 0.975 91 N HN 0.354 nan 8.380 nan 0.000 0.433 92 N N -0.091 118.664 118.700 0.092 0.000 2.300 92 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 92 N C 1.441 177.046 175.510 0.159 0.000 1.016 92 N CA 0.249 53.357 53.050 0.098 0.000 0.876 92 N CB -0.190 38.348 38.487 0.085 0.000 0.979 92 N HN 0.102 nan 8.380 nan 0.000 0.432 93 F N 1.127 121.076 119.950 -0.002 0.000 2.128 93 F HA 0.039 4.566 4.527 -0.000 0.000 0.295 93 F C 2.089 177.888 175.800 -0.001 0.000 1.100 93 F CA 0.492 58.491 58.000 -0.001 0.000 1.260 93 F CB -0.567 38.432 39.000 -0.002 0.000 1.009 93 F HN -0.101 nan 8.300 nan 0.000 0.476 94 I N 1.243 121.832 120.570 0.032 0.000 2.060 94 I HA -0.238 3.931 4.170 -0.000 0.000 0.233 94 I C 2.489 178.560 176.117 -0.076 0.000 1.054 94 I CA 2.471 63.727 61.300 -0.073 0.000 1.318 94 I CB -0.889 37.112 38.000 0.002 0.000 1.054 94 I HN 0.056 nan 8.210 nan 0.000 0.395 95 K N 0.398 120.784 120.400 -0.023 0.000 2.665 95 K HA -0.032 4.288 4.320 -0.000 0.000 0.196 95 K C 1.425 178.012 176.600 -0.022 0.000 1.021 95 K CA 1.334 57.608 56.287 -0.021 0.000 1.066 95 K CB -0.955 31.543 32.500 -0.003 0.000 0.849 95 K HN 0.543 nan 8.250 nan 0.000 0.500 96 M N -1.821 117.757 119.600 -0.036 0.000 3.058 96 M HA 0.321 4.801 4.480 -0.000 0.000 0.242 96 M C 1.642 177.889 176.300 -0.088 0.000 1.512 96 M CA 1.206 56.484 55.300 -0.035 0.000 1.274 96 M CB 0.587 33.191 32.600 0.008 0.000 1.179 96 M HN 0.215 nan 8.290 nan 0.000 0.573 97 A N 1.171 123.879 122.820 -0.186 0.000 2.411 97 A HA 0.119 4.439 4.320 -0.000 0.000 0.251 97 A C 1.690 179.128 177.584 -0.244 0.000 1.317 97 A CA -0.018 51.862 52.037 -0.263 0.000 0.904 97 A CB -0.471 18.244 19.000 -0.476 0.000 0.993 97 A HN 0.549 nan 8.150 nan 0.000 0.504 98 K N 0.748 121.050 120.400 -0.163 0.000 2.121 98 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 98 K C 1.569 178.122 176.600 -0.079 0.000 1.041 98 K CA 1.290 57.509 56.287 -0.113 0.000 0.969 98 K CB -0.116 32.335 32.500 -0.083 0.000 0.799 98 K HN 0.522 nan 8.250 nan 0.000 0.456 99 E N 0.881 121.043 120.200 -0.064 0.000 2.481 99 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 99 E C 1.438 178.012 176.600 -0.043 0.000 1.047 99 E CA 0.698 57.071 56.400 -0.044 0.000 0.867 99 E CB 0.075 29.756 29.700 -0.032 0.000 0.858 99 E HN 0.229 nan 8.360 nan 0.000 0.513 100 K N 1.378 121.743 120.400 -0.057 0.000 2.515 100 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 100 K C 1.836 178.409 176.600 -0.045 0.000 1.038 100 K CA 1.092 57.349 56.287 -0.049 0.000 0.967 100 K CB -0.614 31.848 32.500 -0.062 0.000 0.780 100 K HN 0.355 nan 8.250 nan 0.000 0.483 101 L N -2.504 118.690 121.223 -0.049 0.000 2.515 101 L HA 0.412 4.752 4.340 -0.000 0.000 0.202 101 L C 2.588 179.440 176.870 -0.030 0.000 1.056 101 L CA 0.983 55.799 54.840 -0.041 0.000 0.847 101 L CB 0.252 42.281 42.059 -0.051 0.000 1.131 101 L HN 0.166 nan 8.230 nan 0.000 0.484 102 A N -0.168 122.633 122.820 -0.031 0.000 2.172 102 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 102 A C 1.993 179.567 177.584 -0.018 0.000 1.154 102 A CA 1.587 53.610 52.037 -0.023 0.000 0.701 102 A CB -0.734 18.252 19.000 -0.024 0.000 0.789 102 A HN 0.607 nan 8.150 nan 0.000 0.465 103 Q N -0.362 119.427 119.800 -0.019 0.000 2.219 103 Q HA 0.298 4.638 4.340 -0.000 0.000 0.209 103 Q C 1.401 177.394 176.000 -0.012 0.000 0.854 103 Q CA 0.666 56.461 55.803 -0.014 0.000 0.960 103 Q CB -0.459 28.271 28.738 -0.013 0.000 1.116 103 Q HN 0.676 nan 8.270 nan 0.000 0.500 104 K N -1.152 119.240 120.400 -0.014 0.000 2.413 104 K HA 0.378 4.698 4.320 -0.000 0.000 0.204 104 K C 0.937 177.532 176.600 -0.009 0.000 1.041 104 K CA 0.108 56.389 56.287 -0.011 0.000 1.082 104 K CB 0.309 32.800 32.500 -0.014 0.000 0.871 104 K HN 0.375 nan 8.250 nan 0.000 0.535 105 M N -0.047 119.547 119.600 -0.010 0.000 2.338 105 M HA 0.152 4.632 4.480 -0.000 0.000 0.276 105 M C 0.690 176.987 176.300 -0.004 0.000 1.057 105 M CA 0.361 55.657 55.300 -0.007 0.000 1.079 105 M CB 1.024 33.618 32.600 -0.009 0.000 1.547 105 M HN -0.036 nan 8.290 nan 0.000 0.549 106 E N -0.637 119.560 120.200 -0.005 0.000 2.465 106 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 106 E C 1.055 177.654 176.600 -0.001 0.000 1.053 106 E CA 0.132 56.530 56.400 -0.003 0.000 0.869 106 E CB 0.432 30.129 29.700 -0.004 0.000 0.977 106 E HN 0.285 nan 8.360 nan 0.000 0.483 107 S N 0.491 116.190 115.700 -0.001 0.000 2.468 107 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 107 S C 1.648 176.252 174.600 0.006 0.000 1.051 107 S CA -0.126 58.075 58.200 0.002 0.000 0.943 107 S CB 0.228 63.427 63.200 -0.000 0.000 0.810 107 S HN 0.312 nan 8.310 nan 0.000 0.509 108 N N 2.034 120.738 118.700 0.006 0.000 2.083 108 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 108 N C 1.892 177.410 175.510 0.013 0.000 1.047 108 N CA 1.114 54.170 53.050 0.011 0.000 0.845 108 N CB -0.270 38.221 38.487 0.007 0.000 1.025 108 N HN 0.246 nan 8.380 nan 0.000 0.428 109 K N 0.915 121.320 120.400 0.008 0.000 2.059 109 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 109 K C 2.093 178.701 176.600 0.012 0.000 1.050 109 K CA 2.235 58.527 56.287 0.008 0.000 0.927 109 K CB -0.345 32.157 32.500 0.003 0.000 0.714 109 K HN 0.364 nan 8.250 nan 0.000 0.447 110 E N 1.237 121.444 120.200 0.010 0.000 2.153 110 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 110 E C 1.649 178.261 176.600 0.019 0.000 0.988 110 E CA 1.620 58.027 56.400 0.012 0.000 0.811 110 E CB -0.794 28.910 29.700 0.007 0.000 0.746 110 E HN 0.632 nan 8.360 nan 0.000 0.466 111 N N -0.817 117.896 118.700 0.023 0.000 2.083 111 N HA -0.146 4.593 4.740 -0.000 0.000 0.190 111 N C 2.264 177.814 175.510 0.067 0.000 1.047 111 N CA 1.060 54.130 53.050 0.034 0.000 0.845 111 N CB -0.121 38.383 38.487 0.029 0.000 1.025 111 N HN 0.394 nan 8.380 nan 0.000 0.428 112 R N 1.696 122.239 120.500 0.071 0.000 2.120 112 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 112 R C 1.572 177.915 176.300 0.072 0.000 1.123 112 R CA 1.309 57.463 56.100 0.090 0.000 0.975 112 R CB -0.099 30.225 30.300 0.039 0.000 0.866 112 R HN 0.321 nan 8.270 nan 0.000 0.446 113 E N 0.151 120.378 120.200 0.045 0.000 2.085 113 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 113 E C 1.888 178.516 176.600 0.046 0.000 0.994 113 E CA 1.384 57.803 56.400 0.032 0.000 0.801 113 E CB -0.075 29.637 29.700 0.020 0.000 0.743 113 E HN 0.552 nan 8.360 nan 0.000 0.453 114 A N 0.741 123.595 122.820 0.056 0.000 1.968 114 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 114 A C 1.916 179.561 177.584 0.100 0.000 1.169 114 A CA 1.294 53.364 52.037 0.056 0.000 0.638 114 A CB -0.530 18.490 19.000 0.033 0.000 0.812 114 A HN 0.234 nan 8.150 nan 0.000 0.446 115 H N -0.077 118.992 119.070 -0.002 0.000 2.423 115 H HA -0.009 4.547 4.556 -0.000 0.000 0.297 115 H C 2.040 177.367 175.328 -0.002 0.000 1.075 115 H CA 1.867 57.913 56.048 -0.002 0.000 1.342 115 H CB -0.281 29.479 29.762 -0.002 0.000 1.395 115 H HN 0.314 nan 8.280 nan 0.000 0.530 116 L N -0.456 120.820 121.223 0.088 0.000 2.249 116 L HA 0.476 4.816 4.340 -0.000 0.000 0.207 116 L C 2.600 179.489 176.870 0.032 0.000 1.090 116 L CA 1.424 56.269 54.840 0.009 0.000 0.802 116 L CB -1.615 40.430 42.059 -0.024 0.000 0.947 116 L HN 0.520 nan 8.230 nan 0.000 0.453 117 A N -1.292 121.553 122.820 0.043 0.000 2.275 117 A HA 0.564 4.884 4.320 -0.000 0.000 0.212 117 A C 2.261 179.867 177.584 0.037 0.000 1.201 117 A CA 1.085 53.141 52.037 0.031 0.000 0.843 117 A CB -0.367 18.646 19.000 0.023 0.000 0.873 117 A HN 1.113 nan 8.150 nan 0.000 0.492 118 A N -0.584 122.271 122.820 0.057 0.000 2.197 118 A HA 0.291 4.611 4.320 -0.000 0.000 0.210 118 A C 1.797 179.415 177.584 0.057 0.000 1.180 118 A CA 0.932 52.998 52.037 0.049 0.000 0.846 118 A CB -0.382 18.644 19.000 0.042 0.000 0.884 118 A HN 0.663 nan 8.150 nan 0.000 0.487 119 M N -1.936 117.710 119.600 0.076 0.000 2.495 119 M HA 0.399 4.879 4.480 -0.000 0.000 0.237 119 M C 1.004 177.324 176.300 0.032 0.000 1.131 119 M CA 1.167 56.504 55.300 0.062 0.000 1.032 119 M CB 0.006 32.648 32.600 0.070 0.000 1.513 119 M HN 0.134 nan 8.290 nan 0.000 0.488 120 L N 0.100 121.340 121.223 0.027 0.000 2.349 120 L HA 0.207 4.547 4.340 -0.000 0.000 0.200 120 L C 2.346 179.227 176.870 0.017 0.000 1.064 120 L CA 0.944 55.795 54.840 0.018 0.000 0.821 120 L CB -0.114 41.953 42.059 0.014 0.000 1.027 120 L HN 0.526 nan 8.230 nan 0.000 0.476 121 E N -0.437 119.774 120.200 0.018 0.000 2.409 121 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 121 E C 2.076 178.683 176.600 0.013 0.000 1.024 121 E CA 0.905 57.314 56.400 0.014 0.000 0.861 121 E CB 0.053 29.761 29.700 0.013 0.000 0.788 121 E HN 0.280 nan 8.360 nan 0.000 0.521 122 R N -0.586 119.924 120.500 0.015 0.000 2.075 122 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 122 R C 1.904 178.211 176.300 0.012 0.000 1.114 122 R CA 0.996 57.103 56.100 0.012 0.000 0.972 122 R CB -0.073 30.237 30.300 0.017 0.000 0.869 122 R HN 0.217 nan 8.270 nan 0.000 0.437 123 L N 0.338 121.570 121.223 0.016 0.000 2.127 123 L HA 0.013 4.353 4.340 -0.000 0.000 0.203 123 L C 2.105 178.987 176.870 0.021 0.000 1.080 123 L CA 1.566 56.416 54.840 0.017 0.000 0.768 123 L CB -0.338 41.730 42.059 0.016 0.000 0.924 123 L HN 0.122 nan 8.230 nan 0.000 0.444 124 Q N -0.823 118.989 119.800 0.019 0.000 2.170 124 Q HA -0.232 4.107 4.340 -0.000 0.000 0.203 124 Q C 2.037 178.054 176.000 0.028 0.000 0.976 124 Q CA 1.361 57.176 55.803 0.021 0.000 0.858 124 Q CB -0.017 28.731 28.738 0.017 0.000 0.907 124 Q HN 0.390 nan 8.270 nan 0.000 0.433 125 E N 0.386 120.600 120.200 0.023 0.000 2.268 125 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 125 E C 0.882 177.504 176.600 0.037 0.000 0.995 125 E CA 0.806 57.220 56.400 0.024 0.000 0.836 125 E CB 0.235 29.940 29.700 0.008 0.000 0.763 125 E HN 0.168 nan 8.360 nan 0.000 0.491 126 K N 0.004 120.428 120.400 0.041 0.000 2.372 126 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 126 K C 0.379 177.048 176.600 0.115 0.000 1.022 126 K CA 0.001 56.329 56.287 0.069 0.000 1.125 126 K CB 0.505 33.024 32.500 0.031 0.000 0.855 126 K HN -0.049 nan 8.250 nan 0.000 0.524 127 D N 0.054 120.502 120.400 0.081 0.000 2.455 127 D HA 0.001 4.641 4.640 -0.000 0.000 0.228 127 D C 1.684 178.016 176.300 0.053 0.000 1.070 127 D CA 0.599 54.635 54.000 0.059 0.000 0.881 127 D CB 0.573 41.394 40.800 0.034 0.000 1.087 127 D HN 0.057 nan 8.370 nan 0.000 0.498 128 K N 0.316 120.753 120.400 0.061 0.000 2.525 128 K HA -0.057 4.263 4.320 -0.000 0.000 0.192 128 K C 1.535 178.188 176.600 0.090 0.000 1.029 128 K CA 0.862 57.182 56.287 0.054 0.000 1.029 128 K CB -0.879 31.647 32.500 0.043 0.000 0.814 128 K HN 0.263 nan 8.250 nan 0.000 0.503 129 H N -0.392 118.679 119.070 0.002 0.000 2.399 129 H HA 0.369 4.925 4.556 -0.000 0.000 0.300 129 H C 2.240 177.569 175.328 0.001 0.000 1.048 129 H CA 1.417 57.466 56.048 0.002 0.000 1.370 129 H CB 0.097 29.860 29.762 0.002 0.000 1.428 129 H HN 0.302 nan 8.280 nan 0.000 0.534 130 A N 0.758 123.497 122.820 -0.135 0.000 1.902 130 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 130 A C 2.416 179.933 177.584 -0.110 0.000 1.181 130 A CA 2.174 54.105 52.037 -0.177 0.000 0.623 130 A CB -1.304 17.650 19.000 -0.077 0.000 0.818 130 A HN 0.698 nan 8.150 nan 0.000 0.443 131 E N -1.101 119.069 120.200 -0.051 0.000 2.265 131 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 131 E C 1.561 178.141 176.600 -0.033 0.000 0.996 131 E CA 1.922 58.303 56.400 -0.031 0.000 0.832 131 E CB -1.049 28.646 29.700 -0.007 0.000 0.756 131 E HN 0.948 nan 8.360 nan 0.000 0.491 132 E N -0.861 119.315 120.200 -0.040 0.000 2.501 132 E HA 0.526 4.876 4.350 -0.000 0.000 0.201 132 E C 1.475 178.043 176.600 -0.054 0.000 1.016 132 E CA 0.643 57.030 56.400 -0.021 0.000 0.920 132 E CB 0.653 30.371 29.700 0.029 0.000 1.023 132 E HN 0.377 nan 8.360 nan 0.000 0.474 133 V N -0.904 118.932 119.914 -0.131 0.000 3.398 133 V HA 0.210 4.330 4.120 -0.000 0.000 0.298 133 V C 1.971 178.002 176.094 -0.106 0.000 1.496 133 V CA 0.561 62.777 62.300 -0.141 0.000 1.044 133 V CB 0.814 32.480 31.823 -0.263 0.000 0.880 133 V HN 0.385 nan 8.190 nan 0.000 0.443 134 R N 1.364 121.809 120.500 -0.092 0.000 2.080 134 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 134 R C 2.262 178.538 176.300 -0.039 0.000 1.107 134 R CA 1.581 57.645 56.100 -0.059 0.000 0.980 134 R CB -0.213 30.056 30.300 -0.052 0.000 0.879 134 R HN 0.354 nan 8.270 nan 0.000 0.439 135 K N 0.498 120.877 120.400 -0.035 0.000 2.520 135 K HA -0.145 4.175 4.320 -0.000 0.000 0.197 135 K C 1.391 177.979 176.600 -0.020 0.000 1.043 135 K CA 1.855 58.128 56.287 -0.022 0.000 0.944 135 K CB -1.170 31.320 32.500 -0.017 0.000 0.770 135 K HN 0.454 nan 8.250 nan 0.000 0.480 136 N N -0.513 118.171 118.700 -0.027 0.000 2.416 136 N HA -0.050 4.689 4.740 -0.000 0.000 0.177 136 N C 2.074 177.574 175.510 -0.017 0.000 1.036 136 N CA 1.340 54.379 53.050 -0.020 0.000 0.901 136 N CB -0.004 38.468 38.487 -0.024 0.000 0.976 136 N HN 0.511 nan 8.380 nan 0.000 0.444 137 K N 0.211 120.599 120.400 -0.020 0.000 2.098 137 K HA 0.154 4.473 4.320 -0.000 0.000 0.203 137 K C 1.874 178.467 176.600 -0.012 0.000 1.051 137 K CA 1.451 57.728 56.287 -0.016 0.000 0.957 137 K CB -1.546 30.943 32.500 -0.019 0.000 0.738 137 K HN 0.453 nan 8.250 nan 0.000 0.447 138 E N -0.034 120.159 120.200 -0.012 0.000 2.505 138 E HA 0.477 4.827 4.350 -0.000 0.000 0.197 138 E C 1.268 177.863 176.600 -0.007 0.000 1.111 138 E CA 0.988 57.382 56.400 -0.009 0.000 0.887 138 E CB -1.039 28.655 29.700 -0.010 0.000 0.913 138 E HN 1.137 nan 8.360 nan 0.000 0.517 139 L N -2.879 118.340 121.223 -0.007 0.000 3.521 139 L HA 0.811 5.151 4.340 -0.000 0.000 0.323 139 L C 1.155 178.023 176.870 -0.004 0.000 1.268 139 L CA 0.718 55.555 54.840 -0.005 0.000 1.064 139 L CB -0.660 41.396 42.059 -0.004 0.000 1.455 139 L HN 0.560 nan 8.230 nan 0.000 0.622 140 K N 0.011 120.408 120.400 -0.005 0.000 3.050 140 K HA 0.753 5.073 4.320 -0.000 0.000 0.185 140 K C -0.329 176.269 176.600 -0.004 0.000 1.147 140 K CA 0.664 56.949 56.287 -0.004 0.000 0.916 140 K CB -0.133 32.365 32.500 -0.004 0.000 1.119 140 K HN 1.575 nan 8.250 nan 0.000 0.605 141 E N 0.000 120.198 120.200 -0.004 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 141 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440