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 1yjd_1_C DATA FIRST_RESID 1 DATA SEQUENCE NKILVKQSPM LVAYDNAVNL ScKYSYNLFS REFRASLHKG LDSAVEVcVV DATA SEQUENCE YGNYSQQLQV YSKTGFNcDG KLGNESVTFY LQNLYVNQTD IYFcKIEVMY DATA SEQUENCE PPPYLDNEKS NGTIIHVK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 1 N CA 0.000 53.055 53.050 0.008 0.000 0.885 1 N CB 0.000 38.500 38.487 0.021 0.000 1.341 2 K N 1.513 121.912 120.400 -0.002 0.000 2.588 2 K HA 0.457 4.777 4.320 0.000 0.000 0.250 2 K C -1.032 175.568 176.600 0.000 0.000 0.972 2 K CA -0.330 55.951 56.287 -0.011 0.000 0.821 2 K CB 1.534 34.038 32.500 0.006 0.000 1.249 2 K HN 0.481 nan 8.250 nan 0.000 0.442 3 I N 2.666 123.217 120.570 -0.031 0.000 2.720 3 I HA 0.161 4.331 4.170 0.000 0.000 0.287 3 I C 0.443 176.598 176.117 0.063 0.000 1.090 3 I CA -0.607 60.696 61.300 0.005 0.000 1.384 3 I CB 0.442 38.391 38.000 -0.085 0.000 1.420 3 I HN 0.139 nan 8.210 nan 0.000 0.575 4 L N 5.325 126.612 121.223 0.107 0.000 2.343 4 L HA 0.565 4.905 4.340 0.000 0.000 0.275 4 L C -0.426 176.531 176.870 0.144 0.000 1.056 4 L CA -0.598 54.304 54.840 0.103 0.000 0.804 4 L CB 1.761 43.867 42.059 0.077 0.000 1.203 4 L HN 0.295 nan 8.230 nan 0.000 0.440 5 V N 1.843 121.819 119.914 0.102 0.000 2.482 5 V HA 0.472 4.592 4.120 0.000 0.000 0.295 5 V C -0.439 175.664 176.094 0.015 0.000 1.026 5 V CA -1.003 61.336 62.300 0.065 0.000 0.856 5 V CB 1.760 33.659 31.823 0.126 0.000 1.001 5 V HN 0.640 nan 8.190 nan 0.000 0.424 6 K N 4.417 124.792 120.400 -0.042 0.000 2.394 6 K HA 0.666 4.986 4.320 0.000 0.000 0.260 6 K C -0.616 175.948 176.600 -0.060 0.000 0.967 6 K CA -0.502 55.764 56.287 -0.035 0.000 0.855 6 K CB 1.835 34.315 32.500 -0.035 0.000 1.101 6 K HN 0.899 nan 8.250 nan 0.000 0.433 7 Q N 0.718 120.498 119.800 -0.033 0.000 2.451 7 Q HA 0.454 4.794 4.340 0.000 0.000 0.281 7 Q C -0.680 175.302 176.000 -0.030 0.000 1.099 7 Q CA -1.134 54.647 55.803 -0.038 0.000 0.806 7 Q CB 1.647 30.371 28.738 -0.023 0.000 1.419 7 Q HN 0.241 nan 8.270 nan 0.000 0.427 8 S N 2.464 118.145 115.700 -0.032 0.000 2.563 8 S HA 0.027 4.497 4.470 0.000 0.000 0.284 8 S C -1.424 173.161 174.600 -0.026 0.000 1.331 8 S CA -0.724 57.460 58.200 -0.027 0.000 1.047 8 S CB 0.409 63.593 63.200 -0.027 0.000 0.859 8 S HN 0.569 nan 8.310 nan 0.000 0.514 9 P HA 0.004 nan 4.420 nan 0.000 0.220 9 P C 0.141 177.431 177.300 -0.016 0.000 1.152 9 P CA 0.944 64.033 63.100 -0.017 0.000 0.812 9 P CB 0.312 32.007 31.700 -0.008 0.000 0.792 10 M N -0.688 118.906 119.600 -0.009 0.000 2.520 10 M HA 0.494 4.974 4.480 0.000 0.000 0.283 10 M C -2.154 174.149 176.300 0.003 0.000 1.237 10 M CA -0.953 54.349 55.300 0.003 0.000 0.885 10 M CB 2.409 35.020 32.600 0.019 0.000 1.727 10 M HN -0.321 nan 8.290 nan 0.000 0.468 11 L N 3.812 125.043 121.223 0.013 0.000 2.528 11 L HA 0.520 4.860 4.340 0.000 0.000 0.267 11 L C -1.308 175.580 176.870 0.030 0.000 0.961 11 L CA -0.898 53.946 54.840 0.006 0.000 0.866 11 L CB 2.109 44.153 42.059 -0.025 0.000 1.248 11 L HN 0.419 nan 8.230 nan 0.000 0.404 12 V N 2.664 122.597 119.914 0.031 0.000 2.406 12 V HA 0.476 4.596 4.120 0.000 0.000 0.272 12 V C 0.773 176.874 176.094 0.012 0.000 1.043 12 V CA -0.441 61.871 62.300 0.020 0.000 0.915 12 V CB 1.503 33.333 31.823 0.012 0.000 0.988 12 V HN 0.827 nan 8.190 nan 0.000 0.466 13 A N 5.287 128.099 122.820 -0.014 0.000 2.477 13 A HA 0.398 4.718 4.320 0.000 0.000 0.246 13 A C -0.672 176.931 177.584 0.032 0.000 1.078 13 A CA -0.009 52.030 52.037 0.003 0.000 0.770 13 A CB -0.135 18.847 19.000 -0.030 0.000 1.011 13 A HN 0.950 nan 8.150 nan 0.000 0.494 14 Y N 1.832 122.113 120.300 -0.031 0.000 2.334 14 Y HA 0.429 4.979 4.550 0.000 0.000 0.336 14 Y C -0.014 175.879 175.900 -0.012 0.000 0.960 14 Y CA -0.364 57.719 58.100 -0.027 0.000 1.164 14 Y CB 1.008 39.455 38.460 -0.023 0.000 1.155 14 Y HN 0.897 nan 8.280 nan 0.000 0.478 15 D N 4.124 124.088 120.400 -0.726 0.000 2.981 15 D HA -0.284 4.356 4.640 0.000 0.000 0.223 15 D C -0.234 175.887 176.300 -0.297 0.000 1.151 15 D CA 1.718 55.343 54.000 -0.625 0.000 0.827 15 D CB -1.444 38.799 40.800 -0.928 0.000 1.101 15 D HN 0.936 nan 8.370 nan 0.000 0.426 16 N N -2.631 115.950 118.700 -0.199 0.000 2.776 16 N HA -0.188 4.552 4.740 0.000 0.000 0.250 16 N C -0.385 175.068 175.510 -0.094 0.000 1.112 16 N CA 1.274 54.245 53.050 -0.131 0.000 0.733 16 N CB -0.880 37.519 38.487 -0.147 0.000 1.097 16 N HN 0.580 nan 8.380 nan 0.000 0.558 17 A N -1.096 121.699 122.820 -0.043 0.000 2.527 17 A HA 0.939 5.259 4.320 0.000 0.000 0.293 17 A C -0.687 176.959 177.584 0.103 0.000 1.117 17 A CA -0.301 51.774 52.037 0.064 0.000 0.723 17 A CB 2.268 21.370 19.000 0.170 0.000 1.313 17 A HN 0.416 nan 8.150 nan 0.000 0.411 18 V N 0.172 120.180 119.914 0.156 0.000 3.279 18 V HA 0.546 4.666 4.120 0.000 0.000 0.296 18 V C -1.929 174.231 176.094 0.111 0.000 1.470 18 V CA -0.923 61.431 62.300 0.091 0.000 1.065 18 V CB 2.524 34.354 31.823 0.011 0.000 1.124 18 V HN 0.915 nan 8.190 nan 0.000 0.461 19 N N 3.339 122.055 118.700 0.027 0.000 2.531 19 N HA 0.408 5.148 4.740 0.000 0.000 0.268 19 N C -1.414 174.110 175.510 0.024 0.000 1.023 19 N CA -0.439 52.618 53.050 0.012 0.000 0.896 19 N CB 1.815 40.248 38.487 -0.090 0.000 1.233 19 N HN 0.430 nan 8.380 nan 0.000 0.512 20 L N 1.992 123.269 121.223 0.090 0.000 2.334 20 L HA 0.234 4.574 4.340 0.000 0.000 0.286 20 L C 0.706 177.654 176.870 0.129 0.000 1.108 20 L CA 0.245 55.155 54.840 0.117 0.000 0.875 20 L CB -0.037 42.143 42.059 0.202 0.000 1.246 20 L HN 0.312 nan 8.230 nan 0.000 0.439 21 S N 2.411 118.126 115.700 0.026 0.000 2.457 21 S HA 0.395 4.865 4.470 0.000 0.000 0.289 21 S C -0.316 174.241 174.600 -0.072 0.000 1.163 21 S CA -0.371 57.804 58.200 -0.042 0.000 1.078 21 S CB 0.548 63.707 63.200 -0.069 0.000 0.987 21 S HN 0.637 nan 8.310 nan 0.000 0.482 22 c N 4.722 123.224 118.600 -0.163 0.000 2.281 22 c HA 0.479 5.049 4.570 0.000 0.000 0.323 22 c C 0.284 173.991 174.090 -0.638 0.000 1.270 22 c CA -1.106 55.019 56.329 -0.340 0.000 1.559 22 c CB 0.133 42.455 42.510 -0.314 0.000 2.239 22 c HN 0.809 nan 8.230 nan 0.000 0.488 23 K N 2.726 122.855 120.400 -0.450 0.000 2.285 23 K HA 0.451 4.771 4.320 0.000 0.000 0.286 23 K C -0.988 175.391 176.600 -0.369 0.000 1.072 23 K CA -0.127 55.953 56.287 -0.345 0.000 0.913 23 K CB 0.405 32.811 32.500 -0.157 0.000 1.067 23 K HN 0.625 nan 8.250 nan 0.000 0.479 24 Y N 0.458 120.756 120.300 -0.003 0.000 2.545 24 Y HA 0.238 4.788 4.550 -0.000 0.000 0.324 24 Y C 0.816 176.735 175.900 0.032 0.000 1.220 24 Y CA -1.018 57.088 58.100 0.010 0.000 1.290 24 Y CB 1.782 40.238 38.460 -0.007 0.000 1.355 24 Y HN 0.387 nan 8.280 nan 0.000 0.516 25 S N 1.205 117.059 115.700 0.255 0.000 2.514 25 S HA 0.420 4.890 4.470 0.000 0.000 0.179 25 S C -1.741 173.018 174.600 0.264 0.000 1.409 25 S CA -0.202 58.103 58.200 0.176 0.000 1.138 25 S CB -1.047 62.234 63.200 0.135 0.000 1.217 25 S HN 0.522 nan 8.310 nan 0.000 0.493 26 Y N 1.971 122.294 120.300 0.039 0.000 2.638 26 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 26 Y C -0.367 175.523 175.900 -0.016 0.000 1.182 26 Y CA -0.824 57.268 58.100 -0.013 0.000 1.102 26 Y CB 0.719 39.136 38.460 -0.072 0.000 1.343 26 Y HN 0.699 nan 8.280 nan 0.000 0.463 27 N N 2.255 120.655 118.700 -0.500 0.000 4.303 27 N HA -0.299 4.441 4.740 0.000 0.000 0.329 27 N C -0.177 175.289 175.510 -0.073 0.000 1.396 27 N CA 0.854 53.716 53.050 -0.313 0.000 3.142 27 N CB 0.076 38.452 38.487 -0.186 0.000 0.298 27 N HN 0.785 nan 8.380 nan 0.000 0.922 28 L N 1.817 123.012 121.223 -0.047 0.000 2.095 28 L HA 0.468 4.808 4.340 0.000 0.000 0.204 28 L C 0.365 177.346 176.870 0.184 0.000 1.080 28 L CA 1.628 56.492 54.840 0.039 0.000 0.759 28 L CB -0.322 41.754 42.059 0.029 0.000 0.914 28 L HN 0.782 nan 8.230 nan 0.000 0.439 29 F N -1.673 118.247 119.950 -0.050 0.000 2.945 29 F HA 0.336 4.863 4.527 -0.000 0.000 0.336 29 F C -0.532 175.246 175.800 -0.035 0.000 1.122 29 F CA -0.301 57.686 58.000 -0.022 0.000 0.880 29 F CB -0.317 38.684 39.000 0.002 0.000 1.477 29 F HN 0.010 nan 8.300 nan 0.000 0.454 30 S N 3.248 118.000 115.700 -1.579 0.000 3.781 30 S HA 0.090 4.560 4.470 0.000 0.000 0.657 30 S C -0.859 173.126 174.600 -1.026 0.000 0.579 30 S CA 0.507 57.951 58.200 -1.261 0.000 1.435 30 S CB -0.622 62.253 63.200 -0.541 0.000 0.862 30 S HN 0.846 nan 8.310 nan 0.000 0.955 31 R N 0.712 120.504 120.500 -1.179 0.000 2.741 31 R HA 0.422 4.762 4.340 0.000 0.000 0.274 31 R C -1.148 174.743 176.300 -0.681 0.000 1.029 31 R CA -1.084 54.457 56.100 -0.931 0.000 0.880 31 R CB 0.913 31.051 30.300 -0.270 0.000 1.264 31 R HN 0.458 nan 8.270 nan 0.000 0.465 32 E N 1.686 121.761 120.200 -0.209 0.000 2.115 32 E HA 0.333 4.683 4.350 0.000 0.000 0.282 32 E C -1.321 175.264 176.600 -0.025 0.000 0.987 32 E CA -0.399 55.944 56.400 -0.094 0.000 0.797 32 E CB 0.610 30.427 29.700 0.195 0.000 1.086 32 E HN 0.344 nan 8.360 nan 0.000 0.397 33 F N 2.124 121.982 119.950 -0.154 0.000 2.603 33 F HA 0.615 5.142 4.527 0.000 0.000 0.317 33 F C -1.114 174.707 175.800 0.035 0.000 1.066 33 F CA -1.380 56.568 58.000 -0.087 0.000 0.941 33 F CB 1.281 40.181 39.000 -0.166 0.000 1.291 33 F HN 0.188 nan 8.300 nan 0.000 0.472 34 R N 2.442 123.208 120.500 0.443 0.000 2.468 34 R HA 0.732 5.072 4.340 0.000 0.000 0.302 34 R C -1.379 175.136 176.300 0.359 0.000 1.041 34 R CA -0.607 55.744 56.100 0.417 0.000 0.899 34 R CB 1.309 31.809 30.300 0.334 0.000 1.167 34 R HN 1.099 nan 8.270 nan 0.000 0.483 35 A N 2.358 125.427 122.820 0.415 0.000 2.304 35 A HA 0.676 4.995 4.320 0.000 0.000 0.301 35 A C -0.664 177.124 177.584 0.339 0.000 1.132 35 A CA -0.324 51.907 52.037 0.323 0.000 0.819 35 A CB 1.230 20.420 19.000 0.317 0.000 1.094 35 A HN 0.645 nan 8.150 nan 0.000 0.492 36 S N 0.151 116.035 115.700 0.306 0.000 2.548 36 S HA 0.567 5.037 4.470 0.000 0.000 0.276 36 S C -1.352 173.095 174.600 -0.255 0.000 1.129 36 S CA -0.410 57.799 58.200 0.015 0.000 0.931 36 S CB 1.432 64.652 63.200 0.032 0.000 1.068 36 S HN 0.741 nan 8.310 nan 0.000 0.480 37 L N 3.410 124.217 121.223 -0.693 0.000 2.333 37 L HA 0.640 4.980 4.340 0.000 0.000 0.280 37 L C -1.459 175.007 176.870 -0.673 0.000 1.004 37 L CA -0.058 54.357 54.840 -0.708 0.000 0.820 37 L CB 0.865 42.290 42.059 -1.057 0.000 1.247 37 L HN 0.765 nan 8.230 nan 0.000 0.416 38 H N 3.231 122.238 119.070 -0.105 0.000 2.600 38 H HA 0.510 5.066 4.556 -0.000 0.000 0.357 38 H C -0.954 174.298 175.328 -0.126 0.000 1.106 38 H CA -0.797 55.196 56.048 -0.091 0.000 1.193 38 H CB 1.738 31.492 29.762 -0.013 0.000 1.594 38 H HN 0.394 nan 8.280 nan 0.000 0.526 39 K N 2.489 122.773 120.400 -0.194 0.000 2.182 39 K HA 0.612 4.932 4.320 0.000 0.000 0.262 39 K C -0.523 175.968 176.600 -0.181 0.000 0.957 39 K CA -0.330 55.655 56.287 -0.504 0.000 0.842 39 K CB 1.109 33.086 32.500 -0.872 0.000 1.099 39 K HN 0.983 nan 8.250 nan 0.000 0.438 40 G N 2.910 111.649 108.800 -0.102 0.000 2.697 40 G HA2 -0.130 3.830 3.960 0.000 0.000 0.684 40 G HA3 -0.130 3.830 3.960 0.000 0.000 0.684 40 G C -0.242 174.759 174.900 0.168 0.000 1.274 40 G CA -0.772 44.341 45.100 0.022 0.000 0.806 40 G HN 0.453 nan 8.290 nan 0.000 0.644 41 L N 1.158 122.459 121.223 0.130 0.000 2.201 41 L HA 0.107 4.447 4.340 0.000 0.000 0.212 41 L C 2.280 179.142 176.870 -0.013 0.000 1.105 41 L CA 2.692 57.606 54.840 0.124 0.000 0.775 41 L CB -0.564 41.545 42.059 0.083 0.000 0.913 41 L HN 0.828 nan 8.230 nan 0.000 0.440 42 D N -3.103 117.285 120.400 -0.020 0.000 2.388 42 D HA 0.000 4.640 4.640 0.000 0.000 0.221 42 D C 0.757 177.009 176.300 -0.079 0.000 1.133 42 D CA 0.200 54.165 54.000 -0.058 0.000 0.831 42 D CB -0.134 40.647 40.800 -0.032 0.000 0.962 42 D HN 0.012 nan 8.370 nan 0.000 0.502 43 S N -0.562 115.090 115.700 -0.081 0.000 3.312 43 S HA -0.283 4.187 4.470 0.000 0.000 0.388 43 S C 1.503 176.079 174.600 -0.040 0.000 1.020 43 S CA 0.504 58.660 58.200 -0.074 0.000 1.127 43 S CB -1.442 61.623 63.200 -0.225 0.000 0.892 43 S HN 0.743 nan 8.310 nan 0.000 0.475 44 A N 0.633 123.441 122.820 -0.019 0.000 2.021 44 A HA 0.006 4.326 4.320 0.000 0.000 0.206 44 A C 1.224 178.827 177.584 0.031 0.000 1.210 44 A CA 1.553 53.590 52.037 -0.000 0.000 0.733 44 A CB -0.789 18.214 19.000 0.005 0.000 0.839 44 A HN 0.708 nan 8.150 nan 0.000 0.495 45 V N 1.253 121.182 119.914 0.025 0.000 2.617 45 V HA 0.060 4.180 4.120 0.000 0.000 0.304 45 V C 0.561 176.657 176.094 0.004 0.000 1.040 45 V CA 0.631 62.944 62.300 0.022 0.000 1.149 45 V CB 0.341 32.175 31.823 0.019 0.000 0.914 45 V HN 0.634 nan 8.190 nan 0.000 0.487 46 E N 4.325 124.521 120.200 -0.006 0.000 2.035 46 E HA 0.277 4.627 4.350 0.000 0.000 0.271 46 E C 0.544 176.977 176.600 -0.277 0.000 0.953 46 E CA -0.477 55.835 56.400 -0.147 0.000 0.777 46 E CB 1.304 30.968 29.700 -0.060 0.000 1.104 46 E HN 0.497 nan 8.360 nan 0.000 0.408 47 V N 3.783 123.427 119.914 -0.450 0.000 2.295 47 V HA -0.170 3.950 4.120 0.000 0.000 0.246 47 V C 0.917 176.744 176.094 -0.446 0.000 1.049 47 V CA 1.038 62.932 62.300 -0.675 0.000 1.024 47 V CB -0.040 31.271 31.823 -0.854 0.000 0.648 47 V HN 0.810 nan 8.190 nan 0.000 0.447 48 c N -1.210 117.137 118.600 -0.421 0.000 3.170 48 c HA 0.718 5.288 4.570 0.000 0.000 0.319 48 c C -1.092 172.840 174.090 -0.263 0.000 1.260 48 c CA -0.512 55.653 56.329 -0.272 0.000 1.374 48 c CB 1.496 43.930 42.510 -0.127 0.000 1.739 48 c HN 0.216 nan 8.230 nan 0.000 0.479 49 V N 5.533 125.286 119.914 -0.270 0.000 2.498 49 V HA 0.623 4.743 4.120 0.000 0.000 0.283 49 V C -1.217 174.858 176.094 -0.032 0.000 1.015 49 V CA -0.169 62.006 62.300 -0.209 0.000 0.867 49 V CB 1.445 32.983 31.823 -0.474 0.000 1.025 49 V HN 0.719 nan 8.190 nan 0.000 0.441 50 V N 8.116 128.173 119.914 0.238 0.000 2.334 50 V HA 0.356 4.476 4.120 0.000 0.000 0.267 50 V C -0.311 175.994 176.094 0.352 0.000 1.040 50 V CA -0.351 62.117 62.300 0.279 0.000 0.866 50 V CB 0.928 32.890 31.823 0.231 0.000 1.019 50 V HN 0.894 nan 8.190 nan 0.000 0.468 51 Y N 4.409 124.795 120.300 0.144 0.000 2.323 51 Y HA 0.738 5.288 4.550 0.000 0.000 0.331 51 Y C 0.475 176.204 175.900 -0.286 0.000 1.092 51 Y CA -0.198 57.894 58.100 -0.014 0.000 1.150 51 Y CB 1.581 40.084 38.460 0.072 0.000 1.200 51 Y HN 0.644 nan 8.280 nan 0.000 0.472 52 G N 3.387 111.231 108.800 -1.593 0.000 2.563 52 G HA2 0.356 4.316 3.960 0.000 0.000 0.302 52 G HA3 0.356 4.316 3.960 0.000 0.000 0.302 52 G C -1.848 172.147 174.900 -1.509 0.000 1.301 52 G CA -1.099 42.995 45.100 -1.676 0.000 0.965 52 G HN 0.648 nan 8.290 nan 0.000 0.480 53 N N 0.076 118.309 118.700 -0.778 0.000 2.824 53 N HA 0.224 4.964 4.740 0.000 0.000 0.224 53 N C 0.067 175.618 175.510 0.069 0.000 1.418 53 N CA -0.577 52.272 53.050 -0.335 0.000 0.743 53 N CB -0.304 38.036 38.487 -0.246 0.000 1.395 53 N HN 0.590 nan 8.380 nan 0.000 0.548 54 Y N -0.284 119.861 120.300 -0.258 0.000 2.763 54 Y HA -0.482 4.068 4.550 0.000 0.000 0.475 54 Y C 1.776 177.698 175.900 0.037 0.000 1.111 54 Y CA 2.018 59.995 58.100 -0.206 0.000 2.854 54 Y CB -1.824 36.575 38.460 -0.102 0.000 1.106 54 Y HN 0.386 nan 8.280 nan 0.000 0.605 55 S N -0.944 114.910 115.700 0.257 0.000 2.836 55 S HA 0.111 4.581 4.470 0.000 0.000 0.164 55 S C -0.443 174.234 174.600 0.129 0.000 0.714 55 S CA 0.222 58.550 58.200 0.213 0.000 0.906 55 S CB -0.249 63.042 63.200 0.152 0.000 0.702 55 S HN 0.426 nan 8.310 nan 0.000 0.571 56 Q N 2.450 122.300 119.800 0.084 0.000 2.838 56 Q HA -0.192 4.148 4.340 0.000 0.000 0.154 56 Q C -0.773 175.258 176.000 0.051 0.000 1.440 56 Q CA -0.021 55.817 55.803 0.058 0.000 0.571 56 Q CB -0.964 27.804 28.738 0.051 0.000 0.748 56 Q HN 0.299 nan 8.270 nan 0.000 0.352 57 Q N 0.805 120.641 119.800 0.060 0.000 3.102 57 Q HA -0.106 4.234 4.340 0.000 0.000 0.402 57 Q C -0.269 175.766 176.000 0.060 0.000 1.186 57 Q CA 0.315 56.155 55.803 0.061 0.000 1.124 57 Q CB 0.144 28.917 28.738 0.059 0.000 1.200 57 Q HN 0.451 nan 8.270 nan 0.000 0.517 58 L N 2.540 123.803 121.223 0.067 0.000 2.559 58 L HA -0.084 4.256 4.340 0.000 0.000 0.274 58 L C 0.070 177.011 176.870 0.117 0.000 1.205 58 L CA 1.240 56.124 54.840 0.075 0.000 0.907 58 L CB 0.317 42.441 42.059 0.108 0.000 1.153 58 L HN 0.586 nan 8.230 nan 0.000 0.490 59 Q N 3.113 123.015 119.800 0.170 0.000 2.563 59 Q HA 0.344 4.684 4.340 0.000 0.000 0.232 59 Q C -0.945 175.239 176.000 0.308 0.000 1.106 59 Q CA -0.336 55.608 55.803 0.235 0.000 0.913 59 Q CB 1.331 30.242 28.738 0.289 0.000 1.175 59 Q HN 0.570 nan 8.270 nan 0.000 0.540 60 V N 4.598 124.662 119.914 0.250 0.000 2.686 60 V HA 0.567 4.687 4.120 0.000 0.000 0.295 60 V C -1.052 175.238 176.094 0.327 0.000 1.057 60 V CA 0.026 62.476 62.300 0.250 0.000 1.012 60 V CB 0.659 32.592 31.823 0.184 0.000 1.006 60 V HN 0.693 nan 8.190 nan 0.000 0.477 61 Y N 2.565 122.943 120.300 0.130 0.000 2.677 61 Y HA 0.724 5.274 4.550 0.000 0.000 0.334 61 Y C -0.970 174.988 175.900 0.097 0.000 1.196 61 Y CA -0.876 57.284 58.100 0.100 0.000 1.059 61 Y CB 1.345 39.850 38.460 0.076 0.000 1.315 61 Y HN 0.525 nan 8.280 nan 0.000 0.455 62 S N 0.860 116.707 115.700 0.244 0.000 2.571 62 S HA 0.464 4.934 4.470 0.000 0.000 0.284 62 S C -0.495 174.249 174.600 0.240 0.000 1.128 62 S CA -0.778 57.508 58.200 0.144 0.000 0.970 62 S CB 1.662 64.965 63.200 0.171 0.000 1.039 62 S HN 0.763 nan 8.310 nan 0.000 0.485 63 K N 1.422 121.939 120.400 0.194 0.000 2.374 63 K HA 0.164 4.484 4.320 0.000 0.000 0.196 63 K C 1.410 178.106 176.600 0.160 0.000 1.023 63 K CA 0.779 57.180 56.287 0.189 0.000 1.103 63 K CB 0.353 32.960 32.500 0.179 0.000 0.848 63 K HN 0.714 nan 8.250 nan 0.000 0.528 64 T N -3.779 110.892 114.554 0.195 0.000 3.069 64 T HA 0.244 4.594 4.350 0.000 0.000 0.252 64 T C 1.168 176.044 174.700 0.295 0.000 1.053 64 T CA 0.146 62.399 62.100 0.254 0.000 0.964 64 T CB 0.704 69.754 68.868 0.303 0.000 1.005 64 T HN 0.146 nan 8.240 nan 0.000 0.532 65 G N 0.949 109.891 108.800 0.237 0.000 2.131 65 G HA2 -0.177 3.783 3.960 0.000 0.000 0.223 65 G HA3 -0.177 3.783 3.960 0.000 0.000 0.223 65 G C -0.261 174.679 174.900 0.066 0.000 0.990 65 G CA -0.569 44.608 45.100 0.128 0.000 0.671 65 G HN 0.493 nan 8.290 nan 0.000 0.521 66 F N 0.761 120.737 119.950 0.043 0.000 2.385 66 F HA 0.409 4.936 4.527 0.000 0.000 0.336 66 F C 0.939 176.738 175.800 -0.002 0.000 1.100 66 F CA -0.880 57.131 58.000 0.018 0.000 1.116 66 F CB 1.205 40.218 39.000 0.021 0.000 1.166 66 F HN 0.096 nan 8.300 nan 0.000 0.511 67 N N 2.815 121.563 118.700 0.080 0.000 2.739 67 N HA 0.173 4.913 4.740 0.000 0.000 0.266 67 N C -1.119 174.411 175.510 0.032 0.000 1.168 67 N CA -0.298 52.761 53.050 0.016 0.000 1.055 67 N CB 0.049 38.488 38.487 -0.081 0.000 1.393 67 N HN 0.558 nan 8.380 nan 0.000 0.514 68 c N 2.804 121.459 118.600 0.092 0.000 2.358 68 c HA 0.476 5.046 4.570 0.000 0.000 0.342 68 c C -0.858 173.283 174.090 0.086 0.000 1.234 68 c CA -0.544 55.847 56.329 0.103 0.000 1.969 68 c CB 0.312 42.907 42.510 0.143 0.000 2.346 68 c HN 0.645 nan 8.230 nan 0.000 0.525 69 D N 2.837 123.303 120.400 0.109 0.000 2.738 69 D HA 0.519 5.159 4.640 0.000 0.000 0.237 69 D C -0.494 175.908 176.300 0.171 0.000 1.123 69 D CA 0.018 54.093 54.000 0.125 0.000 0.856 69 D CB 2.127 42.990 40.800 0.105 0.000 1.552 69 D HN 0.840 nan 8.370 nan 0.000 0.480 70 G N 0.911 109.785 108.800 0.122 0.000 2.566 70 G HA2 0.546 4.506 3.960 0.000 0.000 0.311 70 G HA3 0.546 4.506 3.960 0.000 0.000 0.311 70 G C -0.758 174.158 174.900 0.027 0.000 1.322 70 G CA -0.589 44.535 45.100 0.040 0.000 0.969 70 G HN 0.171 nan 8.290 nan 0.000 0.490 71 K N 2.382 122.763 120.400 -0.032 0.000 2.463 71 K HA 0.384 4.704 4.320 0.000 0.000 0.255 71 K C -0.340 176.235 176.600 -0.042 0.000 0.942 71 K CA -0.609 55.668 56.287 -0.017 0.000 0.814 71 K CB 2.571 35.059 32.500 -0.020 0.000 1.122 71 K HN 0.356 nan 8.250 nan 0.000 0.425 72 L N 0.605 121.829 121.223 0.003 0.000 2.490 72 L HA 0.516 4.856 4.340 0.000 0.000 0.245 72 L C 0.388 177.237 176.870 -0.034 0.000 1.185 72 L CA 0.138 54.988 54.840 0.016 0.000 0.813 72 L CB 1.028 43.153 42.059 0.111 0.000 1.233 72 L HN 0.897 nan 8.230 nan 0.000 0.489 73 G N 1.273 110.054 108.800 -0.031 0.000 3.716 73 G HA2 0.061 4.021 3.960 0.000 0.000 0.243 73 G HA3 0.061 4.021 3.960 0.000 0.000 0.243 73 G C -0.327 174.564 174.900 -0.014 0.000 3.921 73 G CA -0.120 44.951 45.100 -0.049 0.000 0.492 73 G HN 0.721 nan 8.290 nan 0.000 0.256 74 N N 0.555 119.259 118.700 0.006 0.000 2.255 74 N HA -0.236 4.504 4.740 0.000 0.000 0.167 74 N C 0.873 176.438 175.510 0.092 0.000 0.511 74 N CA 2.174 55.264 53.050 0.066 0.000 1.462 74 N CB -0.751 37.750 38.487 0.023 0.000 1.370 74 N HN 0.686 nan 8.380 nan 0.000 0.407 75 E N 2.091 122.339 120.200 0.080 0.000 2.405 75 E HA 0.319 4.669 4.350 0.000 0.000 0.214 75 E C -0.169 176.537 176.600 0.176 0.000 1.101 75 E CA -0.060 56.429 56.400 0.148 0.000 1.254 75 E CB 0.208 29.974 29.700 0.109 0.000 1.240 75 E HN 0.492 nan 8.360 nan 0.000 0.439 76 S N -1.207 114.574 115.700 0.136 0.000 2.565 76 S HA 0.583 5.053 4.470 0.000 0.000 0.269 76 S C -1.109 173.500 174.600 0.015 0.000 1.153 76 S CA -0.810 57.387 58.200 -0.005 0.000 0.835 76 S CB 2.321 65.459 63.200 -0.103 0.000 1.122 76 S HN 0.025 nan 8.310 nan 0.000 0.462 77 V N 1.134 121.007 119.914 -0.068 0.000 2.925 77 V HA 0.803 4.923 4.120 0.000 0.000 0.311 77 V C -0.993 174.913 176.094 -0.314 0.000 1.104 77 V CA -0.206 61.991 62.300 -0.172 0.000 0.954 77 V CB 2.595 34.314 31.823 -0.173 0.000 1.022 77 V HN 1.157 nan 8.190 nan 0.000 0.427 78 T N 5.592 119.940 114.554 -0.343 0.000 2.840 78 T HA 0.577 4.927 4.350 0.000 0.000 0.287 78 T C -0.923 173.616 174.700 -0.269 0.000 0.991 78 T CA -0.035 61.922 62.100 -0.237 0.000 0.964 78 T CB 0.732 69.533 68.868 -0.112 0.000 0.954 78 T HN 0.310 nan 8.240 nan 0.000 0.438 79 F N 3.057 123.035 119.950 0.046 0.000 2.371 79 F HA 0.330 4.857 4.527 -0.000 0.000 0.363 79 F C 0.006 175.882 175.800 0.126 0.000 1.122 79 F CA -1.054 56.989 58.000 0.072 0.000 1.129 79 F CB 0.677 39.694 39.000 0.028 0.000 1.173 79 F HN 0.506 nan 8.300 nan 0.000 0.489 80 Y N 6.023 126.407 120.300 0.140 0.000 2.676 80 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 80 Y C -0.761 175.192 175.900 0.089 0.000 1.057 80 Y CA -1.926 56.223 58.100 0.083 0.000 1.314 80 Y CB -0.063 38.428 38.460 0.052 0.000 1.164 80 Y HN 0.399 nan 8.280 nan 0.000 0.509 81 L N 6.513 127.891 121.223 0.258 0.000 2.278 81 L HA 0.356 4.696 4.340 0.000 0.000 0.287 81 L C 0.203 177.068 176.870 -0.009 0.000 1.072 81 L CA -0.167 54.728 54.840 0.093 0.000 0.819 81 L CB 0.634 42.747 42.059 0.090 0.000 1.176 81 L HN 0.473 nan 8.230 nan 0.000 0.435 82 Q N 1.910 121.617 119.800 -0.155 0.000 2.207 82 Q HA 0.330 4.670 4.340 0.000 0.000 0.237 82 Q C 0.103 175.994 176.000 -0.182 0.000 0.998 82 Q CA -1.061 54.624 55.803 -0.197 0.000 0.951 82 Q CB 0.937 29.480 28.738 -0.324 0.000 1.213 82 Q HN 0.503 nan 8.270 nan 0.000 0.499 83 N N 0.184 118.757 118.700 -0.210 0.000 2.701 83 N HA -0.209 4.531 4.740 0.000 0.000 0.250 83 N C -0.992 174.221 175.510 -0.495 0.000 1.046 83 N CA 0.788 53.648 53.050 -0.315 0.000 0.733 83 N CB -1.299 37.006 38.487 -0.303 0.000 0.973 83 N HN 0.478 nan 8.380 nan 0.000 0.541 84 L N 0.661 121.691 121.223 -0.322 0.000 2.416 84 L HA 0.088 4.428 4.340 0.000 0.000 0.272 84 L C 0.699 177.367 176.870 -0.336 0.000 1.161 84 L CA -0.092 54.576 54.840 -0.288 0.000 0.845 84 L CB 0.175 42.192 42.059 -0.070 0.000 1.119 84 L HN 0.048 nan 8.230 nan 0.000 0.464 85 Y N 1.195 121.474 120.300 -0.035 0.000 2.307 85 Y HA 0.059 4.609 4.550 -0.000 0.000 0.324 85 Y C 0.924 176.837 175.900 0.023 0.000 1.238 85 Y CA -0.357 57.730 58.100 -0.022 0.000 1.280 85 Y CB 1.162 39.599 38.460 -0.038 0.000 1.248 85 Y HN 0.369 nan 8.280 nan 0.000 0.508 86 V N 1.483 121.515 119.914 0.196 0.000 2.720 86 V HA -0.237 3.883 4.120 0.000 0.000 0.256 86 V C 1.229 177.417 176.094 0.157 0.000 1.082 86 V CA 2.321 64.705 62.300 0.140 0.000 1.101 86 V CB -0.538 31.346 31.823 0.102 0.000 0.693 86 V HN 0.939 nan 8.190 nan 0.000 0.479 87 N N -0.220 118.579 118.700 0.164 0.000 2.383 87 N HA -0.010 4.730 4.740 0.000 0.000 0.192 87 N C 1.414 177.025 175.510 0.168 0.000 1.141 87 N CA 0.719 53.848 53.050 0.132 0.000 0.851 87 N CB -0.099 38.433 38.487 0.075 0.000 0.976 87 N HN 0.647 nan 8.380 nan 0.000 0.465 88 Q N -0.449 119.486 119.800 0.225 0.000 2.319 88 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 88 Q C -0.461 175.732 176.000 0.322 0.000 0.896 88 Q CA 0.005 55.985 55.803 0.295 0.000 0.942 88 Q CB 0.411 29.362 28.738 0.356 0.000 1.083 88 Q HN 0.208 nan 8.270 nan 0.000 0.510 89 T N 1.734 116.435 114.554 0.245 0.000 2.793 89 T HA 0.069 4.419 4.350 0.000 0.000 0.289 89 T C -0.375 174.453 174.700 0.214 0.000 0.956 89 T CA 0.469 62.714 62.100 0.243 0.000 1.177 89 T CB 0.202 69.201 68.868 0.218 0.000 0.897 89 T HN 0.169 nan 8.240 nan 0.000 0.533 90 D N 0.950 121.521 120.400 0.284 0.000 2.865 90 D HA 0.293 4.933 4.640 0.000 0.000 0.343 90 D C -1.339 175.059 176.300 0.165 0.000 1.372 90 D CA -0.726 53.365 54.000 0.151 0.000 0.862 90 D CB 0.917 41.724 40.800 0.012 0.000 1.425 90 D HN 0.304 nan 8.370 nan 0.000 0.501 91 I N 1.108 121.670 120.570 -0.013 0.000 2.353 91 I HA 0.388 4.558 4.170 0.000 0.000 0.293 91 I C -0.532 175.407 176.117 -0.295 0.000 0.992 91 I CA -0.325 60.892 61.300 -0.137 0.000 1.268 91 I CB 0.574 38.420 38.000 -0.256 0.000 1.387 91 I HN 0.147 nan 8.210 nan 0.000 0.478 92 Y N 5.055 125.112 120.300 -0.406 0.000 2.393 92 Y HA 0.664 5.214 4.550 -0.000 0.000 0.341 92 Y C -0.663 174.954 175.900 -0.472 0.000 0.988 92 Y CA -0.600 57.325 58.100 -0.293 0.000 1.078 92 Y CB 1.607 39.952 38.460 -0.191 0.000 1.203 92 Y HN 0.346 nan 8.280 nan 0.000 0.453 93 F N 1.547 121.547 119.950 0.084 0.000 2.495 93 F HA 0.465 4.992 4.527 -0.000 0.000 0.327 93 F C -0.058 175.810 175.800 0.112 0.000 1.103 93 F CA -0.913 57.141 58.000 0.089 0.000 0.949 93 F CB 1.031 40.069 39.000 0.064 0.000 1.142 93 F HN 0.384 nan 8.300 nan 0.000 0.457 94 c N 3.654 122.422 118.600 0.280 0.000 2.463 94 c HA 0.579 5.149 4.570 0.000 0.000 0.380 94 c C -0.049 174.236 174.090 0.326 0.000 1.264 94 c CA -0.502 55.989 56.329 0.270 0.000 2.161 94 c CB 0.293 42.961 42.510 0.264 0.000 2.515 94 c HN 0.879 nan 8.230 nan 0.000 0.565 95 K N 3.346 123.952 120.400 0.343 0.000 2.464 95 K HA 0.772 5.092 4.320 0.000 0.000 0.253 95 K C -1.742 174.995 176.600 0.228 0.000 0.933 95 K CA -0.560 55.900 56.287 0.288 0.000 0.801 95 K CB 1.579 34.289 32.500 0.351 0.000 1.271 95 K HN 0.580 nan 8.250 nan 0.000 0.430 96 I N 2.943 123.561 120.570 0.079 0.000 2.569 96 I HA 0.336 4.506 4.170 0.000 0.000 0.290 96 I C -1.828 174.185 176.117 -0.173 0.000 1.088 96 I CA -0.122 61.099 61.300 -0.130 0.000 1.047 96 I CB 1.897 39.562 38.000 -0.558 0.000 1.237 96 I HN 0.713 nan 8.210 nan 0.000 0.421 97 E N 6.824 126.936 120.200 -0.148 0.000 2.331 97 E HA 0.609 4.959 4.350 0.000 0.000 0.275 97 E C -1.436 175.053 176.600 -0.185 0.000 0.895 97 E CA -1.030 55.225 56.400 -0.243 0.000 0.753 97 E CB 2.413 32.063 29.700 -0.084 0.000 1.216 97 E HN 0.444 nan 8.360 nan 0.000 0.434 98 V N 1.233 120.944 119.914 -0.340 0.000 2.459 98 V HA 0.454 4.574 4.120 0.000 0.000 0.295 98 V C 0.542 176.610 176.094 -0.043 0.000 1.029 98 V CA -0.786 61.419 62.300 -0.157 0.000 0.874 98 V CB 1.114 32.789 31.823 -0.246 0.000 0.985 98 V HN 0.927 nan 8.190 nan 0.000 0.438 99 M N 2.788 122.477 119.600 0.149 0.000 2.313 99 M HA 0.523 5.003 4.480 0.000 0.000 0.273 99 M C -0.488 176.023 176.300 0.352 0.000 1.049 99 M CA 0.106 55.578 55.300 0.286 0.000 1.004 99 M CB 0.356 33.139 32.600 0.305 0.000 1.461 99 M HN 0.739 nan 8.290 nan 0.000 0.514 100 Y N 1.468 121.832 120.300 0.107 0.000 2.469 100 Y HA 0.319 4.869 4.550 0.000 0.000 0.335 100 Y C -3.060 172.911 175.900 0.119 0.000 1.313 100 Y CA -1.204 56.973 58.100 0.129 0.000 1.324 100 Y CB 1.299 39.861 38.460 0.169 0.000 1.321 100 Y HN -0.053 nan 8.280 nan 0.000 0.477 101 P HA 0.265 nan 4.420 nan 0.000 0.274 101 P C -2.726 174.400 177.300 -0.290 0.000 1.231 101 P CA -1.252 61.491 63.100 -0.595 0.000 0.790 101 P CB 0.704 32.172 31.700 -0.387 0.000 0.951 102 P HA 0.160 nan 4.420 nan 0.000 0.271 102 P C -2.068 175.198 177.300 -0.056 0.000 1.238 102 P CA -0.342 62.704 63.100 -0.090 0.000 0.794 102 P CB -1.256 30.405 31.700 -0.064 0.000 0.959 103 P HA 0.229 nan 4.420 nan 0.000 0.284 103 P C -1.018 176.324 177.300 0.070 0.000 1.292 103 P CA -0.703 62.424 63.100 0.044 0.000 0.800 103 P CB 0.261 31.990 31.700 0.048 0.000 1.188 104 Y N 0.657 120.956 120.300 -0.002 0.000 2.712 104 Y HA 0.195 4.745 4.550 0.000 0.000 0.333 104 Y C -0.463 175.418 175.900 -0.032 0.000 1.225 104 Y CA 0.296 58.394 58.100 -0.004 0.000 1.499 104 Y CB 0.169 38.635 38.460 0.009 0.000 1.288 104 Y HN 0.088 nan 8.280 nan 0.000 0.575 105 L N 6.515 127.361 121.223 -0.627 0.000 2.386 105 L HA 0.432 4.772 4.340 0.000 0.000 0.271 105 L C -1.030 175.440 176.870 -0.667 0.000 0.993 105 L CA -0.525 54.012 54.840 -0.504 0.000 0.819 105 L CB 1.685 43.471 42.059 -0.455 0.000 1.294 105 L HN 0.799 nan 8.230 nan 0.000 0.414 106 D N 1.467 121.636 120.400 -0.385 0.000 2.552 106 D HA 0.377 5.017 4.640 0.000 0.000 0.239 106 D C -0.739 175.474 176.300 -0.144 0.000 1.139 106 D CA -0.298 53.544 54.000 -0.263 0.000 0.914 106 D CB 2.153 42.894 40.800 -0.099 0.000 1.461 106 D HN 0.576 nan 8.370 nan 0.000 0.462 107 N N -0.073 118.580 118.700 -0.078 0.000 2.492 107 N HA 0.234 4.974 4.740 0.000 0.000 0.289 107 N C -0.994 174.526 175.510 0.016 0.000 1.133 107 N CA -0.417 52.626 53.050 -0.013 0.000 0.961 107 N CB 1.274 39.791 38.487 0.050 0.000 1.186 107 N HN 0.279 nan 8.380 nan 0.000 0.493 108 E N 0.944 121.163 120.200 0.031 0.000 2.152 108 E HA 0.129 4.479 4.350 0.000 0.000 0.285 108 E C -0.830 175.798 176.600 0.046 0.000 1.043 108 E CA -0.810 55.608 56.400 0.029 0.000 0.839 108 E CB 0.452 30.170 29.700 0.030 0.000 1.069 108 E HN 0.336 nan 8.360 nan 0.000 0.399 109 K N 2.287 122.702 120.400 0.026 0.000 2.392 109 K HA -0.114 4.206 4.320 0.000 0.000 0.259 109 K C 0.190 176.842 176.600 0.087 0.000 1.141 109 K CA 0.212 56.515 56.287 0.027 0.000 1.208 109 K CB -0.614 31.859 32.500 -0.045 0.000 0.786 109 K HN 0.642 nan 8.250 nan 0.000 0.498 110 S N 1.835 117.633 115.700 0.164 0.000 2.626 110 S HA 0.136 4.606 4.470 0.000 0.000 0.257 110 S C 0.874 175.613 174.600 0.232 0.000 1.288 110 S CA -0.514 57.795 58.200 0.182 0.000 0.980 110 S CB 0.584 63.897 63.200 0.188 0.000 0.975 110 S HN 0.519 nan 8.310 nan 0.000 0.577 111 N N 0.659 119.453 118.700 0.157 0.000 2.494 111 N HA 0.235 4.975 4.740 0.000 0.000 0.182 111 N C 1.061 176.643 175.510 0.120 0.000 1.076 111 N CA 1.025 54.160 53.050 0.141 0.000 0.908 111 N CB -0.644 37.885 38.487 0.071 0.000 0.967 111 N HN 1.029 nan 8.380 nan 0.000 0.449 112 G N -0.664 108.171 108.800 0.059 0.000 2.698 112 G HA2 -0.160 3.800 3.960 0.000 0.000 0.225 112 G HA3 -0.160 3.800 3.960 0.000 0.000 0.225 112 G C -0.664 174.115 174.900 -0.202 0.000 1.345 112 G CA -0.137 44.795 45.100 -0.280 0.000 0.871 112 G HN 0.337 nan 8.290 nan 0.000 0.540 113 T N -0.349 114.046 114.554 -0.266 0.000 3.293 113 T HA 0.515 4.865 4.350 0.000 0.000 0.320 113 T C -0.118 174.537 174.700 -0.075 0.000 0.995 113 T CA -0.516 61.513 62.100 -0.119 0.000 1.041 113 T CB 0.422 69.248 68.868 -0.072 0.000 1.058 113 T HN 0.850 nan 8.240 nan 0.000 0.453 114 I N 6.162 126.708 120.570 -0.039 0.000 2.379 114 I HA 0.300 4.470 4.170 0.000 0.000 0.290 114 I C 0.127 176.273 176.117 0.048 0.000 1.063 114 I CA -0.292 61.019 61.300 0.018 0.000 1.351 114 I CB 0.764 38.768 38.000 0.007 0.000 1.410 114 I HN 0.610 nan 8.210 nan 0.000 0.505 115 I N 6.833 127.459 120.570 0.094 0.000 2.307 115 I HA 0.090 4.260 4.170 0.000 0.000 0.289 115 I C 0.012 176.219 176.117 0.150 0.000 1.021 115 I CA -0.510 60.810 61.300 0.034 0.000 1.224 115 I CB 0.604 38.487 38.000 -0.194 0.000 1.376 115 I HN 0.461 nan 8.210 nan 0.000 0.470 116 H N 7.296 126.379 119.070 0.020 0.000 2.741 116 H HA 0.354 4.910 4.556 0.000 0.000 0.282 116 H C -1.097 174.250 175.328 0.032 0.000 1.122 116 H CA -0.758 55.312 56.048 0.036 0.000 1.293 116 H CB 0.527 30.306 29.762 0.029 0.000 1.415 116 H HN 0.233 nan 8.280 nan 0.000 0.472 117 V N 7.071 127.090 119.914 0.175 0.000 2.368 117 V HA 0.233 4.353 4.120 0.000 0.000 0.266 117 V C 0.577 176.642 176.094 -0.049 0.000 1.045 117 V CA -0.697 61.612 62.300 0.015 0.000 0.899 117 V CB 0.470 32.336 31.823 0.072 0.000 1.006 117 V HN 0.633 nan 8.190 nan 0.000 0.470 118 K N 0.000 120.273 120.400 -0.211 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.179 56.287 -0.179 0.000 0.838 118 K CB 0.000 32.335 32.500 -0.275 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543