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 1upp_1_L DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 Q N 1.634 121.469 119.800 0.059 0.000 2.235 2 Q HA 0.724 5.079 4.340 0.026 0.000 0.256 2 Q C -0.947 175.115 176.000 0.103 0.000 0.951 2 Q CA -1.066 54.784 55.803 0.079 0.000 0.890 2 Q CB 3.244 32.044 28.738 0.103 0.000 1.279 2 Q HN 0.622 nan 8.270 nan 0.000 0.444 3 V N 2.268 122.240 119.914 0.096 0.000 2.406 3 V HA 0.131 4.267 4.120 0.026 0.000 0.272 3 V C -0.272 175.928 176.094 0.177 0.000 1.043 3 V CA -0.706 61.663 62.300 0.117 0.000 0.915 3 V CB 0.677 32.539 31.823 0.065 0.000 0.988 3 V HN 0.712 nan 8.190 nan 0.000 0.466 4 W N 7.476 128.783 121.300 0.012 0.000 2.308 4 W HA 0.222 4.885 4.660 0.004 0.000 0.324 4 W C -2.077 174.447 176.519 0.010 0.000 1.387 4 W CA -1.453 55.903 57.345 0.017 0.000 1.250 4 W CB 1.123 30.600 29.460 0.028 0.000 1.257 4 W HN 0.447 nan 8.180 nan 0.000 0.554 5 P HA -0.017 nan 4.420 nan 0.000 0.270 5 P C 0.221 177.345 177.300 -0.293 0.000 1.227 5 P CA 0.081 62.952 63.100 -0.382 0.000 0.788 5 P CB 1.082 32.500 31.700 -0.470 0.000 0.926 6 I N -0.504 119.964 120.570 -0.169 0.000 3.443 6 I HA 0.145 4.330 4.170 0.026 0.000 0.277 6 I C 0.573 176.630 176.117 -0.100 0.000 1.169 6 I CA 0.535 61.777 61.300 -0.095 0.000 1.419 6 I CB 0.066 38.035 38.000 -0.051 0.000 1.331 6 I HN 0.148 nan 8.210 nan 0.000 0.458 7 L N 1.863 123.022 121.223 -0.107 0.000 2.312 7 L HA 0.281 4.637 4.340 0.026 0.000 0.281 7 L C 0.020 176.825 176.870 -0.108 0.000 1.070 7 L CA -0.418 54.367 54.840 -0.092 0.000 0.805 7 L CB 0.497 42.512 42.059 -0.074 0.000 1.174 7 L HN 0.294 nan 8.230 nan 0.000 0.434 8 N N 2.943 121.589 118.700 -0.089 0.000 2.754 8 N HA -0.193 4.563 4.740 0.026 0.000 0.248 8 N C -0.260 175.202 175.510 -0.081 0.000 1.093 8 N CA 0.700 53.707 53.050 -0.072 0.000 0.699 8 N CB -0.992 37.453 38.487 -0.070 0.000 1.016 8 N HN 0.532 nan 8.380 nan 0.000 0.552 9 L N -0.665 120.487 121.223 -0.119 0.000 3.141 9 L HA 0.141 4.497 4.340 0.026 0.000 0.267 9 L C 0.432 177.222 176.870 -0.134 0.000 1.281 9 L CA -0.395 54.361 54.840 -0.139 0.000 1.037 9 L CB 0.230 42.153 42.059 -0.226 0.000 1.407 9 L HN -0.085 nan 8.230 nan 0.000 0.566 10 K N 1.732 122.035 120.400 -0.161 0.000 2.524 10 K HA 0.093 4.428 4.320 0.026 0.000 0.279 10 K C -0.041 176.357 176.600 -0.336 0.000 0.993 10 K CA 0.404 56.480 56.287 -0.351 0.000 1.030 10 K CB 0.752 32.957 32.500 -0.491 0.000 0.891 10 K HN 0.008 nan 8.250 nan 0.000 0.488 11 K N 1.938 122.062 120.400 -0.459 0.000 2.400 11 K HA 0.339 4.674 4.320 0.026 0.000 0.246 11 K C -0.295 175.996 176.600 -0.514 0.000 0.995 11 K CA -0.693 55.377 56.287 -0.362 0.000 0.840 11 K CB 1.170 33.584 32.500 -0.144 0.000 1.293 11 K HN 0.436 nan 8.250 nan 0.000 0.445 12 Y N 0.800 121.188 120.300 0.147 0.000 2.666 12 Y HA 0.146 4.710 4.550 0.022 0.000 0.264 12 Y C 0.245 176.193 175.900 0.081 0.000 1.054 12 Y CA -0.414 57.756 58.100 0.117 0.000 1.121 12 Y CB 0.508 39.041 38.460 0.123 0.000 1.190 12 Y HN 0.567 nan 8.280 nan 0.000 0.587 13 E N -0.940 119.352 120.200 0.153 0.000 3.395 13 E HA -0.202 4.163 4.350 0.026 0.000 0.254 13 E C -0.265 176.426 176.600 0.151 0.000 1.446 13 E CA 1.115 57.581 56.400 0.109 0.000 2.083 13 E CB -0.907 28.802 29.700 0.015 0.000 2.051 13 E HN 0.291 nan 8.360 nan 0.000 0.502 14 T N 1.840 116.457 114.554 0.104 0.000 2.831 14 T HA 0.295 4.660 4.350 0.026 0.000 0.291 14 T C 1.472 176.260 174.700 0.146 0.000 0.981 14 T CA 1.227 63.394 62.100 0.111 0.000 1.174 14 T CB -0.201 68.718 68.868 0.085 0.000 0.929 14 T HN 0.435 nan 8.240 nan 0.000 0.532 15 L N 1.577 122.882 121.223 0.136 0.000 2.583 15 L HA -0.236 4.119 4.340 0.026 0.000 0.464 15 L C 2.026 178.985 176.870 0.147 0.000 0.736 15 L CA 0.830 55.731 54.840 0.103 0.000 2.687 15 L CB -1.930 40.144 42.059 0.025 0.000 1.013 15 L HN 0.729 nan 8.230 nan 0.000 0.629 16 S N -0.923 114.907 115.700 0.217 0.000 2.515 16 S HA -0.013 4.472 4.470 0.026 0.000 0.231 16 S C 1.210 175.863 174.600 0.088 0.000 0.987 16 S CA 0.985 59.303 58.200 0.197 0.000 0.936 16 S CB -0.287 63.072 63.200 0.265 0.000 0.766 16 S HN 0.566 nan 8.310 nan 0.000 0.528 17 Y N 1.457 121.824 120.300 0.112 0.000 2.457 17 Y HA 0.501 5.062 4.550 0.019 0.000 0.263 17 Y C 0.788 176.741 175.900 0.088 0.000 1.164 17 Y CA -0.521 57.648 58.100 0.113 0.000 1.274 17 Y CB -0.016 38.483 38.460 0.066 0.000 1.097 17 Y HN 0.233 nan 8.280 nan 0.000 0.523 18 L N 0.061 121.382 121.223 0.163 0.000 2.376 18 L HA 0.460 4.816 4.340 0.026 0.000 0.267 18 L C -2.070 174.842 176.870 0.070 0.000 1.035 18 L CA -2.333 52.567 54.840 0.100 0.000 0.800 18 L CB 0.339 42.433 42.059 0.058 0.000 1.290 18 L HN -0.186 nan 8.230 nan 0.000 0.462 19 P HA 0.157 nan 4.420 nan 0.000 0.271 19 P C -2.425 174.886 177.300 0.019 0.000 1.216 19 P CA -0.817 62.303 63.100 0.034 0.000 0.776 19 P CB -0.335 31.380 31.700 0.025 0.000 0.881 20 P HA -0.063 nan 4.420 nan 0.000 0.263 20 P C -0.260 177.033 177.300 -0.011 0.000 1.168 20 P CA 0.543 63.645 63.100 0.004 0.000 0.759 20 P CB 0.231 31.932 31.700 0.002 0.000 0.782 21 L N 2.375 123.580 121.223 -0.029 0.000 2.453 21 L HA 0.109 4.464 4.340 0.026 0.000 0.272 21 L C 1.476 178.329 176.870 -0.029 0.000 1.182 21 L CA -0.181 54.628 54.840 -0.051 0.000 0.858 21 L CB -0.057 41.938 42.059 -0.106 0.000 1.120 21 L HN 0.494 nan 8.230 nan 0.000 0.474 22 T N -1.320 113.218 114.554 -0.026 0.000 2.813 22 T HA 0.052 4.418 4.350 0.026 0.000 0.297 22 T C 1.338 176.032 174.700 -0.010 0.000 1.036 22 T CA -0.470 61.623 62.100 -0.012 0.000 1.044 22 T CB 0.965 69.827 68.868 -0.010 0.000 0.993 22 T HN 0.660 nan 8.240 nan 0.000 0.535 23 T N 1.212 115.768 114.554 0.002 0.000 2.649 23 T HA -0.186 4.179 4.350 0.026 0.000 0.268 23 T C 1.482 176.185 174.700 0.006 0.000 1.036 23 T CA 2.036 64.141 62.100 0.009 0.000 1.157 23 T CB -0.590 68.286 68.868 0.013 0.000 0.861 23 T HN 0.694 nan 8.240 nan 0.000 0.445 24 D N 0.682 121.083 120.400 0.001 0.000 2.183 24 D HA -0.039 4.616 4.640 0.026 0.000 0.203 24 D C 2.389 178.684 176.300 -0.008 0.000 0.969 24 D CA 0.793 54.795 54.000 0.002 0.000 0.842 24 D CB -0.291 40.510 40.800 0.001 0.000 0.957 24 D HN 0.499 nan 8.370 nan 0.000 0.484 25 Q N -0.004 119.781 119.800 -0.024 0.000 2.050 25 Q HA -0.144 4.211 4.340 0.026 0.000 0.202 25 Q C 2.191 178.143 176.000 -0.079 0.000 0.980 25 Q CA 0.658 56.430 55.803 -0.052 0.000 0.840 25 Q CB -0.135 28.567 28.738 -0.061 0.000 0.898 25 Q HN 0.159 nan 8.270 nan 0.000 0.424 26 L N 0.898 122.078 121.223 -0.071 0.000 1.956 26 L HA -0.236 4.119 4.340 0.026 0.000 0.216 26 L C 2.230 179.109 176.870 0.014 0.000 1.073 26 L CA 2.406 57.209 54.840 -0.061 0.000 0.762 26 L CB -1.202 40.857 42.059 -0.000 0.000 0.889 26 L HN 0.192 nan 8.230 nan 0.000 0.433 27 A N -0.432 122.409 122.820 0.035 0.000 1.909 27 A HA -0.332 4.004 4.320 0.026 0.000 0.221 27 A C 2.344 179.967 177.584 0.065 0.000 1.223 27 A CA 2.495 54.565 52.037 0.055 0.000 0.658 27 A CB -0.766 18.258 19.000 0.040 0.000 0.831 27 A HN 0.549 nan 8.150 nan 0.000 0.462 28 R N -0.802 119.722 120.500 0.040 0.000 2.096 28 R HA -0.111 4.245 4.340 0.026 0.000 0.235 28 R C 2.238 178.598 176.300 0.101 0.000 1.127 28 R CA 1.421 57.553 56.100 0.052 0.000 0.968 28 R CB -0.595 29.713 30.300 0.013 0.000 0.861 28 R HN 0.709 nan 8.270 nan 0.000 0.440 29 Q N 0.193 120.038 119.800 0.075 0.000 2.079 29 Q HA -0.040 4.316 4.340 0.026 0.000 0.200 29 Q C 2.312 178.533 176.000 0.368 0.000 0.974 29 Q CA 1.028 56.944 55.803 0.188 0.000 0.840 29 Q CB -0.406 28.320 28.738 -0.021 0.000 0.898 29 Q HN 0.161 nan 8.270 nan 0.000 0.430 30 V N 2.060 122.149 119.914 0.292 0.000 2.407 30 V HA -0.224 3.911 4.120 0.026 0.000 0.248 30 V C 1.746 177.951 176.094 0.185 0.000 1.055 30 V CA 1.919 64.375 62.300 0.259 0.000 1.049 30 V CB -0.525 31.415 31.823 0.195 0.000 0.662 30 V HN 0.225 nan 8.190 nan 0.000 0.455 31 D N -0.899 119.596 120.400 0.158 0.000 2.117 31 D HA -0.175 4.481 4.640 0.026 0.000 0.198 31 D C 1.960 178.326 176.300 0.110 0.000 0.982 31 D CA 1.412 55.477 54.000 0.108 0.000 0.828 31 D CB -0.289 40.563 40.800 0.086 0.000 0.967 31 D HN 0.577 nan 8.370 nan 0.000 0.464 32 Y N 2.019 122.356 120.300 0.062 0.000 2.165 32 Y HA -0.227 4.341 4.550 0.030 0.000 0.286 32 Y C 2.034 177.974 175.900 0.065 0.000 1.155 32 Y CA 1.091 59.224 58.100 0.055 0.000 1.164 32 Y CB -0.391 38.132 38.460 0.105 0.000 0.978 32 Y HN -0.042 nan 8.280 nan 0.000 0.513 33 L N 0.600 121.881 121.223 0.096 0.000 1.994 33 L HA -0.179 4.177 4.340 0.026 0.000 0.208 33 L C 1.949 178.777 176.870 -0.070 0.000 1.071 33 L CA 1.950 56.861 54.840 0.118 0.000 0.745 33 L CB -1.449 40.777 42.059 0.279 0.000 0.892 33 L HN 0.393 nan 8.230 nan 0.000 0.431 34 L N -0.032 121.173 121.223 -0.031 0.000 2.217 34 L HA -0.088 4.267 4.340 0.026 0.000 0.211 34 L C 2.215 178.991 176.870 -0.156 0.000 1.107 34 L CA 0.564 55.370 54.840 -0.056 0.000 0.783 34 L CB -0.703 41.359 42.059 0.006 0.000 0.919 34 L HN 0.359 nan 8.230 nan 0.000 0.442 35 N N 0.283 118.864 118.700 -0.199 0.000 2.309 35 N HA -0.126 4.630 4.740 0.026 0.000 0.182 35 N C 1.130 176.407 175.510 -0.388 0.000 1.018 35 N CA 0.895 53.811 53.050 -0.223 0.000 0.876 35 N CB -0.227 38.174 38.487 -0.143 0.000 0.972 35 N HN 0.375 nan 8.380 nan 0.000 0.434 36 N N 1.463 119.735 118.700 -0.713 0.000 2.370 36 N HA 0.004 4.759 4.740 0.026 0.000 0.198 36 N C -0.341 174.596 175.510 -0.956 0.000 1.156 36 N CA 0.141 52.532 53.050 -1.098 0.000 0.839 36 N CB 0.351 37.419 38.487 -2.366 0.000 0.989 36 N HN 0.048 nan 8.380 nan 0.000 0.468 37 K N -0.007 120.104 120.400 -0.482 0.000 3.077 37 K HA -0.167 4.169 4.320 0.026 0.000 0.264 37 K C -0.646 175.920 176.600 -0.057 0.000 1.008 37 K CA 0.698 56.863 56.287 -0.204 0.000 0.740 37 K CB -1.870 30.549 32.500 -0.136 0.000 1.273 37 K HN 0.327 nan 8.250 nan 0.000 0.477 38 W N 0.067 121.368 121.300 0.001 0.000 2.436 38 W HA 0.426 5.101 4.660 0.024 0.000 0.347 38 W C 0.717 177.281 176.519 0.074 0.000 1.136 38 W CA -1.043 56.324 57.345 0.036 0.000 1.286 38 W CB 0.673 30.125 29.460 -0.014 0.000 1.253 38 W HN -0.241 nan 8.180 nan 0.000 0.617 39 V N 4.598 124.742 119.914 0.383 0.000 2.383 39 V HA 0.191 4.327 4.120 0.026 0.000 0.275 39 V C -1.688 174.533 176.094 0.211 0.000 1.036 39 V CA -1.979 60.489 62.300 0.281 0.000 0.889 39 V CB 0.894 32.925 31.823 0.348 0.000 0.985 39 V HN 0.198 nan 8.190 nan 0.000 0.459 40 P HA 0.216 nan 4.420 nan 0.000 0.271 40 P C -0.608 176.720 177.300 0.046 0.000 1.218 40 P CA -0.159 62.974 63.100 0.055 0.000 0.780 40 P CB 1.135 32.867 31.700 0.052 0.000 0.901 41 C N 3.392 122.699 119.300 0.012 0.000 2.985 41 C HA 0.565 5.041 4.460 0.026 0.000 0.332 41 C C -0.930 174.083 174.990 0.039 0.000 1.164 41 C CA -0.414 58.646 59.018 0.069 0.000 1.347 41 C CB 0.739 28.587 27.740 0.180 0.000 1.764 41 C HN 0.422 nan 8.230 nan 0.000 0.489 42 L N 3.768 125.075 121.223 0.140 0.000 2.344 42 L HA 0.720 5.076 4.340 0.026 0.000 0.272 42 L C 0.061 177.096 176.870 0.274 0.000 1.035 42 L CA 0.328 55.262 54.840 0.156 0.000 0.807 42 L CB 1.438 43.568 42.059 0.119 0.000 1.237 42 L HN 0.661 nan 8.230 nan 0.000 0.442 43 E N 1.333 121.704 120.200 0.285 0.000 2.356 43 E HA 0.591 4.957 4.350 0.026 0.000 0.275 43 E C -1.697 175.216 176.600 0.522 0.000 0.904 43 E CA -0.611 56.009 56.400 0.366 0.000 0.757 43 E CB 2.754 32.616 29.700 0.270 0.000 1.232 43 E HN 0.329 nan 8.360 nan 0.000 0.442 44 F N -0.374 119.721 119.950 0.242 0.000 2.629 44 F HA 0.816 5.358 4.527 0.025 0.000 0.316 44 F C -0.947 174.660 175.800 -0.322 0.000 1.081 44 F CA -1.119 56.884 58.000 0.006 0.000 0.954 44 F CB 1.667 40.575 39.000 -0.153 0.000 1.337 44 F HN 0.257 nan 8.300 nan 0.000 0.474 45 E N -0.010 119.860 120.200 -0.550 0.000 2.307 45 E HA 0.353 4.718 4.350 0.026 0.000 0.280 45 E C -0.387 175.984 176.600 -0.381 0.000 0.900 45 E CA -0.158 55.748 56.400 -0.823 0.000 0.790 45 E CB 1.757 30.253 29.700 -2.005 0.000 1.261 45 E HN 0.773 nan 8.360 nan 0.000 0.405 46 T N 1.118 115.557 114.554 -0.193 0.000 2.953 46 T HA 0.079 4.444 4.350 0.026 0.000 0.247 46 T C 0.833 175.475 174.700 -0.095 0.000 1.029 46 T CA 0.828 62.885 62.100 -0.073 0.000 1.144 46 T CB -0.052 68.840 68.868 0.039 0.000 0.870 46 T HN 0.283 nan 8.240 nan 0.000 0.446 47 D N 1.074 121.391 120.400 -0.138 0.000 2.394 47 D HA 0.101 4.757 4.640 0.026 0.000 0.237 47 D C 0.203 176.331 176.300 -0.287 0.000 1.028 47 D CA 0.831 54.700 54.000 -0.218 0.000 0.937 47 D CB -0.357 40.279 40.800 -0.273 0.000 1.072 47 D HN 0.486 nan 8.370 nan 0.000 0.457 48 H N -0.293 118.728 119.070 -0.082 0.000 2.872 48 H HA 0.426 4.997 4.556 0.025 0.000 0.273 48 H C 1.190 176.452 175.328 -0.110 0.000 1.205 48 H CA -0.241 55.769 56.048 -0.062 0.000 1.342 48 H CB 1.229 31.030 29.762 0.065 0.000 1.469 48 H HN 0.107 nan 8.280 nan 0.000 0.487 49 G N 2.691 111.390 108.800 -0.168 0.000 2.494 49 G HA2 -0.024 3.952 3.960 0.026 0.000 0.216 49 G HA3 -0.024 3.952 3.960 0.026 0.000 0.216 49 G C -0.090 174.319 174.900 -0.818 0.000 1.140 49 G CA 0.199 44.871 45.100 -0.713 0.000 0.801 49 G HN 0.288 nan 8.290 nan 0.000 0.536 50 F N -1.024 118.986 119.950 0.099 0.000 2.593 50 F HA 0.560 5.101 4.527 0.024 0.000 0.320 50 F C 0.252 176.187 175.800 0.226 0.000 1.060 50 F CA -1.310 56.749 58.000 0.100 0.000 0.940 50 F CB 1.614 40.632 39.000 0.029 0.000 1.268 50 F HN -0.264 nan 8.300 nan 0.000 0.475 51 V N 2.178 122.296 119.914 0.340 0.000 2.999 51 V HA 0.089 4.225 4.120 0.026 0.000 0.307 51 V C -0.615 175.725 176.094 0.411 0.000 1.084 51 V CA 0.417 62.882 62.300 0.274 0.000 1.155 51 V CB 0.299 32.152 31.823 0.050 0.000 0.975 51 V HN 0.731 nan 8.190 nan 0.000 0.490 52 Y N 1.798 122.183 120.300 0.141 0.000 2.764 52 Y HA 0.745 5.310 4.550 0.025 0.000 0.331 52 Y C -0.731 175.260 175.900 0.152 0.000 1.280 52 Y CA -2.090 56.091 58.100 0.135 0.000 1.065 52 Y CB 1.363 39.880 38.460 0.095 0.000 1.319 52 Y HN 0.391 nan 8.280 nan 0.000 0.453 53 R N 1.150 121.751 120.500 0.168 0.000 2.407 53 R HA 0.287 4.642 4.340 0.026 0.000 0.298 53 R C -0.147 176.198 176.300 0.075 0.000 1.166 53 R CA -0.497 55.646 56.100 0.072 0.000 1.006 53 R CB 1.939 32.294 30.300 0.091 0.000 1.145 53 R HN 0.959 nan 8.270 nan 0.000 0.538 54 E N 0.842 121.030 120.200 -0.020 0.000 2.132 54 E HA -0.013 4.353 4.350 0.026 0.000 0.193 54 E C 0.471 176.906 176.600 -0.275 0.000 0.951 54 E CA 0.715 57.029 56.400 -0.142 0.000 0.843 54 E CB 0.415 29.966 29.700 -0.248 0.000 0.807 54 E HN 0.618 nan 8.360 nan 0.000 0.467 55 H N -1.704 117.422 119.070 0.095 0.000 2.595 55 H HA 0.287 4.859 4.556 0.026 0.000 0.265 55 H C 0.255 175.538 175.328 -0.075 0.000 0.953 55 H CA 0.421 56.482 56.048 0.022 0.000 1.197 55 H CB 0.734 30.521 29.762 0.042 0.000 1.438 55 H HN 0.006 nan 8.280 nan 0.000 0.531 56 H N -0.385 118.517 119.070 -0.280 0.000 3.042 56 H HA 0.184 4.756 4.556 0.026 0.000 0.346 56 H C -0.623 174.575 175.328 -0.217 0.000 1.294 56 H CA -0.570 55.219 56.048 -0.433 0.000 1.141 56 H CB 1.629 30.784 29.762 -1.011 0.000 1.872 56 H HN 0.270 nan 8.280 nan 0.000 0.541 57 N N 1.002 119.531 118.700 -0.286 0.000 2.240 57 N HA 0.015 4.771 4.740 0.026 0.000 0.240 57 N C -0.052 175.357 175.510 -0.168 0.000 1.277 57 N CA -0.143 52.814 53.050 -0.155 0.000 0.873 57 N CB 1.334 39.749 38.487 -0.120 0.000 1.222 57 N HN 0.370 nan 8.380 nan 0.000 0.507 58 S N 1.463 117.054 115.700 -0.182 0.000 2.576 58 S HA 0.248 4.734 4.470 0.026 0.000 0.272 58 S C -2.497 172.082 174.600 -0.036 0.000 1.352 58 S CA -0.777 57.380 58.200 -0.073 0.000 1.021 58 S CB 0.099 63.312 63.200 0.022 0.000 0.887 58 S HN -0.058 nan 8.310 nan 0.000 0.542 59 P HA 0.167 nan 4.420 nan 0.000 0.261 59 P C 1.089 178.380 177.300 -0.016 0.000 1.165 59 P CA 1.673 64.758 63.100 -0.025 0.000 0.759 59 P CB -0.265 31.437 31.700 0.003 0.000 0.772 60 G N 1.523 110.298 108.800 -0.041 0.000 2.162 60 G HA2 -0.294 3.681 3.960 0.026 0.000 0.260 60 G HA3 -0.294 3.681 3.960 0.026 0.000 0.260 60 G C -0.271 174.597 174.900 -0.053 0.000 0.976 60 G CA 0.048 45.161 45.100 0.023 0.000 0.655 60 G HN 0.615 nan 8.290 nan 0.000 0.533 61 Y N 0.636 120.724 120.300 -0.353 0.000 2.328 61 Y HA 0.685 5.251 4.550 0.026 0.000 0.337 61 Y C -0.556 175.017 175.900 -0.546 0.000 0.966 61 Y CA -1.635 56.310 58.100 -0.258 0.000 1.136 61 Y CB 0.835 39.238 38.460 -0.095 0.000 1.170 61 Y HN 0.141 nan 8.280 nan 0.000 0.470 62 Y N 3.644 123.634 120.300 -0.516 0.000 2.512 62 Y HA 0.347 4.914 4.550 0.028 0.000 0.348 62 Y C -0.162 175.321 175.900 -0.697 0.000 0.990 62 Y CA -1.255 56.609 58.100 -0.393 0.000 1.033 62 Y CB 1.425 39.750 38.460 -0.225 0.000 1.259 62 Y HN 0.548 nan 8.280 nan 0.000 0.461 63 D N 0.386 120.530 120.400 -0.428 0.000 2.387 63 D HA 0.357 5.012 4.640 0.026 0.000 0.251 63 D C 1.035 177.079 176.300 -0.427 0.000 1.141 63 D CA 1.005 54.654 54.000 -0.585 0.000 0.987 63 D CB 1.418 41.561 40.800 -1.095 0.000 1.116 63 D HN 0.884 nan 8.370 nan 0.000 0.491 64 G N 0.483 109.174 108.800 -0.181 0.000 2.184 64 G HA2 -0.364 3.612 3.960 0.026 0.000 0.264 64 G HA3 -0.364 3.612 3.960 0.026 0.000 0.264 64 G C 1.153 176.144 174.900 0.152 0.000 0.975 64 G CA 0.583 45.809 45.100 0.210 0.000 0.642 64 G HN 0.489 nan 8.290 nan 0.000 0.536 65 R N -1.159 119.307 120.500 -0.056 0.000 2.062 65 R HA 0.117 4.472 4.340 0.026 0.000 0.226 65 R C 0.657 176.836 176.300 -0.201 0.000 1.125 65 R CA 0.831 56.800 56.100 -0.218 0.000 0.966 65 R CB -0.070 29.980 30.300 -0.416 0.000 0.861 65 R HN 0.406 nan 8.270 nan 0.000 0.433 66 Y N -0.057 120.257 120.300 0.024 0.000 2.442 66 Y HA -0.085 4.481 4.550 0.026 0.000 0.330 66 Y C 0.449 176.506 175.900 0.262 0.000 1.129 66 Y CA -0.214 57.924 58.100 0.063 0.000 1.365 66 Y CB 0.251 38.733 38.460 0.036 0.000 1.233 66 Y HN 0.014 nan 8.280 nan 0.000 0.529 67 W N 0.625 121.969 121.300 0.073 0.000 2.901 67 W HA 0.493 5.167 4.660 0.024 0.000 0.436 67 W C 0.075 176.501 176.519 -0.155 0.000 1.613 67 W CA -1.106 56.205 57.345 -0.057 0.000 1.538 67 W CB 0.138 29.545 29.460 -0.088 0.000 1.983 67 W HN 0.304 nan 8.180 nan 0.000 0.692 68 T N 0.225 114.638 114.554 -0.235 0.000 2.888 68 T HA 0.527 4.893 4.350 0.026 0.000 0.284 68 T C -0.452 174.034 174.700 -0.358 0.000 1.017 68 T CA -0.791 61.058 62.100 -0.419 0.000 1.022 68 T CB 0.807 69.322 68.868 -0.589 0.000 1.013 68 T HN 0.348 nan 8.240 nan 0.000 0.465 69 M N 5.356 124.915 119.600 -0.068 0.000 2.251 69 M HA 0.223 4.718 4.480 0.026 0.000 0.346 69 M C -0.285 176.218 176.300 0.338 0.000 1.499 69 M CA -0.696 54.685 55.300 0.136 0.000 1.128 69 M CB 0.277 32.936 32.600 0.099 0.000 1.809 69 M HN 0.751 nan 8.290 nan 0.000 0.464 70 W N 9.302 130.807 121.300 0.342 0.000 2.485 70 W HA 0.144 4.821 4.660 0.028 0.000 0.315 70 W C -0.170 176.446 176.519 0.162 0.000 1.304 70 W CA 0.068 57.610 57.345 0.328 0.000 1.345 70 W CB 0.273 29.885 29.460 0.254 0.000 1.368 70 W HN 0.846 nan 8.180 nan 0.000 0.497 71 K N 1.842 122.034 120.400 -0.346 0.000 1.898 71 K HA -0.301 4.035 4.320 0.026 0.000 0.256 71 K C -0.323 176.243 176.600 -0.056 0.000 1.652 71 K CA 0.989 57.107 56.287 -0.282 0.000 0.589 71 K CB -1.374 30.925 32.500 -0.335 0.000 0.785 71 K HN 0.517 nan 8.250 nan 0.000 0.824 72 L N 1.017 122.224 121.223 -0.027 0.000 2.271 72 L HA 0.471 4.827 4.340 0.026 0.000 0.265 72 L C -2.245 174.574 176.870 -0.086 0.000 1.013 72 L CA -2.345 52.477 54.840 -0.030 0.000 0.820 72 L CB 1.326 43.376 42.059 -0.016 0.000 1.352 72 L HN 0.414 nan 8.230 nan 0.000 0.443 73 P HA 0.038 nan 4.420 nan 0.000 0.265 73 P C -0.689 176.234 177.300 -0.628 0.000 1.187 73 P CA 0.422 63.244 63.100 -0.463 0.000 0.766 73 P CB 0.255 31.455 31.700 -0.832 0.000 0.820 74 M N 3.158 122.563 119.600 -0.324 0.000 3.436 74 M HA 0.194 4.690 4.480 0.026 0.000 0.240 74 M C -0.431 175.798 176.300 -0.118 0.000 1.469 74 M CA -0.054 55.150 55.300 -0.160 0.000 1.622 74 M CB -0.910 31.681 32.600 -0.016 0.000 1.098 74 M HN 0.171 nan 8.290 nan 0.000 0.568 75 F N 0.404 120.400 119.950 0.077 0.000 2.450 75 F HA 0.435 4.978 4.527 0.026 0.000 0.339 75 F C 1.617 177.449 175.800 0.054 0.000 1.146 75 F CA 0.888 58.926 58.000 0.063 0.000 1.267 75 F CB 0.178 39.200 39.000 0.038 0.000 1.178 75 F HN 0.735 nan 8.300 nan 0.000 0.585 76 G N -0.308 108.634 108.800 0.237 0.000 2.417 76 G HA2 -0.369 3.606 3.960 0.026 0.000 0.233 76 G HA3 -0.369 3.606 3.960 0.026 0.000 0.233 76 G C 0.550 175.509 174.900 0.098 0.000 1.103 76 G CA -0.227 44.955 45.100 0.137 0.000 0.647 76 G HN 1.014 nan 8.290 nan 0.000 0.512 77 C N 3.102 122.458 119.300 0.094 0.000 2.334 77 C HA 0.450 4.925 4.460 0.026 0.000 0.395 77 C C 2.042 177.067 174.990 0.058 0.000 1.507 77 C CA 2.181 61.241 59.018 0.069 0.000 1.494 77 C CB -0.421 27.357 27.740 0.063 0.000 2.509 77 C HN 1.171 nan 8.230 nan 0.000 0.599 78 T N 0.165 114.746 114.554 0.045 0.000 3.087 78 T HA 0.204 4.570 4.350 0.026 0.000 0.283 78 T C -0.445 174.274 174.700 0.030 0.000 0.956 78 T CA -0.012 62.107 62.100 0.032 0.000 0.894 78 T CB -0.068 68.815 68.868 0.025 0.000 1.160 78 T HN 0.758 nan 8.240 nan 0.000 0.532 79 D N 2.217 122.639 120.400 0.037 0.000 2.408 79 D HA 0.391 5.046 4.640 0.026 0.000 0.243 79 D C -1.867 174.459 176.300 0.043 0.000 1.075 79 D CA -2.589 51.432 54.000 0.036 0.000 0.832 79 D CB 2.565 43.386 40.800 0.034 0.000 1.162 79 D HN -0.144 nan 8.370 nan 0.000 0.515 80 P HA -0.031 nan 4.420 nan 0.000 0.219 80 P C 1.046 178.375 177.300 0.050 0.000 1.150 80 P CA 0.634 63.767 63.100 0.054 0.000 0.814 80 P CB 0.211 31.945 31.700 0.057 0.000 0.787 81 A N 0.507 123.351 122.820 0.040 0.000 1.933 81 A HA -0.239 4.097 4.320 0.026 0.000 0.218 81 A C 2.339 179.944 177.584 0.036 0.000 1.175 81 A CA 1.522 53.580 52.037 0.035 0.000 0.628 81 A CB -1.320 17.697 19.000 0.029 0.000 0.814 81 A HN 0.203 nan 8.150 nan 0.000 0.444 82 Q N -0.346 119.479 119.800 0.041 0.000 2.077 82 Q HA -0.169 4.187 4.340 0.026 0.000 0.206 82 Q C 2.148 178.177 176.000 0.049 0.000 0.989 82 Q CA 1.994 57.825 55.803 0.046 0.000 0.853 82 Q CB -0.538 28.230 28.738 0.050 0.000 0.907 82 Q HN 0.543 nan 8.270 nan 0.000 0.418 83 V N 1.063 121.007 119.914 0.051 0.000 2.358 83 V HA -0.233 3.903 4.120 0.026 0.000 0.246 83 V C 2.211 178.325 176.094 0.033 0.000 1.047 83 V CA 1.485 63.814 62.300 0.049 0.000 1.035 83 V CB -0.584 31.276 31.823 0.061 0.000 0.658 83 V HN 0.331 nan 8.190 nan 0.000 0.452 84 L N -0.051 121.194 121.223 0.037 0.000 2.156 84 L HA -0.104 4.252 4.340 0.026 0.000 0.208 84 L C 2.585 179.453 176.870 -0.004 0.000 1.095 84 L CA 1.141 55.996 54.840 0.024 0.000 0.770 84 L CB -0.681 41.399 42.059 0.035 0.000 0.914 84 L HN 0.403 nan 8.230 nan 0.000 0.439 85 N N 0.090 118.795 118.700 0.007 0.000 2.036 85 N HA -0.209 4.546 4.740 0.026 0.000 0.195 85 N C 1.737 177.234 175.510 -0.021 0.000 1.037 85 N CA 1.385 54.435 53.050 0.000 0.000 0.855 85 N CB -0.012 38.489 38.487 0.024 0.000 1.033 85 N HN 0.285 nan 8.380 nan 0.000 0.423 86 E N 1.001 121.200 120.200 -0.002 0.000 2.077 86 E HA -0.141 4.224 4.350 0.026 0.000 0.193 86 E C 2.062 178.504 176.600 -0.263 0.000 0.989 86 E CA 0.266 56.649 56.400 -0.029 0.000 0.800 86 E CB -0.548 29.210 29.700 0.097 0.000 0.746 86 E HN 0.240 nan 8.360 nan 0.000 0.452 87 L N 1.943 123.053 121.223 -0.189 0.000 2.013 87 L HA -0.212 4.143 4.340 0.026 0.000 0.212 87 L C 1.940 178.642 176.870 -0.280 0.000 1.073 87 L CA 1.897 56.599 54.840 -0.232 0.000 0.753 87 L CB -0.423 41.584 42.059 -0.087 0.000 0.890 87 L HN -0.040 nan 8.230 nan 0.000 0.432 88 E N -0.315 119.773 120.200 -0.188 0.000 2.110 88 E HA -0.235 4.131 4.350 0.026 0.000 0.193 88 E C 2.129 178.594 176.600 -0.226 0.000 0.988 88 E CA 1.230 57.522 56.400 -0.179 0.000 0.804 88 E CB -0.121 29.522 29.700 -0.095 0.000 0.745 88 E HN 0.680 nan 8.360 nan 0.000 0.458 89 E N 0.025 120.089 120.200 -0.226 0.000 2.028 89 E HA -0.152 4.213 4.350 0.026 0.000 0.191 89 E C 2.230 178.550 176.600 -0.468 0.000 0.988 89 E CA 1.036 57.328 56.400 -0.179 0.000 0.799 89 E CB -0.111 29.623 29.700 0.056 0.000 0.755 89 E HN 0.233 nan 8.360 nan 0.000 0.447 90 C N 1.222 119.863 119.300 -1.098 0.000 2.398 90 C HA -0.160 4.316 4.460 0.026 0.000 0.276 90 C C 2.518 177.099 174.990 -0.682 0.000 1.222 90 C CA 1.336 59.431 59.018 -1.538 0.000 1.746 90 C CB -0.727 26.039 27.740 -1.624 0.000 2.039 90 C HN 0.355 nan 8.230 nan 0.000 0.470 91 K N 0.671 120.725 120.400 -0.578 0.000 2.074 91 K HA -0.213 4.122 4.320 0.026 0.000 0.209 91 K C 2.074 178.438 176.600 -0.393 0.000 1.048 91 K CA 2.333 58.272 56.287 -0.580 0.000 0.926 91 K CB -0.048 32.090 32.500 -0.604 0.000 0.713 91 K HN 0.697 nan 8.250 nan 0.000 0.444 92 K N 0.621 120.845 120.400 -0.293 0.000 2.103 92 K HA -0.112 4.224 4.320 0.026 0.000 0.204 92 K C 1.794 178.279 176.600 -0.193 0.000 1.052 92 K CA 1.566 57.737 56.287 -0.194 0.000 0.945 92 K CB -0.307 32.114 32.500 -0.132 0.000 0.722 92 K HN 0.113 nan 8.250 nan 0.000 0.443 93 E N -0.744 119.333 120.200 -0.205 0.000 2.152 93 E HA -0.063 4.302 4.350 0.026 0.000 0.192 93 E C -0.425 175.856 176.600 -0.532 0.000 0.983 93 E CA 0.675 56.901 56.400 -0.290 0.000 0.818 93 E CB 0.220 29.872 29.700 -0.081 0.000 0.758 93 E HN 0.437 nan 8.360 nan 0.000 0.467 94 Y N -0.773 119.390 120.300 -0.228 0.000 2.592 94 Y HA 0.238 4.804 4.550 0.025 0.000 0.354 94 Y C -2.085 173.694 175.900 -0.201 0.000 1.063 94 Y CA -1.787 56.191 58.100 -0.202 0.000 1.205 94 Y CB 1.699 39.997 38.460 -0.270 0.000 1.106 94 Y HN 0.086 nan 8.280 nan 0.000 0.649 95 P HA 0.027 nan 4.420 nan 0.000 0.240 95 P C 0.260 177.634 177.300 0.122 0.000 1.190 95 P CA 0.906 63.999 63.100 -0.012 0.000 0.781 95 P CB 0.647 32.328 31.700 -0.031 0.000 0.931 96 N N -0.018 118.730 118.700 0.080 0.000 2.270 96 N HA 0.168 4.923 4.740 0.026 0.000 0.198 96 N C 0.489 175.992 175.510 -0.012 0.000 1.117 96 N CA 0.042 53.116 53.050 0.040 0.000 0.845 96 N CB 0.576 39.085 38.487 0.037 0.000 0.980 96 N HN 0.115 nan 8.380 nan 0.000 0.486 97 A N 0.483 123.334 122.820 0.052 0.000 2.312 97 A HA 0.623 4.959 4.320 0.026 0.000 0.328 97 A C -0.490 177.056 177.584 -0.064 0.000 1.158 97 A CA -0.540 51.493 52.037 -0.006 0.000 0.821 97 A CB 0.400 19.455 19.000 0.092 0.000 1.170 97 A HN 0.047 nan 8.150 nan 0.000 0.490 98 F N 1.090 120.932 119.950 -0.181 0.000 2.495 98 F HA 0.422 4.963 4.527 0.023 0.000 0.365 98 F C 0.335 176.174 175.800 0.065 0.000 1.090 98 F CA 0.340 58.279 58.000 -0.103 0.000 1.235 98 F CB 0.520 39.393 39.000 -0.211 0.000 1.119 98 F HN 0.253 nan 8.300 nan 0.000 0.562 99 I N 4.258 125.097 120.570 0.448 0.000 2.436 99 I HA 0.469 4.654 4.170 0.026 0.000 0.289 99 I C -0.451 175.899 176.117 0.388 0.000 1.010 99 I CA -0.877 60.665 61.300 0.402 0.000 1.098 99 I CB 1.814 39.932 38.000 0.197 0.000 1.266 99 I HN 0.616 nan 8.210 nan 0.000 0.434 100 R N 6.375 127.082 120.500 0.344 0.000 2.778 100 R HA 0.795 5.150 4.340 0.026 0.000 0.277 100 R C -1.426 174.830 176.300 -0.072 0.000 0.977 100 R CA -0.822 55.333 56.100 0.091 0.000 0.950 100 R CB 1.972 32.233 30.300 -0.063 0.000 1.165 100 R HN 0.482 nan 8.270 nan 0.000 0.474 101 I N 4.104 124.470 120.570 -0.340 0.000 2.336 101 I HA 0.357 4.542 4.170 0.026 0.000 0.292 101 I C 0.285 176.064 176.117 -0.564 0.000 0.991 101 I CA -1.051 59.975 61.300 -0.457 0.000 1.227 101 I CB 1.389 39.037 38.000 -0.587 0.000 1.366 101 I HN 0.644 nan 8.210 nan 0.000 0.466 102 I N 2.166 122.512 120.570 -0.372 0.000 3.023 102 I HA 0.966 5.152 4.170 0.026 0.000 0.312 102 I C -0.057 175.832 176.117 -0.380 0.000 1.056 102 I CA -0.783 60.262 61.300 -0.424 0.000 1.033 102 I CB 2.221 39.934 38.000 -0.478 0.000 1.233 102 I HN 0.531 nan 8.210 nan 0.000 0.462 103 G N 2.519 111.066 108.800 -0.421 0.000 2.723 103 G HA2 0.632 4.607 3.960 0.026 0.000 0.295 103 G HA3 0.632 4.607 3.960 0.026 0.000 0.295 103 G C -1.435 173.226 174.900 -0.399 0.000 1.464 103 G CA -0.411 44.539 45.100 -0.250 0.000 1.012 103 G HN 0.419 nan 8.290 nan 0.000 0.522 104 F N 1.830 121.760 119.950 -0.033 0.000 2.438 104 F HA 0.261 4.804 4.527 0.028 0.000 0.356 104 F C 0.715 176.500 175.800 -0.024 0.000 1.099 104 F CA -0.677 57.295 58.000 -0.047 0.000 1.185 104 F CB 1.587 40.616 39.000 0.048 0.000 1.115 104 F HN 0.288 nan 8.300 nan 0.000 0.526 105 D N 1.948 122.349 120.400 0.002 0.000 2.313 105 D HA 0.061 4.716 4.640 0.026 0.000 0.239 105 D C 0.815 177.223 176.300 0.180 0.000 1.142 105 D CA -0.024 54.067 54.000 0.151 0.000 0.847 105 D CB 1.382 42.182 40.800 0.000 0.000 1.082 105 D HN 0.585 nan 8.370 nan 0.000 0.480 106 S N 3.232 119.051 115.700 0.198 0.000 2.527 106 S HA -0.053 4.432 4.470 0.026 0.000 0.222 106 S C 1.224 175.876 174.600 0.087 0.000 0.985 106 S CA 0.042 58.314 58.200 0.120 0.000 0.921 106 S CB 0.068 63.325 63.200 0.095 0.000 0.772 106 S HN 0.447 nan 8.310 nan 0.000 0.529 107 N N 2.130 120.893 118.700 0.106 0.000 2.207 107 N HA 0.066 4.821 4.740 0.026 0.000 0.182 107 N C 1.670 177.217 175.510 0.061 0.000 1.020 107 N CA 0.903 53.998 53.050 0.076 0.000 0.858 107 N CB -0.162 38.376 38.487 0.086 0.000 0.991 107 N HN 0.504 nan 8.380 nan 0.000 0.427 108 R N 0.780 121.320 120.500 0.068 0.000 2.290 108 R HA 0.109 4.465 4.340 0.026 0.000 0.197 108 R C -0.131 176.193 176.300 0.040 0.000 0.913 108 R CA -0.077 56.051 56.100 0.046 0.000 1.040 108 R CB 0.289 30.613 30.300 0.040 0.000 0.992 108 R HN 0.195 nan 8.270 nan 0.000 0.500 109 E N 0.845 121.079 120.200 0.057 0.000 2.297 109 E HA -0.169 4.196 4.350 0.026 0.000 0.228 109 E C -1.337 175.306 176.600 0.072 0.000 1.213 109 E CA 0.218 56.660 56.400 0.069 0.000 0.712 109 E CB -0.702 29.024 29.700 0.043 0.000 1.202 109 E HN 0.110 nan 8.360 nan 0.000 0.376 110 V N -0.252 119.690 119.914 0.048 0.000 2.876 110 V HA 0.351 4.487 4.120 0.026 0.000 0.312 110 V C 0.237 176.279 176.094 -0.087 0.000 1.085 110 V CA -1.088 61.206 62.300 -0.010 0.000 0.945 110 V CB 1.859 33.642 31.823 -0.068 0.000 1.017 110 V HN 0.156 nan 8.190 nan 0.000 0.428 111 Q N 0.834 120.545 119.800 -0.150 0.000 2.286 111 Q HA 0.213 4.568 4.340 0.026 0.000 0.267 111 Q C 0.137 175.907 176.000 -0.383 0.000 1.028 111 Q CA -0.258 55.339 55.803 -0.343 0.000 0.901 111 Q CB 1.040 29.548 28.738 -0.383 0.000 1.183 111 Q HN 0.877 nan 8.270 nan 0.000 0.392 112 C N 2.974 121.915 119.300 -0.599 0.000 2.865 112 C HA 0.246 4.721 4.460 0.026 0.000 0.280 112 C C 0.467 175.145 174.990 -0.519 0.000 1.255 112 C CA -0.094 58.477 59.018 -0.746 0.000 1.705 112 C CB 0.264 27.006 27.740 -1.663 0.000 2.080 112 C HN 0.659 nan 8.230 nan 0.000 0.591 113 I N 0.273 120.602 120.570 -0.402 0.000 2.646 113 I HA 0.502 4.688 4.170 0.026 0.000 0.299 113 I C -0.217 175.767 176.117 -0.222 0.000 1.036 113 I CA 0.095 61.308 61.300 -0.144 0.000 1.074 113 I CB 1.479 39.475 38.000 -0.006 0.000 1.258 113 I HN -0.027 nan 8.210 nan 0.000 0.430 114 S N 6.350 121.969 115.700 -0.135 0.000 2.561 114 S HA 0.646 5.132 4.470 0.026 0.000 0.292 114 S C -1.306 173.267 174.600 -0.045 0.000 1.107 114 S CA -0.569 57.499 58.200 -0.221 0.000 0.969 114 S CB 0.261 63.325 63.200 -0.227 0.000 1.150 114 S HN 0.496 nan 8.310 nan 0.000 0.451 115 F N 2.393 122.322 119.950 -0.036 0.000 2.645 115 F HA 0.782 5.328 4.527 0.031 0.000 0.310 115 F C -1.061 174.751 175.800 0.021 0.000 1.102 115 F CA -1.450 56.553 58.000 0.005 0.000 0.952 115 F CB 0.635 39.656 39.000 0.034 0.000 1.326 115 F HN 0.354 nan 8.300 nan 0.000 0.456 116 I N 2.515 123.312 120.570 0.378 0.000 2.471 116 I HA 0.491 4.677 4.170 0.026 0.000 0.286 116 I C 0.628 176.978 176.117 0.389 0.000 1.079 116 I CA 0.101 61.571 61.300 0.283 0.000 1.398 116 I CB 1.302 39.393 38.000 0.152 0.000 1.403 116 I HN 0.846 nan 8.210 nan 0.000 0.530 117 A N 6.795 129.821 122.820 0.343 0.000 2.382 117 A HA 0.254 4.589 4.320 0.026 0.000 0.228 117 A C -0.193 177.561 177.584 0.283 0.000 1.217 117 A CA 0.099 52.337 52.037 0.335 0.000 0.923 117 A CB -0.009 19.183 19.000 0.320 0.000 0.979 117 A HN 0.663 nan 8.150 nan 0.000 0.515 118 Y N -0.081 120.273 120.300 0.091 0.000 2.357 118 Y HA 0.420 4.987 4.550 0.028 0.000 0.319 118 Y C -1.631 174.267 175.900 -0.003 0.000 1.225 118 Y CA -0.951 57.165 58.100 0.026 0.000 1.095 118 Y CB 0.891 39.349 38.460 -0.003 0.000 1.302 118 Y HN 0.056 nan 8.280 nan 0.000 0.429 119 K N 7.328 127.310 120.400 -0.698 0.000 2.318 119 K HA 0.576 4.912 4.320 0.026 0.000 0.249 119 K C -2.851 173.187 176.600 -0.938 0.000 0.942 119 K CA -2.043 53.857 56.287 -0.644 0.000 0.808 119 K CB 2.323 34.624 32.500 -0.332 0.000 1.189 119 K HN 0.308 nan 8.250 nan 0.000 0.428 120 P HA 0.037 nan 4.420 nan 0.000 0.286 120 P C -0.790 176.429 177.300 -0.134 0.000 1.293 120 P CA -0.464 62.426 63.100 -0.349 0.000 0.770 120 P CB 0.346 31.857 31.700 -0.315 0.000 1.206 121 A N -0.716 122.079 122.820 -0.041 0.000 2.450 121 A HA 0.480 4.816 4.320 0.026 0.000 0.255 121 A C 1.222 178.771 177.584 -0.058 0.000 1.096 121 A CA 0.456 52.469 52.037 -0.040 0.000 0.778 121 A CB -1.424 17.560 19.000 -0.027 0.000 1.031 121 A HN 0.884 nan 8.150 nan 0.000 0.494 122 G N 0.429 109.152 108.800 -0.129 0.000 2.132 122 G HA2 -0.206 3.769 3.960 0.026 0.000 0.234 122 G HA3 -0.206 3.769 3.960 0.026 0.000 0.234 122 G C -0.222 174.405 174.900 -0.455 0.000 0.989 122 G CA 0.639 45.575 45.100 -0.275 0.000 0.676 122 G HN 0.813 nan 8.290 nan 0.000 0.522 123 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 123 Y HA 0.000 4.565 4.550 0.024 0.000 0.201 123 Y CA 0.000 58.127 58.100 0.046 0.000 1.940 123 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758