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 1rcx_1_T 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 Q N 1.493 121.333 119.800 0.067 0.000 2.260 2 Q HA 0.745 5.085 4.340 0.000 0.000 0.242 2 Q C -1.053 175.015 176.000 0.115 0.000 0.932 2 Q CA -0.372 55.486 55.803 0.091 0.000 0.891 2 Q CB 2.201 31.018 28.738 0.131 0.000 1.222 2 Q HN 0.612 nan 8.270 nan 0.000 0.453 3 V N 2.376 122.357 119.914 0.111 0.000 2.370 3 V HA 0.181 4.301 4.120 0.000 0.000 0.283 3 V C -0.769 175.440 176.094 0.190 0.000 1.023 3 V CA -0.848 61.528 62.300 0.126 0.000 0.857 3 V CB 0.962 32.827 31.823 0.069 0.000 0.985 3 V HN 0.746 nan 8.190 nan 0.000 0.443 4 W N 7.480 128.787 121.300 0.011 0.000 2.397 4 W HA 0.195 4.855 4.660 0.000 0.000 0.327 4 W C -2.201 174.323 176.519 0.008 0.000 1.421 4 W CA -1.362 55.992 57.345 0.016 0.000 1.288 4 W CB 1.047 30.524 29.460 0.029 0.000 1.312 4 W HN 0.445 nan 8.180 nan 0.000 0.559 5 P HA -0.056 nan 4.420 nan 0.000 0.267 5 P C 0.259 177.370 177.300 -0.315 0.000 1.201 5 P CA 0.299 63.163 63.100 -0.394 0.000 0.775 5 P CB 0.903 32.303 31.700 -0.501 0.000 0.854 6 I N 0.402 120.870 120.570 -0.170 0.000 3.883 6 I HA 0.123 4.293 4.170 0.000 0.000 0.305 6 I C 0.463 176.519 176.117 -0.102 0.000 1.247 6 I CA 0.589 61.833 61.300 -0.093 0.000 1.350 6 I CB 0.165 38.138 38.000 -0.044 0.000 1.194 6 I HN 0.179 nan 8.210 nan 0.000 0.441 7 L N 1.081 122.234 121.223 -0.117 0.000 2.309 7 L HA 0.311 4.651 4.340 0.000 0.000 0.282 7 L C -0.130 176.666 176.870 -0.122 0.000 1.036 7 L CA -0.399 54.379 54.840 -0.103 0.000 0.806 7 L CB 0.788 42.797 42.059 -0.083 0.000 1.220 7 L HN 0.322 nan 8.230 nan 0.000 0.429 8 N N 2.661 121.295 118.700 -0.109 0.000 2.725 8 N HA -0.194 4.546 4.740 0.000 0.000 0.251 8 N C -0.338 175.103 175.510 -0.114 0.000 1.031 8 N CA 0.138 53.126 53.050 -0.103 0.000 0.720 8 N CB -0.667 37.758 38.487 -0.103 0.000 0.930 8 N HN 0.444 nan 8.380 nan 0.000 0.543 9 L N -0.525 120.615 121.223 -0.139 0.000 3.168 9 L HA 0.187 4.527 4.340 0.000 0.000 0.277 9 L C 0.198 176.980 176.870 -0.147 0.000 1.308 9 L CA -0.212 54.535 54.840 -0.155 0.000 0.976 9 L CB 0.169 42.086 42.059 -0.237 0.000 1.383 9 L HN 0.136 nan 8.230 nan 0.000 0.572 10 K N 1.422 121.716 120.400 -0.177 0.000 2.326 10 K HA 0.243 4.563 4.320 0.000 0.000 0.275 10 K C 0.075 176.472 176.600 -0.338 0.000 1.018 10 K CA -0.146 55.925 56.287 -0.360 0.000 0.962 10 K CB 1.419 33.535 32.500 -0.641 0.000 0.953 10 K HN 0.011 nan 8.250 nan 0.000 0.475 11 K N 1.660 121.814 120.400 -0.411 0.000 2.313 11 K HA 0.350 4.670 4.320 0.000 0.000 0.235 11 K C -0.204 176.056 176.600 -0.568 0.000 1.035 11 K CA -0.680 55.405 56.287 -0.337 0.000 0.868 11 K CB 0.885 33.318 32.500 -0.112 0.000 1.232 11 K HN 0.445 nan 8.250 nan 0.000 0.459 12 Y N 0.833 121.226 120.300 0.155 0.000 2.629 12 Y HA 0.146 4.697 4.550 0.000 0.000 0.282 12 Y C 0.196 176.150 175.900 0.090 0.000 0.994 12 Y CA -0.447 57.732 58.100 0.132 0.000 1.126 12 Y CB 0.420 38.968 38.460 0.147 0.000 1.187 12 Y HN 0.548 nan 8.280 nan 0.000 0.600 13 E N -0.998 119.301 120.200 0.165 0.000 3.454 13 E HA -0.215 4.135 4.350 0.000 0.000 0.262 13 E C -0.174 176.527 176.600 0.167 0.000 1.466 13 E CA 1.186 57.660 56.400 0.124 0.000 2.118 13 E CB -0.963 28.754 29.700 0.028 0.000 2.041 13 E HN 0.335 nan 8.360 nan 0.000 0.490 14 T N 2.154 116.775 114.554 0.112 0.000 2.800 14 T HA 0.180 4.530 4.350 0.000 0.000 0.283 14 T C 1.501 176.291 174.700 0.150 0.000 0.999 14 T CA 1.345 63.514 62.100 0.114 0.000 1.176 14 T CB -0.340 68.577 68.868 0.081 0.000 0.973 14 T HN 0.442 nan 8.240 nan 0.000 0.519 15 L N 1.302 122.601 121.223 0.126 0.000 4.610 15 L HA -0.273 4.067 4.340 0.000 0.000 0.397 15 L C 2.072 179.042 176.870 0.166 0.000 0.806 15 L CA 1.029 55.931 54.840 0.104 0.000 2.169 15 L CB -2.322 39.753 42.059 0.027 0.000 1.402 15 L HN 0.777 nan 8.230 nan 0.000 0.603 16 S N -1.186 114.657 115.700 0.238 0.000 2.547 16 S HA -0.047 4.423 4.470 0.000 0.000 0.235 16 S C 1.209 175.902 174.600 0.155 0.000 0.980 16 S CA 1.097 59.443 58.200 0.244 0.000 0.941 16 S CB -0.304 63.098 63.200 0.337 0.000 0.763 16 S HN 0.589 nan 8.310 nan 0.000 0.532 17 Y N 1.159 121.535 120.300 0.126 0.000 2.457 17 Y HA 0.507 5.057 4.550 0.000 0.000 0.263 17 Y C 0.816 176.777 175.900 0.102 0.000 1.164 17 Y CA -0.546 57.629 58.100 0.126 0.000 1.274 17 Y CB 0.058 38.567 38.460 0.082 0.000 1.097 17 Y HN 0.226 nan 8.280 nan 0.000 0.523 18 L N 0.056 121.389 121.223 0.183 0.000 2.416 18 L HA 0.412 4.752 4.340 0.000 0.000 0.263 18 L C -1.897 175.025 176.870 0.087 0.000 1.065 18 L CA -2.210 52.699 54.840 0.115 0.000 0.798 18 L CB 0.353 42.454 42.059 0.071 0.000 1.267 18 L HN -0.128 nan 8.230 nan 0.000 0.467 19 P HA 0.177 nan 4.420 nan 0.000 0.272 19 P C -2.493 174.830 177.300 0.039 0.000 1.240 19 P CA -0.840 62.289 63.100 0.049 0.000 0.791 19 P CB -0.312 31.410 31.700 0.037 0.000 0.978 20 P HA 0.025 nan 4.420 nan 0.000 0.265 20 P C -0.429 176.884 177.300 0.022 0.000 1.187 20 P CA 0.350 63.468 63.100 0.030 0.000 0.766 20 P CB 0.222 31.935 31.700 0.022 0.000 0.820 21 L N 2.165 123.402 121.223 0.022 0.000 2.453 21 L HA 0.162 4.502 4.340 0.000 0.000 0.272 21 L C 1.371 178.252 176.870 0.018 0.000 1.182 21 L CA -0.075 54.769 54.840 0.008 0.000 0.858 21 L CB 0.057 42.117 42.059 0.001 0.000 1.120 21 L HN 0.485 nan 8.230 nan 0.000 0.474 22 T N -1.738 112.822 114.554 0.009 0.000 2.881 22 T HA 0.144 4.494 4.350 0.000 0.000 0.278 22 T C 1.196 175.908 174.700 0.021 0.000 0.982 22 T CA -0.592 61.517 62.100 0.015 0.000 0.989 22 T CB 1.298 70.172 68.868 0.009 0.000 1.058 22 T HN 0.593 nan 8.240 nan 0.000 0.529 23 T N 0.726 115.295 114.554 0.025 0.000 2.699 23 T HA -0.148 4.202 4.350 0.000 0.000 0.268 23 T C 1.451 176.167 174.700 0.027 0.000 1.036 23 T CA 2.126 64.245 62.100 0.031 0.000 1.147 23 T CB -0.656 68.228 68.868 0.027 0.000 0.862 23 T HN 0.782 nan 8.240 nan 0.000 0.446 24 D N 0.340 120.750 120.400 0.017 0.000 2.097 24 D HA -0.062 4.578 4.640 0.000 0.000 0.197 24 D C 2.500 178.801 176.300 0.003 0.000 0.984 24 D CA 0.921 54.928 54.000 0.012 0.000 0.826 24 D CB -0.015 40.789 40.800 0.007 0.000 0.973 24 D HN 0.427 nan 8.370 nan 0.000 0.460 25 Q N -0.390 119.405 119.800 -0.008 0.000 2.084 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 25 Q C 2.117 178.085 176.000 -0.054 0.000 0.978 25 Q CA 0.718 56.499 55.803 -0.036 0.000 0.844 25 Q CB -0.099 28.614 28.738 -0.041 0.000 0.898 25 Q HN 0.279 nan 8.270 nan 0.000 0.426 26 L N 0.604 121.818 121.223 -0.016 0.000 2.056 26 L HA -0.088 4.253 4.340 0.000 0.000 0.207 26 L C 2.145 179.048 176.870 0.055 0.000 1.078 26 L CA 2.078 56.929 54.840 0.019 0.000 0.749 26 L CB -0.839 41.278 42.059 0.096 0.000 0.901 26 L HN 0.102 nan 8.230 nan 0.000 0.433 27 A N -0.241 122.609 122.820 0.050 0.000 1.908 27 A HA -0.225 4.095 4.320 0.000 0.000 0.218 27 A C 2.437 180.057 177.584 0.059 0.000 1.181 27 A CA 1.849 53.922 52.037 0.061 0.000 0.627 27 A CB -0.596 18.430 19.000 0.044 0.000 0.818 27 A HN 0.527 nan 8.150 nan 0.000 0.445 28 R N -0.970 119.547 120.500 0.029 0.000 2.148 28 R HA -0.092 4.248 4.340 0.000 0.000 0.227 28 R C 2.212 178.546 176.300 0.055 0.000 1.103 28 R CA 1.172 57.290 56.100 0.030 0.000 0.983 28 R CB -0.152 30.146 30.300 -0.003 0.000 0.874 28 R HN 0.542 nan 8.270 nan 0.000 0.451 29 Q N 0.016 119.821 119.800 0.008 0.000 2.137 29 Q HA -0.047 4.294 4.340 0.000 0.000 0.198 29 Q C 2.278 178.427 176.000 0.248 0.000 0.960 29 Q CA 1.011 56.826 55.803 0.020 0.000 0.847 29 Q CB -0.122 28.367 28.738 -0.415 0.000 0.915 29 Q HN 0.179 nan 8.270 nan 0.000 0.448 30 V N 1.906 121.960 119.914 0.233 0.000 2.358 30 V HA -0.227 3.893 4.120 0.000 0.000 0.246 30 V C 1.745 177.941 176.094 0.170 0.000 1.047 30 V CA 1.915 64.359 62.300 0.240 0.000 1.035 30 V CB -0.532 31.404 31.823 0.189 0.000 0.658 30 V HN 0.227 nan 8.190 nan 0.000 0.452 31 D N -0.780 119.700 120.400 0.133 0.000 2.104 31 D HA -0.225 4.415 4.640 0.000 0.000 0.194 31 D C 1.944 178.301 176.300 0.094 0.000 0.994 31 D CA 1.744 55.800 54.000 0.092 0.000 0.830 31 D CB -0.390 40.456 40.800 0.076 0.000 0.959 31 D HN 0.584 nan 8.370 nan 0.000 0.452 32 Y N 1.629 121.946 120.300 0.030 0.000 2.165 32 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 32 Y C 2.075 177.982 175.900 0.013 0.000 1.155 32 Y CA 1.136 59.245 58.100 0.016 0.000 1.164 32 Y CB -0.460 38.032 38.460 0.055 0.000 0.978 32 Y HN -0.023 nan 8.280 nan 0.000 0.513 33 L N 0.546 121.794 121.223 0.041 0.000 2.017 33 L HA -0.193 4.147 4.340 0.000 0.000 0.208 33 L C 2.026 178.832 176.870 -0.106 0.000 1.073 33 L CA 1.933 56.825 54.840 0.087 0.000 0.745 33 L CB -1.388 40.853 42.059 0.303 0.000 0.894 33 L HN 0.396 nan 8.230 nan 0.000 0.432 34 L N -0.087 121.104 121.223 -0.052 0.000 2.093 34 L HA -0.142 4.198 4.340 0.000 0.000 0.208 34 L C 2.341 179.104 176.870 -0.178 0.000 1.085 34 L CA 0.919 55.715 54.840 -0.073 0.000 0.755 34 L CB -0.801 41.256 42.059 -0.005 0.000 0.904 34 L HN 0.359 nan 8.230 nan 0.000 0.435 35 N N 0.220 118.789 118.700 -0.218 0.000 2.223 35 N HA -0.149 4.591 4.740 0.000 0.000 0.185 35 N C 1.304 176.576 175.510 -0.397 0.000 1.016 35 N CA 1.017 53.925 53.050 -0.235 0.000 0.863 35 N CB -0.346 38.040 38.487 -0.169 0.000 0.983 35 N HN 0.402 nan 8.380 nan 0.000 0.429 36 N N 1.103 119.368 118.700 -0.725 0.000 2.461 36 N HA 0.013 4.753 4.740 0.000 0.000 0.188 36 N C -0.297 174.639 175.510 -0.955 0.000 1.134 36 N CA 0.189 52.587 53.050 -1.087 0.000 0.878 36 N CB 0.335 37.513 38.487 -2.183 0.000 0.972 36 N HN 0.178 nan 8.380 nan 0.000 0.456 37 K N -0.650 119.428 120.400 -0.537 0.000 3.192 37 K HA -0.136 4.184 4.320 0.000 0.000 0.278 37 K C -0.826 175.723 176.600 -0.085 0.000 1.164 37 K CA 0.506 56.645 56.287 -0.246 0.000 0.816 37 K CB -1.272 31.131 32.500 -0.162 0.000 1.256 37 K HN 0.230 nan 8.250 nan 0.000 0.497 38 W N 0.432 121.726 121.300 -0.011 0.000 2.375 38 W HA 0.405 5.065 4.660 0.000 0.000 0.336 38 W C 0.614 177.167 176.519 0.056 0.000 1.160 38 W CA -1.185 56.177 57.345 0.028 0.000 1.266 38 W CB 0.480 29.933 29.460 -0.012 0.000 1.195 38 W HN -0.239 nan 8.180 nan 0.000 0.599 39 V N 5.332 125.458 119.914 0.354 0.000 2.432 39 V HA 0.150 4.270 4.120 0.000 0.000 0.271 39 V C -1.600 174.604 176.094 0.183 0.000 1.046 39 V CA -1.656 60.781 62.300 0.228 0.000 0.945 39 V CB 0.632 32.577 31.823 0.204 0.000 0.992 39 V HN 0.211 nan 8.190 nan 0.000 0.471 40 P HA 0.381 nan 4.420 nan 0.000 0.281 40 P C -0.749 176.571 177.300 0.033 0.000 1.249 40 P CA -0.354 62.778 63.100 0.053 0.000 0.810 40 P CB 1.700 33.438 31.700 0.064 0.000 1.008 41 C N 2.965 122.264 119.300 -0.002 0.000 3.082 41 C HA 0.631 5.091 4.460 0.000 0.000 0.324 41 C C -1.536 173.474 174.990 0.033 0.000 1.210 41 C CA -0.429 58.627 59.018 0.063 0.000 1.366 41 C CB 0.789 28.642 27.740 0.188 0.000 1.756 41 C HN 0.421 nan 8.230 nan 0.000 0.485 42 L N 3.595 124.902 121.223 0.139 0.000 2.334 42 L HA 0.719 5.059 4.340 0.000 0.000 0.273 42 L C -0.073 176.952 176.870 0.259 0.000 1.013 42 L CA 0.327 55.255 54.840 0.147 0.000 0.816 42 L CB 1.715 43.862 42.059 0.146 0.000 1.278 42 L HN 0.707 nan 8.230 nan 0.000 0.431 43 E N 2.163 122.516 120.200 0.254 0.000 2.340 43 E HA 0.610 4.960 4.350 0.000 0.000 0.273 43 E C -1.617 175.258 176.600 0.459 0.000 0.891 43 E CA -0.613 55.982 56.400 0.324 0.000 0.757 43 E CB 2.714 32.568 29.700 0.257 0.000 1.231 43 E HN 0.341 nan 8.360 nan 0.000 0.439 44 F N -0.234 119.833 119.950 0.196 0.000 2.613 44 F HA 0.832 5.359 4.527 0.000 0.000 0.314 44 F C -0.899 174.713 175.800 -0.312 0.000 1.075 44 F CA -1.070 56.903 58.000 -0.045 0.000 0.945 44 F CB 1.801 40.671 39.000 -0.217 0.000 1.310 44 F HN 0.299 nan 8.300 nan 0.000 0.467 45 E N -0.065 119.781 120.200 -0.590 0.000 2.347 45 E HA 0.373 4.723 4.350 0.000 0.000 0.285 45 E C -0.603 175.770 176.600 -0.378 0.000 0.925 45 E CA 0.053 55.974 56.400 -0.798 0.000 0.779 45 E CB 1.954 30.535 29.700 -1.865 0.000 1.233 45 E HN 0.869 nan 8.360 nan 0.000 0.414 46 T N 0.788 115.227 114.554 -0.191 0.000 2.964 46 T HA 0.184 4.534 4.350 0.000 0.000 0.250 46 T C 0.710 175.358 174.700 -0.088 0.000 0.982 46 T CA 0.818 62.877 62.100 -0.067 0.000 0.959 46 T CB -0.051 68.842 68.868 0.043 0.000 1.141 46 T HN 0.286 nan 8.240 nan 0.000 0.494 47 D N 0.875 121.196 120.400 -0.132 0.000 2.110 47 D HA 0.095 4.735 4.640 0.000 0.000 0.202 47 D C 0.099 176.137 176.300 -0.437 0.000 0.975 47 D CA 0.990 54.848 54.000 -0.236 0.000 0.839 47 D CB 0.126 40.817 40.800 -0.181 0.000 0.996 47 D HN 0.575 nan 8.370 nan 0.000 0.464 48 H N -1.334 117.677 119.070 -0.099 0.000 2.530 48 H HA 0.416 4.972 4.556 0.000 0.000 0.246 48 H C 1.037 176.261 175.328 -0.174 0.000 1.346 48 H CA -0.296 55.702 56.048 -0.083 0.000 1.424 48 H CB 1.418 31.216 29.762 0.060 0.000 1.445 48 H HN 0.065 nan 8.280 nan 0.000 0.511 49 G N 1.655 110.260 108.800 -0.326 0.000 2.498 49 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 49 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 49 G C -0.064 174.091 174.900 -1.242 0.000 1.119 49 G CA 0.674 45.158 45.100 -1.026 0.000 0.766 49 G HN 0.279 nan 8.290 nan 0.000 0.552 50 F N -2.474 117.527 119.950 0.084 0.000 2.613 50 F HA 0.516 5.043 4.527 0.000 0.000 0.314 50 F C 0.106 176.054 175.800 0.245 0.000 1.075 50 F CA -1.442 56.619 58.000 0.102 0.000 0.945 50 F CB 1.451 40.465 39.000 0.024 0.000 1.310 50 F HN -0.148 nan 8.300 nan 0.000 0.467 51 V N 2.900 123.004 119.914 0.317 0.000 2.872 51 V HA 0.234 4.354 4.120 0.000 0.000 0.307 51 V C -1.081 175.223 176.094 0.349 0.000 1.072 51 V CA 0.347 62.776 62.300 0.215 0.000 1.148 51 V CB 0.372 32.200 31.823 0.007 0.000 0.954 51 V HN 0.728 nan 8.190 nan 0.000 0.490 52 Y N 3.550 123.936 120.300 0.144 0.000 2.764 52 Y HA 0.755 5.305 4.550 0.000 0.000 0.331 52 Y C -0.695 175.294 175.900 0.149 0.000 1.280 52 Y CA -1.852 56.328 58.100 0.134 0.000 1.065 52 Y CB 1.335 39.850 38.460 0.091 0.000 1.319 52 Y HN 0.416 nan 8.280 nan 0.000 0.453 53 R N 1.065 121.650 120.500 0.142 0.000 2.576 53 R HA 0.213 4.554 4.340 0.000 0.000 0.283 53 R C -0.142 176.205 176.300 0.078 0.000 1.493 53 R CA -0.311 55.825 56.100 0.059 0.000 1.170 53 R CB 1.447 31.794 30.300 0.079 0.000 1.189 53 R HN 0.976 nan 8.270 nan 0.000 0.542 54 E N 0.565 120.774 120.200 0.015 0.000 2.340 54 E HA -0.008 4.342 4.350 0.000 0.000 0.198 54 E C 0.338 176.756 176.600 -0.303 0.000 0.961 54 E CA 0.675 57.001 56.400 -0.123 0.000 0.905 54 E CB 0.435 30.022 29.700 -0.188 0.000 0.884 54 E HN 0.638 nan 8.360 nan 0.000 0.491 55 H N -1.454 117.675 119.070 0.099 0.000 2.740 55 H HA 0.340 4.896 4.556 0.000 0.000 0.265 55 H C 0.046 175.317 175.328 -0.094 0.000 0.978 55 H CA 0.311 56.374 56.048 0.024 0.000 1.198 55 H CB 0.756 30.554 29.762 0.060 0.000 1.467 55 H HN 0.010 nan 8.280 nan 0.000 0.511 56 H N -0.007 118.881 119.070 -0.303 0.000 2.969 56 H HA 0.081 4.638 4.556 0.000 0.000 0.304 56 H C -0.857 174.310 175.328 -0.268 0.000 1.400 56 H CA -0.402 55.345 56.048 -0.503 0.000 1.182 56 H CB 1.577 30.634 29.762 -1.174 0.000 1.865 56 H HN 0.353 nan 8.280 nan 0.000 0.512 57 N N 0.877 119.321 118.700 -0.427 0.000 2.301 57 N HA -0.008 4.732 4.740 0.000 0.000 0.247 57 N C -0.642 174.736 175.510 -0.221 0.000 1.347 57 N CA -0.224 52.690 53.050 -0.225 0.000 0.844 57 N CB 0.506 38.889 38.487 -0.173 0.000 1.332 57 N HN 0.378 nan 8.380 nan 0.000 0.494 58 S N 0.751 116.322 115.700 -0.214 0.000 2.600 58 S HA 0.432 4.902 4.470 0.000 0.000 0.265 58 S C -2.559 172.017 174.600 -0.041 0.000 1.325 58 S CA -0.767 57.381 58.200 -0.087 0.000 1.002 58 S CB 0.183 63.410 63.200 0.044 0.000 0.921 58 S HN 0.016 nan 8.310 nan 0.000 0.554 59 P HA 0.207 nan 4.420 nan 0.000 0.261 59 P C 1.053 178.344 177.300 -0.014 0.000 1.173 59 P CA 1.566 64.652 63.100 -0.024 0.000 0.760 59 P CB -0.111 31.592 31.700 0.004 0.000 0.783 60 G N 1.608 110.379 108.800 -0.049 0.000 2.184 60 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 60 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 60 G C -0.209 174.647 174.900 -0.073 0.000 0.975 60 G CA -0.115 44.996 45.100 0.019 0.000 0.642 60 G HN 0.575 nan 8.290 nan 0.000 0.536 61 Y N 0.688 120.784 120.300 -0.340 0.000 2.328 61 Y HA 0.678 5.229 4.550 0.000 0.000 0.337 61 Y C -0.326 175.211 175.900 -0.606 0.000 1.008 61 Y CA -1.437 56.499 58.100 -0.274 0.000 1.129 61 Y CB 0.766 39.173 38.460 -0.088 0.000 1.185 61 Y HN 0.166 nan 8.280 nan 0.000 0.476 62 Y N 3.051 123.021 120.300 -0.550 0.000 2.571 62 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 62 Y C -0.578 174.972 175.900 -0.583 0.000 1.076 62 Y CA -1.348 56.548 58.100 -0.340 0.000 1.029 62 Y CB 1.592 39.915 38.460 -0.228 0.000 1.308 62 Y HN 0.503 nan 8.280 nan 0.000 0.461 63 D N -0.144 120.046 120.400 -0.351 0.000 2.326 63 D HA 0.483 5.123 4.640 0.000 0.000 0.251 63 D C 0.917 176.891 176.300 -0.543 0.000 1.023 63 D CA 0.810 54.482 54.000 -0.547 0.000 0.966 63 D CB 1.818 42.049 40.800 -0.948 0.000 1.156 63 D HN 0.844 nan 8.370 nan 0.000 0.494 64 G N 0.594 109.247 108.800 -0.244 0.000 2.217 64 G HA2 -0.338 3.622 3.960 0.000 0.000 0.246 64 G HA3 -0.338 3.622 3.960 0.000 0.000 0.246 64 G C 1.183 176.155 174.900 0.119 0.000 0.990 64 G CA 0.357 45.538 45.100 0.135 0.000 0.627 64 G HN 0.487 nan 8.290 nan 0.000 0.522 65 R N -0.964 119.484 120.500 -0.087 0.000 2.090 65 R HA 0.095 4.435 4.340 0.000 0.000 0.228 65 R C 0.500 176.683 176.300 -0.195 0.000 1.110 65 R CA 0.906 56.870 56.100 -0.227 0.000 0.973 65 R CB -0.082 29.983 30.300 -0.391 0.000 0.869 65 R HN 0.396 nan 8.270 nan 0.000 0.440 66 Y N -0.285 120.041 120.300 0.043 0.000 2.359 66 Y HA 0.017 4.568 4.550 0.000 0.000 0.334 66 Y C 0.250 176.325 175.900 0.292 0.000 1.058 66 Y CA -0.617 57.536 58.100 0.087 0.000 1.244 66 Y CB 0.365 38.852 38.460 0.045 0.000 1.187 66 Y HN -0.036 nan 8.280 nan 0.000 0.510 67 W N 0.561 121.910 121.300 0.083 0.000 2.941 67 W HA 0.505 5.165 4.660 0.000 0.000 0.352 67 W C -0.074 176.353 176.519 -0.153 0.000 1.368 67 W CA -1.319 55.986 57.345 -0.066 0.000 1.232 67 W CB 0.600 29.999 29.460 -0.100 0.000 1.586 67 W HN 0.280 nan 8.180 nan 0.000 0.649 68 T N 0.955 115.372 114.554 -0.229 0.000 2.829 68 T HA 0.482 4.832 4.350 0.000 0.000 0.282 68 T C -0.231 174.273 174.700 -0.327 0.000 0.990 68 T CA -0.727 61.136 62.100 -0.395 0.000 1.028 68 T CB 0.469 68.982 68.868 -0.592 0.000 0.951 68 T HN 0.396 nan 8.240 nan 0.000 0.460 69 M N 5.906 125.487 119.600 -0.030 0.000 2.238 69 M HA 0.204 4.684 4.480 0.000 0.000 0.350 69 M C -0.316 176.201 176.300 0.363 0.000 1.321 69 M CA -0.520 54.876 55.300 0.160 0.000 1.097 69 M CB 0.332 33.007 32.600 0.124 0.000 1.713 69 M HN 0.784 nan 8.290 nan 0.000 0.455 70 W N 8.784 130.257 121.300 0.289 0.000 2.387 70 W HA 0.196 4.856 4.660 0.000 0.000 0.310 70 W C -0.085 176.529 176.519 0.158 0.000 1.181 70 W CA -0.269 57.252 57.345 0.292 0.000 1.333 70 W CB 0.469 30.061 29.460 0.220 0.000 1.286 70 W HN 0.919 nan 8.180 nan 0.000 0.455 71 K N 1.838 122.053 120.400 -0.307 0.000 1.795 71 K HA -0.304 4.016 4.320 0.000 0.000 0.138 71 K C -0.362 176.208 176.600 -0.049 0.000 1.027 71 K CA 1.620 57.745 56.287 -0.271 0.000 0.303 71 K CB -1.378 30.895 32.500 -0.378 0.000 0.699 71 K HN 0.541 nan 8.250 nan 0.000 0.789 72 L N 0.548 121.767 121.223 -0.007 0.000 2.409 72 L HA 0.476 4.816 4.340 0.000 0.000 0.255 72 L C -2.555 174.301 176.870 -0.024 0.000 1.027 72 L CA -2.218 52.638 54.840 0.027 0.000 0.834 72 L CB 2.090 44.186 42.059 0.062 0.000 1.426 72 L HN 0.283 nan 8.230 nan 0.000 0.411 73 P HA 0.158 nan 4.420 nan 0.000 0.268 73 P C -0.566 176.398 177.300 -0.560 0.000 1.204 73 P CA 0.093 62.972 63.100 -0.367 0.000 0.768 73 P CB 0.341 31.603 31.700 -0.731 0.000 0.842 74 M N 3.048 122.485 119.600 -0.272 0.000 3.596 74 M HA 0.152 4.632 4.480 0.000 0.000 0.212 74 M C -0.388 175.852 176.300 -0.099 0.000 1.519 74 M CA -0.018 55.208 55.300 -0.124 0.000 1.670 74 M CB -1.083 31.517 32.600 0.000 0.000 1.113 74 M HN 0.187 nan 8.290 nan 0.000 0.565 75 F N 1.086 121.086 119.950 0.083 0.000 2.623 75 F HA 0.193 4.721 4.527 0.000 0.000 0.383 75 F C 1.650 177.483 175.800 0.056 0.000 1.077 75 F CA 1.156 59.196 58.000 0.066 0.000 1.268 75 F CB -0.212 38.810 39.000 0.038 0.000 1.053 75 F HN 0.768 nan 8.300 nan 0.000 0.571 76 G N 1.223 110.165 108.800 0.237 0.000 2.168 76 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 76 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 76 G C 0.281 175.240 174.900 0.099 0.000 0.977 76 G CA -0.165 45.020 45.100 0.142 0.000 0.659 76 G HN 0.997 nan 8.290 nan 0.000 0.533 77 C N 1.829 121.185 119.300 0.093 0.000 2.632 77 C HA 0.660 5.120 4.460 0.000 0.000 0.415 77 C C 1.857 176.880 174.990 0.056 0.000 1.332 77 C CA 1.249 60.308 59.018 0.069 0.000 1.874 77 C CB 0.157 27.935 27.740 0.064 0.000 2.596 77 C HN 0.966 nan 8.230 nan 0.000 0.590 78 T N -0.115 114.465 114.554 0.044 0.000 3.144 78 T HA 0.206 4.556 4.350 0.000 0.000 0.290 78 T C -0.464 174.254 174.700 0.030 0.000 0.966 78 T CA -0.065 62.053 62.100 0.030 0.000 0.907 78 T CB -0.176 68.705 68.868 0.022 0.000 1.152 78 T HN 0.721 nan 8.240 nan 0.000 0.532 79 D N 2.617 123.040 120.400 0.038 0.000 2.440 79 D HA 0.359 5.000 4.640 0.000 0.000 0.239 79 D C -1.616 174.711 176.300 0.045 0.000 1.084 79 D CA -2.588 51.434 54.000 0.037 0.000 0.843 79 D CB 2.369 43.191 40.800 0.036 0.000 1.097 79 D HN -0.094 nan 8.370 nan 0.000 0.531 80 P HA -0.139 nan 4.420 nan 0.000 0.221 80 P C 0.999 178.332 177.300 0.055 0.000 1.145 80 P CA 0.641 63.776 63.100 0.058 0.000 0.795 80 P CB 0.284 32.019 31.700 0.059 0.000 0.775 81 A N 0.278 123.125 122.820 0.046 0.000 1.969 81 A HA -0.193 4.127 4.320 0.000 0.000 0.218 81 A C 2.357 179.969 177.584 0.045 0.000 1.169 81 A CA 1.216 53.278 52.037 0.042 0.000 0.635 81 A CB -1.089 17.932 19.000 0.035 0.000 0.810 81 A HN 0.211 nan 8.150 nan 0.000 0.445 82 Q N -0.372 119.458 119.800 0.050 0.000 2.079 82 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 82 Q C 2.152 178.192 176.000 0.066 0.000 0.974 82 Q CA 1.640 57.478 55.803 0.058 0.000 0.840 82 Q CB -0.417 28.357 28.738 0.059 0.000 0.898 82 Q HN 0.508 nan 8.270 nan 0.000 0.430 83 V N 1.486 121.439 119.914 0.065 0.000 2.261 83 V HA -0.269 3.852 4.120 0.000 0.000 0.246 83 V C 2.271 178.394 176.094 0.049 0.000 1.047 83 V CA 1.672 64.012 62.300 0.066 0.000 1.015 83 V CB -0.656 31.212 31.823 0.074 0.000 0.642 83 V HN 0.335 nan 8.190 nan 0.000 0.446 84 L N 0.593 121.847 121.223 0.050 0.000 2.127 84 L HA -0.211 4.129 4.340 0.000 0.000 0.211 84 L C 2.505 179.383 176.870 0.012 0.000 1.089 84 L CA 1.933 56.794 54.840 0.036 0.000 0.757 84 L CB -0.815 41.271 42.059 0.045 0.000 0.899 84 L HN 0.527 nan 8.230 nan 0.000 0.434 85 N N 0.010 118.725 118.700 0.025 0.000 2.171 85 N HA -0.188 4.552 4.740 0.000 0.000 0.184 85 N C 1.681 177.202 175.510 0.017 0.000 1.021 85 N CA 0.978 54.041 53.050 0.021 0.000 0.854 85 N CB 0.197 38.707 38.487 0.039 0.000 0.994 85 N HN 0.274 nan 8.380 nan 0.000 0.426 86 E N 1.164 121.395 120.200 0.051 0.000 2.153 86 E HA -0.158 4.192 4.350 0.000 0.000 0.194 86 E C 1.977 178.482 176.600 -0.158 0.000 0.988 86 E CA 0.374 56.827 56.400 0.087 0.000 0.811 86 E CB -0.386 29.438 29.700 0.207 0.000 0.746 86 E HN 0.373 nan 8.360 nan 0.000 0.466 87 L N 1.559 122.700 121.223 -0.137 0.000 2.083 87 L HA -0.134 4.207 4.340 0.000 0.000 0.209 87 L C 1.885 178.597 176.870 -0.263 0.000 1.083 87 L CA 1.743 56.455 54.840 -0.214 0.000 0.752 87 L CB -0.230 41.773 42.059 -0.093 0.000 0.899 87 L HN -0.103 nan 8.230 nan 0.000 0.433 88 E N -0.101 119.997 120.200 -0.169 0.000 2.107 88 E HA -0.201 4.149 4.350 0.000 0.000 0.191 88 E C 2.128 178.600 176.600 -0.213 0.000 0.982 88 E CA 1.112 57.410 56.400 -0.169 0.000 0.809 88 E CB -0.129 29.519 29.700 -0.087 0.000 0.756 88 E HN 0.651 nan 8.360 nan 0.000 0.459 89 E N 0.087 120.182 120.200 -0.175 0.000 2.077 89 E HA -0.163 4.187 4.350 0.000 0.000 0.193 89 E C 2.189 178.533 176.600 -0.427 0.000 0.989 89 E CA 0.938 57.272 56.400 -0.110 0.000 0.800 89 E CB -0.110 29.700 29.700 0.183 0.000 0.746 89 E HN 0.201 nan 8.360 nan 0.000 0.452 90 C N 1.135 119.835 119.300 -0.999 0.000 2.432 90 C HA -0.117 4.343 4.460 0.000 0.000 0.277 90 C C 2.431 176.980 174.990 -0.735 0.000 1.249 90 C CA 1.015 59.101 59.018 -1.554 0.000 1.725 90 C CB -0.594 26.167 27.740 -1.631 0.000 2.028 90 C HN 0.333 nan 8.230 nan 0.000 0.477 91 K N 0.826 120.866 120.400 -0.600 0.000 2.063 91 K HA -0.201 4.119 4.320 0.000 0.000 0.208 91 K C 2.010 178.347 176.600 -0.438 0.000 1.048 91 K CA 2.137 58.055 56.287 -0.615 0.000 0.928 91 K CB -0.161 31.952 32.500 -0.646 0.000 0.713 91 K HN 0.677 nan 8.250 nan 0.000 0.442 92 K N 1.038 121.244 120.400 -0.323 0.000 2.148 92 K HA -0.153 4.167 4.320 0.000 0.000 0.204 92 K C 1.898 178.360 176.600 -0.231 0.000 1.050 92 K CA 1.668 57.822 56.287 -0.223 0.000 0.942 92 K CB -0.112 32.299 32.500 -0.148 0.000 0.724 92 K HN 0.098 nan 8.250 nan 0.000 0.446 93 E N -0.329 119.711 120.200 -0.268 0.000 2.112 93 E HA -0.065 4.285 4.350 0.000 0.000 0.190 93 E C -0.191 176.019 176.600 -0.650 0.000 0.979 93 E CA 0.700 56.883 56.400 -0.363 0.000 0.814 93 E CB 0.191 29.787 29.700 -0.174 0.000 0.762 93 E HN 0.484 nan 8.360 nan 0.000 0.460 94 Y N -0.048 120.073 120.300 -0.299 0.000 2.495 94 Y HA 0.278 4.828 4.550 0.000 0.000 0.362 94 Y C -1.980 173.781 175.900 -0.232 0.000 0.956 94 Y CA -2.001 55.949 58.100 -0.250 0.000 1.127 94 Y CB 1.427 39.686 38.460 -0.335 0.000 1.173 94 Y HN 0.147 nan 8.280 nan 0.000 0.639 95 P HA -0.132 nan 4.420 nan 0.000 0.230 95 P C 0.482 177.855 177.300 0.121 0.000 1.158 95 P CA 1.282 64.338 63.100 -0.073 0.000 0.769 95 P CB 0.417 32.078 31.700 -0.065 0.000 0.807 96 N N -0.247 118.495 118.700 0.069 0.000 2.353 96 N HA 0.085 4.825 4.740 0.000 0.000 0.185 96 N C 0.618 176.123 175.510 -0.010 0.000 1.098 96 N CA -0.038 53.036 53.050 0.039 0.000 0.872 96 N CB -0.024 38.487 38.487 0.040 0.000 0.970 96 N HN 0.006 nan 8.380 nan 0.000 0.467 97 A N 0.393 123.254 122.820 0.068 0.000 2.281 97 A HA 0.665 4.985 4.320 0.000 0.000 0.329 97 A C -0.893 176.645 177.584 -0.077 0.000 1.122 97 A CA -0.632 51.401 52.037 -0.006 0.000 0.850 97 A CB 0.527 19.606 19.000 0.131 0.000 1.207 97 A HN 0.085 nan 8.150 nan 0.000 0.495 98 F N 0.018 119.870 119.950 -0.164 0.000 2.385 98 F HA 0.584 5.111 4.527 0.000 0.000 0.336 98 F C 0.253 176.071 175.800 0.030 0.000 1.100 98 F CA 0.168 58.093 58.000 -0.125 0.000 1.116 98 F CB 1.209 40.035 39.000 -0.290 0.000 1.166 98 F HN 0.231 nan 8.300 nan 0.000 0.511 99 I N 3.604 124.415 120.570 0.401 0.000 2.582 99 I HA 0.510 4.680 4.170 0.000 0.000 0.292 99 I C -0.758 175.548 176.117 0.315 0.000 1.066 99 I CA -0.908 60.603 61.300 0.351 0.000 1.053 99 I CB 2.276 40.374 38.000 0.164 0.000 1.241 99 I HN 0.606 nan 8.210 nan 0.000 0.421 100 R N 5.739 126.394 120.500 0.258 0.000 2.854 100 R HA 0.816 5.156 4.340 0.000 0.000 0.271 100 R C -1.599 174.592 176.300 -0.182 0.000 0.994 100 R CA -0.897 55.192 56.100 -0.017 0.000 0.945 100 R CB 2.160 32.391 30.300 -0.115 0.000 1.194 100 R HN 0.467 nan 8.270 nan 0.000 0.476 101 I N 3.332 123.604 120.570 -0.495 0.000 2.404 101 I HA 0.427 4.597 4.170 0.000 0.000 0.293 101 I C 0.117 175.933 176.117 -0.502 0.000 0.992 101 I CA -1.092 59.906 61.300 -0.504 0.000 1.149 101 I CB 1.752 39.331 38.000 -0.702 0.000 1.315 101 I HN 0.613 nan 8.210 nan 0.000 0.446 102 I N 2.094 122.462 120.570 -0.337 0.000 2.957 102 I HA 0.961 5.131 4.170 0.000 0.000 0.310 102 I C -0.364 175.542 176.117 -0.352 0.000 1.063 102 I CA -0.741 60.333 61.300 -0.377 0.000 1.033 102 I CB 2.374 40.075 38.000 -0.498 0.000 1.230 102 I HN 0.559 nan 8.210 nan 0.000 0.447 103 G N 3.266 111.843 108.800 -0.373 0.000 2.723 103 G HA2 0.643 4.603 3.960 0.000 0.000 0.295 103 G HA3 0.643 4.603 3.960 0.000 0.000 0.295 103 G C -1.508 173.189 174.900 -0.338 0.000 1.464 103 G CA -0.395 44.578 45.100 -0.211 0.000 1.012 103 G HN 0.450 nan 8.290 nan 0.000 0.522 104 F N 1.346 121.275 119.950 -0.036 0.000 2.385 104 F HA 0.406 4.933 4.527 0.000 0.000 0.336 104 F C 0.364 176.151 175.800 -0.022 0.000 1.100 104 F CA -0.754 57.208 58.000 -0.062 0.000 1.116 104 F CB 2.069 41.078 39.000 0.015 0.000 1.166 104 F HN 0.286 nan 8.300 nan 0.000 0.511 105 D N 0.931 121.394 120.400 0.104 0.000 2.461 105 D HA 0.112 4.752 4.640 0.000 0.000 0.240 105 D C 0.747 177.147 176.300 0.166 0.000 1.094 105 D CA -0.230 53.863 54.000 0.156 0.000 0.868 105 D CB 1.311 42.094 40.800 -0.028 0.000 1.062 105 D HN 0.518 nan 8.370 nan 0.000 0.530 106 S N 3.034 118.849 115.700 0.191 0.000 2.474 106 S HA -0.098 4.372 4.470 0.000 0.000 0.235 106 S C 1.326 175.979 174.600 0.089 0.000 0.997 106 S CA 0.392 58.666 58.200 0.122 0.000 0.949 106 S CB -0.045 63.225 63.200 0.117 0.000 0.766 106 S HN 0.466 nan 8.310 nan 0.000 0.517 107 N N 1.628 120.391 118.700 0.105 0.000 2.250 107 N HA 0.073 4.813 4.740 0.000 0.000 0.181 107 N C 1.766 177.315 175.510 0.065 0.000 1.017 107 N CA 0.909 54.007 53.050 0.080 0.000 0.866 107 N CB -0.044 38.499 38.487 0.093 0.000 0.985 107 N HN 0.531 nan 8.380 nan 0.000 0.429 108 R N 0.694 121.236 120.500 0.070 0.000 2.265 108 R HA 0.121 4.461 4.340 0.000 0.000 0.194 108 R C -0.107 176.217 176.300 0.040 0.000 0.931 108 R CA -0.055 56.074 56.100 0.048 0.000 1.032 108 R CB 0.384 30.707 30.300 0.040 0.000 0.980 108 R HN 0.149 nan 8.270 nan 0.000 0.497 109 E N 0.852 121.085 120.200 0.055 0.000 2.271 109 E HA -0.168 4.182 4.350 0.000 0.000 0.223 109 E C -1.499 175.139 176.600 0.063 0.000 1.223 109 E CA 0.081 56.518 56.400 0.062 0.000 0.704 109 E CB -0.659 29.065 29.700 0.039 0.000 1.194 109 E HN 0.046 nan 8.360 nan 0.000 0.375 110 V N 0.784 120.729 119.914 0.050 0.000 2.971 110 V HA 0.278 4.398 4.120 0.000 0.000 0.309 110 V C -0.045 176.010 176.094 -0.064 0.000 1.130 110 V CA -0.954 61.345 62.300 -0.003 0.000 0.964 110 V CB 2.006 33.797 31.823 -0.053 0.000 1.029 110 V HN 0.192 nan 8.190 nan 0.000 0.427 111 Q N 0.607 120.333 119.800 -0.124 0.000 2.337 111 Q HA 0.247 4.588 4.340 0.000 0.000 0.255 111 Q C 0.113 175.895 176.000 -0.364 0.000 0.997 111 Q CA -0.363 55.267 55.803 -0.288 0.000 0.925 111 Q CB 1.115 29.660 28.738 -0.321 0.000 1.212 111 Q HN 0.877 nan 8.270 nan 0.000 0.436 112 C N 3.816 122.745 119.300 -0.619 0.000 2.697 112 C HA 0.300 4.760 4.460 0.000 0.000 0.267 112 C C 0.690 175.371 174.990 -0.515 0.000 1.278 112 C CA 0.018 58.571 59.018 -0.776 0.000 1.708 112 C CB -0.522 26.177 27.740 -1.735 0.000 1.860 112 C HN 0.660 nan 8.230 nan 0.000 0.589 113 I N -0.457 119.908 120.570 -0.340 0.000 2.827 113 I HA 0.398 4.568 4.170 0.000 0.000 0.298 113 I C -0.716 175.348 176.117 -0.088 0.000 1.235 113 I CA 0.116 61.388 61.300 -0.046 0.000 1.021 113 I CB 2.057 40.153 38.000 0.161 0.000 1.259 113 I HN -0.056 nan 8.210 nan 0.000 0.427 114 S N 5.714 121.434 115.700 0.033 0.000 2.561 114 S HA 0.654 5.124 4.470 0.000 0.000 0.292 114 S C -1.535 173.123 174.600 0.097 0.000 1.107 114 S CA -0.540 57.614 58.200 -0.076 0.000 0.969 114 S CB 0.629 63.727 63.200 -0.170 0.000 1.150 114 S HN 0.543 nan 8.310 nan 0.000 0.451 115 F N 2.540 122.469 119.950 -0.036 0.000 2.654 115 F HA 0.750 5.277 4.527 0.000 0.000 0.308 115 F C -1.118 174.696 175.800 0.024 0.000 1.108 115 F CA -1.365 56.640 58.000 0.008 0.000 0.957 115 F CB 0.584 39.605 39.000 0.034 0.000 1.309 115 F HN 0.391 nan 8.300 nan 0.000 0.446 116 I N 2.881 123.579 120.570 0.214 0.000 2.471 116 I HA 0.528 4.698 4.170 0.000 0.000 0.286 116 I C 0.670 176.910 176.117 0.205 0.000 1.079 116 I CA 0.277 61.659 61.300 0.136 0.000 1.398 116 I CB 1.295 39.344 38.000 0.081 0.000 1.403 116 I HN 0.873 nan 8.210 nan 0.000 0.530 117 A N 6.761 129.660 122.820 0.132 0.000 2.167 117 A HA 0.202 4.522 4.320 0.000 0.000 0.208 117 A C -0.021 177.687 177.584 0.207 0.000 1.198 117 A CA 0.305 52.452 52.037 0.184 0.000 0.863 117 A CB -0.008 19.042 19.000 0.082 0.000 0.904 117 A HN 0.704 nan 8.150 nan 0.000 0.484 118 Y N -0.430 119.887 120.300 0.029 0.000 2.521 118 Y HA 0.551 5.101 4.550 0.000 0.000 0.332 118 Y C -1.523 174.350 175.900 -0.046 0.000 1.121 118 Y CA -0.990 57.100 58.100 -0.017 0.000 1.037 118 Y CB 1.162 39.594 38.460 -0.046 0.000 1.330 118 Y HN -0.045 nan 8.280 nan 0.000 0.452 119 K N 7.239 127.116 120.400 -0.872 0.000 2.378 119 K HA 0.463 4.783 4.320 0.000 0.000 0.252 119 K C -2.848 173.101 176.600 -1.085 0.000 0.931 119 K CA -2.061 53.768 56.287 -0.763 0.000 0.794 119 K CB 2.416 34.694 32.500 -0.371 0.000 1.181 119 K HN 0.393 nan 8.250 nan 0.000 0.425 120 P HA 0.017 nan 4.420 nan 0.000 0.273 120 P C -0.624 176.572 177.300 -0.175 0.000 1.250 120 P CA -0.390 62.440 63.100 -0.450 0.000 0.793 120 P CB 0.487 31.944 31.700 -0.404 0.000 1.011 121 A N 0.433 123.217 122.820 -0.061 0.000 2.584 121 A HA 0.330 4.650 4.320 0.000 0.000 0.239 121 A C 1.454 179.053 177.584 0.025 0.000 1.043 121 A CA 0.975 53.004 52.037 -0.013 0.000 0.756 121 A CB -1.775 17.222 19.000 -0.006 0.000 0.963 121 A HN 0.966 nan 8.150 nan 0.000 0.511 122 G N 0.547 109.308 108.800 -0.065 0.000 2.141 122 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 122 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 122 G C -0.146 174.470 174.900 -0.472 0.000 0.982 122 G CA 0.685 45.647 45.100 -0.231 0.000 0.662 122 G HN 0.979 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 123 Y CB 0.000 38.532 38.460 0.120 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758