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 1aus_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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 Q N 2.796 122.632 119.800 0.059 0.000 2.309 2 Q HA 0.694 5.035 4.340 0.002 0.000 0.264 2 Q C -1.000 175.063 176.000 0.107 0.000 1.008 2 Q CA -1.084 54.765 55.803 0.076 0.000 0.853 2 Q CB 3.199 31.991 28.738 0.090 0.000 1.314 2 Q HN 0.536 nan 8.270 nan 0.000 0.448 3 V N 2.042 122.013 119.914 0.096 0.000 2.461 3 V HA 0.115 4.236 4.120 0.002 0.000 0.275 3 V C -0.281 175.919 176.094 0.176 0.000 1.047 3 V CA -0.662 61.709 62.300 0.119 0.000 0.955 3 V CB 0.556 32.418 31.823 0.066 0.000 0.988 3 V HN 0.728 nan 8.190 nan 0.000 0.471 4 W N 7.170 128.477 121.300 0.011 0.000 2.381 4 W HA 0.202 4.863 4.660 0.002 0.000 0.321 4 W C -2.152 174.372 176.519 0.008 0.000 1.407 4 W CA -1.533 55.822 57.345 0.017 0.000 1.274 4 W CB 0.919 30.395 29.460 0.028 0.000 1.310 4 W HN 0.473 nan 8.180 nan 0.000 0.551 5 P HA -0.088 nan 4.420 nan 0.000 0.269 5 P C 0.315 177.439 177.300 -0.294 0.000 1.211 5 P CA 0.351 63.225 63.100 -0.376 0.000 0.781 5 P CB 0.869 32.274 31.700 -0.491 0.000 0.877 6 I N 0.300 120.774 120.570 -0.160 0.000 3.718 6 I HA 0.116 4.287 4.170 0.002 0.000 0.297 6 I C 0.562 176.619 176.117 -0.100 0.000 1.220 6 I CA 0.544 61.791 61.300 -0.089 0.000 1.381 6 I CB 0.020 37.992 38.000 -0.046 0.000 1.238 6 I HN 0.173 nan 8.210 nan 0.000 0.448 7 L N 1.284 122.439 121.223 -0.114 0.000 2.312 7 L HA 0.282 4.623 4.340 0.002 0.000 0.281 7 L C 0.470 177.273 176.870 -0.111 0.000 1.070 7 L CA -0.385 54.396 54.840 -0.099 0.000 0.805 7 L CB 0.350 42.358 42.059 -0.085 0.000 1.174 7 L HN 0.221 nan 8.230 nan 0.000 0.434 8 N N 2.906 121.555 118.700 -0.084 0.000 2.716 8 N HA -0.189 4.552 4.740 0.002 0.000 0.250 8 N C -0.299 175.171 175.510 -0.067 0.000 1.033 8 N CA 0.480 53.493 53.050 -0.062 0.000 0.727 8 N CB -0.224 38.215 38.487 -0.080 0.000 0.950 8 N HN 0.499 nan 8.380 nan 0.000 0.541 9 L N 0.022 121.190 121.223 -0.092 0.000 3.154 9 L HA 0.152 4.493 4.340 0.002 0.000 0.266 9 L C 0.407 177.223 176.870 -0.091 0.000 1.300 9 L CA -0.163 54.607 54.840 -0.117 0.000 1.028 9 L CB 0.238 42.167 42.059 -0.217 0.000 1.412 9 L HN -0.054 nan 8.230 nan 0.000 0.564 10 K N 1.406 121.760 120.400 -0.076 0.000 2.382 10 K HA 0.199 4.520 4.320 0.002 0.000 0.275 10 K C 0.085 176.457 176.600 -0.379 0.000 1.009 10 K CA -0.061 56.112 56.287 -0.191 0.000 0.970 10 K CB 1.243 33.657 32.500 -0.144 0.000 0.934 10 K HN -0.002 nan 8.250 nan 0.000 0.479 11 K N 1.680 121.774 120.400 -0.509 0.000 2.306 11 K HA 0.353 4.674 4.320 0.002 0.000 0.236 11 K C -0.206 175.906 176.600 -0.813 0.000 1.013 11 K CA -0.695 55.270 56.287 -0.537 0.000 0.857 11 K CB 0.949 33.331 32.500 -0.196 0.000 1.214 11 K HN 0.454 nan 8.250 nan 0.000 0.449 12 Y N 0.777 121.116 120.300 0.066 0.000 2.629 12 Y HA 0.167 4.718 4.550 0.002 0.000 0.282 12 Y C 0.138 176.058 175.900 0.034 0.000 0.994 12 Y CA -0.524 57.603 58.100 0.045 0.000 1.126 12 Y CB 0.366 38.871 38.460 0.075 0.000 1.187 12 Y HN 0.541 nan 8.280 nan 0.000 0.600 13 E N -1.194 119.075 120.200 0.116 0.000 3.559 13 E HA -0.195 4.156 4.350 0.002 0.000 0.224 13 E C -0.238 176.455 176.600 0.154 0.000 1.431 13 E CA 1.063 57.522 56.400 0.098 0.000 2.164 13 E CB -1.015 28.690 29.700 0.008 0.000 2.098 13 E HN 0.342 nan 8.360 nan 0.000 0.506 14 T N 2.108 116.727 114.554 0.108 0.000 2.765 14 T HA 0.165 4.517 4.350 0.002 0.000 0.275 14 T C 1.463 176.264 174.700 0.169 0.000 1.007 14 T CA 1.329 63.499 62.100 0.118 0.000 1.175 14 T CB -0.360 68.558 68.868 0.083 0.000 0.993 14 T HN 0.446 nan 8.240 nan 0.000 0.510 15 L N 1.255 122.563 121.223 0.141 0.000 5.044 15 L HA -0.261 4.080 4.340 0.002 0.000 0.412 15 L C 1.958 178.947 176.870 0.199 0.000 0.971 15 L CA 0.966 55.886 54.840 0.132 0.000 1.411 15 L CB -2.339 39.756 42.059 0.060 0.000 1.884 15 L HN 0.810 nan 8.230 nan 0.000 0.631 16 S N -1.694 114.160 115.700 0.258 0.000 2.607 16 S HA 0.018 4.489 4.470 0.002 0.000 0.224 16 S C 1.123 175.813 174.600 0.149 0.000 0.969 16 S CA 0.631 58.977 58.200 0.242 0.000 0.927 16 S CB -0.211 63.166 63.200 0.295 0.000 0.772 16 S HN 0.562 nan 8.310 nan 0.000 0.533 17 Y N 1.207 121.581 120.300 0.123 0.000 2.457 17 Y HA 0.512 5.063 4.550 0.002 0.000 0.263 17 Y C 0.705 176.669 175.900 0.108 0.000 1.164 17 Y CA -0.567 57.608 58.100 0.125 0.000 1.274 17 Y CB 0.130 38.635 38.460 0.076 0.000 1.097 17 Y HN 0.225 nan 8.280 nan 0.000 0.523 18 L N 0.318 121.660 121.223 0.199 0.000 2.358 18 L HA 0.430 4.772 4.340 0.002 0.000 0.268 18 L C -2.056 174.880 176.870 0.110 0.000 1.032 18 L CA -2.249 52.670 54.840 0.133 0.000 0.805 18 L CB 0.575 42.689 42.059 0.091 0.000 1.253 18 L HN -0.151 nan 8.230 nan 0.000 0.452 19 P HA 0.144 nan 4.420 nan 0.000 0.269 19 P C -2.467 174.878 177.300 0.074 0.000 1.215 19 P CA -0.796 62.349 63.100 0.074 0.000 0.780 19 P CB -0.260 31.476 31.700 0.059 0.000 0.898 20 P HA -0.018 nan 4.420 nan 0.000 0.264 20 P C -0.439 176.906 177.300 0.075 0.000 1.179 20 P CA 0.526 63.674 63.100 0.080 0.000 0.763 20 P CB 0.230 31.970 31.700 0.066 0.000 0.806 21 L N 2.233 123.510 121.223 0.090 0.000 2.380 21 L HA 0.201 4.542 4.340 0.002 0.000 0.273 21 L C 1.473 178.389 176.870 0.075 0.000 1.138 21 L CA -0.352 54.534 54.840 0.077 0.000 0.832 21 L CB 0.397 42.511 42.059 0.091 0.000 1.124 21 L HN 0.478 nan 8.230 nan 0.000 0.454 22 T N -1.480 113.107 114.554 0.055 0.000 2.754 22 T HA 0.066 4.417 4.350 0.002 0.000 0.286 22 T C 1.211 175.944 174.700 0.056 0.000 0.997 22 T CA -0.446 61.685 62.100 0.050 0.000 0.982 22 T CB 1.039 69.928 68.868 0.036 0.000 1.027 22 T HN 0.612 nan 8.240 nan 0.000 0.529 23 T N 0.766 115.349 114.554 0.049 0.000 2.759 23 T HA -0.104 4.247 4.350 0.002 0.000 0.269 23 T C 1.456 176.184 174.700 0.046 0.000 1.042 23 T CA 1.612 63.741 62.100 0.049 0.000 1.140 23 T CB -0.528 68.361 68.868 0.035 0.000 0.864 23 T HN 0.647 nan 8.240 nan 0.000 0.455 24 D N 1.134 121.555 120.400 0.035 0.000 2.123 24 D HA -0.043 4.598 4.640 0.002 0.000 0.200 24 D C 2.397 178.713 176.300 0.027 0.000 0.976 24 D CA 0.936 54.954 54.000 0.029 0.000 0.831 24 D CB -0.267 40.545 40.800 0.021 0.000 0.974 24 D HN 0.485 nan 8.370 nan 0.000 0.469 25 Q N -0.149 119.666 119.800 0.024 0.000 2.119 25 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 25 Q C 2.043 178.052 176.000 0.015 0.000 0.972 25 Q CA 0.421 56.229 55.803 0.007 0.000 0.847 25 Q CB 0.057 28.796 28.738 0.003 0.000 0.903 25 Q HN 0.160 nan 8.270 nan 0.000 0.433 26 L N 0.745 122.004 121.223 0.061 0.000 1.989 26 L HA -0.164 4.177 4.340 0.002 0.000 0.211 26 L C 2.353 179.292 176.870 0.115 0.000 1.071 26 L CA 2.104 57.019 54.840 0.124 0.000 0.749 26 L CB -1.524 40.623 42.059 0.146 0.000 0.890 26 L HN 0.181 nan 8.230 nan 0.000 0.431 27 A N -0.552 122.317 122.820 0.081 0.000 1.940 27 A HA -0.215 4.106 4.320 0.002 0.000 0.219 27 A C 2.252 179.875 177.584 0.065 0.000 1.176 27 A CA 1.384 53.465 52.037 0.073 0.000 0.631 27 A CB -0.370 18.660 19.000 0.051 0.000 0.814 27 A HN 0.396 nan 8.150 nan 0.000 0.446 28 R N -0.615 119.909 120.500 0.040 0.000 2.090 28 R HA -0.064 4.277 4.340 0.002 0.000 0.228 28 R C 2.010 178.332 176.300 0.036 0.000 1.110 28 R CA 1.106 57.222 56.100 0.027 0.000 0.973 28 R CB -0.645 29.653 30.300 -0.004 0.000 0.869 28 R HN 0.569 nan 8.270 nan 0.000 0.440 29 Q N 0.624 120.426 119.800 0.003 0.000 2.079 29 Q HA -0.033 4.308 4.340 0.002 0.000 0.200 29 Q C 2.305 178.409 176.000 0.173 0.000 0.974 29 Q CA 0.998 56.785 55.803 -0.027 0.000 0.840 29 Q CB -0.413 28.120 28.738 -0.341 0.000 0.898 29 Q HN 0.135 nan 8.270 nan 0.000 0.430 30 V N 1.722 121.758 119.914 0.203 0.000 2.515 30 V HA -0.190 3.931 4.120 0.002 0.000 0.250 30 V C 1.945 178.130 176.094 0.153 0.000 1.058 30 V CA 1.638 64.071 62.300 0.222 0.000 1.064 30 V CB -0.357 31.580 31.823 0.189 0.000 0.675 30 V HN 0.305 nan 8.190 nan 0.000 0.461 31 D N -1.207 119.264 120.400 0.118 0.000 2.224 31 D HA -0.175 4.466 4.640 0.002 0.000 0.205 31 D C 1.919 178.263 176.300 0.073 0.000 0.965 31 D CA 0.952 54.997 54.000 0.076 0.000 0.852 31 D CB 0.131 40.965 40.800 0.056 0.000 0.947 31 D HN 0.569 nan 8.370 nan 0.000 0.494 32 Y N 1.260 121.546 120.300 -0.024 0.000 2.145 32 Y HA -0.226 4.325 4.550 0.002 0.000 0.286 32 Y C 2.021 177.838 175.900 -0.138 0.000 1.145 32 Y CA 1.165 59.221 58.100 -0.072 0.000 1.148 32 Y CB -0.501 37.942 38.460 -0.028 0.000 0.981 32 Y HN -0.119 nan 8.280 nan 0.000 0.507 33 L N 0.045 121.245 121.223 -0.039 0.000 1.989 33 L HA -0.262 4.079 4.340 0.002 0.000 0.211 33 L C 2.540 179.287 176.870 -0.206 0.000 1.071 33 L CA 1.784 56.587 54.840 -0.062 0.000 0.749 33 L CB -1.242 40.962 42.059 0.243 0.000 0.890 33 L HN 0.296 nan 8.230 nan 0.000 0.431 34 L N -0.732 120.444 121.223 -0.078 0.000 2.012 34 L HA -0.250 4.091 4.340 0.002 0.000 0.210 34 L C 2.203 178.970 176.870 -0.171 0.000 1.073 34 L CA 1.276 56.071 54.840 -0.076 0.000 0.748 34 L CB -0.802 41.249 42.059 -0.013 0.000 0.891 34 L HN 0.365 nan 8.230 nan 0.000 0.431 35 N N 0.161 118.742 118.700 -0.199 0.000 2.364 35 N HA -0.153 4.588 4.740 0.002 0.000 0.183 35 N C 1.311 176.595 175.510 -0.376 0.000 1.022 35 N CA 0.934 53.852 53.050 -0.220 0.000 0.883 35 N CB -0.397 37.998 38.487 -0.153 0.000 0.965 35 N HN 0.411 nan 8.380 nan 0.000 0.438 36 N N 0.764 119.061 118.700 -0.672 0.000 2.280 36 N HA 0.017 4.758 4.740 0.002 0.000 0.192 36 N C -0.274 174.783 175.510 -0.755 0.000 1.109 36 N CA 0.164 52.622 53.050 -0.987 0.000 0.855 36 N CB 0.468 37.645 38.487 -2.184 0.000 0.974 36 N HN -0.030 nan 8.380 nan 0.000 0.482 37 K N -0.422 119.724 120.400 -0.423 0.000 3.291 37 K HA -0.128 4.193 4.320 0.002 0.000 0.290 37 K C -0.950 175.685 176.600 0.058 0.000 1.235 37 K CA 0.472 56.680 56.287 -0.131 0.000 0.848 37 K CB -1.970 30.497 32.500 -0.054 0.000 1.295 37 K HN 0.247 nan 8.250 nan 0.000 0.497 38 W N 0.513 121.806 121.300 -0.012 0.000 2.381 38 W HA 0.453 5.114 4.660 0.002 0.000 0.329 38 W C 0.760 177.304 176.519 0.041 0.000 1.157 38 W CA -1.153 56.201 57.345 0.016 0.000 1.240 38 W CB 0.641 30.083 29.460 -0.031 0.000 1.199 38 W HN -0.240 nan 8.180 nan 0.000 0.579 39 V N 4.975 125.073 119.914 0.308 0.000 2.406 39 V HA 0.205 4.326 4.120 0.002 0.000 0.272 39 V C -1.915 174.264 176.094 0.141 0.000 1.043 39 V CA -1.896 60.507 62.300 0.171 0.000 0.915 39 V CB 0.852 32.723 31.823 0.081 0.000 0.988 39 V HN 0.220 nan 8.190 nan 0.000 0.466 40 P HA 0.447 nan 4.420 nan 0.000 0.277 40 P C -0.716 176.618 177.300 0.056 0.000 1.240 40 P CA -0.348 62.795 63.100 0.072 0.000 0.798 40 P CB 0.948 32.699 31.700 0.084 0.000 0.979 41 C N 2.951 122.281 119.300 0.050 0.000 3.171 41 C HA 0.628 5.089 4.460 0.002 0.000 0.336 41 C C -1.800 173.245 174.990 0.091 0.000 1.198 41 C CA -0.414 58.670 59.018 0.110 0.000 1.319 41 C CB 0.444 28.324 27.740 0.233 0.000 1.682 41 C HN 0.359 nan 8.230 nan 0.000 0.497 42 L N 3.548 124.883 121.223 0.186 0.000 2.334 42 L HA 0.716 5.058 4.340 0.002 0.000 0.273 42 L C 0.069 177.125 176.870 0.310 0.000 1.013 42 L CA 0.217 55.175 54.840 0.196 0.000 0.816 42 L CB 1.521 43.698 42.059 0.196 0.000 1.278 42 L HN 0.660 nan 8.230 nan 0.000 0.431 43 E N 1.717 122.095 120.200 0.296 0.000 2.317 43 E HA 0.654 5.005 4.350 0.002 0.000 0.270 43 E C -1.629 175.279 176.600 0.514 0.000 0.885 43 E CA -0.615 56.002 56.400 0.362 0.000 0.760 43 E CB 2.791 32.662 29.700 0.286 0.000 1.227 43 E HN 0.377 nan 8.360 nan 0.000 0.434 44 F N -0.252 119.864 119.950 0.278 0.000 2.613 44 F HA 0.752 5.280 4.527 0.002 0.000 0.310 44 F C -0.989 174.716 175.800 -0.157 0.000 1.085 44 F CA -1.100 56.951 58.000 0.084 0.000 0.945 44 F CB 1.674 40.640 39.000 -0.057 0.000 1.298 44 F HN 0.211 nan 8.300 nan 0.000 0.455 45 E N 0.447 120.403 120.200 -0.408 0.000 2.274 45 E HA 0.362 4.713 4.350 0.002 0.000 0.269 45 E C -0.200 176.244 176.600 -0.259 0.000 0.891 45 E CA -0.205 55.803 56.400 -0.655 0.000 0.784 45 E CB 1.901 30.642 29.700 -1.598 0.000 1.225 45 E HN 0.775 nan 8.360 nan 0.000 0.412 46 T N 0.743 115.207 114.554 -0.151 0.000 3.010 46 T HA 0.119 4.470 4.350 0.002 0.000 0.252 46 T C 0.797 175.448 174.700 -0.082 0.000 1.047 46 T CA 0.505 62.576 62.100 -0.048 0.000 1.140 46 T CB -0.033 68.861 68.868 0.044 0.000 0.885 46 T HN 0.284 nan 8.240 nan 0.000 0.464 47 D N 1.852 122.152 120.400 -0.168 0.000 2.063 47 D HA 0.170 4.811 4.640 0.002 0.000 0.289 47 D C 0.060 176.205 176.300 -0.260 0.000 1.111 47 D CA 0.090 53.909 54.000 -0.302 0.000 1.023 47 D CB -0.148 40.349 40.800 -0.505 0.000 1.152 47 D HN 0.565 nan 8.370 nan 0.000 0.465 48 H N -1.699 117.246 119.070 -0.207 0.000 2.646 48 H HA 0.530 5.087 4.556 0.002 0.000 0.325 48 H C 0.723 175.731 175.328 -0.534 0.000 1.075 48 H CA -0.938 54.886 56.048 -0.374 0.000 1.421 48 H CB 0.517 29.817 29.762 -0.769 0.000 1.461 48 H HN 0.283 nan 8.280 nan 0.000 0.525 49 G N 2.878 111.423 108.800 -0.425 0.000 3.591 49 G HA2 0.308 4.269 3.960 0.002 0.000 0.282 49 G HA3 0.308 4.269 3.960 0.002 0.000 0.282 49 G C -0.667 174.267 174.900 0.057 0.000 1.238 49 G CA -0.417 44.435 45.100 -0.413 0.000 0.993 49 G HN 0.568 nan 8.290 nan 0.000 0.542 50 F N -2.232 117.807 119.950 0.148 0.000 2.620 50 F HA 0.768 5.295 4.527 0.002 0.000 0.320 50 F C -0.365 175.533 175.800 0.162 0.000 1.069 50 F CA -2.160 55.897 58.000 0.094 0.000 0.953 50 F CB 0.944 39.938 39.000 -0.009 0.000 1.322 50 F HN -0.196 nan 8.300 nan 0.000 0.479 51 V N 2.434 122.509 119.914 0.267 0.000 2.715 51 V HA 0.273 4.394 4.120 0.002 0.000 0.299 51 V C -0.514 175.777 176.094 0.327 0.000 1.054 51 V CA 0.198 62.572 62.300 0.123 0.000 1.077 51 V CB 0.383 32.168 31.823 -0.062 0.000 0.972 51 V HN 0.880 nan 8.190 nan 0.000 0.484 52 Y N 2.494 122.857 120.300 0.106 0.000 2.744 52 Y HA 0.789 5.340 4.550 0.002 0.000 0.330 52 Y C -0.669 175.314 175.900 0.138 0.000 1.263 52 Y CA -1.860 56.319 58.100 0.132 0.000 1.065 52 Y CB 1.532 40.020 38.460 0.048 0.000 1.306 52 Y HN 0.329 nan 8.280 nan 0.000 0.459 53 R N 1.148 121.777 120.500 0.215 0.000 2.467 53 R HA 0.258 4.599 4.340 0.002 0.000 0.299 53 R C -0.128 176.265 176.300 0.154 0.000 1.120 53 R CA -0.266 55.910 56.100 0.127 0.000 0.940 53 R CB 1.426 31.800 30.300 0.124 0.000 1.161 53 R HN 0.992 nan 8.270 nan 0.000 0.506 54 E N 0.988 121.241 120.200 0.089 0.000 2.228 54 E HA 0.006 4.357 4.350 0.002 0.000 0.197 54 E C 0.401 176.888 176.600 -0.188 0.000 0.909 54 E CA 0.416 56.778 56.400 -0.063 0.000 0.911 54 E CB 0.352 29.953 29.700 -0.165 0.000 0.887 54 E HN 0.698 nan 8.360 nan 0.000 0.481 55 H N -1.186 118.000 119.070 0.193 0.000 2.544 55 H HA 0.273 4.830 4.556 0.002 0.000 0.269 55 H C 0.301 175.626 175.328 -0.005 0.000 0.970 55 H CA 0.789 56.901 56.048 0.107 0.000 1.219 55 H CB 0.488 30.336 29.762 0.144 0.000 1.421 55 H HN 0.041 nan 8.280 nan 0.000 0.555 56 H N -0.928 118.031 119.070 -0.184 0.000 3.037 56 H HA 0.191 4.748 4.556 0.002 0.000 0.336 56 H C -0.555 174.652 175.328 -0.202 0.000 1.323 56 H CA -0.546 55.259 56.048 -0.405 0.000 1.159 56 H CB 1.454 30.598 29.762 -1.031 0.000 1.882 56 H HN 0.119 nan 8.280 nan 0.000 0.535 57 N N 0.731 119.081 118.700 -0.583 0.000 2.143 57 N HA 0.010 4.751 4.740 0.002 0.000 0.222 57 N C -0.106 175.237 175.510 -0.278 0.000 1.264 57 N CA 0.084 52.945 53.050 -0.315 0.000 0.897 57 N CB 1.207 39.542 38.487 -0.254 0.000 1.092 57 N HN 0.463 nan 8.380 nan 0.000 0.516 58 S N 1.558 117.071 115.700 -0.313 0.000 2.589 58 S HA 0.328 4.799 4.470 0.002 0.000 0.265 58 S C -2.623 171.948 174.600 -0.049 0.000 1.342 58 S CA -0.938 57.201 58.200 -0.102 0.000 1.005 58 S CB 0.306 63.539 63.200 0.054 0.000 0.909 58 S HN -0.076 nan 8.310 nan 0.000 0.555 59 P HA 0.246 nan 4.420 nan 0.000 0.262 59 P C 1.045 178.332 177.300 -0.022 0.000 1.182 59 P CA 1.349 64.428 63.100 -0.034 0.000 0.761 59 P CB -0.058 31.642 31.700 -0.000 0.000 0.795 60 G N 1.650 110.409 108.800 -0.069 0.000 2.179 60 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 60 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 60 G C -0.234 174.619 174.900 -0.079 0.000 0.977 60 G CA -0.182 44.922 45.100 0.008 0.000 0.641 60 G HN 0.579 nan 8.290 nan 0.000 0.533 61 Y N 0.789 120.879 120.300 -0.350 0.000 2.326 61 Y HA 0.674 5.225 4.550 0.002 0.000 0.337 61 Y C -0.370 175.183 175.900 -0.578 0.000 1.023 61 Y CA -1.190 56.749 58.100 -0.267 0.000 1.143 61 Y CB 0.708 39.126 38.460 -0.070 0.000 1.183 61 Y HN 0.156 nan 8.280 nan 0.000 0.485 62 Y N 3.236 123.176 120.300 -0.599 0.000 2.534 62 Y HA 0.322 4.873 4.550 0.002 0.000 0.345 62 Y C -0.569 174.938 175.900 -0.655 0.000 1.031 62 Y CA -1.353 56.500 58.100 -0.411 0.000 1.022 62 Y CB 1.574 39.877 38.460 -0.262 0.000 1.292 62 Y HN 0.515 nan 8.280 nan 0.000 0.459 63 D N 0.193 120.359 120.400 -0.390 0.000 2.277 63 D HA 0.465 5.106 4.640 0.002 0.000 0.250 63 D C 0.866 176.759 176.300 -0.678 0.000 1.032 63 D CA 0.823 54.491 54.000 -0.553 0.000 0.947 63 D CB 1.810 42.163 40.800 -0.745 0.000 1.159 63 D HN 0.865 nan 8.370 nan 0.000 0.460 64 G N 0.886 109.453 108.800 -0.388 0.000 2.176 64 G HA2 -0.322 3.639 3.960 0.002 0.000 0.253 64 G HA3 -0.322 3.639 3.960 0.002 0.000 0.253 64 G C 1.104 176.025 174.900 0.034 0.000 0.979 64 G CA 0.283 45.338 45.100 -0.075 0.000 0.641 64 G HN 0.493 nan 8.290 nan 0.000 0.530 65 R N -1.221 119.206 120.500 -0.122 0.000 2.080 65 R HA 0.164 4.505 4.340 0.002 0.000 0.222 65 R C 0.522 176.696 176.300 -0.210 0.000 1.107 65 R CA 0.709 56.665 56.100 -0.240 0.000 0.980 65 R CB 0.009 30.080 30.300 -0.380 0.000 0.879 65 R HN 0.385 nan 8.270 nan 0.000 0.439 66 Y N -0.188 120.113 120.300 0.002 0.000 2.335 66 Y HA 0.005 4.556 4.550 0.002 0.000 0.331 66 Y C 0.350 176.414 175.900 0.274 0.000 1.094 66 Y CA -0.530 57.602 58.100 0.053 0.000 1.253 66 Y CB 0.376 38.859 38.460 0.038 0.000 1.203 66 Y HN -0.020 nan 8.280 nan 0.000 0.508 67 W N 0.162 121.515 121.300 0.088 0.000 3.139 67 W HA 0.516 5.178 4.660 0.002 0.000 0.399 67 W C -0.132 176.313 176.519 -0.124 0.000 1.484 67 W CA -1.196 56.121 57.345 -0.046 0.000 1.287 67 W CB 0.265 29.685 29.460 -0.068 0.000 1.948 67 W HN 0.236 nan 8.180 nan 0.000 0.668 68 T N 1.068 115.546 114.554 -0.127 0.000 2.797 68 T HA 0.479 4.830 4.350 0.002 0.000 0.279 68 T C -0.277 174.291 174.700 -0.220 0.000 0.991 68 T CA -0.670 61.257 62.100 -0.289 0.000 0.979 68 T CB 0.402 69.002 68.868 -0.447 0.000 0.943 68 T HN 0.318 nan 8.240 nan 0.000 0.444 69 M N 5.291 124.898 119.600 0.012 0.000 2.269 69 M HA 0.150 4.631 4.480 0.002 0.000 0.350 69 M C -0.232 176.270 176.300 0.336 0.000 1.429 69 M CA -0.286 55.116 55.300 0.170 0.000 1.063 69 M CB 0.305 32.975 32.600 0.117 0.000 1.841 69 M HN 0.701 nan 8.290 nan 0.000 0.455 70 W N 8.655 130.138 121.300 0.305 0.000 2.416 70 W HA 0.192 4.853 4.660 0.002 0.000 0.318 70 W C -0.074 176.549 176.519 0.173 0.000 1.150 70 W CA -0.275 57.261 57.345 0.318 0.000 1.392 70 W CB 0.344 29.958 29.460 0.256 0.000 1.311 70 W HN 0.867 nan 8.180 nan 0.000 0.436 71 K N 1.744 121.942 120.400 -0.337 0.000 1.979 71 K HA -0.300 4.021 4.320 0.002 0.000 0.143 71 K C -0.389 176.186 176.600 -0.043 0.000 1.185 71 K CA 1.545 57.681 56.287 -0.252 0.000 0.336 71 K CB -1.407 30.906 32.500 -0.312 0.000 0.680 71 K HN 0.515 nan 8.250 nan 0.000 0.783 72 L N 0.621 121.848 121.223 0.007 0.000 2.359 72 L HA 0.501 4.842 4.340 0.002 0.000 0.256 72 L C -2.505 174.362 176.870 -0.005 0.000 1.026 72 L CA -2.271 52.589 54.840 0.032 0.000 0.828 72 L CB 1.940 44.040 42.059 0.068 0.000 1.406 72 L HN 0.299 nan 8.230 nan 0.000 0.413 73 P HA 0.131 nan 4.420 nan 0.000 0.267 73 P C -0.666 176.368 177.300 -0.443 0.000 1.200 73 P CA 0.175 63.086 63.100 -0.314 0.000 0.772 73 P CB 0.347 31.654 31.700 -0.656 0.000 0.855 74 M N 2.657 122.112 119.600 -0.243 0.000 3.586 74 M HA 0.213 4.694 4.480 0.002 0.000 0.225 74 M C -0.462 175.792 176.300 -0.076 0.000 1.428 74 M CA -0.172 55.071 55.300 -0.094 0.000 1.613 74 M CB -0.886 31.724 32.600 0.016 0.000 1.063 74 M HN 0.177 nan 8.290 nan 0.000 0.593 75 F N 0.873 120.875 119.950 0.086 0.000 2.602 75 F HA 0.258 4.786 4.527 0.002 0.000 0.367 75 F C 1.682 177.518 175.800 0.060 0.000 1.126 75 F CA 0.962 59.005 58.000 0.072 0.000 1.321 75 F CB 0.003 39.032 39.000 0.048 0.000 1.094 75 F HN 0.774 nan 8.300 nan 0.000 0.594 76 G N 1.030 109.971 108.800 0.236 0.000 2.179 76 G HA2 -0.332 3.630 3.960 0.002 0.000 0.257 76 G HA3 -0.332 3.630 3.960 0.002 0.000 0.257 76 G C 0.107 175.070 174.900 0.105 0.000 1.010 76 G CA -0.124 45.062 45.100 0.144 0.000 0.736 76 G HN 0.991 nan 8.290 nan 0.000 0.513 77 C N 1.229 120.588 119.300 0.098 0.000 2.585 77 C HA 0.689 5.150 4.460 0.002 0.000 0.406 77 C C 1.948 176.974 174.990 0.061 0.000 1.312 77 C CA 0.992 60.055 59.018 0.075 0.000 1.924 77 C CB 0.291 28.072 27.740 0.069 0.000 2.578 77 C HN 0.823 nan 8.230 nan 0.000 0.580 78 T N 0.073 114.658 114.554 0.051 0.000 2.975 78 T HA 0.215 4.567 4.350 0.002 0.000 0.261 78 T C -0.332 174.390 174.700 0.036 0.000 0.984 78 T CA 0.065 62.188 62.100 0.039 0.000 0.911 78 T CB -0.060 68.828 68.868 0.034 0.000 1.127 78 T HN 0.731 nan 8.240 nan 0.000 0.514 79 D N 1.234 121.659 120.400 0.042 0.000 2.629 79 D HA 0.458 5.099 4.640 0.002 0.000 0.250 79 D C -2.265 174.064 176.300 0.048 0.000 1.126 79 D CA -2.484 51.540 54.000 0.040 0.000 0.852 79 D CB 2.459 43.280 40.800 0.035 0.000 1.335 79 D HN -0.255 nan 8.370 nan 0.000 0.518 80 P HA -0.049 nan 4.420 nan 0.000 0.219 80 P C 0.890 178.222 177.300 0.054 0.000 1.146 80 P CA 1.112 64.248 63.100 0.060 0.000 0.808 80 P CB 0.213 31.950 31.700 0.061 0.000 0.779 81 A N -0.395 122.451 122.820 0.044 0.000 2.019 81 A HA -0.246 4.075 4.320 0.002 0.000 0.219 81 A C 2.137 179.744 177.584 0.039 0.000 1.164 81 A CA 1.415 53.474 52.037 0.037 0.000 0.644 81 A CB -1.014 18.005 19.000 0.030 0.000 0.805 81 A HN 0.241 nan 8.150 nan 0.000 0.449 82 Q N -0.546 119.282 119.800 0.047 0.000 2.046 82 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 82 Q C 2.121 178.157 176.000 0.059 0.000 0.975 82 Q CA 1.598 57.434 55.803 0.054 0.000 0.836 82 Q CB -0.389 28.384 28.738 0.059 0.000 0.896 82 Q HN 0.484 nan 8.270 nan 0.000 0.428 83 V N 1.531 121.482 119.914 0.062 0.000 2.261 83 V HA -0.251 3.870 4.120 0.002 0.000 0.246 83 V C 2.221 178.338 176.094 0.039 0.000 1.047 83 V CA 1.631 63.969 62.300 0.063 0.000 1.015 83 V CB -0.636 31.232 31.823 0.076 0.000 0.642 83 V HN 0.345 nan 8.190 nan 0.000 0.446 84 L N 0.283 121.528 121.223 0.037 0.000 2.191 84 L HA -0.152 4.189 4.340 0.002 0.000 0.212 84 L C 2.363 179.226 176.870 -0.011 0.000 1.103 84 L CA 1.226 56.076 54.840 0.015 0.000 0.769 84 L CB -0.880 41.195 42.059 0.028 0.000 0.908 84 L HN 0.372 nan 8.230 nan 0.000 0.438 85 N N -0.032 118.671 118.700 0.006 0.000 2.188 85 N HA -0.147 4.594 4.740 0.002 0.000 0.184 85 N C 1.841 177.341 175.510 -0.016 0.000 1.018 85 N CA 0.978 54.027 53.050 -0.001 0.000 0.858 85 N CB -0.096 38.405 38.487 0.023 0.000 0.989 85 N HN 0.296 nan 8.380 nan 0.000 0.426 86 E N 0.602 120.807 120.200 0.008 0.000 2.106 86 E HA -0.097 4.254 4.350 0.002 0.000 0.192 86 E C 1.979 178.435 176.600 -0.241 0.000 0.984 86 E CA 0.218 56.620 56.400 0.002 0.000 0.806 86 E CB -0.400 29.383 29.700 0.138 0.000 0.750 86 E HN 0.220 nan 8.360 nan 0.000 0.458 87 L N 1.736 122.846 121.223 -0.188 0.000 2.012 87 L HA -0.195 4.146 4.340 0.002 0.000 0.210 87 L C 2.107 178.784 176.870 -0.321 0.000 1.073 87 L CA 1.903 56.589 54.840 -0.257 0.000 0.748 87 L CB -0.481 41.501 42.059 -0.128 0.000 0.891 87 L HN -0.084 nan 8.230 nan 0.000 0.431 88 E N -0.136 119.933 120.200 -0.218 0.000 2.077 88 E HA -0.268 4.083 4.350 0.002 0.000 0.193 88 E C 2.151 178.598 176.600 -0.254 0.000 0.989 88 E CA 1.488 57.761 56.400 -0.211 0.000 0.800 88 E CB -0.150 29.479 29.700 -0.119 0.000 0.746 88 E HN 0.677 nan 8.360 nan 0.000 0.452 89 E N -0.621 119.443 120.200 -0.227 0.000 2.051 89 E HA -0.198 4.154 4.350 0.002 0.000 0.192 89 E C 2.157 178.477 176.600 -0.467 0.000 0.991 89 E CA 1.521 57.806 56.400 -0.192 0.000 0.799 89 E CB -0.529 29.173 29.700 0.003 0.000 0.748 89 E HN 0.353 nan 8.360 nan 0.000 0.449 90 C N 0.681 119.407 119.300 -0.956 0.000 2.432 90 C HA -0.055 4.406 4.460 0.002 0.000 0.277 90 C C 2.430 176.984 174.990 -0.727 0.000 1.249 90 C CA 1.355 59.480 59.018 -1.488 0.000 1.725 90 C CB -0.849 25.876 27.740 -1.691 0.000 2.028 90 C HN 0.425 nan 8.230 nan 0.000 0.477 91 K N 0.291 120.328 120.400 -0.605 0.000 2.152 91 K HA -0.137 4.184 4.320 0.002 0.000 0.206 91 K C 2.213 178.571 176.600 -0.403 0.000 1.048 91 K CA 1.484 57.416 56.287 -0.593 0.000 0.933 91 K CB -0.074 31.994 32.500 -0.720 0.000 0.721 91 K HN 0.570 nan 8.250 nan 0.000 0.447 92 K N 0.420 120.622 120.400 -0.330 0.000 2.062 92 K HA -0.155 4.166 4.320 0.002 0.000 0.205 92 K C 2.094 178.551 176.600 -0.239 0.000 1.051 92 K CA 1.192 57.341 56.287 -0.231 0.000 0.941 92 K CB 0.075 32.473 32.500 -0.170 0.000 0.719 92 K HN 0.179 nan 8.250 nan 0.000 0.440 93 E N -0.166 119.860 120.200 -0.290 0.000 2.158 93 E HA -0.115 4.236 4.350 0.002 0.000 0.191 93 E C -0.245 175.943 176.600 -0.687 0.000 0.982 93 E CA 0.826 56.975 56.400 -0.417 0.000 0.823 93 E CB 0.290 29.802 29.700 -0.314 0.000 0.766 93 E HN 0.207 nan 8.360 nan 0.000 0.468 94 Y N 0.165 120.317 120.300 -0.247 0.000 2.562 94 Y HA 0.265 4.816 4.550 0.002 0.000 0.363 94 Y C -1.970 173.828 175.900 -0.170 0.000 0.991 94 Y CA -2.231 55.750 58.100 -0.198 0.000 1.121 94 Y CB 1.456 39.745 38.460 -0.285 0.000 1.159 94 Y HN 0.125 nan 8.280 nan 0.000 0.651 95 P HA -0.138 nan 4.420 nan 0.000 0.225 95 P C 0.449 177.819 177.300 0.117 0.000 1.148 95 P CA 1.327 64.422 63.100 -0.009 0.000 0.779 95 P CB 0.443 32.124 31.700 -0.031 0.000 0.780 96 N N -0.396 118.350 118.700 0.077 0.000 2.280 96 N HA 0.133 4.874 4.740 0.002 0.000 0.192 96 N C 0.440 175.913 175.510 -0.062 0.000 1.109 96 N CA -0.228 52.834 53.050 0.021 0.000 0.855 96 N CB -0.098 38.410 38.487 0.035 0.000 0.974 96 N HN -0.012 nan 8.380 nan 0.000 0.482 97 A N 0.307 123.145 122.820 0.029 0.000 2.269 97 A HA 0.662 4.983 4.320 0.002 0.000 0.319 97 A C -0.907 176.565 177.584 -0.186 0.000 1.110 97 A CA -0.586 51.423 52.037 -0.046 0.000 0.847 97 A CB 0.454 19.530 19.000 0.126 0.000 1.161 97 A HN 0.113 nan 8.150 nan 0.000 0.497 98 F N 0.269 120.122 119.950 -0.163 0.000 2.404 98 F HA 0.551 5.079 4.527 0.002 0.000 0.345 98 F C 0.197 176.024 175.800 0.046 0.000 1.110 98 F CA 0.083 57.968 58.000 -0.193 0.000 1.130 98 F CB 1.264 39.989 39.000 -0.458 0.000 1.129 98 F HN 0.235 nan 8.300 nan 0.000 0.500 99 I N 4.543 125.331 120.570 0.362 0.000 2.466 99 I HA 0.495 4.666 4.170 0.002 0.000 0.289 99 I C -0.614 175.673 176.117 0.284 0.000 1.026 99 I CA -0.874 60.632 61.300 0.343 0.000 1.078 99 I CB 1.987 40.096 38.000 0.182 0.000 1.249 99 I HN 0.596 nan 8.210 nan 0.000 0.429 100 R N 6.118 126.770 120.500 0.253 0.000 2.854 100 R HA 0.793 5.134 4.340 0.002 0.000 0.271 100 R C -1.508 174.687 176.300 -0.175 0.000 0.996 100 R CA -0.866 55.223 56.100 -0.018 0.000 0.961 100 R CB 2.126 32.368 30.300 -0.096 0.000 1.182 100 R HN 0.482 nan 8.270 nan 0.000 0.479 101 I N 3.532 123.793 120.570 -0.516 0.000 2.359 101 I HA 0.379 4.550 4.170 0.002 0.000 0.294 101 I C 0.314 176.158 176.117 -0.455 0.000 0.987 101 I CA -0.988 60.006 61.300 -0.510 0.000 1.225 101 I CB 1.496 39.054 38.000 -0.736 0.000 1.366 101 I HN 0.622 nan 8.210 nan 0.000 0.466 102 I N 2.330 122.743 120.570 -0.261 0.000 3.108 102 I HA 1.012 5.183 4.170 0.002 0.000 0.312 102 I C -0.326 175.616 176.117 -0.292 0.000 1.095 102 I CA -0.671 60.452 61.300 -0.294 0.000 1.000 102 I CB 2.384 40.166 38.000 -0.363 0.000 1.229 102 I HN 0.548 nan 8.210 nan 0.000 0.454 103 G N 1.811 110.359 108.800 -0.420 0.000 2.696 103 G HA2 0.712 4.673 3.960 0.002 0.000 0.295 103 G HA3 0.712 4.673 3.960 0.002 0.000 0.295 103 G C -1.962 172.602 174.900 -0.560 0.000 1.398 103 G CA -0.579 44.341 45.100 -0.300 0.000 0.920 103 G HN 0.486 nan 8.290 nan 0.000 0.492 104 F N 0.325 120.263 119.950 -0.020 0.000 2.520 104 F HA 0.443 4.971 4.527 0.002 0.000 0.322 104 F C -0.386 175.397 175.800 -0.029 0.000 1.103 104 F CA -0.918 57.051 58.000 -0.051 0.000 0.926 104 F CB 2.764 41.765 39.000 0.002 0.000 1.154 104 F HN 0.295 nan 8.300 nan 0.000 0.453 105 D N 0.956 121.383 120.400 0.045 0.000 2.473 105 D HA 0.126 4.768 4.640 0.002 0.000 0.226 105 D C 0.886 177.269 176.300 0.138 0.000 1.089 105 D CA -0.150 53.879 54.000 0.048 0.000 0.883 105 D CB 1.178 41.836 40.800 -0.238 0.000 1.029 105 D HN 0.493 nan 8.370 nan 0.000 0.517 106 S N 2.762 118.581 115.700 0.198 0.000 2.547 106 S HA -0.135 4.336 4.470 0.002 0.000 0.235 106 S C 1.418 176.086 174.600 0.113 0.000 0.980 106 S CA 0.374 58.665 58.200 0.152 0.000 0.941 106 S CB -0.124 63.176 63.200 0.166 0.000 0.763 106 S HN 0.552 nan 8.310 nan 0.000 0.532 107 N N 1.392 120.168 118.700 0.126 0.000 2.290 107 N HA 0.062 4.803 4.740 0.002 0.000 0.179 107 N C 1.743 177.297 175.510 0.074 0.000 1.016 107 N CA 0.496 53.605 53.050 0.099 0.000 0.871 107 N CB 0.018 38.576 38.487 0.119 0.000 0.987 107 N HN 0.442 nan 8.380 nan 0.000 0.431 108 R N 0.602 121.142 120.500 0.067 0.000 2.280 108 R HA 0.015 4.356 4.340 0.002 0.000 0.195 108 R C -0.173 176.147 176.300 0.033 0.000 0.935 108 R CA 0.043 56.166 56.100 0.038 0.000 1.033 108 R CB 0.193 30.500 30.300 0.010 0.000 0.964 108 R HN 0.070 nan 8.270 nan 0.000 0.489 109 E N 0.605 120.836 120.200 0.051 0.000 2.320 109 E HA -0.150 4.202 4.350 0.002 0.000 0.234 109 E C -1.194 175.443 176.600 0.061 0.000 1.183 109 E CA 0.725 57.160 56.400 0.058 0.000 0.713 109 E CB -1.525 28.200 29.700 0.042 0.000 1.226 109 E HN 0.216 nan 8.360 nan 0.000 0.382 110 V N -2.010 117.943 119.914 0.066 0.000 3.216 110 V HA 0.613 4.734 4.120 0.002 0.000 0.302 110 V C 0.070 176.212 176.094 0.081 0.000 1.286 110 V CA -0.615 61.724 62.300 0.065 0.000 1.048 110 V CB 1.788 33.606 31.823 -0.007 0.000 1.081 110 V HN 0.281 nan 8.190 nan 0.000 0.442 111 Q N 0.547 120.394 119.800 0.079 0.000 2.332 111 Q HA 0.373 4.714 4.340 0.002 0.000 0.263 111 Q C 0.550 176.412 176.000 -0.230 0.000 0.979 111 Q CA 0.208 55.939 55.803 -0.121 0.000 0.885 111 Q CB 1.293 29.934 28.738 -0.162 0.000 1.218 111 Q HN 1.207 nan 8.270 nan 0.000 0.405 112 C N 3.243 122.320 119.300 -0.371 0.000 3.724 112 C HA 0.580 5.041 4.460 0.002 0.000 0.327 112 C C 0.009 174.785 174.990 -0.356 0.000 1.490 112 C CA -0.685 58.078 59.018 -0.426 0.000 1.825 112 C CB 0.034 27.318 27.740 -0.759 0.000 2.613 112 C HN 0.593 nan 8.230 nan 0.000 0.692 113 I N 1.330 121.728 120.570 -0.286 0.000 2.865 113 I HA 0.658 4.829 4.170 0.002 0.000 0.302 113 I C -0.596 175.457 176.117 -0.106 0.000 1.140 113 I CA 0.032 61.276 61.300 -0.093 0.000 1.021 113 I CB 1.851 39.888 38.000 0.062 0.000 1.233 113 I HN 0.232 nan 8.210 nan 0.000 0.427 114 S N 5.583 121.293 115.700 0.017 0.000 2.428 114 S HA 0.577 5.048 4.470 0.002 0.000 0.269 114 S C -1.473 173.176 174.600 0.082 0.000 1.026 114 S CA -0.527 57.630 58.200 -0.072 0.000 1.019 114 S CB 0.121 63.221 63.200 -0.167 0.000 1.191 114 S HN 0.454 nan 8.310 nan 0.000 0.429 115 F N 2.809 122.741 119.950 -0.029 0.000 2.591 115 F HA 0.758 5.286 4.527 0.002 0.000 0.309 115 F C -0.904 174.922 175.800 0.044 0.000 1.098 115 F CA -1.404 56.607 58.000 0.019 0.000 0.937 115 F CB 0.619 39.645 39.000 0.043 0.000 1.250 115 F HN 0.343 nan 8.300 nan 0.000 0.447 116 I N 3.512 124.195 120.570 0.187 0.000 2.598 116 I HA 0.424 4.596 4.170 0.002 0.000 0.284 116 I C 0.678 176.896 176.117 0.168 0.000 1.140 116 I CA 0.514 61.887 61.300 0.121 0.000 1.420 116 I CB 1.005 39.082 38.000 0.129 0.000 1.387 116 I HN 0.879 nan 8.210 nan 0.000 0.553 117 A N 6.846 129.717 122.820 0.084 0.000 2.167 117 A HA 0.208 4.530 4.320 0.002 0.000 0.208 117 A C -0.036 177.666 177.584 0.196 0.000 1.198 117 A CA 0.249 52.368 52.037 0.137 0.000 0.863 117 A CB 0.031 19.050 19.000 0.032 0.000 0.904 117 A HN 0.717 nan 8.150 nan 0.000 0.484 118 Y N -0.215 120.095 120.300 0.016 0.000 2.480 118 Y HA 0.535 5.086 4.550 0.002 0.000 0.329 118 Y C -1.660 174.207 175.900 -0.054 0.000 1.127 118 Y CA -1.010 57.078 58.100 -0.019 0.000 1.037 118 Y CB 1.082 39.510 38.460 -0.053 0.000 1.320 118 Y HN -0.008 nan 8.280 nan 0.000 0.446 119 K N 7.680 127.607 120.400 -0.787 0.000 2.378 119 K HA 0.493 4.814 4.320 0.002 0.000 0.252 119 K C -2.727 173.240 176.600 -1.055 0.000 0.931 119 K CA -1.951 53.890 56.287 -0.743 0.000 0.794 119 K CB 2.491 34.823 32.500 -0.280 0.000 1.181 119 K HN 0.380 nan 8.250 nan 0.000 0.425 120 P HA 0.008 nan 4.420 nan 0.000 0.312 120 P C -0.595 176.668 177.300 -0.062 0.000 1.307 120 P CA -0.442 62.362 63.100 -0.492 0.000 0.738 120 P CB 0.144 31.620 31.700 -0.373 0.000 1.422 121 A N -0.467 122.364 122.820 0.019 0.000 2.440 121 A HA 0.199 4.520 4.320 0.002 0.000 0.298 121 A C 1.391 178.943 177.584 -0.054 0.000 0.963 121 A CA 0.882 52.927 52.037 0.014 0.000 1.152 121 A CB -2.196 16.812 19.000 0.013 0.000 0.779 121 A HN 0.912 nan 8.150 nan 0.000 0.422 122 G N 1.337 110.099 108.800 -0.062 0.000 2.395 122 G HA2 -0.280 3.681 3.960 0.002 0.000 0.300 122 G HA3 -0.280 3.681 3.960 0.002 0.000 0.300 122 G C -0.078 174.716 174.900 -0.177 0.000 0.998 122 G CA 1.009 46.040 45.100 -0.114 0.000 1.046 122 G HN 0.857 nan 8.290 nan 0.000 0.513 123 Y N 0.000 120.302 120.300 0.004 0.000 2.660 123 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 123 Y CA 0.000 58.169 58.100 0.114 0.000 1.940 123 Y CB 0.000 38.584 38.460 0.206 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758