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_U 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 2.799 122.634 119.800 0.060 0.000 2.309 2 Q HA 0.693 5.031 4.340 -0.004 0.000 0.264 2 Q C -1.000 175.064 176.000 0.107 0.000 1.008 2 Q CA -1.084 54.764 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 2.042 122.014 119.914 0.096 0.000 2.461 3 V HA 0.115 4.232 4.120 -0.004 0.000 0.275 3 V C -0.280 175.919 176.094 0.177 0.000 1.047 3 V CA -0.661 61.710 62.300 0.119 0.000 0.955 3 V CB 0.554 32.416 31.823 0.066 0.000 0.988 3 V HN 0.728 nan 8.190 nan 0.000 0.471 4 W N 7.168 128.475 121.300 0.011 0.000 2.381 4 W HA 0.203 4.860 4.660 -0.005 0.000 0.321 4 W C -2.152 174.372 176.519 0.008 0.000 1.407 4 W CA -1.537 55.818 57.345 0.017 0.000 1.274 4 W CB 0.920 30.397 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 0.315 177.438 177.300 -0.294 0.000 1.211 5 P CA 0.352 63.226 63.100 -0.377 0.000 0.781 5 P CB 0.869 32.274 31.700 -0.491 0.000 0.877 6 I N 0.303 120.777 120.570 -0.160 0.000 3.718 6 I HA 0.116 4.283 4.170 -0.004 0.000 0.297 6 I C 0.562 176.619 176.117 -0.100 0.000 1.220 6 I CA 0.545 61.792 61.300 -0.089 0.000 1.381 6 I CB 0.020 37.993 38.000 -0.046 0.000 1.238 6 I HN 0.173 nan 8.210 nan 0.000 0.448 7 L N 1.282 122.437 121.223 -0.114 0.000 2.312 7 L HA 0.282 4.620 4.340 -0.004 0.000 0.281 7 L C 0.469 177.272 176.870 -0.111 0.000 1.070 7 L CA -0.386 54.395 54.840 -0.099 0.000 0.805 7 L CB 0.352 42.361 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 4.549 4.740 -0.004 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 0.021 121.188 121.223 -0.092 0.000 3.154 9 L HA 0.152 4.489 4.340 -0.004 0.000 0.266 9 L C 0.408 177.223 176.870 -0.091 0.000 1.300 9 L CA -0.163 54.607 54.840 -0.117 0.000 1.028 9 L CB 0.239 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 1.406 121.761 120.400 -0.076 0.000 2.382 10 K HA 0.199 4.517 4.320 -0.004 0.000 0.275 10 K C 0.084 176.457 176.600 -0.379 0.000 1.009 10 K CA -0.062 56.110 56.287 -0.191 0.000 0.970 10 K CB 1.244 33.658 32.500 -0.144 0.000 0.934 10 K HN -0.003 nan 8.250 nan 0.000 0.479 11 K N 1.681 121.775 120.400 -0.509 0.000 2.306 11 K HA 0.353 4.670 4.320 -0.004 0.000 0.236 11 K C -0.205 175.907 176.600 -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 0.776 121.115 120.300 0.065 0.000 2.629 12 Y HA 0.167 4.715 4.550 -0.004 0.000 0.282 12 Y C 0.138 176.059 175.900 0.034 0.000 0.994 12 Y CA -0.525 57.602 58.100 0.045 0.000 1.126 12 Y CB 0.365 38.870 38.460 0.075 0.000 1.187 12 Y HN 0.541 nan 8.280 nan 0.000 0.600 13 E N -1.193 119.077 120.200 0.116 0.000 3.559 13 E HA -0.195 4.153 4.350 -0.004 0.000 0.224 13 E C -0.238 176.454 176.600 0.154 0.000 1.431 13 E CA 1.062 57.521 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 0.166 4.514 4.350 -0.004 0.000 0.275 14 T C 1.463 176.264 174.700 0.169 0.000 1.007 14 T CA 1.328 63.499 62.100 0.118 0.000 1.175 14 T CB -0.359 68.559 68.868 0.083 0.000 0.993 14 T HN 0.446 nan 8.240 nan 0.000 0.510 15 L N 1.255 122.562 121.223 0.141 0.000 5.044 15 L HA -0.261 4.076 4.340 -0.004 0.000 0.412 15 L C 1.957 178.946 176.870 0.199 0.000 0.971 15 L CA 0.966 55.885 54.840 0.132 0.000 1.411 15 L CB -2.340 39.754 42.059 0.059 0.000 1.884 15 L HN 0.810 nan 8.230 nan 0.000 0.631 16 S N -1.695 114.160 115.700 0.258 0.000 2.607 16 S HA 0.018 4.485 4.470 -0.004 0.000 0.224 16 S C 1.124 175.813 174.600 0.148 0.000 0.969 16 S CA 0.632 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 1.208 121.582 120.300 0.123 0.000 2.457 17 Y HA 0.511 5.059 4.550 -0.004 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 0.320 121.662 121.223 0.199 0.000 2.387 18 L HA 0.430 4.768 4.340 -0.004 0.000 0.266 18 L C -2.056 174.880 176.870 0.110 0.000 1.059 18 L CA -2.250 52.670 54.840 0.133 0.000 0.801 18 L CB 0.573 42.686 42.059 0.091 0.000 1.223 18 L HN -0.150 nan 8.230 nan 0.000 0.456 19 P HA 0.143 nan 4.420 nan 0.000 0.269 19 P C -2.466 174.878 177.300 0.074 0.000 1.215 19 P CA -0.795 62.350 63.100 0.074 0.000 0.780 19 P CB -0.260 31.475 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 0.231 31.971 31.700 0.066 0.000 0.806 21 L N 2.232 123.509 121.223 0.090 0.000 2.380 21 L HA 0.202 4.539 4.340 -0.004 0.000 0.273 21 L C 1.473 178.388 176.870 0.076 0.000 1.138 21 L CA -0.353 54.533 54.840 0.077 0.000 0.832 21 L CB 0.400 42.513 42.059 0.091 0.000 1.124 21 L HN 0.478 nan 8.230 nan 0.000 0.454 22 T N -1.481 113.106 114.554 0.055 0.000 2.754 22 T HA 0.066 4.413 4.350 -0.004 0.000 0.286 22 T C 1.210 175.944 174.700 0.056 0.000 0.997 22 T CA -0.446 61.684 62.100 0.050 0.000 0.982 22 T CB 1.039 69.929 68.868 0.036 0.000 1.027 22 T HN 0.612 nan 8.240 nan 0.000 0.529 23 T N 0.765 115.349 114.554 0.049 0.000 2.759 23 T HA -0.104 4.243 4.350 -0.004 0.000 0.269 23 T C 1.456 176.184 174.700 0.046 0.000 1.042 23 T CA 1.611 63.740 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 1.134 121.556 120.400 0.035 0.000 2.123 24 D HA -0.043 4.594 4.640 -0.004 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 -0.149 119.665 119.800 0.024 0.000 2.119 25 Q HA -0.089 4.248 4.340 -0.004 0.000 0.201 25 Q C 2.043 178.052 176.000 0.015 0.000 0.972 25 Q CA 0.421 56.228 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 0.747 122.006 121.223 0.061 0.000 1.989 26 L HA -0.165 4.173 4.340 -0.004 0.000 0.211 26 L C 2.354 179.293 176.870 0.115 0.000 1.071 26 L CA 2.105 57.020 54.840 0.124 0.000 0.749 26 L CB -1.525 40.622 42.059 0.146 0.000 0.890 26 L HN 0.181 nan 8.230 nan 0.000 0.431 27 A N -0.550 122.319 122.820 0.081 0.000 1.940 27 A HA -0.216 4.102 4.320 -0.004 0.000 0.219 27 A C 2.252 179.875 177.584 0.065 0.000 1.176 27 A CA 1.390 53.471 52.037 0.073 0.000 0.631 27 A CB -0.371 18.660 19.000 0.051 0.000 0.814 27 A HN 0.397 nan 8.150 nan 0.000 0.446 28 R N -0.617 119.907 120.500 0.040 0.000 2.090 28 R HA -0.064 4.273 4.340 -0.004 0.000 0.228 28 R C 2.011 178.333 176.300 0.036 0.000 1.110 28 R CA 1.105 57.221 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 0.626 120.428 119.800 0.003 0.000 2.079 29 Q HA -0.033 4.304 4.340 -0.004 0.000 0.200 29 Q C 2.306 178.409 176.000 0.173 0.000 0.974 29 Q CA 1.001 56.788 55.803 -0.027 0.000 0.840 29 Q CB -0.416 28.118 28.738 -0.341 0.000 0.898 29 Q HN 0.135 nan 8.270 nan 0.000 0.430 30 V N 1.726 121.762 119.914 0.203 0.000 2.515 30 V HA -0.191 3.927 4.120 -0.004 0.000 0.250 30 V C 1.945 178.131 176.094 0.153 0.000 1.058 30 V CA 1.640 64.073 62.300 0.222 0.000 1.064 30 V CB -0.358 31.579 31.823 0.189 0.000 0.675 30 V HN 0.305 nan 8.190 nan 0.000 0.461 31 D N -1.210 119.261 120.400 0.118 0.000 2.224 31 D HA -0.175 4.462 4.640 -0.004 0.000 0.205 31 D C 1.919 178.263 176.300 0.073 0.000 0.965 31 D CA 0.950 54.996 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 0.568 nan 8.370 nan 0.000 0.494 32 Y N 1.261 121.547 120.300 -0.024 0.000 2.145 32 Y HA -0.226 4.321 4.550 -0.005 0.000 0.286 32 Y C 2.021 177.839 175.900 -0.138 0.000 1.145 32 Y CA 1.165 59.222 58.100 -0.072 0.000 1.148 32 Y CB -0.502 37.941 38.460 -0.028 0.000 0.981 32 Y HN -0.119 nan 8.280 nan 0.000 0.507 33 L N 0.044 121.243 121.223 -0.039 0.000 1.989 33 L HA -0.262 4.075 4.340 -0.004 0.000 0.211 33 L C 2.540 179.287 176.870 -0.206 0.000 1.071 33 L CA 1.783 56.586 54.840 -0.063 0.000 0.749 33 L CB -1.242 40.962 42.059 0.242 0.000 0.890 33 L HN 0.296 nan 8.230 nan 0.000 0.431 34 L N -0.734 120.442 121.223 -0.079 0.000 2.012 34 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 34 L C 2.204 178.971 176.870 -0.171 0.000 1.073 34 L CA 1.277 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 0.163 118.743 118.700 -0.199 0.000 2.364 35 N HA -0.153 4.584 4.740 -0.004 0.000 0.183 35 N C 1.312 176.597 175.510 -0.376 0.000 1.022 35 N CA 0.936 53.854 53.050 -0.220 0.000 0.883 35 N CB -0.398 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 0.763 119.060 118.700 -0.672 0.000 2.280 36 N HA 0.017 4.755 4.740 -0.004 0.000 0.192 36 N C -0.273 174.784 175.510 -0.755 0.000 1.109 36 N CA 0.165 52.623 53.050 -0.987 0.000 0.855 36 N CB 0.468 37.644 38.487 -2.185 0.000 0.974 36 N HN -0.030 nan 8.380 nan 0.000 0.482 37 K N -0.425 119.721 120.400 -0.423 0.000 3.291 37 K HA -0.128 4.190 4.320 -0.004 0.000 0.290 37 K C -0.949 175.685 176.600 0.058 0.000 1.235 37 K CA 0.471 56.679 56.287 -0.131 0.000 0.848 37 K CB -1.970 30.498 32.500 -0.054 0.000 1.295 37 K HN 0.247 nan 8.250 nan 0.000 0.497 38 W N 0.514 121.807 121.300 -0.012 0.000 2.381 38 W HA 0.453 5.110 4.660 -0.005 0.000 0.329 38 W C 0.761 177.304 176.519 0.041 0.000 1.157 38 W CA -1.152 56.202 57.345 0.016 0.000 1.240 38 W CB 0.640 30.082 29.460 -0.031 0.000 1.199 38 W HN -0.240 nan 8.180 nan 0.000 0.579 39 V N 4.970 125.069 119.914 0.308 0.000 2.406 39 V HA 0.205 4.323 4.120 -0.004 0.000 0.272 39 V C -1.915 174.264 176.094 0.141 0.000 1.043 39 V CA -1.898 60.504 62.300 0.171 0.000 0.915 39 V CB 0.854 32.726 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 -0.715 176.619 177.300 0.056 0.000 1.240 40 P CA -0.347 62.796 63.100 0.072 0.000 0.798 40 P CB 0.947 32.697 31.700 0.084 0.000 0.979 41 C N 2.948 122.278 119.300 0.050 0.000 3.171 41 C HA 0.628 5.085 4.460 -0.004 0.000 0.336 41 C C -1.801 173.243 174.990 0.091 0.000 1.198 41 C CA -0.414 58.670 59.018 0.110 0.000 1.319 41 C CB 0.443 28.323 27.740 0.233 0.000 1.682 41 C HN 0.358 nan 8.230 nan 0.000 0.497 42 L N 3.547 124.882 121.223 0.186 0.000 2.334 42 L HA 0.717 5.054 4.340 -0.004 0.000 0.273 42 L C 0.069 177.125 176.870 0.310 0.000 1.013 42 L CA 0.216 55.174 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 1.715 122.092 120.200 0.296 0.000 2.317 43 E HA 0.654 5.001 4.350 -0.004 0.000 0.270 43 E C -1.629 175.279 176.600 0.514 0.000 0.885 43 E CA -0.614 56.003 56.400 0.362 0.000 0.760 43 E CB 2.791 32.663 29.700 0.287 0.000 1.227 43 E HN 0.377 nan 8.360 nan 0.000 0.434 44 F N -0.251 119.865 119.950 0.278 0.000 2.613 44 F HA 0.752 5.276 4.527 -0.005 0.000 0.310 44 F C -0.989 174.716 175.800 -0.157 0.000 1.085 44 F CA -1.100 56.950 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 0.447 120.402 120.200 -0.409 0.000 2.274 45 E HA 0.362 4.710 4.350 -0.004 0.000 0.269 45 E C -0.200 176.245 176.600 -0.260 0.000 0.891 45 E CA -0.205 55.802 56.400 -0.655 0.000 0.784 45 E CB 1.901 30.643 29.700 -1.597 0.000 1.225 45 E HN 0.775 nan 8.360 nan 0.000 0.412 46 T N 0.743 115.206 114.554 -0.151 0.000 3.010 46 T HA 0.119 4.466 4.350 -0.004 0.000 0.252 46 T C 0.797 175.448 174.700 -0.082 0.000 1.047 46 T CA 0.504 62.575 62.100 -0.048 0.000 1.140 46 T CB -0.033 68.862 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 4.808 4.640 -0.004 0.000 0.289 47 D C 0.061 176.205 176.300 -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 -1.700 117.246 119.070 -0.207 0.000 2.646 48 H HA 0.530 5.084 4.556 -0.004 0.000 0.325 48 H C 0.722 175.730 175.328 -0.533 0.000 1.075 48 H CA -0.938 54.886 56.048 -0.374 0.000 1.421 48 H CB 0.517 29.818 29.762 -0.769 0.000 1.461 48 H HN 0.282 nan 8.280 nan 0.000 0.525 49 G N 2.877 111.423 108.800 -0.424 0.000 3.591 49 G HA2 0.309 4.266 3.960 -0.004 0.000 0.282 49 G HA3 0.309 4.266 3.960 -0.004 0.000 0.282 49 G C -0.669 174.265 174.900 0.057 0.000 1.238 49 G CA -0.418 44.435 45.100 -0.412 0.000 0.993 49 G HN 0.568 nan 8.290 nan 0.000 0.542 50 F N -2.232 117.806 119.950 0.148 0.000 2.620 50 F HA 0.767 5.292 4.527 -0.003 0.000 0.320 50 F C -0.365 175.532 175.800 0.162 0.000 1.069 50 F CA -2.160 55.897 58.000 0.094 0.000 0.953 50 F CB 0.943 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 2.439 122.513 119.914 0.267 0.000 2.715 51 V HA 0.272 4.390 4.120 -0.004 0.000 0.299 51 V C -0.513 175.778 176.094 0.327 0.000 1.054 51 V CA 0.201 62.575 62.300 0.123 0.000 1.077 51 V CB 0.376 32.162 31.823 -0.062 0.000 0.972 51 V HN 0.880 nan 8.190 nan 0.000 0.484 52 Y N 2.496 122.860 120.300 0.106 0.000 2.744 52 Y HA 0.789 5.336 4.550 -0.005 0.000 0.330 52 Y C -0.669 175.314 175.900 0.138 0.000 1.263 52 Y CA -1.859 56.320 58.100 0.133 0.000 1.065 52 Y CB 1.532 40.020 38.460 0.048 0.000 1.306 52 Y HN 0.328 nan 8.280 nan 0.000 0.459 53 R N 1.147 121.777 120.500 0.216 0.000 2.467 53 R HA 0.258 4.595 4.340 -0.004 0.000 0.299 53 R C -0.129 176.264 176.300 0.155 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 0.987 121.240 120.200 0.089 0.000 2.228 54 E HA 0.006 4.354 4.350 -0.004 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 -1.185 118.001 119.070 0.193 0.000 2.544 55 H HA 0.273 4.826 4.556 -0.004 0.000 0.269 55 H C 0.301 175.626 175.328 -0.005 0.000 0.970 55 H CA 0.790 56.902 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 -0.929 118.031 119.070 -0.184 0.000 3.037 56 H HA 0.190 4.744 4.556 -0.004 0.000 0.336 56 H C -0.555 174.651 175.328 -0.202 0.000 1.323 56 H CA -0.546 55.259 56.048 -0.404 0.000 1.159 56 H CB 1.453 30.597 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 4.747 4.740 -0.004 0.000 0.222 57 N C -0.105 175.239 175.510 -0.278 0.000 1.264 57 N CA 0.084 52.946 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 1.560 117.072 115.700 -0.313 0.000 2.589 58 S HA 0.327 4.795 4.470 -0.004 0.000 0.265 58 S C -2.623 171.948 174.600 -0.050 0.000 1.342 58 S CA -0.938 57.201 58.200 -0.102 0.000 1.005 58 S CB 0.305 63.537 63.200 0.054 0.000 0.909 58 S HN -0.076 nan 8.310 nan 0.000 0.555 59 P HA 0.247 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 1.347 64.427 63.100 -0.034 0.000 0.761 59 P CB -0.057 31.643 31.700 -0.000 0.000 0.795 60 G N 1.651 110.410 108.800 -0.069 0.000 2.179 60 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.260 60 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.260 60 G C -0.235 174.618 174.900 -0.079 0.000 0.977 60 G CA -0.183 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 0.788 120.878 120.300 -0.350 0.000 2.326 61 Y HA 0.674 5.221 4.550 -0.005 0.000 0.337 61 Y C -0.371 175.182 175.900 -0.578 0.000 1.023 61 Y CA -1.191 56.748 58.100 -0.267 0.000 1.143 61 Y CB 0.710 39.128 38.460 -0.070 0.000 1.183 61 Y HN 0.156 nan 8.280 nan 0.000 0.485 62 Y N 3.238 123.178 120.300 -0.599 0.000 2.534 62 Y HA 0.322 4.869 4.550 -0.005 0.000 0.345 62 Y C -0.569 174.938 175.900 -0.655 0.000 1.031 62 Y CA -1.353 56.501 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 0.516 nan 8.280 nan 0.000 0.459 63 D N 0.196 120.362 120.400 -0.390 0.000 2.277 63 D HA 0.464 5.102 4.640 -0.004 0.000 0.250 63 D C 0.866 176.759 176.300 -0.678 0.000 1.032 63 D CA 0.822 54.490 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 0.866 nan 8.370 nan 0.000 0.460 64 G N 0.885 109.452 108.800 -0.388 0.000 2.176 64 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.253 64 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.253 64 G C 1.103 176.023 174.900 0.034 0.000 0.979 64 G CA 0.282 45.337 45.100 -0.075 0.000 0.641 64 G HN 0.493 nan 8.290 nan 0.000 0.530 65 R N -1.224 119.204 120.500 -0.121 0.000 2.080 65 R HA 0.164 4.501 4.340 -0.004 0.000 0.222 65 R C 0.521 176.695 176.300 -0.210 0.000 1.107 65 R CA 0.707 56.663 56.100 -0.239 0.000 0.980 65 R CB 0.010 30.082 30.300 -0.380 0.000 0.879 65 R HN 0.384 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 0.006 4.554 4.550 -0.003 0.000 0.331 66 Y C 0.349 176.413 175.900 0.273 0.000 1.094 66 Y CA -0.532 57.599 58.100 0.053 0.000 1.253 66 Y CB 0.377 38.860 38.460 0.038 0.000 1.203 66 Y HN -0.021 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 0.517 5.174 4.660 -0.004 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 0.266 29.686 29.460 -0.067 0.000 1.948 67 W HN 0.236 nan 8.180 nan 0.000 0.668 68 T N 1.063 115.541 114.554 -0.128 0.000 2.797 68 T HA 0.480 4.827 4.350 -0.004 0.000 0.279 68 T C -0.278 174.290 174.700 -0.220 0.000 0.991 68 T CA -0.670 61.256 62.100 -0.289 0.000 0.979 68 T CB 0.404 69.004 68.868 -0.447 0.000 0.943 68 T HN 0.318 nan 8.240 nan 0.000 0.444 69 M N 5.287 124.894 119.600 0.012 0.000 2.269 69 M HA 0.150 4.627 4.480 -0.004 0.000 0.350 69 M C -0.232 176.270 176.300 0.335 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 0.700 nan 8.290 nan 0.000 0.455 70 W N 8.654 130.137 121.300 0.305 0.000 2.416 70 W HA 0.191 4.852 4.660 0.000 0.000 0.318 70 W C -0.074 176.549 176.519 0.173 0.000 1.150 70 W CA -0.274 57.262 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 1.745 121.943 120.400 -0.337 0.000 1.979 71 K HA -0.300 4.018 4.320 -0.004 0.000 0.143 71 K C -0.389 176.185 176.600 -0.043 0.000 1.185 71 K CA 1.544 57.680 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 0.622 121.849 121.223 0.006 0.000 2.359 72 L HA 0.501 4.838 4.340 -0.004 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 1.939 44.039 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 -0.667 176.367 177.300 -0.443 0.000 1.200 73 P CA 0.175 63.087 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 2.653 122.108 119.600 -0.243 0.000 3.586 74 M HA 0.213 4.691 4.480 -0.004 0.000 0.225 74 M C -0.463 175.791 176.300 -0.077 0.000 1.428 74 M CA -0.174 55.070 55.300 -0.095 0.000 1.613 74 M CB -0.884 31.726 32.600 0.016 0.000 1.063 74 M HN 0.177 nan 8.290 nan 0.000 0.593 75 F N 0.874 120.875 119.950 0.086 0.000 2.602 75 F HA 0.258 4.781 4.527 -0.006 0.000 0.367 75 F C 1.681 177.517 175.800 0.060 0.000 1.126 75 F CA 0.962 59.005 58.000 0.072 0.000 1.321 75 F CB 0.004 39.032 39.000 0.048 0.000 1.094 75 F HN 0.775 nan 8.300 nan 0.000 0.594 76 G N 1.029 109.970 108.800 0.236 0.000 2.179 76 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.257 76 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.257 76 G C 0.107 175.070 174.900 0.104 0.000 1.010 76 G CA -0.124 45.062 45.100 0.143 0.000 0.736 76 G HN 0.991 nan 8.290 nan 0.000 0.513 77 C N 1.231 120.590 119.300 0.098 0.000 2.585 77 C HA 0.689 5.146 4.460 -0.004 0.000 0.406 77 C C 1.948 176.975 174.990 0.061 0.000 1.312 77 C CA 0.993 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 0.074 114.658 114.554 0.051 0.000 2.975 78 T HA 0.215 4.563 4.350 -0.004 0.000 0.261 78 T C -0.331 174.390 174.700 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 1.236 121.661 120.400 0.042 0.000 2.629 79 D HA 0.458 5.095 4.640 -0.004 0.000 0.250 79 D C -2.265 174.064 176.300 0.048 0.000 1.126 79 D CA -2.484 51.539 54.000 0.040 0.000 0.852 79 D CB 2.458 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 1.110 64.246 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 -0.394 122.452 122.820 0.044 0.000 2.019 81 A HA -0.246 4.071 4.320 -0.004 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 -1.013 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 0.046 0.000 2.046 82 Q HA -0.094 4.243 4.340 -0.004 0.000 0.200 82 Q C 2.122 178.157 176.000 0.059 0.000 0.975 82 Q CA 1.599 57.434 55.803 0.053 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 3.866 4.120 -0.004 0.000 0.246 83 V C 2.221 178.338 176.094 0.039 0.000 1.047 83 V CA 1.632 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 -0.151 4.186 4.340 -0.004 0.000 0.212 84 L C 2.363 179.226 176.870 -0.011 0.000 1.103 84 L CA 1.225 56.074 54.840 0.015 0.000 0.769 84 L CB -0.880 41.196 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 4.591 4.740 -0.004 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 -0.095 38.406 38.487 0.023 0.000 0.989 85 N HN 0.296 nan 8.380 nan 0.000 0.426 86 E N 0.601 120.806 120.200 0.008 0.000 2.106 86 E HA -0.096 4.251 4.350 -0.004 0.000 0.192 86 E C 1.979 178.434 176.600 -0.241 0.000 0.984 86 E CA 0.216 56.617 56.400 0.002 0.000 0.806 86 E CB -0.398 29.384 29.700 0.138 0.000 0.750 86 E HN 0.220 nan 8.360 nan 0.000 0.458 87 L N 1.735 122.846 121.223 -0.188 0.000 2.012 87 L HA -0.195 4.142 4.340 -0.004 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 -0.480 41.503 42.059 -0.128 0.000 0.891 87 L HN -0.084 nan 8.230 nan 0.000 0.431 88 E N -0.137 119.932 120.200 -0.218 0.000 2.077 88 E HA -0.267 4.080 4.350 -0.004 0.000 0.193 88 E C 2.151 178.598 176.600 -0.254 0.000 0.989 88 E CA 1.486 57.759 56.400 -0.211 0.000 0.800 88 E CB -0.149 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 -0.622 119.442 120.200 -0.227 0.000 2.051 89 E HA -0.198 4.150 4.350 -0.004 0.000 0.192 89 E C 2.157 178.477 176.600 -0.467 0.000 0.991 89 E CA 1.521 57.805 56.400 -0.193 0.000 0.799 89 E CB -0.528 29.174 29.700 0.003 0.000 0.748 89 E HN 0.353 nan 8.360 nan 0.000 0.449 90 C N 0.681 119.408 119.300 -0.956 0.000 2.432 90 C HA -0.056 4.402 4.460 -0.004 0.000 0.277 90 C C 2.430 176.984 174.990 -0.726 0.000 1.249 90 C CA 1.356 59.481 59.018 -1.488 0.000 1.725 90 C CB -0.850 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 0.292 120.329 120.400 -0.605 0.000 2.152 91 K HA -0.138 4.179 4.320 -0.004 0.000 0.206 91 K C 2.213 178.571 176.600 -0.403 0.000 1.048 91 K CA 1.489 57.420 56.287 -0.592 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 0.419 120.620 120.400 -0.330 0.000 2.062 92 K HA -0.155 4.163 4.320 -0.004 0.000 0.205 92 K C 2.095 178.552 176.600 -0.239 0.000 1.051 92 K CA 1.193 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 -0.164 119.862 120.200 -0.290 0.000 2.158 93 E HA -0.115 4.232 4.350 -0.004 0.000 0.191 93 E C -0.244 175.944 176.600 -0.686 0.000 0.982 93 E CA 0.827 56.976 56.400 -0.417 0.000 0.823 93 E CB 0.290 29.801 29.700 -0.314 0.000 0.766 93 E HN 0.207 nan 8.360 nan 0.000 0.468 94 Y N 0.167 120.319 120.300 -0.247 0.000 2.562 94 Y HA 0.265 4.812 4.550 -0.005 0.000 0.363 94 Y C -1.970 173.828 175.900 -0.170 0.000 0.991 94 Y CA -2.232 55.749 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 0.226 95 P C 0.449 177.819 177.300 0.117 0.000 1.153 95 P CA 1.324 64.419 63.100 -0.008 0.000 0.777 95 P CB 0.443 32.124 31.700 -0.031 0.000 0.794 96 N N -0.398 118.348 118.700 0.077 0.000 2.280 96 N HA 0.132 4.870 4.740 -0.004 0.000 0.192 96 N C 0.439 175.912 175.510 -0.062 0.000 1.109 96 N CA -0.229 52.834 53.050 0.021 0.000 0.855 96 N CB -0.095 38.413 38.487 0.035 0.000 0.974 96 N HN -0.012 nan 8.380 nan 0.000 0.482 97 A N 0.310 123.147 122.820 0.029 0.000 2.269 97 A HA 0.661 4.979 4.320 -0.004 0.000 0.319 97 A C -0.907 176.566 177.584 -0.186 0.000 1.110 97 A CA -0.585 51.423 52.037 -0.047 0.000 0.847 97 A CB 0.453 19.529 19.000 0.126 0.000 1.161 97 A HN 0.113 nan 8.150 nan 0.000 0.497 98 F N 0.270 120.122 119.950 -0.163 0.000 2.404 98 F HA 0.551 5.075 4.527 -0.005 0.000 0.345 98 F C 0.197 176.025 175.800 0.046 0.000 1.110 98 F CA 0.083 57.968 58.000 -0.192 0.000 1.130 98 F CB 1.265 39.990 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 4.662 4.170 -0.004 0.000 0.289 99 I C -0.615 175.672 176.117 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 0.595 nan 8.210 nan 0.000 0.429 100 R N 6.120 126.772 120.500 0.253 0.000 2.854 100 R HA 0.793 5.130 4.340 -0.004 0.000 0.271 100 R C -1.508 174.687 176.300 -0.174 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 3.529 123.790 120.570 -0.516 0.000 2.359 101 I HA 0.379 4.546 4.170 -0.004 0.000 0.294 101 I C 0.312 176.157 176.117 -0.454 0.000 0.987 101 I CA -0.989 60.005 61.300 -0.510 0.000 1.225 101 I CB 1.497 39.056 38.000 -0.736 0.000 1.366 101 I HN 0.622 nan 8.210 nan 0.000 0.466 102 I N 2.327 122.740 120.570 -0.261 0.000 3.108 102 I HA 1.012 5.179 4.170 -0.004 0.000 0.312 102 I C -0.326 175.615 176.117 -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 1.814 110.362 108.800 -0.420 0.000 2.696 103 G HA2 0.712 4.669 3.960 -0.004 0.000 0.295 103 G HA3 0.712 4.669 3.960 -0.004 0.000 0.295 103 G C -1.961 172.603 174.900 -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 0.326 120.265 119.950 -0.020 0.000 2.520 104 F HA 0.443 4.967 4.527 -0.005 0.000 0.322 104 F C -0.385 175.398 175.800 -0.029 0.000 1.103 104 F CA -0.919 57.051 58.000 -0.051 0.000 0.926 104 F CB 2.763 41.764 39.000 0.002 0.000 1.154 104 F HN 0.295 nan 8.300 nan 0.000 0.453 105 D N 0.960 121.386 120.400 0.045 0.000 2.473 105 D HA 0.126 4.764 4.640 -0.004 0.000 0.226 105 D C 0.887 177.269 176.300 0.138 0.000 1.089 105 D CA -0.149 53.879 54.000 0.048 0.000 0.883 105 D CB 1.179 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 2.761 118.580 115.700 0.198 0.000 2.547 106 S HA -0.135 4.333 4.470 -0.004 0.000 0.235 106 S C 1.417 176.085 174.600 0.113 0.000 0.980 106 S CA 0.372 58.663 58.200 0.152 0.000 0.941 106 S CB -0.123 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 1.393 120.168 118.700 0.126 0.000 2.290 107 N HA 0.062 4.800 4.740 -0.004 0.000 0.179 107 N C 1.743 177.297 175.510 0.074 0.000 1.016 107 N CA 0.495 53.605 53.050 0.099 0.000 0.871 107 N CB 0.018 38.577 38.487 0.119 0.000 0.987 107 N HN 0.442 nan 8.380 nan 0.000 0.431 108 R N 0.602 121.143 120.500 0.067 0.000 2.280 108 R HA 0.014 4.352 4.340 -0.004 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 30.499 30.300 0.010 0.000 0.964 108 R HN 0.070 nan 8.270 nan 0.000 0.489 109 E N 0.604 120.834 120.200 0.051 0.000 2.320 109 E HA -0.149 4.198 4.350 -0.004 0.000 0.234 109 E C -1.195 175.442 176.600 0.061 0.000 1.183 109 E CA 0.725 57.160 56.400 0.058 0.000 0.713 109 E CB -1.526 28.199 29.700 0.041 0.000 1.226 109 E HN 0.216 nan 8.360 nan 0.000 0.382 110 V N -2.009 117.944 119.914 0.066 0.000 3.216 110 V HA 0.613 4.730 4.120 -0.004 0.000 0.302 110 V C 0.069 176.211 176.094 0.081 0.000 1.286 110 V CA -0.614 61.725 62.300 0.065 0.000 1.048 110 V CB 1.788 33.607 31.823 -0.007 0.000 1.081 110 V HN 0.281 nan 8.190 nan 0.000 0.442 111 Q N 0.550 120.397 119.800 0.079 0.000 2.332 111 Q HA 0.373 4.711 4.340 -0.004 0.000 0.263 111 Q C 0.551 176.413 176.000 -0.230 0.000 0.979 111 Q CA 0.208 55.938 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 3.245 122.322 119.300 -0.371 0.000 3.724 112 C HA 0.580 5.037 4.460 -0.004 0.000 0.327 112 C C 0.010 174.786 174.990 -0.356 0.000 1.490 112 C CA -0.685 58.078 59.018 -0.426 0.000 1.825 112 C CB 0.033 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 1.332 121.730 120.570 -0.286 0.000 2.865 113 I HA 0.658 4.825 4.170 -0.004 0.000 0.302 113 I C -0.595 175.458 176.117 -0.106 0.000 1.140 113 I CA 0.032 61.276 61.300 -0.093 0.000 1.021 113 I CB 1.850 39.888 38.000 0.062 0.000 1.233 113 I HN 0.233 nan 8.210 nan 0.000 0.427 114 S N 5.589 121.299 115.700 0.017 0.000 2.428 114 S HA 0.577 5.045 4.470 -0.004 0.000 0.269 114 S C -1.473 173.177 174.600 0.082 0.000 1.026 114 S CA -0.527 57.630 58.200 -0.072 0.000 1.019 114 S CB 0.122 63.222 63.200 -0.167 0.000 1.191 114 S HN 0.454 nan 8.310 nan 0.000 0.429 115 F N 2.809 122.742 119.950 -0.029 0.000 2.591 115 F HA 0.758 5.283 4.527 -0.003 0.000 0.309 115 F C -0.905 174.922 175.800 0.044 0.000 1.098 115 F CA -1.404 56.608 58.000 0.019 0.000 0.937 115 F CB 0.620 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 3.512 124.194 120.570 0.187 0.000 2.598 116 I HA 0.424 4.592 4.170 -0.004 0.000 0.284 116 I C 0.679 176.896 176.117 0.168 0.000 1.140 116 I CA 0.514 61.886 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 6.847 129.717 122.820 0.084 0.000 2.167 117 A HA 0.208 4.526 4.320 -0.004 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 -0.216 120.094 120.300 0.016 0.000 2.480 118 Y HA 0.535 5.083 4.550 -0.003 0.000 0.329 118 Y C -1.660 174.208 175.900 -0.053 0.000 1.127 118 Y CA -1.010 57.078 58.100 -0.019 0.000 1.037 118 Y CB 1.082 39.511 38.460 -0.053 0.000 1.320 118 Y HN -0.008 nan 8.280 nan 0.000 0.446 119 K N 7.679 127.607 120.400 -0.787 0.000 2.378 119 K HA 0.493 4.810 4.320 -0.004 0.000 0.252 119 K C -2.726 173.240 176.600 -1.055 0.000 0.931 119 K CA -1.951 53.891 56.287 -0.742 0.000 0.794 119 K CB 2.492 34.824 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 2.498 121 A HA 0.199 4.517 4.320 -0.004 0.000 0.287 121 A C 1.391 178.942 177.584 -0.054 0.000 1.000 121 A CA 0.882 52.927 52.037 0.014 0.000 1.036 121 A CB -2.197 16.811 19.000 0.013 0.000 0.842 121 A HN 0.911 nan 8.150 nan 0.000 0.474 122 G N 1.333 110.096 108.800 -0.062 0.000 2.395 122 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.300 122 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.300 122 G C -0.078 174.716 174.900 -0.177 0.000 0.998 122 G CA 1.008 46.039 45.100 -0.114 0.000 1.046 122 G HN 0.856 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 4.548 4.550 -0.004 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