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 2dpd_1_B DATA FIRST_RESID 6 DATA SEQUENCE RSSTGFLVKQ RAFLKLYMIT MTEQERLYGL KLLEVLRSEF KEIGFKPNHT DATA SEQUENCE EVYRSLHELL DDGILKQIKV KKEGAKLQEV VLYQFKDYEA AKLYKKQLKV DATA SEQUENCE ELDRSKKLIE KALSDNF 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.308 176.300 0.013 0.000 0.893 6 R CA 0.000 56.105 56.100 0.009 0.000 0.921 6 R CB 0.000 30.304 30.300 0.007 0.000 0.687 7 S N 1.093 116.803 115.700 0.017 0.000 2.880 7 S HA 0.311 4.781 4.470 -0.000 0.000 0.308 7 S C 0.173 174.789 174.600 0.026 0.000 1.195 7 S CA -0.241 57.973 58.200 0.023 0.000 0.866 7 S CB 1.261 64.477 63.200 0.027 0.000 1.254 7 S HN 0.707 nan 8.310 nan 0.000 0.571 8 S N 0.732 116.453 115.700 0.034 0.000 3.048 8 S HA 0.180 4.650 4.470 -0.000 0.000 0.254 8 S C 1.138 175.772 174.600 0.057 0.000 1.084 8 S CA 0.613 58.838 58.200 0.043 0.000 1.195 8 S CB -2.000 61.231 63.200 0.051 0.000 0.870 8 S HN 2.150 nan 8.310 nan 0.000 0.483 9 T N -3.772 110.809 114.554 0.044 0.000 8.547 9 T HA -0.300 4.050 4.350 -0.000 0.000 0.354 9 T C 1.687 176.438 174.700 0.085 0.000 1.814 9 T CA 1.450 63.578 62.100 0.048 0.000 2.663 9 T CB -2.636 66.246 68.868 0.024 0.000 2.776 9 T HN 2.187 nan 8.240 nan 0.000 1.256 10 G N 0.240 109.095 108.800 0.091 0.000 2.198 10 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 10 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 10 G C 0.026 175.012 174.900 0.144 0.000 1.025 10 G CA 0.450 45.605 45.100 0.091 0.000 0.769 10 G HN 1.028 nan 8.290 nan 0.000 0.507 11 F N -0.229 119.720 119.950 -0.002 0.000 2.220 11 F HA 0.739 5.266 4.527 -0.000 0.000 0.203 11 F C 1.366 177.163 175.800 -0.006 0.000 0.733 11 F CA -0.794 57.203 58.000 -0.005 0.000 1.109 11 F CB -0.076 38.918 39.000 -0.009 0.000 2.166 11 F HN 0.076 nan 8.300 nan 0.000 0.659 12 L N 0.981 121.848 121.223 -0.593 0.000 2.456 12 L HA 0.272 4.612 4.340 -0.000 0.000 0.257 12 L C -0.217 176.561 176.870 -0.153 0.000 1.162 12 L CA -0.875 53.666 54.840 -0.499 0.000 0.808 12 L CB 0.892 42.536 42.059 -0.693 0.000 1.136 12 L HN 0.242 nan 8.230 nan 0.000 0.466 13 V N 2.985 122.826 119.914 -0.121 0.000 2.694 13 V HA -0.001 4.119 4.120 -0.000 0.000 0.306 13 V C 0.416 176.501 176.094 -0.015 0.000 1.054 13 V CA -0.246 62.034 62.300 -0.034 0.000 1.161 13 V CB 0.435 32.261 31.823 0.005 0.000 0.916 13 V HN 0.552 nan 8.190 nan 0.000 0.490 14 K N 4.830 125.245 120.400 0.024 0.000 2.219 14 K HA 0.124 4.444 4.320 -0.000 0.000 0.258 14 K C 0.932 177.547 176.600 0.024 0.000 1.008 14 K CA -0.061 56.242 56.287 0.026 0.000 0.928 14 K CB 0.599 33.130 32.500 0.052 0.000 0.983 14 K HN 0.819 nan 8.250 nan 0.000 0.484 15 Q N 1.425 121.214 119.800 -0.018 0.000 2.061 15 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 15 Q C 1.838 177.896 176.000 0.096 0.000 0.984 15 Q CA 1.992 57.775 55.803 -0.034 0.000 0.846 15 Q CB 0.103 28.801 28.738 -0.066 0.000 0.902 15 Q HN 0.481 nan 8.270 nan 0.000 0.421 16 R N -0.114 120.440 120.500 0.089 0.000 2.152 16 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 16 R C 1.966 178.362 176.300 0.159 0.000 1.117 16 R CA 1.345 57.514 56.100 0.115 0.000 0.981 16 R CB -0.824 29.528 30.300 0.087 0.000 0.870 16 R HN 0.160 nan 8.270 nan 0.000 0.451 17 A N 0.919 123.835 122.820 0.160 0.000 1.873 17 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 17 A C 2.055 179.724 177.584 0.141 0.000 1.186 17 A CA 1.057 53.189 52.037 0.159 0.000 0.616 17 A CB -0.755 18.309 19.000 0.107 0.000 0.823 17 A HN 0.368 nan 8.150 nan 0.000 0.442 18 F N 0.880 120.838 119.950 0.012 0.000 2.063 18 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 18 F C 1.998 177.895 175.800 0.163 0.000 1.109 18 F CA 2.145 60.170 58.000 0.042 0.000 1.212 18 F CB -0.271 38.697 39.000 -0.053 0.000 0.973 18 F HN 0.165 nan 8.300 nan 0.000 0.480 19 L N -0.142 121.315 121.223 0.391 0.000 1.994 19 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 19 L C 2.482 179.464 176.870 0.187 0.000 1.071 19 L CA 1.665 56.680 54.840 0.293 0.000 0.745 19 L CB -0.917 41.265 42.059 0.205 0.000 0.892 19 L HN 0.034 nan 8.230 nan 0.000 0.431 20 K N -0.064 120.432 120.400 0.159 0.000 2.044 20 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 20 K C 2.042 178.714 176.600 0.120 0.000 1.049 20 K CA 1.546 57.931 56.287 0.162 0.000 0.927 20 K CB -0.465 32.213 32.500 0.297 0.000 0.713 20 K HN 0.061 nan 8.250 nan 0.000 0.443 21 L N 0.774 122.006 121.223 0.015 0.000 1.951 21 L HA -0.276 4.064 4.340 -0.000 0.000 0.222 21 L C 2.021 178.834 176.870 -0.095 0.000 1.078 21 L CA 1.885 56.649 54.840 -0.127 0.000 0.778 21 L CB -1.007 40.879 42.059 -0.289 0.000 0.893 21 L HN 0.188 nan 8.230 nan 0.000 0.436 22 Y N -1.134 119.104 120.300 -0.103 0.000 2.139 22 Y HA -0.373 4.177 4.550 -0.000 0.000 0.282 22 Y C 2.510 178.403 175.900 -0.013 0.000 1.179 22 Y CA 2.221 60.292 58.100 -0.048 0.000 1.161 22 Y CB -0.439 38.020 38.460 -0.002 0.000 0.970 22 Y HN 0.268 nan 8.280 nan 0.000 0.511 23 M N -0.703 118.974 119.600 0.128 0.000 2.080 23 M HA -0.221 4.258 4.480 -0.000 0.000 0.260 23 M C 2.071 178.393 176.300 0.036 0.000 1.068 23 M CA 1.740 57.064 55.300 0.040 0.000 1.109 23 M CB -0.617 31.964 32.600 -0.032 0.000 1.342 23 M HN 0.195 nan 8.290 nan 0.000 0.405 24 I N -0.691 119.929 120.570 0.083 0.000 2.163 24 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 24 I C 2.179 178.417 176.117 0.201 0.000 1.085 24 I CA 1.672 63.080 61.300 0.180 0.000 1.347 24 I CB -0.696 37.435 38.000 0.219 0.000 1.044 24 I HN 0.354 nan 8.210 nan 0.000 0.408 25 T N 0.142 114.751 114.554 0.092 0.000 2.746 25 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 25 T C 1.864 176.615 174.700 0.084 0.000 1.039 25 T CA 1.435 63.578 62.100 0.072 0.000 1.142 25 T CB -0.276 68.567 68.868 -0.042 0.000 0.866 25 T HN 0.208 nan 8.240 nan 0.000 0.444 26 M N 1.148 120.788 119.600 0.066 0.000 2.229 26 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 26 M C 2.469 178.786 176.300 0.029 0.000 1.063 26 M CA 1.201 56.532 55.300 0.051 0.000 1.114 26 M CB -0.599 32.032 32.600 0.052 0.000 1.387 26 M HN 0.198 nan 8.290 nan 0.000 0.420 27 T N -0.080 114.470 114.554 -0.006 0.000 2.720 27 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 27 T C 1.502 176.218 174.700 0.026 0.000 1.037 27 T CA 1.525 63.558 62.100 -0.112 0.000 1.144 27 T CB -0.351 68.232 68.868 -0.476 0.000 0.864 27 T HN 0.487 nan 8.240 nan 0.000 0.444 28 E N 0.846 121.175 120.200 0.214 0.000 2.130 28 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 28 E C 2.373 179.040 176.600 0.112 0.000 0.998 28 E CA 1.335 57.889 56.400 0.257 0.000 0.806 28 E CB -0.079 29.766 29.700 0.241 0.000 0.738 28 E HN 0.606 nan 8.360 nan 0.000 0.459 29 Q N -0.806 119.037 119.800 0.072 0.000 2.390 29 Q HA 0.113 4.453 4.340 -0.000 0.000 0.216 29 Q C 0.460 176.477 176.000 0.029 0.000 0.916 29 Q CA 0.312 56.141 55.803 0.043 0.000 0.911 29 Q CB 0.750 29.509 28.738 0.035 0.000 1.035 29 Q HN -0.067 nan 8.270 nan 0.000 0.541 30 E N -0.158 120.057 120.200 0.025 0.000 2.433 30 E HA 0.379 4.729 4.350 -0.000 0.000 0.273 30 E C -1.443 175.169 176.600 0.020 0.000 0.950 30 E CA -0.787 55.625 56.400 0.021 0.000 0.796 30 E CB 1.441 31.150 29.700 0.015 0.000 1.330 30 E HN -0.104 nan 8.360 nan 0.000 0.455 31 R N 1.636 122.157 120.500 0.034 0.000 2.254 31 R HA 0.511 4.851 4.340 -0.000 0.000 0.318 31 R C -0.682 175.665 176.300 0.078 0.000 1.031 31 R CA -0.289 55.844 56.100 0.054 0.000 0.905 31 R CB 0.366 30.706 30.300 0.067 0.000 1.050 31 R HN 0.436 nan 8.270 nan 0.000 0.456 32 L N 4.537 125.816 121.223 0.095 0.000 2.333 32 L HA 0.584 4.924 4.340 -0.000 0.000 0.263 32 L C -0.934 176.088 176.870 0.252 0.000 1.014 32 L CA -1.208 53.676 54.840 0.073 0.000 0.820 32 L CB 1.785 43.834 42.059 -0.017 0.000 1.352 32 L HN 0.663 nan 8.230 nan 0.000 0.421 33 Y N -1.541 118.854 120.300 0.160 0.000 2.665 33 Y HA 0.694 5.244 4.550 -0.000 0.000 0.336 33 Y C 0.939 176.951 175.900 0.187 0.000 1.085 33 Y CA -0.674 57.575 58.100 0.249 0.000 1.096 33 Y CB 0.829 39.389 38.460 0.166 0.000 1.301 33 Y HN 0.528 nan 8.280 nan 0.000 0.493 34 G N 0.962 110.038 108.800 0.459 0.000 2.545 34 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 34 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 34 G C 1.179 176.004 174.900 -0.125 0.000 1.218 34 G CA 1.293 46.423 45.100 0.050 0.000 0.787 34 G HN 0.618 nan 8.290 nan 0.000 0.571 35 L N 0.586 121.861 121.223 0.086 0.000 2.131 35 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 35 L C 2.729 179.509 176.870 -0.150 0.000 1.092 35 L CA 1.923 56.783 54.840 0.033 0.000 0.759 35 L CB -0.769 41.443 42.059 0.254 0.000 0.903 35 L HN 0.278 nan 8.230 nan 0.000 0.435 36 K N 0.822 120.889 120.400 -0.556 0.000 1.978 36 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 36 K C 2.099 178.508 176.600 -0.320 0.000 1.049 36 K CA 1.671 57.601 56.287 -0.594 0.000 0.939 36 K CB -0.896 30.942 32.500 -1.104 0.000 0.721 36 K HN 0.096 nan 8.250 nan 0.000 0.441 37 L N 0.553 121.599 121.223 -0.296 0.000 2.051 37 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 37 L C 2.206 178.992 176.870 -0.140 0.000 1.076 37 L CA 1.796 56.537 54.840 -0.166 0.000 0.758 37 L CB -0.697 41.288 42.059 -0.123 0.000 0.890 37 L HN 0.411 nan 8.230 nan 0.000 0.433 38 L N -0.454 120.673 121.223 -0.159 0.000 2.012 38 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 38 L C 2.436 179.233 176.870 -0.121 0.000 1.073 38 L CA 1.857 56.613 54.840 -0.139 0.000 0.748 38 L CB -0.845 41.133 42.059 -0.136 0.000 0.891 38 L HN 0.310 nan 8.230 nan 0.000 0.431 39 E N -0.490 119.643 120.200 -0.112 0.000 2.106 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 39 E C 2.337 178.883 176.600 -0.090 0.000 0.984 39 E CA 1.446 57.792 56.400 -0.089 0.000 0.806 39 E CB -0.552 29.107 29.700 -0.068 0.000 0.750 39 E HN 0.442 nan 8.360 nan 0.000 0.458 40 V N 1.604 121.459 119.914 -0.099 0.000 2.332 40 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 40 V C 2.543 178.581 176.094 -0.093 0.000 1.055 40 V CA 1.483 63.729 62.300 -0.089 0.000 1.038 40 V CB -0.601 31.172 31.823 -0.084 0.000 0.651 40 V HN 0.193 nan 8.190 nan 0.000 0.450 41 L N -0.852 120.318 121.223 -0.089 0.000 2.027 41 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 41 L C 2.828 179.676 176.870 -0.038 0.000 1.074 41 L CA 1.547 56.360 54.840 -0.046 0.000 0.745 41 L CB -0.611 41.416 42.059 -0.052 0.000 0.898 41 L HN 0.202 nan 8.230 nan 0.000 0.433 42 R N -0.393 120.039 120.500 -0.114 0.000 2.096 42 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 42 R C 2.645 178.900 176.300 -0.076 0.000 1.139 42 R CA 1.921 57.942 56.100 -0.131 0.000 0.952 42 R CB -0.523 29.703 30.300 -0.123 0.000 0.854 42 R HN 0.338 nan 8.270 nan 0.000 0.436 43 S N 0.604 116.260 115.700 -0.074 0.000 2.344 43 S HA -0.231 4.239 4.470 -0.000 0.000 0.217 43 S C 1.866 176.411 174.600 -0.092 0.000 1.033 43 S CA 1.642 59.801 58.200 -0.069 0.000 1.017 43 S CB -0.247 62.912 63.200 -0.068 0.000 0.941 43 S HN 0.366 nan 8.310 nan 0.000 0.430 44 E N -0.881 119.228 120.200 -0.151 0.000 2.169 44 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 44 E C 1.488 177.835 176.600 -0.422 0.000 1.016 44 E CA 1.883 58.097 56.400 -0.311 0.000 0.817 44 E CB -0.189 29.244 29.700 -0.445 0.000 0.736 44 E HN 0.713 nan 8.360 nan 0.000 0.462 45 F N -0.212 119.708 119.950 -0.050 0.000 2.582 45 F HA 0.156 4.683 4.527 -0.000 0.000 0.290 45 F C 2.060 177.854 175.800 -0.011 0.000 1.115 45 F CA 0.231 58.233 58.000 0.003 0.000 1.445 45 F CB -0.073 38.959 39.000 0.053 0.000 1.126 45 F HN -0.158 nan 8.300 nan 0.000 0.574 46 K N 0.970 121.420 120.400 0.083 0.000 2.169 46 K HA -0.372 3.947 4.320 -0.000 0.000 0.213 46 K C 1.981 178.612 176.600 0.052 0.000 1.050 46 K CA 2.368 58.679 56.287 0.039 0.000 0.935 46 K CB -0.233 32.265 32.500 -0.003 0.000 0.722 46 K HN 0.386 nan 8.250 nan 0.000 0.468 47 E N 0.018 120.247 120.200 0.048 0.000 2.001 47 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 47 E C 2.078 178.724 176.600 0.077 0.000 1.002 47 E CA 1.574 58.001 56.400 0.046 0.000 0.819 47 E CB -0.152 29.565 29.700 0.028 0.000 0.769 47 E HN 0.270 nan 8.360 nan 0.000 0.454 48 I N -0.165 120.478 120.570 0.123 0.000 2.229 48 I HA -0.288 3.882 4.170 -0.000 0.000 0.250 48 I C 1.727 177.921 176.117 0.129 0.000 1.096 48 I CA 2.090 63.480 61.300 0.150 0.000 1.358 48 I CB -0.224 37.933 38.000 0.262 0.000 1.047 48 I HN 0.590 nan 8.210 nan 0.000 0.422 49 G N -1.336 107.553 108.800 0.147 0.000 2.159 49 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.170 49 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.170 49 G C 0.205 175.181 174.900 0.128 0.000 1.007 49 G CA -0.196 44.965 45.100 0.102 0.000 0.672 49 G HN 0.207 nan 8.290 nan 0.000 0.507 50 F N 3.294 123.234 119.950 -0.017 0.000 2.404 50 F HA 0.642 5.169 4.527 -0.000 0.000 0.358 50 F C 0.415 176.172 175.800 -0.072 0.000 1.120 50 F CA -1.789 56.134 58.000 -0.128 0.000 1.144 50 F CB 0.710 39.496 39.000 -0.358 0.000 1.133 50 F HN 0.150 nan 8.300 nan 0.000 0.495 51 K N 7.999 128.220 120.400 -0.299 0.000 2.540 51 K HA 0.435 4.755 4.320 -0.000 0.000 0.218 51 K C -3.086 173.278 176.600 -0.394 0.000 1.017 51 K CA -1.610 54.440 56.287 -0.396 0.000 1.029 51 K CB 0.982 33.392 32.500 -0.151 0.000 1.348 51 K HN 0.347 nan 8.250 nan 0.000 0.508 52 P HA 0.030 nan 4.420 nan 0.000 0.274 52 P C -0.979 176.230 177.300 -0.152 0.000 1.237 52 P CA -0.416 62.504 63.100 -0.301 0.000 0.793 52 P CB 0.699 32.179 31.700 -0.367 0.000 0.977 53 N N -0.436 118.231 118.700 -0.056 0.000 2.478 53 N HA 0.061 4.801 4.740 -0.000 0.000 0.275 53 N C 1.452 176.945 175.510 -0.028 0.000 1.221 53 N CA -0.459 52.585 53.050 -0.012 0.000 0.979 53 N CB 0.039 38.529 38.487 0.005 0.000 1.202 53 N HN 0.471 nan 8.380 nan 0.000 0.564 54 H N -2.102 116.936 119.070 -0.054 0.000 2.403 54 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 54 H C 1.390 176.677 175.328 -0.068 0.000 1.059 54 H CA 1.912 57.894 56.048 -0.110 0.000 1.363 54 H CB -0.867 28.874 29.762 -0.035 0.000 1.410 54 H HN 0.692 nan 8.280 nan 0.000 0.528 55 T N -0.366 113.763 114.554 -0.708 0.000 2.915 55 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 55 T C 1.899 176.529 174.700 -0.117 0.000 1.071 55 T CA 1.493 63.385 62.100 -0.347 0.000 1.132 55 T CB -0.150 68.498 68.868 -0.368 0.000 0.878 55 T HN 0.294 nan 8.240 nan 0.000 0.479 56 E N 0.711 120.842 120.200 -0.116 0.000 2.047 56 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 56 E C 2.209 178.779 176.600 -0.050 0.000 0.987 56 E CA 1.206 57.579 56.400 -0.045 0.000 0.799 56 E CB -0.855 28.838 29.700 -0.011 0.000 0.752 56 E HN 0.368 nan 8.360 nan 0.000 0.449 57 V N 0.219 120.070 119.914 -0.105 0.000 2.282 57 V HA -0.311 3.808 4.120 -0.000 0.000 0.249 57 V C 2.036 178.027 176.094 -0.171 0.000 1.057 57 V CA 2.227 64.432 62.300 -0.158 0.000 1.032 57 V CB -0.665 31.001 31.823 -0.262 0.000 0.645 57 V HN 0.418 nan 8.190 nan 0.000 0.447 58 Y N -0.592 119.640 120.300 -0.114 0.000 2.352 58 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 58 Y C 2.740 178.394 175.900 -0.411 0.000 1.136 58 Y CA 0.972 58.921 58.100 -0.252 0.000 1.227 58 Y CB -0.082 38.320 38.460 -0.097 0.000 0.991 58 Y HN 0.122 nan 8.280 nan 0.000 0.545 59 R N -0.155 120.336 120.500 -0.016 0.000 2.064 59 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 59 R C 2.419 178.713 176.300 -0.010 0.000 1.144 59 R CA 1.678 57.790 56.100 0.020 0.000 0.932 59 R CB -0.562 29.766 30.300 0.047 0.000 0.833 59 R HN 0.204 nan 8.270 nan 0.000 0.429 60 S N 1.428 117.117 115.700 -0.018 0.000 2.381 60 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 60 S C 1.907 176.467 174.600 -0.068 0.000 1.052 60 S CA 1.364 59.557 58.200 -0.011 0.000 1.068 60 S CB -0.394 62.809 63.200 0.005 0.000 0.918 60 S HN 0.104 nan 8.310 nan 0.000 0.448 61 L N 1.232 122.354 121.223 -0.169 0.000 2.012 61 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 61 L C 2.164 178.986 176.870 -0.080 0.000 1.073 61 L CA 1.811 56.481 54.840 -0.282 0.000 0.748 61 L CB -1.292 40.505 42.059 -0.436 0.000 0.891 61 L HN 0.471 nan 8.230 nan 0.000 0.431 62 H N -1.557 117.560 119.070 0.077 0.000 2.462 62 H HA -0.067 4.489 4.556 -0.000 0.000 0.292 62 H C 1.995 177.357 175.328 0.057 0.000 1.049 62 H CA 0.668 56.778 56.048 0.103 0.000 1.334 62 H CB 0.253 30.081 29.762 0.109 0.000 1.404 62 H HN 0.464 nan 8.280 nan 0.000 0.544 63 E N 1.153 121.428 120.200 0.126 0.000 2.007 63 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 63 E C 2.092 178.706 176.600 0.024 0.000 0.999 63 E CA 0.972 57.405 56.400 0.056 0.000 0.811 63 E CB -0.165 29.549 29.700 0.024 0.000 0.762 63 E HN 0.395 nan 8.360 nan 0.000 0.450 64 L N 1.053 122.276 121.223 0.000 0.000 2.197 64 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 64 L C 2.428 179.328 176.870 0.050 0.000 1.095 64 L CA 0.775 55.611 54.840 -0.006 0.000 0.764 64 L CB -0.383 41.663 42.059 -0.022 0.000 0.897 64 L HN 0.220 nan 8.230 nan 0.000 0.436 65 L N -0.783 120.500 121.223 0.101 0.000 2.007 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 65 L C 2.203 179.128 176.870 0.091 0.000 1.073 65 L CA 1.291 56.218 54.840 0.144 0.000 0.744 65 L CB -0.585 41.607 42.059 0.222 0.000 0.898 65 L HN 0.275 nan 8.230 nan 0.000 0.435 66 D N -0.046 120.399 120.400 0.076 0.000 2.219 66 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 66 D C 1.419 177.731 176.300 0.020 0.000 0.970 66 D CA 0.999 55.026 54.000 0.046 0.000 0.851 66 D CB -0.232 40.593 40.800 0.042 0.000 0.943 66 D HN 0.301 nan 8.370 nan 0.000 0.488 67 D N -0.207 120.194 120.400 0.001 0.000 2.378 67 D HA 0.056 4.696 4.640 -0.000 0.000 0.227 67 D C 1.588 177.886 176.300 -0.004 0.000 1.012 67 D CA 0.715 54.696 54.000 -0.032 0.000 0.905 67 D CB -0.064 40.673 40.800 -0.105 0.000 0.895 67 D HN 0.253 nan 8.370 nan 0.000 0.532 68 G N 0.734 109.553 108.800 0.032 0.000 2.168 68 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 68 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 68 G C 1.056 176.004 174.900 0.081 0.000 0.997 68 G CA 0.553 45.687 45.100 0.056 0.000 0.708 68 G HN 0.336 nan 8.290 nan 0.000 0.520 69 I N -0.312 120.309 120.570 0.085 0.000 2.193 69 I HA 0.209 4.379 4.170 -0.000 0.000 0.240 69 I C 1.776 178.034 176.117 0.235 0.000 1.084 69 I CA 1.318 62.710 61.300 0.154 0.000 1.365 69 I CB -0.176 37.913 38.000 0.148 0.000 1.064 69 I HN 0.304 nan 8.210 nan 0.000 0.410 70 L N -0.233 121.098 121.223 0.180 0.000 2.286 70 L HA 0.488 4.828 4.340 -0.000 0.000 0.265 70 L C -0.427 176.561 176.870 0.198 0.000 1.012 70 L CA -0.886 54.066 54.840 0.187 0.000 0.818 70 L CB 1.478 43.618 42.059 0.135 0.000 1.337 70 L HN 0.019 nan 8.230 nan 0.000 0.438 71 K N 0.054 120.576 120.400 0.203 0.000 2.477 71 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 71 K C -1.450 175.223 176.600 0.122 0.000 0.952 71 K CA -1.010 55.374 56.287 0.162 0.000 0.826 71 K CB 1.970 34.533 32.500 0.106 0.000 1.331 71 K HN 0.410 nan 8.250 nan 0.000 0.437 72 Q N 1.405 121.215 119.800 0.017 0.000 2.340 72 Q HA 0.299 4.639 4.340 -0.000 0.000 0.249 72 Q C -0.392 175.536 176.000 -0.120 0.000 0.957 72 Q CA -0.542 55.153 55.803 -0.180 0.000 0.882 72 Q CB 0.935 29.572 28.738 -0.168 0.000 1.235 72 Q HN 0.442 nan 8.270 nan 0.000 0.439 73 I N 2.374 122.844 120.570 -0.167 0.000 2.476 73 I HA 0.218 4.388 4.170 -0.000 0.000 0.281 73 I C -0.616 175.435 176.117 -0.111 0.000 1.040 73 I CA -0.676 60.568 61.300 -0.094 0.000 1.094 73 I CB 1.385 39.355 38.000 -0.050 0.000 1.219 73 I HN 0.439 nan 8.210 nan 0.000 0.450 74 K N 5.447 125.792 120.400 -0.092 0.000 2.171 74 K HA 0.394 4.714 4.320 -0.000 0.000 0.274 74 K C 0.232 176.788 176.600 -0.073 0.000 1.110 74 K CA -0.131 56.101 56.287 -0.091 0.000 0.952 74 K CB 0.580 33.035 32.500 -0.076 0.000 1.309 74 K HN 0.539 nan 8.250 nan 0.000 0.414 75 V N -0.901 118.964 119.914 -0.082 0.000 3.285 75 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 75 V C -0.529 175.515 176.094 -0.084 0.000 1.247 75 V CA -1.095 61.165 62.300 -0.067 0.000 1.035 75 V CB 1.643 33.436 31.823 -0.050 0.000 1.223 75 V HN 0.404 nan 8.190 nan 0.000 0.475 76 K N 0.915 121.274 120.400 -0.068 0.000 2.827 76 K HA 0.360 4.680 4.320 -0.000 0.000 0.186 76 K C -0.781 175.785 176.600 -0.056 0.000 1.093 76 K CA -0.261 55.984 56.287 -0.071 0.000 0.993 76 K CB 1.087 33.557 32.500 -0.051 0.000 1.199 76 K HN 0.700 nan 8.250 nan 0.000 0.598 77 K N 2.538 122.895 120.400 -0.071 0.000 2.349 77 K HA 0.070 4.390 4.320 -0.000 0.000 0.288 77 K C -0.447 176.136 176.600 -0.029 0.000 1.058 77 K CA 0.472 56.740 56.287 -0.031 0.000 0.953 77 K CB 0.646 33.147 32.500 0.002 0.000 0.997 77 K HN 0.444 nan 8.250 nan 0.000 0.477 78 E N 2.240 122.434 120.200 -0.010 0.000 3.076 78 E HA 0.342 4.692 4.350 -0.000 0.000 0.279 78 E C 0.784 177.389 176.600 0.007 0.000 0.945 78 E CA -0.066 56.330 56.400 -0.007 0.000 1.046 78 E CB 0.233 29.927 29.700 -0.011 0.000 2.828 78 E HN 0.799 nan 8.360 nan 0.000 0.582 79 G N 0.892 109.696 108.800 0.006 0.000 3.178 79 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.200 79 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.200 79 G C 0.418 175.321 174.900 0.005 0.000 1.831 79 G CA 0.112 45.218 45.100 0.009 0.000 1.470 79 G HN 0.716 nan 8.290 nan 0.000 0.591 80 A N 0.696 123.518 122.820 0.004 0.000 2.610 80 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 80 A C 0.498 178.082 177.584 -0.001 0.000 1.001 80 A CA 1.188 53.226 52.037 0.002 0.000 1.004 80 A CB 0.084 19.085 19.000 0.003 0.000 1.220 80 A HN 1.035 nan 8.150 nan 0.000 0.507 81 K N -1.353 119.045 120.400 -0.003 0.000 1.998 81 K HA 0.772 5.092 4.320 -0.000 0.000 0.250 81 K C -1.684 174.909 176.600 -0.012 0.000 0.935 81 K CA -0.857 55.426 56.287 -0.007 0.000 0.795 81 K CB 0.613 33.108 32.500 -0.008 0.000 1.581 81 K HN 0.470 nan 8.250 nan 0.000 0.493 82 L N 1.281 122.494 121.223 -0.017 0.000 2.628 82 L HA 0.344 4.684 4.340 -0.000 0.000 0.258 82 L C -1.767 175.085 176.870 -0.030 0.000 1.027 82 L CA 0.187 55.013 54.840 -0.023 0.000 0.910 82 L CB 1.255 43.302 42.059 -0.018 0.000 1.157 82 L HN 0.775 nan 8.230 nan 0.000 0.452 83 Q N 3.029 122.803 119.800 -0.043 0.000 2.280 83 Q HA 0.352 4.692 4.340 -0.000 0.000 0.259 83 Q C -1.372 174.575 176.000 -0.089 0.000 0.964 83 Q CA -0.514 55.255 55.803 -0.057 0.000 0.844 83 Q CB 1.903 30.611 28.738 -0.050 0.000 1.334 83 Q HN 0.676 nan 8.270 nan 0.000 0.423 84 E N 2.101 122.250 120.200 -0.086 0.000 2.351 84 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 84 E C -0.548 175.958 176.600 -0.158 0.000 1.031 84 E CA 0.037 56.373 56.400 -0.106 0.000 0.911 84 E CB 0.942 30.596 29.700 -0.078 0.000 0.986 84 E HN 0.400 nan 8.360 nan 0.000 0.446 85 V N 0.957 120.736 119.914 -0.225 0.000 2.823 85 V HA 0.420 4.540 4.120 -0.000 0.000 0.312 85 V C -0.255 175.702 176.094 -0.228 0.000 1.072 85 V CA -1.219 60.864 62.300 -0.361 0.000 0.937 85 V CB 1.883 33.223 31.823 -0.805 0.000 1.013 85 V HN 0.313 nan 8.190 nan 0.000 0.430 86 V N 4.017 123.844 119.914 -0.145 0.000 2.259 86 V HA 0.384 4.504 4.120 -0.000 0.000 0.267 86 V C 0.086 176.082 176.094 -0.163 0.000 1.051 86 V CA -0.287 61.917 62.300 -0.160 0.000 0.830 86 V CB 0.355 32.062 31.823 -0.194 0.000 1.080 86 V HN 0.710 nan 8.190 nan 0.000 0.467 87 L N 4.236 125.406 121.223 -0.088 0.000 2.426 87 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 87 L C -0.403 176.403 176.870 -0.107 0.000 1.169 87 L CA -0.007 54.859 54.840 0.044 0.000 0.836 87 L CB 0.358 42.460 42.059 0.071 0.000 1.112 87 L HN 0.463 nan 8.230 nan 0.000 0.465 88 Y N 0.975 121.309 120.300 0.057 0.000 2.387 88 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 88 Y C 0.249 176.107 175.900 -0.070 0.000 1.067 88 Y CA -0.778 57.325 58.100 0.005 0.000 1.114 88 Y CB 1.372 39.832 38.460 0.000 0.000 1.208 88 Y HN 0.502 nan 8.280 nan 0.000 0.458 89 Q N 0.609 120.453 119.800 0.072 0.000 2.495 89 Q HA 0.594 4.934 4.340 -0.000 0.000 0.283 89 Q C -1.604 174.372 176.000 -0.039 0.000 1.097 89 Q CA -1.009 54.769 55.803 -0.041 0.000 0.836 89 Q CB 1.462 30.215 28.738 0.025 0.000 1.426 89 Q HN 0.457 nan 8.270 nan 0.000 0.459 90 F N 1.216 121.233 119.950 0.112 0.000 2.495 90 F HA 0.195 4.722 4.527 -0.000 0.000 0.365 90 F C 1.299 177.168 175.800 0.116 0.000 1.090 90 F CA 0.018 58.098 58.000 0.134 0.000 1.235 90 F CB 0.968 40.058 39.000 0.150 0.000 1.119 90 F HN 0.716 nan 8.300 nan 0.000 0.562 91 K N 0.643 121.248 120.400 0.342 0.000 2.161 91 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 91 K C -0.160 176.563 176.600 0.205 0.000 1.035 91 K CA 0.601 57.017 56.287 0.215 0.000 0.970 91 K CB 0.242 32.840 32.500 0.164 0.000 0.866 91 K HN 0.550 nan 8.250 nan 0.000 0.461 92 D N -0.153 120.376 120.400 0.214 0.000 2.420 92 D HA 0.017 4.657 4.640 -0.000 0.000 0.255 92 D C -0.183 176.189 176.300 0.121 0.000 1.185 92 D CA -0.481 53.601 54.000 0.137 0.000 0.904 92 D CB 0.589 41.438 40.800 0.082 0.000 1.102 92 D HN 0.115 nan 8.370 nan 0.000 0.534 93 Y N 3.383 123.639 120.300 -0.074 0.000 2.352 93 Y HA -0.030 4.519 4.550 -0.000 0.000 0.292 93 Y C 1.548 177.321 175.900 -0.210 0.000 1.136 93 Y CA 1.597 59.504 58.100 -0.321 0.000 1.227 93 Y CB 0.399 38.581 38.460 -0.463 0.000 0.991 93 Y HN 0.440 nan 8.280 nan 0.000 0.545 94 E N -0.189 119.874 120.200 -0.229 0.000 2.047 94 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 94 E C 2.441 178.923 176.600 -0.197 0.000 0.987 94 E CA 0.952 57.207 56.400 -0.242 0.000 0.799 94 E CB -0.371 29.266 29.700 -0.105 0.000 0.752 94 E HN 0.493 nan 8.360 nan 0.000 0.449 95 A N 1.810 124.571 122.820 -0.097 0.000 1.927 95 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 95 A C 2.402 179.963 177.584 -0.038 0.000 1.185 95 A CA 2.189 54.199 52.037 -0.044 0.000 0.639 95 A CB -0.817 18.183 19.000 0.000 0.000 0.820 95 A HN 0.322 nan 8.150 nan 0.000 0.451 96 A N -0.681 122.086 122.820 -0.090 0.000 1.845 96 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 96 A C 2.096 179.596 177.584 -0.140 0.000 1.195 96 A CA 2.039 54.054 52.037 -0.037 0.000 0.616 96 A CB -0.547 18.437 19.000 -0.027 0.000 0.832 96 A HN 0.498 nan 8.150 nan 0.000 0.443 97 K N -1.041 119.108 120.400 -0.419 0.000 2.059 97 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 97 K C 1.842 178.348 176.600 -0.157 0.000 1.050 97 K CA 1.626 57.702 56.287 -0.351 0.000 0.927 97 K CB -0.376 31.846 32.500 -0.463 0.000 0.714 97 K HN 0.331 nan 8.250 nan 0.000 0.447 98 L N -0.109 121.049 121.223 -0.109 0.000 1.994 98 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 98 L C 2.050 178.942 176.870 0.036 0.000 1.071 98 L CA 1.704 56.522 54.840 -0.036 0.000 0.745 98 L CB -0.724 41.322 42.059 -0.021 0.000 0.892 98 L HN 0.253 nan 8.230 nan 0.000 0.431 99 Y N -0.054 120.204 120.300 -0.069 0.000 2.207 99 Y HA -0.360 4.190 4.550 -0.000 0.000 0.287 99 Y C 2.692 178.562 175.900 -0.050 0.000 1.156 99 Y CA 1.915 59.989 58.100 -0.043 0.000 1.182 99 Y CB 0.094 38.542 38.460 -0.021 0.000 0.979 99 Y HN 0.181 nan 8.280 nan 0.000 0.521 100 K N 0.475 120.824 120.400 -0.086 0.000 2.148 100 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 100 K C 1.930 178.419 176.600 -0.185 0.000 1.050 100 K CA 1.421 57.597 56.287 -0.184 0.000 0.942 100 K CB 0.011 32.447 32.500 -0.108 0.000 0.724 100 K HN 0.254 nan 8.250 nan 0.000 0.446 101 K N 0.312 120.637 120.400 -0.124 0.000 2.025 101 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 101 K C 2.248 178.785 176.600 -0.105 0.000 1.049 101 K CA 1.603 57.829 56.287 -0.101 0.000 0.933 101 K CB -0.075 32.382 32.500 -0.072 0.000 0.714 101 K HN 0.257 nan 8.250 nan 0.000 0.438 102 Q N 0.868 120.611 119.800 -0.096 0.000 2.062 102 Q HA -0.197 4.142 4.340 -0.000 0.000 0.209 102 Q C 2.196 178.101 176.000 -0.159 0.000 0.996 102 Q CA 1.586 57.335 55.803 -0.090 0.000 0.859 102 Q CB -0.377 28.351 28.738 -0.017 0.000 0.920 102 Q HN 0.287 nan 8.270 nan 0.000 0.415 103 L N 0.522 121.569 121.223 -0.294 0.000 2.201 103 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 103 L C 2.427 179.179 176.870 -0.196 0.000 1.105 103 L CA 0.885 55.548 54.840 -0.296 0.000 0.775 103 L CB -0.290 41.502 42.059 -0.445 0.000 0.913 103 L HN 0.132 nan 8.230 nan 0.000 0.440 104 K N 0.319 120.618 120.400 -0.168 0.000 2.026 104 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 104 K C 1.908 178.452 176.600 -0.094 0.000 1.048 104 K CA 1.570 57.782 56.287 -0.124 0.000 0.929 104 K CB -0.532 31.905 32.500 -0.104 0.000 0.713 104 K HN -0.010 nan 8.250 nan 0.000 0.439 105 V N 1.782 121.646 119.914 -0.085 0.000 2.287 105 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 105 V C 2.364 178.423 176.094 -0.059 0.000 1.053 105 V CA 2.152 64.415 62.300 -0.060 0.000 1.027 105 V CB -0.468 31.327 31.823 -0.047 0.000 0.646 105 V HN 0.435 nan 8.190 nan 0.000 0.447 106 E N -0.199 119.959 120.200 -0.070 0.000 2.033 106 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 106 E C 2.265 178.829 176.600 -0.060 0.000 1.011 106 E CA 1.548 57.912 56.400 -0.061 0.000 0.815 106 E CB -0.348 29.310 29.700 -0.069 0.000 0.755 106 E HN 0.499 nan 8.360 nan 0.000 0.451 107 L N 1.129 122.312 121.223 -0.068 0.000 2.079 107 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 107 L C 2.173 179.016 176.870 -0.046 0.000 1.081 107 L CA 1.087 55.897 54.840 -0.050 0.000 0.752 107 L CB -0.499 41.520 42.059 -0.066 0.000 0.896 107 L HN 0.067 nan 8.230 nan 0.000 0.433 108 D N -0.007 120.362 120.400 -0.051 0.000 2.084 108 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 108 D C 2.305 178.581 176.300 -0.040 0.000 0.990 108 D CA 1.101 55.076 54.000 -0.041 0.000 0.826 108 D CB -0.065 40.711 40.800 -0.039 0.000 0.971 108 D HN 0.163 nan 8.370 nan 0.000 0.453 109 R N 0.373 120.847 120.500 -0.044 0.000 2.096 109 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 109 R C 2.519 178.777 176.300 -0.070 0.000 1.139 109 R CA 1.444 57.516 56.100 -0.048 0.000 0.952 109 R CB -0.342 29.930 30.300 -0.046 0.000 0.854 109 R HN 0.022 nan 8.270 nan 0.000 0.436 110 S N 0.477 116.126 115.700 -0.086 0.000 2.365 110 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 110 S C 1.763 176.306 174.600 -0.094 0.000 1.039 110 S CA 1.611 59.737 58.200 -0.123 0.000 1.033 110 S CB -0.173 62.962 63.200 -0.109 0.000 0.887 110 S HN 0.313 nan 8.310 nan 0.000 0.447 111 K N 1.105 121.472 120.400 -0.054 0.000 2.020 111 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 111 K C 2.165 178.746 176.600 -0.033 0.000 1.050 111 K CA 1.596 57.863 56.287 -0.033 0.000 0.929 111 K CB -0.167 32.322 32.500 -0.018 0.000 0.714 111 K HN 0.150 nan 8.250 nan 0.000 0.443 112 K N 0.484 120.863 120.400 -0.034 0.000 2.020 112 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 112 K C 2.205 178.792 176.600 -0.023 0.000 1.050 112 K CA 1.901 58.174 56.287 -0.023 0.000 0.929 112 K CB -0.227 32.261 32.500 -0.021 0.000 0.714 112 K HN 0.150 nan 8.250 nan 0.000 0.443 113 L N 0.480 121.676 121.223 -0.045 0.000 1.971 113 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 113 L C 2.354 179.210 176.870 -0.023 0.000 1.072 113 L CA 1.134 55.948 54.840 -0.044 0.000 0.758 113 L CB -0.513 41.471 42.059 -0.125 0.000 0.889 113 L HN 0.184 nan 8.230 nan 0.000 0.433 114 I N -0.098 120.445 120.570 -0.044 0.000 2.163 114 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 114 I C 2.531 178.662 176.117 0.024 0.000 1.085 114 I CA 1.465 62.760 61.300 -0.009 0.000 1.347 114 I CB -0.676 37.310 38.000 -0.023 0.000 1.044 114 I HN 0.261 nan 8.210 nan 0.000 0.408 115 E N -0.163 120.045 120.200 0.013 0.000 2.150 115 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 115 E C 2.176 178.795 176.600 0.032 0.000 0.985 115 E CA 1.009 57.424 56.400 0.025 0.000 0.814 115 E CB -0.067 29.642 29.700 0.015 0.000 0.752 115 E HN 0.417 nan 8.360 nan 0.000 0.466 116 K N 0.798 121.212 120.400 0.023 0.000 2.025 116 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 116 K C 2.150 178.768 176.600 0.030 0.000 1.049 116 K CA 1.130 57.430 56.287 0.023 0.000 0.933 116 K CB -0.106 32.404 32.500 0.016 0.000 0.714 116 K HN 0.053 nan 8.250 nan 0.000 0.438 117 A N 1.575 124.419 122.820 0.041 0.000 1.908 117 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 117 A C 2.107 179.732 177.584 0.068 0.000 1.181 117 A CA 1.285 53.349 52.037 0.044 0.000 0.627 117 A CB -0.720 18.325 19.000 0.075 0.000 0.818 117 A HN 0.410 nan 8.150 nan 0.000 0.445 118 L N -0.467 120.831 121.223 0.125 0.000 2.275 118 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 118 L C 2.642 179.629 176.870 0.194 0.000 1.119 118 L CA 1.884 56.861 54.840 0.229 0.000 0.790 118 L CB -0.392 41.758 42.059 0.152 0.000 0.919 118 L HN 0.562 nan 8.230 nan 0.000 0.443 119 S N -0.580 115.176 115.700 0.094 0.000 2.371 119 S HA -0.113 4.357 4.470 -0.000 0.000 0.219 119 S C 1.452 176.069 174.600 0.029 0.000 1.040 119 S CA 0.832 59.070 58.200 0.063 0.000 0.958 119 S CB 0.098 63.321 63.200 0.038 0.000 0.860 119 S HN 0.426 nan 8.310 nan 0.000 0.487 120 D N 1.826 122.221 120.400 -0.008 0.000 2.078 120 D HA -0.071 4.569 4.640 -0.000 0.000 0.193 120 D C 1.588 177.817 176.300 -0.118 0.000 0.990 120 D CA 1.347 55.318 54.000 -0.048 0.000 0.827 120 D CB -0.923 39.847 40.800 -0.051 0.000 0.975 120 D HN 0.425 nan 8.370 nan 0.000 0.451 121 N N -0.807 117.750 118.700 -0.239 0.000 2.409 121 N HA 0.038 4.777 4.740 -0.000 0.000 0.179 121 N C -0.035 175.031 175.510 -0.740 0.000 1.032 121 N CA 0.522 53.248 53.050 -0.540 0.000 0.898 121 N CB 0.140 38.154 38.487 -0.789 0.000 0.971 121 N HN 0.099 nan 8.380 nan 0.000 0.441 122 F N 0.000 119.954 119.950 0.007 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 122 F CA 0.000 58.004 58.000 0.006 0.000 1.383 122 F CB 0.000 39.004 39.000 0.007 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574