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 3nfq_1_B DATA FIRST_RESID 8 DATA SEQUENCE DDLEQYLDEK ILRLKDEXNI AAQLDIDTLN KRIETGDTSL IAXQKVKLLP DATA SEQUENCE KVVSVLSKAN LADTILDNNL LQSVRIWLEP LPDGSLPSFE IQKSLFAALN DATA SEQUENCE DLPVKTEHLK ESGLGRVVIF YTKSKRVEAQ LARLAEKLIA EWT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.309 176.300 0.015 0.000 2.045 8 D CA 0.000 54.005 54.000 0.009 0.000 0.868 8 D CB 0.000 40.802 40.800 0.003 0.000 0.688 9 D N 0.640 121.048 120.400 0.013 0.000 2.216 9 D HA 0.035 4.674 4.640 -0.001 0.000 0.208 9 D C 2.025 178.349 176.300 0.040 0.000 0.960 9 D CA 0.317 54.329 54.000 0.020 0.000 0.861 9 D CB 0.562 41.364 40.800 0.004 0.000 0.985 9 D HN 0.161 nan 8.370 nan 0.000 0.493 10 L N 0.731 121.970 121.223 0.026 0.000 2.156 10 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 10 L C 2.083 179.010 176.870 0.095 0.000 1.095 10 L CA 1.203 56.069 54.840 0.044 0.000 0.770 10 L CB -0.040 42.021 42.059 0.002 0.000 0.914 10 L HN -0.182 nan 8.230 nan 0.000 0.439 11 E N 0.155 120.389 120.200 0.056 0.000 2.058 11 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 11 E C 2.219 178.849 176.600 0.050 0.000 0.997 11 E CA 1.592 58.019 56.400 0.045 0.000 0.801 11 E CB -0.149 29.564 29.700 0.022 0.000 0.746 11 E HN 0.563 nan 8.360 nan 0.000 0.450 12 Q N -1.451 118.383 119.800 0.057 0.000 2.167 12 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 12 Q C 1.859 177.900 176.000 0.068 0.000 0.970 12 Q CA 1.218 57.048 55.803 0.046 0.000 0.855 12 Q CB -0.161 28.600 28.738 0.039 0.000 0.911 12 Q HN 0.433 nan 8.270 nan 0.000 0.438 13 Y N 0.735 121.025 120.300 -0.017 0.000 2.163 13 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 13 Y C 1.706 177.593 175.900 -0.021 0.000 1.136 13 Y CA 1.280 59.369 58.100 -0.017 0.000 1.147 13 Y CB -0.087 38.364 38.460 -0.015 0.000 0.987 13 Y HN -0.003 nan 8.280 nan 0.000 0.509 14 L N 0.047 121.318 121.223 0.080 0.000 2.042 14 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 14 L C 2.102 178.906 176.870 -0.111 0.000 1.076 14 L CA 1.555 56.375 54.840 -0.032 0.000 0.749 14 L CB -0.713 41.378 42.059 0.053 0.000 0.893 14 L HN 0.232 nan 8.230 nan 0.000 0.432 15 D N -0.073 120.285 120.400 -0.071 0.000 2.092 15 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 15 D C 2.041 178.274 176.300 -0.112 0.000 0.994 15 D CA 1.358 55.312 54.000 -0.078 0.000 0.828 15 D CB -0.147 40.625 40.800 -0.046 0.000 0.963 15 D HN 0.226 nan 8.370 nan 0.000 0.450 16 E N 0.994 121.114 120.200 -0.133 0.000 2.130 16 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 16 E C 1.702 178.188 176.600 -0.190 0.000 0.998 16 E CA 1.433 57.744 56.400 -0.149 0.000 0.806 16 E CB 0.048 29.656 29.700 -0.154 0.000 0.738 16 E HN 0.025 nan 8.360 nan 0.000 0.459 17 K N -0.217 120.015 120.400 -0.280 0.000 2.031 17 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 17 K C 2.193 178.691 176.600 -0.170 0.000 1.049 17 K CA 0.890 57.017 56.287 -0.267 0.000 0.939 17 K CB -0.406 31.880 32.500 -0.357 0.000 0.717 17 K HN 0.210 nan 8.250 nan 0.000 0.438 18 I N 1.507 121.986 120.570 -0.152 0.000 2.286 18 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 18 I C 2.199 178.247 176.117 -0.115 0.000 1.115 18 I CA 1.067 62.291 61.300 -0.126 0.000 1.392 18 I CB -0.386 37.545 38.000 -0.115 0.000 1.065 18 I HN 0.024 nan 8.210 nan 0.000 0.418 19 L N -0.717 120.443 121.223 -0.106 0.000 2.141 19 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 19 L C 2.617 179.439 176.870 -0.079 0.000 1.094 19 L CA 0.930 55.718 54.840 -0.087 0.000 0.763 19 L CB -0.467 41.548 42.059 -0.073 0.000 0.908 19 L HN 0.149 nan 8.230 nan 0.000 0.437 20 R N 0.157 120.604 120.500 -0.088 0.000 2.073 20 R HA -0.194 4.145 4.340 -0.001 0.000 0.234 20 R C 2.269 178.529 176.300 -0.066 0.000 1.134 20 R CA 1.350 57.407 56.100 -0.072 0.000 0.952 20 R CB -0.252 29.998 30.300 -0.084 0.000 0.850 20 R HN 0.153 nan 8.270 nan 0.000 0.433 21 L N 1.472 122.644 121.223 -0.085 0.000 2.017 21 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 21 L C 2.175 178.985 176.870 -0.100 0.000 1.073 21 L CA 1.962 56.748 54.840 -0.090 0.000 0.745 21 L CB -0.572 41.417 42.059 -0.117 0.000 0.894 21 L HN 0.126 nan 8.230 nan 0.000 0.432 22 K N -0.761 119.574 120.400 -0.108 0.000 2.074 22 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 22 K C 1.746 178.311 176.600 -0.058 0.000 1.048 22 K CA 2.035 58.259 56.287 -0.105 0.000 0.926 22 K CB -0.204 32.238 32.500 -0.098 0.000 0.713 22 K HN 0.404 nan 8.250 nan 0.000 0.444 23 D N 0.715 121.090 120.400 -0.040 0.000 2.117 23 D HA -0.078 4.561 4.640 -0.001 0.000 0.198 23 D C 0.449 176.757 176.300 0.014 0.000 0.982 23 D CA 0.866 54.859 54.000 -0.013 0.000 0.828 23 D CB -0.133 40.657 40.800 -0.017 0.000 0.967 23 D HN 0.392 nan 8.370 nan 0.000 0.464 27 I N 2.020 122.647 120.570 0.095 0.000 2.163 27 I HA -0.199 3.970 4.170 -0.001 0.000 0.243 27 I C 2.395 178.551 176.117 0.065 0.000 1.085 27 I CA 1.747 63.085 61.300 0.064 0.000 1.347 27 I CB -0.190 37.838 38.000 0.048 0.000 1.044 27 I HN 0.173 nan 8.210 nan 0.000 0.408 28 A N 0.640 123.525 122.820 0.108 0.000 1.940 28 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 28 A C 2.496 180.054 177.584 -0.043 0.000 1.176 28 A CA 2.036 54.100 52.037 0.046 0.000 0.631 28 A CB -0.807 18.264 19.000 0.118 0.000 0.814 28 A HN 0.464 nan 8.150 nan 0.000 0.446 29 A N -0.941 121.892 122.820 0.022 0.000 1.929 29 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 29 A C 2.092 179.662 177.584 -0.024 0.000 1.176 29 A CA 1.463 53.468 52.037 -0.054 0.000 0.628 29 A CB -0.438 18.616 19.000 0.091 0.000 0.816 29 A HN 0.645 nan 8.150 nan 0.000 0.444 30 Q N -0.289 119.519 119.800 0.013 0.000 2.079 30 Q HA -0.027 4.312 4.340 -0.001 0.000 0.200 30 Q C 1.995 177.988 176.000 -0.012 0.000 0.974 30 Q CA 1.347 57.153 55.803 0.005 0.000 0.840 30 Q CB -0.317 28.430 28.738 0.016 0.000 0.898 30 Q HN 0.644 nan 8.270 nan 0.000 0.430 31 L N 0.683 121.897 121.223 -0.016 0.000 2.083 31 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 31 L C 1.697 178.543 176.870 -0.040 0.000 1.083 31 L CA 0.873 55.699 54.840 -0.023 0.000 0.752 31 L CB -0.298 41.749 42.059 -0.021 0.000 0.899 31 L HN 0.203 nan 8.230 nan 0.000 0.433 32 D N 0.104 120.465 120.400 -0.066 0.000 2.144 32 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 32 D C 2.278 178.543 176.300 -0.058 0.000 0.978 32 D CA 1.109 55.060 54.000 -0.081 0.000 0.833 32 D CB -0.020 40.697 40.800 -0.139 0.000 0.961 32 D HN 0.264 nan 8.370 nan 0.000 0.470 33 I N 1.186 121.727 120.570 -0.049 0.000 2.179 33 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 33 I C 1.804 177.907 176.117 -0.024 0.000 1.088 33 I CA 1.095 62.376 61.300 -0.032 0.000 1.357 33 I CB -0.106 37.880 38.000 -0.023 0.000 1.051 33 I HN -0.108 nan 8.210 nan 0.000 0.409 34 D N 0.390 120.777 120.400 -0.020 0.000 2.104 34 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 34 D C 2.212 178.501 176.300 -0.017 0.000 0.994 34 D CA 1.783 55.774 54.000 -0.016 0.000 0.830 34 D CB -0.585 40.208 40.800 -0.013 0.000 0.959 34 D HN 0.288 nan 8.370 nan 0.000 0.452 35 T N 1.123 115.663 114.554 -0.022 0.000 2.720 35 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 35 T C 2.221 176.909 174.700 -0.020 0.000 1.037 35 T CA 0.655 62.742 62.100 -0.022 0.000 1.144 35 T CB -0.291 68.560 68.868 -0.028 0.000 0.864 35 T HN 0.136 nan 8.240 nan 0.000 0.444 36 L N 0.951 122.160 121.223 -0.024 0.000 2.093 36 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 36 L C 2.592 179.453 176.870 -0.014 0.000 1.085 36 L CA 0.807 55.635 54.840 -0.020 0.000 0.755 36 L CB -0.621 41.425 42.059 -0.023 0.000 0.904 36 L HN 0.188 nan 8.230 nan 0.000 0.435 37 N N 0.463 119.155 118.700 -0.014 0.000 2.069 37 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 37 N C 1.781 177.286 175.510 -0.009 0.000 1.031 37 N CA 1.266 54.309 53.050 -0.010 0.000 0.852 37 N CB -0.190 38.291 38.487 -0.010 0.000 1.018 37 N HN 0.279 nan 8.380 nan 0.000 0.423 38 K N 1.065 121.459 120.400 -0.009 0.000 2.097 38 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 38 K C 2.088 178.683 176.600 -0.008 0.000 1.049 38 K CA 0.858 57.140 56.287 -0.008 0.000 0.933 38 K CB 0.086 32.580 32.500 -0.009 0.000 0.717 38 K HN 0.092 nan 8.250 nan 0.000 0.442 39 R N 0.716 121.211 120.500 -0.009 0.000 2.092 39 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 39 R C 2.064 178.361 176.300 -0.006 0.000 1.119 39 R CA 1.316 57.412 56.100 -0.008 0.000 0.970 39 R CB -0.178 30.117 30.300 -0.009 0.000 0.864 39 R HN 0.194 nan 8.270 nan 0.000 0.440 40 I N 0.628 121.194 120.570 -0.006 0.000 2.286 40 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 40 I C 1.985 178.100 176.117 -0.004 0.000 1.104 40 I CA 1.287 62.584 61.300 -0.005 0.000 1.397 40 I CB -0.176 37.821 38.000 -0.005 0.000 1.072 40 I HN 0.253 nan 8.210 nan 0.000 0.417 41 E N 0.281 120.478 120.200 -0.004 0.000 2.072 41 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 41 E C 2.035 178.633 176.600 -0.003 0.000 0.985 41 E CA 1.998 58.395 56.400 -0.004 0.000 0.801 41 E CB -0.045 29.652 29.700 -0.004 0.000 0.750 41 E HN 0.544 nan 8.360 nan 0.000 0.452 42 T N -3.684 110.867 114.554 -0.004 0.000 3.044 42 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 42 T C 1.590 176.288 174.700 -0.003 0.000 1.081 42 T CA 0.372 62.470 62.100 -0.003 0.000 1.040 42 T CB 0.644 69.510 68.868 -0.004 0.000 0.962 42 T HN 0.269 nan 8.240 nan 0.000 0.506 43 G N 1.777 110.575 108.800 -0.003 0.000 2.175 43 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.265 43 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.265 43 G C -0.143 174.756 174.900 -0.003 0.000 0.979 43 G CA 0.301 45.399 45.100 -0.003 0.000 0.663 43 G HN 0.755 nan 8.290 nan 0.000 0.533 44 D N 0.874 121.272 120.400 -0.004 0.000 2.365 44 D HA 0.440 5.079 4.640 -0.001 0.000 0.237 44 D C 1.853 178.150 176.300 -0.004 0.000 1.190 44 D CA 0.457 54.455 54.000 -0.004 0.000 0.867 44 D CB 0.515 41.313 40.800 -0.004 0.000 1.050 44 D HN 0.255 nan 8.370 nan 0.000 0.491 45 T N -0.334 114.218 114.554 -0.004 0.000 3.148 45 T HA -0.087 4.262 4.350 -0.001 0.000 0.253 45 T C 1.628 176.325 174.700 -0.004 0.000 1.134 45 T CA 0.502 62.599 62.100 -0.004 0.000 1.051 45 T CB -0.192 68.674 68.868 -0.003 0.000 0.959 45 T HN 0.231 nan 8.240 nan 0.000 0.525 46 S N 0.718 116.416 115.700 -0.004 0.000 2.603 46 S HA 0.189 4.658 4.470 -0.001 0.000 0.229 46 S C 0.541 175.137 174.600 -0.006 0.000 0.972 46 S CA -0.452 57.745 58.200 -0.005 0.000 0.935 46 S CB -0.810 62.388 63.200 -0.004 0.000 0.769 46 S HN 0.606 nan 8.310 nan 0.000 0.536 47 L N 2.010 123.228 121.223 -0.008 0.000 2.264 47 L HA 0.590 4.929 4.340 -0.001 0.000 0.287 47 L C -0.832 176.030 176.870 -0.013 0.000 1.039 47 L CA -0.591 54.243 54.840 -0.010 0.000 0.829 47 L CB 1.190 43.243 42.059 -0.010 0.000 1.211 47 L HN 0.239 nan 8.230 nan 0.000 0.427 48 I N 2.791 123.352 120.570 -0.015 0.000 2.466 48 I HA 0.580 4.750 4.170 -0.001 0.000 0.289 48 I C 0.202 176.302 176.117 -0.028 0.000 1.026 48 I CA 0.018 61.307 61.300 -0.018 0.000 1.078 48 I CB 1.886 39.878 38.000 -0.014 0.000 1.249 48 I HN 0.594 nan 8.210 nan 0.000 0.429 52 K N 1.015 121.180 120.400 -0.391 0.000 2.057 52 K HA 0.028 4.347 4.320 -0.001 0.000 0.206 52 K C 2.044 178.378 176.600 -0.444 0.000 1.050 52 K CA 1.567 57.338 56.287 -0.860 0.000 0.935 52 K CB 0.100 31.721 32.500 -1.465 0.000 0.715 52 K HN -0.077 nan 8.250 nan 0.000 0.439 53 V N 2.243 122.003 119.914 -0.257 0.000 2.332 53 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 53 V C 2.077 178.167 176.094 -0.007 0.000 1.055 53 V CA 1.794 64.046 62.300 -0.080 0.000 1.038 53 V CB -0.439 31.353 31.823 -0.052 0.000 0.651 53 V HN 0.315 nan 8.190 nan 0.000 0.450 54 K N -0.548 119.842 120.400 -0.016 0.000 2.063 54 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 54 K C 2.010 178.654 176.600 0.073 0.000 1.048 54 K CA 1.475 57.776 56.287 0.024 0.000 0.928 54 K CB -0.318 32.188 32.500 0.011 0.000 0.713 54 K HN 0.276 nan 8.250 nan 0.000 0.442 55 L N 1.042 122.342 121.223 0.128 0.000 2.418 55 L HA 0.010 4.349 4.340 -0.001 0.000 0.218 55 L C 1.807 178.848 176.870 0.285 0.000 1.125 55 L CA 0.804 55.779 54.840 0.224 0.000 0.835 55 L CB -0.289 41.982 42.059 0.353 0.000 0.953 55 L HN 0.049 nan 8.230 nan 0.000 0.454 56 L N 0.752 122.168 121.223 0.321 0.000 2.021 56 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 56 L C -0.539 176.416 176.870 0.143 0.000 1.074 56 L CA 2.187 57.216 54.840 0.315 0.000 0.760 56 L CB -1.658 40.557 42.059 0.260 0.000 0.889 56 L HN 0.185 nan 8.230 nan 0.000 0.433 57 P HA -0.228 nan 4.420 nan 0.000 0.216 57 P C 1.487 178.809 177.300 0.036 0.000 1.153 57 P CA 1.722 64.857 63.100 0.058 0.000 0.858 57 P CB -0.086 31.644 31.700 0.050 0.000 0.789 58 K N -0.133 120.291 120.400 0.039 0.000 2.057 58 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 58 K C 1.831 178.415 176.600 -0.028 0.000 1.050 58 K CA 1.207 57.500 56.287 0.009 0.000 0.935 58 K CB -0.550 31.959 32.500 0.014 0.000 0.715 58 K HN -0.119 nan 8.250 nan 0.000 0.439 59 V N 0.979 120.865 119.914 -0.046 0.000 2.287 59 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 59 V C 2.355 178.388 176.094 -0.101 0.000 1.053 59 V CA 1.698 63.913 62.300 -0.141 0.000 1.027 59 V CB -0.319 31.336 31.823 -0.280 0.000 0.646 59 V HN 0.180 nan 8.190 nan 0.000 0.447 60 V N -0.471 119.416 119.914 -0.045 0.000 2.427 60 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 60 V C 2.685 178.762 176.094 -0.029 0.000 1.051 60 V CA 2.264 64.546 62.300 -0.030 0.000 1.048 60 V CB -0.434 31.392 31.823 0.004 0.000 0.666 60 V HN 0.637 nan 8.190 nan 0.000 0.456 61 S N -0.372 115.315 115.700 -0.021 0.000 2.359 61 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 61 S C 1.982 176.563 174.600 -0.031 0.000 1.035 61 S CA 2.085 60.275 58.200 -0.017 0.000 1.018 61 S CB -0.185 63.009 63.200 -0.010 0.000 0.876 61 S HN 0.329 nan 8.310 nan 0.000 0.448 62 V N 2.042 121.928 119.914 -0.048 0.000 2.358 62 V HA -0.086 4.034 4.120 -0.001 0.000 0.246 62 V C 2.382 178.434 176.094 -0.070 0.000 1.047 62 V CA 1.686 63.950 62.300 -0.061 0.000 1.035 62 V CB -0.683 31.090 31.823 -0.082 0.000 0.658 62 V HN 0.480 nan 8.190 nan 0.000 0.452 63 L N 0.887 122.060 121.223 -0.083 0.000 2.265 63 L HA -0.119 4.220 4.340 -0.001 0.000 0.215 63 L C 2.470 179.308 176.870 -0.054 0.000 1.117 63 L CA 1.644 56.434 54.840 -0.085 0.000 0.782 63 L CB -0.558 41.440 42.059 -0.102 0.000 0.914 63 L HN 0.559 nan 8.230 nan 0.000 0.441 64 S N -2.013 113.664 115.700 -0.038 0.000 2.528 64 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 64 S C 0.861 175.450 174.600 -0.018 0.000 0.985 64 S CA -0.114 58.073 58.200 -0.021 0.000 0.914 64 S CB -0.041 63.151 63.200 -0.012 0.000 0.776 64 S HN 0.047 nan 8.310 nan 0.000 0.526 65 K N 2.470 122.856 120.400 -0.024 0.000 2.315 65 K HA 0.466 4.785 4.320 -0.001 0.000 0.291 65 K C 1.156 177.744 176.600 -0.021 0.000 1.074 65 K CA 0.174 56.450 56.287 -0.018 0.000 0.936 65 K CB 0.509 32.998 32.500 -0.018 0.000 1.049 65 K HN 0.267 nan 8.250 nan 0.000 0.471 66 A N 3.705 126.518 122.820 -0.013 0.000 1.940 66 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 66 A C 1.536 179.110 177.584 -0.016 0.000 1.176 66 A CA 1.813 53.842 52.037 -0.013 0.000 0.631 66 A CB -0.440 18.557 19.000 -0.005 0.000 0.814 66 A HN 0.780 nan 8.150 nan 0.000 0.446 67 N N 0.322 119.015 118.700 -0.011 0.000 2.550 67 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 67 N C 0.962 176.463 175.510 -0.015 0.000 1.110 67 N CA 1.007 54.051 53.050 -0.009 0.000 0.912 67 N CB -0.596 37.890 38.487 -0.002 0.000 0.968 67 N HN 0.516 nan 8.380 nan 0.000 0.448 68 L N -0.937 120.271 121.223 -0.025 0.000 2.607 68 L HA 0.379 4.718 4.340 -0.001 0.000 0.228 68 L C 2.208 179.041 176.870 -0.061 0.000 1.123 68 L CA 0.199 55.016 54.840 -0.039 0.000 0.890 68 L CB -0.210 41.823 42.059 -0.044 0.000 1.103 68 L HN 0.129 nan 8.230 nan 0.000 0.468 69 A N 0.726 123.510 122.820 -0.059 0.000 1.892 69 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 69 A C 1.906 179.428 177.584 -0.103 0.000 1.188 69 A CA 2.172 54.158 52.037 -0.083 0.000 0.631 69 A CB -0.370 18.591 19.000 -0.064 0.000 0.822 69 A HN 0.344 nan 8.150 nan 0.000 0.447 70 D N -0.821 119.536 120.400 -0.072 0.000 2.117 70 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 70 D C 2.046 178.297 176.300 -0.081 0.000 0.982 70 D CA 1.809 55.767 54.000 -0.070 0.000 0.828 70 D CB -0.635 40.144 40.800 -0.036 0.000 0.967 70 D HN 0.433 nan 8.370 nan 0.000 0.464 71 T N 1.285 115.797 114.554 -0.070 0.000 2.746 71 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 71 T C 2.275 176.914 174.700 -0.102 0.000 1.039 71 T CA 0.536 62.593 62.100 -0.072 0.000 1.142 71 T CB -0.147 68.686 68.868 -0.058 0.000 0.866 71 T HN 0.135 nan 8.240 nan 0.000 0.444 72 I N 0.531 121.027 120.570 -0.122 0.000 2.179 72 I HA -0.136 4.033 4.170 -0.001 0.000 0.242 72 I C 2.225 178.222 176.117 -0.199 0.000 1.088 72 I CA 1.273 62.480 61.300 -0.155 0.000 1.357 72 I CB -0.289 37.615 38.000 -0.159 0.000 1.051 72 I HN 0.183 nan 8.210 nan 0.000 0.409 73 L N -0.061 121.012 121.223 -0.249 0.000 2.072 73 L HA -0.188 4.151 4.340 -0.001 0.000 0.205 73 L C 2.049 178.776 176.870 -0.238 0.000 1.079 73 L CA 1.076 55.676 54.840 -0.400 0.000 0.752 73 L CB -0.617 41.051 42.059 -0.651 0.000 0.906 73 L HN 0.213 nan 8.230 nan 0.000 0.436 74 D N 0.108 120.430 120.400 -0.130 0.000 2.178 74 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 74 D C 1.334 177.602 176.300 -0.055 0.000 0.980 74 D CA 1.194 55.161 54.000 -0.055 0.000 0.842 74 D CB -0.302 40.476 40.800 -0.038 0.000 0.948 74 D HN 0.343 nan 8.370 nan 0.000 0.472 75 N N 0.306 118.959 118.700 -0.079 0.000 2.268 75 N HA 0.003 4.742 4.740 -0.001 0.000 0.204 75 N C -0.243 175.219 175.510 -0.081 0.000 1.124 75 N CA -0.079 52.927 53.050 -0.072 0.000 0.838 75 N CB 0.201 38.641 38.487 -0.079 0.000 0.994 75 N HN -0.103 nan 8.380 nan 0.000 0.489 76 N N 0.364 119.009 118.700 -0.092 0.000 2.735 76 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 76 N C 0.610 176.050 175.510 -0.116 0.000 1.083 76 N CA 0.037 53.032 53.050 -0.093 0.000 0.703 76 N CB -1.197 37.255 38.487 -0.058 0.000 1.005 76 N HN 0.246 nan 8.380 nan 0.000 0.550 77 L N 0.209 121.346 121.223 -0.143 0.000 2.187 77 L HA -0.025 4.314 4.340 -0.001 0.000 0.213 77 L C 1.941 178.699 176.870 -0.187 0.000 1.100 77 L CA 1.621 56.361 54.840 -0.167 0.000 0.765 77 L CB -0.230 41.721 42.059 -0.181 0.000 0.904 77 L HN 0.547 nan 8.230 nan 0.000 0.437 78 L N -1.019 120.093 121.223 -0.184 0.000 2.265 78 L HA -0.225 4.115 4.340 -0.001 0.000 0.215 78 L C 2.496 179.281 176.870 -0.141 0.000 1.117 78 L CA 1.196 55.925 54.840 -0.185 0.000 0.782 78 L CB -0.535 41.401 42.059 -0.205 0.000 0.914 78 L HN 0.514 nan 8.230 nan 0.000 0.441 79 Q N -0.207 119.526 119.800 -0.112 0.000 2.124 79 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 79 Q C 2.194 178.146 176.000 -0.079 0.000 0.977 79 Q CA 1.823 57.581 55.803 -0.075 0.000 0.850 79 Q CB 0.161 28.865 28.738 -0.057 0.000 0.901 79 Q HN 0.425 nan 8.270 nan 0.000 0.429 80 S N -0.314 115.308 115.700 -0.129 0.000 2.387 80 S HA -0.080 4.389 4.470 -0.001 0.000 0.226 80 S C 1.963 176.405 174.600 -0.264 0.000 1.026 80 S CA 0.996 59.096 58.200 -0.168 0.000 0.972 80 S CB -0.069 62.991 63.200 -0.233 0.000 0.814 80 S HN 0.238 nan 8.310 nan 0.000 0.477 81 V N 2.489 122.225 119.914 -0.297 0.000 2.287 81 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 81 V C 2.573 178.601 176.094 -0.111 0.000 1.053 81 V CA 1.917 64.054 62.300 -0.271 0.000 1.027 81 V CB -0.693 30.973 31.823 -0.263 0.000 0.646 81 V HN 0.420 nan 8.190 nan 0.000 0.447 82 R N 0.109 120.562 120.500 -0.078 0.000 2.080 82 R HA -0.166 4.173 4.340 -0.001 0.000 0.236 82 R C 2.332 178.667 176.300 0.058 0.000 1.137 82 R CA 2.174 58.268 56.100 -0.009 0.000 0.943 82 R CB -0.427 29.870 30.300 -0.004 0.000 0.846 82 R HN 0.473 nan 8.270 nan 0.000 0.431 83 I N -0.228 120.385 120.570 0.072 0.000 2.194 83 I HA -0.310 3.859 4.170 -0.001 0.000 0.246 83 I C 2.005 178.272 176.117 0.250 0.000 1.093 83 I CA 1.354 62.736 61.300 0.136 0.000 1.355 83 I CB -0.405 37.680 38.000 0.142 0.000 1.046 83 I HN 0.320 nan 8.210 nan 0.000 0.413 84 W N 0.578 121.862 121.300 -0.027 0.000 2.374 84 W HA -0.099 4.560 4.660 -0.002 0.000 0.288 84 W C 2.289 178.813 176.519 0.009 0.000 1.218 84 W CA 0.864 58.199 57.345 -0.018 0.000 1.245 84 W CB -0.742 28.694 29.460 -0.039 0.000 1.126 84 W HN 0.099 nan 8.180 nan 0.000 0.545 85 L N 0.055 121.413 121.223 0.225 0.000 2.418 85 L HA 0.015 4.354 4.340 -0.001 0.000 0.218 85 L C 1.319 178.377 176.870 0.313 0.000 1.125 85 L CA 0.359 55.329 54.840 0.217 0.000 0.835 85 L CB -0.688 41.392 42.059 0.035 0.000 0.953 85 L HN -0.069 nan 8.230 nan 0.000 0.454 86 E N 2.076 122.378 120.200 0.171 0.000 2.366 86 E HA 0.184 4.533 4.350 -0.001 0.000 0.266 86 E C -2.353 174.226 176.600 -0.035 0.000 1.051 86 E CA -2.077 54.358 56.400 0.057 0.000 0.884 86 E CB 0.371 30.072 29.700 0.002 0.000 1.006 86 E HN -0.077 nan 8.360 nan 0.000 0.417 87 P HA 0.052 nan 4.420 nan 0.000 0.271 87 P C -0.010 177.208 177.300 -0.137 0.000 1.216 87 P CA -0.086 62.887 63.100 -0.212 0.000 0.771 87 P CB 0.548 31.971 31.700 -0.463 0.000 0.864 88 L N 5.059 126.243 121.223 -0.066 0.000 2.498 88 L HA -0.065 4.274 4.340 -0.001 0.000 0.293 88 L C -0.763 176.075 176.870 -0.053 0.000 1.271 88 L CA -0.962 53.850 54.840 -0.047 0.000 0.831 88 L CB -0.795 41.248 42.059 -0.026 0.000 1.091 88 L HN 0.313 nan 8.230 nan 0.000 0.535 89 P HA -0.136 nan 4.420 nan 0.000 0.221 89 P C 0.523 177.814 177.300 -0.015 0.000 1.145 89 P CA 0.971 64.055 63.100 -0.027 0.000 0.795 89 P CB 0.006 31.696 31.700 -0.018 0.000 0.775 90 D N -1.087 119.306 120.400 -0.012 0.000 2.351 90 D HA -0.031 4.609 4.640 -0.001 0.000 0.216 90 D C 1.827 178.131 176.300 0.007 0.000 0.968 90 D CA 1.469 55.468 54.000 -0.002 0.000 0.899 90 D CB -0.964 39.836 40.800 -0.001 0.000 0.907 90 D HN 0.214 nan 8.370 nan 0.000 0.514 91 G N 0.172 108.971 108.800 -0.001 0.000 2.220 91 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.269 91 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.269 91 G C 0.522 175.448 174.900 0.043 0.000 0.977 91 G CA 0.798 45.912 45.100 0.023 0.000 0.634 91 G HN 0.616 nan 8.290 nan 0.000 0.539 92 S N 0.097 115.813 115.700 0.026 0.000 2.580 92 S HA 0.729 5.198 4.470 -0.001 0.000 0.274 92 S C 0.396 175.022 174.600 0.044 0.000 1.329 92 S CA -0.755 57.469 58.200 0.039 0.000 1.036 92 S CB 1.919 65.136 63.200 0.028 0.000 0.919 92 S HN 0.560 nan 8.310 nan 0.000 0.515 93 L N 2.520 123.789 121.223 0.077 0.000 2.375 93 L HA 0.521 4.860 4.340 -0.001 0.000 0.268 93 L C -1.642 175.296 176.870 0.112 0.000 1.058 93 L CA -2.405 52.504 54.840 0.114 0.000 0.803 93 L CB 0.483 42.638 42.059 0.160 0.000 1.212 93 L HN 0.555 nan 8.230 nan 0.000 0.451 94 P HA 0.039 nan 4.420 nan 0.000 0.272 94 P C -0.527 176.847 177.300 0.122 0.000 1.254 94 P CA -0.452 62.702 63.100 0.090 0.000 0.795 94 P CB 0.371 32.126 31.700 0.090 0.000 1.022 95 S N -0.334 115.417 115.700 0.084 0.000 2.566 95 S HA -0.066 4.403 4.470 -0.001 0.000 0.280 95 S C 1.091 175.805 174.600 0.190 0.000 1.343 95 S CA -0.397 57.880 58.200 0.128 0.000 1.036 95 S CB -0.329 62.924 63.200 0.088 0.000 0.866 95 S HN 0.418 nan 8.310 nan 0.000 0.526 96 F N 1.487 121.491 119.950 0.090 0.000 2.154 96 F HA -0.122 4.405 4.527 -0.001 0.000 0.301 96 F C 2.438 178.303 175.800 0.107 0.000 1.087 96 F CA 2.252 60.315 58.000 0.106 0.000 1.274 96 F CB -0.330 38.716 39.000 0.076 0.000 1.009 96 F HN 0.948 nan 8.300 nan 0.000 0.485 97 E N 0.299 120.595 120.200 0.160 0.000 2.106 97 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 97 E C 2.329 178.946 176.600 0.028 0.000 0.984 97 E CA 1.569 58.017 56.400 0.081 0.000 0.806 97 E CB -0.274 29.502 29.700 0.126 0.000 0.750 97 E HN 0.552 nan 8.360 nan 0.000 0.458 98 I N 0.958 121.564 120.570 0.059 0.000 2.202 98 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 98 I C 2.618 178.772 176.117 0.061 0.000 1.091 98 I CA 1.233 62.587 61.300 0.089 0.000 1.368 98 I CB -0.251 37.807 38.000 0.096 0.000 1.058 98 I HN 0.183 nan 8.210 nan 0.000 0.410 99 Q N 0.543 120.373 119.800 0.050 0.000 2.061 99 Q HA -0.283 4.056 4.340 -0.001 0.000 0.204 99 Q C 2.248 178.291 176.000 0.071 0.000 0.984 99 Q CA 1.696 57.557 55.803 0.097 0.000 0.846 99 Q CB -0.236 28.607 28.738 0.175 0.000 0.902 99 Q HN 0.404 nan 8.270 nan 0.000 0.421 100 K N 0.274 120.581 120.400 -0.155 0.000 2.025 100 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 100 K C 2.268 178.855 176.600 -0.022 0.000 1.049 100 K CA 1.400 57.588 56.287 -0.165 0.000 0.933 100 K CB 0.093 32.367 32.500 -0.377 0.000 0.714 100 K HN 0.035 nan 8.250 nan 0.000 0.438 101 S N 1.366 117.055 115.700 -0.018 0.000 2.368 101 S HA -0.088 4.381 4.470 -0.001 0.000 0.225 101 S C 1.879 176.479 174.600 -0.000 0.000 1.030 101 S CA 1.008 59.215 58.200 0.011 0.000 0.999 101 S CB -0.178 63.042 63.200 0.033 0.000 0.844 101 S HN 0.246 nan 8.310 nan 0.000 0.459 102 L N -0.356 120.851 121.223 -0.027 0.000 2.072 102 L HA -0.024 4.315 4.340 -0.001 0.000 0.205 102 L C 2.121 178.895 176.870 -0.160 0.000 1.079 102 L CA 1.232 55.999 54.840 -0.121 0.000 0.752 102 L CB -0.516 41.429 42.059 -0.190 0.000 0.906 102 L HN 0.262 nan 8.230 nan 0.000 0.436 103 F N 0.031 119.937 119.950 -0.073 0.000 2.186 103 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 103 F C 2.607 178.385 175.800 -0.037 0.000 1.090 103 F CA 1.028 58.985 58.000 -0.070 0.000 1.307 103 F CB -0.409 38.513 39.000 -0.131 0.000 1.019 103 F HN 0.020 nan 8.300 nan 0.000 0.489 104 A N 0.164 123.054 122.820 0.117 0.000 1.877 104 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 104 A C 2.403 180.017 177.584 0.051 0.000 1.186 104 A CA 1.788 53.866 52.037 0.068 0.000 0.620 104 A CB -1.352 17.672 19.000 0.040 0.000 0.822 104 A HN 0.309 nan 8.150 nan 0.000 0.443 105 A N -0.431 122.403 122.820 0.023 0.000 1.908 105 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 105 A C 2.148 179.750 177.584 0.030 0.000 1.181 105 A CA 1.602 53.642 52.037 0.005 0.000 0.627 105 A CB -0.615 18.363 19.000 -0.037 0.000 0.818 105 A HN 0.484 nan 8.150 nan 0.000 0.445 106 L N -0.314 120.943 121.223 0.057 0.000 2.291 106 L HA -0.147 4.192 4.340 -0.001 0.000 0.214 106 L C 2.472 179.519 176.870 0.294 0.000 1.120 106 L CA 1.068 56.005 54.840 0.162 0.000 0.799 106 L CB -0.499 41.693 42.059 0.223 0.000 0.925 106 L HN 0.600 nan 8.230 nan 0.000 0.446 107 N N 0.136 118.952 118.700 0.194 0.000 2.166 107 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 107 N C 0.971 176.571 175.510 0.149 0.000 1.019 107 N CA 1.350 54.493 53.050 0.155 0.000 0.856 107 N CB 0.181 38.715 38.487 0.079 0.000 0.993 107 N HN 0.326 nan 8.380 nan 0.000 0.426 108 D N 0.389 120.854 120.400 0.108 0.000 2.323 108 D HA -0.008 4.631 4.640 -0.001 0.000 0.209 108 D C 0.243 176.588 176.300 0.074 0.000 0.973 108 D CA 0.092 54.138 54.000 0.076 0.000 0.874 108 D CB 0.095 40.920 40.800 0.042 0.000 0.930 108 D HN 0.188 nan 8.370 nan 0.000 0.521 109 L N 1.966 123.242 121.223 0.088 0.000 2.305 109 L HA 0.263 4.602 4.340 -0.001 0.000 0.281 109 L C -2.138 174.753 176.870 0.035 0.000 1.085 109 L CA -1.959 52.895 54.840 0.023 0.000 0.813 109 L CB 1.032 43.070 42.059 -0.035 0.000 1.157 109 L HN -0.274 nan 8.230 nan 0.000 0.436 110 P HA 0.057 nan 4.420 nan 0.000 0.232 110 P C -0.672 176.601 177.300 -0.044 0.000 1.738 110 P CA -0.061 63.046 63.100 0.013 0.000 0.948 110 P CB -0.309 31.396 31.700 0.008 0.000 1.943 111 V N 1.342 121.148 119.914 -0.180 0.000 2.637 111 V HA 0.084 4.203 4.120 -0.001 0.000 0.296 111 V C 0.934 176.898 176.094 -0.216 0.000 1.046 111 V CA 0.200 62.275 62.300 -0.375 0.000 1.066 111 V CB 0.598 31.728 31.823 -1.155 0.000 0.968 111 V HN 0.242 nan 8.190 nan 0.000 0.483 112 K N 2.064 122.494 120.400 0.049 0.000 2.295 112 K HA 0.432 4.752 4.320 -0.001 0.000 0.239 112 K C 1.106 177.601 176.600 -0.175 0.000 0.991 112 K CA -0.679 55.546 56.287 -0.103 0.000 0.845 112 K CB 1.566 33.955 32.500 -0.184 0.000 1.197 112 K HN 0.622 nan 8.250 nan 0.000 0.441 113 T N 1.154 115.648 114.554 -0.101 0.000 2.685 113 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 113 T C 1.518 176.147 174.700 -0.119 0.000 1.034 113 T CA 1.853 63.917 62.100 -0.061 0.000 1.149 113 T CB -0.175 68.680 68.868 -0.021 0.000 0.860 113 T HN 0.704 nan 8.240 nan 0.000 0.449 114 E N 1.159 121.220 120.200 -0.231 0.000 2.274 114 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 114 E C 1.666 178.141 176.600 -0.209 0.000 0.996 114 E CA 1.074 57.339 56.400 -0.226 0.000 0.840 114 E CB -0.473 29.071 29.700 -0.260 0.000 0.772 114 E HN 0.605 nan 8.360 nan 0.000 0.491 115 H N 1.251 120.251 119.070 -0.117 0.000 2.372 115 H HA 0.122 4.677 4.556 -0.002 0.000 0.301 115 H C 2.493 177.728 175.328 -0.154 0.000 1.065 115 H CA 0.888 56.844 56.048 -0.152 0.000 1.364 115 H CB -0.206 29.423 29.762 -0.222 0.000 1.406 115 H HN 0.141 nan 8.280 nan 0.000 0.521 116 L N 0.918 122.112 121.223 -0.049 0.000 2.079 116 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 116 L C 2.367 179.237 176.870 -0.000 0.000 1.081 116 L CA 1.247 56.065 54.840 -0.037 0.000 0.752 116 L CB -0.287 41.781 42.059 0.014 0.000 0.896 116 L HN 0.192 nan 8.230 nan 0.000 0.433 117 K N 0.099 120.494 120.400 -0.008 0.000 2.044 117 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 117 K C 1.850 178.448 176.600 -0.002 0.000 1.049 117 K CA 1.019 57.306 56.287 0.000 0.000 0.945 117 K CB -0.578 31.916 32.500 -0.009 0.000 0.724 117 K HN 0.299 nan 8.250 nan 0.000 0.440 118 E N 1.371 121.566 120.200 -0.009 0.000 2.114 118 E HA -0.190 4.159 4.350 -0.001 0.000 0.199 118 E C 1.683 178.277 176.600 -0.010 0.000 1.008 118 E CA 1.997 58.393 56.400 -0.006 0.000 0.810 118 E CB 0.131 29.834 29.700 0.005 0.000 0.739 118 E HN 0.396 nan 8.360 nan 0.000 0.456 119 S N -2.054 113.637 115.700 -0.015 0.000 2.503 119 S HA 0.205 4.674 4.470 -0.001 0.000 0.215 119 S C 1.550 176.144 174.600 -0.010 0.000 1.003 119 S CA 0.501 58.684 58.200 -0.028 0.000 0.910 119 S CB 0.872 64.037 63.200 -0.058 0.000 0.790 119 S HN 0.445 nan 8.310 nan 0.000 0.514 120 G N 1.125 109.929 108.800 0.007 0.000 2.162 120 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 120 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 120 G C 0.509 175.440 174.900 0.051 0.000 0.976 120 G CA 0.475 45.592 45.100 0.028 0.000 0.655 120 G HN 0.566 nan 8.290 nan 0.000 0.533 121 L N 1.268 122.515 121.223 0.041 0.000 2.141 121 L HA 0.313 4.652 4.340 -0.001 0.000 0.209 121 L C 2.679 179.648 176.870 0.166 0.000 1.094 121 L CA 3.007 57.891 54.840 0.073 0.000 0.763 121 L CB -0.809 41.253 42.059 0.005 0.000 0.908 121 L HN 0.298 nan 8.230 nan 0.000 0.437 122 G N -0.792 108.103 108.800 0.158 0.000 2.421 122 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.216 122 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.216 122 G C 1.789 176.818 174.900 0.214 0.000 1.171 122 G CA 0.790 46.024 45.100 0.223 0.000 0.775 122 G HN 0.406 nan 8.290 nan 0.000 0.543 123 R N -0.115 120.487 120.500 0.169 0.000 2.083 123 R HA -0.051 4.288 4.340 -0.001 0.000 0.237 123 R C 2.591 179.033 176.300 0.236 0.000 1.137 123 R CA 1.675 57.877 56.100 0.169 0.000 0.951 123 R CB -0.497 29.874 30.300 0.118 0.000 0.851 123 R HN 0.238 nan 8.270 nan 0.000 0.434 124 V N 0.363 120.419 119.914 0.237 0.000 2.343 124 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 124 V C 2.360 178.773 176.094 0.532 0.000 1.051 124 V CA 1.559 64.059 62.300 0.334 0.000 1.036 124 V CB -0.088 31.881 31.823 0.243 0.000 0.654 124 V HN 0.224 nan 8.190 nan 0.000 0.451 125 V N -0.069 120.099 119.914 0.424 0.000 2.427 125 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 125 V C 2.311 178.630 176.094 0.374 0.000 1.051 125 V CA 1.475 64.053 62.300 0.463 0.000 1.048 125 V CB -0.493 31.584 31.823 0.424 0.000 0.666 125 V HN 0.381 nan 8.190 nan 0.000 0.456 126 I N -0.112 120.635 120.570 0.295 0.000 2.127 126 I HA -0.263 3.906 4.170 -0.001 0.000 0.241 126 I C 2.365 178.611 176.117 0.215 0.000 1.075 126 I CA 1.808 63.232 61.300 0.206 0.000 1.334 126 I CB -1.457 36.644 38.000 0.168 0.000 1.040 126 I HN 0.395 nan 8.210 nan 0.000 0.405 127 F N 1.510 121.553 119.950 0.154 0.000 2.087 127 F HA -0.337 4.189 4.527 -0.001 0.000 0.299 127 F C 2.531 178.369 175.800 0.064 0.000 1.100 127 F CA 1.843 59.901 58.000 0.095 0.000 1.226 127 F CB -0.782 38.269 39.000 0.084 0.000 0.983 127 F HN 0.012 nan 8.300 nan 0.000 0.479 128 Y N 0.807 121.178 120.300 0.117 0.000 2.403 128 Y HA -0.187 4.361 4.550 -0.002 0.000 0.291 128 Y C 2.816 178.621 175.900 -0.158 0.000 1.143 128 Y CA 1.730 59.813 58.100 -0.030 0.000 1.257 128 Y CB -1.026 37.512 38.460 0.131 0.000 0.984 128 Y HN 0.308 nan 8.280 nan 0.000 0.550 129 T N -3.069 111.493 114.554 0.014 0.000 2.942 129 T HA -0.065 4.284 4.350 -0.001 0.000 0.265 129 T C 1.688 176.324 174.700 -0.108 0.000 1.062 129 T CA 1.102 63.174 62.100 -0.047 0.000 1.139 129 T CB -0.026 68.832 68.868 -0.018 0.000 0.883 129 T HN 0.220 nan 8.240 nan 0.000 0.468 130 K N 1.148 121.447 120.400 -0.170 0.000 2.168 130 K HA 0.250 4.569 4.320 -0.001 0.000 0.201 130 K C 1.286 177.709 176.600 -0.295 0.000 1.049 130 K CA 0.182 56.353 56.287 -0.193 0.000 0.974 130 K CB -0.013 32.400 32.500 -0.146 0.000 0.792 130 K HN 0.275 nan 8.250 nan 0.000 0.463 131 S N 1.671 117.032 115.700 -0.565 0.000 2.593 131 S HA -0.066 4.403 4.470 -0.001 0.000 0.300 131 S C 0.686 175.099 174.600 -0.312 0.000 1.267 131 S CA 0.165 57.996 58.200 -0.614 0.000 1.065 131 S CB 0.394 62.892 63.200 -1.171 0.000 0.807 131 S HN 0.147 nan 8.310 nan 0.000 0.499 132 K N 3.560 123.841 120.400 -0.198 0.000 2.432 132 K HA 0.063 4.382 4.320 -0.001 0.000 0.196 132 K C 1.793 178.345 176.600 -0.080 0.000 1.038 132 K CA 0.575 56.795 56.287 -0.111 0.000 0.986 132 K CB 0.054 32.510 32.500 -0.073 0.000 0.782 132 K HN 0.582 nan 8.250 nan 0.000 0.485 133 R N 0.514 120.960 120.500 -0.091 0.000 2.299 133 R HA 0.068 4.408 4.340 -0.001 0.000 0.197 133 R C 0.116 176.408 176.300 -0.013 0.000 0.971 133 R CA 0.112 56.193 56.100 -0.033 0.000 1.030 133 R CB 0.278 30.578 30.300 0.000 0.000 0.932 133 R HN -0.092 nan 8.270 nan 0.000 0.477 134 V N 2.733 122.612 119.914 -0.058 0.000 2.465 134 V HA 0.046 4.165 4.120 -0.001 0.000 0.279 134 V C 0.364 176.487 176.094 0.047 0.000 1.045 134 V CA -0.651 61.654 62.300 0.009 0.000 0.938 134 V CB 1.465 33.259 31.823 -0.047 0.000 0.986 134 V HN 0.105 nan 8.190 nan 0.000 0.467 135 E N 2.874 123.154 120.200 0.133 0.000 2.413 135 E HA 0.090 4.439 4.350 -0.001 0.000 0.263 135 E C 1.152 177.795 176.600 0.072 0.000 1.015 135 E CA 0.466 56.942 56.400 0.126 0.000 0.916 135 E CB 0.957 30.806 29.700 0.250 0.000 0.947 135 E HN 0.739 nan 8.360 nan 0.000 0.440 136 A N 3.844 126.685 122.820 0.034 0.000 1.933 136 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 136 A C 1.892 179.470 177.584 -0.010 0.000 1.175 136 A CA 1.723 53.759 52.037 -0.001 0.000 0.628 136 A CB -0.292 18.703 19.000 -0.009 0.000 0.814 136 A HN 0.583 nan 8.150 nan 0.000 0.444 137 Q N -0.322 119.488 119.800 0.018 0.000 2.124 137 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 137 Q C 1.674 177.649 176.000 -0.042 0.000 0.977 137 Q CA 1.417 57.223 55.803 0.005 0.000 0.850 137 Q CB -0.569 28.198 28.738 0.049 0.000 0.901 137 Q HN 0.468 nan 8.270 nan 0.000 0.429 138 L N 0.592 121.793 121.223 -0.037 0.000 2.109 138 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 138 L C 2.294 179.009 176.870 -0.257 0.000 1.086 138 L CA 1.728 56.467 54.840 -0.167 0.000 0.760 138 L CB -1.259 40.735 42.059 -0.108 0.000 0.910 138 L HN 0.301 nan 8.230 nan 0.000 0.437 139 A N -0.691 122.054 122.820 -0.125 0.000 2.019 139 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 139 A C 2.512 180.007 177.584 -0.148 0.000 1.164 139 A CA 1.660 53.624 52.037 -0.121 0.000 0.644 139 A CB -0.531 18.425 19.000 -0.073 0.000 0.805 139 A HN 0.392 nan 8.150 nan 0.000 0.449 140 R N -0.972 119.447 120.500 -0.134 0.000 2.057 140 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 140 R C 2.024 178.228 176.300 -0.160 0.000 1.136 140 R CA 1.499 57.528 56.100 -0.118 0.000 0.952 140 R CB -0.464 29.787 30.300 -0.081 0.000 0.848 140 R HN 0.364 nan 8.270 nan 0.000 0.430 141 L N 1.224 122.325 121.223 -0.203 0.000 2.013 141 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 141 L C 2.377 179.058 176.870 -0.315 0.000 1.073 141 L CA 2.234 56.933 54.840 -0.236 0.000 0.753 141 L CB -1.066 40.849 42.059 -0.240 0.000 0.890 141 L HN 0.361 nan 8.230 nan 0.000 0.432 142 A N -1.109 121.423 122.820 -0.481 0.000 1.903 142 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 142 A C 2.281 179.742 177.584 -0.205 0.000 1.191 142 A CA 2.194 54.007 52.037 -0.374 0.000 0.638 142 A CB -0.735 18.058 19.000 -0.345 0.000 0.823 142 A HN 0.608 nan 8.150 nan 0.000 0.451 143 E N -0.772 119.326 120.200 -0.171 0.000 2.072 143 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 143 E C 2.130 178.634 176.600 -0.160 0.000 0.985 143 E CA 1.200 57.523 56.400 -0.128 0.000 0.801 143 E CB -0.116 29.527 29.700 -0.096 0.000 0.750 143 E HN 0.647 nan 8.360 nan 0.000 0.452 144 K N 0.672 120.967 120.400 -0.176 0.000 1.977 144 K HA -0.243 4.076 4.320 -0.001 0.000 0.218 144 K C 2.098 178.520 176.600 -0.297 0.000 1.051 144 K CA 1.474 57.650 56.287 -0.185 0.000 0.953 144 K CB -0.234 32.171 32.500 -0.158 0.000 0.727 144 K HN -0.019 nan 8.250 nan 0.000 0.445 145 L N 1.087 122.050 121.223 -0.433 0.000 2.054 145 L HA -0.243 4.096 4.340 -0.001 0.000 0.220 145 L C 2.489 178.702 176.870 -1.095 0.000 1.081 145 L CA 1.545 55.834 54.840 -0.918 0.000 0.780 145 L CB -0.821 40.634 42.059 -1.007 0.000 0.893 145 L HN 0.422 nan 8.230 nan 0.000 0.438 146 I N -1.246 118.987 120.570 -0.562 0.000 2.676 146 I HA -0.121 4.049 4.170 -0.001 0.000 0.259 146 I C 2.244 178.306 176.117 -0.091 0.000 1.194 146 I CA 1.120 62.287 61.300 -0.222 0.000 1.473 146 I CB -0.340 37.644 38.000 -0.027 0.000 1.096 146 I HN 0.166 nan 8.210 nan 0.000 0.443 147 A N -0.165 122.570 122.820 -0.141 0.000 1.843 147 A HA -0.139 4.180 4.320 -0.001 0.000 0.213 147 A C 2.180 179.737 177.584 -0.045 0.000 1.202 147 A CA 1.307 53.305 52.037 -0.065 0.000 0.607 147 A CB -0.783 18.175 19.000 -0.069 0.000 0.847 147 A HN 0.449 nan 8.150 nan 0.000 0.445 148 E N -1.333 118.794 120.200 -0.122 0.000 2.393 148 E HA -0.222 4.127 4.350 -0.001 0.000 0.201 148 E C 1.247 177.927 176.600 0.133 0.000 1.025 148 E CA 1.105 57.474 56.400 -0.052 0.000 0.856 148 E CB -0.108 29.513 29.700 -0.132 0.000 0.771 148 E HN 0.859 nan 8.360 nan 0.000 0.526 149 W N -0.536 120.782 121.300 0.031 0.000 2.842 149 W HA 0.272 4.932 4.660 -0.000 0.000 0.267 149 W C 0.803 177.337 176.519 0.025 0.000 1.219 149 W CA 0.081 57.446 57.345 0.033 0.000 1.458 149 W CB 0.317 29.804 29.460 0.044 0.000 1.006 149 W HN -0.232 nan 8.180 nan 0.000 0.603 150 T N 0.000 114.692 114.554 0.230 0.000 3.816 150 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 150 T CA 0.000 62.185 62.100 0.142 0.000 1.349 150 T CB 0.000 68.959 68.868 0.151 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658