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 1vqp_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 1.468 121.639 120.200 -0.050 0.000 2.414 2 E HA 0.384 4.734 4.350 0.000 0.000 0.263 2 E C -0.107 176.465 176.600 -0.047 0.000 1.000 2 E CA -0.010 56.358 56.400 -0.055 0.000 0.914 2 E CB 1.017 30.665 29.700 -0.087 0.000 0.948 2 E HN 0.618 nan 8.360 nan 0.000 0.444 3 A N 5.066 127.869 122.820 -0.029 0.000 2.603 3 A HA -0.126 4.194 4.320 0.000 0.000 0.235 3 A C 1.097 178.666 177.584 -0.026 0.000 1.035 3 A CA 0.145 52.171 52.037 -0.018 0.000 0.755 3 A CB 0.246 19.240 19.000 -0.011 0.000 0.954 3 A HN 0.915 nan 8.150 nan 0.000 0.511 4 L N 2.328 123.543 121.223 -0.013 0.000 2.072 4 L HA 0.100 4.440 4.340 0.000 0.000 0.205 4 L C 1.846 178.714 176.870 -0.003 0.000 1.079 4 L CA 1.904 56.737 54.840 -0.010 0.000 0.752 4 L CB -0.280 41.787 42.059 0.013 0.000 0.906 4 L HN 1.308 nan 8.230 nan 0.000 0.436 5 G N -0.866 107.936 108.800 0.004 0.000 2.163 5 G HA2 -0.096 3.864 3.960 0.000 0.000 0.213 5 G HA3 -0.096 3.864 3.960 0.000 0.000 0.213 5 G C 0.079 174.989 174.900 0.016 0.000 0.991 5 G CA 0.094 45.198 45.100 0.007 0.000 0.653 5 G HN 0.828 nan 8.290 nan 0.000 0.518 6 A N -0.626 122.207 122.820 0.022 0.000 2.608 6 A HA 0.640 4.960 4.320 0.000 0.000 0.292 6 A C -1.453 176.149 177.584 0.030 0.000 1.066 6 A CA -0.398 51.656 52.037 0.028 0.000 0.676 6 A CB 1.079 20.103 19.000 0.039 0.000 1.277 6 A HN 0.111 nan 8.150 nan 0.000 0.413 7 D N 0.944 121.361 120.400 0.029 0.000 2.225 7 D HA 0.485 5.125 4.640 0.000 0.000 0.248 7 D C -0.613 175.709 176.300 0.036 0.000 1.096 7 D CA 0.249 54.267 54.000 0.030 0.000 0.863 7 D CB 1.893 42.708 40.800 0.025 0.000 1.156 7 D HN 0.242 nan 8.370 nan 0.000 0.450 8 V N 1.998 121.936 119.914 0.038 0.000 2.555 8 V HA 0.286 4.406 4.120 0.000 0.000 0.302 8 V C 0.390 176.505 176.094 0.035 0.000 1.038 8 V CA -0.667 61.657 62.300 0.041 0.000 0.887 8 V CB 2.080 33.930 31.823 0.044 0.000 0.991 8 V HN 0.463 nan 8.190 nan 0.000 0.434 9 T N 4.093 118.667 114.554 0.033 0.000 2.832 9 T HA 0.290 4.640 4.350 0.000 0.000 0.313 9 T C -0.065 174.647 174.700 0.020 0.000 1.035 9 T CA -0.314 61.801 62.100 0.026 0.000 0.950 9 T CB 0.521 69.405 68.868 0.025 0.000 0.984 9 T HN 0.690 nan 8.240 nan 0.000 0.486 10 Q N 1.532 121.337 119.800 0.009 0.000 2.308 10 Q HA 0.262 4.602 4.340 0.000 0.000 0.313 10 Q C 1.353 177.347 176.000 -0.010 0.000 1.075 10 Q CA 0.440 56.236 55.803 -0.011 0.000 0.995 10 Q CB 0.287 28.998 28.738 -0.044 0.000 1.107 10 Q HN 0.824 nan 8.270 nan 0.000 0.380 11 G N 2.663 111.458 108.800 -0.008 0.000 3.159 11 G HA2 0.310 4.270 3.960 0.000 0.000 0.232 11 G HA3 0.310 4.270 3.960 0.000 0.000 0.232 11 G C -0.181 174.709 174.900 -0.016 0.000 1.116 11 G CA -0.116 44.982 45.100 -0.003 0.000 0.767 11 G HN 0.397 nan 8.290 nan 0.000 0.547 12 L N -0.157 121.045 121.223 -0.034 0.000 2.333 12 L HA 0.677 5.017 4.340 0.000 0.000 0.263 12 L C -0.538 176.293 176.870 -0.065 0.000 1.014 12 L CA -0.992 53.822 54.840 -0.043 0.000 0.820 12 L CB 2.363 44.394 42.059 -0.046 0.000 1.352 12 L HN 0.003 nan 8.230 nan 0.000 0.421 13 E N 0.021 120.188 120.200 -0.056 0.000 2.423 13 E HA 0.325 4.675 4.350 0.000 0.000 0.269 13 E C -1.392 175.176 176.600 -0.054 0.000 0.948 13 E CA -1.168 55.193 56.400 -0.065 0.000 0.802 13 E CB 2.470 32.145 29.700 -0.041 0.000 1.339 13 E HN 0.329 nan 8.360 nan 0.000 0.445 14 K N 0.223 120.593 120.400 -0.050 0.000 2.484 14 K HA 0.100 4.420 4.320 0.000 0.000 0.280 14 K C 0.630 177.217 176.600 -0.020 0.000 1.013 14 K CA 1.389 57.657 56.287 -0.031 0.000 1.029 14 K CB -0.057 32.434 32.500 -0.015 0.000 0.902 14 K HN 0.755 nan 8.250 nan 0.000 0.481 15 G N 2.216 111.005 108.800 -0.018 0.000 2.234 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.235 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.235 15 G C -0.081 174.809 174.900 -0.016 0.000 0.997 15 G CA 0.139 45.231 45.100 -0.014 0.000 0.623 15 G HN 0.643 nan 8.290 nan 0.000 0.514 16 S N 0.691 116.378 115.700 -0.021 0.000 2.568 16 S HA 0.530 5.000 4.470 0.000 0.000 0.282 16 S C 0.420 175.008 174.600 -0.020 0.000 1.338 16 S CA 0.060 58.248 58.200 -0.020 0.000 1.045 16 S CB 1.028 64.213 63.200 -0.025 0.000 0.873 16 S HN 0.455 nan 8.310 nan 0.000 0.516 17 L N 4.063 125.275 121.223 -0.017 0.000 2.287 17 L HA 0.617 4.957 4.340 0.000 0.000 0.287 17 L C 0.028 176.887 176.870 -0.019 0.000 1.022 17 L CA -0.427 54.403 54.840 -0.017 0.000 0.814 17 L CB 0.518 42.569 42.059 -0.013 0.000 1.217 17 L HN 0.625 nan 8.230 nan 0.000 0.420 18 I N -1.301 119.255 120.570 -0.024 0.000 3.145 18 I HA 0.563 4.733 4.170 0.000 0.000 0.313 18 I C -0.191 175.908 176.117 -0.029 0.000 1.122 18 I CA -0.721 60.562 61.300 -0.028 0.000 0.987 18 I CB 2.266 40.244 38.000 -0.037 0.000 1.236 18 I HN 0.234 nan 8.210 nan 0.000 0.453 19 T N 2.092 116.628 114.554 -0.031 0.000 2.884 19 T HA 0.108 4.458 4.350 0.000 0.000 0.298 19 T C -0.342 174.334 174.700 -0.040 0.000 0.998 19 T CA -0.051 62.031 62.100 -0.030 0.000 1.124 19 T CB 0.418 69.271 68.868 -0.026 0.000 0.931 19 T HN 0.638 nan 8.240 nan 0.000 0.531 20 C N 4.848 124.126 119.300 -0.037 0.000 2.227 20 C HA 0.618 5.078 4.460 0.000 0.000 0.333 20 C C 1.214 176.180 174.990 -0.041 0.000 1.145 20 C CA -1.006 57.986 59.018 -0.043 0.000 1.643 20 C CB -2.104 25.613 27.740 -0.037 0.000 2.185 20 C HN 0.945 nan 8.230 nan 0.000 0.497 21 A N 5.350 128.140 122.820 -0.049 0.000 3.051 21 A HA 0.454 4.774 4.320 0.000 0.000 0.257 21 A C 0.160 177.720 177.584 -0.040 0.000 1.785 21 A CA 0.136 52.147 52.037 -0.044 0.000 1.420 21 A CB -0.617 18.350 19.000 -0.055 0.000 1.063 21 A HN 1.006 nan 8.150 nan 0.000 0.630 22 D N -1.530 118.850 120.400 -0.034 0.000 2.838 22 D HA 0.161 4.801 4.640 0.000 0.000 0.334 22 D C -0.429 175.857 176.300 -0.023 0.000 1.315 22 D CA -0.428 53.554 54.000 -0.030 0.000 0.917 22 D CB 0.078 40.856 40.800 -0.037 0.000 1.435 22 D HN 0.011 nan 8.370 nan 0.000 0.517 23 N N -1.125 117.563 118.700 -0.021 0.000 2.467 23 N HA 0.079 4.819 4.740 0.000 0.000 0.278 23 N C 0.484 175.984 175.510 -0.018 0.000 1.306 23 N CA 0.008 53.048 53.050 -0.017 0.000 0.905 23 N CB -0.009 38.471 38.487 -0.013 0.000 1.236 23 N HN 0.500 nan 8.380 nan 0.000 0.509 24 T N -4.405 110.136 114.554 -0.022 0.000 3.055 24 T HA 0.242 4.592 4.350 0.000 0.000 0.265 24 T C 1.463 176.152 174.700 -0.018 0.000 1.111 24 T CA 0.994 63.081 62.100 -0.022 0.000 1.118 24 T CB -0.143 68.709 68.868 -0.027 0.000 0.909 24 T HN 0.421 nan 8.240 nan 0.000 0.501 25 G N 0.842 109.632 108.800 -0.017 0.000 2.211 25 G HA2 0.088 4.048 3.960 0.000 0.000 0.201 25 G HA3 0.088 4.048 3.960 0.000 0.000 0.201 25 G C 0.173 175.063 174.900 -0.016 0.000 0.997 25 G CA -0.240 44.851 45.100 -0.015 0.000 0.652 25 G HN 1.091 nan 8.290 nan 0.000 0.500 26 A N 0.164 122.972 122.820 -0.020 0.000 2.301 26 A HA 0.827 5.147 4.320 0.000 0.000 0.298 26 A C 1.067 178.639 177.584 -0.021 0.000 1.185 26 A CA 0.186 52.211 52.037 -0.021 0.000 0.830 26 A CB 0.595 19.580 19.000 -0.025 0.000 1.112 26 A HN 0.341 nan 8.150 nan 0.000 0.508 27 R N 0.762 121.251 120.500 -0.018 0.000 2.142 27 R HA 0.155 4.495 4.340 0.000 0.000 0.204 27 R C 0.318 176.607 176.300 -0.019 0.000 1.059 27 R CA 0.578 56.668 56.100 -0.017 0.000 1.055 27 R CB 0.431 30.723 30.300 -0.013 0.000 0.976 27 R HN 0.838 nan 8.270 nan 0.000 0.483 28 E N 1.001 121.190 120.200 -0.019 0.000 2.248 28 E HA 0.374 4.724 4.350 0.000 0.000 0.267 28 E C -1.385 175.202 176.600 -0.022 0.000 0.877 28 E CA -0.419 55.970 56.400 -0.019 0.000 0.759 28 E CB 1.474 31.165 29.700 -0.015 0.000 1.182 28 E HN -0.018 nan 8.360 nan 0.000 0.418 29 L N 3.459 124.667 121.223 -0.026 0.000 2.342 29 L HA 0.544 4.884 4.340 0.000 0.000 0.271 29 L C -0.271 176.584 176.870 -0.026 0.000 1.008 29 L CA -0.964 53.860 54.840 -0.028 0.000 0.818 29 L CB 1.879 43.916 42.059 -0.036 0.000 1.296 29 L HN 0.419 nan 8.230 nan 0.000 0.427 30 K N 2.003 122.389 120.400 -0.023 0.000 2.274 30 K HA 0.486 4.806 4.320 0.000 0.000 0.262 30 K C -1.089 175.498 176.600 -0.022 0.000 0.961 30 K CA -0.611 55.664 56.287 -0.020 0.000 0.833 30 K CB 1.868 34.359 32.500 -0.015 0.000 1.102 30 K HN 0.373 nan 8.250 nan 0.000 0.436 31 V N 6.837 126.736 119.914 -0.025 0.000 2.521 31 V HA 0.043 4.163 4.120 0.000 0.000 0.286 31 V C 1.202 177.284 176.094 -0.020 0.000 1.034 31 V CA 0.346 62.629 62.300 -0.027 0.000 1.045 31 V CB 0.753 32.554 31.823 -0.036 0.000 0.974 31 V HN 0.828 nan 8.190 nan 0.000 0.480 32 I N 2.194 122.756 120.570 -0.014 0.000 3.565 32 I HA 0.164 4.334 4.170 0.000 0.000 0.287 32 I C 0.767 176.885 176.117 0.003 0.000 1.193 32 I CA 0.611 61.909 61.300 -0.004 0.000 1.402 32 I CB 0.648 38.648 38.000 0.000 0.000 1.284 32 I HN 0.603 nan 8.210 nan 0.000 0.454 33 S N -0.370 115.334 115.700 0.006 0.000 2.596 33 S HA 0.535 5.005 4.470 0.000 0.000 0.270 33 S C -0.891 173.724 174.600 0.024 0.000 1.155 33 S CA -0.508 57.706 58.200 0.023 0.000 0.827 33 S CB 3.040 66.266 63.200 0.042 0.000 1.130 33 S HN -0.174 nan 8.310 nan 0.000 0.467 34 V N 2.286 122.225 119.914 0.041 0.000 2.409 34 V HA 0.351 4.471 4.120 0.000 0.000 0.291 34 V C -0.221 175.953 176.094 0.134 0.000 1.020 34 V CA -0.665 61.667 62.300 0.054 0.000 0.848 34 V CB 1.029 32.821 31.823 -0.051 0.000 0.990 34 V HN 0.955 nan 8.190 nan 0.000 0.430 35 H N 3.649 122.755 119.070 0.060 0.000 3.001 35 H HA 0.350 4.906 4.556 0.000 0.000 0.334 35 H C 1.368 176.759 175.328 0.105 0.000 1.034 35 H CA 1.877 57.969 56.048 0.073 0.000 1.420 35 H CB 0.713 30.513 29.762 0.062 0.000 1.405 35 H HN 1.025 nan 8.280 nan 0.000 0.593 36 G N 3.024 111.574 108.800 -0.418 0.000 2.196 36 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 36 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 36 G C 0.059 174.951 174.900 -0.015 0.000 0.975 36 G CA 0.663 45.636 45.100 -0.212 0.000 0.648 36 G HN 0.759 nan 8.290 nan 0.000 0.538 37 Y N 1.363 121.621 120.300 -0.071 0.000 2.299 37 Y HA 0.589 5.139 4.550 0.000 0.000 0.326 37 Y C 0.287 176.167 175.900 -0.033 0.000 1.164 37 Y CA -0.202 57.879 58.100 -0.032 0.000 1.234 37 Y CB 1.693 40.149 38.460 -0.007 0.000 1.219 37 Y HN 0.322 nan 8.280 nan 0.000 0.497 38 S N 4.163 119.363 115.700 -0.834 0.000 2.668 38 S HA 0.624 5.094 4.470 0.000 0.000 0.277 38 S C -0.135 173.918 174.600 -0.912 0.000 1.170 38 S CA -0.112 57.730 58.200 -0.597 0.000 0.994 38 S CB 0.382 63.401 63.200 -0.302 0.000 1.051 38 S HN 1.140 nan 8.310 nan 0.000 0.484 39 G N 1.854 110.311 108.800 -0.573 0.000 3.137 39 G HA2 0.637 4.597 3.960 0.000 0.000 0.163 39 G HA3 0.637 4.597 3.960 0.000 0.000 0.163 39 G C -0.074 174.752 174.900 -0.124 0.000 1.602 39 G CA 0.032 44.960 45.100 -0.287 0.000 1.067 39 G HN 0.865 nan 8.290 nan 0.000 0.568 40 T N -1.419 113.121 114.554 -0.022 0.000 2.821 40 T HA 0.393 4.743 4.350 0.000 0.000 0.306 40 T C -0.968 173.737 174.700 0.008 0.000 1.313 40 T CA -0.657 61.434 62.100 -0.015 0.000 1.012 40 T CB 1.458 70.322 68.868 -0.007 0.000 1.298 40 T HN 0.508 nan 8.240 nan 0.000 0.502 41 K N 2.312 122.713 120.400 0.003 0.000 2.504 41 K HA -0.069 4.251 4.320 0.000 0.000 0.278 41 K C 0.408 177.018 176.600 0.016 0.000 1.025 41 K CA 0.875 57.167 56.287 0.008 0.000 1.093 41 K CB -0.021 32.481 32.500 0.004 0.000 0.873 41 K HN 0.672 nan 8.250 nan 0.000 0.483 42 N N 0.847 119.559 118.700 0.019 0.000 2.961 42 N HA -0.239 4.501 4.740 0.000 0.000 0.223 42 N C -0.271 175.258 175.510 0.031 0.000 0.866 42 N CA 1.232 54.296 53.050 0.022 0.000 1.030 42 N CB -0.910 37.587 38.487 0.017 0.000 1.037 42 N HN 0.728 nan 8.380 nan 0.000 0.608 43 R N 1.913 122.439 120.500 0.044 0.000 2.347 43 R HA 0.277 4.617 4.340 0.000 0.000 0.304 43 R C 0.248 176.594 176.300 0.076 0.000 1.072 43 R CA -0.248 55.890 56.100 0.063 0.000 0.980 43 R CB 0.339 30.692 30.300 0.088 0.000 0.986 43 R HN 0.126 nan 8.270 nan 0.000 0.448 44 L N 7.245 128.501 121.223 0.054 0.000 2.360 44 L HA 0.288 4.628 4.340 0.000 0.000 0.276 44 L C -1.678 175.215 176.870 0.037 0.000 1.121 44 L CA -2.057 52.806 54.840 0.039 0.000 0.845 44 L CB 0.596 42.663 42.059 0.013 0.000 1.143 44 L HN 0.521 nan 8.230 nan 0.000 0.452 45 P HA 0.044 nan 4.420 nan 0.000 0.264 45 P C -1.039 176.105 177.300 -0.260 0.000 1.193 45 P CA -0.025 63.037 63.100 -0.063 0.000 0.763 45 P CB 0.409 32.130 31.700 0.035 0.000 0.810 46 K N 1.966 122.051 120.400 -0.525 0.000 2.203 46 K HA 0.856 5.176 4.320 0.000 0.000 0.251 46 K C -1.042 175.320 176.600 -0.397 0.000 0.944 46 K CA -1.134 54.940 56.287 -0.356 0.000 0.829 46 K CB 2.122 34.489 32.500 -0.220 0.000 1.125 46 K HN 0.373 nan 8.250 nan 0.000 0.430 47 A N 1.335 124.031 122.820 -0.206 0.000 2.475 47 A HA 0.841 5.161 4.320 0.000 0.000 0.301 47 A C -0.760 176.779 177.584 -0.075 0.000 1.059 47 A CA -0.406 51.548 52.037 -0.139 0.000 0.710 47 A CB 1.991 20.927 19.000 -0.108 0.000 1.288 47 A HN 0.928 nan 8.150 nan 0.000 0.408 48 G N -0.458 108.318 108.800 -0.040 0.000 2.827 48 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 48 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 48 G C -0.795 174.105 174.900 0.000 0.000 1.362 48 G CA -0.901 44.190 45.100 -0.015 0.000 0.809 48 G HN 0.907 nan 8.290 nan 0.000 0.522 49 L N 1.045 122.273 121.223 0.008 0.000 2.706 49 L HA 0.215 4.555 4.340 0.000 0.000 0.282 49 L C 1.616 178.514 176.870 0.047 0.000 1.219 49 L CA 2.255 57.102 54.840 0.010 0.000 0.935 49 L CB 0.115 42.195 42.059 0.036 0.000 1.204 49 L HN 1.538 nan 8.230 nan 0.000 0.491 50 G N 2.840 111.683 108.800 0.072 0.000 2.234 50 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 50 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 50 G C 0.174 175.205 174.900 0.218 0.000 0.997 50 G CA -0.010 45.189 45.100 0.165 0.000 0.623 50 G HN 0.615 nan 8.290 nan 0.000 0.514 51 D N 0.796 121.268 120.400 0.120 0.000 2.339 51 D HA 0.449 5.089 4.640 0.000 0.000 0.245 51 D C 0.426 176.775 176.300 0.083 0.000 1.115 51 D CA 0.138 54.211 54.000 0.121 0.000 0.917 51 D CB 1.320 42.157 40.800 0.062 0.000 1.192 51 D HN 0.399 nan 8.370 nan 0.000 0.428 52 K N 1.718 122.183 120.400 0.108 0.000 2.183 52 K HA 0.491 4.811 4.320 0.000 0.000 0.274 52 K C -0.400 176.220 176.600 0.034 0.000 1.009 52 K CA -0.518 55.766 56.287 -0.005 0.000 0.888 52 K CB 0.550 33.035 32.500 -0.025 0.000 1.078 52 K HN 0.476 nan 8.250 nan 0.000 0.459 53 I N -0.601 119.955 120.570 -0.024 0.000 3.042 53 I HA 0.472 4.642 4.170 0.000 0.000 0.310 53 I C -0.723 175.387 176.117 -0.012 0.000 1.117 53 I CA -0.899 60.401 61.300 -0.000 0.000 1.003 53 I CB 2.380 40.365 38.000 -0.026 0.000 1.228 53 I HN 0.323 nan 8.210 nan 0.000 0.443 54 T N 3.108 117.667 114.554 0.007 0.000 2.837 54 T HA 0.662 5.012 4.350 0.000 0.000 0.285 54 T C -0.227 174.465 174.700 -0.012 0.000 0.984 54 T CA -0.341 61.760 62.100 0.001 0.000 1.049 54 T CB 1.695 70.575 68.868 0.020 0.000 0.947 54 T HN 0.435 nan 8.240 nan 0.000 0.472 55 V N 1.983 121.884 119.914 -0.020 0.000 3.130 55 V HA 0.804 4.924 4.120 0.000 0.000 0.310 55 V C -0.323 175.759 176.094 -0.019 0.000 1.158 55 V CA -1.016 61.270 62.300 -0.023 0.000 1.029 55 V CB 2.466 34.269 31.823 -0.035 0.000 1.057 55 V HN 0.969 nan 8.190 nan 0.000 0.436 56 S N 0.759 116.448 115.700 -0.018 0.000 2.536 56 S HA 0.739 5.209 4.470 0.000 0.000 0.298 56 S C -1.006 173.583 174.600 -0.017 0.000 1.083 56 S CA -0.639 57.553 58.200 -0.015 0.000 0.995 56 S CB 1.837 65.030 63.200 -0.011 0.000 1.058 56 S HN 0.543 nan 8.310 nan 0.000 0.488 57 V N 4.059 123.963 119.914 -0.016 0.000 2.389 57 V HA 0.258 4.378 4.120 0.000 0.000 0.264 57 V C 1.069 177.154 176.094 -0.014 0.000 1.049 57 V CA -0.157 62.133 62.300 -0.017 0.000 0.932 57 V CB 0.332 32.145 31.823 -0.017 0.000 1.011 57 V HN 1.130 nan 8.190 nan 0.000 0.475 58 T N 3.858 118.404 114.554 -0.014 0.000 2.976 58 T HA 0.130 4.480 4.350 0.000 0.000 0.257 58 T C 0.624 175.317 174.700 -0.011 0.000 1.051 58 T CA 0.860 62.953 62.100 -0.012 0.000 1.141 58 T CB 0.102 68.963 68.868 -0.012 0.000 0.881 58 T HN 0.509 nan 8.240 nan 0.000 0.461 59 K N 0.078 120.470 120.400 -0.012 0.000 2.468 59 K HA 0.601 4.921 4.320 0.000 0.000 0.252 59 K C -0.250 176.342 176.600 -0.012 0.000 0.932 59 K CA -0.632 55.648 56.287 -0.011 0.000 0.794 59 K CB 2.583 35.077 32.500 -0.010 0.000 1.241 59 K HN 0.261 nan 8.250 nan 0.000 0.428 60 G N 0.332 109.126 108.800 -0.011 0.000 2.398 60 G HA2 0.014 3.974 3.960 0.000 0.000 0.251 60 G HA3 0.014 3.974 3.960 0.000 0.000 0.251 60 G C -1.009 173.885 174.900 -0.010 0.000 1.277 60 G CA -0.604 44.489 45.100 -0.011 0.000 0.927 60 G HN 0.554 nan 8.290 nan 0.000 0.477 61 T N -0.079 114.469 114.554 -0.010 0.000 2.904 61 T HA 0.557 4.907 4.350 0.000 0.000 0.290 61 T C -1.382 173.313 174.700 -0.008 0.000 1.018 61 T CA -0.645 61.450 62.100 -0.009 0.000 1.075 61 T CB 1.878 70.741 68.868 -0.009 0.000 0.986 61 T HN 0.184 nan 8.240 nan 0.000 0.523 62 P HA -0.168 nan 4.420 nan 0.000 0.216 62 P C 1.639 178.935 177.300 -0.007 0.000 1.157 62 P CA 1.139 64.235 63.100 -0.007 0.000 0.880 62 P CB 0.087 31.784 31.700 -0.006 0.000 0.791 63 E N -1.485 118.710 120.200 -0.007 0.000 2.153 63 E HA -0.126 4.224 4.350 0.000 0.000 0.194 63 E C 1.867 178.461 176.600 -0.009 0.000 0.988 63 E CA 1.121 57.517 56.400 -0.008 0.000 0.811 63 E CB -0.514 29.181 29.700 -0.008 0.000 0.746 63 E HN 0.285 nan 8.360 nan 0.000 0.466 64 M N 0.020 119.613 119.600 -0.010 0.000 2.287 64 M HA 0.026 4.506 4.480 0.000 0.000 0.266 64 M C 1.009 177.302 176.300 -0.012 0.000 1.079 64 M CA 0.354 55.647 55.300 -0.013 0.000 1.146 64 M CB -0.500 32.092 32.600 -0.014 0.000 1.374 64 M HN -0.111 nan 8.290 nan 0.000 0.435 65 R N 0.971 121.464 120.500 -0.011 0.000 2.619 65 R HA -0.104 4.236 4.340 0.000 0.000 0.268 65 R C 0.560 176.855 176.300 -0.009 0.000 0.990 65 R CA 0.678 56.772 56.100 -0.010 0.000 1.092 65 R CB 0.259 30.554 30.300 -0.008 0.000 0.935 65 R HN 0.316 nan 8.270 nan 0.000 0.415 66 R N -0.049 120.445 120.500 -0.009 0.000 3.953 66 R HA -0.265 4.075 4.340 0.000 0.000 0.448 66 R C -0.312 175.982 176.300 -0.009 0.000 1.016 66 R CA 1.383 57.478 56.100 -0.008 0.000 1.398 66 R CB -0.967 29.329 30.300 -0.006 0.000 2.021 66 R HN 0.697 nan 8.270 nan 0.000 0.538 67 Q N 1.018 120.811 119.800 -0.010 0.000 2.364 67 Q HA 0.254 4.594 4.340 0.000 0.000 0.267 67 Q C -0.323 175.670 176.000 -0.012 0.000 0.999 67 Q CA 0.126 55.922 55.803 -0.011 0.000 0.886 67 Q CB 1.314 30.044 28.738 -0.013 0.000 1.243 67 Q HN -0.049 nan 8.270 nan 0.000 0.415 68 V N 5.650 125.558 119.914 -0.010 0.000 2.348 68 V HA 0.345 4.465 4.120 0.000 0.000 0.270 68 V C -0.069 176.018 176.094 -0.013 0.000 1.037 68 V CA -0.128 62.166 62.300 -0.010 0.000 0.872 68 V CB 0.261 32.081 31.823 -0.005 0.000 1.002 68 V HN 0.562 nan 8.190 nan 0.000 0.464 69 L N 3.395 124.607 121.223 -0.019 0.000 2.303 69 L HA 0.658 4.998 4.340 0.000 0.000 0.256 69 L C -0.054 176.795 176.870 -0.034 0.000 1.034 69 L CA -0.865 53.959 54.840 -0.027 0.000 0.832 69 L CB 2.274 44.314 42.059 -0.033 0.000 1.403 69 L HN 0.414 nan 8.230 nan 0.000 0.419 70 E N 0.099 120.271 120.200 -0.046 0.000 2.283 70 E HA 0.734 5.084 4.350 0.000 0.000 0.271 70 E C -0.914 175.629 176.600 -0.094 0.000 1.031 70 E CA -0.415 55.946 56.400 -0.064 0.000 0.868 70 E CB 2.006 31.661 29.700 -0.075 0.000 1.094 70 E HN 0.623 nan 8.360 nan 0.000 0.401 71 A N 1.592 124.340 122.820 -0.119 0.000 2.588 71 A HA 0.647 4.967 4.320 0.000 0.000 0.290 71 A C -1.590 175.863 177.584 -0.217 0.000 1.136 71 A CA -0.577 51.368 52.037 -0.154 0.000 0.681 71 A CB 1.584 20.517 19.000 -0.111 0.000 1.282 71 A HN 0.329 nan 8.150 nan 0.000 0.421 72 V N 0.614 120.371 119.914 -0.262 0.000 2.638 72 V HA 0.429 4.549 4.120 0.000 0.000 0.306 72 V C -0.453 175.523 176.094 -0.197 0.000 1.052 72 V CA -0.611 61.488 62.300 -0.335 0.000 0.885 72 V CB 1.807 33.222 31.823 -0.680 0.000 0.999 72 V HN 0.758 nan 8.190 nan 0.000 0.424 73 V N 5.751 125.590 119.914 -0.125 0.000 2.470 73 V HA 0.153 4.273 4.120 0.000 0.000 0.276 73 V C 0.814 176.847 176.094 -0.101 0.000 1.040 73 V CA 0.220 62.462 62.300 -0.098 0.000 1.008 73 V CB 1.182 32.967 31.823 -0.064 0.000 0.990 73 V HN 0.716 nan 8.190 nan 0.000 0.477 74 V N 5.002 124.825 119.914 -0.151 0.000 3.570 74 V HA 0.284 4.404 4.120 0.000 0.000 0.257 74 V C 0.738 176.588 176.094 -0.407 0.000 1.272 74 V CA 0.622 62.803 62.300 -0.198 0.000 1.079 74 V CB 0.051 31.775 31.823 -0.165 0.000 0.829 74 V HN 0.861 nan 8.190 nan 0.000 0.454 75 R N 0.552 120.796 120.500 -0.427 0.000 2.643 75 R HA 0.652 4.992 4.340 0.000 0.000 0.269 75 R C -1.407 174.715 176.300 -0.297 0.000 1.037 75 R CA -0.543 55.120 56.100 -0.728 0.000 0.894 75 R CB 2.279 32.170 30.300 -0.682 0.000 1.238 75 R HN 0.394 nan 8.270 nan 0.000 0.459 76 Q N 0.722 120.451 119.800 -0.118 0.000 2.435 76 Q HA 0.434 4.774 4.340 0.000 0.000 0.282 76 Q C -0.436 175.669 176.000 0.176 0.000 1.020 76 Q CA -1.060 54.768 55.803 0.041 0.000 0.820 76 Q CB 2.158 30.913 28.738 0.029 0.000 1.436 76 Q HN 0.481 nan 8.270 nan 0.000 0.395 77 R N 0.249 120.815 120.500 0.111 0.000 2.119 77 R HA 0.043 4.383 4.340 0.000 0.000 0.222 77 R C 0.162 176.513 176.300 0.085 0.000 1.088 77 R CA 0.600 56.764 56.100 0.106 0.000 0.984 77 R CB 0.049 30.386 30.300 0.062 0.000 0.884 77 R HN 0.410 nan 8.270 nan 0.000 0.447 78 K N 2.042 122.484 120.400 0.070 0.000 2.368 78 K HA 0.102 4.422 4.320 0.000 0.000 0.282 78 K C -2.463 174.179 176.600 0.070 0.000 1.035 78 K CA -2.090 54.229 56.287 0.053 0.000 0.973 78 K CB 0.678 33.200 32.500 0.037 0.000 0.957 78 K HN -0.236 nan 8.250 nan 0.000 0.474 79 P HA 0.056 nan 4.420 nan 0.000 0.268 79 P C -0.673 176.658 177.300 0.053 0.000 1.208 79 P CA 0.005 63.131 63.100 0.042 0.000 0.777 79 P CB 0.355 32.065 31.700 0.018 0.000 0.875 80 I N -1.706 118.897 120.570 0.056 0.000 3.002 80 I HA 0.709 4.879 4.170 0.000 0.000 0.310 80 I C -0.640 175.499 176.117 0.036 0.000 1.087 80 I CA -1.536 59.799 61.300 0.058 0.000 1.017 80 I CB 2.817 40.871 38.000 0.089 0.000 1.226 80 I HN 0.104 nan 8.210 nan 0.000 0.443 81 R N 3.138 123.657 120.500 0.032 0.000 2.437 81 R HA 0.552 4.892 4.340 0.000 0.000 0.310 81 R C -0.944 175.369 176.300 0.022 0.000 0.955 81 R CA -0.654 55.459 56.100 0.021 0.000 0.851 81 R CB 1.486 31.796 30.300 0.017 0.000 1.161 81 R HN 0.770 nan 8.270 nan 0.000 0.446 82 R N 4.160 124.669 120.500 0.016 0.000 2.532 82 R HA 0.226 4.566 4.340 0.000 0.000 0.272 82 R C -1.743 174.563 176.300 0.011 0.000 1.032 82 R CA -1.948 54.161 56.100 0.015 0.000 1.089 82 R CB 0.907 31.214 30.300 0.013 0.000 1.098 82 R HN 0.469 nan 8.270 nan 0.000 0.526 83 P HA -0.246 nan 4.420 nan 0.000 0.218 83 P C 0.461 177.764 177.300 0.005 0.000 1.150 83 P CA 1.491 64.595 63.100 0.007 0.000 0.841 83 P CB 0.093 31.797 31.700 0.007 0.000 0.784 84 D N -2.108 118.294 120.400 0.004 0.000 2.336 84 D HA 0.027 4.667 4.640 0.000 0.000 0.229 84 D C 1.468 177.768 176.300 0.000 0.000 1.061 84 D CA 0.820 54.821 54.000 0.001 0.000 0.875 84 D CB -0.663 40.136 40.800 -0.000 0.000 0.904 84 D HN 0.275 nan 8.370 nan 0.000 0.525 85 G N -0.215 108.586 108.800 0.002 0.000 2.258 85 G HA2 -0.271 3.689 3.960 0.000 0.000 0.233 85 G HA3 -0.271 3.689 3.960 0.000 0.000 0.233 85 G C 0.559 175.458 174.900 -0.002 0.000 1.006 85 G CA 0.280 45.380 45.100 0.001 0.000 0.620 85 G HN 0.479 nan 8.290 nan 0.000 0.511 86 T N 3.562 118.113 114.554 -0.005 0.000 2.940 86 T HA 0.487 4.837 4.350 0.000 0.000 0.309 86 T C 0.610 175.303 174.700 -0.011 0.000 1.056 86 T CA 0.073 62.166 62.100 -0.011 0.000 1.137 86 T CB 0.877 69.736 68.868 -0.015 0.000 0.976 86 T HN 0.346 nan 8.240 nan 0.000 0.547 87 R N 1.579 122.069 120.500 -0.017 0.000 2.486 87 R HA 0.654 4.994 4.340 0.000 0.000 0.286 87 R C -0.868 175.408 176.300 -0.040 0.000 0.999 87 R CA -0.684 55.407 56.100 -0.016 0.000 0.993 87 R CB 1.277 31.570 30.300 -0.013 0.000 1.084 87 R HN 0.380 nan 8.270 nan 0.000 0.487 88 V N 2.856 122.745 119.914 -0.042 0.000 2.588 88 V HA 0.469 4.589 4.120 0.000 0.000 0.304 88 V C -0.310 175.708 176.094 -0.125 0.000 1.042 88 V CA -0.846 61.385 62.300 -0.114 0.000 0.877 88 V CB 2.070 33.830 31.823 -0.105 0.000 0.996 88 V HN 0.755 nan 8.190 nan 0.000 0.425 89 K N 3.189 123.443 120.400 -0.243 0.000 2.508 89 K HA 0.766 5.086 4.320 0.000 0.000 0.260 89 K C -1.712 174.679 176.600 -0.348 0.000 0.949 89 K CA -0.720 55.476 56.287 -0.151 0.000 0.834 89 K CB 2.324 34.803 32.500 -0.036 0.000 1.365 89 K HN 0.283 nan 8.250 nan 0.000 0.437 90 F N 0.601 120.552 119.950 0.003 0.000 2.518 90 F HA 0.279 4.806 4.527 -0.000 0.000 0.338 90 F C 1.836 177.636 175.800 0.000 0.000 1.065 90 F CA -0.880 57.121 58.000 0.002 0.000 1.012 90 F CB 1.066 40.067 39.000 0.002 0.000 1.297 90 F HN 0.759 nan 8.300 nan 0.000 0.489 91 E N 0.283 120.604 120.200 0.202 0.000 2.285 91 E HA -0.097 4.253 4.350 0.000 0.000 0.194 91 E C -0.450 176.206 176.600 0.093 0.000 0.997 91 E CA 0.973 57.437 56.400 0.106 0.000 0.845 91 E CB -0.063 29.686 29.700 0.082 0.000 0.782 91 E HN 0.772 nan 8.360 nan 0.000 0.491 92 D N -1.243 119.226 120.400 0.114 0.000 2.752 92 D HA 0.161 4.801 4.640 0.000 0.000 0.313 92 D C -0.740 175.582 176.300 0.037 0.000 1.225 92 D CA -0.741 53.294 54.000 0.059 0.000 0.976 92 D CB -0.003 40.816 40.800 0.032 0.000 1.443 92 D HN -0.204 nan 8.370 nan 0.000 0.515 93 N N -0.660 118.041 118.700 0.001 0.000 2.372 93 N HA 0.692 5.432 4.740 0.000 0.000 0.291 93 N C -1.010 174.469 175.510 -0.053 0.000 1.024 93 N CA -0.412 52.620 53.050 -0.030 0.000 0.873 93 N CB 1.841 40.316 38.487 -0.020 0.000 1.206 93 N HN 0.675 nan 8.380 nan 0.000 0.486 94 A N 0.590 123.356 122.820 -0.091 0.000 2.594 94 A HA 0.877 5.197 4.320 0.000 0.000 0.295 94 A C -1.490 176.029 177.584 -0.108 0.000 1.071 94 A CA -0.619 51.364 52.037 -0.091 0.000 0.685 94 A CB 1.577 20.522 19.000 -0.092 0.000 1.285 94 A HN 0.686 nan 8.150 nan 0.000 0.405 95 A N 0.133 122.897 122.820 -0.093 0.000 2.527 95 A HA 0.826 5.146 4.320 0.000 0.000 0.293 95 A C -1.328 176.196 177.584 -0.100 0.000 1.117 95 A CA -0.555 51.419 52.037 -0.105 0.000 0.723 95 A CB 1.510 20.452 19.000 -0.097 0.000 1.313 95 A HN 1.572 nan 8.150 nan 0.000 0.411 96 V N 1.845 121.687 119.914 -0.120 0.000 2.487 96 V HA 0.343 4.463 4.120 0.000 0.000 0.298 96 V C -0.059 175.962 176.094 -0.122 0.000 1.028 96 V CA -0.332 61.903 62.300 -0.109 0.000 0.860 96 V CB 1.431 33.188 31.823 -0.111 0.000 0.991 96 V HN 0.752 nan 8.190 nan 0.000 0.427 97 I N 4.432 124.946 120.570 -0.093 0.000 2.648 97 I HA 0.199 4.369 4.170 0.000 0.000 0.284 97 I C -0.082 175.974 176.117 -0.102 0.000 1.153 97 I CA 0.539 61.785 61.300 -0.091 0.000 1.426 97 I CB 0.952 38.914 38.000 -0.064 0.000 1.381 97 I HN 0.300 nan 8.210 nan 0.000 0.571 98 V N 5.177 125.022 119.914 -0.115 0.000 2.962 98 V HA 0.279 4.399 4.120 0.000 0.000 0.313 98 V C -0.608 175.434 176.094 -0.086 0.000 1.099 98 V CA -0.637 61.592 62.300 -0.118 0.000 0.971 98 V CB 2.444 34.148 31.823 -0.198 0.000 1.028 98 V HN 0.915 nan 8.190 nan 0.000 0.430 99 D N 0.973 121.334 120.400 -0.065 0.000 2.539 99 D HA 0.231 4.871 4.640 0.000 0.000 0.280 99 D C 0.895 177.169 176.300 -0.043 0.000 1.208 99 D CA -0.323 53.650 54.000 -0.045 0.000 1.088 99 D CB 0.512 41.294 40.800 -0.030 0.000 1.149 99 D HN 0.478 nan 8.370 nan 0.000 0.596 100 E N -1.028 119.156 120.200 -0.028 0.000 2.171 100 E HA -0.166 4.184 4.350 0.000 0.000 0.197 100 E C 0.889 177.479 176.600 -0.017 0.000 0.997 100 E CA 0.975 57.362 56.400 -0.022 0.000 0.810 100 E CB -0.092 29.602 29.700 -0.010 0.000 0.738 100 E HN 0.371 nan 8.360 nan 0.000 0.467 101 N N 0.480 119.174 118.700 -0.009 0.000 2.336 101 N HA -0.029 4.711 4.740 0.000 0.000 0.189 101 N C -0.434 175.088 175.510 0.019 0.000 1.113 101 N CA 0.342 53.396 53.050 0.006 0.000 0.858 101 N CB 0.566 39.057 38.487 0.007 0.000 0.970 101 N HN 0.198 nan 8.380 nan 0.000 0.471 102 E N -0.047 120.151 120.200 -0.004 0.000 3.181 102 E HA -0.127 4.223 4.350 0.000 0.000 0.293 102 E C -1.136 175.462 176.600 -0.003 0.000 0.936 102 E CA 0.453 56.850 56.400 -0.005 0.000 0.975 102 E CB -1.187 28.589 29.700 0.128 0.000 1.496 102 E HN 0.340 nan 8.360 nan 0.000 0.429 103 D N 1.560 121.953 120.400 -0.012 0.000 2.210 103 D HA 0.188 4.828 4.640 0.000 0.000 0.249 103 D C -2.075 174.204 176.300 -0.034 0.000 1.078 103 D CA -1.564 52.430 54.000 -0.009 0.000 0.875 103 D CB 1.002 41.801 40.800 -0.002 0.000 1.175 103 D HN -0.072 nan 8.370 nan 0.000 0.440 104 P HA 0.008 nan 4.420 nan 0.000 0.264 104 P C 0.594 177.871 177.300 -0.037 0.000 1.193 104 P CA -0.075 62.997 63.100 -0.047 0.000 0.763 104 P CB 1.243 32.920 31.700 -0.038 0.000 0.810 105 R N 2.879 123.353 120.500 -0.043 0.000 2.115 105 R HA -0.010 4.330 4.340 0.000 0.000 0.230 105 R C 1.246 177.530 176.300 -0.027 0.000 1.111 105 R CA 1.153 57.233 56.100 -0.033 0.000 0.976 105 R CB -0.436 29.843 30.300 -0.036 0.000 0.870 105 R HN 0.632 nan 8.270 nan 0.000 0.445 106 G N -1.356 107.427 108.800 -0.029 0.000 2.588 106 G HA2 0.115 4.075 3.960 0.000 0.000 0.281 106 G HA3 0.115 4.075 3.960 0.000 0.000 0.281 106 G C 0.156 175.045 174.900 -0.018 0.000 1.236 106 G CA -0.319 44.767 45.100 -0.023 0.000 0.969 106 G HN 0.135 nan 8.290 nan 0.000 0.504 107 T N -0.253 114.292 114.554 -0.014 0.000 3.023 107 T HA 0.217 4.567 4.350 0.000 0.000 0.249 107 T C 0.448 175.142 174.700 -0.009 0.000 1.050 107 T CA 0.705 62.798 62.100 -0.010 0.000 1.088 107 T CB 0.024 68.887 68.868 -0.008 0.000 0.946 107 T HN 0.560 nan 8.240 nan 0.000 0.480 108 E N 0.448 120.641 120.200 -0.011 0.000 2.340 108 E HA 0.543 4.893 4.350 0.000 0.000 0.273 108 E C -1.381 175.211 176.600 -0.013 0.000 0.891 108 E CA -0.630 55.764 56.400 -0.009 0.000 0.757 108 E CB 2.403 32.099 29.700 -0.007 0.000 1.231 108 E HN 0.096 nan 8.360 nan 0.000 0.439 109 L N 1.671 122.887 121.223 -0.012 0.000 2.334 109 L HA 0.508 4.848 4.340 0.000 0.000 0.275 109 L C -0.268 176.595 176.870 -0.011 0.000 1.036 109 L CA -0.860 53.970 54.840 -0.016 0.000 0.807 109 L CB 1.134 43.184 42.059 -0.016 0.000 1.231 109 L HN 0.326 nan 8.230 nan 0.000 0.438 110 K N 1.726 122.116 120.400 -0.015 0.000 2.307 110 K HA 0.678 4.998 4.320 0.000 0.000 0.263 110 K C -0.014 176.582 176.600 -0.005 0.000 0.973 110 K CA -0.439 55.843 56.287 -0.008 0.000 0.846 110 K CB 1.913 34.407 32.500 -0.010 0.000 1.100 110 K HN 0.827 nan 8.250 nan 0.000 0.438 111 G N 3.456 112.261 108.800 0.008 0.000 2.756 111 G HA2 -0.161 3.799 3.960 0.000 0.000 0.678 111 G HA3 -0.161 3.799 3.960 0.000 0.000 0.678 111 G C -2.868 172.051 174.900 0.030 0.000 1.349 111 G CA -1.173 43.940 45.100 0.022 0.000 0.847 111 G HN 0.433 nan 8.290 nan 0.000 0.548 112 P HA 0.645 nan 4.420 nan 0.000 0.274 112 P C -0.092 177.239 177.300 0.052 0.000 1.246 112 P CA -0.247 62.913 63.100 0.101 0.000 0.795 112 P CB 1.028 32.843 31.700 0.192 0.000 1.006 113 I N -0.394 120.215 120.570 0.065 0.000 2.934 113 I HA 0.477 4.647 4.170 0.000 0.000 0.306 113 I C 0.084 176.256 176.117 0.092 0.000 1.110 113 I CA -1.467 59.823 61.300 -0.017 0.000 1.019 113 I CB 2.233 40.229 38.000 -0.006 0.000 1.227 113 I HN 0.320 nan 8.210 nan 0.000 0.434 114 A N 3.000 125.846 122.820 0.043 0.000 2.363 114 A HA 0.351 4.671 4.320 0.000 0.000 0.270 114 A C 1.194 178.849 177.584 0.117 0.000 1.121 114 A CA -0.459 51.699 52.037 0.201 0.000 0.800 114 A CB 0.413 19.529 19.000 0.193 0.000 1.052 114 A HN 0.944 nan 8.150 nan 0.000 0.493 115 R N 1.464 122.033 120.500 0.115 0.000 2.105 115 R HA -0.206 4.134 4.340 0.000 0.000 0.239 115 R C 0.819 177.152 176.300 0.055 0.000 1.135 115 R CA 2.092 58.235 56.100 0.071 0.000 0.967 115 R CB -0.443 29.892 30.300 0.058 0.000 0.861 115 R HN 0.674 nan 8.270 nan 0.000 0.442 116 E N 0.992 121.230 120.200 0.062 0.000 2.160 116 E HA -0.120 4.230 4.350 0.000 0.000 0.195 116 E C 1.971 178.592 176.600 0.034 0.000 0.991 116 E CA 1.529 57.953 56.400 0.041 0.000 0.810 116 E CB -0.103 29.628 29.700 0.051 0.000 0.742 116 E HN 0.206 nan 8.360 nan 0.000 0.466 117 V N 0.544 120.498 119.914 0.067 0.000 2.759 117 V HA -0.193 3.927 4.120 0.000 0.000 0.256 117 V C 2.040 178.201 176.094 0.112 0.000 1.080 117 V CA 1.402 63.775 62.300 0.120 0.000 1.101 117 V CB -0.744 31.158 31.823 0.132 0.000 0.698 117 V HN 0.332 nan 8.190 nan 0.000 0.477 118 A N -0.520 122.337 122.820 0.060 0.000 1.841 118 A HA -0.250 4.070 4.320 0.000 0.000 0.214 118 A C 2.180 179.756 177.584 -0.014 0.000 1.195 118 A CA 1.722 53.784 52.037 0.042 0.000 0.611 118 A CB -0.558 18.462 19.000 0.034 0.000 0.835 118 A HN 0.513 nan 8.150 nan 0.000 0.443 119 Q N -0.718 119.061 119.800 -0.035 0.000 2.103 119 Q HA -0.297 4.043 4.340 0.000 0.000 0.213 119 Q C 2.455 178.362 176.000 -0.155 0.000 1.008 119 Q CA 2.328 58.087 55.803 -0.072 0.000 0.879 119 Q CB -0.245 28.454 28.738 -0.065 0.000 0.946 119 Q HN 0.605 nan 8.270 nan 0.000 0.413 120 R N -0.603 119.733 120.500 -0.274 0.000 2.061 120 R HA -0.062 4.278 4.340 0.000 0.000 0.230 120 R C 0.327 176.193 176.300 -0.724 0.000 1.140 120 R CA 0.932 56.654 56.100 -0.630 0.000 0.940 120 R CB -0.027 29.637 30.300 -1.061 0.000 0.839 120 R HN 0.113 nan 8.270 nan 0.000 0.429 121 F N -0.121 119.822 119.950 -0.012 0.000 2.310 121 F HA 0.310 4.837 4.527 -0.000 0.000 0.365 121 F C 1.302 177.094 175.800 -0.013 0.000 1.080 121 F CA -0.744 57.246 58.000 -0.017 0.000 1.187 121 F CB 1.203 40.188 39.000 -0.025 0.000 1.465 121 F HN 0.099 nan 8.300 nan 0.000 0.496 122 G N 0.932 109.777 108.800 0.076 0.000 2.421 122 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 122 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 122 G C 1.760 176.697 174.900 0.063 0.000 1.171 122 G CA 1.120 46.250 45.100 0.051 0.000 0.775 122 G HN 0.572 nan 8.290 nan 0.000 0.543 123 S N 0.144 115.886 115.700 0.071 0.000 2.419 123 S HA -0.049 4.421 4.470 0.000 0.000 0.233 123 S C 2.204 176.833 174.600 0.050 0.000 1.016 123 S CA 1.224 59.455 58.200 0.051 0.000 0.974 123 S CB -0.223 63.004 63.200 0.045 0.000 0.786 123 S HN 0.107 nan 8.310 nan 0.000 0.492 124 V N 2.168 122.130 119.914 0.081 0.000 2.379 124 V HA -0.034 4.086 4.120 0.000 0.000 0.245 124 V C 3.091 179.212 176.094 0.046 0.000 1.044 124 V CA 1.517 63.848 62.300 0.051 0.000 1.036 124 V CB -1.341 30.523 31.823 0.069 0.000 0.664 124 V HN 0.645 nan 8.190 nan 0.000 0.453 125 A N 0.712 123.572 122.820 0.065 0.000 1.902 125 A HA -0.174 4.146 4.320 0.000 0.000 0.217 125 A C 2.245 179.847 177.584 0.031 0.000 1.181 125 A CA 1.873 53.939 52.037 0.047 0.000 0.623 125 A CB -0.779 18.250 19.000 0.049 0.000 0.818 125 A HN 0.694 nan 8.150 nan 0.000 0.443 126 S N -1.015 114.703 115.700 0.029 0.000 2.981 126 S HA 0.430 4.900 4.470 0.000 0.000 0.235 126 S C 0.826 175.434 174.600 0.015 0.000 0.983 126 S CA 0.684 58.896 58.200 0.020 0.000 1.051 126 S CB -0.233 62.978 63.200 0.018 0.000 0.814 126 S HN 1.045 nan 8.310 nan 0.000 0.518 127 A N -0.423 122.406 122.820 0.014 0.000 2.530 127 A HA 0.771 5.091 4.320 0.000 0.000 0.214 127 A C 0.856 178.444 177.584 0.006 0.000 1.352 127 A CA 0.236 52.277 52.037 0.007 0.000 1.035 127 A CB -0.148 18.853 19.000 0.001 0.000 1.296 127 A HN 0.812 nan 8.150 nan 0.000 0.563 128 A N -0.074 122.753 122.820 0.012 0.000 2.371 128 A HA 0.527 4.847 4.320 0.000 0.000 0.257 128 A C 1.046 178.639 177.584 0.015 0.000 1.089 128 A CA 0.758 52.803 52.037 0.013 0.000 0.794 128 A CB 0.224 19.236 19.000 0.020 0.000 1.029 128 A HN 0.181 nan 8.150 nan 0.000 0.488 129 T N 1.358 115.921 114.554 0.015 0.000 3.033 129 T HA 0.220 4.570 4.350 0.000 0.000 0.248 129 T C 0.438 175.152 174.700 0.023 0.000 1.040 129 T CA 1.003 63.113 62.100 0.016 0.000 1.133 129 T CB -0.133 68.743 68.868 0.014 0.000 0.895 129 T HN 0.621 nan 8.240 nan 0.000 0.465 130 M N 1.411 121.029 119.600 0.030 0.000 2.204 130 M HA 0.496 4.976 4.480 0.000 0.000 0.293 130 M C -1.540 174.794 176.300 0.056 0.000 0.994 130 M CA -0.344 54.981 55.300 0.042 0.000 0.925 130 M CB 2.785 35.413 32.600 0.048 0.000 1.577 130 M HN -0.027 nan 8.290 nan 0.000 0.439 131 I N 3.816 124.420 120.570 0.056 0.000 2.382 131 I HA 0.564 4.734 4.170 0.000 0.000 0.286 131 I C -0.523 175.641 176.117 0.079 0.000 1.002 131 I CA -0.783 60.559 61.300 0.070 0.000 1.135 131 I CB 1.479 39.510 38.000 0.052 0.000 1.288 131 I HN 0.408 nan 8.210 nan 0.000 0.448 132 V N 0.000 119.987 119.914 0.121 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.360 62.300 0.100 0.000 1.235 132 V CB 0.000 31.880 31.823 0.095 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556