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 2xzn_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MDTQIQRAYQ KQDGVFLNSK KLLAKKTSAG VRYYKNIGLG FKTPKEAIEG DATA SEQUENCE TYVDKKCPFT SNLSIRGKII KGLVISTKMN RTVIIRRDYL HYVRKYNRYE DATA SEQUENCE KRHRNIPVHI SPCFSVKEGD ILVAGQCRPI SKTVRFNALQ VVPNEIIGSV DATA SEQUENCE RKQFLLF 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 D N 0.292 120.712 120.400 0.032 0.000 2.943 2 D HA 0.089 4.729 4.640 -0.000 0.000 0.282 2 D C 1.626 177.955 176.300 0.048 0.000 1.148 2 D CA 1.576 55.599 54.000 0.038 0.000 1.006 2 D CB -0.130 40.691 40.800 0.035 0.000 1.168 2 D HN 0.052 nan 8.370 nan 0.000 0.450 3 T N 0.548 115.132 114.554 0.050 0.000 2.929 3 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 3 T C 1.704 176.445 174.700 0.068 0.000 1.085 3 T CA 1.205 63.344 62.100 0.065 0.000 1.125 3 T CB -0.059 68.849 68.868 0.066 0.000 0.874 3 T HN 0.037 nan 8.240 nan 0.000 0.494 4 Q N 0.944 120.778 119.800 0.056 0.000 1.984 4 Q HA 0.113 4.453 4.340 -0.000 0.000 0.196 4 Q C 2.040 178.082 176.000 0.071 0.000 0.975 4 Q CA 1.320 57.158 55.803 0.059 0.000 0.827 4 Q CB -0.361 28.402 28.738 0.042 0.000 0.894 4 Q HN 0.526 nan 8.270 nan 0.000 0.438 5 I N -0.289 120.322 120.570 0.068 0.000 2.260 5 I HA -0.095 4.075 4.170 -0.000 0.000 0.237 5 I C 0.447 176.620 176.117 0.092 0.000 1.075 5 I CA 0.348 61.700 61.300 0.086 0.000 1.376 5 I CB -0.274 37.770 38.000 0.073 0.000 1.107 5 I HN 0.262 nan 8.210 nan 0.000 0.420 6 Q N 2.095 121.939 119.800 0.073 0.000 2.368 6 Q HA -0.267 4.073 4.340 -0.000 0.000 0.277 6 Q C 0.579 176.620 176.000 0.069 0.000 1.217 6 Q CA 0.882 56.724 55.803 0.065 0.000 0.927 6 Q CB -0.496 28.276 28.738 0.057 0.000 1.032 6 Q HN 0.380 nan 8.270 nan 0.000 0.299 7 R N -0.228 120.322 120.500 0.084 0.000 1.804 7 R HA -0.336 4.004 4.340 -0.000 0.000 0.082 7 R C 0.574 176.937 176.300 0.105 0.000 0.945 7 R CA 1.943 58.094 56.100 0.085 0.000 1.841 7 R CB -2.130 28.186 30.300 0.027 0.000 0.352 7 R HN 0.946 nan 8.270 nan 0.000 0.703 8 A N 1.103 123.931 122.820 0.013 0.000 2.644 8 A HA -0.006 4.314 4.320 -0.000 0.000 0.230 8 A C -0.212 177.489 177.584 0.196 0.000 1.080 8 A CA 0.987 52.998 52.037 -0.044 0.000 0.773 8 A CB -0.203 18.793 19.000 -0.007 0.000 1.007 8 A HN 0.394 nan 8.150 nan 0.000 0.512 9 Y N 1.020 121.337 120.300 0.030 0.000 2.880 9 Y HA 0.509 5.059 4.550 -0.000 0.000 0.386 9 Y C 0.613 176.535 175.900 0.038 0.000 1.172 9 Y CA 0.193 58.311 58.100 0.030 0.000 1.770 9 Y CB -0.929 37.546 38.460 0.025 0.000 1.809 9 Y HN 0.827 nan 8.280 nan 0.000 0.472 10 Q N 1.104 121.019 119.800 0.191 0.000 3.460 10 Q HA 0.021 4.361 4.340 -0.000 0.000 0.130 10 Q C -1.885 174.185 176.000 0.116 0.000 0.975 10 Q CA -0.423 55.461 55.803 0.135 0.000 1.210 10 Q CB -0.014 28.804 28.738 0.134 0.000 1.754 10 Q HN 0.314 nan 8.270 nan 0.000 0.597 11 K N 2.857 123.322 120.400 0.108 0.000 2.832 11 K HA 0.312 4.632 4.320 -0.000 0.000 0.243 11 K C -0.577 176.089 176.600 0.110 0.000 1.117 11 K CA -0.618 55.733 56.287 0.107 0.000 1.068 11 K CB 1.338 33.898 32.500 0.100 0.000 1.286 11 K HN 0.574 nan 8.250 nan 0.000 0.553 12 Q N 0.483 120.372 119.800 0.148 0.000 2.782 12 Q HA 0.365 4.705 4.340 -0.000 0.000 0.186 12 Q C -0.043 176.052 176.000 0.159 0.000 1.106 12 Q CA -0.267 55.636 55.803 0.166 0.000 0.757 12 Q CB 0.751 29.710 28.738 0.368 0.000 3.979 12 Q HN 0.406 nan 8.270 nan 0.000 0.389 13 D N -2.279 118.244 120.400 0.206 0.000 2.781 13 D HA 0.386 5.026 4.640 -0.000 0.000 0.295 13 D C 0.641 177.038 176.300 0.162 0.000 1.143 13 D CA -0.271 53.828 54.000 0.165 0.000 1.076 13 D CB 1.535 42.428 40.800 0.155 0.000 1.444 13 D HN 0.472 nan 8.370 nan 0.000 0.567 14 G N -0.699 108.140 108.800 0.065 0.000 2.426 14 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 14 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 14 G C 0.499 175.431 174.900 0.054 0.000 1.156 14 G CA 0.349 45.431 45.100 -0.030 0.000 0.802 14 G HN 0.260 nan 8.290 nan 0.000 0.534 15 V N 2.017 122.014 119.914 0.138 0.000 2.258 15 V HA 0.251 4.371 4.120 -0.000 0.000 0.258 15 V C -0.020 176.215 176.094 0.235 0.000 1.121 15 V CA -0.835 61.586 62.300 0.202 0.000 0.942 15 V CB 0.300 32.286 31.823 0.272 0.000 1.170 15 V HN 0.255 nan 8.190 nan 0.000 0.487 16 F N 4.805 124.778 119.950 0.039 0.000 2.586 16 F HA 0.034 4.561 4.527 -0.000 0.000 0.325 16 F C 1.336 177.155 175.800 0.031 0.000 1.329 16 F CA 0.350 58.368 58.000 0.031 0.000 1.439 16 F CB -0.779 38.233 39.000 0.020 0.000 1.327 16 F HN 0.412 nan 8.300 nan 0.000 0.567 17 L N -0.100 121.127 121.223 0.007 0.000 1.863 17 L HA -0.168 4.172 4.340 -0.000 0.000 0.225 17 L C 1.812 178.594 176.870 -0.147 0.000 1.098 17 L CA 1.215 56.032 54.840 -0.039 0.000 0.814 17 L CB -1.049 41.008 42.059 -0.004 0.000 0.888 17 L HN 0.347 nan 8.230 nan 0.000 0.431 18 N N -1.430 117.189 118.700 -0.134 0.000 1.192 18 N HA -0.322 4.418 4.740 -0.000 0.000 0.127 18 N C 1.058 176.497 175.510 -0.118 0.000 0.811 18 N CA 0.734 53.691 53.050 -0.154 0.000 0.897 18 N CB -0.939 37.386 38.487 -0.269 0.000 1.110 18 N HN 0.303 nan 8.380 nan 0.000 0.573 19 S N 0.829 116.449 115.700 -0.134 0.000 2.432 19 S HA -0.290 4.180 4.470 -0.000 0.000 0.243 19 S C 1.451 176.015 174.600 -0.060 0.000 1.069 19 S CA 2.363 60.509 58.200 -0.089 0.000 1.047 19 S CB -0.478 62.666 63.200 -0.093 0.000 0.854 19 S HN 0.405 nan 8.310 nan 0.000 0.474 20 K N 0.908 121.271 120.400 -0.062 0.000 2.155 20 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 20 K C 1.934 178.518 176.600 -0.026 0.000 1.052 20 K CA 0.506 56.775 56.287 -0.031 0.000 0.948 20 K CB -0.081 32.408 32.500 -0.017 0.000 0.728 20 K HN 0.077 nan 8.250 nan 0.000 0.448 21 K N 1.440 121.819 120.400 -0.035 0.000 2.173 21 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 21 K C 1.832 178.418 176.600 -0.024 0.000 1.046 21 K CA 1.110 57.380 56.287 -0.028 0.000 0.929 21 K CB -0.411 32.067 32.500 -0.036 0.000 0.720 21 K HN 0.255 nan 8.250 nan 0.000 0.453 22 L N 0.816 122.024 121.223 -0.026 0.000 2.651 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.236 22 L C 2.033 178.894 176.870 -0.015 0.000 1.173 22 L CA 0.360 55.188 54.840 -0.021 0.000 0.843 22 L CB -0.309 41.737 42.059 -0.022 0.000 0.964 22 L HN 0.121 nan 8.230 nan 0.000 0.454 23 L N -0.646 120.569 121.223 -0.013 0.000 2.162 23 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 23 L C 1.659 178.524 176.870 -0.009 0.000 1.086 23 L CA 0.291 55.126 54.840 -0.009 0.000 0.778 23 L CB -0.179 41.877 42.059 -0.005 0.000 0.928 23 L HN 0.150 nan 8.230 nan 0.000 0.446 24 A N -0.001 122.813 122.820 -0.011 0.000 3.126 24 A HA 0.160 4.480 4.320 -0.000 0.000 0.268 24 A C 0.902 178.478 177.584 -0.014 0.000 1.605 24 A CA -0.308 51.723 52.037 -0.011 0.000 1.305 24 A CB -0.453 18.541 19.000 -0.011 0.000 1.160 24 A HN 0.186 nan 8.150 nan 0.000 0.609 25 K N 0.239 120.631 120.400 -0.012 0.000 2.633 25 K HA -0.083 4.237 4.320 -0.000 0.000 0.193 25 K C 1.044 177.636 176.600 -0.014 0.000 1.033 25 K CA 0.931 57.210 56.287 -0.013 0.000 0.980 25 K CB 0.114 32.607 32.500 -0.011 0.000 0.800 25 K HN 0.595 nan 8.250 nan 0.000 0.493 26 K N -0.600 119.792 120.400 -0.014 0.000 2.354 26 K HA 0.076 4.396 4.320 -0.000 0.000 0.210 26 K C 1.120 177.709 176.600 -0.017 0.000 1.184 26 K CA 0.320 56.599 56.287 -0.014 0.000 0.880 26 K CB 0.281 32.773 32.500 -0.012 0.000 1.328 26 K HN -0.046 nan 8.250 nan 0.000 0.466 27 T N 1.778 116.321 114.554 -0.018 0.000 4.169 27 T HA -0.022 4.328 4.350 -0.000 0.000 0.413 27 T C 0.572 175.256 174.700 -0.026 0.000 1.164 27 T CA -0.047 62.040 62.100 -0.022 0.000 0.996 27 T CB 0.069 68.924 68.868 -0.021 0.000 1.636 27 T HN 0.224 nan 8.240 nan 0.000 0.511 28 S N 0.167 115.848 115.700 -0.032 0.000 2.430 28 S HA 0.598 5.068 4.470 -0.000 0.000 0.289 28 S C 0.721 175.299 174.600 -0.037 0.000 1.143 28 S CA -0.549 57.628 58.200 -0.038 0.000 1.067 28 S CB 1.264 64.434 63.200 -0.049 0.000 0.964 28 S HN 0.752 nan 8.310 nan 0.000 0.485 29 A N 3.546 126.345 122.820 -0.035 0.000 1.924 29 A HA 0.465 4.785 4.320 -0.000 0.000 0.211 29 A C 1.702 179.263 177.584 -0.039 0.000 1.198 29 A CA 0.369 52.386 52.037 -0.034 0.000 0.657 29 A CB -1.005 17.976 19.000 -0.031 0.000 0.852 29 A HN 1.040 nan 8.150 nan 0.000 0.454 30 G N 0.972 109.746 108.800 -0.043 0.000 2.729 30 G HA2 0.357 4.317 3.960 -0.000 0.000 0.275 30 G HA3 0.357 4.317 3.960 -0.000 0.000 0.275 30 G C 0.019 174.886 174.900 -0.055 0.000 0.677 30 G CA 0.025 45.097 45.100 -0.048 0.000 2.102 30 G HN 0.190 nan 8.290 nan 0.000 0.567 31 V N 1.274 121.161 119.914 -0.044 0.000 2.785 31 V HA 0.540 4.660 4.120 -0.000 0.000 0.300 31 V C 0.646 176.727 176.094 -0.021 0.000 1.062 31 V CA -0.574 61.702 62.300 -0.040 0.000 1.029 31 V CB 1.540 33.352 31.823 -0.017 0.000 1.024 31 V HN 0.685 nan 8.190 nan 0.000 0.477 32 R N 1.846 122.337 120.500 -0.014 0.000 2.836 32 R HA 0.365 4.705 4.340 -0.000 0.000 0.269 32 R C -1.634 174.719 176.300 0.089 0.000 1.010 32 R CA -0.786 55.330 56.100 0.027 0.000 0.930 32 R CB 1.624 31.910 30.300 -0.024 0.000 1.218 32 R HN 0.624 nan 8.270 nan 0.000 0.473 33 Y N 2.134 122.476 120.300 0.069 0.000 2.496 33 Y HA 0.138 4.688 4.550 -0.000 0.000 0.334 33 Y C -1.257 174.760 175.900 0.196 0.000 1.080 33 Y CA 0.380 58.550 58.100 0.117 0.000 1.355 33 Y CB 0.207 38.728 38.460 0.102 0.000 1.193 33 Y HN 0.428 nan 8.280 nan 0.000 0.523 34 Y N 6.870 126.689 120.300 -0.802 0.000 2.409 34 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 34 Y C -0.490 175.037 175.900 -0.622 0.000 1.033 34 Y CA -1.191 56.610 58.100 -0.499 0.000 1.094 34 Y CB 1.147 39.424 38.460 -0.305 0.000 1.210 34 Y HN 0.718 nan 8.280 nan 0.000 0.456 35 K N 2.515 122.506 120.400 -0.682 0.000 2.499 35 K HA 0.459 4.779 4.320 -0.000 0.000 0.284 35 K C -2.091 174.339 176.600 -0.284 0.000 1.039 35 K CA -0.913 55.189 56.287 -0.308 0.000 0.873 35 K CB 2.025 34.594 32.500 0.116 0.000 1.545 35 K HN 0.611 nan 8.250 nan 0.000 0.402 36 N N 1.296 119.969 118.700 -0.044 0.000 2.875 36 N HA 0.158 4.898 4.740 -0.000 0.000 0.253 36 N C 0.205 175.775 175.510 0.101 0.000 1.296 36 N CA -0.382 52.680 53.050 0.019 0.000 0.816 36 N CB 0.437 38.890 38.487 -0.058 0.000 1.504 36 N HN 0.641 nan 8.380 nan 0.000 0.582 37 I N 0.384 121.063 120.570 0.182 0.000 2.657 37 I HA 0.139 4.309 4.170 -0.000 0.000 0.261 37 I C 1.448 177.616 176.117 0.085 0.000 1.212 37 I CA 0.670 62.025 61.300 0.091 0.000 1.453 37 I CB -1.018 36.995 38.000 0.021 0.000 1.092 37 I HN 0.587 nan 8.210 nan 0.000 0.452 38 G N 1.724 110.605 108.800 0.134 0.000 2.574 38 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.286 38 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.286 38 G C 0.274 175.295 174.900 0.202 0.000 1.212 38 G CA 0.288 45.472 45.100 0.140 0.000 0.979 38 G HN 0.803 nan 8.290 nan 0.000 0.557 39 L N -0.232 121.092 121.223 0.168 0.000 4.001 39 L HA 0.011 4.351 4.340 -0.000 0.000 0.413 39 L C 1.775 178.878 176.870 0.388 0.000 1.185 39 L CA 2.662 57.633 54.840 0.218 0.000 0.963 39 L CB -1.143 41.000 42.059 0.141 0.000 1.976 39 L HN 3.019 nan 8.230 nan 0.000 0.939 40 G N -1.912 107.052 108.800 0.274 0.000 2.182 40 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 40 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 40 G C -0.029 174.952 174.900 0.135 0.000 1.042 40 G CA 0.143 45.345 45.100 0.170 0.000 0.775 40 G HN 0.453 nan 8.290 nan 0.000 0.501 41 F N 0.099 120.095 119.950 0.076 0.000 2.493 41 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 41 F C 0.499 176.340 175.800 0.069 0.000 1.126 41 F CA -1.187 56.874 58.000 0.103 0.000 0.937 41 F CB 1.794 40.899 39.000 0.176 0.000 1.146 41 F HN 0.060 nan 8.300 nan 0.000 0.442 42 K N 1.578 122.067 120.400 0.148 0.000 2.295 42 K HA 0.275 4.595 4.320 -0.000 0.000 0.270 42 K C -0.466 176.101 176.600 -0.055 0.000 1.011 42 K CA -0.081 56.229 56.287 0.040 0.000 0.953 42 K CB 0.762 33.263 32.500 0.002 0.000 0.956 42 K HN 0.632 nan 8.250 nan 0.000 0.477 43 T N 6.770 121.200 114.554 -0.207 0.000 2.738 43 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 43 T C -2.394 172.035 174.700 -0.450 0.000 0.962 43 T CA -1.261 60.489 62.100 -0.582 0.000 0.972 43 T CB 0.981 69.522 68.868 -0.544 0.000 0.928 43 T HN 0.547 nan 8.240 nan 0.000 0.474 44 P HA -0.073 nan 4.420 nan 0.000 0.259 44 P C 0.660 177.859 177.300 -0.168 0.000 1.155 44 P CA 0.160 63.081 63.100 -0.297 0.000 0.759 44 P CB 0.902 32.371 31.700 -0.385 0.000 0.753 45 K N 3.923 124.274 120.400 -0.081 0.000 2.026 45 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 45 K C 1.766 178.353 176.600 -0.023 0.000 1.048 45 K CA 1.464 57.730 56.287 -0.035 0.000 0.929 45 K CB -0.340 32.148 32.500 -0.020 0.000 0.713 45 K HN 0.158 nan 8.250 nan 0.000 0.439 46 E N 0.461 120.652 120.200 -0.015 0.000 2.160 46 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 46 E C 1.904 178.541 176.600 0.061 0.000 0.991 46 E CA 1.217 57.632 56.400 0.024 0.000 0.810 46 E CB -0.382 29.345 29.700 0.045 0.000 0.742 46 E HN 0.495 nan 8.360 nan 0.000 0.466 47 A N 0.665 123.506 122.820 0.035 0.000 1.940 47 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 47 A C 2.288 179.886 177.584 0.024 0.000 1.176 47 A CA 1.423 53.535 52.037 0.126 0.000 0.631 47 A CB -0.559 18.454 19.000 0.022 0.000 0.814 47 A HN 0.264 nan 8.150 nan 0.000 0.446 48 I N 0.290 120.877 120.570 0.028 0.000 2.162 48 I HA -0.147 4.023 4.170 -0.000 0.000 0.238 48 I C 1.329 177.402 176.117 -0.073 0.000 1.076 48 I CA 1.195 62.512 61.300 0.028 0.000 1.353 48 I CB -0.521 37.508 38.000 0.049 0.000 1.063 48 I HN 0.392 nan 8.210 nan 0.000 0.408 49 E N 2.587 122.747 120.200 -0.067 0.000 2.422 49 E HA 0.268 4.618 4.350 -0.000 0.000 0.267 49 E C 0.246 176.800 176.600 -0.077 0.000 1.466 49 E CA -0.115 56.240 56.400 -0.075 0.000 1.767 49 E CB -0.105 29.563 29.700 -0.053 0.000 1.471 49 E HN 0.363 nan 8.360 nan 0.000 0.446 50 G N -0.274 108.433 108.800 -0.155 0.000 2.489 50 G HA2 0.361 4.321 3.960 -0.000 0.000 0.327 50 G HA3 0.361 4.321 3.960 -0.000 0.000 0.327 50 G C 0.291 175.057 174.900 -0.222 0.000 1.189 50 G CA -0.518 44.472 45.100 -0.184 0.000 0.962 50 G HN 0.057 nan 8.290 nan 0.000 0.486 51 T N -0.231 114.259 114.554 -0.106 0.000 3.023 51 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 51 T C 0.436 175.132 174.700 -0.007 0.000 1.038 51 T CA -0.024 62.043 62.100 -0.056 0.000 0.962 51 T CB -0.300 68.573 68.868 0.008 0.000 1.018 51 T HN 0.558 nan 8.240 nan 0.000 0.521 52 Y N 1.414 121.745 120.300 0.052 0.000 2.712 52 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 52 Y C -0.377 175.568 175.900 0.075 0.000 1.225 52 Y CA -1.659 56.477 58.100 0.061 0.000 1.499 52 Y CB 0.015 38.513 38.460 0.063 0.000 1.288 52 Y HN -0.186 nan 8.280 nan 0.000 0.575 53 V N 5.761 125.880 119.914 0.341 0.000 2.204 53 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 53 V C -0.351 175.898 176.094 0.259 0.000 1.106 53 V CA -0.577 61.880 62.300 0.261 0.000 0.947 53 V CB 0.055 31.973 31.823 0.158 0.000 1.164 53 V HN 0.908 nan 8.190 nan 0.000 0.461 54 D N 3.018 123.624 120.400 0.344 0.000 2.427 54 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 54 D C 0.868 177.274 176.300 0.175 0.000 1.076 54 D CA -0.465 53.656 54.000 0.202 0.000 0.849 54 D CB 1.486 42.348 40.800 0.103 0.000 1.052 54 D HN 0.364 nan 8.370 nan 0.000 0.515 55 K N 2.067 122.530 120.400 0.105 0.000 2.148 55 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 55 K C 1.252 177.861 176.600 0.016 0.000 1.050 55 K CA 0.826 57.142 56.287 0.048 0.000 0.942 55 K CB 0.343 32.848 32.500 0.009 0.000 0.724 55 K HN 0.229 nan 8.250 nan 0.000 0.446 56 K N 0.713 121.118 120.400 0.008 0.000 2.546 56 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 56 K C 0.338 176.989 176.600 0.085 0.000 1.028 56 K CA -0.241 55.995 56.287 -0.086 0.000 1.150 56 K CB -0.073 32.128 32.500 -0.498 0.000 0.876 56 K HN 0.139 nan 8.250 nan 0.000 0.508 57 C N 1.585 120.952 119.300 0.113 0.000 2.443 57 C HA 0.309 4.769 4.460 -0.000 0.000 0.369 57 C C -1.489 173.479 174.990 -0.038 0.000 1.241 57 C CA -2.069 57.002 59.018 0.089 0.000 2.413 57 C CB 0.691 28.524 27.740 0.154 0.000 2.451 57 C HN 0.291 nan 8.230 nan 0.000 0.595 58 P HA 0.187 nan 4.420 nan 0.000 0.262 58 P C 0.108 177.089 177.300 -0.530 0.000 1.304 58 P CA 0.645 63.472 63.100 -0.455 0.000 0.859 58 P CB 0.017 31.325 31.700 -0.653 0.000 1.310 59 F N -1.370 118.644 119.950 0.106 0.000 2.880 59 F HA 0.234 4.761 4.527 -0.000 0.000 0.346 59 F C 1.375 177.299 175.800 0.207 0.000 1.054 59 F CA 0.294 58.348 58.000 0.090 0.000 1.151 59 F CB -0.416 38.601 39.000 0.028 0.000 1.066 59 F HN -0.253 nan 8.300 nan 0.000 0.566 60 T N -1.193 113.597 114.554 0.393 0.000 3.182 60 T HA 0.336 4.686 4.350 -0.000 0.000 0.277 60 T C 0.232 175.081 174.700 0.248 0.000 1.013 60 T CA 0.244 62.598 62.100 0.422 0.000 0.900 60 T CB 0.290 69.421 68.868 0.439 0.000 1.098 60 T HN 0.073 nan 8.240 nan 0.000 0.543 61 S N 0.692 116.470 115.700 0.130 0.000 2.643 61 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 61 S C -1.251 173.276 174.600 -0.122 0.000 1.166 61 S CA -0.713 57.438 58.200 -0.083 0.000 0.815 61 S CB 1.161 64.342 63.200 -0.031 0.000 1.139 61 S HN 0.047 nan 8.310 nan 0.000 0.472 62 N N 1.898 120.498 118.700 -0.166 0.000 2.843 62 N HA 0.159 4.899 4.740 -0.000 0.000 0.284 62 N C -0.712 174.751 175.510 -0.078 0.000 1.274 62 N CA -0.087 52.891 53.050 -0.119 0.000 1.045 62 N CB -0.659 37.750 38.487 -0.130 0.000 1.370 62 N HN 0.520 nan 8.380 nan 0.000 0.525 63 L N 1.171 122.353 121.223 -0.068 0.000 2.265 63 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 63 L C 0.279 177.105 176.870 -0.073 0.000 1.033 63 L CA -0.438 54.357 54.840 -0.075 0.000 0.814 63 L CB 1.114 43.125 42.059 -0.081 0.000 1.203 63 L HN 0.092 nan 8.230 nan 0.000 0.423 64 S N 5.501 121.159 115.700 -0.070 0.000 2.707 64 S HA 0.776 5.246 4.470 -0.000 0.000 0.276 64 S C -0.133 174.418 174.600 -0.083 0.000 1.179 64 S CA -0.774 57.387 58.200 -0.065 0.000 0.992 64 S CB 1.087 64.258 63.200 -0.049 0.000 1.030 64 S HN 0.590 nan 8.310 nan 0.000 0.554 65 I N 1.120 121.643 120.570 -0.079 0.000 2.534 65 I HA 0.481 4.651 4.170 -0.000 0.000 0.288 65 I C -0.802 175.280 176.117 -0.058 0.000 1.077 65 I CA -0.739 60.510 61.300 -0.085 0.000 1.051 65 I CB 2.053 39.973 38.000 -0.133 0.000 1.234 65 I HN 0.833 nan 8.210 nan 0.000 0.425 66 R N 4.037 124.512 120.500 -0.042 0.000 2.510 66 R HA 0.727 5.066 4.340 -0.000 0.000 0.287 66 R C 0.155 176.454 176.300 -0.002 0.000 1.084 66 R CA -0.373 55.714 56.100 -0.023 0.000 0.934 66 R CB 1.825 32.108 30.300 -0.028 0.000 1.201 66 R HN 0.810 nan 8.270 nan 0.000 0.431 67 G N 3.278 112.085 108.800 0.011 0.000 4.269 67 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.290 67 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.290 67 G C -0.765 174.163 174.900 0.048 0.000 1.570 67 G CA 0.150 45.265 45.100 0.025 0.000 1.072 67 G HN 0.562 nan 8.290 nan 0.000 0.681 68 K N 1.919 122.367 120.400 0.080 0.000 2.383 68 K HA 0.597 4.917 4.320 -0.000 0.000 0.286 68 K C 0.087 176.772 176.600 0.142 0.000 1.051 68 K CA 0.481 56.843 56.287 0.125 0.000 0.974 68 K CB 0.684 33.315 32.500 0.218 0.000 0.968 68 K HN 0.590 nan 8.250 nan 0.000 0.475 69 I N 3.417 124.024 120.570 0.062 0.000 2.498 69 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 69 I C -0.397 175.695 176.117 -0.042 0.000 1.032 69 I CA -1.123 60.201 61.300 0.039 0.000 1.073 69 I CB 1.248 39.300 38.000 0.087 0.000 1.251 69 I HN 0.419 nan 8.210 nan 0.000 0.426 70 I N 4.400 124.904 120.570 -0.110 0.000 2.740 70 I HA 0.525 4.695 4.170 -0.000 0.000 0.303 70 I C -0.545 175.531 176.117 -0.068 0.000 1.044 70 I CA -0.807 60.391 61.300 -0.171 0.000 1.064 70 I CB 2.134 39.902 38.000 -0.386 0.000 1.249 70 I HN 0.482 nan 8.210 nan 0.000 0.433 71 K N 2.513 122.880 120.400 -0.055 0.000 2.507 71 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 71 K C -0.707 176.001 176.600 0.181 0.000 0.943 71 K CA -0.573 55.778 56.287 0.105 0.000 0.808 71 K CB 2.416 34.895 32.500 -0.036 0.000 1.142 71 K HN 0.903 nan 8.250 nan 0.000 0.426 72 G N 1.541 110.482 108.800 0.234 0.000 2.677 72 G HA2 0.449 4.409 3.960 -0.000 0.000 0.291 72 G HA3 0.449 4.409 3.960 -0.000 0.000 0.291 72 G C -2.059 172.875 174.900 0.057 0.000 1.435 72 G CA -0.784 44.418 45.100 0.170 0.000 0.826 72 G HN 0.364 nan 8.290 nan 0.000 0.491 73 L N 0.587 121.817 121.223 0.011 0.000 2.418 73 L HA 0.693 5.033 4.340 -0.000 0.000 0.265 73 L C 0.156 177.004 176.870 -0.037 0.000 1.143 73 L CA -0.331 54.470 54.840 -0.065 0.000 0.809 73 L CB 1.597 43.614 42.059 -0.070 0.000 1.124 73 L HN 0.316 nan 8.230 nan 0.000 0.456 74 V N 6.136 126.018 119.914 -0.053 0.000 2.509 74 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 74 V C 1.068 177.151 176.094 -0.019 0.000 1.047 74 V CA -0.024 62.254 62.300 -0.036 0.000 0.952 74 V CB 1.306 33.097 31.823 -0.052 0.000 0.988 74 V HN 0.838 nan 8.190 nan 0.000 0.469 75 I N 2.214 122.783 120.570 -0.002 0.000 2.726 75 I HA 0.080 4.250 4.170 -0.000 0.000 0.243 75 I C 0.926 177.046 176.117 0.005 0.000 1.082 75 I CA 0.616 61.922 61.300 0.010 0.000 1.447 75 I CB 0.539 38.558 38.000 0.032 0.000 1.250 75 I HN 0.727 nan 8.210 nan 0.000 0.453 76 S N -1.054 114.649 115.700 0.004 0.000 2.532 76 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 76 S C 0.080 174.676 174.600 -0.006 0.000 1.083 76 S CA -0.555 57.647 58.200 0.002 0.000 1.025 76 S CB 2.012 65.218 63.200 0.010 0.000 1.056 76 S HN 0.055 nan 8.310 nan 0.000 0.494 77 T N 0.934 115.484 114.554 -0.006 0.000 3.014 77 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 77 T C 0.797 175.494 174.700 -0.006 0.000 1.060 77 T CA 0.007 62.101 62.100 -0.010 0.000 1.040 77 T CB -0.120 68.743 68.868 -0.009 0.000 0.971 77 T HN 0.712 nan 8.240 nan 0.000 0.497 78 K N 1.729 122.129 120.400 -0.000 0.000 2.185 78 K HA 0.256 4.576 4.320 -0.000 0.000 0.245 78 K C 0.060 176.662 176.600 0.004 0.000 1.035 78 K CA 0.076 56.365 56.287 0.003 0.000 0.847 78 K CB 0.036 32.539 32.500 0.006 0.000 1.056 78 K HN 0.191 nan 8.250 nan 0.000 0.518 79 M N -1.104 118.501 119.600 0.008 0.000 5.488 79 M HA -0.172 4.308 4.480 -0.000 0.000 0.157 79 M C -0.945 175.361 176.300 0.011 0.000 1.251 79 M CA 0.053 55.361 55.300 0.012 0.000 1.181 79 M CB -0.717 31.893 32.600 0.018 0.000 1.099 79 M HN 0.684 nan 8.290 nan 0.000 0.190 80 N N 3.599 122.311 118.700 0.019 0.000 2.402 80 N HA 0.229 4.969 4.740 -0.000 0.000 0.259 80 N C -0.066 175.459 175.510 0.025 0.000 1.167 80 N CA 0.167 53.230 53.050 0.021 0.000 0.949 80 N CB 0.493 38.997 38.487 0.029 0.000 1.212 80 N HN 0.494 nan 8.380 nan 0.000 0.493 81 R N -0.150 120.335 120.500 -0.024 0.000 3.516 81 R HA -0.146 4.194 4.340 -0.000 0.000 0.271 81 R C -0.664 175.536 176.300 -0.167 0.000 1.098 81 R CA 0.679 56.705 56.100 -0.123 0.000 0.732 81 R CB -1.955 28.267 30.300 -0.131 0.000 1.152 81 R HN 0.439 nan 8.270 nan 0.000 0.455 82 T N -0.583 113.945 114.554 -0.044 0.000 2.952 82 T HA 0.610 4.960 4.350 -0.000 0.000 0.305 82 T C -0.553 174.144 174.700 -0.005 0.000 1.064 82 T CA -0.580 61.529 62.100 0.015 0.000 1.008 82 T CB 2.882 71.803 68.868 0.088 0.000 1.078 82 T HN -0.010 nan 8.240 nan 0.000 0.459 83 V N 2.925 122.837 119.914 -0.003 0.000 3.078 83 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 83 V C -0.980 175.120 176.094 0.010 0.000 1.138 83 V CA -1.007 61.288 62.300 -0.008 0.000 1.007 83 V CB 2.341 34.141 31.823 -0.038 0.000 1.045 83 V HN 0.795 nan 8.190 nan 0.000 0.432 84 I N 3.635 124.211 120.570 0.010 0.000 2.339 84 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 84 I C -0.635 175.490 176.117 0.014 0.000 0.994 84 I CA -0.249 61.064 61.300 0.022 0.000 1.191 84 I CB 1.355 39.373 38.000 0.030 0.000 1.343 84 I HN 0.340 nan 8.210 nan 0.000 0.458 85 I N 6.106 126.682 120.570 0.011 0.000 2.437 85 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 85 I C 0.159 176.291 176.117 0.026 0.000 0.984 85 I CA -0.638 60.663 61.300 0.002 0.000 1.214 85 I CB 1.649 39.635 38.000 -0.024 0.000 1.365 85 I HN 0.535 nan 8.210 nan 0.000 0.469 86 R N 5.886 126.413 120.500 0.045 0.000 2.387 86 R HA 0.481 4.821 4.340 -0.000 0.000 0.314 86 R C -0.773 175.581 176.300 0.090 0.000 0.958 86 R CA -0.736 55.419 56.100 0.092 0.000 0.846 86 R CB 1.331 31.711 30.300 0.133 0.000 1.147 86 R HN 0.615 nan 8.270 nan 0.000 0.447 87 R N 2.265 122.831 120.500 0.110 0.000 2.407 87 R HA 0.221 4.561 4.340 -0.000 0.000 0.303 87 R C -1.043 175.373 176.300 0.192 0.000 0.981 87 R CA -0.511 55.655 56.100 0.110 0.000 0.905 87 R CB 1.164 31.499 30.300 0.059 0.000 1.099 87 R HN 0.553 nan 8.270 nan 0.000 0.459 88 D N 4.538 124.981 120.400 0.070 0.000 2.453 88 D HA 0.171 4.811 4.640 -0.000 0.000 0.238 88 D C -1.001 175.291 176.300 -0.012 0.000 1.088 88 D CA -0.090 53.863 54.000 -0.078 0.000 0.854 88 D CB 1.170 41.530 40.800 -0.734 0.000 1.076 88 D HN 0.373 nan 8.370 nan 0.000 0.533 89 Y N 0.040 120.370 120.300 0.049 0.000 2.633 89 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 89 Y C -1.146 174.900 175.900 0.244 0.000 1.045 89 Y CA -1.409 56.746 58.100 0.092 0.000 1.098 89 Y CB 0.926 39.430 38.460 0.074 0.000 1.296 89 Y HN 0.067 nan 8.280 nan 0.000 0.494 90 L N 2.021 123.382 121.223 0.231 0.000 2.334 90 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 90 L C -0.947 176.127 176.870 0.339 0.000 1.036 90 L CA -0.906 54.053 54.840 0.199 0.000 0.807 90 L CB 1.425 43.539 42.059 0.091 0.000 1.231 90 L HN 0.790 nan 8.230 nan 0.000 0.438 91 H N 0.984 120.197 119.070 0.238 0.000 2.524 91 H HA 0.351 4.907 4.556 -0.000 0.000 0.353 91 H C -1.324 174.230 175.328 0.377 0.000 1.136 91 H CA -0.496 55.728 56.048 0.293 0.000 1.193 91 H CB 1.385 31.238 29.762 0.152 0.000 1.558 91 H HN 0.394 nan 8.280 nan 0.000 0.515 92 Y N 4.029 124.028 120.300 -0.500 0.000 2.307 92 Y HA 0.459 5.009 4.550 -0.000 0.000 0.324 92 Y C -0.895 174.646 175.900 -0.599 0.000 1.238 92 Y CA -0.583 57.209 58.100 -0.513 0.000 1.280 92 Y CB 1.022 39.277 38.460 -0.342 0.000 1.248 92 Y HN 0.432 nan 8.280 nan 0.000 0.508 93 V N 8.288 127.487 119.914 -1.193 0.000 2.276 93 V HA 0.227 4.347 4.120 -0.000 0.000 0.268 93 V C 0.910 176.504 176.094 -0.833 0.000 1.032 93 V CA -0.727 61.147 62.300 -0.711 0.000 0.810 93 V CB 0.461 32.101 31.823 -0.305 0.000 1.060 93 V HN 0.903 nan 8.190 nan 0.000 0.446 94 R N 3.432 123.559 120.500 -0.621 0.000 2.293 94 R HA -0.308 4.032 4.340 -0.000 0.000 0.245 94 R C 2.010 178.168 176.300 -0.237 0.000 1.105 94 R CA 2.961 58.909 56.100 -0.252 0.000 0.916 94 R CB -0.414 29.860 30.300 -0.043 0.000 0.963 94 R HN 0.672 nan 8.270 nan 0.000 0.429 95 K N -1.621 118.639 120.400 -0.234 0.000 1.963 95 K HA -0.173 4.147 4.320 -0.000 0.000 0.216 95 K C 2.104 178.443 176.600 -0.435 0.000 1.045 95 K CA 2.011 58.088 56.287 -0.351 0.000 0.954 95 K CB -0.400 31.792 32.500 -0.513 0.000 0.732 95 K HN 0.305 nan 8.250 nan 0.000 0.442 96 Y N 0.753 120.944 120.300 -0.181 0.000 2.651 96 Y HA -0.078 4.472 4.550 -0.000 0.000 0.296 96 Y C 0.704 176.492 175.900 -0.186 0.000 1.150 96 Y CA 1.041 59.047 58.100 -0.157 0.000 1.348 96 Y CB -0.708 37.663 38.460 -0.147 0.000 0.983 96 Y HN 0.411 nan 8.280 nan 0.000 0.555 97 N N 0.414 118.985 118.700 -0.215 0.000 2.754 97 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 97 N C -0.612 174.794 175.510 -0.173 0.000 1.093 97 N CA 0.068 53.023 53.050 -0.159 0.000 0.699 97 N CB -0.372 38.121 38.487 0.010 0.000 1.016 97 N HN 0.387 nan 8.380 nan 0.000 0.552 98 R N -0.913 119.342 120.500 -0.407 0.000 2.962 98 R HA 0.473 4.813 4.340 -0.000 0.000 0.256 98 R C -1.185 174.773 176.300 -0.571 0.000 1.199 98 R CA -0.620 55.273 56.100 -0.344 0.000 1.012 98 R CB 0.578 30.840 30.300 -0.064 0.000 1.289 98 R HN 0.044 nan 8.270 nan 0.000 0.462 99 Y N 0.024 120.332 120.300 0.013 0.000 2.630 99 Y HA 0.417 4.967 4.550 -0.000 0.000 0.337 99 Y C 0.177 176.071 175.900 -0.010 0.000 1.051 99 Y CA -1.090 57.019 58.100 0.014 0.000 1.121 99 Y CB 1.387 39.898 38.460 0.084 0.000 1.299 99 Y HN 0.568 nan 8.280 nan 0.000 0.498 100 E N -0.212 120.100 120.200 0.187 0.000 2.392 100 E HA 0.591 4.941 4.350 -0.000 0.000 0.269 100 E C -1.720 174.917 176.600 0.061 0.000 0.924 100 E CA -1.392 55.053 56.400 0.075 0.000 0.784 100 E CB 2.325 32.053 29.700 0.048 0.000 1.292 100 E HN 0.462 nan 8.360 nan 0.000 0.447 101 K N 0.796 121.170 120.400 -0.044 0.000 2.098 101 K HA 0.547 4.867 4.320 -0.000 0.000 0.261 101 K C -0.281 176.285 176.600 -0.056 0.000 0.987 101 K CA -0.660 55.583 56.287 -0.074 0.000 0.916 101 K CB 1.273 33.556 32.500 -0.362 0.000 1.039 101 K HN 0.395 nan 8.250 nan 0.000 0.455 102 R N 1.170 121.626 120.500 -0.073 0.000 2.663 102 R HA 0.266 4.606 4.340 -0.000 0.000 0.267 102 R C -1.392 174.914 176.300 0.009 0.000 1.038 102 R CA -1.016 55.002 56.100 -0.137 0.000 0.886 102 R CB 1.807 31.807 30.300 -0.499 0.000 1.249 102 R HN 0.817 nan 8.270 nan 0.000 0.463 103 H N 0.485 119.564 119.070 0.016 0.000 2.877 103 H HA 0.371 4.927 4.556 -0.000 0.000 0.347 103 H C -1.258 174.194 175.328 0.205 0.000 1.042 103 H CA -1.140 55.009 56.048 0.168 0.000 1.276 103 H CB 1.527 31.375 29.762 0.143 0.000 1.681 103 H HN 0.693 nan 8.280 nan 0.000 0.521 104 R N 2.989 123.586 120.500 0.162 0.000 2.474 104 R HA 0.484 4.824 4.340 -0.000 0.000 0.295 104 R C -1.405 174.899 176.300 0.006 0.000 0.980 104 R CA -0.758 55.357 56.100 0.025 0.000 0.934 104 R CB 0.954 31.293 30.300 0.064 0.000 1.101 104 R HN 0.414 nan 8.270 nan 0.000 0.469 105 N N 2.234 120.917 118.700 -0.029 0.000 2.443 105 N HA 0.469 5.209 4.740 -0.000 0.000 0.295 105 N C -1.143 174.383 175.510 0.027 0.000 1.076 105 N CA -0.534 52.526 53.050 0.016 0.000 0.919 105 N CB 1.552 40.049 38.487 0.016 0.000 1.176 105 N HN 0.546 nan 8.380 nan 0.000 0.487 106 I N 2.684 123.275 120.570 0.036 0.000 2.533 106 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 106 I C -2.328 173.837 176.117 0.079 0.000 1.056 106 I CA -2.235 59.101 61.300 0.060 0.000 1.057 106 I CB 3.011 41.018 38.000 0.012 0.000 1.240 106 I HN 0.311 nan 8.210 nan 0.000 0.423 107 P HA 0.209 nan 4.420 nan 0.000 0.287 107 P C -1.030 176.360 177.300 0.150 0.000 1.307 107 P CA -0.149 63.013 63.100 0.103 0.000 0.777 107 P CB 1.348 33.098 31.700 0.084 0.000 0.883 108 V N 4.388 124.369 119.914 0.111 0.000 2.604 108 V HA 0.272 4.392 4.120 -0.000 0.000 0.305 108 V C -0.033 176.125 176.094 0.108 0.000 1.043 108 V CA -0.694 61.681 62.300 0.124 0.000 0.888 108 V CB 1.598 33.453 31.823 0.053 0.000 0.995 108 V HN 0.602 nan 8.190 nan 0.000 0.429 109 H N 4.153 123.243 119.070 0.034 0.000 2.473 109 H HA 0.636 5.192 4.556 -0.000 0.000 0.327 109 H C -0.741 174.597 175.328 0.017 0.000 1.105 109 H CA -0.409 55.648 56.048 0.015 0.000 1.280 109 H CB 1.050 30.816 29.762 0.006 0.000 1.450 109 H HN 0.552 nan 8.280 nan 0.000 0.492 110 I N 4.192 124.412 120.570 -0.582 0.000 2.382 110 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 110 I C 0.054 176.011 176.117 -0.267 0.000 1.007 110 I CA -0.620 60.504 61.300 -0.294 0.000 1.142 110 I CB 1.349 39.237 38.000 -0.187 0.000 1.289 110 I HN 0.530 nan 8.210 nan 0.000 0.453 111 S N 7.256 122.987 115.700 0.051 0.000 2.560 111 S HA 0.158 4.628 4.470 -0.000 0.000 0.284 111 S C -1.396 173.134 174.600 -0.116 0.000 1.327 111 S CA -0.812 57.352 58.200 -0.061 0.000 1.055 111 S CB 0.971 64.173 63.200 0.004 0.000 0.868 111 S HN 0.368 nan 8.310 nan 0.000 0.506 112 P HA -0.180 nan 4.420 nan 0.000 0.216 112 P C 1.808 179.013 177.300 -0.157 0.000 1.154 112 P CA 1.824 64.733 63.100 -0.318 0.000 0.865 112 P CB -0.515 30.867 31.700 -0.530 0.000 0.789 113 C N -1.376 117.756 119.300 -0.280 0.000 2.271 113 C HA -0.242 4.218 4.460 -0.000 0.000 0.269 113 C C 1.363 176.347 174.990 -0.011 0.000 1.131 113 C CA 0.349 59.333 59.018 -0.056 0.000 1.794 113 C CB -2.617 25.025 27.740 -0.164 0.000 1.930 113 C HN 0.105 nan 8.230 nan 0.000 0.417 114 F N 1.912 121.901 119.950 0.065 0.000 2.418 114 F HA 0.540 5.067 4.527 -0.000 0.000 0.341 114 F C 0.605 176.414 175.800 0.015 0.000 1.120 114 F CA -1.141 56.890 58.000 0.051 0.000 1.232 114 F CB -0.330 38.710 39.000 0.065 0.000 1.175 114 F HN 0.286 nan 8.300 nan 0.000 0.569 115 S N 1.788 117.627 115.700 0.231 0.000 2.475 115 S HA 0.587 5.057 4.470 -0.000 0.000 0.281 115 S C 0.082 174.725 174.600 0.071 0.000 1.198 115 S CA -0.705 57.567 58.200 0.119 0.000 1.063 115 S CB 0.347 63.597 63.200 0.084 0.000 0.972 115 S HN 0.481 nan 8.310 nan 0.000 0.486 116 V N 4.695 124.628 119.914 0.032 0.000 3.799 116 V HA 0.612 4.732 4.120 -0.000 0.000 0.273 116 V C 0.309 176.398 176.094 -0.007 0.000 0.973 116 V CA -0.349 61.945 62.300 -0.010 0.000 0.979 116 V CB 0.392 32.200 31.823 -0.024 0.000 1.242 116 V HN 0.963 nan 8.190 nan 0.000 0.426 117 K N -0.029 120.359 120.400 -0.020 0.000 3.035 117 K HA 0.125 4.445 4.320 -0.000 0.000 0.330 117 K C -1.460 175.124 176.600 -0.027 0.000 1.164 117 K CA -0.600 55.676 56.287 -0.017 0.000 0.919 117 K CB 0.995 33.485 32.500 -0.016 0.000 1.368 117 K HN 0.763 nan 8.250 nan 0.000 0.385 118 E N 0.889 121.076 120.200 -0.022 0.000 2.249 118 E HA 0.452 4.802 4.350 -0.000 0.000 0.280 118 E C 0.367 176.948 176.600 -0.030 0.000 1.016 118 E CA 0.638 57.024 56.400 -0.024 0.000 0.830 118 E CB 0.945 30.636 29.700 -0.015 0.000 1.081 118 E HN 0.867 nan 8.360 nan 0.000 0.395 119 G N 3.829 112.606 108.800 -0.037 0.000 2.140 119 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.211 119 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.211 119 G C -0.880 173.977 174.900 -0.071 0.000 1.013 119 G CA 0.156 45.228 45.100 -0.047 0.000 0.705 119 G HN 0.643 nan 8.290 nan 0.000 0.508 120 D N -0.191 120.160 120.400 -0.082 0.000 2.350 120 D HA 0.620 5.260 4.640 -0.000 0.000 0.238 120 D C 0.878 177.089 176.300 -0.147 0.000 0.989 120 D CA -1.118 52.815 54.000 -0.111 0.000 0.921 120 D CB 0.992 41.740 40.800 -0.086 0.000 1.297 120 D HN 0.467 nan 8.370 nan 0.000 0.490 121 I N -0.866 119.573 120.570 -0.218 0.000 2.529 121 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 121 I C -0.105 175.922 176.117 -0.150 0.000 1.082 121 I CA -0.715 60.411 61.300 -0.291 0.000 1.406 121 I CB 0.541 38.169 38.000 -0.621 0.000 1.405 121 I HN 0.176 nan 8.210 nan 0.000 0.548 122 L N 5.848 127.025 121.223 -0.076 0.000 2.350 122 L HA 0.697 5.037 4.340 -0.000 0.000 0.260 122 L C -1.199 175.690 176.870 0.032 0.000 1.015 122 L CA -0.896 53.914 54.840 -0.049 0.000 0.821 122 L CB 2.446 44.447 42.059 -0.097 0.000 1.370 122 L HN 0.419 nan 8.230 nan 0.000 0.416 123 V N 3.058 122.993 119.914 0.036 0.000 2.378 123 V HA 0.693 4.813 4.120 -0.000 0.000 0.288 123 V C 0.127 176.263 176.094 0.071 0.000 1.016 123 V CA -0.409 61.953 62.300 0.103 0.000 0.840 123 V CB 1.164 33.115 31.823 0.213 0.000 0.994 123 V HN 0.818 nan 8.190 nan 0.000 0.431 124 A N 3.764 126.591 122.820 0.011 0.000 2.320 124 A HA 0.966 5.286 4.320 -0.000 0.000 0.334 124 A C 0.325 177.929 177.584 0.034 0.000 1.147 124 A CA -0.085 51.952 52.037 -0.001 0.000 0.820 124 A CB 1.550 20.501 19.000 -0.083 0.000 1.218 124 A HN 0.991 nan 8.150 nan 0.000 0.482 125 G N -0.611 108.247 108.800 0.097 0.000 2.537 125 G HA2 0.500 4.460 3.960 -0.000 0.000 0.323 125 G HA3 0.500 4.460 3.960 -0.000 0.000 0.323 125 G C -0.673 174.415 174.900 0.313 0.000 1.207 125 G CA -0.517 44.636 45.100 0.089 0.000 0.976 125 G HN 0.738 nan 8.290 nan 0.000 0.487 126 Q N -0.125 119.798 119.800 0.205 0.000 2.441 126 Q HA 0.395 4.735 4.340 -0.000 0.000 0.234 126 Q C 0.031 175.985 176.000 -0.076 0.000 1.078 126 Q CA -0.777 55.081 55.803 0.091 0.000 0.907 126 Q CB -0.417 28.379 28.738 0.097 0.000 1.269 126 Q HN 0.706 nan 8.270 nan 0.000 0.502 127 C N 3.032 122.242 119.300 -0.150 0.000 2.397 127 C HA 0.904 5.364 4.460 -0.000 0.000 0.343 127 C C 0.289 175.166 174.990 -0.188 0.000 1.188 127 C CA -1.282 57.652 59.018 -0.140 0.000 1.992 127 C CB 0.790 28.468 27.740 -0.105 0.000 2.358 127 C HN 1.056 nan 8.230 nan 0.000 0.518 128 R N 2.192 122.605 120.500 -0.145 0.000 2.817 128 R HA 0.318 4.658 4.340 -0.000 0.000 0.264 128 R C -2.245 173.961 176.300 -0.158 0.000 1.009 128 R CA -0.139 55.876 56.100 -0.141 0.000 1.133 128 R CB -0.569 29.666 30.300 -0.108 0.000 1.013 128 R HN 0.675 nan 8.270 nan 0.000 0.453 129 P HA -0.064 nan 4.420 nan 0.000 0.263 129 P C -0.118 177.108 177.300 -0.124 0.000 1.195 129 P CA 0.511 63.528 63.100 -0.137 0.000 0.762 129 P CB 0.398 32.032 31.700 -0.110 0.000 0.799 130 I N 1.407 121.899 120.570 -0.130 0.000 4.035 130 I HA 0.035 4.205 4.170 -0.000 0.000 0.321 130 I C 1.176 177.227 176.117 -0.109 0.000 1.289 130 I CA 0.363 61.579 61.300 -0.139 0.000 1.236 130 I CB 0.236 38.119 38.000 -0.195 0.000 1.076 130 I HN 0.468 nan 8.210 nan 0.000 0.418 131 S N -0.676 114.973 115.700 -0.085 0.000 2.669 131 S HA 0.303 4.773 4.470 -0.000 0.000 0.266 131 S C 0.212 174.782 174.600 -0.049 0.000 1.149 131 S CA -0.916 57.248 58.200 -0.060 0.000 0.842 131 S CB 1.163 64.335 63.200 -0.046 0.000 1.160 131 S HN 0.011 nan 8.310 nan 0.000 0.487 132 K N 0.566 120.945 120.400 -0.034 0.000 2.015 132 K HA -0.167 4.153 4.320 -0.000 0.000 0.220 132 K C 2.079 178.664 176.600 -0.026 0.000 1.055 132 K CA 2.675 58.946 56.287 -0.027 0.000 0.951 132 K CB -1.197 31.293 32.500 -0.017 0.000 0.725 132 K HN 0.788 nan 8.250 nan 0.000 0.449 133 T N 0.830 115.375 114.554 -0.014 0.000 2.781 133 T HA 0.039 4.389 4.350 -0.000 0.000 0.252 133 T C 1.123 175.817 174.700 -0.010 0.000 1.039 133 T CA 0.097 62.196 62.100 -0.002 0.000 1.147 133 T CB -0.600 68.279 68.868 0.019 0.000 0.865 133 T HN -0.048 nan 8.240 nan 0.000 0.423 134 V N 2.386 122.296 119.914 -0.006 0.000 2.790 134 V HA 0.061 4.181 4.120 -0.000 0.000 0.304 134 V C 0.989 177.025 176.094 -0.097 0.000 1.142 134 V CA 0.830 63.123 62.300 -0.012 0.000 1.282 134 V CB -0.246 31.571 31.823 -0.010 0.000 0.877 134 V HN 0.526 nan 8.190 nan 0.000 0.504 135 R N 1.708 122.110 120.500 -0.163 0.000 2.436 135 R HA 0.314 4.654 4.340 -0.000 0.000 0.209 135 R C -1.304 174.533 176.300 -0.772 0.000 0.593 135 R CA -0.123 55.721 56.100 -0.425 0.000 0.818 135 R CB 0.423 30.426 30.300 -0.495 0.000 1.400 135 R HN 0.587 nan 8.270 nan 0.000 0.523 136 F N -0.337 119.605 119.950 -0.013 0.000 2.596 136 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 136 F C -0.288 175.518 175.800 0.010 0.000 1.116 136 F CA -1.094 56.899 58.000 -0.013 0.000 0.957 136 F CB 1.768 40.760 39.000 -0.013 0.000 1.250 136 F HN -0.202 nan 8.300 nan 0.000 0.444 137 N N 1.110 119.932 118.700 0.203 0.000 2.319 137 N HA 0.734 5.474 4.740 -0.000 0.000 0.305 137 N C -1.075 174.480 175.510 0.075 0.000 1.103 137 N CA -0.388 52.740 53.050 0.130 0.000 0.815 137 N CB 2.492 41.023 38.487 0.074 0.000 1.288 137 N HN 0.757 nan 8.380 nan 0.000 0.493 138 A N 2.412 125.242 122.820 0.017 0.000 2.388 138 A HA 0.453 4.773 4.320 -0.000 0.000 0.257 138 A C 0.919 178.555 177.584 0.086 0.000 1.095 138 A CA -0.069 51.896 52.037 -0.120 0.000 0.791 138 A CB 0.110 18.822 19.000 -0.480 0.000 1.029 138 A HN 0.729 nan 8.150 nan 0.000 0.489 139 L N 0.103 121.420 121.223 0.157 0.000 2.854 139 L HA 0.348 4.688 4.340 -0.000 0.000 0.249 139 L C 0.669 177.993 176.870 0.757 0.000 1.091 139 L CA 0.220 55.367 54.840 0.511 0.000 0.935 139 L CB 0.186 42.361 42.059 0.194 0.000 1.367 139 L HN 0.773 nan 8.230 nan 0.000 0.524 140 Q N 1.439 121.485 119.800 0.410 0.000 2.263 140 Q HA 0.478 4.818 4.340 -0.000 0.000 0.262 140 Q C -1.923 174.134 176.000 0.095 0.000 0.984 140 Q CA -0.185 55.821 55.803 0.338 0.000 0.813 140 Q CB 3.375 32.283 28.738 0.284 0.000 1.299 140 Q HN -0.079 nan 8.270 nan 0.000 0.428 141 V N 3.796 123.754 119.914 0.073 0.000 2.459 141 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 141 V C -0.409 175.695 176.094 0.016 0.000 1.029 141 V CA -0.600 61.684 62.300 -0.027 0.000 0.874 141 V CB 1.855 33.619 31.823 -0.098 0.000 0.985 141 V HN 0.586 nan 8.190 nan 0.000 0.438 142 V N 7.335 127.234 119.914 -0.024 0.000 2.448 142 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 142 V C -2.215 173.845 176.094 -0.056 0.000 1.025 142 V CA -1.744 60.537 62.300 -0.031 0.000 0.859 142 V CB 2.172 33.964 31.823 -0.050 0.000 0.988 142 V HN 0.751 nan 8.190 nan 0.000 0.431 143 P HA 0.285 nan 4.420 nan 0.000 0.284 143 P C -1.007 176.256 177.300 -0.060 0.000 1.253 143 P CA -0.288 62.787 63.100 -0.042 0.000 0.800 143 P CB 1.418 33.107 31.700 -0.019 0.000 0.961 144 N N 1.701 120.359 118.700 -0.070 0.000 2.396 144 N HA 0.216 4.956 4.740 -0.000 0.000 0.275 144 N C -1.586 173.888 175.510 -0.061 0.000 1.218 144 N CA -0.356 52.647 53.050 -0.079 0.000 0.812 144 N CB 2.338 40.750 38.487 -0.126 0.000 1.592 144 N HN 0.220 nan 8.380 nan 0.000 0.480 145 E N 1.774 121.943 120.200 -0.052 0.000 2.158 145 E HA 0.553 4.903 4.350 -0.000 0.000 0.271 145 E C -0.972 175.606 176.600 -0.037 0.000 0.911 145 E CA -0.364 56.013 56.400 -0.038 0.000 0.767 145 E CB 0.823 30.506 29.700 -0.027 0.000 1.120 145 E HN 0.460 nan 8.360 nan 0.000 0.405 146 I N 5.723 126.274 120.570 -0.032 0.000 2.439 146 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 146 I C -0.166 175.941 176.117 -0.017 0.000 1.021 146 I CA -0.681 60.604 61.300 -0.025 0.000 1.091 146 I CB 1.574 39.558 38.000 -0.027 0.000 1.242 146 I HN 0.511 nan 8.210 nan 0.000 0.439 147 I N 7.013 127.575 120.570 -0.012 0.000 2.382 147 I HA 0.304 4.474 4.170 -0.000 0.000 0.297 147 I C 1.114 177.227 176.117 -0.007 0.000 1.172 147 I CA 0.319 61.613 61.300 -0.009 0.000 1.825 147 I CB -0.986 37.010 38.000 -0.007 0.000 1.509 147 I HN 0.954 nan 8.210 nan 0.000 0.842 148 G N 2.936 111.732 108.800 -0.008 0.000 2.317 148 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.196 148 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.196 148 G C -0.303 174.593 174.900 -0.005 0.000 1.255 148 G CA -0.714 44.383 45.100 -0.006 0.000 1.243 148 G HN 0.324 nan 8.290 nan 0.000 0.535 149 S N 0.463 116.160 115.700 -0.004 0.000 2.784 149 S HA 0.202 4.672 4.470 -0.000 0.000 0.322 149 S C 1.657 176.257 174.600 -0.000 0.000 1.234 149 S CA 0.376 58.574 58.200 -0.002 0.000 1.064 149 S CB 1.236 64.434 63.200 -0.003 0.000 0.787 149 S HN 1.221 nan 8.310 nan 0.000 0.506 150 V N 4.639 124.553 119.914 0.000 0.000 2.649 150 V HA -0.055 4.065 4.120 -0.000 0.000 0.248 150 V C 2.428 178.528 176.094 0.010 0.000 1.054 150 V CA 0.920 63.221 62.300 0.002 0.000 1.073 150 V CB -0.446 31.378 31.823 0.001 0.000 0.699 150 V HN 0.648 nan 8.190 nan 0.000 0.463 151 R N 0.961 121.464 120.500 0.005 0.000 2.070 151 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 151 R C 2.269 178.571 176.300 0.003 0.000 1.137 151 R CA 1.246 57.344 56.100 -0.003 0.000 0.945 151 R CB -0.596 29.694 30.300 -0.016 0.000 0.845 151 R HN 0.472 nan 8.270 nan 0.000 0.430 152 K N 0.753 121.154 120.400 0.002 0.000 2.044 152 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 152 K C 0.903 177.531 176.600 0.048 0.000 1.049 152 K CA 0.834 57.126 56.287 0.008 0.000 0.927 152 K CB -0.224 32.278 32.500 0.002 0.000 0.713 152 K HN 0.026 nan 8.250 nan 0.000 0.443 153 Q N 0.462 120.290 119.800 0.048 0.000 2.262 153 Q HA -0.026 4.314 4.340 -0.000 0.000 0.298 153 Q C -1.303 174.782 176.000 0.141 0.000 1.083 153 Q CA 0.743 56.587 55.803 0.069 0.000 0.962 153 Q CB -0.049 28.704 28.738 0.024 0.000 1.104 153 Q HN 0.141 nan 8.270 nan 0.000 0.376 154 F N 5.615 125.557 119.950 -0.014 0.000 2.831 154 F HA 0.485 5.012 4.527 -0.000 0.000 0.346 154 F C -2.099 173.711 175.800 0.017 0.000 1.224 154 F CA -0.661 57.339 58.000 -0.001 0.000 1.048 154 F CB 0.848 39.837 39.000 -0.019 0.000 1.339 154 F HN 0.437 nan 8.300 nan 0.000 0.514 155 L N 6.892 127.912 121.223 -0.338 0.000 2.409 155 L HA 0.412 4.752 4.340 -0.000 0.000 0.272 155 L C -0.213 176.482 176.870 -0.292 0.000 0.980 155 L CA -0.944 53.765 54.840 -0.219 0.000 0.826 155 L CB 2.415 44.440 42.059 -0.056 0.000 1.268 155 L HN 0.608 nan 8.230 nan 0.000 0.407 156 L N 3.851 124.941 121.223 -0.222 0.000 2.869 156 L HA 0.036 4.376 4.340 -0.000 0.000 0.240 156 L C 0.360 177.216 176.870 -0.023 0.000 1.448 156 L CA 0.107 54.861 54.840 -0.144 0.000 1.158 156 L CB -0.945 41.075 42.059 -0.066 0.000 1.497 156 L HN 0.423 nan 8.230 nan 0.000 0.447 157 F N 0.000 119.864 119.950 -0.143 0.000 2.286 157 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 157 F CA 0.000 57.944 58.000 -0.094 0.000 1.383 157 F CB 0.000 38.944 39.000 -0.093 0.000 1.145 157 F HN 0.000 nan 8.300 nan 0.000 0.574