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 2xzm_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 0.017 0.000 1.302 2 D N 0.313 120.733 120.400 0.032 0.000 2.735 2 D HA 0.087 4.727 4.640 -0.000 0.000 0.267 2 D C 1.627 177.956 176.300 0.049 0.000 1.081 2 D CA 1.587 55.610 54.000 0.039 0.000 0.980 2 D CB -0.134 40.687 40.800 0.035 0.000 1.129 2 D HN 0.053 nan 8.370 nan 0.000 0.459 3 T N 0.542 115.126 114.554 0.050 0.000 2.929 3 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 3 T C 1.702 176.443 174.700 0.068 0.000 1.085 3 T CA 1.202 63.342 62.100 0.065 0.000 1.125 3 T CB -0.059 68.849 68.868 0.067 0.000 0.874 3 T HN 0.036 nan 8.240 nan 0.000 0.494 4 Q N 0.947 120.780 119.800 0.056 0.000 1.984 4 Q HA 0.113 4.453 4.340 -0.000 0.000 0.196 4 Q C 2.041 178.084 176.000 0.072 0.000 0.975 4 Q CA 1.315 57.153 55.803 0.059 0.000 0.827 4 Q CB -0.365 28.398 28.738 0.042 0.000 0.894 4 Q HN 0.524 nan 8.270 nan 0.000 0.438 5 I N -0.288 120.323 120.570 0.068 0.000 2.185 5 I HA -0.099 4.071 4.170 -0.000 0.000 0.235 5 I C 0.449 176.622 176.117 0.092 0.000 1.069 5 I CA 0.370 61.722 61.300 0.087 0.000 1.354 5 I CB -0.283 37.761 38.000 0.074 0.000 1.093 5 I HN 0.265 nan 8.210 nan 0.000 0.411 6 Q N 2.060 121.904 119.800 0.073 0.000 2.363 6 Q HA -0.267 4.073 4.340 -0.000 0.000 0.294 6 Q C 0.572 176.613 176.000 0.069 0.000 1.219 6 Q CA 0.885 56.727 55.803 0.065 0.000 0.955 6 Q CB -0.504 28.268 28.738 0.057 0.000 1.056 6 Q HN 0.386 nan 8.270 nan 0.000 0.297 7 R N -0.297 120.253 120.500 0.083 0.000 1.804 7 R HA -0.335 4.005 4.340 -0.000 0.000 0.082 7 R C 0.573 176.933 176.300 0.101 0.000 0.945 7 R CA 1.927 58.076 56.100 0.083 0.000 1.841 7 R CB -2.133 28.183 30.300 0.025 0.000 0.352 7 R HN 0.950 nan 8.270 nan 0.000 0.703 8 A N 1.119 123.944 122.820 0.009 0.000 2.639 8 A HA -0.007 4.313 4.320 -0.000 0.000 0.229 8 A C -0.218 177.479 177.584 0.189 0.000 1.062 8 A CA 0.991 52.998 52.037 -0.049 0.000 0.761 8 A CB -0.204 18.791 19.000 -0.009 0.000 0.988 8 A HN 0.393 nan 8.150 nan 0.000 0.510 9 Y N 1.041 121.359 120.300 0.030 0.000 2.880 9 Y HA 0.509 5.059 4.550 -0.000 0.000 0.386 9 Y C 0.610 176.532 175.900 0.038 0.000 1.172 9 Y CA 0.196 58.314 58.100 0.030 0.000 1.770 9 Y CB -0.911 37.564 38.460 0.025 0.000 1.809 9 Y HN 0.830 nan 8.280 nan 0.000 0.472 10 Q N 1.109 121.024 119.800 0.192 0.000 3.460 10 Q HA 0.021 4.361 4.340 -0.000 0.000 0.130 10 Q C -1.891 174.179 176.000 0.116 0.000 0.975 10 Q CA -0.421 55.463 55.803 0.135 0.000 1.210 10 Q CB -0.014 28.805 28.738 0.135 0.000 1.754 10 Q HN 0.311 nan 8.270 nan 0.000 0.597 11 K N 2.860 123.325 120.400 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 -0.617 55.735 56.287 0.107 0.000 1.068 11 K CB 1.334 33.894 32.500 0.100 0.000 1.286 11 K HN 0.576 nan 8.250 nan 0.000 0.553 12 Q N 0.481 120.369 119.800 0.147 0.000 2.782 12 Q HA 0.364 4.704 4.340 -0.000 0.000 0.186 12 Q C -0.039 176.056 176.000 0.158 0.000 1.106 12 Q CA -0.265 55.636 55.803 0.164 0.000 0.757 12 Q CB 0.749 29.704 28.738 0.362 0.000 3.979 12 Q HN 0.406 nan 8.270 nan 0.000 0.389 13 D N -2.289 118.233 120.400 0.204 0.000 2.781 13 D HA 0.386 5.026 4.640 -0.000 0.000 0.295 13 D C 0.640 177.037 176.300 0.162 0.000 1.143 13 D CA -0.264 53.835 54.000 0.165 0.000 1.076 13 D CB 1.528 42.421 40.800 0.156 0.000 1.444 13 D HN 0.468 nan 8.370 nan 0.000 0.567 14 G N -0.694 108.145 108.800 0.066 0.000 2.426 14 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 14 G HA3 0.026 3.986 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 0.348 45.430 45.100 -0.030 0.000 0.802 14 G HN 0.261 nan 8.290 nan 0.000 0.534 15 V N 2.032 122.029 119.914 0.138 0.000 2.258 15 V HA 0.249 4.369 4.120 -0.000 0.000 0.258 15 V C 0.004 176.237 176.094 0.232 0.000 1.121 15 V CA -0.829 61.593 62.300 0.203 0.000 0.942 15 V CB 0.284 32.272 31.823 0.275 0.000 1.170 15 V HN 0.256 nan 8.190 nan 0.000 0.487 16 F N 4.738 124.712 119.950 0.040 0.000 2.586 16 F HA 0.027 4.554 4.527 -0.000 0.000 0.325 16 F C 1.342 177.161 175.800 0.032 0.000 1.329 16 F CA 0.361 58.380 58.000 0.032 0.000 1.439 16 F CB -0.779 38.233 39.000 0.020 0.000 1.327 16 F HN 0.411 nan 8.300 nan 0.000 0.567 17 L N -0.122 121.102 121.223 0.002 0.000 1.863 17 L HA -0.170 4.170 4.340 -0.000 0.000 0.225 17 L C 1.805 178.588 176.870 -0.146 0.000 1.098 17 L CA 1.229 56.045 54.840 -0.040 0.000 0.814 17 L CB -1.054 41.002 42.059 -0.005 0.000 0.888 17 L HN 0.342 nan 8.230 nan 0.000 0.431 18 N N -1.437 117.184 118.700 -0.133 0.000 1.192 18 N HA -0.321 4.419 4.740 -0.000 0.000 0.127 18 N C 1.050 176.490 175.510 -0.117 0.000 0.811 18 N CA 0.718 53.676 53.050 -0.153 0.000 0.897 18 N CB -0.937 37.390 38.487 -0.267 0.000 1.110 18 N HN 0.301 nan 8.380 nan 0.000 0.573 19 S N 0.811 116.432 115.700 -0.132 0.000 2.432 19 S HA -0.290 4.180 4.470 -0.000 0.000 0.243 19 S C 1.448 176.013 174.600 -0.059 0.000 1.069 19 S CA 2.353 60.501 58.200 -0.087 0.000 1.047 19 S CB -0.476 62.669 63.200 -0.091 0.000 0.854 19 S HN 0.403 nan 8.310 nan 0.000 0.474 20 K N 0.913 121.276 120.400 -0.061 0.000 2.167 20 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 20 K C 1.935 178.519 176.600 -0.025 0.000 1.052 20 K CA 0.504 56.772 56.287 -0.030 0.000 0.956 20 K CB -0.084 32.406 32.500 -0.017 0.000 0.735 20 K HN 0.075 nan 8.250 nan 0.000 0.451 21 K N 1.440 121.819 120.400 -0.035 0.000 2.173 21 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 21 K C 1.836 178.422 176.600 -0.024 0.000 1.046 21 K CA 1.113 57.383 56.287 -0.028 0.000 0.929 21 K CB -0.414 32.065 32.500 -0.036 0.000 0.720 21 K HN 0.255 nan 8.250 nan 0.000 0.453 22 L N 0.776 121.983 121.223 -0.026 0.000 2.651 22 L HA -0.165 4.175 4.340 -0.000 0.000 0.236 22 L C 2.046 178.907 176.870 -0.015 0.000 1.173 22 L CA 0.378 55.205 54.840 -0.021 0.000 0.843 22 L CB -0.289 41.758 42.059 -0.021 0.000 0.964 22 L HN 0.125 nan 8.230 nan 0.000 0.454 23 L N -0.796 120.419 121.223 -0.013 0.000 2.168 23 L HA 0.045 4.385 4.340 -0.000 0.000 0.203 23 L C 2.081 178.946 176.870 -0.008 0.000 1.078 23 L CA 0.544 55.379 54.840 -0.008 0.000 0.780 23 L CB -0.297 41.759 42.059 -0.005 0.000 0.939 23 L HN 0.138 nan 8.230 nan 0.000 0.451 24 A N 0.134 122.948 122.820 -0.010 0.000 2.543 24 A HA 0.058 4.378 4.320 -0.000 0.000 0.258 24 A C 0.213 177.790 177.584 -0.013 0.000 1.391 24 A CA -0.210 51.821 52.037 -0.010 0.000 1.066 24 A CB -0.949 18.044 19.000 -0.011 0.000 0.972 24 A HN 0.276 nan 8.150 nan 0.000 0.560 25 K N -0.412 119.981 120.400 -0.012 0.000 5.029 25 K HA -0.200 4.120 4.320 -0.000 0.000 0.303 25 K C -0.668 175.922 176.600 -0.016 0.000 0.753 25 K CA 1.086 57.365 56.287 -0.013 0.000 0.889 25 K CB -0.704 31.789 32.500 -0.011 0.000 1.950 25 K HN 0.557 nan 8.250 nan 0.000 0.390 26 K N 0.256 120.645 120.400 -0.019 0.000 2.577 26 K HA 0.091 4.411 4.320 -0.000 0.000 0.267 26 K C 0.252 176.838 176.600 -0.024 0.000 0.979 26 K CA -0.211 56.063 56.287 -0.022 0.000 0.942 26 K CB 1.047 33.532 32.500 -0.024 0.000 1.343 26 K HN 0.163 nan 8.250 nan 0.000 0.436 27 T N 0.120 114.660 114.554 -0.023 0.000 4.399 27 T HA -0.050 4.300 4.350 -0.000 0.000 0.207 27 T C 0.400 175.082 174.700 -0.031 0.000 0.948 27 T CA 0.858 62.943 62.100 -0.025 0.000 2.140 27 T CB -0.227 68.628 68.868 -0.022 0.000 1.283 27 T HN 0.668 nan 8.240 nan 0.000 0.301 28 S N 0.199 115.880 115.700 -0.031 0.000 2.539 28 S HA 0.796 5.266 4.470 -0.000 0.000 0.235 28 S C -0.330 174.250 174.600 -0.034 0.000 1.326 28 S CA -0.231 57.947 58.200 -0.037 0.000 1.183 28 S CB 1.257 64.433 63.200 -0.040 0.000 1.073 28 S HN 0.844 nan 8.310 nan 0.000 0.480 29 A N 2.748 125.546 122.820 -0.037 0.000 2.032 29 A HA 0.849 5.169 4.320 -0.000 0.000 0.169 29 A C 0.918 178.476 177.584 -0.043 0.000 1.369 29 A CA -0.028 51.987 52.037 -0.037 0.000 2.498 29 A CB -0.702 18.278 19.000 -0.033 0.000 2.850 29 A HN 1.557 nan 8.150 nan 0.000 1.174 30 G N 0.363 109.136 108.800 -0.046 0.000 2.527 30 G HA2 0.419 4.379 3.960 -0.000 0.000 0.288 30 G HA3 0.419 4.379 3.960 -0.000 0.000 0.288 30 G C -0.485 174.380 174.900 -0.058 0.000 0.651 30 G CA 1.055 46.121 45.100 -0.057 0.000 2.096 30 G HN 1.198 nan 8.290 nan 0.000 0.520 31 V N 2.563 122.445 119.914 -0.054 0.000 2.775 31 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 31 V C -0.162 175.916 176.094 -0.026 0.000 1.226 31 V CA -0.980 61.295 62.300 -0.042 0.000 0.934 31 V CB 1.968 33.773 31.823 -0.030 0.000 1.056 31 V HN 0.813 nan 8.190 nan 0.000 0.436 32 R N 2.740 123.232 120.500 -0.014 0.000 2.692 32 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 32 R C -1.970 174.384 176.300 0.090 0.000 1.030 32 R CA -0.759 55.358 56.100 0.029 0.000 0.882 32 R CB 1.922 32.209 30.300 -0.023 0.000 1.250 32 R HN 0.647 nan 8.270 nan 0.000 0.465 33 Y N 2.245 122.587 120.300 0.071 0.000 2.496 33 Y HA 0.175 4.725 4.550 -0.000 0.000 0.334 33 Y C -1.217 174.800 175.900 0.195 0.000 1.080 33 Y CA 0.419 58.590 58.100 0.118 0.000 1.355 33 Y CB 0.243 38.765 38.460 0.103 0.000 1.193 33 Y HN 0.419 nan 8.280 nan 0.000 0.523 34 Y N 6.869 126.691 120.300 -0.797 0.000 2.387 34 Y HA 0.558 5.108 4.550 -0.000 0.000 0.336 34 Y C -0.504 175.024 175.900 -0.619 0.000 1.067 34 Y CA -1.195 56.607 58.100 -0.498 0.000 1.114 34 Y CB 1.136 39.410 38.460 -0.310 0.000 1.208 34 Y HN 0.718 nan 8.280 nan 0.000 0.458 35 K N 2.548 122.521 120.400 -0.711 0.000 2.499 35 K HA 0.460 4.780 4.320 -0.000 0.000 0.284 35 K C -2.087 174.332 176.600 -0.302 0.000 1.039 35 K CA -0.919 55.174 56.287 -0.324 0.000 0.873 35 K CB 2.025 34.594 32.500 0.116 0.000 1.545 35 K HN 0.610 nan 8.250 nan 0.000 0.402 36 N N 1.315 119.983 118.700 -0.054 0.000 2.875 36 N HA 0.160 4.900 4.740 -0.000 0.000 0.253 36 N C 0.211 175.780 175.510 0.098 0.000 1.296 36 N CA -0.380 52.675 53.050 0.010 0.000 0.816 36 N CB 0.443 38.891 38.487 -0.064 0.000 1.504 36 N HN 0.641 nan 8.380 nan 0.000 0.582 37 I N 0.391 121.072 120.570 0.185 0.000 2.657 37 I HA 0.134 4.304 4.170 -0.000 0.000 0.261 37 I C 1.443 177.612 176.117 0.086 0.000 1.212 37 I CA 0.667 62.026 61.300 0.099 0.000 1.453 37 I CB -1.035 36.988 38.000 0.038 0.000 1.092 37 I HN 0.586 nan 8.210 nan 0.000 0.452 38 G N 1.706 110.586 108.800 0.132 0.000 2.574 38 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.286 38 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.286 38 G C 0.261 175.279 174.900 0.197 0.000 1.212 38 G CA 0.274 45.456 45.100 0.137 0.000 0.979 38 G HN 0.834 nan 8.290 nan 0.000 0.557 39 L N -0.331 120.991 121.223 0.165 0.000 4.040 39 L HA 0.020 4.360 4.340 -0.000 0.000 0.410 39 L C 1.754 178.851 176.870 0.379 0.000 1.187 39 L CA 2.648 57.616 54.840 0.214 0.000 0.956 39 L CB -1.146 40.997 42.059 0.140 0.000 2.022 39 L HN 3.027 nan 8.230 nan 0.000 0.897 40 G N -1.788 107.174 108.800 0.269 0.000 2.198 40 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 40 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 40 G C -0.040 174.944 174.900 0.141 0.000 1.042 40 G CA 0.158 45.361 45.100 0.171 0.000 0.791 40 G HN 0.468 nan 8.290 nan 0.000 0.502 41 F N 0.059 120.054 119.950 0.075 0.000 2.493 41 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 41 F C 0.491 176.330 175.800 0.064 0.000 1.126 41 F CA -1.191 56.869 58.000 0.101 0.000 0.937 41 F CB 1.793 40.898 39.000 0.175 0.000 1.146 41 F HN 0.070 nan 8.300 nan 0.000 0.442 42 K N 1.559 122.045 120.400 0.143 0.000 2.295 42 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 42 K C -0.464 176.102 176.600 -0.057 0.000 1.011 42 K CA -0.085 56.224 56.287 0.037 0.000 0.953 42 K CB 0.764 33.265 32.500 0.001 0.000 0.956 42 K HN 0.631 nan 8.250 nan 0.000 0.477 43 T N 6.677 121.106 114.554 -0.208 0.000 2.738 43 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 43 T C -2.397 172.041 174.700 -0.436 0.000 0.962 43 T CA -1.259 60.498 62.100 -0.572 0.000 0.972 43 T CB 0.985 69.526 68.868 -0.544 0.000 0.928 43 T HN 0.546 nan 8.240 nan 0.000 0.474 44 P HA -0.073 nan 4.420 nan 0.000 0.259 44 P C 0.661 177.865 177.300 -0.160 0.000 1.155 44 P CA 0.158 63.088 63.100 -0.284 0.000 0.759 44 P CB 0.907 32.388 31.700 -0.365 0.000 0.753 45 K N 3.912 124.266 120.400 -0.076 0.000 2.026 45 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 45 K C 1.769 178.357 176.600 -0.020 0.000 1.048 45 K CA 1.466 57.733 56.287 -0.033 0.000 0.929 45 K CB -0.348 32.141 32.500 -0.018 0.000 0.713 45 K HN 0.157 nan 8.250 nan 0.000 0.439 46 E N 0.467 120.660 120.200 -0.012 0.000 2.160 46 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 46 E C 1.902 178.538 176.600 0.060 0.000 0.991 46 E CA 1.212 57.628 56.400 0.026 0.000 0.810 46 E CB -0.389 29.340 29.700 0.047 0.000 0.742 46 E HN 0.493 nan 8.360 nan 0.000 0.466 47 A N 0.680 123.523 122.820 0.038 0.000 1.940 47 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 47 A C 2.291 179.888 177.584 0.021 0.000 1.176 47 A CA 1.475 53.587 52.037 0.125 0.000 0.631 47 A CB -0.573 18.442 19.000 0.025 0.000 0.814 47 A HN 0.268 nan 8.150 nan 0.000 0.446 48 I N 0.276 120.862 120.570 0.027 0.000 2.162 48 I HA -0.147 4.023 4.170 -0.000 0.000 0.238 48 I C 1.329 177.401 176.117 -0.075 0.000 1.076 48 I CA 1.200 62.515 61.300 0.025 0.000 1.353 48 I CB -0.521 37.507 38.000 0.045 0.000 1.063 48 I HN 0.392 nan 8.210 nan 0.000 0.408 49 E N 2.580 122.738 120.200 -0.069 0.000 2.422 49 E HA 0.270 4.620 4.350 -0.000 0.000 0.267 49 E C 0.248 176.801 176.600 -0.080 0.000 1.466 49 E CA -0.116 56.238 56.400 -0.077 0.000 1.767 49 E CB -0.098 29.569 29.700 -0.054 0.000 1.471 49 E HN 0.363 nan 8.360 nan 0.000 0.446 50 G N -0.277 108.427 108.800 -0.160 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 0.289 175.051 174.900 -0.230 0.000 1.189 50 G CA -0.519 44.466 45.100 -0.192 0.000 0.962 50 G HN 0.056 nan 8.290 nan 0.000 0.486 51 T N -0.216 114.270 114.554 -0.113 0.000 3.023 51 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 51 T C 0.432 175.128 174.700 -0.006 0.000 1.038 51 T CA -0.018 62.047 62.100 -0.058 0.000 0.962 51 T CB -0.300 68.572 68.868 0.007 0.000 1.018 51 T HN 0.558 nan 8.240 nan 0.000 0.521 52 Y N 1.413 121.745 120.300 0.052 0.000 2.610 52 Y HA 0.420 4.970 4.550 -0.000 0.000 0.332 52 Y C -0.386 175.559 175.900 0.075 0.000 1.201 52 Y CA -1.694 56.443 58.100 0.062 0.000 1.465 52 Y CB 0.016 38.514 38.460 0.063 0.000 1.283 52 Y HN -0.186 nan 8.280 nan 0.000 0.563 53 V N 5.764 125.885 119.914 0.346 0.000 2.204 53 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 53 V C -0.357 175.891 176.094 0.257 0.000 1.106 53 V CA -0.580 61.879 62.300 0.264 0.000 0.947 53 V CB 0.063 31.982 31.823 0.159 0.000 1.164 53 V HN 0.909 nan 8.190 nan 0.000 0.461 54 D N 3.038 123.640 120.400 0.337 0.000 2.427 54 D HA 0.260 4.900 4.640 -0.000 0.000 0.226 54 D C 0.866 177.269 176.300 0.172 0.000 1.076 54 D CA -0.468 53.648 54.000 0.194 0.000 0.849 54 D CB 1.489 42.344 40.800 0.091 0.000 1.052 54 D HN 0.365 nan 8.370 nan 0.000 0.515 55 K N 2.066 122.528 120.400 0.103 0.000 2.148 55 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 55 K C 1.257 177.865 176.600 0.014 0.000 1.050 55 K CA 0.834 57.150 56.287 0.047 0.000 0.942 55 K CB 0.336 32.841 32.500 0.008 0.000 0.724 55 K HN 0.231 nan 8.250 nan 0.000 0.446 56 K N 0.695 121.098 120.400 0.005 0.000 2.522 56 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 56 K C 0.331 176.983 176.600 0.087 0.000 1.026 56 K CA -0.234 56.003 56.287 -0.084 0.000 1.119 56 K CB -0.076 32.131 32.500 -0.488 0.000 0.856 56 K HN 0.137 nan 8.250 nan 0.000 0.513 57 C N 1.646 121.013 119.300 0.110 0.000 2.459 57 C HA 0.310 4.770 4.460 -0.000 0.000 0.374 57 C C -1.526 173.441 174.990 -0.038 0.000 1.241 57 C CA -2.069 56.999 59.018 0.083 0.000 2.352 57 C CB 0.681 28.509 27.740 0.147 0.000 2.490 57 C HN 0.292 nan 8.230 nan 0.000 0.583 58 P HA 0.195 nan 4.420 nan 0.000 0.262 58 P C 0.063 177.047 177.300 -0.527 0.000 1.304 58 P CA 0.593 63.419 63.100 -0.456 0.000 0.859 58 P CB 0.004 31.307 31.700 -0.662 0.000 1.310 59 F N -1.479 118.534 119.950 0.106 0.000 2.876 59 F HA 0.224 4.751 4.527 -0.000 0.000 0.344 59 F C 1.405 177.329 175.800 0.207 0.000 1.029 59 F CA 0.281 58.335 58.000 0.090 0.000 1.154 59 F CB -0.438 38.579 39.000 0.029 0.000 1.040 59 F HN -0.254 nan 8.300 nan 0.000 0.576 60 T N -1.152 113.643 114.554 0.401 0.000 3.182 60 T HA 0.339 4.689 4.350 -0.000 0.000 0.277 60 T C 0.257 175.108 174.700 0.251 0.000 1.013 60 T CA 0.275 62.630 62.100 0.425 0.000 0.900 60 T CB 0.290 69.428 68.868 0.449 0.000 1.098 60 T HN 0.072 nan 8.240 nan 0.000 0.543 61 S N 0.696 116.476 115.700 0.134 0.000 2.643 61 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 61 S C -1.253 173.275 174.600 -0.120 0.000 1.166 61 S CA -0.720 57.433 58.200 -0.079 0.000 0.815 61 S CB 1.166 64.349 63.200 -0.029 0.000 1.139 61 S HN 0.051 nan 8.310 nan 0.000 0.472 62 N N 1.933 120.534 118.700 -0.166 0.000 2.843 62 N HA 0.161 4.901 4.740 -0.000 0.000 0.284 62 N C -0.734 174.729 175.510 -0.077 0.000 1.274 62 N CA -0.087 52.892 53.050 -0.119 0.000 1.045 62 N CB -0.652 37.756 38.487 -0.131 0.000 1.370 62 N HN 0.517 nan 8.380 nan 0.000 0.525 63 L N 1.161 122.345 121.223 -0.066 0.000 2.265 63 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 63 L C 0.287 177.114 176.870 -0.071 0.000 1.033 63 L CA -0.441 54.355 54.840 -0.073 0.000 0.814 63 L CB 1.123 43.135 42.059 -0.079 0.000 1.203 63 L HN 0.094 nan 8.230 nan 0.000 0.423 64 S N 5.489 121.148 115.700 -0.068 0.000 2.707 64 S HA 0.775 5.245 4.470 -0.000 0.000 0.276 64 S C -0.120 174.431 174.600 -0.081 0.000 1.179 64 S CA -0.770 57.392 58.200 -0.063 0.000 0.992 64 S CB 1.071 64.242 63.200 -0.048 0.000 1.030 64 S HN 0.592 nan 8.310 nan 0.000 0.554 65 I N 1.065 121.589 120.570 -0.077 0.000 2.534 65 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 65 I C -0.834 175.248 176.117 -0.058 0.000 1.077 65 I CA -0.737 60.512 61.300 -0.085 0.000 1.051 65 I CB 2.081 40.001 38.000 -0.132 0.000 1.234 65 I HN 0.838 nan 8.210 nan 0.000 0.425 66 R N 3.992 124.467 120.500 -0.043 0.000 2.510 66 R HA 0.724 5.064 4.340 -0.000 0.000 0.287 66 R C 0.162 176.460 176.300 -0.003 0.000 1.084 66 R CA -0.360 55.726 56.100 -0.023 0.000 0.934 66 R CB 1.812 32.094 30.300 -0.029 0.000 1.201 66 R HN 0.809 nan 8.270 nan 0.000 0.431 67 G N 3.258 112.064 108.800 0.010 0.000 4.269 67 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.290 67 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.290 67 G C -0.746 174.183 174.900 0.048 0.000 1.570 67 G CA 0.186 45.301 45.100 0.025 0.000 1.072 67 G HN 0.562 nan 8.290 nan 0.000 0.681 68 K N 1.931 122.379 120.400 0.081 0.000 2.383 68 K HA 0.602 4.922 4.320 -0.000 0.000 0.286 68 K C 0.096 176.782 176.600 0.144 0.000 1.051 68 K CA 0.462 56.825 56.287 0.126 0.000 0.974 68 K CB 0.707 33.339 32.500 0.220 0.000 0.968 68 K HN 0.590 nan 8.250 nan 0.000 0.475 69 I N 3.405 124.013 120.570 0.064 0.000 2.498 69 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 69 I C -0.390 175.704 176.117 -0.039 0.000 1.032 69 I CA -1.127 60.199 61.300 0.042 0.000 1.073 69 I CB 1.259 39.312 38.000 0.089 0.000 1.251 69 I HN 0.419 nan 8.210 nan 0.000 0.426 70 I N 4.363 124.871 120.570 -0.103 0.000 2.740 70 I HA 0.520 4.690 4.170 -0.000 0.000 0.303 70 I C -0.565 175.511 176.117 -0.068 0.000 1.044 70 I CA -0.809 60.390 61.300 -0.168 0.000 1.064 70 I CB 2.178 39.948 38.000 -0.383 0.000 1.249 70 I HN 0.483 nan 8.210 nan 0.000 0.433 71 K N 2.515 122.880 120.400 -0.059 0.000 2.507 71 K HA 0.762 5.082 4.320 -0.000 0.000 0.252 71 K C -0.715 175.989 176.600 0.173 0.000 0.943 71 K CA -0.570 55.775 56.287 0.097 0.000 0.808 71 K CB 2.408 34.874 32.500 -0.056 0.000 1.142 71 K HN 0.900 nan 8.250 nan 0.000 0.426 72 G N 1.569 110.509 108.800 0.233 0.000 2.677 72 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 72 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 72 G C -2.040 172.898 174.900 0.064 0.000 1.435 72 G CA -0.788 44.415 45.100 0.172 0.000 0.826 72 G HN 0.365 nan 8.290 nan 0.000 0.491 73 L N 0.632 121.866 121.223 0.018 0.000 2.436 73 L HA 0.681 5.021 4.340 -0.000 0.000 0.265 73 L C 0.187 177.037 176.870 -0.034 0.000 1.168 73 L CA -0.293 54.511 54.840 -0.061 0.000 0.815 73 L CB 1.563 43.581 42.059 -0.068 0.000 1.109 73 L HN 0.318 nan 8.230 nan 0.000 0.462 74 V N 6.118 126.001 119.914 -0.051 0.000 2.509 74 V HA 0.220 4.340 4.120 -0.000 0.000 0.284 74 V C 1.073 177.157 176.094 -0.018 0.000 1.047 74 V CA -0.015 62.264 62.300 -0.035 0.000 0.952 74 V CB 1.302 33.094 31.823 -0.051 0.000 0.988 74 V HN 0.838 nan 8.190 nan 0.000 0.469 75 I N 2.187 122.756 120.570 -0.002 0.000 2.681 75 I HA 0.081 4.251 4.170 -0.000 0.000 0.247 75 I C 0.927 177.046 176.117 0.005 0.000 1.091 75 I CA 0.619 61.925 61.300 0.010 0.000 1.442 75 I CB 0.572 38.591 38.000 0.032 0.000 1.219 75 I HN 0.732 nan 8.210 nan 0.000 0.451 76 S N -1.102 114.601 115.700 0.005 0.000 2.532 76 S HA 0.392 4.861 4.470 -0.000 0.000 0.301 76 S C 0.072 174.669 174.600 -0.005 0.000 1.083 76 S CA -0.548 57.654 58.200 0.002 0.000 1.025 76 S CB 2.021 65.227 63.200 0.010 0.000 1.056 76 S HN 0.049 nan 8.310 nan 0.000 0.494 77 T N 0.933 115.483 114.554 -0.006 0.000 3.014 77 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 77 T C 0.792 175.489 174.700 -0.005 0.000 1.060 77 T CA 0.001 62.096 62.100 -0.010 0.000 1.040 77 T CB -0.120 68.742 68.868 -0.009 0.000 0.971 77 T HN 0.714 nan 8.240 nan 0.000 0.497 78 K N 1.736 122.136 120.400 0.000 0.000 2.170 78 K HA 0.264 4.584 4.320 -0.000 0.000 0.241 78 K C 0.050 176.653 176.600 0.005 0.000 1.071 78 K CA 0.059 56.348 56.287 0.004 0.000 0.822 78 K CB 0.027 32.531 32.500 0.007 0.000 1.097 78 K HN 0.191 nan 8.250 nan 0.000 0.522 79 M N -1.069 118.537 119.600 0.009 0.000 5.488 79 M HA -0.171 4.309 4.480 -0.000 0.000 0.157 79 M C -0.937 175.371 176.300 0.013 0.000 1.251 79 M CA 0.065 55.373 55.300 0.014 0.000 1.181 79 M CB -0.720 31.891 32.600 0.019 0.000 1.099 79 M HN 0.678 nan 8.290 nan 0.000 0.190 80 N N 3.706 122.419 118.700 0.021 0.000 2.402 80 N HA 0.224 4.964 4.740 -0.000 0.000 0.259 80 N C -0.054 175.474 175.510 0.031 0.000 1.167 80 N CA 0.179 53.244 53.050 0.024 0.000 0.949 80 N CB 0.474 38.979 38.487 0.030 0.000 1.212 80 N HN 0.496 nan 8.380 nan 0.000 0.493 81 R N -0.166 120.323 120.500 -0.019 0.000 3.525 81 R HA -0.145 4.195 4.340 -0.000 0.000 0.276 81 R C -0.672 175.534 176.300 -0.157 0.000 1.116 81 R CA 0.675 56.705 56.100 -0.117 0.000 0.745 81 R CB -1.956 28.272 30.300 -0.120 0.000 1.185 81 R HN 0.437 nan 8.270 nan 0.000 0.454 82 T N -0.576 113.956 114.554 -0.036 0.000 2.952 82 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 82 T C -0.582 174.117 174.700 -0.001 0.000 1.064 82 T CA -0.573 61.541 62.100 0.022 0.000 1.008 82 T CB 2.884 71.809 68.868 0.095 0.000 1.078 82 T HN -0.010 nan 8.240 nan 0.000 0.459 83 V N 2.955 122.868 119.914 -0.001 0.000 3.078 83 V HA 0.608 4.727 4.120 -0.000 0.000 0.311 83 V C -0.992 175.109 176.094 0.011 0.000 1.138 83 V CA -1.005 61.291 62.300 -0.007 0.000 1.007 83 V CB 2.340 34.140 31.823 -0.038 0.000 1.045 83 V HN 0.795 nan 8.190 nan 0.000 0.432 84 I N 3.686 124.263 120.570 0.011 0.000 2.330 84 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 84 I C -0.616 175.509 176.117 0.013 0.000 1.001 84 I CA -0.243 61.070 61.300 0.022 0.000 1.193 84 I CB 1.330 39.349 38.000 0.031 0.000 1.345 84 I HN 0.339 nan 8.210 nan 0.000 0.461 85 I N 6.102 126.678 120.570 0.010 0.000 2.437 85 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 85 I C 0.192 176.324 176.117 0.025 0.000 0.984 85 I CA -0.622 60.680 61.300 0.002 0.000 1.214 85 I CB 1.596 39.581 38.000 -0.024 0.000 1.365 85 I HN 0.537 nan 8.210 nan 0.000 0.469 86 R N 5.949 126.475 120.500 0.045 0.000 2.343 86 R HA 0.474 4.814 4.340 -0.000 0.000 0.320 86 R C -0.756 175.598 176.300 0.090 0.000 0.956 86 R CA -0.735 55.420 56.100 0.092 0.000 0.836 86 R CB 1.304 31.684 30.300 0.134 0.000 1.151 86 R HN 0.614 nan 8.270 nan 0.000 0.450 87 R N 2.254 122.820 120.500 0.110 0.000 2.368 87 R HA 0.221 4.561 4.340 -0.000 0.000 0.302 87 R C -1.037 175.379 176.300 0.193 0.000 1.002 87 R CA -0.498 55.668 56.100 0.110 0.000 0.929 87 R CB 1.155 31.490 30.300 0.060 0.000 1.073 87 R HN 0.551 nan 8.270 nan 0.000 0.464 88 D N 4.475 124.920 120.400 0.076 0.000 2.453 88 D HA 0.174 4.814 4.640 -0.000 0.000 0.238 88 D C -1.020 175.283 176.300 0.005 0.000 1.088 88 D CA -0.109 53.856 54.000 -0.058 0.000 0.854 88 D CB 1.217 41.605 40.800 -0.686 0.000 1.076 88 D HN 0.373 nan 8.370 nan 0.000 0.533 89 Y N 0.027 120.359 120.300 0.053 0.000 2.633 89 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 89 Y C -1.137 174.908 175.900 0.242 0.000 1.045 89 Y CA -1.404 56.752 58.100 0.092 0.000 1.098 89 Y CB 0.919 39.424 38.460 0.074 0.000 1.296 89 Y HN 0.074 nan 8.280 nan 0.000 0.494 90 L N 1.989 123.352 121.223 0.233 0.000 2.334 90 L HA 0.462 4.802 4.340 -0.000 0.000 0.275 90 L C -0.940 176.131 176.870 0.335 0.000 1.036 90 L CA -0.915 54.043 54.840 0.198 0.000 0.807 90 L CB 1.395 43.513 42.059 0.098 0.000 1.231 90 L HN 0.785 nan 8.230 nan 0.000 0.438 91 H N 0.911 120.121 119.070 0.233 0.000 2.495 91 H HA 0.342 4.898 4.556 -0.000 0.000 0.348 91 H C -1.315 174.236 175.328 0.371 0.000 1.113 91 H CA -0.496 55.725 56.048 0.289 0.000 1.195 91 H CB 1.341 31.191 29.762 0.147 0.000 1.521 91 H HN 0.389 nan 8.280 nan 0.000 0.509 92 Y N 4.135 124.143 120.300 -0.486 0.000 2.301 92 Y HA 0.454 5.003 4.550 -0.000 0.000 0.325 92 Y C -0.899 174.641 175.900 -0.599 0.000 1.203 92 Y CA -0.582 57.213 58.100 -0.509 0.000 1.255 92 Y CB 1.005 39.265 38.460 -0.334 0.000 1.232 92 Y HN 0.433 nan 8.280 nan 0.000 0.501 93 V N 8.447 127.625 119.914 -1.226 0.000 2.276 93 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 93 V C 0.931 176.515 176.094 -0.851 0.000 1.032 93 V CA -0.716 61.147 62.300 -0.729 0.000 0.810 93 V CB 0.448 32.086 31.823 -0.308 0.000 1.060 93 V HN 0.906 nan 8.190 nan 0.000 0.446 94 R N 3.507 123.633 120.500 -0.623 0.000 2.293 94 R HA -0.308 4.032 4.340 -0.000 0.000 0.245 94 R C 2.017 178.179 176.300 -0.230 0.000 1.105 94 R CA 2.960 58.916 56.100 -0.239 0.000 0.916 94 R CB -0.421 29.855 30.300 -0.039 0.000 0.963 94 R HN 0.672 nan 8.270 nan 0.000 0.429 95 K N -1.612 118.647 120.400 -0.235 0.000 1.965 95 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 95 K C 2.120 178.459 176.600 -0.436 0.000 1.046 95 K CA 2.022 58.099 56.287 -0.350 0.000 0.944 95 K CB -0.409 31.787 32.500 -0.507 0.000 0.726 95 K HN 0.307 nan 8.250 nan 0.000 0.441 96 Y N 0.725 120.916 120.300 -0.181 0.000 2.569 96 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 96 Y C 0.727 176.517 175.900 -0.185 0.000 1.144 96 Y CA 1.073 59.078 58.100 -0.158 0.000 1.321 96 Y CB -0.689 37.681 38.460 -0.150 0.000 0.982 96 Y HN 0.415 nan 8.280 nan 0.000 0.558 97 N N 0.344 118.916 118.700 -0.214 0.000 2.754 97 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 97 N C -0.605 174.801 175.510 -0.173 0.000 1.093 97 N CA 0.051 53.010 53.050 -0.151 0.000 0.699 97 N CB -0.364 38.130 38.487 0.011 0.000 1.016 97 N HN 0.374 nan 8.380 nan 0.000 0.552 98 R N -0.889 119.362 120.500 -0.416 0.000 2.962 98 R HA 0.487 4.826 4.340 -0.000 0.000 0.256 98 R C -1.174 174.768 176.300 -0.597 0.000 1.199 98 R CA -0.602 55.282 56.100 -0.359 0.000 1.012 98 R CB 0.588 30.843 30.300 -0.074 0.000 1.289 98 R HN 0.048 nan 8.270 nan 0.000 0.462 99 Y N -0.037 120.267 120.300 0.008 0.000 2.630 99 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 99 Y C 0.124 176.017 175.900 -0.012 0.000 1.051 99 Y CA -1.103 57.004 58.100 0.010 0.000 1.121 99 Y CB 1.437 39.946 38.460 0.082 0.000 1.299 99 Y HN 0.569 nan 8.280 nan 0.000 0.498 100 E N -0.225 120.085 120.200 0.182 0.000 2.416 100 E HA 0.586 4.935 4.350 -0.000 0.000 0.273 100 E C -1.728 174.908 176.600 0.059 0.000 0.935 100 E CA -1.394 55.049 56.400 0.072 0.000 0.784 100 E CB 2.367 32.093 29.700 0.044 0.000 1.301 100 E HN 0.461 nan 8.360 nan 0.000 0.454 101 K N 0.813 121.187 120.400 -0.044 0.000 2.098 101 K HA 0.541 4.861 4.320 -0.000 0.000 0.261 101 K C -0.301 176.265 176.600 -0.057 0.000 0.987 101 K CA -0.651 55.591 56.287 -0.075 0.000 0.916 101 K CB 1.230 33.518 32.500 -0.353 0.000 1.039 101 K HN 0.398 nan 8.250 nan 0.000 0.455 102 R N 1.265 121.721 120.500 -0.073 0.000 2.663 102 R HA 0.246 4.586 4.340 -0.000 0.000 0.267 102 R C -1.388 174.916 176.300 0.007 0.000 1.038 102 R CA -1.002 55.014 56.100 -0.141 0.000 0.886 102 R CB 1.769 31.765 30.300 -0.506 0.000 1.249 102 R HN 0.811 nan 8.270 nan 0.000 0.463 103 H N 0.632 119.714 119.070 0.020 0.000 2.782 103 H HA 0.377 4.933 4.556 -0.000 0.000 0.347 103 H C -1.188 174.263 175.328 0.206 0.000 1.038 103 H CA -1.141 55.008 56.048 0.169 0.000 1.255 103 H CB 1.542 31.390 29.762 0.142 0.000 1.623 103 H HN 0.685 nan 8.280 nan 0.000 0.525 104 R N 2.997 123.597 120.500 0.166 0.000 2.474 104 R HA 0.470 4.810 4.340 -0.000 0.000 0.295 104 R C -1.392 174.910 176.300 0.003 0.000 0.980 104 R CA -0.750 55.364 56.100 0.025 0.000 0.934 104 R CB 0.900 31.236 30.300 0.060 0.000 1.101 104 R HN 0.416 nan 8.270 nan 0.000 0.469 105 N N 2.256 120.938 118.700 -0.030 0.000 2.405 105 N HA 0.464 5.204 4.740 -0.000 0.000 0.299 105 N C -1.149 174.376 175.510 0.026 0.000 1.075 105 N CA -0.533 52.527 53.050 0.016 0.000 0.884 105 N CB 1.552 40.049 38.487 0.017 0.000 1.194 105 N HN 0.545 nan 8.380 nan 0.000 0.491 106 I N 2.774 123.364 120.570 0.034 0.000 2.498 106 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 106 I C -2.323 173.840 176.117 0.077 0.000 1.032 106 I CA -2.227 59.108 61.300 0.058 0.000 1.073 106 I CB 2.979 40.982 38.000 0.005 0.000 1.251 106 I HN 0.309 nan 8.210 nan 0.000 0.426 107 P HA 0.210 nan 4.420 nan 0.000 0.287 107 P C -1.017 176.372 177.300 0.148 0.000 1.307 107 P CA -0.146 63.015 63.100 0.103 0.000 0.777 107 P CB 1.379 33.130 31.700 0.085 0.000 0.883 108 V N 4.372 124.352 119.914 0.110 0.000 2.604 108 V HA 0.270 4.390 4.120 -0.000 0.000 0.305 108 V C -0.054 176.105 176.094 0.108 0.000 1.043 108 V CA -0.696 61.678 62.300 0.123 0.000 0.888 108 V CB 1.631 33.486 31.823 0.053 0.000 0.995 108 V HN 0.601 nan 8.190 nan 0.000 0.429 109 H N 4.137 123.227 119.070 0.033 0.000 2.473 109 H HA 0.633 5.189 4.556 -0.000 0.000 0.327 109 H C -0.732 174.605 175.328 0.014 0.000 1.105 109 H CA -0.385 55.671 56.048 0.013 0.000 1.280 109 H CB 1.027 30.791 29.762 0.004 0.000 1.450 109 H HN 0.546 nan 8.280 nan 0.000 0.492 110 I N 4.170 124.390 120.570 -0.582 0.000 2.382 110 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 110 I C 0.044 175.992 176.117 -0.281 0.000 1.007 110 I CA -0.624 60.495 61.300 -0.301 0.000 1.142 110 I CB 1.364 39.249 38.000 -0.191 0.000 1.289 110 I HN 0.527 nan 8.210 nan 0.000 0.453 111 S N 7.302 123.027 115.700 0.042 0.000 2.549 111 S HA 0.162 4.632 4.470 -0.000 0.000 0.286 111 S C -1.396 173.133 174.600 -0.118 0.000 1.314 111 S CA -0.839 57.319 58.200 -0.070 0.000 1.062 111 S CB 0.963 64.161 63.200 -0.004 0.000 0.865 111 S HN 0.368 nan 8.310 nan 0.000 0.498 112 P HA -0.179 nan 4.420 nan 0.000 0.216 112 P C 1.789 179.003 177.300 -0.143 0.000 1.154 112 P CA 1.764 64.683 63.100 -0.301 0.000 0.865 112 P CB -0.524 30.881 31.700 -0.492 0.000 0.789 113 C N -1.403 117.741 119.300 -0.259 0.000 2.271 113 C HA -0.239 4.221 4.460 -0.000 0.000 0.269 113 C C 1.370 176.358 174.990 -0.004 0.000 1.131 113 C CA 0.311 59.302 59.018 -0.045 0.000 1.794 113 C CB -2.598 25.048 27.740 -0.157 0.000 1.930 113 C HN 0.103 nan 8.230 nan 0.000 0.417 114 F N 1.923 121.914 119.950 0.069 0.000 2.459 114 F HA 0.533 5.060 4.527 -0.000 0.000 0.346 114 F C 0.614 176.425 175.800 0.018 0.000 1.128 114 F CA -1.096 56.936 58.000 0.054 0.000 1.268 114 F CB -0.340 38.701 39.000 0.067 0.000 1.161 114 F HN 0.288 nan 8.300 nan 0.000 0.583 115 S N 1.757 117.598 115.700 0.234 0.000 2.475 115 S HA 0.593 5.063 4.470 -0.000 0.000 0.281 115 S C 0.062 174.705 174.600 0.072 0.000 1.198 115 S CA -0.710 57.563 58.200 0.121 0.000 1.063 115 S CB 0.359 63.610 63.200 0.085 0.000 0.972 115 S HN 0.481 nan 8.310 nan 0.000 0.486 116 V N 4.664 124.598 119.914 0.033 0.000 3.799 116 V HA 0.613 4.732 4.120 -0.000 0.000 0.273 116 V C 0.301 176.392 176.094 -0.007 0.000 0.973 116 V CA -0.356 61.939 62.300 -0.009 0.000 0.979 116 V CB 0.407 32.216 31.823 -0.024 0.000 1.242 116 V HN 0.962 nan 8.190 nan 0.000 0.426 117 K N -0.006 120.382 120.400 -0.019 0.000 2.976 117 K HA 0.125 4.445 4.320 -0.000 0.000 0.326 117 K C -1.453 175.131 176.600 -0.027 0.000 1.180 117 K CA -0.598 55.679 56.287 -0.017 0.000 0.936 117 K CB 1.005 33.495 32.500 -0.016 0.000 1.355 117 K HN 0.767 nan 8.250 nan 0.000 0.388 118 E N 0.937 121.124 120.200 -0.022 0.000 2.249 118 E HA 0.448 4.798 4.350 -0.000 0.000 0.280 118 E C 0.380 176.962 176.600 -0.030 0.000 1.016 118 E CA 0.666 57.051 56.400 -0.024 0.000 0.830 118 E CB 0.928 30.619 29.700 -0.015 0.000 1.081 118 E HN 0.865 nan 8.360 nan 0.000 0.395 119 G N 3.854 112.632 108.800 -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 -0.878 173.979 174.900 -0.072 0.000 1.013 119 G CA 0.137 45.209 45.100 -0.047 0.000 0.705 119 G HN 0.645 nan 8.290 nan 0.000 0.508 120 D N -0.124 120.227 120.400 -0.082 0.000 2.340 120 D HA 0.617 5.257 4.640 -0.000 0.000 0.240 120 D C 0.896 177.108 176.300 -0.146 0.000 1.001 120 D CA -1.110 52.824 54.000 -0.110 0.000 0.888 120 D CB 1.003 41.752 40.800 -0.086 0.000 1.310 120 D HN 0.465 nan 8.370 nan 0.000 0.474 121 I N -0.839 119.600 120.570 -0.218 0.000 2.575 121 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 121 I C -0.072 175.956 176.117 -0.148 0.000 1.085 121 I CA -0.696 60.431 61.300 -0.289 0.000 1.403 121 I CB 0.499 38.125 38.000 -0.623 0.000 1.409 121 I HN 0.181 nan 8.210 nan 0.000 0.557 122 L N 5.735 126.915 121.223 -0.072 0.000 2.350 122 L HA 0.690 5.030 4.340 -0.000 0.000 0.260 122 L C -1.207 175.684 176.870 0.034 0.000 1.015 122 L CA -0.892 53.919 54.840 -0.047 0.000 0.821 122 L CB 2.440 44.442 42.059 -0.095 0.000 1.370 122 L HN 0.414 nan 8.230 nan 0.000 0.416 123 V N 3.091 123.027 119.914 0.037 0.000 2.378 123 V HA 0.691 4.811 4.120 -0.000 0.000 0.288 123 V C 0.151 176.288 176.094 0.072 0.000 1.016 123 V CA -0.399 61.964 62.300 0.104 0.000 0.840 123 V CB 1.164 33.115 31.823 0.213 0.000 0.994 123 V HN 0.819 nan 8.190 nan 0.000 0.431 124 A N 3.794 126.621 122.820 0.011 0.000 2.320 124 A HA 0.968 5.288 4.320 -0.000 0.000 0.334 124 A C 0.331 177.938 177.584 0.039 0.000 1.147 124 A CA -0.075 51.963 52.037 0.002 0.000 0.820 124 A CB 1.539 20.492 19.000 -0.080 0.000 1.218 124 A HN 0.990 nan 8.150 nan 0.000 0.482 125 G N -0.679 108.182 108.800 0.102 0.000 2.568 125 G HA2 0.499 4.459 3.960 -0.000 0.000 0.313 125 G HA3 0.499 4.459 3.960 -0.000 0.000 0.313 125 G C -0.702 174.388 174.900 0.316 0.000 1.227 125 G CA -0.516 44.641 45.100 0.094 0.000 0.979 125 G HN 0.729 nan 8.290 nan 0.000 0.486 126 Q N -0.081 119.842 119.800 0.204 0.000 2.441 126 Q HA 0.389 4.729 4.340 -0.000 0.000 0.234 126 Q C 0.046 175.997 176.000 -0.083 0.000 1.078 126 Q CA -0.785 55.067 55.803 0.081 0.000 0.907 126 Q CB -0.468 28.324 28.738 0.091 0.000 1.269 126 Q HN 0.705 nan 8.270 nan 0.000 0.502 127 C N 3.026 122.233 119.300 -0.155 0.000 2.397 127 C HA 0.902 5.362 4.460 -0.000 0.000 0.343 127 C C 0.302 175.178 174.990 -0.190 0.000 1.188 127 C CA -1.279 57.654 59.018 -0.142 0.000 1.992 127 C CB 0.744 28.421 27.740 -0.106 0.000 2.358 127 C HN 1.046 nan 8.230 nan 0.000 0.518 128 R N 2.314 122.727 120.500 -0.145 0.000 2.817 128 R HA 0.315 4.655 4.340 -0.000 0.000 0.264 128 R C -2.243 173.963 176.300 -0.157 0.000 1.009 128 R CA -0.134 55.881 56.100 -0.141 0.000 1.133 128 R CB -0.576 29.660 30.300 -0.107 0.000 1.013 128 R HN 0.677 nan 8.270 nan 0.000 0.453 129 P HA -0.074 nan 4.420 nan 0.000 0.261 129 P C -0.125 177.101 177.300 -0.123 0.000 1.183 129 P CA 0.547 63.565 63.100 -0.137 0.000 0.761 129 P CB 0.371 32.005 31.700 -0.110 0.000 0.785 130 I N 1.400 121.893 120.570 -0.129 0.000 4.070 130 I HA 0.037 4.207 4.170 -0.000 0.000 0.328 130 I C 1.158 177.209 176.117 -0.110 0.000 1.298 130 I CA 0.342 61.558 61.300 -0.139 0.000 1.173 130 I CB 0.241 38.125 38.000 -0.193 0.000 1.051 130 I HN 0.472 nan 8.210 nan 0.000 0.409 131 S N -0.698 114.950 115.700 -0.086 0.000 2.669 131 S HA 0.293 4.762 4.470 -0.000 0.000 0.266 131 S C 0.197 174.768 174.600 -0.049 0.000 1.149 131 S CA -0.914 57.249 58.200 -0.061 0.000 0.842 131 S CB 1.104 64.275 63.200 -0.048 0.000 1.160 131 S HN 0.008 nan 8.310 nan 0.000 0.487 132 K N 0.577 120.956 120.400 -0.035 0.000 2.015 132 K HA -0.160 4.160 4.320 -0.000 0.000 0.220 132 K C 2.097 178.681 176.600 -0.026 0.000 1.055 132 K CA 2.665 58.936 56.287 -0.027 0.000 0.951 132 K CB -1.190 31.300 32.500 -0.017 0.000 0.725 132 K HN 0.787 nan 8.250 nan 0.000 0.449 133 T N 0.872 115.418 114.554 -0.014 0.000 2.781 133 T HA 0.034 4.384 4.350 -0.000 0.000 0.252 133 T C 1.121 175.816 174.700 -0.008 0.000 1.039 133 T CA 0.115 62.215 62.100 -0.001 0.000 1.147 133 T CB -0.613 68.267 68.868 0.020 0.000 0.865 133 T HN -0.048 nan 8.240 nan 0.000 0.423 134 V N 2.414 122.325 119.914 -0.005 0.000 2.790 134 V HA 0.055 4.175 4.120 -0.000 0.000 0.304 134 V C 0.982 177.019 176.094 -0.095 0.000 1.142 134 V CA 0.839 63.133 62.300 -0.011 0.000 1.282 134 V CB -0.289 31.527 31.823 -0.011 0.000 0.877 134 V HN 0.526 nan 8.190 nan 0.000 0.504 135 R N 1.818 122.221 120.500 -0.161 0.000 2.436 135 R HA 0.316 4.656 4.340 -0.000 0.000 0.209 135 R C -1.303 174.527 176.300 -0.783 0.000 0.593 135 R CA -0.126 55.718 56.100 -0.427 0.000 0.818 135 R CB 0.432 30.433 30.300 -0.499 0.000 1.400 135 R HN 0.589 nan 8.270 nan 0.000 0.523 136 F N -0.336 119.606 119.950 -0.013 0.000 2.596 136 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 136 F C -0.293 175.512 175.800 0.008 0.000 1.116 136 F CA -1.084 56.908 58.000 -0.014 0.000 0.957 136 F CB 1.757 40.749 39.000 -0.013 0.000 1.250 136 F HN -0.201 nan 8.300 nan 0.000 0.444 137 N N 1.133 119.954 118.700 0.201 0.000 2.319 137 N HA 0.734 5.474 4.740 -0.000 0.000 0.305 137 N C -1.061 174.492 175.510 0.071 0.000 1.103 137 N CA -0.390 52.735 53.050 0.125 0.000 0.815 137 N CB 2.485 41.013 38.487 0.068 0.000 1.288 137 N HN 0.757 nan 8.380 nan 0.000 0.493 138 A N 2.443 125.271 122.820 0.013 0.000 2.401 138 A HA 0.447 4.767 4.320 -0.000 0.000 0.259 138 A C 0.930 178.567 177.584 0.088 0.000 1.103 138 A CA -0.065 51.899 52.037 -0.121 0.000 0.789 138 A CB 0.099 18.813 19.000 -0.476 0.000 1.035 138 A HN 0.729 nan 8.150 nan 0.000 0.491 139 L N 0.154 121.475 121.223 0.163 0.000 2.854 139 L HA 0.348 4.688 4.340 -0.000 0.000 0.249 139 L C 0.690 178.024 176.870 0.772 0.000 1.091 139 L CA 0.221 55.373 54.840 0.519 0.000 0.935 139 L CB 0.176 42.361 42.059 0.209 0.000 1.367 139 L HN 0.768 nan 8.230 nan 0.000 0.524 140 Q N 1.460 121.513 119.800 0.422 0.000 2.263 140 Q HA 0.474 4.814 4.340 -0.000 0.000 0.262 140 Q C -1.903 174.154 176.000 0.095 0.000 0.984 140 Q CA -0.181 55.824 55.803 0.337 0.000 0.813 140 Q CB 3.338 32.240 28.738 0.273 0.000 1.299 140 Q HN -0.076 nan 8.270 nan 0.000 0.428 141 V N 3.770 123.727 119.914 0.072 0.000 2.435 141 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 141 V C -0.390 175.714 176.094 0.016 0.000 1.030 141 V CA -0.595 61.688 62.300 -0.028 0.000 0.881 141 V CB 1.853 33.616 31.823 -0.100 0.000 0.983 141 V HN 0.581 nan 8.190 nan 0.000 0.445 142 V N 7.251 127.151 119.914 -0.024 0.000 2.448 142 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 142 V C -2.232 173.828 176.094 -0.056 0.000 1.025 142 V CA -1.734 60.548 62.300 -0.031 0.000 0.859 142 V CB 2.195 33.987 31.823 -0.051 0.000 0.988 142 V HN 0.755 nan 8.190 nan 0.000 0.431 143 P HA 0.289 nan 4.420 nan 0.000 0.284 143 P C -1.024 176.239 177.300 -0.061 0.000 1.253 143 P CA -0.298 62.777 63.100 -0.042 0.000 0.800 143 P CB 1.436 33.125 31.700 -0.018 0.000 0.961 144 N N 1.755 120.413 118.700 -0.071 0.000 2.396 144 N HA 0.216 4.956 4.740 -0.000 0.000 0.275 144 N C -1.571 173.902 175.510 -0.062 0.000 1.218 144 N CA -0.357 52.645 53.050 -0.080 0.000 0.812 144 N CB 2.347 40.757 38.487 -0.128 0.000 1.592 144 N HN 0.219 nan 8.380 nan 0.000 0.480 145 E N 1.797 121.965 120.200 -0.053 0.000 2.158 145 E HA 0.553 4.903 4.350 -0.000 0.000 0.271 145 E C -0.968 175.610 176.600 -0.037 0.000 0.911 145 E CA -0.363 56.014 56.400 -0.039 0.000 0.767 145 E CB 0.817 30.500 29.700 -0.028 0.000 1.120 145 E HN 0.461 nan 8.360 nan 0.000 0.405 146 I N 5.706 126.256 120.570 -0.032 0.000 2.439 146 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 146 I C -0.181 175.926 176.117 -0.017 0.000 1.021 146 I CA -0.672 60.613 61.300 -0.025 0.000 1.091 146 I CB 1.578 39.561 38.000 -0.027 0.000 1.242 146 I HN 0.508 nan 8.210 nan 0.000 0.439 147 I N 7.005 127.567 120.570 -0.013 0.000 2.366 147 I HA 0.312 4.482 4.170 -0.000 0.000 0.302 147 I C 1.110 177.223 176.117 -0.007 0.000 1.194 147 I CA 0.319 61.614 61.300 -0.009 0.000 1.667 147 I CB -0.969 37.026 38.000 -0.008 0.000 1.501 147 I HN 0.953 nan 8.210 nan 0.000 0.776 148 G N 2.955 111.750 108.800 -0.008 0.000 2.317 148 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.196 148 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.196 148 G C -0.316 174.581 174.900 -0.006 0.000 1.255 148 G CA -0.722 44.374 45.100 -0.006 0.000 1.243 148 G HN 0.324 nan 8.290 nan 0.000 0.535 149 S N 0.445 116.143 115.700 -0.004 0.000 2.784 149 S HA 0.204 4.674 4.470 -0.000 0.000 0.322 149 S C 1.655 176.255 174.600 -0.001 0.000 1.234 149 S CA 0.369 58.567 58.200 -0.003 0.000 1.064 149 S CB 1.250 64.448 63.200 -0.004 0.000 0.787 149 S HN 1.220 nan 8.310 nan 0.000 0.506 150 V N 4.610 124.523 119.914 -0.001 0.000 2.649 150 V HA -0.055 4.065 4.120 -0.000 0.000 0.248 150 V C 2.428 178.527 176.094 0.009 0.000 1.054 150 V CA 0.921 63.222 62.300 0.001 0.000 1.073 150 V CB -0.448 31.375 31.823 -0.000 0.000 0.699 150 V HN 0.650 nan 8.190 nan 0.000 0.463 151 R N 0.948 121.450 120.500 0.004 0.000 2.073 151 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 151 R C 2.269 178.570 176.300 0.001 0.000 1.134 151 R CA 1.236 57.333 56.100 -0.005 0.000 0.952 151 R CB -0.580 29.709 30.300 -0.018 0.000 0.850 151 R HN 0.475 nan 8.270 nan 0.000 0.433 152 K N 0.747 121.148 120.400 0.002 0.000 2.044 152 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 152 K C 0.904 177.532 176.600 0.048 0.000 1.049 152 K CA 0.825 57.116 56.287 0.008 0.000 0.927 152 K CB -0.221 32.281 32.500 0.002 0.000 0.713 152 K HN 0.023 nan 8.250 nan 0.000 0.443 153 Q N 0.455 120.283 119.800 0.046 0.000 2.262 153 Q HA -0.027 4.313 4.340 -0.000 0.000 0.298 153 Q C -1.303 174.780 176.000 0.138 0.000 1.083 153 Q CA 0.750 56.594 55.803 0.067 0.000 0.962 153 Q CB -0.041 28.710 28.738 0.022 0.000 1.104 153 Q HN 0.142 nan 8.270 nan 0.000 0.376 154 F N 5.604 125.546 119.950 -0.014 0.000 2.831 154 F HA 0.480 5.007 4.527 -0.000 0.000 0.346 154 F C -2.092 173.718 175.800 0.018 0.000 1.224 154 F CA -0.656 57.344 58.000 -0.001 0.000 1.048 154 F CB 0.848 39.837 39.000 -0.018 0.000 1.339 154 F HN 0.436 nan 8.300 nan 0.000 0.514 155 L N 6.926 127.947 121.223 -0.337 0.000 2.409 155 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 155 L C -0.200 176.499 176.870 -0.286 0.000 0.980 155 L CA -0.935 53.773 54.840 -0.219 0.000 0.826 155 L CB 2.393 44.417 42.059 -0.057 0.000 1.268 155 L HN 0.606 nan 8.230 nan 0.000 0.407 156 L N 3.896 124.985 121.223 -0.222 0.000 2.869 156 L HA 0.026 4.366 4.340 -0.000 0.000 0.240 156 L C 0.388 177.246 176.870 -0.021 0.000 1.448 156 L CA 0.115 54.870 54.840 -0.143 0.000 1.158 156 L CB -0.954 41.067 42.059 -0.064 0.000 1.497 156 L HN 0.428 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