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 2p46_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTXXXcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.615 176.600 0.026 0.000 1.382 2 E CA 0.000 56.412 56.400 0.020 0.000 0.976 2 E CB 0.000 29.711 29.700 0.019 0.000 0.812 3 T N 0.345 114.916 114.554 0.029 0.000 2.766 3 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 3 T C 1.423 176.150 174.700 0.046 0.000 1.024 3 T CA 0.097 62.216 62.100 0.032 0.000 1.018 3 T CB 1.455 70.340 68.868 0.027 0.000 1.002 3 T HN 0.505 nan 8.240 nan 0.000 0.532 4 A N 1.120 123.968 122.820 0.046 0.000 1.940 4 A HA 0.119 4.438 4.320 -0.000 0.000 0.219 4 A C 2.646 180.289 177.584 0.099 0.000 1.176 4 A CA 1.936 54.014 52.037 0.069 0.000 0.631 4 A CB -1.560 17.469 19.000 0.048 0.000 0.814 4 A HN 1.236 nan 8.150 nan 0.000 0.446 5 A N -0.197 122.663 122.820 0.065 0.000 1.877 5 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 5 A C 2.509 180.182 177.584 0.148 0.000 1.186 5 A CA 2.093 54.178 52.037 0.080 0.000 0.620 5 A CB -1.011 18.003 19.000 0.024 0.000 0.822 5 A HN 1.074 nan 8.150 nan 0.000 0.443 6 A N -0.312 122.568 122.820 0.099 0.000 1.930 6 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 6 A C 2.100 179.738 177.584 0.090 0.000 1.175 6 A CA 1.919 54.008 52.037 0.088 0.000 0.627 6 A CB -0.424 18.608 19.000 0.052 0.000 0.815 6 A HN 0.581 nan 8.150 nan 0.000 0.443 7 K N -1.213 119.244 120.400 0.094 0.000 2.026 7 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 7 K C 1.784 178.446 176.600 0.103 0.000 1.048 7 K CA 1.782 58.116 56.287 0.077 0.000 0.929 7 K CB -0.395 32.154 32.500 0.083 0.000 0.713 7 K HN 0.369 nan 8.250 nan 0.000 0.439 8 F N 2.163 122.150 119.950 0.061 0.000 2.126 8 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 8 F C 1.747 177.604 175.800 0.095 0.000 1.096 8 F CA 1.899 59.968 58.000 0.115 0.000 1.255 8 F CB 0.028 39.088 39.000 0.100 0.000 0.997 8 F HN 0.180 nan 8.300 nan 0.000 0.479 9 E N -0.205 120.089 120.200 0.156 0.000 2.072 9 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 9 E C 2.294 178.877 176.600 -0.028 0.000 0.982 9 E CA 0.952 57.394 56.400 0.070 0.000 0.803 9 E CB -0.325 29.452 29.700 0.129 0.000 0.755 9 E HN 0.389 nan 8.360 nan 0.000 0.453 10 R N 1.116 121.600 120.500 -0.026 0.000 2.096 10 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 10 R C 1.967 178.201 176.300 -0.111 0.000 1.127 10 R CA 1.572 57.644 56.100 -0.046 0.000 0.968 10 R CB 0.063 30.341 30.300 -0.037 0.000 0.861 10 R HN 0.140 nan 8.270 nan 0.000 0.440 11 Q N -1.896 117.741 119.800 -0.271 0.000 2.408 11 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 11 Q C 0.513 175.862 176.000 -1.085 0.000 0.919 11 Q CA 0.496 55.947 55.803 -0.587 0.000 0.932 11 Q CB 0.699 29.054 28.738 -0.639 0.000 1.058 11 Q HN 0.499 nan 8.270 nan 0.000 0.517 12 H N -2.522 116.246 119.070 -0.504 0.000 3.899 12 H HA 0.190 4.746 4.556 -0.000 0.000 0.260 12 H C -0.163 174.995 175.328 -0.284 0.000 1.122 12 H CA -0.069 55.581 56.048 -0.665 0.000 1.165 12 H CB 0.821 30.016 29.762 -0.946 0.000 1.503 12 H HN 0.097 nan 8.280 nan 0.000 0.671 13 M N 1.490 121.056 119.600 -0.056 0.000 2.233 13 M HA 0.230 4.710 4.480 -0.000 0.000 0.355 13 M C -0.492 175.852 176.300 0.074 0.000 1.191 13 M CA -0.028 55.288 55.300 0.027 0.000 1.101 13 M CB 1.229 33.860 32.600 0.051 0.000 1.592 13 M HN 0.043 nan 8.290 nan 0.000 0.461 14 D N 0.700 121.119 120.400 0.031 0.000 2.472 14 D HA 0.294 4.934 4.640 -0.000 0.000 0.248 14 D C 0.093 176.437 176.300 0.072 0.000 1.271 14 D CA -0.033 53.988 54.000 0.035 0.000 0.888 14 D CB 0.826 41.650 40.800 0.039 0.000 1.337 14 D HN 0.438 nan 8.370 nan 0.000 0.526 15 S N 0.138 115.878 115.700 0.067 0.000 2.507 15 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 15 S C 1.870 176.515 174.600 0.076 0.000 0.988 15 S CA 0.953 59.199 58.200 0.075 0.000 0.944 15 S CB -0.016 63.220 63.200 0.059 0.000 0.762 15 S HN 0.595 nan 8.310 nan 0.000 0.526 16 S N 0.655 116.399 115.700 0.073 0.000 2.561 16 S HA 0.067 4.536 4.470 -0.000 0.000 0.225 16 S C 0.548 175.188 174.600 0.067 0.000 0.977 16 S CA -0.070 58.164 58.200 0.057 0.000 0.926 16 S CB -0.110 63.115 63.200 0.040 0.000 0.769 16 S HN 0.311 nan 8.310 nan 0.000 0.533 17 T N 1.148 115.768 114.554 0.109 0.000 2.906 17 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 17 T C 0.733 175.459 174.700 0.043 0.000 1.061 17 T CA -0.266 61.869 62.100 0.058 0.000 1.000 17 T CB 1.875 70.765 68.868 0.037 0.000 1.103 17 T HN 0.198 nan 8.240 nan 0.000 0.486 18 S N -0.098 115.566 115.700 -0.060 0.000 2.528 18 S HA 0.557 5.027 4.470 -0.000 0.000 0.219 18 S C 0.645 175.092 174.600 -0.255 0.000 0.985 18 S CA 0.139 58.297 58.200 -0.070 0.000 0.914 18 S CB -0.087 63.078 63.200 -0.058 0.000 0.776 18 S HN 1.281 nan 8.310 nan 0.000 0.526 19 A N 0.079 122.541 122.820 -0.597 0.000 2.571 19 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 19 A C -0.407 176.625 177.584 -0.921 0.000 1.005 19 A CA -0.549 50.965 52.037 -0.872 0.000 0.682 19 A CB -0.202 18.566 19.000 -0.387 0.000 1.292 19 A HN 1.159 nan 8.150 nan 0.000 0.420 20 A N 0.669 122.923 122.820 -0.943 0.000 2.565 20 A HA 0.477 4.797 4.320 -0.000 0.000 0.237 20 A C 1.014 178.337 177.584 -0.434 0.000 1.053 20 A CA 0.828 52.323 52.037 -0.903 0.000 0.755 20 A CB -0.222 18.436 19.000 -0.569 0.000 0.980 20 A HN 1.631 nan 8.150 nan 0.000 0.506 21 S N 0.305 115.853 115.700 -0.253 0.000 2.540 21 S HA 0.313 4.783 4.470 -0.000 0.000 0.218 21 S C 0.422 175.013 174.600 -0.014 0.000 0.977 21 S CA 0.329 58.476 58.200 -0.088 0.000 0.918 21 S CB -0.312 62.883 63.200 -0.009 0.000 0.806 21 S HN 1.490 nan 8.310 nan 0.000 0.496 22 S N 0.210 115.923 115.700 0.023 0.000 2.615 22 S HA 0.284 4.753 4.470 -0.000 0.000 0.268 22 S C 0.489 175.126 174.600 0.061 0.000 1.146 22 S CA -0.137 58.086 58.200 0.037 0.000 0.818 22 S CB 0.753 63.982 63.200 0.049 0.000 1.111 22 S HN 0.138 nan 8.310 nan 0.000 0.465 23 S N 0.481 116.210 115.700 0.049 0.000 2.547 23 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 23 S C 0.732 175.383 174.600 0.084 0.000 0.980 23 S CA 0.634 58.871 58.200 0.061 0.000 0.941 23 S CB -0.753 62.473 63.200 0.043 0.000 0.763 23 S HN 0.653 nan 8.310 nan 0.000 0.532 24 N N 0.061 118.812 118.700 0.085 0.000 2.203 24 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 24 N C 0.615 176.176 175.510 0.086 0.000 1.130 24 N CA -0.086 53.011 53.050 0.077 0.000 0.861 24 N CB -0.030 38.484 38.487 0.045 0.000 1.005 24 N HN 0.572 nan 8.380 nan 0.000 0.507 25 Y N 0.923 121.216 120.300 -0.012 0.000 2.128 25 Y HA -0.291 4.258 4.550 -0.000 0.000 0.284 25 Y C 2.307 178.169 175.900 -0.063 0.000 1.154 25 Y CA 1.769 59.842 58.100 -0.046 0.000 1.149 25 Y CB -0.193 38.245 38.460 -0.037 0.000 0.976 25 Y HN 0.060 nan 8.280 nan 0.000 0.505 26 c N 0.855 119.502 118.600 0.079 0.000 2.446 26 c HA -0.120 4.449 4.570 -0.000 0.000 0.279 26 c C 2.399 176.433 174.090 -0.094 0.000 1.366 26 c CA 0.993 57.302 56.329 -0.033 0.000 1.763 26 c CB -1.295 41.288 42.510 0.122 0.000 1.929 26 c HN 0.626 nan 8.230 nan 0.000 0.509 27 N N 0.889 119.602 118.700 0.022 0.000 2.188 27 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 27 N C 1.773 177.247 175.510 -0.060 0.000 1.018 27 N CA 1.177 54.257 53.050 0.050 0.000 0.858 27 N CB -0.454 38.083 38.487 0.083 0.000 0.989 27 N HN 0.653 nan 8.380 nan 0.000 0.426 28 Q N -0.651 119.068 119.800 -0.134 0.000 2.230 28 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 28 Q C 1.535 177.363 176.000 -0.287 0.000 0.963 28 Q CA 0.753 56.447 55.803 -0.182 0.000 0.866 28 Q CB 0.170 28.795 28.738 -0.188 0.000 0.931 28 Q HN 0.320 nan 8.270 nan 0.000 0.452 29 M N -1.040 118.297 119.600 -0.439 0.000 2.615 29 M HA 0.082 4.562 4.480 -0.000 0.000 0.262 29 M C 1.749 177.860 176.300 -0.316 0.000 1.198 29 M CA 0.594 55.556 55.300 -0.563 0.000 1.165 29 M CB 0.054 31.961 32.600 -1.156 0.000 1.310 29 M HN 0.262 nan 8.290 nan 0.000 0.494 30 M N 0.487 119.937 119.600 -0.250 0.000 2.132 30 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 30 M C 1.924 178.149 176.300 -0.125 0.000 1.065 30 M CA 1.669 56.847 55.300 -0.203 0.000 1.122 30 M CB -1.215 31.092 32.600 -0.488 0.000 1.365 30 M HN 0.125 nan 8.290 nan 0.000 0.411 31 K N -0.218 120.127 120.400 -0.092 0.000 2.032 31 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 31 K C 2.380 178.938 176.600 -0.070 0.000 1.048 31 K CA 1.756 58.015 56.287 -0.046 0.000 0.927 31 K CB -0.340 32.147 32.500 -0.022 0.000 0.712 31 K HN 0.149 nan 8.250 nan 0.000 0.441 32 S N 0.145 115.777 115.700 -0.112 0.000 2.368 32 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 32 S C 1.258 175.798 174.600 -0.101 0.000 1.029 32 S CA 0.939 59.070 58.200 -0.115 0.000 0.988 32 S CB 0.052 63.151 63.200 -0.169 0.000 0.838 32 S HN 0.137 nan 8.310 nan 0.000 0.462 33 R N 1.752 122.192 120.500 -0.101 0.000 2.555 33 R HA 0.263 4.602 4.340 -0.000 0.000 0.272 33 R C -0.089 176.173 176.300 -0.063 0.000 1.089 33 R CA -0.097 55.965 56.100 -0.064 0.000 1.126 33 R CB -1.197 29.097 30.300 -0.009 0.000 1.250 33 R HN 0.351 nan 8.270 nan 0.000 0.551 34 N N 0.495 119.158 118.700 -0.062 0.000 2.725 34 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 34 N C 0.227 175.695 175.510 -0.070 0.000 1.103 34 N CA 0.653 53.669 53.050 -0.056 0.000 0.707 34 N CB -1.436 37.023 38.487 -0.047 0.000 1.043 34 N HN 0.342 nan 8.380 nan 0.000 0.553 35 L N -1.283 119.890 121.223 -0.082 0.000 2.628 35 L HA 0.160 4.500 4.340 -0.000 0.000 0.229 35 L C 1.182 178.010 176.870 -0.069 0.000 1.137 35 L CA 0.612 55.395 54.840 -0.095 0.000 0.909 35 L CB 0.010 41.987 42.059 -0.138 0.000 1.137 35 L HN 0.330 nan 8.230 nan 0.000 0.470 41 K N 1.676 122.143 120.400 0.111 0.000 2.382 41 K HA 0.169 4.489 4.320 -0.000 0.000 0.286 41 K C -1.506 175.209 176.600 0.193 0.000 1.062 41 K CA -0.751 55.590 56.287 0.089 0.000 1.000 41 K CB 0.809 33.314 32.500 0.009 0.000 0.954 41 K HN 0.350 nan 8.250 nan 0.000 0.470 42 P HA -0.155 nan 4.420 nan 0.000 0.215 42 P C -0.405 177.001 177.300 0.177 0.000 1.157 42 P CA 0.809 63.977 63.100 0.114 0.000 0.868 42 P CB 0.254 31.990 31.700 0.060 0.000 0.788 43 V N -1.440 118.547 119.914 0.121 0.000 2.925 43 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 43 V C -0.642 175.452 176.094 -0.000 0.000 1.104 43 V CA -0.680 61.672 62.300 0.087 0.000 0.954 43 V CB 1.969 33.828 31.823 0.059 0.000 1.022 43 V HN -0.035 nan 8.190 nan 0.000 0.427 44 N N 0.386 119.041 118.700 -0.074 0.000 2.636 44 N HA 0.629 5.368 4.740 -0.000 0.000 0.261 44 N C -1.401 173.919 175.510 -0.317 0.000 1.195 44 N CA -0.304 52.605 53.050 -0.235 0.000 0.902 44 N CB 2.465 40.714 38.487 -0.397 0.000 1.627 44 N HN 0.731 nan 8.380 nan 0.000 0.491 45 T N 1.828 116.098 114.554 -0.474 0.000 2.841 45 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 45 T C -1.136 173.161 174.700 -0.671 0.000 1.000 45 T CA -0.225 61.566 62.100 -0.516 0.000 0.977 45 T CB 0.361 68.788 68.868 -0.735 0.000 0.979 45 T HN 0.239 nan 8.240 nan 0.000 0.446 46 F N 1.339 121.165 119.950 -0.207 0.000 2.450 46 F HA 0.612 5.139 4.527 -0.000 0.000 0.332 46 F C 0.018 175.597 175.800 -0.367 0.000 1.093 46 F CA -1.038 56.808 58.000 -0.256 0.000 1.003 46 F CB 1.529 40.434 39.000 -0.158 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.172 122.989 119.914 -0.162 0.000 2.384 47 V HA 0.227 4.347 4.120 -0.000 0.000 0.287 47 V C -0.214 175.760 176.094 -0.199 0.000 1.020 47 V CA -0.817 61.404 62.300 -0.133 0.000 0.850 47 V CB 0.984 32.833 31.823 0.043 0.000 0.987 47 V HN 0.636 nan 8.190 nan 0.000 0.436 48 H N 4.485 123.597 119.070 0.070 0.000 2.588 48 H HA 0.480 5.036 4.556 -0.000 0.000 0.223 48 H C -0.251 175.102 175.328 0.041 0.000 1.804 48 H CA -0.161 55.911 56.048 0.040 0.000 1.269 48 H CB 0.330 30.084 29.762 -0.015 0.000 1.670 48 H HN 0.618 nan 8.280 nan 0.000 0.539 49 E N 0.757 121.023 120.200 0.111 0.000 2.429 49 E HA 0.177 4.527 4.350 -0.000 0.000 0.276 49 E C -0.151 176.498 176.600 0.081 0.000 0.953 49 E CA -0.763 55.693 56.400 0.093 0.000 0.787 49 E CB 2.092 31.845 29.700 0.088 0.000 1.307 49 E HN 0.390 nan 8.360 nan 0.000 0.458 50 S N 0.304 116.045 115.700 0.068 0.000 2.579 50 S HA 0.022 4.491 4.470 -0.000 0.000 0.275 50 S C 1.224 175.864 174.600 0.067 0.000 1.345 50 S CA -0.515 57.721 58.200 0.061 0.000 1.031 50 S CB 0.572 63.801 63.200 0.048 0.000 0.892 50 S HN 0.528 nan 8.310 nan 0.000 0.529 51 L N 2.812 124.076 121.223 0.067 0.000 2.081 51 L HA -0.044 4.295 4.340 -0.000 0.000 0.212 51 L C 2.606 179.508 176.870 0.054 0.000 1.080 51 L CA 2.466 57.351 54.840 0.075 0.000 0.754 51 L CB -1.690 40.410 42.059 0.067 0.000 0.893 51 L HN 0.976 nan 8.230 nan 0.000 0.433 52 A N -1.066 121.777 122.820 0.039 0.000 1.902 52 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 52 A C 1.979 179.576 177.584 0.022 0.000 1.181 52 A CA 1.795 53.847 52.037 0.025 0.000 0.623 52 A CB -0.764 18.250 19.000 0.023 0.000 0.818 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 D N -0.424 119.997 120.400 0.035 0.000 2.144 53 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 53 D C 1.975 178.295 176.300 0.033 0.000 0.984 53 D CA 1.269 55.291 54.000 0.035 0.000 0.834 53 D CB -0.268 40.562 40.800 0.049 0.000 0.955 53 D HN 0.232 nan 8.370 nan 0.000 0.465 54 V N 0.706 120.651 119.914 0.052 0.000 2.453 54 V HA -0.184 3.935 4.120 -0.000 0.000 0.247 54 V C 2.299 178.384 176.094 -0.014 0.000 1.048 54 V CA 1.338 63.674 62.300 0.060 0.000 1.049 54 V CB -0.429 31.486 31.823 0.153 0.000 0.672 54 V HN 0.199 nan 8.190 nan 0.000 0.457 55 Q N 0.130 119.914 119.800 -0.027 0.000 2.224 55 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 55 Q C 2.304 178.252 176.000 -0.088 0.000 0.970 55 Q CA 1.436 57.191 55.803 -0.080 0.000 0.865 55 Q CB -0.346 28.362 28.738 -0.050 0.000 0.922 55 Q HN 0.653 nan 8.270 nan 0.000 0.445 56 A N 0.490 123.276 122.820 -0.057 0.000 2.121 56 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 56 A C 2.198 179.711 177.584 -0.117 0.000 1.154 56 A CA 0.692 52.689 52.037 -0.067 0.000 0.679 56 A CB -0.306 18.675 19.000 -0.031 0.000 0.795 56 A HN 0.191 nan 8.150 nan 0.000 0.458 57 V N -1.091 118.751 119.914 -0.119 0.000 2.594 57 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 57 V C 2.221 178.203 176.094 -0.187 0.000 1.069 57 V CA 1.757 63.972 62.300 -0.142 0.000 1.082 57 V CB -1.021 30.750 31.823 -0.086 0.000 0.680 57 V HN 0.698 nan 8.190 nan 0.000 0.469 58 c N 0.872 119.313 118.600 -0.265 0.000 2.511 58 c HA 0.020 4.590 4.570 -0.000 0.000 0.277 58 c C 2.081 175.812 174.090 -0.597 0.000 1.451 58 c CA 0.913 56.938 56.329 -0.507 0.000 1.735 58 c CB -1.642 40.599 42.510 -0.448 0.000 1.704 58 c HN 0.698 nan 8.230 nan 0.000 0.571 59 S N -1.349 114.149 115.700 -0.337 0.000 2.741 59 S HA 0.280 4.749 4.470 -0.000 0.000 0.247 59 S C 0.115 174.623 174.600 -0.155 0.000 1.050 59 S CA -0.485 57.574 58.200 -0.235 0.000 1.025 59 S CB -0.000 63.129 63.200 -0.117 0.000 0.897 59 S HN 0.685 nan 8.310 nan 0.000 0.508 60 Q N 1.450 121.135 119.800 -0.191 0.000 3.078 60 Q HA 0.408 4.748 4.340 -0.000 0.000 0.202 60 Q C -0.368 175.648 176.000 0.025 0.000 1.165 60 Q CA -0.911 54.637 55.803 -0.425 0.000 0.377 60 Q CB 0.335 28.439 28.738 -1.057 0.000 5.614 60 Q HN 0.291 nan 8.270 nan 0.000 0.305 61 K N 2.320 122.721 120.400 0.000 0.000 2.285 61 K HA 0.095 4.414 4.320 -0.000 0.000 0.286 61 K C -0.677 175.915 176.600 -0.014 0.000 1.072 61 K CA 0.043 56.420 56.287 0.151 0.000 0.913 61 K CB 0.280 32.897 32.500 0.193 0.000 1.067 61 K HN 0.410 nan 8.250 nan 0.000 0.479 62 N N 4.044 122.666 118.700 -0.130 0.000 2.452 62 N HA 0.081 4.821 4.740 -0.000 0.000 0.266 62 N C -0.531 174.791 175.510 -0.312 0.000 1.175 62 N CA -0.451 52.284 53.050 -0.525 0.000 0.945 62 N CB 0.701 38.992 38.487 -0.326 0.000 1.063 62 N HN 0.383 nan 8.380 nan 0.000 0.472 63 V N 0.636 120.343 119.914 -0.346 0.000 3.141 63 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 63 V C -0.055 175.931 176.094 -0.179 0.000 1.157 63 V CA -1.223 60.960 62.300 -0.196 0.000 1.041 63 V CB 0.976 32.715 31.823 -0.141 0.000 1.071 63 V HN 0.662 nan 8.190 nan 0.000 0.441 64 A N 0.518 123.270 122.820 -0.113 0.000 2.477 64 A HA 0.502 4.821 4.320 -0.000 0.000 0.246 64 A C 0.477 178.018 177.584 -0.072 0.000 1.078 64 A CA -0.065 51.922 52.037 -0.084 0.000 0.770 64 A CB -0.470 18.495 19.000 -0.057 0.000 1.011 64 A HN 1.146 nan 8.150 nan 0.000 0.494 65 c N 1.888 120.452 118.600 -0.059 0.000 2.656 65 c HA 0.173 4.742 4.570 -0.000 0.000 0.391 65 c C 2.017 176.096 174.090 -0.018 0.000 1.300 65 c CA -0.442 55.868 56.329 -0.032 0.000 2.302 65 c CB 0.237 42.725 42.510 -0.037 0.000 2.655 65 c HN 1.018 nan 8.230 nan 0.000 0.656 66 K N 1.456 121.862 120.400 0.010 0.000 2.211 66 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 66 K C 1.390 177.987 176.600 -0.005 0.000 1.050 66 K CA 1.352 57.647 56.287 0.013 0.000 0.945 66 K CB -0.132 32.395 32.500 0.046 0.000 0.732 66 K HN 0.749 nan 8.250 nan 0.000 0.451 67 N N -0.209 118.475 118.700 -0.027 0.000 2.434 67 N HA -0.014 4.726 4.740 -0.000 0.000 0.196 67 N C 0.926 176.414 175.510 -0.036 0.000 1.183 67 N CA 0.987 54.012 53.050 -0.041 0.000 0.849 67 N CB 0.544 38.981 38.487 -0.083 0.000 0.992 67 N HN 0.240 nan 8.380 nan 0.000 0.460 68 G N -0.847 107.934 108.800 -0.031 0.000 2.234 68 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 68 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 68 G C 0.021 174.902 174.900 -0.031 0.000 0.997 68 G CA 0.223 45.306 45.100 -0.027 0.000 0.623 68 G HN 0.500 nan 8.290 nan 0.000 0.514 69 Q N -0.268 119.510 119.800 -0.038 0.000 2.414 69 Q HA 0.551 4.891 4.340 -0.000 0.000 0.206 69 Q C 1.337 177.313 176.000 -0.039 0.000 1.058 69 Q CA 0.715 56.498 55.803 -0.034 0.000 1.025 69 Q CB 0.486 29.203 28.738 -0.036 0.000 1.196 69 Q HN 0.574 nan 8.270 nan 0.000 0.586 70 T N -3.157 111.376 114.554 -0.035 0.000 3.332 70 T HA 0.079 4.429 4.350 -0.000 0.000 0.304 70 T C 0.067 174.727 174.700 -0.066 0.000 0.971 70 T CA -0.505 61.561 62.100 -0.057 0.000 0.954 70 T CB -0.149 68.693 68.868 -0.044 0.000 1.175 70 T HN 0.616 nan 8.240 nan 0.000 0.519 71 N N 0.795 119.487 118.700 -0.014 0.000 2.376 71 N HA 0.186 4.926 4.740 -0.000 0.000 0.249 71 N C -0.228 175.305 175.510 0.039 0.000 1.140 71 N CA -0.369 52.731 53.050 0.084 0.000 0.870 71 N CB -0.619 37.980 38.487 0.187 0.000 1.124 71 N HN 0.308 nan 8.380 nan 0.000 0.505 72 c N 0.409 118.908 118.600 -0.168 0.000 2.351 72 c HA 0.556 5.126 4.570 -0.000 0.000 0.359 72 c C -0.502 173.284 174.090 -0.507 0.000 1.193 72 c CA -0.314 55.921 56.329 -0.157 0.000 2.270 72 c CB -0.301 42.141 42.510 -0.112 0.000 2.369 72 c HN 0.427 nan 8.230 nan 0.000 0.553 73 Y N 0.591 120.835 120.300 -0.093 0.000 2.433 73 Y HA 0.447 4.997 4.550 -0.000 0.000 0.337 73 Y C -0.084 175.740 175.900 -0.126 0.000 1.026 73 Y CA -0.390 57.651 58.100 -0.099 0.000 1.037 73 Y CB 1.215 39.612 38.460 -0.104 0.000 1.245 73 Y HN 0.631 nan 8.280 nan 0.000 0.443 74 Q N 2.378 122.166 119.800 -0.020 0.000 2.316 74 Q HA 0.533 4.873 4.340 -0.000 0.000 0.264 74 Q C -0.737 175.252 176.000 -0.018 0.000 0.987 74 Q CA -0.917 54.865 55.803 -0.034 0.000 0.852 74 Q CB 1.393 30.099 28.738 -0.052 0.000 1.287 74 Q HN 0.788 nan 8.270 nan 0.000 0.448 75 S N 3.303 119.021 115.700 0.030 0.000 2.549 75 S HA 0.028 4.498 4.470 -0.000 0.000 0.286 75 S C 0.453 175.165 174.600 0.187 0.000 1.314 75 S CA -0.405 57.828 58.200 0.055 0.000 1.062 75 S CB 0.273 63.548 63.200 0.126 0.000 0.865 75 S HN 0.649 nan 8.310 nan 0.000 0.498 76 Y N 1.914 122.283 120.300 0.114 0.000 2.274 76 Y HA 0.070 4.620 4.550 -0.000 0.000 0.290 76 Y C 1.883 177.904 175.900 0.202 0.000 1.145 76 Y CA 0.540 58.703 58.100 0.105 0.000 1.203 76 Y CB -0.830 37.673 38.460 0.071 0.000 0.984 76 Y HN 0.753 nan 8.280 nan 0.000 0.533 77 S N -0.261 115.645 115.700 0.343 0.000 2.608 77 S HA 0.380 4.850 4.470 -0.000 0.000 0.291 77 S C 0.109 174.766 174.600 0.094 0.000 1.146 77 S CA -0.598 57.734 58.200 0.222 0.000 1.043 77 S CB 0.646 63.928 63.200 0.137 0.000 1.037 77 S HN 0.321 nan 8.310 nan 0.000 0.520 78 T N 2.391 116.856 114.554 -0.148 0.000 2.918 78 T HA 0.487 4.837 4.350 -0.000 0.000 0.302 78 T C 0.005 174.660 174.700 -0.075 0.000 1.045 78 T CA -0.352 61.570 62.100 -0.296 0.000 1.114 78 T CB 0.049 68.743 68.868 -0.290 0.000 0.965 78 T HN 0.616 nan 8.240 nan 0.000 0.540 79 M N 1.754 121.335 119.600 -0.032 0.000 2.644 79 M HA 0.376 4.856 4.480 -0.000 0.000 0.304 79 M C -0.244 176.086 176.300 0.050 0.000 1.215 79 M CA -0.929 54.392 55.300 0.034 0.000 0.871 79 M CB 2.685 35.329 32.600 0.074 0.000 1.740 79 M HN 0.651 nan 8.290 nan 0.000 0.464 80 S N 3.310 119.057 115.700 0.079 0.000 2.505 80 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 80 S C -0.347 174.377 174.600 0.206 0.000 1.274 80 S CA -0.650 57.617 58.200 0.112 0.000 1.053 80 S CB -0.394 62.865 63.200 0.098 0.000 0.919 80 S HN 0.577 nan 8.310 nan 0.000 0.490 81 I N -0.644 120.046 120.570 0.199 0.000 2.865 81 I HA 0.655 4.825 4.170 -0.000 0.000 0.302 81 I C -0.856 175.390 176.117 0.216 0.000 1.140 81 I CA -0.844 60.564 61.300 0.180 0.000 1.021 81 I CB 2.438 40.489 38.000 0.086 0.000 1.233 81 I HN 0.266 nan 8.210 nan 0.000 0.427 82 T N 2.277 116.968 114.554 0.230 0.000 2.771 82 T HA 0.277 4.627 4.350 -0.000 0.000 0.281 82 T C -0.793 173.998 174.700 0.152 0.000 0.982 82 T CA -0.057 62.182 62.100 0.231 0.000 0.978 82 T CB 1.001 70.099 68.868 0.382 0.000 0.930 82 T HN 0.631 nan 8.240 nan 0.000 0.447 83 D N 1.841 122.305 120.400 0.107 0.000 2.280 83 D HA 0.317 4.956 4.640 -0.000 0.000 0.243 83 D C -0.680 175.688 176.300 0.112 0.000 1.129 83 D CA -0.406 53.637 54.000 0.072 0.000 0.848 83 D CB 0.438 41.275 40.800 0.061 0.000 1.107 83 D HN 0.480 nan 8.370 nan 0.000 0.471 84 c N 5.032 123.689 118.600 0.095 0.000 2.264 84 c HA 0.603 5.173 4.570 -0.000 0.000 0.324 84 c C 0.320 174.544 174.090 0.224 0.000 1.267 84 c CA -0.753 55.665 56.329 0.148 0.000 1.618 84 c CB -0.322 42.203 42.510 0.025 0.000 2.278 84 c HN 0.522 nan 8.230 nan 0.000 0.499 85 R N 1.542 122.219 120.500 0.294 0.000 2.621 85 R HA 0.338 4.678 4.340 -0.000 0.000 0.292 85 R C -0.501 175.891 176.300 0.153 0.000 0.969 85 R CA -0.536 55.696 56.100 0.220 0.000 0.887 85 R CB 1.564 31.932 30.300 0.114 0.000 1.180 85 R HN 0.711 nan 8.270 nan 0.000 0.450 86 E N 2.059 122.249 120.200 -0.017 0.000 2.366 86 E HA -0.022 4.328 4.350 -0.000 0.000 0.266 86 E C 0.377 176.896 176.600 -0.135 0.000 1.015 86 E CA 0.294 56.527 56.400 -0.278 0.000 0.906 86 E CB 0.919 30.474 29.700 -0.243 0.000 0.979 86 E HN 0.577 nan 8.360 nan 0.000 0.443 87 T N -0.006 114.462 114.554 -0.144 0.000 2.750 87 T HA 0.124 4.474 4.350 -0.000 0.000 0.351 87 T C 1.127 175.790 174.700 -0.063 0.000 1.082 87 T CA -0.130 61.929 62.100 -0.068 0.000 1.022 87 T CB 0.526 69.362 68.868 -0.054 0.000 1.249 87 T HN 0.464 nan 8.240 nan 0.000 0.520 88 G N -0.714 108.062 108.800 -0.039 0.000 3.434 88 G HA2 0.359 4.318 3.960 -0.000 0.000 0.258 88 G HA3 0.359 4.318 3.960 -0.000 0.000 0.258 88 G C 0.408 175.288 174.900 -0.033 0.000 1.128 88 G CA -0.433 44.647 45.100 -0.032 0.000 0.792 88 G HN 0.624 nan 8.290 nan 0.000 0.539 89 S N 0.036 115.711 115.700 -0.042 0.000 2.661 89 S HA 0.364 4.834 4.470 -0.000 0.000 0.245 89 S C 0.162 174.734 174.600 -0.046 0.000 1.117 89 S CA -0.353 57.825 58.200 -0.035 0.000 1.091 89 S CB 0.748 63.932 63.200 -0.026 0.000 0.887 89 S HN 0.179 nan 8.310 nan 0.000 0.491 90 S N 2.027 117.690 115.700 -0.061 0.000 2.652 90 S HA 0.453 4.922 4.470 -0.000 0.000 0.252 90 S C -1.035 173.536 174.600 -0.048 0.000 1.219 90 S CA -0.601 57.552 58.200 -0.078 0.000 1.151 90 S CB 0.196 63.296 63.200 -0.167 0.000 1.080 90 S HN 0.279 nan 8.310 nan 0.000 0.481 91 K N 2.818 123.205 120.400 -0.022 0.000 2.270 91 K HA 0.261 4.581 4.320 -0.000 0.000 0.255 91 K C -1.288 175.328 176.600 0.027 0.000 0.936 91 K CA -0.884 55.406 56.287 0.005 0.000 0.809 91 K CB 1.512 34.005 32.500 -0.011 0.000 1.131 91 K HN 0.642 nan 8.250 nan 0.000 0.427 92 Y N 5.393 125.682 120.300 -0.018 0.000 2.573 92 Y HA 0.140 4.690 4.550 -0.000 0.000 0.346 92 Y C -1.891 174.008 175.900 -0.001 0.000 1.198 92 Y CA -1.649 56.449 58.100 -0.004 0.000 1.627 92 Y CB 0.158 38.622 38.460 0.007 0.000 1.457 92 Y HN 0.541 nan 8.280 nan 0.000 0.483 93 P HA 0.166 nan 4.420 nan 0.000 0.220 93 P C -0.804 176.426 177.300 -0.117 0.000 1.115 93 P CA 0.296 63.040 63.100 -0.592 0.000 0.942 93 P CB 0.763 32.233 31.700 -0.384 0.000 0.888 94 N N 0.177 118.848 118.700 -0.049 0.000 2.589 94 N HA 0.270 5.010 4.740 -0.000 0.000 0.232 94 N C -0.888 174.651 175.510 0.047 0.000 1.015 94 N CA -0.458 52.603 53.050 0.019 0.000 0.931 94 N CB 0.478 38.961 38.487 -0.007 0.000 1.150 94 N HN 0.009 nan 8.380 nan 0.000 0.512 95 c N 2.572 121.238 118.600 0.110 0.000 2.281 95 c HA 0.496 5.066 4.570 -0.000 0.000 0.336 95 c C 1.015 175.120 174.090 0.024 0.000 1.217 95 c CA -0.680 55.689 56.329 0.067 0.000 1.730 95 c CB -1.254 41.380 42.510 0.206 0.000 2.338 95 c HN 0.621 nan 8.230 nan 0.000 0.521 96 A N 4.105 126.856 122.820 -0.115 0.000 2.301 96 A HA 0.760 5.080 4.320 -0.000 0.000 0.312 96 A C -1.123 176.308 177.584 -0.256 0.000 1.182 96 A CA -0.210 51.786 52.037 -0.068 0.000 0.826 96 A CB 0.407 19.380 19.000 -0.045 0.000 1.134 96 A HN 0.824 nan 8.150 nan 0.000 0.501 97 Y N 1.039 121.359 120.300 0.032 0.000 2.446 97 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 97 Y C 0.529 176.456 175.900 0.045 0.000 0.984 97 Y CA -0.722 57.402 58.100 0.040 0.000 1.058 97 Y CB 1.876 40.365 38.460 0.049 0.000 1.220 97 Y HN 0.538 nan 8.280 nan 0.000 0.455 98 K N 2.470 122.976 120.400 0.177 0.000 2.349 98 K HA 0.201 4.521 4.320 -0.000 0.000 0.289 98 K C -0.762 175.936 176.600 0.164 0.000 1.064 98 K CA 0.048 56.414 56.287 0.132 0.000 0.947 98 K CB 0.547 33.098 32.500 0.086 0.000 1.007 98 K HN 0.724 nan 8.250 nan 0.000 0.478 99 T N 3.214 117.856 114.554 0.146 0.000 2.780 99 T HA 0.198 4.548 4.350 -0.000 0.000 0.294 99 T C -0.228 174.533 174.700 0.102 0.000 0.949 99 T CA -0.034 62.158 62.100 0.153 0.000 1.074 99 T CB 0.807 69.772 68.868 0.161 0.000 0.910 99 T HN 0.384 nan 8.240 nan 0.000 0.501 100 T N 4.410 119.022 114.554 0.096 0.000 2.881 100 T HA 0.294 4.644 4.350 -0.000 0.000 0.291 100 T C -0.258 174.469 174.700 0.045 0.000 0.990 100 T CA -0.800 61.336 62.100 0.059 0.000 0.976 100 T CB 1.367 70.270 68.868 0.059 0.000 0.970 100 T HN 0.505 nan 8.240 nan 0.000 0.438 101 Q N 1.601 121.406 119.800 0.009 0.000 2.314 101 Q HA 0.690 5.030 4.340 -0.000 0.000 0.258 101 Q C -0.358 175.647 176.000 0.009 0.000 0.954 101 Q CA -0.552 55.244 55.803 -0.011 0.000 0.890 101 Q CB 1.212 29.913 28.738 -0.061 0.000 1.210 101 Q HN 0.787 nan 8.270 nan 0.000 0.410 102 A N 2.871 125.705 122.820 0.024 0.000 2.572 102 A HA 0.615 4.934 4.320 -0.000 0.000 0.295 102 A C -1.443 176.155 177.584 0.025 0.000 1.072 102 A CA -0.966 51.087 52.037 0.026 0.000 0.691 102 A CB 1.418 20.443 19.000 0.040 0.000 1.291 102 A HN 0.802 nan 8.150 nan 0.000 0.404 103 N N 0.675 119.380 118.700 0.007 0.000 2.407 103 N HA 0.669 5.408 4.740 -0.000 0.000 0.277 103 N C -0.831 174.658 175.510 -0.034 0.000 0.995 103 N CA -0.368 52.677 53.050 -0.009 0.000 0.903 103 N CB 1.761 40.234 38.487 -0.022 0.000 1.218 103 N HN 0.582 nan 8.380 nan 0.000 0.487 104 K N 0.146 120.518 120.400 -0.046 0.000 2.555 104 K HA 0.391 4.711 4.320 -0.000 0.000 0.279 104 K C -1.417 175.123 176.600 -0.100 0.000 0.986 104 K CA -0.719 55.538 56.287 -0.050 0.000 0.880 104 K CB 1.133 33.662 32.500 0.048 0.000 1.474 104 K HN 0.465 nan 8.250 nan 0.000 0.433 105 H N 1.475 120.581 119.070 0.060 0.000 2.562 105 H HA 0.389 4.944 4.556 -0.000 0.000 0.352 105 H C -0.043 175.306 175.328 0.034 0.000 1.125 105 H CA -0.159 55.919 56.048 0.049 0.000 1.379 105 H CB 0.732 30.518 29.762 0.039 0.000 1.464 105 H HN 0.519 nan 8.280 nan 0.000 0.563 106 I N -0.330 120.314 120.570 0.123 0.000 2.693 106 I HA 0.541 4.711 4.170 -0.000 0.000 0.303 106 I C -0.641 175.385 176.117 -0.152 0.000 1.025 106 I CA -0.991 60.295 61.300 -0.023 0.000 1.086 106 I CB 1.940 39.966 38.000 0.043 0.000 1.268 106 I HN 0.301 nan 8.210 nan 0.000 0.440 107 I N 5.404 125.748 120.570 -0.376 0.000 2.436 107 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 107 I C -0.523 175.318 176.117 -0.461 0.000 1.010 107 I CA -0.984 60.131 61.300 -0.309 0.000 1.098 107 I CB 1.990 39.857 38.000 -0.221 0.000 1.266 107 I HN 0.573 nan 8.210 nan 0.000 0.434 108 V N 2.693 122.444 119.914 -0.272 0.000 2.823 108 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 108 V C -0.061 175.981 176.094 -0.087 0.000 1.072 108 V CA -0.687 61.469 62.300 -0.240 0.000 0.937 108 V CB 1.680 33.343 31.823 -0.267 0.000 1.013 108 V HN 0.763 nan 8.190 nan 0.000 0.430 109 A N 2.183 125.002 122.820 -0.002 0.000 2.316 109 A HA 0.771 5.091 4.320 -0.000 0.000 0.284 109 A C -0.068 177.447 177.584 -0.114 0.000 1.115 109 A CA -0.262 51.788 52.037 0.020 0.000 0.812 109 A CB 0.526 19.573 19.000 0.079 0.000 1.064 109 A HN 1.235 nan 8.150 nan 0.000 0.489 110 c N 0.845 119.346 118.600 -0.165 0.000 2.563 110 c HA 0.824 5.394 4.570 -0.000 0.000 0.314 110 c C -0.077 173.677 174.090 -0.561 0.000 1.199 110 c CA -0.440 55.579 56.329 -0.518 0.000 1.564 110 c CB 1.109 43.108 42.510 -0.850 0.000 2.173 110 c HN 0.974 nan 8.230 nan 0.000 0.485 111 E N 0.265 120.130 120.200 -0.558 0.000 2.392 111 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 111 E C -0.433 176.121 176.600 -0.077 0.000 0.964 111 E CA -0.245 56.044 56.400 -0.184 0.000 0.777 111 E CB 2.421 32.079 29.700 -0.069 0.000 1.249 111 E HN 1.280 nan 8.360 nan 0.000 0.449 112 G N 1.517 110.395 108.800 0.131 0.000 2.497 112 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 112 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 112 G C -0.257 174.728 174.900 0.142 0.000 1.288 112 G CA -0.165 44.991 45.100 0.094 0.000 0.899 112 G HN 0.570 nan 8.290 nan 0.000 0.608 113 N N 0.045 118.789 118.700 0.074 0.000 2.353 113 N HA 0.200 4.939 4.740 -0.000 0.000 0.185 113 N C -1.238 174.298 175.510 0.042 0.000 1.098 113 N CA 0.539 53.620 53.050 0.051 0.000 0.872 113 N CB -0.241 38.261 38.487 0.026 0.000 0.970 113 N HN 0.577 nan 8.380 nan 0.000 0.467 114 P HA 0.179 nan 4.420 nan 0.000 0.295 114 P C -1.579 175.761 177.300 0.067 0.000 1.354 114 P CA -0.461 62.664 63.100 0.041 0.000 0.814 114 P CB 0.063 31.772 31.700 0.015 0.000 0.935 115 Y N 4.793 125.048 120.300 -0.074 0.000 2.539 115 Y HA 0.363 4.913 4.550 -0.000 0.000 0.352 115 Y C 0.212 176.036 175.900 -0.127 0.000 1.004 115 Y CA -0.309 57.730 58.100 -0.102 0.000 1.278 115 Y CB 0.137 38.520 38.460 -0.128 0.000 1.136 115 Y HN 0.299 nan 8.280 nan 0.000 0.528 116 V N 4.042 123.743 119.914 -0.354 0.000 3.159 116 V HA 0.730 4.849 4.120 -0.000 0.000 0.308 116 V C -3.025 172.808 176.094 -0.436 0.000 1.190 116 V CA -3.276 58.832 62.300 -0.320 0.000 1.037 116 V CB 2.047 33.767 31.823 -0.172 0.000 1.060 116 V HN 0.456 nan 8.190 nan 0.000 0.437 117 P HA 0.297 nan 4.420 nan 0.000 0.268 117 P C 0.344 177.281 177.300 -0.605 0.000 1.204 117 P CA 0.309 62.959 63.100 -0.750 0.000 0.768 117 P CB 0.993 31.846 31.700 -1.412 0.000 0.842 118 V N -0.115 119.603 119.914 -0.327 0.000 3.330 118 V HA 0.440 4.559 4.120 -0.000 0.000 0.309 118 V C -0.307 175.914 176.094 0.211 0.000 1.481 118 V CA 0.032 62.316 62.300 -0.028 0.000 1.068 118 V CB -0.878 30.934 31.823 -0.018 0.000 0.935 118 V HN 0.638 nan 8.190 nan 0.000 0.453 119 H N -0.277 118.858 119.070 0.108 0.000 3.156 119 H HA 0.481 5.037 4.556 -0.000 0.000 0.319 119 H C -2.210 173.268 175.328 0.250 0.000 1.067 119 H CA -0.616 55.566 56.048 0.223 0.000 1.417 119 H CB 1.374 31.183 29.762 0.079 0.000 2.050 119 H HN 0.164 nan 8.280 nan 0.000 0.473 120 F N 4.739 124.424 119.950 -0.443 0.000 2.404 120 F HA 0.250 4.777 4.527 -0.000 0.000 0.358 120 F C 0.478 175.772 175.800 -0.844 0.000 1.120 120 F CA -0.094 57.570 58.000 -0.559 0.000 1.144 120 F CB 1.027 39.436 39.000 -0.985 0.000 1.133 120 F HN 0.792 nan 8.300 nan 0.000 0.495 121 D N 3.435 123.381 120.400 -0.757 0.000 2.369 121 D HA 0.408 5.047 4.640 -0.000 0.000 0.231 121 D C -0.254 175.945 176.300 -0.169 0.000 0.967 121 D CA 1.110 54.935 54.000 -0.292 0.000 0.905 121 D CB 0.522 41.275 40.800 -0.077 0.000 1.044 121 D HN 0.608 nan 8.370 nan 0.000 0.487 122 A N -1.132 121.461 122.820 -0.377 0.000 2.515 122 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 122 A C -1.396 176.123 177.584 -0.108 0.000 1.065 122 A CA -0.196 51.793 52.037 -0.081 0.000 0.641 122 A CB 0.715 19.692 19.000 -0.038 0.000 1.306 122 A HN 0.198 nan 8.150 nan 0.000 0.441 123 S N -0.882 114.872 115.700 0.090 0.000 2.569 123 S HA 0.936 5.406 4.470 -0.000 0.000 0.280 123 S C -0.389 174.269 174.600 0.096 0.000 1.111 123 S CA 0.008 58.279 58.200 0.117 0.000 0.887 123 S CB 1.218 64.556 63.200 0.230 0.000 1.095 123 S HN 2.387 nan 8.310 nan 0.000 0.476 124 V N 0.000 119.986 119.914 0.120 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.372 62.300 0.120 0.000 1.235 124 V CB 0.000 31.872 31.823 0.082 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556