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 3rsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAAFEA QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcANGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 2.907 123.117 120.200 0.017 0.000 2.227 2 E HA 0.102 4.452 4.350 0.001 0.000 0.282 2 E C -0.134 176.483 176.600 0.029 0.000 1.015 2 E CA -0.190 56.223 56.400 0.022 0.000 0.823 2 E CB 1.286 30.999 29.700 0.021 0.000 1.081 2 E HN 0.118 nan 8.360 nan 0.000 0.396 3 T N 0.459 115.033 114.554 0.032 0.000 2.856 3 T HA -0.003 4.347 4.350 0.001 0.000 0.329 3 T C 1.218 175.950 174.700 0.054 0.000 1.094 3 T CA 0.139 62.262 62.100 0.038 0.000 1.112 3 T CB 1.199 70.088 68.868 0.035 0.000 1.009 3 T HN 0.498 nan 8.240 nan 0.000 0.550 4 A N 2.300 125.155 122.820 0.058 0.000 1.933 4 A HA 0.203 4.524 4.320 0.001 0.000 0.218 4 A C 2.723 180.379 177.584 0.120 0.000 1.175 4 A CA 1.784 53.872 52.037 0.086 0.000 0.628 4 A CB -1.490 17.556 19.000 0.075 0.000 0.814 4 A HN 1.326 nan 8.150 nan 0.000 0.444 5 A N -0.040 122.828 122.820 0.080 0.000 1.877 5 A HA 0.134 4.454 4.320 0.001 0.000 0.216 5 A C 2.510 180.179 177.584 0.142 0.000 1.186 5 A CA 2.158 54.244 52.037 0.081 0.000 0.620 5 A CB -1.019 17.997 19.000 0.026 0.000 0.822 5 A HN 1.051 nan 8.150 nan 0.000 0.443 6 A N -0.275 122.605 122.820 0.100 0.000 1.898 6 A HA 0.202 4.523 4.320 0.001 0.000 0.216 6 A C 2.486 180.129 177.584 0.099 0.000 1.181 6 A CA 1.964 54.056 52.037 0.091 0.000 0.620 6 A CB -0.964 18.069 19.000 0.056 0.000 0.819 6 A HN 1.064 nan 8.150 nan 0.000 0.442 7 A N -1.167 121.712 122.820 0.098 0.000 1.933 7 A HA -0.031 4.289 4.320 0.001 0.000 0.218 7 A C 2.005 179.639 177.584 0.083 0.000 1.175 7 A CA 1.526 53.603 52.037 0.066 0.000 0.628 7 A CB -0.700 18.338 19.000 0.062 0.000 0.814 7 A HN 0.686 nan 8.150 nan 0.000 0.444 8 F N 1.238 121.218 119.950 0.050 0.000 2.069 8 F HA -0.195 4.332 4.527 0.000 0.000 0.298 8 F C 2.184 178.040 175.800 0.094 0.000 1.113 8 F CA 2.309 60.387 58.000 0.129 0.000 1.214 8 F CB -0.380 38.710 39.000 0.149 0.000 0.978 8 F HN 0.388 nan 8.300 nan 0.000 0.474 9 E N 0.474 120.852 120.200 0.297 0.000 2.058 9 E HA -0.237 4.113 4.350 0.001 0.000 0.194 9 E C 2.388 178.981 176.600 -0.012 0.000 0.997 9 E CA 1.198 57.695 56.400 0.162 0.000 0.801 9 E CB -0.594 29.207 29.700 0.168 0.000 0.746 9 E HN 0.516 nan 8.360 nan 0.000 0.450 10 A N 1.185 123.988 122.820 -0.028 0.000 1.940 10 A HA -0.270 4.051 4.320 0.001 0.000 0.219 10 A C 2.059 179.553 177.584 -0.149 0.000 1.176 10 A CA 1.627 53.628 52.037 -0.061 0.000 0.631 10 A CB -0.390 18.582 19.000 -0.046 0.000 0.814 10 A HN 0.191 nan 8.150 nan 0.000 0.446 11 Q N -2.016 117.573 119.800 -0.353 0.000 2.212 11 Q HA -0.037 4.303 4.340 0.001 0.000 0.199 11 Q C 1.329 176.732 176.000 -0.996 0.000 0.950 11 Q CA 1.115 56.514 55.803 -0.673 0.000 0.863 11 Q CB 0.103 28.263 28.738 -0.964 0.000 0.944 11 Q HN 0.822 nan 8.270 nan 0.000 0.465 12 H N -1.862 116.880 119.070 -0.548 0.000 3.046 12 H HA 0.222 4.778 4.556 0.001 0.000 0.262 12 H C 0.055 175.232 175.328 -0.252 0.000 1.044 12 H CA 0.022 55.683 56.048 -0.644 0.000 1.209 12 H CB 0.745 29.921 29.762 -0.978 0.000 1.507 12 H HN 0.128 nan 8.280 nan 0.000 0.507 13 M N 1.597 121.192 119.600 -0.008 0.000 2.146 13 M HA 0.157 4.638 4.480 0.001 0.000 0.357 13 M C -0.290 176.066 176.300 0.094 0.000 1.261 13 M CA 0.001 55.343 55.300 0.069 0.000 1.106 13 M CB 1.008 33.658 32.600 0.084 0.000 1.612 13 M HN -0.002 nan 8.290 nan 0.000 0.470 14 D N 1.280 121.705 120.400 0.041 0.000 2.621 14 D HA 0.276 4.917 4.640 0.001 0.000 0.274 14 D C -0.089 176.242 176.300 0.051 0.000 1.215 14 D CA -0.051 53.952 54.000 0.006 0.000 0.810 14 D CB 0.657 41.415 40.800 -0.070 0.000 1.248 14 D HN 0.422 nan 8.370 nan 0.000 0.517 15 S N -0.446 115.295 115.700 0.068 0.000 2.603 15 S HA -0.065 4.405 4.470 0.001 0.000 0.220 15 S C 1.857 176.511 174.600 0.089 0.000 0.967 15 S CA 0.490 58.742 58.200 0.087 0.000 0.920 15 S CB 0.112 63.353 63.200 0.068 0.000 0.773 15 S HN 0.512 nan 8.310 nan 0.000 0.529 16 S N 1.421 117.172 115.700 0.084 0.000 2.522 16 S HA 0.011 4.481 4.470 0.001 0.000 0.227 16 S C 0.890 175.538 174.600 0.080 0.000 0.986 16 S CA 0.316 58.556 58.200 0.066 0.000 0.929 16 S CB -0.428 62.797 63.200 0.042 0.000 0.769 16 S HN 0.532 nan 8.310 nan 0.000 0.529 17 T N -1.014 113.625 114.554 0.142 0.000 2.900 17 T HA 0.586 4.936 4.350 0.001 0.000 0.295 17 T C 0.671 175.400 174.700 0.049 0.000 1.044 17 T CA -0.142 62.013 62.100 0.091 0.000 0.995 17 T CB 1.801 70.730 68.868 0.101 0.000 1.072 17 T HN 0.126 nan 8.240 nan 0.000 0.473 18 S N 0.686 116.339 115.700 -0.079 0.000 2.496 18 S HA 0.546 5.016 4.470 0.001 0.000 0.224 18 S C 0.838 175.216 174.600 -0.369 0.000 0.996 18 S CA 0.156 58.285 58.200 -0.119 0.000 0.927 18 S CB -0.465 62.687 63.200 -0.079 0.000 0.774 18 S HN 1.606 nan 8.310 nan 0.000 0.524 19 A N 0.053 122.496 122.820 -0.628 0.000 2.515 19 A HA 0.735 5.056 4.320 0.001 0.000 0.292 19 A C -0.771 176.328 177.584 -0.809 0.000 1.065 19 A CA -0.552 50.927 52.037 -0.930 0.000 0.641 19 A CB -0.108 18.625 19.000 -0.445 0.000 1.306 19 A HN 1.083 nan 8.150 nan 0.000 0.441 20 A N 0.851 123.207 122.820 -0.773 0.000 2.522 20 A HA 0.482 4.802 4.320 0.001 0.000 0.256 20 A C 1.474 178.874 177.584 -0.306 0.000 1.086 20 A CA 0.604 52.200 52.037 -0.735 0.000 0.763 20 A CB -0.463 18.187 19.000 -0.584 0.000 1.024 20 A HN 2.131 nan 8.150 nan 0.000 0.502 21 S N 2.531 118.156 115.700 -0.125 0.000 2.343 21 S HA -0.032 4.439 4.470 0.001 0.000 0.219 21 S C 1.040 175.635 174.600 -0.008 0.000 1.033 21 S CA 1.229 59.416 58.200 -0.022 0.000 1.014 21 S CB -0.666 62.573 63.200 0.066 0.000 0.915 21 S HN 1.806 nan 8.310 nan 0.000 0.435 22 S N 0.106 115.831 115.700 0.042 0.000 2.794 22 S HA 0.560 5.030 4.470 0.001 0.000 0.299 22 S C 0.731 175.372 174.600 0.068 0.000 1.179 22 S CA -0.110 58.114 58.200 0.040 0.000 0.838 22 S CB 1.040 64.268 63.200 0.046 0.000 1.206 22 S HN 0.557 nan 8.310 nan 0.000 0.523 23 S N -0.023 115.711 115.700 0.057 0.000 2.515 23 S HA -0.010 4.460 4.470 0.001 0.000 0.231 23 S C 0.984 175.643 174.600 0.097 0.000 0.987 23 S CA 1.168 59.410 58.200 0.070 0.000 0.936 23 S CB -0.833 62.396 63.200 0.050 0.000 0.766 23 S HN 0.673 nan 8.310 nan 0.000 0.528 24 N N 0.112 118.869 118.700 0.094 0.000 2.353 24 N HA 0.162 4.903 4.740 0.001 0.000 0.185 24 N C 0.980 176.545 175.510 0.091 0.000 1.098 24 N CA -0.083 53.017 53.050 0.083 0.000 0.872 24 N CB -0.393 38.121 38.487 0.046 0.000 0.970 24 N HN 0.516 nan 8.380 nan 0.000 0.467 25 Y N 0.399 120.694 120.300 -0.009 0.000 2.069 25 Y HA -0.399 4.152 4.550 0.001 0.000 0.278 25 Y C 2.108 177.969 175.900 -0.065 0.000 1.175 25 Y CA 1.836 59.910 58.100 -0.043 0.000 1.134 25 Y CB -0.624 37.816 38.460 -0.034 0.000 0.965 25 Y HN 0.138 nan 8.280 nan 0.000 0.498 26 c N 0.666 119.349 118.600 0.137 0.000 2.429 26 c HA -0.193 4.378 4.570 0.001 0.000 0.277 26 c C 2.528 176.557 174.090 -0.102 0.000 1.262 26 c CA 1.295 57.626 56.329 0.004 0.000 1.733 26 c CB -1.467 41.136 42.510 0.156 0.000 2.010 26 c HN 0.643 nan 8.230 nan 0.000 0.483 27 N N 0.569 119.292 118.700 0.039 0.000 2.043 27 N HA -0.166 4.574 4.740 0.001 0.000 0.193 27 N C 1.872 177.359 175.510 -0.039 0.000 1.037 27 N CA 1.236 54.339 53.050 0.088 0.000 0.851 27 N CB -0.688 37.858 38.487 0.097 0.000 1.027 27 N HN 0.606 nan 8.380 nan 0.000 0.422 28 Q N 0.142 119.870 119.800 -0.120 0.000 1.993 28 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 28 Q C 1.775 177.606 176.000 -0.281 0.000 0.984 28 Q CA 1.166 56.861 55.803 -0.180 0.000 0.837 28 Q CB -0.094 28.532 28.738 -0.187 0.000 0.902 28 Q HN 0.267 nan 8.270 nan 0.000 0.423 29 M N 0.109 119.405 119.600 -0.506 0.000 2.108 29 M HA -0.160 4.320 4.480 0.001 0.000 0.261 29 M C 2.213 178.332 176.300 -0.301 0.000 1.066 29 M CA 1.221 56.153 55.300 -0.614 0.000 1.107 29 M CB -0.935 30.880 32.600 -1.308 0.000 1.356 29 M HN 0.277 nan 8.290 nan 0.000 0.406 30 M N -0.457 119.007 119.600 -0.226 0.000 2.213 30 M HA -0.185 4.296 4.480 0.001 0.000 0.263 30 M C 2.064 178.317 176.300 -0.078 0.000 1.062 30 M CA 1.431 56.636 55.300 -0.159 0.000 1.105 30 M CB -1.180 31.141 32.600 -0.464 0.000 1.385 30 M HN 0.284 nan 8.290 nan 0.000 0.417 31 K N 0.219 120.575 120.400 -0.073 0.000 1.991 31 K HA -0.048 4.272 4.320 0.001 0.000 0.207 31 K C 2.212 178.782 176.600 -0.051 0.000 1.045 31 K CA 1.455 57.724 56.287 -0.031 0.000 0.937 31 K CB 0.082 32.566 32.500 -0.028 0.000 0.720 31 K HN 0.073 nan 8.250 nan 0.000 0.438 32 S N 0.791 116.436 115.700 -0.092 0.000 2.380 32 S HA -0.130 4.341 4.470 0.001 0.000 0.229 32 S C 1.527 176.085 174.600 -0.071 0.000 1.043 32 S CA 1.280 59.423 58.200 -0.094 0.000 1.038 32 S CB -0.196 62.910 63.200 -0.157 0.000 0.872 32 S HN 0.279 nan 8.310 nan 0.000 0.456 33 R N 1.349 121.810 120.500 -0.064 0.000 2.335 33 R HA 0.204 4.544 4.340 0.001 0.000 0.223 33 R C -0.104 176.178 176.300 -0.030 0.000 0.940 33 R CA -0.030 56.050 56.100 -0.033 0.000 1.086 33 R CB -0.677 29.633 30.300 0.018 0.000 1.073 33 R HN 0.372 nan 8.270 nan 0.000 0.504 34 N N 0.668 119.353 118.700 -0.024 0.000 2.754 34 N HA -0.176 4.564 4.740 0.001 0.000 0.248 34 N C 0.344 175.849 175.510 -0.008 0.000 1.093 34 N CA 0.580 53.625 53.050 -0.009 0.000 0.699 34 N CB -1.577 36.904 38.487 -0.010 0.000 1.016 34 N HN 0.311 nan 8.380 nan 0.000 0.552 35 L N -0.535 120.680 121.223 -0.013 0.000 2.607 35 L HA 0.097 4.437 4.340 0.001 0.000 0.228 35 L C 1.536 178.432 176.870 0.043 0.000 1.123 35 L CA 1.163 55.992 54.840 -0.019 0.000 0.890 35 L CB 0.116 42.129 42.059 -0.077 0.000 1.103 35 L HN 0.292 nan 8.230 nan 0.000 0.468 36 T N -4.868 109.736 114.554 0.083 0.000 3.331 36 T HA 0.106 4.456 4.350 0.001 0.000 0.282 36 T C 1.162 175.983 174.700 0.201 0.000 1.010 36 T CA -0.484 61.718 62.100 0.170 0.000 0.928 36 T CB 0.332 69.328 68.868 0.213 0.000 1.154 36 T HN 0.034 nan 8.240 nan 0.000 0.516 37 K N 1.227 121.701 120.400 0.123 0.000 2.098 37 K HA -0.015 4.305 4.320 0.001 0.000 0.203 37 K C 0.770 177.447 176.600 0.129 0.000 1.051 37 K CA 1.202 57.568 56.287 0.132 0.000 0.957 37 K CB 0.113 32.653 32.500 0.067 0.000 0.738 37 K HN 0.302 nan 8.250 nan 0.000 0.447 38 D N 0.391 120.780 120.400 -0.019 0.000 2.324 38 D HA 0.023 4.663 4.640 0.001 0.000 0.212 38 D C 0.636 176.571 176.300 -0.609 0.000 0.984 38 D CA 0.420 54.304 54.000 -0.193 0.000 0.885 38 D CB 0.663 41.388 40.800 -0.126 0.000 0.996 38 D HN 0.313 nan 8.370 nan 0.000 0.505 39 R N -1.159 119.106 120.500 -0.393 0.000 2.844 39 R HA 0.560 4.900 4.340 0.001 0.000 0.264 39 R C -1.323 174.965 176.300 -0.020 0.000 1.077 39 R CA -0.766 55.075 56.100 -0.432 0.000 0.953 39 R CB 0.678 30.818 30.300 -0.266 0.000 1.272 39 R HN -0.194 nan 8.270 nan 0.000 0.447 40 c N 1.296 119.940 118.600 0.073 0.000 2.265 40 c HA 0.401 4.971 4.570 0.001 0.000 0.332 40 c C 0.139 174.321 174.090 0.153 0.000 1.248 40 c CA -0.515 55.921 56.329 0.179 0.000 1.727 40 c CB 0.150 42.737 42.510 0.128 0.000 2.348 40 c HN 0.657 nan 8.230 nan 0.000 0.519 41 K N 4.726 125.237 120.400 0.186 0.000 2.416 41 K HA 0.081 4.401 4.320 0.001 0.000 0.283 41 K C -1.289 175.450 176.600 0.231 0.000 1.037 41 K CA -0.783 55.580 56.287 0.127 0.000 0.995 41 K CB 0.895 33.422 32.500 0.044 0.000 0.938 41 K HN 0.394 nan 8.250 nan 0.000 0.475 42 P HA -0.104 nan 4.420 nan 0.000 0.215 42 P C -0.179 177.240 177.300 0.198 0.000 1.157 42 P CA 0.724 63.912 63.100 0.147 0.000 0.863 42 P CB 0.255 32.000 31.700 0.076 0.000 0.787 43 V N -0.852 119.136 119.914 0.124 0.000 2.925 43 V HA 0.595 4.716 4.120 0.001 0.000 0.311 43 V C -0.680 175.401 176.094 -0.021 0.000 1.104 43 V CA -0.603 61.745 62.300 0.080 0.000 0.954 43 V CB 1.976 33.836 31.823 0.062 0.000 1.022 43 V HN 0.015 nan 8.190 nan 0.000 0.427 44 N N 0.331 118.969 118.700 -0.104 0.000 2.710 44 N HA 0.511 5.251 4.740 0.001 0.000 0.257 44 N C -1.389 173.894 175.510 -0.379 0.000 1.140 44 N CA -0.278 52.602 53.050 -0.284 0.000 0.953 44 N CB 2.299 40.522 38.487 -0.440 0.000 1.664 44 N HN 0.686 nan 8.380 nan 0.000 0.497 45 T N 2.252 116.470 114.554 -0.560 0.000 2.829 45 T HA 0.562 4.912 4.350 0.001 0.000 0.280 45 T C -1.012 173.270 174.700 -0.697 0.000 0.999 45 T CA -0.201 61.537 62.100 -0.603 0.000 0.983 45 T CB 0.351 68.657 68.868 -0.937 0.000 0.968 45 T HN 0.242 nan 8.240 nan 0.000 0.446 46 F N 1.612 121.420 119.950 -0.237 0.000 2.443 46 F HA 0.571 5.099 4.527 0.000 0.000 0.335 46 F C 0.038 175.650 175.800 -0.314 0.000 1.104 46 F CA -0.974 56.880 58.000 -0.243 0.000 1.013 46 F CB 1.481 40.395 39.000 -0.143 0.000 1.136 46 F HN 0.180 nan 8.300 nan 0.000 0.470 47 V N 3.495 123.347 119.914 -0.103 0.000 2.398 47 V HA 0.234 4.354 4.120 0.001 0.000 0.286 47 V C -0.155 175.855 176.094 -0.140 0.000 1.026 47 V CA -0.829 61.430 62.300 -0.068 0.000 0.868 47 V CB 1.004 32.864 31.823 0.061 0.000 0.982 47 V HN 0.640 nan 8.190 nan 0.000 0.443 48 H N 4.668 123.782 119.070 0.075 0.000 2.565 48 H HA 0.507 5.063 4.556 0.000 0.000 0.231 48 H C -0.346 175.009 175.328 0.045 0.000 1.692 48 H CA -0.203 55.875 56.048 0.049 0.000 1.269 48 H CB 0.490 30.253 29.762 0.001 0.000 1.615 48 H HN 0.662 nan 8.280 nan 0.000 0.554 49 E N 0.760 121.035 120.200 0.126 0.000 2.458 49 E HA 0.187 4.537 4.350 0.001 0.000 0.278 49 E C -0.238 176.414 176.600 0.086 0.000 1.004 49 E CA -0.792 55.667 56.400 0.098 0.000 0.823 49 E CB 1.687 31.440 29.700 0.089 0.000 1.396 49 E HN 0.389 nan 8.360 nan 0.000 0.463 50 S N 0.019 115.761 115.700 0.071 0.000 2.585 50 S HA 0.098 4.569 4.470 0.001 0.000 0.273 50 S C 1.186 175.828 174.600 0.071 0.000 1.339 50 S CA -0.551 57.687 58.200 0.064 0.000 1.028 50 S CB 0.765 63.995 63.200 0.050 0.000 0.906 50 S HN 0.556 nan 8.310 nan 0.000 0.528 51 L N 2.530 123.795 121.223 0.071 0.000 2.042 51 L HA -0.020 4.320 4.340 0.001 0.000 0.210 51 L C 2.612 179.516 176.870 0.057 0.000 1.076 51 L CA 2.483 57.370 54.840 0.080 0.000 0.749 51 L CB -1.517 40.586 42.059 0.073 0.000 0.893 51 L HN 0.962 nan 8.230 nan 0.000 0.432 52 A N -0.729 122.116 122.820 0.042 0.000 1.892 52 A HA -0.266 4.055 4.320 0.001 0.000 0.218 52 A C 2.020 179.618 177.584 0.025 0.000 1.188 52 A CA 2.102 54.156 52.037 0.027 0.000 0.631 52 A CB -0.959 18.056 19.000 0.026 0.000 0.822 52 A HN 0.556 nan 8.150 nan 0.000 0.447 53 D N -0.523 119.900 120.400 0.037 0.000 2.144 53 D HA -0.081 4.559 4.640 0.001 0.000 0.199 53 D C 2.051 178.370 176.300 0.032 0.000 0.984 53 D CA 1.310 55.332 54.000 0.037 0.000 0.834 53 D CB -0.373 40.456 40.800 0.048 0.000 0.955 53 D HN 0.231 nan 8.370 nan 0.000 0.465 54 V N 0.800 120.746 119.914 0.053 0.000 2.307 54 V HA -0.227 3.893 4.120 0.001 0.000 0.245 54 V C 2.429 178.515 176.094 -0.014 0.000 1.045 54 V CA 1.490 63.828 62.300 0.064 0.000 1.024 54 V CB -0.493 31.429 31.823 0.164 0.000 0.651 54 V HN 0.186 nan 8.190 nan 0.000 0.449 55 Q N -0.114 119.670 119.800 -0.026 0.000 2.181 55 Q HA -0.183 4.157 4.340 0.001 0.000 0.205 55 Q C 2.276 178.208 176.000 -0.112 0.000 0.980 55 Q CA 1.641 57.388 55.803 -0.093 0.000 0.862 55 Q CB -0.396 28.306 28.738 -0.059 0.000 0.905 55 Q HN 0.681 nan 8.270 nan 0.000 0.429 56 A N 0.208 122.986 122.820 -0.069 0.000 2.121 56 A HA -0.076 4.245 4.320 0.001 0.000 0.218 56 A C 2.167 179.675 177.584 -0.127 0.000 1.154 56 A CA 0.720 52.713 52.037 -0.074 0.000 0.679 56 A CB -0.275 18.711 19.000 -0.024 0.000 0.795 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -0.966 118.865 119.914 -0.137 0.000 2.594 57 V HA -0.283 3.837 4.120 0.001 0.000 0.253 57 V C 2.238 178.163 176.094 -0.283 0.000 1.069 57 V CA 1.730 63.928 62.300 -0.171 0.000 1.082 57 V CB -1.070 30.687 31.823 -0.110 0.000 0.680 57 V HN 0.708 nan 8.190 nan 0.000 0.469 58 c N 0.823 119.187 118.600 -0.393 0.000 2.460 58 c HA -0.025 4.545 4.570 0.001 0.000 0.291 58 c C 2.404 176.007 174.090 -0.812 0.000 1.493 58 c CA 1.128 56.996 56.329 -0.767 0.000 1.748 58 c CB -1.730 40.407 42.510 -0.622 0.000 1.656 58 c HN 0.741 nan 8.230 nan 0.000 0.576 59 S N -1.758 113.688 115.700 -0.423 0.000 2.730 59 S HA 0.209 4.679 4.470 0.001 0.000 0.244 59 S C 0.414 174.928 174.600 -0.143 0.000 1.022 59 S CA -0.428 57.634 58.200 -0.230 0.000 1.014 59 S CB 0.046 63.187 63.200 -0.099 0.000 0.963 59 S HN 0.697 nan 8.310 nan 0.000 0.540 60 Q N 1.024 120.685 119.800 -0.230 0.000 3.073 60 Q HA 0.435 4.775 4.340 0.001 0.000 0.219 60 Q C -0.588 175.322 176.000 -0.150 0.000 1.167 60 Q CA -0.727 54.800 55.803 -0.460 0.000 0.334 60 Q CB 0.003 28.148 28.738 -0.989 0.000 5.769 60 Q HN 0.062 nan 8.270 nan 0.000 0.319 61 K N 2.558 122.818 120.400 -0.235 0.000 2.292 61 K HA 0.087 4.407 4.320 0.001 0.000 0.290 61 K C -0.744 175.858 176.600 0.003 0.000 1.083 61 K CA 0.156 56.448 56.287 0.008 0.000 0.918 61 K CB -0.387 32.127 32.500 0.022 0.000 1.089 61 K HN 0.385 nan 8.250 nan 0.000 0.473 62 N N 3.734 122.419 118.700 -0.025 0.000 2.452 62 N HA 0.137 4.878 4.740 0.001 0.000 0.266 62 N C -0.493 174.860 175.510 -0.262 0.000 1.175 62 N CA -0.127 52.707 53.050 -0.360 0.000 0.945 62 N CB 0.489 38.846 38.487 -0.216 0.000 1.063 62 N HN 0.328 nan 8.380 nan 0.000 0.472 63 V N 0.425 120.139 119.914 -0.334 0.000 3.167 63 V HA 0.835 4.955 4.120 0.001 0.000 0.310 63 V C -0.284 175.691 176.094 -0.197 0.000 1.207 63 V CA -1.185 60.995 62.300 -0.199 0.000 1.059 63 V CB 0.927 32.660 31.823 -0.149 0.000 1.079 63 V HN 0.658 nan 8.190 nan 0.000 0.446 64 A N 0.085 122.829 122.820 -0.128 0.000 2.340 64 A HA 0.643 4.964 4.320 0.001 0.000 0.268 64 A C 0.343 177.873 177.584 -0.090 0.000 1.100 64 A CA -0.158 51.818 52.037 -0.102 0.000 0.803 64 A CB 0.051 19.010 19.000 -0.068 0.000 1.043 64 A HN 1.168 nan 8.150 nan 0.000 0.488 65 c N 0.666 119.222 118.600 -0.073 0.000 2.480 65 c HA 0.472 5.043 4.570 0.001 0.000 0.358 65 c C 2.253 176.327 174.090 -0.026 0.000 1.309 65 c CA 0.321 56.623 56.329 -0.044 0.000 2.465 65 c CB 0.677 43.171 42.510 -0.027 0.000 2.379 65 c HN 0.997 nan 8.230 nan 0.000 0.642 66 A N 1.874 124.692 122.820 -0.003 0.000 1.972 66 A HA -0.153 4.167 4.320 0.001 0.000 0.219 66 A C 1.769 179.351 177.584 -0.003 0.000 1.169 66 A CA 2.080 54.119 52.037 0.003 0.000 0.635 66 A CB -0.633 18.385 19.000 0.030 0.000 0.810 66 A HN 0.971 nan 8.150 nan 0.000 0.446 67 N N -1.044 117.650 118.700 -0.010 0.000 2.449 67 N HA 0.238 4.978 4.740 0.001 0.000 0.191 67 N C 1.024 176.521 175.510 -0.022 0.000 1.161 67 N CA 1.207 54.245 53.050 -0.020 0.000 0.863 67 N CB -0.364 38.100 38.487 -0.038 0.000 0.980 67 N HN 0.739 nan 8.380 nan 0.000 0.458 68 G N -0.897 107.889 108.800 -0.023 0.000 2.225 68 G HA2 -0.343 3.617 3.960 0.001 0.000 0.254 68 G HA3 -0.343 3.617 3.960 0.001 0.000 0.254 68 G C -0.026 174.856 174.900 -0.030 0.000 0.988 68 G CA 0.318 45.403 45.100 -0.026 0.000 0.625 68 G HN 0.536 nan 8.290 nan 0.000 0.527 69 Q N 0.187 119.968 119.800 -0.032 0.000 2.443 69 Q HA 0.520 4.860 4.340 0.001 0.000 0.232 69 Q C 1.385 177.357 176.000 -0.046 0.000 1.026 69 Q CA 0.958 56.742 55.803 -0.032 0.000 0.924 69 Q CB 0.516 29.237 28.738 -0.027 0.000 1.256 69 Q HN 0.414 nan 8.270 nan 0.000 0.519 70 T N -2.172 112.356 114.554 -0.044 0.000 3.228 70 T HA 0.112 4.463 4.350 0.001 0.000 0.278 70 T C 0.042 174.682 174.700 -0.101 0.000 1.014 70 T CA -0.532 61.522 62.100 -0.078 0.000 0.904 70 T CB -0.195 68.634 68.868 -0.066 0.000 1.110 70 T HN 0.582 nan 8.240 nan 0.000 0.541 71 N N 0.680 119.350 118.700 -0.048 0.000 2.575 71 N HA 0.183 4.923 4.740 0.001 0.000 0.275 71 N C -0.527 174.939 175.510 -0.074 0.000 1.202 71 N CA -0.450 52.615 53.050 0.024 0.000 0.945 71 N CB -0.662 37.915 38.487 0.151 0.000 1.247 71 N HN 0.266 nan 8.380 nan 0.000 0.510 72 c N 0.488 118.900 118.600 -0.313 0.000 2.397 72 c HA 0.599 5.170 4.570 0.001 0.000 0.343 72 c C -0.720 172.942 174.090 -0.713 0.000 1.188 72 c CA -0.427 55.726 56.329 -0.294 0.000 1.992 72 c CB 0.022 42.426 42.510 -0.176 0.000 2.358 72 c HN 0.453 nan 8.230 nan 0.000 0.518 73 Y N 0.801 121.028 120.300 -0.122 0.000 2.457 73 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 73 Y C -0.019 175.789 175.900 -0.154 0.000 0.994 73 Y CA -0.462 57.559 58.100 -0.131 0.000 1.031 73 Y CB 1.191 39.561 38.460 -0.149 0.000 1.246 73 Y HN 0.600 nan 8.280 nan 0.000 0.449 74 Q N 2.058 121.838 119.800 -0.034 0.000 2.271 74 Q HA 0.485 4.825 4.340 0.001 0.000 0.258 74 Q C -0.509 175.461 176.000 -0.051 0.000 0.936 74 Q CA -0.836 54.936 55.803 -0.052 0.000 0.909 74 Q CB 1.230 29.926 28.738 -0.070 0.000 1.253 74 Q HN 0.818 nan 8.270 nan 0.000 0.440 75 S N 3.146 118.853 115.700 0.012 0.000 2.562 75 S HA 0.027 4.497 4.470 0.001 0.000 0.281 75 S C 0.547 175.244 174.600 0.162 0.000 1.333 75 S CA -0.383 57.830 58.200 0.021 0.000 1.052 75 S CB 0.366 63.610 63.200 0.073 0.000 0.884 75 S HN 0.662 nan 8.310 nan 0.000 0.506 76 Y N 2.418 122.807 120.300 0.149 0.000 2.145 76 Y HA -0.022 4.529 4.550 0.001 0.000 0.286 76 Y C 1.984 178.019 175.900 0.224 0.000 1.145 76 Y CA 1.057 59.248 58.100 0.153 0.000 1.148 76 Y CB -0.896 37.618 38.460 0.090 0.000 0.981 76 Y HN 0.927 nan 8.280 nan 0.000 0.507 77 S N -0.995 114.880 115.700 0.292 0.000 2.739 77 S HA 0.490 4.960 4.470 0.001 0.000 0.306 77 S C 0.065 174.522 174.600 -0.239 0.000 1.115 77 S CA -0.382 57.861 58.200 0.072 0.000 0.985 77 S CB 1.621 64.863 63.200 0.070 0.000 1.133 77 S HN 0.249 nan 8.310 nan 0.000 0.541 78 T N -0.137 114.182 114.554 -0.392 0.000 2.899 78 T HA 0.582 4.932 4.350 0.001 0.000 0.295 78 T C -0.023 174.590 174.700 -0.146 0.000 1.033 78 T CA -0.568 61.278 62.100 -0.422 0.000 1.084 78 T CB 0.018 68.687 68.868 -0.331 0.000 0.979 78 T HN 0.682 nan 8.240 nan 0.000 0.532 79 M N 1.509 121.064 119.600 -0.075 0.000 2.644 79 M HA 0.411 4.891 4.480 0.001 0.000 0.304 79 M C 0.119 176.440 176.300 0.036 0.000 1.215 79 M CA -0.967 54.337 55.300 0.007 0.000 0.871 79 M CB 2.579 35.210 32.600 0.052 0.000 1.740 79 M HN 0.743 nan 8.290 nan 0.000 0.464 80 S N 2.335 118.074 115.700 0.066 0.000 2.474 80 S HA 0.618 5.088 4.470 0.001 0.000 0.276 80 S C -0.752 173.960 174.600 0.187 0.000 1.227 80 S CA -0.610 57.643 58.200 0.089 0.000 1.050 80 S CB -0.358 62.883 63.200 0.069 0.000 0.939 80 S HN 0.509 nan 8.310 nan 0.000 0.490 81 I N 1.837 122.507 120.570 0.166 0.000 3.074 81 I HA 0.732 4.902 4.170 0.001 0.000 0.310 81 I C -0.878 175.337 176.117 0.163 0.000 1.153 81 I CA -0.719 60.687 61.300 0.177 0.000 0.993 81 I CB 2.501 40.565 38.000 0.106 0.000 1.237 81 I HN 0.344 nan 8.210 nan 0.000 0.443 82 T N 1.890 116.534 114.554 0.150 0.000 2.890 82 T HA 0.277 4.627 4.350 0.001 0.000 0.295 82 T C -1.160 173.618 174.700 0.130 0.000 0.993 82 T CA -0.328 61.855 62.100 0.138 0.000 0.979 82 T CB 0.755 69.700 68.868 0.127 0.000 0.967 82 T HN 0.726 nan 8.240 nan 0.000 0.441 83 D N 2.240 122.693 120.400 0.089 0.000 2.264 83 D HA 0.284 4.925 4.640 0.001 0.000 0.250 83 D C -0.689 175.675 176.300 0.107 0.000 1.113 83 D CA -0.289 53.747 54.000 0.060 0.000 0.871 83 D CB 0.957 41.790 40.800 0.055 0.000 1.167 83 D HN 0.466 nan 8.370 nan 0.000 0.447 84 c N 4.110 122.761 118.600 0.086 0.000 2.369 84 c HA 0.628 5.198 4.570 0.001 0.000 0.322 84 c C -0.005 174.196 174.090 0.184 0.000 1.258 84 c CA -0.863 55.549 56.329 0.137 0.000 1.487 84 c CB 0.711 43.245 42.510 0.040 0.000 2.165 84 c HN 0.692 nan 8.230 nan 0.000 0.483 85 R N 2.367 123.034 120.500 0.278 0.000 2.538 85 R HA 0.413 4.754 4.340 0.001 0.000 0.292 85 R C -0.572 175.870 176.300 0.235 0.000 1.008 85 R CA -0.246 56.005 56.100 0.253 0.000 0.896 85 R CB 0.969 31.347 30.300 0.130 0.000 1.187 85 R HN 0.845 nan 8.270 nan 0.000 0.440 86 E N 2.490 122.765 120.200 0.125 0.000 2.413 86 E HA 0.022 4.372 4.350 0.001 0.000 0.263 86 E C -0.424 176.100 176.600 -0.127 0.000 1.015 86 E CA 0.114 56.356 56.400 -0.263 0.000 0.916 86 E CB 0.744 30.271 29.700 -0.289 0.000 0.947 86 E HN 0.702 nan 8.360 nan 0.000 0.440 87 T N 0.895 115.351 114.554 -0.163 0.000 2.882 87 T HA 0.256 4.607 4.350 0.001 0.000 0.287 87 T C 1.284 175.942 174.700 -0.071 0.000 1.014 87 T CA -0.360 61.692 62.100 -0.080 0.000 1.049 87 T CB 1.521 70.346 68.868 -0.071 0.000 1.001 87 T HN 0.518 nan 8.240 nan 0.000 0.525 88 G N 0.596 109.374 108.800 -0.038 0.000 2.432 88 G HA2 -0.181 3.780 3.960 0.001 0.000 0.219 88 G HA3 -0.181 3.780 3.960 0.001 0.000 0.219 88 G C 1.683 176.565 174.900 -0.030 0.000 1.135 88 G CA 0.807 45.891 45.100 -0.027 0.000 0.767 88 G HN 0.863 nan 8.290 nan 0.000 0.550 89 S N 0.320 115.999 115.700 -0.035 0.000 2.395 89 S HA 0.049 4.520 4.470 0.001 0.000 0.225 89 S C 1.582 176.156 174.600 -0.044 0.000 1.027 89 S CA 0.597 58.777 58.200 -0.033 0.000 0.965 89 S CB -0.451 62.731 63.200 -0.030 0.000 0.812 89 S HN 0.409 nan 8.310 nan 0.000 0.482 90 S N 2.068 117.725 115.700 -0.072 0.000 2.626 90 S HA 0.109 4.579 4.470 0.001 0.000 0.303 90 S C -0.417 174.151 174.600 -0.052 0.000 1.256 90 S CA -0.042 58.103 58.200 -0.091 0.000 1.069 90 S CB -0.145 62.944 63.200 -0.184 0.000 0.807 90 S HN 0.464 nan 8.310 nan 0.000 0.500 91 K N 3.644 124.026 120.400 -0.030 0.000 2.507 91 K HA 0.198 4.518 4.320 0.001 0.000 0.251 91 K C -1.236 175.383 176.600 0.033 0.000 0.943 91 K CA -0.834 55.462 56.287 0.014 0.000 0.794 91 K CB 1.156 33.663 32.500 0.010 0.000 1.188 91 K HN 0.743 nan 8.250 nan 0.000 0.428 92 Y N 5.607 125.892 120.300 -0.026 0.000 2.811 92 Y HA -0.005 4.545 4.550 0.000 0.000 0.334 92 Y C -1.588 174.307 175.900 -0.009 0.000 1.247 92 Y CA -0.579 57.514 58.100 -0.012 0.000 1.526 92 Y CB 0.770 39.228 38.460 -0.003 0.000 1.284 92 Y HN 0.501 nan 8.280 nan 0.000 0.586 93 P HA 0.131 nan 4.420 nan 0.000 0.266 93 P C -1.195 175.898 177.300 -0.346 0.000 1.381 93 P CA 0.194 62.636 63.100 -1.096 0.000 0.940 93 P CB -0.054 30.988 31.700 -1.097 0.000 1.435 94 N N 0.150 118.733 118.700 -0.195 0.000 3.083 94 N HA 0.162 4.903 4.740 0.001 0.000 0.260 94 N C -0.441 175.036 175.510 -0.054 0.000 1.163 94 N CA -0.349 52.642 53.050 -0.098 0.000 1.060 94 N CB -0.147 38.291 38.487 -0.081 0.000 1.345 94 N HN 0.085 nan 8.380 nan 0.000 0.515 95 c N 1.609 120.203 118.600 -0.010 0.000 2.593 95 c HA 0.722 5.292 4.570 0.001 0.000 0.409 95 c C 0.886 174.937 174.090 -0.066 0.000 1.304 95 c CA -0.643 55.669 56.329 -0.028 0.000 2.007 95 c CB -0.745 41.849 42.510 0.140 0.000 2.614 95 c HN 0.624 nan 8.230 nan 0.000 0.585 96 A N 2.708 125.353 122.820 -0.291 0.000 2.449 96 A HA 0.862 5.183 4.320 0.001 0.000 0.302 96 A C -1.602 175.691 177.584 -0.484 0.000 1.048 96 A CA -0.393 51.525 52.037 -0.198 0.000 0.708 96 A CB 0.890 19.831 19.000 -0.099 0.000 1.274 96 A HN 0.789 nan 8.150 nan 0.000 0.410 97 Y N 0.164 120.484 120.300 0.034 0.000 2.553 97 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 97 Y C 0.079 176.010 175.900 0.051 0.000 1.019 97 Y CA -0.772 57.356 58.100 0.046 0.000 1.032 97 Y CB 2.322 40.819 38.460 0.061 0.000 1.284 97 Y HN 0.726 nan 8.280 nan 0.000 0.466 98 K N 0.865 121.391 120.400 0.211 0.000 2.211 98 K HA 0.530 4.850 4.320 0.001 0.000 0.275 98 K C -1.075 175.628 176.600 0.171 0.000 1.024 98 K CA -0.229 56.145 56.287 0.146 0.000 0.887 98 K CB 1.015 33.573 32.500 0.096 0.000 1.084 98 K HN 0.642 nan 8.250 nan 0.000 0.463 99 T N 3.531 118.174 114.554 0.149 0.000 2.767 99 T HA 0.285 4.636 4.350 0.001 0.000 0.288 99 T C -0.847 173.911 174.700 0.097 0.000 0.963 99 T CA -0.399 61.792 62.100 0.152 0.000 1.019 99 T CB 1.173 70.144 68.868 0.170 0.000 0.923 99 T HN 0.615 nan 8.240 nan 0.000 0.468 100 T N 3.804 118.410 114.554 0.087 0.000 2.930 100 T HA 0.331 4.681 4.350 0.001 0.000 0.313 100 T C -0.460 174.261 174.700 0.036 0.000 1.019 100 T CA -0.702 61.431 62.100 0.054 0.000 1.004 100 T CB 1.473 70.375 68.868 0.057 0.000 0.987 100 T HN 0.454 nan 8.240 nan 0.000 0.456 101 Q N 2.544 122.345 119.800 0.001 0.000 2.259 101 Q HA 0.771 5.111 4.340 0.001 0.000 0.249 101 Q C -0.778 175.218 176.000 -0.007 0.000 0.914 101 Q CA -0.225 55.562 55.803 -0.027 0.000 0.904 101 Q CB 0.965 29.650 28.738 -0.089 0.000 1.213 101 Q HN 0.889 nan 8.270 nan 0.000 0.428 102 A N 3.676 126.499 122.820 0.006 0.000 2.564 102 A HA 0.602 4.922 4.320 0.001 0.000 0.291 102 A C -1.655 175.941 177.584 0.019 0.000 1.102 102 A CA -0.952 51.093 52.037 0.014 0.000 0.660 102 A CB 1.244 20.264 19.000 0.033 0.000 1.283 102 A HN 0.769 nan 8.150 nan 0.000 0.430 103 N N 1.317 120.025 118.700 0.013 0.000 2.518 103 N HA 0.454 5.194 4.740 0.001 0.000 0.254 103 N C -1.150 174.359 175.510 -0.002 0.000 0.979 103 N CA -0.247 52.803 53.050 0.001 0.000 0.930 103 N CB 1.522 39.999 38.487 -0.016 0.000 1.152 103 N HN 0.551 nan 8.380 nan 0.000 0.505 104 K N 0.511 120.914 120.400 0.004 0.000 2.469 104 K HA 0.420 4.740 4.320 0.001 0.000 0.268 104 K C -0.668 175.913 176.600 -0.031 0.000 1.027 104 K CA -0.768 55.531 56.287 0.019 0.000 0.893 104 K CB 2.039 34.595 32.500 0.094 0.000 1.460 104 K HN 0.397 nan 8.250 nan 0.000 0.449 105 H N 0.985 120.086 119.070 0.052 0.000 2.551 105 H HA 0.324 4.880 4.556 -0.000 0.000 0.358 105 H C 0.029 175.372 175.328 0.025 0.000 1.151 105 H CA -0.195 55.877 56.048 0.039 0.000 1.374 105 H CB 1.105 30.881 29.762 0.023 0.000 1.473 105 H HN 0.480 nan 8.280 nan 0.000 0.574 106 I N -0.452 120.184 120.570 0.110 0.000 2.797 106 I HA 0.553 4.723 4.170 0.001 0.000 0.307 106 I C -0.749 175.272 176.117 -0.161 0.000 1.033 106 I CA -1.007 60.270 61.300 -0.038 0.000 1.071 106 I CB 2.043 40.047 38.000 0.007 0.000 1.255 106 I HN 0.331 nan 8.210 nan 0.000 0.445 107 I N 5.283 125.616 120.570 -0.396 0.000 2.478 107 I HA 0.526 4.696 4.170 0.001 0.000 0.287 107 I C -0.562 175.275 176.117 -0.467 0.000 1.042 107 I CA -0.891 60.218 61.300 -0.318 0.000 1.067 107 I CB 1.976 39.833 38.000 -0.238 0.000 1.233 107 I HN 0.579 nan 8.210 nan 0.000 0.431 108 V N 2.390 122.140 119.914 -0.275 0.000 3.040 108 V HA 0.943 5.063 4.120 0.001 0.000 0.312 108 V C -0.238 175.800 176.094 -0.092 0.000 1.115 108 V CA -0.774 61.382 62.300 -0.240 0.000 0.998 108 V CB 1.819 33.503 31.823 -0.231 0.000 1.042 108 V HN 0.753 nan 8.190 nan 0.000 0.433 109 A N 1.330 124.127 122.820 -0.038 0.000 2.301 109 A HA 0.788 5.108 4.320 0.001 0.000 0.312 109 A C -0.125 177.396 177.584 -0.105 0.000 1.182 109 A CA -0.338 51.702 52.037 0.005 0.000 0.826 109 A CB 0.489 19.544 19.000 0.090 0.000 1.134 109 A HN 1.166 nan 8.150 nan 0.000 0.501 110 c N 1.086 119.599 118.600 -0.145 0.000 2.529 110 c HA 0.913 5.484 4.570 0.001 0.000 0.329 110 c C 0.248 174.060 174.090 -0.463 0.000 1.194 110 c CA -0.368 55.656 56.329 -0.508 0.000 1.779 110 c CB 1.140 43.004 42.510 -1.077 0.000 2.322 110 c HN 1.013 nan 8.230 nan 0.000 0.500 111 E N -0.457 119.467 120.200 -0.460 0.000 2.416 111 E HA 0.533 4.883 4.350 0.001 0.000 0.280 111 E C -0.361 176.281 176.600 0.069 0.000 1.055 111 E CA 0.224 56.603 56.400 -0.036 0.000 0.825 111 E CB 2.139 31.834 29.700 -0.007 0.000 1.312 111 E HN 1.374 nan 8.360 nan 0.000 0.452 112 G N 1.630 110.552 108.800 0.204 0.000 2.685 112 G HA2 -0.131 3.829 3.960 0.001 0.000 0.387 112 G HA3 -0.131 3.829 3.960 0.001 0.000 0.387 112 G C -1.110 173.895 174.900 0.174 0.000 1.324 112 G CA -0.211 44.972 45.100 0.138 0.000 0.878 112 G HN 0.568 nan 8.290 nan 0.000 0.527 113 N N 0.930 119.683 118.700 0.089 0.000 2.581 113 N HA 0.601 5.341 4.740 0.001 0.000 0.279 113 N C -1.805 173.729 175.510 0.040 0.000 1.124 113 N CA -0.849 52.239 53.050 0.063 0.000 0.833 113 N CB 1.256 39.762 38.487 0.031 0.000 1.338 113 N HN 0.733 nan 8.380 nan 0.000 0.533 114 P HA 0.171 nan 4.420 nan 0.000 0.274 114 P C -0.921 176.438 177.300 0.097 0.000 1.231 114 P CA -0.197 62.938 63.100 0.059 0.000 0.790 114 P CB 0.428 32.146 31.700 0.031 0.000 0.951 115 Y N 2.429 122.690 120.300 -0.065 0.000 2.680 115 Y HA 0.290 4.840 4.550 0.000 0.000 0.356 115 Y C 0.321 176.148 175.900 -0.122 0.000 1.122 115 Y CA -0.372 57.675 58.100 -0.087 0.000 1.509 115 Y CB -0.576 37.822 38.460 -0.103 0.000 1.245 115 Y HN 0.232 nan 8.280 nan 0.000 0.513 116 V N 3.996 123.763 119.914 -0.245 0.000 3.158 116 V HA 0.772 4.892 4.120 0.001 0.000 0.315 116 V C -2.846 172.987 176.094 -0.434 0.000 1.148 116 V CA -3.359 58.762 62.300 -0.298 0.000 1.042 116 V CB 1.940 33.663 31.823 -0.167 0.000 1.101 116 V HN 0.405 nan 8.190 nan 0.000 0.448 117 P HA 0.334 nan 4.420 nan 0.000 0.276 117 P C 0.376 177.260 177.300 -0.693 0.000 1.235 117 P CA 0.114 62.756 63.100 -0.763 0.000 0.772 117 P CB 1.157 32.069 31.700 -1.313 0.000 0.871 118 V N -0.387 119.317 119.914 -0.350 0.000 3.502 118 V HA 0.381 4.501 4.120 0.001 0.000 0.288 118 V C 0.065 176.330 176.094 0.284 0.000 1.461 118 V CA 0.260 62.549 62.300 -0.018 0.000 1.029 118 V CB -0.896 30.932 31.823 0.009 0.000 0.843 118 V HN 0.588 nan 8.190 nan 0.000 0.438 119 H N -0.344 118.818 119.070 0.152 0.000 3.085 119 H HA 0.559 5.116 4.556 0.001 0.000 0.356 119 H C -2.020 173.497 175.328 0.315 0.000 1.178 119 H CA -0.839 55.391 56.048 0.303 0.000 1.214 119 H CB 1.887 31.729 29.762 0.134 0.000 1.881 119 H HN 0.108 nan 8.280 nan 0.000 0.538 120 F N 4.465 124.119 119.950 -0.494 0.000 2.404 120 F HA 0.218 4.745 4.527 0.000 0.000 0.358 120 F C 0.575 175.961 175.800 -0.691 0.000 1.120 120 F CA -0.148 57.546 58.000 -0.510 0.000 1.144 120 F CB 0.898 39.372 39.000 -0.876 0.000 1.133 120 F HN 0.788 nan 8.300 nan 0.000 0.495 121 D N 3.553 123.600 120.400 -0.588 0.000 2.197 121 D HA 0.341 4.981 4.640 0.001 0.000 0.212 121 D C -0.086 176.129 176.300 -0.142 0.000 0.963 121 D CA 1.336 55.199 54.000 -0.230 0.000 0.864 121 D CB 0.408 41.140 40.800 -0.112 0.000 1.009 121 D HN 0.606 nan 8.370 nan 0.000 0.479 122 A N -1.298 121.318 122.820 -0.340 0.000 2.515 122 A HA 0.558 4.879 4.320 0.001 0.000 0.292 122 A C -1.331 176.198 177.584 -0.092 0.000 1.065 122 A CA -0.232 51.773 52.037 -0.054 0.000 0.641 122 A CB 0.593 19.574 19.000 -0.031 0.000 1.306 122 A HN 0.173 nan 8.150 nan 0.000 0.441 123 S N -0.614 115.158 115.700 0.119 0.000 2.536 123 S HA 0.897 5.368 4.470 0.001 0.000 0.298 123 S C -0.528 174.129 174.600 0.096 0.000 1.083 123 S CA -0.364 57.921 58.200 0.142 0.000 0.995 123 S CB 1.431 64.776 63.200 0.240 0.000 1.058 123 S HN 1.687 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.981 119.914 0.112 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.360 62.300 0.099 0.000 1.235 124 V CB 0.000 31.849 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556