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 2zjq_1_J DATA FIRST_RESID 6 DATA SEQUENCE KRTKFRKQFR GRMTGDAKGG DYVAFGDYGL IAMEPAWIKS NQIEACRIVM DATA SEQUENCE SRHFRRGGKI YIRIFPDKPV TKKPAETRMG KGKGAVEYWV SVVKPGRVMF DATA SEQUENCE EVAGVTEEQA KEAFRLAGHK LPIQTKMVKR EVYDEA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.248 176.600 -0.586 0.000 0.988 6 K CA 0.000 56.087 56.287 -0.333 0.000 0.838 6 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 7 R N 1.483 121.786 120.500 -0.329 0.000 2.357 7 R HA 0.301 4.641 4.340 0.000 0.000 0.296 7 R C -0.063 176.052 176.300 -0.309 0.000 1.052 7 R CA -0.445 55.364 56.100 -0.484 0.000 0.988 7 R CB 1.268 31.296 30.300 -0.453 0.000 1.025 7 R HN 0.366 nan 8.270 nan 0.000 0.469 8 T N 0.584 114.901 114.554 -0.394 0.000 2.795 8 T HA 0.014 4.364 4.350 0.000 0.000 0.314 8 T C 0.914 175.509 174.700 -0.175 0.000 1.069 8 T CA -0.005 62.063 62.100 -0.053 0.000 1.071 8 T CB 0.552 69.353 68.868 -0.112 0.000 0.988 8 T HN 0.738 nan 8.240 nan 0.000 0.543 9 K N 0.696 121.058 120.400 -0.063 0.000 2.243 9 K HA 0.193 4.513 4.320 0.000 0.000 0.201 9 K C -0.123 176.544 176.600 0.112 0.000 1.051 9 K CA 0.375 56.656 56.287 -0.011 0.000 0.970 9 K CB 0.146 32.651 32.500 0.008 0.000 0.755 9 K HN 0.534 nan 8.250 nan 0.000 0.465 10 F N -0.583 119.303 119.950 -0.106 0.000 2.804 10 F HA 0.330 4.857 4.527 0.000 0.000 0.320 10 F C -1.157 174.621 175.800 -0.036 0.000 1.135 10 F CA -1.050 56.913 58.000 -0.063 0.000 0.947 10 F CB 0.805 39.779 39.000 -0.044 0.000 1.260 10 F HN -0.295 nan 8.300 nan 0.000 0.447 11 R N 2.868 123.036 120.500 -0.554 0.000 3.745 11 R HA 0.249 4.589 4.340 0.000 0.000 0.108 11 R C -0.121 175.955 176.300 -0.374 0.000 0.644 11 R CA 0.194 55.962 56.100 -0.554 0.000 0.394 11 R CB 0.416 30.610 30.300 -0.177 0.000 1.236 11 R HN 0.753 nan 8.270 nan 0.000 0.326 12 K N 0.040 120.364 120.400 -0.128 0.000 2.267 12 K HA 0.206 4.526 4.320 0.000 0.000 0.213 12 K C 0.738 177.345 176.600 0.012 0.000 1.060 12 K CA 1.222 57.490 56.287 -0.031 0.000 0.935 12 K CB 0.623 33.123 32.500 -0.000 0.000 1.096 12 K HN 0.408 nan 8.250 nan 0.000 0.468 13 Q N -3.075 116.706 119.800 -0.031 0.000 7.899 13 Q HA -0.026 4.314 4.340 0.000 0.000 0.367 13 Q C -1.006 174.586 176.000 -0.680 0.000 0.941 13 Q CA -0.014 55.603 55.803 -0.310 0.000 0.550 13 Q CB -0.007 28.492 28.738 -0.399 0.000 0.171 13 Q HN 0.153 nan 8.270 nan 0.000 0.905 14 F N -1.172 118.785 119.950 0.012 0.000 3.168 14 F HA 0.697 5.224 4.527 0.000 0.000 0.330 14 F C 0.596 176.375 175.800 -0.034 0.000 1.220 14 F CA -0.575 57.408 58.000 -0.027 0.000 0.960 14 F CB 1.052 40.043 39.000 -0.015 0.000 1.501 14 F HN -0.136 nan 8.300 nan 0.000 0.521 15 R N -1.271 119.352 120.500 0.206 0.000 4.495 15 R HA 0.594 4.935 4.340 0.000 0.000 0.211 15 R C -0.728 175.606 176.300 0.056 0.000 0.884 15 R CA -0.287 55.858 56.100 0.075 0.000 0.622 15 R CB 0.735 31.029 30.300 -0.010 0.000 1.902 15 R HN 0.858 nan 8.270 nan 0.000 0.356 16 G N -0.076 108.746 108.800 0.035 0.000 2.899 16 G HA2 0.519 4.479 3.960 0.000 0.000 0.137 16 G HA3 0.519 4.479 3.960 0.000 0.000 0.137 16 G C -1.778 173.195 174.900 0.121 0.000 1.198 16 G CA -0.359 44.782 45.100 0.068 0.000 1.126 16 G HN 0.575 nan 8.290 nan 0.000 0.589 17 R N -1.622 118.960 120.500 0.137 0.000 2.979 17 R HA 0.635 4.975 4.340 0.000 0.000 0.245 17 R C -1.546 174.852 176.300 0.163 0.000 1.104 17 R CA -0.697 55.547 56.100 0.239 0.000 1.056 17 R CB 0.478 30.989 30.300 0.352 0.000 1.265 17 R HN 0.838 nan 8.270 nan 0.000 0.470 18 M N 1.447 121.146 119.600 0.165 0.000 2.956 18 M HA 0.459 4.939 4.480 0.000 0.000 0.272 18 M C -1.769 174.598 176.300 0.113 0.000 1.132 18 M CA -0.361 55.004 55.300 0.107 0.000 0.805 18 M CB 2.979 35.620 32.600 0.068 0.000 1.639 18 M HN 0.912 nan 8.290 nan 0.000 0.520 19 T N 0.187 114.788 114.554 0.079 0.000 2.802 19 T HA 0.836 5.186 4.350 0.000 0.000 0.311 19 T C -1.242 173.486 174.700 0.046 0.000 1.405 19 T CA -0.199 61.944 62.100 0.072 0.000 1.016 19 T CB 2.225 71.145 68.868 0.087 0.000 1.352 19 T HN 1.036 nan 8.240 nan 0.000 0.498 20 G N 1.263 110.087 108.800 0.041 0.000 2.443 20 G HA2 0.487 4.447 3.960 0.000 0.000 0.303 20 G HA3 0.487 4.447 3.960 0.000 0.000 0.303 20 G C -1.292 173.625 174.900 0.029 0.000 1.613 20 G CA -0.581 44.537 45.100 0.030 0.000 0.879 20 G HN 1.062 nan 8.290 nan 0.000 0.632 21 D N 0.796 121.211 120.400 0.025 0.000 2.631 21 D HA 0.319 4.959 4.640 0.000 0.000 0.225 21 D C 1.106 177.420 176.300 0.025 0.000 1.189 21 D CA 0.564 54.580 54.000 0.025 0.000 0.871 21 D CB 0.622 41.436 40.800 0.023 0.000 1.224 21 D HN 1.122 nan 8.370 nan 0.000 0.510 22 A N 1.414 124.250 122.820 0.026 0.000 2.615 22 A HA 0.065 4.385 4.320 0.000 0.000 0.230 22 A C 1.084 178.682 177.584 0.024 0.000 1.062 22 A CA 0.780 52.832 52.037 0.025 0.000 0.758 22 A CB 0.168 19.187 19.000 0.031 0.000 0.995 22 A HN 0.832 nan 8.150 nan 0.000 0.511 23 K N 0.708 121.121 120.400 0.021 0.000 2.494 23 K HA 0.208 4.528 4.320 0.000 0.000 0.201 23 K C 1.023 177.636 176.600 0.021 0.000 1.338 23 K CA 0.656 56.954 56.287 0.019 0.000 0.935 23 K CB 0.498 33.006 32.500 0.014 0.000 1.514 23 K HN 0.775 nan 8.250 nan 0.000 0.490 24 G N 0.798 109.610 108.800 0.020 0.000 4.644 24 G HA2 0.325 4.285 3.960 0.000 0.000 0.307 24 G HA3 0.325 4.285 3.960 0.000 0.000 0.307 24 G C -0.393 174.525 174.900 0.030 0.000 1.331 24 G CA -0.245 44.870 45.100 0.024 0.000 1.059 24 G HN 0.251 nan 8.290 nan 0.000 0.590 25 G N 0.215 109.038 108.800 0.039 0.000 3.205 25 G HA2 0.360 4.320 3.960 0.000 0.000 0.343 25 G HA3 0.360 4.320 3.960 0.000 0.000 0.343 25 G C 0.155 175.110 174.900 0.092 0.000 1.305 25 G CA -0.280 44.846 45.100 0.043 0.000 1.120 25 G HN 0.171 nan 8.290 nan 0.000 0.472 26 D N 1.113 121.570 120.400 0.095 0.000 1.199 26 D HA -0.134 4.506 4.640 0.000 0.000 0.291 26 D C 0.259 176.728 176.300 0.281 0.000 1.515 26 D CA 1.283 55.363 54.000 0.133 0.000 1.221 26 D CB 0.343 41.204 40.800 0.103 0.000 2.436 26 D HN 0.318 nan 8.370 nan 0.000 0.734 27 Y N -2.169 118.120 120.300 -0.018 0.000 1.834 27 Y HA 0.091 4.641 4.550 0.000 0.000 0.174 27 Y C -0.388 175.497 175.900 -0.026 0.000 1.683 27 Y CA -0.419 57.667 58.100 -0.023 0.000 1.123 27 Y CB 0.015 38.442 38.460 -0.055 0.000 3.986 27 Y HN -0.004 nan 8.280 nan 0.000 0.207 28 V N 2.263 122.261 119.914 0.140 0.000 2.901 28 V HA 0.393 4.513 4.120 0.000 0.000 0.307 28 V C 0.072 176.153 176.094 -0.021 0.000 1.084 28 V CA 1.128 63.433 62.300 0.008 0.000 1.184 28 V CB 0.085 31.848 31.823 -0.101 0.000 0.941 28 V HN 0.889 nan 8.190 nan 0.000 0.493 29 A N 3.367 126.164 122.820 -0.039 0.000 2.609 29 A HA 0.467 4.787 4.320 0.000 0.000 0.305 29 A C -0.316 177.216 177.584 -0.087 0.000 0.888 29 A CA -0.368 51.590 52.037 -0.131 0.000 0.614 29 A CB -0.525 18.417 19.000 -0.096 0.000 1.326 29 A HN 1.189 nan 8.150 nan 0.000 0.417 30 F N -1.589 118.195 119.950 -0.277 0.000 3.030 30 F HA -0.076 4.451 4.527 0.000 0.000 0.302 30 F C 1.291 176.690 175.800 -0.669 0.000 0.749 30 F CA 2.703 60.320 58.000 -0.638 0.000 1.040 30 F CB -1.194 37.149 39.000 -1.095 0.000 1.383 30 F HN 2.248 nan 8.300 nan 0.000 0.368 31 G N -1.490 107.218 108.800 -0.153 0.000 2.325 31 G HA2 0.355 4.315 3.960 0.000 0.000 0.295 31 G HA3 0.355 4.315 3.960 0.000 0.000 0.295 31 G C -0.318 174.549 174.900 -0.056 0.000 1.274 31 G CA -0.012 45.051 45.100 -0.062 0.000 0.857 31 G HN -0.032 nan 8.290 nan 0.000 0.499 32 D N -1.257 119.092 120.400 -0.084 0.000 2.514 32 D HA 0.160 4.800 4.640 0.000 0.000 0.249 32 D C -0.328 175.849 176.300 -0.205 0.000 1.036 32 D CA 0.889 54.756 54.000 -0.223 0.000 0.911 32 D CB 0.872 41.406 40.800 -0.443 0.000 1.145 32 D HN 0.179 nan 8.370 nan 0.000 0.495 33 Y N 0.597 120.931 120.300 0.057 0.000 2.420 33 Y HA 0.571 5.121 4.550 0.000 0.000 0.334 33 Y C 0.879 176.903 175.900 0.207 0.000 1.094 33 Y CA -0.785 57.358 58.100 0.071 0.000 1.126 33 Y CB 2.184 40.618 38.460 -0.043 0.000 1.217 33 Y HN -0.209 nan 8.280 nan 0.000 0.462 34 G N 1.216 110.312 108.800 0.493 0.000 2.690 34 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 34 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 34 G C -2.517 172.703 174.900 0.534 0.000 1.403 34 G CA -0.753 44.651 45.100 0.507 0.000 0.864 34 G HN 0.462 nan 8.290 nan 0.000 0.480 35 L N 0.307 121.579 121.223 0.082 0.000 2.346 35 L HA 0.804 5.144 4.340 0.000 0.000 0.276 35 L C -0.806 175.949 176.870 -0.191 0.000 1.006 35 L CA -1.044 53.666 54.840 -0.217 0.000 0.817 35 L CB 1.563 43.118 42.059 -0.840 0.000 1.272 35 L HN 0.452 nan 8.230 nan 0.000 0.421 36 I N 4.431 124.913 120.570 -0.147 0.000 2.436 36 I HA 0.540 4.710 4.170 0.000 0.000 0.289 36 I C -0.022 176.038 176.117 -0.095 0.000 1.010 36 I CA -0.961 60.247 61.300 -0.152 0.000 1.098 36 I CB 1.962 39.858 38.000 -0.173 0.000 1.266 36 I HN 0.781 nan 8.210 nan 0.000 0.434 37 A N 7.258 130.019 122.820 -0.097 0.000 2.396 37 A HA 0.483 4.803 4.320 0.000 0.000 0.279 37 A C 0.378 177.945 177.584 -0.028 0.000 1.165 37 A CA -0.095 51.907 52.037 -0.058 0.000 0.824 37 A CB -0.077 18.883 19.000 -0.066 0.000 1.100 37 A HN 0.837 nan 8.150 nan 0.000 0.516 38 M N 1.866 121.457 119.600 -0.014 0.000 2.756 38 M HA 0.322 4.802 4.480 0.000 0.000 0.320 38 M C -0.006 176.296 176.300 0.005 0.000 1.245 38 M CA 0.565 55.866 55.300 0.002 0.000 0.972 38 M CB -0.104 32.499 32.600 0.005 0.000 1.327 38 M HN 0.787 nan 8.290 nan 0.000 0.505 39 E N 0.537 120.739 120.200 0.005 0.000 2.478 39 E HA 0.283 4.633 4.350 0.000 0.000 0.293 39 E C -2.797 173.814 176.600 0.018 0.000 1.011 39 E CA -1.774 54.632 56.400 0.009 0.000 0.834 39 E CB 2.313 32.014 29.700 0.002 0.000 1.226 39 E HN -0.118 nan 8.360 nan 0.000 0.419 40 P HA 0.174 nan 4.420 nan 0.000 0.263 40 P C -1.219 176.109 177.300 0.047 0.000 1.195 40 P CA 0.361 63.488 63.100 0.045 0.000 0.762 40 P CB 0.824 32.545 31.700 0.035 0.000 0.799 41 A N 2.711 125.594 122.820 0.106 0.000 2.493 41 A HA 0.681 5.001 4.320 0.000 0.000 0.300 41 A C -2.136 175.659 177.584 0.352 0.000 1.152 41 A CA -0.578 51.532 52.037 0.122 0.000 0.643 41 A CB 0.797 19.840 19.000 0.071 0.000 1.316 41 A HN 0.328 nan 8.150 nan 0.000 0.469 42 W N 0.962 122.247 121.300 -0.024 0.000 2.424 42 W HA 0.576 5.236 4.660 0.000 0.000 0.318 42 W C -0.774 175.714 176.519 -0.052 0.000 1.016 42 W CA -1.245 56.072 57.345 -0.047 0.000 1.268 42 W CB 1.212 30.641 29.460 -0.050 0.000 1.297 42 W HN 0.384 nan 8.180 nan 0.000 0.428 43 I N 3.931 124.579 120.570 0.129 0.000 2.416 43 I HA 0.102 4.272 4.170 0.000 0.000 0.288 43 I C 0.465 176.586 176.117 0.008 0.000 1.051 43 I CA -1.044 60.291 61.300 0.058 0.000 1.375 43 I CB 0.417 38.424 38.000 0.011 0.000 1.407 43 I HN 0.125 nan 8.210 nan 0.000 0.516 44 K N 3.914 124.330 120.400 0.028 0.000 2.322 44 K HA 0.102 4.422 4.320 0.000 0.000 0.283 44 K C 1.381 177.971 176.600 -0.017 0.000 1.042 44 K CA -0.050 56.229 56.287 -0.013 0.000 0.958 44 K CB 0.843 33.398 32.500 0.091 0.000 0.984 44 K HN 0.688 nan 8.250 nan 0.000 0.473 45 S N 2.569 118.233 115.700 -0.060 0.000 2.381 45 S HA -0.336 4.134 4.470 0.000 0.000 0.230 45 S C 1.568 176.161 174.600 -0.011 0.000 1.052 45 S CA 2.000 60.158 58.200 -0.071 0.000 1.068 45 S CB -0.695 62.457 63.200 -0.080 0.000 0.918 45 S HN 0.803 nan 8.310 nan 0.000 0.448 46 N N 1.683 120.403 118.700 0.033 0.000 2.453 46 N HA -0.137 4.603 4.740 0.000 0.000 0.183 46 N C 1.509 177.046 175.510 0.045 0.000 1.041 46 N CA 1.223 54.302 53.050 0.047 0.000 0.900 46 N CB -0.721 37.811 38.487 0.076 0.000 0.961 46 N HN 0.684 nan 8.380 nan 0.000 0.443 47 Q N -0.641 119.190 119.800 0.051 0.000 2.444 47 Q HA 0.244 4.584 4.340 0.000 0.000 0.206 47 Q C 1.174 177.211 176.000 0.062 0.000 0.948 47 Q CA 0.298 56.134 55.803 0.055 0.000 0.946 47 Q CB 0.201 28.979 28.738 0.066 0.000 1.027 47 Q HN 0.550 nan 8.270 nan 0.000 0.513 48 I N -0.317 120.288 120.570 0.057 0.000 2.947 48 I HA -0.101 4.069 4.170 0.000 0.000 0.263 48 I C 2.015 178.165 176.117 0.055 0.000 1.130 48 I CA 0.238 61.598 61.300 0.099 0.000 1.448 48 I CB 0.164 38.212 38.000 0.079 0.000 1.222 48 I HN 0.049 nan 8.210 nan 0.000 0.453 49 E N 1.530 121.746 120.200 0.027 0.000 2.070 49 E HA -0.246 4.104 4.350 0.000 0.000 0.197 49 E C 2.248 178.844 176.600 -0.007 0.000 1.004 49 E CA 1.626 58.032 56.400 0.010 0.000 0.805 49 E CB -0.369 29.336 29.700 0.009 0.000 0.744 49 E HN 0.447 nan 8.360 nan 0.000 0.451 50 A N 0.149 122.969 122.820 0.000 0.000 2.194 50 A HA -0.203 4.117 4.320 0.000 0.000 0.220 50 A C 2.358 179.912 177.584 -0.049 0.000 1.162 50 A CA 1.471 53.501 52.037 -0.013 0.000 0.674 50 A CB -0.532 18.472 19.000 0.006 0.000 0.789 50 A HN 0.331 nan 8.150 nan 0.000 0.470 51 C N -2.674 116.583 119.300 -0.071 0.000 2.393 51 C HA 0.191 4.651 4.460 0.000 0.000 0.332 51 C C 2.586 177.440 174.990 -0.227 0.000 1.423 51 C CA 0.350 59.247 59.018 -0.201 0.000 2.097 51 C CB -0.570 26.993 27.740 -0.295 0.000 2.274 51 C HN 0.704 nan 8.230 nan 0.000 0.570 52 R N 1.820 122.247 120.500 -0.122 0.000 2.103 52 R HA -0.113 4.227 4.340 0.000 0.000 0.234 52 R C 1.887 178.133 176.300 -0.089 0.000 1.132 52 R CA 1.998 58.051 56.100 -0.079 0.000 0.925 52 R CB -0.915 29.388 30.300 0.004 0.000 0.842 52 R HN 0.542 nan 8.270 nan 0.000 0.430 53 I N 0.942 121.477 120.570 -0.058 0.000 2.502 53 I HA -0.268 3.902 4.170 0.000 0.000 0.258 53 I C 2.360 178.435 176.117 -0.070 0.000 1.172 53 I CA 0.831 62.102 61.300 -0.049 0.000 1.430 53 I CB -0.205 37.777 38.000 -0.029 0.000 1.086 53 I HN 0.043 nan 8.210 nan 0.000 0.440 54 V N 0.411 120.264 119.914 -0.101 0.000 2.256 54 V HA -0.244 3.876 4.120 0.000 0.000 0.240 54 V C 2.433 178.427 176.094 -0.167 0.000 1.036 54 V CA 1.710 63.942 62.300 -0.113 0.000 1.008 54 V CB -0.380 31.369 31.823 -0.124 0.000 0.648 54 V HN 0.308 nan 8.190 nan 0.000 0.453 55 M N -0.288 119.162 119.600 -0.250 0.000 2.108 55 M HA -0.247 4.233 4.480 0.000 0.000 0.257 55 M C 2.413 178.435 176.300 -0.463 0.000 1.071 55 M CA 2.074 57.117 55.300 -0.430 0.000 1.093 55 M CB -0.570 31.790 32.600 -0.400 0.000 1.345 55 M HN 0.362 nan 8.290 nan 0.000 0.403 56 S N -0.042 115.525 115.700 -0.222 0.000 2.444 56 S HA -0.194 4.276 4.470 0.000 0.000 0.225 56 S C 1.739 176.303 174.600 -0.059 0.000 1.042 56 S CA 1.313 59.458 58.200 -0.092 0.000 1.132 56 S CB -0.333 62.849 63.200 -0.029 0.000 1.099 56 S HN 0.367 nan 8.310 nan 0.000 0.417 57 R N 0.478 120.955 120.500 -0.039 0.000 2.227 57 R HA -0.241 4.099 4.340 0.000 0.000 0.246 57 R C 2.004 178.314 176.300 0.015 0.000 1.119 57 R CA 2.431 58.528 56.100 -0.005 0.000 0.930 57 R CB -1.775 28.522 30.300 -0.004 0.000 0.912 57 R HN 0.618 nan 8.270 nan 0.000 0.435 58 H N -0.605 118.396 119.070 -0.115 0.000 2.518 58 H HA -0.004 4.552 4.556 0.000 0.000 0.294 58 H C -0.007 175.431 175.328 0.184 0.000 1.083 58 H CA 1.008 57.020 56.048 -0.060 0.000 1.264 58 H CB -0.100 29.547 29.762 -0.191 0.000 1.370 58 H HN 0.115 nan 8.280 nan 0.000 0.560 59 F N -0.245 119.730 119.950 0.043 0.000 2.347 59 F HA 0.204 4.731 4.527 0.000 0.000 0.366 59 F C 1.002 176.797 175.800 -0.009 0.000 1.107 59 F CA -1.254 56.753 58.000 0.012 0.000 1.058 59 F CB 1.203 40.234 39.000 0.051 0.000 1.236 59 F HN -0.144 nan 8.300 nan 0.000 0.456 60 R N 1.670 122.257 120.500 0.145 0.000 2.103 60 R HA -0.051 4.289 4.340 0.000 0.000 0.242 60 R C 0.558 176.909 176.300 0.084 0.000 1.142 60 R CA 1.632 57.777 56.100 0.075 0.000 0.960 60 R CB -0.068 30.249 30.300 0.029 0.000 0.858 60 R HN 0.598 nan 8.270 nan 0.000 0.439 61 R N -4.507 116.043 120.500 0.083 0.000 3.145 61 R HA 0.468 4.808 4.340 0.000 0.000 0.253 61 R C 0.558 176.886 176.300 0.046 0.000 1.289 61 R CA -0.410 55.727 56.100 0.062 0.000 1.030 61 R CB 0.805 31.120 30.300 0.025 0.000 1.387 61 R HN 0.179 nan 8.270 nan 0.000 0.466 62 G N -0.714 108.098 108.800 0.020 0.000 2.454 62 G HA2 -0.302 3.658 3.960 0.000 0.000 0.225 62 G HA3 -0.302 3.658 3.960 0.000 0.000 0.225 62 G C 0.969 175.896 174.900 0.045 0.000 1.138 62 G CA 0.638 45.736 45.100 -0.004 0.000 0.667 62 G HN 1.345 nan 8.290 nan 0.000 0.512 63 G N 0.855 109.719 108.800 0.107 0.000 2.494 63 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 63 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 63 G C 0.864 175.837 174.900 0.120 0.000 1.025 63 G CA 1.621 46.787 45.100 0.110 0.000 0.638 63 G HN 1.994 nan 8.290 nan 0.000 0.544 64 K N 0.913 121.388 120.400 0.125 0.000 3.532 64 K HA 0.152 4.472 4.320 0.000 0.000 0.237 64 K C 0.491 177.324 176.600 0.389 0.000 0.484 64 K CA 0.795 57.223 56.287 0.235 0.000 0.858 64 K CB -1.184 31.428 32.500 0.187 0.000 0.795 64 K HN 0.571 nan 8.250 nan 0.000 0.396 65 I N 0.878 121.608 120.570 0.266 0.000 2.433 65 I HA 0.286 4.456 4.170 0.000 0.000 0.292 65 I C -0.677 175.530 176.117 0.151 0.000 1.001 65 I CA -1.340 60.181 61.300 0.369 0.000 1.119 65 I CB 1.109 39.288 38.000 0.299 0.000 1.289 65 I HN 0.003 nan 8.210 nan 0.000 0.438 66 Y N 5.801 126.233 120.300 0.220 0.000 2.409 66 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 66 Y C 0.027 175.998 175.900 0.119 0.000 0.973 66 Y CA -0.899 57.253 58.100 0.086 0.000 1.064 66 Y CB 1.860 40.298 38.460 -0.035 0.000 1.207 66 Y HN 0.326 nan 8.280 nan 0.000 0.452 67 I N 4.817 125.473 120.570 0.143 0.000 2.557 67 I HA 0.311 4.481 4.170 0.000 0.000 0.277 67 I C 0.130 176.227 176.117 -0.034 0.000 1.106 67 I CA -0.580 60.766 61.300 0.077 0.000 1.180 67 I CB 0.370 38.455 38.000 0.142 0.000 1.392 67 I HN 0.551 nan 8.210 nan 0.000 0.506 68 R N 6.092 126.531 120.500 -0.101 0.000 4.609 68 R HA 0.247 4.587 4.340 0.000 0.000 0.235 68 R C 0.439 176.683 176.300 -0.094 0.000 1.836 68 R CA 0.082 56.121 56.100 -0.101 0.000 1.564 68 R CB -0.385 29.843 30.300 -0.120 0.000 1.382 68 R HN 0.787 nan 8.270 nan 0.000 0.776 69 I N -4.628 115.896 120.570 -0.076 0.000 4.541 69 I HA 0.338 4.508 4.170 0.000 0.000 0.337 69 I C -0.012 176.116 176.117 0.018 0.000 1.338 69 I CA -0.982 60.275 61.300 -0.071 0.000 1.244 69 I CB 0.105 37.994 38.000 -0.186 0.000 1.417 69 I HN -0.040 nan 8.210 nan 0.000 0.501 70 F N 4.875 124.771 119.950 -0.090 0.000 2.321 70 F HA -0.106 4.421 4.527 0.000 0.000 0.355 70 F C -2.119 173.636 175.800 -0.074 0.000 0.888 70 F CA 0.056 58.010 58.000 -0.076 0.000 1.127 70 F CB 0.202 39.155 39.000 -0.078 0.000 0.867 70 F HN 0.037 nan 8.300 nan 0.000 0.589 71 P HA 0.093 nan 4.420 nan 0.000 0.268 71 P C -1.242 175.983 177.300 -0.125 0.000 1.541 71 P CA 0.107 62.984 63.100 -0.372 0.000 1.093 71 P CB 0.384 31.828 31.700 -0.428 0.000 1.551 72 D N 3.635 124.073 120.400 0.063 0.000 2.767 72 D HA 0.176 4.816 4.640 0.000 0.000 0.241 72 D C 0.042 176.382 176.300 0.067 0.000 1.187 72 D CA 0.420 54.495 54.000 0.125 0.000 0.999 72 D CB 0.054 40.913 40.800 0.098 0.000 1.042 72 D HN 0.211 nan 8.370 nan 0.000 0.510 73 K N 1.512 122.015 120.400 0.172 0.000 2.592 73 K HA 0.211 4.531 4.320 0.000 0.000 0.259 73 K C -3.229 173.297 176.600 -0.123 0.000 0.937 73 K CA -1.110 55.179 56.287 0.003 0.000 0.874 73 K CB 2.772 35.106 32.500 -0.276 0.000 1.339 73 K HN -0.119 nan 8.250 nan 0.000 0.425 74 P HA 0.253 nan 4.420 nan 0.000 0.304 74 P C -0.766 176.288 177.300 -0.410 0.000 1.385 74 P CA -0.602 62.022 63.100 -0.795 0.000 0.896 74 P CB 1.550 32.837 31.700 -0.689 0.000 0.958 75 V N 3.320 123.045 119.914 -0.315 0.000 2.834 75 V HA 0.633 4.753 4.120 0.000 0.000 0.313 75 V C 1.160 177.321 176.094 0.110 0.000 1.060 75 V CA -0.318 62.010 62.300 0.047 0.000 0.989 75 V CB 1.472 33.510 31.823 0.358 0.000 1.041 75 V HN 0.697 nan 8.190 nan 0.000 0.459 76 T N 0.192 114.842 114.554 0.160 0.000 2.841 76 T HA 0.865 5.215 4.350 0.000 0.000 0.276 76 T C -0.558 174.173 174.700 0.052 0.000 1.003 76 T CA -0.784 61.379 62.100 0.104 0.000 0.995 76 T CB 2.327 71.286 68.868 0.152 0.000 1.260 76 T HN 0.594 nan 8.240 nan 0.000 0.581 77 K N -0.583 119.830 120.400 0.022 0.000 2.430 77 K HA 0.480 4.800 4.320 0.000 0.000 0.268 77 K C -1.546 175.050 176.600 -0.006 0.000 1.043 77 K CA -0.969 55.308 56.287 -0.015 0.000 0.899 77 K CB 1.765 34.228 32.500 -0.063 0.000 1.472 77 K HN 0.741 nan 8.250 nan 0.000 0.451 78 K N 2.064 122.452 120.400 -0.020 0.000 2.284 78 K HA 0.330 4.650 4.320 0.000 0.000 0.287 78 K C -2.053 174.538 176.600 -0.014 0.000 1.081 78 K CA -1.535 54.743 56.287 -0.015 0.000 0.910 78 K CB 0.607 33.094 32.500 -0.022 0.000 1.088 78 K HN 0.185 nan 8.250 nan 0.000 0.478 79 P HA 0.131 nan 4.420 nan 0.000 0.237 79 P C -0.516 176.781 177.300 -0.005 0.000 1.723 79 P CA 0.324 63.423 63.100 -0.002 0.000 0.882 79 P CB 0.392 32.095 31.700 0.006 0.000 1.810 80 A N 0.267 123.081 122.820 -0.010 0.000 2.422 80 A HA -0.183 4.137 4.320 0.000 0.000 0.209 80 A C 1.303 178.880 177.584 -0.011 0.000 0.647 80 A CA 1.160 53.191 52.037 -0.010 0.000 1.510 80 A CB -1.388 17.608 19.000 -0.007 0.000 1.250 80 A HN 0.372 nan 8.150 nan 0.000 0.680 81 E N -3.105 117.089 120.200 -0.010 0.000 1.813 81 E HA -0.108 4.242 4.350 0.000 0.000 0.256 81 E C 1.356 177.951 176.600 -0.009 0.000 1.062 81 E CA 2.346 58.740 56.400 -0.010 0.000 1.754 81 E CB -1.945 27.750 29.700 -0.010 0.000 3.730 81 E HN 1.792 nan 8.360 nan 0.000 0.961 82 T N 1.488 116.037 114.554 -0.007 0.000 1.696 82 T HA -0.327 4.023 4.350 0.000 0.000 0.108 82 T C 1.498 176.193 174.700 -0.008 0.000 1.968 82 T CA 3.709 65.805 62.100 -0.007 0.000 0.888 82 T CB -0.524 68.341 68.868 -0.005 0.000 0.829 82 T HN 0.750 nan 8.240 nan 0.000 0.382 83 R N -1.029 119.466 120.500 -0.008 0.000 1.617 83 R HA 0.046 4.386 4.340 0.000 0.000 0.362 83 R C -0.437 175.857 176.300 -0.010 0.000 0.202 83 R CA 0.857 56.951 56.100 -0.010 0.000 1.436 83 R CB -1.710 28.584 30.300 -0.010 0.000 1.815 83 R HN 0.678 nan 8.270 nan 0.000 0.203 84 M N 1.248 120.843 119.600 -0.008 0.000 2.923 84 M HA 0.587 5.067 4.480 0.000 0.000 0.311 84 M C 0.215 176.510 176.300 -0.007 0.000 1.376 84 M CA 0.607 55.902 55.300 -0.008 0.000 1.468 84 M CB 1.424 34.021 32.600 -0.006 0.000 1.151 84 M HN 0.427 nan 8.290 nan 0.000 0.517 85 G N 1.503 110.297 108.800 -0.011 0.000 2.328 85 G HA2 0.279 4.239 3.960 0.000 0.000 0.295 85 G HA3 0.279 4.239 3.960 0.000 0.000 0.295 85 G C -1.453 173.435 174.900 -0.019 0.000 1.413 85 G CA -1.030 44.064 45.100 -0.011 0.000 0.817 85 G HN 0.523 nan 8.290 nan 0.000 0.546 86 K N -0.534 119.851 120.400 -0.025 0.000 2.762 86 K HA 0.745 5.065 4.320 0.000 0.000 0.292 86 K C 1.016 177.578 176.600 -0.063 0.000 1.008 86 K CA -0.216 56.043 56.287 -0.047 0.000 1.142 86 K CB -0.157 32.310 32.500 -0.055 0.000 1.490 86 K HN 1.079 nan 8.250 nan 0.000 0.581 87 G N 0.520 109.247 108.800 -0.121 0.000 2.460 87 G HA2 0.039 3.999 3.960 0.000 0.000 0.230 87 G HA3 0.039 3.999 3.960 0.000 0.000 0.230 87 G C -0.804 174.053 174.900 -0.071 0.000 1.248 87 G CA 0.021 45.013 45.100 -0.181 0.000 0.863 87 G HN 0.457 nan 8.290 nan 0.000 0.549 88 K N 0.158 120.558 120.400 -0.000 0.000 2.522 88 K HA 0.609 4.929 4.320 0.000 0.000 0.275 88 K C 0.374 177.066 176.600 0.153 0.000 1.006 88 K CA -0.605 55.729 56.287 0.079 0.000 0.890 88 K CB 1.744 34.265 32.500 0.035 0.000 1.475 88 K HN 1.158 nan 8.250 nan 0.000 0.441 89 G N 0.653 109.521 108.800 0.113 0.000 2.395 89 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 89 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 89 G C 0.720 175.655 174.900 0.058 0.000 0.953 89 G CA 0.554 45.698 45.100 0.072 0.000 1.207 89 G HN 0.715 nan 8.290 nan 0.000 0.503 90 A N -0.648 122.197 122.820 0.042 0.000 2.070 90 A HA 0.215 4.535 4.320 0.000 0.000 0.220 90 A C 2.065 179.451 177.584 -0.330 0.000 1.159 90 A CA 1.923 53.816 52.037 -0.239 0.000 0.656 90 A CB 0.181 18.896 19.000 -0.475 0.000 0.800 90 A HN 1.222 nan 8.150 nan 0.000 0.453 91 V N 0.088 119.905 119.914 -0.162 0.000 3.099 91 V HA 0.063 4.183 4.120 0.000 0.000 0.356 91 V C 1.584 177.630 176.094 -0.081 0.000 1.364 91 V CA 0.714 62.931 62.300 -0.140 0.000 1.229 91 V CB -0.053 31.777 31.823 0.012 0.000 1.227 91 V HN 0.608 nan 8.190 nan 0.000 0.493 92 E N 2.122 122.271 120.200 -0.085 0.000 2.001 92 E HA -0.084 4.266 4.350 0.000 0.000 0.195 92 E C 0.510 177.162 176.600 0.086 0.000 1.002 92 E CA 1.761 58.133 56.400 -0.046 0.000 0.819 92 E CB 0.054 29.697 29.700 -0.096 0.000 0.769 92 E HN 0.730 nan 8.360 nan 0.000 0.454 93 Y N -4.902 115.281 120.300 -0.195 0.000 2.702 93 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 93 Y C -1.228 174.528 175.900 -0.240 0.000 1.203 93 Y CA -1.862 56.171 58.100 -0.111 0.000 1.072 93 Y CB 0.318 38.777 38.460 -0.002 0.000 1.327 93 Y HN -0.082 nan 8.280 nan 0.000 0.456 94 W N 2.819 124.034 121.300 -0.142 0.000 2.469 94 W HA 0.637 5.297 4.660 0.000 0.000 0.320 94 W C -1.067 175.188 176.519 -0.439 0.000 1.086 94 W CA -0.741 56.435 57.345 -0.280 0.000 1.211 94 W CB 2.162 31.498 29.460 -0.206 0.000 1.298 94 W HN 0.401 nan 8.180 nan 0.000 0.525 95 V N 2.065 121.809 119.914 -0.284 0.000 2.960 95 V HA 0.347 4.467 4.120 0.000 0.000 0.315 95 V C 0.061 176.003 176.094 -0.253 0.000 1.087 95 V CA -0.795 61.304 62.300 -0.336 0.000 0.982 95 V CB 1.929 33.452 31.823 -0.500 0.000 1.039 95 V HN 0.497 nan 8.190 nan 0.000 0.437 96 S N 2.180 117.755 115.700 -0.209 0.000 2.062 96 S HA 0.217 4.687 4.470 0.000 0.000 0.163 96 S C -0.245 174.274 174.600 -0.134 0.000 1.612 96 S CA -0.451 57.653 58.200 -0.161 0.000 1.251 96 S CB 0.195 63.318 63.200 -0.129 0.000 1.174 96 S HN 1.333 nan 8.310 nan 0.000 0.428 97 V N 1.910 121.688 119.914 -0.227 0.000 2.798 97 V HA 0.152 4.272 4.120 0.000 0.000 0.295 97 V C -0.120 175.961 176.094 -0.022 0.000 1.066 97 V CA 0.294 62.522 62.300 -0.121 0.000 1.244 97 V CB -0.552 31.154 31.823 -0.195 0.000 0.829 97 V HN 0.410 nan 8.190 nan 0.000 0.464 98 V N 5.629 125.564 119.914 0.036 0.000 2.409 98 V HA 0.574 4.694 4.120 0.000 0.000 0.291 98 V C 0.253 176.364 176.094 0.028 0.000 1.020 98 V CA -0.701 61.603 62.300 0.007 0.000 0.848 98 V CB 1.716 33.525 31.823 -0.024 0.000 0.990 98 V HN 1.070 nan 8.190 nan 0.000 0.430 99 K N 6.594 127.004 120.400 0.017 0.000 2.095 99 K HA 0.622 4.942 4.320 0.000 0.000 0.252 99 K C -2.661 173.947 176.600 0.014 0.000 0.977 99 K CA -2.298 54.004 56.287 0.025 0.000 0.900 99 K CB 1.265 33.782 32.500 0.027 0.000 1.060 99 K HN 0.253 nan 8.250 nan 0.000 0.449 100 P HA -0.012 nan 4.420 nan 0.000 0.267 100 P C 0.223 177.540 177.300 0.028 0.000 1.195 100 P CA 1.291 64.402 63.100 0.019 0.000 0.773 100 P CB 0.413 32.127 31.700 0.024 0.000 0.837 101 G N 0.356 109.177 108.800 0.035 0.000 2.328 101 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 101 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 101 G C 0.622 175.547 174.900 0.042 0.000 1.014 101 G CA 0.604 45.749 45.100 0.074 0.000 0.620 101 G HN 0.744 nan 8.290 nan 0.000 0.530 102 R N 0.338 120.839 120.500 0.002 0.000 2.924 102 R HA 0.408 4.748 4.340 0.000 0.000 0.272 102 R C -0.023 176.216 176.300 -0.102 0.000 1.012 102 R CA 0.814 56.894 56.100 -0.034 0.000 1.171 102 R CB 0.284 30.555 30.300 -0.048 0.000 1.086 102 R HN 0.476 nan 8.270 nan 0.000 0.489 103 V N 5.146 124.983 119.914 -0.128 0.000 2.409 103 V HA 0.206 4.326 4.120 0.000 0.000 0.290 103 V C 0.479 176.403 176.094 -0.283 0.000 1.017 103 V CA -0.435 61.747 62.300 -0.197 0.000 0.841 103 V CB 1.524 33.256 31.823 -0.151 0.000 1.003 103 V HN 0.875 nan 8.190 nan 0.000 0.426 104 M N 3.326 122.630 119.600 -0.493 0.000 2.545 104 M HA 0.355 4.835 4.480 0.000 0.000 0.264 104 M C -0.365 175.200 176.300 -1.225 0.000 1.155 104 M CA 1.455 56.196 55.300 -0.932 0.000 1.162 104 M CB 0.416 32.206 32.600 -1.351 0.000 1.330 104 M HN 0.483 nan 8.290 nan 0.000 0.479 105 F N 1.078 120.914 119.950 -0.189 0.000 2.620 105 F HA 0.525 5.052 4.527 0.000 0.000 0.320 105 F C -0.565 175.231 175.800 -0.007 0.000 1.069 105 F CA -1.347 56.544 58.000 -0.182 0.000 0.953 105 F CB 1.480 40.137 39.000 -0.573 0.000 1.322 105 F HN -0.039 nan 8.300 nan 0.000 0.479 106 E N 0.161 120.702 120.200 0.569 0.000 3.140 106 E HA 0.342 4.692 4.350 0.000 0.000 0.381 106 E C -1.383 175.580 176.600 0.605 0.000 0.989 106 E CA -0.653 56.114 56.400 0.613 0.000 0.728 106 E CB -0.479 29.386 29.700 0.275 0.000 1.403 106 E HN 0.471 nan 8.360 nan 0.000 0.435 107 V N -0.029 120.249 119.914 0.608 0.000 3.709 107 V HA 1.010 5.130 4.120 0.000 0.000 0.276 107 V C 0.391 176.669 176.094 0.306 0.000 0.967 107 V CA -0.237 62.342 62.300 0.464 0.000 0.944 107 V CB 1.071 33.120 31.823 0.377 0.000 1.243 107 V HN 1.337 nan 8.190 nan 0.000 0.413 108 A N -1.633 121.316 122.820 0.216 0.000 2.547 108 A HA 0.720 5.040 4.320 0.000 0.000 0.298 108 A C 0.304 177.902 177.584 0.023 0.000 1.062 108 A CA 0.332 52.431 52.037 0.103 0.000 0.748 108 A CB 0.648 19.731 19.000 0.138 0.000 1.288 108 A HN 2.598 nan 8.150 nan 0.000 0.396 109 G N 0.281 109.065 108.800 -0.027 0.000 2.475 109 G HA2 -0.006 3.954 3.960 0.000 0.000 0.209 109 G HA3 -0.006 3.954 3.960 0.000 0.000 0.209 109 G C 0.802 175.665 174.900 -0.061 0.000 1.127 109 G CA 0.395 45.467 45.100 -0.047 0.000 0.681 109 G HN 2.322 nan 8.290 nan 0.000 0.517 110 V N 1.508 121.358 119.914 -0.106 0.000 2.924 110 V HA 0.653 4.773 4.120 0.000 0.000 0.305 110 V C 1.139 177.257 176.094 0.039 0.000 1.073 110 V CA 0.285 62.515 62.300 -0.117 0.000 1.098 110 V CB 0.805 32.426 31.823 -0.337 0.000 1.000 110 V HN 1.526 nan 8.190 nan 0.000 0.484 111 T N -0.340 114.235 114.554 0.036 0.000 2.940 111 T HA 0.139 4.489 4.350 0.000 0.000 0.309 111 T C 0.872 175.629 174.700 0.096 0.000 1.056 111 T CA 0.675 62.830 62.100 0.093 0.000 1.137 111 T CB 0.893 69.790 68.868 0.049 0.000 0.976 111 T HN 1.066 nan 8.240 nan 0.000 0.547 112 E N 1.740 122.027 120.200 0.145 0.000 2.154 112 E HA -0.343 4.007 4.350 0.000 0.000 0.240 112 E C 1.812 178.265 176.600 -0.245 0.000 1.059 112 E CA 2.621 58.915 56.400 -0.177 0.000 0.954 112 E CB -0.760 28.917 29.700 -0.038 0.000 0.842 112 E HN 0.970 nan 8.360 nan 0.000 0.508 113 E N -0.006 120.131 120.200 -0.105 0.000 2.097 113 E HA -0.226 4.125 4.350 0.000 0.000 0.196 113 E C 1.908 178.495 176.600 -0.021 0.000 1.000 113 E CA 1.912 58.270 56.400 -0.069 0.000 0.804 113 E CB -0.499 29.192 29.700 -0.015 0.000 0.740 113 E HN 0.364 nan 8.360 nan 0.000 0.454 114 Q N -0.820 119.000 119.800 0.033 0.000 2.576 114 Q HA -0.030 4.310 4.340 0.000 0.000 0.218 114 Q C 1.035 177.143 176.000 0.181 0.000 0.983 114 Q CA 1.132 57.019 55.803 0.139 0.000 0.920 114 Q CB 0.121 28.913 28.738 0.090 0.000 0.973 114 Q HN 0.463 nan 8.270 nan 0.000 0.528 115 A N -0.718 122.088 122.820 -0.023 0.000 2.242 115 A HA 0.090 4.410 4.320 0.000 0.000 0.205 115 A C 0.947 178.309 177.584 -0.370 0.000 1.353 115 A CA -0.137 51.798 52.037 -0.170 0.000 1.005 115 A CB 0.568 19.385 19.000 -0.304 0.000 1.127 115 A HN -0.088 nan 8.150 nan 0.000 0.498 116 K N 0.830 121.064 120.400 -0.275 0.000 3.006 116 K HA 0.270 4.590 4.320 0.000 0.000 0.262 116 K C 0.074 176.598 176.600 -0.126 0.000 1.289 116 K CA 0.414 56.579 56.287 -0.203 0.000 1.245 116 K CB 0.570 32.970 32.500 -0.166 0.000 1.614 116 K HN 0.543 nan 8.250 nan 0.000 0.322 117 E N -1.020 119.084 120.200 -0.160 0.000 1.964 117 E HA 0.107 4.457 4.350 0.000 0.000 0.242 117 E C 1.164 177.586 176.600 -0.295 0.000 1.079 117 E CA 0.769 57.040 56.400 -0.216 0.000 1.600 117 E CB -0.644 28.884 29.700 -0.287 0.000 3.831 117 E HN 0.088 nan 8.360 nan 0.000 0.963 118 A N 0.709 123.327 122.820 -0.336 0.000 2.076 118 A HA -0.033 4.287 4.320 0.000 0.000 0.220 118 A C 1.942 179.537 177.584 0.018 0.000 1.160 118 A CA 1.427 53.283 52.037 -0.303 0.000 0.653 118 A CB -0.765 18.055 19.000 -0.300 0.000 0.801 118 A HN 0.356 nan 8.150 nan 0.000 0.455 119 F N -1.815 118.028 119.950 -0.179 0.000 2.222 119 F HA 0.028 4.555 4.527 0.000 0.000 0.285 119 F C 2.562 178.284 175.800 -0.130 0.000 1.068 119 F CA 0.383 58.296 58.000 -0.145 0.000 1.265 119 F CB -0.226 38.737 39.000 -0.061 0.000 1.087 119 F HN 0.103 nan 8.300 nan 0.000 0.511 120 R N 1.234 121.801 120.500 0.111 0.000 2.168 120 R HA -0.256 4.084 4.340 0.000 0.000 0.242 120 R C 2.107 178.457 176.300 0.084 0.000 1.123 120 R CA 2.087 58.218 56.100 0.052 0.000 0.928 120 R CB -0.904 29.418 30.300 0.036 0.000 0.873 120 R HN 0.272 nan 8.270 nan 0.000 0.434 121 L N -0.328 120.924 121.223 0.048 0.000 1.934 121 L HA -0.284 4.056 4.340 0.000 0.000 0.227 121 L C 2.703 179.591 176.870 0.031 0.000 1.084 121 L CA 1.748 56.623 54.840 0.059 0.000 0.790 121 L CB -1.166 40.850 42.059 -0.071 0.000 0.896 121 L HN 0.429 nan 8.230 nan 0.000 0.437 122 A N 0.512 123.282 122.820 -0.083 0.000 1.944 122 A HA -0.309 4.011 4.320 0.000 0.000 0.222 122 A C 2.355 179.877 177.584 -0.103 0.000 1.237 122 A CA 2.600 54.533 52.037 -0.172 0.000 0.668 122 A CB -1.709 17.051 19.000 -0.400 0.000 0.830 122 A HN 0.620 nan 8.150 nan 0.000 0.471 123 G N -1.450 107.299 108.800 -0.085 0.000 2.513 123 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 123 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 123 G C 1.270 176.121 174.900 -0.082 0.000 1.160 123 G CA 1.428 46.474 45.100 -0.091 0.000 0.767 123 G HN 0.784 nan 8.290 nan 0.000 0.571 124 H N 0.892 119.940 119.070 -0.037 0.000 2.539 124 H HA -0.040 4.516 4.556 0.000 0.000 0.292 124 H C 1.855 177.170 175.328 -0.023 0.000 1.069 124 H CA 1.453 57.484 56.048 -0.027 0.000 1.244 124 H CB 0.346 30.089 29.762 -0.031 0.000 1.365 124 H HN 0.398 nan 8.280 nan 0.000 0.575 125 K N 0.016 120.454 120.400 0.064 0.000 2.387 125 K HA 0.170 4.490 4.320 0.000 0.000 0.203 125 K C -0.243 176.378 176.600 0.035 0.000 1.030 125 K CA 0.040 56.352 56.287 0.042 0.000 1.099 125 K CB 0.652 33.164 32.500 0.020 0.000 0.863 125 K HN 0.197 nan 8.250 nan 0.000 0.529 126 L N 1.647 122.886 121.223 0.026 0.000 2.360 126 L HA 0.310 4.650 4.340 0.000 0.000 0.271 126 L C -1.470 175.413 176.870 0.023 0.000 1.057 126 L CA -2.024 52.838 54.840 0.035 0.000 0.803 126 L CB 1.300 43.385 42.059 0.044 0.000 1.207 126 L HN -0.209 nan 8.230 nan 0.000 0.445 127 P HA 0.023 nan 4.420 nan 0.000 0.231 127 P C -0.402 176.902 177.300 0.005 0.000 1.168 127 P CA 0.521 63.633 63.100 0.019 0.000 0.779 127 P CB 0.141 31.858 31.700 0.028 0.000 0.844 128 I N -4.448 116.125 120.570 0.005 0.000 3.100 128 I HA 0.413 4.583 4.170 0.000 0.000 0.312 128 I C -0.365 175.741 176.117 -0.017 0.000 1.063 128 I CA -1.693 59.605 61.300 -0.004 0.000 1.031 128 I CB 0.345 38.346 38.000 0.002 0.000 1.243 128 I HN -0.326 nan 8.210 nan 0.000 0.483 129 Q N 1.426 121.215 119.800 -0.019 0.000 2.303 129 Q HA 0.526 4.866 4.340 0.000 0.000 0.257 129 Q C -0.274 175.712 176.000 -0.024 0.000 0.941 129 Q CA -0.561 55.226 55.803 -0.027 0.000 0.931 129 Q CB 1.419 30.144 28.738 -0.021 0.000 1.215 129 Q HN 0.918 nan 8.270 nan 0.000 0.437 130 T N -0.563 113.973 114.554 -0.031 0.000 2.735 130 T HA 0.776 5.126 4.350 0.000 0.000 0.262 130 T C -0.734 173.956 174.700 -0.015 0.000 0.955 130 T CA -0.839 61.245 62.100 -0.028 0.000 1.022 130 T CB 1.570 70.415 68.868 -0.038 0.000 1.455 130 T HN 0.643 nan 8.240 nan 0.000 0.583 131 K N -0.698 119.698 120.400 -0.007 0.000 2.639 131 K HA 0.479 4.799 4.320 0.000 0.000 0.279 131 K C -1.440 175.188 176.600 0.048 0.000 0.976 131 K CA -0.912 55.389 56.287 0.023 0.000 0.861 131 K CB 1.671 34.186 32.500 0.025 0.000 1.436 131 K HN 0.693 nan 8.250 nan 0.000 0.400 132 M N 2.368 122.030 119.600 0.105 0.000 2.342 132 M HA 0.426 4.906 4.480 0.000 0.000 0.332 132 M C -0.773 175.601 176.300 0.123 0.000 1.166 132 M CA -0.613 54.798 55.300 0.185 0.000 1.086 132 M CB 1.588 34.332 32.600 0.239 0.000 1.541 132 M HN 0.599 nan 8.290 nan 0.000 0.462 133 V N 1.668 121.671 119.914 0.148 0.000 3.007 133 V HA 0.623 4.743 4.120 0.000 0.000 0.311 133 V C -0.332 175.898 176.094 0.227 0.000 1.120 133 V CA -0.724 61.652 62.300 0.127 0.000 0.980 133 V CB 1.780 33.563 31.823 -0.067 0.000 1.033 133 V HN 1.023 nan 8.190 nan 0.000 0.429 134 K N 2.240 122.779 120.400 0.233 0.000 2.324 134 K HA 0.541 4.861 4.320 0.000 0.000 0.222 134 K C 0.656 177.321 176.600 0.108 0.000 1.107 134 K CA -0.364 56.060 56.287 0.228 0.000 0.873 134 K CB 0.710 33.368 32.500 0.262 0.000 1.270 134 K HN 0.694 nan 8.250 nan 0.000 0.456 135 R N -0.544 120.017 120.500 0.101 0.000 3.589 135 R HA 0.094 4.434 4.340 0.000 0.000 0.210 135 R C -0.676 175.599 176.300 -0.041 0.000 1.086 135 R CA -0.453 55.659 56.100 0.020 0.000 0.806 135 R CB 0.340 30.678 30.300 0.063 0.000 1.400 135 R HN 0.178 nan 8.270 nan 0.000 0.412 136 E N -0.169 120.001 120.200 -0.050 0.000 3.673 136 E HA -0.137 4.213 4.350 0.000 0.000 0.309 136 E C -1.313 175.016 176.600 -0.452 0.000 0.819 136 E CA 0.751 57.183 56.400 0.054 0.000 1.111 136 E CB -1.105 28.651 29.700 0.094 0.000 1.561 136 E HN 0.241 nan 8.360 nan 0.000 0.450 137 V N 1.875 121.250 119.914 -0.898 0.000 2.387 137 V HA 0.232 4.352 4.120 0.000 0.000 0.260 137 V C -0.171 175.216 176.094 -1.177 0.000 1.054 137 V CA 0.483 62.357 62.300 -0.710 0.000 0.967 137 V CB -0.154 31.486 31.823 -0.305 0.000 1.036 137 V HN 0.232 nan 8.190 nan 0.000 0.481 138 Y N 2.319 122.605 120.300 -0.023 0.000 2.640 138 Y HA 0.334 4.884 4.550 0.000 0.000 0.295 138 Y C 0.328 176.212 175.900 -0.027 0.000 1.023 138 Y CA -1.041 57.045 58.100 -0.023 0.000 1.163 138 Y CB 0.158 38.604 38.460 -0.023 0.000 1.145 138 Y HN 0.506 nan 8.280 nan 0.000 0.609 139 D N 1.019 121.444 120.400 0.042 0.000 2.230 139 D HA 0.011 4.651 4.640 0.000 0.000 0.274 139 D C 0.586 176.907 176.300 0.035 0.000 1.222 139 D CA 0.481 54.497 54.000 0.025 0.000 0.943 139 D CB 0.005 40.801 40.800 -0.008 0.000 0.920 139 D HN 0.566 nan 8.370 nan 0.000 0.300 140 E N 0.149 120.360 120.200 0.019 0.000 2.242 140 E HA 0.650 5.000 4.350 0.000 0.000 0.275 140 E C -0.907 175.700 176.600 0.012 0.000 1.002 140 E CA -0.935 55.474 56.400 0.015 0.000 0.841 140 E CB 2.138 31.843 29.700 0.008 0.000 1.109 140 E HN 0.237 nan 8.360 nan 0.000 0.394 141 A N 0.000 122.824 122.820 0.007 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 141 A CB 0.000 19.005 19.000 0.008 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486