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 2d7v_1_B DATA FIRST_RESID 9 DATA SEQUENCE SEHSAIVTWK RKDSEAFTDN QYSRAHTWEF DGGSKILASA SPHVVPVPLS DATA SEQUENCE VEANVDPEEA FVAALSSCHX LVFLSIAAKQ RYLVESYTDN AVGILGKNSK DATA SEQUENCE GKTSVTKVVL RPQVVFSGTS KPTLQQLEKX HHLAHENCFI ANSVETEVVT DATA SEQUENCE EII 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.586 174.600 -0.023 0.000 1.055 9 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 9 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 10 E N 0.416 120.509 120.200 -0.178 0.000 2.210 10 E HA 0.503 4.852 4.350 -0.002 0.000 0.266 10 E C -1.601 174.810 176.600 -0.316 0.000 0.883 10 E CA -0.618 55.716 56.400 -0.109 0.000 0.761 10 E CB 1.411 31.076 29.700 -0.058 0.000 1.156 10 E HN 0.658 nan 8.360 nan 0.000 0.412 11 H N 0.228 119.317 119.070 0.031 0.000 2.589 11 H HA 0.341 4.896 4.556 -0.002 0.000 0.335 11 H C -0.845 174.523 175.328 0.066 0.000 1.019 11 H CA -0.423 55.656 56.048 0.051 0.000 1.213 11 H CB 1.589 31.379 29.762 0.046 0.000 1.472 11 H HN 0.199 nan 8.280 nan 0.000 0.508 12 S N 1.754 117.555 115.700 0.168 0.000 2.509 12 S HA 0.851 5.320 4.470 -0.002 0.000 0.297 12 S C -0.490 174.220 174.600 0.184 0.000 1.118 12 S CA -0.676 57.603 58.200 0.132 0.000 1.074 12 S CB 1.382 64.632 63.200 0.083 0.000 1.038 12 S HN 0.777 nan 8.310 nan 0.000 0.498 13 A N 2.659 125.528 122.820 0.082 0.000 2.422 13 A HA 0.759 5.077 4.320 -0.002 0.000 0.302 13 A C -1.065 176.459 177.584 -0.101 0.000 1.041 13 A CA -0.633 51.380 52.037 -0.039 0.000 0.708 13 A CB 0.690 19.666 19.000 -0.039 0.000 1.257 13 A HN 0.767 nan 8.150 nan 0.000 0.414 14 I N 2.463 122.935 120.570 -0.163 0.000 2.330 14 I HA 0.404 4.572 4.170 -0.002 0.000 0.289 14 I C -0.711 175.381 176.117 -0.042 0.000 1.001 14 I CA -0.759 60.495 61.300 -0.077 0.000 1.193 14 I CB 1.746 39.719 38.000 -0.046 0.000 1.345 14 I HN 0.295 nan 8.210 nan 0.000 0.461 15 V N 5.473 125.402 119.914 0.025 0.000 2.384 15 V HA 0.492 4.611 4.120 -0.002 0.000 0.287 15 V C -0.055 176.154 176.094 0.192 0.000 1.020 15 V CA -0.219 62.186 62.300 0.174 0.000 0.850 15 V CB 1.802 33.694 31.823 0.114 0.000 0.987 15 V HN 0.741 nan 8.190 nan 0.000 0.436 16 T N 4.436 119.155 114.554 0.274 0.000 2.881 16 T HA 0.448 4.797 4.350 -0.002 0.000 0.290 16 T C -1.339 173.555 174.700 0.322 0.000 1.000 16 T CA -0.423 61.809 62.100 0.220 0.000 0.978 16 T CB 1.399 70.346 68.868 0.130 0.000 0.997 16 T HN 0.714 nan 8.240 nan 0.000 0.443 17 W N 3.441 124.781 121.300 0.066 0.000 2.656 17 W HA 0.630 5.289 4.660 -0.002 0.000 0.327 17 W C -1.229 175.296 176.519 0.010 0.000 1.041 17 W CA -0.709 56.674 57.345 0.063 0.000 1.229 17 W CB 1.072 30.541 29.460 0.016 0.000 1.397 17 W HN 0.436 nan 8.180 nan 0.000 0.479 18 K N 4.788 124.827 120.400 -0.600 0.000 2.324 18 K HA 0.373 4.692 4.320 -0.002 0.000 0.253 18 K C -0.433 175.354 176.600 -1.355 0.000 0.932 18 K CA -1.238 54.616 56.287 -0.720 0.000 0.799 18 K CB 2.322 34.610 32.500 -0.354 0.000 1.154 18 K HN 0.461 nan 8.250 nan 0.000 0.425 19 R N 2.558 122.334 120.500 -1.207 0.000 2.570 19 R HA 0.025 4.363 4.340 -0.002 0.000 0.277 19 R C -0.452 175.599 176.300 -0.415 0.000 1.039 19 R CA 0.257 55.861 56.100 -0.828 0.000 1.065 19 R CB 0.517 30.626 30.300 -0.318 0.000 0.964 19 R HN 0.449 nan 8.270 nan 0.000 0.428 20 K N 2.685 122.938 120.400 -0.245 0.000 2.202 20 K HA 0.039 4.358 4.320 -0.002 0.000 0.264 20 K C -0.524 176.036 176.600 -0.067 0.000 1.010 20 K CA -0.543 55.665 56.287 -0.131 0.000 0.940 20 K CB 0.479 32.944 32.500 -0.058 0.000 0.983 20 K HN 0.577 nan 8.250 nan 0.000 0.475 21 D N 1.080 121.447 120.400 -0.055 0.000 2.583 21 D HA -0.094 4.545 4.640 -0.002 0.000 0.232 21 D C 0.708 177.008 176.300 0.000 0.000 1.128 21 D CA 1.019 55.003 54.000 -0.027 0.000 0.859 21 D CB 0.548 41.333 40.800 -0.024 0.000 1.169 21 D HN 0.600 nan 8.370 nan 0.000 0.481 22 S N 0.884 116.591 115.700 0.012 0.000 2.981 22 S HA -0.300 4.169 4.470 -0.002 0.000 0.274 22 S C 0.268 174.903 174.600 0.058 0.000 1.297 22 S CA 1.297 59.516 58.200 0.030 0.000 1.266 22 S CB -1.209 62.005 63.200 0.023 0.000 1.542 22 S HN 0.650 nan 8.310 nan 0.000 0.674 23 E N 0.390 120.635 120.200 0.075 0.000 2.180 23 E HA 0.585 4.934 4.350 -0.002 0.000 0.283 23 E C 1.178 177.890 176.600 0.187 0.000 1.061 23 E CA 0.396 56.878 56.400 0.138 0.000 0.861 23 E CB 0.681 30.481 29.700 0.167 0.000 1.056 23 E HN 0.466 nan 8.360 nan 0.000 0.407 24 A N 4.909 127.840 122.820 0.185 0.000 1.969 24 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 24 A C 1.354 179.124 177.584 0.310 0.000 1.169 24 A CA 1.343 53.494 52.037 0.189 0.000 0.635 24 A CB -0.525 18.554 19.000 0.131 0.000 0.810 24 A HN 1.054 nan 8.150 nan 0.000 0.445 25 F N -1.124 118.934 119.950 0.180 0.000 2.551 25 F HA -0.418 4.108 4.527 -0.002 0.000 0.704 25 F C 1.821 177.737 175.800 0.193 0.000 0.486 25 F CA 3.343 61.474 58.000 0.219 0.000 0.741 25 F CB -1.702 37.371 39.000 0.122 0.000 1.617 25 F HN 0.357 nan 8.300 nan 0.000 0.268 26 T N -0.709 113.945 114.554 0.167 0.000 3.025 26 T HA -0.093 4.255 4.350 -0.002 0.000 0.270 26 T C 1.081 175.778 174.700 -0.005 0.000 1.126 26 T CA 1.356 63.480 62.100 0.042 0.000 1.105 26 T CB -0.792 68.153 68.868 0.129 0.000 0.884 26 T HN 0.719 nan 8.240 nan 0.000 0.522 27 D N 0.972 121.387 120.400 0.026 0.000 2.349 27 D HA -0.023 4.616 4.640 -0.002 0.000 0.224 27 D C 0.978 177.263 176.300 -0.026 0.000 1.029 27 D CA 0.045 54.050 54.000 0.009 0.000 0.879 27 D CB -1.081 39.738 40.800 0.031 0.000 0.906 27 D HN 0.577 nan 8.370 nan 0.000 0.528 28 N N -0.070 118.601 118.700 -0.049 0.000 2.828 28 N HA -0.259 4.480 4.740 -0.002 0.000 0.248 28 N C -0.161 175.218 175.510 -0.219 0.000 1.044 28 N CA 0.591 53.584 53.050 -0.095 0.000 0.851 28 N CB -0.836 37.588 38.487 -0.105 0.000 1.136 28 N HN 0.412 nan 8.380 nan 0.000 0.572 29 Q N 0.048 119.798 119.800 -0.083 0.000 2.212 29 Q HA 0.043 4.382 4.340 -0.002 0.000 0.213 29 Q C -0.293 175.678 176.000 -0.048 0.000 0.874 29 Q CA -0.157 55.587 55.803 -0.098 0.000 0.965 29 Q CB 0.072 28.802 28.738 -0.013 0.000 1.074 29 Q HN 0.498 nan 8.270 nan 0.000 0.473 30 Y N -1.591 118.745 120.300 0.060 0.000 2.314 30 Y HA 0.333 4.882 4.550 -0.002 0.000 0.334 30 Y C 0.527 176.562 175.900 0.225 0.000 1.266 30 Y CA -1.238 56.993 58.100 0.218 0.000 1.391 30 Y CB 0.457 39.176 38.460 0.432 0.000 1.306 30 Y HN -0.219 nan 8.280 nan 0.000 0.558 31 S N 0.900 116.853 115.700 0.422 0.000 2.548 31 S HA 0.227 4.695 4.470 -0.002 0.000 0.277 31 S C 0.653 175.584 174.600 0.552 0.000 1.315 31 S CA -0.743 57.644 58.200 0.312 0.000 1.050 31 S CB 0.444 63.778 63.200 0.223 0.000 0.918 31 S HN 0.726 nan 8.310 nan 0.000 0.497 32 R N 2.838 123.556 120.500 0.363 0.000 2.310 32 R HA 0.380 4.718 4.340 -0.002 0.000 0.202 32 R C 0.683 177.287 176.300 0.506 0.000 0.933 32 R CA 0.363 56.723 56.100 0.434 0.000 1.054 32 R CB -0.401 30.029 30.300 0.218 0.000 0.985 32 R HN 0.652 nan 8.270 nan 0.000 0.489 33 A N 1.639 124.686 122.820 0.378 0.000 2.462 33 A HA 0.309 4.628 4.320 -0.002 0.000 0.243 33 A C -0.040 177.775 177.584 0.385 0.000 1.076 33 A CA 0.085 52.273 52.037 0.252 0.000 0.773 33 A CB -0.037 19.023 19.000 0.099 0.000 1.010 33 A HN 0.540 nan 8.150 nan 0.000 0.493 34 H N -0.475 118.671 119.070 0.126 0.000 2.950 34 H HA 0.740 5.295 4.556 -0.002 0.000 0.272 34 H C -0.960 174.383 175.328 0.024 0.000 1.495 34 H CA -0.062 56.075 56.048 0.148 0.000 1.183 34 H CB 0.705 30.676 29.762 0.348 0.000 1.867 34 H HN 0.786 nan 8.280 nan 0.000 0.597 35 T N -1.547 113.083 114.554 0.126 0.000 2.893 35 T HA 0.495 4.843 4.350 -0.002 0.000 0.291 35 T C -1.452 173.391 174.700 0.237 0.000 1.028 35 T CA -0.732 61.370 62.100 0.003 0.000 0.995 35 T CB 1.791 70.677 68.868 0.030 0.000 1.051 35 T HN 0.469 nan 8.240 nan 0.000 0.470 36 W N 1.394 122.642 121.300 -0.086 0.000 2.529 36 W HA 0.632 5.291 4.660 -0.002 0.000 0.321 36 W C -0.133 176.113 176.519 -0.456 0.000 1.047 36 W CA -1.061 56.139 57.345 -0.242 0.000 1.216 36 W CB 0.783 30.133 29.460 -0.183 0.000 1.357 36 W HN 0.825 nan 8.180 nan 0.000 0.489 37 E N 1.958 121.918 120.200 -0.400 0.000 2.248 37 E HA 0.626 4.975 4.350 -0.002 0.000 0.267 37 E C -1.300 174.926 176.600 -0.623 0.000 0.877 37 E CA -0.781 55.395 56.400 -0.374 0.000 0.759 37 E CB 2.183 31.815 29.700 -0.115 0.000 1.182 37 E HN 0.040 nan 8.360 nan 0.000 0.418 38 F N 0.582 120.595 119.950 0.105 0.000 2.579 38 F HA 0.236 4.762 4.527 -0.002 0.000 0.324 38 F C 1.221 177.057 175.800 0.060 0.000 1.058 38 F CA -0.908 57.142 58.000 0.083 0.000 0.944 38 F CB 1.108 40.163 39.000 0.093 0.000 1.245 38 F HN 0.371 nan 8.300 nan 0.000 0.477 39 D N 1.360 121.896 120.400 0.227 0.000 2.149 39 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 39 D C 2.208 178.576 176.300 0.113 0.000 1.001 39 D CA 1.855 55.931 54.000 0.127 0.000 0.849 39 D CB -0.382 40.476 40.800 0.098 0.000 0.939 39 D HN 0.770 nan 8.370 nan 0.000 0.449 40 G N -1.587 107.296 108.800 0.137 0.000 2.848 40 G HA2 0.235 4.194 3.960 -0.002 0.000 0.208 40 G HA3 0.235 4.194 3.960 -0.002 0.000 0.208 40 G C 1.187 176.148 174.900 0.102 0.000 1.152 40 G CA 0.757 45.917 45.100 0.100 0.000 0.789 40 G HN 0.522 nan 8.290 nan 0.000 0.531 41 G N -0.515 108.361 108.800 0.128 0.000 2.218 41 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.216 41 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.216 41 G C 0.622 175.602 174.900 0.134 0.000 0.994 41 G CA 0.247 45.410 45.100 0.106 0.000 0.637 41 G HN 1.219 nan 8.290 nan 0.000 0.505 42 S N 0.369 116.191 115.700 0.203 0.000 2.546 42 S HA 0.533 5.002 4.470 -0.002 0.000 0.290 42 S C -0.030 174.733 174.600 0.271 0.000 1.290 42 S CA 0.285 58.635 58.200 0.249 0.000 1.069 42 S CB 1.936 65.324 63.200 0.312 0.000 0.846 42 S HN 0.509 nan 8.310 nan 0.000 0.495 43 K N 1.784 122.287 120.400 0.172 0.000 2.221 43 K HA 0.608 4.927 4.320 -0.002 0.000 0.258 43 K C -0.939 175.737 176.600 0.127 0.000 0.944 43 K CA -0.561 55.795 56.287 0.116 0.000 0.823 43 K CB 0.978 33.507 32.500 0.048 0.000 1.113 43 K HN 0.476 nan 8.250 nan 0.000 0.431 44 I N 3.889 124.527 120.570 0.114 0.000 2.545 44 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 44 I C -0.513 175.495 176.117 -0.181 0.000 1.040 44 I CA -0.780 60.534 61.300 0.023 0.000 1.068 44 I CB 1.599 39.684 38.000 0.142 0.000 1.251 44 I HN 0.516 nan 8.210 nan 0.000 0.424 45 L N 5.051 126.143 121.223 -0.218 0.000 2.319 45 L HA 0.590 4.928 4.340 -0.002 0.000 0.280 45 L C 0.476 177.048 176.870 -0.497 0.000 1.099 45 L CA -0.205 54.462 54.840 -0.288 0.000 0.828 45 L CB 1.054 43.009 42.059 -0.173 0.000 1.150 45 L HN 0.735 nan 8.230 nan 0.000 0.442 46 A N 3.116 125.498 122.820 -0.731 0.000 2.346 46 A HA 0.882 5.200 4.320 -0.002 0.000 0.313 46 A C -0.505 176.715 177.584 -0.606 0.000 1.140 46 A CA -0.427 51.019 52.037 -0.984 0.000 0.826 46 A CB 2.123 20.015 19.000 -1.846 0.000 1.332 46 A HN 0.583 nan 8.150 nan 0.000 0.457 47 S N -1.393 114.125 115.700 -0.304 0.000 2.615 47 S HA 0.673 5.141 4.470 -0.002 0.000 0.269 47 S C -0.350 174.351 174.600 0.169 0.000 1.161 47 S CA 0.067 58.286 58.200 0.032 0.000 0.817 47 S CB 0.918 64.111 63.200 -0.012 0.000 1.131 47 S HN 2.216 nan 8.310 nan 0.000 0.467 48 A N 1.683 124.616 122.820 0.187 0.000 2.425 48 A HA 0.574 4.893 4.320 -0.002 0.000 0.242 48 A C 0.621 178.238 177.584 0.054 0.000 1.077 48 A CA 0.305 52.418 52.037 0.126 0.000 0.781 48 A CB -0.062 18.990 19.000 0.087 0.000 1.020 48 A HN 1.303 nan 8.150 nan 0.000 0.494 49 S N 1.766 117.491 115.700 0.043 0.000 2.549 49 S HA 0.260 4.729 4.470 -0.002 0.000 0.283 49 S C -1.175 173.396 174.600 -0.048 0.000 1.320 49 S CA -0.778 57.413 58.200 -0.016 0.000 1.058 49 S CB 0.483 63.690 63.200 0.010 0.000 0.882 49 S HN 0.520 nan 8.310 nan 0.000 0.498 50 P HA -0.031 nan 4.420 nan 0.000 0.233 50 P C 0.199 177.471 177.300 -0.047 0.000 1.167 50 P CA 1.074 64.108 63.100 -0.110 0.000 0.770 50 P CB -0.282 31.324 31.700 -0.155 0.000 0.837 51 H N -1.461 117.614 119.070 0.009 0.000 2.533 51 H HA 0.159 4.714 4.556 -0.002 0.000 0.271 51 H C 1.243 176.572 175.328 0.002 0.000 1.000 51 H CA -0.325 55.726 56.048 0.005 0.000 1.149 51 H CB 0.404 30.172 29.762 0.010 0.000 1.375 51 H HN -0.022 nan 8.280 nan 0.000 0.582 52 V N -0.717 119.254 119.914 0.096 0.000 3.229 52 V HA 0.098 4.217 4.120 -0.002 0.000 0.239 52 V C 0.049 176.155 176.094 0.020 0.000 1.390 52 V CA 0.111 62.443 62.300 0.053 0.000 1.231 52 V CB 1.573 33.425 31.823 0.048 0.000 1.025 52 V HN -0.075 nan 8.190 nan 0.000 0.461 53 V N 1.287 121.206 119.914 0.008 0.000 2.623 53 V HA 0.352 4.471 4.120 -0.002 0.000 0.304 53 V C -1.839 174.243 176.094 -0.020 0.000 1.054 53 V CA -1.136 61.152 62.300 -0.021 0.000 0.882 53 V CB 2.195 33.998 31.823 -0.035 0.000 1.002 53 V HN 0.110 nan 8.190 nan 0.000 0.424 54 P HA -0.096 nan 4.420 nan 0.000 0.214 54 P C -0.174 177.115 177.300 -0.018 0.000 1.169 54 P CA 1.348 64.438 63.100 -0.016 0.000 0.908 54 P CB 0.195 31.881 31.700 -0.024 0.000 0.791 55 V N -2.779 117.119 119.914 -0.026 0.000 3.083 55 V HA -0.069 4.049 4.120 -0.002 0.000 0.447 55 V C -2.041 174.042 176.094 -0.018 0.000 0.682 55 V CA -0.411 61.878 62.300 -0.019 0.000 1.982 55 V CB -0.379 31.435 31.823 -0.015 0.000 2.463 55 V HN 0.199 nan 8.190 nan 0.000 0.491 56 P HA 0.131 nan 4.420 nan 0.000 0.256 56 P C 1.236 178.533 177.300 -0.005 0.000 1.335 56 P CA 0.342 63.438 63.100 -0.007 0.000 0.808 56 P CB 0.255 31.954 31.700 -0.001 0.000 1.305 57 L N -0.272 120.935 121.223 -0.026 0.000 2.027 57 L HA -0.049 4.289 4.340 -0.002 0.000 0.206 57 L C 1.548 178.416 176.870 -0.004 0.000 1.074 57 L CA 0.983 55.799 54.840 -0.041 0.000 0.745 57 L CB -0.966 41.022 42.059 -0.118 0.000 0.898 57 L HN 0.106 nan 8.230 nan 0.000 0.433 58 S N -0.466 115.228 115.700 -0.010 0.000 2.610 58 S HA 0.481 4.949 4.470 -0.002 0.000 0.273 58 S C -0.352 174.246 174.600 -0.002 0.000 1.274 58 S CA -0.766 57.437 58.200 0.005 0.000 1.023 58 S CB 2.090 65.281 63.200 -0.014 0.000 0.962 58 S HN -0.059 nan 8.310 nan 0.000 0.523 59 V N 3.212 123.122 119.914 -0.006 0.000 2.326 59 V HA 0.244 4.362 4.120 -0.002 0.000 0.281 59 V C 0.493 176.559 176.094 -0.046 0.000 1.015 59 V CA -0.696 61.590 62.300 -0.022 0.000 0.823 59 V CB 0.543 32.353 31.823 -0.020 0.000 1.009 59 V HN 0.999 nan 8.190 nan 0.000 0.436 60 E N 4.134 124.306 120.200 -0.047 0.000 2.114 60 E HA -0.249 4.099 4.350 -0.002 0.000 0.199 60 E C 1.995 178.559 176.600 -0.060 0.000 1.008 60 E CA 1.782 58.147 56.400 -0.058 0.000 0.810 60 E CB -0.349 29.323 29.700 -0.047 0.000 0.739 60 E HN 0.758 nan 8.360 nan 0.000 0.456 61 A N 0.369 123.157 122.820 -0.054 0.000 2.235 61 A HA 0.026 4.344 4.320 -0.002 0.000 0.208 61 A C 0.338 177.875 177.584 -0.079 0.000 1.172 61 A CA 0.020 52.023 52.037 -0.056 0.000 0.786 61 A CB -0.312 18.661 19.000 -0.045 0.000 0.804 61 A HN 0.078 nan 8.150 nan 0.000 0.479 62 N N -1.174 117.465 118.700 -0.101 0.000 2.472 62 N HA 0.396 5.134 4.740 -0.002 0.000 0.289 62 N C -0.607 174.796 175.510 -0.178 0.000 1.156 62 N CA -0.470 52.483 53.050 -0.161 0.000 0.940 62 N CB 1.605 39.981 38.487 -0.185 0.000 1.200 62 N HN -0.043 nan 8.380 nan 0.000 0.511 63 V N 0.806 120.559 119.914 -0.269 0.000 2.649 63 V HA 0.233 4.352 4.120 -0.002 0.000 0.292 63 V C -0.503 175.447 176.094 -0.240 0.000 1.055 63 V CA -0.220 61.941 62.300 -0.232 0.000 1.023 63 V CB 0.658 32.320 31.823 -0.267 0.000 0.992 63 V HN 0.902 nan 8.190 nan 0.000 0.480 64 D N 5.183 125.565 120.400 -0.031 0.000 2.340 64 D HA 0.564 5.203 4.640 -0.002 0.000 0.243 64 D C -2.265 174.221 176.300 0.311 0.000 0.988 64 D CA -1.943 52.120 54.000 0.105 0.000 0.959 64 D CB 1.609 42.456 40.800 0.077 0.000 1.226 64 D HN 0.231 nan 8.370 nan 0.000 0.509 65 P HA -0.178 nan 4.420 nan 0.000 0.216 65 P C 0.695 178.166 177.300 0.286 0.000 1.153 65 P CA 1.398 64.740 63.100 0.403 0.000 0.858 65 P CB 0.153 32.016 31.700 0.272 0.000 0.789 66 E N -0.261 120.056 120.200 0.196 0.000 2.047 66 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 66 E C 2.032 178.772 176.600 0.234 0.000 0.987 66 E CA 1.096 57.595 56.400 0.165 0.000 0.799 66 E CB -0.688 29.075 29.700 0.104 0.000 0.752 66 E HN 0.384 nan 8.360 nan 0.000 0.449 67 E N 0.486 120.802 120.200 0.195 0.000 2.058 67 E HA -0.246 4.102 4.350 -0.002 0.000 0.194 67 E C 2.115 178.841 176.600 0.212 0.000 0.997 67 E CA 1.095 57.599 56.400 0.172 0.000 0.801 67 E CB -0.229 29.541 29.700 0.116 0.000 0.746 67 E HN 0.290 nan 8.360 nan 0.000 0.450 68 A N 0.878 123.871 122.820 0.287 0.000 1.908 68 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 68 A C 1.994 179.737 177.584 0.265 0.000 1.181 68 A CA 1.281 53.511 52.037 0.321 0.000 0.627 68 A CB -0.753 18.563 19.000 0.528 0.000 0.818 68 A HN 0.369 nan 8.150 nan 0.000 0.445 69 F N 0.571 120.598 119.950 0.127 0.000 2.146 69 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 69 F C 2.180 178.024 175.800 0.073 0.000 1.096 69 F CA 1.879 59.930 58.000 0.084 0.000 1.275 69 F CB -0.178 38.869 39.000 0.078 0.000 1.008 69 F HN 0.032 nan 8.300 nan 0.000 0.480 70 V N 0.798 120.849 119.914 0.229 0.000 2.261 70 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 70 V C 2.794 178.901 176.094 0.022 0.000 1.047 70 V CA 1.898 64.260 62.300 0.102 0.000 1.015 70 V CB -1.662 30.250 31.823 0.148 0.000 0.642 70 V HN 0.487 nan 8.190 nan 0.000 0.446 71 A N 0.046 122.901 122.820 0.057 0.000 1.908 71 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 71 A C 2.447 180.028 177.584 -0.004 0.000 1.181 71 A CA 2.377 54.436 52.037 0.036 0.000 0.627 71 A CB -0.910 18.127 19.000 0.062 0.000 0.818 71 A HN 0.604 nan 8.150 nan 0.000 0.445 72 A N -0.334 122.471 122.820 -0.025 0.000 1.883 72 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 72 A C 2.211 179.734 177.584 -0.102 0.000 1.186 72 A CA 1.667 53.661 52.037 -0.071 0.000 0.624 72 A CB -0.697 18.247 19.000 -0.094 0.000 0.822 72 A HN 0.481 nan 8.150 nan 0.000 0.444 73 L N -0.806 120.320 121.223 -0.162 0.000 1.989 73 L HA -0.194 4.144 4.340 -0.002 0.000 0.211 73 L C 2.982 179.845 176.870 -0.013 0.000 1.071 73 L CA 1.753 56.522 54.840 -0.119 0.000 0.749 73 L CB -0.477 41.478 42.059 -0.174 0.000 0.890 73 L HN 0.508 nan 8.230 nan 0.000 0.431 74 S N -1.162 114.532 115.700 -0.010 0.000 2.356 74 S HA -0.242 4.227 4.470 -0.002 0.000 0.223 74 S C 2.314 176.942 174.600 0.047 0.000 1.032 74 S CA 1.816 60.035 58.200 0.030 0.000 1.005 74 S CB -0.271 62.944 63.200 0.024 0.000 0.867 74 S HN 0.438 nan 8.310 nan 0.000 0.449 75 S N -0.211 115.490 115.700 0.001 0.000 2.353 75 S HA -0.174 4.295 4.470 -0.002 0.000 0.222 75 S C 2.284 176.851 174.600 -0.054 0.000 1.035 75 S CA 1.643 59.820 58.200 -0.038 0.000 1.025 75 S CB -1.222 61.953 63.200 -0.041 0.000 0.902 75 S HN 0.766 nan 8.310 nan 0.000 0.440 76 C N 2.320 121.594 119.300 -0.044 0.000 2.413 76 C HA -0.056 4.403 4.460 -0.002 0.000 0.276 76 C C 1.863 176.827 174.990 -0.043 0.000 1.236 76 C CA 0.780 59.753 59.018 -0.076 0.000 1.735 76 C CB -1.790 25.903 27.740 -0.078 0.000 2.031 76 C HN 0.763 nan 8.230 nan 0.000 0.474 80 V N 0.550 120.375 119.914 -0.148 0.000 2.358 80 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 80 V C 2.087 178.120 176.094 -0.101 0.000 1.047 80 V CA 2.547 64.753 62.300 -0.157 0.000 1.035 80 V CB -0.518 31.184 31.823 -0.202 0.000 0.658 80 V HN 0.406 nan 8.190 nan 0.000 0.452 81 F N 0.546 120.380 119.950 -0.192 0.000 2.091 81 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 81 F C 2.078 177.842 175.800 -0.060 0.000 1.103 81 F CA 1.800 59.730 58.000 -0.117 0.000 1.228 81 F CB -0.225 38.770 39.000 -0.009 0.000 0.984 81 F HN 0.021 nan 8.300 nan 0.000 0.477 82 L N -0.141 121.119 121.223 0.063 0.000 2.046 82 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 82 L C 2.783 179.605 176.870 -0.081 0.000 1.077 82 L CA 1.567 56.415 54.840 0.014 0.000 0.747 82 L CB -1.017 41.047 42.059 0.007 0.000 0.896 82 L HN 0.332 nan 8.230 nan 0.000 0.432 83 S N 0.044 115.687 115.700 -0.096 0.000 2.382 83 S HA -0.161 4.308 4.470 -0.002 0.000 0.228 83 S C 1.926 176.456 174.600 -0.117 0.000 1.027 83 S CA 0.944 59.089 58.200 -0.092 0.000 0.991 83 S CB -0.715 62.433 63.200 -0.086 0.000 0.823 83 S HN 0.340 nan 8.310 nan 0.000 0.469 84 I N 2.570 123.037 120.570 -0.172 0.000 2.163 84 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 84 I C 3.126 179.125 176.117 -0.196 0.000 1.085 84 I CA 1.317 62.499 61.300 -0.196 0.000 1.347 84 I CB -0.736 37.109 38.000 -0.257 0.000 1.044 84 I HN 0.438 nan 8.210 nan 0.000 0.408 85 A N 0.618 123.278 122.820 -0.267 0.000 1.908 85 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 85 A C 2.517 180.099 177.584 -0.004 0.000 1.181 85 A CA 1.998 53.992 52.037 -0.071 0.000 0.627 85 A CB -0.878 18.108 19.000 -0.023 0.000 0.818 85 A HN 0.453 nan 8.150 nan 0.000 0.445 86 A N 0.013 122.810 122.820 -0.038 0.000 1.930 86 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 86 A C 2.124 179.662 177.584 -0.077 0.000 1.175 86 A CA 1.918 53.935 52.037 -0.033 0.000 0.627 86 A CB -0.448 18.537 19.000 -0.026 0.000 0.815 86 A HN 0.620 nan 8.150 nan 0.000 0.443 87 K N -0.206 120.139 120.400 -0.091 0.000 2.057 87 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 87 K C 1.739 178.250 176.600 -0.147 0.000 1.049 87 K CA 1.739 57.965 56.287 -0.101 0.000 0.931 87 K CB -0.241 32.206 32.500 -0.087 0.000 0.714 87 K HN 0.553 nan 8.250 nan 0.000 0.440 88 Q N 0.034 119.717 119.800 -0.196 0.000 2.482 88 Q HA 0.064 4.403 4.340 -0.002 0.000 0.209 88 Q C -0.477 175.165 176.000 -0.598 0.000 0.961 88 Q CA -0.000 55.596 55.803 -0.346 0.000 0.945 88 Q CB 0.391 28.957 28.738 -0.288 0.000 1.012 88 Q HN 0.223 nan 8.270 nan 0.000 0.515 89 R N -1.260 119.015 120.500 -0.375 0.000 3.656 89 R HA -0.172 4.167 4.340 -0.002 0.000 0.297 89 R C -1.365 174.748 176.300 -0.312 0.000 1.166 89 R CA 0.702 56.627 56.100 -0.293 0.000 0.799 89 R CB -2.973 27.179 30.300 -0.246 0.000 1.285 89 R HN 0.243 nan 8.270 nan 0.000 0.477 90 Y N -0.064 120.240 120.300 0.008 0.000 2.335 90 Y HA 0.514 5.064 4.550 -0.001 0.000 0.323 90 Y C 0.932 176.921 175.900 0.147 0.000 1.224 90 Y CA -1.505 56.635 58.100 0.066 0.000 1.241 90 Y CB 0.777 39.272 38.460 0.058 0.000 1.235 90 Y HN 0.053 nan 8.280 nan 0.000 0.492 91 L N 3.385 124.832 121.223 0.372 0.000 2.265 91 L HA 0.542 4.881 4.340 -0.002 0.000 0.289 91 L C -1.060 175.986 176.870 0.293 0.000 1.033 91 L CA -0.771 54.218 54.840 0.250 0.000 0.814 91 L CB 0.586 42.747 42.059 0.170 0.000 1.203 91 L HN 0.389 nan 8.230 nan 0.000 0.423 92 V N 6.294 126.317 119.914 0.182 0.000 2.383 92 V HA 0.348 4.467 4.120 -0.002 0.000 0.275 92 V C 0.904 177.010 176.094 0.020 0.000 1.036 92 V CA -0.503 61.817 62.300 0.033 0.000 0.889 92 V CB 1.126 32.967 31.823 0.030 0.000 0.985 92 V HN 0.748 nan 8.190 nan 0.000 0.459 93 E N 2.483 122.673 120.200 -0.017 0.000 2.086 93 E HA 0.051 4.400 4.350 -0.002 0.000 0.190 93 E C 0.828 177.424 176.600 -0.006 0.000 0.975 93 E CA 0.906 57.307 56.400 0.001 0.000 0.813 93 E CB 0.461 30.163 29.700 0.004 0.000 0.768 93 E HN 0.817 nan 8.360 nan 0.000 0.457 94 S N -1.361 114.318 115.700 -0.034 0.000 2.570 94 S HA 0.545 5.014 4.470 -0.002 0.000 0.270 94 S C -1.379 173.236 174.600 0.025 0.000 1.149 94 S CA -0.955 57.247 58.200 0.002 0.000 0.837 94 S CB 1.737 64.933 63.200 -0.008 0.000 1.124 94 S HN 0.172 nan 8.310 nan 0.000 0.465 95 Y N 0.592 120.843 120.300 -0.082 0.000 2.361 95 Y HA 0.577 5.126 4.550 -0.002 0.000 0.328 95 Y C -1.339 174.519 175.900 -0.070 0.000 1.044 95 Y CA -0.306 57.736 58.100 -0.096 0.000 1.085 95 Y CB 2.030 40.449 38.460 -0.068 0.000 1.194 95 Y HN 0.915 nan 8.280 nan 0.000 0.438 96 T N 5.175 119.723 114.554 -0.010 0.000 2.879 96 T HA 0.205 4.553 4.350 -0.002 0.000 0.290 96 T C -1.829 172.830 174.700 -0.068 0.000 0.993 96 T CA -0.651 61.466 62.100 0.028 0.000 0.975 96 T CB 1.257 70.109 68.868 -0.026 0.000 0.981 96 T HN 0.535 nan 8.240 nan 0.000 0.439 97 D N 2.484 122.911 120.400 0.046 0.000 2.425 97 D HA 0.199 4.837 4.640 -0.002 0.000 0.240 97 D C -0.571 175.725 176.300 -0.007 0.000 1.080 97 D CA -0.616 53.381 54.000 -0.005 0.000 0.836 97 D CB 0.864 41.737 40.800 0.121 0.000 1.125 97 D HN 0.291 nan 8.370 nan 0.000 0.525 98 N N 2.648 121.323 118.700 -0.042 0.000 2.521 98 N HA 0.391 5.130 4.740 -0.002 0.000 0.236 98 N C -0.564 174.931 175.510 -0.026 0.000 1.067 98 N CA -0.248 52.787 53.050 -0.025 0.000 0.939 98 N CB 1.477 39.945 38.487 -0.032 0.000 1.201 98 N HN 0.377 nan 8.380 nan 0.000 0.511 99 A N 1.865 124.681 122.820 -0.006 0.000 2.295 99 A HA 0.612 4.931 4.320 -0.002 0.000 0.318 99 A C -0.175 177.418 177.584 0.015 0.000 1.134 99 A CA -0.609 51.425 52.037 -0.005 0.000 0.827 99 A CB 1.376 20.378 19.000 0.005 0.000 1.136 99 A HN 0.371 nan 8.150 nan 0.000 0.493 100 V N 1.136 121.060 119.914 0.018 0.000 2.808 100 V HA 0.795 4.913 4.120 -0.002 0.000 0.308 100 V C 0.100 176.228 176.094 0.056 0.000 1.099 100 V CA 0.411 62.734 62.300 0.038 0.000 0.920 100 V CB 1.878 33.715 31.823 0.023 0.000 1.014 100 V HN 1.460 nan 8.190 nan 0.000 0.425 101 G N 5.350 114.203 108.800 0.088 0.000 2.453 101 G HA2 0.752 4.710 3.960 -0.002 0.000 0.323 101 G HA3 0.752 4.710 3.960 -0.002 0.000 0.323 101 G C -1.348 173.602 174.900 0.084 0.000 1.198 101 G CA -0.736 44.431 45.100 0.112 0.000 0.959 101 G HN 0.787 nan 8.290 nan 0.000 0.482 102 I N 0.875 121.487 120.570 0.070 0.000 2.418 102 I HA 0.239 4.408 4.170 -0.002 0.000 0.287 102 I C -0.761 175.375 176.117 0.031 0.000 1.008 102 I CA -0.664 60.660 61.300 0.041 0.000 1.104 102 I CB 2.116 40.132 38.000 0.025 0.000 1.264 102 I HN 0.135 nan 8.210 nan 0.000 0.438 103 L N 6.055 127.290 121.223 0.021 0.000 2.281 103 L HA 0.694 5.032 4.340 -0.002 0.000 0.285 103 L C 0.518 177.387 176.870 -0.002 0.000 1.074 103 L CA 0.673 55.514 54.840 0.002 0.000 0.817 103 L CB 0.813 42.876 42.059 0.006 0.000 1.168 103 L HN 0.754 nan 8.230 nan 0.000 0.434 104 G N 3.180 111.976 108.800 -0.006 0.000 2.782 104 G HA2 0.520 4.479 3.960 -0.002 0.000 0.304 104 G HA3 0.520 4.479 3.960 -0.002 0.000 0.304 104 G C -1.558 173.337 174.900 -0.009 0.000 1.315 104 G CA -0.735 44.361 45.100 -0.006 0.000 0.791 104 G HN 0.295 nan 8.290 nan 0.000 0.519 105 K N 0.212 120.608 120.400 -0.006 0.000 2.185 105 K HA 0.519 4.838 4.320 -0.002 0.000 0.269 105 K C -0.184 176.414 176.600 -0.003 0.000 0.987 105 K CA -0.562 55.721 56.287 -0.007 0.000 0.865 105 K CB 1.364 33.861 32.500 -0.006 0.000 1.090 105 K HN 1.069 nan 8.250 nan 0.000 0.450 106 N N -1.155 117.543 118.700 -0.004 0.000 3.382 106 N HA -0.031 4.707 4.740 -0.002 0.000 0.299 106 N C -1.380 174.129 175.510 -0.000 0.000 1.346 106 N CA -0.659 52.390 53.050 -0.001 0.000 0.811 106 N CB 0.210 38.698 38.487 0.002 0.000 1.697 106 N HN 0.388 nan 8.380 nan 0.000 0.394 107 S N -0.259 115.442 115.700 0.002 0.000 2.901 107 S HA 0.392 4.861 4.470 -0.002 0.000 0.248 107 S C -0.657 173.946 174.600 0.004 0.000 1.021 107 S CA -0.136 58.066 58.200 0.005 0.000 1.090 107 S CB -0.792 62.413 63.200 0.009 0.000 1.039 107 S HN 0.654 nan 8.310 nan 0.000 0.514 108 K N -1.043 119.359 120.400 0.002 0.000 8.085 108 K HA -0.043 4.276 4.320 -0.002 0.000 0.269 108 K C 0.305 176.905 176.600 -0.001 0.000 1.592 108 K CA 0.087 56.374 56.287 0.001 0.000 0.929 108 K CB -1.537 30.963 32.500 0.001 0.000 0.503 108 K HN 0.468 nan 8.250 nan 0.000 0.439 109 G N 0.598 109.396 108.800 -0.003 0.000 4.636 109 G HA2 0.125 4.084 3.960 -0.002 0.000 0.212 109 G HA3 0.125 4.084 3.960 -0.002 0.000 0.212 109 G C -0.888 174.008 174.900 -0.007 0.000 0.829 109 G CA -0.346 44.752 45.100 -0.004 0.000 0.833 109 G HN -0.013 nan 8.290 nan 0.000 0.510 110 K N 1.421 121.816 120.400 -0.008 0.000 2.159 110 K HA 0.577 4.896 4.320 -0.002 0.000 0.266 110 K C 0.049 176.640 176.600 -0.015 0.000 0.975 110 K CA -0.442 55.838 56.287 -0.012 0.000 0.865 110 K CB 1.440 33.933 32.500 -0.012 0.000 1.087 110 K HN 0.043 nan 8.250 nan 0.000 0.446 111 T N 2.037 116.580 114.554 -0.018 0.000 2.853 111 T HA 0.238 4.587 4.350 -0.002 0.000 0.298 111 T C 0.368 175.045 174.700 -0.038 0.000 0.978 111 T CA 0.072 62.158 62.100 -0.023 0.000 1.152 111 T CB 0.170 69.026 68.868 -0.020 0.000 0.914 111 T HN 0.699 nan 8.240 nan 0.000 0.539 112 S N 1.186 116.859 115.700 -0.044 0.000 2.672 112 S HA 0.535 5.004 4.470 -0.002 0.000 0.271 112 S C -0.886 173.669 174.600 -0.075 0.000 1.171 112 S CA -1.047 57.108 58.200 -0.075 0.000 0.817 112 S CB 0.836 64.002 63.200 -0.057 0.000 1.150 112 S HN 0.344 nan 8.310 nan 0.000 0.478 113 V N 2.821 122.661 119.914 -0.123 0.000 2.356 113 V HA 0.267 4.386 4.120 -0.002 0.000 0.258 113 V C 1.778 177.885 176.094 0.023 0.000 1.065 113 V CA 0.351 62.614 62.300 -0.061 0.000 0.935 113 V CB -0.458 31.287 31.823 -0.131 0.000 1.061 113 V HN 1.142 nan 8.190 nan 0.000 0.484 114 T N 1.313 115.884 114.554 0.029 0.000 2.942 114 T HA 0.052 4.401 4.350 -0.002 0.000 0.265 114 T C 0.661 175.397 174.700 0.059 0.000 1.062 114 T CA 0.543 62.666 62.100 0.039 0.000 1.139 114 T CB 0.387 69.268 68.868 0.022 0.000 0.883 114 T HN 0.482 nan 8.240 nan 0.000 0.468 115 K N 0.231 120.671 120.400 0.067 0.000 2.501 115 K HA 0.597 4.916 4.320 -0.002 0.000 0.252 115 K C -2.203 174.448 176.600 0.085 0.000 0.934 115 K CA -0.751 55.575 56.287 0.065 0.000 0.797 115 K CB 2.909 35.430 32.500 0.035 0.000 1.270 115 K HN 0.001 nan 8.250 nan 0.000 0.431 116 V N 3.633 123.596 119.914 0.082 0.000 2.588 116 V HA 0.427 4.546 4.120 -0.002 0.000 0.304 116 V C -0.785 175.318 176.094 0.014 0.000 1.042 116 V CA -0.853 61.489 62.300 0.070 0.000 0.877 116 V CB 1.930 33.808 31.823 0.092 0.000 0.996 116 V HN 0.511 nan 8.190 nan 0.000 0.425 117 V N 6.257 126.168 119.914 -0.005 0.000 2.417 117 V HA 0.510 4.629 4.120 -0.002 0.000 0.291 117 V C -0.244 175.810 176.094 -0.066 0.000 1.024 117 V CA -0.539 61.735 62.300 -0.045 0.000 0.861 117 V CB 1.654 33.453 31.823 -0.040 0.000 0.985 117 V HN 0.610 nan 8.190 nan 0.000 0.436 118 L N 5.593 126.745 121.223 -0.118 0.000 2.309 118 L HA 0.640 4.979 4.340 -0.002 0.000 0.282 118 L C 0.280 177.038 176.870 -0.187 0.000 1.036 118 L CA -0.565 54.183 54.840 -0.154 0.000 0.806 118 L CB 1.616 43.529 42.059 -0.244 0.000 1.220 118 L HN 0.571 nan 8.230 nan 0.000 0.429 119 R N 3.256 123.656 120.500 -0.167 0.000 2.651 119 R HA 0.282 4.621 4.340 -0.002 0.000 0.282 119 R C -2.585 173.575 176.300 -0.233 0.000 1.565 119 R CA -1.557 54.431 56.100 -0.187 0.000 1.661 119 R CB 0.969 31.194 30.300 -0.126 0.000 1.189 119 R HN 0.326 nan 8.270 nan 0.000 0.621 120 P HA 0.064 nan 4.420 nan 0.000 0.279 120 P C -0.953 176.064 177.300 -0.471 0.000 1.239 120 P CA -0.234 62.567 63.100 -0.499 0.000 0.789 120 P CB 1.130 32.419 31.700 -0.685 0.000 0.933 121 Q N 1.227 120.746 119.800 -0.468 0.000 2.327 121 Q HA 0.496 4.835 4.340 -0.002 0.000 0.270 121 Q C -0.936 174.818 176.000 -0.411 0.000 1.022 121 Q CA -0.930 54.674 55.803 -0.333 0.000 0.773 121 Q CB 2.177 30.791 28.738 -0.207 0.000 1.251 121 Q HN 0.208 nan 8.270 nan 0.000 0.457 122 V N 2.783 122.480 119.914 -0.362 0.000 2.459 122 V HA 0.400 4.519 4.120 -0.002 0.000 0.295 122 V C -0.201 175.692 176.094 -0.334 0.000 1.029 122 V CA -0.815 61.241 62.300 -0.407 0.000 0.874 122 V CB 1.905 33.430 31.823 -0.496 0.000 0.985 122 V HN 0.503 nan 8.190 nan 0.000 0.438 123 V N 5.370 125.093 119.914 -0.317 0.000 2.370 123 V HA 0.493 4.612 4.120 -0.002 0.000 0.279 123 V C -0.546 175.379 176.094 -0.282 0.000 1.029 123 V CA -0.323 61.862 62.300 -0.191 0.000 0.870 123 V CB 1.051 32.827 31.823 -0.080 0.000 0.984 123 V HN 0.633 nan 8.190 nan 0.000 0.451 124 F N 2.930 122.901 119.950 0.035 0.000 2.458 124 F HA 0.713 5.239 4.527 -0.003 0.000 0.330 124 F C 0.709 176.531 175.800 0.037 0.000 1.082 124 F CA -0.184 57.843 58.000 0.045 0.000 0.995 124 F CB 2.178 41.184 39.000 0.010 0.000 1.170 124 F HN 0.567 nan 8.300 nan 0.000 0.478 125 S N 0.812 116.658 115.700 0.245 0.000 2.810 125 S HA 0.962 5.431 4.470 -0.002 0.000 0.315 125 S C -0.096 174.592 174.600 0.146 0.000 1.138 125 S CA -0.260 58.033 58.200 0.154 0.000 0.889 125 S CB 1.425 64.684 63.200 0.099 0.000 1.236 125 S HN 1.689 nan 8.310 nan 0.000 0.548 126 G N 0.133 108.992 108.800 0.098 0.000 2.681 126 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.220 126 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.220 126 G C 0.559 175.502 174.900 0.073 0.000 1.353 126 G CA 0.472 45.620 45.100 0.081 0.000 0.872 126 G HN 1.513 nan 8.290 nan 0.000 0.557 127 T N -0.925 113.666 114.554 0.062 0.000 2.894 127 T HA 0.249 4.598 4.350 -0.002 0.000 0.258 127 T C 1.615 176.349 174.700 0.055 0.000 1.043 127 T CA 2.137 64.266 62.100 0.047 0.000 1.141 127 T CB -0.357 68.531 68.868 0.033 0.000 0.873 127 T HN 1.518 nan 8.240 nan 0.000 0.449 128 S N 1.391 117.142 115.700 0.085 0.000 2.410 128 S HA 0.471 4.940 4.470 -0.002 0.000 0.304 128 S C -0.766 173.945 174.600 0.185 0.000 1.095 128 S CA -0.651 57.627 58.200 0.130 0.000 1.089 128 S CB 0.027 63.294 63.200 0.113 0.000 0.968 128 S HN 0.373 nan 8.310 nan 0.000 0.480 129 K N 4.755 125.171 120.400 0.025 0.000 2.316 129 K HA 0.551 4.870 4.320 -0.002 0.000 0.251 129 K C -2.545 173.763 176.600 -0.487 0.000 0.934 129 K CA -2.258 53.871 56.287 -0.263 0.000 0.802 129 K CB 1.729 34.136 32.500 -0.156 0.000 1.171 129 K HN 0.444 nan 8.250 nan 0.000 0.426 130 P HA -0.003 nan 4.420 nan 0.000 0.274 130 P C -0.194 176.850 177.300 -0.426 0.000 1.231 130 P CA -0.305 62.283 63.100 -0.852 0.000 0.790 130 P CB 0.876 31.864 31.700 -1.186 0.000 0.951 131 T N 0.717 115.127 114.554 -0.241 0.000 2.788 131 T HA 0.125 4.473 4.350 -0.002 0.000 0.287 131 T C 1.758 176.385 174.700 -0.122 0.000 1.007 131 T CA -0.545 61.472 62.100 -0.138 0.000 1.005 131 T CB -0.058 68.764 68.868 -0.077 0.000 1.012 131 T HN 0.232 nan 8.240 nan 0.000 0.530 132 L N 1.514 122.698 121.223 -0.066 0.000 2.013 132 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 132 L C 2.947 179.801 176.870 -0.026 0.000 1.073 132 L CA 1.681 56.503 54.840 -0.031 0.000 0.753 132 L CB -0.656 41.395 42.059 -0.014 0.000 0.890 132 L HN 0.696 nan 8.230 nan 0.000 0.432 133 Q N -0.216 119.566 119.800 -0.029 0.000 2.096 133 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 133 Q C 2.216 178.199 176.000 -0.028 0.000 0.982 133 Q CA 1.615 57.407 55.803 -0.020 0.000 0.850 133 Q CB -0.257 28.475 28.738 -0.010 0.000 0.901 133 Q HN 0.509 nan 8.270 nan 0.000 0.422 134 Q N -0.428 119.344 119.800 -0.047 0.000 2.084 134 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 134 Q C 2.008 177.979 176.000 -0.048 0.000 0.978 134 Q CA 1.121 56.892 55.803 -0.052 0.000 0.844 134 Q CB -0.272 28.417 28.738 -0.083 0.000 0.898 134 Q HN 0.283 nan 8.270 nan 0.000 0.426 135 L N 1.367 122.561 121.223 -0.049 0.000 2.012 135 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 135 L C 2.245 179.213 176.870 0.164 0.000 1.073 135 L CA 2.031 56.927 54.840 0.093 0.000 0.748 135 L CB -0.569 41.572 42.059 0.138 0.000 0.891 135 L HN 0.238 nan 8.230 nan 0.000 0.431 136 E N 0.345 120.579 120.200 0.057 0.000 2.077 136 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 136 E C 1.167 177.610 176.600 -0.261 0.000 0.989 136 E CA 0.820 57.183 56.400 -0.061 0.000 0.800 136 E CB -0.200 29.430 29.700 -0.116 0.000 0.746 136 E HN 0.626 nan 8.360 nan 0.000 0.452 140 H N 0.887 120.155 119.070 0.330 0.000 2.353 140 H HA -0.087 4.467 4.556 -0.002 0.000 0.300 140 H C 2.221 177.669 175.328 0.199 0.000 1.090 140 H CA 1.317 57.514 56.048 0.248 0.000 1.327 140 H CB 0.573 30.438 29.762 0.171 0.000 1.383 140 H HN -0.010 nan 8.280 nan 0.000 0.508 141 L N 0.981 122.356 121.223 0.254 0.000 2.056 141 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 141 L C 2.492 179.407 176.870 0.075 0.000 1.078 141 L CA 1.601 56.520 54.840 0.131 0.000 0.749 141 L CB -0.676 41.421 42.059 0.064 0.000 0.901 141 L HN 0.221 nan 8.230 nan 0.000 0.433 142 A N -1.583 121.266 122.820 0.050 0.000 1.902 142 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 142 A C 2.415 179.935 177.584 -0.107 0.000 1.181 142 A CA 1.762 53.732 52.037 -0.112 0.000 0.623 142 A CB -1.109 17.745 19.000 -0.244 0.000 0.818 142 A HN 0.710 nan 8.150 nan 0.000 0.443 143 H N -0.828 118.238 119.070 -0.007 0.000 2.353 143 H HA -0.109 4.446 4.556 -0.002 0.000 0.300 143 H C 2.029 177.426 175.328 0.115 0.000 1.090 143 H CA 1.620 57.779 56.048 0.185 0.000 1.327 143 H CB -0.014 29.946 29.762 0.331 0.000 1.383 143 H HN 0.490 nan 8.280 nan 0.000 0.508 144 E N 0.763 120.990 120.200 0.044 0.000 2.160 144 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 144 E C 0.818 177.402 176.600 -0.026 0.000 0.991 144 E CA 1.052 57.445 56.400 -0.012 0.000 0.810 144 E CB -0.045 29.695 29.700 0.068 0.000 0.742 144 E HN 0.593 nan 8.360 nan 0.000 0.466 145 N N -1.037 117.648 118.700 -0.025 0.000 2.203 145 N HA 0.033 4.772 4.740 -0.002 0.000 0.207 145 N C -0.318 175.145 175.510 -0.079 0.000 1.130 145 N CA -0.222 52.824 53.050 -0.006 0.000 0.861 145 N CB 0.641 39.117 38.487 -0.018 0.000 1.005 145 N HN -0.018 nan 8.380 nan 0.000 0.507 146 C N 1.543 120.781 119.300 -0.104 0.000 2.540 146 C HA 0.182 4.641 4.460 -0.002 0.000 0.377 146 C C 1.513 176.520 174.990 0.028 0.000 1.274 146 C CA -0.583 58.352 59.018 -0.138 0.000 1.718 146 C CB -1.641 26.062 27.740 -0.062 0.000 2.391 146 C HN 0.346 nan 8.230 nan 0.000 0.565 147 F N 4.866 124.778 119.950 -0.065 0.000 2.126 147 F HA -0.088 4.436 4.527 -0.003 0.000 0.299 147 F C 2.085 177.838 175.800 -0.078 0.000 1.096 147 F CA 1.267 59.225 58.000 -0.070 0.000 1.255 147 F CB -0.827 38.129 39.000 -0.074 0.000 0.997 147 F HN 0.514 nan 8.300 nan 0.000 0.479 148 I N 0.220 120.846 120.570 0.093 0.000 2.252 148 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 148 I C 2.619 178.723 176.117 -0.021 0.000 1.102 148 I CA 1.384 62.680 61.300 -0.006 0.000 1.385 148 I CB -1.939 36.012 38.000 -0.083 0.000 1.064 148 I HN 0.056 nan 8.210 nan 0.000 0.414 149 A N 1.097 123.909 122.820 -0.014 0.000 1.969 149 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 149 A C 1.919 179.488 177.584 -0.025 0.000 1.169 149 A CA 1.401 53.426 52.037 -0.020 0.000 0.635 149 A CB -0.653 18.304 19.000 -0.070 0.000 0.810 149 A HN 0.422 nan 8.150 nan 0.000 0.445 150 N N 0.209 118.901 118.700 -0.014 0.000 2.550 150 N HA -0.020 4.719 4.740 -0.002 0.000 0.186 150 N C 1.123 176.644 175.510 0.018 0.000 1.110 150 N CA 1.084 54.136 53.050 0.003 0.000 0.912 150 N CB -0.023 38.482 38.487 0.030 0.000 0.968 150 N HN 0.423 nan 8.380 nan 0.000 0.448 151 S N -0.326 115.389 115.700 0.026 0.000 2.517 151 S HA 0.086 4.555 4.470 -0.002 0.000 0.214 151 S C 0.860 175.500 174.600 0.067 0.000 0.991 151 S CA -0.389 57.832 58.200 0.035 0.000 0.906 151 S CB 0.557 63.773 63.200 0.028 0.000 0.789 151 S HN 0.215 nan 8.310 nan 0.000 0.513 152 V N -0.367 119.595 119.914 0.079 0.000 2.769 152 V HA 0.538 4.657 4.120 -0.002 0.000 0.312 152 V C 0.371 176.538 176.094 0.122 0.000 1.058 152 V CA -0.730 61.656 62.300 0.143 0.000 0.952 152 V CB 1.855 33.796 31.823 0.197 0.000 1.019 152 V HN 0.054 nan 8.190 nan 0.000 0.445 153 E N 0.911 121.189 120.200 0.130 0.000 2.318 153 E HA 0.074 4.423 4.350 -0.002 0.000 0.193 153 E C 0.403 177.068 176.600 0.108 0.000 0.998 153 E CA 0.444 56.902 56.400 0.096 0.000 0.859 153 E CB 0.142 29.884 29.700 0.070 0.000 0.812 153 E HN 0.911 nan 8.360 nan 0.000 0.492 154 T N 2.173 116.820 114.554 0.155 0.000 2.872 154 T HA -0.155 4.194 4.350 -0.002 0.000 0.292 154 T C 0.198 174.973 174.700 0.124 0.000 1.036 154 T CA 0.599 62.794 62.100 0.160 0.000 1.136 154 T CB 0.400 69.430 68.868 0.270 0.000 1.052 154 T HN 0.137 nan 8.240 nan 0.000 0.512 155 E N 2.443 122.699 120.200 0.094 0.000 2.265 155 E HA 0.245 4.594 4.350 -0.002 0.000 0.272 155 E C -0.956 175.686 176.600 0.071 0.000 1.067 155 E CA -0.436 56.008 56.400 0.073 0.000 0.900 155 E CB 0.394 30.121 29.700 0.045 0.000 1.017 155 E HN 0.335 nan 8.360 nan 0.000 0.431 156 V N 6.259 126.218 119.914 0.074 0.000 2.357 156 V HA 0.262 4.381 4.120 -0.002 0.000 0.284 156 V C 0.052 176.101 176.094 -0.075 0.000 1.018 156 V CA -0.736 61.590 62.300 0.042 0.000 0.841 156 V CB 1.152 33.062 31.823 0.146 0.000 0.991 156 V HN 0.539 nan 8.190 nan 0.000 0.437 157 V N 2.018 121.878 119.914 -0.091 0.000 2.715 157 V HA 0.815 4.933 4.120 -0.002 0.000 0.310 157 V C -0.150 175.841 176.094 -0.172 0.000 1.054 157 V CA -0.299 61.920 62.300 -0.134 0.000 0.928 157 V CB 2.106 33.882 31.823 -0.080 0.000 1.007 157 V HN 0.740 nan 8.190 nan 0.000 0.437 158 T N 3.713 118.151 114.554 -0.193 0.000 2.791 158 T HA 0.480 4.829 4.350 -0.002 0.000 0.288 158 T C -0.531 174.065 174.700 -0.173 0.000 0.999 158 T CA -0.234 61.730 62.100 -0.228 0.000 0.952 158 T CB 0.835 69.549 68.868 -0.257 0.000 0.938 158 T HN 0.887 nan 8.240 nan 0.000 0.444 159 E N 3.010 123.101 120.200 -0.181 0.000 2.055 159 E HA 0.323 4.672 4.350 -0.002 0.000 0.274 159 E C -0.313 176.165 176.600 -0.205 0.000 0.949 159 E CA -0.449 55.862 56.400 -0.148 0.000 0.775 159 E CB 1.045 30.678 29.700 -0.113 0.000 1.097 159 E HN 0.575 nan 8.360 nan 0.000 0.404 160 I N 4.118 124.566 120.570 -0.204 0.000 2.471 160 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 160 I C 1.010 177.031 176.117 -0.161 0.000 1.079 160 I CA 0.587 61.735 61.300 -0.254 0.000 1.398 160 I CB -0.253 37.628 38.000 -0.198 0.000 1.403 160 I HN 0.615 nan 8.210 nan 0.000 0.530 161 I N 0.000 120.460 120.570 -0.183 0.000 2.984 161 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 161 I CA 0.000 61.220 61.300 -0.134 0.000 1.566 161 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494