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 2qbb_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.009 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 I N -0.862 119.704 120.570 -0.007 0.000 2.656 4 I HA 0.595 4.765 4.170 0.000 0.000 0.292 4 I C -0.641 175.474 176.117 -0.003 0.000 1.144 4 I CA -0.815 60.477 61.300 -0.013 0.000 1.038 4 I CB 1.992 39.981 38.000 -0.018 0.000 1.244 4 I HN 0.351 nan 8.210 nan 0.000 0.420 5 R N 3.172 123.666 120.500 -0.010 0.000 2.316 5 R HA 0.563 4.903 4.340 0.000 0.000 0.314 5 R C -0.312 176.012 176.300 0.040 0.000 1.069 5 R CA 0.184 56.293 56.100 0.015 0.000 0.959 5 R CB 0.728 31.034 30.300 0.009 0.000 0.987 5 R HN 1.016 nan 8.270 nan 0.000 0.446 6 T N 0.189 114.790 114.554 0.078 0.000 2.887 6 T HA 0.735 5.085 4.350 0.000 0.000 0.292 6 T C -0.266 174.524 174.700 0.150 0.000 1.087 6 T CA -0.874 61.300 62.100 0.123 0.000 1.009 6 T CB 1.710 70.625 68.868 0.078 0.000 1.203 6 T HN 0.361 nan 8.240 nan 0.000 0.518 7 L N 1.542 122.864 121.223 0.166 0.000 2.580 7 L HA 0.400 4.740 4.340 0.000 0.000 0.266 7 L C -0.639 176.261 176.870 0.049 0.000 0.955 7 L CA -0.945 53.953 54.840 0.096 0.000 0.886 7 L CB 2.258 44.370 42.059 0.087 0.000 1.263 7 L HN 0.858 nan 8.230 nan 0.000 0.406 8 Q N 2.122 121.931 119.800 0.015 0.000 2.257 8 Q HA 0.810 5.150 4.340 0.000 0.000 0.255 8 Q C -0.330 175.654 176.000 -0.026 0.000 0.920 8 Q CA -0.646 55.157 55.803 0.000 0.000 0.927 8 Q CB 2.538 31.276 28.738 0.000 0.000 1.229 8 Q HN 0.637 nan 8.270 nan 0.000 0.433 9 G N 1.841 110.622 108.800 -0.032 0.000 2.695 9 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 9 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 9 G C -1.251 173.624 174.900 -0.042 0.000 1.410 9 G CA -1.419 43.652 45.100 -0.049 0.000 0.844 9 G HN 0.713 nan 8.290 nan 0.000 0.478 10 R N -0.304 120.169 120.500 -0.044 0.000 2.490 10 R HA 0.463 4.803 4.340 0.000 0.000 0.280 10 R C -0.624 175.648 176.300 -0.046 0.000 1.077 10 R CA -0.632 55.445 56.100 -0.037 0.000 1.065 10 R CB 1.292 31.572 30.300 -0.032 0.000 1.003 10 R HN 0.119 nan 8.270 nan 0.000 0.470 11 V N 4.214 124.104 119.914 -0.040 0.000 2.370 11 V HA -0.043 4.077 4.120 0.000 0.000 0.257 11 V C 1.276 177.341 176.094 -0.048 0.000 1.064 11 V CA -0.035 62.237 62.300 -0.047 0.000 0.975 11 V CB 1.083 32.885 31.823 -0.036 0.000 1.067 11 V HN 0.810 nan 8.190 nan 0.000 0.485 12 V N 4.328 124.204 119.914 -0.063 0.000 2.719 12 V HA 0.069 4.189 4.120 0.000 0.000 0.252 12 V C 1.003 177.063 176.094 -0.056 0.000 1.065 12 V CA 1.834 64.099 62.300 -0.058 0.000 1.086 12 V CB 0.874 32.654 31.823 -0.071 0.000 0.700 12 V HN 0.786 nan 8.190 nan 0.000 0.467 13 S N -0.840 114.820 115.700 -0.067 0.000 2.564 13 S HA 0.551 5.021 4.470 0.000 0.000 0.274 13 S C -1.538 173.033 174.600 -0.048 0.000 1.124 13 S CA -0.384 57.782 58.200 -0.056 0.000 0.869 13 S CB 1.839 64.997 63.200 -0.069 0.000 1.105 13 S HN 0.442 nan 8.310 nan 0.000 0.472 14 D N 1.722 122.103 120.400 -0.032 0.000 2.934 14 D HA 0.312 4.952 4.640 0.000 0.000 0.249 14 D C -0.573 175.719 176.300 -0.013 0.000 1.293 14 D CA -0.182 53.804 54.000 -0.023 0.000 0.812 14 D CB 0.032 40.819 40.800 -0.022 0.000 1.439 14 D HN 0.570 nan 8.370 nan 0.000 0.555 15 K N 0.879 121.274 120.400 -0.008 0.000 2.562 15 K HA 0.333 4.653 4.320 0.000 0.000 0.201 15 K C 0.321 176.927 176.600 0.010 0.000 1.131 15 K CA -0.244 56.042 56.287 -0.000 0.000 1.059 15 K CB 1.110 33.609 32.500 -0.001 0.000 0.913 15 K HN 0.174 nan 8.250 nan 0.000 0.563 16 M N 1.474 121.083 119.600 0.015 0.000 2.436 16 M HA 0.224 4.704 4.480 0.000 0.000 0.331 16 M C -0.435 175.884 176.300 0.032 0.000 1.135 16 M CA -0.516 54.803 55.300 0.031 0.000 0.987 16 M CB 1.895 34.525 32.600 0.049 0.000 1.687 16 M HN -0.010 nan 8.290 nan 0.000 0.445 17 E N 3.206 123.429 120.200 0.037 0.000 2.463 17 E HA -0.064 4.286 4.350 0.000 0.000 0.248 17 E C -0.005 176.629 176.600 0.056 0.000 1.106 17 E CA 0.540 56.963 56.400 0.038 0.000 0.946 17 E CB 0.119 29.843 29.700 0.040 0.000 0.971 17 E HN 0.567 nan 8.360 nan 0.000 0.478 18 K N 0.342 120.759 120.400 0.027 0.000 3.443 18 K HA -0.207 4.113 4.320 0.000 0.000 0.323 18 K C 0.169 176.783 176.600 0.023 0.000 0.757 18 K CA 1.422 57.707 56.287 -0.002 0.000 1.417 18 K CB -1.100 31.436 32.500 0.061 0.000 1.338 18 K HN 0.400 nan 8.250 nan 0.000 0.459 19 S N 0.476 116.231 115.700 0.091 0.000 2.576 19 S HA 0.479 4.949 4.470 0.000 0.000 0.276 19 S C -0.041 174.590 174.600 0.051 0.000 1.339 19 S CA -0.198 58.070 58.200 0.113 0.000 1.039 19 S CB 1.029 64.304 63.200 0.124 0.000 0.902 19 S HN 0.253 nan 8.310 nan 0.000 0.516 20 I N 1.499 122.096 120.570 0.045 0.000 2.913 20 I HA 0.386 4.556 4.170 0.000 0.000 0.302 20 I C -1.241 174.842 176.117 -0.057 0.000 1.246 20 I CA -0.468 60.827 61.300 -0.009 0.000 1.010 20 I CB 2.223 40.215 38.000 -0.012 0.000 1.259 20 I HN 0.376 nan 8.210 nan 0.000 0.434 21 V N 5.618 125.461 119.914 -0.119 0.000 2.459 21 V HA 0.718 4.838 4.120 0.000 0.000 0.295 21 V C -0.607 175.396 176.094 -0.153 0.000 1.029 21 V CA -0.745 61.420 62.300 -0.226 0.000 0.874 21 V CB 1.605 33.252 31.823 -0.293 0.000 0.985 21 V HN 0.402 nan 8.190 nan 0.000 0.438 22 V N 2.590 122.408 119.914 -0.161 0.000 2.876 22 V HA 0.876 4.996 4.120 0.000 0.000 0.312 22 V C 0.113 176.127 176.094 -0.134 0.000 1.085 22 V CA -0.628 61.598 62.300 -0.123 0.000 0.945 22 V CB 2.073 33.835 31.823 -0.102 0.000 1.017 22 V HN 1.061 nan 8.190 nan 0.000 0.428 23 A N 4.113 126.870 122.820 -0.104 0.000 2.324 23 A HA 0.960 5.280 4.320 0.000 0.000 0.330 23 A C -1.090 176.438 177.584 -0.094 0.000 1.165 23 A CA -0.417 51.563 52.037 -0.096 0.000 0.813 23 A CB 0.826 19.784 19.000 -0.070 0.000 1.197 23 A HN 0.681 nan 8.150 nan 0.000 0.484 24 I N 1.871 122.381 120.570 -0.100 0.000 2.497 24 I HA 0.238 4.408 4.170 0.000 0.000 0.284 24 I C 0.050 176.115 176.117 -0.088 0.000 1.060 24 I CA 0.026 61.266 61.300 -0.100 0.000 1.071 24 I CB 1.838 39.761 38.000 -0.128 0.000 1.216 24 I HN 0.757 nan 8.210 nan 0.000 0.442 25 E N 6.168 126.315 120.200 -0.088 0.000 2.369 25 E HA 0.725 5.075 4.350 0.000 0.000 0.255 25 E C -0.442 176.070 176.600 -0.146 0.000 1.172 25 E CA -0.858 55.490 56.400 -0.088 0.000 0.932 25 E CB 0.883 30.537 29.700 -0.078 0.000 1.040 25 E HN 0.542 nan 8.360 nan 0.000 0.454 26 R N 0.037 120.446 120.500 -0.152 0.000 4.200 26 R HA 0.164 4.504 4.340 0.000 0.000 0.288 26 R C -1.354 174.935 176.300 -0.018 0.000 1.035 26 R CA -0.600 55.385 56.100 -0.193 0.000 1.305 26 R CB -0.582 29.663 30.300 -0.091 0.000 1.269 26 R HN 0.171 nan 8.270 nan 0.000 0.508 27 F N 1.721 121.725 119.950 0.090 0.000 2.532 27 F HA 0.505 5.032 4.527 0.000 0.000 0.323 27 F C 0.920 176.817 175.800 0.162 0.000 1.234 27 F CA -0.822 57.272 58.000 0.155 0.000 1.323 27 F CB 0.667 39.803 39.000 0.227 0.000 1.183 27 F HN 0.337 nan 8.300 nan 0.000 0.589 28 V N 1.501 121.638 119.914 0.373 0.000 2.818 28 V HA 0.183 4.303 4.120 0.000 0.000 0.283 28 V C -0.701 175.270 176.094 -0.204 0.000 1.366 28 V CA -1.273 61.087 62.300 0.101 0.000 0.934 28 V CB 1.274 33.117 31.823 0.033 0.000 1.100 28 V HN 0.814 nan 8.190 nan 0.000 0.447 29 K N 6.194 126.192 120.400 -0.671 0.000 2.466 29 K HA 0.046 4.366 4.320 0.000 0.000 0.278 29 K C 0.151 176.535 176.600 -0.359 0.000 1.048 29 K CA -0.066 55.623 56.287 -0.996 0.000 1.088 29 K CB 0.177 32.059 32.500 -1.031 0.000 0.884 29 K HN 0.904 nan 8.250 nan 0.000 0.478 30 H N 6.714 125.612 119.070 -0.285 0.000 3.004 30 H HA 0.018 4.574 4.556 0.000 0.000 0.316 30 H C -1.855 173.360 175.328 -0.188 0.000 1.014 30 H CA -1.620 54.332 56.048 -0.160 0.000 1.454 30 H CB 1.097 30.837 29.762 -0.037 0.000 1.472 30 H HN 0.545 nan 8.280 nan 0.000 0.571 31 P HA 0.005 nan 4.420 nan 0.000 0.301 31 P C 0.652 177.945 177.300 -0.012 0.000 1.560 31 P CA 0.757 63.822 63.100 -0.059 0.000 0.784 31 P CB -0.319 31.300 31.700 -0.135 0.000 1.715 32 I N -3.909 116.670 120.570 0.014 0.000 4.286 32 I HA -0.031 4.139 4.170 0.000 0.000 0.392 32 I C 0.201 176.259 176.117 -0.098 0.000 0.701 32 I CA 0.089 61.307 61.300 -0.138 0.000 1.361 32 I CB -0.003 37.798 38.000 -0.332 0.000 3.324 32 I HN -0.212 nan 8.210 nan 0.000 0.963 33 Y N 0.357 120.588 120.300 -0.115 0.000 2.445 33 Y HA 0.364 4.914 4.550 0.000 0.000 0.247 33 Y C 1.925 177.778 175.900 -0.077 0.000 1.129 33 Y CA 0.222 58.201 58.100 -0.202 0.000 1.251 33 Y CB 1.260 39.423 38.460 -0.494 0.000 1.176 33 Y HN 0.318 nan 8.280 nan 0.000 0.522 34 G N 1.562 110.417 108.800 0.091 0.000 3.548 34 G HA2 -0.470 3.490 3.960 0.000 0.000 0.224 34 G HA3 -0.470 3.490 3.960 0.000 0.000 0.224 34 G C 0.490 175.371 174.900 -0.031 0.000 1.351 34 G CA 0.537 45.644 45.100 0.011 0.000 0.905 34 G HN 0.296 nan 8.290 nan 0.000 0.561 35 K N 1.369 121.828 120.400 0.099 0.000 2.464 35 K HA 0.087 4.407 4.320 0.000 0.000 0.265 35 K C -0.482 176.181 176.600 0.105 0.000 1.055 35 K CA 0.306 56.681 56.287 0.146 0.000 1.161 35 K CB -0.533 32.038 32.500 0.118 0.000 0.804 35 K HN 0.189 nan 8.250 nan 0.000 0.486 36 F N 6.763 126.730 119.950 0.028 0.000 2.423 36 F HA 0.259 4.786 4.527 0.000 0.000 0.356 36 F C 0.231 176.043 175.800 0.020 0.000 1.170 36 F CA -0.506 57.513 58.000 0.032 0.000 1.163 36 F CB -0.075 38.910 39.000 -0.026 0.000 1.318 36 F HN 0.297 nan 8.300 nan 0.000 0.569 37 I N 3.754 124.435 120.570 0.184 0.000 2.441 37 I HA 0.139 4.309 4.170 0.000 0.000 0.287 37 I C 0.551 176.814 176.117 0.244 0.000 1.049 37 I CA -0.628 60.774 61.300 0.169 0.000 1.381 37 I CB 0.624 38.706 38.000 0.138 0.000 1.409 37 I HN 0.324 nan 8.210 nan 0.000 0.523 38 K N 6.841 127.411 120.400 0.282 0.000 2.316 38 K HA 0.296 4.616 4.320 0.000 0.000 0.289 38 K C -0.635 176.070 176.600 0.174 0.000 1.070 38 K CA -0.374 56.134 56.287 0.368 0.000 0.928 38 K CB 0.665 33.440 32.500 0.460 0.000 1.039 38 K HN 0.479 nan 8.250 nan 0.000 0.480 39 R N 1.471 122.041 120.500 0.117 0.000 2.732 39 R HA 0.430 4.770 4.340 0.000 0.000 0.278 39 R C -0.855 175.454 176.300 0.016 0.000 0.976 39 R CA -0.303 55.829 56.100 0.053 0.000 0.963 39 R CB 1.771 32.090 30.300 0.032 0.000 1.150 39 R HN 0.533 nan 8.270 nan 0.000 0.478 40 T N 1.219 115.774 114.554 0.001 0.000 2.856 40 T HA 0.536 4.886 4.350 0.000 0.000 0.283 40 T C -0.851 173.826 174.700 -0.038 0.000 1.008 40 T CA -0.590 61.496 62.100 -0.024 0.000 0.997 40 T CB 1.709 70.566 68.868 -0.020 0.000 0.992 40 T HN 0.455 nan 8.240 nan 0.000 0.454 41 T N 3.404 117.920 114.554 -0.064 0.000 2.840 41 T HA 0.394 4.744 4.350 0.000 0.000 0.287 41 T C -0.365 174.272 174.700 -0.105 0.000 0.991 41 T CA -0.865 61.188 62.100 -0.077 0.000 0.964 41 T CB 1.091 69.902 68.868 -0.094 0.000 0.954 41 T HN 0.350 nan 8.240 nan 0.000 0.438 42 K N 2.613 122.963 120.400 -0.085 0.000 2.201 42 K HA 0.602 4.922 4.320 0.000 0.000 0.278 42 K C -1.009 175.530 176.600 -0.101 0.000 1.027 42 K CA -0.795 55.428 56.287 -0.105 0.000 0.909 42 K CB 1.003 33.451 32.500 -0.086 0.000 1.062 42 K HN 0.199 nan 8.250 nan 0.000 0.465 43 L N 2.355 123.480 121.223 -0.163 0.000 2.370 43 L HA 0.286 4.626 4.340 0.000 0.000 0.266 43 L C -0.915 175.908 176.870 -0.078 0.000 1.002 43 L CA -0.656 54.108 54.840 -0.127 0.000 0.818 43 L CB 1.630 43.434 42.059 -0.425 0.000 1.325 43 L HN 0.550 nan 8.230 nan 0.000 0.418 44 H N 1.720 120.743 119.070 -0.077 0.000 2.741 44 H HA 0.478 5.035 4.556 0.000 0.000 0.261 44 H C -0.093 175.271 175.328 0.061 0.000 1.365 44 H CA -0.563 55.485 56.048 -0.001 0.000 1.266 44 H CB 0.193 29.967 29.762 0.020 0.000 1.485 44 H HN 0.207 nan 8.280 nan 0.000 0.529 45 V N 1.087 121.078 119.914 0.130 0.000 3.441 45 V HA 0.016 4.136 4.120 0.000 0.000 0.300 45 V C 0.459 176.683 176.094 0.217 0.000 1.091 45 V CA -0.399 62.013 62.300 0.187 0.000 1.099 45 V CB 0.561 32.457 31.823 0.122 0.000 1.138 45 V HN 0.710 nan 8.190 nan 0.000 0.471 46 H N 0.957 120.092 119.070 0.108 0.000 2.638 46 H HA 0.435 4.991 4.556 0.000 0.000 0.317 46 H C -1.063 174.298 175.328 0.056 0.000 1.006 46 H CA -0.779 55.315 56.048 0.077 0.000 1.222 46 H CB 0.759 30.566 29.762 0.075 0.000 1.419 46 H HN 0.638 nan 8.280 nan 0.000 0.489 47 D N 4.526 124.752 120.400 -0.291 0.000 2.485 47 D HA 0.078 4.718 4.640 0.000 0.000 0.256 47 D C 0.924 176.996 176.300 -0.381 0.000 1.141 47 D CA -0.248 53.591 54.000 -0.268 0.000 0.942 47 D CB 0.448 41.183 40.800 -0.109 0.000 1.003 47 D HN 0.646 nan 8.370 nan 0.000 0.507 48 E N 2.118 121.979 120.200 -0.564 0.000 2.026 48 E HA -0.206 4.144 4.350 0.000 0.000 0.206 48 E C 0.715 177.233 176.600 -0.136 0.000 1.028 48 E CA 1.059 57.255 56.400 -0.341 0.000 0.845 48 E CB 0.139 29.735 29.700 -0.174 0.000 0.772 48 E HN 0.469 nan 8.360 nan 0.000 0.462 49 N N 1.353 119.996 118.700 -0.094 0.000 2.515 49 N HA -0.076 4.664 4.740 0.000 0.000 0.191 49 N C -0.313 175.168 175.510 -0.048 0.000 1.182 49 N CA 0.453 53.472 53.050 -0.051 0.000 0.879 49 N CB -0.381 38.086 38.487 -0.034 0.000 0.984 49 N HN 0.217 nan 8.380 nan 0.000 0.453 50 N N 0.508 119.168 118.700 -0.066 0.000 2.681 50 N HA -0.242 4.498 4.740 0.000 0.000 0.250 50 N C 0.689 176.178 175.510 -0.036 0.000 1.133 50 N CA 1.086 54.107 53.050 -0.048 0.000 0.732 50 N CB -1.359 37.110 38.487 -0.031 0.000 1.107 50 N HN 0.632 nan 8.380 nan 0.000 0.559 51 E N -1.140 119.037 120.200 -0.038 0.000 2.331 51 E HA -0.184 4.166 4.350 0.000 0.000 0.199 51 E C 0.842 177.429 176.600 -0.022 0.000 1.008 51 E CA 1.176 57.560 56.400 -0.026 0.000 0.843 51 E CB -0.324 29.361 29.700 -0.025 0.000 0.761 51 E HN 0.685 nan 8.360 nan 0.000 0.507 52 C N -0.405 118.880 119.300 -0.026 0.000 2.454 52 C HA 0.867 5.327 4.460 0.000 0.000 0.336 52 C C 0.759 175.737 174.990 -0.020 0.000 1.189 52 C CA -0.095 58.911 59.018 -0.021 0.000 1.877 52 C CB 1.251 28.979 27.740 -0.020 0.000 2.348 52 C HN 0.269 nan 8.230 nan 0.000 0.508 53 G N 1.053 109.843 108.800 -0.018 0.000 3.217 53 G HA2 0.618 4.578 3.960 0.000 0.000 0.213 53 G HA3 0.618 4.578 3.960 0.000 0.000 0.213 53 G C -1.035 173.854 174.900 -0.019 0.000 1.294 53 G CA -0.892 44.198 45.100 -0.017 0.000 0.987 53 G HN 1.088 nan 8.290 nan 0.000 0.584 54 I N -0.120 120.439 120.570 -0.018 0.000 2.581 54 I HA 0.436 4.606 4.170 0.000 0.000 0.288 54 I C 1.416 177.522 176.117 -0.018 0.000 1.047 54 I CA 1.272 62.560 61.300 -0.020 0.000 1.374 54 I CB 1.275 39.263 38.000 -0.019 0.000 1.423 54 I HN 1.118 nan 8.210 nan 0.000 0.549 55 G N 4.451 113.239 108.800 -0.020 0.000 2.267 55 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 55 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 55 G C -0.030 174.860 174.900 -0.016 0.000 0.998 55 G CA 0.280 45.370 45.100 -0.017 0.000 0.620 55 G HN 0.681 nan 8.290 nan 0.000 0.529 56 D N 0.417 120.807 120.400 -0.017 0.000 2.450 56 D HA 0.384 5.024 4.640 0.000 0.000 0.247 56 D C 0.832 177.122 176.300 -0.016 0.000 1.162 56 D CA 0.074 54.065 54.000 -0.015 0.000 0.879 56 D CB 1.444 42.236 40.800 -0.014 0.000 1.163 56 D HN 0.141 nan 8.370 nan 0.000 0.472 57 V N 4.004 123.910 119.914 -0.013 0.000 1.973 57 V HA 0.035 4.155 4.120 0.000 0.000 0.255 57 V C 0.437 176.526 176.094 -0.009 0.000 1.605 57 V CA -0.409 61.883 62.300 -0.013 0.000 1.542 57 V CB -0.822 30.994 31.823 -0.011 0.000 1.504 57 V HN 0.387 nan 8.190 nan 0.000 0.505 58 V N 0.719 120.627 119.914 -0.009 0.000 2.834 58 V HA 0.571 4.691 4.120 0.000 0.000 0.301 58 V C 0.026 176.125 176.094 0.008 0.000 1.066 58 V CA -0.561 61.739 62.300 -0.000 0.000 1.052 58 V CB 1.690 33.512 31.823 -0.000 0.000 1.021 58 V HN 0.748 nan 8.190 nan 0.000 0.480 59 E N 4.109 124.323 120.200 0.023 0.000 2.207 59 E HA 0.671 5.021 4.350 0.000 0.000 0.270 59 E C -1.082 175.563 176.600 0.076 0.000 0.927 59 E CA -0.921 55.505 56.400 0.042 0.000 0.799 59 E CB 2.081 31.803 29.700 0.038 0.000 1.172 59 E HN 0.903 nan 8.360 nan 0.000 0.404 60 I N -0.339 120.309 120.570 0.130 0.000 3.467 60 I HA 0.675 4.845 4.170 0.000 0.000 0.314 60 I C -1.562 174.727 176.117 0.286 0.000 1.177 60 I CA -1.239 60.183 61.300 0.203 0.000 0.943 60 I CB 1.332 39.491 38.000 0.266 0.000 1.338 60 I HN 0.824 nan 8.210 nan 0.000 0.482 61 R N 0.318 120.985 120.500 0.278 0.000 2.707 61 R HA 0.546 4.886 4.340 0.000 0.000 0.272 61 R C -1.002 175.077 176.300 -0.370 0.000 1.011 61 R CA -0.739 55.390 56.100 0.048 0.000 0.893 61 R CB 1.342 31.621 30.300 -0.036 0.000 1.233 61 R HN 0.730 nan 8.270 nan 0.000 0.464 62 E N 1.127 120.605 120.200 -1.203 0.000 2.404 62 E HA 0.297 4.647 4.350 0.000 0.000 0.261 62 E C -0.416 175.785 176.600 -0.665 0.000 1.074 62 E CA -0.026 55.400 56.400 -1.623 0.000 0.917 62 E CB 0.736 29.514 29.700 -1.536 0.000 0.965 62 E HN 0.783 nan 8.360 nan 0.000 0.433 63 C N 2.151 121.155 119.300 -0.493 0.000 3.166 63 C HA 0.522 4.982 4.460 0.000 0.000 0.377 63 C C -0.332 174.558 174.990 -0.166 0.000 2.575 63 C CA -1.076 57.798 59.018 -0.240 0.000 1.180 63 C CB 0.449 28.105 27.740 -0.140 0.000 2.963 63 C HN 0.886 nan 8.230 nan 0.000 0.427 64 R N 2.197 122.635 120.500 -0.102 0.000 2.491 64 R HA 0.360 4.700 4.340 0.000 0.000 0.283 64 R C -2.166 174.099 176.300 -0.057 0.000 1.072 64 R CA -0.698 55.358 56.100 -0.073 0.000 1.048 64 R CB 0.625 30.890 30.300 -0.058 0.000 0.983 64 R HN 0.641 nan 8.270 nan 0.000 0.450 65 P HA -0.009 nan 4.420 nan 0.000 0.264 65 P C -0.133 177.146 177.300 -0.036 0.000 1.229 65 P CA 0.198 63.286 63.100 -0.020 0.000 0.780 65 P CB 0.496 32.189 31.700 -0.012 0.000 0.808 66 L N 2.129 123.324 121.223 -0.046 0.000 2.492 66 L HA 0.196 4.536 4.340 0.000 0.000 0.223 66 L C 1.343 178.176 176.870 -0.062 0.000 1.132 66 L CA 0.950 55.736 54.840 -0.091 0.000 0.850 66 L CB -0.638 41.306 42.059 -0.191 0.000 0.966 66 L HN 0.460 nan 8.230 nan 0.000 0.454 67 S N -1.981 113.701 115.700 -0.031 0.000 2.653 67 S HA 0.246 4.716 4.470 0.000 0.000 0.264 67 S C -1.374 173.214 174.600 -0.019 0.000 1.070 67 S CA -0.991 57.196 58.200 -0.022 0.000 0.885 67 S CB 0.443 63.633 63.200 -0.017 0.000 1.157 67 S HN 0.051 nan 8.310 nan 0.000 0.479 68 K N 1.684 122.066 120.400 -0.030 0.000 2.485 68 K HA 0.222 4.542 4.320 0.000 0.000 0.277 68 K C 1.151 177.690 176.600 -0.101 0.000 0.990 68 K CA 1.137 57.392 56.287 -0.054 0.000 0.994 68 K CB 0.107 32.574 32.500 -0.056 0.000 0.906 68 K HN 1.052 nan 8.250 nan 0.000 0.488 69 T N -1.389 113.086 114.554 -0.132 0.000 9.351 69 T HA -0.320 4.030 4.350 0.000 0.000 0.379 69 T C 0.110 174.754 174.700 -0.094 0.000 1.718 69 T CA 1.843 63.792 62.100 -0.252 0.000 2.622 69 T CB -1.094 67.324 68.868 -0.750 0.000 2.809 69 T HN 0.683 nan 8.240 nan 0.000 1.195 70 K N 0.572 120.974 120.400 0.003 0.000 2.292 70 K HA 0.632 4.952 4.320 0.000 0.000 0.270 70 K C 0.051 176.726 176.600 0.125 0.000 1.062 70 K CA -0.076 56.275 56.287 0.107 0.000 0.916 70 K CB 0.857 33.406 32.500 0.082 0.000 1.166 70 K HN 0.173 nan 8.250 nan 0.000 0.458 71 S N 3.105 118.959 115.700 0.255 0.000 2.904 71 S HA 0.171 4.641 4.470 0.000 0.000 0.260 71 S C -1.511 173.205 174.600 0.193 0.000 1.000 71 S CA -0.591 57.730 58.200 0.201 0.000 1.274 71 S CB 0.244 63.556 63.200 0.186 0.000 1.196 71 S HN 0.532 nan 8.310 nan 0.000 0.678 72 W N 1.492 122.820 121.300 0.046 0.000 2.736 72 W HA 0.621 5.281 4.660 0.000 0.000 0.335 72 W C -0.318 176.251 176.519 0.082 0.000 1.059 72 W CA -0.505 56.871 57.345 0.053 0.000 1.226 72 W CB 1.057 30.546 29.460 0.049 0.000 1.416 72 W HN -0.213 nan 8.180 nan 0.000 0.505 73 T N 4.551 119.252 114.554 0.245 0.000 2.823 73 T HA 0.324 4.674 4.350 0.000 0.000 0.279 73 T C -0.632 174.166 174.700 0.163 0.000 0.998 73 T CA -0.693 61.529 62.100 0.204 0.000 0.994 73 T CB 0.980 69.936 68.868 0.146 0.000 0.960 73 T HN 0.350 nan 8.240 nan 0.000 0.448 74 L N 6.149 127.444 121.223 0.121 0.000 2.418 74 L HA 0.219 4.559 4.340 0.000 0.000 0.274 74 L C 1.071 177.972 176.870 0.053 0.000 1.135 74 L CA 0.220 55.106 54.840 0.078 0.000 0.870 74 L CB 0.231 42.310 42.059 0.034 0.000 1.154 74 L HN 0.652 nan 8.230 nan 0.000 0.462 75 V N 4.403 124.349 119.914 0.054 0.000 2.326 75 V HA 0.246 4.366 4.120 0.000 0.000 0.237 75 V C 0.953 177.061 176.094 0.023 0.000 1.044 75 V CA 0.618 62.940 62.300 0.037 0.000 1.035 75 V CB -0.663 31.183 31.823 0.039 0.000 0.675 75 V HN 0.982 nan 8.190 nan 0.000 0.470 76 R N -0.471 120.042 120.500 0.022 0.000 2.855 76 R HA 0.713 5.053 4.340 0.000 0.000 0.266 76 R C -1.818 174.488 176.300 0.011 0.000 1.034 76 R CA -0.664 55.444 56.100 0.013 0.000 0.944 76 R CB 2.083 32.389 30.300 0.011 0.000 1.219 76 R HN 0.058 nan 8.270 nan 0.000 0.474 77 V N 3.040 122.957 119.914 0.005 0.000 2.334 77 V HA 0.136 4.256 4.120 0.000 0.000 0.267 77 V C 1.078 177.173 176.094 0.002 0.000 1.040 77 V CA -0.651 61.650 62.300 0.002 0.000 0.866 77 V CB 1.196 33.017 31.823 -0.003 0.000 1.019 77 V HN 0.732 nan 8.190 nan 0.000 0.468 78 V N 2.840 122.756 119.914 0.002 0.000 3.078 78 V HA 0.007 4.127 4.120 0.000 0.000 0.265 78 V C 0.771 176.864 176.094 -0.001 0.000 1.122 78 V CA 1.132 63.433 62.300 0.002 0.000 1.141 78 V CB -0.752 31.072 31.823 0.001 0.000 0.735 78 V HN 0.958 nan 8.190 nan 0.000 0.498 79 E N -0.361 119.837 120.200 -0.003 0.000 2.415 79 E HA 0.308 4.659 4.350 0.000 0.000 0.302 79 E C 0.366 176.963 176.600 -0.005 0.000 0.907 79 E CA -0.534 55.864 56.400 -0.004 0.000 0.798 79 E CB 1.032 30.729 29.700 -0.005 0.000 1.315 79 E HN 0.137 nan 8.360 nan 0.000 0.396 80 K N 2.838 123.236 120.400 -0.004 0.000 2.585 80 K HA 0.350 4.670 4.320 0.000 0.000 0.194 80 K C 0.174 176.770 176.600 -0.006 0.000 1.037 80 K CA 0.679 56.963 56.287 -0.005 0.000 0.964 80 K CB -0.618 31.880 32.500 -0.004 0.000 0.787 80 K HN 0.739 nan 8.250 nan 0.000 0.488 81 A N -0.779 122.037 122.820 -0.006 0.000 2.416 81 A HA -0.077 4.243 4.320 0.000 0.000 0.679 81 A C 0.148 177.728 177.584 -0.006 0.000 0.152 81 A CA 0.075 52.108 52.037 -0.007 0.000 0.074 81 A CB -1.504 17.491 19.000 -0.009 0.000 3.935 81 A HN 0.564 nan 8.150 nan 0.000 0.542 82 V N 4.248 124.159 119.914 -0.005 0.000 2.953 82 V HA 0.248 4.368 4.120 0.000 0.000 0.304 82 V C 0.878 176.969 176.094 -0.004 0.000 1.138 82 V CA 0.678 62.976 62.300 -0.004 0.000 1.266 82 V CB 0.231 32.052 31.823 -0.003 0.000 0.923 82 V HN 0.927 nan 8.190 nan 0.000 0.505 83 L N 0.000 121.221 121.223 -0.003 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 83 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000