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 2b9n_1_D DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGMEIMSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRMILGKCRA TVGEVGNGGR TDKPFVKAGN DATA SEQUENCE KHHKMKAXXX XXPNVRGVAM NAVDHPFG 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 175.900 176.000 -0.166 0.000 1.003 60 Q CA 0.000 55.656 55.803 -0.246 0.000 1.022 60 Q CB 0.000 28.641 28.738 -0.162 0.000 1.108 61 Y N 1.926 122.222 120.300 -0.007 0.000 3.010 61 Y HA -0.339 4.211 4.550 -0.000 0.000 0.208 61 Y C 0.940 176.825 175.900 -0.025 0.000 1.265 61 Y CA 1.380 59.472 58.100 -0.014 0.000 0.797 61 Y CB -0.694 37.759 38.460 -0.013 0.000 1.228 61 Y HN 0.568 nan 8.280 nan 0.000 0.393 62 R N -0.415 120.140 120.500 0.091 0.000 2.741 62 R HA 0.589 4.929 4.340 0.000 0.000 0.276 62 R C -1.457 174.845 176.300 0.003 0.000 1.028 62 R CA -0.775 55.339 56.100 0.023 0.000 0.865 62 R CB 0.545 30.828 30.300 -0.029 0.000 1.268 62 R HN 0.160 nan 8.270 nan 0.000 0.475 63 I N -0.019 120.541 120.570 -0.017 0.000 4.787 63 I HA 0.557 4.727 4.170 0.000 0.000 0.181 63 I C 1.031 177.135 176.117 -0.022 0.000 1.094 63 I CA -0.046 61.248 61.300 -0.010 0.000 1.670 63 I CB -0.035 37.955 38.000 -0.017 0.000 1.325 63 I HN 0.845 nan 8.210 nan 0.000 0.439 64 I N -2.451 118.125 120.570 0.009 0.000 1.285 64 I HA 0.061 4.231 4.170 0.000 0.000 0.312 64 I C -0.464 175.712 176.117 0.098 0.000 1.786 64 I CA -0.487 60.831 61.300 0.029 0.000 2.822 64 I CB -0.619 37.383 38.000 0.004 0.000 1.934 64 I HN 0.364 nan 8.210 nan 0.000 0.593 65 D N 0.878 121.370 120.400 0.153 0.000 2.478 65 D HA 0.644 5.284 4.640 0.000 0.000 0.263 65 D C -0.608 175.879 176.300 0.311 0.000 1.153 65 D CA -0.128 53.991 54.000 0.198 0.000 1.038 65 D CB 2.229 43.136 40.800 0.179 0.000 1.120 65 D HN 0.870 nan 8.370 nan 0.000 0.564 66 F N 0.530 120.515 119.950 0.058 0.000 3.501 66 F HA 0.129 4.656 4.527 0.000 0.000 0.495 66 F C -1.693 174.130 175.800 0.038 0.000 0.711 66 F CA -0.642 57.387 58.000 0.048 0.000 1.453 66 F CB -0.678 38.347 39.000 0.042 0.000 2.946 66 F HN 0.440 nan 8.300 nan 0.000 0.637 67 K N 1.454 121.652 120.400 -0.336 0.000 1.238 67 K HA 0.094 4.414 4.320 0.000 0.000 1.024 67 K C -1.814 174.697 176.600 -0.148 0.000 0.671 67 K CA -0.427 55.615 56.287 -0.409 0.000 0.808 67 K CB -1.059 31.058 32.500 -0.638 0.000 3.370 67 K HN 0.514 nan 8.250 nan 0.000 0.156 68 R N 1.455 121.898 120.500 -0.094 0.000 2.500 68 R HA 0.656 4.996 4.340 0.000 0.000 0.275 68 R C 0.161 176.437 176.300 -0.039 0.000 1.051 68 R CA -0.292 55.799 56.100 -0.015 0.000 1.088 68 R CB 0.459 30.788 30.300 0.049 0.000 1.063 68 R HN 0.667 nan 8.270 nan 0.000 0.511 69 D N -0.011 120.375 120.400 -0.025 0.000 2.738 69 D HA -0.013 4.627 4.640 0.000 0.000 0.345 69 D C -1.019 175.261 176.300 -0.033 0.000 1.465 69 D CA -0.088 53.893 54.000 -0.032 0.000 0.935 69 D CB 0.347 41.122 40.800 -0.040 0.000 1.543 69 D HN 0.546 nan 8.370 nan 0.000 0.399 70 K N 0.863 121.238 120.400 -0.040 0.000 2.425 70 K HA 0.647 4.967 4.320 0.000 0.000 0.259 70 K C -0.909 175.686 176.600 -0.008 0.000 0.978 70 K CA -0.502 55.748 56.287 -0.061 0.000 0.883 70 K CB 2.532 34.942 32.500 -0.149 0.000 1.110 70 K HN -0.361 nan 8.250 nan 0.000 0.436 71 D N 1.167 121.576 120.400 0.014 0.000 2.658 71 D HA 0.500 5.140 4.640 0.000 0.000 0.243 71 D C 0.946 177.275 176.300 0.049 0.000 1.159 71 D CA 0.522 54.556 54.000 0.056 0.000 1.084 71 D CB 1.052 41.873 40.800 0.035 0.000 1.227 71 D HN 0.626 nan 8.370 nan 0.000 0.636 72 G N -0.411 108.416 108.800 0.044 0.000 2.238 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.270 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.270 72 G C 0.405 175.344 174.900 0.066 0.000 0.977 72 G CA 0.931 46.053 45.100 0.038 0.000 0.639 72 G HN 0.425 nan 8.290 nan 0.000 0.544 73 I N 2.456 123.098 120.570 0.121 0.000 2.754 73 I HA 0.285 4.455 4.170 0.000 0.000 0.285 73 I C -1.651 174.559 176.117 0.155 0.000 1.166 73 I CA -2.023 59.414 61.300 0.228 0.000 1.417 73 I CB 0.662 38.982 38.000 0.535 0.000 1.382 73 I HN -0.065 nan 8.210 nan 0.000 0.588 74 P HA 0.147 nan 4.420 nan 0.000 0.287 74 P C -0.263 176.952 177.300 -0.142 0.000 1.307 74 P CA -0.213 62.889 63.100 0.003 0.000 0.777 74 P CB 0.878 32.590 31.700 0.021 0.000 0.883 75 G N 4.328 113.020 108.800 -0.179 0.000 2.393 75 G HA2 0.316 4.276 3.960 0.000 0.000 0.311 75 G HA3 0.316 4.276 3.960 0.000 0.000 0.311 75 G C -0.255 174.534 174.900 -0.186 0.000 1.067 75 G CA -0.498 44.432 45.100 -0.284 0.000 1.000 75 G HN 0.388 nan 8.290 nan 0.000 0.422 76 R N 2.743 123.127 120.500 -0.193 0.000 2.393 76 R HA 0.250 4.590 4.340 0.000 0.000 0.315 76 R C -0.296 175.933 176.300 -0.119 0.000 0.952 76 R CA -0.731 55.297 56.100 -0.120 0.000 0.842 76 R CB 2.031 32.282 30.300 -0.083 0.000 1.163 76 R HN 0.312 nan 8.270 nan 0.000 0.450 77 V N 5.613 125.467 119.914 -0.099 0.000 2.427 77 V HA -0.135 3.985 4.120 0.000 0.000 0.240 77 V C 1.732 177.770 176.094 -0.092 0.000 1.128 77 V CA 0.921 63.162 62.300 -0.097 0.000 1.262 77 V CB -0.554 31.218 31.823 -0.085 0.000 1.277 77 V HN 1.025 nan 8.190 nan 0.000 0.482 78 A N 5.049 127.811 122.820 -0.096 0.000 1.879 78 A HA -0.211 4.109 4.320 0.000 0.000 0.234 78 A C 1.169 178.700 177.584 -0.088 0.000 1.742 78 A CA 2.739 54.726 52.037 -0.083 0.000 0.775 78 A CB -0.544 18.402 19.000 -0.090 0.000 0.849 78 A HN 1.135 nan 8.150 nan 0.000 0.487 79 T N -5.417 109.062 114.554 -0.125 0.000 2.636 79 T HA 0.386 4.736 4.350 0.000 0.000 0.298 79 T C -0.534 174.056 174.700 -0.183 0.000 1.849 79 T CA -0.146 61.882 62.100 -0.120 0.000 0.963 79 T CB 0.002 68.822 68.868 -0.080 0.000 1.907 79 T HN 1.507 nan 8.240 nan 0.000 0.496 80 I N -0.743 119.738 120.570 -0.148 0.000 2.213 80 I HA 0.520 4.690 4.170 0.000 0.000 0.295 80 I C 0.273 176.331 176.117 -0.098 0.000 1.172 80 I CA -0.105 61.017 61.300 -0.296 0.000 1.443 80 I CB -0.230 37.723 38.000 -0.079 0.000 1.491 80 I HN 0.485 nan 8.210 nan 0.000 0.652 81 E N 4.257 124.334 120.200 -0.206 0.000 2.336 81 E HA 0.104 4.454 4.350 0.000 0.000 0.214 81 E C -0.530 176.074 176.600 0.006 0.000 1.144 81 E CA -0.586 55.760 56.400 -0.090 0.000 1.294 81 E CB -0.571 28.890 29.700 -0.397 0.000 1.263 81 E HN 0.562 nan 8.360 nan 0.000 0.439 82 Y N 1.056 121.315 120.300 -0.068 0.000 3.078 82 Y HA -0.243 4.307 4.550 0.000 0.000 0.381 82 Y C 0.293 176.193 175.900 -0.000 0.000 1.155 82 Y CA 0.573 58.655 58.100 -0.030 0.000 1.574 82 Y CB -0.263 38.183 38.460 -0.024 0.000 1.034 82 Y HN 0.034 nan 8.280 nan 0.000 0.579 83 D N 4.221 124.711 120.400 0.151 0.000 2.738 83 D HA 0.376 5.016 4.640 0.000 0.000 0.237 83 D C -2.897 173.465 176.300 0.102 0.000 1.123 83 D CA -1.948 52.136 54.000 0.139 0.000 0.856 83 D CB 1.978 42.880 40.800 0.170 0.000 1.552 83 D HN 0.158 nan 8.370 nan 0.000 0.480 84 P HA 0.345 nan 4.420 nan 0.000 0.224 84 P C -0.907 176.428 177.300 0.058 0.000 1.784 84 P CA -0.488 62.644 63.100 0.054 0.000 1.198 84 P CB -0.141 31.577 31.700 0.029 0.000 1.654 85 N N 2.569 121.305 118.700 0.060 0.000 1.926 85 N HA -0.013 4.727 4.740 0.000 0.000 0.236 85 N C 0.450 175.989 175.510 0.048 0.000 1.483 85 N CA -0.523 52.564 53.050 0.062 0.000 0.857 85 N CB 0.112 38.641 38.487 0.069 0.000 1.084 85 N HN 0.091 nan 8.380 nan 0.000 0.647 86 R N 0.568 121.096 120.500 0.045 0.000 2.436 86 R HA 0.096 4.436 4.340 0.000 0.000 0.209 86 R C 0.367 176.689 176.300 0.037 0.000 0.593 86 R CA 0.683 56.805 56.100 0.036 0.000 0.818 86 R CB -1.427 28.896 30.300 0.038 0.000 1.400 86 R HN 0.521 nan 8.270 nan 0.000 0.523 87 S N -1.658 114.063 115.700 0.036 0.000 2.929 87 S HA -0.228 4.242 4.470 0.000 0.000 0.271 87 S C 0.478 175.100 174.600 0.036 0.000 1.295 87 S CA 0.881 59.101 58.200 0.032 0.000 1.277 87 S CB -2.199 61.017 63.200 0.026 0.000 1.557 87 S HN 1.193 nan 8.310 nan 0.000 0.666 88 A N 1.395 124.243 122.820 0.046 0.000 2.301 88 A HA 0.694 5.014 4.320 0.000 0.000 0.312 88 A C 0.093 177.706 177.584 0.049 0.000 1.182 88 A CA -0.548 51.518 52.037 0.047 0.000 0.826 88 A CB 0.433 19.472 19.000 0.065 0.000 1.134 88 A HN 0.437 nan 8.150 nan 0.000 0.501 89 N N 2.090 120.804 118.700 0.023 0.000 2.564 89 N HA 0.467 5.207 4.740 0.000 0.000 0.248 89 N C -1.381 174.084 175.510 -0.074 0.000 0.986 89 N CA -0.143 52.908 53.050 0.002 0.000 0.921 89 N CB 1.408 39.906 38.487 0.019 0.000 1.136 89 N HN 0.451 nan 8.380 nan 0.000 0.509 90 I N 1.087 121.616 120.570 -0.069 0.000 2.910 90 I HA 0.690 4.860 4.170 0.000 0.000 0.310 90 I C -0.138 175.834 176.117 -0.241 0.000 1.043 90 I CA -1.145 60.088 61.300 -0.111 0.000 1.053 90 I CB 1.893 39.885 38.000 -0.013 0.000 1.242 90 I HN 0.476 nan 8.210 nan 0.000 0.452 91 A N 3.445 126.114 122.820 -0.251 0.000 2.386 91 A HA 0.724 5.044 4.320 0.000 0.000 0.311 91 A C -1.426 175.990 177.584 -0.279 0.000 1.068 91 A CA -0.649 51.197 52.037 -0.319 0.000 0.743 91 A CB 0.826 19.672 19.000 -0.256 0.000 1.258 91 A HN 0.476 nan 8.150 nan 0.000 0.429 92 L N 1.877 122.895 121.223 -0.342 0.000 2.660 92 L HA 0.034 4.374 4.340 0.000 0.000 0.272 92 L C 0.179 177.001 176.870 -0.079 0.000 1.194 92 L CA 0.512 55.256 54.840 -0.160 0.000 0.945 92 L CB -0.499 41.507 42.059 -0.088 0.000 1.212 92 L HN 0.584 nan 8.230 nan 0.000 0.490 93 I N 5.277 125.827 120.570 -0.034 0.000 2.291 93 I HA 0.154 4.324 4.170 0.000 0.000 0.292 93 I C 0.311 176.392 176.117 -0.059 0.000 1.064 93 I CA 0.231 61.485 61.300 -0.077 0.000 1.269 93 I CB -0.194 37.746 38.000 -0.101 0.000 1.418 93 I HN 0.493 nan 8.210 nan 0.000 0.485 94 N N 7.491 126.144 118.700 -0.078 0.000 2.402 94 N HA 0.089 4.829 4.740 0.000 0.000 0.252 94 N C -0.786 174.686 175.510 -0.064 0.000 1.118 94 N CA -0.155 52.881 53.050 -0.024 0.000 0.945 94 N CB 0.548 39.027 38.487 -0.013 0.000 1.147 94 N HN 0.505 nan 8.380 nan 0.000 0.495 95 Y N 0.741 121.044 120.300 0.006 0.000 2.289 95 Y HA 0.127 4.677 4.550 0.000 0.000 0.332 95 Y C 1.593 177.495 175.900 0.002 0.000 1.324 95 Y CA -0.269 57.832 58.100 0.003 0.000 1.478 95 Y CB 0.710 39.173 38.460 0.005 0.000 1.378 95 Y HN 0.542 nan 8.280 nan 0.000 0.558 96 A N 0.494 123.450 122.820 0.226 0.000 1.835 96 A HA -0.245 4.075 4.320 0.000 0.000 0.215 96 A C 1.919 179.556 177.584 0.088 0.000 1.199 96 A CA 2.136 54.242 52.037 0.114 0.000 0.615 96 A CB -0.964 18.095 19.000 0.098 0.000 0.838 96 A HN 0.909 nan 8.150 nan 0.000 0.444 97 D N -1.546 118.903 120.400 0.082 0.000 2.149 97 D HA -0.032 4.608 4.640 0.000 0.000 0.194 97 D C 1.406 177.736 176.300 0.051 0.000 1.001 97 D CA 2.776 56.803 54.000 0.046 0.000 0.849 97 D CB -0.275 40.537 40.800 0.019 0.000 0.939 97 D HN 0.763 nan 8.370 nan 0.000 0.449 98 G N -0.609 108.238 108.800 0.079 0.000 2.421 98 G HA2 -0.193 3.767 3.960 0.000 0.000 0.188 98 G HA3 -0.193 3.767 3.960 0.000 0.000 0.188 98 G C -0.237 174.714 174.900 0.084 0.000 1.001 98 G CA 0.132 45.275 45.100 0.072 0.000 0.693 98 G HN 0.537 nan 8.290 nan 0.000 0.479 99 E N 1.782 122.028 120.200 0.077 0.000 2.452 99 E HA 0.438 4.788 4.350 0.000 0.000 0.261 99 E C 0.037 176.730 176.600 0.155 0.000 0.987 99 E CA 0.257 56.697 56.400 0.067 0.000 0.926 99 E CB 0.947 30.639 29.700 -0.014 0.000 0.934 99 E HN 0.480 nan 8.360 nan 0.000 0.452 100 K N 2.297 122.783 120.400 0.143 0.000 2.296 100 K HA 0.620 4.940 4.320 0.000 0.000 0.243 100 K C -0.285 176.436 176.600 0.202 0.000 1.082 100 K CA -1.125 55.277 56.287 0.191 0.000 0.929 100 K CB 1.461 34.047 32.500 0.144 0.000 1.353 100 K HN 0.397 nan 8.250 nan 0.000 0.536 101 R N 0.758 121.383 120.500 0.208 0.000 4.887 101 R HA 0.039 4.379 4.340 0.000 0.000 0.269 101 R C -1.769 174.685 176.300 0.255 0.000 0.993 101 R CA -0.526 55.705 56.100 0.219 0.000 1.421 101 R CB 0.171 30.601 30.300 0.216 0.000 1.236 101 R HN 0.477 nan 8.270 nan 0.000 0.603 102 Y N 3.454 123.788 120.300 0.056 0.000 2.783 102 Y HA 0.073 4.623 4.550 0.000 0.000 0.359 102 Y C 0.988 176.919 175.900 0.051 0.000 1.220 102 Y CA 0.255 58.380 58.100 0.042 0.000 1.649 102 Y CB -0.160 38.324 38.460 0.040 0.000 1.273 102 Y HN 0.437 nan 8.280 nan 0.000 0.506 103 I N 3.739 124.377 120.570 0.113 0.000 2.783 103 I HA 0.257 4.427 4.170 0.000 0.000 0.312 103 I C 0.012 176.168 176.117 0.066 0.000 0.988 103 I CA -1.213 60.142 61.300 0.092 0.000 1.182 103 I CB 0.670 38.697 38.000 0.046 0.000 1.368 103 I HN 0.321 nan 8.210 nan 0.000 0.511 104 I N 3.835 124.455 120.570 0.084 0.000 3.524 104 I HA -0.172 3.998 4.170 0.000 0.000 0.291 104 I C 0.966 177.107 176.117 0.040 0.000 1.259 104 I CA 0.721 62.073 61.300 0.088 0.000 1.345 104 I CB -0.916 37.152 38.000 0.112 0.000 1.316 104 I HN 0.589 nan 8.210 nan 0.000 0.594 105 A N 1.592 124.433 122.820 0.035 0.000 2.538 105 A HA 0.463 4.782 4.320 0.000 0.000 0.269 105 A C -1.845 175.717 177.584 -0.037 0.000 1.231 105 A CA -0.531 51.492 52.037 -0.023 0.000 0.948 105 A CB -1.009 17.977 19.000 -0.024 0.000 1.110 105 A HN 0.672 nan 8.150 nan 0.000 0.529 106 P HA -0.139 nan 4.420 nan 0.000 0.180 106 P C 0.116 177.383 177.300 -0.055 0.000 1.169 106 P CA 0.599 63.673 63.100 -0.044 0.000 1.228 106 P CB -1.097 30.782 31.700 0.299 0.000 1.668 107 K N 3.307 123.655 120.400 -0.086 0.000 2.463 107 K HA -0.337 3.983 4.320 0.000 0.000 0.248 107 K C 0.646 177.215 176.600 -0.052 0.000 1.085 107 K CA 1.531 57.775 56.287 -0.072 0.000 1.110 107 K CB -0.149 32.310 32.500 -0.068 0.000 0.702 107 K HN 0.567 nan 8.250 nan 0.000 0.420 108 N N 0.767 119.437 118.700 -0.051 0.000 1.641 108 N HA -0.256 4.484 4.740 0.000 0.000 0.192 108 N C -1.087 174.395 175.510 -0.047 0.000 0.900 108 N CA 0.312 53.339 53.050 -0.038 0.000 1.099 108 N CB -0.834 37.640 38.487 -0.023 0.000 1.455 108 N HN 0.597 nan 8.380 nan 0.000 0.487 109 L N 0.245 121.447 121.223 -0.036 0.000 3.701 109 L HA -0.226 4.114 4.340 0.000 0.000 0.574 109 L C 0.076 176.913 176.870 -0.056 0.000 1.049 109 L CA 0.641 55.455 54.840 -0.043 0.000 0.951 109 L CB -1.065 40.967 42.059 -0.045 0.000 1.081 109 L HN 0.342 nan 8.230 nan 0.000 0.729 110 K N 1.593 121.966 120.400 -0.045 0.000 2.518 110 K HA 0.073 4.393 4.320 0.000 0.000 0.276 110 K C 1.623 178.190 176.600 -0.054 0.000 0.974 110 K CA -0.007 56.253 56.287 -0.045 0.000 0.986 110 K CB 0.747 33.230 32.500 -0.029 0.000 0.901 110 K HN 0.232 nan 8.250 nan 0.000 0.497 111 V N 2.471 122.351 119.914 -0.056 0.000 2.300 111 V HA -0.348 3.772 4.120 0.000 0.000 0.247 111 V C 1.742 177.806 176.094 -0.051 0.000 1.018 111 V CA 2.433 64.700 62.300 -0.056 0.000 1.089 111 V CB -1.493 30.310 31.823 -0.032 0.000 0.741 111 V HN 1.102 nan 8.190 nan 0.000 0.500 112 G N 1.229 110.007 108.800 -0.036 0.000 2.617 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.245 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.245 112 G C 0.379 175.253 174.900 -0.042 0.000 0.699 112 G CA 0.728 45.808 45.100 -0.033 0.000 1.883 112 G HN 0.492 nan 8.290 nan 0.000 0.565 113 M N -0.454 119.114 119.600 -0.054 0.000 6.534 113 M HA -0.103 4.377 4.480 0.000 0.000 0.084 113 M C 1.011 177.276 176.300 -0.058 0.000 0.591 113 M CA 2.302 57.562 55.300 -0.066 0.000 1.167 113 M CB -0.441 32.113 32.600 -0.077 0.000 0.430 113 M HN 0.707 nan 8.290 nan 0.000 0.155 114 E N -2.804 117.356 120.200 -0.067 0.000 2.802 114 E HA 0.301 4.651 4.350 0.000 0.000 0.387 114 E C -0.987 175.577 176.600 -0.060 0.000 0.882 114 E CA 0.391 56.757 56.400 -0.056 0.000 1.242 114 E CB -2.774 26.901 29.700 -0.042 0.000 1.387 114 E HN 0.775 nan 8.360 nan 0.000 0.407 115 I N -3.760 116.761 120.570 -0.082 0.000 3.452 115 I HA 0.897 5.067 4.170 0.000 0.000 0.319 115 I C 0.056 176.108 176.117 -0.109 0.000 1.262 115 I CA -0.762 60.490 61.300 -0.080 0.000 0.958 115 I CB 0.952 38.909 38.000 -0.072 0.000 1.311 115 I HN 0.223 nan 8.210 nan 0.000 0.463 116 M N -1.294 118.249 119.600 -0.096 0.000 1.434 116 M HA 0.347 4.827 4.480 0.000 0.000 0.569 116 M C -1.177 175.090 176.300 -0.056 0.000 2.224 116 M CA 0.688 55.928 55.300 -0.100 0.000 0.522 116 M CB 0.028 32.583 32.600 -0.074 0.000 4.347 116 M HN 0.905 nan 8.290 nan 0.000 0.427 117 S N -1.118 114.565 115.700 -0.028 0.000 4.063 117 S HA 0.680 5.150 4.470 0.000 0.000 0.275 117 S C -0.719 173.875 174.600 -0.010 0.000 1.029 117 S CA 0.023 58.210 58.200 -0.022 0.000 1.325 117 S CB 0.796 63.984 63.200 -0.020 0.000 1.800 117 S HN 1.746 nan 8.310 nan 0.000 0.406 118 G N 1.018 109.815 108.800 -0.006 0.000 2.453 118 G HA2 0.268 4.228 3.960 0.000 0.000 0.665 118 G HA3 0.268 4.228 3.960 0.000 0.000 0.665 118 G C -3.152 171.742 174.900 -0.011 0.000 1.411 118 G CA -0.394 44.705 45.100 -0.002 0.000 0.889 118 G HN 0.334 nan 8.290 nan 0.000 0.651 119 P HA -0.090 nan 4.420 nan 0.000 0.217 119 P C 1.410 178.701 177.300 -0.015 0.000 1.148 119 P CA 1.804 64.895 63.100 -0.014 0.000 0.828 119 P CB 0.019 31.712 31.700 -0.011 0.000 0.783 120 D N -0.227 120.166 120.400 -0.012 0.000 1.585 120 D HA 0.089 4.729 4.640 0.000 0.000 0.318 120 D C 0.856 177.147 176.300 -0.015 0.000 1.129 120 D CA 0.730 54.723 54.000 -0.012 0.000 0.954 120 D CB -0.363 40.431 40.800 -0.009 0.000 1.611 120 D HN 0.125 nan 8.370 nan 0.000 0.555 121 A N -0.584 122.227 122.820 -0.015 0.000 3.251 121 A HA 0.464 4.784 4.320 0.000 0.000 0.303 121 A C -1.705 175.868 177.584 -0.018 0.000 1.144 121 A CA 0.239 52.265 52.037 -0.017 0.000 0.606 121 A CB 1.018 20.008 19.000 -0.016 0.000 1.494 121 A HN 0.807 nan 8.150 nan 0.000 0.653 122 D N -1.479 118.911 120.400 -0.018 0.000 2.651 122 D HA -0.089 4.551 4.640 0.000 0.000 0.116 122 D C -0.300 175.988 176.300 -0.020 0.000 0.968 122 D CA 0.376 54.365 54.000 -0.018 0.000 0.894 122 D CB -2.013 38.776 40.800 -0.019 0.000 0.728 122 D HN 0.543 nan 8.370 nan 0.000 0.427 123 I N 0.073 120.633 120.570 -0.017 0.000 2.479 123 I HA -0.224 3.946 4.170 0.000 0.000 0.258 123 I C 1.390 177.499 176.117 -0.014 0.000 1.165 123 I CA 0.849 62.140 61.300 -0.016 0.000 1.422 123 I CB -0.535 37.459 38.000 -0.010 0.000 1.087 123 I HN 0.177 nan 8.210 nan 0.000 0.441 124 K N 2.201 122.592 120.400 -0.015 0.000 2.524 124 K HA -0.135 4.185 4.320 0.000 0.000 0.233 124 K C 0.263 176.856 176.600 -0.012 0.000 1.251 124 K CA 0.493 56.772 56.287 -0.015 0.000 1.383 124 K CB -1.562 30.926 32.500 -0.020 0.000 1.044 124 K HN 0.269 nan 8.250 nan 0.000 0.461 125 I N 0.130 120.698 120.570 -0.003 0.000 2.998 125 I HA -0.444 3.726 4.170 0.000 0.000 0.253 125 I C 1.774 177.897 176.117 0.010 0.000 0.950 125 I CA 1.589 62.896 61.300 0.011 0.000 2.281 125 I CB -0.505 37.502 38.000 0.011 0.000 0.872 125 I HN 0.860 nan 8.210 nan 0.000 0.400 126 G N 2.838 111.665 108.800 0.044 0.000 2.651 126 G HA2 -0.380 3.580 3.960 0.000 0.000 0.315 126 G HA3 -0.380 3.580 3.960 0.000 0.000 0.315 126 G C 0.140 175.026 174.900 -0.024 0.000 1.258 126 G CA 0.534 45.662 45.100 0.046 0.000 1.002 126 G HN 1.288 nan 8.290 nan 0.000 0.551 127 N N -0.658 118.017 118.700 -0.042 0.000 5.358 127 N HA 0.221 4.961 4.740 0.000 0.000 0.365 127 N C -0.093 175.363 175.510 -0.090 0.000 1.010 127 N CA 2.433 55.447 53.050 -0.061 0.000 2.672 127 N CB -0.961 37.498 38.487 -0.047 0.000 0.537 127 N HN 2.437 nan 8.380 nan 0.000 0.770 128 A N -0.482 122.288 122.820 -0.082 0.000 2.582 128 A HA 0.752 5.072 4.320 0.000 0.000 0.297 128 A C -1.142 176.401 177.584 -0.069 0.000 1.059 128 A CA -0.650 51.329 52.037 -0.098 0.000 0.705 128 A CB 1.096 20.010 19.000 -0.143 0.000 1.279 128 A HN 0.474 nan 8.150 nan 0.000 0.404 129 L N 0.882 122.066 121.223 -0.064 0.000 2.223 129 L HA 0.639 4.979 4.340 0.000 0.000 0.243 129 L C -2.398 174.442 176.870 -0.051 0.000 1.105 129 L CA -2.696 52.115 54.840 -0.049 0.000 0.943 129 L CB 2.838 44.874 42.059 -0.037 0.000 1.542 129 L HN 0.461 nan 8.230 nan 0.000 0.437 130 P HA 0.098 nan 4.420 nan 0.000 0.271 130 P C 0.569 177.848 177.300 -0.036 0.000 1.233 130 P CA -0.109 62.968 63.100 -0.038 0.000 0.789 130 P CB 0.447 32.128 31.700 -0.033 0.000 0.951 131 L N 0.256 121.461 121.223 -0.031 0.000 1.941 131 L HA -0.282 4.058 4.340 0.000 0.000 0.224 131 L C 2.326 179.177 176.870 -0.030 0.000 1.081 131 L CA 1.931 56.755 54.840 -0.026 0.000 0.784 131 L CB -1.200 40.848 42.059 -0.018 0.000 0.894 131 L HN 0.530 nan 8.230 nan 0.000 0.436 132 E N 0.633 120.811 120.200 -0.036 0.000 2.340 132 E HA -0.313 4.037 4.350 0.000 0.000 0.246 132 E C 0.682 177.261 176.600 -0.035 0.000 1.077 132 E CA 2.102 58.477 56.400 -0.042 0.000 1.060 132 E CB -0.212 29.463 29.700 -0.042 0.000 0.935 132 E HN 0.415 nan 8.360 nan 0.000 0.495 133 N N 0.753 119.434 118.700 -0.032 0.000 2.971 133 N HA 0.192 4.932 4.740 0.000 0.000 0.294 133 N C -0.898 174.596 175.510 -0.027 0.000 1.210 133 N CA 0.669 53.702 53.050 -0.028 0.000 1.157 133 N CB -0.167 38.304 38.487 -0.027 0.000 1.450 133 N HN 0.178 nan 8.380 nan 0.000 0.527 134 I N 0.701 121.256 120.570 -0.024 0.000 2.785 134 I HA 0.242 4.412 4.170 0.000 0.000 0.293 134 I C -2.247 173.861 176.117 -0.015 0.000 1.446 134 I CA -1.576 59.711 61.300 -0.021 0.000 1.028 134 I CB 2.927 40.914 38.000 -0.023 0.000 1.349 134 I HN 0.034 nan 8.210 nan 0.000 0.438 135 P HA 0.318 nan 4.420 nan 0.000 0.281 135 P C -1.044 176.255 177.300 -0.002 0.000 1.286 135 P CA -0.315 62.781 63.100 -0.006 0.000 0.780 135 P CB 1.056 32.754 31.700 -0.004 0.000 1.157 136 V N -0.801 119.114 119.914 0.001 0.000 2.495 136 V HA 0.561 4.681 4.120 0.000 0.000 0.298 136 V C 0.916 177.014 176.094 0.007 0.000 1.031 136 V CA 0.520 62.823 62.300 0.005 0.000 0.871 136 V CB 0.486 32.313 31.823 0.006 0.000 0.988 136 V HN 1.043 nan 8.190 nan 0.000 0.432 137 G N 3.430 112.237 108.800 0.010 0.000 2.134 137 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 137 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 137 G C 0.140 175.048 174.900 0.013 0.000 0.993 137 G CA -0.006 45.101 45.100 0.011 0.000 0.669 137 G HN 1.057 nan 8.290 nan 0.000 0.519 138 T N -0.605 113.957 114.554 0.014 0.000 2.867 138 T HA 0.740 5.090 4.350 0.000 0.000 0.282 138 T C 0.004 174.719 174.700 0.026 0.000 1.000 138 T CA -0.534 61.576 62.100 0.017 0.000 1.042 138 T CB 2.242 71.116 68.868 0.010 0.000 0.973 138 T HN 1.332 nan 8.240 nan 0.000 0.465 139 L N 1.457 122.702 121.223 0.037 0.000 2.295 139 L HA 0.918 5.258 4.340 0.000 0.000 0.285 139 L C -0.546 176.384 176.870 0.100 0.000 1.035 139 L CA -1.051 53.824 54.840 0.057 0.000 0.806 139 L CB 0.446 42.534 42.059 0.049 0.000 1.214 139 L HN 0.580 nan 8.230 nan 0.000 0.426 140 V N 2.286 122.279 119.914 0.133 0.000 3.076 140 V HA 0.683 4.803 4.120 0.000 0.000 0.311 140 V C -0.202 176.112 176.094 0.367 0.000 1.346 140 V CA -0.221 62.193 62.300 0.189 0.000 1.056 140 V CB 2.186 34.014 31.823 0.009 0.000 1.093 140 V HN 1.114 nan 8.190 nan 0.000 0.468 141 H N -0.635 118.436 119.070 0.002 0.000 5.205 141 H HA 0.286 4.842 4.556 0.000 0.000 0.194 141 H C 0.217 175.549 175.328 0.006 0.000 1.301 141 H CA -0.122 55.932 56.048 0.010 0.000 0.200 141 H CB -0.532 29.238 29.762 0.013 0.000 1.618 141 H HN 0.578 nan 8.280 nan 0.000 0.323 142 N N 2.124 120.825 118.700 0.002 0.000 2.726 142 N HA -0.179 4.561 4.740 0.000 0.000 0.263 142 N C -0.493 174.987 175.510 -0.049 0.000 0.947 142 N CA 0.618 53.629 53.050 -0.065 0.000 0.838 142 N CB -1.081 37.294 38.487 -0.185 0.000 0.923 142 N HN 0.253 nan 8.380 nan 0.000 0.559 143 I N 0.684 121.268 120.570 0.024 0.000 3.446 143 I HA -0.121 4.049 4.170 0.000 0.000 0.294 143 I C 1.231 177.353 176.117 0.009 0.000 1.185 143 I CA 0.862 62.178 61.300 0.027 0.000 1.617 143 I CB -0.282 37.755 38.000 0.062 0.000 1.576 143 I HN 0.122 nan 8.210 nan 0.000 0.741 144 E N 6.138 126.324 120.200 -0.023 0.000 1.802 144 E HA 0.015 4.365 4.350 0.000 0.000 0.265 144 E C 0.811 177.410 176.600 -0.002 0.000 1.168 144 E CA -0.171 56.211 56.400 -0.030 0.000 1.033 144 E CB 0.305 29.972 29.700 -0.055 0.000 1.095 144 E HN 0.600 nan 8.360 nan 0.000 0.436 145 L N 2.672 123.907 121.223 0.020 0.000 1.855 145 L HA -0.071 4.269 4.340 0.000 0.000 0.232 145 L C 0.949 177.832 176.870 0.022 0.000 1.090 145 L CA 1.527 56.383 54.840 0.027 0.000 0.843 145 L CB -0.498 41.585 42.059 0.040 0.000 0.895 145 L HN 0.305 nan 8.230 nan 0.000 0.431 146 K N 0.627 121.042 120.400 0.026 0.000 2.276 146 K HA 0.117 4.437 4.320 0.000 0.000 0.259 146 K C -2.096 174.512 176.600 0.013 0.000 1.001 146 K CA -1.853 54.447 56.287 0.022 0.000 0.927 146 K CB -0.297 32.218 32.500 0.025 0.000 0.969 146 K HN 0.218 nan 8.250 nan 0.000 0.490 147 P HA -0.092 nan 4.420 nan 0.000 0.231 147 P C 0.423 177.721 177.300 -0.003 0.000 1.210 147 P CA 0.933 64.033 63.100 0.001 0.000 1.332 147 P CB -0.580 31.122 31.700 0.003 0.000 1.594 148 G N 3.388 112.180 108.800 -0.013 0.000 2.194 148 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 148 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 148 G C 0.917 175.808 174.900 -0.014 0.000 0.987 148 G CA -0.558 44.528 45.100 -0.023 0.000 0.635 148 G HN 0.409 nan 8.290 nan 0.000 0.520 149 R N 1.647 122.155 120.500 0.013 0.000 2.475 149 R HA 0.136 4.476 4.340 0.000 0.000 0.215 149 R C 2.013 178.351 176.300 0.063 0.000 1.369 149 R CA 1.234 57.369 56.100 0.059 0.000 1.306 149 R CB -1.640 28.701 30.300 0.067 0.000 0.823 149 R HN 1.637 nan 8.270 nan 0.000 0.491 150 G N 0.236 108.993 108.800 -0.073 0.000 2.652 150 G HA2 -0.370 3.590 3.960 0.000 0.000 0.318 150 G HA3 -0.370 3.590 3.960 0.000 0.000 0.318 150 G C 0.429 175.125 174.900 -0.340 0.000 1.295 150 G CA 0.102 44.981 45.100 -0.369 0.000 0.999 150 G HN 0.618 nan 8.290 nan 0.000 0.548 151 G N -1.314 107.092 108.800 -0.655 0.000 2.380 151 G HA2 0.437 4.397 3.960 0.000 0.000 0.242 151 G HA3 0.437 4.397 3.960 0.000 0.000 0.242 151 G C 0.320 175.338 174.900 0.197 0.000 1.298 151 G CA 0.692 45.773 45.100 -0.032 0.000 0.878 151 G HN 0.660 nan 8.290 nan 0.000 0.542 152 Q N -0.050 119.818 119.800 0.113 0.000 2.135 152 Q HA 0.539 4.879 4.340 0.000 0.000 0.231 152 Q C -0.106 175.949 176.000 0.093 0.000 0.817 152 Q CA -0.214 55.649 55.803 0.101 0.000 1.073 152 Q CB 0.499 29.271 28.738 0.057 0.000 1.176 152 Q HN 0.486 nan 8.270 nan 0.000 0.478 153 L N -3.368 117.924 121.223 0.116 0.000 2.888 153 L HA 0.003 4.343 4.340 0.000 0.000 0.301 153 L C -1.116 175.818 176.870 0.107 0.000 0.790 153 L CA -0.277 54.620 54.840 0.095 0.000 1.126 153 L CB 0.030 42.130 42.059 0.069 0.000 1.761 153 L HN -0.303 nan 8.230 nan 0.000 0.355 154 V N 2.416 122.382 119.914 0.086 0.000 5.195 154 V HA -0.185 3.935 4.120 0.000 0.000 0.361 154 V C -0.636 175.515 176.094 0.095 0.000 0.690 154 V CA 0.757 63.108 62.300 0.086 0.000 1.388 154 V CB -1.193 30.697 31.823 0.113 0.000 1.652 154 V HN 0.564 nan 8.190 nan 0.000 0.461 155 R N 4.200 124.742 120.500 0.070 0.000 2.310 155 R HA 0.698 5.038 4.340 0.000 0.000 0.324 155 R C 1.187 177.511 176.300 0.041 0.000 0.955 155 R CA -0.072 56.068 56.100 0.067 0.000 0.830 155 R CB 1.103 31.438 30.300 0.058 0.000 1.154 155 R HN 1.474 nan 8.270 nan 0.000 0.458 156 A N 2.392 125.232 122.820 0.032 0.000 3.183 156 A HA -0.337 3.983 4.320 0.000 0.000 0.277 156 A C 1.190 178.774 177.584 -0.001 0.000 1.180 156 A CA 1.871 53.913 52.037 0.009 0.000 1.022 156 A CB -1.372 17.638 19.000 0.018 0.000 0.923 156 A HN 0.849 nan 8.150 nan 0.000 0.647 157 A N -0.092 122.734 122.820 0.010 0.000 2.626 157 A HA 0.447 4.767 4.320 0.000 0.000 0.238 157 A C 2.286 179.863 177.584 -0.013 0.000 1.641 157 A CA 1.024 53.066 52.037 0.008 0.000 1.449 157 A CB -1.792 17.223 19.000 0.024 0.000 0.888 157 A HN 2.224 nan 8.150 nan 0.000 0.628 158 G N 0.847 109.625 108.800 -0.037 0.000 3.645 158 G HA2 -0.399 3.561 3.960 0.000 0.000 0.296 158 G HA3 -0.399 3.561 3.960 0.000 0.000 0.296 158 G C 1.024 175.889 174.900 -0.058 0.000 1.048 158 G CA 1.463 46.522 45.100 -0.069 0.000 0.970 158 G HN 0.624 nan 8.290 nan 0.000 1.298 159 T N 2.181 116.720 114.554 -0.025 0.000 2.758 159 T HA 0.318 4.668 4.350 0.000 0.000 0.249 159 T C 1.436 176.141 174.700 0.009 0.000 1.011 159 T CA 0.528 62.624 62.100 -0.007 0.000 1.301 159 T CB -0.125 68.744 68.868 0.002 0.000 0.992 159 T HN 0.719 nan 8.240 nan 0.000 0.549 160 S N 3.114 118.825 115.700 0.018 0.000 2.184 160 S HA 0.652 5.122 4.470 0.000 0.000 0.159 160 S C 0.635 175.269 174.600 0.057 0.000 1.364 160 S CA -0.292 57.944 58.200 0.060 0.000 2.236 160 S CB 0.136 63.416 63.200 0.134 0.000 0.365 160 S HN 0.828 nan 8.310 nan 0.000 0.359 161 A N -0.406 122.455 122.820 0.070 0.000 2.469 161 A HA 0.746 5.066 4.320 0.000 0.000 0.299 161 A C -1.758 175.853 177.584 0.046 0.000 1.098 161 A CA -0.874 51.193 52.037 0.049 0.000 0.737 161 A CB 1.516 20.543 19.000 0.045 0.000 1.312 161 A HN 0.486 nan 8.150 nan 0.000 0.414 162 Q N 0.862 120.682 119.800 0.034 0.000 2.932 162 Q HA 0.351 4.691 4.340 0.000 0.000 0.248 162 Q C -0.093 175.921 176.000 0.024 0.000 0.982 162 Q CA -0.596 55.224 55.803 0.029 0.000 0.730 162 Q CB 0.691 29.444 28.738 0.025 0.000 1.249 162 Q HN 0.573 nan 8.270 nan 0.000 0.476 163 V N 1.603 121.530 119.914 0.022 0.000 3.425 163 V HA -0.254 3.866 4.120 0.000 0.000 0.250 163 V C 0.858 176.964 176.094 0.021 0.000 1.175 163 V CA 0.898 63.210 62.300 0.019 0.000 1.368 163 V CB -1.174 30.656 31.823 0.012 0.000 1.306 163 V HN 0.721 nan 8.190 nan 0.000 0.563 164 L N 2.147 123.383 121.223 0.022 0.000 4.283 164 L HA 0.191 4.531 4.340 0.000 0.000 0.255 164 L C 1.134 178.019 176.870 0.024 0.000 1.549 164 L CA 0.944 55.796 54.840 0.021 0.000 1.038 164 L CB -1.426 40.644 42.059 0.020 0.000 1.429 164 L HN 0.741 nan 8.230 nan 0.000 0.438 165 G N 1.607 110.422 108.800 0.025 0.000 3.190 165 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 165 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 165 G C -0.644 174.284 174.900 0.046 0.000 1.033 165 G CA -0.351 44.768 45.100 0.032 0.000 0.797 165 G HN 0.587 nan 8.290 nan 0.000 0.567 166 K N 0.644 121.072 120.400 0.048 0.000 2.306 166 K HA 0.965 5.285 4.320 0.000 0.000 0.236 166 K C -0.811 175.850 176.600 0.102 0.000 1.013 166 K CA -1.141 55.185 56.287 0.065 0.000 0.857 166 K CB 2.436 34.947 32.500 0.020 0.000 1.214 166 K HN 0.334 nan 8.250 nan 0.000 0.449 167 E N 0.314 120.612 120.200 0.163 0.000 2.335 167 E HA 0.268 4.618 4.350 0.000 0.000 0.280 167 E C -0.005 175.972 176.600 -1.039 0.000 0.918 167 E CA -0.299 56.228 56.400 0.211 0.000 0.765 167 E CB 1.422 31.644 29.700 0.870 0.000 1.218 167 E HN 0.959 nan 8.360 nan 0.000 0.425 168 G N 2.427 110.589 108.800 -1.063 0.000 2.441 168 G HA2 -0.382 3.578 3.960 0.000 0.000 0.986 168 G HA3 -0.382 3.578 3.960 0.000 0.000 0.986 168 G C 0.189 174.389 174.900 -1.166 0.000 1.374 168 G CA 0.373 44.750 45.100 -1.205 0.000 0.876 168 G HN 0.587 nan 8.290 nan 0.000 0.505 169 K N 0.398 120.405 120.400 -0.655 0.000 3.287 169 K HA 0.008 4.328 4.320 0.000 0.000 0.246 169 K C -0.479 176.039 176.600 -0.135 0.000 0.637 169 K CA 1.187 57.312 56.287 -0.270 0.000 0.928 169 K CB -0.968 31.486 32.500 -0.077 0.000 0.837 169 K HN 0.540 nan 8.250 nan 0.000 0.421 170 Y N -3.471 116.828 120.300 -0.002 0.000 2.313 170 Y HA 0.357 4.907 4.550 -0.000 0.000 0.320 170 Y C -0.708 175.191 175.900 -0.001 0.000 1.171 170 Y CA -2.054 56.045 58.100 -0.001 0.000 1.093 170 Y CB 0.096 38.556 38.460 -0.000 0.000 1.224 170 Y HN -0.168 nan 8.280 nan 0.000 0.421 171 V N 2.050 122.037 119.914 0.121 0.000 2.435 171 V HA 0.645 4.765 4.120 0.000 0.000 0.290 171 V C 0.003 176.146 176.094 0.083 0.000 1.030 171 V CA -0.979 61.365 62.300 0.074 0.000 0.881 171 V CB 1.642 33.479 31.823 0.023 0.000 0.983 171 V HN 0.865 nan 8.190 nan 0.000 0.445 172 I N 4.600 125.214 120.570 0.074 0.000 2.638 172 I HA 0.484 4.654 4.170 0.000 0.000 0.286 172 I C -0.177 175.964 176.117 0.039 0.000 1.088 172 I CA -0.299 61.035 61.300 0.057 0.000 1.397 172 I CB 1.824 39.855 38.000 0.051 0.000 1.414 172 I HN 0.794 nan 8.210 nan 0.000 0.566 173 V N 3.196 123.130 119.914 0.034 0.000 2.668 173 V HA 0.500 4.620 4.120 0.000 0.000 0.304 173 V C -0.394 175.716 176.094 0.026 0.000 1.071 173 V CA -1.174 61.143 62.300 0.029 0.000 0.894 173 V CB 1.575 33.415 31.823 0.030 0.000 1.008 173 V HN 0.765 nan 8.190 nan 0.000 0.425 174 R N 5.242 125.757 120.500 0.025 0.000 2.351 174 R HA 0.401 4.741 4.340 0.000 0.000 0.318 174 R C 0.008 176.323 176.300 0.025 0.000 1.055 174 R CA -0.563 55.550 56.100 0.023 0.000 0.968 174 R CB -0.178 30.135 30.300 0.021 0.000 0.974 174 R HN 0.867 nan 8.270 nan 0.000 0.439 175 L N 5.866 127.102 121.223 0.022 0.000 2.505 175 L HA 0.092 4.432 4.340 0.000 0.000 0.275 175 L C 1.733 178.618 176.870 0.024 0.000 1.264 175 L CA 0.087 54.941 54.840 0.023 0.000 1.148 175 L CB -1.017 41.054 42.059 0.019 0.000 1.377 175 L HN 0.862 nan 8.230 nan 0.000 0.442 176 A N 2.754 125.591 122.820 0.029 0.000 1.861 176 A HA -0.366 3.954 4.320 0.000 0.000 0.248 176 A C 2.480 180.078 177.584 0.022 0.000 2.075 176 A CA 2.867 54.921 52.037 0.027 0.000 0.818 176 A CB -1.057 17.963 19.000 0.035 0.000 0.844 176 A HN 0.719 nan 8.150 nan 0.000 0.498 177 S N -1.615 114.099 115.700 0.024 0.000 2.407 177 S HA -0.018 4.452 4.470 0.000 0.000 0.244 177 S C 1.373 175.983 174.600 0.016 0.000 1.077 177 S CA 2.404 60.616 58.200 0.020 0.000 1.159 177 S CB -0.566 62.646 63.200 0.020 0.000 1.045 177 S HN 2.086 nan 8.310 nan 0.000 0.438 178 G N 0.150 108.960 108.800 0.016 0.000 4.047 178 G HA2 0.333 4.293 3.960 0.000 0.000 0.230 178 G HA3 0.333 4.293 3.960 0.000 0.000 0.230 178 G C -0.508 174.399 174.900 0.012 0.000 3.044 178 G CA -0.420 44.687 45.100 0.013 0.000 0.881 178 G HN 0.228 nan 8.290 nan 0.000 0.377 179 E N -1.441 118.767 120.200 0.013 0.000 2.000 179 E HA 0.649 4.999 4.350 0.000 0.000 0.219 179 E C -1.328 175.279 176.600 0.013 0.000 1.483 179 E CA -0.533 55.874 56.400 0.011 0.000 0.979 179 E CB 2.025 31.730 29.700 0.010 0.000 1.735 179 E HN 0.538 nan 8.360 nan 0.000 0.555 180 V N 0.361 120.282 119.914 0.011 0.000 3.023 180 V HA 0.619 4.739 4.120 0.000 0.000 0.294 180 V C -0.321 175.779 176.094 0.010 0.000 1.324 180 V CA -0.711 61.596 62.300 0.012 0.000 0.979 180 V CB 2.557 34.387 31.823 0.012 0.000 1.093 180 V HN 0.641 nan 8.190 nan 0.000 0.434 181 R N 2.090 122.597 120.500 0.013 0.000 3.304 181 R HA 0.616 4.956 4.340 0.000 0.000 0.262 181 R C -1.767 174.545 176.300 0.020 0.000 0.972 181 R CA -0.818 55.287 56.100 0.010 0.000 0.829 181 R CB 1.481 31.784 30.300 0.005 0.000 1.583 181 R HN 0.633 nan 8.270 nan 0.000 0.422 182 M N 1.140 120.753 119.600 0.022 0.000 2.602 182 M HA 0.429 4.909 4.480 0.000 0.000 0.312 182 M C 0.135 176.465 176.300 0.051 0.000 1.181 182 M CA -0.615 54.712 55.300 0.046 0.000 0.910 182 M CB 2.202 34.841 32.600 0.065 0.000 1.723 182 M HN 0.507 nan 8.290 nan 0.000 0.459 183 I N 0.423 121.031 120.570 0.063 0.000 6.622 183 I HA 0.373 4.543 4.170 0.000 0.000 0.221 183 I C 0.038 176.201 176.117 0.077 0.000 0.836 183 I CA -0.222 61.111 61.300 0.055 0.000 1.756 183 I CB 0.707 38.730 38.000 0.039 0.000 1.344 183 I HN 0.558 nan 8.210 nan 0.000 0.460 184 L N -2.129 119.131 121.223 0.062 0.000 2.671 184 L HA 0.382 4.722 4.340 0.000 0.000 0.247 184 L C 0.580 177.460 176.870 0.018 0.000 1.042 184 L CA -0.491 54.386 54.840 0.062 0.000 1.109 184 L CB 0.153 42.240 42.059 0.047 0.000 1.594 184 L HN 0.434 nan 8.230 nan 0.000 0.377 185 G N -0.363 108.438 108.800 0.001 0.000 2.937 185 G HA2 -0.055 3.905 3.960 0.000 0.000 0.160 185 G HA3 -0.055 3.905 3.960 0.000 0.000 0.160 185 G C 0.877 175.762 174.900 -0.025 0.000 1.863 185 G CA 0.743 45.827 45.100 -0.027 0.000 0.941 185 G HN 0.610 nan 8.290 nan 0.000 0.419 186 K N -0.703 119.683 120.400 -0.023 0.000 2.144 186 K HA -0.156 4.164 4.320 0.000 0.000 0.209 186 K C 0.795 177.381 176.600 -0.024 0.000 1.047 186 K CA 0.791 57.063 56.287 -0.024 0.000 0.927 186 K CB -0.774 31.713 32.500 -0.021 0.000 0.716 186 K HN 0.437 nan 8.250 nan 0.000 0.454 187 C N 1.758 121.047 119.300 -0.017 0.000 1.232 187 C HA -0.144 4.316 4.460 0.000 0.000 0.483 187 C C 1.023 175.997 174.990 -0.027 0.000 1.396 187 C CA 0.057 59.065 59.018 -0.017 0.000 1.780 187 C CB -1.091 26.647 27.740 -0.004 0.000 3.192 187 C HN 0.508 nan 8.230 nan 0.000 0.543 188 R N 1.874 122.351 120.500 -0.038 0.000 2.948 188 R HA 0.822 5.162 4.340 0.000 0.000 0.216 188 R C -0.190 176.073 176.300 -0.061 0.000 1.557 188 R CA -0.068 56.001 56.100 -0.052 0.000 0.970 188 R CB 0.701 30.962 30.300 -0.065 0.000 2.255 188 R HN 1.147 nan 8.270 nan 0.000 0.527 189 A N 0.322 123.090 122.820 -0.087 0.000 1.532 189 A HA 0.068 4.388 4.320 0.000 0.000 0.391 189 A C -0.652 176.839 177.584 -0.156 0.000 0.375 189 A CA -0.433 51.536 52.037 -0.113 0.000 0.389 189 A CB -0.864 18.091 19.000 -0.075 0.000 2.090 189 A HN 0.640 nan 8.150 nan 0.000 0.395 190 T N 1.209 115.609 114.554 -0.257 0.000 2.767 190 T HA 0.706 5.056 4.350 0.000 0.000 0.288 190 T C 1.067 175.457 174.700 -0.516 0.000 0.963 190 T CA 0.049 61.962 62.100 -0.311 0.000 1.019 190 T CB 0.557 69.251 68.868 -0.290 0.000 0.923 190 T HN 2.137 nan 8.240 nan 0.000 0.468 191 V N 2.705 122.476 119.914 -0.239 0.000 4.131 191 V HA 0.695 4.815 4.120 0.000 0.000 0.262 191 V C 1.342 177.538 176.094 0.171 0.000 0.852 191 V CA 0.338 62.595 62.300 -0.072 0.000 0.830 191 V CB -1.508 30.319 31.823 0.006 0.000 1.159 191 V HN 2.035 nan 8.190 nan 0.000 0.384 192 G N -0.748 108.219 108.800 0.279 0.000 2.814 192 G HA2 -0.098 3.862 3.960 0.000 0.000 0.677 192 G HA3 -0.098 3.862 3.960 0.000 0.000 0.677 192 G C -0.551 174.499 174.900 0.250 0.000 1.429 192 G CA 0.233 45.514 45.100 0.302 0.000 0.868 192 G HN 1.243 nan 8.290 nan 0.000 0.553 193 E N -0.983 119.176 120.200 -0.067 0.000 4.452 193 E HA 0.538 4.888 4.350 0.000 0.000 0.538 193 E C 1.975 178.207 176.600 -0.613 0.000 0.919 193 E CA 0.569 56.824 56.400 -0.242 0.000 3.456 193 E CB -0.219 29.407 29.700 -0.123 0.000 2.092 193 E HN 1.331 nan 8.360 nan 0.000 0.530 194 V N -4.709 114.997 119.914 -0.346 0.000 4.590 194 V HA 0.691 4.811 4.120 0.000 0.000 0.180 194 V C 1.163 177.163 176.094 -0.156 0.000 1.032 194 V CA 0.609 62.732 62.300 -0.295 0.000 1.463 194 V CB -0.442 31.281 31.823 -0.166 0.000 2.093 194 V HN 0.682 nan 8.190 nan 0.000 0.413 195 G N 0.635 109.380 108.800 -0.091 0.000 3.953 195 G HA2 -0.038 3.922 3.960 0.000 0.000 0.175 195 G HA3 -0.038 3.922 3.960 0.000 0.000 0.175 195 G C 0.065 174.951 174.900 -0.023 0.000 0.875 195 G CA 0.083 45.148 45.100 -0.058 0.000 0.908 195 G HN 0.972 nan 8.290 nan 0.000 0.367 196 N N 2.069 120.760 118.700 -0.017 0.000 2.355 196 N HA 0.319 5.059 4.740 0.000 0.000 0.282 196 N C 0.728 176.241 175.510 0.006 0.000 1.374 196 N CA 0.526 53.578 53.050 0.004 0.000 0.929 196 N CB 0.315 38.803 38.487 0.003 0.000 1.278 196 N HN 0.445 nan 8.380 nan 0.000 0.491 197 G N 1.713 110.525 108.800 0.021 0.000 2.687 197 G HA2 0.349 4.309 3.960 0.000 0.000 0.288 197 G HA3 0.349 4.309 3.960 0.000 0.000 0.288 197 G C 1.262 176.172 174.900 0.016 0.000 0.713 197 G CA -0.355 44.757 45.100 0.020 0.000 2.023 197 G HN 1.157 nan 8.290 nan 0.000 0.529 198 G N 2.073 110.879 108.800 0.010 0.000 2.360 198 G HA2 -0.403 3.557 3.960 0.000 0.000 0.302 198 G HA3 -0.403 3.557 3.960 0.000 0.000 0.302 198 G C 1.126 176.037 174.900 0.019 0.000 0.985 198 G CA 0.571 45.679 45.100 0.013 0.000 0.767 198 G HN 0.846 nan 8.290 nan 0.000 0.513 199 R N 0.441 120.952 120.500 0.018 0.000 0.838 199 R HA -0.086 4.254 4.340 0.000 0.000 0.160 199 R C 1.687 178.002 176.300 0.026 0.000 0.385 199 R CA 1.411 57.523 56.100 0.020 0.000 0.212 199 R CB -1.338 28.973 30.300 0.018 0.000 1.754 199 R HN 0.830 nan 8.270 nan 0.000 0.594 200 T N -4.279 110.294 114.554 0.031 0.000 2.768 200 T HA 0.452 4.802 4.350 0.000 0.000 0.268 200 T C 0.188 174.930 174.700 0.069 0.000 0.969 200 T CA -0.547 61.581 62.100 0.047 0.000 1.008 200 T CB 1.501 70.393 68.868 0.040 0.000 1.371 200 T HN 0.216 nan 8.240 nan 0.000 0.587 201 D N 0.471 120.927 120.400 0.094 0.000 3.215 201 D HA -0.255 4.385 4.640 0.000 0.000 0.194 201 D C -0.056 176.352 176.300 0.181 0.000 1.369 201 D CA 1.490 55.558 54.000 0.114 0.000 1.068 201 D CB -0.988 39.851 40.800 0.066 0.000 0.604 201 D HN 1.229 nan 8.370 nan 0.000 0.683 202 K N -0.175 120.311 120.400 0.145 0.000 6.984 202 K HA -0.127 4.193 4.320 0.000 0.000 0.664 202 K C -2.909 173.898 176.600 0.344 0.000 2.558 202 K CA 0.323 56.703 56.287 0.155 0.000 1.934 202 K CB -0.020 32.520 32.500 0.066 0.000 2.338 202 K HN 0.254 nan 8.250 nan 0.000 0.216 203 P HA 0.271 nan 4.420 nan 0.000 0.296 203 P C -0.579 177.049 177.300 0.547 0.000 1.306 203 P CA -0.469 62.830 63.100 0.332 0.000 0.818 203 P CB 0.295 32.069 31.700 0.123 0.000 0.969 204 F N 2.367 122.296 119.950 -0.035 0.000 2.640 204 F HA 0.117 4.644 4.527 -0.000 0.000 0.331 204 F C 1.474 177.259 175.800 -0.024 0.000 1.200 204 F CA -1.849 56.122 58.000 -0.049 0.000 1.278 204 F CB -1.817 37.143 39.000 -0.067 0.000 1.571 204 F HN 0.012 nan 8.300 nan 0.000 0.576 205 V N 0.793 120.795 119.914 0.147 0.000 2.184 205 V HA -0.289 3.831 4.120 0.000 0.000 0.138 205 V C 1.811 177.941 176.094 0.061 0.000 0.755 205 V CA 0.789 63.129 62.300 0.066 0.000 1.148 205 V CB -0.658 31.192 31.823 0.045 0.000 0.710 205 V HN 0.278 nan 8.190 nan 0.000 0.466 206 K N 1.264 121.692 120.400 0.047 0.000 2.589 206 K HA 0.280 4.600 4.320 0.000 0.000 0.195 206 K C 0.577 177.220 176.600 0.071 0.000 1.040 206 K CA 1.075 57.389 56.287 0.045 0.000 0.950 206 K CB -0.922 31.596 32.500 0.031 0.000 0.781 206 K HN 0.767 nan 8.250 nan 0.000 0.486 207 A N -0.451 122.437 122.820 0.112 0.000 3.509 207 A HA 0.784 5.104 4.320 0.000 0.000 0.188 207 A C 0.039 177.837 177.584 0.356 0.000 1.116 207 A CA -0.302 51.858 52.037 0.205 0.000 0.859 207 A CB 0.660 19.774 19.000 0.189 0.000 1.471 207 A HN 0.111 nan 8.150 nan 0.000 0.606 208 G N 0.203 109.551 108.800 0.913 0.000 4.332 208 G HA2 0.356 4.316 3.960 0.000 0.000 0.321 208 G HA3 0.356 4.316 3.960 0.000 0.000 0.321 208 G C 0.127 174.396 174.900 -1.053 0.000 1.439 208 G CA -0.061 45.227 45.100 0.314 0.000 0.900 208 G HN 0.523 nan 8.290 nan 0.000 0.515 209 N N 2.317 120.854 118.700 -0.272 0.000 2.144 209 N HA -0.360 4.380 4.740 0.000 0.000 0.165 209 N C 2.356 177.609 175.510 -0.428 0.000 0.756 209 N CA 2.319 55.168 53.050 -0.335 0.000 0.879 209 N CB -0.151 38.051 38.487 -0.475 0.000 0.975 209 N HN 0.775 nan 8.380 nan 0.000 1.054 210 K N 0.668 120.901 120.400 -0.279 0.000 2.463 210 K HA -0.370 3.950 4.320 0.000 0.000 0.221 210 K C 1.703 178.200 176.600 -0.172 0.000 0.697 210 K CA 2.617 58.801 56.287 -0.172 0.000 0.893 210 K CB -1.853 30.600 32.500 -0.078 0.000 0.389 210 K HN 0.583 nan 8.250 nan 0.000 0.976 211 H N 0.250 119.395 119.070 0.124 0.000 2.153 211 H HA -0.246 4.310 4.556 0.000 0.000 0.230 211 H C 2.087 177.464 175.328 0.081 0.000 1.121 211 H CA 2.378 58.480 56.048 0.091 0.000 1.439 211 H CB -1.765 28.058 29.762 0.102 0.000 1.749 211 H HN 0.539 nan 8.280 nan 0.000 0.752 212 H N 1.086 120.319 119.070 0.271 0.000 2.525 212 H HA -0.169 4.387 4.556 0.000 0.000 0.295 212 H C 2.031 177.369 175.328 0.016 0.000 1.114 212 H CA 1.395 57.533 56.048 0.150 0.000 1.206 212 H CB -0.135 29.699 29.762 0.120 0.000 1.352 212 H HN 0.282 nan 8.280 nan 0.000 0.547 213 K N 0.360 120.796 120.400 0.061 0.000 2.117 213 K HA -0.248 4.072 4.320 0.000 0.000 0.215 213 K C 1.604 178.233 176.600 0.049 0.000 1.053 213 K CA 1.529 57.828 56.287 0.020 0.000 0.935 213 K CB -0.339 32.166 32.500 0.007 0.000 0.719 213 K HN 0.322 nan 8.250 nan 0.000 0.460 214 M N -1.705 117.929 119.600 0.057 0.000 2.835 214 M HA -0.327 4.153 4.480 0.000 0.000 0.161 214 M C -0.829 175.486 176.300 0.025 0.000 0.676 214 M CA 1.301 56.627 55.300 0.043 0.000 0.607 214 M CB -0.688 31.955 32.600 0.071 0.000 2.212 214 M HN -0.002 nan 8.290 nan 0.000 0.291 215 K N 1.288 121.704 120.400 0.028 0.000 2.266 215 K HA 0.612 4.932 4.320 0.000 0.000 0.274 215 K C 0.401 177.014 176.600 0.022 0.000 1.090 215 K CA 0.400 56.698 56.287 0.018 0.000 0.925 215 K CB 0.874 33.381 32.500 0.011 0.000 1.225 215 K HN 0.344 nan 8.250 nan 0.000 0.458 223 N N 1.095 119.816 118.700 0.036 0.000 2.848 223 N HA -0.130 4.610 4.740 0.000 0.000 0.218 223 N C 0.523 176.054 175.510 0.035 0.000 1.230 223 N CA 0.804 53.871 53.050 0.028 0.000 0.998 223 N CB -0.156 38.342 38.487 0.018 0.000 1.056 223 N HN 0.087 nan 8.380 nan 0.000 0.461 224 V N -0.178 119.762 119.914 0.042 0.000 2.787 224 V HA -0.355 3.765 4.120 0.000 0.000 0.165 224 V C 1.160 177.278 176.094 0.040 0.000 2.362 224 V CA 1.331 63.657 62.300 0.044 0.000 1.863 224 V CB -0.045 31.805 31.823 0.046 0.000 1.109 224 V HN 0.481 nan 8.190 nan 0.000 0.502 225 R N -0.070 120.454 120.500 0.039 0.000 3.237 225 R HA 0.818 5.158 4.340 0.000 0.000 0.193 225 R C 0.715 177.038 176.300 0.038 0.000 1.551 225 R CA -0.169 55.954 56.100 0.038 0.000 0.855 225 R CB 0.607 30.928 30.300 0.034 0.000 2.062 225 R HN 1.024 nan 8.270 nan 0.000 0.507 226 G N -1.215 107.606 108.800 0.035 0.000 2.229 226 G HA2 0.129 4.089 3.960 0.000 0.000 0.089 226 G HA3 0.129 4.089 3.960 0.000 0.000 0.089 226 G C 0.273 175.189 174.900 0.026 0.000 0.832 226 G CA 0.424 45.542 45.100 0.030 0.000 1.234 226 G HN 0.839 nan 8.290 nan 0.000 0.466 227 V N -0.770 119.162 119.914 0.029 0.000 0.365 227 V HA -0.263 3.857 4.120 0.000 0.000 0.092 227 V C 2.093 178.196 176.094 0.014 0.000 2.805 227 V CA 2.985 65.300 62.300 0.025 0.000 3.846 227 V CB -1.608 30.229 31.823 0.024 0.000 1.095 227 V HN 2.405 nan 8.190 nan 0.000 1.153 228 A N -0.259 122.568 122.820 0.011 0.000 1.984 228 A HA 0.519 4.839 4.320 0.000 0.000 0.214 228 A C 1.181 178.766 177.584 0.002 0.000 1.173 228 A CA 1.188 53.227 52.037 0.005 0.000 0.673 228 A CB -0.208 18.794 19.000 0.005 0.000 0.830 228 A HN 1.050 nan 8.150 nan 0.000 0.453 229 M N -1.514 118.088 119.600 0.005 0.000 7.319 229 M HA -0.240 4.240 4.480 0.000 0.000 0.275 229 M C -0.895 175.401 176.300 -0.006 0.000 0.480 229 M CA 0.943 56.243 55.300 -0.000 0.000 1.311 229 M CB -0.316 32.282 32.600 -0.004 0.000 0.421 229 M HN 0.409 nan 8.290 nan 0.000 0.253 230 N N 0.545 119.238 118.700 -0.010 0.000 2.682 230 N HA 0.711 5.451 4.740 0.000 0.000 0.252 230 N C -0.497 175.001 175.510 -0.020 0.000 1.081 230 N CA 0.596 53.639 53.050 -0.013 0.000 0.844 230 N CB 1.380 39.860 38.487 -0.010 0.000 1.167 230 N HN 0.713 nan 8.380 nan 0.000 0.523 231 A N 0.724 123.530 122.820 -0.024 0.000 3.438 231 A HA 0.365 4.685 4.320 0.000 0.000 0.089 231 A C -0.921 176.643 177.584 -0.033 0.000 1.331 231 A CA 0.395 52.413 52.037 -0.032 0.000 1.443 231 A CB -0.286 18.686 19.000 -0.046 0.000 1.232 231 A HN 1.171 nan 8.150 nan 0.000 0.553 232 V N -1.559 118.330 119.914 -0.041 0.000 5.687 232 V HA 0.179 4.299 4.120 0.000 0.000 0.406 232 V C -0.473 175.590 176.094 -0.053 0.000 1.312 232 V CA 0.833 63.111 62.300 -0.038 0.000 2.247 232 V CB -1.660 30.144 31.823 -0.032 0.000 0.116 232 V HN 0.775 nan 8.190 nan 0.000 0.470 233 D N 0.921 121.277 120.400 -0.073 0.000 2.188 233 D HA 0.245 4.885 4.640 0.000 0.000 0.239 233 D C 0.593 176.816 176.300 -0.129 0.000 1.059 233 D CA 1.486 55.386 54.000 -0.166 0.000 0.931 233 D CB 0.149 40.801 40.800 -0.246 0.000 1.011 233 D HN 0.837 nan 8.370 nan 0.000 0.424 234 H N -0.525 118.560 119.070 0.025 0.000 2.499 234 H HA 0.328 4.884 4.556 -0.000 0.000 0.340 234 H C -2.013 173.353 175.328 0.062 0.000 1.148 234 H CA -2.100 53.970 56.048 0.037 0.000 1.215 234 H CB 1.577 31.358 29.762 0.032 0.000 1.529 234 H HN -0.020 nan 8.280 nan 0.000 0.510 235 P HA -0.263 nan 4.420 nan 0.000 0.271 235 P C -0.360 177.100 177.300 0.267 0.000 1.164 235 P CA 0.758 63.974 63.100 0.193 0.000 0.758 235 P CB 0.139 31.910 31.700 0.118 0.000 0.769 236 F N 0.370 120.341 119.950 0.035 0.000 2.305 236 F HA -0.118 4.409 4.527 -0.000 0.000 0.161 236 F C 1.200 177.021 175.800 0.035 0.000 1.027 236 F CA 1.987 60.003 58.000 0.027 0.000 0.799 236 F CB -1.253 37.759 39.000 0.019 0.000 0.735 236 F HN 0.492 nan 8.300 nan 0.000 0.809 237 G N 0.000 108.852 108.800 0.087 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.138 45.100 0.063 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925