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 1oo0_1_B DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTSIHEE AQEDEIQEKF CDYGEIKNIH LNLDRRTGFS DATA SEQUENCE KGYALVEYET HKQALAAKEA LNGAEIMGQT IQVDWCFVKG PK 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.325 177.300 0.042 0.000 1.155 64 P CA 0.000 63.121 63.100 0.035 0.000 0.800 64 P CB 0.000 31.715 31.700 0.025 0.000 0.726 65 G N 0.294 109.104 108.800 0.017 0.000 2.488 65 G HA2 0.622 4.583 3.960 0.001 0.000 0.318 65 G HA3 0.622 4.583 3.960 0.001 0.000 0.318 65 G C -2.585 172.271 174.900 -0.074 0.000 1.188 65 G CA -1.472 43.619 45.100 -0.016 0.000 0.944 65 G HN 0.425 nan 8.290 nan 0.000 0.495 66 P HA 0.047 nan 4.420 nan 0.000 0.264 66 P C -0.813 176.452 177.300 -0.057 0.000 1.193 66 P CA 0.148 63.025 63.100 -0.373 0.000 0.763 66 P CB 1.253 32.164 31.700 -1.315 0.000 0.810 67 Q N 3.403 123.176 119.800 -0.044 0.000 2.347 67 Q HA 0.261 4.601 4.340 0.001 0.000 0.262 67 Q C -0.120 175.642 176.000 -0.395 0.000 0.980 67 Q CA -0.719 54.997 55.803 -0.144 0.000 0.867 67 Q CB 0.851 29.564 28.738 -0.041 0.000 1.242 67 Q HN 0.347 nan 8.270 nan 0.000 0.453 68 R N 2.542 122.480 120.500 -0.935 0.000 2.694 68 R HA 0.381 4.721 4.340 0.001 0.000 0.268 68 R C -0.588 175.277 176.300 -0.725 0.000 1.061 68 R CA 0.031 55.214 56.100 -1.528 0.000 1.133 68 R CB 0.552 29.769 30.300 -1.805 0.000 1.020 68 R HN 0.784 nan 8.270 nan 0.000 0.475 69 S N 1.265 116.614 115.700 -0.585 0.000 2.690 69 S HA 0.140 4.610 4.470 0.001 0.000 0.285 69 S C 1.523 175.934 174.600 -0.315 0.000 1.135 69 S CA -0.857 57.103 58.200 -0.402 0.000 1.020 69 S CB 1.354 64.380 63.200 -0.290 0.000 1.159 69 S HN 0.503 nan 8.310 nan 0.000 0.534 70 V N 1.307 121.082 119.914 -0.231 0.000 2.231 70 V HA -0.193 3.928 4.120 0.001 0.000 0.248 70 V C 1.074 177.101 176.094 -0.112 0.000 1.054 70 V CA 1.912 64.118 62.300 -0.157 0.000 1.015 70 V CB -0.688 31.064 31.823 -0.118 0.000 0.638 70 V HN 0.803 nan 8.190 nan 0.000 0.444 71 E N -0.743 119.409 120.200 -0.080 0.000 2.989 71 E HA 0.511 4.862 4.350 0.001 0.000 0.207 71 E C 0.252 176.865 176.600 0.023 0.000 0.989 71 E CA 0.404 56.792 56.400 -0.021 0.000 1.186 71 E CB 0.873 30.572 29.700 -0.001 0.000 1.141 71 E HN 0.568 nan 8.360 nan 0.000 0.454 72 G N 0.549 109.336 108.800 -0.021 0.000 2.317 72 G HA2 0.241 4.202 3.960 0.001 0.000 0.293 72 G HA3 0.241 4.202 3.960 0.001 0.000 0.293 72 G C -2.242 172.644 174.900 -0.025 0.000 1.287 72 G CA -1.095 44.074 45.100 0.115 0.000 0.850 72 G HN 0.074 nan 8.290 nan 0.000 0.515 73 W N 0.041 121.470 121.300 0.214 0.000 2.600 73 W HA 0.756 5.416 4.660 0.000 0.000 0.325 73 W C -0.102 176.619 176.519 0.337 0.000 1.034 73 W CA -0.638 56.889 57.345 0.303 0.000 1.226 73 W CB 1.764 31.457 29.460 0.387 0.000 1.379 73 W HN 0.336 nan 8.180 nan 0.000 0.466 74 I N 4.627 125.515 120.570 0.531 0.000 2.404 74 I HA 0.399 4.569 4.170 0.001 0.000 0.293 74 I C -0.242 176.132 176.117 0.430 0.000 0.992 74 I CA -0.972 60.572 61.300 0.406 0.000 1.149 74 I CB 1.030 39.249 38.000 0.365 0.000 1.315 74 I HN 0.140 nan 8.210 nan 0.000 0.446 75 L N 5.216 126.601 121.223 0.270 0.000 2.344 75 L HA 0.480 4.820 4.340 0.001 0.000 0.272 75 L C -0.884 176.091 176.870 0.176 0.000 1.035 75 L CA -0.679 54.266 54.840 0.174 0.000 0.807 75 L CB 1.771 43.885 42.059 0.090 0.000 1.237 75 L HN 0.411 nan 8.230 nan 0.000 0.442 76 F N 2.247 122.182 119.950 -0.025 0.000 2.402 76 F HA 0.520 5.048 4.527 0.001 0.000 0.355 76 F C -0.438 175.358 175.800 -0.007 0.000 1.123 76 F CA -0.718 57.261 58.000 -0.035 0.000 1.021 76 F CB 1.290 40.240 39.000 -0.082 0.000 1.160 76 F HN -0.036 nan 8.300 nan 0.000 0.451 77 V N 5.242 124.943 119.914 -0.355 0.000 2.427 77 V HA 0.583 4.703 4.120 0.001 0.000 0.286 77 V C 0.007 175.863 176.094 -0.396 0.000 1.034 77 V CA -0.394 61.752 62.300 -0.255 0.000 0.893 77 V CB 1.455 33.185 31.823 -0.156 0.000 0.982 77 V HN 0.872 nan 8.190 nan 0.000 0.452 78 T N 0.124 114.543 114.554 -0.224 0.000 2.907 78 T HA 0.595 4.946 4.350 0.001 0.000 0.290 78 T C 0.273 174.934 174.700 -0.065 0.000 1.066 78 T CA -0.195 61.806 62.100 -0.164 0.000 1.012 78 T CB 1.612 70.422 68.868 -0.096 0.000 1.184 78 T HN 1.100 nan 8.240 nan 0.000 0.522 79 S N -0.091 115.587 115.700 -0.036 0.000 3.749 79 S HA -0.137 4.334 4.470 0.001 0.000 0.348 79 S C -0.051 174.535 174.600 -0.024 0.000 1.045 79 S CA -0.023 58.163 58.200 -0.023 0.000 1.051 79 S CB -2.061 61.131 63.200 -0.013 0.000 0.898 79 S HN 0.647 nan 8.310 nan 0.000 0.472 80 I N 3.213 123.761 120.570 -0.037 0.000 2.365 80 I HA 0.243 4.414 4.170 0.001 0.000 0.291 80 I C 1.157 177.269 176.117 -0.008 0.000 1.004 80 I CA -0.829 60.460 61.300 -0.019 0.000 1.311 80 I CB 0.721 38.689 38.000 -0.054 0.000 1.401 80 I HN 0.415 nan 8.210 nan 0.000 0.491 81 H N 6.809 125.834 119.070 -0.076 0.000 3.115 81 H HA -0.087 4.470 4.556 0.001 0.000 0.324 81 H C 1.035 176.276 175.328 -0.145 0.000 1.007 81 H CA 0.818 56.804 56.048 -0.102 0.000 1.385 81 H CB 0.907 30.610 29.762 -0.100 0.000 1.351 81 H HN 0.777 nan 8.280 nan 0.000 0.592 82 E N 2.959 123.036 120.200 -0.205 0.000 2.204 82 E HA -0.168 4.183 4.350 0.001 0.000 0.195 82 E C 0.679 177.112 176.600 -0.278 0.000 0.990 82 E CA 1.275 57.545 56.400 -0.216 0.000 0.821 82 E CB 0.010 29.518 29.700 -0.319 0.000 0.750 82 E HN 0.712 nan 8.360 nan 0.000 0.477 83 E N 0.708 120.883 120.200 -0.041 0.000 2.479 83 E HA 0.189 4.539 4.350 0.001 0.000 0.193 83 E C 0.120 176.656 176.600 -0.108 0.000 1.049 83 E CA -0.079 56.201 56.400 -0.201 0.000 0.870 83 E CB 0.579 30.162 29.700 -0.195 0.000 0.944 83 E HN 0.326 nan 8.360 nan 0.000 0.492 84 A N 1.289 124.082 122.820 -0.045 0.000 2.386 84 A HA 0.222 4.542 4.320 0.001 0.000 0.248 84 A C 0.165 177.721 177.584 -0.046 0.000 1.082 84 A CA 0.061 52.062 52.037 -0.059 0.000 0.789 84 A CB 0.566 19.550 19.000 -0.026 0.000 1.025 84 A HN 0.061 nan 8.150 nan 0.000 0.490 85 Q N -0.786 118.991 119.800 -0.038 0.000 2.873 85 Q HA 0.266 4.607 4.340 0.001 0.000 0.297 85 Q C 0.491 176.477 176.000 -0.024 0.000 1.064 85 Q CA -0.765 55.022 55.803 -0.027 0.000 0.816 85 Q CB 1.305 30.034 28.738 -0.016 0.000 1.481 85 Q HN 0.893 nan 8.270 nan 0.000 0.488 86 E N 0.450 120.637 120.200 -0.022 0.000 2.130 86 E HA -0.283 4.068 4.350 0.001 0.000 0.196 86 E C 0.705 177.304 176.600 -0.002 0.000 0.998 86 E CA 1.596 57.984 56.400 -0.019 0.000 0.806 86 E CB 0.199 29.890 29.700 -0.015 0.000 0.738 86 E HN 0.503 nan 8.360 nan 0.000 0.459 87 D N 0.380 120.781 120.400 0.001 0.000 2.106 87 D HA -0.196 4.445 4.640 0.001 0.000 0.191 87 D C 1.820 178.135 176.300 0.024 0.000 0.997 87 D CA 1.333 55.340 54.000 0.011 0.000 0.834 87 D CB -0.216 40.585 40.800 0.001 0.000 0.956 87 D HN 0.171 nan 8.370 nan 0.000 0.448 88 E N 0.055 120.263 120.200 0.013 0.000 2.070 88 E HA -0.146 4.205 4.350 0.001 0.000 0.197 88 E C 2.154 178.804 176.600 0.083 0.000 1.004 88 E CA 0.526 56.942 56.400 0.026 0.000 0.805 88 E CB -0.163 29.536 29.700 -0.001 0.000 0.744 88 E HN 0.290 nan 8.360 nan 0.000 0.451 89 I N 0.633 121.249 120.570 0.077 0.000 2.202 89 I HA -0.215 3.955 4.170 0.001 0.000 0.242 89 I C 2.222 178.471 176.117 0.220 0.000 1.091 89 I CA 1.243 62.625 61.300 0.138 0.000 1.368 89 I CB -1.253 36.721 38.000 -0.045 0.000 1.058 89 I HN 0.176 nan 8.210 nan 0.000 0.410 90 Q N 0.957 120.825 119.800 0.112 0.000 2.030 90 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 90 Q C 2.195 178.289 176.000 0.157 0.000 0.986 90 Q CA 1.735 57.610 55.803 0.120 0.000 0.843 90 Q CB -0.277 28.499 28.738 0.063 0.000 0.904 90 Q HN 0.452 nan 8.270 nan 0.000 0.420 91 E N 0.136 120.404 120.200 0.114 0.000 2.097 91 E HA -0.170 4.181 4.350 0.001 0.000 0.196 91 E C 1.900 178.569 176.600 0.115 0.000 1.000 91 E CA 1.221 57.676 56.400 0.092 0.000 0.804 91 E CB 0.076 29.808 29.700 0.055 0.000 0.740 91 E HN 0.085 nan 8.360 nan 0.000 0.454 92 K N -0.873 119.619 120.400 0.154 0.000 2.186 92 K HA 0.012 4.332 4.320 0.001 0.000 0.202 92 K C 1.785 178.419 176.600 0.058 0.000 1.052 92 K CA 0.769 57.104 56.287 0.080 0.000 0.965 92 K CB -0.087 32.420 32.500 0.013 0.000 0.746 92 K HN 0.191 nan 8.250 nan 0.000 0.457 93 F N 0.462 120.517 119.950 0.175 0.000 2.530 93 F HA -0.074 4.453 4.527 0.000 0.000 0.292 93 F C 2.429 178.455 175.800 0.377 0.000 1.109 93 F CA 0.230 58.403 58.000 0.288 0.000 1.450 93 F CB -0.660 38.447 39.000 0.178 0.000 1.114 93 F HN 0.054 nan 8.300 nan 0.000 0.560 94 C N -0.471 119.054 119.300 0.374 0.000 2.413 94 C HA -0.180 4.281 4.460 0.001 0.000 0.277 94 C C 2.319 177.420 174.990 0.186 0.000 1.265 94 C CA 0.603 59.782 59.018 0.269 0.000 1.752 94 C CB -1.055 26.777 27.740 0.153 0.000 1.998 94 C HN 0.355 nan 8.230 nan 0.000 0.489 95 D N 0.744 121.184 120.400 0.066 0.000 2.190 95 D HA -0.143 4.498 4.640 0.001 0.000 0.200 95 D C 1.573 177.667 176.300 -0.344 0.000 0.992 95 D CA 1.670 55.538 54.000 -0.220 0.000 0.854 95 D CB -0.514 39.985 40.800 -0.501 0.000 0.936 95 D HN 0.738 nan 8.370 nan 0.000 0.462 96 Y N -0.049 120.267 120.300 0.026 0.000 2.490 96 Y HA 0.391 4.942 4.550 0.000 0.000 0.281 96 Y C 1.546 177.381 175.900 -0.108 0.000 1.174 96 Y CA 0.174 58.225 58.100 -0.081 0.000 1.295 96 Y CB 0.464 38.806 38.460 -0.196 0.000 1.062 96 Y HN -0.081 nan 8.280 nan 0.000 0.522 97 G N -0.300 108.616 108.800 0.193 0.000 2.336 97 G HA2 0.049 4.010 3.960 0.001 0.000 0.300 97 G HA3 0.049 4.010 3.960 0.001 0.000 0.300 97 G C -1.792 173.330 174.900 0.370 0.000 1.375 97 G CA -1.171 44.069 45.100 0.234 0.000 0.885 97 G HN -0.052 nan 8.290 nan 0.000 0.599 98 E N -0.297 120.081 120.200 0.297 0.000 2.289 98 E HA 0.439 4.789 4.350 0.001 0.000 0.278 98 E C -0.087 176.640 176.600 0.212 0.000 1.032 98 E CA -0.500 56.028 56.400 0.213 0.000 0.854 98 E CB 0.604 30.390 29.700 0.142 0.000 1.046 98 E HN 0.335 nan 8.360 nan 0.000 0.409 99 I N 5.718 126.344 120.570 0.093 0.000 2.312 99 I HA 0.074 4.245 4.170 0.001 0.000 0.291 99 I C 1.238 177.335 176.117 -0.033 0.000 1.031 99 I CA -0.210 61.044 61.300 -0.077 0.000 1.293 99 I CB 1.045 38.969 38.000 -0.126 0.000 1.403 99 I HN 0.518 nan 8.210 nan 0.000 0.484 100 K N 3.873 124.253 120.400 -0.034 0.000 2.103 100 K HA 0.085 4.406 4.320 0.001 0.000 0.204 100 K C 0.239 176.827 176.600 -0.020 0.000 1.052 100 K CA 0.894 57.181 56.287 -0.001 0.000 0.945 100 K CB 0.097 32.613 32.500 0.026 0.000 0.722 100 K HN 0.588 nan 8.250 nan 0.000 0.443 101 N N -0.291 118.371 118.700 -0.064 0.000 2.504 101 N HA 0.325 5.066 4.740 0.001 0.000 0.268 101 N C -1.550 173.908 175.510 -0.087 0.000 1.184 101 N CA -0.462 52.558 53.050 -0.050 0.000 0.875 101 N CB 2.281 40.722 38.487 -0.077 0.000 1.630 101 N HN -0.123 nan 8.380 nan 0.000 0.486 102 I N 1.268 121.831 120.570 -0.012 0.000 2.478 102 I HA 0.240 4.410 4.170 0.001 0.000 0.287 102 I C -0.750 175.459 176.117 0.155 0.000 1.042 102 I CA -0.444 60.838 61.300 -0.029 0.000 1.067 102 I CB 1.887 39.844 38.000 -0.072 0.000 1.233 102 I HN 0.329 nan 8.210 nan 0.000 0.431 103 H N 6.599 125.644 119.070 -0.042 0.000 2.685 103 H HA 0.361 4.918 4.556 0.001 0.000 0.307 103 H C -1.022 174.272 175.328 -0.057 0.000 1.017 103 H CA -0.831 55.211 56.048 -0.010 0.000 1.237 103 H CB 2.137 31.937 29.762 0.064 0.000 1.409 103 H HN 0.294 nan 8.280 nan 0.000 0.488 104 L N 5.133 126.352 121.223 -0.007 0.000 2.371 104 L HA 0.287 4.628 4.340 0.001 0.000 0.262 104 L C -0.685 176.090 176.870 -0.158 0.000 1.054 104 L CA -0.734 54.030 54.840 -0.127 0.000 0.924 104 L CB 0.109 42.103 42.059 -0.109 0.000 1.295 104 L HN 0.491 nan 8.230 nan 0.000 0.441 105 N N 4.463 123.020 118.700 -0.239 0.000 2.513 105 N HA 0.273 5.013 4.740 0.001 0.000 0.268 105 N C -0.568 174.828 175.510 -0.190 0.000 1.180 105 N CA 0.012 52.949 53.050 -0.188 0.000 0.948 105 N CB 1.096 39.515 38.487 -0.112 0.000 1.083 105 N HN 0.535 nan 8.380 nan 0.000 0.455 106 L N 0.676 121.844 121.223 -0.091 0.000 2.350 106 L HA 0.201 4.541 4.340 0.001 0.000 0.275 106 L C 1.022 177.880 176.870 -0.021 0.000 1.099 106 L CA -0.764 54.049 54.840 -0.045 0.000 0.808 106 L CB 0.595 42.644 42.059 -0.017 0.000 1.149 106 L HN 0.431 nan 8.230 nan 0.000 0.442 107 D N 2.771 123.175 120.400 0.006 0.000 2.450 107 D HA -0.062 4.578 4.640 0.001 0.000 0.247 107 D C 0.850 177.155 176.300 0.008 0.000 1.162 107 D CA -0.174 53.840 54.000 0.024 0.000 0.879 107 D CB 0.981 41.809 40.800 0.046 0.000 1.163 107 D HN 0.407 nan 8.370 nan 0.000 0.472 108 R N 3.474 123.983 120.500 0.014 0.000 2.285 108 R HA -0.088 4.253 4.340 0.001 0.000 0.213 108 R C 1.829 178.122 176.300 -0.012 0.000 1.068 108 R CA 0.476 56.578 56.100 0.003 0.000 1.004 108 R CB -0.221 30.087 30.300 0.014 0.000 0.873 108 R HN 0.561 nan 8.270 nan 0.000 0.467 109 R N 0.037 120.527 120.500 -0.017 0.000 2.142 109 R HA -0.026 4.315 4.340 0.001 0.000 0.204 109 R C 1.847 178.104 176.300 -0.071 0.000 1.059 109 R CA 1.340 57.420 56.100 -0.034 0.000 1.055 109 R CB 0.200 30.486 30.300 -0.023 0.000 0.976 109 R HN 0.219 nan 8.270 nan 0.000 0.483 110 T N -3.878 110.623 114.554 -0.088 0.000 3.031 110 T HA 0.210 4.561 4.350 0.001 0.000 0.254 110 T C 1.425 175.976 174.700 -0.248 0.000 1.060 110 T CA 0.805 62.786 62.100 -0.199 0.000 1.135 110 T CB 0.579 69.313 68.868 -0.225 0.000 0.896 110 T HN 0.376 nan 8.240 nan 0.000 0.472 111 G N 0.690 109.425 108.800 -0.109 0.000 2.175 111 G HA2 -0.178 3.783 3.960 0.001 0.000 0.244 111 G HA3 -0.178 3.783 3.960 0.001 0.000 0.244 111 G C 0.084 175.027 174.900 0.070 0.000 0.982 111 G CA -0.053 45.012 45.100 -0.058 0.000 0.641 111 G HN 0.585 nan 8.290 nan 0.000 0.527 112 F N 1.199 121.135 119.950 -0.024 0.000 2.362 112 F HA 0.534 5.060 4.527 -0.001 0.000 0.311 112 F C 1.337 177.108 175.800 -0.049 0.000 1.161 112 F CA -0.693 57.292 58.000 -0.025 0.000 1.085 112 F CB 0.983 39.972 39.000 -0.018 0.000 1.311 112 F HN 0.053 nan 8.300 nan 0.000 0.524 113 S N 0.640 116.412 115.700 0.121 0.000 2.564 113 S HA 0.005 4.476 4.470 0.001 0.000 0.278 113 S C 0.723 175.300 174.600 -0.038 0.000 1.333 113 S CA -0.544 57.642 58.200 -0.023 0.000 1.048 113 S CB 1.394 64.550 63.200 -0.073 0.000 0.900 113 S HN 0.423 nan 8.310 nan 0.000 0.505 114 K N 1.588 121.905 120.400 -0.139 0.000 2.418 114 K HA 0.144 4.465 4.320 0.001 0.000 0.195 114 K C 1.215 177.758 176.600 -0.096 0.000 1.035 114 K CA 1.067 57.293 56.287 -0.101 0.000 1.003 114 K CB -0.344 32.078 32.500 -0.130 0.000 0.793 114 K HN 0.928 nan 8.250 nan 0.000 0.494 115 G N -1.127 107.568 108.800 -0.174 0.000 2.211 115 G HA2 -0.197 3.764 3.960 0.001 0.000 0.201 115 G HA3 -0.197 3.764 3.960 0.001 0.000 0.201 115 G C -0.342 174.501 174.900 -0.095 0.000 0.997 115 G CA 0.082 45.129 45.100 -0.088 0.000 0.652 115 G HN 0.357 nan 8.290 nan 0.000 0.500 116 Y N -1.115 119.100 120.300 -0.143 0.000 2.615 116 Y HA 0.899 5.451 4.550 0.002 0.000 0.341 116 Y C -0.291 175.452 175.900 -0.261 0.000 1.089 116 Y CA -1.611 56.299 58.100 -0.317 0.000 1.049 116 Y CB 1.183 39.362 38.460 -0.468 0.000 1.296 116 Y HN 1.151 nan 8.280 nan 0.000 0.470 117 A N 1.683 124.403 122.820 -0.168 0.000 2.594 117 A HA 0.731 5.052 4.320 0.001 0.000 0.295 117 A C -2.443 175.126 177.584 -0.025 0.000 1.071 117 A CA -0.766 51.218 52.037 -0.088 0.000 0.685 117 A CB 1.478 20.362 19.000 -0.193 0.000 1.285 117 A HN 0.671 nan 8.150 nan 0.000 0.405 118 L N 0.988 122.261 121.223 0.082 0.000 2.307 118 L HA 0.671 5.012 4.340 0.001 0.000 0.284 118 L C -0.520 176.298 176.870 -0.086 0.000 1.023 118 L CA -0.362 54.530 54.840 0.086 0.000 0.810 118 L CB 1.847 43.987 42.059 0.135 0.000 1.231 118 L HN 0.438 nan 8.230 nan 0.000 0.423 119 V N 2.661 122.488 119.914 -0.145 0.000 2.483 119 V HA 0.418 4.539 4.120 0.001 0.000 0.297 119 V C -0.362 175.610 176.094 -0.203 0.000 1.027 119 V CA -0.733 61.384 62.300 -0.305 0.000 0.855 119 V CB 1.735 33.190 31.823 -0.613 0.000 0.995 119 V HN 0.750 nan 8.190 nan 0.000 0.424 120 E N 3.707 123.777 120.200 -0.217 0.000 2.158 120 E HA 0.548 4.898 4.350 0.001 0.000 0.271 120 E C -1.771 174.732 176.600 -0.161 0.000 0.911 120 E CA -0.513 55.842 56.400 -0.075 0.000 0.767 120 E CB 1.372 31.067 29.700 -0.009 0.000 1.120 120 E HN 0.600 nan 8.360 nan 0.000 0.405 121 Y N 1.802 122.224 120.300 0.203 0.000 2.457 121 Y HA 0.135 4.686 4.550 0.001 0.000 0.333 121 Y C 1.321 177.369 175.900 0.247 0.000 1.119 121 Y CA -0.584 57.639 58.100 0.205 0.000 1.143 121 Y CB 1.563 40.147 38.460 0.207 0.000 1.230 121 Y HN 0.661 nan 8.280 nan 0.000 0.469 122 E N 0.127 120.554 120.200 0.378 0.000 2.150 122 E HA -0.091 4.260 4.350 0.001 0.000 0.193 122 E C 0.136 176.951 176.600 0.359 0.000 0.985 122 E CA 1.169 57.748 56.400 0.298 0.000 0.814 122 E CB 0.297 30.124 29.700 0.212 0.000 0.752 122 E HN 0.689 nan 8.360 nan 0.000 0.466 123 T N -3.397 111.353 114.554 0.327 0.000 2.901 123 T HA 0.107 4.457 4.350 0.001 0.000 0.293 123 T C 0.659 175.323 174.700 -0.059 0.000 1.084 123 T CA -0.822 61.402 62.100 0.208 0.000 1.008 123 T CB 1.386 70.317 68.868 0.106 0.000 1.170 123 T HN 0.083 nan 8.240 nan 0.000 0.509 124 H N 1.125 119.833 119.070 -0.604 0.000 2.423 124 H HA 0.065 4.622 4.556 0.001 0.000 0.297 124 H C 1.476 176.597 175.328 -0.346 0.000 1.075 124 H CA 1.560 57.012 56.048 -0.994 0.000 1.342 124 H CB 0.164 29.084 29.762 -1.404 0.000 1.395 124 H HN 0.683 nan 8.280 nan 0.000 0.530 125 K N 0.455 120.801 120.400 -0.089 0.000 1.991 125 K HA -0.178 4.142 4.320 0.001 0.000 0.212 125 K C 2.481 179.003 176.600 -0.130 0.000 1.049 125 K CA 1.826 58.087 56.287 -0.043 0.000 0.932 125 K CB -0.093 32.401 32.500 -0.009 0.000 0.717 125 K HN 0.459 nan 8.250 nan 0.000 0.441 126 Q N 0.405 120.117 119.800 -0.147 0.000 2.061 126 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 126 Q C 2.268 177.923 176.000 -0.574 0.000 0.984 126 Q CA 1.631 57.250 55.803 -0.306 0.000 0.846 126 Q CB -0.328 28.264 28.738 -0.244 0.000 0.902 126 Q HN 0.366 nan 8.270 nan 0.000 0.421 127 A N 0.934 123.532 122.820 -0.369 0.000 1.902 127 A HA -0.164 4.157 4.320 0.001 0.000 0.217 127 A C 2.055 179.433 177.584 -0.342 0.000 1.181 127 A CA 1.185 53.093 52.037 -0.215 0.000 0.623 127 A CB -0.528 18.635 19.000 0.271 0.000 0.818 127 A HN 0.323 nan 8.150 nan 0.000 0.443 128 L N -0.379 120.665 121.223 -0.298 0.000 2.109 128 L HA 0.046 4.386 4.340 0.001 0.000 0.207 128 L C 2.631 179.366 176.870 -0.224 0.000 1.086 128 L CA 1.850 56.540 54.840 -0.251 0.000 0.760 128 L CB -1.040 40.943 42.059 -0.127 0.000 0.910 128 L HN 0.353 nan 8.230 nan 0.000 0.437 129 A N -0.267 122.434 122.820 -0.198 0.000 1.865 129 A HA -0.155 4.166 4.320 0.001 0.000 0.217 129 A C 2.486 179.888 177.584 -0.303 0.000 1.191 129 A CA 2.126 54.090 52.037 -0.122 0.000 0.623 129 A CB -1.273 17.733 19.000 0.010 0.000 0.826 129 A HN 0.534 nan 8.150 nan 0.000 0.444 130 A N -0.257 122.284 122.820 -0.466 0.000 1.883 130 A HA -0.238 4.083 4.320 0.001 0.000 0.217 130 A C 2.131 179.377 177.584 -0.564 0.000 1.186 130 A CA 2.345 53.924 52.037 -0.764 0.000 0.624 130 A CB -0.603 18.189 19.000 -0.347 0.000 0.822 130 A HN 0.600 nan 8.150 nan 0.000 0.444 131 K N -0.182 119.985 120.400 -0.388 0.000 2.015 131 K HA -0.243 4.077 4.320 0.001 0.000 0.216 131 K C 1.941 178.365 176.600 -0.293 0.000 1.052 131 K CA 2.087 58.163 56.287 -0.351 0.000 0.937 131 K CB -0.261 31.948 32.500 -0.486 0.000 0.719 131 K HN 0.655 nan 8.250 nan 0.000 0.446 132 E N -0.505 119.541 120.200 -0.256 0.000 2.150 132 E HA -0.146 4.205 4.350 0.001 0.000 0.193 132 E C 1.915 178.398 176.600 -0.194 0.000 0.985 132 E CA 0.868 57.162 56.400 -0.176 0.000 0.814 132 E CB -0.023 29.609 29.700 -0.113 0.000 0.752 132 E HN 0.458 nan 8.360 nan 0.000 0.466 133 A N 0.919 123.557 122.820 -0.303 0.000 1.930 133 A HA -0.005 4.316 4.320 0.001 0.000 0.215 133 A C 2.066 179.443 177.584 -0.345 0.000 1.176 133 A CA 0.689 52.541 52.037 -0.309 0.000 0.632 133 A CB -0.129 18.589 19.000 -0.471 0.000 0.819 133 A HN 0.103 nan 8.150 nan 0.000 0.445 134 L N -0.921 120.029 121.223 -0.454 0.000 2.515 134 L HA 0.120 4.461 4.340 0.001 0.000 0.223 134 L C 0.681 177.419 176.870 -0.220 0.000 1.079 134 L CA -0.246 54.359 54.840 -0.390 0.000 0.857 134 L CB -0.394 41.267 42.059 -0.663 0.000 1.050 134 L HN 0.298 nan 8.230 nan 0.000 0.476 135 N N 0.957 119.548 118.700 -0.182 0.000 2.454 135 N HA 0.170 4.911 4.740 0.001 0.000 0.260 135 N C 1.097 176.553 175.510 -0.090 0.000 1.218 135 N CA 1.433 54.417 53.050 -0.110 0.000 0.904 135 N CB 0.799 39.224 38.487 -0.102 0.000 1.065 135 N HN 0.305 nan 8.380 nan 0.000 0.462 136 G N 1.047 109.810 108.800 -0.061 0.000 2.199 136 G HA2 -0.208 3.752 3.960 0.001 0.000 0.254 136 G HA3 -0.208 3.752 3.960 0.001 0.000 0.254 136 G C 0.392 175.263 174.900 -0.049 0.000 0.982 136 G CA 0.444 45.515 45.100 -0.048 0.000 0.632 136 G HN 0.945 nan 8.290 nan 0.000 0.529 137 A N -0.190 122.589 122.820 -0.067 0.000 2.251 137 A HA 0.736 5.057 4.320 0.001 0.000 0.278 137 A C 0.404 177.965 177.584 -0.038 0.000 1.206 137 A CA 0.505 52.505 52.037 -0.062 0.000 0.822 137 A CB 0.364 19.305 19.000 -0.098 0.000 1.187 137 A HN 0.720 nan 8.150 nan 0.000 0.504 138 E N -0.794 119.388 120.200 -0.030 0.000 2.317 138 E HA 0.620 4.971 4.350 0.001 0.000 0.270 138 E C -1.645 174.950 176.600 -0.009 0.000 0.885 138 E CA -0.477 55.916 56.400 -0.012 0.000 0.760 138 E CB 2.043 31.738 29.700 -0.008 0.000 1.227 138 E HN 0.445 nan 8.360 nan 0.000 0.434 139 I N 2.715 123.289 120.570 0.006 0.000 2.439 139 I HA 0.208 4.379 4.170 0.001 0.000 0.285 139 I C 0.183 176.290 176.117 -0.016 0.000 1.021 139 I CA -0.704 60.594 61.300 -0.002 0.000 1.091 139 I CB 0.920 38.932 38.000 0.019 0.000 1.242 139 I HN 0.702 nan 8.210 nan 0.000 0.439 140 M N 4.804 124.365 119.600 -0.066 0.000 2.751 140 M HA -0.234 4.247 4.480 0.001 0.000 0.199 140 M C 1.021 177.307 176.300 -0.022 0.000 0.550 140 M CA 1.066 56.287 55.300 -0.132 0.000 0.640 140 M CB -1.635 30.724 32.600 -0.402 0.000 2.351 140 M HN 1.073 nan 8.290 nan 0.000 0.613 141 G N 0.155 108.958 108.800 0.005 0.000 2.179 141 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 141 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 141 G C -0.248 174.681 174.900 0.048 0.000 0.977 141 G CA 0.663 45.779 45.100 0.027 0.000 0.641 141 G HN 0.637 nan 8.290 nan 0.000 0.533 142 Q N 0.970 120.813 119.800 0.071 0.000 2.322 142 Q HA 0.585 4.925 4.340 0.001 0.000 0.265 142 Q C -0.230 175.785 176.000 0.025 0.000 0.985 142 Q CA -0.375 55.460 55.803 0.053 0.000 0.849 142 Q CB 0.960 29.744 28.738 0.077 0.000 1.274 142 Q HN 0.176 nan 8.270 nan 0.000 0.449 143 T N 5.293 119.851 114.554 0.008 0.000 2.834 143 T HA 0.285 4.636 4.350 0.001 0.000 0.298 143 T C 0.394 175.092 174.700 -0.003 0.000 0.966 143 T CA -0.215 61.884 62.100 -0.002 0.000 1.141 143 T CB -0.185 68.679 68.868 -0.007 0.000 0.905 143 T HN 0.555 nan 8.240 nan 0.000 0.535 144 I N 0.572 121.139 120.570 -0.005 0.000 2.783 144 I HA 0.627 4.797 4.170 0.001 0.000 0.312 144 I C -0.302 175.808 176.117 -0.011 0.000 0.988 144 I CA -1.136 60.163 61.300 -0.002 0.000 1.182 144 I CB 1.173 39.187 38.000 0.022 0.000 1.368 144 I HN 0.260 nan 8.210 nan 0.000 0.511 145 Q N 3.298 123.091 119.800 -0.011 0.000 2.365 145 Q HA 0.633 4.974 4.340 0.001 0.000 0.269 145 Q C -1.214 174.780 176.000 -0.010 0.000 1.061 145 Q CA -0.831 54.964 55.803 -0.013 0.000 0.816 145 Q CB 3.039 31.776 28.738 -0.002 0.000 1.325 145 Q HN 0.643 nan 8.270 nan 0.000 0.446 146 V N 2.209 122.109 119.914 -0.022 0.000 2.483 146 V HA 0.510 4.630 4.120 0.001 0.000 0.297 146 V C -0.571 175.475 176.094 -0.080 0.000 1.027 146 V CA -0.672 61.616 62.300 -0.021 0.000 0.855 146 V CB 2.067 33.882 31.823 -0.013 0.000 0.995 146 V HN 0.687 nan 8.190 nan 0.000 0.424 147 D N 1.551 121.919 120.400 -0.053 0.000 2.592 147 D HA 0.381 5.021 4.640 0.001 0.000 0.263 147 D C -0.935 175.300 176.300 -0.109 0.000 1.132 147 D CA -0.465 53.481 54.000 -0.090 0.000 0.996 147 D CB 2.089 42.928 40.800 0.065 0.000 1.442 147 D HN 0.410 nan 8.370 nan 0.000 0.486 148 W N 0.200 121.571 121.300 0.118 0.000 2.150 148 W HA 0.155 4.816 4.660 0.001 0.000 0.341 148 W C 1.647 178.203 176.519 0.061 0.000 1.276 148 W CA -0.551 56.876 57.345 0.137 0.000 1.238 148 W CB 0.605 30.157 29.460 0.154 0.000 1.128 148 W HN 0.361 nan 8.180 nan 0.000 0.581 149 C N 1.826 121.294 119.300 0.281 0.000 2.507 149 C HA 0.244 4.704 4.460 0.001 0.000 0.280 149 C C 0.465 175.101 174.990 -0.589 0.000 1.345 149 C CA 0.120 59.018 59.018 -0.201 0.000 1.736 149 C CB -1.024 26.562 27.740 -0.258 0.000 2.060 149 C HN 0.417 nan 8.230 nan 0.000 0.498 150 F N 0.319 120.352 119.950 0.139 0.000 2.546 150 F HA 0.586 5.113 4.527 0.000 0.000 0.320 150 F C 0.156 175.988 175.800 0.052 0.000 1.076 150 F CA -0.736 57.289 58.000 0.041 0.000 0.928 150 F CB 1.376 40.367 39.000 -0.016 0.000 1.189 150 F HN 0.045 nan 8.300 nan 0.000 0.465 151 V N -0.591 119.431 119.914 0.180 0.000 3.113 151 V HA 0.559 4.680 4.120 0.001 0.000 0.316 151 V C 0.416 176.547 176.094 0.061 0.000 1.125 151 V CA -1.003 61.355 62.300 0.096 0.000 1.026 151 V CB 2.096 33.962 31.823 0.072 0.000 1.080 151 V HN 0.787 nan 8.190 nan 0.000 0.444 152 K N 1.076 121.490 120.400 0.023 0.000 2.167 152 K HA 0.321 4.641 4.320 0.001 0.000 0.203 152 K C 0.804 177.407 176.600 0.005 0.000 1.052 152 K CA 1.221 57.510 56.287 0.004 0.000 0.956 152 K CB 0.150 32.645 32.500 -0.009 0.000 0.735 152 K HN 0.976 nan 8.250 nan 0.000 0.451 153 G N 1.145 109.952 108.800 0.012 0.000 2.866 153 G HA2 0.366 4.327 3.960 0.001 0.000 0.289 153 G HA3 0.366 4.327 3.960 0.001 0.000 0.289 153 G C -2.794 172.113 174.900 0.012 0.000 1.396 153 G CA -1.009 44.096 45.100 0.009 0.000 0.848 153 G HN -0.179 nan 8.290 nan 0.000 0.515 154 P HA 0.171 nan 4.420 nan 0.000 0.280 154 P C -0.243 177.061 177.300 0.008 0.000 1.278 154 P CA -0.166 62.938 63.100 0.006 0.000 0.787 154 P CB 0.431 32.133 31.700 0.003 0.000 1.163 155 K N 0.000 120.403 120.400 0.005 0.000 2.780 155 K HA 0.000 4.321 4.320 0.001 0.000 0.191 155 K CA 0.000 56.291 56.287 0.006 0.000 0.838 155 K CB 0.000 32.504 32.500 0.007 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543