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 2hyi_1_H DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTGVHEE ATEEDIHDKF AEYGEIKNIH LNLDRRTGYL DATA SEQUENCE KGYTLVEYET YKEAQAAMEG LNGQDLMGQP ISVDWCFVRG P 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 0.000 177.311 177.300 0.019 0.000 1.155 64 P CA 0.000 63.113 63.100 0.022 0.000 0.800 64 P CB 0.000 31.720 31.700 0.033 0.000 0.726 65 G N 2.469 111.266 108.800 -0.004 0.000 2.667 65 G HA2 0.465 4.425 3.960 0.000 0.000 0.250 65 G HA3 0.465 4.425 3.960 0.000 0.000 0.250 65 G C -2.403 172.454 174.900 -0.071 0.000 1.212 65 G CA -0.848 44.224 45.100 -0.046 0.000 0.874 65 G HN 0.081 nan 8.290 nan 0.000 0.561 66 P HA 0.134 nan 4.420 nan 0.000 0.271 66 P C -0.857 176.501 177.300 0.097 0.000 1.218 66 P CA -0.100 62.874 63.100 -0.209 0.000 0.780 66 P CB 1.377 32.472 31.700 -1.009 0.000 0.901 67 Q N 1.901 121.792 119.800 0.151 0.000 2.322 67 Q HA 0.339 4.679 4.340 0.000 0.000 0.265 67 Q C -0.419 175.479 176.000 -0.169 0.000 0.985 67 Q CA -0.729 55.096 55.803 0.036 0.000 0.849 67 Q CB 1.241 30.012 28.738 0.056 0.000 1.274 67 Q HN 0.310 nan 8.270 nan 0.000 0.449 68 R N 2.409 122.526 120.500 -0.638 0.000 2.539 68 R HA 0.462 4.802 4.340 0.000 0.000 0.275 68 R C -0.548 175.401 176.300 -0.585 0.000 1.077 68 R CA -0.040 55.378 56.100 -1.138 0.000 1.097 68 R CB 0.712 30.101 30.300 -1.519 0.000 1.018 68 R HN 0.801 nan 8.270 nan 0.000 0.483 69 S N 1.423 116.826 115.700 -0.495 0.000 2.713 69 S HA 0.050 4.520 4.470 0.000 0.000 0.277 69 S C 1.141 175.564 174.600 -0.295 0.000 1.168 69 S CA -0.680 57.297 58.200 -0.371 0.000 0.994 69 S CB 1.579 64.627 63.200 -0.252 0.000 1.054 69 S HN 0.592 nan 8.310 nan 0.000 0.555 70 V N 0.763 120.542 119.914 -0.226 0.000 2.380 70 V HA -0.164 3.956 4.120 0.000 0.000 0.251 70 V C 1.179 177.203 176.094 -0.117 0.000 1.063 70 V CA 2.126 64.332 62.300 -0.157 0.000 1.055 70 V CB -0.402 31.350 31.823 -0.119 0.000 0.657 70 V HN 0.857 nan 8.190 nan 0.000 0.455 71 E N -1.444 118.697 120.200 -0.099 0.000 2.676 71 E HA 0.429 4.779 4.350 0.000 0.000 0.222 71 E C 0.376 176.966 176.600 -0.016 0.000 0.968 71 E CA 0.457 56.830 56.400 -0.045 0.000 1.090 71 E CB 1.208 30.899 29.700 -0.014 0.000 1.066 71 E HN 0.667 nan 8.360 nan 0.000 0.496 72 G N 0.539 109.292 108.800 -0.079 0.000 2.325 72 G HA2 0.213 4.174 3.960 0.000 0.000 0.295 72 G HA3 0.213 4.174 3.960 0.000 0.000 0.295 72 G C -2.140 172.679 174.900 -0.135 0.000 1.274 72 G CA -1.116 43.988 45.100 0.006 0.000 0.857 72 G HN 0.034 nan 8.290 nan 0.000 0.499 73 W N 0.258 121.703 121.300 0.242 0.000 2.478 73 W HA 0.756 5.416 4.660 0.000 0.000 0.318 73 W C 0.133 176.854 176.519 0.336 0.000 1.062 73 W CA -0.592 56.957 57.345 0.340 0.000 1.210 73 W CB 1.399 31.138 29.460 0.465 0.000 1.325 73 W HN 0.274 nan 8.180 nan 0.000 0.496 74 I N 4.351 125.228 120.570 0.512 0.000 2.412 74 I HA 0.385 4.555 4.170 0.000 0.000 0.296 74 I C -0.316 176.015 176.117 0.358 0.000 0.987 74 I CA -0.995 60.526 61.300 0.370 0.000 1.180 74 I CB 1.035 39.247 38.000 0.353 0.000 1.340 74 I HN 0.123 nan 8.210 nan 0.000 0.455 75 L N 5.505 126.852 121.223 0.206 0.000 2.317 75 L HA 0.448 4.788 4.340 0.000 0.000 0.281 75 L C -0.845 176.095 176.870 0.118 0.000 1.024 75 L CA -0.621 54.293 54.840 0.123 0.000 0.810 75 L CB 1.813 43.912 42.059 0.066 0.000 1.240 75 L HN 0.417 nan 8.230 nan 0.000 0.427 76 F N 3.492 123.410 119.950 -0.053 0.000 2.385 76 F HA 0.496 5.023 4.527 0.000 0.000 0.360 76 F C -0.341 175.447 175.800 -0.021 0.000 1.122 76 F CA -0.654 57.309 58.000 -0.062 0.000 1.090 76 F CB 1.095 40.026 39.000 -0.115 0.000 1.150 76 F HN 0.003 nan 8.300 nan 0.000 0.472 77 V N 5.672 125.326 119.914 -0.433 0.000 2.394 77 V HA 0.467 4.588 4.120 0.000 0.000 0.282 77 V C 0.139 175.972 176.094 -0.436 0.000 1.031 77 V CA -0.425 61.698 62.300 -0.295 0.000 0.881 77 V CB 1.392 33.133 31.823 -0.137 0.000 0.982 77 V HN 0.832 nan 8.190 nan 0.000 0.451 78 T N 2.296 116.702 114.554 -0.247 0.000 2.950 78 T HA 0.636 4.986 4.350 0.000 0.000 0.288 78 T C 0.912 175.579 174.700 -0.055 0.000 1.035 78 T CA 0.353 62.356 62.100 -0.161 0.000 1.028 78 T CB 1.529 70.352 68.868 -0.075 0.000 1.109 78 T HN 1.363 nan 8.240 nan 0.000 0.514 79 G N 0.682 109.471 108.800 -0.018 0.000 2.198 79 G HA2 -0.213 3.748 3.960 0.000 0.000 0.260 79 G HA3 -0.213 3.748 3.960 0.000 0.000 0.260 79 G C 0.154 175.064 174.900 0.015 0.000 1.025 79 G CA 0.094 45.198 45.100 0.006 0.000 0.769 79 G HN 0.734 nan 8.290 nan 0.000 0.507 80 V N 0.355 120.268 119.914 -0.000 0.000 2.715 80 V HA 0.288 4.408 4.120 0.000 0.000 0.299 80 V C 1.173 177.290 176.094 0.038 0.000 1.054 80 V CA -0.384 61.927 62.300 0.019 0.000 1.077 80 V CB 1.160 32.969 31.823 -0.023 0.000 0.972 80 V HN 0.537 nan 8.190 nan 0.000 0.484 81 H N 2.541 121.597 119.070 -0.022 0.000 3.004 81 H HA 0.015 4.571 4.556 0.000 0.000 0.316 81 H C 1.165 176.469 175.328 -0.040 0.000 1.014 81 H CA 0.707 56.737 56.048 -0.031 0.000 1.454 81 H CB 0.453 30.198 29.762 -0.028 0.000 1.472 81 H HN 0.792 nan 8.280 nan 0.000 0.571 82 E N 2.962 122.802 120.200 -0.600 0.000 2.339 82 E HA -0.227 4.124 4.350 0.000 0.000 0.201 82 E C 0.289 176.651 176.600 -0.397 0.000 1.015 82 E CA 1.580 57.709 56.400 -0.452 0.000 0.841 82 E CB 0.244 29.665 29.700 -0.465 0.000 0.754 82 E HN 0.797 nan 8.360 nan 0.000 0.508 83 E N -0.953 118.946 120.200 -0.501 0.000 2.660 83 E HA 0.233 4.583 4.350 0.000 0.000 0.216 83 E C -0.379 176.273 176.600 0.087 0.000 0.986 83 E CA -0.278 56.054 56.400 -0.115 0.000 1.037 83 E CB 1.177 30.816 29.700 -0.102 0.000 1.041 83 E HN 0.127 nan 8.360 nan 0.000 0.480 84 A N 1.696 124.583 122.820 0.113 0.000 2.406 84 A HA 0.310 4.630 4.320 0.000 0.000 0.243 84 A C 0.729 178.350 177.584 0.061 0.000 1.082 84 A CA 0.019 52.126 52.037 0.115 0.000 0.786 84 A CB 0.250 19.317 19.000 0.112 0.000 1.029 84 A HN 0.160 nan 8.150 nan 0.000 0.495 85 T N -1.960 112.628 114.554 0.056 0.000 2.937 85 T HA 0.417 4.767 4.350 0.000 0.000 0.283 85 T C 0.849 175.571 174.700 0.036 0.000 1.012 85 T CA 0.237 62.359 62.100 0.038 0.000 0.997 85 T CB 1.259 70.148 68.868 0.036 0.000 1.136 85 T HN 0.724 nan 8.240 nan 0.000 0.551 86 E N 0.193 120.409 120.200 0.026 0.000 2.077 86 E HA -0.179 4.171 4.350 0.000 0.000 0.193 86 E C 1.800 178.447 176.600 0.078 0.000 0.989 86 E CA 1.415 57.837 56.400 0.035 0.000 0.800 86 E CB -0.124 29.590 29.700 0.023 0.000 0.746 86 E HN 0.802 nan 8.360 nan 0.000 0.452 87 E N 0.327 120.561 120.200 0.058 0.000 2.118 87 E HA -0.206 4.144 4.350 0.000 0.000 0.195 87 E C 1.747 178.413 176.600 0.110 0.000 0.992 87 E CA 1.273 57.712 56.400 0.064 0.000 0.804 87 E CB -0.055 29.654 29.700 0.015 0.000 0.741 87 E HN 0.336 nan 8.360 nan 0.000 0.458 88 D N 0.598 121.052 120.400 0.091 0.000 2.097 88 D HA -0.147 4.494 4.640 0.000 0.000 0.195 88 D C 1.885 178.276 176.300 0.151 0.000 0.989 88 D CA 0.815 54.876 54.000 0.102 0.000 0.827 88 D CB -0.097 40.752 40.800 0.080 0.000 0.966 88 D HN 0.109 nan 8.370 nan 0.000 0.456 89 I N 0.510 121.167 120.570 0.144 0.000 2.252 89 I HA -0.219 3.951 4.170 0.000 0.000 0.245 89 I C 2.335 178.605 176.117 0.256 0.000 1.102 89 I CA 1.206 62.610 61.300 0.173 0.000 1.385 89 I CB -1.202 36.806 38.000 0.012 0.000 1.064 89 I HN 0.220 nan 8.210 nan 0.000 0.414 90 H N 1.731 120.864 119.070 0.106 0.000 2.290 90 H HA -0.180 4.376 4.556 0.000 0.000 0.298 90 H C 1.723 177.157 175.328 0.177 0.000 1.087 90 H CA 1.964 58.083 56.048 0.119 0.000 1.291 90 H CB 0.044 29.843 29.762 0.062 0.000 1.369 90 H HN 0.288 nan 8.280 nan 0.000 0.492 91 D N 0.604 121.213 120.400 0.348 0.000 2.092 91 D HA -0.165 4.475 4.640 0.000 0.000 0.193 91 D C 2.162 178.589 176.300 0.213 0.000 0.994 91 D CA 1.166 55.316 54.000 0.250 0.000 0.828 91 D CB -0.253 40.638 40.800 0.151 0.000 0.963 91 D HN 0.335 nan 8.370 nan 0.000 0.450 92 K N -0.827 119.702 120.400 0.216 0.000 2.442 92 K HA -0.077 4.243 4.320 0.000 0.000 0.198 92 K C 1.337 177.997 176.600 0.099 0.000 1.042 92 K CA 0.651 57.024 56.287 0.143 0.000 0.958 92 K CB 0.047 32.619 32.500 0.120 0.000 0.766 92 K HN 0.037 nan 8.250 nan 0.000 0.474 93 F N -1.072 118.960 119.950 0.137 0.000 2.712 93 F HA 0.298 4.825 4.527 0.000 0.000 0.297 93 F C 1.802 177.761 175.800 0.265 0.000 1.114 93 F CA 0.111 58.232 58.000 0.201 0.000 1.305 93 F CB 0.195 39.245 39.000 0.083 0.000 1.086 93 F HN -0.039 nan 8.300 nan 0.000 0.599 94 A N -0.106 122.885 122.820 0.285 0.000 2.259 94 A HA -0.094 4.226 4.320 0.000 0.000 0.212 94 A C 1.850 179.544 177.584 0.183 0.000 1.178 94 A CA 1.188 53.348 52.037 0.205 0.000 0.734 94 A CB -0.470 18.670 19.000 0.234 0.000 0.774 94 A HN 0.198 nan 8.150 nan 0.000 0.481 95 E N -1.213 119.074 120.200 0.146 0.000 2.371 95 E HA -0.054 4.296 4.350 0.000 0.000 0.194 95 E C 0.221 176.642 176.600 -0.299 0.000 1.012 95 E CA 0.737 57.075 56.400 -0.103 0.000 0.860 95 E CB -0.186 29.367 29.700 -0.245 0.000 0.811 95 E HN 0.851 nan 8.360 nan 0.000 0.502 96 Y N -0.063 120.229 120.300 -0.014 0.000 2.524 96 Y HA 0.426 4.976 4.550 0.000 0.000 0.266 96 Y C 1.162 176.964 175.900 -0.164 0.000 1.180 96 Y CA 0.196 58.210 58.100 -0.143 0.000 1.244 96 Y CB 1.007 39.290 38.460 -0.294 0.000 1.125 96 Y HN -0.033 nan 8.280 nan 0.000 0.524 97 G N 0.047 108.933 108.800 0.144 0.000 2.369 97 G HA2 -0.056 3.904 3.960 0.000 0.000 0.307 97 G HA3 -0.056 3.904 3.960 0.000 0.000 0.307 97 G C -1.585 173.515 174.900 0.332 0.000 1.327 97 G CA -1.228 43.987 45.100 0.193 0.000 0.963 97 G HN -0.017 nan 8.290 nan 0.000 0.590 98 E N -0.119 120.249 120.200 0.279 0.000 2.257 98 E HA 0.359 4.709 4.350 0.000 0.000 0.278 98 E C 0.240 176.957 176.600 0.195 0.000 1.049 98 E CA -0.381 56.147 56.400 0.212 0.000 0.876 98 E CB 0.294 30.091 29.700 0.161 0.000 1.035 98 E HN 0.346 nan 8.360 nan 0.000 0.419 99 I N 6.121 126.717 120.570 0.042 0.000 2.379 99 I HA 0.007 4.177 4.170 0.000 0.000 0.290 99 I C 1.205 177.279 176.117 -0.072 0.000 1.063 99 I CA -0.332 60.860 61.300 -0.180 0.000 1.351 99 I CB 0.845 38.618 38.000 -0.379 0.000 1.410 99 I HN 0.451 nan 8.210 nan 0.000 0.505 100 K N 3.604 123.959 120.400 -0.076 0.000 2.211 100 K HA 0.141 4.461 4.320 0.000 0.000 0.201 100 K C 0.320 176.916 176.600 -0.007 0.000 1.052 100 K CA 0.642 56.926 56.287 -0.004 0.000 0.973 100 K CB -0.169 32.349 32.500 0.029 0.000 0.766 100 K HN 0.531 nan 8.250 nan 0.000 0.466 101 N N -0.516 118.153 118.700 -0.052 0.000 2.745 101 N HA 0.365 5.105 4.740 0.000 0.000 0.256 101 N C -1.880 173.609 175.510 -0.035 0.000 1.268 101 N CA -0.490 52.559 53.050 -0.001 0.000 0.887 101 N CB 1.461 39.965 38.487 0.028 0.000 1.575 101 N HN -0.158 nan 8.380 nan 0.000 0.496 102 I N 1.745 122.349 120.570 0.057 0.000 2.610 102 I HA 0.231 4.401 4.170 0.000 0.000 0.289 102 I C -0.939 175.295 176.117 0.195 0.000 1.163 102 I CA -0.520 60.799 61.300 0.032 0.000 1.044 102 I CB 2.005 39.983 38.000 -0.037 0.000 1.251 102 I HN 0.412 nan 8.210 nan 0.000 0.424 103 H N 6.395 125.439 119.070 -0.044 0.000 2.595 103 H HA 0.385 4.941 4.556 0.000 0.000 0.313 103 H C -1.121 174.173 175.328 -0.057 0.000 1.023 103 H CA -0.844 55.195 56.048 -0.014 0.000 1.218 103 H CB 2.511 32.306 29.762 0.054 0.000 1.403 103 H HN 0.253 nan 8.280 nan 0.000 0.477 104 L N 5.320 126.533 121.223 -0.017 0.000 2.387 104 L HA 0.232 4.572 4.340 0.000 0.000 0.259 104 L C -0.598 176.184 176.870 -0.147 0.000 1.050 104 L CA -0.722 54.058 54.840 -0.101 0.000 0.922 104 L CB 0.132 42.144 42.059 -0.079 0.000 1.280 104 L HN 0.526 nan 8.230 nan 0.000 0.449 105 N N 4.278 122.837 118.700 -0.236 0.000 2.497 105 N HA 0.306 5.047 4.740 0.000 0.000 0.271 105 N C -0.455 174.922 175.510 -0.222 0.000 1.142 105 N CA -0.081 52.837 53.050 -0.221 0.000 0.965 105 N CB 1.235 39.600 38.487 -0.202 0.000 1.077 105 N HN 0.467 nan 8.380 nan 0.000 0.462 106 L N 0.593 121.740 121.223 -0.126 0.000 2.395 106 L HA 0.196 4.536 4.340 0.000 0.000 0.269 106 L C 1.049 177.877 176.870 -0.069 0.000 1.133 106 L CA -0.604 54.180 54.840 -0.094 0.000 0.812 106 L CB 0.579 42.592 42.059 -0.077 0.000 1.125 106 L HN 0.415 nan 8.230 nan 0.000 0.452 107 D N 2.279 122.650 120.400 -0.049 0.000 2.371 107 D HA -0.022 4.618 4.640 0.000 0.000 0.256 107 D C 0.861 177.144 176.300 -0.029 0.000 1.193 107 D CA -0.306 53.684 54.000 -0.018 0.000 0.881 107 D CB 0.985 41.789 40.800 0.007 0.000 1.143 107 D HN 0.402 nan 8.370 nan 0.000 0.473 108 R N 3.551 124.044 120.500 -0.011 0.000 2.193 108 R HA -0.120 4.220 4.340 0.000 0.000 0.229 108 R C 1.918 178.202 176.300 -0.026 0.000 1.110 108 R CA 0.631 56.721 56.100 -0.018 0.000 0.988 108 R CB -0.248 30.052 30.300 -0.000 0.000 0.871 108 R HN 0.551 nan 8.270 nan 0.000 0.458 109 R N 0.240 120.728 120.500 -0.020 0.000 2.105 109 R HA -0.042 4.298 4.340 0.000 0.000 0.214 109 R C 2.047 178.320 176.300 -0.046 0.000 1.091 109 R CA 1.533 57.619 56.100 -0.023 0.000 1.007 109 R CB 0.085 30.382 30.300 -0.005 0.000 0.912 109 R HN 0.269 nan 8.270 nan 0.000 0.450 110 T N -3.896 110.628 114.554 -0.051 0.000 3.010 110 T HA 0.206 4.556 4.350 0.000 0.000 0.252 110 T C 1.430 175.969 174.700 -0.268 0.000 1.047 110 T CA 0.917 62.959 62.100 -0.097 0.000 1.140 110 T CB 0.569 69.446 68.868 0.016 0.000 0.885 110 T HN 0.404 nan 8.240 nan 0.000 0.464 111 G N 0.046 108.713 108.800 -0.222 0.000 2.195 111 G HA2 -0.164 3.796 3.960 0.000 0.000 0.224 111 G HA3 -0.164 3.796 3.960 0.000 0.000 0.224 111 G C -0.095 174.616 174.900 -0.315 0.000 0.990 111 G CA 0.023 44.948 45.100 -0.291 0.000 0.639 111 G HN 0.580 nan 8.290 nan 0.000 0.514 112 Y N 0.305 120.571 120.300 -0.057 0.000 2.418 112 Y HA 0.704 5.254 4.550 0.000 0.000 0.327 112 Y C 1.531 177.375 175.900 -0.093 0.000 1.309 112 Y CA -1.195 56.859 58.100 -0.076 0.000 1.423 112 Y CB 0.261 38.669 38.460 -0.087 0.000 1.423 112 Y HN 0.102 nan 8.280 nan 0.000 0.532 113 L N 1.405 122.673 121.223 0.074 0.000 2.485 113 L HA 0.013 4.353 4.340 0.000 0.000 0.275 113 L C 1.414 178.245 176.870 -0.066 0.000 1.207 113 L CA -0.106 54.705 54.840 -0.049 0.000 0.855 113 L CB 0.411 42.420 42.059 -0.082 0.000 1.114 113 L HN 0.610 nan 8.230 nan 0.000 0.485 114 K N 1.959 122.274 120.400 -0.142 0.000 2.211 114 K HA -0.033 4.287 4.320 0.000 0.000 0.203 114 K C 1.101 177.665 176.600 -0.060 0.000 1.050 114 K CA 1.426 57.657 56.287 -0.094 0.000 0.945 114 K CB -0.031 32.385 32.500 -0.139 0.000 0.732 114 K HN 0.913 nan 8.250 nan 0.000 0.451 115 G N -1.783 106.930 108.800 -0.144 0.000 2.260 115 G HA2 -0.167 3.793 3.960 0.000 0.000 0.179 115 G HA3 -0.167 3.793 3.960 0.000 0.000 0.179 115 G C -0.256 174.618 174.900 -0.044 0.000 1.002 115 G CA 0.004 45.068 45.100 -0.060 0.000 0.677 115 G HN 0.337 nan 8.290 nan 0.000 0.486 116 Y N 0.261 120.497 120.300 -0.105 0.000 2.598 116 Y HA 0.897 5.447 4.550 0.000 0.000 0.340 116 Y C -0.124 175.651 175.900 -0.209 0.000 1.038 116 Y CA -0.881 57.068 58.100 -0.251 0.000 1.100 116 Y CB 1.442 39.703 38.460 -0.331 0.000 1.281 116 Y HN 0.127 nan 8.280 nan 0.000 0.488 117 T N 3.089 117.580 114.554 -0.106 0.000 2.894 117 T HA 0.516 4.866 4.350 0.000 0.000 0.309 117 T C -1.674 172.986 174.700 -0.067 0.000 1.208 117 T CA -0.771 61.274 62.100 -0.090 0.000 1.016 117 T CB 1.562 70.320 68.868 -0.184 0.000 1.192 117 T HN 0.545 nan 8.240 nan 0.000 0.491 118 L N 2.503 123.731 121.223 0.008 0.000 2.333 118 L HA 0.713 5.053 4.340 0.000 0.000 0.280 118 L C -0.626 176.170 176.870 -0.123 0.000 1.004 118 L CA -0.795 54.052 54.840 0.012 0.000 0.820 118 L CB 1.359 43.459 42.059 0.069 0.000 1.247 118 L HN 0.462 nan 8.230 nan 0.000 0.416 119 V N 2.466 122.265 119.914 -0.191 0.000 2.540 119 V HA 0.470 4.590 4.120 0.000 0.000 0.302 119 V C -0.087 175.877 176.094 -0.217 0.000 1.035 119 V CA -0.742 61.361 62.300 -0.329 0.000 0.873 119 V CB 2.621 34.059 31.823 -0.642 0.000 0.992 119 V HN 0.753 nan 8.190 nan 0.000 0.428 120 E N 3.093 123.138 120.200 -0.258 0.000 2.187 120 E HA 0.560 4.910 4.350 0.000 0.000 0.268 120 E C -1.905 174.551 176.600 -0.240 0.000 0.896 120 E CA -0.495 55.836 56.400 -0.115 0.000 0.766 120 E CB 1.747 31.431 29.700 -0.025 0.000 1.142 120 E HN 0.652 nan 8.360 nan 0.000 0.408 121 Y N 1.410 121.821 120.300 0.185 0.000 2.549 121 Y HA 0.153 4.703 4.550 0.000 0.000 0.339 121 Y C 1.290 177.344 175.900 0.257 0.000 1.053 121 Y CA -0.619 57.597 58.100 0.194 0.000 1.105 121 Y CB 1.753 40.331 38.460 0.198 0.000 1.258 121 Y HN 0.626 nan 8.280 nan 0.000 0.478 122 E N 0.136 120.571 120.200 0.392 0.000 2.158 122 E HA -0.049 4.301 4.350 0.000 0.000 0.191 122 E C 0.015 176.883 176.600 0.447 0.000 0.982 122 E CA 0.997 57.594 56.400 0.328 0.000 0.823 122 E CB 0.336 30.173 29.700 0.228 0.000 0.766 122 E HN 0.725 nan 8.360 nan 0.000 0.468 123 T N -3.336 111.474 114.554 0.427 0.000 2.942 123 T HA 0.135 4.485 4.350 0.000 0.000 0.289 123 T C 0.436 175.225 174.700 0.149 0.000 1.044 123 T CA -0.808 61.510 62.100 0.363 0.000 1.023 123 T CB 0.986 69.975 68.868 0.202 0.000 1.123 123 T HN 0.084 nan 8.240 nan 0.000 0.512 124 Y N 2.058 122.130 120.300 -0.381 0.000 2.145 124 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 124 Y C 2.559 178.320 175.900 -0.232 0.000 1.145 124 Y CA 2.343 59.983 58.100 -0.766 0.000 1.148 124 Y CB -0.291 37.643 38.460 -0.877 0.000 0.981 124 Y HN 0.847 nan 8.280 nan 0.000 0.507 125 K N 0.174 120.550 120.400 -0.040 0.000 2.032 125 K HA -0.219 4.101 4.320 0.000 0.000 0.209 125 K C 1.756 178.264 176.600 -0.152 0.000 1.048 125 K CA 2.236 58.483 56.287 -0.066 0.000 0.927 125 K CB -0.626 31.886 32.500 0.020 0.000 0.712 125 K HN 0.423 nan 8.250 nan 0.000 0.441 126 E N 0.699 120.818 120.200 -0.134 0.000 2.085 126 E HA -0.201 4.149 4.350 0.000 0.000 0.194 126 E C 2.205 178.461 176.600 -0.574 0.000 0.994 126 E CA 1.200 57.427 56.400 -0.288 0.000 0.801 126 E CB -0.259 29.322 29.700 -0.198 0.000 0.743 126 E HN 0.540 nan 8.360 nan 0.000 0.453 127 A N 1.429 124.039 122.820 -0.349 0.000 1.845 127 A HA -0.288 4.032 4.320 0.000 0.000 0.215 127 A C 2.180 179.486 177.584 -0.465 0.000 1.195 127 A CA 1.798 53.686 52.037 -0.248 0.000 0.616 127 A CB -0.702 18.410 19.000 0.187 0.000 0.832 127 A HN 0.253 nan 8.150 nan 0.000 0.443 128 Q N -0.507 119.019 119.800 -0.455 0.000 2.135 128 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 128 Q C 2.121 177.913 176.000 -0.346 0.000 0.981 128 Q CA 1.652 57.184 55.803 -0.452 0.000 0.856 128 Q CB -0.371 28.129 28.738 -0.397 0.000 0.902 128 Q HN 0.607 nan 8.270 nan 0.000 0.425 129 A N 0.998 123.653 122.820 -0.275 0.000 1.851 129 A HA -0.182 4.138 4.320 0.000 0.000 0.216 129 A C 2.349 179.718 177.584 -0.358 0.000 1.195 129 A CA 1.998 53.958 52.037 -0.127 0.000 0.622 129 A CB -1.273 17.751 19.000 0.040 0.000 0.831 129 A HN 0.586 nan 8.150 nan 0.000 0.444 130 A N -0.944 121.477 122.820 -0.665 0.000 1.940 130 A HA -0.161 4.159 4.320 0.000 0.000 0.219 130 A C 2.290 179.402 177.584 -0.787 0.000 1.176 130 A CA 2.032 53.348 52.037 -1.201 0.000 0.631 130 A CB -0.557 18.075 19.000 -0.614 0.000 0.814 130 A HN 0.650 nan 8.150 nan 0.000 0.446 131 M N 0.135 119.408 119.600 -0.545 0.000 2.065 131 M HA -0.239 4.242 4.480 0.000 0.000 0.259 131 M C 2.295 178.379 176.300 -0.359 0.000 1.071 131 M CA 2.494 57.520 55.300 -0.456 0.000 1.109 131 M CB -0.390 31.847 32.600 -0.605 0.000 1.313 131 M HN 0.688 nan 8.290 nan 0.000 0.408 132 E N -1.029 118.989 120.200 -0.303 0.000 2.077 132 E HA -0.141 4.209 4.350 0.000 0.000 0.193 132 E C 1.791 178.281 176.600 -0.184 0.000 0.989 132 E CA 1.467 57.754 56.400 -0.189 0.000 0.800 132 E CB -0.879 28.750 29.700 -0.118 0.000 0.746 132 E HN 0.625 nan 8.360 nan 0.000 0.452 133 G N 0.326 108.978 108.800 -0.247 0.000 2.848 133 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 133 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 133 G C 1.294 176.040 174.900 -0.256 0.000 1.152 133 G CA 0.227 45.236 45.100 -0.152 0.000 0.789 133 G HN 0.216 nan 8.290 nan 0.000 0.531 134 L N -1.120 119.872 121.223 -0.386 0.000 2.902 134 L HA 0.261 4.601 4.340 0.000 0.000 0.254 134 L C 0.539 177.276 176.870 -0.222 0.000 1.115 134 L CA -0.410 54.216 54.840 -0.356 0.000 0.947 134 L CB 0.212 41.894 42.059 -0.628 0.000 1.369 134 L HN -0.048 nan 8.230 nan 0.000 0.538 135 N N 1.539 120.121 118.700 -0.197 0.000 2.423 135 N HA 0.153 4.893 4.740 0.000 0.000 0.275 135 N C 0.957 176.415 175.510 -0.088 0.000 1.283 135 N CA 1.509 54.485 53.050 -0.124 0.000 0.932 135 N CB 0.744 39.160 38.487 -0.119 0.000 1.185 135 N HN 0.418 nan 8.380 nan 0.000 0.483 136 G N 2.667 111.428 108.800 -0.065 0.000 2.313 136 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 136 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 136 G C 0.221 175.093 174.900 -0.046 0.000 1.023 136 G CA -0.094 44.979 45.100 -0.046 0.000 0.626 136 G HN 0.618 nan 8.290 nan 0.000 0.503 137 Q N 0.932 120.694 119.800 -0.064 0.000 2.624 137 Q HA 0.299 4.639 4.340 0.000 0.000 0.256 137 Q C -0.224 175.751 176.000 -0.041 0.000 1.119 137 Q CA 0.662 56.430 55.803 -0.057 0.000 0.995 137 Q CB 0.427 29.116 28.738 -0.082 0.000 1.318 137 Q HN 0.477 nan 8.270 nan 0.000 0.534 138 D N 0.541 120.921 120.400 -0.034 0.000 2.193 138 D HA 0.381 5.021 4.640 0.000 0.000 0.249 138 D C -1.583 174.705 176.300 -0.020 0.000 1.034 138 D CA -0.470 53.515 54.000 -0.025 0.000 0.902 138 D CB 1.168 41.952 40.800 -0.027 0.000 1.182 138 D HN 0.195 nan 8.370 nan 0.000 0.436 139 L N 4.260 125.475 121.223 -0.013 0.000 2.504 139 L HA 0.332 4.672 4.340 0.000 0.000 0.265 139 L C -0.234 176.612 176.870 -0.041 0.000 0.975 139 L CA -0.291 54.548 54.840 -0.002 0.000 0.864 139 L CB 0.749 42.832 42.059 0.039 0.000 1.212 139 L HN 0.658 nan 8.230 nan 0.000 0.416 140 M N 4.852 124.405 119.600 -0.079 0.000 2.297 140 M HA -0.184 4.296 4.480 0.000 0.000 0.200 140 M C 1.049 177.219 176.300 -0.218 0.000 0.414 140 M CA 1.173 56.360 55.300 -0.187 0.000 0.449 140 M CB -1.859 30.547 32.600 -0.323 0.000 1.436 140 M HN 1.154 nan 8.290 nan 0.000 0.912 141 G N 0.761 109.490 108.800 -0.118 0.000 2.246 141 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 141 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 141 G C -0.391 174.472 174.900 -0.061 0.000 1.055 141 G CA 0.881 45.928 45.100 -0.089 0.000 0.851 141 G HN 0.745 nan 8.290 nan 0.000 0.500 142 Q N -0.557 119.219 119.800 -0.040 0.000 2.327 142 Q HA 0.475 4.815 4.340 0.000 0.000 0.265 142 Q C -2.932 173.068 176.000 0.000 0.000 0.993 142 Q CA -1.861 53.939 55.803 -0.004 0.000 0.885 142 Q CB 2.996 31.755 28.738 0.035 0.000 1.379 142 Q HN 0.175 nan 8.270 nan 0.000 0.408 143 P HA 0.234 nan 4.420 nan 0.000 0.279 143 P C -0.778 176.523 177.300 0.002 0.000 1.239 143 P CA -0.078 63.019 63.100 -0.004 0.000 0.789 143 P CB 0.667 32.364 31.700 -0.006 0.000 0.933 144 I N -0.999 119.569 120.570 -0.004 0.000 2.569 144 I HA 0.537 4.707 4.170 0.000 0.000 0.296 144 I C -0.564 175.544 176.117 -0.014 0.000 1.028 144 I CA -0.881 60.419 61.300 0.000 0.000 1.082 144 I CB 2.290 40.304 38.000 0.024 0.000 1.264 144 I HN 0.047 nan 8.210 nan 0.000 0.429 145 S N 4.414 120.105 115.700 -0.015 0.000 2.462 145 S HA 0.652 5.122 4.470 0.000 0.000 0.294 145 S C -0.334 174.251 174.600 -0.025 0.000 1.144 145 S CA -0.598 57.591 58.200 -0.020 0.000 1.088 145 S CB 1.792 64.991 63.200 -0.002 0.000 1.009 145 S HN 0.476 nan 8.310 nan 0.000 0.484 146 V N 4.102 123.992 119.914 -0.040 0.000 2.443 146 V HA 0.504 4.624 4.120 0.000 0.000 0.293 146 V C -0.683 175.352 176.094 -0.098 0.000 1.021 146 V CA -0.667 61.605 62.300 -0.046 0.000 0.848 146 V CB 1.686 33.480 31.823 -0.048 0.000 0.998 146 V HN 0.820 nan 8.190 nan 0.000 0.424 147 D N 1.844 122.211 120.400 -0.054 0.000 2.566 147 D HA 0.394 5.034 4.640 0.000 0.000 0.254 147 D C -0.808 175.450 176.300 -0.069 0.000 1.090 147 D CA -0.474 53.476 54.000 -0.084 0.000 1.034 147 D CB 1.831 42.668 40.800 0.062 0.000 1.434 147 D HN 0.382 nan 8.370 nan 0.000 0.509 148 W N 0.297 121.652 121.300 0.092 0.000 2.170 148 W HA 0.165 4.825 4.660 0.000 0.000 0.336 148 W C 1.670 178.210 176.519 0.035 0.000 1.283 148 W CA -0.555 56.858 57.345 0.115 0.000 1.224 148 W CB 0.508 30.058 29.460 0.150 0.000 1.132 148 W HN 0.365 nan 8.180 nan 0.000 0.571 149 C N 2.367 121.791 119.300 0.207 0.000 2.522 149 C HA 0.191 4.651 4.460 0.000 0.000 0.280 149 C C 0.642 175.294 174.990 -0.563 0.000 1.303 149 C CA 0.189 59.033 59.018 -0.291 0.000 1.709 149 C CB -1.055 26.373 27.740 -0.520 0.000 2.071 149 C HN 0.437 nan 8.230 nan 0.000 0.492 150 F N 0.651 120.688 119.950 0.145 0.000 2.522 150 F HA 0.590 5.117 4.527 0.000 0.000 0.324 150 F C 0.094 175.941 175.800 0.078 0.000 1.077 150 F CA -0.816 57.221 58.000 0.062 0.000 0.944 150 F CB 1.218 40.224 39.000 0.010 0.000 1.175 150 F HN 0.063 nan 8.300 nan 0.000 0.468 151 V N -0.371 119.668 119.914 0.209 0.000 2.864 151 V HA 0.558 4.678 4.120 0.000 0.000 0.314 151 V C 0.660 176.800 176.094 0.078 0.000 1.073 151 V CA -1.151 61.219 62.300 0.116 0.000 0.956 151 V CB 2.045 33.916 31.823 0.079 0.000 1.023 151 V HN 0.819 nan 8.190 nan 0.000 0.435 152 R N 1.853 122.378 120.500 0.042 0.000 2.241 152 R HA 0.278 4.618 4.340 0.000 0.000 0.224 152 R C 0.865 177.173 176.300 0.013 0.000 1.101 152 R CA 1.197 57.307 56.100 0.018 0.000 0.995 152 R CB -0.088 30.215 30.300 0.006 0.000 0.870 152 R HN 1.063 nan 8.270 nan 0.000 0.463 153 G N 0.306 109.118 108.800 0.020 0.000 2.489 153 G HA2 0.291 4.251 3.960 0.000 0.000 0.305 153 G HA3 0.291 4.251 3.960 0.000 0.000 0.305 153 G C -2.691 172.219 174.900 0.017 0.000 1.311 153 G CA -0.920 44.188 45.100 0.014 0.000 0.813 153 G HN -0.096 nan 8.290 nan 0.000 0.480 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.106 63.100 0.010 0.000 0.800 154 P CB 0.000 31.703 31.700 0.006 0.000 0.726