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 2zfh_1_C DATA FIRST_RESID 63 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTDFVRSVHP YEVAEVIALP VEQGNFPYLQ DATA SEQUENCE WVRQVT 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 63 Y HA 0.000 nan 4.550 nan 0.000 0.201 63 Y C 0.000 175.963 175.900 0.105 0.000 1.272 63 Y CA 0.000 58.237 58.100 0.228 0.000 1.940 63 Y CB 0.000 38.632 38.460 0.287 0.000 1.050 64 V N 8.438 127.975 119.914 -0.629 0.000 2.385 64 V HA 0.355 4.474 4.120 -0.000 0.000 0.269 64 V C -2.127 173.415 176.094 -0.921 0.000 1.043 64 V CA -1.848 60.131 62.300 -0.535 0.000 0.906 64 V CB 0.958 32.602 31.823 -0.297 0.000 0.995 64 V HN 0.588 nan 8.190 nan 0.000 0.467 65 P HA 0.163 nan 4.420 nan 0.000 0.262 65 P C 1.011 178.220 177.300 -0.152 0.000 1.182 65 P CA 1.287 64.251 63.100 -0.227 0.000 0.761 65 P CB 0.533 32.211 31.700 -0.036 0.000 0.795 66 G N 2.655 111.457 108.800 0.004 0.000 2.179 66 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 66 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 66 G C 1.162 176.076 174.900 0.022 0.000 0.977 66 G CA 0.583 45.709 45.100 0.043 0.000 0.641 66 G HN 0.599 nan 8.290 nan 0.000 0.533 67 S N -1.378 114.287 115.700 -0.058 0.000 2.489 67 S HA 0.479 4.949 4.470 -0.000 0.000 0.228 67 S C 0.828 175.488 174.600 0.099 0.000 0.995 67 S CA 0.941 59.128 58.200 -0.021 0.000 0.934 67 S CB 0.563 63.693 63.200 -0.117 0.000 0.771 67 S HN 0.946 nan 8.310 nan 0.000 0.522 68 V N 1.076 121.128 119.914 0.230 0.000 2.769 68 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 68 V C -0.359 175.822 176.094 0.145 0.000 1.061 68 V CA -0.579 61.830 62.300 0.182 0.000 0.931 68 V CB 2.090 34.038 31.823 0.209 0.000 1.010 68 V HN 0.352 nan 8.190 nan 0.000 0.433 69 S N 1.502 117.251 115.700 0.082 0.000 2.595 69 S HA 0.866 5.336 4.470 -0.000 0.000 0.281 69 S C -0.613 174.008 174.600 0.035 0.000 1.117 69 S CA -0.467 57.774 58.200 0.070 0.000 0.873 69 S CB 1.998 65.232 63.200 0.057 0.000 1.108 69 S HN 1.099 nan 8.310 nan 0.000 0.477 70 A N 1.106 123.941 122.820 0.025 0.000 2.287 70 A HA 0.837 5.157 4.320 -0.000 0.000 0.317 70 A C -0.313 177.213 177.584 -0.096 0.000 1.220 70 A CA -0.632 51.362 52.037 -0.072 0.000 0.835 70 A CB 0.573 19.520 19.000 -0.089 0.000 1.180 70 A HN 1.026 nan 8.150 nan 0.000 0.500 71 A N 2.069 124.794 122.820 -0.158 0.000 2.337 71 A HA 0.838 5.158 4.320 -0.000 0.000 0.329 71 A C -1.021 176.435 177.584 -0.214 0.000 1.146 71 A CA -0.385 51.611 52.037 -0.069 0.000 0.800 71 A CB 0.439 19.434 19.000 -0.008 0.000 1.220 71 A HN 0.670 nan 8.150 nan 0.000 0.472 72 F N 1.221 121.186 119.950 0.026 0.000 2.469 72 F HA 0.610 5.136 4.527 -0.002 0.000 0.332 72 F C 0.034 175.844 175.800 0.016 0.000 1.103 72 F CA -0.452 57.562 58.000 0.024 0.000 0.979 72 F CB 2.350 41.361 39.000 0.019 0.000 1.137 72 F HN 0.280 nan 8.300 nan 0.000 0.463 73 V N 1.497 121.520 119.914 0.182 0.000 2.733 73 V HA 0.509 4.628 4.120 -0.000 0.000 0.306 73 V C -0.553 175.620 176.094 0.133 0.000 1.084 73 V CA -0.948 61.421 62.300 0.116 0.000 0.905 73 V CB 2.357 34.230 31.823 0.083 0.000 1.010 73 V HN 0.828 nan 8.190 nan 0.000 0.424 74 T N 0.593 115.221 114.554 0.123 0.000 2.859 74 T HA 0.761 5.110 4.350 -0.000 0.000 0.281 74 T C -0.423 174.415 174.700 0.230 0.000 1.005 74 T CA -0.560 61.624 62.100 0.141 0.000 1.025 74 T CB 1.440 70.367 68.868 0.099 0.000 0.977 74 T HN 0.671 nan 8.240 nan 0.000 0.458 75 C N 3.610 123.006 119.300 0.159 0.000 2.889 75 C HA 0.595 5.055 4.460 -0.000 0.000 0.307 75 C C -1.194 173.802 174.990 0.009 0.000 1.251 75 C CA -1.490 57.568 59.018 0.067 0.000 1.593 75 C CB 2.319 30.046 27.740 -0.022 0.000 2.104 75 C HN 0.684 nan 8.230 nan 0.000 0.476 76 P HA -0.103 nan 4.420 nan 0.000 0.216 76 P C -0.169 177.109 177.300 -0.038 0.000 1.153 76 P CA 1.868 64.924 63.100 -0.074 0.000 0.848 76 P CB 0.061 31.621 31.700 -0.234 0.000 0.787 77 N N -2.274 116.386 118.700 -0.068 0.000 2.934 77 N HA 0.072 4.812 4.740 -0.000 0.000 0.253 77 N C 0.500 175.988 175.510 -0.036 0.000 1.466 77 N CA -0.843 52.185 53.050 -0.037 0.000 0.858 77 N CB 0.246 38.710 38.487 -0.038 0.000 1.459 77 N HN -0.265 nan 8.380 nan 0.000 0.532 78 E N -0.295 119.894 120.200 -0.019 0.000 2.204 78 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 78 E C 1.122 177.709 176.600 -0.021 0.000 0.990 78 E CA 0.937 57.330 56.400 -0.012 0.000 0.821 78 E CB 0.135 29.833 29.700 -0.003 0.000 0.750 78 E HN 0.582 nan 8.360 nan 0.000 0.477 79 K N -0.030 120.351 120.400 -0.032 0.000 2.025 79 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 79 K C 1.971 178.541 176.600 -0.050 0.000 1.049 79 K CA 1.269 57.534 56.287 -0.036 0.000 0.933 79 K CB 0.062 32.538 32.500 -0.040 0.000 0.714 79 K HN -0.020 nan 8.250 nan 0.000 0.438 80 V N 1.177 121.042 119.914 -0.082 0.000 2.358 80 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 80 V C 2.378 178.425 176.094 -0.078 0.000 1.047 80 V CA 1.875 64.104 62.300 -0.117 0.000 1.035 80 V CB -0.572 31.121 31.823 -0.216 0.000 0.658 80 V HN 0.511 nan 8.190 nan 0.000 0.452 81 A N -0.223 122.566 122.820 -0.052 0.000 1.883 81 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 81 A C 2.297 179.885 177.584 0.007 0.000 1.186 81 A CA 2.250 54.281 52.037 -0.010 0.000 0.624 81 A CB -0.495 18.508 19.000 0.006 0.000 0.822 81 A HN 0.524 nan 8.150 nan 0.000 0.444 82 K N -0.479 119.922 120.400 0.001 0.000 2.097 82 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 82 K C 2.015 178.625 176.600 0.016 0.000 1.049 82 K CA 1.506 57.799 56.287 0.010 0.000 0.933 82 K CB -0.151 32.352 32.500 0.005 0.000 0.717 82 K HN 0.641 nan 8.250 nan 0.000 0.442 83 E N 0.605 120.809 120.200 0.005 0.000 2.051 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 83 E C 2.055 178.687 176.600 0.052 0.000 0.991 83 E CA 1.052 57.462 56.400 0.017 0.000 0.799 83 E CB -0.091 29.604 29.700 -0.008 0.000 0.748 83 E HN 0.304 nan 8.360 nan 0.000 0.449 84 I N 1.197 121.795 120.570 0.047 0.000 2.252 84 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 84 I C 2.613 178.810 176.117 0.132 0.000 1.102 84 I CA 0.785 62.151 61.300 0.109 0.000 1.385 84 I CB -0.344 37.699 38.000 0.073 0.000 1.064 84 I HN 0.055 nan 8.210 nan 0.000 0.414 85 A N 1.197 124.063 122.820 0.078 0.000 1.877 85 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 85 A C 2.390 180.005 177.584 0.051 0.000 1.186 85 A CA 1.553 53.627 52.037 0.062 0.000 0.620 85 A CB -0.578 18.448 19.000 0.042 0.000 0.822 85 A HN 0.316 nan 8.150 nan 0.000 0.443 86 R N -0.507 120.020 120.500 0.045 0.000 2.096 86 R HA -0.029 4.310 4.340 -0.000 0.000 0.235 86 R C 2.427 178.740 176.300 0.021 0.000 1.127 86 R CA 1.134 57.252 56.100 0.030 0.000 0.968 86 R CB -0.434 29.882 30.300 0.026 0.000 0.861 86 R HN 0.516 nan 8.270 nan 0.000 0.440 87 A N 1.042 123.896 122.820 0.056 0.000 1.898 87 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 87 A C 2.380 179.899 177.584 -0.109 0.000 1.181 87 A CA 1.598 53.653 52.037 0.030 0.000 0.620 87 A CB -0.672 18.463 19.000 0.225 0.000 0.819 87 A HN 0.240 nan 8.150 nan 0.000 0.442 88 V N -2.533 117.364 119.914 -0.029 0.000 2.515 88 V HA -0.136 3.983 4.120 -0.000 0.000 0.250 88 V C 2.127 178.151 176.094 -0.117 0.000 1.058 88 V CA 2.078 64.307 62.300 -0.118 0.000 1.064 88 V CB -1.163 30.675 31.823 0.026 0.000 0.675 88 V HN 0.176 nan 8.190 nan 0.000 0.461 89 V N 0.878 120.755 119.914 -0.062 0.000 2.379 89 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 89 V C 2.749 178.796 176.094 -0.078 0.000 1.044 89 V CA 2.363 64.627 62.300 -0.059 0.000 1.036 89 V CB -0.545 31.271 31.823 -0.013 0.000 0.664 89 V HN 0.763 nan 8.190 nan 0.000 0.453 90 E N 0.686 120.839 120.200 -0.077 0.000 2.077 90 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 90 E C 1.871 178.401 176.600 -0.117 0.000 0.989 90 E CA 1.262 57.614 56.400 -0.079 0.000 0.800 90 E CB -0.030 29.632 29.700 -0.063 0.000 0.746 90 E HN 0.581 nan 8.360 nan 0.000 0.452 91 K N 0.197 120.490 120.400 -0.179 0.000 2.487 91 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 91 K C 0.039 176.532 176.600 -0.178 0.000 1.027 91 K CA 0.160 56.320 56.287 -0.212 0.000 1.054 91 K CB 0.102 32.382 32.500 -0.366 0.000 0.824 91 K HN 0.108 nan 8.250 nan 0.000 0.510 92 R N 0.081 120.489 120.500 -0.153 0.000 3.641 92 R HA -0.188 4.152 4.340 -0.000 0.000 0.286 92 R C 0.443 176.653 176.300 -0.151 0.000 1.153 92 R CA 0.295 56.307 56.100 -0.148 0.000 0.775 92 R CB -2.388 27.830 30.300 -0.136 0.000 1.215 92 R HN 0.261 nan 8.270 nan 0.000 0.474 93 L N -0.484 120.647 121.223 -0.154 0.000 2.591 93 L HA 0.271 4.610 4.340 -0.000 0.000 0.228 93 L C 0.832 177.640 176.870 -0.102 0.000 1.133 93 L CA 0.562 55.327 54.840 -0.125 0.000 0.880 93 L CB 0.371 42.349 42.059 -0.135 0.000 1.033 93 L HN 0.415 nan 8.230 nan 0.000 0.450 94 A N -1.826 120.923 122.820 -0.119 0.000 2.605 94 A HA 0.681 5.001 4.320 -0.000 0.000 0.294 94 A C 0.170 177.659 177.584 -0.158 0.000 1.062 94 A CA 0.059 52.028 52.037 -0.113 0.000 0.682 94 A CB 0.874 19.839 19.000 -0.059 0.000 1.278 94 A HN -0.042 nan 8.150 nan 0.000 0.410 95 A N -0.098 122.595 122.820 -0.212 0.000 1.903 95 A HA 0.425 4.745 4.320 -0.000 0.000 0.213 95 A C 1.148 178.720 177.584 -0.019 0.000 1.185 95 A CA 1.753 53.581 52.037 -0.349 0.000 0.628 95 A CB -0.886 17.683 19.000 -0.719 0.000 0.830 95 A HN 2.495 nan 8.150 nan 0.000 0.446 96 C N -3.840 115.506 119.300 0.076 0.000 3.312 96 C HA 0.725 5.185 4.460 -0.000 0.000 0.332 96 C C -1.152 173.890 174.990 0.086 0.000 1.340 96 C CA -0.979 58.130 59.018 0.152 0.000 1.265 96 C CB 1.019 28.941 27.740 0.303 0.000 1.563 96 C HN 0.337 nan 8.230 nan 0.000 0.471 97 V N 2.709 122.664 119.914 0.069 0.000 2.638 97 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 97 V C -1.066 175.047 176.094 0.031 0.000 1.052 97 V CA -0.290 62.029 62.300 0.033 0.000 0.885 97 V CB 2.000 33.840 31.823 0.027 0.000 0.999 97 V HN 0.892 nan 8.190 nan 0.000 0.424 98 N N 4.354 123.060 118.700 0.010 0.000 2.424 98 N HA 0.566 5.306 4.740 -0.000 0.000 0.271 98 N C -0.966 174.554 175.510 0.017 0.000 0.985 98 N CA -0.345 52.713 53.050 0.012 0.000 0.921 98 N CB 2.302 40.791 38.487 0.003 0.000 1.149 98 N HN 0.551 nan 8.380 nan 0.000 0.492 99 L N 3.178 124.416 121.223 0.024 0.000 2.275 99 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 99 L C 0.132 177.024 176.870 0.036 0.000 1.046 99 L CA -0.566 54.293 54.840 0.032 0.000 0.805 99 L CB 0.982 43.057 42.059 0.026 0.000 1.193 99 L HN 0.322 nan 8.230 nan 0.000 0.426 100 I N 6.011 126.612 120.570 0.051 0.000 2.330 100 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 100 I C -1.991 174.154 176.117 0.046 0.000 1.025 100 I CA -1.772 59.559 61.300 0.052 0.000 1.197 100 I CB 1.509 39.554 38.000 0.075 0.000 1.358 100 I HN 0.366 nan 8.210 nan 0.000 0.467 101 P HA 0.155 nan 4.420 nan 0.000 0.278 101 P C -0.806 176.511 177.300 0.029 0.000 1.266 101 P CA -0.204 62.913 63.100 0.029 0.000 0.807 101 P CB 0.764 32.477 31.700 0.021 0.000 1.094 102 Q N -1.515 118.301 119.800 0.026 0.000 2.463 102 Q HA -0.181 4.159 4.340 -0.000 0.000 0.299 102 Q C -0.462 175.555 176.000 0.029 0.000 1.353 102 Q CA 0.142 55.959 55.803 0.025 0.000 0.828 102 Q CB -1.829 26.921 28.738 0.020 0.000 1.157 102 Q HN 0.364 nan 8.270 nan 0.000 0.436 103 I N 0.035 120.627 120.570 0.036 0.000 2.532 103 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 103 I C 0.733 176.874 176.117 0.040 0.000 1.014 103 I CA 0.444 61.767 61.300 0.038 0.000 1.340 103 I CB 1.796 39.824 38.000 0.046 0.000 1.422 103 I HN -0.055 nan 8.210 nan 0.000 0.528 104 T N 4.437 119.013 114.554 0.037 0.000 2.772 104 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 104 T C -0.317 174.415 174.700 0.053 0.000 0.994 104 T CA -0.556 61.569 62.100 0.042 0.000 0.951 104 T CB 0.649 69.535 68.868 0.030 0.000 0.933 104 T HN 0.474 nan 8.240 nan 0.000 0.447 105 S N 3.582 119.330 115.700 0.080 0.000 2.429 105 S HA 0.539 5.009 4.470 -0.000 0.000 0.302 105 S C -0.080 174.631 174.600 0.185 0.000 1.115 105 S CA -0.659 57.612 58.200 0.119 0.000 1.095 105 S CB 0.318 63.583 63.200 0.108 0.000 0.987 105 S HN 0.546 nan 8.310 nan 0.000 0.474 106 I N 5.099 125.765 120.570 0.159 0.000 2.382 106 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 106 I C -0.856 175.369 176.117 0.182 0.000 1.002 106 I CA -0.787 60.573 61.300 0.101 0.000 1.135 106 I CB 0.871 38.891 38.000 0.034 0.000 1.288 106 I HN 0.707 nan 8.210 nan 0.000 0.448 107 Y N 3.350 123.635 120.300 -0.025 0.000 2.705 107 Y HA 0.620 5.169 4.550 -0.002 0.000 0.332 107 Y C -1.104 174.814 175.900 0.030 0.000 1.221 107 Y CA -1.419 56.676 58.100 -0.009 0.000 1.059 107 Y CB 0.941 39.376 38.460 -0.043 0.000 1.298 107 Y HN 0.429 nan 8.280 nan 0.000 0.459 108 E N 1.382 121.650 120.200 0.112 0.000 2.212 108 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 108 E C -1.997 174.794 176.600 0.318 0.000 0.956 108 E CA -0.909 55.539 56.400 0.080 0.000 0.825 108 E CB 1.687 31.442 29.700 0.092 0.000 1.167 108 E HN 0.777 nan 8.360 nan 0.000 0.400 109 W N 4.766 126.031 121.300 -0.059 0.000 3.889 109 W HA 0.092 4.753 4.660 0.001 0.000 0.310 109 W C -0.998 175.507 176.519 -0.024 0.000 1.167 109 W CA -0.599 56.748 57.345 0.002 0.000 1.299 109 W CB 0.710 30.191 29.460 0.035 0.000 1.214 109 W HN 0.576 nan 8.180 nan 0.000 0.451 110 K N 3.071 123.374 120.400 -0.162 0.000 3.125 110 K HA -0.181 4.139 4.320 -0.000 0.000 0.268 110 K C 0.671 177.244 176.600 -0.046 0.000 1.078 110 K CA 1.503 57.696 56.287 -0.156 0.000 0.775 110 K CB -1.856 30.561 32.500 -0.139 0.000 1.253 110 K HN 1.397 nan 8.250 nan 0.000 0.486 111 G N -0.780 108.005 108.800 -0.025 0.000 2.166 111 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.260 111 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.260 111 G C 0.040 174.940 174.900 0.000 0.000 0.986 111 G CA 1.360 46.453 45.100 -0.011 0.000 0.683 111 G HN 0.379 nan 8.290 nan 0.000 0.527 112 K N -0.468 119.941 120.400 0.015 0.000 2.385 112 K HA 0.706 5.026 4.320 -0.000 0.000 0.248 112 K C 0.162 176.741 176.600 -0.035 0.000 0.955 112 K CA -0.969 55.316 56.287 -0.003 0.000 0.816 112 K CB 1.225 33.728 32.500 0.005 0.000 1.250 112 K HN 0.008 nan 8.250 nan 0.000 0.434 113 I N 2.798 123.330 120.570 -0.064 0.000 2.352 113 I HA 0.223 4.392 4.170 -0.000 0.000 0.290 113 I C 0.149 176.152 176.117 -0.191 0.000 1.036 113 I CA -0.354 60.873 61.300 -0.122 0.000 1.336 113 I CB 0.705 38.658 38.000 -0.078 0.000 1.407 113 I HN 0.435 nan 8.210 nan 0.000 0.497 114 E N 5.598 125.561 120.200 -0.395 0.000 2.214 114 E HA 0.453 4.803 4.350 -0.000 0.000 0.274 114 E C -0.608 175.797 176.600 -0.325 0.000 0.977 114 E CA -0.489 55.648 56.400 -0.439 0.000 0.827 114 E CB 2.050 31.278 29.700 -0.786 0.000 1.130 114 E HN 0.426 nan 8.360 nan 0.000 0.394 115 E N 1.939 122.052 120.200 -0.146 0.000 2.325 115 E HA 0.232 4.582 4.350 -0.000 0.000 0.248 115 E C -1.240 175.366 176.600 0.011 0.000 0.912 115 E CA -0.469 55.907 56.400 -0.040 0.000 0.782 115 E CB 1.103 30.786 29.700 -0.028 0.000 1.264 115 E HN 0.261 nan 8.360 nan 0.000 0.417 116 D N 1.250 121.697 120.400 0.078 0.000 2.269 116 D HA 0.210 4.850 4.640 -0.000 0.000 0.244 116 D C -0.114 176.232 176.300 0.076 0.000 0.992 116 D CA -0.474 53.578 54.000 0.087 0.000 0.894 116 D CB 1.797 42.680 40.800 0.139 0.000 1.248 116 D HN 0.314 nan 8.370 nan 0.000 0.468 117 S N 0.340 116.077 115.700 0.060 0.000 2.525 117 S HA 0.602 5.072 4.470 -0.000 0.000 0.278 117 S C -0.063 174.572 174.600 0.059 0.000 1.234 117 S CA -0.561 57.669 58.200 0.050 0.000 1.058 117 S CB 1.899 65.120 63.200 0.035 0.000 0.983 117 S HN 0.415 nan 8.310 nan 0.000 0.495 118 E N 0.846 121.080 120.200 0.056 0.000 2.442 118 E HA 0.582 4.932 4.350 -0.000 0.000 0.271 118 E C -1.587 175.043 176.600 0.051 0.000 1.002 118 E CA -1.070 55.367 56.400 0.061 0.000 0.864 118 E CB 1.959 31.711 29.700 0.086 0.000 1.573 118 E HN 0.476 nan 8.360 nan 0.000 0.456 119 V N 1.630 121.577 119.914 0.054 0.000 2.656 119 V HA 0.359 4.479 4.120 -0.000 0.000 0.307 119 V C -1.034 175.105 176.094 0.074 0.000 1.051 119 V CA -0.802 61.529 62.300 0.052 0.000 0.893 119 V CB 1.718 33.561 31.823 0.034 0.000 0.999 119 V HN 0.412 nan 8.190 nan 0.000 0.426 120 L N 5.565 126.838 121.223 0.084 0.000 2.307 120 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 120 L C -0.375 176.564 176.870 0.116 0.000 1.023 120 L CA -0.019 54.894 54.840 0.121 0.000 0.810 120 L CB 1.391 43.538 42.059 0.146 0.000 1.231 120 L HN 0.653 nan 8.230 nan 0.000 0.423 121 M N 6.207 125.877 119.600 0.117 0.000 2.294 121 M HA 0.459 4.939 4.480 -0.000 0.000 0.335 121 M C -0.685 175.600 176.300 -0.025 0.000 1.079 121 M CA -0.269 55.064 55.300 0.055 0.000 0.982 121 M CB 1.884 34.514 32.600 0.049 0.000 1.651 121 M HN 0.631 nan 8.290 nan 0.000 0.437 122 M N 5.245 124.769 119.600 -0.126 0.000 2.072 122 M HA 0.551 5.031 4.480 -0.000 0.000 0.331 122 M C -1.753 174.411 176.300 -0.226 0.000 1.004 122 M CA -0.336 54.725 55.300 -0.398 0.000 0.952 122 M CB 0.691 33.070 32.600 -0.368 0.000 1.511 122 M HN 0.656 nan 8.290 nan 0.000 0.422 123 I N 4.546 124.980 120.570 -0.226 0.000 2.377 123 I HA 0.390 4.559 4.170 -0.000 0.000 0.293 123 I C -0.581 175.484 176.117 -0.086 0.000 0.987 123 I CA -0.844 60.395 61.300 -0.101 0.000 1.185 123 I CB 1.774 39.741 38.000 -0.055 0.000 1.341 123 I HN 0.600 nan 8.210 nan 0.000 0.455 124 K N 3.880 124.266 120.400 -0.024 0.000 2.265 124 K HA 0.628 4.948 4.320 -0.000 0.000 0.267 124 K C -0.416 176.161 176.600 -0.039 0.000 0.994 124 K CA -0.277 56.012 56.287 0.003 0.000 0.860 124 K CB 1.909 34.472 32.500 0.106 0.000 1.099 124 K HN 0.610 nan 8.250 nan 0.000 0.448 125 T N 0.836 115.364 114.554 -0.043 0.000 2.731 125 T HA 0.222 4.571 4.350 -0.000 0.000 0.300 125 T C -1.356 173.316 174.700 -0.046 0.000 1.283 125 T CA -0.750 61.306 62.100 -0.073 0.000 1.005 125 T CB 0.961 69.791 68.868 -0.063 0.000 1.420 125 T HN 0.514 nan 8.240 nan 0.000 0.503 126 Q N 1.213 120.979 119.800 -0.058 0.000 2.332 126 Q HA 0.283 4.623 4.340 -0.000 0.000 0.263 126 Q C 1.092 177.087 176.000 -0.008 0.000 0.979 126 Q CA -0.240 55.547 55.803 -0.027 0.000 0.885 126 Q CB 1.073 29.783 28.738 -0.046 0.000 1.218 126 Q HN 0.664 nan 8.270 nan 0.000 0.405 127 S N 1.092 116.801 115.700 0.014 0.000 2.402 127 S HA -0.196 4.273 4.470 -0.000 0.000 0.233 127 S C 1.871 176.474 174.600 0.006 0.000 1.030 127 S CA 1.638 59.849 58.200 0.018 0.000 1.003 127 S CB -0.147 63.069 63.200 0.027 0.000 0.813 127 S HN 0.821 nan 8.310 nan 0.000 0.477 128 S N 0.722 116.420 115.700 -0.004 0.000 2.474 128 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 128 S C 1.349 175.942 174.600 -0.011 0.000 0.997 128 S CA 0.534 58.729 58.200 -0.009 0.000 0.949 128 S CB -0.213 62.977 63.200 -0.015 0.000 0.766 128 S HN 0.256 nan 8.310 nan 0.000 0.517 129 L N 0.935 122.148 121.223 -0.016 0.000 2.585 129 L HA 0.377 4.716 4.340 -0.000 0.000 0.226 129 L C 2.173 179.041 176.870 -0.004 0.000 1.113 129 L CA 0.264 55.092 54.840 -0.019 0.000 0.876 129 L CB -0.383 41.652 42.059 -0.040 0.000 1.072 129 L HN 0.158 nan 8.230 nan 0.000 0.468 130 V N 0.925 120.841 119.914 0.004 0.000 2.332 130 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 130 V C -0.161 175.947 176.094 0.023 0.000 1.055 130 V CA 1.994 64.303 62.300 0.016 0.000 1.038 130 V CB -1.308 30.527 31.823 0.021 0.000 0.651 130 V HN 0.320 nan 8.190 nan 0.000 0.450 131 P HA -0.148 nan 4.420 nan 0.000 0.215 131 P C 1.718 179.038 177.300 0.033 0.000 1.157 131 P CA 2.036 65.150 63.100 0.023 0.000 0.868 131 P CB -0.147 31.563 31.700 0.016 0.000 0.788 132 A N -0.707 122.131 122.820 0.029 0.000 1.898 132 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 132 A C 2.126 179.757 177.584 0.078 0.000 1.181 132 A CA 1.360 53.423 52.037 0.042 0.000 0.620 132 A CB -1.671 17.338 19.000 0.015 0.000 0.819 132 A HN 0.161 nan 8.150 nan 0.000 0.442 133 L N -0.201 121.059 121.223 0.062 0.000 2.046 133 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 133 L C 2.353 179.298 176.870 0.126 0.000 1.077 133 L CA 2.828 57.726 54.840 0.097 0.000 0.747 133 L CB -1.010 41.079 42.059 0.051 0.000 0.896 133 L HN 0.336 nan 8.230 nan 0.000 0.432 134 T N -0.512 114.088 114.554 0.076 0.000 2.777 134 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 134 T C 1.465 176.196 174.700 0.052 0.000 1.040 134 T CA 1.430 63.562 62.100 0.053 0.000 1.141 134 T CB -0.320 68.568 68.868 0.032 0.000 0.868 134 T HN 0.411 nan 8.240 nan 0.000 0.444 135 D N 0.560 121.002 120.400 0.070 0.000 2.117 135 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 135 D C 1.712 178.059 176.300 0.078 0.000 0.982 135 D CA 0.728 54.766 54.000 0.063 0.000 0.828 135 D CB -0.425 40.416 40.800 0.069 0.000 0.967 135 D HN 0.332 nan 8.370 nan 0.000 0.464 136 F N 1.563 121.517 119.950 0.007 0.000 2.134 136 F HA -0.181 4.346 4.527 0.001 0.000 0.299 136 F C 2.172 177.986 175.800 0.023 0.000 1.097 136 F CA 0.918 58.925 58.000 0.011 0.000 1.264 136 F CB -0.353 38.649 39.000 0.004 0.000 1.001 136 F HN -0.232 nan 8.300 nan 0.000 0.479 137 V N 1.143 121.019 119.914 -0.064 0.000 2.343 137 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 137 V C 2.585 178.603 176.094 -0.127 0.000 1.051 137 V CA 2.298 64.528 62.300 -0.116 0.000 1.036 137 V CB -0.816 31.022 31.823 0.026 0.000 0.654 137 V HN 0.361 nan 8.190 nan 0.000 0.451 138 R N 0.643 121.092 120.500 -0.085 0.000 2.189 138 R HA -0.133 4.207 4.340 -0.000 0.000 0.223 138 R C 2.308 178.565 176.300 -0.072 0.000 1.092 138 R CA 1.574 57.640 56.100 -0.056 0.000 0.989 138 R CB -0.198 30.083 30.300 -0.031 0.000 0.876 138 R HN 0.665 nan 8.270 nan 0.000 0.457 139 S N -0.800 114.805 115.700 -0.158 0.000 2.501 139 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 139 S C 1.594 176.063 174.600 -0.219 0.000 0.997 139 S CA 0.438 58.542 58.200 -0.161 0.000 0.919 139 S CB 0.628 63.739 63.200 -0.148 0.000 0.778 139 S HN 0.260 nan 8.310 nan 0.000 0.523 140 V N -2.442 117.269 119.914 -0.339 0.000 3.477 140 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 140 V C 0.549 176.535 176.094 -0.181 0.000 1.433 140 V CA -0.529 61.592 62.300 -0.299 0.000 1.052 140 V CB -0.851 30.675 31.823 -0.496 0.000 0.895 140 V HN 0.535 nan 8.190 nan 0.000 0.438 141 H N 3.449 122.397 119.070 -0.203 0.000 2.683 141 H HA 0.326 4.882 4.556 0.001 0.000 0.339 141 H C -1.440 173.805 175.328 -0.139 0.000 1.081 141 H CA -0.873 55.082 56.048 -0.155 0.000 1.432 141 H CB 2.304 32.002 29.762 -0.106 0.000 1.462 141 H HN 0.197 nan 8.280 nan 0.000 0.557 142 P HA -0.112 nan 4.420 nan 0.000 0.223 142 P C -0.214 177.012 177.300 -0.123 0.000 1.151 142 P CA 0.864 63.755 63.100 -0.348 0.000 0.787 142 P CB 0.237 31.627 31.700 -0.516 0.000 0.788 143 Y N 0.336 120.739 120.300 0.172 0.000 2.316 143 Y HA 0.174 4.724 4.550 -0.000 0.000 0.324 143 Y C 2.159 178.141 175.900 0.137 0.000 1.267 143 Y CA -1.220 56.981 58.100 0.169 0.000 1.311 143 Y CB 0.297 38.867 38.460 0.183 0.000 1.267 143 Y HN -0.114 nan 8.280 nan 0.000 0.516 144 E N 0.400 120.764 120.200 0.273 0.000 2.047 144 E HA -0.034 4.315 4.350 -0.000 0.000 0.191 144 E C -0.589 176.086 176.600 0.124 0.000 0.987 144 E CA 0.959 57.459 56.400 0.166 0.000 0.799 144 E CB 0.224 30.020 29.700 0.159 0.000 0.752 144 E HN 0.322 nan 8.360 nan 0.000 0.449 145 V N 1.926 121.904 119.914 0.107 0.000 2.266 145 V HA 0.391 4.511 4.120 -0.000 0.000 0.271 145 V C -0.192 175.879 176.094 -0.038 0.000 1.032 145 V CA -0.360 61.961 62.300 0.035 0.000 0.806 145 V CB 0.707 32.559 31.823 0.048 0.000 1.052 145 V HN 0.299 nan 8.190 nan 0.000 0.449 146 A N 3.560 126.308 122.820 -0.119 0.000 2.407 146 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 146 A C 0.330 177.777 177.584 -0.227 0.000 1.082 146 A CA -0.228 51.589 52.037 -0.367 0.000 0.785 146 A CB 0.332 18.893 19.000 -0.731 0.000 1.020 146 A HN 0.852 nan 8.150 nan 0.000 0.489 147 E N 1.467 121.542 120.200 -0.208 0.000 2.194 147 E HA 0.480 4.829 4.350 -0.000 0.000 0.284 147 E C -1.436 175.127 176.600 -0.061 0.000 1.035 147 E CA -0.309 56.030 56.400 -0.103 0.000 0.836 147 E CB 0.572 30.229 29.700 -0.072 0.000 1.070 147 E HN 0.333 nan 8.360 nan 0.000 0.401 148 V N 7.026 126.925 119.914 -0.025 0.000 2.610 148 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 148 V C -0.388 175.732 176.094 0.043 0.000 1.067 148 V CA -0.721 61.589 62.300 0.017 0.000 0.894 148 V CB 1.042 32.864 31.823 -0.003 0.000 1.015 148 V HN 0.674 nan 8.190 nan 0.000 0.432 149 I N 1.681 122.307 120.570 0.094 0.000 2.582 149 I HA 1.046 5.216 4.170 -0.000 0.000 0.292 149 I C -0.309 175.901 176.117 0.155 0.000 1.066 149 I CA -0.831 60.531 61.300 0.104 0.000 1.053 149 I CB 2.292 40.348 38.000 0.093 0.000 1.241 149 I HN 0.588 nan 8.210 nan 0.000 0.421 150 A N 6.556 129.446 122.820 0.116 0.000 2.365 150 A HA 0.922 5.242 4.320 -0.000 0.000 0.318 150 A C -1.156 176.499 177.584 0.120 0.000 1.091 150 A CA -0.612 51.495 52.037 0.116 0.000 0.763 150 A CB 1.514 20.555 19.000 0.068 0.000 1.248 150 A HN 0.708 nan 8.150 nan 0.000 0.442 151 L N 3.290 124.597 121.223 0.140 0.000 2.385 151 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 151 L C -2.284 174.653 176.870 0.111 0.000 0.990 151 L CA -1.615 53.303 54.840 0.130 0.000 0.821 151 L CB 2.327 44.492 42.059 0.176 0.000 1.279 151 L HN 0.508 nan 8.230 nan 0.000 0.412 152 P HA 0.083 nan 4.420 nan 0.000 0.271 152 P C -0.736 176.640 177.300 0.128 0.000 1.216 152 P CA -0.163 63.000 63.100 0.104 0.000 0.776 152 P CB 1.404 33.155 31.700 0.085 0.000 0.881 153 V N 4.633 124.647 119.914 0.166 0.000 2.364 153 V HA 0.076 4.195 4.120 -0.000 0.000 0.272 153 V C 1.491 177.756 176.094 0.285 0.000 1.036 153 V CA 0.100 62.510 62.300 0.184 0.000 0.880 153 V CB 0.896 32.813 31.823 0.155 0.000 0.991 153 V HN 0.542 nan 8.190 nan 0.000 0.460 154 E N 2.980 123.313 120.200 0.221 0.000 2.216 154 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 154 E C 0.401 177.195 176.600 0.322 0.000 0.973 154 E CA 0.591 57.141 56.400 0.250 0.000 0.851 154 E CB 0.537 30.322 29.700 0.142 0.000 0.804 154 E HN 0.778 nan 8.360 nan 0.000 0.477 155 Q N -1.405 118.512 119.800 0.195 0.000 2.687 155 Q HA 0.659 4.998 4.340 -0.000 0.000 0.305 155 Q C -0.192 175.794 176.000 -0.024 0.000 1.006 155 Q CA -0.698 55.178 55.803 0.122 0.000 0.763 155 Q CB 2.707 31.504 28.738 0.099 0.000 1.506 155 Q HN 0.121 nan 8.270 nan 0.000 0.459 156 G N 0.793 109.575 108.800 -0.031 0.000 2.352 156 G HA2 0.015 3.975 3.960 -0.000 0.000 0.283 156 G HA3 0.015 3.975 3.960 -0.000 0.000 0.283 156 G C -1.832 173.064 174.900 -0.006 0.000 1.308 156 G CA -0.969 44.102 45.100 -0.048 0.000 0.892 156 G HN 0.461 nan 8.290 nan 0.000 0.504 157 N N 0.244 118.951 118.700 0.013 0.000 2.402 157 N HA 0.345 5.084 4.740 -0.000 0.000 0.252 157 N C 1.113 176.684 175.510 0.101 0.000 1.118 157 N CA -0.387 52.702 53.050 0.066 0.000 0.945 157 N CB 0.222 38.731 38.487 0.037 0.000 1.147 157 N HN 0.559 nan 8.380 nan 0.000 0.495 158 F N 6.680 126.640 119.950 0.017 0.000 2.085 158 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 158 F C -1.003 174.841 175.800 0.073 0.000 1.096 158 F CA 1.348 59.373 58.000 0.040 0.000 1.227 158 F CB -1.044 38.000 39.000 0.073 0.000 0.983 158 F HN 0.534 nan 8.300 nan 0.000 0.482 159 P HA -0.204 nan 4.420 nan 0.000 0.218 159 P C 1.291 178.521 177.300 -0.117 0.000 1.149 159 P CA 1.696 64.651 63.100 -0.241 0.000 0.817 159 P CB -0.369 31.317 31.700 -0.023 0.000 0.785 160 Y N 0.115 120.340 120.300 -0.125 0.000 2.184 160 Y HA -0.088 4.461 4.550 -0.001 0.000 0.290 160 Y C 1.983 177.908 175.900 0.042 0.000 1.129 160 Y CA 1.298 59.383 58.100 -0.026 0.000 1.144 160 Y CB -0.987 37.440 38.460 -0.054 0.000 0.995 160 Y HN -0.236 nan 8.280 nan 0.000 0.513 161 L N 0.340 121.494 121.223 -0.115 0.000 2.042 161 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 161 L C 2.696 179.445 176.870 -0.203 0.000 1.076 161 L CA 2.062 56.778 54.840 -0.208 0.000 0.749 161 L CB -0.721 41.151 42.059 -0.312 0.000 0.893 161 L HN 0.320 nan 8.230 nan 0.000 0.432 162 Q N -0.501 119.101 119.800 -0.331 0.000 2.124 162 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 162 Q C 2.182 178.077 176.000 -0.176 0.000 0.977 162 Q CA 1.954 57.575 55.803 -0.304 0.000 0.850 162 Q CB -0.308 28.058 28.738 -0.620 0.000 0.901 162 Q HN 0.547 nan 8.270 nan 0.000 0.429 163 W N 0.348 121.450 121.300 -0.330 0.000 2.358 163 W HA -0.199 4.462 4.660 0.000 0.000 0.303 163 W C 1.712 178.062 176.519 -0.281 0.000 1.208 163 W CA 1.622 58.803 57.345 -0.272 0.000 1.274 163 W CB -0.450 28.845 29.460 -0.276 0.000 1.138 163 W HN -0.031 nan 8.180 nan 0.000 0.515 164 V N 1.640 121.262 119.914 -0.487 0.000 2.332 164 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 164 V C 2.647 178.454 176.094 -0.479 0.000 1.055 164 V CA 2.471 64.374 62.300 -0.661 0.000 1.038 164 V CB -1.070 30.508 31.823 -0.407 0.000 0.651 164 V HN 0.297 nan 8.190 nan 0.000 0.450 165 R N -0.383 119.941 120.500 -0.293 0.000 2.075 165 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 165 R C 2.380 178.544 176.300 -0.226 0.000 1.126 165 R CA 1.737 57.721 56.100 -0.193 0.000 0.963 165 R CB -0.182 30.065 30.300 -0.088 0.000 0.858 165 R HN 0.601 nan 8.270 nan 0.000 0.435 166 Q N 0.023 119.666 119.800 -0.262 0.000 2.050 166 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 166 Q C 2.038 177.865 176.000 -0.290 0.000 0.980 166 Q CA 1.974 57.640 55.803 -0.229 0.000 0.840 166 Q CB -0.021 28.612 28.738 -0.176 0.000 0.898 166 Q HN 0.400 nan 8.270 nan 0.000 0.424 167 V N -1.350 118.269 119.914 -0.491 0.000 3.510 167 V HA 0.018 4.138 4.120 -0.000 0.000 0.270 167 V C 0.907 176.799 176.094 -0.336 0.000 1.201 167 V CA 0.746 62.780 62.300 -0.444 0.000 1.166 167 V CB -1.085 30.335 31.823 -0.672 0.000 0.825 167 V HN 0.258 nan 8.190 nan 0.000 0.484 168 T N 0.000 114.370 114.554 -0.306 0.000 3.816 168 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 168 T CA 0.000 61.968 62.100 -0.220 0.000 1.349 168 T CB 0.000 68.739 68.868 -0.215 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658