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 3jyv_1_E DATA FIRST_RESID 75 DATA SEQUENCE GLQDEVMNIK PVQKQTRAGQ RTRFKAVVVV GDSNGHVGLG IKTAKEVAGA DATA SEQUENCE IRAGIIIAKL SVIPIRRGYW GTNLGQPHSL ATKTTGKCGS VTVRLIPAPR DATA SEQUENCE GSGIVASPAV KKLLQLAGVE DVYTQSNGKT RTLENTLKAA FVAIGNTYGF DATA SEQUENCE LTPNLWAEQP LP 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G C 0.000 174.921 174.900 0.035 0.000 0.946 75 G CA 0.000 45.118 45.100 0.030 0.000 0.502 76 L N 1.153 122.392 121.223 0.027 0.000 2.369 76 L HA 0.583 4.923 4.340 0.000 0.000 0.279 76 L C 0.098 176.985 176.870 0.028 0.000 1.108 76 L CA -0.429 54.429 54.840 0.029 0.000 0.852 76 L CB 1.021 43.090 42.059 0.017 0.000 1.169 76 L HN 0.565 nan 8.230 nan 0.000 0.452 77 Q N 4.118 123.940 119.800 0.036 0.000 2.331 77 Q HA 0.314 4.654 4.340 0.000 0.000 0.267 77 Q C -1.527 174.495 176.000 0.036 0.000 1.006 77 Q CA -0.440 55.383 55.803 0.032 0.000 0.818 77 Q CB 1.605 30.364 28.738 0.035 0.000 1.276 77 Q HN 0.511 nan 8.270 nan 0.000 0.450 78 D N 3.767 124.183 120.400 0.027 0.000 2.274 78 D HA 0.202 4.842 4.640 0.000 0.000 0.239 78 D C -0.856 175.459 176.300 0.026 0.000 1.104 78 D CA -0.067 53.950 54.000 0.027 0.000 0.840 78 D CB 1.368 42.178 40.800 0.017 0.000 1.100 78 D HN 0.565 nan 8.370 nan 0.000 0.477 79 E N 1.892 122.112 120.200 0.033 0.000 2.224 79 E HA 0.333 4.683 4.350 0.000 0.000 0.265 79 E C -1.225 175.393 176.600 0.030 0.000 0.878 79 E CA -0.771 55.647 56.400 0.029 0.000 0.759 79 E CB 1.812 31.532 29.700 0.034 0.000 1.164 79 E HN 0.072 nan 8.360 nan 0.000 0.414 80 V N 6.061 125.987 119.914 0.020 0.000 2.546 80 V HA 0.139 4.260 4.120 0.000 0.000 0.284 80 V C 1.063 177.170 176.094 0.022 0.000 1.050 80 V CA -0.057 62.254 62.300 0.017 0.000 0.981 80 V CB 1.300 33.126 31.823 0.004 0.000 0.990 80 V HN 0.924 nan 8.190 nan 0.000 0.474 81 M N 3.897 123.514 119.600 0.028 0.000 2.184 81 M HA 0.198 4.678 4.480 0.000 0.000 0.244 81 M C 0.574 176.890 176.300 0.026 0.000 1.141 81 M CA 1.323 56.642 55.300 0.032 0.000 1.161 81 M CB 0.425 33.051 32.600 0.042 0.000 1.237 81 M HN 0.961 nan 8.290 nan 0.000 0.444 82 N N -0.548 118.169 118.700 0.029 0.000 3.116 82 N HA 0.429 5.169 4.740 0.000 0.000 0.244 82 N C -1.452 174.082 175.510 0.040 0.000 1.485 82 N CA -0.786 52.282 53.050 0.030 0.000 0.884 82 N CB 1.937 40.444 38.487 0.033 0.000 1.415 82 N HN 0.412 nan 8.380 nan 0.000 0.524 83 I N -3.077 117.527 120.570 0.056 0.000 3.042 83 I HA 0.637 4.807 4.170 0.000 0.000 0.310 83 I C -1.049 175.134 176.117 0.110 0.000 1.117 83 I CA -1.043 60.317 61.300 0.100 0.000 1.003 83 I CB 2.406 40.487 38.000 0.136 0.000 1.228 83 I HN 0.653 nan 8.210 nan 0.000 0.443 84 K N 1.967 122.444 120.400 0.127 0.000 2.328 84 K HA 0.628 4.948 4.320 0.000 0.000 0.246 84 K C -2.640 174.030 176.600 0.116 0.000 0.955 84 K CA -1.600 54.746 56.287 0.099 0.000 0.817 84 K CB 2.503 35.030 32.500 0.045 0.000 1.208 84 K HN 0.343 nan 8.250 nan 0.000 0.432 85 P HA 0.023 nan 4.420 nan 0.000 0.257 85 P C -0.254 176.853 177.300 -0.322 0.000 1.281 85 P CA -0.180 62.876 63.100 -0.073 0.000 0.826 85 P CB -0.135 31.585 31.700 0.032 0.000 1.237 86 V N 0.500 120.302 119.914 -0.187 0.000 5.373 86 V HA -0.251 3.869 4.120 0.000 0.000 0.339 86 V C 0.549 176.530 176.094 -0.189 0.000 0.856 86 V CA 1.047 63.249 62.300 -0.164 0.000 1.278 86 V CB -1.823 29.917 31.823 -0.139 0.000 1.439 86 V HN 0.397 nan 8.190 nan 0.000 0.451 87 Q N 4.083 123.809 119.800 -0.122 0.000 2.279 87 Q HA 0.488 4.828 4.340 0.000 0.000 0.256 87 Q C 0.052 176.003 176.000 -0.081 0.000 0.937 87 Q CA -0.365 55.376 55.803 -0.104 0.000 0.933 87 Q CB 1.804 30.501 28.738 -0.068 0.000 1.189 87 Q HN 0.687 nan 8.270 nan 0.000 0.417 88 K N 2.508 122.860 120.400 -0.079 0.000 2.244 88 K HA 0.182 4.502 4.320 0.000 0.000 0.260 88 K C -0.767 175.806 176.600 -0.044 0.000 0.951 88 K CA -0.646 55.607 56.287 -0.057 0.000 0.826 88 K CB 1.081 33.547 32.500 -0.057 0.000 1.108 88 K HN 0.469 nan 8.250 nan 0.000 0.433 89 Q N 2.510 122.291 119.800 -0.033 0.000 2.267 89 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 89 Q C -0.081 175.905 176.000 -0.022 0.000 0.923 89 Q CA -0.064 55.723 55.803 -0.026 0.000 0.925 89 Q CB 1.662 30.388 28.738 -0.020 0.000 1.195 89 Q HN 0.879 nan 8.270 nan 0.000 0.417 90 T N -0.996 113.546 114.554 -0.019 0.000 2.654 90 T HA 0.581 4.931 4.350 0.000 0.000 0.289 90 T C -0.075 174.618 174.700 -0.012 0.000 1.062 90 T CA -1.113 60.978 62.100 -0.016 0.000 1.041 90 T CB 1.096 69.954 68.868 -0.017 0.000 1.417 90 T HN 0.434 nan 8.240 nan 0.000 0.510 91 R N 0.367 120.861 120.500 -0.010 0.000 2.570 91 R HA 0.459 4.799 4.340 0.000 0.000 0.277 91 R C 1.405 177.701 176.300 -0.007 0.000 1.039 91 R CA 0.683 56.778 56.100 -0.008 0.000 1.065 91 R CB 0.022 30.318 30.300 -0.006 0.000 0.964 91 R HN 1.085 nan 8.270 nan 0.000 0.428 92 A N 0.815 123.631 122.820 -0.006 0.000 3.870 92 A HA -0.205 4.115 4.320 0.000 0.000 0.246 92 A C 0.784 178.365 177.584 -0.006 0.000 0.669 92 A CA 1.256 53.290 52.037 -0.005 0.000 1.221 92 A CB -1.926 17.072 19.000 -0.004 0.000 1.199 92 A HN 1.153 nan 8.150 nan 0.000 0.685 93 G N -2.153 106.643 108.800 -0.008 0.000 2.320 93 G HA2 0.619 4.579 3.960 0.000 0.000 0.296 93 G HA3 0.619 4.579 3.960 0.000 0.000 0.296 93 G C -0.848 174.043 174.900 -0.014 0.000 1.306 93 G CA 0.282 45.376 45.100 -0.009 0.000 0.836 93 G HN 1.472 nan 8.290 nan 0.000 0.517 94 Q N -0.597 119.192 119.800 -0.018 0.000 2.354 94 Q HA 0.649 4.989 4.340 0.000 0.000 0.244 94 Q C 0.301 176.283 176.000 -0.030 0.000 0.969 94 Q CA -0.542 55.245 55.803 -0.027 0.000 0.885 94 Q CB 1.159 29.878 28.738 -0.032 0.000 1.241 94 Q HN 0.735 nan 8.270 nan 0.000 0.461 95 R N -0.230 120.245 120.500 -0.042 0.000 2.828 95 R HA 0.684 5.024 4.340 0.000 0.000 0.264 95 R C -0.778 175.467 176.300 -0.091 0.000 1.022 95 R CA -0.720 55.350 56.100 -0.049 0.000 1.021 95 R CB 1.319 31.596 30.300 -0.039 0.000 1.163 95 R HN 0.786 nan 8.270 nan 0.000 0.494 96 T N -1.410 113.068 114.554 -0.126 0.000 2.932 96 T HA 0.600 4.950 4.350 0.000 0.000 0.289 96 T C -0.392 174.125 174.700 -0.306 0.000 1.039 96 T CA -1.058 60.879 62.100 -0.270 0.000 1.024 96 T CB 2.004 70.644 68.868 -0.380 0.000 1.090 96 T HN 0.705 nan 8.240 nan 0.000 0.496 97 R N 0.461 120.678 120.500 -0.473 0.000 2.707 97 R HA 0.624 4.964 4.340 0.000 0.000 0.272 97 R C -1.982 173.974 176.300 -0.573 0.000 1.011 97 R CA -0.889 55.008 56.100 -0.338 0.000 0.893 97 R CB 1.681 31.889 30.300 -0.153 0.000 1.233 97 R HN 0.662 nan 8.270 nan 0.000 0.464 98 F N 1.793 121.741 119.950 -0.002 0.000 2.507 98 F HA 0.419 4.946 4.527 0.000 0.000 0.325 98 F C 0.081 175.879 175.800 -0.003 0.000 1.116 98 F CA -0.698 57.301 58.000 -0.002 0.000 0.930 98 F CB 2.071 41.070 39.000 -0.001 0.000 1.146 98 F HN 0.191 nan 8.300 nan 0.000 0.447 99 K N 2.996 123.487 120.400 0.152 0.000 2.347 99 K HA 0.743 5.063 4.320 0.000 0.000 0.262 99 K C -0.842 175.815 176.600 0.095 0.000 1.052 99 K CA -0.308 56.031 56.287 0.086 0.000 0.946 99 K CB 0.685 33.208 32.500 0.039 0.000 1.220 99 K HN 0.762 nan 8.250 nan 0.000 0.450 100 A N 2.993 125.860 122.820 0.079 0.000 2.306 100 A HA 0.618 4.938 4.320 0.000 0.000 0.330 100 A C -0.880 176.723 177.584 0.032 0.000 1.146 100 A CA -0.669 51.403 52.037 0.057 0.000 0.827 100 A CB 1.335 20.361 19.000 0.042 0.000 1.178 100 A HN 0.437 nan 8.150 nan 0.000 0.490 101 V N 2.164 122.094 119.914 0.027 0.000 2.444 101 V HA 0.520 4.640 4.120 0.000 0.000 0.294 101 V C -0.654 175.454 176.094 0.022 0.000 1.022 101 V CA -0.412 61.901 62.300 0.021 0.000 0.850 101 V CB 1.352 33.193 31.823 0.030 0.000 0.992 101 V HN 0.667 nan 8.190 nan 0.000 0.426 102 V N 5.218 125.143 119.914 0.017 0.000 2.656 102 V HA 0.563 4.683 4.120 0.000 0.000 0.307 102 V C -0.401 175.716 176.094 0.038 0.000 1.051 102 V CA -0.712 61.602 62.300 0.024 0.000 0.893 102 V CB 2.290 34.122 31.823 0.014 0.000 0.999 102 V HN 0.578 nan 8.190 nan 0.000 0.426 103 V N 4.886 124.840 119.914 0.068 0.000 2.435 103 V HA 0.550 4.670 4.120 0.000 0.000 0.290 103 V C -0.065 176.088 176.094 0.098 0.000 1.030 103 V CA -0.552 61.818 62.300 0.117 0.000 0.881 103 V CB 1.821 33.739 31.823 0.158 0.000 0.983 103 V HN 0.614 nan 8.190 nan 0.000 0.445 104 V N 3.250 123.232 119.914 0.113 0.000 2.732 104 V HA 1.008 5.128 4.120 0.000 0.000 0.310 104 V C 0.582 176.751 176.094 0.125 0.000 1.053 104 V CA 0.152 62.507 62.300 0.093 0.000 0.957 104 V CB 1.841 33.705 31.823 0.067 0.000 1.018 104 V HN 1.108 nan 8.190 nan 0.000 0.452 105 G N 1.436 110.296 108.800 0.101 0.000 2.576 105 G HA2 0.441 4.401 3.960 0.000 0.000 0.290 105 G HA3 0.441 4.401 3.960 0.000 0.000 0.290 105 G C -0.571 174.388 174.900 0.098 0.000 1.442 105 G CA -0.028 45.141 45.100 0.115 0.000 0.792 105 G HN 0.540 nan 8.290 nan 0.000 0.491 106 D N -1.023 119.450 120.400 0.122 0.000 2.431 106 D HA 0.142 4.782 4.640 0.000 0.000 0.227 106 D C 1.582 177.934 176.300 0.085 0.000 1.030 106 D CA 1.722 55.793 54.000 0.119 0.000 0.897 106 D CB 0.656 41.592 40.800 0.227 0.000 1.058 106 D HN 0.671 nan 8.370 nan 0.000 0.500 107 S N -1.417 114.325 115.700 0.069 0.000 2.427 107 S HA -0.208 4.262 4.470 0.000 0.000 0.253 107 S C 1.212 175.828 174.600 0.027 0.000 1.246 107 S CA 1.258 59.484 58.200 0.043 0.000 1.421 107 S CB -1.804 61.422 63.200 0.043 0.000 1.769 107 S HN 0.383 nan 8.310 nan 0.000 0.620 108 N N 0.657 119.379 118.700 0.036 0.000 2.182 108 N HA 0.211 4.951 4.740 0.000 0.000 0.186 108 N C 1.329 176.807 175.510 -0.054 0.000 1.036 108 N CA 1.445 54.499 53.050 0.006 0.000 0.850 108 N CB -0.231 38.277 38.487 0.034 0.000 1.010 108 N HN 0.761 nan 8.380 nan 0.000 0.432 109 G N 0.385 109.109 108.800 -0.127 0.000 4.918 109 G HA2 0.225 4.185 3.960 0.000 0.000 0.220 109 G HA3 0.225 4.185 3.960 0.000 0.000 0.220 109 G C -1.392 173.198 174.900 -0.516 0.000 2.090 109 G CA -0.455 44.498 45.100 -0.245 0.000 0.632 109 G HN 0.282 nan 8.290 nan 0.000 0.234 110 H N -1.428 117.678 119.070 0.060 0.000 2.996 110 H HA 0.749 5.305 4.556 -0.000 0.000 0.368 110 H C -0.335 175.045 175.328 0.088 0.000 1.185 110 H CA -0.969 55.127 56.048 0.081 0.000 1.160 110 H CB 2.664 32.470 29.762 0.073 0.000 1.820 110 H HN 0.230 nan 8.280 nan 0.000 0.547 111 V N -0.131 119.938 119.914 0.259 0.000 3.156 111 V HA 0.968 5.088 4.120 0.000 0.000 0.311 111 V C 0.016 176.311 176.094 0.335 0.000 1.208 111 V CA -0.703 61.752 62.300 0.258 0.000 1.063 111 V CB 2.256 34.185 31.823 0.178 0.000 1.098 111 V HN 1.002 nan 8.190 nan 0.000 0.452 112 G N 0.657 109.693 108.800 0.393 0.000 2.761 112 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 112 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 112 G C -2.060 172.824 174.900 -0.027 0.000 1.416 112 G CA -0.401 44.800 45.100 0.169 0.000 1.105 112 G HN 0.621 nan 8.290 nan 0.000 0.565 113 L N 2.286 123.218 121.223 -0.485 0.000 2.287 113 L HA 0.889 5.229 4.340 0.000 0.000 0.287 113 L C -0.080 176.587 176.870 -0.338 0.000 1.022 113 L CA -0.307 54.084 54.840 -0.748 0.000 0.814 113 L CB 0.988 42.209 42.059 -1.398 0.000 1.217 113 L HN 0.819 nan 8.230 nan 0.000 0.420 114 G N 6.761 115.443 108.800 -0.196 0.000 2.739 114 G HA2 0.569 4.529 3.960 0.000 0.000 0.292 114 G HA3 0.569 4.529 3.960 0.000 0.000 0.292 114 G C -1.397 173.459 174.900 -0.073 0.000 1.444 114 G CA -0.447 44.584 45.100 -0.115 0.000 1.144 114 G HN 0.699 nan 8.290 nan 0.000 0.550 115 I N -1.088 119.445 120.570 -0.063 0.000 2.582 115 I HA 0.847 5.017 4.170 0.000 0.000 0.292 115 I C -0.968 175.135 176.117 -0.023 0.000 1.066 115 I CA -1.028 60.252 61.300 -0.033 0.000 1.053 115 I CB 2.594 40.575 38.000 -0.031 0.000 1.241 115 I HN 0.292 nan 8.210 nan 0.000 0.421 116 K N 2.778 123.175 120.400 -0.005 0.000 2.578 116 K HA 0.561 4.881 4.320 0.000 0.000 0.287 116 K C -0.920 175.693 176.600 0.020 0.000 1.010 116 K CA -0.740 55.548 56.287 0.002 0.000 0.889 116 K CB 2.785 35.284 32.500 -0.001 0.000 1.514 116 K HN 0.876 nan 8.250 nan 0.000 0.424 117 T N -1.476 113.092 114.554 0.023 0.000 2.948 117 T HA 0.923 5.273 4.350 0.000 0.000 0.285 117 T C -0.284 174.445 174.700 0.049 0.000 1.019 117 T CA -0.652 61.473 62.100 0.041 0.000 1.013 117 T CB 1.868 70.749 68.868 0.022 0.000 1.117 117 T HN 0.720 nan 8.240 nan 0.000 0.533 118 A N 0.171 123.038 122.820 0.077 0.000 2.511 118 A HA 0.607 4.927 4.320 0.000 0.000 0.293 118 A C 0.612 178.262 177.584 0.110 0.000 1.098 118 A CA -0.814 51.269 52.037 0.076 0.000 0.643 118 A CB 0.452 19.496 19.000 0.073 0.000 1.302 118 A HN 0.744 nan 8.150 nan 0.000 0.446 119 K N -0.014 120.445 120.400 0.100 0.000 1.984 119 K HA 0.021 4.341 4.320 0.000 0.000 0.209 119 K C 0.353 177.106 176.600 0.256 0.000 1.046 119 K CA 1.116 57.471 56.287 0.113 0.000 0.934 119 K CB -0.052 32.492 32.500 0.074 0.000 0.717 119 K HN 0.602 nan 8.250 nan 0.000 0.438 120 E N 0.160 120.494 120.200 0.224 0.000 2.254 120 E HA 0.082 4.432 4.350 0.000 0.000 0.258 120 E C 1.331 177.984 176.600 0.087 0.000 1.033 120 E CA -0.171 56.352 56.400 0.206 0.000 0.893 120 E CB 1.739 31.478 29.700 0.065 0.000 1.204 120 E HN -0.210 nan 8.360 nan 0.000 0.425 121 V N 0.862 120.603 119.914 -0.288 0.000 2.453 121 V HA -0.202 3.918 4.120 0.000 0.000 0.247 121 V C 2.016 178.012 176.094 -0.164 0.000 1.048 121 V CA 2.180 64.228 62.300 -0.421 0.000 1.049 121 V CB -0.717 30.739 31.823 -0.612 0.000 0.672 121 V HN 0.740 nan 8.190 nan 0.000 0.457 122 A N 0.515 123.269 122.820 -0.110 0.000 2.067 122 A HA 0.013 4.333 4.320 0.000 0.000 0.219 122 A C 2.304 179.873 177.584 -0.025 0.000 1.158 122 A CA 1.684 53.686 52.037 -0.058 0.000 0.661 122 A CB -0.768 18.206 19.000 -0.043 0.000 0.801 122 A HN 0.528 nan 8.150 nan 0.000 0.452 123 G N -0.984 107.813 108.800 -0.004 0.000 2.459 123 G HA2 0.201 4.161 3.960 0.000 0.000 0.213 123 G HA3 0.201 4.161 3.960 0.000 0.000 0.213 123 G C 1.639 176.551 174.900 0.021 0.000 1.155 123 G CA 0.941 46.050 45.100 0.016 0.000 0.811 123 G HN 0.663 nan 8.290 nan 0.000 0.534 124 A N 0.653 123.492 122.820 0.033 0.000 1.968 124 A HA 0.176 4.496 4.320 0.000 0.000 0.217 124 A C 2.267 179.863 177.584 0.019 0.000 1.169 124 A CA 1.033 53.099 52.037 0.048 0.000 0.638 124 A CB -0.314 18.749 19.000 0.104 0.000 0.812 124 A HN 0.378 nan 8.150 nan 0.000 0.446 125 I N -1.076 119.491 120.570 -0.005 0.000 2.226 125 I HA -0.223 3.947 4.170 0.000 0.000 0.245 125 I C 2.346 178.460 176.117 -0.005 0.000 1.100 125 I CA 1.166 62.459 61.300 -0.010 0.000 1.374 125 I CB -0.058 37.926 38.000 -0.027 0.000 1.057 125 I HN 0.185 nan 8.210 nan 0.000 0.413 126 R N 0.895 121.392 120.500 -0.004 0.000 2.115 126 R HA 0.005 4.345 4.340 0.000 0.000 0.226 126 R C 2.178 178.477 176.300 -0.000 0.000 1.100 126 R CA 1.263 57.361 56.100 -0.003 0.000 0.980 126 R CB -0.874 29.425 30.300 -0.002 0.000 0.875 126 R HN 0.453 nan 8.270 nan 0.000 0.445 127 A N 0.468 123.291 122.820 0.004 0.000 1.929 127 A HA 0.003 4.323 4.320 0.000 0.000 0.216 127 A C 2.326 179.909 177.584 -0.002 0.000 1.176 127 A CA 1.575 53.614 52.037 0.003 0.000 0.628 127 A CB -0.730 18.277 19.000 0.011 0.000 0.816 127 A HN 0.387 nan 8.150 nan 0.000 0.444 128 G N -0.371 108.428 108.800 -0.001 0.000 2.464 128 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 128 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 128 G C 1.481 176.375 174.900 -0.010 0.000 1.138 128 G CA 0.850 45.945 45.100 -0.008 0.000 0.793 128 G HN 0.443 nan 8.290 nan 0.000 0.539 129 I N 0.048 120.616 120.570 -0.005 0.000 2.202 129 I HA -0.092 4.078 4.170 0.000 0.000 0.242 129 I C 2.478 178.591 176.117 -0.006 0.000 1.091 129 I CA 0.673 61.971 61.300 -0.002 0.000 1.368 129 I CB -0.041 37.959 38.000 -0.000 0.000 1.058 129 I HN 0.154 nan 8.210 nan 0.000 0.410 130 I N 0.297 120.862 120.570 -0.008 0.000 2.353 130 I HA -0.206 3.964 4.170 0.000 0.000 0.248 130 I C 2.047 178.155 176.117 -0.014 0.000 1.119 130 I CA 1.441 62.736 61.300 -0.009 0.000 1.417 130 I CB -0.147 37.849 38.000 -0.007 0.000 1.078 130 I HN 0.091 nan 8.210 nan 0.000 0.421 131 I N 0.583 121.140 120.570 -0.020 0.000 2.830 131 I HA 0.008 4.178 4.170 0.000 0.000 0.263 131 I C 2.232 178.323 176.117 -0.044 0.000 1.230 131 I CA 1.198 62.480 61.300 -0.030 0.000 1.480 131 I CB -0.603 37.377 38.000 -0.032 0.000 1.095 131 I HN 0.224 nan 8.210 nan 0.000 0.455 132 A N -0.157 122.637 122.820 -0.042 0.000 2.119 132 A HA -0.103 4.217 4.320 0.000 0.000 0.217 132 A C 2.119 179.688 177.584 -0.024 0.000 1.153 132 A CA 1.002 53.009 52.037 -0.051 0.000 0.692 132 A CB -0.452 18.530 19.000 -0.031 0.000 0.799 132 A HN 0.443 nan 8.150 nan 0.000 0.458 133 K N -0.386 120.006 120.400 -0.015 0.000 2.444 133 K HA 0.211 4.531 4.320 0.000 0.000 0.193 133 K C 0.959 177.553 176.600 -0.010 0.000 1.024 133 K CA -0.104 56.178 56.287 -0.008 0.000 1.077 133 K CB 0.126 32.620 32.500 -0.009 0.000 0.833 133 K HN 0.282 nan 8.250 nan 0.000 0.517 134 L N 0.367 121.582 121.223 -0.014 0.000 2.130 134 L HA 0.054 4.394 4.340 0.000 0.000 0.200 134 L C 0.936 177.805 176.870 -0.001 0.000 1.075 134 L CA 1.303 56.138 54.840 -0.008 0.000 0.768 134 L CB -0.526 41.525 42.059 -0.013 0.000 0.933 134 L HN -0.114 nan 8.230 nan 0.000 0.451 135 S N 0.850 116.536 115.700 -0.022 0.000 4.120 135 S HA 0.221 4.691 4.470 0.000 0.000 0.196 135 S C 0.138 174.743 174.600 0.008 0.000 1.447 135 S CA -0.207 57.978 58.200 -0.026 0.000 0.939 135 S CB -0.157 62.975 63.200 -0.112 0.000 1.496 135 S HN -0.050 nan 8.310 nan 0.000 0.460 136 V N 3.081 123.033 119.914 0.064 0.000 2.465 136 V HA 0.414 4.534 4.120 0.000 0.000 0.279 136 V C 0.102 176.313 176.094 0.195 0.000 1.045 136 V CA -0.620 61.752 62.300 0.120 0.000 0.938 136 V CB 1.351 33.217 31.823 0.072 0.000 0.986 136 V HN 0.617 nan 8.190 nan 0.000 0.467 137 I N 7.465 128.200 120.570 0.275 0.000 2.389 137 I HA 0.511 4.681 4.170 0.000 0.000 0.288 137 I C -2.447 173.845 176.117 0.292 0.000 0.999 137 I CA -2.334 59.149 61.300 0.306 0.000 1.129 137 I CB 2.654 40.872 38.000 0.364 0.000 1.288 137 I HN 0.487 nan 8.210 nan 0.000 0.444 138 P HA 0.305 nan 4.420 nan 0.000 0.274 138 P C -1.074 176.291 177.300 0.109 0.000 1.231 138 P CA -0.246 62.958 63.100 0.173 0.000 0.790 138 P CB 0.930 32.744 31.700 0.190 0.000 0.951 139 I N 1.721 122.303 120.570 0.020 0.000 2.828 139 I HA 0.330 4.500 4.170 0.000 0.000 0.302 139 I C -0.545 175.577 176.117 0.009 0.000 1.101 139 I CA -1.121 60.204 61.300 0.041 0.000 1.031 139 I CB 2.350 40.366 38.000 0.026 0.000 1.231 139 I HN 0.171 nan 8.210 nan 0.000 0.427 140 R N 6.082 126.581 120.500 -0.001 0.000 2.593 140 R HA 0.340 4.680 4.340 0.000 0.000 0.282 140 R C -0.460 175.770 176.300 -0.116 0.000 1.300 140 R CA -0.221 55.847 56.100 -0.055 0.000 1.221 140 R CB -0.041 30.208 30.300 -0.085 0.000 1.157 140 R HN 0.503 nan 8.270 nan 0.000 0.555 141 R N 0.485 120.927 120.500 -0.097 0.000 2.621 141 R HA 0.506 4.846 4.340 0.000 0.000 0.284 141 R C -0.652 175.573 176.300 -0.124 0.000 0.998 141 R CA -0.009 56.002 56.100 -0.148 0.000 0.895 141 R CB 1.898 32.113 30.300 -0.142 0.000 1.195 141 R HN 0.685 nan 8.270 nan 0.000 0.450 142 G N 2.052 110.723 108.800 -0.216 0.000 2.661 142 G HA2 -0.226 3.734 3.960 0.000 0.000 0.685 142 G HA3 -0.226 3.734 3.960 0.000 0.000 0.685 142 G C -1.616 173.210 174.900 -0.125 0.000 1.298 142 G CA -0.743 44.251 45.100 -0.176 0.000 0.855 142 G HN 0.451 nan 8.290 nan 0.000 0.560 143 Y N -0.680 119.657 120.300 0.062 0.000 2.301 143 Y HA 0.566 5.116 4.550 0.000 0.000 0.325 143 Y C 1.020 177.096 175.900 0.294 0.000 1.203 143 Y CA 0.074 58.251 58.100 0.128 0.000 1.255 143 Y CB 1.061 39.569 38.460 0.080 0.000 1.232 143 Y HN 0.637 nan 8.280 nan 0.000 0.501 144 W N 0.086 121.458 121.300 0.119 0.000 2.780 144 W HA 0.287 4.947 4.660 -0.000 0.000 0.272 144 W C 1.577 178.150 176.519 0.090 0.000 1.116 144 W CA 0.822 58.211 57.345 0.074 0.000 1.600 144 W CB -0.648 28.833 29.460 0.036 0.000 1.086 144 W HN 0.673 nan 8.180 nan 0.000 0.584 145 G N -1.267 107.749 108.800 0.359 0.000 2.553 145 G HA2 0.150 4.110 3.960 0.000 0.000 0.190 145 G HA3 0.150 4.110 3.960 0.000 0.000 0.190 145 G C 0.206 175.259 174.900 0.255 0.000 1.217 145 G CA 0.218 45.455 45.100 0.228 0.000 0.654 145 G HN -0.063 nan 8.290 nan 0.000 0.727 146 T N 1.588 116.271 114.554 0.216 0.000 2.824 146 T HA 0.349 4.699 4.350 0.000 0.000 0.277 146 T C 0.088 174.893 174.700 0.175 0.000 0.975 146 T CA -0.276 61.951 62.100 0.212 0.000 0.966 146 T CB 0.828 69.752 68.868 0.093 0.000 1.054 146 T HN 0.500 nan 8.240 nan 0.000 0.533 147 N N 0.949 119.657 118.700 0.013 0.000 2.421 147 N HA 0.199 4.939 4.740 0.000 0.000 0.260 147 N C 0.406 175.760 175.510 -0.260 0.000 1.173 147 N CA -0.272 52.578 53.050 -0.333 0.000 0.960 147 N CB 0.337 38.509 38.487 -0.524 0.000 1.273 147 N HN 0.368 nan 8.380 nan 0.000 0.497 148 L N 1.937 122.974 121.223 -0.311 0.000 2.307 148 L HA 0.410 4.750 4.340 0.000 0.000 0.211 148 L C 0.859 177.499 176.870 -0.385 0.000 1.099 148 L CA 0.633 55.217 54.840 -0.427 0.000 0.816 148 L CB -0.252 41.299 42.059 -0.848 0.000 0.952 148 L HN 0.693 nan 8.230 nan 0.000 0.455 149 G N -1.178 107.422 108.800 -0.334 0.000 2.473 149 G HA2 0.436 4.396 3.960 0.000 0.000 0.321 149 G HA3 0.436 4.396 3.960 0.000 0.000 0.321 149 G C -1.363 173.354 174.900 -0.304 0.000 1.200 149 G CA -0.456 44.487 45.100 -0.262 0.000 0.963 149 G HN 0.020 nan 8.290 nan 0.000 0.483 150 Q N 0.792 120.430 119.800 -0.269 0.000 2.332 150 Q HA 0.320 4.660 4.340 0.000 0.000 0.263 150 Q C -2.131 173.707 176.000 -0.270 0.000 0.979 150 Q CA -1.638 54.008 55.803 -0.261 0.000 0.885 150 Q CB 1.150 29.750 28.738 -0.229 0.000 1.218 150 Q HN 0.228 nan 8.270 nan 0.000 0.405 151 P HA 0.053 nan 4.420 nan 0.000 0.273 151 P C -1.184 176.120 177.300 0.006 0.000 1.319 151 P CA 0.196 63.192 63.100 -0.174 0.000 0.885 151 P CB 0.111 31.808 31.700 -0.005 0.000 1.015 152 H N -1.196 117.833 119.070 -0.068 0.000 2.992 152 H HA -0.122 4.434 4.556 -0.000 0.000 0.266 152 H C 0.336 175.610 175.328 -0.089 0.000 1.200 152 H CA 1.411 57.426 56.048 -0.054 0.000 1.135 152 H CB -2.040 27.707 29.762 -0.025 0.000 1.282 152 H HN 0.468 nan 8.280 nan 0.000 0.351 153 S N -1.389 114.266 115.700 -0.075 0.000 2.705 153 S HA 0.743 5.213 4.470 0.000 0.000 0.280 153 S C -0.535 173.948 174.600 -0.195 0.000 1.174 153 S CA -0.916 57.214 58.200 -0.117 0.000 0.823 153 S CB 1.192 64.326 63.200 -0.110 0.000 1.162 153 S HN 0.235 nan 8.310 nan 0.000 0.487 154 L N 1.584 122.652 121.223 -0.258 0.000 2.448 154 L HA 0.605 4.945 4.340 0.000 0.000 0.258 154 L C 1.534 178.089 176.870 -0.525 0.000 1.104 154 L CA -0.262 54.295 54.840 -0.471 0.000 0.800 154 L CB 0.571 42.280 42.059 -0.583 0.000 1.241 154 L HN 0.895 nan 8.230 nan 0.000 0.472 155 A N 0.352 122.691 122.820 -0.801 0.000 1.833 155 A HA 0.056 4.376 4.320 0.000 0.000 0.215 155 A C 1.146 178.516 177.584 -0.355 0.000 1.275 155 A CA 1.501 53.237 52.037 -0.501 0.000 0.602 155 A CB -0.594 18.164 19.000 -0.403 0.000 0.929 155 A HN 0.818 nan 8.150 nan 0.000 0.462 156 T N -2.694 111.686 114.554 -0.290 0.000 2.769 156 T HA 0.552 4.902 4.350 0.000 0.000 0.258 156 T C -0.219 174.563 174.700 0.137 0.000 1.008 156 T CA -0.804 61.285 62.100 -0.019 0.000 1.021 156 T CB 0.563 69.480 68.868 0.081 0.000 1.788 156 T HN 0.268 nan 8.240 nan 0.000 0.577 157 K N 0.423 120.960 120.400 0.227 0.000 2.156 157 K HA 0.681 5.001 4.320 0.000 0.000 0.254 157 K C -1.063 175.695 176.600 0.263 0.000 0.950 157 K CA -0.703 55.745 56.287 0.268 0.000 0.849 157 K CB 1.946 34.523 32.500 0.128 0.000 1.100 157 K HN 0.602 nan 8.250 nan 0.000 0.434 158 T N 0.539 115.184 114.554 0.151 0.000 2.952 158 T HA 0.223 4.573 4.350 0.000 0.000 0.305 158 T C -0.890 173.778 174.700 -0.054 0.000 1.064 158 T CA -0.534 61.522 62.100 -0.074 0.000 1.008 158 T CB 2.061 70.639 68.868 -0.482 0.000 1.078 158 T HN 0.534 nan 8.240 nan 0.000 0.459 159 T N 0.901 115.428 114.554 -0.045 0.000 2.940 159 T HA 0.829 5.179 4.350 0.000 0.000 0.288 159 T C -0.469 174.205 174.700 -0.044 0.000 1.033 159 T CA -0.329 61.754 62.100 -0.029 0.000 1.033 159 T CB 1.179 70.043 68.868 -0.006 0.000 1.079 159 T HN 0.948 nan 8.240 nan 0.000 0.496 160 G N 2.671 111.453 108.800 -0.030 0.000 2.715 160 G HA2 0.456 4.416 3.960 0.000 0.000 0.297 160 G HA3 0.456 4.416 3.960 0.000 0.000 0.297 160 G C -1.507 173.387 174.900 -0.011 0.000 1.386 160 G CA -0.633 44.452 45.100 -0.025 0.000 1.157 160 G HN 0.766 nan 8.290 nan 0.000 0.585 161 K N 0.136 120.534 120.400 -0.003 0.000 2.098 161 K HA 0.673 4.993 4.320 0.000 0.000 0.261 161 K C -1.038 175.564 176.600 0.004 0.000 0.987 161 K CA -0.670 55.618 56.287 0.002 0.000 0.916 161 K CB 1.732 34.234 32.500 0.004 0.000 1.039 161 K HN 0.542 nan 8.250 nan 0.000 0.455 162 C N 3.551 122.854 119.300 0.005 0.000 3.220 162 C HA 0.529 4.989 4.460 0.000 0.000 0.352 162 C C 0.224 175.217 174.990 0.006 0.000 1.031 162 C CA 0.620 59.641 59.018 0.005 0.000 1.338 162 C CB -1.074 26.669 27.740 0.005 0.000 1.763 162 C HN 1.141 nan 8.230 nan 0.000 0.548 163 G N 4.037 112.840 108.800 0.005 0.000 2.512 163 G HA2 -0.164 3.796 3.960 0.000 0.000 0.240 163 G HA3 -0.164 3.796 3.960 0.000 0.000 0.240 163 G C 0.360 175.263 174.900 0.005 0.000 1.246 163 G CA 0.067 45.170 45.100 0.005 0.000 0.919 163 G HN 1.335 nan 8.290 nan 0.000 0.577 164 S N 0.335 116.038 115.700 0.005 0.000 2.815 164 S HA 0.492 4.962 4.470 0.000 0.000 0.254 164 S C -0.071 174.533 174.600 0.006 0.000 1.197 164 S CA 0.488 58.692 58.200 0.005 0.000 1.216 164 S CB -0.059 63.144 63.200 0.005 0.000 0.871 164 S HN 1.057 nan 8.310 nan 0.000 0.473 165 V N 0.947 120.865 119.914 0.007 0.000 2.733 165 V HA 0.500 4.620 4.120 0.000 0.000 0.306 165 V C -0.270 175.828 176.094 0.007 0.000 1.084 165 V CA -0.615 61.690 62.300 0.008 0.000 0.905 165 V CB 2.341 34.170 31.823 0.010 0.000 1.010 165 V HN 0.273 nan 8.190 nan 0.000 0.424 166 T N 3.322 117.881 114.554 0.007 0.000 2.876 166 T HA 0.705 5.055 4.350 0.000 0.000 0.289 166 T C -0.828 173.876 174.700 0.007 0.000 1.014 166 T CA -0.523 61.581 62.100 0.005 0.000 0.986 166 T CB 2.023 70.894 68.868 0.005 0.000 1.021 166 T HN 0.374 nan 8.240 nan 0.000 0.458 167 V N 3.562 123.478 119.914 0.003 0.000 2.540 167 V HA 0.614 4.734 4.120 0.000 0.000 0.302 167 V C -0.217 175.879 176.094 0.003 0.000 1.035 167 V CA -0.902 61.402 62.300 0.005 0.000 0.873 167 V CB 1.848 33.672 31.823 0.001 0.000 0.992 167 V HN 0.732 nan 8.190 nan 0.000 0.428 168 R N 4.237 124.748 120.500 0.018 0.000 2.807 168 R HA 0.884 5.224 4.340 0.000 0.000 0.276 168 R C -1.557 174.777 176.300 0.057 0.000 0.979 168 R CA -0.784 55.333 56.100 0.029 0.000 0.928 168 R CB 2.380 32.698 30.300 0.030 0.000 1.191 168 R HN 0.527 nan 8.270 nan 0.000 0.471 169 L N 2.196 123.472 121.223 0.088 0.000 2.376 169 L HA 0.699 5.039 4.340 0.000 0.000 0.258 169 L C -1.018 175.941 176.870 0.149 0.000 1.013 169 L CA -0.968 53.954 54.840 0.137 0.000 0.822 169 L CB 2.594 44.791 42.059 0.230 0.000 1.388 169 L HN 0.578 nan 8.230 nan 0.000 0.413 170 I N 1.761 122.416 120.570 0.142 0.000 2.680 170 I HA 0.456 4.626 4.170 0.000 0.000 0.291 170 I C -2.706 173.456 176.117 0.075 0.000 1.244 170 I CA -1.715 59.662 61.300 0.128 0.000 1.042 170 I CB 3.302 41.399 38.000 0.161 0.000 1.277 170 I HN 0.307 nan 8.210 nan 0.000 0.423 171 P HA 0.317 nan 4.420 nan 0.000 0.275 171 P C -1.111 176.164 177.300 -0.042 0.000 1.227 171 P CA -0.145 62.917 63.100 -0.063 0.000 0.781 171 P CB 1.077 32.721 31.700 -0.093 0.000 0.906 172 A N 4.634 127.356 122.820 -0.164 0.000 2.299 172 A HA 0.778 5.098 4.320 0.000 0.000 0.332 172 A C -2.413 175.112 177.584 -0.099 0.000 1.131 172 A CA -1.747 50.168 52.037 -0.203 0.000 0.844 172 A CB -0.333 18.244 19.000 -0.705 0.000 1.251 172 A HN 0.355 nan 8.150 nan 0.000 0.486 173 P HA 0.317 nan 4.420 nan 0.000 0.274 173 P C -0.604 176.669 177.300 -0.045 0.000 1.256 173 P CA -0.442 62.647 63.100 -0.019 0.000 0.795 173 P CB 0.378 32.090 31.700 0.021 0.000 1.038 174 R N 0.336 120.818 120.500 -0.030 0.000 2.539 174 R HA 0.499 4.839 4.340 0.000 0.000 0.275 174 R C 0.723 177.000 176.300 -0.040 0.000 1.077 174 R CA 0.054 56.129 56.100 -0.042 0.000 1.097 174 R CB -0.417 29.860 30.300 -0.038 0.000 1.018 174 R HN 0.719 nan 8.270 nan 0.000 0.483 175 G N 0.635 109.404 108.800 -0.052 0.000 2.238 175 G HA2 -0.366 3.594 3.960 0.000 0.000 0.217 175 G HA3 -0.366 3.594 3.960 0.000 0.000 0.217 175 G C 0.882 175.762 174.900 -0.033 0.000 0.996 175 G CA 0.386 45.462 45.100 -0.039 0.000 0.632 175 G HN 0.636 nan 8.290 nan 0.000 0.503 176 S N 0.196 115.867 115.700 -0.049 0.000 2.356 176 S HA 0.367 4.837 4.470 0.000 0.000 0.223 176 S C 1.773 176.341 174.600 -0.052 0.000 1.032 176 S CA 2.588 60.760 58.200 -0.048 0.000 1.005 176 S CB -0.524 62.583 63.200 -0.155 0.000 0.867 176 S HN 2.569 nan 8.310 nan 0.000 0.449 177 G N 0.267 109.018 108.800 -0.082 0.000 2.655 177 G HA2 -0.154 3.806 3.960 0.000 0.000 0.680 177 G HA3 -0.154 3.806 3.960 0.000 0.000 0.680 177 G C -0.642 174.211 174.900 -0.080 0.000 1.302 177 G CA -0.244 44.821 45.100 -0.058 0.000 0.872 177 G HN 0.470 nan 8.290 nan 0.000 0.540 178 I N 1.429 121.972 120.570 -0.045 0.000 2.294 178 I HA 0.452 4.622 4.170 0.000 0.000 0.295 178 I C 0.512 176.621 176.117 -0.013 0.000 1.098 178 I CA -0.271 61.004 61.300 -0.041 0.000 1.277 178 I CB 0.222 38.208 38.000 -0.024 0.000 1.434 178 I HN 0.406 nan 8.210 nan 0.000 0.498 179 V N 8.263 128.173 119.914 -0.008 0.000 2.350 179 V HA 0.809 4.929 4.120 0.000 0.000 0.276 179 V C 0.364 176.494 176.094 0.059 0.000 1.028 179 V CA -0.244 62.090 62.300 0.057 0.000 0.860 179 V CB 0.685 32.603 31.823 0.159 0.000 0.990 179 V HN 0.885 nan 8.190 nan 0.000 0.453 180 A N 3.863 126.712 122.820 0.048 0.000 2.540 180 A HA 0.768 5.088 4.320 0.000 0.000 0.291 180 A C -0.387 177.218 177.584 0.036 0.000 1.083 180 A CA -0.632 51.431 52.037 0.042 0.000 0.650 180 A CB 1.069 20.084 19.000 0.026 0.000 1.292 180 A HN 0.569 nan 8.150 nan 0.000 0.435 181 S N 0.665 116.384 115.700 0.032 0.000 2.603 181 S HA 0.414 4.884 4.470 0.000 0.000 0.268 181 S C -1.952 172.664 174.600 0.026 0.000 1.317 181 S CA -0.634 57.583 58.200 0.028 0.000 1.012 181 S CB 0.610 63.826 63.200 0.027 0.000 0.926 181 S HN 0.492 nan 8.310 nan 0.000 0.539 182 P HA 0.072 nan 4.420 nan 0.000 0.230 182 P C 0.820 178.137 177.300 0.029 0.000 1.158 182 P CA 0.535 63.650 63.100 0.025 0.000 0.769 182 P CB 0.043 31.758 31.700 0.024 0.000 0.807 183 A N -0.700 122.139 122.820 0.032 0.000 1.861 183 A HA -0.047 4.273 4.320 0.000 0.000 0.212 183 A C 2.057 179.664 177.584 0.039 0.000 1.199 183 A CA 1.264 53.325 52.037 0.040 0.000 0.613 183 A CB -1.210 17.816 19.000 0.043 0.000 0.846 183 A HN 0.013 nan 8.150 nan 0.000 0.446 184 V N 0.432 120.361 119.914 0.024 0.000 2.871 184 V HA -0.130 3.990 4.120 0.000 0.000 0.256 184 V C 2.340 178.431 176.094 -0.005 0.000 1.082 184 V CA 1.920 64.222 62.300 0.003 0.000 1.105 184 V CB -0.677 31.147 31.823 0.002 0.000 0.713 184 V HN 0.662 nan 8.190 nan 0.000 0.473 185 K N 2.063 122.469 120.400 0.009 0.000 2.032 185 K HA -0.223 4.097 4.320 0.000 0.000 0.209 185 K C 2.044 178.648 176.600 0.007 0.000 1.048 185 K CA 1.917 58.209 56.287 0.008 0.000 0.927 185 K CB -0.139 32.370 32.500 0.015 0.000 0.712 185 K HN 0.622 nan 8.250 nan 0.000 0.441 186 K N 0.435 120.845 120.400 0.018 0.000 2.487 186 K HA -0.007 4.313 4.320 0.000 0.000 0.192 186 K C 1.906 178.522 176.600 0.027 0.000 1.027 186 K CA 0.452 56.755 56.287 0.027 0.000 1.054 186 K CB 0.037 32.560 32.500 0.039 0.000 0.824 186 K HN 0.201 nan 8.250 nan 0.000 0.510 187 L N 0.750 121.969 121.223 -0.006 0.000 2.084 187 L HA -0.009 4.331 4.340 0.000 0.000 0.202 187 L C 2.075 178.897 176.870 -0.079 0.000 1.074 187 L CA 0.803 55.596 54.840 -0.078 0.000 0.757 187 L CB -0.062 41.865 42.059 -0.220 0.000 0.918 187 L HN 0.179 nan 8.230 nan 0.000 0.444 188 L N -0.152 121.035 121.223 -0.060 0.000 2.027 188 L HA -0.244 4.096 4.340 0.000 0.000 0.206 188 L C 2.815 179.673 176.870 -0.021 0.000 1.074 188 L CA 1.824 56.638 54.840 -0.044 0.000 0.745 188 L CB -0.680 41.359 42.059 -0.032 0.000 0.898 188 L HN 0.459 nan 8.230 nan 0.000 0.433 189 Q N 0.148 119.944 119.800 -0.006 0.000 2.224 189 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 189 Q C 1.943 177.953 176.000 0.016 0.000 0.970 189 Q CA 1.395 57.202 55.803 0.007 0.000 0.865 189 Q CB -0.270 28.475 28.738 0.011 0.000 0.922 189 Q HN 0.527 nan 8.270 nan 0.000 0.445 190 L N 0.227 121.462 121.223 0.020 0.000 2.558 190 L HA 0.207 4.547 4.340 0.000 0.000 0.225 190 L C 2.206 179.098 176.870 0.037 0.000 1.128 190 L CA 0.311 55.173 54.840 0.036 0.000 0.868 190 L CB -0.153 41.938 42.059 0.054 0.000 1.006 190 L HN 0.289 nan 8.230 nan 0.000 0.454 191 A N -0.165 122.662 122.820 0.011 0.000 2.072 191 A HA 0.299 4.619 4.320 0.000 0.000 0.216 191 A C 1.842 179.419 177.584 -0.012 0.000 1.156 191 A CA 1.021 53.058 52.037 -0.001 0.000 0.701 191 A CB -0.115 18.867 19.000 -0.030 0.000 0.816 191 A HN 0.460 nan 8.150 nan 0.000 0.458 192 G N -2.029 106.769 108.800 -0.003 0.000 2.184 192 G HA2 -0.161 3.799 3.960 0.000 0.000 0.206 192 G HA3 -0.161 3.799 3.960 0.000 0.000 0.206 192 G C 0.110 175.010 174.900 0.001 0.000 0.995 192 G CA -0.032 45.070 45.100 0.002 0.000 0.651 192 G HN 0.745 nan 8.290 nan 0.000 0.511 193 V N 1.315 121.218 119.914 -0.018 0.000 2.415 193 V HA 0.428 4.548 4.120 0.000 0.000 0.267 193 V C 1.314 177.405 176.094 -0.006 0.000 1.042 193 V CA 1.072 63.355 62.300 -0.028 0.000 1.000 193 V CB 1.340 33.133 31.823 -0.051 0.000 1.015 193 V HN 0.456 nan 8.190 nan 0.000 0.478 194 E N 3.237 123.451 120.200 0.023 0.000 2.048 194 E HA 0.031 4.381 4.350 0.000 0.000 0.193 194 E C 0.398 176.972 176.600 -0.044 0.000 0.956 194 E CA 0.607 57.016 56.400 0.015 0.000 0.846 194 E CB 0.282 30.017 29.700 0.058 0.000 0.827 194 E HN 0.724 nan 8.360 nan 0.000 0.466 195 D N 1.594 121.956 120.400 -0.063 0.000 2.441 195 D HA 0.220 4.860 4.640 0.000 0.000 0.221 195 D C -0.494 175.672 176.300 -0.224 0.000 1.156 195 D CA -0.000 53.912 54.000 -0.145 0.000 0.896 195 D CB 1.105 41.832 40.800 -0.121 0.000 1.028 195 D HN 0.066 nan 8.370 nan 0.000 0.509 196 V N -0.350 119.384 119.914 -0.300 0.000 3.188 196 V HA 0.573 4.693 4.120 0.000 0.000 0.305 196 V C -1.428 174.386 176.094 -0.465 0.000 1.232 196 V CA -1.142 60.960 62.300 -0.331 0.000 1.043 196 V CB 1.463 33.204 31.823 -0.137 0.000 1.068 196 V HN 0.239 nan 8.190 nan 0.000 0.439 197 Y N -0.367 119.937 120.300 0.006 0.000 2.446 197 Y HA 0.859 5.409 4.550 0.000 0.000 0.338 197 Y C 0.448 176.358 175.900 0.017 0.000 1.055 197 Y CA -0.633 57.472 58.100 0.010 0.000 1.101 197 Y CB 2.574 41.038 38.460 0.008 0.000 1.221 197 Y HN 0.761 nan 8.280 nan 0.000 0.460 198 T N 2.470 117.125 114.554 0.168 0.000 2.933 198 T HA 0.366 4.716 4.350 0.000 0.000 0.305 198 T C -1.519 173.232 174.700 0.084 0.000 1.092 198 T CA -0.969 61.192 62.100 0.101 0.000 1.008 198 T CB 1.999 70.904 68.868 0.061 0.000 1.102 198 T HN 0.624 nan 8.240 nan 0.000 0.469 199 Q N 1.241 121.079 119.800 0.063 0.000 2.359 199 Q HA 0.739 5.079 4.340 0.000 0.000 0.274 199 Q C -1.439 174.581 176.000 0.033 0.000 1.074 199 Q CA -0.571 55.259 55.803 0.046 0.000 0.810 199 Q CB 1.819 30.582 28.738 0.042 0.000 1.342 199 Q HN 0.661 nan 8.270 nan 0.000 0.427 200 S N 1.832 117.547 115.700 0.026 0.000 2.638 200 S HA 0.681 5.151 4.470 0.000 0.000 0.302 200 S C -1.339 173.271 174.600 0.016 0.000 1.096 200 S CA -0.738 57.474 58.200 0.020 0.000 0.953 200 S CB 1.383 64.594 63.200 0.019 0.000 1.107 200 S HN 0.720 nan 8.310 nan 0.000 0.503 201 N N -0.518 118.190 118.700 0.013 0.000 2.308 201 N HA 0.678 5.418 4.740 0.000 0.000 0.283 201 N C 0.078 175.594 175.510 0.009 0.000 1.105 201 N CA -0.075 52.982 53.050 0.010 0.000 0.840 201 N CB 2.010 40.502 38.487 0.009 0.000 1.633 201 N HN 0.905 nan 8.380 nan 0.000 0.476 202 G N 1.135 109.940 108.800 0.008 0.000 2.496 202 G HA2 -0.245 3.715 3.960 0.000 0.000 0.243 202 G HA3 -0.245 3.715 3.960 0.000 0.000 0.243 202 G C -1.030 173.875 174.900 0.008 0.000 1.176 202 G CA -0.498 44.606 45.100 0.007 0.000 0.940 202 G HN 0.557 nan 8.290 nan 0.000 0.573 203 K N -0.302 120.103 120.400 0.008 0.000 2.154 203 K HA 0.587 4.907 4.320 0.000 0.000 0.264 203 K C 0.468 177.074 176.600 0.011 0.000 1.008 203 K CA 0.321 56.613 56.287 0.009 0.000 0.937 203 K CB 1.420 33.925 32.500 0.008 0.000 1.002 203 K HN 0.451 nan 8.250 nan 0.000 0.469 204 T N 0.682 115.244 114.554 0.013 0.000 3.058 204 T HA 0.042 4.392 4.350 0.000 0.000 0.278 204 T C -0.087 174.623 174.700 0.018 0.000 0.974 204 T CA -0.348 61.762 62.100 0.016 0.000 0.893 204 T CB 0.051 68.929 68.868 0.017 0.000 1.138 204 T HN 0.449 nan 8.240 nan 0.000 0.529 205 R N 2.879 123.388 120.500 0.015 0.000 4.368 205 R HA -0.097 4.243 4.340 0.000 0.000 0.192 205 R C 1.491 177.803 176.300 0.020 0.000 0.393 205 R CA 1.060 57.169 56.100 0.016 0.000 0.925 205 R CB -0.611 29.696 30.300 0.012 0.000 0.967 205 R HN 0.415 nan 8.270 nan 0.000 0.277 206 T N 0.701 115.268 114.554 0.023 0.000 2.985 206 T HA -0.063 4.287 4.350 0.000 0.000 0.266 206 T C 1.766 176.485 174.700 0.032 0.000 1.076 206 T CA 1.019 63.136 62.100 0.029 0.000 1.135 206 T CB -0.086 68.800 68.868 0.030 0.000 0.890 206 T HN 0.465 nan 8.240 nan 0.000 0.480 207 L N 0.229 121.468 121.223 0.026 0.000 2.005 207 L HA 0.025 4.365 4.340 0.000 0.000 0.207 207 L C 3.042 179.923 176.870 0.018 0.000 1.072 207 L CA 1.242 56.096 54.840 0.024 0.000 0.744 207 L CB -0.341 41.730 42.059 0.020 0.000 0.895 207 L HN 0.208 nan 8.230 nan 0.000 0.433 208 E N -0.122 120.086 120.200 0.014 0.000 2.067 208 E HA -0.003 4.347 4.350 0.000 0.000 0.194 208 E C 1.859 178.467 176.600 0.013 0.000 0.950 208 E CA 0.696 57.100 56.400 0.006 0.000 0.872 208 E CB -0.619 29.082 29.700 0.001 0.000 0.877 208 E HN 0.327 nan 8.360 nan 0.000 0.470 209 N N 1.045 119.753 118.700 0.015 0.000 2.080 209 N HA -0.122 4.618 4.740 0.000 0.000 0.189 209 N C 1.922 177.446 175.510 0.024 0.000 1.036 209 N CA 2.515 55.574 53.050 0.015 0.000 0.846 209 N CB -0.542 37.952 38.487 0.012 0.000 1.015 209 N HN 0.264 nan 8.380 nan 0.000 0.423 210 T N -0.778 113.793 114.554 0.029 0.000 2.867 210 T HA -0.047 4.303 4.350 0.000 0.000 0.268 210 T C 1.784 176.517 174.700 0.054 0.000 1.057 210 T CA 0.597 62.717 62.100 0.034 0.000 1.136 210 T CB -0.359 68.528 68.868 0.031 0.000 0.874 210 T HN 0.033 nan 8.240 nan 0.000 0.466 211 L N 0.796 122.065 121.223 0.076 0.000 2.095 211 L HA 0.253 4.593 4.340 0.000 0.000 0.204 211 L C 2.455 179.444 176.870 0.199 0.000 1.080 211 L CA 1.541 56.469 54.840 0.148 0.000 0.759 211 L CB -0.538 41.604 42.059 0.139 0.000 0.914 211 L HN 0.102 nan 8.230 nan 0.000 0.439 212 K N -0.598 119.858 120.400 0.093 0.000 2.057 212 K HA -0.117 4.203 4.320 0.000 0.000 0.207 212 K C 2.080 178.714 176.600 0.056 0.000 1.049 212 K CA 1.424 57.743 56.287 0.053 0.000 0.931 212 K CB -0.405 32.094 32.500 -0.002 0.000 0.714 212 K HN 0.427 nan 8.250 nan 0.000 0.440 213 A N 1.267 124.110 122.820 0.038 0.000 1.933 213 A HA -0.101 4.219 4.320 0.000 0.000 0.218 213 A C 2.305 179.891 177.584 0.003 0.000 1.175 213 A CA 1.840 53.886 52.037 0.014 0.000 0.628 213 A CB -0.590 18.416 19.000 0.010 0.000 0.814 213 A HN 0.344 nan 8.150 nan 0.000 0.444 214 A N -1.850 120.981 122.820 0.018 0.000 1.970 214 A HA 0.158 4.478 4.320 0.000 0.000 0.216 214 A C 1.889 179.410 177.584 -0.106 0.000 1.170 214 A CA 1.015 53.027 52.037 -0.042 0.000 0.645 214 A CB -0.564 18.408 19.000 -0.047 0.000 0.816 214 A HN 0.448 nan 8.150 nan 0.000 0.447 215 F N -0.008 119.899 119.950 -0.071 0.000 2.325 215 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 215 F C 2.262 177.963 175.800 -0.164 0.000 1.090 215 F CA 1.587 59.525 58.000 -0.103 0.000 1.392 215 F CB 0.243 39.162 39.000 -0.135 0.000 1.053 215 F HN 0.155 nan 8.300 nan 0.000 0.521 216 V N -3.166 116.739 119.914 -0.016 0.000 3.541 216 V HA 0.244 4.364 4.120 0.000 0.000 0.267 216 V C 1.698 177.773 176.094 -0.030 0.000 1.213 216 V CA 1.117 63.390 62.300 -0.047 0.000 1.149 216 V CB -0.782 31.023 31.823 -0.030 0.000 0.822 216 V HN 0.152 nan 8.190 nan 0.000 0.462 217 A N 0.527 123.278 122.820 -0.115 0.000 1.973 217 A HA 0.493 4.813 4.320 0.000 0.000 0.210 217 A C 1.066 178.366 177.584 -0.473 0.000 1.200 217 A CA 0.373 52.246 52.037 -0.274 0.000 0.707 217 A CB -0.117 18.755 19.000 -0.214 0.000 0.862 217 A HN 0.531 nan 8.150 nan 0.000 0.461 218 I N -0.082 120.363 120.570 -0.208 0.000 2.321 218 I HA 0.585 4.755 4.170 0.000 0.000 0.291 218 I C 0.682 176.840 176.117 0.069 0.000 0.998 218 I CA 0.115 61.412 61.300 -0.005 0.000 1.227 218 I CB 1.474 39.466 38.000 -0.013 0.000 1.368 218 I HN 0.375 nan 8.210 nan 0.000 0.466 219 G N 4.828 113.772 108.800 0.240 0.000 2.455 219 G HA2 -0.009 3.951 3.960 0.000 0.000 0.223 219 G HA3 -0.009 3.951 3.960 0.000 0.000 0.223 219 G C -0.458 174.584 174.900 0.237 0.000 1.226 219 G CA -0.086 45.144 45.100 0.216 0.000 0.948 219 G HN 0.534 nan 8.290 nan 0.000 0.478 220 N N -2.158 116.657 118.700 0.192 0.000 2.182 220 N HA -0.062 4.678 4.740 0.000 0.000 0.262 220 N C 2.046 177.616 175.510 0.100 0.000 1.063 220 N CA 1.446 54.584 53.050 0.146 0.000 0.787 220 N CB 0.200 38.754 38.487 0.113 0.000 1.699 220 N HN 0.565 nan 8.380 nan 0.000 0.616 221 T N -1.435 113.176 114.554 0.096 0.000 2.857 221 T HA 0.069 4.419 4.350 0.000 0.000 0.266 221 T C 0.439 175.023 174.700 -0.193 0.000 1.048 221 T CA 0.872 62.948 62.100 -0.040 0.000 1.139 221 T CB -0.327 68.520 68.868 -0.034 0.000 0.874 221 T HN 0.143 nan 8.240 nan 0.000 0.455 222 Y N 0.556 120.890 120.300 0.056 0.000 2.468 222 Y HA 0.590 5.140 4.550 0.000 0.000 0.342 222 Y C 1.473 177.360 175.900 -0.020 0.000 1.021 222 Y CA -0.269 57.845 58.100 0.024 0.000 1.079 222 Y CB 1.911 40.394 38.460 0.038 0.000 1.226 222 Y HN 0.335 nan 8.280 nan 0.000 0.460 223 G N 1.573 110.418 108.800 0.075 0.000 3.594 223 G HA2 -0.301 3.659 3.960 0.000 0.000 0.285 223 G HA3 -0.301 3.659 3.960 0.000 0.000 0.285 223 G C -0.373 174.425 174.900 -0.170 0.000 1.551 223 G CA -0.242 44.769 45.100 -0.148 0.000 1.061 223 G HN 0.401 nan 8.290 nan 0.000 0.624 224 F N 1.430 121.413 119.950 0.056 0.000 2.410 224 F HA 0.765 5.292 4.527 0.000 0.000 0.334 224 F C 0.901 176.722 175.800 0.035 0.000 1.134 224 F CA -0.253 57.765 58.000 0.030 0.000 1.227 224 F CB 1.184 40.187 39.000 0.006 0.000 1.194 224 F HN 0.489 nan 8.300 nan 0.000 0.571 225 L N 0.736 122.122 121.223 0.271 0.000 2.301 225 L HA 0.434 4.774 4.340 0.000 0.000 0.264 225 L C 0.615 177.553 176.870 0.114 0.000 1.016 225 L CA -0.298 54.645 54.840 0.173 0.000 0.821 225 L CB 2.275 44.450 42.059 0.194 0.000 1.346 225 L HN 0.772 nan 8.230 nan 0.000 0.429 226 T N -0.129 114.452 114.554 0.045 0.000 3.309 226 T HA 0.382 4.732 4.350 0.000 0.000 0.182 226 T C -2.033 172.638 174.700 -0.049 0.000 0.697 226 T CA 0.425 62.502 62.100 -0.039 0.000 2.501 226 T CB 0.053 68.864 68.868 -0.094 0.000 2.296 226 T HN 0.647 nan 8.240 nan 0.000 0.349 227 P HA 0.358 nan 4.420 nan 0.000 0.466 227 P C -0.196 177.125 177.300 0.034 0.000 1.242 227 P CA -0.004 63.079 63.100 -0.029 0.000 1.899 227 P CB 0.188 31.816 31.700 -0.120 0.000 1.571 228 N N 0.566 119.260 118.700 -0.010 0.000 2.135 228 N HA -0.025 4.715 4.740 0.000 0.000 0.186 228 N C 1.779 177.306 175.510 0.028 0.000 1.027 228 N CA 0.557 53.598 53.050 -0.015 0.000 0.849 228 N CB -0.438 37.989 38.487 -0.099 0.000 1.002 228 N HN -0.013 nan 8.380 nan 0.000 0.425 229 L N -0.464 120.770 121.223 0.018 0.000 2.265 229 L HA -0.101 4.239 4.340 0.000 0.000 0.215 229 L C 1.469 178.391 176.870 0.087 0.000 1.117 229 L CA 1.387 56.242 54.840 0.025 0.000 0.782 229 L CB -0.571 41.491 42.059 0.004 0.000 0.914 229 L HN 0.434 nan 8.230 nan 0.000 0.441 230 W N 0.435 121.710 121.300 -0.042 0.000 2.402 230 W HA -0.162 4.498 4.660 -0.000 0.000 0.286 230 W C 2.380 178.883 176.519 -0.027 0.000 1.221 230 W CA 2.153 59.480 57.345 -0.029 0.000 1.257 230 W CB 0.097 29.542 29.460 -0.025 0.000 1.120 230 W HN 0.247 nan 8.180 nan 0.000 0.551 231 A N -0.818 122.152 122.820 0.249 0.000 2.044 231 A HA -0.029 4.291 4.320 0.000 0.000 0.213 231 A C 1.780 179.382 177.584 0.030 0.000 1.169 231 A CA 0.878 53.002 52.037 0.146 0.000 0.724 231 A CB -0.383 18.708 19.000 0.150 0.000 0.840 231 A HN 0.193 nan 8.150 nan 0.000 0.463 232 E N -0.077 120.132 120.200 0.015 0.000 2.150 232 E HA -0.217 4.133 4.350 0.000 0.000 0.193 232 E C 2.003 178.582 176.600 -0.035 0.000 0.985 232 E CA 1.244 57.637 56.400 -0.010 0.000 0.814 232 E CB -0.174 29.517 29.700 -0.014 0.000 0.752 232 E HN 0.840 nan 8.360 nan 0.000 0.466 233 Q N 0.560 120.319 119.800 -0.068 0.000 2.062 233 Q HA -0.021 4.319 4.340 0.000 0.000 0.196 233 Q C -1.141 174.792 176.000 -0.111 0.000 0.967 233 Q CA 0.456 56.201 55.803 -0.097 0.000 0.832 233 Q CB -0.489 28.168 28.738 -0.134 0.000 0.899 233 Q HN 0.136 nan 8.270 nan 0.000 0.442 234 P HA 0.067 nan 4.420 nan 0.000 0.275 234 P C -1.025 176.236 177.300 -0.064 0.000 1.270 234 P CA 0.074 63.105 63.100 -0.114 0.000 0.791 234 P CB 0.451 32.066 31.700 -0.141 0.000 1.089 235 L N 1.344 122.538 121.223 -0.049 0.000 2.292 235 L HA 0.391 4.731 4.340 0.000 0.000 0.284 235 L C -1.253 175.606 176.870 -0.018 0.000 1.065 235 L CA -1.637 53.187 54.840 -0.028 0.000 0.806 235 L CB 0.116 42.161 42.059 -0.023 0.000 1.175 235 L HN 0.431 nan 8.230 nan 0.000 0.431 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.101 63.100 0.002 0.000 0.800 236 P CB 0.000 31.704 31.700 0.007 0.000 0.726