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 3bk6_1_B DATA FIRST_RESID 55 DATA SEQUENCE MIFEKAVIVD LRTQVLDVPV QETITKDNVP VRVNAVVYFR VVDPVKAVTQ DATA SEQUENCE VKNYIMATSQ ISQTTLRSVI GQAHLDELLS ERDKLNMQLQ RIIDEATDPW DATA SEQUENCE GIKVTAVEIK DVELPAGMQK AMARQAEAER ERRARITLAE AE 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.298 176.300 -0.003 0.000 1.140 55 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 55 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 56 I N 1.993 122.497 120.570 -0.109 0.000 2.304 56 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 56 I C -1.416 174.652 176.117 -0.083 0.000 1.018 56 I CA -0.016 61.282 61.300 -0.004 0.000 1.260 56 I CB -0.176 37.822 38.000 -0.003 0.000 1.390 56 I HN 0.540 nan 8.210 nan 0.000 0.475 57 F N 4.927 124.878 119.950 0.002 0.000 2.440 57 F HA 0.543 5.070 4.527 0.001 0.000 0.328 57 F C 0.785 176.588 175.800 0.006 0.000 1.070 57 F CA -0.320 57.683 58.000 0.005 0.000 1.011 57 F CB 1.413 40.416 39.000 0.005 0.000 1.226 57 F HN 0.562 nan 8.300 nan 0.000 0.491 58 E N 0.108 120.427 120.200 0.199 0.000 2.369 58 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 58 E C -1.568 175.109 176.600 0.128 0.000 0.909 58 E CA -1.424 55.054 56.400 0.129 0.000 0.775 58 E CB 2.089 31.832 29.700 0.073 0.000 1.270 58 E HN 0.353 nan 8.360 nan 0.000 0.445 59 K N 1.241 121.700 120.400 0.099 0.000 2.363 59 K HA 0.265 4.585 4.320 -0.000 0.000 0.289 59 K C -0.414 176.248 176.600 0.103 0.000 1.063 59 K CA -0.015 56.327 56.287 0.093 0.000 0.967 59 K CB 0.281 32.829 32.500 0.081 0.000 0.987 59 K HN 0.597 nan 8.250 nan 0.000 0.473 60 A N 3.854 126.730 122.820 0.093 0.000 2.546 60 A HA 0.106 4.426 4.320 -0.000 0.000 0.243 60 A C -0.171 177.465 177.584 0.087 0.000 1.063 60 A CA -0.416 51.669 52.037 0.080 0.000 0.757 60 A CB 0.104 19.143 19.000 0.065 0.000 0.991 60 A HN 0.562 nan 8.150 nan 0.000 0.503 61 V N 5.151 125.111 119.914 0.077 0.000 2.508 61 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 61 V C 0.596 176.695 176.094 0.008 0.000 1.041 61 V CA -0.112 62.212 62.300 0.041 0.000 1.016 61 V CB 0.359 32.143 31.823 -0.066 0.000 0.984 61 V HN 0.789 nan 8.190 nan 0.000 0.478 62 I N 4.386 124.962 120.570 0.010 0.000 2.934 62 I HA 0.483 4.653 4.170 -0.000 0.000 0.306 62 I C -0.161 175.953 176.117 -0.005 0.000 1.110 62 I CA -0.951 60.351 61.300 0.003 0.000 1.019 62 I CB 2.427 40.436 38.000 0.015 0.000 1.227 62 I HN 0.290 nan 8.210 nan 0.000 0.434 63 V N 5.915 125.826 119.914 -0.005 0.000 2.459 63 V HA -0.034 4.086 4.120 -0.000 0.000 0.255 63 V C 0.248 176.343 176.094 0.002 0.000 1.015 63 V CA 0.239 62.538 62.300 -0.001 0.000 1.163 63 V CB -1.472 30.352 31.823 0.001 0.000 1.109 63 V HN 0.594 nan 8.190 nan 0.000 0.473 64 D N 4.146 124.548 120.400 0.004 0.000 2.533 64 D HA -0.014 4.626 4.640 -0.000 0.000 0.236 64 D C 0.716 177.011 176.300 -0.009 0.000 1.137 64 D CA -0.037 53.958 54.000 -0.008 0.000 0.867 64 D CB 1.725 42.506 40.800 -0.032 0.000 1.170 64 D HN 0.239 nan 8.370 nan 0.000 0.474 65 L N 2.406 123.622 121.223 -0.012 0.000 2.202 65 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 65 L C 1.204 178.066 176.870 -0.013 0.000 1.083 65 L CA 1.116 55.951 54.840 -0.009 0.000 0.790 65 L CB -0.063 41.992 42.059 -0.007 0.000 0.942 65 L HN 0.261 nan 8.230 nan 0.000 0.452 66 R N -1.671 118.815 120.500 -0.023 0.000 2.750 66 R HA 0.413 4.753 4.340 -0.000 0.000 0.281 66 R C -0.684 175.586 176.300 -0.050 0.000 0.972 66 R CA -0.489 55.596 56.100 -0.026 0.000 0.912 66 R CB 1.440 31.728 30.300 -0.020 0.000 1.187 66 R HN -0.112 nan 8.270 nan 0.000 0.464 67 T N 3.516 118.046 114.554 -0.039 0.000 2.871 67 T HA 0.002 4.352 4.350 -0.000 0.000 0.296 67 T C 0.130 174.735 174.700 -0.158 0.000 0.998 67 T CA 0.267 62.325 62.100 -0.069 0.000 1.162 67 T CB 0.520 69.408 68.868 0.033 0.000 0.947 67 T HN 0.448 nan 8.240 nan 0.000 0.536 68 Q N 1.295 120.843 119.800 -0.419 0.000 2.471 68 Q HA 0.492 4.832 4.340 -0.000 0.000 0.223 68 Q C -0.610 175.099 176.000 -0.484 0.000 1.045 68 Q CA -0.481 54.957 55.803 -0.608 0.000 0.956 68 Q CB 0.861 28.894 28.738 -1.176 0.000 1.249 68 Q HN 0.391 nan 8.270 nan 0.000 0.549 69 V N 2.348 122.109 119.914 -0.254 0.000 2.532 69 V HA 0.228 4.348 4.120 -0.000 0.000 0.294 69 V C -1.385 174.718 176.094 0.016 0.000 1.036 69 V CA -0.564 61.645 62.300 -0.152 0.000 0.876 69 V CB 1.643 33.372 31.823 -0.157 0.000 1.012 69 V HN 0.475 nan 8.190 nan 0.000 0.432 70 L N 4.394 125.672 121.223 0.091 0.000 2.325 70 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 70 L C -0.303 176.542 176.870 -0.041 0.000 1.023 70 L CA 0.148 55.030 54.840 0.070 0.000 0.811 70 L CB 1.830 43.935 42.059 0.077 0.000 1.249 70 L HN 0.528 nan 8.230 nan 0.000 0.431 71 D N 3.484 123.862 120.400 -0.037 0.000 2.233 71 D HA 0.281 4.921 4.640 -0.000 0.000 0.240 71 D C -0.667 175.612 176.300 -0.034 0.000 1.074 71 D CA -0.204 53.771 54.000 -0.042 0.000 0.838 71 D CB 2.236 43.017 40.800 -0.032 0.000 1.124 71 D HN 0.211 nan 8.370 nan 0.000 0.475 72 V N 4.518 124.415 119.914 -0.028 0.000 2.461 72 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 72 V C -1.917 174.166 176.094 -0.017 0.000 1.047 72 V CA -1.377 60.909 62.300 -0.023 0.000 0.955 72 V CB 1.073 32.888 31.823 -0.012 0.000 0.988 72 V HN 0.363 nan 8.190 nan 0.000 0.471 73 P HA 0.114 nan 4.420 nan 0.000 0.270 73 P C -0.169 177.125 177.300 -0.010 0.000 1.223 73 P CA -0.251 62.840 63.100 -0.015 0.000 0.785 73 P CB 0.422 32.110 31.700 -0.019 0.000 0.923 74 V N 3.226 123.135 119.914 -0.007 0.000 2.694 74 V HA -0.056 4.064 4.120 -0.000 0.000 0.306 74 V C 0.523 176.615 176.094 -0.004 0.000 1.054 74 V CA 0.726 63.023 62.300 -0.004 0.000 1.161 74 V CB -0.121 31.701 31.823 -0.003 0.000 0.916 74 V HN 0.444 nan 8.190 nan 0.000 0.490 75 Q N 3.934 123.733 119.800 -0.002 0.000 2.333 75 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 75 Q C -0.286 175.712 176.000 -0.002 0.000 0.989 75 Q CA -0.289 55.512 55.803 -0.002 0.000 0.842 75 Q CB 1.758 30.495 28.738 -0.001 0.000 1.262 75 Q HN 0.766 nan 8.270 nan 0.000 0.451 76 E N 1.702 121.901 120.200 -0.003 0.000 2.130 76 E HA 0.373 4.723 4.350 -0.000 0.000 0.284 76 E C -0.852 175.746 176.600 -0.004 0.000 1.018 76 E CA 0.126 56.524 56.400 -0.003 0.000 0.817 76 E CB 0.870 30.569 29.700 -0.003 0.000 1.078 76 E HN 0.491 nan 8.360 nan 0.000 0.396 77 T N 3.076 117.627 114.554 -0.005 0.000 2.762 77 T HA 0.455 4.805 4.350 -0.000 0.000 0.301 77 T C -0.971 173.723 174.700 -0.010 0.000 1.299 77 T CA -0.596 61.500 62.100 -0.007 0.000 1.005 77 T CB 0.741 69.605 68.868 -0.008 0.000 1.377 77 T HN 0.369 nan 8.240 nan 0.000 0.504 78 I N 2.322 122.883 120.570 -0.014 0.000 2.566 78 I HA 0.421 4.591 4.170 -0.000 0.000 0.303 78 I C 1.176 177.276 176.117 -0.028 0.000 0.983 78 I CA -0.695 60.594 61.300 -0.018 0.000 1.235 78 I CB 1.921 39.909 38.000 -0.019 0.000 1.386 78 I HN 0.764 nan 8.210 nan 0.000 0.494 79 T N 0.362 114.895 114.554 -0.034 0.000 2.862 79 T HA 0.257 4.607 4.350 -0.000 0.000 0.276 79 T C 0.923 175.566 174.700 -0.095 0.000 0.974 79 T CA -0.665 61.401 62.100 -0.057 0.000 0.966 79 T CB 1.365 70.205 68.868 -0.047 0.000 1.072 79 T HN 0.671 nan 8.240 nan 0.000 0.538 80 K N 0.024 120.323 120.400 -0.168 0.000 2.032 80 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 80 K C 1.669 178.132 176.600 -0.228 0.000 1.048 80 K CA 1.828 57.970 56.287 -0.242 0.000 0.927 80 K CB -0.449 31.798 32.500 -0.422 0.000 0.712 80 K HN 0.609 nan 8.250 nan 0.000 0.441 81 D N 0.793 121.041 120.400 -0.252 0.000 2.332 81 D HA -0.221 4.419 4.640 -0.000 0.000 0.209 81 D C 0.339 176.623 176.300 -0.027 0.000 0.988 81 D CA 0.928 54.892 54.000 -0.060 0.000 0.912 81 D CB -0.124 40.688 40.800 0.020 0.000 0.899 81 D HN 0.344 nan 8.370 nan 0.000 0.477 82 N N -1.416 117.258 118.700 -0.043 0.000 2.952 82 N HA -0.163 4.577 4.740 -0.000 0.000 0.245 82 N C -0.947 174.557 175.510 -0.010 0.000 1.029 82 N CA 0.275 53.312 53.050 -0.022 0.000 0.870 82 N CB -1.088 37.392 38.487 -0.012 0.000 1.121 82 N HN 0.017 nan 8.380 nan 0.000 0.559 83 V N 1.978 121.886 119.914 -0.009 0.000 2.465 83 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 83 V C -1.721 174.371 176.094 -0.004 0.000 1.045 83 V CA -1.028 61.272 62.300 -0.001 0.000 0.938 83 V CB 1.498 33.324 31.823 0.005 0.000 0.986 83 V HN -0.010 nan 8.190 nan 0.000 0.467 84 P HA 0.474 nan 4.420 nan 0.000 0.282 84 P C -0.964 176.336 177.300 -0.000 0.000 1.249 84 P CA -0.288 62.810 63.100 -0.003 0.000 0.806 84 P CB 1.884 33.583 31.700 -0.002 0.000 0.984 85 V N 3.706 123.619 119.914 -0.001 0.000 3.000 85 V HA 0.344 4.463 4.120 -0.000 0.000 0.300 85 V C -0.386 175.708 176.094 0.001 0.000 1.251 85 V CA -0.720 61.580 62.300 0.001 0.000 0.972 85 V CB 2.749 34.573 31.823 0.001 0.000 1.065 85 V HN 0.462 nan 8.190 nan 0.000 0.431 86 R N 2.748 123.250 120.500 0.003 0.000 2.343 86 R HA 0.837 5.177 4.340 -0.000 0.000 0.320 86 R C -1.356 174.947 176.300 0.005 0.000 0.956 86 R CA -0.478 55.624 56.100 0.003 0.000 0.836 86 R CB 2.092 32.394 30.300 0.002 0.000 1.151 86 R HN 0.459 nan 8.270 nan 0.000 0.450 87 V N 3.020 122.937 119.914 0.005 0.000 2.962 87 V HA 0.491 4.611 4.120 -0.000 0.000 0.313 87 V C -0.725 175.374 176.094 0.008 0.000 1.099 87 V CA -0.930 61.375 62.300 0.008 0.000 0.971 87 V CB 2.263 34.092 31.823 0.009 0.000 1.028 87 V HN 0.972 nan 8.190 nan 0.000 0.430 88 N N 1.292 119.998 118.700 0.011 0.000 2.934 88 N HA 0.889 5.629 4.740 -0.000 0.000 0.253 88 N C -1.139 174.381 175.510 0.017 0.000 1.466 88 N CA -0.356 52.700 53.050 0.010 0.000 0.858 88 N CB 2.134 40.624 38.487 0.005 0.000 1.459 88 N HN 1.008 nan 8.380 nan 0.000 0.532 89 A N -0.450 122.378 122.820 0.013 0.000 2.574 89 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 89 A C -1.586 176.000 177.584 0.004 0.000 1.062 89 A CA -0.658 51.392 52.037 0.023 0.000 0.686 89 A CB 1.376 20.393 19.000 0.028 0.000 1.285 89 A HN 0.455 nan 8.150 nan 0.000 0.403 90 V N 1.651 121.572 119.914 0.011 0.000 2.427 90 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 90 V C -0.195 175.846 176.094 -0.090 0.000 1.034 90 V CA -0.423 61.824 62.300 -0.088 0.000 0.893 90 V CB 1.608 33.323 31.823 -0.180 0.000 0.982 90 V HN 0.651 nan 8.190 nan 0.000 0.452 91 V N 6.220 126.058 119.914 -0.126 0.000 2.348 91 V HA 0.325 4.445 4.120 -0.000 0.000 0.270 91 V C -0.654 175.420 176.094 -0.034 0.000 1.037 91 V CA -0.630 61.668 62.300 -0.003 0.000 0.872 91 V CB 0.388 32.237 31.823 0.043 0.000 1.002 91 V HN 0.693 nan 8.190 nan 0.000 0.464 92 Y N 6.375 126.793 120.300 0.197 0.000 2.336 92 Y HA 0.614 5.164 4.550 -0.001 0.000 0.335 92 Y C 0.050 176.121 175.900 0.285 0.000 1.046 92 Y CA -0.583 57.626 58.100 0.182 0.000 1.198 92 Y CB 0.830 39.340 38.460 0.084 0.000 1.182 92 Y HN 0.679 nan 8.280 nan 0.000 0.502 93 F N 0.333 120.376 119.950 0.156 0.000 2.619 93 F HA 0.820 5.347 4.527 -0.000 0.000 0.308 93 F C -1.356 174.518 175.800 0.122 0.000 1.097 93 F CA -1.743 56.338 58.000 0.135 0.000 0.953 93 F CB 1.517 40.595 39.000 0.130 0.000 1.287 93 F HN 0.232 nan 8.300 nan 0.000 0.446 94 R N 1.964 122.555 120.500 0.152 0.000 2.532 94 R HA 0.702 5.042 4.340 -0.000 0.000 0.295 94 R C -1.165 175.272 176.300 0.229 0.000 0.968 94 R CA -1.263 54.876 56.100 0.065 0.000 0.916 94 R CB 2.311 32.634 30.300 0.038 0.000 1.124 94 R HN 0.600 nan 8.270 nan 0.000 0.463 95 V N 2.803 122.823 119.914 0.176 0.000 2.715 95 V HA 0.014 4.134 4.120 -0.000 0.000 0.299 95 V C 0.743 176.871 176.094 0.057 0.000 1.054 95 V CA 0.225 62.594 62.300 0.116 0.000 1.077 95 V CB 1.480 33.310 31.823 0.011 0.000 0.972 95 V HN 0.677 nan 8.190 nan 0.000 0.484 96 V N 1.582 121.524 119.914 0.046 0.000 3.371 96 V HA 0.242 4.362 4.120 -0.000 0.000 0.246 96 V C 0.185 176.286 176.094 0.013 0.000 1.303 96 V CA 0.497 62.816 62.300 0.032 0.000 1.156 96 V CB 0.721 32.571 31.823 0.044 0.000 0.929 96 V HN 0.932 nan 8.190 nan 0.000 0.459 97 D N -0.218 120.184 120.400 0.004 0.000 2.375 97 D HA 0.293 4.933 4.640 -0.000 0.000 0.259 97 D C -2.044 174.237 176.300 -0.031 0.000 1.235 97 D CA -1.848 52.149 54.000 -0.005 0.000 0.924 97 D CB 2.178 42.983 40.800 0.008 0.000 1.143 97 D HN -0.006 nan 8.370 nan 0.000 0.529 98 P HA -0.202 nan 4.420 nan 0.000 0.215 98 P C 1.635 178.901 177.300 -0.056 0.000 1.163 98 P CA 0.969 64.024 63.100 -0.075 0.000 0.894 98 P CB 0.362 32.035 31.700 -0.045 0.000 0.791 99 V N -0.009 119.890 119.914 -0.024 0.000 2.287 99 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 99 V C 2.331 178.426 176.094 0.002 0.000 1.053 99 V CA 1.808 64.103 62.300 -0.008 0.000 1.027 99 V CB -1.199 30.624 31.823 0.001 0.000 0.646 99 V HN 0.138 nan 8.190 nan 0.000 0.447 100 K N 0.481 120.887 120.400 0.010 0.000 2.020 100 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 100 K C 2.326 178.955 176.600 0.049 0.000 1.050 100 K CA 1.890 58.202 56.287 0.041 0.000 0.929 100 K CB -0.526 32.007 32.500 0.054 0.000 0.714 100 K HN 0.497 nan 8.250 nan 0.000 0.443 101 A N 0.681 123.493 122.820 -0.014 0.000 1.969 101 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 101 A C 2.213 179.754 177.584 -0.072 0.000 1.169 101 A CA 1.256 53.241 52.037 -0.087 0.000 0.635 101 A CB -0.278 18.505 19.000 -0.362 0.000 0.810 101 A HN 0.115 nan 8.150 nan 0.000 0.445 102 V N -1.545 118.338 119.914 -0.052 0.000 2.951 102 V HA -0.062 4.058 4.120 -0.000 0.000 0.255 102 V C 2.263 178.361 176.094 0.006 0.000 1.088 102 V CA 2.115 64.410 62.300 -0.009 0.000 1.109 102 V CB -0.324 31.494 31.823 -0.008 0.000 0.724 102 V HN 0.558 nan 8.190 nan 0.000 0.471 103 T N -1.884 112.678 114.554 0.014 0.000 2.978 103 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 103 T C 1.715 176.440 174.700 0.042 0.000 1.018 103 T CA 0.198 62.312 62.100 0.024 0.000 1.026 103 T CB 0.189 69.070 68.868 0.022 0.000 1.032 103 T HN 0.256 nan 8.240 nan 0.000 0.485 104 Q N 0.332 120.176 119.800 0.073 0.000 2.402 104 Q HA 0.317 4.656 4.340 -0.000 0.000 0.206 104 Q C 0.002 176.070 176.000 0.113 0.000 0.919 104 Q CA 0.306 56.186 55.803 0.128 0.000 0.923 104 Q CB 1.120 30.006 28.738 0.247 0.000 1.048 104 Q HN 0.332 nan 8.270 nan 0.000 0.515 105 V N 0.521 120.440 119.914 0.008 0.000 2.852 105 V HA 0.184 4.304 4.120 -0.000 0.000 0.300 105 V C 0.664 176.681 176.094 -0.128 0.000 1.205 105 V CA -0.511 61.717 62.300 -0.119 0.000 0.940 105 V CB 2.078 33.594 31.823 -0.513 0.000 1.047 105 V HN -0.136 nan 8.190 nan 0.000 0.429 106 K N 3.560 123.895 120.400 -0.107 0.000 2.059 106 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 106 K C 0.670 177.220 176.600 -0.084 0.000 1.050 106 K CA 1.886 58.127 56.287 -0.077 0.000 0.927 106 K CB 0.010 32.469 32.500 -0.067 0.000 0.714 106 K HN 0.722 nan 8.250 nan 0.000 0.447 107 N N -0.470 118.143 118.700 -0.146 0.000 2.519 107 N HA -0.013 4.726 4.740 -0.000 0.000 0.286 107 N C 0.426 175.790 175.510 -0.243 0.000 1.079 107 N CA -0.298 52.668 53.050 -0.140 0.000 0.878 107 N CB 0.799 39.196 38.487 -0.150 0.000 1.375 107 N HN 0.029 nan 8.380 nan 0.000 0.514 108 Y N 3.957 124.084 120.300 -0.289 0.000 2.403 108 Y HA 0.028 4.578 4.550 0.000 0.000 0.291 108 Y C 1.258 176.951 175.900 -0.345 0.000 1.143 108 Y CA 0.786 58.648 58.100 -0.397 0.000 1.257 108 Y CB -0.142 38.188 38.460 -0.217 0.000 0.984 108 Y HN 0.391 nan 8.280 nan 0.000 0.550 109 I N 0.559 120.648 120.570 -0.803 0.000 2.206 109 I HA -0.227 3.943 4.170 -0.000 0.000 0.239 109 I C 2.461 178.347 176.117 -0.385 0.000 1.078 109 I CA 1.284 62.194 61.300 -0.650 0.000 1.367 109 I CB -0.975 36.694 38.000 -0.551 0.000 1.078 109 I HN 0.337 nan 8.210 nan 0.000 0.413 110 M N 0.839 120.254 119.600 -0.309 0.000 2.106 110 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 110 M C 2.446 178.610 176.300 -0.228 0.000 1.068 110 M CA 2.238 57.407 55.300 -0.218 0.000 1.100 110 M CB -0.795 31.700 32.600 -0.174 0.000 1.351 110 M HN 0.274 nan 8.290 nan 0.000 0.404 111 A N -0.174 122.440 122.820 -0.343 0.000 1.968 111 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 111 A C 2.177 179.612 177.584 -0.248 0.000 1.169 111 A CA 1.884 53.676 52.037 -0.408 0.000 0.638 111 A CB -0.854 17.628 19.000 -0.862 0.000 0.812 111 A HN 0.499 nan 8.150 nan 0.000 0.446 112 T N -0.920 113.494 114.554 -0.232 0.000 2.896 112 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 112 T C 2.219 176.883 174.700 -0.060 0.000 1.050 112 T CA 1.345 63.432 62.100 -0.022 0.000 1.140 112 T CB -0.219 68.546 68.868 -0.172 0.000 0.877 112 T HN 0.472 nan 8.240 nan 0.000 0.457 113 S N 1.018 116.643 115.700 -0.125 0.000 2.348 113 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 113 S C 2.179 176.753 174.600 -0.043 0.000 1.033 113 S CA 1.538 59.685 58.200 -0.088 0.000 1.010 113 S CB -0.361 62.774 63.200 -0.107 0.000 0.891 113 S HN 0.455 nan 8.310 nan 0.000 0.442 114 Q N 0.661 120.436 119.800 -0.042 0.000 1.998 114 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 114 Q C 2.208 178.225 176.000 0.028 0.000 1.002 114 Q CA 2.342 58.141 55.803 -0.008 0.000 0.858 114 Q CB -0.465 28.268 28.738 -0.009 0.000 0.932 114 Q HN 0.783 nan 8.270 nan 0.000 0.416 115 I N -1.536 119.080 120.570 0.076 0.000 2.756 115 I HA -0.084 4.085 4.170 -0.000 0.000 0.262 115 I C 1.469 177.615 176.117 0.048 0.000 1.225 115 I CA 1.382 62.732 61.300 0.084 0.000 1.472 115 I CB -0.658 37.425 38.000 0.139 0.000 1.094 115 I HN 0.006 nan 8.210 nan 0.000 0.454 116 S N 1.271 116.991 115.700 0.033 0.000 2.371 116 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 116 S C 1.843 176.448 174.600 0.009 0.000 1.029 116 S CA 1.035 59.244 58.200 0.016 0.000 0.978 116 S CB -0.042 63.157 63.200 -0.002 0.000 0.833 116 S HN 0.611 nan 8.310 nan 0.000 0.466 117 Q N 0.806 120.608 119.800 0.004 0.000 1.891 117 Q HA -0.133 4.207 4.340 -0.000 0.000 0.214 117 Q C 2.247 178.250 176.000 0.006 0.000 0.995 117 Q CA 1.715 57.519 55.803 0.001 0.000 0.866 117 Q CB -1.263 27.472 28.738 -0.004 0.000 0.931 117 Q HN 0.350 nan 8.270 nan 0.000 0.422 118 T N 1.199 115.759 114.554 0.010 0.000 2.656 118 T HA -0.256 4.094 4.350 -0.000 0.000 0.262 118 T C 2.001 176.707 174.700 0.010 0.000 1.070 118 T CA 2.352 64.458 62.100 0.011 0.000 1.160 118 T CB -0.621 68.257 68.868 0.017 0.000 0.855 118 T HN 0.433 nan 8.240 nan 0.000 0.456 119 T N 1.559 116.121 114.554 0.013 0.000 2.857 119 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 119 T C 1.844 176.550 174.700 0.010 0.000 1.048 119 T CA 0.779 62.886 62.100 0.010 0.000 1.139 119 T CB -0.407 68.468 68.868 0.013 0.000 0.874 119 T HN 0.131 nan 8.240 nan 0.000 0.455 120 L N 1.513 122.742 121.223 0.011 0.000 2.042 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 120 L C 2.475 179.348 176.870 0.006 0.000 1.076 120 L CA 1.728 56.574 54.840 0.011 0.000 0.749 120 L CB -0.590 41.475 42.059 0.010 0.000 0.893 120 L HN 0.071 nan 8.230 nan 0.000 0.432 121 R N -1.230 119.272 120.500 0.004 0.000 2.070 121 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 121 R C 2.298 178.597 176.300 -0.002 0.000 1.137 121 R CA 1.833 57.933 56.100 -0.000 0.000 0.945 121 R CB -0.245 30.055 30.300 -0.001 0.000 0.845 121 R HN 0.427 nan 8.270 nan 0.000 0.430 122 S N -0.177 115.522 115.700 -0.001 0.000 2.345 122 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 122 S C 1.958 176.555 174.600 -0.004 0.000 1.031 122 S CA 1.344 59.542 58.200 -0.003 0.000 0.996 122 S CB -0.234 62.965 63.200 -0.001 0.000 0.882 122 S HN 0.157 nan 8.310 nan 0.000 0.445 123 V N 1.986 121.900 119.914 0.001 0.000 2.439 123 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 123 V C 1.979 178.073 176.094 -0.000 0.000 1.074 123 V CA 1.644 63.947 62.300 0.004 0.000 1.076 123 V CB -0.762 31.067 31.823 0.010 0.000 0.664 123 V HN 0.390 nan 8.190 nan 0.000 0.461 124 I N 0.384 120.952 120.570 -0.003 0.000 2.141 124 I HA -0.100 4.070 4.170 -0.000 0.000 0.236 124 I C 2.711 178.813 176.117 -0.025 0.000 1.071 124 I CA 1.719 63.014 61.300 -0.008 0.000 1.345 124 I CB -1.081 36.916 38.000 -0.004 0.000 1.066 124 I HN 0.353 nan 8.210 nan 0.000 0.406 125 G N -0.002 108.782 108.800 -0.026 0.000 2.606 125 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.223 125 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.223 125 G C 1.533 176.398 174.900 -0.059 0.000 1.106 125 G CA 0.814 45.890 45.100 -0.040 0.000 0.745 125 G HN 0.326 nan 8.290 nan 0.000 0.597 126 Q N -0.018 119.755 119.800 -0.045 0.000 2.403 126 Q HA 0.422 4.762 4.340 -0.000 0.000 0.203 126 Q C 0.832 176.796 176.000 -0.060 0.000 0.932 126 Q CA 0.444 56.219 55.803 -0.047 0.000 0.945 126 Q CB 0.484 29.212 28.738 -0.017 0.000 1.045 126 Q HN 0.495 nan 8.270 nan 0.000 0.511 127 A N -0.070 122.708 122.820 -0.070 0.000 2.380 127 A HA 0.573 4.893 4.320 -0.000 0.000 0.315 127 A C -0.891 176.640 177.584 -0.088 0.000 1.101 127 A CA -0.608 51.412 52.037 -0.030 0.000 0.771 127 A CB 0.848 19.856 19.000 0.015 0.000 1.287 127 A HN 0.185 nan 8.150 nan 0.000 0.436 128 H N 2.104 121.177 119.070 0.006 0.000 2.517 128 H HA 0.157 4.713 4.556 -0.000 0.000 0.317 128 H C 1.104 176.435 175.328 0.006 0.000 1.080 128 H CA -0.360 55.691 56.048 0.005 0.000 1.301 128 H CB 1.709 31.473 29.762 0.005 0.000 1.425 128 H HN 0.720 nan 8.280 nan 0.000 0.471 129 L N 3.511 124.784 121.223 0.085 0.000 2.113 129 L HA -0.359 3.981 4.340 -0.000 0.000 0.237 129 L C 1.731 178.641 176.870 0.066 0.000 1.113 129 L CA 2.441 57.317 54.840 0.060 0.000 0.837 129 L CB -0.685 41.404 42.059 0.049 0.000 0.929 129 L HN 0.724 nan 8.230 nan 0.000 0.449 130 D N -1.642 118.805 120.400 0.078 0.000 2.265 130 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 130 D C 2.012 178.341 176.300 0.048 0.000 0.977 130 D CA 1.168 55.199 54.000 0.050 0.000 0.871 130 D CB 0.076 40.895 40.800 0.032 0.000 0.925 130 D HN 0.611 nan 8.370 nan 0.000 0.485 131 E N -0.469 119.774 120.200 0.072 0.000 2.051 131 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 131 E C 2.143 178.770 176.600 0.044 0.000 0.979 131 E CA 0.158 56.593 56.400 0.059 0.000 0.803 131 E CB 0.012 29.761 29.700 0.081 0.000 0.761 131 E HN 0.285 nan 8.360 nan 0.000 0.451 132 L N 0.619 121.869 121.223 0.045 0.000 2.089 132 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 132 L C 2.027 178.914 176.870 0.029 0.000 1.079 132 L CA 1.468 56.328 54.840 0.033 0.000 0.758 132 L CB -0.251 41.825 42.059 0.029 0.000 0.891 132 L HN 0.247 nan 8.230 nan 0.000 0.433 133 L N -3.579 117.661 121.223 0.028 0.000 2.590 133 L HA 0.105 4.445 4.340 -0.000 0.000 0.227 133 L C 1.775 178.657 176.870 0.021 0.000 1.099 133 L CA 0.051 54.905 54.840 0.023 0.000 0.872 133 L CB 0.236 42.308 42.059 0.021 0.000 1.088 133 L HN -0.064 nan 8.230 nan 0.000 0.479 134 S N -1.222 114.491 115.700 0.022 0.000 2.648 134 S HA 0.174 4.644 4.470 -0.000 0.000 0.270 134 S C 0.522 175.132 174.600 0.016 0.000 1.082 134 S CA -0.199 58.012 58.200 0.017 0.000 1.116 134 S CB 0.793 64.002 63.200 0.015 0.000 1.040 134 S HN 0.313 nan 8.310 nan 0.000 0.572 135 E N 0.931 121.143 120.200 0.021 0.000 4.052 135 E HA 0.307 4.657 4.350 -0.000 0.000 0.219 135 E C 0.741 177.355 176.600 0.023 0.000 1.166 135 E CA -0.149 56.262 56.400 0.020 0.000 1.338 135 E CB 0.677 30.389 29.700 0.020 0.000 1.212 135 E HN 0.055 nan 8.360 nan 0.000 0.432 136 R N 0.709 121.223 120.500 0.023 0.000 2.075 136 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 136 R C 1.625 177.940 176.300 0.026 0.000 1.126 136 R CA 1.125 57.240 56.100 0.026 0.000 0.963 136 R CB 0.073 30.389 30.300 0.026 0.000 0.858 136 R HN 0.368 nan 8.270 nan 0.000 0.435 137 D N 0.902 121.315 120.400 0.022 0.000 2.126 137 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 137 D C 1.542 177.855 176.300 0.022 0.000 1.001 137 D CA 1.683 55.695 54.000 0.020 0.000 0.841 137 D CB 0.260 41.068 40.800 0.014 0.000 0.949 137 D HN 0.001 nan 8.370 nan 0.000 0.446 138 K N 0.316 120.728 120.400 0.021 0.000 2.009 138 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 138 K C 2.306 178.920 176.600 0.024 0.000 1.049 138 K CA 0.704 57.003 56.287 0.021 0.000 0.929 138 K CB -0.783 31.730 32.500 0.021 0.000 0.714 138 K HN 0.219 nan 8.250 nan 0.000 0.440 139 L N 0.966 122.205 121.223 0.027 0.000 2.042 139 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 139 L C 2.025 178.914 176.870 0.031 0.000 1.076 139 L CA 1.124 55.982 54.840 0.029 0.000 0.749 139 L CB -0.672 41.404 42.059 0.029 0.000 0.893 139 L HN 0.214 nan 8.230 nan 0.000 0.432 140 N N 0.099 118.820 118.700 0.035 0.000 2.007 140 N HA -0.226 4.514 4.740 -0.000 0.000 0.197 140 N C 1.911 177.446 175.510 0.041 0.000 1.050 140 N CA 1.755 54.831 53.050 0.043 0.000 0.856 140 N CB -0.348 38.166 38.487 0.043 0.000 1.050 140 N HN 0.222 nan 8.380 nan 0.000 0.423 141 M N 1.052 120.671 119.600 0.033 0.000 2.073 141 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 141 M C 2.190 178.507 176.300 0.027 0.000 1.070 141 M CA 1.567 56.884 55.300 0.029 0.000 1.103 141 M CB -0.333 32.280 32.600 0.021 0.000 1.321 141 M HN 0.202 nan 8.290 nan 0.000 0.405 142 Q N -0.079 119.735 119.800 0.024 0.000 2.103 142 Q HA -0.285 4.055 4.340 -0.000 0.000 0.213 142 Q C 1.968 177.981 176.000 0.022 0.000 1.008 142 Q CA 2.178 57.993 55.803 0.020 0.000 0.879 142 Q CB -0.457 28.293 28.738 0.020 0.000 0.946 142 Q HN 0.526 nan 8.270 nan 0.000 0.413 143 L N 0.073 121.313 121.223 0.028 0.000 2.093 143 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 143 L C 2.735 179.627 176.870 0.037 0.000 1.085 143 L CA 0.926 55.785 54.840 0.031 0.000 0.755 143 L CB -0.525 41.557 42.059 0.039 0.000 0.904 143 L HN 0.329 nan 8.230 nan 0.000 0.435 144 Q N 0.846 120.673 119.800 0.046 0.000 1.985 144 Q HA -0.282 4.057 4.340 -0.000 0.000 0.207 144 Q C 2.289 178.312 176.000 0.037 0.000 0.996 144 Q CA 1.823 57.659 55.803 0.054 0.000 0.851 144 Q CB -0.367 28.404 28.738 0.056 0.000 0.921 144 Q HN 0.328 nan 8.270 nan 0.000 0.418 145 R N -0.162 120.354 120.500 0.025 0.000 2.136 145 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 145 R C 2.532 178.833 176.300 0.002 0.000 1.131 145 R CA 2.257 58.365 56.100 0.012 0.000 0.937 145 R CB -0.657 29.649 30.300 0.010 0.000 0.863 145 R HN 0.406 nan 8.270 nan 0.000 0.435 146 I N 0.187 120.759 120.570 0.002 0.000 2.286 146 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 146 I C 2.307 178.413 176.117 -0.018 0.000 1.115 146 I CA 1.212 62.507 61.300 -0.009 0.000 1.392 146 I CB -0.125 37.873 38.000 -0.003 0.000 1.065 146 I HN 0.228 nan 8.210 nan 0.000 0.418 147 I N -0.052 120.517 120.570 -0.001 0.000 2.400 147 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 147 I C 2.237 178.348 176.117 -0.010 0.000 1.109 147 I CA 0.953 62.253 61.300 0.000 0.000 1.425 147 I CB -0.345 37.671 38.000 0.026 0.000 1.094 147 I HN 0.215 nan 8.210 nan 0.000 0.425 148 D N 1.214 121.619 120.400 0.007 0.000 2.104 148 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 148 D C 1.874 178.153 176.300 -0.035 0.000 0.994 148 D CA 1.660 55.667 54.000 0.012 0.000 0.830 148 D CB 0.049 40.866 40.800 0.029 0.000 0.959 148 D HN 0.297 nan 8.370 nan 0.000 0.452 149 E N 0.554 120.724 120.200 -0.050 0.000 2.028 149 E HA -0.256 4.094 4.350 -0.000 0.000 0.217 149 E C 1.999 178.503 176.600 -0.161 0.000 1.039 149 E CA 2.429 58.777 56.400 -0.085 0.000 0.882 149 E CB -0.935 28.726 29.700 -0.065 0.000 0.794 149 E HN 0.192 nan 8.360 nan 0.000 0.488 150 A N -0.773 121.943 122.820 -0.174 0.000 2.001 150 A HA -0.339 3.981 4.320 -0.000 0.000 0.224 150 A C 2.419 179.642 177.584 -0.602 0.000 1.203 150 A CA 2.910 54.763 52.037 -0.308 0.000 0.667 150 A CB -1.481 17.393 19.000 -0.210 0.000 0.823 150 A HN 0.531 nan 8.150 nan 0.000 0.473 151 T N -0.575 113.738 114.554 -0.401 0.000 3.067 151 T HA -0.007 4.343 4.350 -0.000 0.000 0.261 151 T C 1.118 175.659 174.700 -0.266 0.000 1.110 151 T CA 0.952 62.853 62.100 -0.331 0.000 1.113 151 T CB -0.213 68.644 68.868 -0.018 0.000 0.917 151 T HN 0.533 nan 8.240 nan 0.000 0.499 152 D N 1.753 122.003 120.400 -0.251 0.000 2.149 152 D HA -0.019 4.621 4.640 -0.000 0.000 0.201 152 D C -0.730 175.472 176.300 -0.164 0.000 0.972 152 D CA 0.590 54.508 54.000 -0.138 0.000 0.835 152 D CB -1.680 39.062 40.800 -0.096 0.000 0.966 152 D HN 0.272 nan 8.370 nan 0.000 0.476 153 P HA -0.165 nan 4.420 nan 0.000 0.219 153 P C 0.682 177.962 177.300 -0.034 0.000 1.147 153 P CA 1.079 64.019 63.100 -0.267 0.000 0.821 153 P CB -0.083 31.296 31.700 -0.534 0.000 0.771 154 W N -2.854 118.448 121.300 0.004 0.000 2.998 154 W HA 0.508 5.168 4.660 -0.000 0.000 0.336 154 W C 1.168 177.673 176.519 -0.023 0.000 1.112 154 W CA 0.514 57.860 57.345 0.002 0.000 1.682 154 W CB -0.844 28.634 29.460 0.030 0.000 1.065 154 W HN 0.085 nan 8.180 nan 0.000 0.570 155 G N 1.367 110.258 108.800 0.152 0.000 2.131 155 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 155 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 155 G C -0.497 174.459 174.900 0.092 0.000 0.990 155 G CA -0.455 44.693 45.100 0.080 0.000 0.671 155 G HN 0.070 nan 8.290 nan 0.000 0.521 156 I N 0.642 121.294 120.570 0.137 0.000 2.362 156 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 156 I C 0.350 176.559 176.117 0.153 0.000 0.994 156 I CA -0.765 60.646 61.300 0.185 0.000 1.158 156 I CB 1.834 39.987 38.000 0.255 0.000 1.315 156 I HN 0.083 nan 8.210 nan 0.000 0.451 157 K N 5.810 126.311 120.400 0.167 0.000 2.284 157 K HA 0.437 4.757 4.320 -0.000 0.000 0.287 157 K C -1.056 175.670 176.600 0.210 0.000 1.081 157 K CA -0.390 55.984 56.287 0.145 0.000 0.910 157 K CB 0.692 33.256 32.500 0.107 0.000 1.088 157 K HN 0.385 nan 8.250 nan 0.000 0.478 158 V N 5.362 125.381 119.914 0.175 0.000 2.368 158 V HA 0.028 4.148 4.120 -0.000 0.000 0.266 158 V C 0.882 177.074 176.094 0.164 0.000 1.045 158 V CA -0.153 62.271 62.300 0.206 0.000 0.899 158 V CB 1.018 32.928 31.823 0.146 0.000 1.006 158 V HN 0.962 nan 8.190 nan 0.000 0.470 159 T N 3.222 117.888 114.554 0.187 0.000 2.894 159 T HA 0.261 4.611 4.350 -0.000 0.000 0.258 159 T C 0.655 175.427 174.700 0.120 0.000 1.043 159 T CA 1.113 63.290 62.100 0.130 0.000 1.141 159 T CB 0.264 69.198 68.868 0.109 0.000 0.873 159 T HN 0.777 nan 8.240 nan 0.000 0.449 160 A N 0.198 123.133 122.820 0.192 0.000 2.556 160 A HA 0.728 5.048 4.320 -0.000 0.000 0.294 160 A C -1.626 176.123 177.584 0.274 0.000 1.091 160 A CA -0.595 51.548 52.037 0.177 0.000 0.704 160 A CB 1.742 20.791 19.000 0.081 0.000 1.300 160 A HN 0.077 nan 8.150 nan 0.000 0.406 161 V N 1.345 121.378 119.914 0.198 0.000 2.525 161 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 161 V C -0.773 175.419 176.094 0.164 0.000 1.034 161 V CA -0.339 62.072 62.300 0.184 0.000 0.863 161 V CB 1.658 33.548 31.823 0.111 0.000 0.999 161 V HN 0.945 nan 8.190 nan 0.000 0.423 162 E N 4.598 124.914 120.200 0.194 0.000 2.210 162 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 162 E C -1.030 175.633 176.600 0.105 0.000 0.883 162 E CA -0.756 55.732 56.400 0.148 0.000 0.761 162 E CB 2.878 32.688 29.700 0.183 0.000 1.156 162 E HN 0.542 nan 8.360 nan 0.000 0.412 163 I N 3.381 123.994 120.570 0.072 0.000 2.533 163 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 163 I C 1.279 177.428 176.117 0.054 0.000 1.109 163 I CA 0.505 61.837 61.300 0.053 0.000 1.412 163 I CB 0.429 38.454 38.000 0.040 0.000 1.396 163 I HN 0.530 nan 8.210 nan 0.000 0.543 164 K N 4.342 124.770 120.400 0.046 0.000 2.564 164 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 164 K C -0.019 176.599 176.600 0.031 0.000 1.073 164 K CA -0.108 56.205 56.287 0.043 0.000 1.137 164 K CB 0.303 32.826 32.500 0.038 0.000 1.490 164 K HN 0.537 nan 8.250 nan 0.000 0.466 165 D N 1.326 121.741 120.400 0.024 0.000 2.210 165 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 165 D C -1.074 175.236 176.300 0.016 0.000 1.078 165 D CA -0.161 53.851 54.000 0.019 0.000 0.875 165 D CB 2.119 42.928 40.800 0.015 0.000 1.175 165 D HN -0.060 nan 8.370 nan 0.000 0.440 166 V N 2.776 122.699 119.914 0.016 0.000 2.376 166 V HA 0.181 4.301 4.120 -0.000 0.000 0.287 166 V C 0.050 176.151 176.094 0.011 0.000 1.015 166 V CA -0.796 61.512 62.300 0.014 0.000 0.834 166 V CB 1.573 33.405 31.823 0.016 0.000 1.001 166 V HN 0.355 nan 8.190 nan 0.000 0.428 167 E N 5.460 125.666 120.200 0.009 0.000 2.174 167 E HA 0.623 4.973 4.350 -0.000 0.000 0.282 167 E C -1.045 175.559 176.600 0.007 0.000 0.992 167 E CA -0.491 55.913 56.400 0.008 0.000 0.803 167 E CB 2.034 31.738 29.700 0.006 0.000 1.090 167 E HN 0.508 nan 8.360 nan 0.000 0.396 168 L N 3.016 124.244 121.223 0.007 0.000 2.332 168 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 168 L C -2.156 174.717 176.870 0.006 0.000 1.016 168 L CA -2.493 52.351 54.840 0.007 0.000 0.809 168 L CB 0.351 42.415 42.059 0.009 0.000 1.280 168 L HN 0.280 nan 8.230 nan 0.000 0.447 169 P HA 0.056 nan 4.420 nan 0.000 0.266 169 P C -0.677 176.625 177.300 0.004 0.000 1.195 169 P CA -0.265 62.838 63.100 0.004 0.000 0.768 169 P CB 0.493 32.195 31.700 0.004 0.000 0.838 170 A N 3.131 125.953 122.820 0.004 0.000 2.550 170 A HA 0.352 4.672 4.320 -0.000 0.000 0.263 170 A C 1.561 179.148 177.584 0.004 0.000 1.065 170 A CA 0.949 52.988 52.037 0.004 0.000 0.786 170 A CB -1.548 17.454 19.000 0.003 0.000 0.985 170 A HN 0.906 nan 8.150 nan 0.000 0.518 171 G N 1.936 110.738 108.800 0.005 0.000 2.238 171 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 171 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 171 G C 1.003 175.907 174.900 0.005 0.000 0.996 171 G CA 0.718 45.821 45.100 0.005 0.000 0.632 171 G HN 1.069 nan 8.290 nan 0.000 0.503 172 M N 0.425 120.028 119.600 0.006 0.000 2.156 172 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 172 M C 2.362 178.667 176.300 0.008 0.000 1.067 172 M CA 2.467 57.771 55.300 0.007 0.000 1.131 172 M CB -0.133 32.472 32.600 0.008 0.000 1.368 172 M HN 0.403 nan 8.290 nan 0.000 0.416 173 Q N 0.369 120.173 119.800 0.008 0.000 2.123 173 Q HA -0.234 4.106 4.340 -0.000 0.000 0.199 173 Q C 1.934 177.938 176.000 0.007 0.000 0.966 173 Q CA 1.688 57.496 55.803 0.008 0.000 0.845 173 Q CB -0.008 28.735 28.738 0.008 0.000 0.907 173 Q HN 0.439 nan 8.270 nan 0.000 0.439 174 K N 0.157 120.560 120.400 0.006 0.000 2.113 174 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 174 K C 1.719 178.322 176.600 0.005 0.000 1.047 174 K CA 1.482 57.772 56.287 0.005 0.000 0.928 174 K CB -0.291 32.212 32.500 0.005 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.446 175 A N 0.416 123.240 122.820 0.006 0.000 1.840 175 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 175 A C 2.138 179.725 177.584 0.006 0.000 1.198 175 A CA 1.720 53.760 52.037 0.006 0.000 0.608 175 A CB -0.553 18.451 19.000 0.006 0.000 0.839 175 A HN 0.317 nan 8.150 nan 0.000 0.443 176 M N -0.026 119.579 119.600 0.007 0.000 2.089 176 M HA -0.270 4.210 4.480 -0.000 0.000 0.257 176 M C 2.475 178.779 176.300 0.007 0.000 1.071 176 M CA 1.804 57.108 55.300 0.008 0.000 1.096 176 M CB -0.644 31.962 32.600 0.010 0.000 1.330 176 M HN 0.490 nan 8.290 nan 0.000 0.403 177 A N 0.401 123.225 122.820 0.006 0.000 1.883 177 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 177 A C 2.231 179.818 177.584 0.005 0.000 1.186 177 A CA 1.544 53.584 52.037 0.006 0.000 0.624 177 A CB -0.558 18.445 19.000 0.006 0.000 0.822 177 A HN 0.360 nan 8.150 nan 0.000 0.444 178 R N -0.496 120.007 120.500 0.004 0.000 2.082 178 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 178 R C 2.469 178.771 176.300 0.004 0.000 1.136 178 R CA 1.869 57.972 56.100 0.004 0.000 0.935 178 R CB -0.987 29.316 30.300 0.004 0.000 0.842 178 R HN 0.870 nan 8.270 nan 0.000 0.430 179 Q N 0.230 120.032 119.800 0.004 0.000 2.119 179 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 179 Q C 1.760 177.762 176.000 0.003 0.000 0.972 179 Q CA 1.592 57.397 55.803 0.004 0.000 0.847 179 Q CB -0.028 28.713 28.738 0.004 0.000 0.903 179 Q HN 0.318 nan 8.270 nan 0.000 0.433 180 A N 0.585 123.407 122.820 0.004 0.000 2.121 180 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 180 A C 1.778 179.364 177.584 0.003 0.000 1.154 180 A CA 1.288 53.327 52.037 0.003 0.000 0.679 180 A CB -0.346 18.656 19.000 0.004 0.000 0.795 180 A HN 0.592 nan 8.150 nan 0.000 0.458 181 E N -0.348 119.853 120.200 0.003 0.000 2.190 181 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 181 E C 2.128 178.729 176.600 0.002 0.000 0.978 181 E CA 0.601 57.003 56.400 0.002 0.000 0.839 181 E CB -0.115 29.587 29.700 0.003 0.000 0.787 181 E HN 0.511 nan 8.360 nan 0.000 0.473 182 A N 1.710 124.531 122.820 0.002 0.000 1.859 182 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 182 A C 1.890 179.475 177.584 0.001 0.000 1.198 182 A CA 1.950 53.988 52.037 0.002 0.000 0.629 182 A CB -0.735 18.266 19.000 0.002 0.000 0.830 182 A HN 0.305 nan 8.150 nan 0.000 0.446 183 E N -0.730 119.471 120.200 0.001 0.000 2.273 183 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 183 E C 2.193 178.793 176.600 0.001 0.000 1.002 183 E CA 1.254 57.655 56.400 0.001 0.000 0.828 183 E CB -0.136 29.564 29.700 0.001 0.000 0.747 183 E HN 0.584 nan 8.360 nan 0.000 0.491 184 R N 0.227 120.727 120.500 0.001 0.000 2.127 184 R HA -0.022 4.318 4.340 -0.000 0.000 0.217 184 R C 1.815 178.116 176.300 0.001 0.000 1.074 184 R CA 0.778 56.879 56.100 0.001 0.000 0.991 184 R CB 0.055 30.355 30.300 0.001 0.000 0.895 184 R HN 0.174 nan 8.270 nan 0.000 0.450 185 E N 0.250 120.450 120.200 0.001 0.000 2.274 185 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 185 E C 1.861 178.462 176.600 0.001 0.000 0.996 185 E CA 0.426 56.827 56.400 0.001 0.000 0.840 185 E CB 0.158 29.859 29.700 0.001 0.000 0.772 185 E HN 0.169 nan 8.360 nan 0.000 0.491 186 R N 1.075 121.576 120.500 0.001 0.000 2.072 186 R HA 0.021 4.361 4.340 -0.000 0.000 0.221 186 R C 2.070 178.370 176.300 0.000 0.000 1.166 186 R CA 1.049 57.149 56.100 0.000 0.000 0.917 186 R CB -0.081 30.219 30.300 0.000 0.000 0.815 186 R HN 0.013 nan 8.270 nan 0.000 0.444 187 R N 0.170 120.670 120.500 -0.000 0.000 2.316 187 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 187 R C 1.844 178.143 176.300 -0.000 0.000 1.137 187 R CA 1.011 57.111 56.100 -0.000 0.000 1.012 187 R CB -0.176 30.124 30.300 -0.001 0.000 0.859 187 R HN 0.301 nan 8.270 nan 0.000 0.474 188 A N 1.457 124.277 122.820 -0.000 0.000 2.030 188 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 188 A C 2.077 179.662 177.584 0.000 0.000 1.164 188 A CA 0.416 52.453 52.037 0.000 0.000 0.697 188 A CB -0.083 18.917 19.000 0.000 0.000 0.827 188 A HN 0.314 nan 8.150 nan 0.000 0.457 189 R N -0.418 120.082 120.500 0.000 0.000 2.156 189 R HA 0.257 4.597 4.340 -0.000 0.000 0.207 189 R C 1.211 177.511 176.300 -0.000 0.000 1.040 189 R CA 0.863 56.963 56.100 0.000 0.000 1.013 189 R CB -0.441 29.859 30.300 0.000 0.000 0.931 189 R HN 0.342 nan 8.270 nan 0.000 0.465 190 I N 2.060 122.630 120.570 -0.000 0.000 3.369 190 I HA -0.066 4.104 4.170 -0.000 0.000 0.288 190 I C 0.398 176.515 176.117 -0.000 0.000 1.321 190 I CA 0.911 62.211 61.300 -0.000 0.000 1.358 190 I CB 0.241 38.241 38.000 -0.000 0.000 1.038 190 I HN 0.262 nan 8.210 nan 0.000 0.516 191 T N -0.696 113.858 114.554 -0.000 0.000 3.058 191 T HA 0.199 4.549 4.350 -0.000 0.000 0.278 191 T C 1.006 175.706 174.700 -0.000 0.000 0.974 191 T CA -0.086 62.013 62.100 -0.000 0.000 0.893 191 T CB 0.657 69.525 68.868 -0.000 0.000 1.138 191 T HN 0.087 nan 8.240 nan 0.000 0.529 192 L N 0.471 121.694 121.223 -0.000 0.000 2.781 192 L HA 0.581 4.921 4.340 -0.000 0.000 0.245 192 L C 1.963 178.833 176.870 -0.000 0.000 1.118 192 L CA 0.330 55.169 54.840 -0.000 0.000 0.918 192 L CB 0.224 42.283 42.059 0.000 0.000 1.246 192 L HN 0.213 nan 8.230 nan 0.000 0.526 193 A N -1.179 121.641 122.820 -0.000 0.000 2.220 193 A HA 0.057 4.377 4.320 -0.000 0.000 0.211 193 A C 1.943 179.527 177.584 -0.000 0.000 1.176 193 A CA 0.742 52.779 52.037 -0.000 0.000 0.834 193 A CB 0.013 19.012 19.000 -0.000 0.000 0.868 193 A HN 0.368 nan 8.150 nan 0.000 0.488 194 E N 0.338 120.538 120.200 -0.000 0.000 2.102 194 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 194 E C 1.917 178.517 176.600 -0.000 0.000 0.971 194 E CA 1.186 57.586 56.400 -0.000 0.000 0.821 194 E CB -0.302 29.398 29.700 -0.000 0.000 0.777 194 E HN 0.339 nan 8.360 nan 0.000 0.460 195 A N 1.423 124.243 122.820 -0.000 0.000 1.824 195 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 195 A C 1.552 179.136 177.584 -0.000 0.000 1.209 195 A CA 1.449 53.486 52.037 -0.000 0.000 0.614 195 A CB -0.816 18.184 19.000 -0.000 0.000 0.852 195 A HN 0.437 nan 8.150 nan 0.000 0.447 196 E N 0.000 120.200 120.200 -0.000 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 196 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 196 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440