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 2ql7_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.393 174.700 -0.512 0.000 1.109 57 T CA 0.000 61.870 62.100 -0.384 0.000 1.349 57 T CB 0.000 68.515 68.868 -0.588 0.000 0.612 58 Y N 1.873 122.146 120.300 -0.046 0.000 2.584 58 Y HA 0.583 5.134 4.550 0.001 0.000 0.254 58 Y C 0.686 176.529 175.900 -0.095 0.000 1.177 58 Y CA -0.682 57.376 58.100 -0.070 0.000 1.216 58 Y CB 0.520 38.952 38.460 -0.046 0.000 1.172 58 Y HN 0.169 nan 8.280 nan 0.000 0.529 59 Q N -0.921 118.884 119.800 0.009 0.000 2.413 59 Q HA 0.358 4.699 4.340 0.002 0.000 0.276 59 Q C -1.436 174.559 176.000 -0.009 0.000 1.099 59 Q CA -1.188 54.618 55.803 0.005 0.000 0.814 59 Q CB 2.125 30.904 28.738 0.069 0.000 1.379 59 Q HN 0.124 nan 8.270 nan 0.000 0.436 60 Y N 1.229 121.575 120.300 0.077 0.000 2.425 60 Y HA 0.007 4.557 4.550 0.001 0.000 0.331 60 Y C 0.616 176.581 175.900 0.107 0.000 1.157 60 Y CA 0.014 58.167 58.100 0.088 0.000 1.372 60 Y CB 0.341 38.849 38.460 0.082 0.000 1.253 60 Y HN 0.552 nan 8.280 nan 0.000 0.536 61 N N 3.271 122.163 118.700 0.321 0.000 2.452 61 N HA 0.019 4.760 4.740 0.002 0.000 0.266 61 N C 0.016 175.760 175.510 0.391 0.000 1.175 61 N CA 0.190 53.404 53.050 0.273 0.000 0.945 61 N CB 0.398 39.029 38.487 0.241 0.000 1.063 61 N HN 0.512 nan 8.380 nan 0.000 0.472 62 M N 1.605 121.364 119.600 0.264 0.000 2.404 62 M HA 0.109 4.590 4.480 0.002 0.000 0.271 62 M C 0.207 176.667 176.300 0.266 0.000 1.128 62 M CA -0.069 55.402 55.300 0.284 0.000 0.982 62 M CB -1.226 31.456 32.600 0.138 0.000 1.445 62 M HN 0.499 nan 8.290 nan 0.000 0.495 63 N N 1.315 120.073 118.700 0.095 0.000 2.895 63 N HA 0.236 4.977 4.740 0.002 0.000 0.277 63 N C -1.521 173.773 175.510 -0.361 0.000 1.185 63 N CA 0.251 53.240 53.050 -0.101 0.000 1.106 63 N CB -0.159 38.230 38.487 -0.164 0.000 1.422 63 N HN -0.052 nan 8.380 nan 0.000 0.521 64 F N -0.790 119.162 119.950 0.004 0.000 2.640 64 F HA 0.348 4.875 4.527 0.001 0.000 0.324 64 F C 1.491 177.291 175.800 -0.001 0.000 1.077 64 F CA -0.891 57.114 58.000 0.010 0.000 0.965 64 F CB 1.412 40.424 39.000 0.020 0.000 1.351 64 F HN 0.159 nan 8.300 nan 0.000 0.487 65 E N 0.178 120.501 120.200 0.204 0.000 2.204 65 E HA -0.046 4.305 4.350 0.002 0.000 0.194 65 E C -0.317 176.336 176.600 0.089 0.000 0.989 65 E CA 1.040 57.505 56.400 0.107 0.000 0.824 65 E CB 0.217 29.970 29.700 0.088 0.000 0.756 65 E HN 0.335 nan 8.360 nan 0.000 0.477 66 K N 0.115 120.583 120.400 0.113 0.000 2.385 66 K HA 0.193 4.514 4.320 0.002 0.000 0.248 66 K C 0.114 176.717 176.600 0.005 0.000 0.955 66 K CA -0.524 55.792 56.287 0.049 0.000 0.816 66 K CB 2.225 34.761 32.500 0.060 0.000 1.250 66 K HN -0.134 nan 8.250 nan 0.000 0.434 67 L N 0.958 122.121 121.223 -0.100 0.000 2.072 67 L HA 0.164 4.505 4.340 0.002 0.000 0.205 67 L C 0.553 177.308 176.870 -0.192 0.000 1.079 67 L CA 2.046 56.733 54.840 -0.254 0.000 0.752 67 L CB -0.078 41.644 42.059 -0.562 0.000 0.906 67 L HN 0.937 nan 8.230 nan 0.000 0.436 68 G N -1.191 107.583 108.800 -0.043 0.000 2.368 68 G HA2 0.080 4.041 3.960 0.002 0.000 0.302 68 G HA3 0.080 4.041 3.960 0.002 0.000 0.302 68 G C -1.570 173.553 174.900 0.373 0.000 1.329 68 G CA -0.416 44.808 45.100 0.206 0.000 0.935 68 G HN 0.215 nan 8.290 nan 0.000 0.590 69 K N -1.315 119.332 120.400 0.411 0.000 2.118 69 K HA 0.654 4.974 4.320 0.002 0.000 0.267 69 K C -0.731 175.906 176.600 0.063 0.000 0.991 69 K CA -0.520 55.965 56.287 0.329 0.000 0.916 69 K CB 1.458 34.241 32.500 0.472 0.000 1.041 69 K HN 0.898 nan 8.250 nan 0.000 0.455 70 C N 6.104 125.366 119.300 -0.063 0.000 2.446 70 C HA 0.547 5.008 4.460 0.002 0.000 0.329 70 C C -0.904 173.944 174.990 -0.236 0.000 1.166 70 C CA -0.778 57.993 59.018 -0.412 0.000 1.341 70 C CB -0.369 27.064 27.740 -0.512 0.000 1.970 70 C HN 0.820 nan 8.230 nan 0.000 0.452 71 I N 6.923 127.322 120.570 -0.285 0.000 2.354 71 I HA 0.446 4.617 4.170 0.002 0.000 0.292 71 I C -0.282 175.784 176.117 -0.085 0.000 0.989 71 I CA -0.280 61.018 61.300 -0.003 0.000 1.188 71 I CB 1.298 39.387 38.000 0.149 0.000 1.342 71 I HN 0.536 nan 8.210 nan 0.000 0.457 72 I N 7.503 128.075 120.570 0.004 0.000 2.389 72 I HA 0.389 4.560 4.170 0.002 0.000 0.288 72 I C -0.347 175.824 176.117 0.090 0.000 0.999 72 I CA -0.474 60.798 61.300 -0.046 0.000 1.129 72 I CB 1.761 39.703 38.000 -0.096 0.000 1.288 72 I HN 0.397 nan 8.210 nan 0.000 0.444 73 I N 5.976 126.593 120.570 0.078 0.000 2.307 73 I HA 0.186 4.357 4.170 0.002 0.000 0.289 73 I C -0.122 176.030 176.117 0.058 0.000 1.021 73 I CA -0.262 61.107 61.300 0.115 0.000 1.224 73 I CB 0.921 38.989 38.000 0.112 0.000 1.376 73 I HN 0.494 nan 8.210 nan 0.000 0.470 74 N N 6.090 124.814 118.700 0.041 0.000 2.609 74 N HA 0.216 4.957 4.740 0.002 0.000 0.234 74 N C -0.975 174.523 175.510 -0.021 0.000 1.001 74 N CA -0.400 52.652 53.050 0.004 0.000 0.926 74 N CB 0.382 38.858 38.487 -0.019 0.000 1.130 74 N HN 0.339 nan 8.380 nan 0.000 0.510 75 N N 2.525 121.216 118.700 -0.015 0.000 2.462 75 N HA 0.119 4.860 4.740 0.002 0.000 0.242 75 N C 0.536 175.971 175.510 -0.124 0.000 1.010 75 N CA -0.103 52.871 53.050 -0.126 0.000 0.939 75 N CB 1.755 40.212 38.487 -0.051 0.000 1.127 75 N HN 0.593 nan 8.380 nan 0.000 0.509 76 K N 1.708 121.979 120.400 -0.215 0.000 2.306 76 K HA 0.198 4.519 4.320 0.002 0.000 0.200 76 K C -0.352 176.219 176.600 -0.048 0.000 1.083 76 K CA 0.328 56.580 56.287 -0.059 0.000 0.959 76 K CB 0.452 32.926 32.500 -0.043 0.000 0.994 76 K HN 0.351 nan 8.250 nan 0.000 0.492 77 N N 0.651 119.184 118.700 -0.277 0.000 2.399 77 N HA 0.255 4.996 4.740 0.002 0.000 0.295 77 N C -1.262 174.001 175.510 -0.413 0.000 1.048 77 N CA -0.209 52.755 53.050 -0.144 0.000 0.886 77 N CB 1.256 39.697 38.487 -0.077 0.000 1.185 77 N HN -0.074 nan 8.380 nan 0.000 0.487 78 F N -0.304 119.677 119.950 0.052 0.000 2.561 78 F HA 0.276 4.804 4.527 0.001 0.000 0.321 78 F C 0.516 176.345 175.800 0.049 0.000 1.065 78 F CA -1.055 56.984 58.000 0.066 0.000 0.934 78 F CB 1.022 40.071 39.000 0.082 0.000 1.215 78 F HN 0.158 nan 8.300 nan 0.000 0.471 79 D N 2.010 122.540 120.400 0.216 0.000 2.417 79 D HA 0.050 4.691 4.640 0.002 0.000 0.250 79 D C 1.003 177.381 176.300 0.130 0.000 1.166 79 D CA 0.050 54.131 54.000 0.136 0.000 0.881 79 D CB 1.114 41.981 40.800 0.111 0.000 1.164 79 D HN 0.423 nan 8.370 nan 0.000 0.467 80 K N 1.387 121.841 120.400 0.089 0.000 2.189 80 K HA -0.202 4.119 4.320 0.002 0.000 0.207 80 K C 1.640 178.273 176.600 0.055 0.000 1.046 80 K CA 0.629 56.954 56.287 0.063 0.000 0.928 80 K CB -0.908 31.618 32.500 0.044 0.000 0.720 80 K HN 0.298 nan 8.250 nan 0.000 0.458 81 V N 1.948 121.900 119.914 0.065 0.000 2.594 81 V HA -0.234 3.887 4.120 0.002 0.000 0.253 81 V C 2.076 178.214 176.094 0.073 0.000 1.069 81 V CA 2.512 64.848 62.300 0.059 0.000 1.082 81 V CB -0.814 31.044 31.823 0.059 0.000 0.680 81 V HN 0.759 nan 8.190 nan 0.000 0.469 82 T N -2.836 111.782 114.554 0.106 0.000 3.023 82 T HA 0.142 4.493 4.350 0.002 0.000 0.266 82 T C 1.740 176.461 174.700 0.036 0.000 1.093 82 T CA 1.109 63.294 62.100 0.142 0.000 1.129 82 T CB -0.091 68.926 68.868 0.249 0.000 0.899 82 T HN 1.409 nan 8.240 nan 0.000 0.491 83 G N 1.422 110.219 108.800 -0.005 0.000 2.168 83 G HA2 -0.220 3.741 3.960 0.002 0.000 0.263 83 G HA3 -0.220 3.741 3.960 0.002 0.000 0.263 83 G C 0.056 174.846 174.900 -0.184 0.000 0.977 83 G CA 0.398 45.458 45.100 -0.067 0.000 0.659 83 G HN 0.504 nan 8.290 nan 0.000 0.533 84 M N 0.866 120.296 119.600 -0.282 0.000 2.277 84 M HA 0.575 5.056 4.480 0.002 0.000 0.350 84 M C 1.138 177.282 176.300 -0.260 0.000 1.180 84 M CA -0.654 54.300 55.300 -0.577 0.000 1.103 84 M CB 0.661 32.566 32.600 -1.159 0.000 1.577 84 M HN 0.246 nan 8.290 nan 0.000 0.459 85 G N 1.368 110.051 108.800 -0.194 0.000 2.557 85 G HA2 0.513 4.473 3.960 0.002 0.000 0.292 85 G HA3 0.513 4.473 3.960 0.002 0.000 0.292 85 G C -0.601 174.422 174.900 0.205 0.000 1.237 85 G CA -0.652 44.467 45.100 0.032 0.000 0.978 85 G HN 0.532 nan 8.290 nan 0.000 0.498 86 V N 0.422 120.437 119.914 0.168 0.000 2.572 86 V HA 0.136 4.257 4.120 0.002 0.000 0.291 86 V C 0.784 176.957 176.094 0.132 0.000 1.039 86 V CA 0.089 62.500 62.300 0.185 0.000 1.055 86 V CB 0.915 32.802 31.823 0.106 0.000 0.969 86 V HN 0.616 nan 8.190 nan 0.000 0.482 87 R N 3.786 124.365 120.500 0.131 0.000 4.071 87 R HA 0.216 4.557 4.340 0.002 0.000 0.220 87 R C -0.129 176.184 176.300 0.023 0.000 1.614 87 R CA -0.430 55.686 56.100 0.026 0.000 1.505 87 R CB -0.315 29.965 30.300 -0.033 0.000 1.384 87 R HN 0.659 nan 8.270 nan 0.000 0.758 88 N N 0.669 119.384 118.700 0.025 0.000 2.407 88 N HA -0.031 4.710 4.740 0.002 0.000 0.250 88 N C 1.367 176.880 175.510 0.005 0.000 1.236 88 N CA 1.401 54.460 53.050 0.015 0.000 0.879 88 N CB 1.104 39.600 38.487 0.015 0.000 1.088 88 N HN 0.692 nan 8.380 nan 0.000 0.450 89 G N 0.439 109.240 108.800 0.001 0.000 2.234 89 G HA2 -0.335 3.626 3.960 0.002 0.000 0.235 89 G HA3 -0.335 3.626 3.960 0.002 0.000 0.235 89 G C 1.020 175.917 174.900 -0.005 0.000 0.997 89 G CA 0.649 45.748 45.100 -0.002 0.000 0.623 89 G HN 0.610 nan 8.290 nan 0.000 0.514 90 T N 0.218 114.769 114.554 -0.006 0.000 2.962 90 T HA 0.015 4.366 4.350 0.002 0.000 0.270 90 T C 1.896 176.587 174.700 -0.014 0.000 1.088 90 T CA 2.008 64.102 62.100 -0.009 0.000 1.127 90 T CB -0.319 68.545 68.868 -0.006 0.000 0.883 90 T HN 0.387 nan 8.240 nan 0.000 0.493 91 D N 0.750 121.140 120.400 -0.017 0.000 2.183 91 D HA 0.012 4.653 4.640 0.002 0.000 0.203 91 D C 2.229 178.517 176.300 -0.021 0.000 0.969 91 D CA 0.830 54.814 54.000 -0.026 0.000 0.842 91 D CB -0.023 40.759 40.800 -0.029 0.000 0.957 91 D HN 0.439 nan 8.370 nan 0.000 0.484 92 K N 0.547 120.940 120.400 -0.012 0.000 2.057 92 K HA -0.108 4.213 4.320 0.002 0.000 0.206 92 K C 1.535 178.135 176.600 -0.000 0.000 1.050 92 K CA 0.871 57.155 56.287 -0.006 0.000 0.935 92 K CB 0.091 32.590 32.500 -0.002 0.000 0.715 92 K HN 0.029 nan 8.250 nan 0.000 0.439 93 D N 0.819 121.217 120.400 -0.003 0.000 2.084 93 D HA -0.148 4.493 4.640 0.002 0.000 0.194 93 D C 1.855 178.151 176.300 -0.007 0.000 0.990 93 D CA 1.440 55.438 54.000 -0.004 0.000 0.826 93 D CB -0.301 40.494 40.800 -0.008 0.000 0.971 93 D HN 0.167 nan 8.370 nan 0.000 0.453 94 A N 0.834 123.646 122.820 -0.014 0.000 1.892 94 A HA -0.257 4.064 4.320 0.002 0.000 0.218 94 A C 2.141 179.743 177.584 0.029 0.000 1.188 94 A CA 2.021 54.050 52.037 -0.013 0.000 0.631 94 A CB -0.699 18.283 19.000 -0.030 0.000 0.822 94 A HN 0.286 nan 8.150 nan 0.000 0.447 95 E N -0.524 119.685 120.200 0.015 0.000 2.106 95 E HA -0.079 4.272 4.350 0.002 0.000 0.192 95 E C 2.193 178.854 176.600 0.102 0.000 0.984 95 E CA 0.840 57.264 56.400 0.041 0.000 0.806 95 E CB -0.216 29.479 29.700 -0.009 0.000 0.750 95 E HN 0.561 nan 8.360 nan 0.000 0.458 96 A N 0.933 123.790 122.820 0.061 0.000 1.902 96 A HA -0.152 4.169 4.320 0.002 0.000 0.217 96 A C 2.159 179.793 177.584 0.083 0.000 1.181 96 A CA 1.032 53.106 52.037 0.062 0.000 0.623 96 A CB -0.622 18.399 19.000 0.035 0.000 0.818 96 A HN 0.265 nan 8.150 nan 0.000 0.443 97 L N -2.167 119.095 121.223 0.064 0.000 2.046 97 L HA -0.145 4.196 4.340 0.002 0.000 0.208 97 L C 2.454 179.382 176.870 0.096 0.000 1.077 97 L CA 1.505 56.376 54.840 0.051 0.000 0.747 97 L CB -0.538 41.457 42.059 -0.107 0.000 0.896 97 L HN 0.500 nan 8.230 nan 0.000 0.432 98 F N 1.101 121.033 119.950 -0.030 0.000 2.069 98 F HA -0.281 4.247 4.527 0.002 0.000 0.298 98 F C 2.524 178.347 175.800 0.039 0.000 1.113 98 F CA 1.782 59.772 58.000 -0.017 0.000 1.214 98 F CB -0.121 38.854 39.000 -0.041 0.000 0.978 98 F HN -0.130 nan 8.300 nan 0.000 0.474 99 K N -0.522 119.987 120.400 0.182 0.000 2.057 99 K HA -0.203 4.118 4.320 0.002 0.000 0.207 99 K C 2.259 178.857 176.600 -0.003 0.000 1.049 99 K CA 1.561 57.899 56.287 0.085 0.000 0.931 99 K CB -0.885 31.688 32.500 0.121 0.000 0.714 99 K HN 0.351 nan 8.250 nan 0.000 0.440 100 C N 0.372 119.695 119.300 0.038 0.000 2.418 100 C HA -0.131 4.330 4.460 0.002 0.000 0.280 100 C C 2.446 177.402 174.990 -0.057 0.000 1.223 100 C CA 0.734 59.750 59.018 -0.003 0.000 1.736 100 C CB -0.947 26.813 27.740 0.034 0.000 2.056 100 C HN 0.369 nan 8.230 nan 0.000 0.459 101 F N 0.944 120.807 119.950 -0.145 0.000 2.269 101 F HA -0.091 4.436 4.527 0.001 0.000 0.301 101 F C 2.442 178.230 175.800 -0.020 0.000 1.082 101 F CA 1.585 59.547 58.000 -0.063 0.000 1.360 101 F CB -0.621 38.226 39.000 -0.255 0.000 1.041 101 F HN 0.140 nan 8.300 nan 0.000 0.512 102 R N 0.390 120.850 120.500 -0.066 0.000 2.066 102 R HA -0.098 4.243 4.340 0.002 0.000 0.232 102 R C 2.214 178.462 176.300 -0.087 0.000 1.131 102 R CA 1.850 57.851 56.100 -0.166 0.000 0.955 102 R CB -0.822 29.254 30.300 -0.373 0.000 0.851 102 R HN 0.065 nan 8.270 nan 0.000 0.432 103 S N 0.476 116.128 115.700 -0.079 0.000 2.399 103 S HA -0.080 4.391 4.470 0.002 0.000 0.231 103 S C 1.744 176.288 174.600 -0.094 0.000 1.022 103 S CA 1.193 59.350 58.200 -0.073 0.000 0.983 103 S CB -0.229 62.932 63.200 -0.065 0.000 0.803 103 S HN 0.280 nan 8.310 nan 0.000 0.480 104 L N 0.180 121.336 121.223 -0.112 0.000 2.217 104 L HA 0.074 4.415 4.340 0.002 0.000 0.211 104 L C 1.913 178.649 176.870 -0.224 0.000 1.107 104 L CA 0.922 55.662 54.840 -0.167 0.000 0.783 104 L CB -0.410 41.543 42.059 -0.177 0.000 0.919 104 L HN 0.567 nan 8.230 nan 0.000 0.442 105 G N -1.677 107.017 108.800 -0.177 0.000 2.198 105 G HA2 -0.199 3.762 3.960 0.002 0.000 0.156 105 G HA3 -0.199 3.762 3.960 0.002 0.000 0.156 105 G C 0.005 174.783 174.900 -0.203 0.000 1.012 105 G CA -0.763 44.220 45.100 -0.195 0.000 0.692 105 G HN 0.033 nan 8.290 nan 0.000 0.492 106 F N 2.088 121.996 119.950 -0.071 0.000 2.418 106 F HA 0.417 4.944 4.527 0.001 0.000 0.341 106 F C 0.508 176.266 175.800 -0.070 0.000 1.120 106 F CA -0.349 57.621 58.000 -0.049 0.000 1.232 106 F CB 0.763 39.755 39.000 -0.014 0.000 1.175 106 F HN -0.061 nan 8.300 nan 0.000 0.569 107 D N 2.731 123.247 120.400 0.193 0.000 2.479 107 D HA 0.182 4.823 4.640 0.002 0.000 0.218 107 D C -0.403 175.946 176.300 0.082 0.000 1.131 107 D CA 0.059 54.118 54.000 0.099 0.000 0.916 107 D CB 1.297 42.163 40.800 0.110 0.000 1.022 107 D HN 0.257 nan 8.370 nan 0.000 0.515 108 V N 2.583 122.490 119.914 -0.011 0.000 2.532 108 V HA 0.594 4.715 4.120 0.002 0.000 0.295 108 V C -0.531 175.611 176.094 0.081 0.000 1.041 108 V CA -0.382 61.892 62.300 -0.044 0.000 0.926 108 V CB 1.331 33.023 31.823 -0.219 0.000 0.992 108 V HN 0.321 nan 8.190 nan 0.000 0.457 109 I N 5.523 126.121 120.570 0.047 0.000 2.582 109 I HA 0.509 4.679 4.170 0.002 0.000 0.292 109 I C -0.904 175.064 176.117 -0.249 0.000 1.066 109 I CA -0.949 60.310 61.300 -0.069 0.000 1.053 109 I CB 2.365 40.285 38.000 -0.134 0.000 1.241 109 I HN 0.397 nan 8.210 nan 0.000 0.421 110 V N 5.578 125.283 119.914 -0.348 0.000 2.435 110 V HA 0.404 4.525 4.120 0.002 0.000 0.290 110 V C -1.161 174.613 176.094 -0.533 0.000 1.030 110 V CA -0.664 61.450 62.300 -0.311 0.000 0.881 110 V CB 1.338 33.071 31.823 -0.150 0.000 0.983 110 V HN 0.423 nan 8.190 nan 0.000 0.445 111 Y N 2.984 123.281 120.300 -0.006 0.000 2.328 111 Y HA 0.483 5.034 4.550 0.002 0.000 0.336 111 Y C 0.511 176.395 175.900 -0.027 0.000 0.960 111 Y CA -0.827 57.267 58.100 -0.009 0.000 1.134 111 Y CB 1.303 39.767 38.460 0.008 0.000 1.166 111 Y HN 0.549 nan 8.280 nan 0.000 0.464 112 N N 3.261 122.001 118.700 0.066 0.000 2.487 112 N HA 0.113 4.854 4.740 0.002 0.000 0.292 112 N C -0.929 174.572 175.510 -0.016 0.000 1.108 112 N CA -0.421 52.631 53.050 0.003 0.000 0.956 112 N CB 1.038 39.504 38.487 -0.035 0.000 1.176 112 N HN 0.694 nan 8.380 nan 0.000 0.484 113 D N 0.327 120.680 120.400 -0.079 0.000 2.802 113 D HA -0.161 4.480 4.640 0.002 0.000 0.229 113 D C -0.258 175.991 176.300 -0.085 0.000 1.203 113 D CA 0.705 54.616 54.000 -0.149 0.000 0.712 113 D CB -1.314 39.392 40.800 -0.157 0.000 0.973 113 D HN 0.380 nan 8.370 nan 0.000 0.407 114 C N 1.077 120.352 119.300 -0.041 0.000 2.539 114 C HA 0.465 4.925 4.460 0.002 0.000 0.392 114 C C 1.523 176.513 174.990 0.001 0.000 1.269 114 C CA -0.589 58.428 59.018 -0.002 0.000 2.250 114 C CB 1.027 28.782 27.740 0.025 0.000 2.584 114 C HN 0.573 nan 8.230 nan 0.000 0.589 115 S N 0.973 116.680 115.700 0.012 0.000 2.669 115 S HA 0.191 4.662 4.470 0.002 0.000 0.270 115 S C 0.867 175.490 174.600 0.039 0.000 1.225 115 S CA -0.628 57.590 58.200 0.029 0.000 0.991 115 S CB 0.344 63.556 63.200 0.021 0.000 0.987 115 S HN 0.805 nan 8.310 nan 0.000 0.552 116 C N 0.648 119.977 119.300 0.048 0.000 2.429 116 C HA 0.006 4.467 4.460 0.002 0.000 0.277 116 C C 3.161 178.170 174.990 0.032 0.000 1.262 116 C CA 1.118 60.162 59.018 0.044 0.000 1.733 116 C CB -2.069 25.691 27.740 0.033 0.000 2.010 116 C HN 0.988 nan 8.230 nan 0.000 0.483 117 A N 0.465 123.298 122.820 0.022 0.000 1.930 117 A HA -0.189 4.132 4.320 0.002 0.000 0.217 117 A C 2.072 179.657 177.584 0.002 0.000 1.175 117 A CA 2.161 54.206 52.037 0.013 0.000 0.627 117 A CB -0.457 18.549 19.000 0.009 0.000 0.815 117 A HN 0.510 nan 8.150 nan 0.000 0.443 118 K N -0.026 120.373 120.400 -0.002 0.000 2.026 118 K HA -0.030 4.291 4.320 0.002 0.000 0.208 118 K C 1.938 178.513 176.600 -0.041 0.000 1.048 118 K CA 1.959 58.230 56.287 -0.026 0.000 0.929 118 K CB -0.481 32.007 32.500 -0.019 0.000 0.713 118 K HN 0.508 nan 8.250 nan 0.000 0.439 119 M N 0.177 119.773 119.600 -0.006 0.000 2.080 119 M HA -0.201 4.280 4.480 0.002 0.000 0.260 119 M C 2.212 178.533 176.300 0.035 0.000 1.068 119 M CA 1.557 56.865 55.300 0.014 0.000 1.109 119 M CB -0.375 32.259 32.600 0.057 0.000 1.342 119 M HN 0.148 nan 8.290 nan 0.000 0.405 120 Q N 0.346 120.173 119.800 0.046 0.000 2.050 120 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 120 Q C 1.617 177.607 176.000 -0.016 0.000 0.980 120 Q CA 1.900 57.747 55.803 0.073 0.000 0.840 120 Q CB -0.555 28.233 28.738 0.082 0.000 0.898 120 Q HN 0.532 nan 8.270 nan 0.000 0.424 121 D N -0.233 120.140 120.400 -0.044 0.000 2.117 121 D HA -0.145 4.496 4.640 0.002 0.000 0.197 121 D C 1.851 178.084 176.300 -0.111 0.000 0.987 121 D CA 0.517 54.464 54.000 -0.088 0.000 0.829 121 D CB 0.008 40.768 40.800 -0.066 0.000 0.961 121 D HN 0.023 nan 8.370 nan 0.000 0.460 122 L N 0.366 121.524 121.223 -0.109 0.000 1.971 122 L HA -0.160 4.181 4.340 0.002 0.000 0.215 122 L C 2.336 179.188 176.870 -0.030 0.000 1.072 122 L CA 1.372 56.125 54.840 -0.145 0.000 0.758 122 L CB -0.981 40.923 42.059 -0.258 0.000 0.889 122 L HN 0.257 nan 8.230 nan 0.000 0.433 123 L N -0.653 120.603 121.223 0.056 0.000 2.046 123 L HA -0.243 4.098 4.340 0.002 0.000 0.208 123 L C 2.496 179.323 176.870 -0.073 0.000 1.077 123 L CA 1.611 56.584 54.840 0.221 0.000 0.747 123 L CB -1.181 41.125 42.059 0.411 0.000 0.896 123 L HN 0.418 nan 8.230 nan 0.000 0.432 124 K N 0.028 120.201 120.400 -0.378 0.000 1.991 124 K HA -0.206 4.115 4.320 0.002 0.000 0.212 124 K C 2.157 178.544 176.600 -0.356 0.000 1.049 124 K CA 1.370 57.249 56.287 -0.680 0.000 0.932 124 K CB 0.126 32.240 32.500 -0.643 0.000 0.717 124 K HN 0.061 nan 8.250 nan 0.000 0.441 125 K N 0.327 120.602 120.400 -0.208 0.000 2.044 125 K HA -0.189 4.132 4.320 0.002 0.000 0.210 125 K C 2.163 178.709 176.600 -0.090 0.000 1.049 125 K CA 1.617 57.829 56.287 -0.125 0.000 0.927 125 K CB -0.688 31.766 32.500 -0.076 0.000 0.713 125 K HN 0.325 nan 8.250 nan 0.000 0.443 126 A N 1.765 124.566 122.820 -0.032 0.000 1.940 126 A HA -0.194 4.127 4.320 0.002 0.000 0.219 126 A C 2.360 179.930 177.584 -0.023 0.000 1.176 126 A CA 2.532 54.609 52.037 0.068 0.000 0.631 126 A CB -0.702 18.445 19.000 0.244 0.000 0.814 126 A HN 0.487 nan 8.150 nan 0.000 0.446 127 S N -0.311 115.183 115.700 -0.343 0.000 2.481 127 S HA -0.084 4.387 4.470 0.002 0.000 0.231 127 S C 1.219 175.668 174.600 -0.252 0.000 0.996 127 S CA 1.214 59.043 58.200 -0.619 0.000 0.942 127 S CB -0.342 62.205 63.200 -1.090 0.000 0.768 127 S HN 0.683 nan 8.310 nan 0.000 0.520 128 E N 0.706 120.802 120.200 -0.173 0.000 2.474 128 E HA 0.194 4.545 4.350 0.002 0.000 0.195 128 E C 0.181 176.731 176.600 -0.084 0.000 1.039 128 E CA -0.119 56.213 56.400 -0.114 0.000 0.881 128 E CB 0.282 29.912 29.700 -0.116 0.000 0.970 128 E HN 0.691 nan 8.360 nan 0.000 0.486 129 E N 1.226 121.370 120.200 -0.094 0.000 2.342 129 E HA 0.074 4.425 4.350 0.002 0.000 0.257 129 E C -0.545 175.895 176.600 -0.267 0.000 1.150 129 E CA -0.360 55.929 56.400 -0.185 0.000 0.926 129 E CB 0.627 30.179 29.700 -0.246 0.000 1.074 129 E HN -0.113 nan 8.360 nan 0.000 0.449 130 D N 0.241 120.485 120.400 -0.260 0.000 2.359 130 D HA 0.058 4.699 4.640 0.002 0.000 0.230 130 D C -0.225 175.920 176.300 -0.259 0.000 1.118 130 D CA -0.084 53.812 54.000 -0.174 0.000 0.844 130 D CB 0.364 41.120 40.800 -0.073 0.000 1.059 130 D HN 0.396 nan 8.370 nan 0.000 0.493 131 H N 2.781 121.863 119.070 0.020 0.000 2.519 131 H HA 0.081 4.638 4.556 0.001 0.000 0.289 131 H C 1.120 176.458 175.328 0.017 0.000 1.040 131 H CA 0.120 56.182 56.048 0.023 0.000 1.165 131 H CB 0.314 30.085 29.762 0.016 0.000 1.462 131 H HN 0.409 nan 8.280 nan 0.000 0.555 132 T N 1.020 115.641 114.554 0.112 0.000 2.737 132 T HA -0.148 4.203 4.350 0.002 0.000 0.269 132 T C 1.621 176.449 174.700 0.213 0.000 1.040 132 T CA 1.201 63.385 62.100 0.140 0.000 1.142 132 T CB 0.049 68.982 68.868 0.108 0.000 0.861 132 T HN 0.481 nan 8.240 nan 0.000 0.456 133 N N 0.962 119.769 118.700 0.177 0.000 2.268 133 N HA 0.351 5.092 4.740 0.002 0.000 0.204 133 N C -0.028 175.609 175.510 0.211 0.000 1.124 133 N CA -0.048 53.159 53.050 0.262 0.000 0.838 133 N CB 0.429 39.014 38.487 0.163 0.000 0.994 133 N HN 0.365 nan 8.380 nan 0.000 0.489 134 A N -0.103 122.735 122.820 0.030 0.000 2.312 134 A HA 0.722 5.043 4.320 0.002 0.000 0.328 134 A C 1.009 178.256 177.584 -0.563 0.000 1.158 134 A CA -0.389 51.598 52.037 -0.083 0.000 0.821 134 A CB 1.080 20.140 19.000 0.100 0.000 1.170 134 A HN 0.144 nan 8.150 nan 0.000 0.490 135 A N 0.387 122.931 122.820 -0.460 0.000 1.975 135 A HA 0.364 4.685 4.320 0.002 0.000 0.215 135 A C 1.113 178.484 177.584 -0.355 0.000 1.170 135 A CA 1.572 53.238 52.037 -0.618 0.000 0.656 135 A CB -0.986 17.910 19.000 -0.173 0.000 0.821 135 A HN 2.088 nan 8.150 nan 0.000 0.449 136 C N -5.389 113.819 119.300 -0.153 0.000 3.260 136 C HA 0.781 5.242 4.460 0.002 0.000 0.366 136 C C -1.236 173.847 174.990 0.154 0.000 1.537 136 C CA -1.286 57.707 59.018 -0.041 0.000 1.160 136 C CB 0.488 28.203 27.740 -0.041 0.000 1.760 136 C HN 0.634 nan 8.230 nan 0.000 0.432 137 F N 1.057 120.978 119.950 -0.049 0.000 2.588 137 F HA 0.826 5.354 4.527 0.002 0.000 0.310 137 F C -0.366 175.300 175.800 -0.222 0.000 1.082 137 F CA 0.202 58.144 58.000 -0.098 0.000 0.929 137 F CB 1.824 40.673 39.000 -0.253 0.000 1.254 137 F HN 1.337 nan 8.300 nan 0.000 0.455 138 A N 3.444 125.457 122.820 -1.346 0.000 2.449 138 A HA 0.758 5.079 4.320 0.002 0.000 0.302 138 A C -1.819 174.894 177.584 -1.451 0.000 1.048 138 A CA -0.627 50.698 52.037 -1.186 0.000 0.708 138 A CB 1.274 19.680 19.000 -0.990 0.000 1.274 138 A HN 1.116 nan 8.150 nan 0.000 0.410 139 C N 2.994 121.672 119.300 -1.037 0.000 2.608 139 C HA 0.776 5.237 4.460 0.002 0.000 0.325 139 C C -1.314 173.495 174.990 -0.302 0.000 1.147 139 C CA -0.528 58.100 59.018 -0.651 0.000 1.359 139 C CB -0.292 27.150 27.740 -0.496 0.000 1.912 139 C HN 0.713 nan 8.230 nan 0.000 0.466 140 I N 6.268 126.689 120.570 -0.248 0.000 2.406 140 I HA 0.466 4.637 4.170 0.002 0.000 0.290 140 I C -0.672 175.425 176.117 -0.032 0.000 0.999 140 I CA -0.468 60.745 61.300 -0.144 0.000 1.124 140 I CB 1.529 39.304 38.000 -0.374 0.000 1.289 140 I HN 0.439 nan 8.210 nan 0.000 0.441 141 L N 7.274 128.526 121.223 0.049 0.000 2.305 141 L HA 0.573 4.914 4.340 0.002 0.000 0.284 141 L C -0.851 176.058 176.870 0.064 0.000 1.013 141 L CA -0.551 54.333 54.840 0.075 0.000 0.819 141 L CB 1.424 43.552 42.059 0.115 0.000 1.227 141 L HN 0.422 nan 8.230 nan 0.000 0.417 142 L N 3.372 124.629 121.223 0.056 0.000 2.342 142 L HA 0.722 5.063 4.340 0.002 0.000 0.276 142 L C -0.071 176.848 176.870 0.082 0.000 0.997 142 L CA -0.025 54.844 54.840 0.048 0.000 0.838 142 L CB 1.640 43.709 42.059 0.017 0.000 1.224 142 L HN 0.720 nan 8.230 nan 0.000 0.416 143 S N 0.567 116.320 115.700 0.087 0.000 2.655 143 S HA 0.406 4.876 4.470 0.002 0.000 0.273 143 S C -1.404 173.214 174.600 0.031 0.000 1.177 143 S CA -0.719 57.571 58.200 0.151 0.000 0.918 143 S CB 1.017 64.392 63.200 0.292 0.000 1.217 143 S HN 0.599 nan 8.310 nan 0.000 0.492 144 H N -0.009 119.111 119.070 0.084 0.000 2.508 144 H HA 0.709 5.266 4.556 0.001 0.000 0.358 144 H C 0.611 176.057 175.328 0.195 0.000 1.212 144 H CA 0.767 56.748 56.048 -0.112 0.000 1.356 144 H CB 1.099 30.434 29.762 -0.713 0.000 1.525 144 H HN 0.983 nan 8.280 nan 0.000 0.578 145 G N 0.117 109.132 108.800 0.358 0.000 2.495 145 G HA2 0.417 4.377 3.960 0.002 0.000 0.294 145 G HA3 0.417 4.377 3.960 0.002 0.000 0.294 145 G C -1.378 173.660 174.900 0.230 0.000 1.397 145 G CA -0.669 44.636 45.100 0.342 0.000 0.790 145 G HN 0.511 nan 8.290 nan 0.000 0.486 146 E N -0.696 119.588 120.200 0.141 0.000 2.460 146 E HA 0.311 4.662 4.350 0.002 0.000 0.277 146 E C -1.020 175.606 176.600 0.043 0.000 1.010 146 E CA -1.017 55.434 56.400 0.084 0.000 0.838 146 E CB 1.845 31.589 29.700 0.072 0.000 1.448 146 E HN 0.322 nan 8.360 nan 0.000 0.462 147 E N 1.470 121.685 120.200 0.026 0.000 2.606 147 E HA -0.103 4.248 4.350 0.002 0.000 0.248 147 E C -0.383 176.217 176.600 -0.000 0.000 1.005 147 E CA 0.927 57.334 56.400 0.011 0.000 0.946 147 E CB -0.492 29.211 29.700 0.006 0.000 0.928 147 E HN 0.658 nan 8.360 nan 0.000 0.494 148 N N 0.136 118.834 118.700 -0.003 0.000 2.972 148 N HA -0.250 4.491 4.740 0.002 0.000 0.225 148 N C -0.035 175.463 175.510 -0.020 0.000 0.883 148 N CA 0.754 53.794 53.050 -0.016 0.000 1.010 148 N CB -0.916 37.557 38.487 -0.023 0.000 1.052 148 N HN 0.353 nan 8.380 nan 0.000 0.598 149 V N -1.610 118.297 119.914 -0.012 0.000 3.040 149 V HA 0.871 4.992 4.120 0.002 0.000 0.312 149 V C -0.263 175.839 176.094 0.014 0.000 1.115 149 V CA -0.978 61.307 62.300 -0.024 0.000 0.998 149 V CB 2.714 34.492 31.823 -0.074 0.000 1.042 149 V HN 0.159 nan 8.190 nan 0.000 0.433 150 I N 1.272 121.852 120.570 0.016 0.000 2.730 150 I HA 0.603 4.774 4.170 0.002 0.000 0.298 150 I C -1.377 174.805 176.117 0.108 0.000 1.089 150 I CA -0.927 60.438 61.300 0.107 0.000 1.041 150 I CB 2.335 40.407 38.000 0.119 0.000 1.235 150 I HN 0.800 nan 8.210 nan 0.000 0.423 151 Y N 4.152 124.545 120.300 0.154 0.000 2.309 151 Y HA 0.530 5.081 4.550 0.002 0.000 0.327 151 Y C 0.915 176.988 175.900 0.287 0.000 1.172 151 Y CA 0.392 58.626 58.100 0.223 0.000 1.280 151 Y CB 1.480 40.097 38.460 0.262 0.000 1.234 151 Y HN 0.573 nan 8.280 nan 0.000 0.512 152 G N 1.467 110.499 108.800 0.387 0.000 2.601 152 G HA2 0.287 4.247 3.960 0.002 0.000 0.317 152 G HA3 0.287 4.247 3.960 0.002 0.000 0.317 152 G C 0.135 175.236 174.900 0.335 0.000 1.246 152 G CA -0.898 44.356 45.100 0.256 0.000 1.012 152 G HN 0.730 nan 8.290 nan 0.000 0.494 153 K N -1.330 119.135 120.400 0.108 0.000 2.365 153 K HA -0.022 4.299 4.320 0.002 0.000 0.199 153 K C 0.459 177.182 176.600 0.205 0.000 1.045 153 K CA 1.629 57.945 56.287 0.047 0.000 0.962 153 K CB 0.180 32.613 32.500 -0.111 0.000 0.759 153 K HN 0.432 nan 8.250 nan 0.000 0.469 154 D N -0.283 120.227 120.400 0.183 0.000 2.501 154 D HA 0.229 4.870 4.640 0.002 0.000 0.224 154 D C 0.556 176.947 176.300 0.151 0.000 1.202 154 D CA 0.074 54.165 54.000 0.152 0.000 0.829 154 D CB 0.826 41.677 40.800 0.085 0.000 1.023 154 D HN 0.324 nan 8.370 nan 0.000 0.499 155 G N -0.252 108.673 108.800 0.209 0.000 2.350 155 G HA2 0.305 4.266 3.960 0.002 0.000 0.282 155 G HA3 0.305 4.266 3.960 0.002 0.000 0.282 155 G C -1.241 173.581 174.900 -0.130 0.000 1.314 155 G CA -0.358 44.783 45.100 0.069 0.000 0.915 155 G HN 0.606 nan 8.290 nan 0.000 0.499 156 V N -2.391 117.341 119.914 -0.302 0.000 2.732 156 V HA 0.954 5.075 4.120 0.002 0.000 0.310 156 V C 0.053 176.053 176.094 -0.156 0.000 1.053 156 V CA 0.309 62.381 62.300 -0.381 0.000 0.957 156 V CB 1.585 33.092 31.823 -0.526 0.000 1.018 156 V HN 1.784 nan 8.190 nan 0.000 0.452 157 T N 3.522 118.014 114.554 -0.102 0.000 2.933 157 T HA 0.628 4.979 4.350 0.002 0.000 0.305 157 T C -3.128 171.549 174.700 -0.038 0.000 1.092 157 T CA -1.593 60.480 62.100 -0.045 0.000 1.008 157 T CB 2.138 71.006 68.868 -0.001 0.000 1.102 157 T HN 0.754 nan 8.240 nan 0.000 0.469 158 P HA 0.281 nan 4.420 nan 0.000 0.267 158 P C 0.945 178.226 177.300 -0.033 0.000 1.209 158 P CA -0.095 62.981 63.100 -0.038 0.000 0.763 158 P CB 0.260 31.934 31.700 -0.044 0.000 0.816 159 I N 3.010 123.559 120.570 -0.035 0.000 2.335 159 I HA -0.281 3.890 4.170 0.002 0.000 0.251 159 I C 2.288 178.350 176.117 -0.092 0.000 1.129 159 I CA 1.464 62.737 61.300 -0.045 0.000 1.402 159 I CB -0.370 37.603 38.000 -0.045 0.000 1.069 159 I HN 0.463 nan 8.210 nan 0.000 0.424 160 K N 1.111 121.456 120.400 -0.091 0.000 2.103 160 K HA -0.234 4.087 4.320 0.002 0.000 0.207 160 K C 1.456 177.981 176.600 -0.126 0.000 1.048 160 K CA 1.926 58.145 56.287 -0.113 0.000 0.930 160 K CB -0.054 32.394 32.500 -0.088 0.000 0.716 160 K HN 0.272 nan 8.250 nan 0.000 0.444 161 D N 0.727 121.065 120.400 -0.104 0.000 2.269 161 D HA -0.091 4.550 4.640 0.002 0.000 0.208 161 D C 1.910 178.131 176.300 -0.132 0.000 0.963 161 D CA 0.716 54.633 54.000 -0.138 0.000 0.864 161 D CB 0.100 40.853 40.800 -0.078 0.000 0.936 161 D HN 0.301 nan 8.370 nan 0.000 0.505 162 L N 0.633 121.845 121.223 -0.018 0.000 2.131 162 L HA -0.070 4.271 4.340 0.002 0.000 0.206 162 L C 2.541 179.522 176.870 0.184 0.000 1.087 162 L CA 1.359 56.283 54.840 0.141 0.000 0.767 162 L CB -0.456 41.675 42.059 0.120 0.000 0.917 162 L HN 0.102 nan 8.230 nan 0.000 0.441 163 T N -3.490 111.018 114.554 -0.077 0.000 3.035 163 T HA 0.106 4.457 4.350 0.002 0.000 0.259 163 T C 1.912 176.634 174.700 0.037 0.000 1.078 163 T CA 0.557 62.551 62.100 -0.176 0.000 1.132 163 T CB -0.014 68.469 68.868 -0.641 0.000 0.900 163 T HN 0.203 nan 8.240 nan 0.000 0.480 164 A N 1.753 124.511 122.820 -0.104 0.000 2.076 164 A HA -0.160 4.161 4.320 0.002 0.000 0.220 164 A C 2.137 179.660 177.584 -0.102 0.000 1.160 164 A CA 1.293 53.255 52.037 -0.125 0.000 0.653 164 A CB -1.053 17.822 19.000 -0.209 0.000 0.801 164 A HN 0.677 nan 8.150 nan 0.000 0.455 165 H N -1.750 117.327 119.070 0.011 0.000 2.489 165 H HA -0.088 4.469 4.556 0.001 0.000 0.293 165 H C 0.776 175.863 175.328 -0.402 0.000 1.066 165 H CA 1.191 57.115 56.048 -0.207 0.000 1.305 165 H CB -0.209 29.358 29.762 -0.325 0.000 1.386 165 H HN 0.645 nan 8.280 nan 0.000 0.551 166 F N 0.477 120.470 119.950 0.072 0.000 2.693 166 F HA 0.181 4.709 4.527 0.002 0.000 0.303 166 F C 1.238 177.047 175.800 0.016 0.000 1.097 166 F CA -0.324 57.694 58.000 0.028 0.000 1.330 166 F CB 0.087 39.139 39.000 0.088 0.000 1.067 166 F HN -0.211 nan 8.300 nan 0.000 0.565 167 R N 0.172 120.737 120.500 0.109 0.000 2.697 167 R HA 0.034 4.375 4.340 0.002 0.000 0.265 167 R C 1.804 178.134 176.300 0.050 0.000 1.009 167 R CA 0.509 56.648 56.100 0.066 0.000 1.099 167 R CB 0.069 30.381 30.300 0.019 0.000 0.965 167 R HN 0.343 nan 8.270 nan 0.000 0.428 168 G N 1.704 110.535 108.800 0.052 0.000 2.485 168 G HA2 -0.292 3.669 3.960 0.002 0.000 0.221 168 G HA3 -0.292 3.669 3.960 0.002 0.000 0.221 168 G C 0.728 175.644 174.900 0.027 0.000 1.115 168 G CA 1.159 46.286 45.100 0.045 0.000 0.751 168 G HN 0.823 nan 8.290 nan 0.000 0.567 169 D N -0.792 119.618 120.400 0.017 0.000 2.349 169 D HA 0.059 4.700 4.640 0.002 0.000 0.214 169 D C 1.797 178.094 176.300 -0.005 0.000 1.063 169 D CA -0.124 53.881 54.000 0.007 0.000 0.847 169 D CB -0.089 40.714 40.800 0.005 0.000 0.933 169 D HN 0.347 nan 8.370 nan 0.000 0.513 170 R N -0.838 119.654 120.500 -0.013 0.000 2.531 170 R HA 0.262 4.603 4.340 0.002 0.000 0.316 170 R C -0.236 176.024 176.300 -0.067 0.000 0.955 170 R CA -0.092 55.987 56.100 -0.036 0.000 1.120 170 R CB 0.902 31.178 30.300 -0.040 0.000 1.361 170 R HN 0.099 nan 8.270 nan 0.000 0.534 171 C N 1.913 121.186 119.300 -0.045 0.000 3.319 171 C HA 0.257 4.718 4.460 0.002 0.000 0.258 171 C C 1.050 176.043 174.990 0.005 0.000 1.068 171 C CA -0.717 58.271 59.018 -0.050 0.000 1.193 171 C CB 0.086 27.756 27.740 -0.117 0.000 1.770 171 C HN 0.241 nan 8.230 nan 0.000 0.604 172 K N 0.798 121.207 120.400 0.015 0.000 2.173 172 K HA -0.140 4.181 4.320 0.002 0.000 0.207 172 K C 1.886 178.518 176.600 0.053 0.000 1.046 172 K CA 2.152 58.459 56.287 0.033 0.000 0.929 172 K CB -0.577 31.940 32.500 0.029 0.000 0.720 172 K HN 0.894 nan 8.250 nan 0.000 0.453 173 T N -1.548 113.050 114.554 0.073 0.000 3.160 173 T HA 0.067 4.418 4.350 0.002 0.000 0.257 173 T C 1.634 176.388 174.700 0.090 0.000 1.147 173 T CA 0.390 62.554 62.100 0.106 0.000 1.064 173 T CB -0.043 68.917 68.868 0.153 0.000 0.949 173 T HN 0.084 nan 8.240 nan 0.000 0.526 174 L N -0.131 121.117 121.223 0.041 0.000 2.858 174 L HA 0.455 4.796 4.340 0.002 0.000 0.251 174 L C 0.250 177.136 176.870 0.027 0.000 1.149 174 L CA -0.583 54.252 54.840 -0.009 0.000 0.955 174 L CB 0.406 42.423 42.059 -0.068 0.000 1.289 174 L HN 0.232 nan 8.230 nan 0.000 0.542 175 L N 1.663 122.916 121.223 0.049 0.000 2.559 175 L HA -0.044 4.297 4.340 0.002 0.000 0.274 175 L C 0.923 177.843 176.870 0.084 0.000 1.205 175 L CA 1.041 55.920 54.840 0.065 0.000 0.907 175 L CB -0.417 41.679 42.059 0.062 0.000 1.153 175 L HN 0.307 nan 8.230 nan 0.000 0.490 176 E N 1.196 121.460 120.200 0.107 0.000 3.413 176 E HA -0.245 4.106 4.350 0.002 0.000 0.300 176 E C -0.434 176.277 176.600 0.184 0.000 0.891 176 E CA 0.673 57.171 56.400 0.163 0.000 1.050 176 E CB -1.044 28.746 29.700 0.151 0.000 1.534 176 E HN 0.649 nan 8.360 nan 0.000 0.436 177 K N 0.843 121.281 120.400 0.063 0.000 2.316 177 K HA 0.386 4.707 4.320 0.002 0.000 0.251 177 K C -2.592 173.894 176.600 -0.190 0.000 0.934 177 K CA -2.112 54.120 56.287 -0.091 0.000 0.802 177 K CB 1.976 34.406 32.500 -0.116 0.000 1.171 177 K HN -0.170 nan 8.250 nan 0.000 0.426 178 P HA 0.058 nan 4.420 nan 0.000 0.271 178 P C -1.302 175.920 177.300 -0.131 0.000 1.220 178 P CA -0.116 62.758 63.100 -0.377 0.000 0.768 178 P CB 0.554 31.874 31.700 -0.633 0.000 0.848 179 K N 3.647 124.028 120.400 -0.030 0.000 2.425 179 K HA 0.461 4.782 4.320 0.002 0.000 0.259 179 K C -0.374 176.205 176.600 -0.036 0.000 0.978 179 K CA -0.526 55.775 56.287 0.024 0.000 0.883 179 K CB 1.108 33.715 32.500 0.178 0.000 1.110 179 K HN 0.420 nan 8.250 nan 0.000 0.436 180 L N 3.761 124.820 121.223 -0.272 0.000 2.307 180 L HA 0.560 4.901 4.340 0.002 0.000 0.284 180 L C -0.783 175.674 176.870 -0.689 0.000 1.023 180 L CA -0.840 53.803 54.840 -0.328 0.000 0.810 180 L CB 0.491 42.464 42.059 -0.143 0.000 1.231 180 L HN 0.404 nan 8.230 nan 0.000 0.423 181 F N 2.558 122.317 119.950 -0.318 0.000 2.507 181 F HA 0.516 5.043 4.527 0.001 0.000 0.328 181 F C -0.444 175.145 175.800 -0.351 0.000 1.136 181 F CA -0.437 57.428 58.000 -0.225 0.000 0.930 181 F CB 1.456 40.369 39.000 -0.146 0.000 1.166 181 F HN 0.144 nan 8.300 nan 0.000 0.436 182 F N 4.371 124.310 119.950 -0.019 0.000 2.427 182 F HA 0.636 5.164 4.527 0.002 0.000 0.346 182 F C -0.476 175.327 175.800 0.006 0.000 1.120 182 F CA -0.965 57.026 58.000 -0.015 0.000 1.033 182 F CB 1.259 40.209 39.000 -0.084 0.000 1.126 182 F HN 0.112 nan 8.300 nan 0.000 0.462 183 I N 2.914 123.577 120.570 0.155 0.000 2.411 183 I HA 0.276 4.447 4.170 0.002 0.000 0.284 183 I C -0.624 175.550 176.117 0.095 0.000 1.012 183 I CA -0.714 60.654 61.300 0.114 0.000 1.119 183 I CB 1.691 39.742 38.000 0.085 0.000 1.261 183 I HN 0.389 nan 8.210 nan 0.000 0.448 184 Q N 6.066 125.915 119.800 0.083 0.000 2.430 184 Q HA 0.863 5.204 4.340 0.002 0.000 0.245 184 Q C -1.222 174.813 176.000 0.058 0.000 1.021 184 Q CA -0.337 55.503 55.803 0.063 0.000 0.867 184 Q CB 1.156 29.922 28.738 0.046 0.000 1.210 184 Q HN 0.793 nan 8.270 nan 0.000 0.487 185 A N 2.278 125.134 122.820 0.060 0.000 2.590 185 A HA 0.515 4.836 4.320 0.002 0.000 0.294 185 A C -0.863 176.762 177.584 0.069 0.000 1.046 185 A CA -0.766 51.314 52.037 0.071 0.000 0.684 185 A CB 0.431 19.492 19.000 0.101 0.000 1.279 185 A HN 0.671 nan 8.150 nan 0.000 0.415 186 C N 0.429 119.777 119.300 0.080 0.000 2.689 186 C HA 0.469 4.930 4.460 0.002 0.000 0.409 186 C C 1.573 176.602 174.990 0.066 0.000 1.293 186 C CA -0.028 59.029 59.018 0.066 0.000 2.136 186 C CB -0.093 27.687 27.740 0.065 0.000 2.719 186 C HN 0.830 nan 8.230 nan 0.000 0.644 187 R N 0.948 121.476 120.500 0.046 0.000 2.600 187 R HA 0.416 4.757 4.340 0.002 0.000 0.392 187 R C 0.457 176.774 176.300 0.029 0.000 1.032 187 R CA 0.290 56.412 56.100 0.038 0.000 1.139 187 R CB 0.642 30.959 30.300 0.028 0.000 1.400 187 R HN 0.995 nan 8.270 nan 0.000 0.566 188 G N -0.092 108.726 108.800 0.030 0.000 2.345 188 G HA2 -0.057 3.904 3.960 0.002 0.000 0.285 188 G HA3 -0.057 3.904 3.960 0.002 0.000 0.285 188 G C -0.150 174.760 174.900 0.017 0.000 1.297 188 G CA -0.140 44.973 45.100 0.021 0.000 0.875 188 G HN -0.038 nan 8.290 nan 0.000 0.506 189 T N -1.805 112.755 114.554 0.010 0.000 3.200 189 T HA 0.446 4.797 4.350 0.002 0.000 0.284 189 T C 0.251 174.954 174.700 0.004 0.000 1.009 189 T CA 0.101 62.204 62.100 0.005 0.000 0.907 189 T CB 0.424 69.293 68.868 0.000 0.000 1.120 189 T HN 0.454 nan 8.240 nan 0.000 0.534 190 E N 1.319 121.523 120.200 0.007 0.000 2.366 190 E HA 0.454 4.805 4.350 0.002 0.000 0.266 190 E C -0.720 175.884 176.600 0.006 0.000 1.051 190 E CA -0.342 56.061 56.400 0.006 0.000 0.884 190 E CB 1.002 30.706 29.700 0.006 0.000 1.006 190 E HN 0.402 nan 8.360 nan 0.000 0.417 191 L N 2.280 123.506 121.223 0.005 0.000 2.317 191 L HA 0.284 4.625 4.340 0.002 0.000 0.281 191 L C -0.069 176.805 176.870 0.006 0.000 1.024 191 L CA -0.595 54.248 54.840 0.005 0.000 0.810 191 L CB 1.390 43.452 42.059 0.004 0.000 1.240 191 L HN 0.417 nan 8.230 nan 0.000 0.427 192 D N 1.787 122.191 120.400 0.007 0.000 2.473 192 D HA 0.136 4.777 4.640 0.002 0.000 0.226 192 D C -0.006 176.298 176.300 0.006 0.000 1.089 192 D CA -0.245 53.759 54.000 0.007 0.000 0.883 192 D CB 1.285 42.091 40.800 0.009 0.000 1.029 192 D HN 0.527 nan 8.370 nan 0.000 0.517 193 D N 1.914 122.317 120.400 0.005 0.000 2.348 193 D HA 0.145 4.786 4.640 0.002 0.000 0.216 193 D C 1.317 177.620 176.300 0.005 0.000 0.970 193 D CA 0.826 54.828 54.000 0.005 0.000 0.889 193 D CB 0.145 40.947 40.800 0.004 0.000 0.912 193 D HN 0.668 nan 8.370 nan 0.000 0.524 194 G N 0.188 108.991 108.800 0.006 0.000 2.741 194 G HA2 -0.144 3.817 3.960 0.002 0.000 0.222 194 G HA3 -0.144 3.817 3.960 0.002 0.000 0.222 194 G C -0.753 174.149 174.900 0.005 0.000 1.364 194 G CA -0.333 44.771 45.100 0.006 0.000 0.866 194 G HN 0.300 nan 8.290 nan 0.000 0.555 195 I N -0.549 120.024 120.570 0.005 0.000 2.787 195 I HA 0.613 4.784 4.170 0.002 0.000 0.294 195 I C -0.122 175.998 176.117 0.004 0.000 1.365 195 I CA 1.034 62.337 61.300 0.004 0.000 1.029 195 I CB 1.984 39.987 38.000 0.004 0.000 1.313 195 I HN 2.350 nan 8.210 nan 0.000 0.431 196 Q N 0.000 119.802 119.800 0.004 0.000 2.315 196 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481