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 3fn5_1_A DATA FIRST_RESID 89 DATA SEQUENCE AQQLPVIGGI AIPELGINLP IFKGLGNTEL IYGAGTMKEE QVMGGENNYS DATA SEQUENCE LASHHIFGIT GSSQMLFSPL ERAQNGMSIY LTDKEKIYEY IIKDVFTVAP DATA SEQUENCE ERVDVIDDTA GLKEVTLVTC TDIEATERII VKGELKTEYD FDKAPADVLK DATA SEQUENCE AFNHSYNQVS T 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.615 177.584 0.051 0.000 1.274 89 A CA 0.000 52.064 52.037 0.046 0.000 0.836 89 A CB 0.000 19.010 19.000 0.017 0.000 0.831 90 Q N 0.573 120.419 119.800 0.075 0.000 2.169 90 Q HA 0.371 4.865 4.340 0.258 0.000 0.234 90 Q C 0.691 176.648 176.000 -0.071 0.000 0.980 90 Q CA -0.616 55.216 55.803 0.048 0.000 0.941 90 Q CB 1.125 30.013 28.738 0.250 0.000 1.199 90 Q HN 0.863 nan 8.270 nan 0.000 0.496 91 Q N -0.401 119.251 119.800 -0.246 0.000 2.378 91 Q HA 0.077 4.572 4.340 0.258 0.000 0.205 91 Q C -0.482 175.395 176.000 -0.204 0.000 0.954 91 Q CA 0.932 56.567 55.803 -0.280 0.000 0.901 91 Q CB 0.504 28.960 28.738 -0.471 0.000 0.981 91 Q HN 0.265 nan 8.270 nan 0.000 0.483 92 L N -0.136 120.974 121.223 -0.187 0.000 2.359 92 L HA 0.559 5.054 4.340 0.258 0.000 0.256 92 L C -2.416 174.522 176.870 0.112 0.000 1.026 92 L CA -2.356 52.406 54.840 -0.131 0.000 0.828 92 L CB 1.096 42.898 42.059 -0.428 0.000 1.406 92 L HN -0.129 nan 8.230 nan 0.000 0.413 93 P HA 0.178 nan 4.420 nan 0.000 0.271 93 P C -0.499 176.957 177.300 0.260 0.000 1.220 93 P CA -0.202 62.992 63.100 0.156 0.000 0.768 93 P CB 0.567 32.324 31.700 0.095 0.000 0.848 94 V N 5.530 125.539 119.914 0.159 0.000 2.406 94 V HA 0.117 4.392 4.120 0.258 0.000 0.272 94 V C 1.700 177.798 176.094 0.007 0.000 1.043 94 V CA -0.022 62.292 62.300 0.023 0.000 0.915 94 V CB 0.616 32.434 31.823 -0.009 0.000 0.988 94 V HN 0.550 nan 8.190 nan 0.000 0.466 95 I N 1.958 122.519 120.570 -0.015 0.000 3.783 95 I HA 0.638 4.962 4.170 0.258 0.000 0.310 95 I C 0.774 176.896 176.117 0.008 0.000 1.274 95 I CA 0.665 61.975 61.300 0.016 0.000 1.294 95 I CB 0.329 38.359 38.000 0.051 0.000 1.051 95 I HN 0.657 nan 8.210 nan 0.000 0.435 96 G N 0.230 109.016 108.800 -0.023 0.000 2.364 96 G HA2 0.512 4.626 3.960 0.258 0.000 0.286 96 G HA3 0.512 4.626 3.960 0.258 0.000 0.286 96 G C -1.348 173.563 174.900 0.019 0.000 1.241 96 G CA -0.190 44.916 45.100 0.010 0.000 0.887 96 G HN 0.411 nan 8.290 nan 0.000 0.484 97 G N -1.015 107.858 108.800 0.122 0.000 2.696 97 G HA2 0.674 4.789 3.960 0.258 0.000 0.295 97 G HA3 0.674 4.789 3.960 0.258 0.000 0.295 97 G C -1.754 173.379 174.900 0.389 0.000 1.398 97 G CA -0.404 44.851 45.100 0.258 0.000 0.920 97 G HN 1.158 nan 8.290 nan 0.000 0.492 98 I N 0.626 121.391 120.570 0.325 0.000 2.498 98 I HA 0.786 5.111 4.170 0.258 0.000 0.290 98 I C -0.402 175.805 176.117 0.150 0.000 1.032 98 I CA -1.060 60.413 61.300 0.288 0.000 1.073 98 I CB 1.854 39.987 38.000 0.221 0.000 1.251 98 I HN 0.742 nan 8.210 nan 0.000 0.426 99 A N 8.186 130.987 122.820 -0.033 0.000 2.374 99 A HA 0.767 5.241 4.320 0.258 0.000 0.305 99 A C -1.040 176.524 177.584 -0.034 0.000 1.053 99 A CA -0.457 51.431 52.037 -0.248 0.000 0.726 99 A CB 1.032 19.445 19.000 -0.977 0.000 1.229 99 A HN 0.660 nan 8.150 nan 0.000 0.431 100 I N 4.530 125.084 120.570 -0.027 0.000 2.698 100 I HA 0.276 4.600 4.170 0.258 0.000 0.276 100 I C -1.794 174.312 176.117 -0.018 0.000 1.166 100 I CA -1.696 59.600 61.300 -0.006 0.000 1.101 100 I CB 2.110 40.073 38.000 -0.062 0.000 1.305 100 I HN 0.464 nan 8.210 nan 0.000 0.526 101 P HA -0.132 nan 4.420 nan 0.000 0.221 101 P C 1.067 178.347 177.300 -0.033 0.000 1.150 101 P CA 1.271 64.344 63.100 -0.045 0.000 0.800 101 P CB 0.403 32.072 31.700 -0.052 0.000 0.787 102 E N -0.534 119.660 120.200 -0.010 0.000 2.338 102 E HA -0.031 4.473 4.350 0.258 0.000 0.197 102 E C 1.557 178.138 176.600 -0.032 0.000 1.007 102 E CA 0.581 56.970 56.400 -0.019 0.000 0.849 102 E CB -0.207 29.484 29.700 -0.015 0.000 0.774 102 E HN 0.332 nan 8.360 nan 0.000 0.506 103 L N -1.108 120.091 121.223 -0.041 0.000 2.766 103 L HA 0.248 4.743 4.340 0.258 0.000 0.242 103 L C 1.175 178.024 176.870 -0.035 0.000 1.136 103 L CA 0.124 54.936 54.840 -0.046 0.000 0.933 103 L CB 0.681 42.698 42.059 -0.070 0.000 1.241 103 L HN 0.138 nan 8.230 nan 0.000 0.522 104 G N 1.479 110.257 108.800 -0.038 0.000 2.179 104 G HA2 -0.296 3.819 3.960 0.258 0.000 0.257 104 G HA3 -0.296 3.819 3.960 0.258 0.000 0.257 104 G C 0.176 175.076 174.900 0.000 0.000 1.010 104 G CA 0.068 45.149 45.100 -0.032 0.000 0.736 104 G HN 0.321 nan 8.290 nan 0.000 0.513 105 I N 0.488 121.059 120.570 0.001 0.000 2.342 105 I HA 0.402 4.726 4.170 0.258 0.000 0.291 105 I C 0.140 176.287 176.117 0.050 0.000 1.010 105 I CA -0.699 60.632 61.300 0.053 0.000 1.308 105 I CB 1.544 39.584 38.000 0.066 0.000 1.400 105 I HN 0.125 nan 8.210 nan 0.000 0.488 106 N N 7.587 126.361 118.700 0.123 0.000 2.549 106 N HA 0.591 5.485 4.740 0.258 0.000 0.290 106 N C -1.773 173.892 175.510 0.257 0.000 1.122 106 N CA -0.333 52.825 53.050 0.180 0.000 0.885 106 N CB 1.175 39.798 38.487 0.227 0.000 1.455 106 N HN 0.458 nan 8.380 nan 0.000 0.521 107 L N 3.100 124.382 121.223 0.098 0.000 2.393 107 L HA 0.722 5.217 4.340 0.258 0.000 0.260 107 L C -2.285 174.316 176.870 -0.448 0.000 1.002 107 L CA -2.038 52.641 54.840 -0.269 0.000 0.818 107 L CB 3.003 44.969 42.059 -0.154 0.000 1.369 107 L HN 0.401 nan 8.230 nan 0.000 0.412 108 P HA 0.228 nan 4.420 nan 0.000 0.274 108 P C -1.029 175.871 177.300 -0.668 0.000 1.231 108 P CA -0.170 62.502 63.100 -0.713 0.000 0.790 108 P CB 1.281 32.441 31.700 -0.899 0.000 0.951 109 I N 0.864 121.135 120.570 -0.499 0.000 2.412 109 I HA 0.579 4.904 4.170 0.258 0.000 0.296 109 I C -1.282 174.541 176.117 -0.491 0.000 0.987 109 I CA -0.849 60.215 61.300 -0.393 0.000 1.180 109 I CB 0.781 38.743 38.000 -0.063 0.000 1.340 109 I HN 0.016 nan 8.210 nan 0.000 0.455 110 F N 4.251 124.190 119.950 -0.018 0.000 2.575 110 F HA 0.519 5.208 4.527 0.271 0.000 0.330 110 F C 0.108 175.897 175.800 -0.018 0.000 1.056 110 F CA -0.904 57.085 58.000 -0.018 0.000 0.964 110 F CB 1.255 40.235 39.000 -0.033 0.000 1.258 110 F HN 0.422 nan 8.300 nan 0.000 0.484 111 K N 1.348 121.861 120.400 0.189 0.000 2.339 111 K HA 0.505 4.979 4.320 0.258 0.000 0.286 111 K C 0.307 176.941 176.600 0.057 0.000 1.050 111 K CA 0.622 56.960 56.287 0.086 0.000 0.956 111 K CB 0.034 32.572 32.500 0.063 0.000 0.990 111 K HN 0.914 nan 8.250 nan 0.000 0.475 112 G N 2.452 111.261 108.800 0.016 0.000 2.760 112 G HA2 -0.218 3.897 3.960 0.258 0.000 0.246 112 G HA3 -0.218 3.897 3.960 0.258 0.000 0.246 112 G C -0.168 174.724 174.900 -0.014 0.000 1.359 112 G CA -0.396 44.700 45.100 -0.007 0.000 0.861 112 G HN 0.600 nan 8.290 nan 0.000 0.541 113 L N 1.437 122.644 121.223 -0.027 0.000 3.202 113 L HA 0.429 4.924 4.340 0.258 0.000 0.278 113 L C 1.631 178.478 176.870 -0.038 0.000 1.268 113 L CA 0.090 54.905 54.840 -0.042 0.000 1.034 113 L CB 0.172 42.209 42.059 -0.037 0.000 1.407 113 L HN 0.869 nan 8.230 nan 0.000 0.581 114 G N -0.461 108.317 108.800 -0.036 0.000 2.491 114 G HA2 -0.021 4.094 3.960 0.258 0.000 0.242 114 G HA3 -0.021 4.094 3.960 0.258 0.000 0.242 114 G C 0.717 175.599 174.900 -0.030 0.000 1.266 114 G CA -0.311 44.771 45.100 -0.029 0.000 0.844 114 G HN 0.166 nan 8.290 nan 0.000 0.571 115 N N 0.534 119.243 118.700 0.015 0.000 2.205 115 N HA -0.124 4.771 4.740 0.258 0.000 0.186 115 N C 2.406 177.934 175.510 0.031 0.000 1.015 115 N CA 1.632 54.726 53.050 0.073 0.000 0.862 115 N CB -0.128 38.420 38.487 0.102 0.000 0.986 115 N HN 0.526 nan 8.380 nan 0.000 0.429 116 T N 1.124 115.679 114.554 0.001 0.000 2.737 116 T HA -0.084 4.420 4.350 0.258 0.000 0.265 116 T C 1.692 176.377 174.700 -0.025 0.000 1.038 116 T CA 1.128 63.245 62.100 0.027 0.000 1.144 116 T CB -0.199 68.674 68.868 0.008 0.000 0.866 116 T HN 0.229 nan 8.240 nan 0.000 0.434 117 E N 1.179 121.289 120.200 -0.150 0.000 2.070 117 E HA -0.049 4.456 4.350 0.258 0.000 0.197 117 E C 2.087 178.679 176.600 -0.014 0.000 1.004 117 E CA 0.922 57.209 56.400 -0.188 0.000 0.805 117 E CB -0.451 29.200 29.700 -0.082 0.000 0.744 117 E HN 0.378 nan 8.360 nan 0.000 0.451 118 L N -0.175 120.964 121.223 -0.140 0.000 2.376 118 L HA -0.021 4.474 4.340 0.258 0.000 0.219 118 L C 1.927 178.621 176.870 -0.293 0.000 1.133 118 L CA 0.372 54.995 54.840 -0.361 0.000 0.816 118 L CB -0.083 41.510 42.059 -0.778 0.000 0.933 118 L HN 0.175 nan 8.230 nan 0.000 0.449 119 I N -1.880 118.637 120.570 -0.089 0.000 3.645 119 I HA -0.114 4.210 4.170 0.258 0.000 0.300 119 I C 1.584 177.565 176.117 -0.226 0.000 1.260 119 I CA 1.042 62.293 61.300 -0.081 0.000 1.365 119 I CB 0.122 38.048 38.000 -0.124 0.000 1.077 119 I HN 0.056 nan 8.210 nan 0.000 0.439 120 Y N -0.651 119.666 120.300 0.028 0.000 2.442 120 Y HA 0.504 5.204 4.550 0.249 0.000 0.250 120 Y C 1.325 177.317 175.900 0.153 0.000 1.113 120 Y CA 0.245 58.402 58.100 0.095 0.000 1.273 120 Y CB 0.568 39.078 38.460 0.084 0.000 1.138 120 Y HN 0.098 nan 8.280 nan 0.000 0.522 121 G N -0.403 108.540 108.800 0.238 0.000 2.529 121 G HA2 0.562 4.677 3.960 0.258 0.000 0.238 121 G HA3 0.562 4.677 3.960 0.258 0.000 0.238 121 G C -1.764 173.038 174.900 -0.163 0.000 1.207 121 G CA -0.272 44.834 45.100 0.010 0.000 0.928 121 G HN 0.063 nan 8.290 nan 0.000 0.495 122 A N -0.713 121.972 122.820 -0.226 0.000 2.318 122 A HA 0.846 5.320 4.320 0.258 0.000 0.324 122 A C 0.262 177.798 177.584 -0.080 0.000 1.170 122 A CA 0.226 52.097 52.037 -0.277 0.000 0.810 122 A CB 1.189 20.042 19.000 -0.245 0.000 1.198 122 A HN 1.855 nan 8.150 nan 0.000 0.484 123 G N 0.970 109.729 108.800 -0.069 0.000 2.388 123 G HA2 0.536 4.651 3.960 0.258 0.000 0.330 123 G HA3 0.536 4.651 3.960 0.258 0.000 0.330 123 G C 0.150 175.026 174.900 -0.040 0.000 1.142 123 G CA 0.023 45.123 45.100 -0.001 0.000 0.908 123 G HN 1.068 nan 8.290 nan 0.000 0.473 124 T N 0.155 114.684 114.554 -0.041 0.000 2.919 124 T HA 0.253 4.758 4.350 0.258 0.000 0.302 124 T C 1.271 175.903 174.700 -0.114 0.000 1.031 124 T CA -0.342 61.681 62.100 -0.129 0.000 1.127 124 T CB 1.265 70.034 68.868 -0.164 0.000 0.952 124 T HN 0.354 nan 8.240 nan 0.000 0.540 125 M N 1.029 120.542 119.600 -0.146 0.000 2.465 125 M HA 0.238 4.872 4.480 0.258 0.000 0.249 125 M C 0.494 176.738 176.300 -0.094 0.000 1.130 125 M CA 0.493 55.734 55.300 -0.098 0.000 1.067 125 M CB 0.164 32.715 32.600 -0.082 0.000 1.394 125 M HN 0.544 nan 8.290 nan 0.000 0.483 126 K N -0.487 119.836 120.400 -0.129 0.000 2.477 126 K HA 0.439 4.914 4.320 0.258 0.000 0.255 126 K C 0.677 177.219 176.600 -0.097 0.000 0.952 126 K CA -0.004 56.224 56.287 -0.099 0.000 0.826 126 K CB 1.603 34.042 32.500 -0.100 0.000 1.331 126 K HN -0.081 nan 8.250 nan 0.000 0.437 127 E N 0.705 120.870 120.200 -0.059 0.000 2.107 127 E HA -0.088 4.416 4.350 0.258 0.000 0.191 127 E C 0.302 176.880 176.600 -0.036 0.000 0.982 127 E CA 1.190 57.566 56.400 -0.041 0.000 0.809 127 E CB 0.133 29.820 29.700 -0.023 0.000 0.756 127 E HN 0.362 nan 8.360 nan 0.000 0.459 128 E N 0.550 120.729 120.200 -0.035 0.000 2.121 128 E HA 0.439 4.944 4.350 0.258 0.000 0.255 128 E C -0.869 175.716 176.600 -0.025 0.000 0.906 128 E CA -0.163 56.227 56.400 -0.018 0.000 0.745 128 E CB 0.707 30.404 29.700 -0.005 0.000 1.155 128 E HN 0.632 nan 8.360 nan 0.000 0.424 129 Q N 0.112 119.900 119.800 -0.019 0.000 2.377 129 Q HA 0.690 5.185 4.340 0.258 0.000 0.279 129 Q C -1.256 174.842 176.000 0.163 0.000 1.049 129 Q CA -0.998 54.817 55.803 0.020 0.000 0.825 129 Q CB 2.188 30.839 28.738 -0.146 0.000 1.401 129 Q HN 0.280 nan 8.270 nan 0.000 0.404 130 V N 2.659 122.701 119.914 0.213 0.000 2.409 130 V HA 0.344 4.618 4.120 0.258 0.000 0.291 130 V C 0.037 176.151 176.094 0.034 0.000 1.020 130 V CA -0.718 61.662 62.300 0.133 0.000 0.848 130 V CB 1.505 33.355 31.823 0.045 0.000 0.990 130 V HN 0.855 nan 8.190 nan 0.000 0.430 131 M N 3.538 122.975 119.600 -0.272 0.000 2.260 131 M HA 0.226 4.861 4.480 0.258 0.000 0.348 131 M C 1.415 177.231 176.300 -0.807 0.000 1.342 131 M CA 1.625 56.461 55.300 -0.773 0.000 1.040 131 M CB 0.196 32.201 32.600 -0.992 0.000 1.810 131 M HN 1.077 nan 8.290 nan 0.000 0.453 132 G N 2.582 111.020 108.800 -0.603 0.000 2.168 132 G HA2 -0.202 3.913 3.960 0.258 0.000 0.263 132 G HA3 -0.202 3.913 3.960 0.258 0.000 0.263 132 G C 0.271 175.114 174.900 -0.094 0.000 0.977 132 G CA 0.088 44.990 45.100 -0.329 0.000 0.659 132 G HN 1.038 nan 8.290 nan 0.000 0.533 133 G N -1.098 107.670 108.800 -0.053 0.000 2.502 133 G HA2 0.483 4.598 3.960 0.258 0.000 0.305 133 G HA3 0.483 4.598 3.960 0.258 0.000 0.305 133 G C -0.169 174.759 174.900 0.047 0.000 1.190 133 G CA 0.585 45.691 45.100 0.010 0.000 0.933 133 G HN 0.770 nan 8.290 nan 0.000 0.503 134 E N 0.003 120.227 120.200 0.040 0.000 1.852 134 E HA 0.298 4.802 4.350 0.258 0.000 0.276 134 E C 0.214 176.844 176.600 0.049 0.000 1.163 134 E CA -0.209 56.218 56.400 0.044 0.000 1.117 134 E CB -1.519 28.200 29.700 0.032 0.000 1.124 134 E HN 0.735 nan 8.360 nan 0.000 0.458 135 N N 0.562 119.303 118.700 0.068 0.000 3.533 135 N HA 0.075 4.969 4.740 0.258 0.000 0.229 135 N C -1.358 174.206 175.510 0.089 0.000 1.418 135 N CA -1.033 52.057 53.050 0.066 0.000 0.880 135 N CB 0.746 39.270 38.487 0.061 0.000 1.415 135 N HN 0.154 nan 8.380 nan 0.000 0.491 136 N N 0.742 119.480 118.700 0.063 0.000 2.589 136 N HA 0.165 5.060 4.740 0.258 0.000 0.232 136 N C -1.846 173.687 175.510 0.039 0.000 1.015 136 N CA -0.257 52.826 53.050 0.055 0.000 0.931 136 N CB -0.137 38.369 38.487 0.031 0.000 1.150 136 N HN 0.512 nan 8.380 nan 0.000 0.512 137 Y N 3.101 123.363 120.300 -0.062 0.000 2.531 137 Y HA 0.169 4.866 4.550 0.244 0.000 0.347 137 Y C 0.217 176.057 175.900 -0.101 0.000 1.024 137 Y CA -0.222 57.827 58.100 -0.085 0.000 1.306 137 Y CB 0.224 38.614 38.460 -0.116 0.000 1.149 137 Y HN 0.438 nan 8.280 nan 0.000 0.527 138 S N 6.897 122.427 115.700 -0.283 0.000 2.451 138 S HA 0.795 5.419 4.470 0.258 0.000 0.301 138 S C -1.139 173.362 174.600 -0.165 0.000 1.116 138 S CA -0.816 57.290 58.200 -0.157 0.000 1.093 138 S CB 1.314 64.435 63.200 -0.132 0.000 1.017 138 S HN 0.681 nan 8.310 nan 0.000 0.482 139 L N 2.041 123.254 121.223 -0.017 0.000 2.422 139 L HA 0.844 5.338 4.340 0.258 0.000 0.264 139 L C -0.319 176.633 176.870 0.137 0.000 0.984 139 L CA -0.867 54.005 54.840 0.054 0.000 0.819 139 L CB 2.286 44.458 42.059 0.188 0.000 1.330 139 L HN 0.936 nan 8.230 nan 0.000 0.410 140 A N 1.644 124.485 122.820 0.035 0.000 2.380 140 A HA 0.924 5.398 4.320 0.258 0.000 0.315 140 A C -0.846 176.553 177.584 -0.308 0.000 1.101 140 A CA -0.502 51.533 52.037 -0.002 0.000 0.771 140 A CB 2.140 21.120 19.000 -0.034 0.000 1.287 140 A HN 0.536 nan 8.150 nan 0.000 0.436 141 S N -0.447 115.001 115.700 -0.420 0.000 2.570 141 S HA 0.543 5.168 4.470 0.258 0.000 0.270 141 S C -1.220 173.227 174.600 -0.256 0.000 1.149 141 S CA -0.699 57.130 58.200 -0.618 0.000 0.837 141 S CB 0.708 63.129 63.200 -1.298 0.000 1.124 141 S HN 0.748 nan 8.310 nan 0.000 0.465 142 H N 1.841 120.838 119.070 -0.120 0.000 2.679 142 H HA 0.250 4.962 4.556 0.260 0.000 0.369 142 H C -0.073 175.284 175.328 0.049 0.000 1.178 142 H CA 0.342 56.388 56.048 -0.004 0.000 1.419 142 H CB 0.275 30.027 29.762 -0.016 0.000 1.458 142 H HN 0.686 nan 8.280 nan 0.000 0.605 143 H N 1.997 121.134 119.070 0.112 0.000 2.476 143 H HA 0.259 4.979 4.556 0.274 0.000 0.328 143 H C -0.418 174.728 175.328 -0.304 0.000 1.073 143 H CA -0.890 55.089 56.048 -0.115 0.000 1.229 143 H CB 0.456 30.170 29.762 -0.081 0.000 1.432 143 H HN 0.266 nan 8.280 nan 0.000 0.477 144 I N 5.879 126.369 120.570 -0.134 0.000 2.428 144 I HA 0.207 4.532 4.170 0.258 0.000 0.296 144 I C -0.545 175.258 176.117 -0.522 0.000 0.985 144 I CA -0.237 60.941 61.300 -0.202 0.000 1.260 144 I CB 0.774 38.738 38.000 -0.059 0.000 1.389 144 I HN 0.543 nan 8.210 nan 0.000 0.484 145 F N 1.318 121.273 119.950 0.008 0.000 2.588 145 F HA 0.615 5.305 4.527 0.273 0.000 0.314 145 F C 1.090 176.884 175.800 -0.011 0.000 1.069 145 F CA -0.037 57.950 58.000 -0.021 0.000 0.931 145 F CB 1.946 40.893 39.000 -0.088 0.000 1.260 145 F HN 0.689 nan 8.300 nan 0.000 0.465 146 G N 1.331 110.245 108.800 0.191 0.000 3.078 146 G HA2 -0.340 3.775 3.960 0.258 0.000 0.227 146 G HA3 -0.340 3.775 3.960 0.258 0.000 0.227 146 G C 0.394 175.334 174.900 0.067 0.000 1.306 146 G CA 0.158 45.323 45.100 0.109 0.000 0.841 146 G HN 0.972 nan 8.290 nan 0.000 0.530 147 I N 0.919 121.523 120.570 0.056 0.000 2.836 147 I HA 0.512 4.837 4.170 0.258 0.000 0.285 147 I C 0.653 176.791 176.117 0.035 0.000 1.174 147 I CA -0.007 61.315 61.300 0.037 0.000 1.405 147 I CB 0.302 38.319 38.000 0.029 0.000 1.385 147 I HN 0.121 nan 8.210 nan 0.000 0.594 148 T N 5.133 119.705 114.554 0.030 0.000 2.871 148 T HA 0.288 4.792 4.350 0.258 0.000 0.296 148 T C 1.122 175.839 174.700 0.028 0.000 0.998 148 T CA 1.071 63.189 62.100 0.029 0.000 1.162 148 T CB 0.418 69.301 68.868 0.025 0.000 0.947 148 T HN 1.238 nan 8.240 nan 0.000 0.536 149 G N 2.879 111.696 108.800 0.028 0.000 2.176 149 G HA2 -0.321 3.794 3.960 0.258 0.000 0.253 149 G HA3 -0.321 3.794 3.960 0.258 0.000 0.253 149 G C 1.373 176.285 174.900 0.020 0.000 0.979 149 G CA 0.456 45.572 45.100 0.026 0.000 0.641 149 G HN 0.678 nan 8.290 nan 0.000 0.530 150 S N 0.810 116.520 115.700 0.017 0.000 2.372 150 S HA -0.228 4.396 4.470 0.258 0.000 0.227 150 S C 2.669 177.258 174.600 -0.019 0.000 1.044 150 S CA 2.669 60.867 58.200 -0.003 0.000 1.050 150 S CB -0.426 62.774 63.200 -0.001 0.000 0.901 150 S HN 1.651 nan 8.310 nan 0.000 0.447 151 S N 0.932 116.631 115.700 -0.002 0.000 2.469 151 S HA -0.108 4.517 4.470 0.258 0.000 0.238 151 S C 1.370 175.955 174.600 -0.025 0.000 0.998 151 S CA 0.850 59.044 58.200 -0.009 0.000 0.957 151 S CB -0.364 62.846 63.200 0.016 0.000 0.764 151 S HN 0.616 nan 8.310 nan 0.000 0.514 152 Q N -0.103 119.693 119.800 -0.006 0.000 2.282 152 Q HA 0.399 4.894 4.340 0.258 0.000 0.206 152 Q C -0.131 175.879 176.000 0.016 0.000 0.878 152 Q CA -0.010 55.796 55.803 0.005 0.000 0.944 152 Q CB 0.252 29.003 28.738 0.022 0.000 1.100 152 Q HN 0.594 nan 8.270 nan 0.000 0.509 153 M N 0.698 120.301 119.600 0.005 0.000 2.423 153 M HA 0.287 4.922 4.480 0.258 0.000 0.335 153 M C 0.122 176.434 176.300 0.020 0.000 1.177 153 M CA -0.381 54.932 55.300 0.022 0.000 1.038 153 M CB 1.444 34.053 32.600 0.014 0.000 1.641 153 M HN 0.024 nan 8.290 nan 0.000 0.455 154 L N 0.515 121.760 121.223 0.038 0.000 6.032 154 L HA -0.395 4.099 4.340 0.258 0.000 0.053 154 L C 0.803 177.772 176.870 0.165 0.000 2.286 154 L CA 1.378 56.234 54.840 0.026 0.000 1.682 154 L CB -0.991 41.049 42.059 -0.032 0.000 2.737 154 L HN 0.765 nan 8.230 nan 0.000 0.986 155 F N -0.155 119.744 119.950 -0.085 0.000 2.692 155 F HA 0.034 4.545 4.527 -0.026 0.000 0.303 155 F C 2.104 177.736 175.800 -0.280 0.000 1.114 155 F CA 0.036 57.955 58.000 -0.136 0.000 1.361 155 F CB 0.293 39.232 39.000 -0.102 0.000 1.063 155 F HN 0.304 nan 8.300 nan 0.000 0.550 156 S N 1.337 116.926 115.700 -0.186 0.000 2.387 156 S HA -0.173 4.452 4.470 0.258 0.000 0.230 156 S C -0.905 173.464 174.600 -0.385 0.000 1.035 156 S CA 1.314 59.162 58.200 -0.587 0.000 1.014 156 S CB -1.191 61.826 63.200 -0.304 0.000 0.836 156 S HN 0.278 nan 8.310 nan 0.000 0.466 157 P HA 0.050 nan 4.420 nan 0.000 0.230 157 P C 1.002 178.208 177.300 -0.158 0.000 1.158 157 P CA 0.593 63.613 63.100 -0.133 0.000 0.769 157 P CB -0.171 31.482 31.700 -0.078 0.000 0.807 158 L N -0.440 120.655 121.223 -0.214 0.000 2.353 158 L HA -0.164 4.330 4.340 0.258 0.000 0.220 158 L C 2.196 178.977 176.870 -0.149 0.000 1.133 158 L CA 1.139 55.847 54.840 -0.221 0.000 0.798 158 L CB -0.821 41.064 42.059 -0.290 0.000 0.922 158 L HN 0.065 nan 8.230 nan 0.000 0.445 159 E N 1.055 121.172 120.200 -0.139 0.000 2.187 159 E HA -0.249 4.256 4.350 0.258 0.000 0.199 159 E C 1.713 178.290 176.600 -0.038 0.000 1.004 159 E CA 1.499 57.867 56.400 -0.055 0.000 0.813 159 E CB -0.094 29.592 29.700 -0.023 0.000 0.736 159 E HN 0.630 nan 8.360 nan 0.000 0.468 160 R N -0.489 119.977 120.500 -0.058 0.000 2.613 160 R HA 0.478 4.972 4.340 0.258 0.000 0.361 160 R C 0.183 176.453 176.300 -0.049 0.000 1.072 160 R CA 0.017 56.094 56.100 -0.039 0.000 1.089 160 R CB 0.456 30.738 30.300 -0.029 0.000 1.343 160 R HN -0.118 nan 8.270 nan 0.000 0.571 161 A N 1.371 124.149 122.820 -0.070 0.000 2.445 161 A HA 0.230 4.705 4.320 0.258 0.000 0.242 161 A C -0.436 177.121 177.584 -0.045 0.000 1.075 161 A CA 0.148 52.139 52.037 -0.077 0.000 0.777 161 A CB 0.383 19.314 19.000 -0.115 0.000 1.013 161 A HN 0.555 nan 8.150 nan 0.000 0.493 162 Q N 0.925 120.701 119.800 -0.039 0.000 2.389 162 Q HA 0.248 4.742 4.340 0.258 0.000 0.277 162 Q C -1.169 174.822 176.000 -0.016 0.000 1.082 162 Q CA -1.250 54.541 55.803 -0.019 0.000 0.810 162 Q CB 1.551 30.280 28.738 -0.015 0.000 1.374 162 Q HN 0.799 nan 8.270 nan 0.000 0.422 163 N N 0.388 119.086 118.700 -0.002 0.000 2.293 163 N HA 0.082 4.977 4.740 0.258 0.000 0.253 163 N C 1.012 176.518 175.510 -0.006 0.000 1.248 163 N CA 2.006 55.056 53.050 0.001 0.000 0.845 163 N CB 0.402 38.895 38.487 0.009 0.000 1.073 163 N HN 0.944 nan 8.380 nan 0.000 0.464 164 G N 0.774 109.569 108.800 -0.008 0.000 2.234 164 G HA2 -0.283 3.832 3.960 0.258 0.000 0.235 164 G HA3 -0.283 3.832 3.960 0.258 0.000 0.235 164 G C 0.229 175.116 174.900 -0.023 0.000 0.997 164 G CA -0.007 45.086 45.100 -0.012 0.000 0.623 164 G HN 0.505 nan 8.290 nan 0.000 0.514 165 M N 1.743 121.324 119.600 -0.032 0.000 2.248 165 M HA 0.406 5.041 4.480 0.258 0.000 0.337 165 M C 0.517 176.769 176.300 -0.080 0.000 1.121 165 M CA 0.345 55.617 55.300 -0.047 0.000 1.155 165 M CB 0.843 33.411 32.600 -0.052 0.000 1.514 165 M HN 0.142 nan 8.290 nan 0.000 0.452 166 S N 2.936 118.565 115.700 -0.118 0.000 2.513 166 S HA 0.516 5.141 4.470 0.258 0.000 0.276 166 S C -0.269 174.128 174.600 -0.338 0.000 1.254 166 S CA -0.621 57.409 58.200 -0.283 0.000 1.053 166 S CB 0.342 63.275 63.200 -0.445 0.000 0.958 166 S HN 0.436 nan 8.310 nan 0.000 0.491 167 I N 3.435 123.811 120.570 -0.324 0.000 2.362 167 I HA 0.344 4.669 4.170 0.258 0.000 0.289 167 I C -1.206 174.773 176.117 -0.231 0.000 0.994 167 I CA -0.622 60.555 61.300 -0.206 0.000 1.158 167 I CB 0.992 38.932 38.000 -0.099 0.000 1.315 167 I HN 0.580 nan 8.210 nan 0.000 0.451 168 Y N 6.402 126.772 120.300 0.116 0.000 2.341 168 Y HA 0.595 5.283 4.550 0.230 0.000 0.337 168 Y C -0.182 175.933 175.900 0.358 0.000 1.014 168 Y CA -0.686 57.559 58.100 0.242 0.000 1.111 168 Y CB 1.338 39.936 38.460 0.230 0.000 1.194 168 Y HN 0.279 nan 8.280 nan 0.000 0.462 169 L N 2.567 124.104 121.223 0.523 0.000 2.334 169 L HA 0.694 5.189 4.340 0.258 0.000 0.273 169 L C -0.099 177.027 176.870 0.427 0.000 1.013 169 L CA -0.714 54.373 54.840 0.413 0.000 0.816 169 L CB 2.339 44.506 42.059 0.181 0.000 1.278 169 L HN 0.575 nan 8.230 nan 0.000 0.431 170 T N -0.841 113.882 114.554 0.283 0.000 2.900 170 T HA 0.338 4.842 4.350 0.258 0.000 0.295 170 T C -0.551 174.219 174.700 0.117 0.000 1.044 170 T CA -0.569 61.610 62.100 0.132 0.000 0.995 170 T CB 1.318 70.097 68.868 -0.148 0.000 1.072 170 T HN 0.742 nan 8.240 nan 0.000 0.473 171 D N 2.500 122.984 120.400 0.141 0.000 2.501 171 D HA 0.258 5.052 4.640 0.258 0.000 0.226 171 D C 0.854 177.166 176.300 0.019 0.000 1.198 171 D CA -0.396 53.656 54.000 0.086 0.000 0.830 171 D CB -0.002 40.873 40.800 0.125 0.000 1.014 171 D HN 0.793 nan 8.370 nan 0.000 0.496 172 K N -0.818 119.556 120.400 -0.043 0.000 3.483 172 K HA -0.337 4.137 4.320 0.258 0.000 0.288 172 K C 1.299 177.815 176.600 -0.140 0.000 0.894 172 K CA 1.711 57.893 56.287 -0.175 0.000 1.245 172 K CB -1.224 31.181 32.500 -0.158 0.000 1.368 172 K HN 0.344 nan 8.250 nan 0.000 0.477 173 E N 1.676 121.860 120.200 -0.026 0.000 2.042 173 E HA 0.026 4.530 4.350 0.258 0.000 0.189 173 E C 0.078 176.698 176.600 0.033 0.000 0.974 173 E CA 0.783 57.184 56.400 0.002 0.000 0.806 173 E CB 0.451 30.163 29.700 0.019 0.000 0.769 173 E HN 0.247 nan 8.360 nan 0.000 0.451 174 K N 0.009 120.400 120.400 -0.016 0.000 2.400 174 K HA 0.522 4.997 4.320 0.258 0.000 0.246 174 K C -0.900 175.516 176.600 -0.307 0.000 0.995 174 K CA -0.689 55.471 56.287 -0.212 0.000 0.840 174 K CB 2.347 34.578 32.500 -0.449 0.000 1.293 174 K HN -0.022 nan 8.250 nan 0.000 0.445 175 I N 1.879 122.116 120.570 -0.554 0.000 2.474 175 I HA 0.331 4.656 4.170 0.258 0.000 0.294 175 I C -1.255 174.361 176.117 -0.835 0.000 1.005 175 I CA -0.843 60.146 61.300 -0.518 0.000 1.113 175 I CB 1.119 38.867 38.000 -0.420 0.000 1.289 175 I HN 0.449 nan 8.210 nan 0.000 0.436 176 Y N 3.788 123.995 120.300 -0.155 0.000 2.328 176 Y HA 0.384 5.083 4.550 0.250 0.000 0.336 176 Y C -0.003 175.853 175.900 -0.072 0.000 0.960 176 Y CA -0.713 57.280 58.100 -0.178 0.000 1.134 176 Y CB 1.467 39.879 38.460 -0.079 0.000 1.166 176 Y HN 0.465 nan 8.280 nan 0.000 0.464 177 E N 3.571 123.718 120.200 -0.089 0.000 2.133 177 E HA 0.342 4.847 4.350 0.258 0.000 0.274 177 E C -1.702 174.764 176.600 -0.223 0.000 0.930 177 E CA -0.589 55.750 56.400 -0.101 0.000 0.770 177 E CB 0.759 30.451 29.700 -0.015 0.000 1.104 177 E HN 0.601 nan 8.360 nan 0.000 0.403 178 Y N 3.148 123.363 120.300 -0.142 0.000 2.446 178 Y HA 0.393 5.100 4.550 0.263 0.000 0.338 178 Y C 0.242 176.061 175.900 -0.136 0.000 1.055 178 Y CA -0.994 57.046 58.100 -0.099 0.000 1.101 178 Y CB 1.239 39.655 38.460 -0.072 0.000 1.221 178 Y HN 0.382 nan 8.280 nan 0.000 0.460 179 I N 3.916 124.523 120.570 0.063 0.000 2.404 179 I HA 0.278 4.603 4.170 0.258 0.000 0.293 179 I C -0.025 176.107 176.117 0.025 0.000 0.992 179 I CA -0.876 60.428 61.300 0.006 0.000 1.149 179 I CB 1.382 39.379 38.000 -0.005 0.000 1.315 179 I HN 0.550 nan 8.210 nan 0.000 0.446 180 I N 6.764 127.331 120.570 -0.005 0.000 2.668 180 I HA -0.068 4.256 4.170 0.258 0.000 0.285 180 I C 1.355 177.481 176.117 0.014 0.000 1.168 180 I CA 0.396 61.693 61.300 -0.004 0.000 1.424 180 I CB 0.435 38.417 38.000 -0.029 0.000 1.377 180 I HN 0.679 nan 8.210 nan 0.000 0.560 181 K N 2.662 123.081 120.400 0.032 0.000 2.425 181 K HA 0.327 4.802 4.320 0.258 0.000 0.201 181 K C -0.282 176.352 176.600 0.056 0.000 1.128 181 K CA -0.197 56.113 56.287 0.039 0.000 1.000 181 K CB 0.854 33.380 32.500 0.043 0.000 0.961 181 K HN 0.433 nan 8.250 nan 0.000 0.555 182 D N 0.290 120.743 120.400 0.090 0.000 2.803 182 D HA 0.308 5.102 4.640 0.258 0.000 0.218 182 D C -1.901 174.522 176.300 0.205 0.000 1.245 182 D CA -0.475 53.623 54.000 0.164 0.000 0.821 182 D CB 2.724 43.651 40.800 0.212 0.000 1.626 182 D HN -0.074 nan 8.370 nan 0.000 0.487 183 V N 3.828 123.883 119.914 0.235 0.000 2.524 183 V HA 0.756 5.031 4.120 0.258 0.000 0.297 183 V C -0.735 175.511 176.094 0.254 0.000 1.035 183 V CA -0.701 61.674 62.300 0.125 0.000 0.867 183 V CB 0.962 32.804 31.823 0.032 0.000 1.004 183 V HN 0.495 nan 8.190 nan 0.000 0.426 184 F N 1.336 121.279 119.950 -0.012 0.000 2.741 184 F HA 0.903 5.589 4.527 0.266 0.000 0.313 184 F C -0.285 175.519 175.800 0.007 0.000 1.153 184 F CA -0.901 57.098 58.000 -0.001 0.000 0.931 184 F CB 1.534 40.534 39.000 -0.001 0.000 1.335 184 F HN 0.403 nan 8.300 nan 0.000 0.460 185 T N 0.259 114.900 114.554 0.145 0.000 2.888 185 T HA 0.831 5.336 4.350 0.258 0.000 0.284 185 T C -0.620 174.157 174.700 0.128 0.000 1.017 185 T CA -0.309 61.820 62.100 0.050 0.000 1.022 185 T CB 1.536 70.440 68.868 0.060 0.000 1.013 185 T HN 1.739 nan 8.240 nan 0.000 0.465 186 V N -1.666 118.288 119.914 0.065 0.000 3.181 186 V HA 0.970 5.245 4.120 0.258 0.000 0.308 186 V C 0.012 176.140 176.094 0.056 0.000 1.214 186 V CA -1.552 60.805 62.300 0.095 0.000 1.053 186 V CB 1.107 33.000 31.823 0.117 0.000 1.069 186 V HN 1.390 nan 8.190 nan 0.000 0.441 187 A N 1.483 124.337 122.820 0.057 0.000 2.407 187 A HA 0.659 5.134 4.320 0.258 0.000 0.248 187 A C -1.422 176.183 177.584 0.035 0.000 1.082 187 A CA -0.889 51.172 52.037 0.040 0.000 0.785 187 A CB -0.176 18.846 19.000 0.037 0.000 1.020 187 A HN 0.839 nan 8.150 nan 0.000 0.489 188 P HA -0.115 nan 4.420 nan 0.000 0.221 188 P C 0.499 177.813 177.300 0.024 0.000 1.145 188 P CA 1.318 64.434 63.100 0.027 0.000 0.795 188 P CB 0.191 31.905 31.700 0.024 0.000 0.775 189 E N -1.347 118.868 120.200 0.025 0.000 2.502 189 E HA -0.001 4.504 4.350 0.258 0.000 0.194 189 E C 0.711 177.327 176.600 0.027 0.000 1.062 189 E CA 0.240 56.653 56.400 0.022 0.000 0.867 189 E CB -0.408 29.304 29.700 0.020 0.000 0.888 189 E HN 0.000 nan 8.360 nan 0.000 0.510 190 R N 1.377 121.898 120.500 0.035 0.000 4.164 190 R HA 0.020 4.515 4.340 0.258 0.000 0.195 190 R C 0.971 177.296 176.300 0.042 0.000 1.712 190 R CA 0.008 56.136 56.100 0.047 0.000 1.457 190 R CB -0.688 29.656 30.300 0.073 0.000 1.387 190 R HN 0.183 nan 8.270 nan 0.000 0.785 191 V N -1.330 118.602 119.914 0.030 0.000 2.759 191 V HA -0.165 4.109 4.120 0.258 0.000 0.256 191 V C 1.550 177.659 176.094 0.025 0.000 1.080 191 V CA 1.791 64.104 62.300 0.021 0.000 1.101 191 V CB -0.360 31.472 31.823 0.014 0.000 0.698 191 V HN 0.391 nan 8.190 nan 0.000 0.477 192 D N 2.019 122.440 120.400 0.035 0.000 2.350 192 D HA -0.141 4.654 4.640 0.258 0.000 0.216 192 D C 1.972 178.303 176.300 0.051 0.000 0.968 192 D CA 1.566 55.588 54.000 0.037 0.000 0.894 192 D CB -0.158 40.664 40.800 0.037 0.000 0.909 192 D HN 0.636 nan 8.370 nan 0.000 0.520 193 V N 0.153 120.107 119.914 0.067 0.000 2.970 193 V HA -0.081 4.194 4.120 0.258 0.000 0.260 193 V C 2.338 178.462 176.094 0.051 0.000 1.100 193 V CA 0.848 63.204 62.300 0.095 0.000 1.122 193 V CB -1.160 30.732 31.823 0.115 0.000 0.721 193 V HN 0.372 nan 8.190 nan 0.000 0.483 194 I N -2.278 118.305 120.570 0.023 0.000 3.875 194 I HA 0.347 4.671 4.170 0.258 0.000 0.329 194 I C 0.015 176.134 176.117 0.003 0.000 1.295 194 I CA -0.282 61.019 61.300 0.002 0.000 1.129 194 I CB -0.408 37.580 38.000 -0.020 0.000 1.008 194 I HN 0.064 nan 8.210 nan 0.000 0.413 195 D N 2.749 123.159 120.400 0.016 0.000 2.362 195 D HA 0.133 4.928 4.640 0.258 0.000 0.242 195 D C -0.179 176.133 176.300 0.020 0.000 1.132 195 D CA 0.161 54.169 54.000 0.014 0.000 0.907 195 D CB 0.810 41.621 40.800 0.018 0.000 1.195 195 D HN 0.165 nan 8.370 nan 0.000 0.429 196 D N 0.148 120.558 120.400 0.017 0.000 2.362 196 D HA 0.206 5.001 4.640 0.258 0.000 0.242 196 D C -0.114 176.202 176.300 0.026 0.000 1.132 196 D CA 0.323 54.337 54.000 0.024 0.000 0.907 196 D CB 0.680 41.493 40.800 0.022 0.000 1.195 196 D HN 0.056 nan 8.370 nan 0.000 0.429 197 T N 0.613 115.185 114.554 0.031 0.000 2.812 197 T HA 0.550 5.054 4.350 0.258 0.000 0.282 197 T C -0.026 174.689 174.700 0.026 0.000 0.990 197 T CA -0.716 61.400 62.100 0.027 0.000 0.960 197 T CB 1.473 70.358 68.868 0.029 0.000 0.948 197 T HN 0.410 nan 8.240 nan 0.000 0.438 198 A N 1.977 124.809 122.820 0.021 0.000 2.580 198 A HA 0.461 4.936 4.320 0.258 0.000 0.244 198 A C 1.639 179.235 177.584 0.020 0.000 1.045 198 A CA 0.739 52.787 52.037 0.019 0.000 0.761 198 A CB -0.912 18.096 19.000 0.015 0.000 0.962 198 A HN 1.773 nan 8.150 nan 0.000 0.512 199 G N 1.105 109.919 108.800 0.022 0.000 2.199 199 G HA2 -0.210 3.905 3.960 0.258 0.000 0.254 199 G HA3 -0.210 3.905 3.960 0.258 0.000 0.254 199 G C 0.063 174.979 174.900 0.027 0.000 0.982 199 G CA 0.437 45.550 45.100 0.021 0.000 0.632 199 G HN 0.944 nan 8.290 nan 0.000 0.529 200 L N 0.211 121.455 121.223 0.035 0.000 2.309 200 L HA 0.575 5.069 4.340 0.258 0.000 0.282 200 L C 0.207 177.115 176.870 0.063 0.000 1.036 200 L CA -0.810 54.058 54.840 0.046 0.000 0.806 200 L CB 1.645 43.734 42.059 0.049 0.000 1.220 200 L HN -0.029 nan 8.230 nan 0.000 0.429 201 K N 3.510 123.955 120.400 0.076 0.000 2.404 201 K HA 0.450 4.924 4.320 0.258 0.000 0.257 201 K C -0.903 175.832 176.600 0.225 0.000 1.026 201 K CA -0.337 56.018 56.287 0.113 0.000 0.951 201 K CB 1.345 33.877 32.500 0.053 0.000 1.203 201 K HN 0.556 nan 8.250 nan 0.000 0.446 202 E N 1.088 121.433 120.200 0.242 0.000 2.320 202 E HA 0.502 5.006 4.350 0.258 0.000 0.264 202 E C -1.408 175.232 176.600 0.067 0.000 0.923 202 E CA -1.121 55.403 56.400 0.207 0.000 0.796 202 E CB 2.892 32.654 29.700 0.103 0.000 1.262 202 E HN 0.089 nan 8.360 nan 0.000 0.428 203 V N 0.899 120.718 119.914 -0.158 0.000 2.709 203 V HA 0.531 4.806 4.120 0.258 0.000 0.308 203 V C -1.408 174.599 176.094 -0.145 0.000 1.062 203 V CA -0.120 61.985 62.300 -0.325 0.000 0.901 203 V CB 2.187 33.501 31.823 -0.849 0.000 1.003 203 V HN 0.720 nan 8.190 nan 0.000 0.425 204 T N 7.822 122.323 114.554 -0.088 0.000 2.841 204 T HA 0.609 5.114 4.350 0.258 0.000 0.285 204 T C -0.789 173.870 174.700 -0.068 0.000 0.991 204 T CA -0.290 61.766 62.100 -0.072 0.000 0.966 204 T CB 1.100 69.944 68.868 -0.041 0.000 0.962 204 T HN 0.547 nan 8.240 nan 0.000 0.438 205 L N 2.990 124.148 121.223 -0.109 0.000 2.329 205 L HA 0.843 5.338 4.340 0.258 0.000 0.279 205 L C -0.711 176.109 176.870 -0.083 0.000 1.014 205 L CA -1.201 53.582 54.840 -0.096 0.000 0.814 205 L CB 1.783 43.634 42.059 -0.346 0.000 1.257 205 L HN 0.306 nan 8.230 nan 0.000 0.424 206 V N 1.431 121.385 119.914 0.067 0.000 2.638 206 V HA 0.666 4.941 4.120 0.258 0.000 0.306 206 V C -0.196 176.009 176.094 0.184 0.000 1.052 206 V CA -0.317 62.016 62.300 0.055 0.000 0.885 206 V CB 2.053 33.892 31.823 0.027 0.000 0.999 206 V HN 0.881 nan 8.190 nan 0.000 0.424 207 T N 2.756 117.391 114.554 0.135 0.000 2.778 207 T HA 0.467 4.972 4.350 0.258 0.000 0.293 207 T C -0.584 174.220 174.700 0.173 0.000 1.144 207 T CA -0.207 62.011 62.100 0.197 0.000 1.010 207 T CB 1.566 70.584 68.868 0.249 0.000 1.325 207 T HN 0.729 nan 8.240 nan 0.000 0.515 208 C N 1.803 121.252 119.300 0.248 0.000 2.520 208 C HA 0.445 5.059 4.460 0.258 0.000 0.376 208 C C 2.461 177.646 174.990 0.326 0.000 1.268 208 C CA 0.125 59.286 59.018 0.240 0.000 2.414 208 C CB 0.779 28.664 27.740 0.242 0.000 2.521 208 C HN 1.062 nan 8.230 nan 0.000 0.618 209 T N -1.420 113.267 114.554 0.223 0.000 3.009 209 T HA 0.081 4.586 4.350 0.258 0.000 0.258 209 T C 0.040 174.865 174.700 0.209 0.000 1.063 209 T CA 0.993 63.230 62.100 0.229 0.000 1.139 209 T CB -0.166 68.774 68.868 0.120 0.000 0.890 209 T HN 0.873 nan 8.240 nan 0.000 0.471 210 D N -0.855 119.599 120.400 0.089 0.000 2.626 210 D HA 0.328 5.122 4.640 0.258 0.000 0.278 210 D C 0.559 176.645 176.300 -0.357 0.000 1.211 210 D CA -1.079 52.791 54.000 -0.215 0.000 0.903 210 D CB 0.551 41.222 40.800 -0.216 0.000 1.408 210 D HN -0.011 nan 8.370 nan 0.000 0.454 211 I N -0.423 119.646 120.570 -0.835 0.000 2.756 211 I HA -0.146 4.179 4.170 0.258 0.000 0.262 211 I C 0.815 176.787 176.117 -0.242 0.000 1.225 211 I CA 1.054 62.007 61.300 -0.578 0.000 1.472 211 I CB 0.131 37.711 38.000 -0.700 0.000 1.094 211 I HN 0.316 nan 8.210 nan 0.000 0.454 212 E N 1.079 121.156 120.200 -0.205 0.000 2.489 212 E HA 0.234 4.739 4.350 0.258 0.000 0.193 212 E C 0.979 177.543 176.600 -0.061 0.000 1.057 212 E CA 0.666 56.997 56.400 -0.115 0.000 0.866 212 E CB 0.095 29.732 29.700 -0.105 0.000 0.916 212 E HN 0.381 nan 8.360 nan 0.000 0.500 213 A N 0.627 123.423 122.820 -0.040 0.000 2.822 213 A HA -0.282 4.193 4.320 0.258 0.000 0.287 213 A C 1.757 179.347 177.584 0.010 0.000 1.479 213 A CA 1.284 53.329 52.037 0.012 0.000 0.779 213 A CB -2.637 16.375 19.000 0.021 0.000 1.022 213 A HN 0.450 nan 8.150 nan 0.000 0.532 214 T N -3.496 111.056 114.554 -0.003 0.000 2.942 214 T HA 0.242 4.747 4.350 0.258 0.000 0.265 214 T C 0.641 175.352 174.700 0.018 0.000 1.062 214 T CA 1.540 63.640 62.100 0.000 0.000 1.139 214 T CB 0.087 68.947 68.868 -0.013 0.000 0.883 214 T HN 0.761 nan 8.240 nan 0.000 0.468 215 E N -0.454 119.764 120.200 0.031 0.000 2.446 215 E HA 0.634 5.139 4.350 0.258 0.000 0.267 215 E C -1.036 175.595 176.600 0.051 0.000 0.955 215 E CA -1.236 55.187 56.400 0.039 0.000 0.842 215 E CB 1.450 31.174 29.700 0.040 0.000 1.504 215 E HN -0.055 nan 8.360 nan 0.000 0.438 216 R N 0.808 121.331 120.500 0.038 0.000 2.628 216 R HA 0.501 4.996 4.340 0.258 0.000 0.288 216 R C -0.767 175.523 176.300 -0.016 0.000 0.980 216 R CA -0.651 55.466 56.100 0.028 0.000 0.891 216 R CB 1.142 31.447 30.300 0.008 0.000 1.188 216 R HN 0.502 nan 8.270 nan 0.000 0.450 217 I N 3.990 124.552 120.570 -0.013 0.000 2.395 217 I HA 0.249 4.574 4.170 0.258 0.000 0.289 217 I C 0.237 176.244 176.117 -0.182 0.000 1.023 217 I CA -0.268 60.980 61.300 -0.086 0.000 1.350 217 I CB 0.669 38.642 38.000 -0.044 0.000 1.409 217 I HN 0.185 nan 8.210 nan 0.000 0.507 218 I N 7.328 127.678 120.570 -0.367 0.000 2.436 218 I HA 0.414 4.739 4.170 0.258 0.000 0.289 218 I C -0.283 175.550 176.117 -0.473 0.000 1.010 218 I CA -0.735 60.261 61.300 -0.506 0.000 1.098 218 I CB 1.665 39.105 38.000 -0.933 0.000 1.266 218 I HN 0.139 nan 8.210 nan 0.000 0.434 219 V N 6.690 126.427 119.914 -0.295 0.000 2.483 219 V HA 0.431 4.706 4.120 0.258 0.000 0.297 219 V C -0.043 175.974 176.094 -0.127 0.000 1.027 219 V CA -0.789 61.395 62.300 -0.193 0.000 0.855 219 V CB 2.194 33.889 31.823 -0.213 0.000 0.995 219 V HN 0.624 nan 8.190 nan 0.000 0.424 220 K N 2.904 123.284 120.400 -0.033 0.000 2.270 220 K HA 0.801 5.276 4.320 0.258 0.000 0.255 220 K C 0.003 176.612 176.600 0.015 0.000 0.936 220 K CA -0.519 55.774 56.287 0.010 0.000 0.809 220 K CB 2.640 35.204 32.500 0.106 0.000 1.131 220 K HN 0.855 nan 8.250 nan 0.000 0.427 221 G N 1.150 109.954 108.800 0.008 0.000 2.605 221 G HA2 0.447 4.561 3.960 0.258 0.000 0.296 221 G HA3 0.447 4.561 3.960 0.258 0.000 0.296 221 G C -1.580 173.425 174.900 0.175 0.000 1.304 221 G CA -0.302 44.838 45.100 0.066 0.000 0.941 221 G HN 0.449 nan 8.290 nan 0.000 0.475 222 E N -0.094 120.233 120.200 0.212 0.000 2.248 222 E HA 0.535 5.039 4.350 0.258 0.000 0.267 222 E C -0.933 175.739 176.600 0.120 0.000 0.877 222 E CA -0.769 55.751 56.400 0.200 0.000 0.759 222 E CB 1.872 31.625 29.700 0.088 0.000 1.182 222 E HN 0.387 nan 8.360 nan 0.000 0.418 223 L N 4.383 125.578 121.223 -0.048 0.000 2.455 223 L HA 0.215 4.709 4.340 0.258 0.000 0.272 223 L C 0.781 177.528 176.870 -0.205 0.000 1.174 223 L CA 0.908 55.472 54.840 -0.460 0.000 0.869 223 L CB 0.429 42.178 42.059 -0.516 0.000 1.130 223 L HN 0.782 nan 8.230 nan 0.000 0.474 224 K N 1.521 121.803 120.400 -0.197 0.000 2.399 224 K HA 0.294 4.769 4.320 0.258 0.000 0.196 224 K C 0.376 176.937 176.600 -0.065 0.000 1.117 224 K CA 0.070 56.302 56.287 -0.091 0.000 0.965 224 K CB 0.441 32.912 32.500 -0.048 0.000 0.983 224 K HN 0.541 nan 8.250 nan 0.000 0.531 225 T N 0.246 114.747 114.554 -0.088 0.000 2.733 225 T HA 0.199 4.704 4.350 0.258 0.000 0.312 225 T C -2.397 172.232 174.700 -0.118 0.000 1.590 225 T CA -0.827 61.253 62.100 -0.034 0.000 1.005 225 T CB 1.689 70.606 68.868 0.082 0.000 1.528 225 T HN 0.429 nan 8.240 nan 0.000 0.496 226 E N 1.255 121.381 120.200 -0.123 0.000 2.390 226 E HA 0.688 5.193 4.350 0.258 0.000 0.277 226 E C -1.826 174.622 176.600 -0.253 0.000 0.939 226 E CA -0.953 55.211 56.400 -0.393 0.000 0.769 226 E CB 2.156 31.646 29.700 -0.350 0.000 1.251 226 E HN 0.748 nan 8.360 nan 0.000 0.450 227 Y N -1.520 118.644 120.300 -0.227 0.000 2.656 227 Y HA 0.428 5.133 4.550 0.257 0.000 0.334 227 Y C -1.148 174.649 175.900 -0.172 0.000 1.179 227 Y CA -1.522 56.483 58.100 -0.159 0.000 1.050 227 Y CB 0.498 38.891 38.460 -0.111 0.000 1.308 227 Y HN 0.239 nan 8.280 nan 0.000 0.456 228 D N 1.340 121.803 120.400 0.105 0.000 2.414 228 D HA 0.010 4.804 4.640 0.258 0.000 0.242 228 D C 0.513 176.891 176.300 0.130 0.000 1.129 228 D CA 0.072 54.114 54.000 0.070 0.000 0.885 228 D CB 0.699 41.535 40.800 0.060 0.000 1.198 228 D HN 0.653 nan 8.370 nan 0.000 0.437 229 F N 2.055 121.985 119.950 -0.033 0.000 2.091 229 F HA -0.270 4.405 4.527 0.247 0.000 0.299 229 F C 1.866 177.664 175.800 -0.004 0.000 1.103 229 F CA 1.884 59.859 58.000 -0.042 0.000 1.228 229 F CB 0.014 38.947 39.000 -0.110 0.000 0.984 229 F HN 0.347 nan 8.300 nan 0.000 0.477 230 D N -0.682 119.864 120.400 0.243 0.000 2.378 230 D HA -0.117 4.677 4.640 0.258 0.000 0.227 230 D C 0.881 177.208 176.300 0.045 0.000 1.012 230 D CA 0.838 54.924 54.000 0.144 0.000 0.905 230 D CB -0.694 40.169 40.800 0.104 0.000 0.895 230 D HN 0.363 nan 8.370 nan 0.000 0.532 231 K N -0.481 119.926 120.400 0.012 0.000 2.533 231 K HA 0.412 4.887 4.320 0.258 0.000 0.202 231 K C 0.109 176.609 176.600 -0.167 0.000 1.096 231 K CA -0.329 55.927 56.287 -0.052 0.000 1.056 231 K CB 1.491 33.974 32.500 -0.028 0.000 0.890 231 K HN 0.113 nan 8.250 nan 0.000 0.552 232 A N 2.656 125.375 122.820 -0.169 0.000 2.425 232 A HA 0.321 4.795 4.320 0.258 0.000 0.242 232 A C -2.265 175.138 177.584 -0.302 0.000 1.077 232 A CA -0.865 50.988 52.037 -0.307 0.000 0.781 232 A CB -0.239 18.644 19.000 -0.195 0.000 1.020 232 A HN -0.051 nan 8.150 nan 0.000 0.494 233 P HA 0.220 nan 4.420 nan 0.000 0.270 233 P C 0.765 177.970 177.300 -0.158 0.000 1.223 233 P CA 0.560 63.526 63.100 -0.223 0.000 0.785 233 P CB 0.647 32.226 31.700 -0.202 0.000 0.923 234 A N 2.439 125.192 122.820 -0.113 0.000 1.933 234 A HA -0.193 4.282 4.320 0.258 0.000 0.218 234 A C 1.652 179.187 177.584 -0.081 0.000 1.175 234 A CA 1.837 53.825 52.037 -0.081 0.000 0.628 234 A CB -1.203 17.763 19.000 -0.056 0.000 0.814 234 A HN 0.697 nan 8.150 nan 0.000 0.444 235 D N 0.049 120.394 120.400 -0.090 0.000 2.178 235 D HA -0.114 4.680 4.640 0.258 0.000 0.201 235 D C 1.779 177.987 176.300 -0.154 0.000 0.980 235 D CA 1.564 55.508 54.000 -0.094 0.000 0.842 235 D CB -0.507 40.250 40.800 -0.072 0.000 0.948 235 D HN 0.308 nan 8.370 nan 0.000 0.472 236 V N 1.300 121.091 119.914 -0.205 0.000 2.407 236 V HA -0.151 4.124 4.120 0.258 0.000 0.245 236 V C 2.780 178.792 176.094 -0.137 0.000 1.041 236 V CA 0.753 62.856 62.300 -0.327 0.000 1.040 236 V CB -0.484 31.116 31.823 -0.372 0.000 0.671 236 V HN 0.133 nan 8.190 nan 0.000 0.455 237 L N 0.167 121.328 121.223 -0.104 0.000 2.079 237 L HA -0.225 4.269 4.340 0.258 0.000 0.210 237 L C 2.559 179.457 176.870 0.047 0.000 1.081 237 L CA 1.908 56.735 54.840 -0.021 0.000 0.752 237 L CB -0.623 41.415 42.059 -0.035 0.000 0.896 237 L HN 0.321 nan 8.230 nan 0.000 0.433 238 K N 0.382 120.775 120.400 -0.013 0.000 2.147 238 K HA -0.175 4.299 4.320 0.258 0.000 0.205 238 K C 2.095 178.673 176.600 -0.036 0.000 1.049 238 K CA 1.227 57.512 56.287 -0.003 0.000 0.936 238 K CB -0.022 32.456 32.500 -0.036 0.000 0.722 238 K HN 0.285 nan 8.250 nan 0.000 0.446 239 A N 0.054 122.804 122.820 -0.117 0.000 1.897 239 A HA -0.035 4.439 4.320 0.258 0.000 0.215 239 A C 1.810 179.292 177.584 -0.171 0.000 1.181 239 A CA 0.997 52.895 52.037 -0.232 0.000 0.620 239 A CB -0.511 18.259 19.000 -0.383 0.000 0.821 239 A HN 0.345 nan 8.150 nan 0.000 0.443 240 F N -0.055 119.915 119.950 0.034 0.000 2.317 240 F HA 0.079 4.783 4.527 0.295 0.000 0.293 240 F C 0.561 176.464 175.800 0.171 0.000 1.085 240 F CA 0.364 58.453 58.000 0.148 0.000 1.390 240 F CB 0.105 39.234 39.000 0.216 0.000 1.077 240 F HN 0.066 nan 8.300 nan 0.000 0.517 241 N N 0.909 119.813 118.700 0.340 0.000 3.188 241 N HA 0.055 4.950 4.740 0.258 0.000 0.279 241 N C -0.941 174.684 175.510 0.192 0.000 1.213 241 N CA 0.327 53.514 53.050 0.228 0.000 1.138 241 N CB -0.519 38.085 38.487 0.195 0.000 1.417 241 N HN 0.305 nan 8.380 nan 0.000 0.526 242 H N -1.000 118.084 119.070 0.024 0.000 3.037 242 H HA 0.147 4.855 4.556 0.253 0.000 0.336 242 H C -0.584 174.703 175.328 -0.068 0.000 1.323 242 H CA -0.494 55.549 56.048 -0.008 0.000 1.159 242 H CB 1.502 31.273 29.762 0.015 0.000 1.882 242 H HN 0.296 nan 8.280 nan 0.000 0.535 243 S N 1.832 117.263 115.700 -0.447 0.000 2.566 243 S HA 0.077 4.701 4.470 0.258 0.000 0.280 243 S C -0.195 174.443 174.600 0.063 0.000 1.343 243 S CA -0.253 57.806 58.200 -0.235 0.000 1.036 243 S CB 0.058 63.116 63.200 -0.236 0.000 0.866 243 S HN 0.404 nan 8.310 nan 0.000 0.526 244 Y N 1.480 121.837 120.300 0.095 0.000 2.304 244 Y HA 0.189 4.896 4.550 0.260 0.000 0.327 244 Y C 1.444 177.413 175.900 0.116 0.000 1.209 244 Y CA -0.864 57.310 58.100 0.123 0.000 1.299 244 Y CB 0.640 39.167 38.460 0.112 0.000 1.249 244 Y HN 0.782 nan 8.280 nan 0.000 0.519 245 N N 3.104 121.979 118.700 0.291 0.000 3.303 245 N HA 0.015 4.909 4.740 0.258 0.000 0.304 245 N C -0.719 174.875 175.510 0.140 0.000 1.302 245 N CA -0.074 53.085 53.050 0.182 0.000 1.213 245 N CB -0.055 38.516 38.487 0.140 0.000 1.481 245 N HN 0.738 nan 8.380 nan 0.000 0.546 246 Q N -0.265 119.633 119.800 0.164 0.000 2.318 246 Q HA 0.315 4.809 4.340 0.258 0.000 0.222 246 Q C -0.040 176.012 176.000 0.087 0.000 1.003 246 Q CA -0.857 55.026 55.803 0.134 0.000 0.936 246 Q CB 1.541 30.407 28.738 0.214 0.000 1.204 246 Q HN 0.155 nan 8.270 nan 0.000 0.524 247 V N 1.458 121.400 119.914 0.047 0.000 2.599 247 V HA 0.071 4.346 4.120 0.258 0.000 0.300 247 V C 0.084 176.207 176.094 0.049 0.000 1.034 247 V CA 0.504 62.818 62.300 0.022 0.000 1.115 247 V CB 0.892 32.694 31.823 -0.036 0.000 0.934 247 V HN 0.644 nan 8.190 nan 0.000 0.485 248 S N 3.432 119.158 115.700 0.044 0.000 2.575 248 S HA 0.769 5.393 4.470 0.258 0.000 0.278 248 S C -0.664 173.957 174.600 0.036 0.000 1.139 248 S CA 0.073 58.303 58.200 0.049 0.000 0.954 248 S CB 1.803 65.035 63.200 0.054 0.000 1.054 248 S HN 1.087 nan 8.310 nan 0.000 0.483 249 T N 0.000 114.575 114.554 0.034 0.000 3.816 249 T HA 0.000 4.505 4.350 0.258 0.000 0.228 249 T CA 0.000 62.116 62.100 0.027 0.000 1.349 249 T CB 0.000 68.881 68.868 0.022 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658