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 1s57_1_E DATA FIRST_RESID 83 DATA SEQUENCE VEETYIMVKP DGIQRGLVGE IISRFEKKGF KLIGLKMFQC PKELAEEHYK DATA SEQUENCE DLSAKSFFPN LIEYITSGPV VCMAWEGVGV VASARKLIGK TDPLQAEPGT DATA SEQUENCE IRGDLAVQTG RNIVHGSDSP ENGKREIGLW FKEGELCKWD SALATWLRE 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.084 176.094 -0.017 0.000 1.182 83 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 83 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 84 E N 2.626 122.820 120.200 -0.010 0.000 2.452 84 E HA 0.212 4.563 4.350 0.001 0.000 0.261 84 E C -0.474 176.107 176.600 -0.032 0.000 0.987 84 E CA 0.314 56.703 56.400 -0.018 0.000 0.926 84 E CB 0.670 30.359 29.700 -0.019 0.000 0.934 84 E HN 0.678 nan 8.360 nan 0.000 0.452 85 E N 2.203 122.384 120.200 -0.032 0.000 2.312 85 E HA 0.402 4.752 4.350 0.001 0.000 0.267 85 E C -1.026 175.560 176.600 -0.022 0.000 0.894 85 E CA -0.891 55.489 56.400 -0.033 0.000 0.773 85 E CB 2.329 32.012 29.700 -0.029 0.000 1.241 85 E HN 0.368 nan 8.360 nan 0.000 0.432 86 T N 0.551 115.096 114.554 -0.016 0.000 2.900 86 T HA 0.329 4.680 4.350 0.001 0.000 0.303 86 T C -2.000 172.753 174.700 0.088 0.000 1.142 86 T CA -0.562 61.540 62.100 0.004 0.000 1.007 86 T CB 0.823 69.627 68.868 -0.107 0.000 1.156 86 T HN 0.433 nan 8.240 nan 0.000 0.490 87 Y N 4.307 124.608 120.300 0.001 0.000 2.341 87 Y HA 0.716 5.267 4.550 0.000 0.000 0.340 87 Y C -0.797 175.084 175.900 -0.032 0.000 0.997 87 Y CA -1.168 56.961 58.100 0.048 0.000 1.149 87 Y CB 0.419 38.951 38.460 0.120 0.000 1.171 87 Y HN 0.516 nan 8.280 nan 0.000 0.494 88 I N 8.123 128.321 120.570 -0.620 0.000 2.465 88 I HA 0.434 4.604 4.170 0.001 0.000 0.291 88 I C -0.797 174.881 176.117 -0.731 0.000 1.014 88 I CA -0.892 60.060 61.300 -0.580 0.000 1.093 88 I CB 1.993 39.714 38.000 -0.466 0.000 1.267 88 I HN 0.640 nan 8.210 nan 0.000 0.431 89 M N 6.778 126.052 119.600 -0.544 0.000 2.263 89 M HA 0.493 4.974 4.480 0.001 0.000 0.295 89 M C -1.753 174.443 176.300 -0.173 0.000 1.028 89 M CA -0.635 54.400 55.300 -0.442 0.000 0.921 89 M CB 2.027 34.269 32.600 -0.597 0.000 1.601 89 M HN 0.283 nan 8.290 nan 0.000 0.440 90 V N 5.573 125.424 119.914 -0.105 0.000 2.488 90 V HA 0.268 4.388 4.120 0.001 0.000 0.277 90 V C 0.249 176.310 176.094 -0.054 0.000 1.046 90 V CA -0.344 61.940 62.300 -0.027 0.000 0.986 90 V CB 0.872 32.703 31.823 0.014 0.000 0.989 90 V HN 0.846 nan 8.190 nan 0.000 0.475 91 K N 5.533 125.914 120.400 -0.032 0.000 2.120 91 K HA 0.246 4.566 4.320 0.001 0.000 0.245 91 K C -1.613 174.951 176.600 -0.061 0.000 1.024 91 K CA -1.390 54.840 56.287 -0.096 0.000 0.906 91 K CB 0.271 32.718 32.500 -0.088 0.000 1.051 91 K HN 0.271 nan 8.250 nan 0.000 0.491 92 P HA -0.261 nan 4.420 nan 0.000 0.217 92 P C 0.524 177.856 177.300 0.054 0.000 1.151 92 P CA 1.575 64.656 63.100 -0.031 0.000 0.849 92 P CB 0.047 31.714 31.700 -0.055 0.000 0.787 93 D N -1.338 119.143 120.400 0.135 0.000 2.219 93 D HA -0.083 4.557 4.640 0.001 0.000 0.205 93 D C 2.135 178.488 176.300 0.087 0.000 0.970 93 D CA 1.528 55.612 54.000 0.141 0.000 0.851 93 D CB -1.459 39.463 40.800 0.204 0.000 0.943 93 D HN 0.171 nan 8.370 nan 0.000 0.488 94 G N 0.665 109.510 108.800 0.075 0.000 2.408 94 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 94 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 94 G C 1.661 176.587 174.900 0.043 0.000 1.150 94 G CA 0.507 45.640 45.100 0.056 0.000 0.776 94 G HN 0.207 nan 8.290 nan 0.000 0.542 95 I N 0.562 121.154 120.570 0.036 0.000 2.202 95 I HA -0.108 4.062 4.170 0.001 0.000 0.242 95 I C 2.829 178.965 176.117 0.031 0.000 1.091 95 I CA 0.929 62.248 61.300 0.031 0.000 1.368 95 I CB -0.320 37.694 38.000 0.023 0.000 1.058 95 I HN 0.088 nan 8.210 nan 0.000 0.410 96 Q N 0.345 120.166 119.800 0.035 0.000 2.170 96 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 96 Q C 2.087 178.105 176.000 0.031 0.000 0.976 96 Q CA 1.272 57.094 55.803 0.033 0.000 0.858 96 Q CB -0.211 28.551 28.738 0.040 0.000 0.907 96 Q HN 0.526 nan 8.270 nan 0.000 0.433 97 R N -0.689 119.832 120.500 0.034 0.000 2.317 97 R HA 0.142 4.482 4.340 0.001 0.000 0.208 97 R C 0.735 177.050 176.300 0.026 0.000 0.914 97 R CA 0.452 56.569 56.100 0.029 0.000 1.060 97 R CB 0.358 30.677 30.300 0.031 0.000 1.015 97 R HN 0.253 nan 8.270 nan 0.000 0.498 98 G N 1.634 110.451 108.800 0.027 0.000 2.295 98 G HA2 -0.244 3.716 3.960 0.001 0.000 0.287 98 G HA3 -0.244 3.716 3.960 0.001 0.000 0.287 98 G C 0.302 175.219 174.900 0.028 0.000 1.055 98 G CA -0.034 45.082 45.100 0.026 0.000 0.922 98 G HN 0.330 nan 8.290 nan 0.000 0.503 99 L N -0.593 120.650 121.223 0.033 0.000 2.728 99 L HA 0.160 4.500 4.340 0.001 0.000 0.238 99 L C 2.465 179.362 176.870 0.046 0.000 1.143 99 L CA -0.260 54.601 54.840 0.034 0.000 0.937 99 L CB 0.281 42.359 42.059 0.033 0.000 1.225 99 L HN 0.211 nan 8.230 nan 0.000 0.507 100 V N 0.934 120.879 119.914 0.051 0.000 2.233 100 V HA -0.254 3.866 4.120 0.001 0.000 0.247 100 V C 2.633 178.777 176.094 0.083 0.000 1.050 100 V CA 2.478 64.819 62.300 0.068 0.000 1.010 100 V CB -1.082 30.777 31.823 0.061 0.000 0.637 100 V HN 0.595 nan 8.190 nan 0.000 0.444 101 G N -1.161 107.680 108.800 0.068 0.000 2.418 101 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 101 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 101 G C 1.547 176.488 174.900 0.069 0.000 1.158 101 G CA 0.983 46.127 45.100 0.073 0.000 0.771 101 G HN 0.568 nan 8.290 nan 0.000 0.545 102 E N -0.125 120.102 120.200 0.045 0.000 2.085 102 E HA -0.102 4.248 4.350 0.001 0.000 0.194 102 E C 2.508 179.117 176.600 0.014 0.000 0.994 102 E CA 0.764 57.177 56.400 0.022 0.000 0.801 102 E CB -0.156 29.548 29.700 0.008 0.000 0.743 102 E HN 0.537 nan 8.360 nan 0.000 0.453 103 I N 0.588 121.185 120.570 0.044 0.000 2.202 103 I HA -0.270 3.901 4.170 0.001 0.000 0.242 103 I C 2.325 178.526 176.117 0.139 0.000 1.091 103 I CA 0.833 62.168 61.300 0.058 0.000 1.368 103 I CB -0.175 37.893 38.000 0.113 0.000 1.058 103 I HN 0.187 nan 8.210 nan 0.000 0.410 104 I N 0.142 120.842 120.570 0.217 0.000 2.163 104 I HA -0.310 3.860 4.170 0.001 0.000 0.243 104 I C 2.633 178.910 176.117 0.266 0.000 1.085 104 I CA 1.335 62.852 61.300 0.361 0.000 1.347 104 I CB -0.342 37.858 38.000 0.333 0.000 1.044 104 I HN 0.148 nan 8.210 nan 0.000 0.408 105 S N 0.332 116.115 115.700 0.139 0.000 2.383 105 S HA -0.168 4.303 4.470 0.001 0.000 0.229 105 S C 2.032 176.622 174.600 -0.016 0.000 1.030 105 S CA 1.132 59.380 58.200 0.081 0.000 1.002 105 S CB -0.279 62.945 63.200 0.040 0.000 0.829 105 S HN 0.356 nan 8.310 nan 0.000 0.467 106 R N -0.097 120.320 120.500 -0.139 0.000 2.091 106 R HA -0.077 4.263 4.340 0.001 0.000 0.238 106 R C 1.840 177.870 176.300 -0.450 0.000 1.136 106 R CA 1.395 57.290 56.100 -0.340 0.000 0.959 106 R CB -0.529 29.452 30.300 -0.532 0.000 0.856 106 R HN 0.429 nan 8.270 nan 0.000 0.437 107 F N 0.882 120.679 119.950 -0.255 0.000 2.293 107 F HA 0.002 4.529 4.527 0.000 0.000 0.297 107 F C 2.338 178.019 175.800 -0.198 0.000 1.089 107 F CA 0.721 58.440 58.000 -0.468 0.000 1.377 107 F CB -0.267 37.886 39.000 -1.411 0.000 1.051 107 F HN 0.011 nan 8.300 nan 0.000 0.511 108 E N 0.544 120.859 120.200 0.191 0.000 2.051 108 E HA -0.202 4.148 4.350 0.001 0.000 0.192 108 E C 2.067 178.763 176.600 0.160 0.000 0.991 108 E CA 1.202 57.809 56.400 0.344 0.000 0.799 108 E CB -0.124 29.776 29.700 0.333 0.000 0.748 108 E HN 0.377 nan 8.360 nan 0.000 0.449 109 K N 0.733 121.168 120.400 0.058 0.000 2.147 109 K HA -0.173 4.147 4.320 0.001 0.000 0.205 109 K C 2.107 178.680 176.600 -0.045 0.000 1.049 109 K CA 0.994 57.282 56.287 0.003 0.000 0.936 109 K CB -0.066 32.416 32.500 -0.030 0.000 0.722 109 K HN -0.135 nan 8.250 nan 0.000 0.446 110 K N 0.151 120.501 120.400 -0.084 0.000 2.097 110 K HA -0.137 4.183 4.320 0.001 0.000 0.206 110 K C 1.073 177.515 176.600 -0.263 0.000 1.049 110 K CA 1.863 58.052 56.287 -0.164 0.000 0.933 110 K CB -0.048 32.369 32.500 -0.139 0.000 0.717 110 K HN 0.304 nan 8.250 nan 0.000 0.442 111 G N -2.068 106.627 108.800 -0.175 0.000 2.183 111 G HA2 -0.141 3.819 3.960 0.001 0.000 0.168 111 G HA3 -0.141 3.819 3.960 0.001 0.000 0.168 111 G C -0.165 174.638 174.900 -0.162 0.000 1.008 111 G CA -0.206 44.787 45.100 -0.178 0.000 0.677 111 G HN 0.114 nan 8.290 nan 0.000 0.498 112 F N 0.921 120.993 119.950 0.203 0.000 2.370 112 F HA 0.645 5.173 4.527 0.001 0.000 0.319 112 F C 0.869 176.924 175.800 0.425 0.000 1.129 112 F CA -0.703 57.465 58.000 0.280 0.000 1.109 112 F CB 1.052 40.233 39.000 0.302 0.000 1.262 112 F HN -0.013 nan 8.300 nan 0.000 0.534 113 K N 2.073 122.775 120.400 0.504 0.000 2.240 113 K HA 0.443 4.763 4.320 0.001 0.000 0.271 113 K C -1.216 175.435 176.600 0.084 0.000 1.018 113 K CA -0.837 55.577 56.287 0.211 0.000 0.874 113 K CB 0.832 33.221 32.500 -0.185 0.000 1.098 113 K HN 0.540 nan 8.250 nan 0.000 0.458 114 L N 7.551 128.704 121.223 -0.117 0.000 2.369 114 L HA 0.225 4.566 4.340 0.001 0.000 0.279 114 L C 0.236 177.026 176.870 -0.133 0.000 1.108 114 L CA 0.485 54.882 54.840 -0.738 0.000 0.852 114 L CB 0.434 41.992 42.059 -0.836 0.000 1.169 114 L HN 0.802 nan 8.230 nan 0.000 0.452 115 I N 1.622 122.034 120.570 -0.262 0.000 4.240 115 I HA 0.610 4.781 4.170 0.001 0.000 0.331 115 I C 0.542 176.518 176.117 -0.234 0.000 1.381 115 I CA -0.082 61.168 61.300 -0.083 0.000 1.136 115 I CB 0.426 38.366 38.000 -0.099 0.000 1.137 115 I HN 0.619 nan 8.210 nan 0.000 0.411 116 G N 2.212 110.788 108.800 -0.374 0.000 2.760 116 G HA2 0.628 4.589 3.960 0.001 0.000 0.296 116 G HA3 0.628 4.589 3.960 0.001 0.000 0.296 116 G C -2.106 172.713 174.900 -0.134 0.000 1.427 116 G CA -0.461 44.377 45.100 -0.436 0.000 1.109 116 G HN 0.101 nan 8.290 nan 0.000 0.553 117 L N 1.415 122.723 121.223 0.141 0.000 2.549 117 L HA 0.907 5.247 4.340 0.001 0.000 0.259 117 L C -1.243 175.750 176.870 0.206 0.000 0.934 117 L CA -0.650 54.301 54.840 0.184 0.000 0.865 117 L CB 2.144 44.218 42.059 0.024 0.000 1.352 117 L HN 0.893 nan 8.230 nan 0.000 0.410 118 K N 4.009 124.499 120.400 0.150 0.000 2.600 118 K HA 0.426 4.746 4.320 0.001 0.000 0.262 118 K C -1.705 174.946 176.600 0.084 0.000 0.935 118 K CA -0.835 55.506 56.287 0.090 0.000 0.866 118 K CB 1.309 33.838 32.500 0.049 0.000 1.354 118 K HN 0.697 nan 8.250 nan 0.000 0.419 119 M N 3.776 123.436 119.600 0.100 0.000 2.211 119 M HA 0.496 4.976 4.480 0.001 0.000 0.356 119 M C -1.655 174.773 176.300 0.212 0.000 1.216 119 M CA -0.282 55.087 55.300 0.115 0.000 1.134 119 M CB 0.487 33.135 32.600 0.080 0.000 1.564 119 M HN 0.715 nan 8.290 nan 0.000 0.463 120 F N 3.533 123.485 119.950 0.004 0.000 2.608 120 F HA 0.375 4.903 4.527 0.001 0.000 0.309 120 F C -1.379 174.442 175.800 0.036 0.000 1.103 120 F CA -0.679 57.333 58.000 0.020 0.000 0.954 120 F CB 1.697 40.718 39.000 0.034 0.000 1.267 120 F HN 0.556 nan 8.300 nan 0.000 0.444 121 Q N 5.152 124.544 119.800 -0.679 0.000 2.398 121 Q HA 0.324 4.664 4.340 0.001 0.000 0.251 121 Q C -1.056 174.334 176.000 -1.017 0.000 0.999 121 Q CA -0.256 55.199 55.803 -0.579 0.000 0.874 121 Q CB 0.689 29.222 28.738 -0.342 0.000 1.215 121 Q HN 0.797 nan 8.270 nan 0.000 0.470 122 C N 8.330 127.269 119.300 -0.603 0.000 2.627 122 C HA 0.494 4.954 4.460 0.001 0.000 0.404 122 C C -1.968 172.869 174.990 -0.255 0.000 1.340 122 C CA -1.453 57.334 59.018 -0.385 0.000 1.758 122 C CB -0.310 27.483 27.740 0.088 0.000 2.501 122 C HN 0.738 nan 8.230 nan 0.000 0.588 123 P HA 0.169 nan 4.420 nan 0.000 0.274 123 P C 0.319 177.564 177.300 -0.093 0.000 1.231 123 P CA -0.079 62.940 63.100 -0.135 0.000 0.790 123 P CB 0.700 32.341 31.700 -0.099 0.000 0.951 124 K N 1.753 122.116 120.400 -0.062 0.000 2.034 124 K HA -0.218 4.102 4.320 0.001 0.000 0.214 124 K C 1.828 178.414 176.600 -0.023 0.000 1.051 124 K CA 1.817 58.082 56.287 -0.036 0.000 0.931 124 K CB -0.686 31.801 32.500 -0.022 0.000 0.715 124 K HN 0.606 nan 8.250 nan 0.000 0.446 125 E N 0.565 120.749 120.200 -0.025 0.000 2.118 125 E HA -0.193 4.157 4.350 0.001 0.000 0.195 125 E C 1.979 178.551 176.600 -0.047 0.000 0.992 125 E CA 0.795 57.187 56.400 -0.015 0.000 0.804 125 E CB -0.021 29.666 29.700 -0.021 0.000 0.741 125 E HN 0.087 nan 8.360 nan 0.000 0.458 126 L N 0.469 121.625 121.223 -0.112 0.000 2.109 126 L HA -0.008 4.333 4.340 0.001 0.000 0.207 126 L C 2.130 178.848 176.870 -0.253 0.000 1.086 126 L CA 1.926 56.625 54.840 -0.235 0.000 0.760 126 L CB -0.626 41.234 42.059 -0.331 0.000 0.910 126 L HN 0.141 nan 8.230 nan 0.000 0.437 127 A N -0.494 122.245 122.820 -0.135 0.000 1.877 127 A HA -0.220 4.100 4.320 0.001 0.000 0.216 127 A C 2.131 179.801 177.584 0.144 0.000 1.186 127 A CA 1.777 53.818 52.037 0.006 0.000 0.620 127 A CB -0.651 18.386 19.000 0.062 0.000 0.822 127 A HN 0.587 nan 8.150 nan 0.000 0.443 128 E N -0.609 119.677 120.200 0.143 0.000 2.153 128 E HA -0.185 4.165 4.350 0.001 0.000 0.194 128 E C 1.993 178.769 176.600 0.293 0.000 0.988 128 E CA 0.952 57.560 56.400 0.347 0.000 0.811 128 E CB -0.062 29.842 29.700 0.339 0.000 0.746 128 E HN 0.522 nan 8.360 nan 0.000 0.466 129 E N 0.501 120.766 120.200 0.108 0.000 2.047 129 E HA -0.191 4.159 4.350 0.001 0.000 0.191 129 E C 1.948 178.568 176.600 0.035 0.000 0.987 129 E CA 1.112 57.532 56.400 0.034 0.000 0.799 129 E CB -0.185 29.476 29.700 -0.066 0.000 0.752 129 E HN 0.334 nan 8.360 nan 0.000 0.449 130 H N -0.806 118.192 119.070 -0.120 0.000 2.352 130 H HA -0.162 4.394 4.556 0.000 0.000 0.299 130 H C 0.393 175.642 175.328 -0.132 0.000 1.097 130 H CA 1.673 57.622 56.048 -0.165 0.000 1.311 130 H CB -0.162 29.465 29.762 -0.226 0.000 1.377 130 H HN 0.087 nan 8.280 nan 0.000 0.504 131 Y N 0.991 121.397 120.300 0.176 0.000 2.867 131 Y HA 0.201 4.751 4.550 0.001 0.000 0.351 131 Y C 1.736 177.786 175.900 0.250 0.000 1.046 131 Y CA -0.398 57.830 58.100 0.212 0.000 1.520 131 Y CB -0.178 38.517 38.460 0.391 0.000 1.337 131 Y HN 0.179 nan 8.280 nan 0.000 0.525 132 K N 1.198 121.716 120.400 0.197 0.000 1.987 132 K HA -0.226 4.094 4.320 0.001 0.000 0.216 132 K C 1.566 178.183 176.600 0.027 0.000 1.051 132 K CA 2.271 58.612 56.287 0.091 0.000 0.942 132 K CB -0.132 32.388 32.500 0.033 0.000 0.722 132 K HN 0.526 nan 8.250 nan 0.000 0.444 133 D N 0.392 120.821 120.400 0.048 0.000 2.384 133 D HA -0.169 4.471 4.640 0.001 0.000 0.222 133 D C 1.318 177.627 176.300 0.015 0.000 0.976 133 D CA 0.790 54.803 54.000 0.022 0.000 0.915 133 D CB -0.028 40.799 40.800 0.046 0.000 0.896 133 D HN 0.358 nan 8.370 nan 0.000 0.523 134 L N 0.933 122.191 121.223 0.057 0.000 2.857 134 L HA 0.088 4.428 4.340 0.001 0.000 0.249 134 L C 2.046 178.754 176.870 -0.270 0.000 1.172 134 L CA 0.014 54.878 54.840 0.040 0.000 0.980 134 L CB 0.275 42.516 42.059 0.304 0.000 1.299 134 L HN -0.051 nan 8.230 nan 0.000 0.535 135 S N 0.322 115.642 115.700 -0.634 0.000 2.442 135 S HA -0.141 4.329 4.470 0.001 0.000 0.236 135 S C 1.823 175.945 174.600 -0.796 0.000 1.007 135 S CA 0.967 58.305 58.200 -1.436 0.000 0.965 135 S CB -0.093 62.572 63.200 -0.891 0.000 0.773 135 S HN 0.390 nan 8.310 nan 0.000 0.504 136 A N 0.809 123.375 122.820 -0.423 0.000 2.238 136 A HA 0.278 4.598 4.320 0.001 0.000 0.210 136 A C 0.808 178.239 177.584 -0.255 0.000 1.179 136 A CA -0.197 51.679 52.037 -0.269 0.000 0.827 136 A CB 0.003 18.895 19.000 -0.181 0.000 0.856 136 A HN 0.253 nan 8.150 nan 0.000 0.488 137 K N 0.227 120.425 120.400 -0.337 0.000 2.258 137 K HA 0.127 4.447 4.320 0.001 0.000 0.264 137 K C 1.155 177.483 176.600 -0.455 0.000 1.007 137 K CA 0.275 56.239 56.287 -0.537 0.000 0.941 137 K CB 1.031 32.898 32.500 -1.054 0.000 0.966 137 K HN 0.173 nan 8.250 nan 0.000 0.480 138 S N 1.307 116.730 115.700 -0.462 0.000 2.402 138 S HA -0.119 4.351 4.470 0.001 0.000 0.229 138 S C 1.387 175.923 174.600 -0.106 0.000 1.021 138 S CA 1.056 59.138 58.200 -0.196 0.000 0.974 138 S CB -0.195 62.956 63.200 -0.081 0.000 0.800 138 S HN 0.516 nan 8.310 nan 0.000 0.484 139 F N -0.176 119.815 119.950 0.068 0.000 2.797 139 F HA 0.391 4.918 4.527 0.000 0.000 0.302 139 F C 1.335 177.169 175.800 0.057 0.000 1.130 139 F CA -0.975 57.050 58.000 0.041 0.000 1.387 139 F CB -1.137 37.867 39.000 0.008 0.000 1.107 139 F HN 0.165 nan 8.300 nan 0.000 0.577 140 F N 4.351 124.237 119.950 -0.107 0.000 2.065 140 F HA -0.073 4.454 4.527 0.000 0.000 0.298 140 F C -0.402 175.427 175.800 0.049 0.000 1.112 140 F CA 1.340 59.330 58.000 -0.017 0.000 1.212 140 F CB -1.639 37.308 39.000 -0.088 0.000 0.975 140 F HN -0.089 nan 8.300 nan 0.000 0.476 141 P HA -0.173 nan 4.420 nan 0.000 0.218 141 P C 0.859 178.120 177.300 -0.064 0.000 1.149 141 P CA 1.721 64.772 63.100 -0.081 0.000 0.817 141 P CB -0.297 31.426 31.700 0.038 0.000 0.785 142 N N -0.022 118.684 118.700 0.010 0.000 2.171 142 N HA -0.095 4.645 4.740 0.001 0.000 0.184 142 N C 1.917 177.449 175.510 0.036 0.000 1.021 142 N CA 0.654 53.724 53.050 0.033 0.000 0.854 142 N CB -0.975 37.548 38.487 0.061 0.000 0.994 142 N HN 0.091 nan 8.380 nan 0.000 0.426 143 L N 1.633 122.858 121.223 0.003 0.000 2.079 143 L HA -0.075 4.266 4.340 0.001 0.000 0.210 143 L C 1.952 178.804 176.870 -0.031 0.000 1.081 143 L CA 1.195 56.007 54.840 -0.047 0.000 0.752 143 L CB -0.401 41.511 42.059 -0.245 0.000 0.896 143 L HN 0.065 nan 8.230 nan 0.000 0.433 144 I N -0.693 119.783 120.570 -0.156 0.000 2.286 144 I HA -0.205 3.965 4.170 0.001 0.000 0.245 144 I C 2.430 178.542 176.117 -0.009 0.000 1.104 144 I CA 1.131 62.366 61.300 -0.108 0.000 1.397 144 I CB -1.202 36.622 38.000 -0.293 0.000 1.072 144 I HN 0.387 nan 8.210 nan 0.000 0.417 145 E N 0.031 120.234 120.200 0.004 0.000 2.077 145 E HA -0.267 4.083 4.350 0.001 0.000 0.193 145 E C 2.206 178.869 176.600 0.105 0.000 0.989 145 E CA 1.278 57.703 56.400 0.040 0.000 0.800 145 E CB -0.379 29.345 29.700 0.040 0.000 0.746 145 E HN 0.433 nan 8.360 nan 0.000 0.452 146 Y N 2.313 122.613 120.300 -0.000 0.000 2.081 146 Y HA -0.223 4.328 4.550 0.001 0.000 0.280 146 Y C 2.077 178.006 175.900 0.049 0.000 1.163 146 Y CA 1.790 59.901 58.100 0.018 0.000 1.135 146 Y CB -0.497 37.969 38.460 0.011 0.000 0.970 146 Y HN 0.073 nan 8.280 nan 0.000 0.498 147 I N -1.291 119.175 120.570 -0.173 0.000 3.001 147 I HA -0.015 4.156 4.170 0.001 0.000 0.268 147 I C 1.365 177.437 176.117 -0.076 0.000 1.267 147 I CA 1.634 62.795 61.300 -0.231 0.000 1.472 147 I CB -0.706 37.304 38.000 0.016 0.000 1.089 147 I HN 0.356 nan 8.210 nan 0.000 0.468 148 T N -2.520 112.015 114.554 -0.031 0.000 3.044 148 T HA 0.172 4.522 4.350 0.001 0.000 0.260 148 T C 1.565 176.248 174.700 -0.027 0.000 1.019 148 T CA 0.326 62.406 62.100 -0.033 0.000 0.921 148 T CB -0.198 68.653 68.868 -0.027 0.000 1.053 148 T HN 0.470 nan 8.240 nan 0.000 0.533 149 S N 0.413 116.111 115.700 -0.004 0.000 2.555 149 S HA 0.490 4.960 4.470 0.001 0.000 0.230 149 S C 1.057 175.660 174.600 0.005 0.000 0.978 149 S CA 0.083 58.295 58.200 0.022 0.000 0.934 149 S CB -0.261 62.988 63.200 0.082 0.000 0.766 149 S HN 0.973 nan 8.310 nan 0.000 0.533 150 G N 0.895 109.682 108.800 -0.022 0.000 2.451 150 G HA2 0.492 4.453 3.960 0.001 0.000 0.292 150 G HA3 0.492 4.453 3.960 0.001 0.000 0.292 150 G C -3.559 171.316 174.900 -0.043 0.000 1.427 150 G CA -1.076 44.010 45.100 -0.023 0.000 0.792 150 G HN 0.044 nan 8.290 nan 0.000 0.498 151 P HA 0.426 nan 4.420 nan 0.000 0.272 151 P C 0.111 177.402 177.300 -0.015 0.000 1.223 151 P CA -0.053 63.026 63.100 -0.034 0.000 0.784 151 P CB 1.556 33.247 31.700 -0.015 0.000 0.923 152 V N -0.602 119.319 119.914 0.011 0.000 3.113 152 V HA 0.636 4.756 4.120 0.001 0.000 0.316 152 V C -0.555 175.560 176.094 0.035 0.000 1.125 152 V CA -1.050 61.250 62.300 0.000 0.000 1.026 152 V CB 2.025 33.828 31.823 -0.033 0.000 1.080 152 V HN 0.229 nan 8.190 nan 0.000 0.444 153 V N 1.230 121.141 119.914 -0.005 0.000 2.350 153 V HA 0.354 4.475 4.120 0.001 0.000 0.285 153 V C -0.031 176.035 176.094 -0.048 0.000 1.014 153 V CA -0.302 62.007 62.300 0.015 0.000 0.831 153 V CB 0.957 32.803 31.823 0.038 0.000 1.000 153 V HN 1.129 nan 8.190 nan 0.000 0.433 154 C N 6.941 126.215 119.300 -0.042 0.000 2.527 154 C HA 0.717 5.178 4.460 0.001 0.000 0.396 154 C C 0.291 175.364 174.990 0.139 0.000 1.289 154 C CA -0.570 58.392 59.018 -0.093 0.000 2.047 154 C CB -0.283 27.297 27.740 -0.265 0.000 2.568 154 C HN 0.812 nan 8.230 nan 0.000 0.573 155 M N 2.317 121.991 119.600 0.122 0.000 2.531 155 M HA 0.629 5.109 4.480 0.001 0.000 0.286 155 M C -0.666 175.732 176.300 0.163 0.000 1.232 155 M CA -0.254 55.160 55.300 0.191 0.000 0.877 155 M CB 2.127 34.826 32.600 0.164 0.000 1.726 155 M HN 0.678 nan 8.290 nan 0.000 0.463 156 A N 1.676 124.412 122.820 -0.140 0.000 2.335 156 A HA 0.803 5.123 4.320 0.001 0.000 0.304 156 A C -2.282 175.090 177.584 -0.354 0.000 1.118 156 A CA -0.400 51.526 52.037 -0.185 0.000 0.757 156 A CB 0.657 19.380 19.000 -0.462 0.000 1.188 156 A HN 0.833 nan 8.150 nan 0.000 0.460 157 W N 0.841 122.041 121.300 -0.167 0.000 2.666 157 W HA 0.626 5.286 4.660 0.000 0.000 0.334 157 W C 0.289 176.711 176.519 -0.161 0.000 1.051 157 W CA -0.215 57.034 57.345 -0.160 0.000 1.224 157 W CB 1.552 30.849 29.460 -0.273 0.000 1.405 157 W HN 0.737 nan 8.180 nan 0.000 0.513 158 E N 1.483 121.748 120.200 0.108 0.000 2.212 158 E HA 0.730 5.081 4.350 0.001 0.000 0.268 158 E C -0.260 176.418 176.600 0.130 0.000 0.902 158 E CA -0.692 55.731 56.400 0.037 0.000 0.779 158 E CB 1.751 31.431 29.700 -0.033 0.000 1.172 158 E HN 0.674 nan 8.360 nan 0.000 0.409 159 G N 1.149 110.000 108.800 0.084 0.000 2.376 159 G HA2 0.093 4.054 3.960 0.001 0.000 0.302 159 G HA3 0.093 4.054 3.960 0.001 0.000 0.302 159 G C -1.263 173.725 174.900 0.146 0.000 1.586 159 G CA -0.795 44.447 45.100 0.236 0.000 0.907 159 G HN 0.408 nan 8.290 nan 0.000 0.655 160 V N 1.544 121.567 119.914 0.182 0.000 2.485 160 V HA 0.406 4.526 4.120 0.001 0.000 0.287 160 V C 1.802 177.990 176.094 0.155 0.000 1.022 160 V CA 1.915 64.287 62.300 0.119 0.000 1.067 160 V CB 0.622 32.500 31.823 0.092 0.000 0.967 160 V HN 2.571 nan 8.190 nan 0.000 0.479 161 G N 3.724 112.565 108.800 0.069 0.000 2.168 161 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 161 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 161 G C 0.744 175.638 174.900 -0.010 0.000 0.997 161 G CA 0.517 45.650 45.100 0.054 0.000 0.708 161 G HN 0.921 nan 8.290 nan 0.000 0.520 162 V N -0.341 119.465 119.914 -0.181 0.000 2.490 162 V HA -0.150 3.970 4.120 0.001 0.000 0.250 162 V C 2.719 178.575 176.094 -0.397 0.000 1.061 162 V CA 2.719 64.626 62.300 -0.656 0.000 1.064 162 V CB -0.112 31.218 31.823 -0.822 0.000 0.670 162 V HN 0.416 nan 8.190 nan 0.000 0.461 163 V N 0.621 120.414 119.914 -0.201 0.000 2.237 163 V HA -0.226 3.894 4.120 0.001 0.000 0.245 163 V C 2.829 178.868 176.094 -0.092 0.000 1.046 163 V CA 2.340 64.560 62.300 -0.132 0.000 1.007 163 V CB -1.341 30.443 31.823 -0.065 0.000 0.638 163 V HN 0.634 nan 8.190 nan 0.000 0.445 164 A N -0.905 121.886 122.820 -0.047 0.000 1.933 164 A HA -0.221 4.100 4.320 0.001 0.000 0.218 164 A C 2.547 180.136 177.584 0.008 0.000 1.175 164 A CA 2.184 54.215 52.037 -0.010 0.000 0.628 164 A CB -0.756 18.250 19.000 0.010 0.000 0.814 164 A HN 0.479 nan 8.150 nan 0.000 0.444 165 S N -0.402 115.311 115.700 0.021 0.000 2.368 165 S HA -0.035 4.436 4.470 0.001 0.000 0.225 165 S C 2.196 176.856 174.600 0.100 0.000 1.030 165 S CA 1.523 59.786 58.200 0.105 0.000 0.999 165 S CB -0.472 62.898 63.200 0.283 0.000 0.844 165 S HN 0.809 nan 8.310 nan 0.000 0.459 166 A N 2.295 125.118 122.820 0.005 0.000 1.908 166 A HA -0.087 4.233 4.320 0.001 0.000 0.218 166 A C 2.251 179.876 177.584 0.069 0.000 1.181 166 A CA 1.210 53.293 52.037 0.077 0.000 0.627 166 A CB -0.569 18.296 19.000 -0.226 0.000 0.818 166 A HN 0.472 nan 8.150 nan 0.000 0.445 167 R N -0.187 120.312 120.500 -0.001 0.000 2.081 167 R HA -0.113 4.227 4.340 0.001 0.000 0.235 167 R C 2.186 178.499 176.300 0.022 0.000 1.131 167 R CA 1.653 57.753 56.100 -0.000 0.000 0.960 167 R CB -0.607 29.687 30.300 -0.009 0.000 0.856 167 R HN 0.703 nan 8.270 nan 0.000 0.436 168 K N 0.924 121.342 120.400 0.030 0.000 2.057 168 K HA -0.043 4.278 4.320 0.001 0.000 0.206 168 K C 2.219 178.826 176.600 0.013 0.000 1.050 168 K CA 0.893 57.194 56.287 0.024 0.000 0.935 168 K CB -0.052 32.466 32.500 0.030 0.000 0.715 168 K HN 0.070 nan 8.250 nan 0.000 0.439 169 L N 0.832 122.068 121.223 0.022 0.000 2.083 169 L HA -0.181 4.160 4.340 0.001 0.000 0.209 169 L C 2.344 179.184 176.870 -0.049 0.000 1.083 169 L CA 1.054 55.865 54.840 -0.048 0.000 0.752 169 L CB -0.308 41.674 42.059 -0.129 0.000 0.899 169 L HN 0.267 nan 8.230 nan 0.000 0.433 170 I N -0.842 119.740 120.570 0.021 0.000 2.286 170 I HA -0.037 4.134 4.170 0.001 0.000 0.245 170 I C 1.270 177.392 176.117 0.009 0.000 1.104 170 I CA 0.780 62.096 61.300 0.027 0.000 1.397 170 I CB -0.455 37.577 38.000 0.054 0.000 1.072 170 I HN 0.411 nan 8.210 nan 0.000 0.417 171 G N 1.025 109.830 108.800 0.009 0.000 2.661 171 G HA2 -0.148 3.812 3.960 0.001 0.000 0.685 171 G HA3 -0.148 3.812 3.960 0.001 0.000 0.685 171 G C -0.525 174.384 174.900 0.015 0.000 1.298 171 G CA -0.960 44.143 45.100 0.006 0.000 0.855 171 G HN 0.022 nan 8.290 nan 0.000 0.560 172 K N 0.139 120.546 120.400 0.011 0.000 2.494 172 K HA 0.110 4.430 4.320 0.001 0.000 0.273 172 K C 2.299 178.911 176.600 0.019 0.000 0.970 172 K CA 0.727 57.022 56.287 0.014 0.000 0.963 172 K CB 0.231 32.736 32.500 0.008 0.000 0.913 172 K HN 1.071 nan 8.250 nan 0.000 0.502 173 T N -1.921 112.646 114.554 0.022 0.000 2.720 173 T HA -0.192 4.158 4.350 0.001 0.000 0.268 173 T C 0.704 175.409 174.700 0.009 0.000 1.037 173 T CA 1.081 63.196 62.100 0.025 0.000 1.144 173 T CB -0.054 68.825 68.868 0.018 0.000 0.864 173 T HN 0.507 nan 8.240 nan 0.000 0.444 174 D N 2.628 123.027 120.400 -0.002 0.000 2.347 174 D HA 0.290 4.931 4.640 0.001 0.000 0.235 174 D C -1.893 174.403 176.300 -0.005 0.000 1.149 174 D CA -2.796 51.197 54.000 -0.011 0.000 0.850 174 D CB 1.646 42.436 40.800 -0.016 0.000 1.061 174 D HN 0.017 nan 8.370 nan 0.000 0.487 175 P HA -0.115 nan 4.420 nan 0.000 0.218 175 P C 1.548 178.844 177.300 -0.006 0.000 1.146 175 P CA 0.883 63.981 63.100 -0.003 0.000 0.813 175 P CB 0.264 31.963 31.700 -0.002 0.000 0.778 176 L N -1.296 119.921 121.223 -0.009 0.000 2.141 176 L HA -0.164 4.176 4.340 0.001 0.000 0.209 176 L C 2.338 179.203 176.870 -0.007 0.000 1.094 176 L CA 1.239 56.073 54.840 -0.009 0.000 0.763 176 L CB -0.692 41.360 42.059 -0.011 0.000 0.908 176 L HN 0.015 nan 8.230 nan 0.000 0.437 177 Q N -0.020 119.776 119.800 -0.006 0.000 2.376 177 Q HA 0.208 4.549 4.340 0.001 0.000 0.206 177 Q C 0.947 176.946 176.000 -0.003 0.000 0.921 177 Q CA 0.400 56.200 55.803 -0.004 0.000 0.911 177 Q CB 0.007 28.743 28.738 -0.003 0.000 1.032 177 Q HN 0.371 nan 8.270 nan 0.000 0.510 178 A N 2.258 125.076 122.820 -0.002 0.000 2.531 178 A HA 0.047 4.367 4.320 0.001 0.000 0.236 178 A C 0.272 177.853 177.584 -0.006 0.000 1.062 178 A CA -0.059 51.977 52.037 -0.002 0.000 0.760 178 A CB 0.260 19.260 19.000 -0.001 0.000 0.995 178 A HN -0.014 nan 8.150 nan 0.000 0.501 179 E N 1.839 122.035 120.200 -0.007 0.000 2.366 179 E HA 0.248 4.599 4.350 0.001 0.000 0.266 179 E C -2.386 174.205 176.600 -0.015 0.000 1.051 179 E CA -1.856 54.538 56.400 -0.010 0.000 0.884 179 E CB -0.086 29.608 29.700 -0.009 0.000 1.006 179 E HN 0.356 nan 8.360 nan 0.000 0.417 180 P HA 0.038 nan 4.420 nan 0.000 0.265 180 P C 0.706 177.991 177.300 -0.025 0.000 1.193 180 P CA 0.977 64.066 63.100 -0.019 0.000 0.765 180 P CB 0.530 32.220 31.700 -0.016 0.000 0.823 181 G N 1.329 110.109 108.800 -0.032 0.000 2.307 181 G HA2 -0.190 3.770 3.960 0.001 0.000 0.210 181 G HA3 -0.190 3.770 3.960 0.001 0.000 0.210 181 G C 0.371 175.238 174.900 -0.056 0.000 1.005 181 G CA 0.197 45.272 45.100 -0.042 0.000 0.634 181 G HN 0.790 nan 8.290 nan 0.000 0.496 182 T N -0.502 114.024 114.554 -0.046 0.000 2.874 182 T HA 0.710 5.061 4.350 0.001 0.000 0.281 182 T C 1.754 176.421 174.700 -0.056 0.000 0.994 182 T CA -0.075 61.993 62.100 -0.054 0.000 1.015 182 T CB 1.587 70.436 68.868 -0.031 0.000 1.028 182 T HN 0.249 nan 8.240 nan 0.000 0.523 183 I N 0.532 121.062 120.570 -0.067 0.000 2.127 183 I HA -0.165 4.005 4.170 0.001 0.000 0.241 183 I C 3.083 179.188 176.117 -0.020 0.000 1.075 183 I CA 1.425 62.692 61.300 -0.055 0.000 1.334 183 I CB -0.332 37.637 38.000 -0.051 0.000 1.040 183 I HN 0.676 nan 8.210 nan 0.000 0.405 184 R N 0.499 120.995 120.500 -0.006 0.000 2.090 184 R HA -0.055 4.285 4.340 0.001 0.000 0.228 184 R C 2.397 178.695 176.300 -0.003 0.000 1.110 184 R CA 1.229 57.332 56.100 0.005 0.000 0.973 184 R CB -0.593 29.716 30.300 0.015 0.000 0.869 184 R HN 0.440 nan 8.270 nan 0.000 0.440 185 G N 0.722 109.516 108.800 -0.010 0.000 2.443 185 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 185 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 185 G C 0.817 175.709 174.900 -0.014 0.000 1.131 185 G CA 0.796 45.889 45.100 -0.012 0.000 0.775 185 G HN 0.203 nan 8.290 nan 0.000 0.547 186 D N -0.175 120.214 120.400 -0.019 0.000 2.277 186 D HA 0.112 4.752 4.640 0.001 0.000 0.209 186 D C 2.032 178.324 176.300 -0.014 0.000 0.970 186 D CA 0.394 54.382 54.000 -0.020 0.000 0.874 186 D CB 0.350 41.133 40.800 -0.029 0.000 0.982 186 D HN 0.320 nan 8.370 nan 0.000 0.504 187 L N -0.413 120.804 121.223 -0.010 0.000 3.016 187 L HA 0.505 4.845 4.340 0.001 0.000 0.267 187 L C 0.322 177.196 176.870 0.005 0.000 1.182 187 L CA -0.278 54.560 54.840 -0.002 0.000 0.997 187 L CB 0.881 42.939 42.059 -0.002 0.000 1.354 187 L HN -0.165 nan 8.230 nan 0.000 0.569 188 A N 0.015 122.838 122.820 0.004 0.000 2.566 188 A HA 0.684 5.004 4.320 0.001 0.000 0.292 188 A C 0.138 177.721 177.584 -0.001 0.000 1.112 188 A CA 0.041 52.083 52.037 0.007 0.000 0.707 188 A CB 1.850 20.860 19.000 0.017 0.000 1.302 188 A HN -0.059 nan 8.150 nan 0.000 0.409 189 V N -2.953 116.957 119.914 -0.006 0.000 3.451 189 V HA 0.437 4.557 4.120 0.001 0.000 0.288 189 V C 0.034 176.115 176.094 -0.021 0.000 1.502 189 V CA 0.601 62.894 62.300 -0.012 0.000 1.026 189 V CB -0.231 31.585 31.823 -0.012 0.000 0.840 189 V HN 0.835 nan 8.190 nan 0.000 0.437 190 Q N -0.530 119.253 119.800 -0.029 0.000 2.340 190 Q HA 0.367 4.708 4.340 0.001 0.000 0.276 190 Q C 0.329 176.294 176.000 -0.059 0.000 1.048 190 Q CA 0.202 55.977 55.803 -0.047 0.000 0.832 190 Q CB 2.546 31.247 28.738 -0.062 0.000 1.373 190 Q HN 0.263 nan 8.270 nan 0.000 0.409 191 T N 1.133 115.647 114.554 -0.067 0.000 2.699 191 T HA -0.142 4.208 4.350 0.001 0.000 0.268 191 T C 1.312 175.937 174.700 -0.124 0.000 1.036 191 T CA 1.703 63.757 62.100 -0.076 0.000 1.147 191 T CB -0.283 68.532 68.868 -0.089 0.000 0.862 191 T HN 0.813 nan 8.240 nan 0.000 0.446 192 G N 0.658 109.348 108.800 -0.184 0.000 2.679 192 G HA2 -0.077 3.883 3.960 0.001 0.000 0.212 192 G HA3 -0.077 3.883 3.960 0.001 0.000 0.212 192 G C 0.832 175.409 174.900 -0.537 0.000 1.137 192 G CA 0.059 44.960 45.100 -0.332 0.000 0.787 192 G HN 0.266 nan 8.290 nan 0.000 0.534 193 R N 0.596 120.929 120.500 -0.278 0.000 2.638 193 R HA 0.092 4.432 4.340 0.001 0.000 0.261 193 R C -0.310 175.994 176.300 0.006 0.000 1.515 193 R CA -0.386 55.615 56.100 -0.164 0.000 1.623 193 R CB -0.009 30.226 30.300 -0.109 0.000 1.347 193 R HN 0.372 nan 8.270 nan 0.000 0.705 194 N N 1.482 120.224 118.700 0.071 0.000 2.378 194 N HA 0.003 4.744 4.740 0.001 0.000 0.243 194 N C 1.303 176.887 175.510 0.124 0.000 1.137 194 N CA -0.217 52.884 53.050 0.085 0.000 0.862 194 N CB -0.534 37.994 38.487 0.068 0.000 1.116 194 N HN 0.605 nan 8.380 nan 0.000 0.499 195 I N -4.514 116.149 120.570 0.155 0.000 3.538 195 I HA -0.384 3.787 4.170 0.001 0.000 0.191 195 I C -0.411 175.770 176.117 0.106 0.000 0.468 195 I CA 1.261 62.639 61.300 0.130 0.000 1.255 195 I CB -1.434 36.614 38.000 0.082 0.000 1.056 195 I HN 0.136 nan 8.210 nan 0.000 0.288 196 V N 0.168 120.150 119.914 0.113 0.000 3.178 196 V HA 0.732 4.852 4.120 0.001 0.000 0.302 196 V C -1.202 174.973 176.094 0.135 0.000 1.262 196 V CA -0.111 62.245 62.300 0.092 0.000 1.030 196 V CB 2.277 34.146 31.823 0.076 0.000 1.074 196 V HN 0.490 nan 8.190 nan 0.000 0.438 197 H N 2.142 121.204 119.070 -0.013 0.000 2.768 197 H HA 0.854 5.410 4.556 0.001 0.000 0.371 197 H C -0.436 174.857 175.328 -0.058 0.000 1.151 197 H CA 0.259 56.313 56.048 0.010 0.000 1.165 197 H CB 2.316 32.103 29.762 0.041 0.000 1.722 197 H HN 1.025 nan 8.280 nan 0.000 0.543 198 G N 1.908 110.165 108.800 -0.906 0.000 2.701 198 G HA2 0.407 4.367 3.960 0.001 0.000 0.300 198 G HA3 0.407 4.367 3.960 0.001 0.000 0.300 198 G C -1.055 173.447 174.900 -0.663 0.000 1.410 198 G CA -0.809 43.891 45.100 -0.666 0.000 1.014 198 G HN 0.691 nan 8.290 nan 0.000 0.509 199 S N 0.637 116.161 115.700 -0.293 0.000 2.558 199 S HA 0.064 4.534 4.470 0.001 0.000 0.291 199 S C 1.079 175.666 174.600 -0.021 0.000 1.306 199 S CA 0.469 58.666 58.200 -0.004 0.000 1.056 199 S CB 0.986 64.244 63.200 0.097 0.000 0.836 199 S HN 0.821 nan 8.310 nan 0.000 0.504 200 D N -0.087 120.347 120.400 0.056 0.000 2.339 200 D HA 0.068 4.708 4.640 0.001 0.000 0.217 200 D C 0.233 176.555 176.300 0.038 0.000 1.050 200 D CA -0.068 53.958 54.000 0.044 0.000 0.856 200 D CB -0.074 40.774 40.800 0.081 0.000 0.922 200 D HN 0.405 nan 8.370 nan 0.000 0.518 201 S N -2.297 113.426 115.700 0.039 0.000 2.565 201 S HA 0.392 4.862 4.470 0.001 0.000 0.274 201 S C -2.714 171.904 174.600 0.030 0.000 1.144 201 S CA -1.022 57.197 58.200 0.031 0.000 0.849 201 S CB 1.735 64.958 63.200 0.038 0.000 1.103 201 S HN -0.302 nan 8.310 nan 0.000 0.455 202 P HA -0.069 nan 4.420 nan 0.000 0.218 202 P C 0.930 178.247 177.300 0.028 0.000 1.148 202 P CA 1.413 64.523 63.100 0.016 0.000 0.822 202 P CB 0.070 31.776 31.700 0.008 0.000 0.784 203 E N -0.804 119.415 120.200 0.031 0.000 2.028 203 E HA -0.137 4.214 4.350 0.001 0.000 0.191 203 E C 1.809 178.439 176.600 0.049 0.000 0.988 203 E CA 1.077 57.497 56.400 0.034 0.000 0.799 203 E CB -1.054 28.664 29.700 0.030 0.000 0.755 203 E HN 0.203 nan 8.360 nan 0.000 0.447 204 N N 0.093 118.830 118.700 0.062 0.000 2.453 204 N HA -0.050 4.690 4.740 0.001 0.000 0.183 204 N C 1.657 177.240 175.510 0.122 0.000 1.041 204 N CA 1.039 54.144 53.050 0.091 0.000 0.900 204 N CB -0.193 38.358 38.487 0.107 0.000 0.961 204 N HN 0.266 nan 8.380 nan 0.000 0.443 205 G N 1.226 110.085 108.800 0.099 0.000 2.394 205 G HA2 -0.192 3.768 3.960 0.001 0.000 0.214 205 G HA3 -0.192 3.768 3.960 0.001 0.000 0.214 205 G C 1.645 176.610 174.900 0.108 0.000 1.176 205 G CA 0.469 45.638 45.100 0.116 0.000 0.786 205 G HN 0.278 nan 8.290 nan 0.000 0.533 206 K N -0.081 120.360 120.400 0.068 0.000 2.057 206 K HA -0.013 4.307 4.320 0.001 0.000 0.206 206 K C 2.567 179.203 176.600 0.059 0.000 1.050 206 K CA 0.729 57.047 56.287 0.052 0.000 0.935 206 K CB -0.153 32.366 32.500 0.032 0.000 0.715 206 K HN 0.121 nan 8.250 nan 0.000 0.439 207 R N 1.774 122.311 120.500 0.062 0.000 2.070 207 R HA -0.176 4.165 4.340 0.001 0.000 0.233 207 R C 1.794 178.138 176.300 0.072 0.000 1.137 207 R CA 1.796 57.930 56.100 0.055 0.000 0.945 207 R CB -0.075 30.256 30.300 0.052 0.000 0.845 207 R HN 0.244 nan 8.270 nan 0.000 0.430 208 E N 0.150 120.417 120.200 0.113 0.000 2.077 208 E HA -0.163 4.187 4.350 0.001 0.000 0.193 208 E C 2.080 178.682 176.600 0.002 0.000 0.989 208 E CA 1.408 57.875 56.400 0.112 0.000 0.800 208 E CB -0.082 29.729 29.700 0.186 0.000 0.746 208 E HN 0.407 nan 8.360 nan 0.000 0.452 209 I N 0.498 121.121 120.570 0.088 0.000 2.315 209 I HA -0.159 4.011 4.170 0.001 0.000 0.248 209 I C 2.414 178.642 176.117 0.184 0.000 1.117 209 I CA 1.013 62.434 61.300 0.202 0.000 1.404 209 I CB -0.323 37.771 38.000 0.156 0.000 1.071 209 I HN 0.168 nan 8.210 nan 0.000 0.419 210 G N 0.625 109.480 108.800 0.093 0.000 2.448 210 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 210 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 210 G C 1.587 176.496 174.900 0.016 0.000 1.135 210 G CA 0.270 45.403 45.100 0.056 0.000 0.784 210 G HN 0.235 nan 8.290 nan 0.000 0.543 211 L N -1.201 120.015 121.223 -0.011 0.000 2.102 211 L HA 0.311 4.651 4.340 0.001 0.000 0.202 211 L C 2.270 178.976 176.870 -0.273 0.000 1.076 211 L CA 1.169 55.921 54.840 -0.148 0.000 0.761 211 L CB -0.375 41.570 42.059 -0.189 0.000 0.921 211 L HN 0.328 nan 8.230 nan 0.000 0.444 212 W N -1.459 119.653 121.300 -0.313 0.000 2.576 212 W HA 0.133 4.793 4.660 0.000 0.000 0.270 212 W C 0.476 176.638 176.519 -0.594 0.000 1.255 212 W CA -0.150 56.898 57.345 -0.495 0.000 1.314 212 W CB -0.226 28.826 29.460 -0.680 0.000 1.101 212 W HN -0.137 nan 8.180 nan 0.000 0.595 213 F N 1.451 121.385 119.950 -0.028 0.000 2.421 213 F HA 0.336 4.863 4.527 0.001 0.000 0.337 213 F C 0.789 176.542 175.800 -0.078 0.000 1.105 213 F CA -1.082 56.881 58.000 -0.061 0.000 1.049 213 F CB 0.861 39.854 39.000 -0.012 0.000 1.139 213 F HN -0.474 nan 8.300 nan 0.000 0.479 214 K N 1.245 121.697 120.400 0.086 0.000 2.148 214 K HA 0.254 4.574 4.320 0.001 0.000 0.239 214 K C -0.261 176.375 176.600 0.060 0.000 1.018 214 K CA -1.060 55.247 56.287 0.034 0.000 0.923 214 K CB 0.607 33.102 32.500 -0.009 0.000 1.117 214 K HN 0.439 nan 8.250 nan 0.000 0.477 215 E N 0.471 120.688 120.200 0.029 0.000 2.465 215 E HA -0.053 4.298 4.350 0.001 0.000 0.260 215 E C 0.892 177.508 176.600 0.025 0.000 0.980 215 E CA 1.063 57.477 56.400 0.023 0.000 0.927 215 E CB 0.502 30.208 29.700 0.011 0.000 0.934 215 E HN 0.875 nan 8.360 nan 0.000 0.459 216 G N 3.760 112.571 108.800 0.020 0.000 2.184 216 G HA2 -0.359 3.601 3.960 0.001 0.000 0.264 216 G HA3 -0.359 3.601 3.960 0.001 0.000 0.264 216 G C 0.849 175.764 174.900 0.025 0.000 0.975 216 G CA 0.625 45.735 45.100 0.016 0.000 0.642 216 G HN 0.580 nan 8.290 nan 0.000 0.536 217 E N -0.431 119.800 120.200 0.052 0.000 2.299 217 E HA 0.186 4.536 4.350 0.001 0.000 0.193 217 E C 1.222 177.835 176.600 0.022 0.000 0.998 217 E CA 0.073 56.528 56.400 0.091 0.000 0.851 217 E CB 0.171 30.010 29.700 0.231 0.000 0.795 217 E HN 0.554 nan 8.360 nan 0.000 0.492 218 L N 0.983 122.171 121.223 -0.057 0.000 2.395 218 L HA 0.178 4.519 4.340 0.001 0.000 0.269 218 L C -0.265 176.567 176.870 -0.064 0.000 1.133 218 L CA -0.574 54.175 54.840 -0.152 0.000 0.812 218 L CB 1.008 42.951 42.059 -0.194 0.000 1.125 218 L HN 0.048 nan 8.230 nan 0.000 0.452 219 C N 2.547 121.821 119.300 -0.045 0.000 2.340 219 C HA 0.482 4.943 4.460 0.001 0.000 0.323 219 C C 0.166 175.253 174.990 0.160 0.000 1.260 219 C CA -0.971 58.067 59.018 0.034 0.000 1.464 219 C CB 1.201 28.939 27.740 -0.002 0.000 2.156 219 C HN 0.583 nan 8.230 nan 0.000 0.476 220 K N 3.623 124.113 120.400 0.150 0.000 2.110 220 K HA 0.756 5.076 4.320 0.001 0.000 0.263 220 K C -0.831 175.961 176.600 0.321 0.000 0.975 220 K CA -0.196 56.191 56.287 0.167 0.000 0.895 220 K CB 0.798 33.324 32.500 0.043 0.000 1.060 220 K HN 0.872 nan 8.250 nan 0.000 0.448 221 W N 1.103 122.381 121.300 -0.036 0.000 3.059 221 W HA 0.397 5.057 4.660 0.000 0.000 0.329 221 W C -1.494 175.018 176.519 -0.011 0.000 1.246 221 W CA -0.684 56.647 57.345 -0.023 0.000 1.190 221 W CB 0.317 29.762 29.460 -0.025 0.000 1.423 221 W HN 0.354 nan 8.180 nan 0.000 0.571 222 D N 2.093 122.576 120.400 0.138 0.000 2.329 222 D HA 0.200 4.841 4.640 0.001 0.000 0.232 222 D C -0.153 176.175 176.300 0.047 0.000 1.088 222 D CA -0.073 53.918 54.000 -0.014 0.000 0.835 222 D CB 2.074 42.892 40.800 0.030 0.000 1.078 222 D HN 0.279 nan 8.370 nan 0.000 0.495 223 S N 1.252 116.846 115.700 -0.177 0.000 2.510 223 S HA 0.258 4.728 4.470 0.001 0.000 0.279 223 S C 1.378 176.021 174.600 0.072 0.000 1.284 223 S CA -0.472 57.698 58.200 -0.050 0.000 1.059 223 S CB 0.954 64.008 63.200 -0.243 0.000 0.901 223 S HN 0.483 nan 8.310 nan 0.000 0.491 224 A N 5.210 128.130 122.820 0.166 0.000 1.978 224 A HA 0.013 4.333 4.320 0.001 0.000 0.220 224 A C 1.660 179.343 177.584 0.166 0.000 1.170 224 A CA 1.218 53.343 52.037 0.148 0.000 0.636 224 A CB -0.460 18.634 19.000 0.156 0.000 0.810 224 A HN 0.842 nan 8.150 nan 0.000 0.448 225 L N -0.724 120.605 121.223 0.175 0.000 2.629 225 L HA 0.144 4.485 4.340 0.001 0.000 0.230 225 L C 2.485 179.451 176.870 0.160 0.000 1.151 225 L CA 0.209 55.195 54.840 0.244 0.000 0.924 225 L CB -0.218 41.966 42.059 0.208 0.000 1.137 225 L HN 0.402 nan 8.230 nan 0.000 0.457 226 A N 0.676 123.527 122.820 0.052 0.000 1.892 226 A HA -0.276 4.045 4.320 0.001 0.000 0.218 226 A C 2.426 179.963 177.584 -0.079 0.000 1.188 226 A CA 2.596 54.617 52.037 -0.027 0.000 0.631 226 A CB -0.895 18.067 19.000 -0.064 0.000 0.822 226 A HN 0.508 nan 8.150 nan 0.000 0.447 227 T N -5.302 109.146 114.554 -0.177 0.000 3.072 227 T HA -0.125 4.225 4.350 0.001 0.000 0.266 227 T C 1.200 175.574 174.700 -0.544 0.000 1.127 227 T CA 1.039 62.898 62.100 -0.400 0.000 1.107 227 T CB -0.488 68.033 68.868 -0.579 0.000 0.910 227 T HN 0.671 nan 8.240 nan 0.000 0.513 228 W N -0.164 121.128 121.300 -0.014 0.000 3.220 228 W HA 0.513 5.174 4.660 0.001 0.000 0.328 228 W C 1.419 177.923 176.519 -0.025 0.000 1.205 228 W CA -0.799 56.536 57.345 -0.015 0.000 1.773 228 W CB 0.361 29.816 29.460 -0.008 0.000 1.086 228 W HN 0.111 nan 8.180 nan 0.000 0.622 229 L N -0.275 121.010 121.223 0.104 0.000 2.575 229 L HA 0.332 4.672 4.340 0.001 0.000 0.228 229 L C 0.409 177.274 176.870 -0.009 0.000 1.075 229 L CA 1.013 55.876 54.840 0.038 0.000 0.867 229 L CB -0.266 41.797 42.059 0.008 0.000 1.097 229 L HN -0.163 nan 8.230 nan 0.000 0.485 230 R N 0.039 120.519 120.500 -0.034 0.000 2.604 230 R HA 0.326 4.667 4.340 0.001 0.000 0.281 230 R C -0.290 175.961 176.300 -0.082 0.000 1.020 230 R CA -0.624 55.448 56.100 -0.047 0.000 0.899 230 R CB 2.311 32.587 30.300 -0.040 0.000 1.205 230 R HN 0.026 nan 8.270 nan 0.000 0.450 231 E N 0.000 120.160 120.200 -0.067 0.000 2.725 231 E HA 0.000 4.350 4.350 0.001 0.000 0.291 231 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 231 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440