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 3fi7_1_A DATA FIRST_RESID 55 DATA SEQUENCE EPVFSLEQNR DDAMAALXXX XXXXXXXXXA STPTFQQTFI NSISTQAMDL DATA SEQUENCE CKKYNLYPSV MIAQAALESN WGRSELGKAP NYNLFGIKGS YNGKSVTMKT DATA SEQUENCE WEYSDSKGWY QINANFAKYP SHKESLEDNA KKLRNGPSWD SSYYKGAWRE DATA SEQUENCE NAKTYKDATA WLQGRYATDN TYASKLNTLI SSYNLTQYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 E HA 0.000 nan 4.350 nan 0.000 0.291 55 E C 0.000 176.612 176.600 0.020 0.000 1.382 55 E CA 0.000 56.409 56.400 0.015 0.000 0.976 55 E CB 0.000 29.708 29.700 0.014 0.000 0.812 56 P HA 0.247 nan 4.420 nan 0.000 0.271 56 P C -1.271 176.062 177.300 0.055 0.000 1.216 56 P CA -0.482 62.641 63.100 0.039 0.000 0.776 56 P CB 0.789 32.518 31.700 0.049 0.000 0.881 57 V N 3.635 123.582 119.914 0.054 0.000 2.409 57 V HA 0.274 4.394 4.120 0.001 0.000 0.291 57 V C -0.257 175.894 176.094 0.095 0.000 1.020 57 V CA -0.764 61.579 62.300 0.070 0.000 0.848 57 V CB 1.058 32.903 31.823 0.036 0.000 0.990 57 V HN 0.482 nan 8.190 nan 0.000 0.430 58 F N 3.997 123.946 119.950 -0.003 0.000 2.443 58 F HA 0.589 5.117 4.527 0.001 0.000 0.353 58 F C 0.550 176.349 175.800 -0.003 0.000 1.101 58 F CA 0.616 58.614 58.000 -0.003 0.000 1.226 58 F CB 1.213 40.211 39.000 -0.003 0.000 1.140 58 F HN 0.530 nan 8.300 nan 0.000 0.557 59 S N 6.620 121.851 115.700 -0.782 0.000 2.649 59 S HA 0.324 4.795 4.470 0.001 0.000 0.274 59 S C 0.283 174.492 174.600 -0.652 0.000 1.176 59 S CA -0.838 57.061 58.200 -0.502 0.000 0.988 59 S CB 0.670 63.727 63.200 -0.238 0.000 1.071 59 S HN 0.809 nan 8.310 nan 0.000 0.478 60 L N 3.346 124.317 121.223 -0.421 0.000 2.083 60 L HA -0.044 4.297 4.340 0.001 0.000 0.209 60 L C 2.289 179.057 176.870 -0.169 0.000 1.083 60 L CA 1.331 56.020 54.840 -0.252 0.000 0.752 60 L CB -0.312 41.719 42.059 -0.048 0.000 0.899 60 L HN 0.646 nan 8.230 nan 0.000 0.433 61 E N -0.227 119.893 120.200 -0.134 0.000 2.085 61 E HA -0.284 4.067 4.350 0.001 0.000 0.194 61 E C 2.143 178.682 176.600 -0.102 0.000 0.994 61 E CA 1.193 57.539 56.400 -0.090 0.000 0.801 61 E CB -0.120 29.540 29.700 -0.067 0.000 0.743 61 E HN 0.389 nan 8.360 nan 0.000 0.453 62 Q N 0.267 119.984 119.800 -0.139 0.000 2.079 62 Q HA -0.179 4.162 4.340 0.001 0.000 0.200 62 Q C 1.557 177.483 176.000 -0.124 0.000 0.974 62 Q CA 1.320 57.049 55.803 -0.124 0.000 0.840 62 Q CB 0.034 28.688 28.738 -0.139 0.000 0.898 62 Q HN 0.193 nan 8.270 nan 0.000 0.430 63 N N 0.669 119.264 118.700 -0.175 0.000 2.061 63 N HA -0.180 4.560 4.740 0.001 0.000 0.193 63 N C 1.677 177.143 175.510 -0.074 0.000 1.030 63 N CA 1.535 54.507 53.050 -0.130 0.000 0.856 63 N CB -0.281 38.111 38.487 -0.157 0.000 1.023 63 N HN 0.262 nan 8.380 nan 0.000 0.424 64 R N 0.349 120.808 120.500 -0.069 0.000 2.081 64 R HA -0.052 4.288 4.340 0.001 0.000 0.235 64 R C 1.284 177.563 176.300 -0.036 0.000 1.131 64 R CA 1.184 57.259 56.100 -0.041 0.000 0.960 64 R CB -0.190 30.089 30.300 -0.036 0.000 0.856 64 R HN 0.244 nan 8.270 nan 0.000 0.436 65 D N 0.639 121.012 120.400 -0.044 0.000 2.117 65 D HA -0.131 4.509 4.640 0.001 0.000 0.197 65 D C 1.440 177.721 176.300 -0.032 0.000 0.987 65 D CA 1.193 55.172 54.000 -0.036 0.000 0.829 65 D CB -0.284 40.492 40.800 -0.039 0.000 0.961 65 D HN 0.130 nan 8.370 nan 0.000 0.460 66 D N 0.468 120.845 120.400 -0.039 0.000 2.117 66 D HA -0.085 4.555 4.640 0.001 0.000 0.197 66 D C 2.039 178.325 176.300 -0.023 0.000 0.987 66 D CA 1.251 55.233 54.000 -0.031 0.000 0.829 66 D CB -0.359 40.420 40.800 -0.036 0.000 0.961 66 D HN 0.127 nan 8.370 nan 0.000 0.460 67 A N 1.106 123.912 122.820 -0.023 0.000 1.883 67 A HA -0.193 4.127 4.320 0.001 0.000 0.217 67 A C 2.139 179.715 177.584 -0.013 0.000 1.186 67 A CA 1.627 53.655 52.037 -0.015 0.000 0.624 67 A CB -0.420 18.572 19.000 -0.013 0.000 0.822 67 A HN 0.093 nan 8.150 nan 0.000 0.444 68 M N -0.520 119.071 119.600 -0.014 0.000 2.229 68 M HA -0.016 4.464 4.480 0.001 0.000 0.264 68 M C 2.442 178.735 176.300 -0.011 0.000 1.063 68 M CA 1.328 56.621 55.300 -0.011 0.000 1.114 68 M CB -1.613 30.980 32.600 -0.012 0.000 1.387 68 M HN 0.483 nan 8.290 nan 0.000 0.420 69 A N 0.004 122.815 122.820 -0.014 0.000 1.972 69 A HA 0.086 4.406 4.320 0.001 0.000 0.219 69 A C 2.284 179.861 177.584 -0.012 0.000 1.169 69 A CA 1.818 53.847 52.037 -0.013 0.000 0.635 69 A CB -0.633 18.358 19.000 -0.015 0.000 0.810 69 A HN 0.473 nan 8.150 nan 0.000 0.446 70 A N -1.049 121.764 122.820 -0.012 0.000 2.178 70 A HA 0.449 4.769 4.320 0.001 0.000 0.211 70 A C 1.149 178.727 177.584 -0.009 0.000 1.157 70 A CA 0.055 52.085 52.037 -0.011 0.000 0.780 70 A CB -0.457 18.536 19.000 -0.012 0.000 0.828 70 A HN 0.579 nan 8.150 nan 0.000 0.476 85 S N 0.198 115.901 115.700 0.004 0.000 2.461 85 S HA 0.228 4.699 4.470 0.001 0.000 0.228 85 S C 0.633 175.240 174.600 0.012 0.000 1.005 85 S CA 1.384 59.589 58.200 0.008 0.000 0.942 85 S CB -0.043 63.162 63.200 0.008 0.000 0.776 85 S HN 1.194 nan 8.310 nan 0.000 0.514 86 T N 3.390 117.951 114.554 0.012 0.000 2.991 86 T HA 0.594 4.944 4.350 0.001 0.000 0.303 86 T C -2.909 171.799 174.700 0.014 0.000 1.015 86 T CA -1.103 61.008 62.100 0.018 0.000 1.007 86 T CB 1.784 70.666 68.868 0.023 0.000 1.034 86 T HN 0.102 nan 8.240 nan 0.000 0.446 87 P HA 0.295 nan 4.420 nan 0.000 0.272 87 P C 0.308 177.603 177.300 -0.008 0.000 1.240 87 P CA -0.554 62.550 63.100 0.006 0.000 0.791 87 P CB 0.140 31.853 31.700 0.020 0.000 0.978 88 T N -1.666 112.852 114.554 -0.060 0.000 2.855 88 T HA 0.030 4.381 4.350 0.001 0.000 0.314 88 T C 1.133 175.751 174.700 -0.137 0.000 1.077 88 T CA -0.209 61.805 62.100 -0.144 0.000 1.095 88 T CB -0.089 68.596 68.868 -0.304 0.000 0.987 88 T HN 0.396 nan 8.240 nan 0.000 0.546 89 F N 0.677 120.580 119.950 -0.078 0.000 2.202 89 F HA -0.052 4.475 4.527 0.001 0.000 0.301 89 F C 2.279 178.025 175.800 -0.090 0.000 1.082 89 F CA 0.799 58.765 58.000 -0.056 0.000 1.313 89 F CB -1.094 37.871 39.000 -0.058 0.000 1.024 89 F HN 0.495 nan 8.300 nan 0.000 0.495 90 Q N 0.697 119.947 119.800 -0.917 0.000 2.050 90 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 90 Q C 2.275 178.087 176.000 -0.314 0.000 0.980 90 Q CA 1.969 57.178 55.803 -0.991 0.000 0.840 90 Q CB -0.588 27.076 28.738 -1.790 0.000 0.898 90 Q HN 0.558 nan 8.270 nan 0.000 0.424 91 Q N -0.173 119.508 119.800 -0.199 0.000 2.119 91 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 91 Q C 1.805 177.842 176.000 0.061 0.000 0.972 91 Q CA 1.877 57.686 55.803 0.010 0.000 0.847 91 Q CB -0.362 28.406 28.738 0.050 0.000 0.903 91 Q HN 0.356 nan 8.270 nan 0.000 0.433 92 T N 0.261 114.855 114.554 0.066 0.000 2.788 92 T HA -0.118 4.232 4.350 0.001 0.000 0.268 92 T C 1.256 176.043 174.700 0.144 0.000 1.044 92 T CA 1.229 63.391 62.100 0.103 0.000 1.139 92 T CB -0.465 68.477 68.868 0.123 0.000 0.867 92 T HN 0.418 nan 8.240 nan 0.000 0.454 93 F N 1.510 121.515 119.950 0.092 0.000 2.075 93 F HA -0.060 4.467 4.527 0.001 0.000 0.297 93 F C 1.952 177.782 175.800 0.049 0.000 1.113 93 F CA 1.137 59.206 58.000 0.114 0.000 1.218 93 F CB -0.375 38.769 39.000 0.240 0.000 0.984 93 F HN 0.052 nan 8.300 nan 0.000 0.472 94 I N 0.892 121.485 120.570 0.038 0.000 2.151 94 I HA -0.410 3.760 4.170 0.001 0.000 0.243 94 I C 2.003 178.000 176.117 -0.200 0.000 1.080 94 I CA 1.627 62.850 61.300 -0.129 0.000 1.339 94 I CB -0.738 37.297 38.000 0.057 0.000 1.039 94 I HN 0.218 nan 8.210 nan 0.000 0.409 95 N N 0.506 119.166 118.700 -0.066 0.000 2.205 95 N HA -0.174 4.566 4.740 0.001 0.000 0.186 95 N C 1.967 177.412 175.510 -0.107 0.000 1.015 95 N CA 1.804 54.826 53.050 -0.046 0.000 0.862 95 N CB -0.537 37.963 38.487 0.021 0.000 0.986 95 N HN 0.465 nan 8.380 nan 0.000 0.429 96 S N 0.188 115.799 115.700 -0.149 0.000 2.489 96 S HA 0.006 4.476 4.470 0.001 0.000 0.228 96 S C 1.666 176.144 174.600 -0.202 0.000 0.995 96 S CA 0.371 58.492 58.200 -0.132 0.000 0.934 96 S CB -0.351 62.808 63.200 -0.068 0.000 0.771 96 S HN 0.528 nan 8.310 nan 0.000 0.522 97 I N -0.631 119.730 120.570 -0.349 0.000 4.154 97 I HA 0.343 4.514 4.170 0.001 0.000 0.334 97 I C 1.829 177.761 176.117 -0.308 0.000 1.371 97 I CA 0.239 61.340 61.300 -0.333 0.000 1.110 97 I CB 0.124 37.832 38.000 -0.487 0.000 1.085 97 I HN 0.252 nan 8.210 nan 0.000 0.398 98 S N 0.993 116.472 115.700 -0.369 0.000 2.383 98 S HA -0.146 4.324 4.470 0.001 0.000 0.227 98 S C 1.797 176.218 174.600 -0.297 0.000 1.026 98 S CA 1.837 59.724 58.200 -0.521 0.000 0.981 98 S CB -1.174 61.478 63.200 -0.914 0.000 0.818 98 S HN 0.517 nan 8.310 nan 0.000 0.472 99 T N 2.595 117.047 114.554 -0.170 0.000 2.674 99 T HA -0.140 4.211 4.350 0.001 0.000 0.265 99 T C 2.024 176.683 174.700 -0.069 0.000 1.039 99 T CA 1.851 63.903 62.100 -0.080 0.000 1.150 99 T CB -0.511 68.329 68.868 -0.048 0.000 0.864 99 T HN 0.557 nan 8.240 nan 0.000 0.427 100 Q N 0.586 120.337 119.800 -0.082 0.000 2.167 100 Q HA 0.090 4.430 4.340 0.001 0.000 0.202 100 Q C 2.667 178.634 176.000 -0.054 0.000 0.970 100 Q CA 1.227 56.996 55.803 -0.058 0.000 0.855 100 Q CB -0.306 28.396 28.738 -0.059 0.000 0.911 100 Q HN 0.559 nan 8.270 nan 0.000 0.438 101 A N 0.595 123.359 122.820 -0.094 0.000 1.898 101 A HA -0.167 4.153 4.320 0.001 0.000 0.216 101 A C 2.033 179.595 177.584 -0.036 0.000 1.181 101 A CA 1.221 53.213 52.037 -0.076 0.000 0.620 101 A CB -0.417 18.505 19.000 -0.130 0.000 0.819 101 A HN 0.286 nan 8.150 nan 0.000 0.442 102 M N -0.433 119.142 119.600 -0.041 0.000 2.117 102 M HA -0.157 4.323 4.480 0.001 0.000 0.262 102 M C 1.521 177.829 176.300 0.013 0.000 1.065 102 M CA 1.671 56.977 55.300 0.009 0.000 1.114 102 M CB -0.556 32.065 32.600 0.034 0.000 1.361 102 M HN 0.337 nan 8.290 nan 0.000 0.408 103 D N 0.609 121.012 120.400 0.004 0.000 2.097 103 D HA -0.105 4.536 4.640 0.001 0.000 0.195 103 D C 2.068 178.387 176.300 0.032 0.000 0.989 103 D CA 1.319 55.325 54.000 0.010 0.000 0.827 103 D CB -0.446 40.356 40.800 0.004 0.000 0.966 103 D HN 0.320 nan 8.370 nan 0.000 0.456 104 L N 0.194 121.450 121.223 0.055 0.000 2.093 104 L HA -0.128 4.213 4.340 0.001 0.000 0.208 104 L C 2.520 179.500 176.870 0.184 0.000 1.085 104 L CA 0.695 55.620 54.840 0.142 0.000 0.755 104 L CB -0.245 41.876 42.059 0.102 0.000 0.904 104 L HN 0.099 nan 8.230 nan 0.000 0.435 105 C N -0.549 118.804 119.300 0.088 0.000 2.448 105 C HA -0.108 4.353 4.460 0.001 0.000 0.280 105 C C 2.815 177.827 174.990 0.038 0.000 1.398 105 C CA 0.469 59.530 59.018 0.073 0.000 1.774 105 C CB -0.647 27.119 27.740 0.043 0.000 1.888 105 C HN 0.421 nan 8.230 nan 0.000 0.519 106 K N 1.527 121.937 120.400 0.017 0.000 2.031 106 K HA -0.139 4.181 4.320 0.001 0.000 0.205 106 K C 2.217 178.783 176.600 -0.057 0.000 1.049 106 K CA 1.139 57.413 56.287 -0.023 0.000 0.939 106 K CB -0.230 32.257 32.500 -0.021 0.000 0.717 106 K HN 0.406 nan 8.250 nan 0.000 0.438 107 K N -0.350 120.009 120.400 -0.068 0.000 2.097 107 K HA -0.170 4.151 4.320 0.001 0.000 0.206 107 K C 0.891 177.269 176.600 -0.370 0.000 1.049 107 K CA 1.526 57.679 56.287 -0.223 0.000 0.933 107 K CB -0.016 32.326 32.500 -0.264 0.000 0.717 107 K HN 0.213 nan 8.250 nan 0.000 0.442 108 Y N 0.203 120.451 120.300 -0.087 0.000 2.507 108 Y HA 0.182 4.732 4.550 0.001 0.000 0.254 108 Y C -0.027 175.784 175.900 -0.149 0.000 1.171 108 Y CA -0.468 57.561 58.100 -0.119 0.000 1.238 108 Y CB 0.232 38.635 38.460 -0.096 0.000 1.148 108 Y HN 0.137 nan 8.280 nan 0.000 0.525 109 N N 1.500 120.182 118.700 -0.030 0.000 2.688 109 N HA -0.200 4.540 4.740 0.001 0.000 0.258 109 N C -1.347 174.130 175.510 -0.055 0.000 1.016 109 N CA 0.627 53.632 53.050 -0.074 0.000 0.747 109 N CB -1.125 37.292 38.487 -0.116 0.000 0.895 109 N HN 0.407 nan 8.380 nan 0.000 0.543 110 L N -0.022 121.187 121.223 -0.024 0.000 2.256 110 L HA 0.507 4.847 4.340 0.001 0.000 0.261 110 L C -0.058 176.779 176.870 -0.055 0.000 1.022 110 L CA -1.148 53.695 54.840 0.006 0.000 0.828 110 L CB 0.759 42.864 42.059 0.077 0.000 1.374 110 L HN -0.035 nan 8.230 nan 0.000 0.436 111 Y N 1.002 121.352 120.300 0.084 0.000 2.393 111 Y HA 0.156 4.706 4.550 0.001 0.000 0.338 111 Y C -1.586 174.344 175.900 0.049 0.000 1.029 111 Y CA -1.429 56.718 58.100 0.078 0.000 1.239 111 Y CB 0.573 39.097 38.460 0.106 0.000 1.170 111 Y HN 0.347 nan 8.280 nan 0.000 0.515 112 P HA -0.197 nan 4.420 nan 0.000 0.218 112 P C 1.493 178.852 177.300 0.099 0.000 1.148 112 P CA 2.020 65.183 63.100 0.107 0.000 0.822 112 P CB 0.200 31.966 31.700 0.110 0.000 0.784 113 S N -1.211 114.577 115.700 0.147 0.000 2.382 113 S HA -0.109 4.362 4.470 0.001 0.000 0.228 113 S C 1.980 176.580 174.600 0.001 0.000 1.027 113 S CA 1.353 59.586 58.200 0.055 0.000 0.991 113 S CB -1.707 61.451 63.200 -0.069 0.000 0.823 113 S HN -0.023 nan 8.310 nan 0.000 0.469 114 V N 1.938 121.885 119.914 0.056 0.000 2.453 114 V HA -0.034 4.087 4.120 0.001 0.000 0.247 114 V C 2.567 178.670 176.094 0.015 0.000 1.048 114 V CA 1.899 64.219 62.300 0.033 0.000 1.049 114 V CB -0.711 31.176 31.823 0.106 0.000 0.672 114 V HN 0.560 nan 8.190 nan 0.000 0.457 115 M N -0.348 119.275 119.600 0.038 0.000 2.117 115 M HA -0.158 4.322 4.480 0.001 0.000 0.262 115 M C 2.089 178.414 176.300 0.040 0.000 1.065 115 M CA 2.086 57.408 55.300 0.037 0.000 1.114 115 M CB -0.171 32.443 32.600 0.023 0.000 1.361 115 M HN 0.250 nan 8.290 nan 0.000 0.408 116 I N 0.369 120.928 120.570 -0.019 0.000 2.252 116 I HA -0.217 3.954 4.170 0.001 0.000 0.245 116 I C 2.655 178.735 176.117 -0.063 0.000 1.102 116 I CA 1.163 62.423 61.300 -0.067 0.000 1.385 116 I CB -0.640 37.287 38.000 -0.121 0.000 1.064 116 I HN 0.370 nan 8.210 nan 0.000 0.414 117 A N 0.039 122.816 122.820 -0.072 0.000 1.902 117 A HA -0.252 4.069 4.320 0.001 0.000 0.217 117 A C 2.292 179.775 177.584 -0.169 0.000 1.181 117 A CA 1.527 53.484 52.037 -0.135 0.000 0.623 117 A CB -0.602 18.328 19.000 -0.117 0.000 0.818 117 A HN 0.448 nan 8.150 nan 0.000 0.443 118 Q N -0.844 118.906 119.800 -0.083 0.000 2.084 118 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 118 Q C 2.470 178.443 176.000 -0.045 0.000 0.978 118 Q CA 1.413 57.206 55.803 -0.016 0.000 0.844 118 Q CB -0.360 28.430 28.738 0.087 0.000 0.898 118 Q HN 0.695 nan 8.270 nan 0.000 0.426 119 A N 0.929 123.707 122.820 -0.070 0.000 1.902 119 A HA -0.130 4.190 4.320 0.001 0.000 0.217 119 A C 2.255 179.640 177.584 -0.331 0.000 1.181 119 A CA 1.650 53.467 52.037 -0.367 0.000 0.623 119 A CB -0.663 18.238 19.000 -0.166 0.000 0.818 119 A HN 0.413 nan 8.150 nan 0.000 0.443 120 A N -0.806 121.833 122.820 -0.302 0.000 1.930 120 A HA 0.038 4.359 4.320 0.001 0.000 0.217 120 A C 2.119 179.160 177.584 -0.905 0.000 1.175 120 A CA 1.644 53.185 52.037 -0.827 0.000 0.627 120 A CB -0.519 17.788 19.000 -1.155 0.000 0.815 120 A HN 0.566 nan 8.150 nan 0.000 0.443 121 L N -0.265 120.615 121.223 -0.571 0.000 2.044 121 L HA -0.062 4.278 4.340 0.001 0.000 0.205 121 L C 2.070 178.794 176.870 -0.243 0.000 1.075 121 L CA 2.018 56.628 54.840 -0.384 0.000 0.747 121 L CB -0.473 41.444 42.059 -0.236 0.000 0.903 121 L HN 0.340 nan 8.230 nan 0.000 0.435 122 E N -0.905 119.181 120.200 -0.190 0.000 2.285 122 E HA -0.053 4.297 4.350 0.001 0.000 0.194 122 E C 2.073 178.563 176.600 -0.182 0.000 0.997 122 E CA 1.045 57.397 56.400 -0.080 0.000 0.845 122 E CB -0.067 29.664 29.700 0.051 0.000 0.782 122 E HN 0.648 nan 8.360 nan 0.000 0.491 123 S N 0.357 115.854 115.700 -0.337 0.000 2.539 123 S HA 0.019 4.489 4.470 0.001 0.000 0.221 123 S C 0.600 175.000 174.600 -0.335 0.000 0.987 123 S CA 0.146 58.148 58.200 -0.331 0.000 0.929 123 S CB -0.079 62.876 63.200 -0.408 0.000 0.832 123 S HN 0.102 nan 8.310 nan 0.000 0.492 124 N N 1.187 119.663 118.700 -0.372 0.000 2.708 124 N HA -0.224 4.517 4.740 0.001 0.000 0.255 124 N C -0.763 174.601 175.510 -0.243 0.000 1.046 124 N CA 0.972 53.855 53.050 -0.279 0.000 0.715 124 N CB -2.597 35.833 38.487 -0.095 0.000 0.895 124 N HN 0.720 nan 8.380 nan 0.000 0.545 125 W N -1.171 119.777 121.300 -0.586 0.000 5.121 125 W HA -0.205 4.455 4.660 0.001 0.000 0.372 125 W C 1.552 177.458 176.519 -1.022 0.000 1.394 125 W CA 1.113 57.907 57.345 -0.920 0.000 0.885 125 W CB -1.613 27.740 29.460 -0.178 0.000 2.520 125 W HN 1.245 nan 8.180 nan 0.000 1.455 126 G N -0.914 107.349 108.800 -0.895 0.000 2.160 126 G HA2 -0.384 3.577 3.960 0.001 0.000 0.251 126 G HA3 -0.384 3.577 3.960 0.001 0.000 0.251 126 G C 0.966 175.810 174.900 -0.094 0.000 1.008 126 G CA 0.398 45.305 45.100 -0.321 0.000 0.724 126 G HN 0.508 nan 8.290 nan 0.000 0.514 127 R N 0.147 120.568 120.500 -0.130 0.000 2.365 127 R HA 0.255 4.595 4.340 0.001 0.000 0.223 127 R C 1.727 177.971 176.300 -0.093 0.000 0.899 127 R CA 0.575 56.619 56.100 -0.095 0.000 1.059 127 R CB 0.349 30.576 30.300 -0.122 0.000 1.086 127 R HN 0.606 nan 8.270 nan 0.000 0.522 128 S N 0.501 116.138 115.700 -0.106 0.000 2.584 128 S HA 0.010 4.480 4.470 0.001 0.000 0.270 128 S C 1.018 175.562 174.600 -0.094 0.000 1.346 128 S CA -0.503 57.638 58.200 -0.099 0.000 1.018 128 S CB 1.570 64.703 63.200 -0.112 0.000 0.899 128 S HN 0.030 nan 8.310 nan 0.000 0.542 129 E N 0.289 120.428 120.200 -0.101 0.000 2.153 129 E HA -0.035 4.316 4.350 0.001 0.000 0.194 129 E C 1.560 178.092 176.600 -0.114 0.000 0.988 129 E CA 0.861 57.200 56.400 -0.102 0.000 0.811 129 E CB -0.308 29.331 29.700 -0.101 0.000 0.746 129 E HN 0.630 nan 8.360 nan 0.000 0.466 130 L N -0.782 120.357 121.223 -0.141 0.000 2.109 130 L HA 0.073 4.413 4.340 0.001 0.000 0.207 130 L C 2.142 178.990 176.870 -0.036 0.000 1.086 130 L CA 1.854 56.621 54.840 -0.122 0.000 0.760 130 L CB -1.080 40.852 42.059 -0.211 0.000 0.910 130 L HN 0.241 nan 8.230 nan 0.000 0.437 131 G N -0.334 108.443 108.800 -0.038 0.000 2.394 131 G HA2 -0.150 3.810 3.960 0.001 0.000 0.215 131 G HA3 -0.150 3.810 3.960 0.001 0.000 0.215 131 G C 0.880 175.848 174.900 0.114 0.000 1.165 131 G CA 0.236 45.355 45.100 0.032 0.000 0.784 131 G HN 0.440 nan 8.290 nan 0.000 0.535 132 K N 0.268 120.668 120.400 0.000 0.000 2.117 132 K HA 0.671 4.991 4.320 0.001 0.000 0.240 132 K C 0.135 176.535 176.600 -0.333 0.000 1.031 132 K CA -0.370 55.887 56.287 -0.050 0.000 0.909 132 K CB 0.860 33.332 32.500 -0.046 0.000 1.097 132 K HN 0.031 nan 8.250 nan 0.000 0.492 133 A N 1.459 123.976 122.820 -0.505 0.000 2.483 133 A HA 0.139 4.459 4.320 0.001 0.000 0.238 133 A C -1.510 175.836 177.584 -0.396 0.000 1.070 133 A CA -1.001 50.539 52.037 -0.827 0.000 0.770 133 A CB -0.491 18.235 19.000 -0.457 0.000 1.008 133 A HN 0.780 nan 8.150 nan 0.000 0.497 134 P HA 0.123 nan 4.420 nan 0.000 0.263 134 P C -0.083 177.043 177.300 -0.290 0.000 1.448 134 P CA -0.040 62.842 63.100 -0.363 0.000 0.983 134 P CB 0.367 32.026 31.700 -0.069 0.000 1.481 135 N N 0.227 118.733 118.700 -0.325 0.000 2.368 135 N HA -0.033 4.707 4.740 0.001 0.000 0.178 135 N C 0.422 176.044 175.510 0.187 0.000 1.021 135 N CA 0.485 53.519 53.050 -0.027 0.000 0.875 135 N CB -0.551 37.928 38.487 -0.013 0.000 1.020 135 N HN 0.106 nan 8.380 nan 0.000 0.433 136 Y N -0.505 119.888 120.300 0.155 0.000 4.490 136 Y HA -0.221 4.329 4.550 0.001 0.000 0.233 136 Y C 0.207 176.309 175.900 0.337 0.000 1.101 136 Y CA 0.058 58.295 58.100 0.228 0.000 2.010 136 Y CB -2.244 36.276 38.460 0.101 0.000 1.622 136 Y HN 0.088 nan 8.280 nan 0.000 0.675 137 N N 1.756 120.698 118.700 0.403 0.000 2.719 137 N HA 0.229 4.969 4.740 0.001 0.000 0.243 137 N C 0.699 176.326 175.510 0.194 0.000 1.104 137 N CA 0.073 53.382 53.050 0.432 0.000 0.981 137 N CB 0.160 38.895 38.487 0.413 0.000 1.290 137 N HN 0.477 nan 8.380 nan 0.000 0.513 138 L N 1.372 122.636 121.223 0.068 0.000 2.201 138 L HA -0.021 4.320 4.340 0.001 0.000 0.212 138 L C 0.754 177.400 176.870 -0.373 0.000 1.105 138 L CA 1.034 55.717 54.840 -0.261 0.000 0.775 138 L CB -0.203 41.513 42.059 -0.571 0.000 0.913 138 L HN 0.387 nan 8.230 nan 0.000 0.440 139 F N -0.553 119.459 119.950 0.102 0.000 2.664 139 F HA 0.328 4.855 4.527 0.001 0.000 0.303 139 F C 1.624 177.533 175.800 0.183 0.000 1.092 139 F CA 0.144 58.232 58.000 0.147 0.000 1.305 139 F CB -0.010 39.097 39.000 0.178 0.000 1.054 139 F HN 0.062 nan 8.300 nan 0.000 0.565 140 G N 1.695 110.667 108.800 0.286 0.000 2.273 140 G HA2 -0.279 3.682 3.960 0.001 0.000 0.280 140 G HA3 -0.279 3.682 3.960 0.001 0.000 0.280 140 G C 0.082 175.263 174.900 0.467 0.000 1.047 140 G CA -0.350 44.915 45.100 0.276 0.000 0.869 140 G HN 0.141 nan 8.290 nan 0.000 0.502 141 I N 0.298 121.147 120.570 0.465 0.000 2.533 141 I HA 0.179 4.349 4.170 0.001 0.000 0.284 141 I C 1.140 177.464 176.117 0.345 0.000 1.109 141 I CA -0.154 61.374 61.300 0.381 0.000 1.412 141 I CB 0.645 38.872 38.000 0.379 0.000 1.396 141 I HN 0.163 nan 8.210 nan 0.000 0.543 142 K N 3.620 124.106 120.400 0.143 0.000 2.154 142 K HA 0.556 4.876 4.320 0.001 0.000 0.264 142 K C 0.673 177.251 176.600 -0.038 0.000 1.008 142 K CA 0.203 56.421 56.287 -0.115 0.000 0.937 142 K CB 0.990 33.345 32.500 -0.241 0.000 1.002 142 K HN 0.900 nan 8.250 nan 0.000 0.469 143 G N 0.413 109.157 108.800 -0.094 0.000 2.501 143 G HA2 -0.181 3.780 3.960 0.001 0.000 0.213 143 G HA3 -0.181 3.780 3.960 0.001 0.000 0.213 143 G C -0.900 173.995 174.900 -0.009 0.000 1.158 143 G CA -0.214 44.865 45.100 -0.035 0.000 1.079 143 G HN 0.842 nan 8.290 nan 0.000 0.586 144 S N -1.441 114.264 115.700 0.009 0.000 2.651 144 S HA 0.721 5.191 4.470 0.001 0.000 0.279 144 S C -1.354 173.269 174.600 0.038 0.000 1.148 144 S CA -0.105 58.099 58.200 0.007 0.000 0.837 144 S CB 2.411 65.609 63.200 -0.002 0.000 1.138 144 S HN 2.042 nan 8.310 nan 0.000 0.478 145 Y N 1.600 121.820 120.300 -0.132 0.000 2.332 145 Y HA 0.438 4.988 4.550 0.001 0.000 0.326 145 Y C -0.264 175.613 175.900 -0.039 0.000 0.978 145 Y CA -0.449 57.588 58.100 -0.105 0.000 1.205 145 Y CB 0.623 38.916 38.460 -0.279 0.000 1.131 145 Y HN 0.876 nan 8.280 nan 0.000 0.462 146 N N 4.523 122.944 118.700 -0.464 0.000 2.705 146 N HA -0.211 4.530 4.740 0.001 0.000 0.255 146 N C 1.028 176.468 175.510 -0.117 0.000 1.008 146 N CA 1.734 54.594 53.050 -0.316 0.000 0.742 146 N CB -1.177 37.072 38.487 -0.398 0.000 0.906 146 N HN 1.370 nan 8.380 nan 0.000 0.541 147 G N -1.872 106.883 108.800 -0.074 0.000 2.245 147 G HA2 -0.374 3.586 3.960 0.001 0.000 0.264 147 G HA3 -0.374 3.586 3.960 0.001 0.000 0.264 147 G C 0.041 174.939 174.900 -0.003 0.000 0.985 147 G CA 0.881 45.963 45.100 -0.030 0.000 0.625 147 G HN 0.428 nan 8.290 nan 0.000 0.536 148 K N 1.040 121.450 120.400 0.016 0.000 2.172 148 K HA 0.690 5.010 4.320 0.001 0.000 0.276 148 K C 0.375 176.991 176.600 0.026 0.000 1.013 148 K CA 0.410 56.720 56.287 0.038 0.000 0.913 148 K CB 1.768 34.314 32.500 0.077 0.000 1.055 148 K HN 0.862 nan 8.250 nan 0.000 0.461 149 S N -0.219 115.499 115.700 0.030 0.000 2.656 149 S HA 0.603 5.074 4.470 0.001 0.000 0.273 149 S C -1.416 173.218 174.600 0.057 0.000 1.168 149 S CA -0.850 57.373 58.200 0.038 0.000 0.817 149 S CB 1.755 64.973 63.200 0.029 0.000 1.146 149 S HN 0.309 nan 8.310 nan 0.000 0.475 150 V N 1.092 121.063 119.914 0.095 0.000 2.808 150 V HA 0.733 4.854 4.120 0.001 0.000 0.308 150 V C -0.972 175.216 176.094 0.157 0.000 1.099 150 V CA -0.119 62.241 62.300 0.100 0.000 0.920 150 V CB 2.071 33.943 31.823 0.082 0.000 1.014 150 V HN 1.165 nan 8.190 nan 0.000 0.425 151 T N 8.508 123.131 114.554 0.114 0.000 2.837 151 T HA 0.754 5.105 4.350 0.001 0.000 0.285 151 T C -0.235 174.547 174.700 0.138 0.000 0.984 151 T CA -0.242 61.937 62.100 0.130 0.000 1.049 151 T CB 0.973 69.880 68.868 0.065 0.000 0.947 151 T HN 0.982 nan 8.240 nan 0.000 0.472 152 M N 0.246 119.970 119.600 0.205 0.000 2.682 152 M HA 0.595 5.075 4.480 0.001 0.000 0.272 152 M C -1.511 174.868 176.300 0.131 0.000 1.232 152 M CA -1.279 54.090 55.300 0.116 0.000 0.849 152 M CB 1.601 34.219 32.600 0.030 0.000 1.695 152 M HN 0.040 nan 8.290 nan 0.000 0.481 153 K N 1.513 121.926 120.400 0.022 0.000 2.355 153 K HA 0.432 4.752 4.320 0.001 0.000 0.270 153 K C -0.486 176.095 176.600 -0.032 0.000 1.003 153 K CA 0.249 56.512 56.287 -0.040 0.000 0.957 153 K CB 1.264 33.682 32.500 -0.136 0.000 0.939 153 K HN 0.814 nan 8.250 nan 0.000 0.482 154 T N 1.257 115.780 114.554 -0.052 0.000 2.868 154 T HA 0.418 4.769 4.350 0.001 0.000 0.306 154 T C -1.461 173.179 174.700 -0.101 0.000 1.224 154 T CA -0.707 61.396 62.100 0.005 0.000 1.012 154 T CB 0.407 69.444 68.868 0.282 0.000 1.221 154 T HN 0.461 nan 8.240 nan 0.000 0.499 155 W N 2.577 123.926 121.300 0.081 0.000 2.272 155 W HA 0.540 5.200 4.660 0.001 0.000 0.318 155 W C 0.674 177.259 176.519 0.110 0.000 1.255 155 W CA -0.370 57.036 57.345 0.102 0.000 1.200 155 W CB 0.717 30.248 29.460 0.117 0.000 1.170 155 W HN 0.432 nan 8.180 nan 0.000 0.549 156 E N 1.997 122.308 120.200 0.186 0.000 2.369 156 E HA 0.306 4.656 4.350 0.001 0.000 0.270 156 E C -1.903 174.603 176.600 -0.156 0.000 0.909 156 E CA -1.312 55.024 56.400 -0.106 0.000 0.775 156 E CB 2.812 32.194 29.700 -0.530 0.000 1.270 156 E HN 0.461 nan 8.360 nan 0.000 0.445 157 Y N 0.565 120.659 120.300 -0.343 0.000 2.462 157 Y HA 0.453 5.004 4.550 0.001 0.000 0.346 157 Y C -0.915 174.886 175.900 -0.165 0.000 0.976 157 Y CA -0.404 57.385 58.100 -0.519 0.000 1.044 157 Y CB 1.727 39.383 38.460 -1.340 0.000 1.230 157 Y HN 0.530 nan 8.280 nan 0.000 0.455 158 S N 2.917 118.089 115.700 -0.879 0.000 2.536 158 S HA 0.208 4.678 4.470 0.001 0.000 0.271 158 S C -0.221 173.859 174.600 -0.867 0.000 1.134 158 S CA -0.720 57.145 58.200 -0.559 0.000 0.897 158 S CB 1.600 64.689 63.200 -0.185 0.000 1.094 158 S HN 0.790 nan 8.310 nan 0.000 0.473 159 D N 2.273 122.440 120.400 -0.389 0.000 2.190 159 D HA -0.099 4.542 4.640 0.001 0.000 0.200 159 D C 1.695 177.869 176.300 -0.210 0.000 0.992 159 D CA 2.114 55.993 54.000 -0.201 0.000 0.854 159 D CB -0.064 40.714 40.800 -0.038 0.000 0.936 159 D HN 0.525 nan 8.370 nan 0.000 0.462 160 S N -0.604 114.970 115.700 -0.210 0.000 2.357 160 S HA -0.085 4.386 4.470 0.001 0.000 0.221 160 S C 1.869 176.362 174.600 -0.179 0.000 1.031 160 S CA 0.867 58.971 58.200 -0.161 0.000 0.982 160 S CB -0.048 63.067 63.200 -0.142 0.000 0.853 160 S HN 0.261 nan 8.310 nan 0.000 0.458 161 K N 0.389 120.643 120.400 -0.244 0.000 2.367 161 K HA 0.286 4.607 4.320 0.001 0.000 0.195 161 K C 0.948 177.469 176.600 -0.132 0.000 1.060 161 K CA 0.648 56.809 56.287 -0.210 0.000 1.022 161 K CB 0.317 32.595 32.500 -0.369 0.000 0.894 161 K HN 0.401 nan 8.250 nan 0.000 0.540 162 G N 0.803 109.417 108.800 -0.309 0.000 2.508 162 G HA2 -0.276 3.684 3.960 0.001 0.000 0.220 162 G HA3 -0.276 3.684 3.960 0.001 0.000 0.220 162 G C -1.333 173.505 174.900 -0.105 0.000 1.287 162 G CA -0.319 44.622 45.100 -0.265 0.000 0.916 162 G HN 0.266 nan 8.290 nan 0.000 0.574 163 W N 1.337 122.836 121.300 0.331 0.000 2.311 163 W HA 0.630 5.290 4.660 0.001 0.000 0.310 163 W C 0.497 177.347 176.519 0.551 0.000 1.274 163 W CA 0.551 58.145 57.345 0.415 0.000 1.215 163 W CB 0.555 30.131 29.460 0.193 0.000 1.227 163 W HN 0.716 nan 8.180 nan 0.000 0.523 164 Y N -0.083 120.636 120.300 0.699 0.000 2.597 164 Y HA 0.555 5.105 4.550 0.001 0.000 0.340 164 Y C -0.689 175.381 175.900 0.285 0.000 1.097 164 Y CA -1.830 56.540 58.100 0.450 0.000 1.037 164 Y CB 0.939 39.516 38.460 0.194 0.000 1.305 164 Y HN 0.398 nan 8.280 nan 0.000 0.463 165 Q N 2.534 122.339 119.800 0.009 0.000 2.205 165 Q HA 0.743 5.084 4.340 0.001 0.000 0.249 165 Q C -1.320 174.656 176.000 -0.041 0.000 0.948 165 Q CA -1.026 54.593 55.803 -0.307 0.000 0.895 165 Q CB 2.863 31.290 28.738 -0.519 0.000 1.249 165 Q HN 0.792 nan 8.270 nan 0.000 0.458 166 I N 0.399 120.918 120.570 -0.086 0.000 2.882 166 I HA 0.195 4.365 4.170 0.001 0.000 0.298 166 I C -1.571 174.544 176.117 -0.003 0.000 1.462 166 I CA -0.758 60.552 61.300 0.016 0.000 1.000 166 I CB 2.357 40.412 38.000 0.091 0.000 1.340 166 I HN 0.584 nan 8.210 nan 0.000 0.462 167 N N 3.993 122.702 118.700 0.014 0.000 2.520 167 N HA 0.655 5.395 4.740 0.001 0.000 0.273 167 N C -0.756 174.764 175.510 0.016 0.000 1.155 167 N CA 0.050 53.116 53.050 0.026 0.000 0.967 167 N CB 1.735 40.233 38.487 0.019 0.000 1.092 167 N HN 0.637 nan 8.380 nan 0.000 0.457 168 A N 2.232 125.070 122.820 0.031 0.000 2.527 168 A HA 0.528 4.849 4.320 0.001 0.000 0.293 168 A C -0.771 176.724 177.584 -0.148 0.000 1.117 168 A CA -0.867 51.093 52.037 -0.129 0.000 0.723 168 A CB 1.147 19.956 19.000 -0.320 0.000 1.313 168 A HN 0.597 nan 8.150 nan 0.000 0.411 169 N N 0.394 118.941 118.700 -0.256 0.000 2.426 169 N HA 0.607 5.347 4.740 0.001 0.000 0.275 169 N C -1.628 173.688 175.510 -0.323 0.000 1.019 169 N CA 0.346 53.306 53.050 -0.151 0.000 0.941 169 N CB 0.838 39.275 38.487 -0.082 0.000 1.123 169 N HN 0.458 nan 8.380 nan 0.000 0.486 170 F N 0.517 120.479 119.950 0.020 0.000 2.522 170 F HA 0.528 5.055 4.527 0.001 0.000 0.324 170 F C 0.829 176.629 175.800 -0.000 0.000 1.077 170 F CA -1.081 56.938 58.000 0.031 0.000 0.944 170 F CB 1.189 40.218 39.000 0.048 0.000 1.175 170 F HN 0.360 nan 8.300 nan 0.000 0.468 171 A N 2.802 125.716 122.820 0.157 0.000 2.520 171 A HA 0.263 4.584 4.320 0.001 0.000 0.235 171 A C -0.151 177.338 177.584 -0.158 0.000 1.065 171 A CA -0.135 51.854 52.037 -0.080 0.000 0.764 171 A CB 0.142 18.996 19.000 -0.242 0.000 1.002 171 A HN 0.736 nan 8.150 nan 0.000 0.502 172 K N 2.057 122.327 120.400 -0.216 0.000 2.450 172 K HA 0.510 4.831 4.320 0.001 0.000 0.257 172 K C -1.803 174.705 176.600 -0.152 0.000 0.953 172 K CA -0.335 55.898 56.287 -0.090 0.000 0.844 172 K CB 0.706 33.224 32.500 0.031 0.000 1.103 172 K HN 0.679 nan 8.250 nan 0.000 0.429 173 Y N 3.196 123.579 120.300 0.138 0.000 2.496 173 Y HA 0.294 4.844 4.550 0.001 0.000 0.331 173 Y C -1.587 174.361 175.900 0.080 0.000 1.140 173 Y CA -2.335 55.756 58.100 -0.014 0.000 1.166 173 Y CB 1.167 39.544 38.460 -0.139 0.000 1.249 173 Y HN 0.568 nan 8.280 nan 0.000 0.479 174 P HA -0.070 nan 4.420 nan 0.000 0.218 174 P C -0.377 176.706 177.300 -0.361 0.000 1.149 174 P CA 1.420 64.522 63.100 0.004 0.000 0.817 174 P CB 0.374 32.092 31.700 0.030 0.000 0.785 175 S N -3.871 111.556 115.700 -0.454 0.000 2.655 175 S HA 0.226 4.697 4.470 0.001 0.000 0.266 175 S C 0.446 174.810 174.600 -0.394 0.000 1.149 175 S CA -0.705 56.941 58.200 -0.923 0.000 0.818 175 S CB -0.162 62.683 63.200 -0.592 0.000 1.130 175 S HN 0.042 nan 8.310 nan 0.000 0.476 176 H N 0.388 119.294 119.070 -0.273 0.000 2.456 176 H HA 0.003 4.559 4.556 0.001 0.000 0.296 176 H C 2.074 177.301 175.328 -0.167 0.000 1.079 176 H CA 1.564 57.546 56.048 -0.110 0.000 1.322 176 H CB 0.061 29.796 29.762 -0.045 0.000 1.388 176 H HN 0.602 nan 8.280 nan 0.000 0.538 177 K N 1.166 121.528 120.400 -0.064 0.000 2.032 177 K HA -0.204 4.116 4.320 0.001 0.000 0.209 177 K C 1.613 178.140 176.600 -0.121 0.000 1.048 177 K CA 1.867 58.109 56.287 -0.075 0.000 0.927 177 K CB 0.181 32.641 32.500 -0.067 0.000 0.712 177 K HN 0.218 nan 8.250 nan 0.000 0.441 178 E N 0.135 120.219 120.200 -0.193 0.000 2.150 178 E HA -0.109 4.241 4.350 0.001 0.000 0.193 178 E C 1.930 178.205 176.600 -0.542 0.000 0.985 178 E CA 1.034 57.271 56.400 -0.272 0.000 0.814 178 E CB -0.076 29.421 29.700 -0.339 0.000 0.752 178 E HN 0.238 nan 8.360 nan 0.000 0.466 179 S N -0.068 115.161 115.700 -0.786 0.000 2.355 179 S HA -0.100 4.371 4.470 0.001 0.000 0.222 179 S C 1.837 176.319 174.600 -0.197 0.000 1.031 179 S CA 0.844 58.522 58.200 -0.871 0.000 0.993 179 S CB -0.210 62.661 63.200 -0.549 0.000 0.859 179 S HN 0.190 nan 8.310 nan 0.000 0.453 180 L N 1.125 122.318 121.223 -0.050 0.000 2.042 180 L HA -0.096 4.244 4.340 0.001 0.000 0.210 180 L C 2.747 179.537 176.870 -0.134 0.000 1.076 180 L CA 1.944 56.798 54.840 0.024 0.000 0.749 180 L CB -0.562 41.504 42.059 0.011 0.000 0.893 180 L HN 0.457 nan 8.230 nan 0.000 0.432 181 E N 0.212 120.329 120.200 -0.137 0.000 2.110 181 E HA -0.257 4.094 4.350 0.001 0.000 0.193 181 E C 1.689 178.163 176.600 -0.209 0.000 0.988 181 E CA 1.389 57.699 56.400 -0.150 0.000 0.804 181 E CB 0.096 29.780 29.700 -0.027 0.000 0.745 181 E HN 0.353 nan 8.360 nan 0.000 0.458 182 D N 0.164 120.475 120.400 -0.148 0.000 2.123 182 D HA -0.196 4.445 4.640 0.001 0.000 0.196 182 D C 1.674 177.847 176.300 -0.211 0.000 0.992 182 D CA 1.000 54.948 54.000 -0.087 0.000 0.833 182 D CB -0.373 40.459 40.800 0.055 0.000 0.954 182 D HN 0.245 nan 8.370 nan 0.000 0.455 183 N N 0.300 118.765 118.700 -0.391 0.000 2.120 183 N HA -0.176 4.564 4.740 0.001 0.000 0.188 183 N C 1.711 176.982 175.510 -0.397 0.000 1.024 183 N CA 1.495 54.200 53.050 -0.574 0.000 0.852 183 N CB -0.003 37.759 38.487 -1.208 0.000 1.003 183 N HN 0.120 nan 8.380 nan 0.000 0.424 184 A N 1.229 123.804 122.820 -0.408 0.000 1.902 184 A HA -0.112 4.208 4.320 0.001 0.000 0.217 184 A C 2.255 179.499 177.584 -0.566 0.000 1.181 184 A CA 1.271 53.014 52.037 -0.490 0.000 0.623 184 A CB -0.411 18.183 19.000 -0.678 0.000 0.818 184 A HN 0.360 nan 8.150 nan 0.000 0.443 185 K N -0.367 119.703 120.400 -0.549 0.000 2.057 185 K HA -0.157 4.163 4.320 0.001 0.000 0.207 185 K C 2.213 178.759 176.600 -0.090 0.000 1.049 185 K CA 1.623 57.730 56.287 -0.301 0.000 0.931 185 K CB -0.156 32.259 32.500 -0.142 0.000 0.714 185 K HN 0.490 nan 8.250 nan 0.000 0.440 186 K N 1.226 121.577 120.400 -0.082 0.000 2.020 186 K HA -0.157 4.163 4.320 0.001 0.000 0.212 186 K C 2.056 178.712 176.600 0.093 0.000 1.050 186 K CA 1.327 57.627 56.287 0.021 0.000 0.929 186 K CB -0.073 32.416 32.500 -0.017 0.000 0.714 186 K HN 0.056 nan 8.250 nan 0.000 0.443 187 L N 0.119 121.320 121.223 -0.036 0.000 2.027 187 L HA -0.162 4.179 4.340 0.001 0.000 0.206 187 L C 2.769 179.905 176.870 0.442 0.000 1.074 187 L CA 1.273 56.160 54.840 0.078 0.000 0.745 187 L CB -0.432 41.617 42.059 -0.015 0.000 0.898 187 L HN 0.219 nan 8.230 nan 0.000 0.433 188 R N 0.681 121.315 120.500 0.223 0.000 2.062 188 R HA -0.059 4.282 4.340 0.001 0.000 0.226 188 R C 1.842 178.251 176.300 0.181 0.000 1.125 188 R CA 1.491 57.671 56.100 0.133 0.000 0.966 188 R CB -0.345 29.965 30.300 0.016 0.000 0.861 188 R HN 0.282 nan 8.270 nan 0.000 0.433 189 N N -0.057 118.740 118.700 0.161 0.000 2.415 189 N HA 0.136 4.877 4.740 0.001 0.000 0.176 189 N C 0.345 175.966 175.510 0.186 0.000 1.042 189 N CA 1.097 54.234 53.050 0.145 0.000 0.902 189 N CB 0.225 38.770 38.487 0.096 0.000 0.986 189 N HN 0.430 nan 8.380 nan 0.000 0.447 190 G N 1.600 110.559 108.800 0.265 0.000 2.829 190 G HA2 -0.190 3.771 3.960 0.001 0.000 0.628 190 G HA3 -0.190 3.771 3.960 0.001 0.000 0.628 190 G C -2.724 172.209 174.900 0.055 0.000 1.412 190 G CA -0.723 44.517 45.100 0.233 0.000 0.864 190 G HN 0.095 nan 8.290 nan 0.000 0.544 191 P HA 0.238 nan 4.420 nan 0.000 0.273 191 P C 1.263 178.363 177.300 -0.333 0.000 1.250 191 P CA 0.494 63.434 63.100 -0.266 0.000 0.793 191 P CB 0.906 32.248 31.700 -0.597 0.000 1.011 192 S N 0.078 115.691 115.700 -0.145 0.000 2.423 192 S HA -0.111 4.359 4.470 0.001 0.000 0.231 192 S C 1.688 176.274 174.600 -0.022 0.000 1.014 192 S CA 0.530 58.709 58.200 -0.034 0.000 0.965 192 S CB -1.128 62.110 63.200 0.063 0.000 0.785 192 S HN 0.713 nan 8.310 nan 0.000 0.495 193 W N 1.491 122.773 121.300 -0.030 0.000 2.905 193 W HA 0.386 5.046 4.660 0.001 0.000 0.251 193 W C -0.252 176.246 176.519 -0.034 0.000 1.305 193 W CA 0.321 57.639 57.345 -0.044 0.000 1.465 193 W CB -0.399 29.010 29.460 -0.084 0.000 1.122 193 W HN 0.329 nan 8.180 nan 0.000 0.659 194 D N 0.786 120.842 120.400 -0.574 0.000 2.312 194 D HA 0.040 4.681 4.640 0.001 0.000 0.229 194 D C 0.942 177.066 176.300 -0.293 0.000 1.337 194 D CA 0.157 53.917 54.000 -0.400 0.000 0.964 194 D CB 0.931 41.400 40.800 -0.551 0.000 1.456 194 D HN -0.101 nan 8.370 nan 0.000 0.547 195 S N 1.414 117.071 115.700 -0.071 0.000 2.469 195 S HA -0.130 4.340 4.470 0.001 0.000 0.238 195 S C 1.381 176.109 174.600 0.213 0.000 0.998 195 S CA 1.225 59.459 58.200 0.058 0.000 0.957 195 S CB -0.173 63.083 63.200 0.093 0.000 0.764 195 S HN 0.360 nan 8.310 nan 0.000 0.514 196 S N -0.826 114.961 115.700 0.145 0.000 2.568 196 S HA 0.239 4.709 4.470 0.001 0.000 0.232 196 S C 1.067 175.632 174.600 -0.058 0.000 0.975 196 S CA -0.524 57.740 58.200 0.107 0.000 0.949 196 S CB -0.714 62.526 63.200 0.067 0.000 0.829 196 S HN 0.419 nan 8.310 nan 0.000 0.479 197 Y N 2.513 122.691 120.300 -0.205 0.000 2.139 197 Y HA -0.190 4.360 4.550 0.001 0.000 0.282 197 Y C 0.776 176.565 175.900 -0.186 0.000 1.179 197 Y CA 1.350 59.257 58.100 -0.321 0.000 1.161 197 Y CB -0.425 37.614 38.460 -0.703 0.000 0.970 197 Y HN 0.466 nan 8.280 nan 0.000 0.511 198 Y N 0.839 121.154 120.300 0.026 0.000 2.625 198 Y HA 0.142 4.693 4.550 0.001 0.000 0.285 198 Y C 1.843 177.344 175.900 -0.665 0.000 1.168 198 Y CA -0.186 57.916 58.100 0.004 0.000 1.250 198 Y CB -0.531 38.026 38.460 0.162 0.000 1.130 198 Y HN 0.170 nan 8.280 nan 0.000 0.526 199 K N -0.847 118.891 120.400 -1.103 0.000 2.160 199 K HA -0.150 4.170 4.320 0.001 0.000 0.206 199 K C 2.085 177.796 176.600 -1.482 0.000 1.047 199 K CA 1.660 56.706 56.287 -2.069 0.000 0.930 199 K CB -0.703 30.900 32.500 -1.494 0.000 0.720 199 K HN 0.352 nan 8.250 nan 0.000 0.450 200 G N 0.534 108.114 108.800 -2.034 0.000 2.559 200 G HA2 -0.068 3.893 3.960 0.001 0.000 0.216 200 G HA3 -0.068 3.893 3.960 0.001 0.000 0.216 200 G C 1.374 175.929 174.900 -0.575 0.000 1.126 200 G CA 0.473 44.542 45.100 -1.720 0.000 0.778 200 G HN 0.480 nan 8.290 nan 0.000 0.543 201 A N -0.675 121.943 122.820 -0.337 0.000 2.348 201 A HA 0.382 4.702 4.320 0.001 0.000 0.224 201 A C 0.346 178.073 177.584 0.238 0.000 1.227 201 A CA -0.573 51.524 52.037 0.100 0.000 0.885 201 A CB -0.046 19.094 19.000 0.233 0.000 0.933 201 A HN 0.234 nan 8.150 nan 0.000 0.506 202 W N 0.474 121.758 121.300 -0.026 0.000 2.216 202 W HA 0.340 5.000 4.660 0.001 0.000 0.326 202 W C 1.320 177.813 176.519 -0.043 0.000 1.319 202 W CA -1.085 56.243 57.345 -0.029 0.000 1.213 202 W CB 0.258 29.687 29.460 -0.053 0.000 1.171 202 W HN 0.290 nan 8.180 nan 0.000 0.557 203 R N 1.543 122.110 120.500 0.112 0.000 2.120 203 R HA -0.168 4.172 4.340 0.001 0.000 0.234 203 R C 2.061 178.357 176.300 -0.006 0.000 1.123 203 R CA 1.755 57.794 56.100 -0.101 0.000 0.975 203 R CB -0.007 30.089 30.300 -0.339 0.000 0.866 203 R HN 0.515 nan 8.270 nan 0.000 0.446 204 E N -0.366 119.863 120.200 0.048 0.000 2.478 204 E HA -0.153 4.198 4.350 0.001 0.000 0.198 204 E C 0.234 176.871 176.600 0.062 0.000 1.046 204 E CA 0.860 57.288 56.400 0.047 0.000 0.870 204 E CB 0.009 29.735 29.700 0.044 0.000 0.818 204 E HN 0.323 nan 8.360 nan 0.000 0.527 205 N N 0.531 119.275 118.700 0.074 0.000 2.197 205 N HA 0.166 4.907 4.740 0.001 0.000 0.201 205 N C -0.390 175.114 175.510 -0.010 0.000 1.148 205 N CA 0.496 53.543 53.050 -0.005 0.000 0.883 205 N CB 1.332 39.751 38.487 -0.113 0.000 1.012 205 N HN 0.181 nan 8.380 nan 0.000 0.507 206 A N 0.779 123.645 122.820 0.077 0.000 2.267 206 A HA 0.369 4.690 4.320 0.001 0.000 0.315 206 A C 0.939 178.640 177.584 0.195 0.000 1.297 206 A CA -0.532 51.588 52.037 0.138 0.000 0.865 206 A CB 1.073 20.233 19.000 0.266 0.000 1.165 206 A HN -0.056 nan 8.150 nan 0.000 0.513 207 K N 0.666 121.128 120.400 0.104 0.000 2.032 207 K HA -0.083 4.237 4.320 0.001 0.000 0.209 207 K C 1.052 177.736 176.600 0.140 0.000 1.048 207 K CA 2.009 58.355 56.287 0.099 0.000 0.927 207 K CB -0.098 32.426 32.500 0.040 0.000 0.712 207 K HN 0.854 nan 8.250 nan 0.000 0.441 208 T N -3.153 111.428 114.554 0.044 0.000 2.888 208 T HA 0.175 4.526 4.350 0.001 0.000 0.288 208 T C 0.914 175.399 174.700 -0.358 0.000 1.063 208 T CA -0.823 61.221 62.100 -0.093 0.000 1.010 208 T CB 0.737 69.461 68.868 -0.240 0.000 1.214 208 T HN 0.273 nan 8.240 nan 0.000 0.533 209 Y N 0.499 120.401 120.300 -0.665 0.000 2.333 209 Y HA 0.151 4.701 4.550 0.001 0.000 0.290 209 Y C 2.104 177.811 175.900 -0.321 0.000 1.144 209 Y CA 0.880 58.466 58.100 -0.856 0.000 1.228 209 Y CB -0.699 37.334 38.460 -0.712 0.000 0.985 209 Y HN 0.528 nan 8.280 nan 0.000 0.542 210 K N 0.588 120.519 120.400 -0.783 0.000 2.147 210 K HA -0.147 4.173 4.320 0.001 0.000 0.205 210 K C 1.359 177.868 176.600 -0.151 0.000 1.049 210 K CA 1.449 57.480 56.287 -0.428 0.000 0.936 210 K CB -0.206 32.004 32.500 -0.483 0.000 0.722 210 K HN 0.485 nan 8.250 nan 0.000 0.446 211 D N 0.811 121.139 120.400 -0.120 0.000 2.144 211 D HA -0.113 4.528 4.640 0.001 0.000 0.200 211 D C 1.874 178.232 176.300 0.096 0.000 0.978 211 D CA 1.076 55.081 54.000 0.009 0.000 0.833 211 D CB -0.006 40.802 40.800 0.014 0.000 0.961 211 D HN 0.175 nan 8.370 nan 0.000 0.470 212 A N 1.109 123.977 122.820 0.081 0.000 1.873 212 A HA -0.158 4.163 4.320 0.001 0.000 0.215 212 A C 2.436 180.137 177.584 0.194 0.000 1.186 212 A CA 2.575 54.717 52.037 0.174 0.000 0.616 212 A CB -1.031 18.101 19.000 0.219 0.000 0.823 212 A HN 0.371 nan 8.150 nan 0.000 0.442 213 T N -1.980 112.647 114.554 0.122 0.000 2.777 213 T HA 0.049 4.399 4.350 0.001 0.000 0.266 213 T C 1.974 176.763 174.700 0.148 0.000 1.040 213 T CA 1.675 63.846 62.100 0.118 0.000 1.141 213 T CB -0.687 68.222 68.868 0.069 0.000 0.868 213 T HN 0.589 nan 8.240 nan 0.000 0.444 214 A N 0.824 123.719 122.820 0.124 0.000 1.940 214 A HA -0.056 4.265 4.320 0.001 0.000 0.219 214 A C 2.200 179.881 177.584 0.162 0.000 1.176 214 A CA 1.359 53.469 52.037 0.121 0.000 0.631 214 A CB -1.431 17.626 19.000 0.094 0.000 0.814 214 A HN 0.785 nan 8.150 nan 0.000 0.446 215 W N 0.407 121.728 121.300 0.034 0.000 2.388 215 W HA -0.088 4.572 4.660 0.001 0.000 0.294 215 W C 1.571 178.133 176.519 0.071 0.000 1.212 215 W CA 1.373 58.729 57.345 0.018 0.000 1.271 215 W CB -0.155 29.298 29.460 -0.011 0.000 1.126 215 W HN 0.320 nan 8.180 nan 0.000 0.535 216 L N 0.333 121.725 121.223 0.281 0.000 2.141 216 L HA -0.131 4.210 4.340 0.001 0.000 0.209 216 L C 1.551 178.564 176.870 0.239 0.000 1.094 216 L CA 0.784 55.808 54.840 0.306 0.000 0.763 216 L CB -0.894 41.375 42.059 0.349 0.000 0.908 216 L HN -0.118 nan 8.230 nan 0.000 0.437 217 Q N 0.241 120.169 119.800 0.212 0.000 2.300 217 Q HA 0.173 4.514 4.340 0.001 0.000 0.280 217 Q C 1.111 177.116 176.000 0.007 0.000 1.033 217 Q CA 0.839 56.744 55.803 0.171 0.000 0.903 217 Q CB 0.624 29.460 28.738 0.162 0.000 1.195 217 Q HN 0.355 nan 8.270 nan 0.000 0.386 218 G N 3.836 112.635 108.800 -0.001 0.000 2.234 218 G HA2 -0.333 3.627 3.960 0.001 0.000 0.260 218 G HA3 -0.333 3.627 3.960 0.001 0.000 0.260 218 G C 0.858 175.738 174.900 -0.032 0.000 0.987 218 G CA 0.611 45.688 45.100 -0.039 0.000 0.625 218 G HN 0.700 nan 8.290 nan 0.000 0.532 219 R N -1.832 118.654 120.500 -0.023 0.000 2.144 219 R HA 0.308 4.648 4.340 0.001 0.000 0.195 219 R C 2.130 178.612 176.300 0.304 0.000 1.077 219 R CA 0.573 56.697 56.100 0.041 0.000 1.120 219 R CB -0.299 29.774 30.300 -0.379 0.000 1.060 219 R HN 0.316 nan 8.270 nan 0.000 0.520 220 Y N 1.111 121.547 120.300 0.227 0.000 2.263 220 Y HA 0.146 4.697 4.550 0.001 0.000 0.292 220 Y C 0.205 176.085 175.900 -0.034 0.000 1.130 220 Y CA 0.866 59.084 58.100 0.197 0.000 1.179 220 Y CB 0.427 38.941 38.460 0.090 0.000 0.998 220 Y HN 0.071 nan 8.280 nan 0.000 0.532 221 A N -0.870 121.895 122.820 -0.092 0.000 2.515 221 A HA 0.538 4.858 4.320 0.001 0.000 0.298 221 A C -0.776 176.732 177.584 -0.127 0.000 1.059 221 A CA -0.571 51.341 52.037 -0.208 0.000 0.698 221 A CB 0.754 19.464 19.000 -0.483 0.000 1.289 221 A HN 0.035 nan 8.150 nan 0.000 0.404 222 T N 2.220 116.739 114.554 -0.058 0.000 2.723 222 T HA 0.520 4.870 4.350 0.001 0.000 0.297 222 T C -0.957 173.741 174.700 -0.003 0.000 0.925 222 T CA 0.501 62.589 62.100 -0.020 0.000 1.030 222 T CB -0.123 68.742 68.868 -0.004 0.000 0.905 222 T HN 0.650 nan 8.240 nan 0.000 0.502 223 D N 3.201 123.613 120.400 0.021 0.000 2.087 223 D HA -0.015 4.625 4.640 0.001 0.000 0.161 223 D C 0.211 176.572 176.300 0.102 0.000 1.196 223 D CA -0.597 53.447 54.000 0.072 0.000 0.916 223 D CB 0.360 41.231 40.800 0.119 0.000 2.216 223 D HN 0.379 nan 8.370 nan 0.000 0.512 224 N N 1.650 120.393 118.700 0.073 0.000 2.515 224 N HA -0.055 4.685 4.740 0.001 0.000 0.191 224 N C 0.663 176.220 175.510 0.078 0.000 1.182 224 N CA 0.687 53.776 53.050 0.065 0.000 0.879 224 N CB -0.113 38.396 38.487 0.036 0.000 0.984 224 N HN 0.343 nan 8.380 nan 0.000 0.453 225 T N -5.560 109.058 114.554 0.106 0.000 3.145 225 T HA 0.100 4.451 4.350 0.001 0.000 0.281 225 T C 1.030 175.807 174.700 0.130 0.000 1.003 225 T CA -0.631 61.525 62.100 0.094 0.000 0.901 225 T CB -0.580 68.327 68.868 0.066 0.000 1.112 225 T HN 0.021 nan 8.240 nan 0.000 0.535 226 Y N 3.024 123.349 120.300 0.041 0.000 2.081 226 Y HA -0.072 4.478 4.550 0.001 0.000 0.280 226 Y C 2.668 178.595 175.900 0.045 0.000 1.163 226 Y CA 1.774 59.905 58.100 0.051 0.000 1.135 226 Y CB -0.873 37.632 38.460 0.074 0.000 0.970 226 Y HN 0.372 nan 8.280 nan 0.000 0.498 227 A N -1.209 121.665 122.820 0.091 0.000 1.908 227 A HA -0.242 4.079 4.320 0.001 0.000 0.218 227 A C 2.543 180.113 177.584 -0.023 0.000 1.181 227 A CA 2.205 54.250 52.037 0.014 0.000 0.627 227 A CB -1.459 17.581 19.000 0.066 0.000 0.818 227 A HN 0.524 nan 8.150 nan 0.000 0.445 228 S N -0.364 115.339 115.700 0.005 0.000 2.368 228 S HA -0.214 4.256 4.470 0.001 0.000 0.225 228 S C 2.003 176.594 174.600 -0.013 0.000 1.030 228 S CA 1.863 60.068 58.200 0.008 0.000 0.999 228 S CB -0.346 62.867 63.200 0.022 0.000 0.844 228 S HN 0.613 nan 8.310 nan 0.000 0.459 229 K N 0.613 120.982 120.400 -0.051 0.000 2.026 229 K HA -0.007 4.313 4.320 0.001 0.000 0.208 229 K C 2.184 178.714 176.600 -0.117 0.000 1.048 229 K CA 1.623 57.864 56.287 -0.077 0.000 0.929 229 K CB -0.463 31.973 32.500 -0.108 0.000 0.713 229 K HN 0.368 nan 8.250 nan 0.000 0.439 230 L N 1.389 122.483 121.223 -0.214 0.000 2.012 230 L HA -0.231 4.110 4.340 0.001 0.000 0.210 230 L C 1.994 178.837 176.870 -0.045 0.000 1.073 230 L CA 1.067 55.797 54.840 -0.182 0.000 0.748 230 L CB -0.643 41.273 42.059 -0.237 0.000 0.891 230 L HN 0.235 nan 8.230 nan 0.000 0.431 231 N N -0.560 118.151 118.700 0.019 0.000 2.149 231 N HA -0.149 4.592 4.740 0.001 0.000 0.188 231 N C 1.825 177.386 175.510 0.086 0.000 1.019 231 N CA 1.835 54.958 53.050 0.121 0.000 0.857 231 N CB -0.597 37.964 38.487 0.122 0.000 0.997 231 N HN 0.307 nan 8.380 nan 0.000 0.426 232 T N 1.553 116.139 114.554 0.053 0.000 2.777 232 T HA 0.050 4.400 4.350 0.001 0.000 0.266 232 T C 2.173 176.937 174.700 0.107 0.000 1.040 232 T CA 0.497 62.638 62.100 0.068 0.000 1.141 232 T CB -0.193 68.710 68.868 0.059 0.000 0.868 232 T HN 0.105 nan 8.240 nan 0.000 0.444 233 L N 0.314 121.599 121.223 0.104 0.000 2.017 233 L HA -0.052 4.289 4.340 0.001 0.000 0.208 233 L C 2.434 179.415 176.870 0.186 0.000 1.073 233 L CA 1.270 56.225 54.840 0.191 0.000 0.745 233 L CB -0.544 41.539 42.059 0.041 0.000 0.894 233 L HN 0.249 nan 8.230 nan 0.000 0.432 234 I N -0.518 120.076 120.570 0.040 0.000 2.163 234 I HA -0.327 3.843 4.170 0.001 0.000 0.243 234 I C 2.759 178.857 176.117 -0.032 0.000 1.085 234 I CA 1.809 63.069 61.300 -0.067 0.000 1.347 234 I CB -0.329 37.477 38.000 -0.325 0.000 1.044 234 I HN 0.375 nan 8.210 nan 0.000 0.408 235 S N -0.649 115.058 115.700 0.011 0.000 2.406 235 S HA -0.089 4.382 4.470 0.001 0.000 0.228 235 S C 2.033 176.639 174.600 0.009 0.000 1.020 235 S CA 1.150 59.362 58.200 0.021 0.000 0.965 235 S CB -0.342 62.890 63.200 0.053 0.000 0.798 235 S HN 0.293 nan 8.310 nan 0.000 0.488 236 S N 0.525 116.243 115.700 0.030 0.000 2.402 236 S HA 0.089 4.560 4.470 0.001 0.000 0.229 236 S C 0.683 175.113 174.600 -0.285 0.000 1.021 236 S CA 0.860 58.998 58.200 -0.103 0.000 0.974 236 S CB -0.385 62.775 63.200 -0.066 0.000 0.800 236 S HN 0.747 nan 8.310 nan 0.000 0.484 237 Y N 1.297 121.621 120.300 0.040 0.000 2.584 237 Y HA 0.319 4.870 4.550 0.001 0.000 0.254 237 Y C 0.340 176.254 175.900 0.024 0.000 1.177 237 Y CA -0.789 57.342 58.100 0.051 0.000 1.216 237 Y CB -0.172 38.364 38.460 0.128 0.000 1.172 237 Y HN 0.058 nan 8.280 nan 0.000 0.529 238 N N 0.884 119.622 118.700 0.064 0.000 2.705 238 N HA -0.232 4.509 4.740 0.001 0.000 0.255 238 N C 0.543 176.044 175.510 -0.015 0.000 1.008 238 N CA 0.723 53.769 53.050 -0.007 0.000 0.742 238 N CB -1.301 37.160 38.487 -0.044 0.000 0.906 238 N HN 0.512 nan 8.380 nan 0.000 0.541 239 L N -0.406 120.838 121.223 0.034 0.000 2.456 239 L HA -0.092 4.248 4.340 0.001 0.000 0.224 239 L C 2.390 179.276 176.870 0.028 0.000 1.148 239 L CA 1.582 56.494 54.840 0.120 0.000 0.825 239 L CB -0.549 41.579 42.059 0.116 0.000 0.937 239 L HN 0.408 nan 8.230 nan 0.000 0.450 240 T N -2.686 111.804 114.554 -0.107 0.000 3.007 240 T HA -0.226 4.124 4.350 0.001 0.000 0.270 240 T C 1.740 176.402 174.700 -0.064 0.000 1.107 240 T CA 0.985 63.039 62.100 -0.077 0.000 1.118 240 T CB -0.313 68.511 68.868 -0.074 0.000 0.889 240 T HN 0.581 nan 8.240 nan 0.000 0.506 241 Q N 0.225 119.909 119.800 -0.194 0.000 2.234 241 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 241 Q C 1.325 177.151 176.000 -0.290 0.000 0.980 241 Q CA 1.468 57.093 55.803 -0.298 0.000 0.869 241 Q CB -0.791 27.658 28.738 -0.482 0.000 0.912 241 Q HN 0.651 nan 8.270 nan 0.000 0.436 242 Y N 1.250 121.560 120.300 0.016 0.000 2.523 242 Y HA 0.165 4.715 4.550 0.001 0.000 0.279 242 Y C 0.511 176.434 175.900 0.039 0.000 1.139 242 Y CA -0.272 57.840 58.100 0.020 0.000 1.296 242 Y CB 0.166 38.633 38.460 0.011 0.000 1.045 242 Y HN 0.107 nan 8.280 nan 0.000 0.538 243 D N 0.000 120.500 120.400 0.167 0.000 6.856 243 D HA 0.000 4.640 4.640 0.001 0.000 0.175 243 D CA 0.000 54.106 54.000 0.176 0.000 0.868 243 D CB 0.000 40.957 40.800 0.262 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683