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 3kwi_1_A DATA FIRST_RESID 84 DATA SEQUENCE TPASRYITDM TIEELSRDWF MLMPKQKVEG PLCIRIDQAI MDKNIMLKAN DATA SEQUENCE FSVIFDRLET LILLRAFTEE GAIVGEISPL PSFPGHTIED VKNAIGVLIG DATA SEQUENCE GLEYNDNTVR VSKTLQRFAW GS 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.663 174.700 -0.062 0.000 1.109 84 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 84 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 85 P HA 0.426 nan 4.420 nan 0.000 0.266 85 P C 1.346 178.626 177.300 -0.032 0.000 1.195 85 P CA -0.173 62.898 63.100 -0.049 0.000 0.768 85 P CB 0.333 32.007 31.700 -0.044 0.000 0.838 86 A N 2.392 125.191 122.820 -0.035 0.000 2.159 86 A HA -0.254 4.055 4.320 -0.019 0.000 0.222 86 A C 2.337 179.938 177.584 0.027 0.000 1.163 86 A CA 2.208 54.250 52.037 0.008 0.000 0.664 86 A CB -1.213 17.783 19.000 -0.006 0.000 0.803 86 A HN 0.583 nan 8.150 nan 0.000 0.470 87 S N -0.564 115.132 115.700 -0.007 0.000 2.399 87 S HA -0.104 4.355 4.470 -0.019 0.000 0.231 87 S C 1.509 176.086 174.600 -0.038 0.000 1.022 87 S CA 1.103 59.292 58.200 -0.019 0.000 0.983 87 S CB -0.187 62.998 63.200 -0.025 0.000 0.803 87 S HN 0.654 nan 8.310 nan 0.000 0.480 88 R N -0.074 120.401 120.500 -0.041 0.000 2.767 88 R HA 0.224 4.553 4.340 -0.019 0.000 0.377 88 R C -1.373 174.890 176.300 -0.062 0.000 1.151 88 R CA -0.235 55.811 56.100 -0.090 0.000 1.046 88 R CB 0.428 30.669 30.300 -0.099 0.000 1.404 88 R HN 0.400 nan 8.270 nan 0.000 0.580 89 Y N 1.226 121.403 120.300 -0.204 0.000 2.326 89 Y HA 0.333 4.887 4.550 0.006 0.000 0.331 89 Y C -0.754 174.957 175.900 -0.314 0.000 0.962 89 Y CA -1.562 56.397 58.100 -0.234 0.000 1.167 89 Y CB 0.855 39.224 38.460 -0.152 0.000 1.148 89 Y HN -0.052 nan 8.280 nan 0.000 0.463 90 I N 5.549 125.562 120.570 -0.929 0.000 2.353 90 I HA 0.254 4.413 4.170 -0.019 0.000 0.293 90 I C 0.208 175.708 176.117 -1.028 0.000 0.992 90 I CA -0.394 60.326 61.300 -0.966 0.000 1.268 90 I CB 1.196 38.348 38.000 -1.413 0.000 1.387 90 I HN 0.745 nan 8.210 nan 0.000 0.478 91 T N 0.611 114.792 114.554 -0.622 0.000 3.241 91 T HA 0.304 4.642 4.350 -0.019 0.000 0.387 91 T C 0.396 174.962 174.700 -0.224 0.000 1.451 91 T CA -0.728 61.113 62.100 -0.431 0.000 1.363 91 T CB 0.371 69.067 68.868 -0.288 0.000 1.074 91 T HN 0.342 nan 8.240 nan 0.000 0.598 92 D N 2.208 122.505 120.400 -0.170 0.000 2.178 92 D HA 0.043 4.671 4.640 -0.019 0.000 0.201 92 D C 0.723 176.958 176.300 -0.108 0.000 0.980 92 D CA 1.244 55.186 54.000 -0.096 0.000 0.842 92 D CB 0.070 40.855 40.800 -0.024 0.000 0.948 92 D HN 0.561 nan 8.370 nan 0.000 0.472 93 M N 0.257 119.810 119.600 -0.077 0.000 2.404 93 M HA 0.194 4.663 4.480 -0.019 0.000 0.338 93 M C 0.574 176.854 176.300 -0.033 0.000 1.150 93 M CA -0.567 54.702 55.300 -0.052 0.000 1.016 93 M CB 2.109 34.735 32.600 0.043 0.000 1.672 93 M HN -0.148 nan 8.290 nan 0.000 0.448 94 T N -1.223 113.314 114.554 -0.028 0.000 2.701 94 T HA 0.245 4.583 4.350 -0.019 0.000 0.303 94 T C 1.165 175.879 174.700 0.024 0.000 1.030 94 T CA -0.394 61.703 62.100 -0.005 0.000 1.010 94 T CB 0.644 69.508 68.868 -0.007 0.000 1.007 94 T HN 0.595 nan 8.240 nan 0.000 0.532 95 I N 0.321 120.908 120.570 0.028 0.000 2.315 95 I HA -0.115 4.044 4.170 -0.019 0.000 0.248 95 I C 2.999 179.139 176.117 0.039 0.000 1.117 95 I CA 1.376 62.699 61.300 0.037 0.000 1.404 95 I CB -0.418 37.601 38.000 0.032 0.000 1.071 95 I HN 0.786 nan 8.210 nan 0.000 0.419 96 E N 1.579 121.800 120.200 0.035 0.000 2.058 96 E HA -0.259 4.080 4.350 -0.019 0.000 0.194 96 E C 1.915 178.548 176.600 0.055 0.000 0.997 96 E CA 1.707 58.130 56.400 0.039 0.000 0.801 96 E CB -0.023 29.698 29.700 0.034 0.000 0.746 96 E HN 0.536 nan 8.360 nan 0.000 0.450 97 E N 0.341 120.583 120.200 0.071 0.000 2.077 97 E HA -0.136 4.203 4.350 -0.019 0.000 0.193 97 E C 2.440 179.098 176.600 0.096 0.000 0.989 97 E CA 0.846 57.322 56.400 0.126 0.000 0.800 97 E CB -0.097 29.714 29.700 0.184 0.000 0.746 97 E HN 0.261 nan 8.360 nan 0.000 0.452 98 L N 0.743 122.012 121.223 0.077 0.000 2.046 98 L HA -0.166 4.163 4.340 -0.019 0.000 0.208 98 L C 2.389 179.290 176.870 0.051 0.000 1.077 98 L CA 1.468 56.346 54.840 0.064 0.000 0.747 98 L CB -0.230 41.868 42.059 0.066 0.000 0.896 98 L HN 0.197 nan 8.230 nan 0.000 0.432 99 S N -1.740 113.989 115.700 0.048 0.000 2.540 99 S HA 0.043 4.502 4.470 -0.019 0.000 0.218 99 S C 0.949 175.574 174.600 0.041 0.000 0.977 99 S CA -0.488 57.739 58.200 0.044 0.000 0.918 99 S CB -0.065 63.158 63.200 0.038 0.000 0.806 99 S HN 0.238 nan 8.310 nan 0.000 0.496 100 R N 2.141 122.664 120.500 0.038 0.000 2.585 100 R HA 0.029 4.358 4.340 -0.019 0.000 0.275 100 R C -0.883 175.443 176.300 0.043 0.000 1.018 100 R CA 0.065 56.184 56.100 0.032 0.000 1.072 100 R CB 0.125 30.440 30.300 0.024 0.000 0.953 100 R HN 0.151 nan 8.270 nan 0.000 0.419 101 D N 4.892 125.285 120.400 -0.012 0.000 2.351 101 D HA 0.117 4.745 4.640 -0.019 0.000 0.251 101 D C -0.772 175.390 176.300 -0.230 0.000 1.137 101 D CA 0.122 54.034 54.000 -0.148 0.000 0.879 101 D CB 0.527 41.207 40.800 -0.200 0.000 1.181 101 D HN 0.428 nan 8.370 nan 0.000 0.448 102 W N 3.568 124.486 121.300 -0.637 0.000 3.127 102 W HA 0.554 5.200 4.660 -0.023 0.000 0.330 102 W C -2.145 173.955 176.519 -0.698 0.000 1.187 102 W CA -1.380 55.599 57.345 -0.610 0.000 1.198 102 W CB -0.244 29.040 29.460 -0.293 0.000 1.408 102 W HN 0.127 nan 8.180 nan 0.000 0.529 103 F N 2.881 122.766 119.950 -0.109 0.000 2.507 103 F HA 0.504 5.022 4.527 -0.015 0.000 0.325 103 F C 0.510 176.190 175.800 -0.200 0.000 1.116 103 F CA -1.409 56.427 58.000 -0.274 0.000 0.930 103 F CB 1.986 40.909 39.000 -0.129 0.000 1.146 103 F HN -0.040 nan 8.300 nan 0.000 0.447 104 M N 3.704 123.198 119.600 -0.177 0.000 2.162 104 M HA 0.138 4.607 4.480 -0.019 0.000 0.356 104 M C 0.560 176.871 176.300 0.019 0.000 1.303 104 M CA -0.527 54.744 55.300 -0.049 0.000 1.116 104 M CB 0.876 33.399 32.600 -0.127 0.000 1.632 104 M HN 0.664 nan 8.290 nan 0.000 0.469 105 L N 3.251 124.509 121.223 0.058 0.000 2.093 105 L HA 0.065 4.393 4.340 -0.019 0.000 0.208 105 L C 1.006 177.888 176.870 0.021 0.000 1.085 105 L CA 1.761 56.624 54.840 0.037 0.000 0.755 105 L CB -0.209 41.879 42.059 0.047 0.000 0.904 105 L HN 0.696 nan 8.230 nan 0.000 0.435 106 M N 0.935 120.553 119.600 0.029 0.000 2.389 106 M HA 0.319 4.787 4.480 -0.019 0.000 0.206 106 M C -2.508 173.804 176.300 0.019 0.000 0.976 106 M CA -1.807 53.507 55.300 0.023 0.000 0.648 106 M CB 1.189 33.810 32.600 0.035 0.000 1.474 106 M HN -0.212 nan 8.290 nan 0.000 0.398 107 P HA 0.085 nan 4.420 nan 0.000 0.266 107 P C -1.446 175.852 177.300 -0.005 0.000 1.195 107 P CA 0.227 63.314 63.100 -0.021 0.000 0.768 107 P CB 0.665 32.333 31.700 -0.054 0.000 0.838 108 K N 2.459 122.861 120.400 0.003 0.000 2.535 108 K HA 0.259 4.567 4.320 -0.019 0.000 0.251 108 K C -0.958 175.644 176.600 0.004 0.000 0.942 108 K CA -0.524 55.764 56.287 0.002 0.000 0.798 108 K CB 1.716 34.222 32.500 0.010 0.000 1.267 108 K HN 0.531 nan 8.250 nan 0.000 0.434 109 Q N 2.722 122.519 119.800 -0.006 0.000 2.528 109 Q HA 0.559 4.887 4.340 -0.019 0.000 0.289 109 Q C -1.451 174.544 176.000 -0.007 0.000 1.091 109 Q CA -1.254 54.548 55.803 -0.002 0.000 0.797 109 Q CB 2.894 31.629 28.738 -0.006 0.000 1.466 109 Q HN 0.381 nan 8.270 nan 0.000 0.436 110 K N 0.702 121.099 120.400 -0.005 0.000 2.543 110 K HA 0.386 4.695 4.320 -0.019 0.000 0.255 110 K C -1.786 174.810 176.600 -0.007 0.000 0.934 110 K CA -0.622 55.659 56.287 -0.009 0.000 0.810 110 K CB 2.680 35.171 32.500 -0.014 0.000 1.315 110 K HN 0.537 nan 8.250 nan 0.000 0.433 111 V N 3.197 123.108 119.914 -0.006 0.000 2.432 111 V HA 0.177 4.285 4.120 -0.019 0.000 0.271 111 V C -0.300 175.792 176.094 -0.004 0.000 1.046 111 V CA -0.229 62.069 62.300 -0.003 0.000 0.945 111 V CB 1.053 32.877 31.823 0.001 0.000 0.992 111 V HN 0.731 nan 8.190 nan 0.000 0.471 112 E N 4.643 124.840 120.200 -0.006 0.000 2.183 112 E HA 0.552 4.890 4.350 -0.019 0.000 0.250 112 E C 0.669 177.270 176.600 0.002 0.000 0.901 112 E CA 0.623 57.020 56.400 -0.004 0.000 0.741 112 E CB 0.671 30.364 29.700 -0.012 0.000 1.182 112 E HN 0.860 nan 8.360 nan 0.000 0.425 113 G N 5.556 114.362 108.800 0.010 0.000 2.629 113 G HA2 -0.315 3.633 3.960 -0.019 0.000 0.313 113 G HA3 -0.315 3.633 3.960 -0.019 0.000 0.313 113 G C -1.336 173.579 174.900 0.025 0.000 1.217 113 G CA 0.140 45.252 45.100 0.020 0.000 0.994 113 G HN 0.609 nan 8.290 nan 0.000 0.549 114 P HA 0.325 nan 4.420 nan 0.000 0.253 114 P C 0.334 177.654 177.300 0.033 0.000 1.260 114 P CA 0.537 63.671 63.100 0.057 0.000 0.800 114 P CB -0.037 31.732 31.700 0.114 0.000 1.162 115 L N -0.659 120.561 121.223 -0.005 0.000 2.341 115 L HA 0.527 4.856 4.340 -0.019 0.000 0.267 115 L C -0.145 176.714 176.870 -0.018 0.000 1.009 115 L CA -1.156 53.662 54.840 -0.036 0.000 0.819 115 L CB 2.353 44.358 42.059 -0.092 0.000 1.323 115 L HN -0.169 nan 8.230 nan 0.000 0.425 116 C N 3.599 122.891 119.300 -0.014 0.000 2.322 116 C HA 0.677 5.125 4.460 -0.019 0.000 0.324 116 C C -0.222 174.768 174.990 -0.000 0.000 1.284 116 C CA -0.490 58.528 59.018 -0.002 0.000 1.606 116 C CB -0.228 27.518 27.740 0.010 0.000 2.251 116 C HN 0.641 nan 8.230 nan 0.000 0.502 117 I N 6.305 126.875 120.570 0.001 0.000 2.362 117 I HA 0.514 4.672 4.170 -0.019 0.000 0.289 117 I C 0.064 176.200 176.117 0.032 0.000 0.994 117 I CA -0.312 60.991 61.300 0.005 0.000 1.158 117 I CB 1.030 39.020 38.000 -0.016 0.000 1.315 117 I HN 0.596 nan 8.210 nan 0.000 0.451 118 R N 6.792 127.339 120.500 0.078 0.000 2.562 118 R HA 0.797 5.125 4.340 -0.019 0.000 0.298 118 R C -1.142 175.267 176.300 0.182 0.000 0.961 118 R CA -0.729 55.450 56.100 0.132 0.000 0.881 118 R CB 2.516 32.940 30.300 0.206 0.000 1.159 118 R HN 0.538 nan 8.270 nan 0.000 0.450 119 I N 1.168 121.827 120.570 0.149 0.000 2.534 119 I HA 0.132 4.290 4.170 -0.019 0.000 0.288 119 I C -0.983 175.224 176.117 0.151 0.000 1.077 119 I CA -0.888 60.498 61.300 0.144 0.000 1.051 119 I CB 2.405 40.448 38.000 0.072 0.000 1.234 119 I HN 0.462 nan 8.210 nan 0.000 0.425 120 D N 5.840 126.362 120.400 0.202 0.000 2.352 120 D HA 0.111 4.739 4.640 -0.019 0.000 0.245 120 D C 0.886 177.247 176.300 0.103 0.000 1.224 120 D CA 0.117 54.210 54.000 0.155 0.000 0.879 120 D CB 1.055 41.983 40.800 0.213 0.000 1.057 120 D HN 0.462 nan 8.370 nan 0.000 0.491 121 Q N 2.625 122.473 119.800 0.081 0.000 2.437 121 Q HA -0.095 4.233 4.340 -0.019 0.000 0.210 121 Q C 1.531 177.571 176.000 0.067 0.000 0.972 121 Q CA 0.802 56.653 55.803 0.079 0.000 0.903 121 Q CB 0.100 28.885 28.738 0.078 0.000 0.967 121 Q HN 0.563 nan 8.270 nan 0.000 0.486 122 A N 0.945 123.802 122.820 0.061 0.000 2.119 122 A HA -0.032 4.276 4.320 -0.019 0.000 0.217 122 A C 1.021 178.633 177.584 0.046 0.000 1.153 122 A CA 0.310 52.377 52.037 0.049 0.000 0.692 122 A CB -0.003 19.027 19.000 0.049 0.000 0.799 122 A HN 0.146 nan 8.150 nan 0.000 0.458 123 I N 0.999 121.601 120.570 0.053 0.000 2.379 123 I HA 0.310 4.468 4.170 -0.019 0.000 0.290 123 I C -0.034 176.100 176.117 0.030 0.000 1.063 123 I CA 0.636 61.961 61.300 0.042 0.000 1.351 123 I CB -0.208 37.818 38.000 0.043 0.000 1.410 123 I HN 0.287 nan 8.210 nan 0.000 0.505 124 M N 4.989 124.601 119.600 0.019 0.000 2.501 124 M HA 0.335 4.804 4.480 -0.019 0.000 0.293 124 M C -0.336 175.966 176.300 0.003 0.000 1.192 124 M CA -0.679 54.625 55.300 0.007 0.000 0.886 124 M CB 2.306 34.905 32.600 -0.002 0.000 1.710 124 M HN 0.401 nan 8.290 nan 0.000 0.457 125 D N 0.949 121.347 120.400 -0.003 0.000 2.800 125 D HA -0.135 4.493 4.640 -0.019 0.000 0.232 125 D C -0.661 175.641 176.300 0.004 0.000 1.137 125 D CA 1.244 55.243 54.000 -0.002 0.000 0.718 125 D CB -0.729 40.069 40.800 -0.004 0.000 1.084 125 D HN 0.553 nan 8.370 nan 0.000 0.432 126 K N -0.006 120.397 120.400 0.006 0.000 2.281 126 K HA 0.384 4.692 4.320 -0.019 0.000 0.242 126 K C 0.146 176.752 176.600 0.010 0.000 0.971 126 K CA -0.845 55.448 56.287 0.009 0.000 0.834 126 K CB 1.309 33.816 32.500 0.012 0.000 1.181 126 K HN -0.131 nan 8.250 nan 0.000 0.435 127 N N 2.027 120.734 118.700 0.012 0.000 2.444 127 N HA 0.262 4.990 4.740 -0.019 0.000 0.271 127 N C -0.648 174.871 175.510 0.016 0.000 1.069 127 N CA -0.058 53.000 53.050 0.013 0.000 0.965 127 N CB 0.702 39.197 38.487 0.013 0.000 1.092 127 N HN 0.335 nan 8.380 nan 0.000 0.476 128 I N 2.050 122.628 120.570 0.013 0.000 2.569 128 I HA 0.378 4.537 4.170 -0.019 0.000 0.296 128 I C -0.027 176.101 176.117 0.018 0.000 1.028 128 I CA -0.757 60.551 61.300 0.014 0.000 1.082 128 I CB 1.658 39.653 38.000 -0.007 0.000 1.264 128 I HN 0.362 nan 8.210 nan 0.000 0.429 129 M N 6.914 126.542 119.600 0.047 0.000 2.190 129 M HA 0.492 4.960 4.480 -0.019 0.000 0.312 129 M C -1.600 174.742 176.300 0.071 0.000 0.990 129 M CA -0.230 55.095 55.300 0.041 0.000 0.927 129 M CB 1.233 33.850 32.600 0.028 0.000 1.571 129 M HN 0.347 nan 8.290 nan 0.000 0.427 130 L N 5.428 126.660 121.223 0.015 0.000 2.319 130 L HA 0.452 4.781 4.340 -0.019 0.000 0.280 130 L C -0.117 176.779 176.870 0.044 0.000 1.099 130 L CA -0.289 54.555 54.840 0.008 0.000 0.828 130 L CB 0.489 42.490 42.059 -0.095 0.000 1.150 130 L HN 0.680 nan 8.230 nan 0.000 0.442 131 K N 2.726 123.191 120.400 0.108 0.000 2.371 131 K HA 0.844 5.153 4.320 -0.019 0.000 0.251 131 K C -0.987 175.687 176.600 0.124 0.000 0.934 131 K CA -0.608 55.736 56.287 0.096 0.000 0.798 131 K CB 2.682 35.200 32.500 0.030 0.000 1.204 131 K HN 0.678 nan 8.250 nan 0.000 0.427 132 A N 2.229 125.148 122.820 0.165 0.000 2.515 132 A HA 0.631 4.940 4.320 -0.019 0.000 0.296 132 A C -1.455 176.270 177.584 0.234 0.000 1.094 132 A CA -0.931 51.245 52.037 0.232 0.000 0.718 132 A CB 1.194 20.347 19.000 0.255 0.000 1.307 132 A HN 0.684 nan 8.150 nan 0.000 0.408 133 N N 0.530 119.327 118.700 0.163 0.000 2.392 133 N HA 0.799 5.527 4.740 -0.019 0.000 0.283 133 N C -1.071 174.500 175.510 0.101 0.000 1.003 133 N CA -0.067 52.930 53.050 -0.088 0.000 0.892 133 N CB 1.058 39.484 38.487 -0.100 0.000 1.193 133 N HN 0.593 nan 8.380 nan 0.000 0.487 134 F N -1.643 118.189 119.950 -0.196 0.000 2.713 134 F HA 0.683 5.190 4.527 -0.034 0.000 0.311 134 F C -0.071 175.697 175.800 -0.053 0.000 1.141 134 F CA -1.386 56.587 58.000 -0.045 0.000 0.939 134 F CB 0.720 39.710 39.000 -0.016 0.000 1.325 134 F HN 0.257 nan 8.300 nan 0.000 0.453 135 S N 0.674 116.508 115.700 0.223 0.000 2.646 135 S HA 0.885 5.343 4.470 -0.019 0.000 0.276 135 S C -1.028 173.633 174.600 0.103 0.000 1.222 135 S CA -0.549 57.721 58.200 0.117 0.000 1.014 135 S CB 1.753 65.034 63.200 0.135 0.000 0.991 135 S HN 0.764 nan 8.310 nan 0.000 0.533 136 V N 2.216 122.099 119.914 -0.052 0.000 2.876 136 V HA 0.693 4.802 4.120 -0.019 0.000 0.312 136 V C -0.513 175.528 176.094 -0.088 0.000 1.085 136 V CA -0.775 61.468 62.300 -0.096 0.000 0.945 136 V CB 1.718 33.284 31.823 -0.429 0.000 1.017 136 V HN 1.005 nan 8.190 nan 0.000 0.428 137 I N 2.623 123.172 120.570 -0.034 0.000 2.841 137 I HA 0.442 4.601 4.170 -0.019 0.000 0.298 137 I C -0.639 175.494 176.117 0.028 0.000 1.304 137 I CA -0.631 60.593 61.300 -0.126 0.000 1.019 137 I CB 1.824 39.701 38.000 -0.206 0.000 1.282 137 I HN 0.763 nan 8.210 nan 0.000 0.432 138 F N 5.102 125.088 119.950 0.061 0.000 3.090 138 F HA -0.263 4.255 4.527 -0.014 0.000 0.282 138 F C 0.884 176.750 175.800 0.110 0.000 0.923 138 F CA 1.230 59.273 58.000 0.072 0.000 0.977 138 F CB -1.195 37.838 39.000 0.056 0.000 0.954 138 F HN 0.785 nan 8.300 nan 0.000 0.695 139 D N -1.106 119.454 120.400 0.268 0.000 3.070 139 D HA -0.207 4.422 4.640 -0.019 0.000 0.210 139 D C -0.058 176.506 176.300 0.440 0.000 1.103 139 D CA 1.253 55.460 54.000 0.345 0.000 0.980 139 D CB -0.078 40.873 40.800 0.251 0.000 1.100 139 D HN 0.346 nan 8.370 nan 0.000 0.423 140 R N 0.034 120.745 120.500 0.352 0.000 2.771 140 R HA 0.506 4.834 4.340 -0.019 0.000 0.274 140 R C -0.376 176.067 176.300 0.237 0.000 0.987 140 R CA -1.077 55.224 56.100 0.335 0.000 0.908 140 R CB 0.761 31.195 30.300 0.224 0.000 1.213 140 R HN 0.213 nan 8.270 nan 0.000 0.468 141 L N 1.816 123.178 121.223 0.232 0.000 2.578 141 L HA -0.086 4.243 4.340 -0.019 0.000 0.279 141 L C 1.308 178.265 176.870 0.145 0.000 1.227 141 L CA 0.834 55.770 54.840 0.159 0.000 0.900 141 L CB 0.443 42.466 42.059 -0.059 0.000 1.144 141 L HN 0.780 nan 8.230 nan 0.000 0.496 142 E N 1.976 122.271 120.200 0.158 0.000 2.192 142 E HA 0.117 4.456 4.350 -0.019 0.000 0.196 142 E C -0.454 176.223 176.600 0.129 0.000 0.922 142 E CA 0.238 56.711 56.400 0.123 0.000 0.924 142 E CB 0.683 30.434 29.700 0.085 0.000 0.911 142 E HN 0.713 nan 8.360 nan 0.000 0.478 143 T N 1.411 116.070 114.554 0.175 0.000 2.928 143 T HA 0.342 4.680 4.350 -0.019 0.000 0.296 143 T C -1.155 173.755 174.700 0.351 0.000 1.000 143 T CA -0.602 61.621 62.100 0.206 0.000 0.989 143 T CB 1.751 70.659 68.868 0.065 0.000 1.005 143 T HN 0.122 nan 8.240 nan 0.000 0.442 144 L N 5.063 126.598 121.223 0.520 0.000 2.331 144 L HA 0.409 4.737 4.340 -0.019 0.000 0.278 144 L C 0.680 177.715 176.870 0.274 0.000 1.106 144 L CA -0.053 54.967 54.840 0.300 0.000 0.824 144 L CB 0.076 42.165 42.059 0.050 0.000 1.142 144 L HN 0.601 nan 8.230 nan 0.000 0.443 145 I N 4.298 125.012 120.570 0.241 0.000 2.512 145 I HA 0.170 4.329 4.170 -0.019 0.000 0.247 145 I C 0.120 176.318 176.117 0.135 0.000 1.094 145 I CA 0.624 62.041 61.300 0.195 0.000 1.427 145 I CB -0.312 37.824 38.000 0.225 0.000 1.149 145 I HN 0.519 nan 8.210 nan 0.000 0.438 146 L N -0.283 121.014 121.223 0.122 0.000 2.612 146 L HA 0.513 4.841 4.340 -0.019 0.000 0.256 146 L C -1.600 175.311 176.870 0.068 0.000 0.949 146 L CA -0.303 54.582 54.840 0.076 0.000 0.867 146 L CB 2.293 44.395 42.059 0.072 0.000 1.417 146 L HN 0.006 nan 8.230 nan 0.000 0.414 147 L N 3.720 124.955 121.223 0.020 0.000 2.386 147 L HA 0.766 5.094 4.340 -0.019 0.000 0.271 147 L C -1.194 175.645 176.870 -0.053 0.000 0.993 147 L CA -0.355 54.488 54.840 0.004 0.000 0.819 147 L CB 1.602 43.639 42.059 -0.037 0.000 1.294 147 L HN 0.741 nan 8.230 nan 0.000 0.414 148 R N 3.303 123.777 120.500 -0.044 0.000 2.744 148 R HA 0.779 5.107 4.340 -0.019 0.000 0.279 148 R C -1.262 174.927 176.300 -0.186 0.000 0.977 148 R CA -0.840 55.119 56.100 -0.235 0.000 0.906 148 R CB 2.194 32.248 30.300 -0.410 0.000 1.197 148 R HN 0.701 nan 8.270 nan 0.000 0.463 149 A N 2.723 125.315 122.820 -0.380 0.000 2.276 149 A HA 0.689 4.998 4.320 -0.019 0.000 0.316 149 A C -1.135 176.218 177.584 -0.385 0.000 1.229 149 A CA -0.339 51.564 52.037 -0.223 0.000 0.851 149 A CB 0.285 19.168 19.000 -0.195 0.000 1.165 149 A HN 0.506 nan 8.150 nan 0.000 0.513 150 F N 1.015 120.878 119.950 -0.144 0.000 2.508 150 F HA 0.523 5.035 4.527 -0.025 0.000 0.325 150 F C 1.232 176.984 175.800 -0.080 0.000 1.090 150 F CA -0.198 57.730 58.000 -0.121 0.000 0.945 150 F CB 2.318 41.259 39.000 -0.098 0.000 1.156 150 F HN 0.669 nan 8.300 nan 0.000 0.463 151 T N -1.856 112.754 114.554 0.093 0.000 2.816 151 T HA 0.216 4.554 4.350 -0.019 0.000 0.282 151 T C 0.963 175.711 174.700 0.080 0.000 0.993 151 T CA -0.590 61.547 62.100 0.062 0.000 0.994 151 T CB 0.937 69.825 68.868 0.033 0.000 1.025 151 T HN 0.714 nan 8.240 nan 0.000 0.529 152 E N 0.359 120.587 120.200 0.047 0.000 2.160 152 E HA -0.174 4.165 4.350 -0.019 0.000 0.195 152 E C 1.689 178.310 176.600 0.036 0.000 0.991 152 E CA 1.408 57.829 56.400 0.034 0.000 0.810 152 E CB -0.046 29.667 29.700 0.022 0.000 0.742 152 E HN 0.709 nan 8.360 nan 0.000 0.466 153 E N -0.945 119.280 120.200 0.043 0.000 2.481 153 E HA 0.045 4.384 4.350 -0.019 0.000 0.195 153 E C 0.997 177.635 176.600 0.064 0.000 1.047 153 E CA 0.603 57.029 56.400 0.043 0.000 0.867 153 E CB 0.523 30.246 29.700 0.038 0.000 0.858 153 E HN 0.353 nan 8.360 nan 0.000 0.513 154 G N -0.227 108.634 108.800 0.102 0.000 2.141 154 G HA2 -0.231 3.717 3.960 -0.019 0.000 0.231 154 G HA3 -0.231 3.717 3.960 -0.019 0.000 0.231 154 G C 0.319 175.349 174.900 0.217 0.000 0.984 154 G CA -0.083 45.130 45.100 0.189 0.000 0.660 154 G HN 0.508 nan 8.290 nan 0.000 0.525 155 A N -0.165 122.711 122.820 0.093 0.000 2.316 155 A HA 0.775 5.083 4.320 -0.019 0.000 0.284 155 A C 0.495 177.955 177.584 -0.206 0.000 1.115 155 A CA -0.339 51.692 52.037 -0.010 0.000 0.812 155 A CB 0.493 19.501 19.000 0.013 0.000 1.064 155 A HN 0.735 nan 8.150 nan 0.000 0.489 156 I N 2.217 122.548 120.570 -0.400 0.000 2.395 156 I HA 0.253 4.412 4.170 -0.019 0.000 0.289 156 I C 0.852 176.609 176.117 -0.600 0.000 1.023 156 I CA 0.004 60.815 61.300 -0.815 0.000 1.350 156 I CB 1.517 38.858 38.000 -1.100 0.000 1.409 156 I HN 0.542 nan 8.210 nan 0.000 0.507 157 V N 2.051 121.604 119.914 -0.603 0.000 3.382 157 V HA 0.657 4.766 4.120 -0.019 0.000 0.296 157 V C 0.299 176.259 176.094 -0.224 0.000 1.529 157 V CA 0.088 62.247 62.300 -0.235 0.000 1.048 157 V CB 0.115 31.891 31.823 -0.078 0.000 0.878 157 V HN 0.816 nan 8.190 nan 0.000 0.442 158 G N -0.229 108.213 108.800 -0.597 0.000 2.601 158 G HA2 0.639 4.587 3.960 -0.019 0.000 0.291 158 G HA3 0.639 4.587 3.960 -0.019 0.000 0.291 158 G C -1.971 172.694 174.900 -0.391 0.000 1.456 158 G CA -0.181 44.753 45.100 -0.276 0.000 0.804 158 G HN 0.369 nan 8.290 nan 0.000 0.499 159 E N -0.391 119.745 120.200 -0.107 0.000 2.422 159 E HA 0.445 4.783 4.350 -0.019 0.000 0.289 159 E C -1.705 174.890 176.600 -0.009 0.000 0.985 159 E CA -0.690 55.669 56.400 -0.068 0.000 0.812 159 E CB 2.100 31.853 29.700 0.087 0.000 1.226 159 E HN 0.450 nan 8.360 nan 0.000 0.419 160 I N 3.265 123.812 120.570 -0.039 0.000 2.389 160 I HA 0.385 4.544 4.170 -0.019 0.000 0.288 160 I C -0.528 175.575 176.117 -0.023 0.000 0.999 160 I CA -0.479 60.797 61.300 -0.039 0.000 1.129 160 I CB 1.793 39.745 38.000 -0.080 0.000 1.288 160 I HN 0.500 nan 8.210 nan 0.000 0.444 161 S N 5.855 121.550 115.700 -0.009 0.000 2.569 161 S HA 0.723 5.181 4.470 -0.019 0.000 0.280 161 S C -3.007 171.589 174.600 -0.005 0.000 1.111 161 S CA -1.784 56.420 58.200 0.007 0.000 0.887 161 S CB 2.118 65.343 63.200 0.041 0.000 1.095 161 S HN 0.174 nan 8.310 nan 0.000 0.476 162 P HA 0.337 nan 4.420 nan 0.000 0.275 162 P C -0.851 176.482 177.300 0.054 0.000 1.227 162 P CA -0.517 62.611 63.100 0.047 0.000 0.781 162 P CB 0.299 32.084 31.700 0.140 0.000 0.906 163 L N 5.392 126.647 121.223 0.055 0.000 2.331 163 L HA 0.201 4.530 4.340 -0.019 0.000 0.278 163 L C -1.176 175.725 176.870 0.051 0.000 1.106 163 L CA -1.589 53.278 54.840 0.044 0.000 0.824 163 L CB 0.631 42.712 42.059 0.036 0.000 1.142 163 L HN 0.299 nan 8.230 nan 0.000 0.443 164 P HA -0.100 nan 4.420 nan 0.000 0.216 164 P C 1.439 178.759 177.300 0.033 0.000 1.153 164 P CA 0.952 64.074 63.100 0.037 0.000 0.848 164 P CB 0.342 32.058 31.700 0.028 0.000 0.787 165 S N -1.270 114.447 115.700 0.028 0.000 2.356 165 S HA -0.075 4.384 4.470 -0.019 0.000 0.223 165 S C 1.266 175.883 174.600 0.029 0.000 1.032 165 S CA 0.823 59.037 58.200 0.024 0.000 1.005 165 S CB -1.294 61.918 63.200 0.020 0.000 0.867 165 S HN 0.213 nan 8.310 nan 0.000 0.449 166 F N 2.114 122.086 119.950 0.037 0.000 2.538 166 F HA 0.352 4.868 4.527 -0.019 0.000 0.371 166 F C -0.941 174.887 175.800 0.047 0.000 1.087 166 F CA -2.211 55.814 58.000 0.042 0.000 1.250 166 F CB -1.115 37.916 39.000 0.052 0.000 1.110 166 F HN 0.103 nan 8.300 nan 0.000 0.570 167 P HA 0.197 nan 4.420 nan 0.000 0.216 167 P C 0.869 178.180 177.300 0.017 0.000 1.153 167 P CA 1.862 64.976 63.100 0.022 0.000 0.848 167 P CB 0.297 32.004 31.700 0.011 0.000 0.787 168 G N -1.808 107.004 108.800 0.020 0.000 2.677 168 G HA2 0.573 4.521 3.960 -0.019 0.000 0.291 168 G HA3 0.573 4.521 3.960 -0.019 0.000 0.291 168 G C -1.874 173.032 174.900 0.010 0.000 1.435 168 G CA -0.507 44.562 45.100 -0.052 0.000 0.826 168 G HN 0.231 nan 8.290 nan 0.000 0.491 169 H N -1.859 117.230 119.070 0.032 0.000 3.008 169 H HA 0.794 5.334 4.556 -0.027 0.000 0.354 169 H C -0.715 174.635 175.328 0.036 0.000 1.252 169 H CA -0.331 55.736 56.048 0.032 0.000 1.117 169 H CB 1.579 31.360 29.762 0.030 0.000 1.857 169 H HN 0.787 nan 8.280 nan 0.000 0.547 170 T N -1.860 112.821 114.554 0.211 0.000 2.937 170 T HA 0.308 4.646 4.350 -0.019 0.000 0.283 170 T C 1.282 176.097 174.700 0.192 0.000 1.012 170 T CA -0.774 61.416 62.100 0.152 0.000 0.997 170 T CB 1.480 70.405 68.868 0.095 0.000 1.136 170 T HN 0.695 nan 8.240 nan 0.000 0.551 171 I N 0.164 120.816 120.570 0.137 0.000 2.454 171 I HA -0.114 4.044 4.170 -0.019 0.000 0.254 171 I C 2.084 178.255 176.117 0.090 0.000 1.156 171 I CA 1.573 62.939 61.300 0.111 0.000 1.433 171 I CB -0.123 37.935 38.000 0.096 0.000 1.082 171 I HN 0.726 nan 8.210 nan 0.000 0.432 172 E N 1.034 121.284 120.200 0.084 0.000 2.106 172 E HA -0.217 4.121 4.350 -0.019 0.000 0.192 172 E C 1.779 178.421 176.600 0.070 0.000 0.984 172 E CA 1.412 57.855 56.400 0.072 0.000 0.806 172 E CB -0.176 29.559 29.700 0.058 0.000 0.750 172 E HN 0.510 nan 8.360 nan 0.000 0.458 173 D N -0.293 120.151 120.400 0.072 0.000 2.097 173 D HA -0.128 4.501 4.640 -0.019 0.000 0.195 173 D C 1.980 178.284 176.300 0.006 0.000 0.989 173 D CA 0.958 54.987 54.000 0.047 0.000 0.827 173 D CB -0.243 40.601 40.800 0.074 0.000 0.966 173 D HN 0.048 nan 8.370 nan 0.000 0.456 174 V N 1.132 121.043 119.914 -0.005 0.000 2.343 174 V HA -0.234 3.874 4.120 -0.019 0.000 0.247 174 V C 2.291 178.384 176.094 -0.002 0.000 1.051 174 V CA 1.614 63.880 62.300 -0.056 0.000 1.036 174 V CB -0.343 31.442 31.823 -0.064 0.000 0.654 174 V HN 0.178 nan 8.190 nan 0.000 0.451 175 K N 0.041 120.493 120.400 0.086 0.000 2.057 175 K HA -0.128 4.181 4.320 -0.019 0.000 0.206 175 K C 2.084 178.813 176.600 0.215 0.000 1.050 175 K CA 1.408 57.833 56.287 0.230 0.000 0.935 175 K CB -0.327 32.327 32.500 0.258 0.000 0.715 175 K HN 0.381 nan 8.250 nan 0.000 0.439 176 N N 1.360 120.133 118.700 0.121 0.000 2.036 176 N HA -0.201 4.527 4.740 -0.019 0.000 0.195 176 N C 1.782 177.313 175.510 0.036 0.000 1.037 176 N CA 1.802 54.903 53.050 0.085 0.000 0.855 176 N CB -0.531 37.986 38.487 0.050 0.000 1.033 176 N HN 0.224 nan 8.380 nan 0.000 0.423 177 A N 0.786 123.600 122.820 -0.010 0.000 1.933 177 A HA -0.042 4.267 4.320 -0.019 0.000 0.218 177 A C 2.358 179.874 177.584 -0.113 0.000 1.175 177 A CA 0.872 52.876 52.037 -0.056 0.000 0.628 177 A CB -0.606 18.349 19.000 -0.075 0.000 0.814 177 A HN 0.260 nan 8.150 nan 0.000 0.444 178 I N -0.444 120.021 120.570 -0.175 0.000 2.315 178 I HA -0.174 3.985 4.170 -0.019 0.000 0.248 178 I C 2.660 178.491 176.117 -0.477 0.000 1.117 178 I CA 1.046 62.100 61.300 -0.409 0.000 1.404 178 I CB -0.531 37.065 38.000 -0.674 0.000 1.071 178 I HN 0.397 nan 8.210 nan 0.000 0.419 179 G N 0.369 109.030 108.800 -0.233 0.000 2.422 179 G HA2 -0.163 3.785 3.960 -0.019 0.000 0.218 179 G HA3 -0.163 3.785 3.960 -0.019 0.000 0.218 179 G C 1.714 176.603 174.900 -0.017 0.000 1.146 179 G CA 0.672 45.780 45.100 0.012 0.000 0.769 179 G HN 0.227 nan 8.290 nan 0.000 0.547 180 V N 0.628 120.523 119.914 -0.032 0.000 2.307 180 V HA -0.102 4.006 4.120 -0.019 0.000 0.245 180 V C 2.656 178.720 176.094 -0.049 0.000 1.045 180 V CA 1.605 63.889 62.300 -0.027 0.000 1.024 180 V CB -0.333 31.475 31.823 -0.024 0.000 0.651 180 V HN 0.370 nan 8.190 nan 0.000 0.449 181 L N -0.089 121.080 121.223 -0.089 0.000 2.083 181 L HA -0.121 4.208 4.340 -0.019 0.000 0.209 181 L C 2.114 178.932 176.870 -0.086 0.000 1.083 181 L CA 1.889 56.675 54.840 -0.090 0.000 0.752 181 L CB -0.499 41.484 42.059 -0.126 0.000 0.899 181 L HN 0.226 nan 8.230 nan 0.000 0.433 182 I N -0.643 119.852 120.570 -0.126 0.000 2.252 182 I HA -0.182 3.977 4.170 -0.019 0.000 0.245 182 I C 2.474 178.584 176.117 -0.011 0.000 1.102 182 I CA 1.187 62.433 61.300 -0.091 0.000 1.385 182 I CB -1.070 36.853 38.000 -0.128 0.000 1.064 182 I HN 0.415 nan 8.210 nan 0.000 0.414 183 G N 0.598 109.403 108.800 0.007 0.000 2.459 183 G HA2 -0.219 3.730 3.960 -0.019 0.000 0.217 183 G HA3 -0.219 3.730 3.960 -0.019 0.000 0.217 183 G C 1.730 176.666 174.900 0.061 0.000 1.183 183 G CA 0.872 45.998 45.100 0.043 0.000 0.776 183 G HN 0.491 nan 8.290 nan 0.000 0.552 184 G N 0.674 109.492 108.800 0.030 0.000 2.442 184 G HA2 -0.141 3.807 3.960 -0.019 0.000 0.219 184 G HA3 -0.141 3.807 3.960 -0.019 0.000 0.219 184 G C 1.818 176.777 174.900 0.097 0.000 1.141 184 G CA 0.810 45.939 45.100 0.048 0.000 0.763 184 G HN 0.432 nan 8.290 nan 0.000 0.554 185 L N -0.248 121.008 121.223 0.054 0.000 2.109 185 L HA 0.042 4.370 4.340 -0.019 0.000 0.207 185 L C 2.812 179.719 176.870 0.062 0.000 1.086 185 L CA 0.940 55.809 54.840 0.048 0.000 0.760 185 L CB -0.316 41.747 42.059 0.007 0.000 0.910 185 L HN 0.236 nan 8.230 nan 0.000 0.437 186 E N -0.767 119.472 120.200 0.066 0.000 2.150 186 E HA -0.260 4.078 4.350 -0.019 0.000 0.193 186 E C 1.939 178.593 176.600 0.089 0.000 0.985 186 E CA 0.994 57.433 56.400 0.064 0.000 0.814 186 E CB -0.123 29.615 29.700 0.063 0.000 0.752 186 E HN 0.400 nan 8.360 nan 0.000 0.466 187 Y N 1.736 122.040 120.300 0.007 0.000 2.256 187 Y HA -0.196 4.342 4.550 -0.019 0.000 0.288 187 Y C 0.800 176.705 175.900 0.008 0.000 1.155 187 Y CA 1.596 59.701 58.100 0.009 0.000 1.203 187 Y CB -0.071 38.394 38.460 0.008 0.000 0.980 187 Y HN -0.043 nan 8.280 nan 0.000 0.530 188 N N 0.458 119.176 118.700 0.030 0.000 2.327 188 N HA 0.027 4.756 4.740 -0.019 0.000 0.231 188 N C -0.672 174.814 175.510 -0.040 0.000 1.130 188 N CA 0.542 53.572 53.050 -0.032 0.000 0.845 188 N CB 0.211 38.726 38.487 0.048 0.000 1.073 188 N HN 0.151 nan 8.380 nan 0.000 0.496 189 D N -0.202 120.169 120.400 -0.049 0.000 3.041 189 D HA -0.165 4.464 4.640 -0.019 0.000 0.220 189 D C -0.697 175.597 176.300 -0.009 0.000 1.157 189 D CA 0.853 54.833 54.000 -0.034 0.000 0.876 189 D CB -1.228 39.545 40.800 -0.045 0.000 1.107 189 D HN 0.428 nan 8.370 nan 0.000 0.422 190 N N 0.094 118.797 118.700 0.004 0.000 2.508 190 N HA 0.306 5.034 4.740 -0.019 0.000 0.285 190 N C -0.014 175.502 175.510 0.011 0.000 1.144 190 N CA 0.157 53.211 53.050 0.008 0.000 0.978 190 N CB 1.063 39.557 38.487 0.010 0.000 1.180 190 N HN -0.122 nan 8.380 nan 0.000 0.484 191 T N 0.830 115.391 114.554 0.010 0.000 2.771 191 T HA 0.390 4.728 4.350 -0.019 0.000 0.281 191 T C -0.002 174.705 174.700 0.012 0.000 0.982 191 T CA -0.520 61.589 62.100 0.014 0.000 0.978 191 T CB 0.917 69.794 68.868 0.015 0.000 0.930 191 T HN 0.080 nan 8.240 nan 0.000 0.447 192 V N 4.678 124.599 119.914 0.013 0.000 2.495 192 V HA 0.591 4.700 4.120 -0.019 0.000 0.298 192 V C 0.128 176.227 176.094 0.008 0.000 1.031 192 V CA -0.969 61.330 62.300 -0.002 0.000 0.871 192 V CB 1.725 33.531 31.823 -0.028 0.000 0.988 192 V HN 0.712 nan 8.190 nan 0.000 0.432 193 R N 1.895 122.397 120.500 0.003 0.000 2.854 193 R HA 0.843 5.172 4.340 -0.019 0.000 0.271 193 R C -0.834 175.463 176.300 -0.005 0.000 0.996 193 R CA -0.675 55.436 56.100 0.018 0.000 0.961 193 R CB 2.421 32.736 30.300 0.025 0.000 1.182 193 R HN 0.714 nan 8.270 nan 0.000 0.479 194 V N -0.753 119.172 119.914 0.018 0.000 2.769 194 V HA 0.623 4.731 4.120 -0.019 0.000 0.312 194 V C 0.190 176.309 176.094 0.041 0.000 1.058 194 V CA -0.898 61.405 62.300 0.004 0.000 0.952 194 V CB 1.827 33.647 31.823 -0.005 0.000 1.019 194 V HN 0.923 nan 8.190 nan 0.000 0.445 195 S N 2.466 118.192 115.700 0.042 0.000 2.576 195 S HA 0.190 4.649 4.470 -0.019 0.000 0.272 195 S C 0.885 175.531 174.600 0.076 0.000 1.352 195 S CA 0.349 58.580 58.200 0.052 0.000 1.021 195 S CB 0.430 63.669 63.200 0.065 0.000 0.887 195 S HN 0.866 nan 8.310 nan 0.000 0.542 196 K N 0.856 121.291 120.400 0.058 0.000 2.074 196 K HA -0.133 4.176 4.320 -0.019 0.000 0.209 196 K C 2.471 179.122 176.600 0.084 0.000 1.048 196 K CA 2.064 58.381 56.287 0.050 0.000 0.926 196 K CB -1.056 31.461 32.500 0.028 0.000 0.713 196 K HN 0.918 nan 8.250 nan 0.000 0.444 197 T N 0.072 114.728 114.554 0.169 0.000 2.777 197 T HA -0.059 4.279 4.350 -0.019 0.000 0.266 197 T C 1.955 176.928 174.700 0.456 0.000 1.040 197 T CA 0.816 63.134 62.100 0.362 0.000 1.141 197 T CB -0.474 68.664 68.868 0.450 0.000 0.868 197 T HN 0.053 nan 8.240 nan 0.000 0.444 198 L N 0.776 122.187 121.223 0.313 0.000 2.012 198 L HA -0.155 4.173 4.340 -0.019 0.000 0.210 198 L C 3.164 180.130 176.870 0.161 0.000 1.073 198 L CA 1.808 56.744 54.840 0.159 0.000 0.748 198 L CB -0.608 41.496 42.059 0.076 0.000 0.891 198 L HN 0.329 nan 8.230 nan 0.000 0.431 199 Q N 0.358 120.242 119.800 0.140 0.000 2.061 199 Q HA -0.266 4.062 4.340 -0.019 0.000 0.204 199 Q C 2.185 178.193 176.000 0.012 0.000 0.984 199 Q CA 1.863 57.731 55.803 0.109 0.000 0.846 199 Q CB -0.150 28.633 28.738 0.075 0.000 0.902 199 Q HN 0.161 nan 8.270 nan 0.000 0.421 200 R N -0.886 119.567 120.500 -0.079 0.000 2.075 200 R HA -0.060 4.269 4.340 -0.019 0.000 0.232 200 R C 1.149 177.240 176.300 -0.348 0.000 1.126 200 R CA 1.715 57.627 56.100 -0.314 0.000 0.963 200 R CB -0.434 29.510 30.300 -0.593 0.000 0.858 200 R HN 0.384 nan 8.270 nan 0.000 0.435 201 F N -1.816 118.198 119.950 0.106 0.000 2.704 201 F HA 0.477 5.003 4.527 -0.001 0.000 0.304 201 F C 1.341 177.158 175.800 0.029 0.000 1.094 201 F CA 0.313 58.375 58.000 0.104 0.000 1.275 201 F CB 0.848 39.994 39.000 0.243 0.000 1.073 201 F HN 0.217 nan 8.300 nan 0.000 0.586 202 A N -2.203 120.707 122.820 0.150 0.000 1.535 202 A HA 0.089 4.398 4.320 -0.019 0.000 0.215 202 A C -0.388 177.295 177.584 0.164 0.000 1.813 202 A CA -0.307 51.798 52.037 0.112 0.000 1.373 202 A CB -0.114 18.895 19.000 0.015 0.000 1.304 202 A HN 0.232 nan 8.150 nan 0.000 0.391 203 W N 1.538 122.815 121.300 -0.038 0.000 2.294 203 W HA 0.488 5.135 4.660 -0.021 0.000 0.314 203 W C -0.184 176.319 176.519 -0.026 0.000 1.044 203 W CA 0.625 57.951 57.345 -0.032 0.000 1.284 203 W CB 0.954 30.392 29.460 -0.037 0.000 1.231 203 W HN 1.041 nan 8.180 nan 0.000 0.419 204 G N 3.008 111.563 108.800 -0.408 0.000 2.621 204 G HA2 0.004 3.953 3.960 -0.019 0.000 0.355 204 G HA3 0.004 3.953 3.960 -0.019 0.000 0.355 204 G C -0.891 173.876 174.900 -0.222 0.000 1.509 204 G CA -0.944 43.990 45.100 -0.276 0.000 1.000 204 G HN 0.410 nan 8.290 nan 0.000 0.646 205 S N 0.000 115.568 115.700 -0.221 0.000 2.498 205 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 205 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 205 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517