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 3ee9_1_A DATA FIRST_RESID 84 DATA SEQUENCE TPASRYITDM TIEELSRDWF MLMPKQKVEG PLCIRIDQAI MDKNIMLKAN DATA SEQUENCE FSVIFDRLET LILLRAFTEE GAIVGEISPL PSFPGHTIED VKNAIGVLIG DATA SEQUENCE GLEWNDNTVR 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 0.000 174.653 174.700 -0.078 0.000 1.109 84 T CA 0.000 62.048 62.100 -0.086 0.000 1.349 84 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 85 P HA 0.362 nan 4.420 nan 0.000 0.265 85 P C 0.911 178.200 177.300 -0.019 0.000 1.193 85 P CA -0.241 62.833 63.100 -0.042 0.000 0.765 85 P CB 0.352 32.025 31.700 -0.046 0.000 0.823 86 A N 2.752 125.568 122.820 -0.007 0.000 1.997 86 A HA -0.247 4.023 4.320 -0.084 0.000 0.221 86 A C 2.156 179.751 177.584 0.018 0.000 1.172 86 A CA 2.317 54.371 52.037 0.029 0.000 0.645 86 A CB -1.410 17.599 19.000 0.016 0.000 0.813 86 A HN 0.656 nan 8.150 nan 0.000 0.454 87 S N -0.425 115.268 115.700 -0.012 0.000 2.399 87 S HA -0.115 4.305 4.470 -0.084 0.000 0.231 87 S C 1.566 176.130 174.600 -0.060 0.000 1.022 87 S CA 1.099 59.281 58.200 -0.030 0.000 0.983 87 S CB -0.287 62.897 63.200 -0.026 0.000 0.803 87 S HN 0.634 nan 8.310 nan 0.000 0.480 88 R N -0.050 120.414 120.500 -0.059 0.000 2.586 88 R HA 0.275 4.565 4.340 -0.084 0.000 0.306 88 R C -1.071 175.188 176.300 -0.068 0.000 1.079 88 R CA -0.165 55.872 56.100 -0.105 0.000 1.083 88 R CB 0.108 30.345 30.300 -0.105 0.000 1.306 88 R HN 0.458 nan 8.270 nan 0.000 0.567 89 Y N 0.845 121.017 120.300 -0.213 0.000 2.345 89 Y HA 0.347 4.907 4.550 0.015 0.000 0.331 89 Y C -0.767 174.942 175.900 -0.318 0.000 0.959 89 Y CA -1.992 55.965 58.100 -0.240 0.000 1.204 89 Y CB 0.519 38.888 38.460 -0.152 0.000 1.135 89 Y HN -0.111 nan 8.280 nan 0.000 0.477 90 I N 5.067 125.121 120.570 -0.861 0.000 2.395 90 I HA 0.257 4.377 4.170 -0.084 0.000 0.289 90 I C 0.244 175.731 176.117 -1.049 0.000 1.023 90 I CA 0.020 60.755 61.300 -0.942 0.000 1.350 90 I CB 1.526 38.756 38.000 -1.284 0.000 1.409 90 I HN 0.697 nan 8.210 nan 0.000 0.507 91 T N 0.388 114.525 114.554 -0.695 0.000 3.250 91 T HA 0.320 4.620 4.350 -0.084 0.000 0.391 91 T C 0.349 174.888 174.700 -0.268 0.000 1.502 91 T CA -0.772 61.018 62.100 -0.517 0.000 1.320 91 T CB 0.225 68.835 68.868 -0.430 0.000 1.102 91 T HN 0.402 nan 8.240 nan 0.000 0.610 92 D N 2.274 122.558 120.400 -0.193 0.000 2.178 92 D HA 0.048 4.638 4.640 -0.084 0.000 0.201 92 D C 0.736 176.958 176.300 -0.130 0.000 0.980 92 D CA 1.214 55.146 54.000 -0.114 0.000 0.842 92 D CB 0.069 40.848 40.800 -0.035 0.000 0.948 92 D HN 0.567 nan 8.370 nan 0.000 0.472 93 M N 0.179 119.720 119.600 -0.098 0.000 2.423 93 M HA 0.205 4.635 4.480 -0.084 0.000 0.335 93 M C 0.532 176.801 176.300 -0.052 0.000 1.177 93 M CA -0.574 54.684 55.300 -0.071 0.000 1.038 93 M CB 2.092 34.709 32.600 0.029 0.000 1.641 93 M HN -0.162 nan 8.290 nan 0.000 0.455 94 T N -1.430 113.099 114.554 -0.041 0.000 2.766 94 T HA 0.313 4.613 4.350 -0.084 0.000 0.295 94 T C 1.158 175.870 174.700 0.019 0.000 1.024 94 T CA -0.543 61.548 62.100 -0.015 0.000 1.018 94 T CB 0.729 69.587 68.868 -0.016 0.000 1.002 94 T HN 0.599 nan 8.240 nan 0.000 0.532 95 I N 0.385 120.970 120.570 0.025 0.000 2.286 95 I HA -0.136 3.984 4.170 -0.084 0.000 0.248 95 I C 2.974 179.116 176.117 0.041 0.000 1.115 95 I CA 1.491 62.814 61.300 0.039 0.000 1.392 95 I CB -0.361 37.659 38.000 0.034 0.000 1.065 95 I HN 0.803 nan 8.210 nan 0.000 0.418 96 E N 1.422 121.644 120.200 0.036 0.000 2.077 96 E HA -0.246 4.054 4.350 -0.084 0.000 0.193 96 E C 1.913 178.547 176.600 0.057 0.000 0.989 96 E CA 1.559 57.984 56.400 0.042 0.000 0.800 96 E CB 0.000 29.722 29.700 0.036 0.000 0.746 96 E HN 0.533 nan 8.360 nan 0.000 0.452 97 E N 0.241 120.485 120.200 0.073 0.000 2.110 97 E HA -0.129 4.171 4.350 -0.084 0.000 0.193 97 E C 2.375 179.037 176.600 0.103 0.000 0.988 97 E CA 0.797 57.274 56.400 0.129 0.000 0.804 97 E CB -0.033 29.775 29.700 0.180 0.000 0.745 97 E HN 0.259 nan 8.360 nan 0.000 0.458 98 L N 0.504 121.775 121.223 0.081 0.000 2.093 98 L HA -0.132 4.158 4.340 -0.084 0.000 0.208 98 L C 2.428 179.333 176.870 0.058 0.000 1.085 98 L CA 1.342 56.224 54.840 0.069 0.000 0.755 98 L CB -0.153 41.950 42.059 0.074 0.000 0.904 98 L HN 0.172 nan 8.230 nan 0.000 0.435 99 S N -1.556 114.177 115.700 0.055 0.000 2.540 99 S HA 0.040 4.460 4.470 -0.084 0.000 0.218 99 S C 1.016 175.646 174.600 0.049 0.000 0.977 99 S CA -0.489 57.743 58.200 0.052 0.000 0.918 99 S CB -0.040 63.188 63.200 0.046 0.000 0.806 99 S HN 0.211 nan 8.310 nan 0.000 0.496 100 R N 2.160 122.688 120.500 0.046 0.000 2.585 100 R HA 0.033 4.323 4.340 -0.084 0.000 0.275 100 R C -1.071 175.258 176.300 0.048 0.000 1.018 100 R CA 0.225 56.349 56.100 0.039 0.000 1.072 100 R CB 0.131 30.450 30.300 0.030 0.000 0.953 100 R HN 0.322 nan 8.270 nan 0.000 0.419 101 D N 5.110 125.502 120.400 -0.012 0.000 2.350 101 D HA 0.130 4.719 4.640 -0.084 0.000 0.249 101 D C -0.210 175.927 176.300 -0.272 0.000 1.119 101 D CA 0.381 54.278 54.000 -0.173 0.000 0.886 101 D CB 0.643 41.307 40.800 -0.226 0.000 1.195 101 D HN 0.462 nan 8.370 nan 0.000 0.437 102 W N 1.261 122.129 121.300 -0.720 0.000 3.033 102 W HA 0.592 5.199 4.660 -0.088 0.000 0.336 102 W C -2.189 173.835 176.519 -0.825 0.000 1.173 102 W CA -1.348 55.603 57.345 -0.657 0.000 1.185 102 W CB 0.078 29.342 29.460 -0.327 0.000 1.425 102 W HN 0.063 nan 8.180 nan 0.000 0.536 103 F N 2.777 122.684 119.950 -0.072 0.000 2.536 103 F HA 0.441 4.920 4.527 -0.080 0.000 0.322 103 F C 0.374 176.091 175.800 -0.139 0.000 1.144 103 F CA -1.313 56.557 58.000 -0.217 0.000 0.924 103 F CB 1.961 40.901 39.000 -0.100 0.000 1.181 103 F HN -0.005 nan 8.300 nan 0.000 0.438 104 M N 3.912 123.443 119.600 -0.115 0.000 2.185 104 M HA 0.152 4.581 4.480 -0.084 0.000 0.357 104 M C 0.577 176.891 176.300 0.023 0.000 1.260 104 M CA -0.460 54.822 55.300 -0.030 0.000 1.124 104 M CB 0.858 33.380 32.600 -0.129 0.000 1.600 104 M HN 0.614 nan 8.290 nan 0.000 0.467 105 L N 3.158 124.414 121.223 0.055 0.000 2.179 105 L HA 0.120 4.409 4.340 -0.084 0.000 0.208 105 L C 0.979 177.863 176.870 0.023 0.000 1.096 105 L CA 1.636 56.499 54.840 0.038 0.000 0.779 105 L CB -0.137 41.951 42.059 0.048 0.000 0.922 105 L HN 0.690 nan 8.230 nan 0.000 0.443 106 M N 1.150 120.768 119.600 0.030 0.000 2.389 106 M HA 0.327 4.757 4.480 -0.084 0.000 0.206 106 M C -2.543 173.768 176.300 0.018 0.000 0.976 106 M CA -1.794 53.520 55.300 0.024 0.000 0.648 106 M CB 1.126 33.749 32.600 0.038 0.000 1.474 106 M HN -0.212 nan 8.290 nan 0.000 0.398 107 P HA 0.163 nan 4.420 nan 0.000 0.267 107 P C -1.299 175.993 177.300 -0.013 0.000 1.200 107 P CA 0.053 63.139 63.100 -0.023 0.000 0.772 107 P CB 0.746 32.410 31.700 -0.059 0.000 0.855 108 K N 1.323 121.719 120.400 -0.008 0.000 2.535 108 K HA 0.393 4.663 4.320 -0.084 0.000 0.251 108 K C -1.492 175.102 176.600 -0.010 0.000 0.942 108 K CA -0.567 55.712 56.287 -0.013 0.000 0.798 108 K CB 1.810 34.304 32.500 -0.010 0.000 1.267 108 K HN 0.444 nan 8.250 nan 0.000 0.434 109 Q N 2.675 122.462 119.800 -0.021 0.000 2.397 109 Q HA 0.546 4.835 4.340 -0.084 0.000 0.275 109 Q C -1.709 174.275 176.000 -0.026 0.000 1.090 109 Q CA -0.857 54.935 55.803 -0.018 0.000 0.809 109 Q CB 1.776 30.500 28.738 -0.024 0.000 1.362 109 Q HN 0.563 nan 8.270 nan 0.000 0.431 110 K N 2.229 122.613 120.400 -0.028 0.000 2.543 110 K HA 0.392 4.662 4.320 -0.084 0.000 0.255 110 K C -1.779 174.792 176.600 -0.048 0.000 0.934 110 K CA -0.620 55.644 56.287 -0.039 0.000 0.810 110 K CB 2.125 34.599 32.500 -0.043 0.000 1.315 110 K HN 0.479 nan 8.250 nan 0.000 0.433 111 V N 3.216 123.096 119.914 -0.056 0.000 2.406 111 V HA 0.176 4.245 4.120 -0.084 0.000 0.272 111 V C -0.285 175.753 176.094 -0.095 0.000 1.043 111 V CA -0.224 62.025 62.300 -0.084 0.000 0.915 111 V CB 1.046 32.819 31.823 -0.083 0.000 0.988 111 V HN 0.734 nan 8.190 nan 0.000 0.466 112 E N 4.756 124.886 120.200 -0.116 0.000 2.376 112 E HA 0.549 4.849 4.350 -0.084 0.000 0.236 112 E C 0.632 177.144 176.600 -0.147 0.000 0.962 112 E CA 0.582 56.919 56.400 -0.104 0.000 0.768 112 E CB 0.582 30.233 29.700 -0.082 0.000 1.236 112 E HN 0.866 nan 8.360 nan 0.000 0.431 113 G N 5.315 114.017 108.800 -0.164 0.000 2.622 113 G HA2 -0.312 3.598 3.960 -0.084 0.000 0.307 113 G HA3 -0.312 3.598 3.960 -0.084 0.000 0.307 113 G C -1.365 173.235 174.900 -0.500 0.000 1.226 113 G CA 0.109 45.070 45.100 -0.231 0.000 0.997 113 G HN 0.586 nan 8.290 nan 0.000 0.551 114 P HA 0.301 nan 4.420 nan 0.000 0.253 114 P C 0.302 177.408 177.300 -0.323 0.000 1.260 114 P CA 0.553 63.261 63.100 -0.652 0.000 0.800 114 P CB -0.033 31.598 31.700 -0.116 0.000 1.162 115 L N -0.491 120.573 121.223 -0.265 0.000 2.362 115 L HA 0.457 4.747 4.340 -0.084 0.000 0.271 115 L C -0.017 176.768 176.870 -0.141 0.000 1.002 115 L CA -1.114 53.617 54.840 -0.182 0.000 0.818 115 L CB 2.397 44.342 42.059 -0.191 0.000 1.298 115 L HN -0.166 nan 8.230 nan 0.000 0.420 116 C N 4.549 123.796 119.300 -0.088 0.000 2.307 116 C HA 0.599 5.009 4.460 -0.084 0.000 0.340 116 C C 0.070 175.038 174.990 -0.037 0.000 1.275 116 C CA -0.515 58.471 59.018 -0.053 0.000 1.811 116 C CB -0.571 27.157 27.740 -0.019 0.000 2.372 116 C HN 0.592 nan 8.230 nan 0.000 0.531 117 I N 6.751 127.302 120.570 -0.033 0.000 2.339 117 I HA 0.501 4.620 4.170 -0.084 0.000 0.290 117 I C 0.105 176.232 176.117 0.017 0.000 0.994 117 I CA -0.324 60.966 61.300 -0.017 0.000 1.191 117 I CB 0.831 38.809 38.000 -0.037 0.000 1.343 117 I HN 0.593 nan 8.210 nan 0.000 0.458 118 R N 6.551 127.094 120.500 0.072 0.000 2.637 118 R HA 0.775 5.065 4.340 -0.084 0.000 0.291 118 R C -1.006 175.409 176.300 0.192 0.000 0.963 118 R CA -0.871 55.308 56.100 0.130 0.000 0.901 118 R CB 3.035 33.457 30.300 0.203 0.000 1.160 118 R HN 0.584 nan 8.270 nan 0.000 0.457 119 I N 1.256 121.927 120.570 0.167 0.000 2.644 119 I HA 0.156 4.276 4.170 -0.084 0.000 0.291 119 I C -1.487 174.724 176.117 0.157 0.000 1.180 119 I CA -0.747 60.649 61.300 0.159 0.000 1.040 119 I CB 2.407 40.448 38.000 0.069 0.000 1.255 119 I HN 0.578 nan 8.210 nan 0.000 0.422 120 D N 6.259 126.782 120.400 0.205 0.000 2.352 120 D HA 0.170 4.759 4.640 -0.084 0.000 0.245 120 D C 0.691 177.053 176.300 0.104 0.000 1.224 120 D CA 0.186 54.277 54.000 0.152 0.000 0.879 120 D CB 1.220 42.140 40.800 0.201 0.000 1.057 120 D HN 0.523 nan 8.370 nan 0.000 0.491 121 Q N 2.360 122.209 119.800 0.083 0.000 2.436 121 Q HA -0.037 4.253 4.340 -0.084 0.000 0.209 121 Q C 1.676 177.729 176.000 0.089 0.000 0.965 121 Q CA 0.640 56.497 55.803 0.090 0.000 0.910 121 Q CB 0.235 29.021 28.738 0.081 0.000 0.980 121 Q HN 0.569 nan 8.270 nan 0.000 0.491 122 A N 0.808 123.673 122.820 0.075 0.000 2.067 122 A HA -0.070 4.199 4.320 -0.084 0.000 0.219 122 A C 0.973 178.594 177.584 0.061 0.000 1.158 122 A CA 0.504 52.580 52.037 0.064 0.000 0.661 122 A CB -0.023 19.013 19.000 0.059 0.000 0.801 122 A HN 0.171 nan 8.150 nan 0.000 0.452 123 I N 0.684 121.294 120.570 0.066 0.000 2.416 123 I HA 0.346 4.466 4.170 -0.084 0.000 0.288 123 I C -0.036 176.108 176.117 0.046 0.000 1.051 123 I CA 0.647 61.979 61.300 0.053 0.000 1.375 123 I CB 0.204 38.234 38.000 0.050 0.000 1.407 123 I HN 0.297 nan 8.210 nan 0.000 0.516 124 M N 4.811 124.429 119.600 0.031 0.000 2.484 124 M HA 0.316 4.746 4.480 -0.084 0.000 0.289 124 M C -0.345 175.961 176.300 0.009 0.000 1.206 124 M CA -0.645 54.667 55.300 0.020 0.000 0.892 124 M CB 2.371 34.979 32.600 0.013 0.000 1.712 124 M HN 0.447 nan 8.290 nan 0.000 0.462 125 D N 0.644 121.045 120.400 0.001 0.000 2.870 125 D HA -0.142 4.448 4.640 -0.084 0.000 0.228 125 D C -0.612 175.690 176.300 0.002 0.000 1.147 125 D CA 1.256 55.254 54.000 -0.003 0.000 0.757 125 D CB -0.789 40.007 40.800 -0.006 0.000 1.091 125 D HN 0.528 nan 8.370 nan 0.000 0.429 126 K N -0.012 120.392 120.400 0.006 0.000 2.281 126 K HA 0.380 4.650 4.320 -0.084 0.000 0.242 126 K C 0.159 176.763 176.600 0.007 0.000 0.971 126 K CA -0.758 55.534 56.287 0.008 0.000 0.834 126 K CB 1.202 33.708 32.500 0.011 0.000 1.181 126 K HN -0.118 nan 8.250 nan 0.000 0.435 127 N N 2.019 120.724 118.700 0.009 0.000 2.472 127 N HA 0.321 5.011 4.740 -0.084 0.000 0.277 127 N C -0.685 174.832 175.510 0.011 0.000 1.081 127 N CA 0.031 53.086 53.050 0.009 0.000 0.973 127 N CB 0.775 39.268 38.487 0.009 0.000 1.105 127 N HN 0.379 nan 8.380 nan 0.000 0.470 128 I N 1.583 122.158 120.570 0.007 0.000 2.608 128 I HA 0.345 4.465 4.170 -0.084 0.000 0.295 128 I C -0.540 175.582 176.117 0.008 0.000 1.049 128 I CA -0.862 60.442 61.300 0.007 0.000 1.063 128 I CB 2.115 40.107 38.000 -0.013 0.000 1.248 128 I HN 0.208 nan 8.210 nan 0.000 0.424 129 M N 6.917 126.538 119.600 0.035 0.000 2.190 129 M HA 0.471 4.901 4.480 -0.084 0.000 0.312 129 M C -1.493 174.839 176.300 0.055 0.000 0.990 129 M CA -0.347 54.971 55.300 0.030 0.000 0.927 129 M CB 1.203 33.819 32.600 0.026 0.000 1.571 129 M HN 0.340 nan 8.290 nan 0.000 0.427 130 L N 5.182 126.400 121.223 -0.008 0.000 2.331 130 L HA 0.444 4.734 4.340 -0.084 0.000 0.278 130 L C -0.041 176.845 176.870 0.027 0.000 1.106 130 L CA -0.267 54.565 54.840 -0.012 0.000 0.824 130 L CB 0.498 42.486 42.059 -0.120 0.000 1.142 130 L HN 0.661 nan 8.230 nan 0.000 0.443 131 K N 2.456 122.909 120.400 0.088 0.000 2.426 131 K HA 0.861 5.130 4.320 -0.084 0.000 0.251 131 K C -1.123 175.546 176.600 0.115 0.000 0.941 131 K CA -0.637 55.697 56.287 0.079 0.000 0.808 131 K CB 2.710 35.212 32.500 0.004 0.000 1.265 131 K HN 0.692 nan 8.250 nan 0.000 0.432 132 A N 2.031 124.947 122.820 0.160 0.000 2.587 132 A HA 0.639 4.908 4.320 -0.084 0.000 0.293 132 A C -1.613 176.126 177.584 0.258 0.000 1.087 132 A CA -0.913 51.264 52.037 0.233 0.000 0.692 132 A CB 1.316 20.464 19.000 0.247 0.000 1.291 132 A HN 0.667 nan 8.150 nan 0.000 0.407 133 N N 0.440 119.264 118.700 0.206 0.000 2.372 133 N HA 0.829 5.519 4.740 -0.084 0.000 0.285 133 N C -1.148 174.500 175.510 0.231 0.000 1.008 133 N CA -0.056 52.985 53.050 -0.015 0.000 0.880 133 N CB 1.172 39.651 38.487 -0.012 0.000 1.239 133 N HN 0.627 nan 8.380 nan 0.000 0.484 134 F N -1.633 118.300 119.950 -0.028 0.000 2.703 134 F HA 0.601 5.069 4.527 -0.098 0.000 0.308 134 F C -0.227 175.644 175.800 0.119 0.000 1.126 134 F CA -1.361 56.700 58.000 0.101 0.000 0.959 134 F CB 0.565 39.599 39.000 0.057 0.000 1.297 134 F HN 0.263 nan 8.300 nan 0.000 0.441 135 S N 1.153 117.034 115.700 0.303 0.000 2.632 135 S HA 0.841 5.261 4.470 -0.084 0.000 0.271 135 S C -0.498 174.175 174.600 0.122 0.000 1.260 135 S CA -0.050 58.239 58.200 0.149 0.000 1.010 135 S CB 1.577 64.841 63.200 0.107 0.000 0.965 135 S HN 1.690 nan 8.310 nan 0.000 0.534 136 V N -0.063 119.822 119.914 -0.049 0.000 2.823 136 V HA 0.857 4.926 4.120 -0.084 0.000 0.312 136 V C -0.601 175.430 176.094 -0.105 0.000 1.072 136 V CA -0.927 61.313 62.300 -0.099 0.000 0.937 136 V CB 1.308 32.863 31.823 -0.447 0.000 1.013 136 V HN 1.080 nan 8.190 nan 0.000 0.430 137 I N 2.495 123.027 120.570 -0.062 0.000 2.842 137 I HA 0.537 4.657 4.170 -0.084 0.000 0.297 137 I C -0.509 175.582 176.117 -0.043 0.000 1.380 137 I CA -0.911 60.274 61.300 -0.191 0.000 1.018 137 I CB 1.984 39.818 38.000 -0.277 0.000 1.311 137 I HN 0.862 nan 8.210 nan 0.000 0.439 138 F N 4.839 124.824 119.950 0.060 0.000 3.079 138 F HA -0.266 4.214 4.527 -0.078 0.000 0.274 138 F C 0.867 176.733 175.800 0.110 0.000 0.940 138 F CA 1.221 59.264 58.000 0.072 0.000 0.932 138 F CB -1.324 37.709 39.000 0.056 0.000 0.891 138 F HN 0.762 nan 8.300 nan 0.000 0.722 139 D N -0.996 119.556 120.400 0.253 0.000 3.099 139 D HA -0.201 4.389 4.640 -0.084 0.000 0.213 139 D C -0.118 176.448 176.300 0.443 0.000 1.121 139 D CA 1.126 55.329 54.000 0.340 0.000 0.951 139 D CB -0.091 40.861 40.800 0.253 0.000 1.102 139 D HN 0.367 nan 8.370 nan 0.000 0.423 140 R N -0.046 120.668 120.500 0.357 0.000 2.740 140 R HA 0.482 4.772 4.340 -0.084 0.000 0.273 140 R C -0.422 176.024 176.300 0.244 0.000 0.998 140 R CA -1.059 55.245 56.100 0.340 0.000 0.900 140 R CB 0.719 31.157 30.300 0.229 0.000 1.223 140 R HN 0.200 nan 8.270 nan 0.000 0.466 141 L N 1.729 123.098 121.223 0.242 0.000 2.593 141 L HA -0.099 4.191 4.340 -0.084 0.000 0.287 141 L C 1.251 178.211 176.870 0.151 0.000 1.243 141 L CA 0.920 55.861 54.840 0.168 0.000 0.890 141 L CB 0.450 42.474 42.059 -0.057 0.000 1.134 141 L HN 0.783 nan 8.230 nan 0.000 0.502 142 E N 1.843 122.141 120.200 0.163 0.000 2.307 142 E HA 0.129 4.429 4.350 -0.084 0.000 0.192 142 E C -0.420 176.251 176.600 0.117 0.000 0.967 142 E CA 0.140 56.611 56.400 0.119 0.000 1.042 142 E CB 0.735 30.480 29.700 0.076 0.000 1.126 142 E HN 0.703 nan 8.360 nan 0.000 0.484 143 T N 1.704 116.350 114.554 0.154 0.000 2.840 143 T HA 0.341 4.641 4.350 -0.084 0.000 0.287 143 T C -0.931 173.974 174.700 0.341 0.000 0.991 143 T CA -0.554 61.642 62.100 0.161 0.000 0.964 143 T CB 1.521 70.407 68.868 0.029 0.000 0.954 143 T HN 0.115 nan 8.240 nan 0.000 0.438 144 L N 4.730 126.268 121.223 0.525 0.000 2.367 144 L HA 0.448 4.738 4.340 -0.084 0.000 0.275 144 L C 0.706 177.762 176.870 0.310 0.000 1.129 144 L CA 0.296 55.342 54.840 0.343 0.000 0.839 144 L CB 0.060 42.184 42.059 0.108 0.000 1.133 144 L HN 0.733 nan 8.230 nan 0.000 0.453 145 I N 4.186 124.925 120.570 0.281 0.000 2.385 145 I HA 0.119 4.239 4.170 -0.084 0.000 0.244 145 I C -0.241 175.970 176.117 0.157 0.000 1.089 145 I CA 0.499 61.931 61.300 0.220 0.000 1.410 145 I CB 0.197 38.350 38.000 0.255 0.000 1.117 145 I HN 0.516 nan 8.210 nan 0.000 0.429 146 L N -0.091 121.221 121.223 0.148 0.000 2.643 146 L HA 0.484 4.774 4.340 -0.084 0.000 0.257 146 L C -1.766 175.155 176.870 0.085 0.000 0.922 146 L CA -0.241 54.654 54.840 0.092 0.000 0.909 146 L CB 1.924 44.035 42.059 0.086 0.000 1.424 146 L HN -0.065 nan 8.230 nan 0.000 0.422 147 L N 4.133 125.375 121.223 0.031 0.000 2.365 147 L HA 0.771 5.061 4.340 -0.084 0.000 0.273 147 L C -1.060 175.782 176.870 -0.048 0.000 1.000 147 L CA -0.356 54.490 54.840 0.010 0.000 0.819 147 L CB 1.444 43.483 42.059 -0.034 0.000 1.284 147 L HN 0.730 nan 8.230 nan 0.000 0.418 148 R N 3.312 123.788 120.500 -0.041 0.000 2.744 148 R HA 0.750 5.040 4.340 -0.084 0.000 0.279 148 R C -1.277 174.914 176.300 -0.182 0.000 0.977 148 R CA -0.898 55.066 56.100 -0.227 0.000 0.906 148 R CB 2.147 32.219 30.300 -0.380 0.000 1.197 148 R HN 0.710 nan 8.270 nan 0.000 0.463 149 A N 2.628 125.211 122.820 -0.394 0.000 2.292 149 A HA 0.694 4.964 4.320 -0.084 0.000 0.319 149 A C -1.136 176.187 177.584 -0.434 0.000 1.206 149 A CA -0.290 51.592 52.037 -0.258 0.000 0.835 149 A CB 0.267 19.130 19.000 -0.229 0.000 1.164 149 A HN 0.514 nan 8.150 nan 0.000 0.505 150 F N 1.099 120.957 119.950 -0.153 0.000 2.520 150 F HA 0.490 4.964 4.527 -0.089 0.000 0.322 150 F C 1.141 176.890 175.800 -0.085 0.000 1.103 150 F CA -0.184 57.740 58.000 -0.126 0.000 0.926 150 F CB 2.444 41.382 39.000 -0.103 0.000 1.154 150 F HN 0.683 nan 8.300 nan 0.000 0.453 151 T N -1.509 113.086 114.554 0.068 0.000 2.816 151 T HA 0.226 4.526 4.350 -0.084 0.000 0.282 151 T C 1.017 175.762 174.700 0.076 0.000 0.993 151 T CA -0.551 61.580 62.100 0.051 0.000 0.994 151 T CB 0.988 69.870 68.868 0.024 0.000 1.025 151 T HN 0.721 nan 8.240 nan 0.000 0.529 152 E N 0.446 120.673 120.200 0.045 0.000 2.130 152 E HA -0.188 4.112 4.350 -0.084 0.000 0.196 152 E C 1.756 178.379 176.600 0.037 0.000 0.998 152 E CA 1.591 58.011 56.400 0.034 0.000 0.806 152 E CB -0.073 29.639 29.700 0.020 0.000 0.738 152 E HN 0.736 nan 8.360 nan 0.000 0.459 153 E N -0.957 119.268 120.200 0.041 0.000 2.482 153 E HA 0.044 4.344 4.350 -0.084 0.000 0.196 153 E C 1.001 177.638 176.600 0.062 0.000 1.047 153 E CA 0.624 57.048 56.400 0.041 0.000 0.869 153 E CB 0.470 30.192 29.700 0.035 0.000 0.836 153 E HN 0.358 nan 8.360 nan 0.000 0.520 154 G N -0.200 108.660 108.800 0.099 0.000 2.134 154 G HA2 -0.217 3.693 3.960 -0.084 0.000 0.209 154 G HA3 -0.217 3.693 3.960 -0.084 0.000 0.209 154 G C 0.275 175.281 174.900 0.176 0.000 0.993 154 G CA -0.149 45.061 45.100 0.183 0.000 0.669 154 G HN 0.505 nan 8.290 nan 0.000 0.519 155 A N 0.016 122.874 122.820 0.063 0.000 2.363 155 A HA 0.748 5.018 4.320 -0.084 0.000 0.270 155 A C 0.531 177.976 177.584 -0.231 0.000 1.121 155 A CA -0.286 51.730 52.037 -0.034 0.000 0.800 155 A CB 0.415 19.415 19.000 -0.000 0.000 1.052 155 A HN 0.732 nan 8.150 nan 0.000 0.493 156 I N 2.752 123.074 120.570 -0.413 0.000 2.416 156 I HA 0.220 4.340 4.170 -0.084 0.000 0.288 156 I C 0.807 176.548 176.117 -0.627 0.000 1.051 156 I CA 0.024 60.824 61.300 -0.832 0.000 1.375 156 I CB 1.443 38.794 38.000 -1.081 0.000 1.407 156 I HN 0.548 nan 8.210 nan 0.000 0.516 157 V N 2.345 121.881 119.914 -0.630 0.000 3.276 157 V HA 0.689 4.759 4.120 -0.084 0.000 0.319 157 V C 0.239 176.180 176.094 -0.255 0.000 1.476 157 V CA -0.005 62.144 62.300 -0.252 0.000 1.097 157 V CB 0.101 31.877 31.823 -0.079 0.000 0.988 157 V HN 0.833 nan 8.190 nan 0.000 0.473 158 G N -0.205 108.167 108.800 -0.713 0.000 2.519 158 G HA2 0.586 4.496 3.960 -0.084 0.000 0.292 158 G HA3 0.586 4.496 3.960 -0.084 0.000 0.292 158 G C -1.963 172.674 174.900 -0.438 0.000 1.507 158 G CA -0.177 44.729 45.100 -0.324 0.000 0.806 158 G HN 0.367 nan 8.290 nan 0.000 0.523 159 E N 0.042 120.162 120.200 -0.133 0.000 2.381 159 E HA 0.442 4.742 4.350 -0.084 0.000 0.286 159 E C -1.560 175.030 176.600 -0.018 0.000 0.960 159 E CA -0.713 55.635 56.400 -0.087 0.000 0.793 159 E CB 2.067 31.802 29.700 0.058 0.000 1.225 159 E HN 0.474 nan 8.360 nan 0.000 0.420 160 I N 3.273 123.816 120.570 -0.046 0.000 2.389 160 I HA 0.351 4.471 4.170 -0.084 0.000 0.288 160 I C -0.356 175.742 176.117 -0.031 0.000 0.999 160 I CA -0.584 60.688 61.300 -0.048 0.000 1.129 160 I CB 1.723 39.671 38.000 -0.087 0.000 1.288 160 I HN 0.456 nan 8.210 nan 0.000 0.444 161 S N 6.712 122.400 115.700 -0.020 0.000 2.568 161 S HA 0.696 5.116 4.470 -0.084 0.000 0.293 161 S C -2.930 171.656 174.600 -0.023 0.000 1.089 161 S CA -1.710 56.490 58.200 0.001 0.000 0.945 161 S CB 2.253 65.477 63.200 0.040 0.000 1.077 161 S HN 0.285 nan 8.310 nan 0.000 0.485 162 P HA 0.264 nan 4.420 nan 0.000 0.275 162 P C -0.644 176.701 177.300 0.075 0.000 1.227 162 P CA -0.479 62.644 63.100 0.038 0.000 0.781 162 P CB 0.444 32.243 31.700 0.164 0.000 0.906 163 L N 5.805 127.077 121.223 0.081 0.000 2.410 163 L HA 0.118 4.408 4.340 -0.084 0.000 0.273 163 L C -0.768 176.228 176.870 0.210 0.000 1.152 163 L CA -1.521 53.403 54.840 0.141 0.000 0.855 163 L CB 0.458 42.615 42.059 0.164 0.000 1.129 163 L HN 0.286 nan 8.230 nan 0.000 0.463 164 P HA -0.104 nan 4.420 nan 0.000 0.230 164 P C 1.151 178.519 177.300 0.113 0.000 1.158 164 P CA 0.720 63.893 63.100 0.121 0.000 0.769 164 P CB 0.225 31.974 31.700 0.081 0.000 0.807 165 S N -1.806 113.984 115.700 0.151 0.000 2.558 165 S HA 0.067 4.487 4.470 -0.084 0.000 0.217 165 S C 0.523 175.065 174.600 -0.097 0.000 0.975 165 S CA -0.114 58.103 58.200 0.028 0.000 0.912 165 S CB -0.874 62.326 63.200 0.000 0.000 0.776 165 S HN -0.036 nan 8.310 nan 0.000 0.526 166 F N 1.799 121.776 119.950 0.044 0.000 2.530 166 F HA 0.472 4.944 4.527 -0.092 0.000 0.318 166 F C -1.991 173.852 175.800 0.073 0.000 1.356 166 F CA -2.481 55.553 58.000 0.056 0.000 1.135 166 F CB 0.967 40.009 39.000 0.069 0.000 1.315 166 F HN 0.001 nan 8.300 nan 0.000 0.549 167 P HA -0.189 nan 4.420 nan 0.000 0.219 167 P C 0.998 178.345 177.300 0.080 0.000 1.153 167 P CA 1.251 64.413 63.100 0.104 0.000 0.865 167 P CB 0.182 31.906 31.700 0.041 0.000 0.788 168 G N 0.051 108.909 108.800 0.096 0.000 2.370 168 G HA2 0.431 4.340 3.960 -0.084 0.000 0.272 168 G HA3 0.431 4.340 3.960 -0.084 0.000 0.272 168 G C -0.490 174.486 174.900 0.127 0.000 1.208 168 G CA -0.154 44.972 45.100 0.043 0.000 0.856 168 G HN 0.354 nan 8.290 nan 0.000 0.500 169 H N -0.570 118.555 119.070 0.092 0.000 3.017 169 H HA 0.689 5.191 4.556 -0.090 0.000 0.346 169 H C -0.819 174.546 175.328 0.062 0.000 1.286 169 H CA -0.576 55.516 56.048 0.073 0.000 1.120 169 H CB 1.372 31.165 29.762 0.053 0.000 1.860 169 H HN 0.624 nan 8.280 nan 0.000 0.542 170 T N -1.742 112.958 114.554 0.243 0.000 2.949 170 T HA 0.336 4.636 4.350 -0.084 0.000 0.287 170 T C 1.228 176.043 174.700 0.192 0.000 1.034 170 T CA -0.766 61.433 62.100 0.165 0.000 1.018 170 T CB 1.678 70.610 68.868 0.107 0.000 1.135 170 T HN 0.676 nan 8.240 nan 0.000 0.532 171 I N 0.381 121.033 120.570 0.137 0.000 2.361 171 I HA -0.136 3.984 4.170 -0.084 0.000 0.251 171 I C 2.128 178.298 176.117 0.089 0.000 1.133 171 I CA 1.619 62.985 61.300 0.110 0.000 1.413 171 I CB -0.093 37.965 38.000 0.097 0.000 1.073 171 I HN 0.762 nan 8.210 nan 0.000 0.424 172 E N 0.836 121.084 120.200 0.081 0.000 2.106 172 E HA -0.222 4.078 4.350 -0.084 0.000 0.192 172 E C 1.793 178.429 176.600 0.060 0.000 0.984 172 E CA 1.406 57.845 56.400 0.065 0.000 0.806 172 E CB -0.174 29.558 29.700 0.053 0.000 0.750 172 E HN 0.500 nan 8.360 nan 0.000 0.458 173 D N -0.259 120.178 120.400 0.062 0.000 2.117 173 D HA -0.109 4.481 4.640 -0.084 0.000 0.197 173 D C 1.977 178.271 176.300 -0.009 0.000 0.987 173 D CA 0.873 54.890 54.000 0.027 0.000 0.829 173 D CB -0.146 40.681 40.800 0.045 0.000 0.961 173 D HN 0.041 nan 8.370 nan 0.000 0.460 174 V N 1.063 120.975 119.914 -0.004 0.000 2.358 174 V HA -0.214 3.855 4.120 -0.084 0.000 0.246 174 V C 2.334 178.436 176.094 0.014 0.000 1.047 174 V CA 1.498 63.771 62.300 -0.044 0.000 1.035 174 V CB -0.312 31.486 31.823 -0.041 0.000 0.658 174 V HN 0.144 nan 8.190 nan 0.000 0.452 175 K N 0.037 120.494 120.400 0.096 0.000 2.057 175 K HA -0.136 4.134 4.320 -0.084 0.000 0.206 175 K C 2.118 178.856 176.600 0.231 0.000 1.050 175 K CA 1.437 57.869 56.287 0.241 0.000 0.935 175 K CB -0.277 32.354 32.500 0.219 0.000 0.715 175 K HN 0.398 nan 8.250 nan 0.000 0.439 176 N N 1.152 119.923 118.700 0.117 0.000 2.036 176 N HA -0.186 4.504 4.740 -0.084 0.000 0.195 176 N C 1.738 177.272 175.510 0.041 0.000 1.037 176 N CA 1.664 54.762 53.050 0.081 0.000 0.855 176 N CB -0.473 38.035 38.487 0.034 0.000 1.033 176 N HN 0.195 nan 8.380 nan 0.000 0.423 177 A N 1.016 123.831 122.820 -0.009 0.000 1.933 177 A HA -0.058 4.212 4.320 -0.084 0.000 0.218 177 A C 2.355 179.884 177.584 -0.092 0.000 1.175 177 A CA 0.890 52.893 52.037 -0.056 0.000 0.628 177 A CB -0.620 18.328 19.000 -0.087 0.000 0.814 177 A HN 0.249 nan 8.150 nan 0.000 0.444 178 I N -0.462 120.032 120.570 -0.128 0.000 2.252 178 I HA -0.188 3.931 4.170 -0.084 0.000 0.245 178 I C 2.680 178.580 176.117 -0.361 0.000 1.102 178 I CA 1.133 62.237 61.300 -0.325 0.000 1.385 178 I CB -0.632 37.028 38.000 -0.567 0.000 1.064 178 I HN 0.404 nan 8.210 nan 0.000 0.414 179 G N 0.393 109.123 108.800 -0.117 0.000 2.408 179 G HA2 -0.156 3.754 3.960 -0.084 0.000 0.217 179 G HA3 -0.156 3.754 3.960 -0.084 0.000 0.217 179 G C 1.718 176.630 174.900 0.019 0.000 1.150 179 G CA 0.639 45.788 45.100 0.081 0.000 0.776 179 G HN 0.221 nan 8.290 nan 0.000 0.542 180 V N 0.605 120.514 119.914 -0.009 0.000 2.270 180 V HA -0.109 3.961 4.120 -0.084 0.000 0.245 180 V C 2.658 178.729 176.094 -0.039 0.000 1.043 180 V CA 1.614 63.903 62.300 -0.018 0.000 1.014 180 V CB -0.419 31.388 31.823 -0.027 0.000 0.645 180 V HN 0.357 nan 8.190 nan 0.000 0.447 181 L N -0.070 121.109 121.223 -0.073 0.000 2.042 181 L HA -0.156 4.134 4.340 -0.084 0.000 0.210 181 L C 2.141 178.967 176.870 -0.072 0.000 1.076 181 L CA 1.903 56.697 54.840 -0.078 0.000 0.749 181 L CB -0.547 41.444 42.059 -0.113 0.000 0.893 181 L HN 0.231 nan 8.230 nan 0.000 0.432 182 I N -0.717 119.789 120.570 -0.107 0.000 2.142 182 I HA -0.236 3.884 4.170 -0.084 0.000 0.240 182 I C 2.523 178.642 176.117 0.004 0.000 1.078 182 I CA 1.332 62.586 61.300 -0.076 0.000 1.343 182 I CB -1.200 36.732 38.000 -0.112 0.000 1.046 182 I HN 0.418 nan 8.210 nan 0.000 0.405 183 G N 0.686 109.501 108.800 0.026 0.000 2.529 183 G HA2 -0.275 3.635 3.960 -0.084 0.000 0.219 183 G HA3 -0.275 3.635 3.960 -0.084 0.000 0.219 183 G C 1.726 176.681 174.900 0.091 0.000 1.177 183 G CA 1.034 46.174 45.100 0.067 0.000 0.773 183 G HN 0.509 nan 8.290 nan 0.000 0.573 184 G N 0.751 109.579 108.800 0.047 0.000 2.505 184 G HA2 -0.205 3.705 3.960 -0.084 0.000 0.220 184 G HA3 -0.205 3.705 3.960 -0.084 0.000 0.220 184 G C 1.822 176.792 174.900 0.115 0.000 1.145 184 G CA 1.022 46.156 45.100 0.057 0.000 0.761 184 G HN 0.451 nan 8.290 nan 0.000 0.571 185 L N -0.247 121.020 121.223 0.074 0.000 2.179 185 L HA 0.089 4.378 4.340 -0.084 0.000 0.208 185 L C 2.771 179.694 176.870 0.089 0.000 1.096 185 L CA 0.721 55.604 54.840 0.071 0.000 0.779 185 L CB -0.268 41.803 42.059 0.020 0.000 0.922 185 L HN 0.245 nan 8.230 nan 0.000 0.443 186 E N -0.468 119.790 120.200 0.096 0.000 2.150 186 E HA -0.249 4.051 4.350 -0.084 0.000 0.193 186 E C 1.894 178.569 176.600 0.125 0.000 0.985 186 E CA 0.904 57.358 56.400 0.090 0.000 0.814 186 E CB -0.179 29.573 29.700 0.086 0.000 0.752 186 E HN 0.544 nan 8.360 nan 0.000 0.466 187 W N 2.171 123.473 121.300 0.003 0.000 2.321 187 W HA -0.215 4.395 4.660 -0.084 0.000 0.306 187 W C 0.438 176.959 176.519 0.005 0.000 1.217 187 W CA 1.558 58.906 57.345 0.005 0.000 1.257 187 W CB -0.160 29.303 29.460 0.004 0.000 1.145 187 W HN 0.024 nan 8.180 nan 0.000 0.509 188 N N 1.185 119.965 118.700 0.134 0.000 2.362 188 N HA -0.040 4.650 4.740 -0.084 0.000 0.211 188 N C -0.519 174.981 175.510 -0.017 0.000 1.170 188 N CA 0.570 53.642 53.050 0.037 0.000 0.828 188 N CB -0.296 38.258 38.487 0.112 0.000 1.034 188 N HN -0.055 nan 8.380 nan 0.000 0.475 189 D N -0.082 120.291 120.400 -0.045 0.000 2.945 189 D HA -0.174 4.416 4.640 -0.084 0.000 0.225 189 D C -0.770 175.523 176.300 -0.011 0.000 1.158 189 D CA 0.841 54.816 54.000 -0.041 0.000 0.805 189 D CB -1.253 39.511 40.800 -0.060 0.000 1.098 189 D HN 0.449 nan 8.370 nan 0.000 0.426 190 N N 0.185 118.889 118.700 0.008 0.000 2.509 190 N HA 0.253 4.943 4.740 -0.084 0.000 0.287 190 N C 0.003 175.519 175.510 0.010 0.000 1.121 190 N CA 0.134 53.190 53.050 0.010 0.000 0.977 190 N CB 1.075 39.571 38.487 0.015 0.000 1.167 190 N HN -0.120 nan 8.380 nan 0.000 0.476 191 T N 1.044 115.603 114.554 0.007 0.000 2.749 191 T HA 0.357 4.657 4.350 -0.084 0.000 0.287 191 T C 0.091 174.794 174.700 0.006 0.000 0.970 191 T CA -0.499 61.607 62.100 0.010 0.000 0.980 191 T CB 0.800 69.674 68.868 0.009 0.000 0.924 191 T HN 0.089 nan 8.240 nan 0.000 0.456 192 V N 5.020 124.937 119.914 0.005 0.000 2.448 192 V HA 0.558 4.628 4.120 -0.084 0.000 0.295 192 V C 0.159 176.247 176.094 -0.010 0.000 1.025 192 V CA -0.975 61.317 62.300 -0.014 0.000 0.859 192 V CB 1.640 33.441 31.823 -0.038 0.000 0.988 192 V HN 0.726 nan 8.190 nan 0.000 0.431 193 R N 2.118 122.609 120.500 -0.016 0.000 2.778 193 R HA 0.827 5.117 4.340 -0.084 0.000 0.277 193 R C -0.853 175.424 176.300 -0.039 0.000 0.977 193 R CA -0.756 55.340 56.100 -0.006 0.000 0.950 193 R CB 2.462 32.768 30.300 0.009 0.000 1.165 193 R HN 0.687 nan 8.270 nan 0.000 0.474 194 V N -0.513 119.385 119.914 -0.026 0.000 2.667 194 V HA 0.544 4.614 4.120 -0.084 0.000 0.308 194 V C 0.273 176.378 176.094 0.018 0.000 1.048 194 V CA -0.831 61.442 62.300 -0.045 0.000 0.928 194 V CB 1.799 33.557 31.823 -0.108 0.000 1.004 194 V HN 0.934 nan 8.190 nan 0.000 0.444 195 S N 3.049 118.762 115.700 0.022 0.000 2.566 195 S HA 0.097 4.517 4.470 -0.084 0.000 0.280 195 S C 1.059 175.699 174.600 0.066 0.000 1.343 195 S CA 0.545 58.768 58.200 0.039 0.000 1.036 195 S CB 0.477 63.708 63.200 0.052 0.000 0.866 195 S HN 1.059 nan 8.310 nan 0.000 0.526 196 K N 0.839 121.269 120.400 0.049 0.000 2.089 196 K HA -0.201 4.069 4.320 -0.084 0.000 0.210 196 K C 2.232 178.875 176.600 0.072 0.000 1.048 196 K CA 2.185 58.498 56.287 0.043 0.000 0.926 196 K CB -1.034 31.479 32.500 0.021 0.000 0.714 196 K HN 0.953 nan 8.250 nan 0.000 0.448 197 T N -0.561 114.084 114.554 0.150 0.000 2.812 197 T HA -0.073 4.227 4.350 -0.084 0.000 0.264 197 T C 2.102 177.068 174.700 0.442 0.000 1.042 197 T CA 0.813 63.107 62.100 0.324 0.000 1.140 197 T CB -0.414 68.693 68.868 0.398 0.000 0.870 197 T HN 0.150 nan 8.240 nan 0.000 0.445 198 L N 0.673 122.087 121.223 0.318 0.000 2.042 198 L HA -0.171 4.118 4.340 -0.084 0.000 0.210 198 L C 3.253 180.225 176.870 0.170 0.000 1.076 198 L CA 1.742 56.681 54.840 0.167 0.000 0.749 198 L CB -0.586 41.513 42.059 0.067 0.000 0.893 198 L HN 0.372 nan 8.230 nan 0.000 0.432 199 Q N -0.587 119.304 119.800 0.151 0.000 2.020 199 Q HA -0.276 4.014 4.340 -0.084 0.000 0.202 199 Q C 2.310 178.325 176.000 0.025 0.000 0.982 199 Q CA 1.728 57.609 55.803 0.129 0.000 0.838 199 Q CB -0.015 28.779 28.738 0.093 0.000 0.899 199 Q HN 0.175 nan 8.270 nan 0.000 0.423 200 R N -0.236 120.220 120.500 -0.073 0.000 2.083 200 R HA -0.137 4.152 4.340 -0.084 0.000 0.237 200 R C 1.403 177.503 176.300 -0.334 0.000 1.137 200 R CA 1.785 57.700 56.100 -0.309 0.000 0.951 200 R CB -0.376 29.583 30.300 -0.569 0.000 0.851 200 R HN 0.237 nan 8.270 nan 0.000 0.434 201 F N -1.904 118.120 119.950 0.123 0.000 2.746 201 F HA 0.426 4.913 4.527 -0.067 0.000 0.297 201 F C 1.516 177.343 175.800 0.045 0.000 1.113 201 F CA 0.434 58.508 58.000 0.123 0.000 1.367 201 F CB 0.567 39.734 39.000 0.279 0.000 1.111 201 F HN 0.217 nan 8.300 nan 0.000 0.590 202 A N -2.378 120.539 122.820 0.161 0.000 1.633 202 A HA 0.086 4.356 4.320 -0.084 0.000 0.212 202 A C -0.182 177.494 177.584 0.153 0.000 1.823 202 A CA -0.303 51.802 52.037 0.114 0.000 1.343 202 A CB -0.175 18.837 19.000 0.020 0.000 1.309 202 A HN 0.259 nan 8.150 nan 0.000 0.404 203 W N 1.611 122.892 121.300 -0.031 0.000 2.282 203 W HA 0.490 5.099 4.660 -0.086 0.000 0.322 203 W C -0.191 176.315 176.519 -0.022 0.000 1.011 203 W CA 0.625 57.953 57.345 -0.028 0.000 1.392 203 W CB 0.690 30.129 29.460 -0.034 0.000 1.215 203 W HN 0.907 nan 8.180 nan 0.000 0.394 204 G N 2.791 111.329 108.800 -0.437 0.000 2.397 204 G HA2 0.032 3.942 3.960 -0.084 0.000 0.453 204 G HA3 0.032 3.942 3.960 -0.084 0.000 0.453 204 G C -1.075 173.698 174.900 -0.212 0.000 1.579 204 G CA -0.954 43.978 45.100 -0.279 0.000 0.906 204 G HN 0.350 nan 8.290 nan 0.000 0.675 205 S N 0.000 115.584 115.700 -0.194 0.000 2.498 205 S HA 0.000 4.420 4.470 -0.084 0.000 0.327 205 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 205 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517