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 2ac0_1_A DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRKK 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.635 174.600 0.059 0.000 1.055 94 S CA 0.000 58.244 58.200 0.073 0.000 1.107 94 S CB 0.000 63.229 63.200 0.048 0.000 0.593 95 S N 1.879 117.602 115.700 0.039 0.000 2.500 95 S HA 0.784 5.255 4.470 0.002 0.000 0.301 95 S C 0.175 174.765 174.600 -0.017 0.000 1.092 95 S CA -0.401 57.792 58.200 -0.011 0.000 1.030 95 S CB 1.681 64.866 63.200 -0.026 0.000 1.031 95 S HN 1.338 nan 8.310 nan 0.000 0.483 96 S N 1.744 117.420 115.700 -0.039 0.000 2.572 96 S HA 0.315 4.786 4.470 0.002 0.000 0.267 96 S C -0.101 174.484 174.600 -0.024 0.000 1.361 96 S CA -0.524 57.659 58.200 -0.028 0.000 1.009 96 S CB 0.095 63.273 63.200 -0.037 0.000 0.888 96 S HN 0.451 nan 8.310 nan 0.000 0.553 97 V N 3.277 123.183 119.914 -0.013 0.000 2.357 97 V HA 0.392 4.513 4.120 0.002 0.000 0.284 97 V C -2.104 173.986 176.094 -0.007 0.000 1.018 97 V CA -1.570 60.726 62.300 -0.006 0.000 0.841 97 V CB 0.448 32.275 31.823 0.007 0.000 0.991 97 V HN 0.838 nan 8.190 nan 0.000 0.437 98 P HA 0.117 nan 4.420 nan 0.000 0.267 98 P C 0.106 177.411 177.300 0.010 0.000 1.200 98 P CA 0.199 63.297 63.100 -0.003 0.000 0.772 98 P CB 0.487 32.181 31.700 -0.009 0.000 0.855 99 S N 1.339 117.052 115.700 0.023 0.000 2.562 99 S HA 0.011 4.483 4.470 0.002 0.000 0.281 99 S C 0.933 175.564 174.600 0.052 0.000 1.333 99 S CA -0.279 57.943 58.200 0.036 0.000 1.052 99 S CB 0.104 63.330 63.200 0.045 0.000 0.884 99 S HN 0.489 nan 8.310 nan 0.000 0.506 100 Q N 2.719 122.551 119.800 0.053 0.000 2.217 100 Q HA 0.237 4.578 4.340 0.002 0.000 0.217 100 Q C 0.035 176.094 176.000 0.097 0.000 0.844 100 Q CA -0.365 55.474 55.803 0.061 0.000 0.957 100 Q CB 0.002 28.761 28.738 0.035 0.000 1.127 100 Q HN 0.543 nan 8.270 nan 0.000 0.503 101 K N 2.624 123.089 120.400 0.108 0.000 2.436 101 K HA 0.073 4.394 4.320 0.002 0.000 0.282 101 K C -0.736 175.993 176.600 0.215 0.000 1.044 101 K CA 0.349 56.714 56.287 0.130 0.000 1.028 101 K CB 0.522 33.078 32.500 0.094 0.000 0.919 101 K HN -0.061 nan 8.250 nan 0.000 0.474 102 T N 5.500 120.169 114.554 0.191 0.000 2.834 102 T HA 0.156 4.507 4.350 0.002 0.000 0.298 102 T C -0.732 174.146 174.700 0.298 0.000 0.966 102 T CA 0.175 62.403 62.100 0.212 0.000 1.141 102 T CB -0.119 68.842 68.868 0.155 0.000 0.905 102 T HN 0.537 nan 8.240 nan 0.000 0.535 103 Y N 0.579 120.950 120.300 0.119 0.000 2.519 103 Y HA 0.427 4.978 4.550 0.002 0.000 0.336 103 Y C 0.569 176.562 175.900 0.154 0.000 1.089 103 Y CA -1.098 57.067 58.100 0.108 0.000 1.025 103 Y CB 1.183 39.692 38.460 0.083 0.000 1.318 103 Y HN 0.432 nan 8.280 nan 0.000 0.452 104 Q N 3.145 123.000 119.800 0.091 0.000 2.245 104 Q HA 0.261 4.602 4.340 0.002 0.000 0.201 104 Q C 1.081 177.103 176.000 0.037 0.000 0.955 104 Q CA 0.880 56.713 55.803 0.050 0.000 0.870 104 Q CB 0.120 28.905 28.738 0.079 0.000 0.945 104 Q HN 1.168 nan 8.270 nan 0.000 0.461 105 G N 1.115 110.006 108.800 0.151 0.000 2.692 105 G HA2 -0.359 3.602 3.960 0.002 0.000 0.248 105 G HA3 -0.359 3.602 3.960 0.002 0.000 0.248 105 G C 0.598 175.538 174.900 0.067 0.000 1.340 105 G CA 0.319 45.537 45.100 0.196 0.000 0.896 105 G HN 0.420 nan 8.290 nan 0.000 0.570 106 S N -1.690 113.984 115.700 -0.043 0.000 2.489 106 S HA 0.060 4.531 4.470 0.002 0.000 0.228 106 S C 1.644 176.006 174.600 -0.395 0.000 0.995 106 S CA 1.901 59.957 58.200 -0.241 0.000 0.934 106 S CB -0.098 62.888 63.200 -0.358 0.000 0.771 106 S HN 0.695 nan 8.310 nan 0.000 0.522 107 Y N 1.773 122.083 120.300 0.017 0.000 2.457 107 Y HA 0.440 4.991 4.550 0.002 0.000 0.263 107 Y C 1.701 177.635 175.900 0.057 0.000 1.164 107 Y CA -0.500 57.605 58.100 0.009 0.000 1.274 107 Y CB -0.263 38.163 38.460 -0.056 0.000 1.097 107 Y HN 0.369 nan 8.280 nan 0.000 0.523 108 G N 0.981 109.875 108.800 0.156 0.000 2.256 108 G HA2 -0.337 3.624 3.960 0.002 0.000 0.272 108 G HA3 -0.337 3.624 3.960 0.002 0.000 0.272 108 G C -0.215 174.797 174.900 0.187 0.000 1.076 108 G CA -0.241 44.941 45.100 0.136 0.000 0.882 108 G HN 0.312 nan 8.290 nan 0.000 0.497 109 F N 2.649 122.619 119.950 0.033 0.000 2.472 109 F HA 0.669 5.197 4.527 0.002 0.000 0.364 109 F C 0.788 176.604 175.800 0.026 0.000 1.090 109 F CA -0.736 57.276 58.000 0.020 0.000 1.188 109 F CB 0.540 39.514 39.000 -0.044 0.000 1.105 109 F HN 0.553 nan 8.300 nan 0.000 0.536 110 R N 6.211 126.395 120.500 -0.527 0.000 2.752 110 R HA 0.551 4.893 4.340 0.002 0.000 0.271 110 R C -2.184 173.807 176.300 -0.516 0.000 1.026 110 R CA -0.943 54.824 56.100 -0.555 0.000 0.901 110 R CB 0.978 31.142 30.300 -0.227 0.000 1.243 110 R HN 0.716 nan 8.270 nan 0.000 0.463 111 L N 0.274 121.246 121.223 -0.418 0.000 2.360 111 L HA 0.719 5.060 4.340 0.002 0.000 0.271 111 L C 0.658 177.270 176.870 -0.429 0.000 1.057 111 L CA -0.855 53.722 54.840 -0.438 0.000 0.803 111 L CB 1.835 43.533 42.059 -0.602 0.000 1.207 111 L HN 0.918 nan 8.230 nan 0.000 0.445 112 G N 0.840 109.388 108.800 -0.420 0.000 2.481 112 G HA2 0.736 4.697 3.960 0.002 0.000 0.315 112 G HA3 0.736 4.697 3.960 0.002 0.000 0.315 112 G C -1.497 172.949 174.900 -0.756 0.000 1.231 112 G CA -0.313 44.576 45.100 -0.352 0.000 0.968 112 G HN 0.277 nan 8.290 nan 0.000 0.482 113 F N -0.704 119.029 119.950 -0.362 0.000 2.611 113 F HA 0.554 5.082 4.527 0.002 0.000 0.324 113 F C 0.292 175.805 175.800 -0.480 0.000 1.061 113 F CA -0.934 56.776 58.000 -0.482 0.000 0.954 113 F CB 1.972 40.437 39.000 -0.891 0.000 1.301 113 F HN 0.125 nan 8.300 nan 0.000 0.482 114 L N 2.334 123.478 121.223 -0.133 0.000 2.349 114 L HA 0.294 4.635 4.340 0.002 0.000 0.275 114 L C -0.238 176.501 176.870 -0.217 0.000 1.115 114 L CA -0.614 54.136 54.840 -0.149 0.000 0.820 114 L CB 0.391 42.448 42.059 -0.003 0.000 1.135 114 L HN 0.511 nan 8.230 nan 0.000 0.445 115 H N 2.449 121.602 119.070 0.139 0.000 2.788 115 H HA 0.157 4.715 4.556 0.002 0.000 0.254 115 H C 0.201 175.582 175.328 0.088 0.000 1.541 115 H CA -0.228 55.898 56.048 0.130 0.000 1.295 115 H CB 0.580 30.408 29.762 0.110 0.000 1.592 115 H HN 0.573 nan 8.280 nan 0.000 0.545 116 S N 1.377 117.155 115.700 0.130 0.000 2.605 116 S HA 0.225 4.697 4.470 0.002 0.000 0.217 116 S C 1.411 176.051 174.600 0.066 0.000 0.958 116 S CA 0.134 58.386 58.200 0.087 0.000 0.919 116 S CB 0.517 63.757 63.200 0.068 0.000 0.780 116 S HN 0.985 nan 8.310 nan 0.000 0.507 117 G N 2.001 110.843 108.800 0.070 0.000 2.741 117 G HA2 -0.233 3.728 3.960 0.002 0.000 0.222 117 G HA3 -0.233 3.728 3.960 0.002 0.000 0.222 117 G C 0.175 175.072 174.900 -0.005 0.000 1.364 117 G CA -0.060 45.057 45.100 0.030 0.000 0.866 117 G HN 0.745 nan 8.290 nan 0.000 0.555 118 T N -2.521 112.017 114.554 -0.028 0.000 3.380 118 T HA 0.733 5.084 4.350 0.002 0.000 0.289 118 T C 0.829 175.501 174.700 -0.046 0.000 1.012 118 T CA 1.240 63.303 62.100 -0.062 0.000 0.944 118 T CB 0.327 69.134 68.868 -0.102 0.000 1.172 118 T HN 2.276 nan 8.240 nan 0.000 0.502 119 A N 1.823 124.630 122.820 -0.022 0.000 2.565 119 A HA 0.247 4.569 4.320 0.002 0.000 0.237 119 A C 1.722 179.296 177.584 -0.017 0.000 1.053 119 A CA 0.058 52.086 52.037 -0.014 0.000 0.755 119 A CB 0.151 19.151 19.000 -0.001 0.000 0.980 119 A HN 0.604 nan 8.150 nan 0.000 0.506 120 K N 1.195 121.585 120.400 -0.016 0.000 2.077 120 K HA -0.174 4.147 4.320 0.002 0.000 0.213 120 K C 0.841 177.438 176.600 -0.005 0.000 1.051 120 K CA 2.162 58.439 56.287 -0.016 0.000 0.929 120 K CB -0.108 32.387 32.500 -0.008 0.000 0.715 120 K HN 0.628 nan 8.250 nan 0.000 0.451 121 S N 0.399 116.103 115.700 0.006 0.000 2.651 121 S HA 0.113 4.584 4.470 0.002 0.000 0.246 121 S C -0.499 174.115 174.600 0.023 0.000 1.039 121 S CA -0.490 57.721 58.200 0.018 0.000 1.013 121 S CB 0.956 64.168 63.200 0.021 0.000 0.861 121 S HN 0.224 nan 8.310 nan 0.000 0.485 122 V N 3.818 123.743 119.914 0.019 0.000 2.752 122 V HA -0.074 4.047 4.120 0.002 0.000 0.306 122 V C 1.737 177.857 176.094 0.043 0.000 1.099 122 V CA 1.516 63.833 62.300 0.027 0.000 1.240 122 V CB 0.827 32.663 31.823 0.023 0.000 0.887 122 V HN 0.742 nan 8.190 nan 0.000 0.499 123 T N 2.867 117.448 114.554 0.045 0.000 2.904 123 T HA -0.016 4.335 4.350 0.002 0.000 0.267 123 T C 0.638 175.383 174.700 0.076 0.000 1.059 123 T CA 0.850 62.983 62.100 0.055 0.000 1.137 123 T CB -0.188 68.706 68.868 0.043 0.000 0.879 123 T HN 0.859 nan 8.240 nan 0.000 0.467 124 C N 0.660 120.008 119.300 0.080 0.000 3.006 124 C HA 0.723 5.185 4.460 0.002 0.000 0.359 124 C C -0.862 174.195 174.990 0.111 0.000 1.103 124 C CA -0.133 58.950 59.018 0.108 0.000 1.286 124 C CB 1.061 28.869 27.740 0.113 0.000 1.694 124 C HN 0.598 nan 8.230 nan 0.000 0.511 125 T N 3.222 117.865 114.554 0.149 0.000 2.840 125 T HA 0.646 4.997 4.350 0.002 0.000 0.317 125 T C -2.213 172.625 174.700 0.229 0.000 1.401 125 T CA -0.214 61.975 62.100 0.148 0.000 1.028 125 T CB 1.590 70.507 68.868 0.082 0.000 1.317 125 T HN 0.935 nan 8.240 nan 0.000 0.495 126 Y N 1.799 122.115 120.300 0.027 0.000 2.425 126 Y HA 0.684 5.236 4.550 0.002 0.000 0.344 126 Y C -0.506 175.404 175.900 0.016 0.000 0.969 126 Y CA -0.758 57.310 58.100 -0.053 0.000 1.052 126 Y CB 2.156 40.454 38.460 -0.270 0.000 1.215 126 Y HN 0.534 nan 8.280 nan 0.000 0.451 127 S N 7.749 123.066 115.700 -0.638 0.000 2.420 127 S HA 0.387 4.858 4.470 0.002 0.000 0.313 127 S C -2.181 171.894 174.600 -0.874 0.000 1.079 127 S CA -1.692 56.210 58.200 -0.497 0.000 1.104 127 S CB 0.992 64.106 63.200 -0.144 0.000 0.969 127 S HN 0.649 nan 8.310 nan 0.000 0.471 128 P HA -0.006 nan 4.420 nan 0.000 0.217 128 P C 1.350 178.556 177.300 -0.156 0.000 1.150 128 P CA 1.072 64.010 63.100 -0.271 0.000 0.832 128 P CB 0.092 31.806 31.700 0.023 0.000 0.787 129 A N -0.657 122.088 122.820 -0.124 0.000 1.933 129 A HA -0.125 4.196 4.320 0.002 0.000 0.218 129 A C 2.013 179.561 177.584 -0.060 0.000 1.175 129 A CA 1.412 53.410 52.037 -0.065 0.000 0.628 129 A CB -1.491 17.477 19.000 -0.053 0.000 0.814 129 A HN 0.163 nan 8.150 nan 0.000 0.444 130 L N -1.415 119.751 121.223 -0.094 0.000 2.585 130 L HA 0.089 4.431 4.340 0.002 0.000 0.226 130 L C 0.730 177.555 176.870 -0.075 0.000 1.113 130 L CA 0.233 55.040 54.840 -0.054 0.000 0.876 130 L CB -0.351 41.712 42.059 0.007 0.000 1.072 130 L HN 0.499 nan 8.230 nan 0.000 0.468 131 N N 2.050 120.665 118.700 -0.143 0.000 2.686 131 N HA -0.267 4.475 4.740 0.002 0.000 0.261 131 N C -0.228 175.266 175.510 -0.027 0.000 1.001 131 N CA 0.821 53.837 53.050 -0.058 0.000 0.764 131 N CB -0.664 37.889 38.487 0.111 0.000 0.898 131 N HN 0.423 nan 8.380 nan 0.000 0.544 132 K N 0.949 121.197 120.400 -0.253 0.000 2.535 132 K HA 0.342 4.664 4.320 0.002 0.000 0.250 132 K C -0.601 175.915 176.600 -0.140 0.000 0.948 132 K CA -0.752 55.440 56.287 -0.159 0.000 0.796 132 K CB 0.876 33.242 32.500 -0.223 0.000 1.216 132 K HN 0.313 nan 8.250 nan 0.000 0.432 133 M N 4.720 124.304 119.600 -0.027 0.000 2.233 133 M HA 0.410 4.892 4.480 0.002 0.000 0.355 133 M C -1.607 174.582 176.300 -0.185 0.000 1.191 133 M CA -0.306 55.020 55.300 0.043 0.000 1.101 133 M CB 0.488 33.159 32.600 0.119 0.000 1.592 133 M HN 0.550 nan 8.290 nan 0.000 0.461 134 F N 4.616 124.554 119.950 -0.019 0.000 2.467 134 F HA 0.610 5.138 4.527 0.002 0.000 0.336 134 F C -0.152 175.639 175.800 -0.016 0.000 1.123 134 F CA -0.497 57.483 58.000 -0.033 0.000 0.964 134 F CB 1.603 40.585 39.000 -0.031 0.000 1.136 134 F HN 0.828 nan 8.300 nan 0.000 0.447 135 C N 0.957 120.317 119.300 0.100 0.000 3.285 135 C HA 0.646 5.107 4.460 0.002 0.000 0.325 135 C C -1.095 173.939 174.990 0.073 0.000 1.304 135 C CA -1.108 57.962 59.018 0.087 0.000 1.319 135 C CB 1.278 29.062 27.740 0.074 0.000 1.640 135 C HN 0.841 nan 8.230 nan 0.000 0.477 136 Q N 0.940 120.791 119.800 0.085 0.000 2.260 136 Q HA 0.474 4.815 4.340 0.002 0.000 0.242 136 Q C -0.251 175.800 176.000 0.084 0.000 0.932 136 Q CA -0.544 55.304 55.803 0.076 0.000 0.891 136 Q CB 1.661 30.440 28.738 0.068 0.000 1.222 136 Q HN 0.781 nan 8.270 nan 0.000 0.453 137 L N 1.815 123.077 121.223 0.066 0.000 2.601 137 L HA -0.052 4.289 4.340 0.002 0.000 0.277 137 L C 0.471 177.373 176.870 0.054 0.000 1.219 137 L CA 0.974 55.845 54.840 0.050 0.000 0.915 137 L CB 0.034 42.089 42.059 -0.006 0.000 1.160 137 L HN 1.037 nan 8.230 nan 0.000 0.494 138 A N 2.660 125.523 122.820 0.072 0.000 3.396 138 A HA -0.187 4.134 4.320 0.002 0.000 0.267 138 A C 0.539 178.167 177.584 0.073 0.000 1.139 138 A CA 1.180 53.255 52.037 0.064 0.000 1.115 138 A CB -1.628 17.391 19.000 0.032 0.000 1.133 138 A HN 0.641 nan 8.150 nan 0.000 0.920 139 K N 0.758 121.211 120.400 0.088 0.000 2.098 139 K HA 0.484 4.805 4.320 0.002 0.000 0.257 139 K C 0.311 176.959 176.600 0.079 0.000 0.999 139 K CA -0.033 56.295 56.287 0.069 0.000 0.924 139 K CB 0.321 32.860 32.500 0.065 0.000 1.028 139 K HN 0.327 nan 8.250 nan 0.000 0.466 140 T N 1.376 115.943 114.554 0.021 0.000 2.853 140 T HA 0.052 4.404 4.350 0.002 0.000 0.298 140 T C -0.030 174.684 174.700 0.023 0.000 0.978 140 T CA 0.076 62.155 62.100 -0.034 0.000 1.152 140 T CB -0.257 68.480 68.868 -0.218 0.000 0.914 140 T HN 0.402 nan 8.240 nan 0.000 0.539 141 C N 7.912 127.286 119.300 0.124 0.000 2.301 141 C HA 0.389 4.850 4.460 0.002 0.000 0.313 141 C C -2.222 172.901 174.990 0.222 0.000 1.121 141 C CA -1.840 57.310 59.018 0.220 0.000 1.507 141 C CB -0.076 27.912 27.740 0.413 0.000 1.975 141 C HN 0.622 nan 8.230 nan 0.000 0.425 142 P HA 0.330 nan 4.420 nan 0.000 0.287 142 P C -0.662 176.713 177.300 0.125 0.000 1.281 142 P CA 0.103 63.293 63.100 0.150 0.000 0.781 142 P CB 1.021 32.772 31.700 0.086 0.000 0.903 143 V N 4.852 124.844 119.914 0.131 0.000 2.448 143 V HA 0.258 4.380 4.120 0.002 0.000 0.295 143 V C 0.298 176.343 176.094 -0.082 0.000 1.025 143 V CA -0.559 61.720 62.300 -0.035 0.000 0.859 143 V CB 1.454 33.379 31.823 0.170 0.000 0.988 143 V HN 0.459 nan 8.190 nan 0.000 0.431 144 Q N 4.357 124.040 119.800 -0.194 0.000 2.259 144 Q HA 0.632 4.973 4.340 0.002 0.000 0.249 144 Q C -1.089 174.854 176.000 -0.095 0.000 0.914 144 Q CA -0.396 55.330 55.803 -0.129 0.000 0.904 144 Q CB 1.862 30.601 28.738 0.002 0.000 1.213 144 Q HN 0.595 nan 8.270 nan 0.000 0.428 145 L N 2.150 123.314 121.223 -0.099 0.000 2.287 145 L HA 0.467 4.808 4.340 0.002 0.000 0.287 145 L C -1.070 175.766 176.870 -0.056 0.000 1.022 145 L CA -0.656 54.216 54.840 0.054 0.000 0.814 145 L CB 0.584 42.827 42.059 0.306 0.000 1.217 145 L HN 0.519 nan 8.230 nan 0.000 0.420 146 W N 3.754 125.022 121.300 -0.053 0.000 2.529 146 W HA 0.639 5.300 4.660 0.002 0.000 0.321 146 W C -0.339 176.214 176.519 0.057 0.000 1.047 146 W CA -0.684 56.656 57.345 -0.008 0.000 1.216 146 W CB 1.918 31.333 29.460 -0.075 0.000 1.357 146 W HN 0.213 nan 8.180 nan 0.000 0.489 147 V N -0.547 119.539 119.914 0.286 0.000 2.914 147 V HA 0.518 4.639 4.120 0.002 0.000 0.314 147 V C -0.024 176.197 176.094 0.211 0.000 1.084 147 V CA -0.807 61.637 62.300 0.240 0.000 0.963 147 V CB 2.437 34.354 31.823 0.156 0.000 1.025 147 V HN 0.518 nan 8.190 nan 0.000 0.432 148 D N 1.487 121.997 120.400 0.183 0.000 2.305 148 D HA 0.136 4.777 4.640 0.002 0.000 0.206 148 D C 0.847 177.229 176.300 0.135 0.000 0.974 148 D CA 1.521 55.608 54.000 0.144 0.000 0.871 148 D CB 0.578 41.443 40.800 0.107 0.000 0.947 148 D HN 0.894 nan 8.370 nan 0.000 0.516 149 S N -1.321 114.481 115.700 0.170 0.000 2.556 149 S HA 0.420 4.891 4.470 0.002 0.000 0.271 149 S C -0.494 174.215 174.600 0.182 0.000 1.135 149 S CA -0.907 57.399 58.200 0.176 0.000 0.858 149 S CB 1.952 65.261 63.200 0.181 0.000 1.114 149 S HN -0.161 nan 8.310 nan 0.000 0.468 150 T N 4.319 118.938 114.554 0.108 0.000 2.799 150 T HA 0.418 4.770 4.350 0.002 0.000 0.296 150 T C -2.181 172.402 174.700 -0.195 0.000 0.947 150 T CA -0.506 61.590 62.100 -0.006 0.000 1.141 150 T CB 0.049 68.945 68.868 0.048 0.000 0.891 150 T HN 0.553 nan 8.240 nan 0.000 0.533 151 P HA 0.302 nan 4.420 nan 0.000 0.274 151 P C -2.662 174.381 177.300 -0.428 0.000 1.246 151 P CA -1.719 60.776 63.100 -1.008 0.000 0.795 151 P CB -0.473 30.520 31.700 -1.178 0.000 1.006 152 P HA 0.207 nan 4.420 nan 0.000 0.270 152 P C -2.299 174.946 177.300 -0.091 0.000 1.223 152 P CA -0.966 62.056 63.100 -0.129 0.000 0.785 152 P CB -1.336 30.316 31.700 -0.079 0.000 0.923 153 P HA -0.027 nan 4.420 nan 0.000 0.263 153 P C 0.979 178.260 177.300 -0.032 0.000 1.168 153 P CA 1.755 64.840 63.100 -0.025 0.000 0.759 153 P CB -0.086 31.604 31.700 -0.018 0.000 0.782 154 G N 1.328 110.114 108.800 -0.024 0.000 2.176 154 G HA2 -0.231 3.730 3.960 0.002 0.000 0.253 154 G HA3 -0.231 3.730 3.960 0.002 0.000 0.253 154 G C 0.359 175.236 174.900 -0.039 0.000 0.979 154 G CA 0.129 45.212 45.100 -0.029 0.000 0.641 154 G HN 0.620 nan 8.290 nan 0.000 0.530 155 T N 2.170 116.693 114.554 -0.051 0.000 2.928 155 T HA 0.495 4.846 4.350 0.002 0.000 0.305 155 T C 0.773 175.456 174.700 -0.028 0.000 1.035 155 T CA 0.292 62.338 62.100 -0.090 0.000 1.145 155 T CB 0.845 69.590 68.868 -0.205 0.000 0.963 155 T HN 0.466 nan 8.240 nan 0.000 0.545 156 R N 1.230 121.695 120.500 -0.059 0.000 2.919 156 R HA 0.766 5.107 4.340 0.002 0.000 0.260 156 R C -1.396 174.875 176.300 -0.049 0.000 1.067 156 R CA -0.969 55.111 56.100 -0.032 0.000 1.003 156 R CB 1.868 32.145 30.300 -0.038 0.000 1.192 156 R HN 0.342 nan 8.270 nan 0.000 0.488 157 V N 1.572 121.480 119.914 -0.011 0.000 2.525 157 V HA 0.431 4.552 4.120 0.002 0.000 0.299 157 V C -0.404 175.717 176.094 0.046 0.000 1.034 157 V CA -0.800 61.507 62.300 0.011 0.000 0.863 157 V CB 1.838 33.718 31.823 0.096 0.000 0.999 157 V HN 0.617 nan 8.190 nan 0.000 0.423 158 R N 3.054 123.581 120.500 0.045 0.000 2.589 158 R HA 0.872 5.214 4.340 0.002 0.000 0.293 158 R C -0.635 175.716 176.300 0.086 0.000 0.963 158 R CA -0.339 55.792 56.100 0.052 0.000 0.905 158 R CB 1.932 32.242 30.300 0.017 0.000 1.144 158 R HN 0.838 nan 8.270 nan 0.000 0.459 159 A N 4.654 127.519 122.820 0.075 0.000 2.365 159 A HA 0.663 4.985 4.320 0.002 0.000 0.318 159 A C -1.063 176.498 177.584 -0.038 0.000 1.091 159 A CA -0.780 51.250 52.037 -0.012 0.000 0.763 159 A CB 1.590 20.502 19.000 -0.147 0.000 1.248 159 A HN 0.794 nan 8.150 nan 0.000 0.442 160 M N 2.153 121.709 119.600 -0.074 0.000 2.421 160 M HA 0.676 5.157 4.480 0.002 0.000 0.287 160 M C -1.088 175.138 176.300 -0.123 0.000 1.183 160 M CA -0.526 54.727 55.300 -0.078 0.000 0.916 160 M CB 2.034 34.603 32.600 -0.052 0.000 1.701 160 M HN 0.953 nan 8.290 nan 0.000 0.470 161 A N 4.485 127.222 122.820 -0.138 0.000 2.312 161 A HA 0.854 5.175 4.320 0.002 0.000 0.326 161 A C -0.824 176.630 177.584 -0.217 0.000 1.172 161 A CA -0.749 51.182 52.037 -0.177 0.000 0.821 161 A CB 0.557 19.456 19.000 -0.168 0.000 1.166 161 A HN 0.924 nan 8.150 nan 0.000 0.493 162 I N -2.026 118.412 120.570 -0.221 0.000 2.934 162 I HA 0.673 4.844 4.170 0.002 0.000 0.306 162 I C -1.296 174.678 176.117 -0.239 0.000 1.110 162 I CA -1.155 60.013 61.300 -0.219 0.000 1.019 162 I CB 1.502 39.448 38.000 -0.091 0.000 1.227 162 I HN 0.543 nan 8.210 nan 0.000 0.434 163 Y N 2.234 122.523 120.300 -0.018 0.000 2.411 163 Y HA 0.187 4.738 4.550 0.002 0.000 0.333 163 Y C 1.438 177.342 175.900 0.006 0.000 1.186 163 Y CA -0.011 58.089 58.100 -0.000 0.000 1.381 163 Y CB 0.904 39.391 38.460 0.044 0.000 1.273 163 Y HN 0.645 nan 8.280 nan 0.000 0.546 164 K N 1.379 121.888 120.400 0.182 0.000 2.167 164 K HA -0.037 4.284 4.320 0.002 0.000 0.203 164 K C -0.114 176.544 176.600 0.097 0.000 1.052 164 K CA 0.598 56.940 56.287 0.091 0.000 0.956 164 K CB 0.163 32.695 32.500 0.053 0.000 0.735 164 K HN 0.727 nan 8.250 nan 0.000 0.451 165 Q N 0.963 120.844 119.800 0.135 0.000 2.297 165 Q HA -0.010 4.331 4.340 0.002 0.000 0.267 165 Q C 1.041 177.075 176.000 0.057 0.000 1.006 165 Q CA -0.018 55.842 55.803 0.095 0.000 0.896 165 Q CB 1.550 30.375 28.738 0.144 0.000 1.186 165 Q HN 0.341 nan 8.270 nan 0.000 0.392 166 S N 2.398 118.103 115.700 0.009 0.000 2.387 166 S HA -0.336 4.135 4.470 0.002 0.000 0.230 166 S C 1.611 176.174 174.600 -0.061 0.000 1.035 166 S CA 1.879 60.071 58.200 -0.013 0.000 1.014 166 S CB -0.251 62.937 63.200 -0.020 0.000 0.836 166 S HN 0.811 nan 8.310 nan 0.000 0.466 167 Q N -0.281 119.424 119.800 -0.159 0.000 2.369 167 Q HA -0.056 4.286 4.340 0.002 0.000 0.206 167 Q C 1.195 176.949 176.000 -0.411 0.000 0.963 167 Q CA 1.262 56.881 55.803 -0.308 0.000 0.894 167 Q CB -0.428 28.049 28.738 -0.434 0.000 0.965 167 Q HN 0.729 nan 8.270 nan 0.000 0.475 168 H N -0.699 118.352 119.070 -0.031 0.000 2.986 168 H HA 0.290 4.847 4.556 0.002 0.000 0.267 168 H C 1.530 176.908 175.328 0.084 0.000 1.072 168 H CA -0.082 55.932 56.048 -0.056 0.000 1.202 168 H CB 0.340 29.953 29.762 -0.248 0.000 1.535 168 H HN 0.246 nan 8.280 nan 0.000 0.522 169 M N 0.842 120.542 119.600 0.167 0.000 2.144 169 M HA -0.137 4.345 4.480 0.002 0.000 0.260 169 M C 2.110 178.487 176.300 0.128 0.000 1.067 169 M CA 2.131 57.523 55.300 0.154 0.000 1.095 169 M CB -0.303 32.344 32.600 0.079 0.000 1.365 169 M HN 0.211 nan 8.290 nan 0.000 0.406 170 T N -2.657 111.956 114.554 0.098 0.000 3.160 170 T HA -0.008 4.343 4.350 0.002 0.000 0.257 170 T C 0.503 175.267 174.700 0.106 0.000 1.147 170 T CA 0.099 62.245 62.100 0.076 0.000 1.064 170 T CB -0.270 68.626 68.868 0.046 0.000 0.949 170 T HN 0.396 nan 8.240 nan 0.000 0.526 171 E N 1.507 121.814 120.200 0.179 0.000 2.229 171 E HA 0.362 4.714 4.350 0.002 0.000 0.283 171 E C -0.632 176.086 176.600 0.197 0.000 1.030 171 E CA -0.670 55.853 56.400 0.204 0.000 0.836 171 E CB 1.103 30.944 29.700 0.235 0.000 1.068 171 E HN 0.103 nan 8.360 nan 0.000 0.401 172 V N 4.728 124.699 119.914 0.095 0.000 2.599 172 V HA -0.034 4.087 4.120 0.002 0.000 0.300 172 V C 0.203 176.255 176.094 -0.071 0.000 1.034 172 V CA -0.191 62.087 62.300 -0.037 0.000 1.115 172 V CB 1.039 32.816 31.823 -0.077 0.000 0.934 172 V HN 0.472 nan 8.190 nan 0.000 0.485 173 V N 7.558 127.311 119.914 -0.269 0.000 2.455 173 V HA 0.449 4.570 4.120 0.002 0.000 0.273 173 V C 0.454 176.394 176.094 -0.256 0.000 1.045 173 V CA -0.167 61.921 62.300 -0.353 0.000 0.976 173 V CB 0.447 31.943 31.823 -0.546 0.000 0.993 173 V HN 1.066 nan 8.190 nan 0.000 0.475 174 R N 3.896 124.346 120.500 -0.083 0.000 2.817 174 R HA 0.681 5.023 4.340 0.002 0.000 0.268 174 R C -0.715 175.646 176.300 0.102 0.000 1.027 174 R CA -1.213 54.902 56.100 0.024 0.000 0.928 174 R CB 1.784 32.125 30.300 0.069 0.000 1.228 174 R HN 0.415 nan 8.270 nan 0.000 0.469 175 R N 0.222 120.810 120.500 0.146 0.000 2.738 175 R HA 0.157 4.498 4.340 0.002 0.000 0.268 175 R C 0.398 176.785 176.300 0.145 0.000 1.062 175 R CA -0.088 56.098 56.100 0.142 0.000 1.158 175 R CB 0.327 30.710 30.300 0.137 0.000 1.046 175 R HN 0.791 nan 8.270 nan 0.000 0.493 176 C N 0.748 120.152 119.300 0.174 0.000 2.580 176 C HA 0.267 4.729 4.460 0.002 0.000 0.371 176 C C -1.216 173.846 174.990 0.120 0.000 1.308 176 C CA -1.655 57.452 59.018 0.148 0.000 2.428 176 C CB 0.596 28.438 27.740 0.171 0.000 2.529 176 C HN 0.596 nan 8.230 nan 0.000 0.657 177 P HA -0.169 nan 4.420 nan 0.000 0.215 177 P C 1.478 178.818 177.300 0.066 0.000 1.153 177 P CA 2.189 65.331 63.100 0.070 0.000 0.853 177 P CB -0.304 31.431 31.700 0.058 0.000 0.788 178 H N -0.784 118.261 119.070 -0.041 0.000 2.290 178 H HA -0.166 4.391 4.556 0.002 0.000 0.298 178 H C 1.901 177.170 175.328 -0.098 0.000 1.087 178 H CA 2.042 58.023 56.048 -0.113 0.000 1.291 178 H CB -1.022 28.599 29.762 -0.236 0.000 1.369 178 H HN 0.242 nan 8.280 nan 0.000 0.492 179 H N -0.521 118.431 119.070 -0.197 0.000 2.389 179 H HA -0.046 4.511 4.556 0.002 0.000 0.299 179 H C 2.313 177.557 175.328 -0.141 0.000 1.081 179 H CA 1.000 56.895 56.048 -0.254 0.000 1.345 179 H CB 0.129 29.847 29.762 -0.072 0.000 1.393 179 H HN 0.544 nan 8.280 nan 0.000 0.520 180 E N 1.248 121.479 120.200 0.052 0.000 2.118 180 E HA -0.203 4.149 4.350 0.002 0.000 0.195 180 E C 1.452 178.043 176.600 -0.014 0.000 0.992 180 E CA 1.023 57.440 56.400 0.028 0.000 0.804 180 E CB 0.127 29.855 29.700 0.046 0.000 0.741 180 E HN 0.460 nan 8.360 nan 0.000 0.458 181 R N -0.085 120.389 120.500 -0.043 0.000 2.334 181 R HA 0.119 4.461 4.340 0.002 0.000 0.216 181 R C 0.757 177.019 176.300 -0.064 0.000 0.905 181 R CA 0.093 56.169 56.100 -0.040 0.000 1.064 181 R CB 0.133 30.426 30.300 -0.011 0.000 1.046 181 R HN 0.244 nan 8.270 nan 0.000 0.508 182 C N -0.186 119.045 119.300 -0.114 0.000 2.422 182 C HA 0.425 4.887 4.460 0.002 0.000 0.364 182 C C 1.504 176.469 174.990 -0.042 0.000 1.251 182 C CA -1.016 57.943 59.018 -0.098 0.000 2.441 182 C CB 1.367 28.998 27.740 -0.181 0.000 2.393 182 C HN 0.344 nan 8.230 nan 0.000 0.606 183 S N -0.056 115.631 115.700 -0.020 0.000 3.812 183 S HA 0.212 4.683 4.470 0.002 0.000 0.195 183 S C 0.144 174.739 174.600 -0.008 0.000 1.460 183 S CA 0.101 58.294 58.200 -0.013 0.000 1.052 183 S CB -0.931 62.266 63.200 -0.004 0.000 1.385 183 S HN 0.928 nan 8.310 nan 0.000 0.490 184 D N -0.258 120.134 120.400 -0.013 0.000 2.501 184 D HA 0.165 4.806 4.640 0.002 0.000 0.224 184 D C 0.277 176.564 176.300 -0.021 0.000 1.202 184 D CA -0.409 53.586 54.000 -0.008 0.000 0.829 184 D CB 0.022 40.823 40.800 0.003 0.000 1.023 184 D HN 0.330 nan 8.370 nan 0.000 0.499 185 S N 0.683 116.364 115.700 -0.033 0.000 2.560 185 S HA 0.064 4.535 4.470 0.002 0.000 0.284 185 S C 0.786 175.364 174.600 -0.036 0.000 1.327 185 S CA -0.102 58.068 58.200 -0.050 0.000 1.055 185 S CB 0.644 63.808 63.200 -0.060 0.000 0.868 185 S HN 0.328 nan 8.310 nan 0.000 0.506 186 D N 2.133 122.508 120.400 -0.042 0.000 2.340 186 D HA 0.200 4.841 4.640 0.002 0.000 0.217 186 D C 1.226 177.510 176.300 -0.026 0.000 1.081 186 D CA 0.586 54.572 54.000 -0.022 0.000 0.842 186 D CB -0.568 40.230 40.800 -0.003 0.000 0.934 186 D HN 0.866 nan 8.370 nan 0.000 0.511 187 G N 0.004 108.777 108.800 -0.046 0.000 2.176 187 G HA2 -0.296 3.666 3.960 0.002 0.000 0.253 187 G HA3 -0.296 3.666 3.960 0.002 0.000 0.253 187 G C 0.724 175.594 174.900 -0.050 0.000 0.979 187 G CA 0.608 45.682 45.100 -0.043 0.000 0.641 187 G HN 0.435 nan 8.290 nan 0.000 0.530 188 L N -0.746 120.437 121.223 -0.067 0.000 2.664 188 L HA 0.595 4.936 4.340 0.002 0.000 0.198 188 L C 1.786 178.492 176.870 -0.273 0.000 1.057 188 L CA 0.401 55.206 54.840 -0.058 0.000 0.871 188 L CB -0.439 41.667 42.059 0.079 0.000 1.364 188 L HN 0.350 nan 8.230 nan 0.000 0.483 189 A N 1.633 124.186 122.820 -0.446 0.000 2.477 189 A HA 0.404 4.726 4.320 0.002 0.000 0.246 189 A C -2.281 174.885 177.584 -0.696 0.000 1.078 189 A CA -0.861 50.552 52.037 -1.041 0.000 0.770 189 A CB -0.668 17.944 19.000 -0.646 0.000 1.011 189 A HN -0.025 nan 8.150 nan 0.000 0.494 190 P HA 0.105 nan 4.420 nan 0.000 0.267 190 P C -1.882 175.222 177.300 -0.326 0.000 1.200 190 P CA -1.013 61.767 63.100 -0.534 0.000 0.772 190 P CB 0.161 31.424 31.700 -0.728 0.000 0.855 191 P HA -0.118 nan 4.420 nan 0.000 0.223 191 P C 0.768 178.053 177.300 -0.025 0.000 1.151 191 P CA 1.384 64.428 63.100 -0.094 0.000 0.787 191 P CB 0.146 31.807 31.700 -0.066 0.000 0.788 192 Q N -1.609 118.187 119.800 -0.007 0.000 2.389 192 Q HA 0.013 4.355 4.340 0.002 0.000 0.204 192 Q C 0.792 176.913 176.000 0.201 0.000 0.944 192 Q CA 0.411 56.280 55.803 0.109 0.000 0.908 192 Q CB -0.743 28.089 28.738 0.156 0.000 1.002 192 Q HN 0.535 nan 8.270 nan 0.000 0.493 193 H N 0.356 119.360 119.070 -0.110 0.000 2.767 193 H HA 0.001 4.559 4.556 0.002 0.000 0.316 193 H C 0.776 176.141 175.328 0.063 0.000 1.059 193 H CA -0.489 55.551 56.048 -0.014 0.000 1.461 193 H CB 1.270 30.960 29.762 -0.120 0.000 1.475 193 H HN 0.110 nan 8.280 nan 0.000 0.531 194 L N 5.268 126.594 121.223 0.173 0.000 2.027 194 L HA 0.004 4.345 4.340 0.002 0.000 0.206 194 L C 0.478 177.366 176.870 0.030 0.000 1.074 194 L CA 1.680 56.576 54.840 0.093 0.000 0.745 194 L CB 0.126 42.228 42.059 0.071 0.000 0.898 194 L HN 0.484 nan 8.230 nan 0.000 0.433 195 I N 0.893 121.467 120.570 0.008 0.000 2.336 195 I HA 0.296 4.467 4.170 0.002 0.000 0.292 195 I C -0.022 176.188 176.117 0.155 0.000 0.991 195 I CA -0.442 60.791 61.300 -0.112 0.000 1.227 195 I CB 1.022 38.880 38.000 -0.236 0.000 1.366 195 I HN 0.113 nan 8.210 nan 0.000 0.466 196 R N 4.390 124.975 120.500 0.141 0.000 2.873 196 R HA 0.786 5.128 4.340 0.002 0.000 0.264 196 R C -1.198 175.238 176.300 0.227 0.000 1.026 196 R CA -1.015 55.259 56.100 0.289 0.000 1.002 196 R CB 2.585 32.994 30.300 0.182 0.000 1.174 196 R HN 0.305 nan 8.270 nan 0.000 0.488 197 V N 1.786 121.799 119.914 0.166 0.000 2.459 197 V HA 0.210 4.332 4.120 0.002 0.000 0.295 197 V C -0.170 175.938 176.094 0.023 0.000 1.029 197 V CA -0.712 61.581 62.300 -0.013 0.000 0.874 197 V CB 1.627 33.354 31.823 -0.160 0.000 0.985 197 V HN 0.808 nan 8.190 nan 0.000 0.438 198 E N 2.636 122.842 120.200 0.010 0.000 2.222 198 E HA 0.694 5.045 4.350 0.002 0.000 0.272 198 E C 0.660 177.253 176.600 -0.012 0.000 0.982 198 E CA -0.351 56.068 56.400 0.033 0.000 0.842 198 E CB 1.594 31.340 29.700 0.075 0.000 1.144 198 E HN 0.994 nan 8.360 nan 0.000 0.397 199 G N 1.754 110.547 108.800 -0.012 0.000 2.160 199 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 199 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 199 G C -0.472 174.376 174.900 -0.087 0.000 1.022 199 G CA 0.201 45.272 45.100 -0.050 0.000 0.741 199 G HN 0.580 nan 8.290 nan 0.000 0.508 200 N N -0.405 118.253 118.700 -0.069 0.000 2.594 200 N HA 0.293 5.034 4.740 0.002 0.000 0.280 200 N C 1.046 176.525 175.510 -0.053 0.000 1.156 200 N CA -0.622 52.378 53.050 -0.084 0.000 0.831 200 N CB 1.124 39.538 38.487 -0.121 0.000 1.379 200 N HN 0.026 nan 8.380 nan 0.000 0.536 201 L N 2.178 123.374 121.223 -0.046 0.000 2.376 201 L HA 0.095 4.436 4.340 0.002 0.000 0.219 201 L C 1.727 178.578 176.870 -0.032 0.000 1.133 201 L CA 0.747 55.571 54.840 -0.028 0.000 0.816 201 L CB 0.144 42.187 42.059 -0.027 0.000 0.933 201 L HN 0.330 nan 8.230 nan 0.000 0.449 202 R N -0.752 119.716 120.500 -0.053 0.000 2.319 202 R HA 0.062 4.403 4.340 0.002 0.000 0.204 202 R C 0.402 176.659 176.300 -0.072 0.000 0.954 202 R CA -0.203 55.863 56.100 -0.057 0.000 1.066 202 R CB 0.032 30.293 30.300 -0.066 0.000 0.991 202 R HN 0.074 nan 8.270 nan 0.000 0.486 203 V N 1.592 121.459 119.914 -0.079 0.000 2.740 203 V HA 0.030 4.151 4.120 0.002 0.000 0.303 203 V C -0.078 175.929 176.094 -0.146 0.000 1.054 203 V CA 0.127 62.338 62.300 -0.147 0.000 1.106 203 V CB 1.275 33.014 31.823 -0.140 0.000 0.957 203 V HN 0.241 nan 8.190 nan 0.000 0.486 204 E N 4.757 124.808 120.200 -0.248 0.000 2.266 204 E HA 0.459 4.810 4.350 0.002 0.000 0.268 204 E C -1.999 174.417 176.600 -0.308 0.000 0.879 204 E CA -0.707 55.603 56.400 -0.149 0.000 0.762 204 E CB 1.838 31.492 29.700 -0.077 0.000 1.199 204 E HN 0.721 nan 8.360 nan 0.000 0.422 205 Y N 2.412 122.706 120.300 -0.010 0.000 2.393 205 Y HA 0.494 5.046 4.550 0.002 0.000 0.341 205 Y C -0.509 175.425 175.900 0.057 0.000 0.988 205 Y CA -0.905 57.204 58.100 0.015 0.000 1.078 205 Y CB 1.753 40.108 38.460 -0.175 0.000 1.203 205 Y HN 0.422 nan 8.280 nan 0.000 0.453 206 L N 3.477 124.886 121.223 0.309 0.000 2.386 206 L HA 0.580 4.921 4.340 0.002 0.000 0.271 206 L C -1.474 175.586 176.870 0.317 0.000 0.993 206 L CA -0.566 54.414 54.840 0.234 0.000 0.819 206 L CB 1.563 43.703 42.059 0.136 0.000 1.294 206 L HN 0.522 nan 8.230 nan 0.000 0.414 207 D N 2.978 123.534 120.400 0.259 0.000 2.329 207 D HA 0.198 4.839 4.640 0.002 0.000 0.232 207 D C -0.837 175.585 176.300 0.203 0.000 1.088 207 D CA -0.106 54.066 54.000 0.287 0.000 0.835 207 D CB 1.496 42.471 40.800 0.291 0.000 1.078 207 D HN 0.554 nan 8.370 nan 0.000 0.495 208 D N 0.537 121.031 120.400 0.156 0.000 2.455 208 D HA -0.030 4.611 4.640 0.002 0.000 0.241 208 D C 1.696 178.027 176.300 0.052 0.000 1.138 208 D CA -0.110 53.928 54.000 0.065 0.000 0.877 208 D CB 0.937 41.732 40.800 -0.009 0.000 1.187 208 D HN 0.343 nan 8.370 nan 0.000 0.451 209 R N 2.991 123.511 120.500 0.034 0.000 2.120 209 R HA -0.146 4.195 4.340 0.002 0.000 0.234 209 R C 0.717 176.987 176.300 -0.051 0.000 1.123 209 R CA 1.205 57.335 56.100 0.050 0.000 0.975 209 R CB -0.182 30.142 30.300 0.040 0.000 0.866 209 R HN 0.386 nan 8.270 nan 0.000 0.446 210 N N 0.074 118.669 118.700 -0.176 0.000 2.436 210 N HA -0.061 4.680 4.740 0.002 0.000 0.178 210 N C 1.573 176.645 175.510 -0.729 0.000 1.026 210 N CA 1.826 54.682 53.050 -0.324 0.000 0.880 210 N CB 0.164 38.542 38.487 -0.180 0.000 1.061 210 N HN 0.477 nan 8.380 nan 0.000 0.434 211 T N -2.170 112.042 114.554 -0.570 0.000 3.044 211 T HA 0.128 4.479 4.350 0.002 0.000 0.250 211 T C 0.437 174.821 174.700 -0.527 0.000 1.081 211 T CA -0.121 61.660 62.100 -0.532 0.000 1.040 211 T CB -0.262 68.477 68.868 -0.214 0.000 0.962 211 T HN 0.093 nan 8.240 nan 0.000 0.506 212 F N 0.274 120.246 119.950 0.037 0.000 2.973 212 F HA -0.199 4.329 4.527 0.002 0.000 0.299 212 F C 0.559 176.388 175.800 0.049 0.000 0.737 212 F CA -0.279 57.758 58.000 0.061 0.000 1.151 212 F CB -2.616 36.417 39.000 0.054 0.000 1.440 212 F HN 0.265 nan 8.300 nan 0.000 0.367 213 R N 0.346 120.885 120.500 0.064 0.000 2.594 213 R HA 0.365 4.706 4.340 0.002 0.000 0.272 213 R C 0.250 176.599 176.300 0.081 0.000 1.074 213 R CA -0.259 55.825 56.100 -0.026 0.000 1.105 213 R CB 0.381 30.644 30.300 -0.062 0.000 1.008 213 R HN 0.407 nan 8.270 nan 0.000 0.472 214 H N -0.083 118.902 119.070 -0.142 0.000 2.487 214 H HA 0.280 4.837 4.556 0.002 0.000 0.333 214 H C -0.028 175.191 175.328 -0.181 0.000 1.114 214 H CA -0.616 55.233 56.048 -0.332 0.000 1.310 214 H CB 1.511 30.757 29.762 -0.860 0.000 1.462 214 H HN 0.644 nan 8.280 nan 0.000 0.516 215 S N 1.663 117.423 115.700 0.100 0.000 2.607 215 S HA 0.502 4.973 4.470 0.002 0.000 0.273 215 S C -1.238 173.460 174.600 0.164 0.000 1.148 215 S CA -0.937 57.319 58.200 0.094 0.000 0.833 215 S CB 2.002 65.232 63.200 0.051 0.000 1.130 215 S HN 0.400 nan 8.310 nan 0.000 0.470 216 V N 1.126 121.074 119.914 0.055 0.000 2.531 216 V HA 0.856 4.978 4.120 0.002 0.000 0.301 216 V C -1.092 174.943 176.094 -0.098 0.000 1.034 216 V CA -0.505 61.711 62.300 -0.140 0.000 0.865 216 V CB 1.376 33.082 31.823 -0.195 0.000 0.995 216 V HN 1.086 nan 8.190 nan 0.000 0.424 217 V N 7.542 127.350 119.914 -0.176 0.000 2.735 217 V HA 0.878 4.999 4.120 0.002 0.000 0.310 217 V C -0.796 175.225 176.094 -0.122 0.000 1.061 217 V CA 0.127 62.372 62.300 -0.092 0.000 0.913 217 V CB 2.277 34.067 31.823 -0.055 0.000 1.005 217 V HN 1.244 nan 8.190 nan 0.000 0.428 218 V N 3.792 123.659 119.914 -0.078 0.000 2.962 218 V HA 0.804 4.925 4.120 0.002 0.000 0.313 218 V C -2.887 173.171 176.094 -0.061 0.000 1.099 218 V CA -2.758 59.487 62.300 -0.091 0.000 0.971 218 V CB 1.771 33.522 31.823 -0.120 0.000 1.028 218 V HN 0.742 nan 8.190 nan 0.000 0.430 219 P HA 0.162 nan 4.420 nan 0.000 0.268 219 P C -1.159 176.115 177.300 -0.044 0.000 1.205 219 P CA 0.196 63.268 63.100 -0.047 0.000 0.771 219 P CB 0.028 31.689 31.700 -0.065 0.000 0.858 220 Y N 2.650 122.886 120.300 -0.108 0.000 2.465 220 Y HA 0.115 4.666 4.550 0.002 0.000 0.331 220 Y C 0.279 176.115 175.900 -0.107 0.000 1.102 220 Y CA 0.444 58.477 58.100 -0.112 0.000 1.358 220 Y CB 0.402 38.778 38.460 -0.140 0.000 1.213 220 Y HN 0.360 nan 8.280 nan 0.000 0.525 221 E N 8.256 127.914 120.200 -0.904 0.000 2.212 221 E HA 0.328 4.679 4.350 0.002 0.000 0.268 221 E C -2.566 173.431 176.600 -1.005 0.000 0.902 221 E CA -2.325 53.652 56.400 -0.704 0.000 0.779 221 E CB 1.642 31.097 29.700 -0.408 0.000 1.172 221 E HN 0.495 nan 8.360 nan 0.000 0.409 222 P HA 0.145 nan 4.420 nan 0.000 0.274 222 P C -2.547 174.600 177.300 -0.256 0.000 1.246 222 P CA -1.282 61.650 63.100 -0.279 0.000 0.795 222 P CB -0.236 31.428 31.700 -0.059 0.000 1.006 223 P HA 0.035 nan 4.420 nan 0.000 0.267 223 P C -0.545 176.663 177.300 -0.153 0.000 1.200 223 P CA 0.263 63.247 63.100 -0.193 0.000 0.772 223 P CB 0.146 31.738 31.700 -0.180 0.000 0.855 224 E N 0.555 120.664 120.200 -0.151 0.000 2.418 224 E HA 0.109 4.460 4.350 0.002 0.000 0.261 224 E C -0.152 176.395 176.600 -0.088 0.000 1.070 224 E CA -0.386 55.945 56.400 -0.114 0.000 0.931 224 E CB -0.156 29.479 29.700 -0.109 0.000 0.954 224 E HN 0.071 nan 8.360 nan 0.000 0.439 225 V N 2.833 122.707 119.914 -0.067 0.000 2.726 225 V HA 0.070 4.191 4.120 0.002 0.000 0.304 225 V C 1.659 177.725 176.094 -0.046 0.000 1.115 225 V CA 2.228 64.499 62.300 -0.049 0.000 1.264 225 V CB -0.127 31.673 31.823 -0.039 0.000 0.867 225 V HN 0.971 nan 8.190 nan 0.000 0.498 226 G N 3.664 112.442 108.800 -0.036 0.000 2.179 226 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 226 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 226 G C 0.297 175.175 174.900 -0.038 0.000 0.977 226 G CA 0.369 45.452 45.100 -0.028 0.000 0.641 226 G HN 1.163 nan 8.290 nan 0.000 0.533 227 S N -0.844 114.817 115.700 -0.065 0.000 2.566 227 S HA 0.650 5.121 4.470 0.002 0.000 0.298 227 S C 0.153 174.673 174.600 -0.133 0.000 1.083 227 S CA -0.084 58.055 58.200 -0.103 0.000 0.978 227 S CB 1.600 64.717 63.200 -0.139 0.000 1.073 227 S HN 0.078 nan 8.310 nan 0.000 0.491 228 D N 0.985 121.260 120.400 -0.208 0.000 2.433 228 D HA 0.230 4.872 4.640 0.002 0.000 0.211 228 D C 0.302 176.223 176.300 -0.631 0.000 1.114 228 D CA 0.323 54.170 54.000 -0.256 0.000 0.837 228 D CB 0.267 41.037 40.800 -0.050 0.000 0.984 228 D HN 0.621 nan 8.370 nan 0.000 0.505 229 C N -1.635 117.237 119.300 -0.713 0.000 3.318 229 C HA 0.748 5.209 4.460 0.002 0.000 0.322 229 C C -0.356 174.343 174.990 -0.485 0.000 1.398 229 C CA -0.656 57.835 59.018 -0.879 0.000 1.339 229 C CB 1.541 28.238 27.740 -1.739 0.000 1.668 229 C HN -0.048 nan 8.230 nan 0.000 0.462 230 T N 1.990 116.312 114.554 -0.388 0.000 2.797 230 T HA 0.666 5.018 4.350 0.002 0.000 0.279 230 T C -0.256 174.299 174.700 -0.241 0.000 0.991 230 T CA 0.051 61.976 62.100 -0.292 0.000 0.979 230 T CB 1.471 70.159 68.868 -0.299 0.000 0.943 230 T HN 0.876 nan 8.240 nan 0.000 0.444 231 T N 4.323 118.747 114.554 -0.217 0.000 2.797 231 T HA 0.545 4.896 4.350 0.002 0.000 0.279 231 T C -0.271 174.311 174.700 -0.196 0.000 0.991 231 T CA -0.667 61.338 62.100 -0.157 0.000 0.979 231 T CB 0.595 69.400 68.868 -0.105 0.000 0.943 231 T HN 0.299 nan 8.240 nan 0.000 0.444 232 I N 2.696 123.174 120.570 -0.153 0.000 2.412 232 I HA 0.300 4.471 4.170 0.002 0.000 0.296 232 I C 0.324 176.342 176.117 -0.165 0.000 0.987 232 I CA -0.762 60.367 61.300 -0.285 0.000 1.180 232 I CB 1.295 39.027 38.000 -0.447 0.000 1.340 232 I HN 0.698 nan 8.210 nan 0.000 0.455 233 H N 5.754 124.643 119.070 -0.302 0.000 2.641 233 H HA 0.337 4.894 4.556 0.002 0.000 0.295 233 H C -1.039 174.162 175.328 -0.212 0.000 1.070 233 H CA -0.481 55.469 56.048 -0.163 0.000 1.257 233 H CB 0.839 30.549 29.762 -0.087 0.000 1.393 233 H HN 0.364 nan 8.280 nan 0.000 0.464 234 Y N 1.833 122.232 120.300 0.165 0.000 2.354 234 Y HA 0.188 4.739 4.550 0.002 0.000 0.322 234 Y C 0.363 176.307 175.900 0.073 0.000 1.253 234 Y CA -0.502 57.647 58.100 0.081 0.000 1.272 234 Y CB 1.099 39.609 38.460 0.084 0.000 1.255 234 Y HN 0.594 nan 8.280 nan 0.000 0.500 235 N N 0.375 119.176 118.700 0.168 0.000 2.258 235 N HA 0.371 5.112 4.740 0.002 0.000 0.299 235 N C -2.045 173.458 175.510 -0.012 0.000 1.047 235 N CA -0.817 52.311 53.050 0.130 0.000 0.814 235 N CB 1.601 40.145 38.487 0.095 0.000 1.413 235 N HN 0.385 nan 8.380 nan 0.000 0.478 236 Y N 1.365 121.730 120.300 0.107 0.000 2.331 236 Y HA 0.321 4.872 4.550 0.002 0.000 0.338 236 Y C 0.649 176.557 175.900 0.012 0.000 0.992 236 Y CA -0.710 57.428 58.100 0.063 0.000 1.121 236 Y CB 1.312 39.802 38.460 0.049 0.000 1.184 236 Y HN 0.445 nan 8.280 nan 0.000 0.469 237 M N 1.873 121.527 119.600 0.089 0.000 2.404 237 M HA 0.226 4.708 4.480 0.002 0.000 0.271 237 M C -0.727 175.466 176.300 -0.178 0.000 1.128 237 M CA 0.197 55.477 55.300 -0.033 0.000 0.982 237 M CB -0.457 32.130 32.600 -0.021 0.000 1.445 237 M HN 0.514 nan 8.290 nan 0.000 0.495 238 C N 0.657 119.904 119.300 -0.088 0.000 2.994 238 C HA 0.523 4.984 4.460 0.002 0.000 0.305 238 C C 0.187 175.176 174.990 -0.001 0.000 1.251 238 C CA -1.169 57.780 59.018 -0.116 0.000 1.478 238 C CB 2.132 29.909 27.740 0.061 0.000 1.922 238 C HN 0.381 nan 8.230 nan 0.000 0.472 239 N N 0.948 119.675 118.700 0.044 0.000 2.503 239 N HA 0.142 4.883 4.740 0.002 0.000 0.267 239 N C 0.972 176.524 175.510 0.070 0.000 1.214 239 N CA 0.030 53.120 53.050 0.066 0.000 0.959 239 N CB 1.109 39.652 38.487 0.093 0.000 1.142 239 N HN 0.652 nan 8.380 nan 0.000 0.455 240 S N 0.322 116.047 115.700 0.041 0.000 2.420 240 S HA -0.156 4.315 4.470 0.002 0.000 0.237 240 S C 1.750 176.382 174.600 0.054 0.000 1.023 240 S CA 1.509 59.732 58.200 0.039 0.000 0.991 240 S CB -0.168 63.034 63.200 0.003 0.000 0.792 240 S HN 0.752 nan 8.310 nan 0.000 0.488 241 S N -0.392 115.343 115.700 0.059 0.000 2.562 241 S HA 0.097 4.568 4.470 0.002 0.000 0.221 241 S C 0.677 175.317 174.600 0.066 0.000 0.975 241 S CA -0.320 57.912 58.200 0.053 0.000 0.918 241 S CB -0.787 62.444 63.200 0.052 0.000 0.772 241 S HN 0.395 nan 8.310 nan 0.000 0.531 242 C N 3.630 122.990 119.300 0.100 0.000 2.592 242 C HA 0.225 4.686 4.460 0.002 0.000 0.408 242 C C 0.860 175.901 174.990 0.084 0.000 1.436 242 C CA -0.443 58.650 59.018 0.126 0.000 1.595 242 C CB -1.433 26.431 27.740 0.206 0.000 2.487 242 C HN 0.729 nan 8.230 nan 0.000 0.610 243 M N 4.360 123.995 119.600 0.059 0.000 2.238 243 M HA 0.379 4.860 4.480 0.002 0.000 0.350 243 M C 1.234 177.561 176.300 0.045 0.000 1.321 243 M CA 1.770 57.091 55.300 0.034 0.000 1.097 243 M CB 0.190 32.799 32.600 0.015 0.000 1.713 243 M HN 1.019 nan 8.290 nan 0.000 0.455 244 G N 2.836 111.656 108.800 0.034 0.000 2.179 244 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 244 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 244 G C 0.122 175.061 174.900 0.064 0.000 0.977 244 G CA 0.251 45.376 45.100 0.041 0.000 0.641 244 G HN 1.171 nan 8.290 nan 0.000 0.533 245 G N -1.090 107.758 108.800 0.079 0.000 3.364 245 G HA2 0.558 4.520 3.960 0.002 0.000 0.191 245 G HA3 0.558 4.520 3.960 0.002 0.000 0.191 245 G C 1.285 176.259 174.900 0.125 0.000 1.352 245 G CA 0.373 45.542 45.100 0.115 0.000 0.758 245 G HN 0.218 nan 8.290 nan 0.000 0.730 246 M N 0.030 119.726 119.600 0.159 0.000 2.213 246 M HA 0.016 4.498 4.480 0.002 0.000 0.263 246 M C 1.088 177.415 176.300 0.045 0.000 1.062 246 M CA 1.216 56.644 55.300 0.214 0.000 1.105 246 M CB -0.218 32.510 32.600 0.214 0.000 1.385 246 M HN 0.506 nan 8.290 nan 0.000 0.417 247 N N 1.396 120.113 118.700 0.028 0.000 2.738 247 N HA -0.220 4.522 4.740 0.002 0.000 0.249 247 N C -0.413 175.069 175.510 -0.047 0.000 1.047 247 N CA 1.088 54.124 53.050 -0.024 0.000 0.707 247 N CB -0.712 37.733 38.487 -0.070 0.000 0.937 247 N HN 0.538 nan 8.380 nan 0.000 0.545 248 R N -3.141 117.354 120.500 -0.008 0.000 3.922 248 R HA -0.252 4.089 4.340 0.002 0.000 0.447 248 R C -0.455 175.832 176.300 -0.021 0.000 1.035 248 R CA 1.584 57.678 56.100 -0.008 0.000 1.289 248 R CB -1.334 28.961 30.300 -0.010 0.000 1.906 248 R HN 0.517 nan 8.270 nan 0.000 0.540 249 R N 2.136 122.606 120.500 -0.050 0.000 2.340 249 R HA 0.239 4.580 4.340 0.002 0.000 0.300 249 R C -2.055 174.298 176.300 0.088 0.000 1.069 249 R CA -1.592 54.477 56.100 -0.053 0.000 0.984 249 R CB 0.492 30.596 30.300 -0.326 0.000 1.003 249 R HN -0.048 nan 8.270 nan 0.000 0.459 250 P HA 0.081 nan 4.420 nan 0.000 0.271 250 P C -0.461 176.898 177.300 0.098 0.000 1.218 250 P CA -0.037 63.091 63.100 0.047 0.000 0.780 250 P CB 0.658 32.365 31.700 0.011 0.000 0.901 251 I N -0.939 119.625 120.570 -0.009 0.000 2.957 251 I HA 0.572 4.743 4.170 0.002 0.000 0.310 251 I C -0.738 175.304 176.117 -0.125 0.000 1.063 251 I CA -1.582 59.673 61.300 -0.074 0.000 1.033 251 I CB 1.750 39.650 38.000 -0.168 0.000 1.230 251 I HN 0.070 nan 8.210 nan 0.000 0.447 252 L N 2.220 123.355 121.223 -0.146 0.000 2.331 252 L HA 0.544 4.885 4.340 0.002 0.000 0.275 252 L C -0.242 176.453 176.870 -0.292 0.000 1.022 252 L CA -0.602 54.115 54.840 -0.205 0.000 0.812 252 L CB 1.966 43.948 42.059 -0.130 0.000 1.257 252 L HN 0.670 nan 8.230 nan 0.000 0.435 253 T N 3.315 117.552 114.554 -0.529 0.000 2.795 253 T HA 0.554 4.905 4.350 0.002 0.000 0.282 253 T C -0.069 174.353 174.700 -0.464 0.000 0.980 253 T CA -0.231 61.536 62.100 -0.555 0.000 1.012 253 T CB 0.975 69.361 68.868 -0.803 0.000 0.936 253 T HN 0.266 nan 8.240 nan 0.000 0.457 254 I N 4.124 124.565 120.570 -0.215 0.000 2.330 254 I HA 0.412 4.583 4.170 0.002 0.000 0.289 254 I C -0.204 175.918 176.117 0.008 0.000 1.001 254 I CA -0.602 60.660 61.300 -0.063 0.000 1.193 254 I CB 1.029 39.014 38.000 -0.026 0.000 1.345 254 I HN 0.420 nan 8.210 nan 0.000 0.461 255 I N 6.162 126.807 120.570 0.124 0.000 2.339 255 I HA 0.306 4.477 4.170 0.002 0.000 0.290 255 I C 0.129 176.389 176.117 0.239 0.000 0.994 255 I CA -0.294 61.133 61.300 0.212 0.000 1.191 255 I CB 1.790 39.999 38.000 0.349 0.000 1.343 255 I HN 0.564 nan 8.210 nan 0.000 0.458 256 T N 4.166 118.792 114.554 0.119 0.000 2.856 256 T HA 0.581 4.932 4.350 0.002 0.000 0.283 256 T C -0.683 173.899 174.700 -0.196 0.000 1.008 256 T CA -0.774 61.326 62.100 0.000 0.000 0.997 256 T CB 2.267 71.140 68.868 0.009 0.000 0.992 256 T HN 0.270 nan 8.240 nan 0.000 0.454 257 L N 2.242 123.168 121.223 -0.496 0.000 2.275 257 L HA 0.579 4.920 4.340 0.002 0.000 0.288 257 L C -0.378 176.302 176.870 -0.316 0.000 1.046 257 L CA 0.030 54.497 54.840 -0.621 0.000 0.805 257 L CB 0.654 42.013 42.059 -1.167 0.000 1.193 257 L HN 0.813 nan 8.230 nan 0.000 0.426 258 E N 2.287 122.358 120.200 -0.216 0.000 2.317 258 E HA 0.342 4.693 4.350 0.002 0.000 0.270 258 E C -1.394 175.140 176.600 -0.110 0.000 0.885 258 E CA -0.933 55.397 56.400 -0.116 0.000 0.760 258 E CB 1.723 31.381 29.700 -0.068 0.000 1.227 258 E HN 0.674 nan 8.360 nan 0.000 0.434 259 D N 0.216 120.574 120.400 -0.069 0.000 2.398 259 D HA -0.040 4.601 4.640 0.002 0.000 0.247 259 D C 1.073 177.346 176.300 -0.045 0.000 1.227 259 D CA -0.328 53.636 54.000 -0.061 0.000 0.980 259 D CB 0.570 41.352 40.800 -0.029 0.000 1.106 259 D HN 0.357 nan 8.370 nan 0.000 0.493 260 S N -0.639 115.038 115.700 -0.037 0.000 2.440 260 S HA -0.179 4.292 4.470 0.002 0.000 0.238 260 S C 1.523 176.111 174.600 -0.019 0.000 1.010 260 S CA 1.048 59.231 58.200 -0.028 0.000 0.972 260 S CB -0.685 62.501 63.200 -0.023 0.000 0.774 260 S HN 0.400 nan 8.310 nan 0.000 0.501 261 S N 0.452 116.144 115.700 -0.014 0.000 2.593 261 S HA 0.455 4.927 4.470 0.002 0.000 0.217 261 S C 1.478 176.074 174.600 -0.006 0.000 0.966 261 S CA 0.335 58.531 58.200 -0.007 0.000 0.914 261 S CB -0.014 63.184 63.200 -0.003 0.000 0.776 261 S HN 1.112 nan 8.310 nan 0.000 0.523 262 G N 2.214 111.006 108.800 -0.012 0.000 2.157 262 G HA2 -0.225 3.736 3.960 0.002 0.000 0.248 262 G HA3 -0.225 3.736 3.960 0.002 0.000 0.248 262 G C -0.211 174.688 174.900 -0.002 0.000 0.979 262 G CA -0.466 44.629 45.100 -0.009 0.000 0.650 262 G HN 0.459 nan 8.290 nan 0.000 0.529 263 N N 0.409 119.110 118.700 0.002 0.000 2.518 263 N HA 0.343 5.084 4.740 0.002 0.000 0.266 263 N C 0.335 175.857 175.510 0.020 0.000 1.196 263 N CA -0.105 52.955 53.050 0.016 0.000 0.947 263 N CB 0.921 39.421 38.487 0.021 0.000 1.098 263 N HN 0.093 nan 8.380 nan 0.000 0.450 264 L N 2.429 123.682 121.223 0.051 0.000 2.410 264 L HA 0.091 4.433 4.340 0.002 0.000 0.273 264 L C 1.504 178.439 176.870 0.109 0.000 1.144 264 L CA 0.526 55.414 54.840 0.081 0.000 0.863 264 L CB 0.173 42.332 42.059 0.166 0.000 1.140 264 L HN 0.507 nan 8.230 nan 0.000 0.463 265 L N 2.214 123.451 121.223 0.024 0.000 2.500 265 L HA 0.435 4.776 4.340 0.002 0.000 0.219 265 L C 0.919 177.742 176.870 -0.078 0.000 1.057 265 L CA 0.256 55.120 54.840 0.040 0.000 0.854 265 L CB 0.187 42.242 42.059 -0.007 0.000 1.078 265 L HN 0.750 nan 8.230 nan 0.000 0.480 266 G N -0.084 108.530 108.800 -0.311 0.000 2.601 266 G HA2 0.574 4.535 3.960 0.002 0.000 0.291 266 G HA3 0.574 4.535 3.960 0.002 0.000 0.291 266 G C -1.898 172.781 174.900 -0.369 0.000 1.456 266 G CA -0.484 44.268 45.100 -0.581 0.000 0.804 266 G HN -0.103 nan 8.290 nan 0.000 0.499 267 R N -0.079 120.257 120.500 -0.272 0.000 2.626 267 R HA 0.552 4.893 4.340 0.002 0.000 0.274 267 R C -1.757 174.658 176.300 0.193 0.000 1.031 267 R CA -0.760 55.400 56.100 0.101 0.000 0.898 267 R CB 2.063 32.465 30.300 0.169 0.000 1.222 267 R HN 0.689 nan 8.270 nan 0.000 0.455 268 N N 1.033 119.886 118.700 0.255 0.000 2.324 268 N HA 0.317 5.058 4.740 0.002 0.000 0.285 268 N C -1.791 173.869 175.510 0.250 0.000 1.076 268 N CA -0.473 52.696 53.050 0.198 0.000 0.864 268 N CB 1.940 40.478 38.487 0.084 0.000 1.632 268 N HN 0.617 nan 8.380 nan 0.000 0.478 269 S N 1.258 117.101 115.700 0.238 0.000 2.600 269 S HA 0.849 5.320 4.470 0.002 0.000 0.300 269 S C -0.976 173.819 174.600 0.325 0.000 1.087 269 S CA -0.651 57.656 58.200 0.178 0.000 0.965 269 S CB 1.060 64.298 63.200 0.062 0.000 1.089 269 S HN 0.487 nan 8.310 nan 0.000 0.496 270 F N -1.505 118.507 119.950 0.104 0.000 2.631 270 F HA 0.689 5.217 4.527 0.002 0.000 0.308 270 F C -0.553 175.248 175.800 0.002 0.000 1.097 270 F CA -1.176 56.870 58.000 0.076 0.000 0.952 270 F CB 0.898 39.961 39.000 0.105 0.000 1.307 270 F HN 0.744 nan 8.300 nan 0.000 0.450 271 E N 1.308 121.554 120.200 0.076 0.000 2.383 271 E HA 0.547 4.898 4.350 0.002 0.000 0.264 271 E C -1.427 175.114 176.600 -0.098 0.000 1.050 271 E CA -0.488 55.868 56.400 -0.074 0.000 0.896 271 E CB 1.281 30.927 29.700 -0.089 0.000 0.982 271 E HN 0.601 nan 8.360 nan 0.000 0.424 272 V N 4.405 124.184 119.914 -0.225 0.000 2.656 272 V HA 0.419 4.540 4.120 0.002 0.000 0.307 272 V C -0.364 175.515 176.094 -0.358 0.000 1.051 272 V CA -0.781 61.330 62.300 -0.315 0.000 0.893 272 V CB 1.752 33.300 31.823 -0.459 0.000 0.999 272 V HN 0.664 nan 8.190 nan 0.000 0.426 273 R N 3.202 123.427 120.500 -0.459 0.000 2.409 273 R HA 0.695 5.037 4.340 0.002 0.000 0.313 273 R C -1.685 174.485 176.300 -0.217 0.000 0.953 273 R CA -0.384 55.517 56.100 -0.333 0.000 0.849 273 R CB 1.781 31.837 30.300 -0.407 0.000 1.171 273 R HN 0.565 nan 8.270 nan 0.000 0.458 274 V N 5.264 125.093 119.914 -0.141 0.000 2.407 274 V HA 0.423 4.544 4.120 0.002 0.000 0.278 274 V C 0.227 176.326 176.094 0.009 0.000 1.037 274 V CA -0.429 61.833 62.300 -0.064 0.000 0.900 274 V CB 0.540 32.346 31.823 -0.029 0.000 0.983 274 V HN 1.016 nan 8.190 nan 0.000 0.459 275 C N 2.428 121.755 119.300 0.045 0.000 3.306 275 C HA 0.835 5.296 4.460 0.002 0.000 0.335 275 C C 1.176 176.209 174.990 0.072 0.000 1.382 275 C CA -0.222 58.837 59.018 0.067 0.000 1.254 275 C CB 1.264 29.059 27.740 0.091 0.000 1.555 275 C HN 0.906 nan 8.230 nan 0.000 0.463 276 A N -0.800 122.060 122.820 0.067 0.000 1.970 276 A HA 0.224 4.545 4.320 0.002 0.000 0.216 276 A C 0.925 178.541 177.584 0.054 0.000 1.170 276 A CA 1.441 53.514 52.037 0.060 0.000 0.645 276 A CB -0.498 18.534 19.000 0.054 0.000 0.816 276 A HN 1.139 nan 8.150 nan 0.000 0.447 277 C N -0.339 118.994 119.300 0.055 0.000 3.003 277 C HA 0.401 4.862 4.460 0.002 0.000 0.241 277 C C -1.805 173.211 174.990 0.043 0.000 1.224 277 C CA -0.840 58.202 59.018 0.040 0.000 1.560 277 C CB 0.351 28.105 27.740 0.024 0.000 1.768 277 C HN 0.346 nan 8.230 nan 0.000 0.440 278 P HA -0.082 nan 4.420 nan 0.000 0.216 278 P C 1.730 178.996 177.300 -0.058 0.000 1.150 278 P CA 1.624 64.779 63.100 0.091 0.000 0.837 278 P CB 0.244 32.018 31.700 0.124 0.000 0.786 279 G N -0.116 108.649 108.800 -0.058 0.000 2.404 279 G HA2 -0.247 3.714 3.960 0.002 0.000 0.215 279 G HA3 -0.247 3.714 3.960 0.002 0.000 0.215 279 G C 1.694 176.509 174.900 -0.143 0.000 1.174 279 G CA 0.604 45.636 45.100 -0.114 0.000 0.780 279 G HN 0.186 nan 8.290 nan 0.000 0.537 280 R N 0.410 120.859 120.500 -0.085 0.000 2.094 280 R HA -0.141 4.200 4.340 0.002 0.000 0.239 280 R C 1.907 178.140 176.300 -0.113 0.000 1.137 280 R CA 2.183 58.239 56.100 -0.074 0.000 0.943 280 R CB -0.332 29.950 30.300 -0.030 0.000 0.850 280 R HN 0.210 nan 8.270 nan 0.000 0.433 281 D N -0.637 119.696 120.400 -0.111 0.000 2.194 281 D HA -0.103 4.538 4.640 0.002 0.000 0.204 281 D C 1.909 178.011 176.300 -0.331 0.000 0.964 281 D CA 0.791 54.746 54.000 -0.075 0.000 0.846 281 D CB -0.214 40.657 40.800 0.118 0.000 0.962 281 D HN 0.303 nan 8.370 nan 0.000 0.490 282 R N 0.913 120.900 120.500 -0.855 0.000 2.073 282 R HA -0.042 4.299 4.340 0.002 0.000 0.234 282 R C 2.236 178.222 176.300 -0.522 0.000 1.134 282 R CA 0.986 56.287 56.100 -1.332 0.000 0.952 282 R CB 0.019 29.515 30.300 -1.340 0.000 0.850 282 R HN -0.011 nan 8.270 nan 0.000 0.433 283 R N -0.395 119.905 120.500 -0.334 0.000 2.105 283 R HA -0.112 4.229 4.340 0.002 0.000 0.239 283 R C 1.912 178.133 176.300 -0.133 0.000 1.135 283 R CA 2.127 58.114 56.100 -0.187 0.000 0.967 283 R CB -0.233 29.988 30.300 -0.132 0.000 0.861 283 R HN 0.311 nan 8.270 nan 0.000 0.442 284 T N 0.117 114.600 114.554 -0.119 0.000 2.701 284 T HA -0.174 4.177 4.350 0.002 0.000 0.263 284 T C 1.567 176.242 174.700 -0.041 0.000 1.040 284 T CA 1.544 63.607 62.100 -0.060 0.000 1.147 284 T CB -0.178 68.670 68.868 -0.033 0.000 0.865 284 T HN 0.407 nan 8.240 nan 0.000 0.426 285 E N 0.812 120.991 120.200 -0.035 0.000 2.085 285 E HA -0.189 4.162 4.350 0.002 0.000 0.194 285 E C 2.102 178.697 176.600 -0.007 0.000 0.994 285 E CA 1.250 57.663 56.400 0.021 0.000 0.801 285 E CB 0.011 29.794 29.700 0.138 0.000 0.743 285 E HN 0.565 nan 8.360 nan 0.000 0.453 286 E N -0.063 120.103 120.200 -0.056 0.000 2.150 286 E HA -0.214 4.138 4.350 0.002 0.000 0.193 286 E C 1.976 178.552 176.600 -0.040 0.000 0.985 286 E CA 1.008 57.376 56.400 -0.053 0.000 0.814 286 E CB -0.009 29.639 29.700 -0.087 0.000 0.752 286 E HN 0.186 nan 8.360 nan 0.000 0.466 287 E N 1.761 121.935 120.200 -0.044 0.000 2.058 287 E HA -0.179 4.173 4.350 0.002 0.000 0.194 287 E C 1.090 177.678 176.600 -0.019 0.000 0.997 287 E CA 1.490 57.871 56.400 -0.032 0.000 0.801 287 E CB -0.300 29.381 29.700 -0.033 0.000 0.746 287 E HN 0.219 nan 8.360 nan 0.000 0.450 288 N N -0.249 118.443 118.700 -0.013 0.000 2.626 288 N HA -0.026 4.715 4.740 0.002 0.000 0.193 288 N C 1.192 176.701 175.510 -0.001 0.000 1.213 288 N CA -0.047 53.001 53.050 -0.004 0.000 0.914 288 N CB 0.022 38.511 38.487 0.004 0.000 0.994 288 N HN 0.225 nan 8.380 nan 0.000 0.447 289 L N 0.607 121.827 121.223 -0.006 0.000 2.179 289 L HA -0.011 4.330 4.340 0.002 0.000 0.208 289 L C 1.215 178.082 176.870 -0.006 0.000 1.096 289 L CA 0.446 55.283 54.840 -0.005 0.000 0.779 289 L CB -0.088 41.965 42.059 -0.009 0.000 0.922 289 L HN 0.261 nan 8.230 nan 0.000 0.443 290 R N -0.004 120.491 120.500 -0.009 0.000 2.500 290 R HA 0.376 4.717 4.340 0.002 0.000 0.275 290 R C 1.009 177.305 176.300 -0.007 0.000 1.051 290 R CA 0.246 56.341 56.100 -0.009 0.000 1.088 290 R CB 0.717 31.010 30.300 -0.012 0.000 1.063 290 R HN -0.211 nan 8.270 nan 0.000 0.511 291 K N 1.018 121.415 120.400 -0.006 0.000 2.062 291 K HA 0.031 4.352 4.320 0.002 0.000 0.205 291 K C 1.125 177.721 176.600 -0.006 0.000 1.051 291 K CA 2.151 58.435 56.287 -0.005 0.000 0.941 291 K CB -0.627 31.870 32.500 -0.004 0.000 0.719 291 K HN 1.000 nan 8.250 nan 0.000 0.440 292 K N 0.000 120.396 120.400 -0.007 0.000 2.780 292 K HA 0.000 4.321 4.320 0.002 0.000 0.191 292 K CA 0.000 nan 56.287 nan 0.000 0.838 292 K CB 0.000 nan 32.500 nan 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543