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 3fd4_1_B DATA FIRST_RESID 76 DATA SEQUENCE VKLPHWTPTL HTFQVPQNYT KANcTYcNTR EYTFSYKGCc FYFTKKKHTW DATA SEQUENCE NGcFQAcAEL YPcTYFYGPT PDILPVVTRN LNAIESLWVG VYRVGEGNWT DATA SEQUENCE SLDGGTFKVY QIFGSHcTYV SKFSTVPVSH HEcSFLKPcL cVSQRSN 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 76 V HA 0.000 nan 4.120 nan 0.000 0.244 76 V C 0.000 176.081 176.094 -0.021 0.000 1.182 76 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 76 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 77 K N 1.017 121.402 120.400 -0.024 0.000 2.464 77 K HA 0.741 5.065 4.320 0.007 0.000 0.252 77 K C -1.522 175.056 176.600 -0.037 0.000 1.000 77 K CA -0.406 55.864 56.287 -0.029 0.000 0.951 77 K CB 1.600 34.085 32.500 -0.026 0.000 1.183 77 K HN 0.262 nan 8.250 nan 0.000 0.445 78 L N 5.884 127.073 121.223 -0.057 0.000 2.511 78 L HA 0.325 4.669 4.340 0.007 0.000 0.252 78 L C -2.411 174.378 176.870 -0.135 0.000 1.542 78 L CA -1.399 53.396 54.840 -0.075 0.000 0.822 78 L CB 0.966 42.981 42.059 -0.073 0.000 1.050 78 L HN 0.450 nan 8.230 nan 0.000 0.516 79 P HA 0.253 nan 4.420 nan 0.000 0.276 79 P C 0.236 177.562 177.300 0.042 0.000 1.235 79 P CA 0.001 63.083 63.100 -0.030 0.000 0.772 79 P CB 0.723 32.427 31.700 0.008 0.000 0.871 80 H N 0.319 119.458 119.070 0.114 0.000 2.547 80 H HA 0.169 4.729 4.556 0.007 0.000 0.266 80 H C -0.232 175.228 175.328 0.220 0.000 0.988 80 H CA -0.078 56.045 56.048 0.124 0.000 1.147 80 H CB 0.226 30.047 29.762 0.098 0.000 1.365 80 H HN 0.505 nan 8.280 nan 0.000 0.589 81 W N 0.902 122.250 121.300 0.081 0.000 3.707 81 W HA 0.232 4.896 4.660 0.007 0.000 0.294 81 W C -1.676 174.844 176.519 0.002 0.000 1.248 81 W CA -0.770 56.597 57.345 0.037 0.000 1.217 81 W CB 1.116 30.597 29.460 0.035 0.000 1.306 81 W HN -0.174 nan 8.180 nan 0.000 0.532 82 T N 3.471 117.530 114.554 -0.825 0.000 2.876 82 T HA 0.686 5.040 4.350 0.007 0.000 0.289 82 T C -2.620 171.213 174.700 -1.445 0.000 1.014 82 T CA -1.863 59.638 62.100 -0.998 0.000 0.986 82 T CB 1.897 70.488 68.868 -0.461 0.000 1.021 82 T HN 0.346 nan 8.240 nan 0.000 0.458 83 P HA 0.231 nan 4.420 nan 0.000 0.275 83 P C 0.096 177.155 177.300 -0.402 0.000 1.228 83 P CA -0.256 62.384 63.100 -0.766 0.000 0.786 83 P CB 0.448 31.892 31.700 -0.427 0.000 0.927 84 T N 0.213 114.643 114.554 -0.207 0.000 3.316 84 T HA 0.446 4.800 4.350 0.007 0.000 0.341 84 T C 0.191 174.876 174.700 -0.025 0.000 1.397 84 T CA -0.665 61.377 62.100 -0.097 0.000 1.085 84 T CB -1.095 67.749 68.868 -0.040 0.000 1.160 84 T HN 0.136 nan 8.240 nan 0.000 0.694 85 L N 3.494 124.694 121.223 -0.039 0.000 2.278 85 L HA 0.343 4.687 4.340 0.007 0.000 0.287 85 L C 1.870 178.808 176.870 0.113 0.000 1.072 85 L CA -0.852 54.005 54.840 0.029 0.000 0.819 85 L CB 0.313 42.353 42.059 -0.031 0.000 1.176 85 L HN 0.593 nan 8.230 nan 0.000 0.435 86 H N 2.848 121.941 119.070 0.038 0.000 2.265 86 H HA -0.185 4.375 4.556 0.006 0.000 0.295 86 H C 1.647 177.011 175.328 0.059 0.000 1.084 86 H CA 2.263 58.334 56.048 0.039 0.000 1.261 86 H CB 0.201 29.980 29.762 0.029 0.000 1.360 86 H HN 0.694 nan 8.280 nan 0.000 0.487 87 T N -2.409 112.054 114.554 -0.152 0.000 3.223 87 T HA 0.116 4.471 4.350 0.007 0.000 0.259 87 T C 0.176 174.863 174.700 -0.022 0.000 1.015 87 T CA -0.581 61.398 62.100 -0.203 0.000 0.908 87 T CB -1.184 67.569 68.868 -0.191 0.000 1.054 87 T HN 0.214 nan 8.240 nan 0.000 0.567 88 F N 3.227 123.125 119.950 -0.088 0.000 2.384 88 F HA 0.542 5.073 4.527 0.007 0.000 0.338 88 F C 0.005 175.768 175.800 -0.062 0.000 1.103 88 F CA -0.491 57.472 58.000 -0.061 0.000 1.157 88 F CB 0.923 39.895 39.000 -0.048 0.000 1.167 88 F HN 0.419 nan 8.300 nan 0.000 0.529 89 Q N 4.564 123.914 119.800 -0.749 0.000 2.633 89 Q HA 0.639 4.983 4.340 0.007 0.000 0.289 89 Q C -1.978 173.625 176.000 -0.662 0.000 0.940 89 Q CA -1.222 54.263 55.803 -0.531 0.000 0.785 89 Q CB 2.074 30.666 28.738 -0.244 0.000 1.467 89 Q HN 0.669 nan 8.270 nan 0.000 0.401 90 V N -3.195 116.495 119.914 -0.372 0.000 3.074 90 V HA 0.737 4.861 4.120 0.007 0.000 0.314 90 V C -2.710 173.279 176.094 -0.174 0.000 1.117 90 V CA -2.368 59.772 62.300 -0.268 0.000 1.014 90 V CB 0.999 32.710 31.823 -0.185 0.000 1.057 90 V HN 0.747 nan 8.190 nan 0.000 0.438 91 P HA 0.271 nan 4.420 nan 0.000 0.267 91 P C -0.797 176.407 177.300 -0.160 0.000 1.205 91 P CA 0.113 63.138 63.100 -0.125 0.000 0.765 91 P CB 0.243 31.873 31.700 -0.115 0.000 0.828 92 Q N 2.084 121.773 119.800 -0.185 0.000 2.259 92 Q HA 0.225 4.569 4.340 0.007 0.000 0.246 92 Q C 0.018 175.691 176.000 -0.544 0.000 0.920 92 Q CA -0.360 55.237 55.803 -0.344 0.000 0.895 92 Q CB 1.009 29.515 28.738 -0.385 0.000 1.220 92 Q HN 0.377 nan 8.270 nan 0.000 0.439 93 N N 0.865 119.241 118.700 -0.539 0.000 2.518 93 N HA 0.240 4.984 4.740 0.007 0.000 0.283 93 N C -1.687 173.382 175.510 -0.736 0.000 1.119 93 N CA 0.042 52.798 53.050 -0.490 0.000 0.983 93 N CB 0.529 38.853 38.487 -0.271 0.000 1.139 93 N HN 0.303 nan 8.380 nan 0.000 0.465 94 Y N -0.121 120.022 120.300 -0.260 0.000 2.462 94 Y HA 0.414 4.968 4.550 0.007 0.000 0.346 94 Y C 0.560 176.405 175.900 -0.093 0.000 0.976 94 Y CA -0.850 57.145 58.100 -0.175 0.000 1.044 94 Y CB 2.128 40.445 38.460 -0.237 0.000 1.230 94 Y HN 0.504 nan 8.280 nan 0.000 0.455 95 T N 0.556 115.171 114.554 0.101 0.000 2.930 95 T HA 0.454 4.808 4.350 0.007 0.000 0.290 95 T C -0.786 173.898 174.700 -0.028 0.000 1.052 95 T CA -1.163 60.962 62.100 0.042 0.000 1.017 95 T CB 1.352 70.217 68.868 -0.005 0.000 1.137 95 T HN 0.694 nan 8.240 nan 0.000 0.511 96 K N 1.764 122.059 120.400 -0.174 0.000 2.380 96 K HA 0.537 4.861 4.320 0.007 0.000 0.267 96 K C 0.184 176.563 176.600 -0.368 0.000 0.990 96 K CA -0.473 55.453 56.287 -0.602 0.000 0.946 96 K CB 0.277 32.419 32.500 -0.598 0.000 0.937 96 K HN 0.742 nan 8.250 nan 0.000 0.491 97 A N 2.205 124.776 122.820 -0.415 0.000 2.425 97 A HA 0.044 4.368 4.320 0.007 0.000 0.249 97 A C 0.445 178.023 177.584 -0.010 0.000 1.084 97 A CA -0.398 51.615 52.037 -0.041 0.000 0.781 97 A CB 0.100 19.206 19.000 0.176 0.000 1.019 97 A HN 1.046 nan 8.150 nan 0.000 0.490 98 N N 0.197 118.908 118.700 0.019 0.000 2.254 98 N HA 0.012 4.756 4.740 0.007 0.000 0.190 98 N C 0.404 175.944 175.510 0.050 0.000 1.107 98 N CA 0.333 53.400 53.050 0.027 0.000 0.869 98 N CB 0.117 38.612 38.487 0.013 0.000 0.983 98 N HN 0.860 nan 8.380 nan 0.000 0.487 99 c N -0.668 117.972 118.600 0.068 0.000 2.325 99 c HA 0.665 5.239 4.570 0.007 0.000 0.370 99 c C 0.585 174.741 174.090 0.110 0.000 1.217 99 c CA -0.694 55.681 56.329 0.076 0.000 2.254 99 c CB 0.842 43.392 42.510 0.067 0.000 2.282 99 c HN 0.096 nan 8.230 nan 0.000 0.564 100 T N 0.561 115.182 114.554 0.113 0.000 2.807 100 T HA 0.646 5.000 4.350 0.007 0.000 0.279 100 T C -1.420 173.399 174.700 0.197 0.000 0.993 100 T CA -0.121 62.052 62.100 0.122 0.000 0.970 100 T CB 0.625 69.535 68.868 0.071 0.000 0.950 100 T HN 1.003 nan 8.240 nan 0.000 0.441 101 Y N 2.712 123.030 120.300 0.030 0.000 2.641 101 Y HA 0.579 5.133 4.550 0.007 0.000 0.333 101 Y C -1.505 174.408 175.900 0.021 0.000 1.174 101 Y CA -1.333 56.783 58.100 0.026 0.000 1.057 101 Y CB 1.414 39.900 38.460 0.044 0.000 1.322 101 Y HN 0.958 nan 8.280 nan 0.000 0.457 102 c N 5.580 123.700 118.600 -0.800 0.000 2.752 102 c HA 0.469 5.044 4.570 0.007 0.000 0.360 102 c C -1.586 171.978 174.090 -0.876 0.000 1.081 102 c CA -0.807 55.173 56.329 -0.581 0.000 1.272 102 c CB 0.729 43.043 42.510 -0.326 0.000 1.754 102 c HN 0.855 nan 8.230 nan 0.000 0.483 103 N N 2.904 121.295 118.700 -0.515 0.000 2.415 103 N HA 0.118 4.863 4.740 0.007 0.000 0.250 103 N C 1.270 176.709 175.510 -0.119 0.000 1.127 103 N CA 0.687 53.499 53.050 -0.396 0.000 0.945 103 N CB 1.513 39.648 38.487 -0.586 0.000 1.196 103 N HN 0.908 nan 8.380 nan 0.000 0.499 104 T N 1.076 115.563 114.554 -0.112 0.000 3.118 104 T HA 0.082 4.436 4.350 0.007 0.000 0.260 104 T C 1.356 175.938 174.700 -0.196 0.000 1.139 104 T CA 0.517 62.624 62.100 0.011 0.000 1.085 104 T CB 0.142 69.024 68.868 0.023 0.000 0.934 104 T HN 0.335 nan 8.240 nan 0.000 0.518 105 R N 0.919 121.305 120.500 -0.190 0.000 2.140 105 R HA 0.190 4.534 4.340 0.007 0.000 0.213 105 R C 1.695 177.839 176.300 -0.260 0.000 1.059 105 R CA 0.706 56.681 56.100 -0.208 0.000 1.000 105 R CB 0.035 30.273 30.300 -0.104 0.000 0.910 105 R HN 0.517 nan 8.270 nan 0.000 0.455 106 E N 0.535 120.612 120.200 -0.204 0.000 2.473 106 E HA 0.026 4.380 4.350 0.007 0.000 0.204 106 E C 0.099 176.686 176.600 -0.022 0.000 0.994 106 E CA -0.206 56.157 56.400 -0.062 0.000 0.945 106 E CB 0.046 29.812 29.700 0.110 0.000 0.990 106 E HN 0.276 nan 8.360 nan 0.000 0.493 107 Y N 0.756 120.989 120.300 -0.112 0.000 2.578 107 Y HA 0.072 4.626 4.550 0.007 0.000 0.339 107 Y C 1.473 177.215 175.900 -0.263 0.000 1.231 107 Y CA -0.046 57.814 58.100 -0.399 0.000 1.461 107 Y CB 0.085 38.123 38.460 -0.703 0.000 1.323 107 Y HN -0.345 nan 8.280 nan 0.000 0.590 108 T N 3.557 118.043 114.554 -0.113 0.000 2.812 108 T HA 0.040 4.394 4.350 0.007 0.000 0.264 108 T C -0.385 174.389 174.700 0.123 0.000 1.042 108 T CA 1.666 63.673 62.100 -0.154 0.000 1.140 108 T CB -0.520 68.020 68.868 -0.546 0.000 0.870 108 T HN 0.690 nan 8.240 nan 0.000 0.445 109 F N -1.138 118.860 119.950 0.080 0.000 2.719 109 F HA 0.714 5.245 4.527 0.007 0.000 0.309 109 F C -1.041 174.730 175.800 -0.048 0.000 1.138 109 F CA -1.512 56.568 58.000 0.134 0.000 0.943 109 F CB 1.335 40.301 39.000 -0.056 0.000 1.304 109 F HN -0.242 nan 8.300 nan 0.000 0.445 110 S N 1.571 117.202 115.700 -0.115 0.000 2.503 110 S HA 0.804 5.279 4.470 0.007 0.000 0.301 110 S C -2.163 172.561 174.600 0.208 0.000 1.087 110 S CA -0.405 57.593 58.200 -0.337 0.000 1.042 110 S CB 1.267 64.022 63.200 -0.742 0.000 1.043 110 S HN 0.939 nan 8.310 nan 0.000 0.489 111 Y N 2.758 123.104 120.300 0.078 0.000 2.357 111 Y HA 0.298 4.853 4.550 0.007 0.000 0.319 111 Y C -0.480 175.504 175.900 0.140 0.000 1.225 111 Y CA -0.795 57.405 58.100 0.167 0.000 1.095 111 Y CB 0.816 39.453 38.460 0.294 0.000 1.302 111 Y HN 0.887 nan 8.280 nan 0.000 0.429 112 K N 4.281 124.454 120.400 -0.379 0.000 3.096 112 K HA -0.185 4.139 4.320 0.007 0.000 0.266 112 K C 0.739 177.260 176.600 -0.133 0.000 1.043 112 K CA 1.090 57.187 56.287 -0.317 0.000 0.758 112 K CB -1.639 30.651 32.500 -0.351 0.000 1.260 112 K HN 1.653 nan 8.250 nan 0.000 0.481 113 G N -0.986 107.741 108.800 -0.122 0.000 2.179 113 G HA2 -0.362 3.602 3.960 0.007 0.000 0.257 113 G HA3 -0.362 3.602 3.960 0.007 0.000 0.257 113 G C 0.110 174.920 174.900 -0.150 0.000 1.010 113 G CA 0.392 45.423 45.100 -0.115 0.000 0.736 113 G HN 0.469 nan 8.290 nan 0.000 0.513 114 C N -0.455 118.729 119.300 -0.194 0.000 2.626 114 C HA 0.678 5.142 4.460 0.007 0.000 0.310 114 C C 0.621 175.255 174.990 -0.594 0.000 1.191 114 C CA -0.734 58.047 59.018 -0.396 0.000 1.517 114 C CB 1.477 28.929 27.740 -0.480 0.000 2.102 114 C HN 0.591 nan 8.230 nan 0.000 0.479 115 c N 2.788 120.929 118.600 -0.764 0.000 2.295 115 c HA 0.703 5.277 4.570 0.007 0.000 0.331 115 c C -0.518 172.880 174.090 -1.153 0.000 1.280 115 c CA -0.423 55.363 56.329 -0.904 0.000 1.746 115 c CB -0.923 41.161 42.510 -0.710 0.000 2.328 115 c HN 0.724 nan 8.230 nan 0.000 0.521 116 F N 2.199 121.547 119.950 -1.004 0.000 2.480 116 F HA 0.583 5.114 4.527 0.007 0.000 0.329 116 F C -0.233 175.115 175.800 -0.752 0.000 1.091 116 F CA -0.577 56.932 58.000 -0.818 0.000 0.972 116 F CB 0.889 39.237 39.000 -1.086 0.000 1.150 116 F HN 0.488 nan 8.300 nan 0.000 0.467 117 Y N 2.429 122.802 120.300 0.121 0.000 2.361 117 Y HA 0.505 5.059 4.550 0.007 0.000 0.337 117 Y C -0.962 175.199 175.900 0.435 0.000 0.965 117 Y CA -1.467 56.748 58.100 0.191 0.000 1.091 117 Y CB 0.934 39.522 38.460 0.213 0.000 1.182 117 Y HN 0.268 nan 8.280 nan 0.000 0.450 118 F N 1.755 121.871 119.950 0.277 0.000 2.424 118 F HA 0.276 4.807 4.527 0.008 0.000 0.356 118 F C 0.920 176.836 175.800 0.194 0.000 1.110 118 F CA -1.913 56.219 58.000 0.220 0.000 1.161 118 F CB 0.425 39.531 39.000 0.178 0.000 1.115 118 F HN 0.420 nan 8.300 nan 0.000 0.507 119 T N 0.001 114.756 114.554 0.335 0.000 2.940 119 T HA 0.099 4.453 4.350 0.007 0.000 0.309 119 T C 1.116 175.926 174.700 0.183 0.000 1.056 119 T CA -0.473 61.758 62.100 0.217 0.000 1.137 119 T CB 1.036 70.010 68.868 0.176 0.000 0.976 119 T HN 0.556 nan 8.240 nan 0.000 0.547 120 K N 1.479 121.959 120.400 0.132 0.000 2.076 120 K HA 0.054 4.378 4.320 0.007 0.000 0.204 120 K C 0.744 177.373 176.600 0.047 0.000 1.051 120 K CA 0.933 57.275 56.287 0.092 0.000 0.949 120 K CB 0.040 32.583 32.500 0.071 0.000 0.726 120 K HN 0.742 nan 8.250 nan 0.000 0.443 121 K N 1.411 121.827 120.400 0.026 0.000 2.144 121 K HA 0.225 4.549 4.320 0.007 0.000 0.270 121 K C -0.702 175.809 176.600 -0.148 0.000 1.005 121 K CA -0.484 55.750 56.287 -0.088 0.000 0.932 121 K CB 1.183 33.590 32.500 -0.155 0.000 1.021 121 K HN -0.195 nan 8.250 nan 0.000 0.462 122 K N 2.145 122.417 120.400 -0.213 0.000 2.144 122 K HA 0.283 4.608 4.320 0.007 0.000 0.270 122 K C -0.262 176.107 176.600 -0.386 0.000 1.005 122 K CA -0.637 55.559 56.287 -0.152 0.000 0.932 122 K CB 0.726 33.185 32.500 -0.068 0.000 1.021 122 K HN 0.535 nan 8.250 nan 0.000 0.462 123 H N -0.490 118.625 119.070 0.075 0.000 2.941 123 H HA 0.193 4.753 4.556 0.007 0.000 0.344 123 H C -0.191 175.253 175.328 0.194 0.000 1.235 123 H CA -0.811 55.276 56.048 0.065 0.000 1.149 123 H CB 1.823 31.561 29.762 -0.040 0.000 1.885 123 H HN 0.764 nan 8.280 nan 0.000 0.558 124 T N -2.609 112.087 114.554 0.237 0.000 2.828 124 T HA -0.033 4.321 4.350 0.007 0.000 0.290 124 T C 1.174 175.793 174.700 -0.134 0.000 1.019 124 T CA -0.619 61.579 62.100 0.164 0.000 1.031 124 T CB 1.048 69.979 68.868 0.105 0.000 1.001 124 T HN 0.749 nan 8.240 nan 0.000 0.531 125 W N 1.860 122.691 121.300 -0.782 0.000 2.355 125 W HA -0.139 4.525 4.660 0.007 0.000 0.309 125 W C 2.268 178.516 176.519 -0.452 0.000 1.206 125 W CA 1.632 58.278 57.345 -1.165 0.000 1.284 125 W CB -0.498 28.039 29.460 -1.539 0.000 1.145 125 W HN 0.846 nan 8.180 nan 0.000 0.502 126 N N -0.162 118.548 118.700 0.017 0.000 2.270 126 N HA -0.069 4.675 4.740 0.007 0.000 0.181 126 N C 2.034 177.455 175.510 -0.149 0.000 1.016 126 N CA 1.976 55.043 53.050 0.029 0.000 0.870 126 N CB -0.955 37.739 38.487 0.345 0.000 0.979 126 N HN 0.180 nan 8.380 nan 0.000 0.431 127 G N -0.182 108.518 108.800 -0.167 0.000 2.485 127 G HA2 -0.288 3.676 3.960 0.007 0.000 0.221 127 G HA3 -0.288 3.676 3.960 0.007 0.000 0.221 127 G C 1.646 176.236 174.900 -0.516 0.000 1.115 127 G CA 1.116 46.087 45.100 -0.215 0.000 0.751 127 G HN 0.468 nan 8.290 nan 0.000 0.567 128 c N -0.127 117.977 118.600 -0.826 0.000 2.419 128 c HA 0.058 4.632 4.570 0.007 0.000 0.281 128 c C 2.466 175.792 174.090 -1.273 0.000 1.336 128 c CA 0.226 55.766 56.329 -1.316 0.000 1.770 128 c CB -1.310 39.845 42.510 -2.258 0.000 1.929 128 c HN 0.472 nan 8.230 nan 0.000 0.509 129 F N 0.935 120.293 119.950 -0.987 0.000 2.046 129 F HA -0.280 4.251 4.527 0.007 0.000 0.297 129 F C 2.740 178.093 175.800 -0.745 0.000 1.123 129 F CA 2.286 59.727 58.000 -0.930 0.000 1.199 129 F CB -0.609 37.495 39.000 -1.493 0.000 0.972 129 F HN 0.233 nan 8.300 nan 0.000 0.474 130 Q N 0.294 119.873 119.800 -0.368 0.000 2.046 130 Q HA -0.136 4.208 4.340 0.007 0.000 0.200 130 Q C 2.258 178.129 176.000 -0.215 0.000 0.975 130 Q CA 1.449 57.173 55.803 -0.131 0.000 0.836 130 Q CB -0.295 28.430 28.738 -0.021 0.000 0.896 130 Q HN 0.349 nan 8.270 nan 0.000 0.428 131 A N 0.223 122.802 122.820 -0.402 0.000 1.865 131 A HA -0.243 4.081 4.320 0.007 0.000 0.217 131 A C 2.389 179.759 177.584 -0.357 0.000 1.191 131 A CA 1.632 53.375 52.037 -0.491 0.000 0.623 131 A CB -1.265 17.090 19.000 -1.076 0.000 0.826 131 A HN 0.668 nan 8.150 nan 0.000 0.444 132 c N -1.034 117.349 118.600 -0.362 0.000 2.413 132 c HA 0.028 4.602 4.570 0.007 0.000 0.276 132 c C 3.326 177.345 174.090 -0.118 0.000 1.248 132 c CA 0.755 56.959 56.329 -0.208 0.000 1.742 132 c CB -1.477 40.957 42.510 -0.126 0.000 2.017 132 c HN 0.709 nan 8.230 nan 0.000 0.481 133 A N 0.443 123.221 122.820 -0.069 0.000 1.940 133 A HA -0.224 4.100 4.320 0.007 0.000 0.219 133 A C 1.925 179.486 177.584 -0.038 0.000 1.176 133 A CA 1.768 53.814 52.037 0.015 0.000 0.631 133 A CB -0.506 18.546 19.000 0.087 0.000 0.814 133 A HN 0.766 nan 8.150 nan 0.000 0.446 134 E N -1.138 119.005 120.200 -0.095 0.000 2.479 134 E HA 0.086 4.440 4.350 0.007 0.000 0.193 134 E C 1.556 178.031 176.600 -0.209 0.000 1.049 134 E CA -0.035 56.296 56.400 -0.115 0.000 0.870 134 E CB 0.050 29.692 29.700 -0.097 0.000 0.944 134 E HN 0.515 nan 8.360 nan 0.000 0.492 135 L N -0.200 120.845 121.223 -0.296 0.000 2.044 135 L HA -0.020 4.325 4.340 0.007 0.000 0.205 135 L C -0.043 176.289 176.870 -0.897 0.000 1.075 135 L CA 1.666 56.170 54.840 -0.560 0.000 0.747 135 L CB 0.206 41.935 42.059 -0.551 0.000 0.903 135 L HN -0.050 nan 8.230 nan 0.000 0.435 136 Y N -2.288 117.906 120.300 -0.177 0.000 2.625 136 Y HA 0.456 5.010 4.550 0.007 0.000 0.338 136 Y C -2.275 173.536 175.900 -0.147 0.000 1.123 136 Y CA -2.588 55.424 58.100 -0.146 0.000 1.046 136 Y CB 0.635 39.057 38.460 -0.064 0.000 1.299 136 Y HN -0.185 nan 8.280 nan 0.000 0.464 137 P HA 0.058 nan 4.420 nan 0.000 0.269 137 P C -0.398 176.922 177.300 0.034 0.000 1.215 137 P CA 0.173 63.194 63.100 -0.131 0.000 0.780 137 P CB 0.394 31.870 31.700 -0.372 0.000 0.898 138 c N -0.300 118.349 118.600 0.082 0.000 4.397 138 c HA -0.105 4.469 4.570 0.007 0.000 0.291 138 c C 0.571 174.818 174.090 0.261 0.000 1.408 138 c CA 0.965 57.399 56.329 0.175 0.000 1.971 138 c CB -3.209 39.422 42.510 0.202 0.000 1.258 138 c HN 0.658 nan 8.230 nan 0.000 0.795 139 T N -0.120 114.567 114.554 0.222 0.000 2.885 139 T HA 0.747 5.101 4.350 0.007 0.000 0.285 139 T C -0.584 174.272 174.700 0.260 0.000 1.019 139 T CA -0.176 62.031 62.100 0.178 0.000 1.010 139 T CB 1.984 70.869 68.868 0.027 0.000 1.022 139 T HN 0.566 nan 8.240 nan 0.000 0.466 140 Y N 0.024 120.399 120.300 0.125 0.000 2.705 140 Y HA 0.778 5.332 4.550 0.007 0.000 0.332 140 Y C -1.501 174.540 175.900 0.235 0.000 1.221 140 Y CA -1.986 56.211 58.100 0.161 0.000 1.059 140 Y CB 0.764 39.345 38.460 0.202 0.000 1.298 140 Y HN 0.448 nan 8.280 nan 0.000 0.459 141 F N 3.123 123.155 119.950 0.135 0.000 2.438 141 F HA 0.372 4.903 4.527 0.007 0.000 0.356 141 F C -1.019 174.857 175.800 0.126 0.000 1.099 141 F CA -1.597 56.359 58.000 -0.073 0.000 1.185 141 F CB 0.178 38.874 39.000 -0.506 0.000 1.115 141 F HN 0.550 nan 8.300 nan 0.000 0.526 142 Y N 4.585 124.913 120.300 0.047 0.000 2.341 142 Y HA 0.611 5.165 4.550 0.007 0.000 0.337 142 Y C -0.008 175.852 175.900 -0.066 0.000 1.014 142 Y CA -1.030 57.083 58.100 0.020 0.000 1.111 142 Y CB 1.512 40.024 38.460 0.087 0.000 1.194 142 Y HN 0.721 nan 8.280 nan 0.000 0.462 143 G N 7.550 115.823 108.800 -0.878 0.000 2.329 143 G HA2 0.424 4.388 3.960 0.007 0.000 0.309 143 G HA3 0.424 4.388 3.960 0.007 0.000 0.309 143 G C -3.024 171.355 174.900 -0.868 0.000 1.110 143 G CA -1.737 42.882 45.100 -0.802 0.000 0.923 143 G HN 0.494 nan 8.290 nan 0.000 0.430 144 P HA 0.153 nan 4.420 nan 0.000 0.276 144 P C 0.647 178.107 177.300 0.267 0.000 1.243 144 P CA -0.035 63.116 63.100 0.085 0.000 0.768 144 P CB 1.014 32.824 31.700 0.183 0.000 0.856 145 T N 1.348 116.097 114.554 0.323 0.000 2.847 145 T HA 0.304 4.658 4.350 0.007 0.000 0.279 145 T C -1.801 172.992 174.700 0.155 0.000 0.984 145 T CA -1.942 60.292 62.100 0.224 0.000 0.988 145 T CB 0.058 69.028 68.868 0.169 0.000 1.040 145 T HN 0.067 nan 8.240 nan 0.000 0.528 146 P HA -0.079 nan 4.420 nan 0.000 0.216 146 P C 1.153 178.495 177.300 0.071 0.000 1.150 146 P CA 0.992 64.126 63.100 0.057 0.000 0.837 146 P CB -0.006 31.707 31.700 0.021 0.000 0.786 147 D N -1.008 119.453 120.400 0.102 0.000 2.117 147 D HA -0.131 4.513 4.640 0.007 0.000 0.198 147 D C 1.705 178.099 176.300 0.156 0.000 0.982 147 D CA 1.152 55.233 54.000 0.135 0.000 0.828 147 D CB -0.364 40.537 40.800 0.168 0.000 0.967 147 D HN -0.040 nan 8.370 nan 0.000 0.464 148 I N 0.395 121.082 120.570 0.194 0.000 2.494 148 I HA -0.055 4.120 4.170 0.007 0.000 0.250 148 I C 2.615 178.767 176.117 0.058 0.000 1.112 148 I CA 0.248 61.646 61.300 0.164 0.000 1.438 148 I CB -1.104 37.081 38.000 0.309 0.000 1.111 148 I HN 0.142 nan 8.210 nan 0.000 0.431 149 L N 2.049 123.333 121.223 0.101 0.000 2.010 149 L HA -0.223 4.121 4.340 0.007 0.000 0.219 149 L C -0.426 176.426 176.870 -0.030 0.000 1.077 149 L CA 2.510 57.383 54.840 0.056 0.000 0.773 149 L CB -1.454 40.640 42.059 0.059 0.000 0.892 149 L HN 0.118 nan 8.230 nan 0.000 0.436 150 P HA -0.147 nan 4.420 nan 0.000 0.216 150 P C 1.847 179.025 177.300 -0.202 0.000 1.150 150 P CA 1.330 64.363 63.100 -0.112 0.000 0.837 150 P CB 0.019 31.660 31.700 -0.098 0.000 0.786 151 V N -0.790 118.945 119.914 -0.298 0.000 2.453 151 V HA -0.162 3.962 4.120 0.007 0.000 0.247 151 V C 2.457 178.172 176.094 -0.632 0.000 1.048 151 V CA 1.470 63.434 62.300 -0.560 0.000 1.049 151 V CB -1.118 30.212 31.823 -0.822 0.000 0.672 151 V HN -0.036 nan 8.190 nan 0.000 0.457 152 V N 1.177 120.910 119.914 -0.302 0.000 2.261 152 V HA -0.270 3.854 4.120 0.007 0.000 0.246 152 V C 2.797 178.913 176.094 0.036 0.000 1.047 152 V CA 2.723 65.054 62.300 0.052 0.000 1.015 152 V CB -1.174 30.766 31.823 0.194 0.000 0.642 152 V HN 0.814 nan 8.190 nan 0.000 0.446 153 T N 0.480 114.995 114.554 -0.065 0.000 2.985 153 T HA -0.166 4.189 4.350 0.007 0.000 0.266 153 T C 1.758 176.385 174.700 -0.122 0.000 1.076 153 T CA 1.087 63.134 62.100 -0.088 0.000 1.135 153 T CB -0.428 68.377 68.868 -0.104 0.000 0.890 153 T HN 0.646 nan 8.240 nan 0.000 0.480 154 R N 1.586 121.998 120.500 -0.147 0.000 2.316 154 R HA 0.194 4.538 4.340 0.007 0.000 0.202 154 R C 1.620 177.854 176.300 -0.110 0.000 1.029 154 R CA 0.742 56.750 56.100 -0.154 0.000 1.018 154 R CB -0.670 29.525 30.300 -0.174 0.000 0.888 154 R HN 0.287 nan 8.270 nan 0.000 0.471 155 N N 0.481 119.157 118.700 -0.040 0.000 2.461 155 N HA 0.071 4.816 4.740 0.007 0.000 0.188 155 N C -0.504 175.085 175.510 0.131 0.000 1.134 155 N CA 0.437 53.529 53.050 0.071 0.000 0.878 155 N CB 0.286 38.892 38.487 0.199 0.000 0.972 155 N HN 0.213 nan 8.380 nan 0.000 0.456 156 L N 1.161 122.400 121.223 0.026 0.000 2.334 156 L HA 0.260 4.604 4.340 0.007 0.000 0.276 156 L C 0.443 177.261 176.870 -0.088 0.000 1.014 156 L CA -1.062 53.766 54.840 -0.020 0.000 0.815 156 L CB 1.437 43.451 42.059 -0.075 0.000 1.268 156 L HN 0.019 nan 8.230 nan 0.000 0.428 157 N N 1.690 120.354 118.700 -0.060 0.000 2.364 157 N HA 0.257 5.002 4.740 0.007 0.000 0.264 157 N C 0.718 176.173 175.510 -0.092 0.000 1.263 157 N CA 0.048 53.058 53.050 -0.067 0.000 0.959 157 N CB 0.582 39.056 38.487 -0.021 0.000 1.204 157 N HN 0.618 nan 8.380 nan 0.000 0.550 158 A N -0.792 122.009 122.820 -0.032 0.000 2.121 158 A HA 0.010 4.335 4.320 0.007 0.000 0.218 158 A C 1.578 179.218 177.584 0.093 0.000 1.154 158 A CA 1.366 53.439 52.037 0.060 0.000 0.679 158 A CB -1.030 18.095 19.000 0.208 0.000 0.795 158 A HN 0.730 nan 8.150 nan 0.000 0.458 159 I N -4.034 116.553 120.570 0.027 0.000 4.227 159 I HA 0.320 4.494 4.170 0.007 0.000 0.334 159 I C 0.237 176.325 176.117 -0.048 0.000 1.341 159 I CA -0.526 60.778 61.300 0.007 0.000 1.123 159 I CB -0.078 37.929 38.000 0.011 0.000 1.097 159 I HN 0.005 nan 8.210 nan 0.000 0.399 160 E N 2.153 122.317 120.200 -0.059 0.000 2.373 160 E HA 0.534 4.888 4.350 0.007 0.000 0.263 160 E C -0.191 176.327 176.600 -0.137 0.000 1.073 160 E CA -0.028 56.318 56.400 -0.091 0.000 0.894 160 E CB 0.839 30.501 29.700 -0.062 0.000 1.008 160 E HN 0.522 nan 8.360 nan 0.000 0.420 161 S N 1.615 117.194 115.700 -0.202 0.000 2.579 161 S HA 0.621 5.095 4.470 0.007 0.000 0.272 161 S C -1.042 173.387 174.600 -0.284 0.000 1.141 161 S CA -0.988 57.062 58.200 -0.250 0.000 0.843 161 S CB 0.946 63.882 63.200 -0.441 0.000 1.122 161 S HN 0.323 nan 8.310 nan 0.000 0.468 162 L N 0.982 122.079 121.223 -0.210 0.000 2.386 162 L HA 0.546 4.890 4.340 0.007 0.000 0.271 162 L C -1.046 175.841 176.870 0.028 0.000 0.993 162 L CA -0.612 54.132 54.840 -0.160 0.000 0.819 162 L CB 1.621 43.550 42.059 -0.216 0.000 1.294 162 L HN 0.799 nan 8.230 nan 0.000 0.414 163 W N 3.213 124.598 121.300 0.142 0.000 2.216 163 W HA 0.430 5.094 4.660 0.005 0.000 0.326 163 W C 0.015 176.752 176.519 0.362 0.000 1.319 163 W CA -0.647 56.887 57.345 0.314 0.000 1.213 163 W CB 1.156 30.786 29.460 0.282 0.000 1.171 163 W HN 0.219 nan 8.180 nan 0.000 0.557 164 V N 1.018 121.300 119.914 0.613 0.000 2.823 164 V HA 0.761 4.885 4.120 0.007 0.000 0.312 164 V C 0.192 175.951 176.094 -0.557 0.000 1.072 164 V CA -1.168 61.186 62.300 0.089 0.000 0.937 164 V CB 1.421 33.254 31.823 0.016 0.000 1.013 164 V HN 0.710 nan 8.190 nan 0.000 0.430 165 G N 2.240 110.182 108.800 -1.430 0.000 3.213 165 G HA2 0.477 4.441 3.960 0.007 0.000 0.263 165 G HA3 0.477 4.441 3.960 0.007 0.000 0.263 165 G C -0.333 174.312 174.900 -0.425 0.000 0.829 165 G CA -0.100 44.036 45.100 -1.607 0.000 1.983 165 G HN 0.804 nan 8.290 nan 0.000 0.616 166 V N 2.397 122.220 119.914 -0.152 0.000 2.409 166 V HA 0.611 4.735 4.120 0.007 0.000 0.291 166 V C -0.589 175.758 176.094 0.422 0.000 1.020 166 V CA -0.799 61.394 62.300 -0.179 0.000 0.848 166 V CB 0.481 31.976 31.823 -0.546 0.000 0.990 166 V HN 0.590 nan 8.190 nan 0.000 0.430 167 Y N 2.244 122.822 120.300 0.463 0.000 2.562 167 Y HA 0.769 5.323 4.550 0.007 0.000 0.345 167 Y C -0.519 175.530 175.900 0.247 0.000 1.045 167 Y CA -1.547 56.896 58.100 0.572 0.000 1.028 167 Y CB 1.457 40.303 38.460 0.643 0.000 1.297 167 Y HN 0.380 nan 8.280 nan 0.000 0.463 168 R N 1.667 122.135 120.500 -0.053 0.000 2.254 168 R HA 0.421 4.765 4.340 0.007 0.000 0.318 168 R C 0.310 176.618 176.300 0.013 0.000 1.031 168 R CA -0.469 55.418 56.100 -0.355 0.000 0.905 168 R CB 1.994 31.819 30.300 -0.792 0.000 1.050 168 R HN 0.859 nan 8.270 nan 0.000 0.456 169 V N 2.855 122.802 119.914 0.055 0.000 2.346 169 V HA 0.011 4.135 4.120 0.007 0.000 0.244 169 V C 1.035 177.149 176.094 0.034 0.000 1.037 169 V CA 2.356 64.743 62.300 0.145 0.000 1.029 169 V CB 0.383 32.299 31.823 0.156 0.000 0.663 169 V HN 0.994 nan 8.190 nan 0.000 0.454 170 G N -0.970 107.816 108.800 -0.023 0.000 2.890 170 G HA2 0.154 4.119 3.960 0.007 0.000 0.199 170 G HA3 0.154 4.119 3.960 0.007 0.000 0.199 170 G C 0.466 175.323 174.900 -0.071 0.000 1.729 170 G CA 0.495 45.572 45.100 -0.038 0.000 0.767 170 G HN 0.380 nan 8.290 nan 0.000 0.804 171 E N 0.745 120.908 120.200 -0.062 0.000 2.489 171 E HA 0.282 4.636 4.350 0.007 0.000 0.193 171 E C 1.406 177.949 176.600 -0.095 0.000 1.057 171 E CA 0.243 56.599 56.400 -0.074 0.000 0.866 171 E CB 0.061 29.733 29.700 -0.047 0.000 0.916 171 E HN 0.414 nan 8.360 nan 0.000 0.500 172 G N 1.533 110.275 108.800 -0.095 0.000 2.683 172 G HA2 0.007 3.971 3.960 0.007 0.000 0.260 172 G HA3 0.007 3.971 3.960 0.007 0.000 0.260 172 G C 0.107 174.911 174.900 -0.159 0.000 1.238 172 G CA -0.607 44.438 45.100 -0.091 0.000 0.934 172 G HN 0.260 nan 8.290 nan 0.000 0.534 173 N N -1.223 117.420 118.700 -0.094 0.000 2.379 173 N HA 0.074 4.818 4.740 0.007 0.000 0.260 173 N C -0.862 174.595 175.510 -0.088 0.000 1.254 173 N CA -0.468 52.534 53.050 -0.080 0.000 0.958 173 N CB 0.815 39.336 38.487 0.058 0.000 1.208 173 N HN 0.493 nan 8.380 nan 0.000 0.532 174 W N -0.043 121.288 121.300 0.051 0.000 2.251 174 W HA 0.217 4.881 4.660 0.006 0.000 0.327 174 W C 1.049 177.612 176.519 0.074 0.000 1.361 174 W CA 0.059 57.425 57.345 0.034 0.000 1.234 174 W CB 0.628 30.118 29.460 0.051 0.000 1.212 174 W HN 0.407 nan 8.180 nan 0.000 0.557 175 T N 1.237 115.839 114.554 0.079 0.000 2.716 175 T HA 0.705 5.059 4.350 0.007 0.000 0.286 175 T C -0.428 173.970 174.700 -0.504 0.000 1.052 175 T CA -0.455 61.650 62.100 0.008 0.000 1.024 175 T CB 1.187 70.021 68.868 -0.057 0.000 1.349 175 T HN 0.420 nan 8.240 nan 0.000 0.525 176 S N 0.047 115.589 115.700 -0.262 0.000 2.720 176 S HA 0.542 5.016 4.470 0.007 0.000 0.287 176 S C 0.372 175.074 174.600 0.169 0.000 1.168 176 S CA -0.685 57.407 58.200 -0.181 0.000 0.832 176 S CB 0.769 63.950 63.200 -0.032 0.000 1.166 176 S HN 0.426 nan 8.310 nan 0.000 0.493 177 L N 1.216 122.677 121.223 0.398 0.000 2.265 177 L HA 0.111 4.455 4.340 0.007 0.000 0.215 177 L C 1.343 178.346 176.870 0.222 0.000 1.117 177 L CA 1.663 56.722 54.840 0.365 0.000 0.782 177 L CB -0.745 41.541 42.059 0.378 0.000 0.914 177 L HN 0.700 nan 8.230 nan 0.000 0.441 178 D N -0.544 120.017 120.400 0.268 0.000 2.328 178 D HA 0.234 4.878 4.640 0.007 0.000 0.221 178 D C 1.298 177.706 176.300 0.180 0.000 1.072 178 D CA 0.866 55.005 54.000 0.231 0.000 0.850 178 D CB 0.256 41.250 40.800 0.324 0.000 0.922 178 D HN 0.282 nan 8.370 nan 0.000 0.516 179 G N 0.559 109.462 108.800 0.172 0.000 2.593 179 G HA2 0.158 4.122 3.960 0.007 0.000 0.237 179 G HA3 0.158 4.122 3.960 0.007 0.000 0.237 179 G C 0.419 175.409 174.900 0.150 0.000 1.312 179 G CA -0.294 44.886 45.100 0.133 0.000 0.896 179 G HN 0.931 nan 8.290 nan 0.000 0.574 180 G N -3.382 105.454 108.800 0.060 0.000 2.756 180 G HA2 0.465 4.429 3.960 0.007 0.000 0.678 180 G HA3 0.465 4.429 3.960 0.007 0.000 0.678 180 G C -0.299 174.583 174.900 -0.030 0.000 1.349 180 G CA 0.471 45.534 45.100 -0.061 0.000 0.847 180 G HN 2.167 nan 8.290 nan 0.000 0.548 181 T N 0.837 115.298 114.554 -0.156 0.000 2.841 181 T HA 0.642 4.996 4.350 0.007 0.000 0.285 181 T C -0.781 173.855 174.700 -0.106 0.000 0.991 181 T CA -0.176 61.920 62.100 -0.006 0.000 0.966 181 T CB 1.009 69.886 68.868 0.015 0.000 0.962 181 T HN 0.534 nan 8.240 nan 0.000 0.438 182 F N 1.822 121.820 119.950 0.080 0.000 2.492 182 F HA 0.539 5.071 4.527 0.008 0.000 0.327 182 F C 0.612 176.448 175.800 0.061 0.000 1.079 182 F CA -1.119 56.910 58.000 0.048 0.000 0.967 182 F CB 1.625 40.636 39.000 0.018 0.000 1.169 182 F HN 0.225 nan 8.300 nan 0.000 0.472 183 K N 2.093 122.594 120.400 0.169 0.000 2.227 183 K HA 0.649 4.974 4.320 0.007 0.000 0.280 183 K C -1.511 175.091 176.600 0.004 0.000 1.041 183 K CA -0.334 56.010 56.287 0.095 0.000 0.905 183 K CB 1.050 33.586 32.500 0.060 0.000 1.068 183 K HN 0.499 nan 8.250 nan 0.000 0.470 184 V N 4.970 124.813 119.914 -0.119 0.000 2.531 184 V HA 0.125 4.249 4.120 0.007 0.000 0.301 184 V C -1.087 174.908 176.094 -0.166 0.000 1.034 184 V CA -0.969 61.122 62.300 -0.348 0.000 0.865 184 V CB 1.332 32.482 31.823 -1.122 0.000 0.995 184 V HN 0.665 nan 8.190 nan 0.000 0.424 185 Y N 4.263 124.416 120.300 -0.245 0.000 2.624 185 Y HA 0.235 4.790 4.550 0.007 0.000 0.354 185 Y C 0.880 176.677 175.900 -0.172 0.000 1.051 185 Y CA -0.143 57.855 58.100 -0.169 0.000 1.377 185 Y CB 0.424 38.795 38.460 -0.147 0.000 1.168 185 Y HN 0.629 nan 8.280 nan 0.000 0.525 186 Q N 6.981 126.541 119.800 -0.400 0.000 2.844 186 Q HA 0.191 4.535 4.340 0.007 0.000 0.235 186 Q C 1.144 176.895 176.000 -0.415 0.000 1.336 186 Q CA -0.077 55.564 55.803 -0.269 0.000 1.026 186 Q CB 0.272 28.984 28.738 -0.043 0.000 1.513 186 Q HN 0.852 nan 8.270 nan 0.000 0.577 187 I N 0.180 120.454 120.570 -0.493 0.000 2.361 187 I HA -0.165 4.009 4.170 0.007 0.000 0.251 187 I C 0.267 175.883 176.117 -0.835 0.000 1.133 187 I CA 1.237 62.145 61.300 -0.654 0.000 1.413 187 I CB 0.061 37.724 38.000 -0.562 0.000 1.073 187 I HN 0.332 nan 8.210 nan 0.000 0.424 188 F N -0.614 119.308 119.950 -0.046 0.000 2.577 188 F HA 0.495 5.026 4.527 0.008 0.000 0.318 188 F C 0.920 176.740 175.800 0.034 0.000 1.065 188 F CA -0.953 57.052 58.000 0.008 0.000 0.929 188 F CB 1.426 40.456 39.000 0.050 0.000 1.237 188 F HN -0.321 nan 8.300 nan 0.000 0.468 189 G N 1.070 110.005 108.800 0.226 0.000 3.541 189 G HA2 0.354 4.318 3.960 0.007 0.000 0.253 189 G HA3 0.354 4.318 3.960 0.007 0.000 0.253 189 G C -0.081 174.936 174.900 0.194 0.000 1.017 189 G CA -0.097 45.109 45.100 0.177 0.000 1.832 189 G HN 0.592 nan 8.290 nan 0.000 0.649 190 S N -0.708 115.130 115.700 0.230 0.000 2.768 190 S HA 0.407 4.881 4.470 0.007 0.000 0.300 190 S C 1.091 175.812 174.600 0.202 0.000 1.122 190 S CA -0.551 57.754 58.200 0.175 0.000 0.995 190 S CB 1.111 64.349 63.200 0.064 0.000 1.195 190 S HN 0.535 nan 8.310 nan 0.000 0.547 191 H N -1.383 117.673 119.070 -0.023 0.000 2.705 191 H HA 0.263 4.823 4.556 0.006 0.000 0.269 191 H C 0.642 175.678 175.328 -0.486 0.000 0.998 191 H CA -0.086 55.891 56.048 -0.119 0.000 1.193 191 H CB -1.117 28.521 29.762 -0.206 0.000 1.485 191 H HN 0.727 nan 8.280 nan 0.000 0.521 192 c N 2.447 120.429 118.600 -1.029 0.000 2.341 192 c HA 0.799 5.373 4.570 0.007 0.000 0.338 192 c C 0.723 174.522 174.090 -0.484 0.000 1.257 192 c CA -0.445 54.955 56.329 -1.549 0.000 1.883 192 c CB 0.976 42.558 42.510 -1.548 0.000 2.334 192 c HN 0.563 nan 8.230 nan 0.000 0.524 193 T N 0.402 114.833 114.554 -0.205 0.000 2.908 193 T HA 0.828 5.182 4.350 0.007 0.000 0.290 193 T C -0.918 174.124 174.700 0.570 0.000 1.034 193 T CA -0.401 61.767 62.100 0.115 0.000 1.010 193 T CB 1.632 70.407 68.868 -0.154 0.000 1.068 193 T HN 1.366 nan 8.240 nan 0.000 0.481 194 Y N -0.232 120.221 120.300 0.256 0.000 2.677 194 Y HA 0.830 5.384 4.550 0.008 0.000 0.334 194 Y C -1.202 174.710 175.900 0.020 0.000 1.154 194 Y CA -1.688 56.506 58.100 0.157 0.000 1.070 194 Y CB 0.881 39.278 38.460 -0.104 0.000 1.294 194 Y HN 0.750 nan 8.280 nan 0.000 0.475 195 V N -0.291 119.723 119.914 0.166 0.000 2.914 195 V HA 0.956 5.080 4.120 0.007 0.000 0.314 195 V C -0.403 175.778 176.094 0.146 0.000 1.084 195 V CA -0.216 62.117 62.300 0.056 0.000 0.963 195 V CB 1.060 32.879 31.823 -0.006 0.000 1.025 195 V HN 1.368 nan 8.190 nan 0.000 0.432 196 S N 1.436 117.184 115.700 0.079 0.000 2.745 196 S HA 0.504 4.978 4.470 0.007 0.000 0.306 196 S C 0.782 175.326 174.600 -0.093 0.000 1.137 196 S CA -0.174 58.042 58.200 0.027 0.000 0.900 196 S CB 1.820 65.097 63.200 0.129 0.000 1.176 196 S HN 1.041 nan 8.310 nan 0.000 0.520 197 K N -0.179 120.086 120.400 -0.224 0.000 2.074 197 K HA -0.119 4.205 4.320 0.007 0.000 0.209 197 K C 1.209 177.513 176.600 -0.494 0.000 1.048 197 K CA 1.952 57.965 56.287 -0.457 0.000 0.926 197 K CB -0.437 31.614 32.500 -0.748 0.000 0.713 197 K HN 0.694 nan 8.250 nan 0.000 0.444 198 F N 0.955 120.894 119.950 -0.018 0.000 2.619 198 F HA 0.063 4.594 4.527 0.007 0.000 0.293 198 F C 1.057 176.828 175.800 -0.048 0.000 1.119 198 F CA -0.291 57.690 58.000 -0.032 0.000 1.445 198 F CB 0.126 39.109 39.000 -0.029 0.000 1.119 198 F HN -0.074 nan 8.300 nan 0.000 0.573 199 S N 0.281 116.030 115.700 0.083 0.000 2.533 199 S HA 0.055 4.529 4.470 0.007 0.000 0.282 199 S C 1.099 175.685 174.600 -0.024 0.000 1.304 199 S CA 0.082 58.287 58.200 0.008 0.000 1.063 199 S CB 0.978 64.161 63.200 -0.027 0.000 0.881 199 S HN 0.357 nan 8.310 nan 0.000 0.493 200 T N -0.212 114.315 114.554 -0.044 0.000 3.044 200 T HA 0.295 4.650 4.350 0.007 0.000 0.250 200 T C 0.633 175.311 174.700 -0.036 0.000 1.081 200 T CA 0.393 62.470 62.100 -0.039 0.000 1.040 200 T CB -0.692 68.150 68.868 -0.044 0.000 0.962 200 T HN 1.118 nan 8.240 nan 0.000 0.506 201 V N -3.236 116.645 119.914 -0.056 0.000 3.160 201 V HA 0.742 4.866 4.120 0.007 0.000 0.310 201 V C -3.273 172.759 176.094 -0.103 0.000 1.181 201 V CA -3.298 58.974 62.300 -0.047 0.000 1.047 201 V CB 1.331 33.135 31.823 -0.033 0.000 1.068 201 V HN -0.210 nan 8.190 nan 0.000 0.441 202 P HA 0.356 nan 4.420 nan 0.000 0.267 202 P C -0.890 176.220 177.300 -0.317 0.000 1.200 202 P CA 0.121 63.079 63.100 -0.237 0.000 0.772 202 P CB 0.689 32.226 31.700 -0.273 0.000 0.855 203 V N 1.587 121.215 119.914 -0.477 0.000 2.735 203 V HA 0.377 4.502 4.120 0.007 0.000 0.310 203 V C 0.176 176.010 176.094 -0.433 0.000 1.061 203 V CA -0.700 61.318 62.300 -0.470 0.000 0.913 203 V CB 1.961 33.416 31.823 -0.613 0.000 1.005 203 V HN 0.638 nan 8.190 nan 0.000 0.428 204 S N 3.430 119.017 115.700 -0.188 0.000 2.565 204 S HA 0.420 4.894 4.470 0.007 0.000 0.276 204 S C -0.422 174.438 174.600 0.433 0.000 1.326 204 S CA -0.368 57.858 58.200 0.043 0.000 1.045 204 S CB 0.634 63.848 63.200 0.023 0.000 0.918 204 S HN 0.852 nan 8.310 nan 0.000 0.505 205 H N 1.166 120.449 119.070 0.356 0.000 2.573 205 H HA 0.268 4.828 4.556 0.007 0.000 0.351 205 H C 0.878 176.134 175.328 -0.120 0.000 1.163 205 H CA -0.205 56.023 56.048 0.300 0.000 1.205 205 H CB 1.439 31.397 29.762 0.326 0.000 1.605 205 H HN 1.099 nan 8.280 nan 0.000 0.525 206 H N 1.131 119.549 119.070 -1.087 0.000 2.470 206 H HA 0.058 4.618 4.556 0.007 0.000 0.289 206 H C -0.028 175.081 175.328 -0.365 0.000 1.033 206 H CA 0.350 55.696 56.048 -1.170 0.000 1.331 206 H CB 0.490 29.197 29.762 -1.759 0.000 1.414 206 H HN 0.321 nan 8.280 nan 0.000 0.545 207 E N 0.120 120.119 120.200 -0.335 0.000 2.325 207 E HA 0.279 4.634 4.350 0.007 0.000 0.248 207 E C -0.467 176.325 176.600 0.319 0.000 0.912 207 E CA -0.639 55.809 56.400 0.079 0.000 0.782 207 E CB 0.178 29.958 29.700 0.134 0.000 1.264 207 E HN 0.404 nan 8.360 nan 0.000 0.417 208 c N 2.246 120.932 118.600 0.143 0.000 2.481 208 c HA 0.002 4.577 4.570 0.007 0.000 0.275 208 c C 2.004 176.166 174.090 0.120 0.000 1.419 208 c CA 0.848 57.166 56.329 -0.018 0.000 1.773 208 c CB -0.964 41.365 42.510 -0.302 0.000 1.862 208 c HN 0.784 nan 8.230 nan 0.000 0.530 209 S N -0.695 115.127 115.700 0.205 0.000 2.593 209 S HA 0.105 4.579 4.470 0.007 0.000 0.217 209 S C 0.189 174.950 174.600 0.269 0.000 0.966 209 S CA -0.311 58.008 58.200 0.198 0.000 0.914 209 S CB -0.591 62.688 63.200 0.131 0.000 0.776 209 S HN 0.527 nan 8.310 nan 0.000 0.523 210 F N 2.410 122.505 119.950 0.240 0.000 2.529 210 F HA 0.410 4.940 4.527 0.006 0.000 0.365 210 F C -0.005 175.941 175.800 0.243 0.000 1.102 210 F CA -0.769 57.335 58.000 0.174 0.000 1.271 210 F CB 0.468 39.502 39.000 0.058 0.000 1.120 210 F HN 0.056 nan 8.300 nan 0.000 0.579 211 L N 7.045 128.283 121.223 0.025 0.000 2.292 211 L HA 0.437 4.781 4.340 0.007 0.000 0.284 211 L C -0.469 176.504 176.870 0.172 0.000 1.065 211 L CA -0.361 54.552 54.840 0.121 0.000 0.806 211 L CB 0.987 42.992 42.059 -0.090 0.000 1.175 211 L HN 0.657 nan 8.230 nan 0.000 0.431 212 K N 3.315 123.810 120.400 0.158 0.000 2.556 212 K HA 0.493 4.818 4.320 0.007 0.000 0.274 212 K C -2.754 173.881 176.600 0.059 0.000 0.966 212 K CA -1.952 54.307 56.287 -0.046 0.000 0.865 212 K CB 2.163 34.324 32.500 -0.564 0.000 1.444 212 K HN 0.155 nan 8.250 nan 0.000 0.433 213 P HA 0.097 nan 4.420 nan 0.000 0.269 213 P C -0.695 176.676 177.300 0.117 0.000 1.215 213 P CA -0.425 62.731 63.100 0.092 0.000 0.780 213 P CB 0.418 32.160 31.700 0.070 0.000 0.898 214 c N 2.238 120.927 118.600 0.148 0.000 2.366 214 c HA 0.484 5.058 4.570 0.007 0.000 0.345 214 c C 0.227 174.435 174.090 0.198 0.000 1.209 214 c CA -0.320 56.074 56.329 0.108 0.000 2.050 214 c CB 0.191 42.596 42.510 -0.175 0.000 2.359 214 c HN 0.476 nan 8.230 nan 0.000 0.527 215 L N 3.307 124.717 121.223 0.311 0.000 2.260 215 L HA 0.523 4.867 4.340 0.007 0.000 0.289 215 L C -0.353 176.795 176.870 0.463 0.000 1.057 215 L CA 0.426 55.499 54.840 0.388 0.000 0.811 215 L CB -0.395 41.873 42.059 0.348 0.000 1.184 215 L HN 0.876 nan 8.230 nan 0.000 0.429 216 c N 3.517 122.365 118.600 0.413 0.000 2.667 216 c HA 0.859 5.434 4.570 0.007 0.000 0.323 216 c C -0.045 174.161 174.090 0.194 0.000 1.214 216 c CA -0.986 55.510 56.329 0.279 0.000 1.721 216 c CB 1.671 44.287 42.510 0.177 0.000 2.275 216 c HN 0.693 nan 8.230 nan 0.000 0.491 217 V N 1.654 121.496 119.914 -0.120 0.000 3.078 217 V HA 0.918 5.042 4.120 0.007 0.000 0.311 217 V C -0.623 175.289 176.094 -0.303 0.000 1.138 217 V CA 0.026 62.070 62.300 -0.426 0.000 1.007 217 V CB 2.555 33.810 31.823 -0.947 0.000 1.045 217 V HN 1.213 nan 8.190 nan 0.000 0.432 218 S N 3.959 119.548 115.700 -0.186 0.000 2.595 218 S HA 0.645 5.120 4.470 0.007 0.000 0.281 218 S C -1.371 173.152 174.600 -0.130 0.000 1.117 218 S CA -0.877 57.313 58.200 -0.016 0.000 0.873 218 S CB 2.161 65.490 63.200 0.214 0.000 1.108 218 S HN 0.749 nan 8.310 nan 0.000 0.477 219 Q N 1.405 121.203 119.800 -0.004 0.000 2.340 219 Q HA 0.367 4.711 4.340 0.007 0.000 0.259 219 Q C -0.272 175.699 176.000 -0.048 0.000 0.964 219 Q CA -0.424 55.352 55.803 -0.046 0.000 0.900 219 Q CB 1.547 30.308 28.738 0.038 0.000 1.228 219 Q HN 0.555 nan 8.270 nan 0.000 0.449 220 R N 0.729 121.162 120.500 -0.112 0.000 2.827 220 R HA 0.145 4.490 4.340 0.007 0.000 0.269 220 R C 0.192 176.460 176.300 -0.052 0.000 1.048 220 R CA -0.103 55.933 56.100 -0.106 0.000 1.173 220 R CB 0.293 30.508 30.300 -0.142 0.000 1.070 220 R HN 0.508 nan 8.270 nan 0.000 0.498 221 S N 2.431 118.106 115.700 -0.042 0.000 2.558 221 S HA -0.043 4.431 4.470 0.007 0.000 0.288 221 S C 0.055 174.643 174.600 -0.019 0.000 1.318 221 S CA -0.038 58.152 58.200 -0.016 0.000 1.056 221 S CB -0.085 63.110 63.200 -0.009 0.000 0.853 221 S HN 0.825 nan 8.310 nan 0.000 0.505 222 N N 0.000 118.696 118.700 -0.006 0.000 1.763 222 N HA 0.000 4.744 4.740 0.007 0.000 0.220 222 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 222 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 222 N HN 0.000 nan 8.380 nan 0.000 0.667