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 1kwy_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.976 122.545 120.570 -0.001 0.000 2.163 74 I HA -0.205 3.966 4.170 0.002 0.000 0.243 74 I C 1.933 178.049 176.117 -0.002 0.000 1.085 74 I CA 2.586 63.885 61.300 -0.001 0.000 1.347 74 I CB -0.107 37.892 38.000 -0.001 0.000 1.044 74 I HN 0.834 nan 8.210 nan 0.000 0.408 75 E N -0.567 119.632 120.200 -0.002 0.000 2.204 75 E HA -0.161 4.190 4.350 0.002 0.000 0.194 75 E C 2.252 178.851 176.600 -0.002 0.000 0.989 75 E CA 1.341 57.740 56.400 -0.002 0.000 0.824 75 E CB -0.154 29.545 29.700 -0.002 0.000 0.756 75 E HN 0.420 nan 8.360 nan 0.000 0.477 76 V N 1.557 121.470 119.914 -0.002 0.000 2.379 76 V HA -0.233 3.888 4.120 0.002 0.000 0.245 76 V C 2.027 178.120 176.094 -0.002 0.000 1.044 76 V CA 1.683 63.982 62.300 -0.002 0.000 1.036 76 V CB -0.296 31.526 31.823 -0.002 0.000 0.664 76 V HN 0.176 nan 8.190 nan 0.000 0.453 77 K N -0.163 120.236 120.400 -0.002 0.000 2.097 77 K HA -0.067 4.254 4.320 0.002 0.000 0.205 77 K C 2.098 178.697 176.600 -0.002 0.000 1.050 77 K CA 1.168 57.454 56.287 -0.002 0.000 0.938 77 K CB -0.247 32.252 32.500 -0.002 0.000 0.718 77 K HN 0.342 nan 8.250 nan 0.000 0.442 78 L N 0.495 121.717 121.223 -0.002 0.000 2.056 78 L HA -0.166 4.175 4.340 0.002 0.000 0.207 78 L C 2.568 179.437 176.870 -0.002 0.000 1.078 78 L CA 1.070 55.909 54.840 -0.002 0.000 0.749 78 L CB -0.505 41.553 42.059 -0.002 0.000 0.901 78 L HN 0.208 nan 8.230 nan 0.000 0.433 79 A N 0.112 122.931 122.820 -0.002 0.000 1.930 79 A HA -0.252 4.069 4.320 0.002 0.000 0.217 79 A C 2.007 179.589 177.584 -0.003 0.000 1.175 79 A CA 2.095 54.131 52.037 -0.003 0.000 0.627 79 A CB -0.707 18.291 19.000 -0.003 0.000 0.815 79 A HN 0.502 nan 8.150 nan 0.000 0.443 80 N N -0.629 118.069 118.700 -0.003 0.000 2.142 80 N HA -0.139 4.602 4.740 0.002 0.000 0.186 80 N C 1.763 177.271 175.510 -0.003 0.000 1.023 80 N CA 1.814 54.862 53.050 -0.003 0.000 0.852 80 N CB -0.343 38.142 38.487 -0.003 0.000 0.998 80 N HN 0.499 nan 8.380 nan 0.000 0.424 81 M N 0.264 119.863 119.600 -0.003 0.000 2.117 81 M HA -0.146 4.335 4.480 0.002 0.000 0.262 81 M C 1.520 177.817 176.300 -0.003 0.000 1.065 81 M CA 1.612 56.910 55.300 -0.003 0.000 1.114 81 M CB -0.081 32.518 32.600 -0.003 0.000 1.361 81 M HN 0.202 nan 8.290 nan 0.000 0.408 82 E N 0.196 120.394 120.200 -0.003 0.000 2.077 82 E HA -0.191 4.161 4.350 0.002 0.000 0.193 82 E C 1.983 178.581 176.600 -0.004 0.000 0.989 82 E CA 1.371 57.769 56.400 -0.003 0.000 0.800 82 E CB -0.265 29.433 29.700 -0.003 0.000 0.746 82 E HN 0.678 nan 8.360 nan 0.000 0.452 83 A N 1.386 124.203 122.820 -0.004 0.000 1.969 83 A HA -0.190 4.131 4.320 0.002 0.000 0.218 83 A C 1.965 179.546 177.584 -0.005 0.000 1.169 83 A CA 1.100 53.135 52.037 -0.005 0.000 0.635 83 A CB -0.202 18.795 19.000 -0.005 0.000 0.810 83 A HN 0.080 nan 8.150 nan 0.000 0.445 84 E N -0.029 120.168 120.200 -0.005 0.000 2.072 84 E HA -0.115 4.236 4.350 0.002 0.000 0.191 84 E C 2.003 178.599 176.600 -0.006 0.000 0.985 84 E CA 0.996 57.393 56.400 -0.005 0.000 0.801 84 E CB -0.327 29.370 29.700 -0.005 0.000 0.750 84 E HN 0.725 nan 8.360 nan 0.000 0.452 85 I N 1.499 122.066 120.570 -0.005 0.000 2.179 85 I HA -0.293 3.878 4.170 0.002 0.000 0.242 85 I C 1.991 178.105 176.117 -0.006 0.000 1.088 85 I CA 1.153 62.450 61.300 -0.005 0.000 1.357 85 I CB -0.389 37.609 38.000 -0.004 0.000 1.051 85 I HN 0.105 nan 8.210 nan 0.000 0.409 86 N N -0.194 118.503 118.700 -0.005 0.000 2.223 86 N HA -0.151 4.590 4.740 0.002 0.000 0.185 86 N C 1.647 177.152 175.510 -0.007 0.000 1.016 86 N CA 1.597 54.643 53.050 -0.006 0.000 0.863 86 N CB -0.055 38.429 38.487 -0.006 0.000 0.983 86 N HN 0.313 nan 8.380 nan 0.000 0.429 87 T N 1.218 115.768 114.554 -0.007 0.000 2.777 87 T HA -0.070 4.281 4.350 0.002 0.000 0.266 87 T C 1.822 176.516 174.700 -0.009 0.000 1.040 87 T CA 0.540 62.634 62.100 -0.009 0.000 1.141 87 T CB -0.171 68.692 68.868 -0.008 0.000 0.868 87 T HN 0.064 nan 8.240 nan 0.000 0.444 88 L N 1.243 122.460 121.223 -0.008 0.000 2.046 88 L HA 0.022 4.363 4.340 0.002 0.000 0.208 88 L C 2.243 179.108 176.870 -0.010 0.000 1.077 88 L CA 1.736 56.571 54.840 -0.009 0.000 0.747 88 L CB -0.503 41.552 42.059 -0.008 0.000 0.896 88 L HN 0.121 nan 8.230 nan 0.000 0.432 89 K N -1.266 119.129 120.400 -0.008 0.000 2.063 89 K HA -0.128 4.193 4.320 0.002 0.000 0.208 89 K C 2.080 178.674 176.600 -0.010 0.000 1.048 89 K CA 1.628 57.910 56.287 -0.008 0.000 0.928 89 K CB -0.232 32.264 32.500 -0.006 0.000 0.713 89 K HN 0.272 nan 8.250 nan 0.000 0.442 90 S N 1.161 116.855 115.700 -0.010 0.000 2.383 90 S HA -0.104 4.367 4.470 0.002 0.000 0.227 90 S C 1.714 176.305 174.600 -0.015 0.000 1.026 90 S CA 1.231 59.423 58.200 -0.013 0.000 0.981 90 S CB -0.045 63.147 63.200 -0.013 0.000 0.818 90 S HN 0.285 nan 8.310 nan 0.000 0.472 91 K N 0.622 121.013 120.400 -0.014 0.000 2.103 91 K HA 0.043 4.364 4.320 0.002 0.000 0.204 91 K C 2.060 178.651 176.600 -0.016 0.000 1.052 91 K CA 0.714 56.991 56.287 -0.016 0.000 0.945 91 K CB -0.299 32.192 32.500 -0.014 0.000 0.722 91 K HN 0.173 nan 8.250 nan 0.000 0.443 92 L N 2.006 123.220 121.223 -0.015 0.000 2.093 92 L HA -0.142 4.199 4.340 0.002 0.000 0.208 92 L C 2.221 179.080 176.870 -0.017 0.000 1.085 92 L CA 1.746 56.576 54.840 -0.017 0.000 0.755 92 L CB -0.344 41.706 42.059 -0.016 0.000 0.904 92 L HN 0.175 nan 8.230 nan 0.000 0.435 93 E N -0.590 119.602 120.200 -0.014 0.000 2.110 93 E HA -0.225 4.126 4.350 0.002 0.000 0.193 93 E C 2.207 178.797 176.600 -0.016 0.000 0.988 93 E CA 1.395 57.787 56.400 -0.012 0.000 0.804 93 E CB -0.176 29.518 29.700 -0.011 0.000 0.745 93 E HN 0.605 nan 8.360 nan 0.000 0.458 94 L N 0.302 121.513 121.223 -0.021 0.000 2.056 94 L HA -0.150 4.191 4.340 0.002 0.000 0.207 94 L C 2.644 179.501 176.870 -0.021 0.000 1.078 94 L CA 1.490 56.313 54.840 -0.028 0.000 0.749 94 L CB -0.504 41.536 42.059 -0.031 0.000 0.901 94 L HN 0.208 nan 8.230 nan 0.000 0.433 95 T N -0.479 114.067 114.554 -0.014 0.000 2.746 95 T HA -0.183 4.168 4.350 0.002 0.000 0.267 95 T C 1.600 176.307 174.700 0.011 0.000 1.039 95 T CA 1.799 63.897 62.100 -0.003 0.000 1.142 95 T CB -0.399 68.463 68.868 -0.011 0.000 0.866 95 T HN 0.427 nan 8.240 nan 0.000 0.444 96 N N 0.421 119.117 118.700 -0.007 0.000 2.120 96 N HA -0.060 4.682 4.740 0.002 0.000 0.188 96 N C 1.990 177.508 175.510 0.014 0.000 1.024 96 N CA 0.871 53.919 53.050 -0.003 0.000 0.852 96 N CB -0.013 38.466 38.487 -0.013 0.000 1.003 96 N HN 0.358 nan 8.380 nan 0.000 0.424 97 K N 0.512 120.907 120.400 -0.008 0.000 2.057 97 K HA -0.105 4.216 4.320 0.002 0.000 0.206 97 K C 1.919 178.507 176.600 -0.021 0.000 1.050 97 K CA 0.738 57.008 56.287 -0.029 0.000 0.935 97 K CB -0.155 32.318 32.500 -0.045 0.000 0.715 97 K HN 0.096 nan 8.250 nan 0.000 0.439 98 L N 0.996 122.217 121.223 -0.005 0.000 2.093 98 L HA -0.164 4.177 4.340 0.002 0.000 0.208 98 L C 2.357 179.268 176.870 0.068 0.000 1.085 98 L CA 1.806 56.662 54.840 0.028 0.000 0.755 98 L CB -0.658 41.408 42.059 0.011 0.000 0.904 98 L HN 0.300 nan 8.230 nan 0.000 0.435 99 H N -0.283 118.761 119.070 -0.044 0.000 2.357 99 H HA -0.059 4.498 4.556 0.002 0.000 0.301 99 H C 1.868 177.091 175.328 -0.176 0.000 1.082 99 H CA 1.478 57.481 56.048 -0.074 0.000 1.342 99 H CB 0.199 29.916 29.762 -0.075 0.000 1.389 99 H HN 0.431 nan 8.280 nan 0.000 0.511 100 A N 0.819 123.500 122.820 -0.232 0.000 1.902 100 A HA -0.164 4.157 4.320 0.002 0.000 0.217 100 A C 2.385 179.640 177.584 -0.548 0.000 1.181 100 A CA 1.259 52.853 52.037 -0.739 0.000 0.623 100 A CB -1.246 17.268 19.000 -0.809 0.000 0.818 100 A HN 0.496 nan 8.150 nan 0.000 0.443 101 F N 2.140 121.861 119.950 -0.382 0.000 2.095 101 F HA -0.220 4.308 4.527 0.001 0.000 0.298 101 F C 2.731 178.389 175.800 -0.237 0.000 1.104 101 F CA 2.125 59.971 58.000 -0.258 0.000 1.232 101 F CB -0.399 38.503 39.000 -0.164 0.000 0.987 101 F HN 0.313 nan 8.300 nan 0.000 0.475 102 S N -0.413 115.169 115.700 -0.196 0.000 2.447 102 S HA -0.156 4.315 4.470 0.002 0.000 0.233 102 S C 1.732 176.137 174.600 -0.325 0.000 1.006 102 S CA 1.039 59.081 58.200 -0.264 0.000 0.957 102 S CB -0.497 62.615 63.200 -0.147 0.000 0.773 102 S HN 0.332 nan 8.310 nan 0.000 0.507 103 M N 1.008 120.364 119.600 -0.407 0.000 2.561 103 M HA 0.279 4.760 4.480 0.002 0.000 0.238 103 M C 1.607 177.799 176.300 -0.179 0.000 1.131 103 M CA 0.578 55.707 55.300 -0.285 0.000 1.046 103 M CB -0.900 31.530 32.600 -0.284 0.000 1.532 103 M HN 0.676 nan 8.290 nan 0.000 0.497 104 G N 1.066 109.701 108.800 -0.275 0.000 2.144 104 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 104 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 104 G C 0.253 175.060 174.900 -0.155 0.000 0.988 104 G CA -0.007 44.974 45.100 -0.200 0.000 0.659 104 G HN 0.447 nan 8.290 nan 0.000 0.522 105 K N 1.047 121.293 120.400 -0.256 0.000 2.412 105 K HA 0.279 4.600 4.320 0.002 0.000 0.284 105 K C 0.350 176.906 176.600 -0.074 0.000 1.046 105 K CA -0.083 56.100 56.287 -0.172 0.000 0.999 105 K CB 0.266 32.505 32.500 -0.435 0.000 0.941 105 K HN 0.022 nan 8.250 nan 0.000 0.474 106 K N 2.112 122.506 120.400 -0.009 0.000 2.098 106 K HA 0.138 4.459 4.320 0.002 0.000 0.261 106 K C -0.257 176.363 176.600 0.033 0.000 0.987 106 K CA -0.459 55.837 56.287 0.014 0.000 0.916 106 K CB 1.470 33.982 32.500 0.021 0.000 1.039 106 K HN 0.545 nan 8.250 nan 0.000 0.455 107 S N 0.624 116.350 115.700 0.043 0.000 2.596 107 S HA 0.142 4.613 4.470 0.002 0.000 0.298 107 S C 1.175 175.793 174.600 0.030 0.000 1.255 107 S CA 0.866 59.089 58.200 0.039 0.000 1.083 107 S CB -0.239 62.983 63.200 0.036 0.000 0.837 107 S HN 0.823 nan 8.310 nan 0.000 0.499 108 G N 2.527 111.346 108.800 0.030 0.000 2.168 108 G HA2 -0.231 3.730 3.960 0.002 0.000 0.257 108 G HA3 -0.231 3.730 3.960 0.002 0.000 0.257 108 G C -0.142 174.773 174.900 0.026 0.000 0.997 108 G CA 0.144 45.260 45.100 0.026 0.000 0.708 108 G HN 0.521 nan 8.290 nan 0.000 0.520 109 K N 0.325 120.745 120.400 0.033 0.000 2.318 109 K HA 0.418 4.739 4.320 0.002 0.000 0.249 109 K C 0.613 177.228 176.600 0.025 0.000 0.942 109 K CA -0.773 55.527 56.287 0.022 0.000 0.808 109 K CB 1.924 34.439 32.500 0.025 0.000 1.189 109 K HN 0.548 nan 8.250 nan 0.000 0.428 110 K N 1.122 121.494 120.400 -0.047 0.000 2.180 110 K HA 0.400 4.721 4.320 0.002 0.000 0.251 110 K C -0.127 176.314 176.600 -0.266 0.000 1.014 110 K CA -0.358 55.856 56.287 -0.121 0.000 0.913 110 K CB 0.272 32.634 32.500 -0.230 0.000 1.008 110 K HN 0.456 nan 8.250 nan 0.000 0.490 111 F N -1.400 118.283 119.950 -0.445 0.000 2.598 111 F HA 0.692 5.219 4.527 0.001 0.000 0.327 111 F C -1.314 174.137 175.800 -0.582 0.000 1.057 111 F CA -1.529 56.166 58.000 -0.508 0.000 0.957 111 F CB 1.040 39.949 39.000 -0.151 0.000 1.278 111 F HN 0.265 nan 8.300 nan 0.000 0.484 112 F N 1.188 121.276 119.950 0.229 0.000 2.508 112 F HA 0.776 5.304 4.527 0.002 0.000 0.325 112 F C -0.579 175.344 175.800 0.205 0.000 1.090 112 F CA -1.308 56.762 58.000 0.118 0.000 0.945 112 F CB 2.088 41.128 39.000 0.067 0.000 1.156 112 F HN 0.409 nan 8.300 nan 0.000 0.463 113 V N 0.961 121.090 119.914 0.359 0.000 2.971 113 V HA 0.769 4.890 4.120 0.002 0.000 0.309 113 V C -0.589 175.594 176.094 0.148 0.000 1.130 113 V CA -0.658 61.807 62.300 0.275 0.000 0.964 113 V CB 2.276 34.317 31.823 0.363 0.000 1.029 113 V HN 0.848 nan 8.190 nan 0.000 0.427 114 T N 1.215 115.779 114.554 0.016 0.000 2.900 114 T HA 0.390 4.741 4.350 0.002 0.000 0.303 114 T C 0.006 174.575 174.700 -0.219 0.000 1.142 114 T CA -0.335 61.694 62.100 -0.117 0.000 1.007 114 T CB 1.609 70.328 68.868 -0.249 0.000 1.156 114 T HN 0.882 nan 8.240 nan 0.000 0.490 115 N N 1.769 120.385 118.700 -0.140 0.000 2.203 115 N HA 0.081 4.822 4.740 0.002 0.000 0.207 115 N C 0.362 175.876 175.510 0.006 0.000 1.130 115 N CA 0.013 53.033 53.050 -0.050 0.000 0.861 115 N CB -0.357 38.151 38.487 0.033 0.000 1.005 115 N HN 0.813 nan 8.380 nan 0.000 0.507 116 H N -1.119 117.989 119.070 0.062 0.000 3.211 116 H HA -0.168 4.389 4.556 0.002 0.000 0.240 116 H C -0.563 174.791 175.328 0.043 0.000 1.148 116 H CA 1.163 57.241 56.048 0.049 0.000 1.160 116 H CB -1.684 28.102 29.762 0.040 0.000 1.232 116 H HN 0.611 nan 8.280 nan 0.000 0.321 117 E N 1.146 121.412 120.200 0.110 0.000 2.313 117 E HA 0.326 4.677 4.350 0.002 0.000 0.276 117 E C 0.084 176.733 176.600 0.083 0.000 1.031 117 E CA -0.485 55.967 56.400 0.087 0.000 0.857 117 E CB 0.816 30.556 29.700 0.068 0.000 1.040 117 E HN 0.235 nan 8.360 nan 0.000 0.408 118 R N 4.369 124.909 120.500 0.068 0.000 2.368 118 R HA 0.506 4.847 4.340 0.002 0.000 0.302 118 R C -0.099 176.249 176.300 0.080 0.000 1.002 118 R CA -0.244 55.895 56.100 0.064 0.000 0.929 118 R CB 1.203 31.506 30.300 0.005 0.000 1.073 118 R HN 0.561 nan 8.270 nan 0.000 0.464 119 M N 0.049 119.737 119.600 0.147 0.000 2.732 119 M HA 0.531 5.013 4.480 0.002 0.000 0.272 119 M C -2.993 173.480 176.300 0.289 0.000 1.203 119 M CA -2.522 52.871 55.300 0.154 0.000 0.841 119 M CB 2.267 34.929 32.600 0.103 0.000 1.685 119 M HN 0.153 nan 8.290 nan 0.000 0.492 120 P HA 0.122 nan 4.420 nan 0.000 0.270 120 P C -0.058 177.260 177.300 0.030 0.000 1.223 120 P CA -0.236 62.992 63.100 0.214 0.000 0.785 120 P CB 0.309 32.072 31.700 0.105 0.000 0.923 121 F N 2.137 121.775 119.950 -0.521 0.000 2.126 121 F HA -0.249 4.279 4.527 0.001 0.000 0.299 121 F C 2.236 177.829 175.800 -0.344 0.000 1.096 121 F CA 2.490 59.985 58.000 -0.842 0.000 1.255 121 F CB -0.923 37.432 39.000 -1.074 0.000 0.997 121 F HN 0.300 nan 8.300 nan 0.000 0.479 122 S N -0.108 115.450 115.700 -0.236 0.000 2.400 122 S HA -0.213 4.258 4.470 0.002 0.000 0.232 122 S C 2.005 176.462 174.600 -0.238 0.000 1.025 122 S CA 1.126 59.179 58.200 -0.245 0.000 0.993 122 S CB -0.556 62.593 63.200 -0.085 0.000 0.808 122 S HN 0.353 nan 8.310 nan 0.000 0.478 123 K N 1.060 121.364 120.400 -0.160 0.000 2.103 123 K HA 0.157 4.478 4.320 0.002 0.000 0.204 123 K C 2.292 178.811 176.600 -0.134 0.000 1.052 123 K CA 1.012 57.236 56.287 -0.104 0.000 0.945 123 K CB -0.942 31.539 32.500 -0.031 0.000 0.722 123 K HN 0.402 nan 8.250 nan 0.000 0.443 124 V N 2.152 121.957 119.914 -0.181 0.000 2.295 124 V HA -0.224 3.897 4.120 0.002 0.000 0.246 124 V C 2.335 178.267 176.094 -0.271 0.000 1.049 124 V CA 1.635 63.835 62.300 -0.166 0.000 1.024 124 V CB -0.407 31.352 31.823 -0.106 0.000 0.648 124 V HN 0.302 nan 8.190 nan 0.000 0.447 125 K N 0.274 120.381 120.400 -0.488 0.000 2.032 125 K HA -0.183 4.138 4.320 0.002 0.000 0.209 125 K C 2.342 178.799 176.600 -0.239 0.000 1.048 125 K CA 1.608 57.636 56.287 -0.432 0.000 0.927 125 K CB -0.471 31.693 32.500 -0.560 0.000 0.712 125 K HN 0.481 nan 8.250 nan 0.000 0.441 126 A N 1.604 124.305 122.820 -0.198 0.000 1.877 126 A HA -0.176 4.145 4.320 0.002 0.000 0.216 126 A C 2.120 179.655 177.584 -0.083 0.000 1.186 126 A CA 1.212 53.178 52.037 -0.117 0.000 0.620 126 A CB -0.605 18.339 19.000 -0.093 0.000 0.822 126 A HN 0.224 nan 8.150 nan 0.000 0.443 127 L N 0.107 121.283 121.223 -0.078 0.000 1.970 127 L HA -0.195 4.146 4.340 0.002 0.000 0.212 127 L C 2.540 179.392 176.870 -0.030 0.000 1.071 127 L CA 2.363 57.181 54.840 -0.037 0.000 0.751 127 L CB -1.125 40.921 42.059 -0.023 0.000 0.889 127 L HN 0.496 nan 8.230 nan 0.000 0.432 128 c N -1.386 117.172 118.600 -0.069 0.000 2.429 128 c HA -0.134 4.437 4.570 0.002 0.000 0.277 128 c C 3.194 177.235 174.090 -0.082 0.000 1.262 128 c CA 1.121 57.395 56.329 -0.092 0.000 1.733 128 c CB -1.173 41.233 42.510 -0.173 0.000 2.010 128 c HN 0.747 nan 8.230 nan 0.000 0.483 129 S N 0.331 115.978 115.700 -0.087 0.000 2.370 129 S HA -0.239 4.232 4.470 0.002 0.000 0.226 129 S C 1.951 176.537 174.600 -0.022 0.000 1.033 129 S CA 1.938 60.100 58.200 -0.064 0.000 1.011 129 S CB -0.442 62.715 63.200 -0.072 0.000 0.852 129 S HN 0.748 nan 8.310 nan 0.000 0.457 130 E N -0.017 120.175 120.200 -0.014 0.000 2.204 130 E HA -0.069 4.282 4.350 0.002 0.000 0.195 130 E C 1.415 178.038 176.600 0.038 0.000 0.990 130 E CA 0.869 57.273 56.400 0.006 0.000 0.821 130 E CB -0.090 29.610 29.700 0.001 0.000 0.750 130 E HN 0.564 nan 8.360 nan 0.000 0.477 131 L N 0.081 121.350 121.223 0.076 0.000 2.611 131 L HA 0.224 4.565 4.340 0.002 0.000 0.229 131 L C 0.315 177.327 176.870 0.238 0.000 1.137 131 L CA -0.038 54.899 54.840 0.162 0.000 0.901 131 L CB -0.020 42.206 42.059 0.278 0.000 1.098 131 L HN 0.069 nan 8.230 nan 0.000 0.456 132 R N 0.151 120.727 120.500 0.127 0.000 3.423 132 R HA -0.149 4.192 4.340 0.002 0.000 0.271 132 R C 0.330 176.701 176.300 0.118 0.000 1.093 132 R CA 0.364 56.529 56.100 0.107 0.000 0.730 132 R CB -2.133 28.233 30.300 0.110 0.000 1.190 132 R HN 0.542 nan 8.270 nan 0.000 0.437 133 G N -0.872 107.886 108.800 -0.070 0.000 3.135 133 G HA2 0.782 4.743 3.960 0.002 0.000 0.278 133 G HA3 0.782 4.743 3.960 0.002 0.000 0.278 133 G C -0.432 174.259 174.900 -0.348 0.000 1.302 133 G CA 0.264 45.068 45.100 -0.494 0.000 0.880 133 G HN 0.230 nan 8.290 nan 0.000 0.574 134 T N -3.406 110.901 114.554 -0.412 0.000 2.843 134 T HA 0.547 4.898 4.350 0.002 0.000 0.302 134 T C -0.551 174.026 174.700 -0.205 0.000 1.232 134 T CA -0.543 61.421 62.100 -0.226 0.000 1.009 134 T CB 1.201 69.986 68.868 -0.138 0.000 1.254 134 T HN 0.755 nan 8.240 nan 0.000 0.504 135 V N 2.016 121.860 119.914 -0.117 0.000 2.694 135 V HA 0.428 4.549 4.120 0.002 0.000 0.306 135 V C 1.545 177.634 176.094 -0.008 0.000 1.054 135 V CA 0.061 62.333 62.300 -0.047 0.000 1.161 135 V CB -0.230 31.616 31.823 0.037 0.000 0.916 135 V HN 1.294 nan 8.190 nan 0.000 0.490 136 A N 6.728 129.550 122.820 0.004 0.000 2.584 136 A HA 0.331 4.652 4.320 0.002 0.000 0.239 136 A C -0.144 177.442 177.584 0.003 0.000 1.043 136 A CA 0.403 52.459 52.037 0.032 0.000 0.756 136 A CB -0.374 18.591 19.000 -0.057 0.000 0.963 136 A HN 0.746 nan 8.150 nan 0.000 0.511 137 I N 4.554 125.161 120.570 0.061 0.000 2.439 137 I HA 0.272 4.443 4.170 0.002 0.000 0.283 137 I C -2.553 173.624 176.117 0.101 0.000 1.023 137 I CA -2.043 59.297 61.300 0.065 0.000 1.100 137 I CB 2.495 40.548 38.000 0.089 0.000 1.238 137 I HN 0.371 nan 8.210 nan 0.000 0.445 138 P HA 0.276 nan 4.420 nan 0.000 0.282 138 P C 0.030 177.530 177.300 0.332 0.000 1.274 138 P CA -0.510 62.721 63.100 0.218 0.000 0.770 138 P CB 0.776 32.707 31.700 0.385 0.000 0.867 139 R N 2.220 122.804 120.500 0.140 0.000 2.308 139 R HA 0.204 4.546 4.340 0.002 0.000 0.202 139 R C 0.246 176.407 176.300 -0.232 0.000 0.898 139 R CA 0.357 56.504 56.100 0.077 0.000 1.046 139 R CB -0.331 29.966 30.300 -0.004 0.000 1.026 139 R HN 0.645 nan 8.270 nan 0.000 0.512 140 N N -2.828 115.530 118.700 -0.570 0.000 3.179 140 N HA 0.197 4.938 4.740 0.002 0.000 0.250 140 N C 0.106 175.109 175.510 -0.844 0.000 1.507 140 N CA -0.093 52.303 53.050 -1.089 0.000 0.883 140 N CB 0.175 38.394 38.487 -0.446 0.000 1.435 140 N HN -0.214 nan 8.380 nan 0.000 0.532 141 A N -0.351 122.117 122.820 -0.587 0.000 1.940 141 A HA -0.203 4.119 4.320 0.002 0.000 0.219 141 A C 1.781 179.322 177.584 -0.071 0.000 1.176 141 A CA 2.015 53.957 52.037 -0.158 0.000 0.631 141 A CB -1.054 17.915 19.000 -0.053 0.000 0.814 141 A HN 0.833 nan 8.150 nan 0.000 0.446 142 E N -0.005 120.147 120.200 -0.081 0.000 2.031 142 E HA -0.242 4.109 4.350 0.002 0.000 0.193 142 E C 1.884 178.502 176.600 0.029 0.000 0.994 142 E CA 1.482 57.875 56.400 -0.013 0.000 0.800 142 E CB -0.207 29.489 29.700 -0.006 0.000 0.752 142 E HN 0.743 nan 8.360 nan 0.000 0.447 143 E N 0.099 120.318 120.200 0.031 0.000 2.153 143 E HA -0.201 4.150 4.350 0.002 0.000 0.194 143 E C 1.971 178.558 176.600 -0.022 0.000 0.988 143 E CA 1.075 57.540 56.400 0.108 0.000 0.811 143 E CB -0.165 29.631 29.700 0.160 0.000 0.746 143 E HN 0.237 nan 8.360 nan 0.000 0.466 144 N N 1.037 119.749 118.700 0.021 0.000 2.120 144 N HA -0.197 4.544 4.740 0.002 0.000 0.188 144 N C 1.696 177.213 175.510 0.012 0.000 1.024 144 N CA 1.294 54.389 53.050 0.074 0.000 0.852 144 N CB 0.062 38.681 38.487 0.221 0.000 1.003 144 N HN -0.125 nan 8.380 nan 0.000 0.424 145 K N 0.544 120.954 120.400 0.018 0.000 2.057 145 K HA 0.084 4.405 4.320 0.002 0.000 0.207 145 K C 1.715 178.316 176.600 0.002 0.000 1.049 145 K CA 1.404 57.700 56.287 0.014 0.000 0.931 145 K CB -0.750 31.763 32.500 0.022 0.000 0.714 145 K HN 0.228 nan 8.250 nan 0.000 0.440 146 A N 0.711 123.537 122.820 0.010 0.000 1.877 146 A HA -0.112 4.209 4.320 0.002 0.000 0.216 146 A C 2.295 179.831 177.584 -0.080 0.000 1.186 146 A CA 1.820 53.889 52.037 0.054 0.000 0.620 146 A CB -0.699 18.449 19.000 0.246 0.000 0.822 146 A HN 0.348 nan 8.150 nan 0.000 0.443 147 I N -0.668 119.692 120.570 -0.350 0.000 2.226 147 I HA -0.294 3.877 4.170 0.002 0.000 0.245 147 I C 2.811 178.832 176.117 -0.161 0.000 1.100 147 I CA 1.724 62.757 61.300 -0.444 0.000 1.374 147 I CB -0.363 37.293 38.000 -0.572 0.000 1.057 147 I HN 0.541 nan 8.210 nan 0.000 0.413 148 Q N 1.229 120.976 119.800 -0.089 0.000 2.096 148 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 148 Q C 1.985 177.986 176.000 0.002 0.000 0.982 148 Q CA 1.835 57.622 55.803 -0.026 0.000 0.850 148 Q CB 0.016 28.755 28.738 0.001 0.000 0.901 148 Q HN 0.551 nan 8.270 nan 0.000 0.422 149 E N -0.540 119.667 120.200 0.011 0.000 2.106 149 E HA -0.151 4.201 4.350 0.002 0.000 0.192 149 E C 2.090 178.727 176.600 0.062 0.000 0.984 149 E CA 1.350 57.773 56.400 0.037 0.000 0.806 149 E CB 0.122 29.849 29.700 0.044 0.000 0.750 149 E HN 0.203 nan 8.360 nan 0.000 0.458 150 V N 1.282 121.232 119.914 0.061 0.000 2.323 150 V HA -0.211 3.910 4.120 0.002 0.000 0.244 150 V C 2.291 178.446 176.094 0.102 0.000 1.041 150 V CA 1.781 64.136 62.300 0.092 0.000 1.025 150 V CB -0.565 31.322 31.823 0.107 0.000 0.656 150 V HN 0.302 nan 8.190 nan 0.000 0.451 151 A N -1.416 121.437 122.820 0.055 0.000 1.873 151 A HA -0.174 4.147 4.320 0.002 0.000 0.215 151 A C 1.809 179.471 177.584 0.131 0.000 1.186 151 A CA 1.886 53.967 52.037 0.073 0.000 0.616 151 A CB -0.195 18.814 19.000 0.015 0.000 0.823 151 A HN 0.433 nan 8.150 nan 0.000 0.442 152 K N -1.861 118.590 120.400 0.086 0.000 3.571 152 K HA -0.179 4.142 4.320 0.002 0.000 0.275 152 K C 0.591 177.219 176.600 0.046 0.000 1.034 152 K CA 2.072 58.398 56.287 0.066 0.000 1.116 152 K CB -2.570 29.974 32.500 0.075 0.000 1.386 152 K HN 0.894 nan 8.250 nan 0.000 0.466 153 T N -2.994 111.592 114.554 0.054 0.000 2.654 153 T HA 0.499 4.850 4.350 0.002 0.000 0.289 153 T C -0.159 174.558 174.700 0.028 0.000 1.062 153 T CA -0.138 61.985 62.100 0.039 0.000 1.041 153 T CB 1.845 70.741 68.868 0.045 0.000 1.417 153 T HN 0.182 nan 8.240 nan 0.000 0.510 154 S N 0.130 115.851 115.700 0.035 0.000 2.549 154 S HA 0.561 5.032 4.470 0.002 0.000 0.286 154 S C 0.073 174.666 174.600 -0.011 0.000 1.314 154 S CA -0.349 57.855 58.200 0.007 0.000 1.062 154 S CB -0.357 62.891 63.200 0.079 0.000 0.865 154 S HN 1.505 nan 8.310 nan 0.000 0.498 155 A N 2.793 125.538 122.820 -0.126 0.000 2.515 155 A HA 0.712 5.033 4.320 0.002 0.000 0.298 155 A C -0.662 176.806 177.584 -0.193 0.000 1.059 155 A CA -0.965 51.006 52.037 -0.109 0.000 0.698 155 A CB 0.745 19.726 19.000 -0.032 0.000 1.289 155 A HN 0.751 nan 8.150 nan 0.000 0.404 156 F N 0.839 120.796 119.950 0.012 0.000 2.459 156 F HA 0.431 4.959 4.527 0.001 0.000 0.346 156 F C 0.562 176.331 175.800 -0.052 0.000 1.128 156 F CA 0.459 58.460 58.000 0.001 0.000 1.268 156 F CB 0.682 39.830 39.000 0.246 0.000 1.161 156 F HN 0.343 nan 8.300 nan 0.000 0.583 157 L N 1.142 122.420 121.223 0.092 0.000 2.322 157 L HA 0.474 4.815 4.340 0.002 0.000 0.269 157 L C 0.811 177.732 176.870 0.085 0.000 1.012 157 L CA -0.957 53.839 54.840 -0.074 0.000 0.815 157 L CB 1.610 43.402 42.059 -0.445 0.000 1.295 157 L HN 0.723 nan 8.230 nan 0.000 0.438 158 G N 2.505 111.362 108.800 0.095 0.000 3.455 158 G HA2 0.427 4.388 3.960 0.002 0.000 0.250 158 G HA3 0.427 4.388 3.960 0.002 0.000 0.250 158 G C -0.176 174.822 174.900 0.162 0.000 1.071 158 G CA 0.102 45.326 45.100 0.206 0.000 1.812 158 G HN 0.329 nan 8.290 nan 0.000 0.643 159 I N 0.878 121.465 120.570 0.029 0.000 2.569 159 I HA 0.497 4.668 4.170 0.002 0.000 0.290 159 I C -0.229 175.897 176.117 0.015 0.000 1.088 159 I CA -0.672 60.624 61.300 -0.006 0.000 1.047 159 I CB 2.740 40.640 38.000 -0.166 0.000 1.237 159 I HN 0.202 nan 8.210 nan 0.000 0.421 160 T N 0.091 114.705 114.554 0.100 0.000 2.821 160 T HA 0.377 4.728 4.350 0.002 0.000 0.306 160 T C -1.012 173.616 174.700 -0.121 0.000 1.313 160 T CA -0.742 61.381 62.100 0.038 0.000 1.012 160 T CB 2.128 70.900 68.868 -0.159 0.000 1.298 160 T HN 0.647 nan 8.240 nan 0.000 0.502 161 D N -0.283 119.838 120.400 -0.465 0.000 2.772 161 D HA 0.186 4.827 4.640 0.002 0.000 0.272 161 D C 0.629 176.721 176.300 -0.346 0.000 1.314 161 D CA -0.441 53.161 54.000 -0.664 0.000 0.835 161 D CB 0.217 40.178 40.800 -1.399 0.000 1.080 161 D HN 0.763 nan 8.370 nan 0.000 0.482 162 E N -0.026 120.052 120.200 -0.204 0.000 2.077 162 E HA -0.104 4.247 4.350 0.002 0.000 0.193 162 E C 1.900 178.442 176.600 -0.096 0.000 0.989 162 E CA 0.947 57.275 56.400 -0.121 0.000 0.800 162 E CB 0.314 29.975 29.700 -0.065 0.000 0.746 162 E HN 0.130 nan 8.360 nan 0.000 0.452 163 V N 0.526 120.386 119.914 -0.089 0.000 2.358 163 V HA -0.109 4.012 4.120 0.002 0.000 0.246 163 V C 0.839 176.888 176.094 -0.075 0.000 1.047 163 V CA 1.352 63.614 62.300 -0.064 0.000 1.035 163 V CB -0.019 31.778 31.823 -0.043 0.000 0.658 163 V HN 0.165 nan 8.190 nan 0.000 0.452 164 T N -0.012 114.477 114.554 -0.109 0.000 3.170 164 T HA 0.271 4.622 4.350 0.002 0.000 0.315 164 T C -0.759 173.845 174.700 -0.159 0.000 0.967 164 T CA -0.512 61.525 62.100 -0.105 0.000 1.024 164 T CB 1.812 70.633 68.868 -0.078 0.000 1.018 164 T HN 0.260 nan 8.240 nan 0.000 0.449 165 E N 1.760 121.872 120.200 -0.147 0.000 2.652 165 E HA 0.312 4.663 4.350 0.002 0.000 0.255 165 E C 1.436 177.928 176.600 -0.180 0.000 0.952 165 E CA 1.917 58.210 56.400 -0.178 0.000 0.947 165 E CB -0.313 29.316 29.700 -0.119 0.000 0.912 165 E HN 0.958 nan 8.360 nan 0.000 0.489 166 G N 3.550 112.195 108.800 -0.258 0.000 2.268 166 G HA2 -0.320 3.641 3.960 0.002 0.000 0.240 166 G HA3 -0.320 3.641 3.960 0.002 0.000 0.240 166 G C 0.148 174.963 174.900 -0.142 0.000 1.010 166 G CA 0.372 45.373 45.100 -0.165 0.000 0.618 166 G HN 0.647 nan 8.290 nan 0.000 0.516 167 Q N 0.869 120.540 119.800 -0.214 0.000 2.462 167 Q HA 0.680 5.021 4.340 0.002 0.000 0.247 167 Q C -0.442 175.449 176.000 -0.182 0.000 1.044 167 Q CA -0.900 54.840 55.803 -0.105 0.000 0.803 167 Q CB -0.217 28.482 28.738 -0.065 0.000 1.190 167 Q HN 0.206 nan 8.270 nan 0.000 0.507 168 F N 3.566 123.519 119.950 0.005 0.000 2.484 168 F HA 0.357 4.885 4.527 0.002 0.000 0.360 168 F C 0.517 176.259 175.800 -0.096 0.000 1.101 168 F CA 0.211 58.204 58.000 -0.012 0.000 1.251 168 F CB 0.633 39.686 39.000 0.088 0.000 1.132 168 F HN 0.332 nan 8.300 nan 0.000 0.570 169 M N 2.906 122.511 119.600 0.009 0.000 2.619 169 M HA 0.340 4.821 4.480 0.002 0.000 0.297 169 M C -1.017 175.225 176.300 -0.097 0.000 1.229 169 M CA -1.053 54.205 55.300 -0.070 0.000 0.860 169 M CB 1.827 34.428 32.600 0.001 0.000 1.741 169 M HN 0.418 nan 8.290 nan 0.000 0.462 170 Y N -0.081 120.282 120.300 0.104 0.000 2.336 170 Y HA 0.186 4.738 4.550 0.003 0.000 0.331 170 Y C 1.696 177.641 175.900 0.076 0.000 1.211 170 Y CA -0.517 57.635 58.100 0.086 0.000 1.346 170 Y CB 0.551 39.055 38.460 0.074 0.000 1.271 170 Y HN 0.535 nan 8.280 nan 0.000 0.538 171 V N -1.450 118.607 119.914 0.238 0.000 2.720 171 V HA -0.211 3.910 4.120 0.002 0.000 0.256 171 V C 1.281 177.449 176.094 0.124 0.000 1.082 171 V CA 2.096 64.498 62.300 0.169 0.000 1.101 171 V CB -1.338 30.593 31.823 0.180 0.000 0.693 171 V HN 0.962 nan 8.190 nan 0.000 0.479 172 T N -2.224 112.411 114.554 0.135 0.000 3.107 172 T HA 0.547 4.898 4.350 0.002 0.000 0.249 172 T C 0.952 175.710 174.700 0.096 0.000 1.096 172 T CA 0.454 62.602 62.100 0.081 0.000 1.012 172 T CB -0.257 68.633 68.868 0.037 0.000 0.977 172 T HN 1.820 nan 8.240 nan 0.000 0.527 173 G N -0.647 108.244 108.800 0.152 0.000 2.742 173 G HA2 0.472 4.434 3.960 0.002 0.000 0.686 173 G HA3 0.472 4.434 3.960 0.002 0.000 0.686 173 G C -0.063 174.974 174.900 0.229 0.000 1.220 173 G CA -0.554 44.633 45.100 0.146 0.000 0.783 173 G HN 1.750 nan 8.290 nan 0.000 0.646 174 G N 0.384 109.300 108.800 0.194 0.000 2.712 174 G HA2 0.308 4.269 3.960 0.002 0.000 0.686 174 G HA3 0.308 4.269 3.960 0.002 0.000 0.686 174 G C -0.156 174.874 174.900 0.217 0.000 1.181 174 G CA 0.014 45.255 45.100 0.236 0.000 0.762 174 G HN 1.113 nan 8.290 nan 0.000 0.641 175 R N 0.041 120.629 120.500 0.148 0.000 2.490 175 R HA 0.395 4.736 4.340 0.002 0.000 0.280 175 R C 0.837 177.144 176.300 0.012 0.000 1.077 175 R CA -0.748 55.388 56.100 0.061 0.000 1.065 175 R CB 0.904 31.250 30.300 0.077 0.000 1.003 175 R HN 0.653 nan 8.270 nan 0.000 0.470 176 L N 2.613 123.735 121.223 -0.168 0.000 2.525 176 L HA -0.063 4.278 4.340 0.002 0.000 0.278 176 L C 0.920 177.849 176.870 0.098 0.000 1.218 176 L CA 1.167 55.862 54.840 -0.242 0.000 0.878 176 L CB 0.831 42.846 42.059 -0.073 0.000 1.127 176 L HN 0.891 nan 8.230 nan 0.000 0.492 177 T N 1.932 116.644 114.554 0.263 0.000 3.330 177 T HA 0.150 4.501 4.350 0.002 0.000 0.185 177 T C 0.388 175.208 174.700 0.200 0.000 0.874 177 T CA 0.092 62.333 62.100 0.236 0.000 1.268 177 T CB -0.820 68.209 68.868 0.268 0.000 1.866 177 T HN 0.411 nan 8.240 nan 0.000 0.395 178 Y N 3.706 124.095 120.300 0.148 0.000 2.712 178 Y HA 0.373 4.925 4.550 0.004 0.000 0.333 178 Y C 0.087 175.969 175.900 -0.031 0.000 1.225 178 Y CA 0.283 58.411 58.100 0.048 0.000 1.499 178 Y CB 0.311 38.809 38.460 0.064 0.000 1.288 178 Y HN 0.753 nan 8.280 nan 0.000 0.575 179 S N 3.363 118.325 115.700 -1.231 0.000 2.607 179 S HA 0.412 4.883 4.470 0.002 0.000 0.273 179 S C -1.107 172.270 174.600 -2.038 0.000 1.148 179 S CA -1.039 56.185 58.200 -1.626 0.000 0.833 179 S CB 1.838 64.520 63.200 -0.863 0.000 1.130 179 S HN 0.718 nan 8.310 nan 0.000 0.470 180 N N -0.178 116.927 118.700 -2.658 0.000 2.628 180 N HA 0.306 5.047 4.740 0.002 0.000 0.299 180 N C -1.741 173.051 175.510 -1.197 0.000 1.834 180 N CA -0.503 51.538 53.050 -1.683 0.000 0.871 180 N CB 0.130 37.728 38.487 -1.482 0.000 1.377 180 N HN 0.712 nan 8.380 nan 0.000 0.493 181 W N 1.892 122.792 121.300 -0.667 0.000 2.193 181 W HA 0.185 4.846 4.660 0.003 0.000 0.338 181 W C 1.004 177.408 176.519 -0.193 0.000 1.310 181 W CA -0.432 56.747 57.345 -0.276 0.000 1.243 181 W CB 0.669 30.009 29.460 -0.200 0.000 1.165 181 W HN -0.132 nan 8.180 nan 0.000 0.566 182 K N 2.221 122.736 120.400 0.191 0.000 2.180 182 K HA 0.062 4.383 4.320 0.002 0.000 0.251 182 K C 0.298 176.941 176.600 0.072 0.000 1.014 182 K CA -0.730 55.608 56.287 0.086 0.000 0.913 182 K CB 0.391 32.942 32.500 0.085 0.000 1.008 182 K HN 0.327 nan 8.250 nan 0.000 0.490 183 K N 1.670 122.087 120.400 0.027 0.000 2.489 183 K HA -0.159 4.162 4.320 0.002 0.000 0.278 183 K C -0.550 176.050 176.600 -0.001 0.000 1.000 183 K CA 0.636 56.928 56.287 0.007 0.000 1.012 183 K CB 0.225 32.724 32.500 -0.001 0.000 0.903 183 K HN 0.616 nan 8.250 nan 0.000 0.485 184 D N 1.204 121.590 120.400 -0.023 0.000 3.090 184 D HA -0.144 4.497 4.640 0.002 0.000 0.215 184 D C -0.744 175.516 176.300 -0.068 0.000 1.140 184 D CA 1.105 55.082 54.000 -0.039 0.000 0.937 184 D CB -0.351 40.439 40.800 -0.017 0.000 1.108 184 D HN 0.593 nan 8.370 nan 0.000 0.420 185 E N 0.150 120.292 120.200 -0.096 0.000 2.277 185 E HA 0.442 4.793 4.350 0.002 0.000 0.266 185 E C -2.259 173.991 176.600 -0.583 0.000 0.901 185 E CA -1.559 54.720 56.400 -0.202 0.000 0.782 185 E CB 2.230 31.933 29.700 0.005 0.000 1.228 185 E HN -0.011 nan 8.360 nan 0.000 0.424 186 P HA 0.156 nan 4.420 nan 0.000 0.274 186 P C -0.046 177.076 177.300 -0.297 0.000 1.231 186 P CA -0.178 62.479 63.100 -0.738 0.000 0.790 186 P CB 0.811 31.894 31.700 -1.027 0.000 0.951 187 N N -0.160 118.469 118.700 -0.118 0.000 2.143 187 N HA -0.009 4.732 4.740 0.002 0.000 0.229 187 N C -0.011 175.505 175.510 0.010 0.000 1.294 187 N CA -0.176 52.849 53.050 -0.041 0.000 0.883 187 N CB -0.868 37.623 38.487 0.005 0.000 1.148 187 N HN 0.278 nan 8.380 nan 0.000 0.511 188 D N 1.235 121.656 120.400 0.035 0.000 2.720 188 D HA -0.290 4.351 4.640 0.002 0.000 0.229 188 D C -0.433 175.896 176.300 0.049 0.000 1.198 188 D CA 0.699 54.726 54.000 0.044 0.000 0.639 188 D CB -1.408 39.389 40.800 -0.005 0.000 1.003 188 D HN 0.497 nan 8.370 nan 0.000 0.411 189 H N 0.212 119.283 119.070 0.002 0.000 2.871 189 H HA 0.375 4.932 4.556 0.002 0.000 0.355 189 H C 1.595 176.927 175.328 0.007 0.000 1.092 189 H CA 1.783 57.833 56.048 0.002 0.000 1.420 189 H CB 0.368 30.135 29.762 0.007 0.000 1.400 189 H HN 0.544 nan 8.280 nan 0.000 0.604 190 G N 2.909 111.395 108.800 -0.524 0.000 2.574 190 G HA2 -0.392 3.569 3.960 0.002 0.000 0.286 190 G HA3 -0.392 3.569 3.960 0.002 0.000 0.286 190 G C 1.210 176.065 174.900 -0.076 0.000 1.212 190 G CA 1.525 46.500 45.100 -0.208 0.000 0.979 190 G HN 0.970 nan 8.290 nan 0.000 0.557 191 S N 0.528 116.225 115.700 -0.004 0.000 2.507 191 S HA 0.415 4.886 4.470 0.002 0.000 0.235 191 S C 1.495 176.096 174.600 0.002 0.000 0.988 191 S CA 1.277 59.475 58.200 -0.003 0.000 0.944 191 S CB -0.280 62.929 63.200 0.015 0.000 0.762 191 S HN 2.723 nan 8.310 nan 0.000 0.526 192 G N -0.266 108.546 108.800 0.020 0.000 2.348 192 G HA2 0.290 4.251 3.960 0.002 0.000 0.606 192 G HA3 0.290 4.251 3.960 0.002 0.000 0.606 192 G C -1.796 173.137 174.900 0.055 0.000 1.466 192 G CA -1.073 44.040 45.100 0.021 0.000 0.950 192 G HN 0.216 nan 8.290 nan 0.000 0.657 193 E N 0.326 120.559 120.200 0.056 0.000 2.302 193 E HA 0.392 4.743 4.350 0.002 0.000 0.263 193 E C -0.948 175.699 176.600 0.079 0.000 0.897 193 E CA -0.725 55.727 56.400 0.087 0.000 0.809 193 E CB 1.860 31.633 29.700 0.122 0.000 1.270 193 E HN 0.345 nan 8.360 nan 0.000 0.410 194 D N 0.989 121.414 120.400 0.042 0.000 2.433 194 D HA 0.126 4.767 4.640 0.002 0.000 0.211 194 D C 0.047 176.358 176.300 0.018 0.000 1.114 194 D CA 0.176 54.166 54.000 -0.016 0.000 0.837 194 D CB 0.436 41.181 40.800 -0.092 0.000 0.984 194 D HN 0.233 nan 8.370 nan 0.000 0.505 195 c N -0.043 118.577 118.600 0.033 0.000 2.451 195 c HA 0.752 5.323 4.570 0.002 0.000 0.391 195 c C 0.037 174.190 174.090 0.106 0.000 1.286 195 c CA -0.612 55.667 56.329 -0.083 0.000 1.935 195 c CB 2.095 44.450 42.510 -0.259 0.000 2.188 195 c HN -0.087 nan 8.230 nan 0.000 0.523 196 V N 1.143 121.069 119.914 0.020 0.000 2.760 196 V HA 0.644 4.765 4.120 0.002 0.000 0.309 196 V C -0.195 175.803 176.094 -0.160 0.000 1.077 196 V CA -0.304 61.962 62.300 -0.057 0.000 0.910 196 V CB 2.025 33.695 31.823 -0.255 0.000 1.008 196 V HN 1.040 nan 8.190 nan 0.000 0.424 197 T N 1.896 116.292 114.554 -0.263 0.000 2.863 197 T HA 0.741 5.093 4.350 0.002 0.000 0.285 197 T C -0.544 173.966 174.700 -0.315 0.000 1.009 197 T CA -0.512 61.349 62.100 -0.399 0.000 0.989 197 T CB 1.976 70.446 68.868 -0.665 0.000 1.004 197 T HN 0.645 nan 8.240 nan 0.000 0.455 198 I N 4.383 124.777 120.570 -0.294 0.000 2.342 198 I HA 0.519 4.691 4.170 0.002 0.000 0.291 198 I C 0.345 176.414 176.117 -0.079 0.000 1.010 198 I CA -0.594 60.621 61.300 -0.142 0.000 1.308 198 I CB 0.581 38.502 38.000 -0.133 0.000 1.400 198 I HN 0.780 nan 8.210 nan 0.000 0.488 199 V N 3.737 123.648 119.914 -0.005 0.000 7.024 199 V HA 0.431 4.552 4.120 0.002 0.000 0.231 199 V C 1.002 177.104 176.094 0.015 0.000 1.639 199 V CA 0.130 62.425 62.300 -0.009 0.000 0.732 199 V CB -0.451 31.366 31.823 -0.008 0.000 1.808 199 V HN 0.624 nan 8.190 nan 0.000 0.333 200 D N 1.716 122.126 120.400 0.017 0.000 2.119 200 D HA -0.097 4.544 4.640 0.002 0.000 0.199 200 D C 1.099 177.409 176.300 0.017 0.000 0.987 200 D CA 2.373 56.382 54.000 0.016 0.000 0.858 200 D CB -0.672 40.135 40.800 0.012 0.000 1.008 200 D HN 0.685 nan 8.370 nan 0.000 0.450 201 N N -0.314 118.395 118.700 0.015 0.000 2.597 201 N HA 0.377 5.118 4.740 0.002 0.000 0.269 201 N C 0.710 176.228 175.510 0.015 0.000 1.204 201 N CA 0.511 53.567 53.050 0.010 0.000 0.947 201 N CB 0.688 39.176 38.487 0.002 0.000 1.258 201 N HN 0.307 nan 8.380 nan 0.000 0.508 202 G N -0.489 108.331 108.800 0.034 0.000 2.162 202 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 202 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 202 G C 0.078 175.041 174.900 0.106 0.000 0.976 202 G CA -0.091 45.048 45.100 0.065 0.000 0.655 202 G HN 0.359 nan 8.290 nan 0.000 0.533 203 L N -0.822 120.437 121.223 0.060 0.000 2.472 203 L HA 0.494 4.835 4.340 0.002 0.000 0.260 203 L C 0.720 177.726 176.870 0.227 0.000 1.209 203 L CA -0.569 54.289 54.840 0.030 0.000 0.817 203 L CB 0.273 42.337 42.059 0.009 0.000 1.106 203 L HN 0.133 nan 8.230 nan 0.000 0.479 204 W N 0.705 121.922 121.300 -0.137 0.000 2.627 204 W HA 0.441 5.102 4.660 0.001 0.000 0.339 204 W C -0.245 176.328 176.519 0.089 0.000 1.058 204 W CA -1.053 56.192 57.345 -0.166 0.000 1.223 204 W CB 0.810 29.927 29.460 -0.571 0.000 1.389 204 W HN 0.310 nan 8.180 nan 0.000 0.541 205 N N 1.608 120.494 118.700 0.309 0.000 2.287 205 N HA 0.195 4.936 4.740 0.002 0.000 0.289 205 N C -1.433 174.228 175.510 0.252 0.000 1.066 205 N CA -0.480 52.738 53.050 0.279 0.000 0.841 205 N CB 1.356 39.904 38.487 0.101 0.000 1.599 205 N HN 0.330 nan 8.380 nan 0.000 0.476 206 D N 2.405 122.959 120.400 0.257 0.000 2.345 206 D HA 0.385 5.026 4.640 0.002 0.000 0.247 206 D C -0.241 176.134 176.300 0.126 0.000 1.108 206 D CA -0.080 54.047 54.000 0.212 0.000 0.894 206 D CB 1.192 42.127 40.800 0.223 0.000 1.203 206 D HN 0.463 nan 8.370 nan 0.000 0.430 207 I N -0.151 120.492 120.570 0.121 0.000 3.191 207 I HA 0.280 4.451 4.170 0.002 0.000 0.313 207 I C -0.705 175.508 176.117 0.160 0.000 1.193 207 I CA -0.794 60.570 61.300 0.108 0.000 0.968 207 I CB 2.234 40.250 38.000 0.027 0.000 1.262 207 I HN 0.429 nan 8.210 nan 0.000 0.456 208 S N 2.100 117.902 115.700 0.171 0.000 2.549 208 S HA 0.060 4.531 4.470 0.002 0.000 0.286 208 S C 1.141 175.890 174.600 0.249 0.000 1.314 208 S CA -0.156 58.145 58.200 0.168 0.000 1.062 208 S CB 0.201 63.492 63.200 0.151 0.000 0.865 208 S HN 0.738 nan 8.310 nan 0.000 0.498 209 c N 4.135 122.821 118.600 0.143 0.000 2.432 209 c HA 0.008 4.579 4.570 0.002 0.000 0.282 209 c C 2.505 176.692 174.090 0.163 0.000 1.388 209 c CA 0.175 56.549 56.329 0.076 0.000 1.777 209 c CB -1.393 41.105 42.510 -0.020 0.000 1.882 209 c HN 0.860 nan 8.230 nan 0.000 0.520 210 Q N 1.026 120.929 119.800 0.172 0.000 2.311 210 Q HA 0.249 4.591 4.340 0.002 0.000 0.203 210 Q C 1.190 177.317 176.000 0.211 0.000 0.954 210 Q CA 0.631 56.528 55.803 0.156 0.000 0.885 210 Q CB -0.378 28.423 28.738 0.106 0.000 0.963 210 Q HN 0.698 nan 8.270 nan 0.000 0.471 211 A N 0.005 123.008 122.820 0.305 0.000 2.406 211 A HA 0.395 4.716 4.320 0.002 0.000 0.243 211 A C -0.070 177.714 177.584 0.333 0.000 1.082 211 A CA -0.262 51.933 52.037 0.263 0.000 0.786 211 A CB 0.482 19.657 19.000 0.291 0.000 1.029 211 A HN 0.138 nan 8.150 nan 0.000 0.495 212 S N 1.371 117.092 115.700 0.036 0.000 2.429 212 S HA 0.549 5.021 4.470 0.002 0.000 0.302 212 S C -0.480 173.906 174.600 -0.358 0.000 1.115 212 S CA -0.430 57.785 58.200 0.024 0.000 1.095 212 S CB 0.142 63.337 63.200 -0.008 0.000 0.987 212 S HN 0.689 nan 8.310 nan 0.000 0.474 213 H N 0.508 119.580 119.070 0.004 0.000 2.949 213 H HA 0.337 4.894 4.556 0.002 0.000 0.356 213 H C -0.207 175.109 175.328 -0.021 0.000 1.212 213 H CA -0.675 55.242 56.048 -0.219 0.000 1.136 213 H CB 1.352 30.633 29.762 -0.801 0.000 1.869 213 H HN 0.389 nan 8.280 nan 0.000 0.556 214 T N 1.385 115.993 114.554 0.091 0.000 2.908 214 T HA 0.199 4.550 4.350 0.002 0.000 0.301 214 T C 0.459 175.241 174.700 0.136 0.000 1.019 214 T CA -0.156 62.005 62.100 0.101 0.000 1.152 214 T CB 0.094 69.011 68.868 0.081 0.000 0.966 214 T HN 0.547 nan 8.240 nan 0.000 0.540 215 A N 3.827 126.719 122.820 0.119 0.000 2.302 215 A HA 0.552 4.873 4.320 0.002 0.000 0.295 215 A C -0.196 177.421 177.584 0.055 0.000 1.235 215 A CA -0.559 51.543 52.037 0.108 0.000 0.876 215 A CB 0.142 19.189 19.000 0.079 0.000 1.133 215 A HN 0.686 nan 8.150 nan 0.000 0.533 216 V N 2.948 122.895 119.914 0.056 0.000 2.483 216 V HA 0.307 4.428 4.120 0.002 0.000 0.297 216 V C -0.168 175.941 176.094 0.024 0.000 1.027 216 V CA -0.660 61.662 62.300 0.036 0.000 0.855 216 V CB 1.165 32.994 31.823 0.010 0.000 0.995 216 V HN 1.001 nan 8.190 nan 0.000 0.424 217 c N 3.941 122.553 118.600 0.020 0.000 2.397 217 c HA 0.766 5.337 4.570 0.002 0.000 0.343 217 c C 0.238 174.213 174.090 -0.192 0.000 1.188 217 c CA -0.674 55.567 56.329 -0.147 0.000 1.992 217 c CB 1.076 43.440 42.510 -0.244 0.000 2.358 217 c HN 1.025 nan 8.230 nan 0.000 0.518 218 E N 0.679 120.619 120.200 -0.433 0.000 2.256 218 E HA 0.749 5.100 4.350 0.002 0.000 0.267 218 E C -1.828 174.178 176.600 -0.989 0.000 0.892 218 E CA -0.393 55.756 56.400 -0.418 0.000 0.775 218 E CB 1.248 30.939 29.700 -0.014 0.000 1.207 218 E HN 0.499 nan 8.360 nan 0.000 0.420 219 F N 1.082 120.665 119.950 -0.611 0.000 2.551 219 F HA 0.416 4.943 4.527 0.001 0.000 0.316 219 F C -2.229 173.335 175.800 -0.393 0.000 1.089 219 F CA -2.570 55.084 58.000 -0.578 0.000 0.915 219 F CB 1.928 40.295 39.000 -1.055 0.000 1.186 219 F HN 0.344 nan 8.300 nan 0.000 0.456 220 P HA 0.033 nan 4.420 nan 0.000 0.266 220 P C -0.489 176.854 177.300 0.072 0.000 1.186 220 P CA 0.166 63.272 63.100 0.009 0.000 0.767 220 P CB 0.437 32.161 31.700 0.039 0.000 0.820 221 A N 0.000 122.842 122.820 0.037 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.071 52.037 0.057 0.000 0.836 221 A CB 0.000 19.014 19.000 0.023 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486