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 1bch_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 1.789 122.358 120.570 -0.002 0.000 2.163 74 I HA -0.228 3.943 4.170 0.000 0.000 0.243 74 I C 2.157 178.273 176.117 -0.002 0.000 1.085 74 I CA 2.323 63.622 61.300 -0.002 0.000 1.347 74 I CB -1.545 36.454 38.000 -0.001 0.000 1.044 74 I HN 0.537 nan 8.210 nan 0.000 0.408 75 E N 0.178 120.377 120.200 -0.002 0.000 2.152 75 E HA -0.112 4.238 4.350 0.000 0.000 0.192 75 E C 2.347 178.946 176.600 -0.002 0.000 0.983 75 E CA 0.757 57.156 56.400 -0.002 0.000 0.818 75 E CB 0.006 29.705 29.700 -0.002 0.000 0.758 75 E HN 0.270 nan 8.360 nan 0.000 0.467 76 V N 1.526 121.439 119.914 -0.002 0.000 2.358 76 V HA -0.232 3.888 4.120 0.000 0.000 0.246 76 V C 2.049 178.141 176.094 -0.003 0.000 1.047 76 V CA 1.629 63.928 62.300 -0.002 0.000 1.035 76 V CB -0.309 31.512 31.823 -0.002 0.000 0.658 76 V HN 0.170 nan 8.190 nan 0.000 0.452 77 K N -0.432 119.967 120.400 -0.002 0.000 2.097 77 K HA -0.145 4.175 4.320 0.000 0.000 0.205 77 K C 2.087 178.686 176.600 -0.003 0.000 1.050 77 K CA 1.134 57.420 56.287 -0.002 0.000 0.938 77 K CB -0.299 32.200 32.500 -0.002 0.000 0.718 77 K HN 0.227 nan 8.250 nan 0.000 0.442 78 L N 1.032 122.253 121.223 -0.002 0.000 2.056 78 L HA -0.112 4.228 4.340 0.000 0.000 0.207 78 L C 2.201 179.069 176.870 -0.003 0.000 1.078 78 L CA 1.649 56.488 54.840 -0.002 0.000 0.749 78 L CB -0.617 41.441 42.059 -0.002 0.000 0.901 78 L HN 0.105 nan 8.230 nan 0.000 0.433 79 A N -0.790 122.028 122.820 -0.003 0.000 1.969 79 A HA -0.245 4.075 4.320 0.000 0.000 0.218 79 A C 2.152 179.734 177.584 -0.003 0.000 1.169 79 A CA 1.754 53.789 52.037 -0.003 0.000 0.635 79 A CB -0.874 18.124 19.000 -0.003 0.000 0.810 79 A HN 0.597 nan 8.150 nan 0.000 0.445 80 N N -0.375 118.323 118.700 -0.003 0.000 2.106 80 N HA -0.105 4.635 4.740 0.000 0.000 0.188 80 N C 1.743 177.250 175.510 -0.004 0.000 1.029 80 N CA 1.983 55.031 53.050 -0.004 0.000 0.848 80 N CB -0.346 38.139 38.487 -0.004 0.000 1.007 80 N HN 0.477 nan 8.380 nan 0.000 0.423 81 M N 0.126 119.724 119.600 -0.004 0.000 2.213 81 M HA -0.138 4.343 4.480 0.000 0.000 0.263 81 M C 2.067 178.365 176.300 -0.004 0.000 1.062 81 M CA 1.282 56.580 55.300 -0.004 0.000 1.105 81 M CB -0.317 32.281 32.600 -0.003 0.000 1.385 81 M HN 0.358 nan 8.290 nan 0.000 0.417 82 E N 0.774 120.972 120.200 -0.004 0.000 2.077 82 E HA -0.190 4.160 4.350 0.000 0.000 0.193 82 E C 1.959 178.557 176.600 -0.005 0.000 0.989 82 E CA 1.367 57.765 56.400 -0.004 0.000 0.800 82 E CB 0.049 29.747 29.700 -0.004 0.000 0.746 82 E HN 0.477 nan 8.360 nan 0.000 0.452 83 A N 1.269 124.086 122.820 -0.005 0.000 1.930 83 A HA -0.172 4.148 4.320 0.000 0.000 0.217 83 A C 2.006 179.586 177.584 -0.006 0.000 1.175 83 A CA 1.337 53.371 52.037 -0.005 0.000 0.627 83 A CB -0.391 18.606 19.000 -0.005 0.000 0.815 83 A HN 0.240 nan 8.150 nan 0.000 0.443 84 E N 0.060 120.257 120.200 -0.006 0.000 2.077 84 E HA -0.162 4.188 4.350 0.000 0.000 0.193 84 E C 2.013 178.610 176.600 -0.006 0.000 0.989 84 E CA 1.161 57.558 56.400 -0.006 0.000 0.800 84 E CB -0.411 29.285 29.700 -0.005 0.000 0.746 84 E HN 0.725 nan 8.360 nan 0.000 0.452 85 I N 1.858 122.425 120.570 -0.006 0.000 2.142 85 I HA -0.286 3.884 4.170 0.000 0.000 0.240 85 I C 2.024 178.137 176.117 -0.006 0.000 1.078 85 I CA 0.958 62.254 61.300 -0.006 0.000 1.343 85 I CB -0.355 37.642 38.000 -0.005 0.000 1.046 85 I HN 0.043 nan 8.210 nan 0.000 0.405 86 N N 0.330 119.026 118.700 -0.006 0.000 2.166 86 N HA -0.143 4.597 4.740 0.000 0.000 0.186 86 N C 1.826 177.330 175.510 -0.009 0.000 1.019 86 N CA 1.753 54.799 53.050 -0.007 0.000 0.856 86 N CB -0.641 37.841 38.487 -0.007 0.000 0.993 86 N HN 0.335 nan 8.380 nan 0.000 0.426 87 T N 1.898 116.447 114.554 -0.009 0.000 2.746 87 T HA 0.020 4.371 4.350 0.000 0.000 0.267 87 T C 2.141 176.835 174.700 -0.010 0.000 1.039 87 T CA 0.581 62.675 62.100 -0.010 0.000 1.142 87 T CB -0.163 68.699 68.868 -0.009 0.000 0.866 87 T HN 0.143 nan 8.240 nan 0.000 0.444 88 L N 0.355 121.573 121.223 -0.009 0.000 2.093 88 L HA -0.078 4.263 4.340 0.000 0.000 0.208 88 L C 2.606 179.470 176.870 -0.010 0.000 1.085 88 L CA 1.289 56.123 54.840 -0.010 0.000 0.755 88 L CB -0.412 41.642 42.059 -0.008 0.000 0.904 88 L HN 0.228 nan 8.230 nan 0.000 0.435 89 K N -0.366 120.028 120.400 -0.010 0.000 2.026 89 K HA -0.125 4.195 4.320 0.000 0.000 0.208 89 K C 2.271 178.864 176.600 -0.012 0.000 1.048 89 K CA 1.687 57.968 56.287 -0.010 0.000 0.929 89 K CB -0.175 32.320 32.500 -0.008 0.000 0.713 89 K HN 0.149 nan 8.250 nan 0.000 0.439 90 S N 1.117 116.809 115.700 -0.013 0.000 2.383 90 S HA -0.086 4.384 4.470 0.000 0.000 0.227 90 S C 1.691 176.281 174.600 -0.018 0.000 1.026 90 S CA 1.112 59.302 58.200 -0.016 0.000 0.981 90 S CB -0.046 63.144 63.200 -0.017 0.000 0.818 90 S HN 0.261 nan 8.310 nan 0.000 0.472 91 K N 0.672 121.062 120.400 -0.016 0.000 2.097 91 K HA -0.020 4.301 4.320 0.000 0.000 0.205 91 K C 2.049 178.640 176.600 -0.016 0.000 1.050 91 K CA 0.871 57.148 56.287 -0.016 0.000 0.938 91 K CB -0.335 32.156 32.500 -0.014 0.000 0.718 91 K HN 0.202 nan 8.250 nan 0.000 0.442 92 L N 2.002 123.216 121.223 -0.015 0.000 2.141 92 L HA -0.110 4.230 4.340 0.000 0.000 0.209 92 L C 1.749 178.609 176.870 -0.017 0.000 1.094 92 L CA 1.708 56.539 54.840 -0.016 0.000 0.763 92 L CB -0.251 41.799 42.059 -0.015 0.000 0.908 92 L HN 0.115 nan 8.230 nan 0.000 0.437 93 E N -0.725 119.464 120.200 -0.018 0.000 2.077 93 E HA -0.246 4.105 4.350 0.000 0.000 0.193 93 E C 2.082 178.667 176.600 -0.026 0.000 0.989 93 E CA 1.367 57.755 56.400 -0.021 0.000 0.800 93 E CB -0.307 29.380 29.700 -0.021 0.000 0.746 93 E HN 0.420 nan 8.360 nan 0.000 0.452 94 L N 0.980 122.187 121.223 -0.026 0.000 2.046 94 L HA -0.139 4.201 4.340 0.000 0.000 0.208 94 L C 2.175 179.033 176.870 -0.021 0.000 1.077 94 L CA 1.929 56.750 54.840 -0.032 0.000 0.747 94 L CB -0.781 41.259 42.059 -0.032 0.000 0.896 94 L HN -0.001 nan 8.230 nan 0.000 0.432 95 T N -0.069 114.478 114.554 -0.011 0.000 2.720 95 T HA -0.185 4.165 4.350 0.000 0.000 0.268 95 T C 1.716 176.430 174.700 0.023 0.000 1.037 95 T CA 2.055 64.157 62.100 0.004 0.000 1.144 95 T CB -0.514 68.351 68.868 -0.006 0.000 0.864 95 T HN 0.529 nan 8.240 nan 0.000 0.444 96 N N 0.347 119.050 118.700 0.005 0.000 2.142 96 N HA -0.044 4.697 4.740 0.000 0.000 0.186 96 N C 2.018 177.529 175.510 0.001 0.000 1.023 96 N CA 0.809 53.866 53.050 0.013 0.000 0.852 96 N CB 0.006 38.483 38.487 -0.017 0.000 0.998 96 N HN 0.348 nan 8.380 nan 0.000 0.424 97 K N 0.677 121.060 120.400 -0.028 0.000 2.026 97 K HA -0.145 4.176 4.320 0.000 0.000 0.208 97 K C 2.008 178.592 176.600 -0.027 0.000 1.048 97 K CA 0.895 57.149 56.287 -0.055 0.000 0.929 97 K CB -0.284 32.175 32.500 -0.068 0.000 0.713 97 K HN 0.093 nan 8.250 nan 0.000 0.439 98 L N 0.855 122.078 121.223 0.000 0.000 2.046 98 L HA -0.205 4.135 4.340 0.000 0.000 0.208 98 L C 2.357 179.287 176.870 0.101 0.000 1.077 98 L CA 2.002 56.872 54.840 0.050 0.000 0.747 98 L CB -0.729 41.351 42.059 0.036 0.000 0.896 98 L HN 0.242 nan 8.230 nan 0.000 0.432 99 H N -0.293 118.779 119.070 0.003 0.000 2.319 99 H HA -0.099 4.457 4.556 0.000 0.000 0.299 99 H C 2.049 177.358 175.328 -0.032 0.000 1.092 99 H CA 1.962 58.010 56.048 -0.000 0.000 1.302 99 H CB -0.286 29.466 29.762 -0.016 0.000 1.373 99 H HN 0.423 nan 8.280 nan 0.000 0.497 100 A N 0.156 122.811 122.820 -0.276 0.000 1.883 100 A HA -0.169 4.151 4.320 0.000 0.000 0.217 100 A C 2.422 179.775 177.584 -0.385 0.000 1.186 100 A CA 1.581 53.279 52.037 -0.564 0.000 0.624 100 A CB -1.365 17.241 19.000 -0.656 0.000 0.822 100 A HN 0.579 nan 8.150 nan 0.000 0.444 101 F N 2.085 121.850 119.950 -0.308 0.000 2.095 101 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 101 F C 2.761 178.468 175.800 -0.155 0.000 1.104 101 F CA 2.237 60.117 58.000 -0.201 0.000 1.232 101 F CB -0.455 38.464 39.000 -0.135 0.000 0.987 101 F HN 0.312 nan 8.300 nan 0.000 0.475 102 S N -0.427 115.203 115.700 -0.116 0.000 2.447 102 S HA -0.146 4.324 4.470 0.000 0.000 0.233 102 S C 1.723 176.196 174.600 -0.212 0.000 1.006 102 S CA 1.017 59.111 58.200 -0.178 0.000 0.957 102 S CB -0.490 62.703 63.200 -0.012 0.000 0.773 102 S HN 0.360 nan 8.310 nan 0.000 0.507 103 M N 0.978 120.429 119.600 -0.248 0.000 2.494 103 M HA 0.275 4.755 4.480 0.000 0.000 0.232 103 M C 1.568 177.831 176.300 -0.062 0.000 1.137 103 M CA 0.653 55.867 55.300 -0.144 0.000 1.012 103 M CB -0.698 31.808 32.600 -0.157 0.000 1.567 103 M HN 0.679 nan 8.290 nan 0.000 0.486 104 G N 1.138 109.832 108.800 -0.177 0.000 2.157 104 G HA2 -0.243 3.718 3.960 0.000 0.000 0.239 104 G HA3 -0.243 3.718 3.960 0.000 0.000 0.239 104 G C 0.287 175.132 174.900 -0.093 0.000 0.982 104 G CA 0.048 45.067 45.100 -0.135 0.000 0.650 104 G HN 0.449 nan 8.290 nan 0.000 0.527 105 K N 0.959 121.252 120.400 -0.178 0.000 2.451 105 K HA 0.290 4.610 4.320 0.000 0.000 0.280 105 K C 0.228 176.767 176.600 -0.101 0.000 1.020 105 K CA 0.077 56.246 56.287 -0.197 0.000 1.008 105 K CB 0.255 32.417 32.500 -0.564 0.000 0.917 105 K HN 0.035 nan 8.250 nan 0.000 0.478 106 K N 2.089 122.465 120.400 -0.040 0.000 2.123 106 K HA 0.179 4.499 4.320 0.000 0.000 0.259 106 K C -0.347 176.249 176.600 -0.007 0.000 0.960 106 K CA -0.583 55.698 56.287 -0.010 0.000 0.872 106 K CB 1.735 34.240 32.500 0.009 0.000 1.079 106 K HN 0.562 nan 8.250 nan 0.000 0.440 107 S N 0.340 116.045 115.700 0.009 0.000 2.558 107 S HA 0.131 4.601 4.470 0.000 0.000 0.293 107 S C 1.144 175.743 174.600 -0.001 0.000 1.292 107 S CA 0.852 59.053 58.200 0.002 0.000 1.063 107 S CB 0.009 63.215 63.200 0.010 0.000 0.831 107 S HN 0.837 nan 8.310 nan 0.000 0.499 108 G N 2.587 111.383 108.800 -0.007 0.000 2.233 108 G HA2 -0.277 3.684 3.960 0.000 0.000 0.270 108 G HA3 -0.277 3.684 3.960 0.000 0.000 0.270 108 G C -0.228 174.671 174.900 -0.002 0.000 1.011 108 G CA 0.459 45.556 45.100 -0.004 0.000 0.762 108 G HN 0.619 nan 8.290 nan 0.000 0.511 109 K N 0.154 120.551 120.400 -0.005 0.000 2.468 109 K HA 0.359 4.679 4.320 0.000 0.000 0.252 109 K C 0.454 177.042 176.600 -0.021 0.000 0.932 109 K CA -1.077 55.208 56.287 -0.004 0.000 0.794 109 K CB 1.980 34.489 32.500 0.015 0.000 1.241 109 K HN 0.310 nan 8.250 nan 0.000 0.428 110 K N 2.059 122.420 120.400 -0.065 0.000 2.336 110 K HA 0.151 4.471 4.320 0.000 0.000 0.262 110 K C -0.404 176.073 176.600 -0.205 0.000 0.992 110 K CA -0.043 56.169 56.287 -0.125 0.000 0.927 110 K CB 0.229 32.584 32.500 -0.241 0.000 0.956 110 K HN 0.465 nan 8.250 nan 0.000 0.495 111 F N 0.020 119.738 119.950 -0.388 0.000 2.520 111 F HA 0.586 5.114 4.527 0.000 0.000 0.322 111 F C -1.644 173.920 175.800 -0.393 0.000 1.103 111 F CA -2.005 55.775 58.000 -0.367 0.000 0.926 111 F CB 0.820 39.752 39.000 -0.113 0.000 1.154 111 F HN 0.321 nan 8.300 nan 0.000 0.453 112 F N 3.193 123.094 119.950 -0.082 0.000 2.421 112 F HA 0.752 5.279 4.527 0.000 0.000 0.337 112 F C -0.300 175.357 175.800 -0.238 0.000 1.105 112 F CA -1.141 56.748 58.000 -0.186 0.000 1.049 112 F CB 1.849 40.802 39.000 -0.077 0.000 1.139 112 F HN 0.436 nan 8.300 nan 0.000 0.479 113 V N 1.005 120.881 119.914 -0.063 0.000 2.925 113 V HA 0.763 4.883 4.120 0.000 0.000 0.311 113 V C -0.464 175.611 176.094 -0.031 0.000 1.104 113 V CA -0.706 61.559 62.300 -0.057 0.000 0.954 113 V CB 2.134 33.905 31.823 -0.087 0.000 1.022 113 V HN 0.831 nan 8.190 nan 0.000 0.427 114 T N 0.955 115.459 114.554 -0.084 0.000 2.868 114 T HA 0.386 4.736 4.350 0.000 0.000 0.306 114 T C -0.066 174.526 174.700 -0.179 0.000 1.224 114 T CA -0.293 61.711 62.100 -0.160 0.000 1.012 114 T CB 1.701 70.383 68.868 -0.310 0.000 1.221 114 T HN 0.893 nan 8.240 nan 0.000 0.499 115 N N 1.382 120.018 118.700 -0.107 0.000 2.203 115 N HA 0.094 4.834 4.740 0.000 0.000 0.207 115 N C 0.197 175.742 175.510 0.058 0.000 1.130 115 N CA 0.107 53.155 53.050 -0.004 0.000 0.861 115 N CB -0.663 37.844 38.487 0.034 0.000 1.005 115 N HN 0.937 nan 8.380 nan 0.000 0.507 116 H N -0.832 118.263 119.070 0.042 0.000 2.820 116 H HA -0.163 4.393 4.556 0.000 0.000 0.295 116 H C -0.712 174.637 175.328 0.034 0.000 1.187 116 H CA 1.200 57.270 56.048 0.036 0.000 1.144 116 H CB -1.555 28.225 29.762 0.030 0.000 1.354 116 H HN 0.520 nan 8.280 nan 0.000 0.395 117 E N 1.010 121.269 120.200 0.099 0.000 2.191 117 E HA 0.378 4.728 4.350 0.000 0.000 0.278 117 E C -0.152 176.492 176.600 0.073 0.000 0.972 117 E CA -0.879 55.568 56.400 0.078 0.000 0.804 117 E CB 0.946 30.681 29.700 0.057 0.000 1.110 117 E HN 0.259 nan 8.360 nan 0.000 0.394 118 R N 4.036 124.571 120.500 0.058 0.000 2.349 118 R HA 0.483 4.824 4.340 0.000 0.000 0.299 118 R C -0.061 176.273 176.300 0.055 0.000 1.027 118 R CA -0.083 56.045 56.100 0.047 0.000 0.958 118 R CB 1.034 31.329 30.300 -0.008 0.000 1.047 118 R HN 0.555 nan 8.270 nan 0.000 0.468 119 M N 0.256 119.923 119.600 0.112 0.000 2.732 119 M HA 0.498 4.978 4.480 0.000 0.000 0.272 119 M C -2.975 173.471 176.300 0.244 0.000 1.203 119 M CA -2.516 52.855 55.300 0.119 0.000 0.841 119 M CB 2.291 34.939 32.600 0.080 0.000 1.685 119 M HN 0.153 nan 8.290 nan 0.000 0.492 120 P HA 0.121 nan 4.420 nan 0.000 0.269 120 P C -0.024 177.321 177.300 0.075 0.000 1.215 120 P CA -0.215 63.002 63.100 0.194 0.000 0.780 120 P CB 0.297 32.044 31.700 0.079 0.000 0.898 121 F N 2.436 122.162 119.950 -0.373 0.000 2.120 121 F HA -0.271 4.256 4.527 0.001 0.000 0.300 121 F C 2.244 177.844 175.800 -0.333 0.000 1.095 121 F CA 2.531 60.075 58.000 -0.760 0.000 1.249 121 F CB -0.847 37.568 39.000 -0.974 0.000 0.995 121 F HN 0.310 nan 8.300 nan 0.000 0.480 122 S N -0.158 115.424 115.700 -0.196 0.000 2.383 122 S HA -0.215 4.255 4.470 0.000 0.000 0.229 122 S C 1.988 176.451 174.600 -0.227 0.000 1.030 122 S CA 1.149 59.224 58.200 -0.208 0.000 1.002 122 S CB -0.530 62.627 63.200 -0.072 0.000 0.829 122 S HN 0.324 nan 8.310 nan 0.000 0.467 123 K N 1.153 121.459 120.400 -0.157 0.000 2.155 123 K HA 0.186 4.506 4.320 0.000 0.000 0.203 123 K C 2.257 178.765 176.600 -0.153 0.000 1.052 123 K CA 0.878 57.097 56.287 -0.113 0.000 0.948 123 K CB -1.083 31.391 32.500 -0.044 0.000 0.728 123 K HN 0.408 nan 8.250 nan 0.000 0.448 124 V N 1.977 121.755 119.914 -0.226 0.000 2.307 124 V HA -0.220 3.900 4.120 0.000 0.000 0.245 124 V C 2.299 178.199 176.094 -0.323 0.000 1.045 124 V CA 1.656 63.817 62.300 -0.231 0.000 1.024 124 V CB -0.377 31.306 31.823 -0.233 0.000 0.651 124 V HN 0.310 nan 8.190 nan 0.000 0.449 125 K N 0.253 120.335 120.400 -0.530 0.000 2.057 125 K HA -0.154 4.166 4.320 0.000 0.000 0.207 125 K C 2.330 178.788 176.600 -0.236 0.000 1.049 125 K CA 1.538 57.568 56.287 -0.429 0.000 0.931 125 K CB -0.448 31.750 32.500 -0.503 0.000 0.714 125 K HN 0.472 nan 8.250 nan 0.000 0.440 126 A N 1.549 124.251 122.820 -0.197 0.000 1.877 126 A HA -0.170 4.150 4.320 0.000 0.000 0.216 126 A C 2.119 179.649 177.584 -0.089 0.000 1.186 126 A CA 1.232 53.198 52.037 -0.118 0.000 0.620 126 A CB -0.572 18.371 19.000 -0.094 0.000 0.822 126 A HN 0.235 nan 8.150 nan 0.000 0.443 127 L N -0.100 121.069 121.223 -0.090 0.000 2.017 127 L HA -0.162 4.179 4.340 0.000 0.000 0.208 127 L C 2.442 179.283 176.870 -0.049 0.000 1.073 127 L CA 2.228 57.036 54.840 -0.054 0.000 0.745 127 L CB -0.953 41.080 42.059 -0.043 0.000 0.894 127 L HN 0.474 nan 8.230 nan 0.000 0.432 128 c N -1.465 117.081 118.600 -0.090 0.000 2.435 128 c HA -0.092 4.478 4.570 0.000 0.000 0.279 128 c C 3.171 177.211 174.090 -0.084 0.000 1.321 128 c CA 1.021 57.288 56.329 -0.104 0.000 1.752 128 c CB -1.075 41.332 42.510 -0.171 0.000 1.959 128 c HN 0.726 nan 8.230 nan 0.000 0.500 129 S N 0.400 116.050 115.700 -0.083 0.000 2.368 129 S HA -0.215 4.255 4.470 0.000 0.000 0.225 129 S C 1.960 176.550 174.600 -0.016 0.000 1.030 129 S CA 1.777 59.944 58.200 -0.055 0.000 0.999 129 S CB -0.421 62.742 63.200 -0.062 0.000 0.844 129 S HN 0.740 nan 8.310 nan 0.000 0.459 130 E N 0.041 120.233 120.200 -0.014 0.000 2.209 130 E HA -0.099 4.251 4.350 0.000 0.000 0.196 130 E C 1.440 178.064 176.600 0.040 0.000 0.993 130 E CA 0.950 57.354 56.400 0.007 0.000 0.819 130 E CB -0.096 29.603 29.700 -0.001 0.000 0.745 130 E HN 0.549 nan 8.360 nan 0.000 0.477 131 L N -0.141 121.123 121.223 0.069 0.000 2.592 131 L HA 0.190 4.531 4.340 0.000 0.000 0.227 131 L C 0.228 177.245 176.870 0.247 0.000 1.127 131 L CA -0.198 54.739 54.840 0.161 0.000 0.884 131 L CB 0.255 42.465 42.059 0.251 0.000 1.065 131 L HN 0.032 nan 8.230 nan 0.000 0.457 132 R N 0.069 120.652 120.500 0.139 0.000 3.656 132 R HA -0.138 4.202 4.340 0.000 0.000 0.297 132 R C 0.039 176.432 176.300 0.154 0.000 1.166 132 R CA 0.771 56.955 56.100 0.140 0.000 0.799 132 R CB -2.206 28.190 30.300 0.161 0.000 1.285 132 R HN 0.509 nan 8.270 nan 0.000 0.477 133 G N -2.129 106.640 108.800 -0.052 0.000 3.176 133 G HA2 0.749 4.709 3.960 0.000 0.000 0.272 133 G HA3 0.749 4.709 3.960 0.000 0.000 0.272 133 G C -0.449 174.257 174.900 -0.322 0.000 1.349 133 G CA 0.159 44.973 45.100 -0.477 0.000 0.953 133 G HN 0.292 nan 8.290 nan 0.000 0.559 134 T N -3.247 111.085 114.554 -0.370 0.000 2.888 134 T HA 0.619 4.969 4.350 0.000 0.000 0.288 134 T C -0.504 174.084 174.700 -0.186 0.000 1.063 134 T CA -0.649 61.329 62.100 -0.205 0.000 1.010 134 T CB 1.416 70.209 68.868 -0.126 0.000 1.214 134 T HN 0.516 nan 8.240 nan 0.000 0.533 135 V N 1.866 121.715 119.914 -0.108 0.000 2.572 135 V HA 0.487 4.607 4.120 0.000 0.000 0.291 135 V C 1.327 177.421 176.094 0.001 0.000 1.039 135 V CA -0.517 61.748 62.300 -0.059 0.000 1.055 135 V CB 0.053 31.862 31.823 -0.023 0.000 0.969 135 V HN 1.257 nan 8.190 nan 0.000 0.482 136 A N 6.856 129.688 122.820 0.020 0.000 2.598 136 A HA 0.277 4.598 4.320 0.000 0.000 0.239 136 A C -0.175 177.422 177.584 0.021 0.000 1.032 136 A CA 0.640 52.717 52.037 0.068 0.000 0.760 136 A CB -0.378 18.599 19.000 -0.039 0.000 0.946 136 A HN 0.755 nan 8.150 nan 0.000 0.512 137 I N 4.446 125.062 120.570 0.075 0.000 2.500 137 I HA 0.283 4.453 4.170 0.000 0.000 0.286 137 I C -2.581 173.582 176.117 0.077 0.000 1.063 137 I CA -2.002 59.328 61.300 0.049 0.000 1.062 137 I CB 2.705 40.731 38.000 0.043 0.000 1.223 137 I HN 0.383 nan 8.210 nan 0.000 0.435 138 P HA 0.314 nan 4.420 nan 0.000 0.287 138 P C -0.073 177.347 177.300 0.200 0.000 1.281 138 P CA -0.580 62.602 63.100 0.136 0.000 0.781 138 P CB 0.838 32.713 31.700 0.291 0.000 0.903 139 R N 2.076 122.592 120.500 0.028 0.000 2.334 139 R HA 0.218 4.559 4.340 0.000 0.000 0.212 139 R C 0.219 176.376 176.300 -0.239 0.000 0.897 139 R CA 0.283 56.387 56.100 0.008 0.000 1.056 139 R CB -0.444 29.846 30.300 -0.016 0.000 1.046 139 R HN 0.653 nan 8.270 nan 0.000 0.513 140 N N -2.769 115.575 118.700 -0.593 0.000 3.179 140 N HA 0.225 4.965 4.740 0.000 0.000 0.250 140 N C 0.183 175.107 175.510 -0.977 0.000 1.507 140 N CA -0.082 52.402 53.050 -0.943 0.000 0.883 140 N CB 0.150 38.428 38.487 -0.348 0.000 1.435 140 N HN -0.212 nan 8.380 nan 0.000 0.532 141 A N -0.267 122.174 122.820 -0.631 0.000 1.908 141 A HA -0.234 4.086 4.320 0.000 0.000 0.218 141 A C 1.819 179.328 177.584 -0.125 0.000 1.181 141 A CA 2.152 54.059 52.037 -0.216 0.000 0.627 141 A CB -1.129 17.849 19.000 -0.036 0.000 0.818 141 A HN 0.848 nan 8.150 nan 0.000 0.445 142 E N -0.076 120.055 120.200 -0.115 0.000 2.017 142 E HA -0.247 4.103 4.350 0.000 0.000 0.193 142 E C 1.907 178.498 176.600 -0.015 0.000 0.997 142 E CA 1.523 57.897 56.400 -0.042 0.000 0.804 142 E CB -0.231 29.455 29.700 -0.024 0.000 0.757 142 E HN 0.736 nan 8.360 nan 0.000 0.448 143 E N 0.088 120.274 120.200 -0.024 0.000 2.153 143 E HA -0.215 4.135 4.350 0.000 0.000 0.194 143 E C 1.976 178.535 176.600 -0.068 0.000 0.988 143 E CA 1.111 57.539 56.400 0.047 0.000 0.811 143 E CB -0.184 29.574 29.700 0.097 0.000 0.746 143 E HN 0.252 nan 8.360 nan 0.000 0.466 144 N N 1.014 119.681 118.700 -0.055 0.000 2.120 144 N HA -0.205 4.535 4.740 0.000 0.000 0.188 144 N C 1.683 177.183 175.510 -0.018 0.000 1.024 144 N CA 1.326 54.392 53.050 0.027 0.000 0.852 144 N CB 0.065 38.664 38.487 0.186 0.000 1.003 144 N HN -0.120 nan 8.380 nan 0.000 0.424 145 K N 0.422 120.814 120.400 -0.012 0.000 2.103 145 K HA 0.150 4.470 4.320 0.000 0.000 0.204 145 K C 1.703 178.292 176.600 -0.020 0.000 1.052 145 K CA 1.244 57.526 56.287 -0.008 0.000 0.945 145 K CB -0.691 31.812 32.500 0.005 0.000 0.722 145 K HN 0.218 nan 8.250 nan 0.000 0.443 146 A N 0.887 123.701 122.820 -0.011 0.000 1.883 146 A HA -0.119 4.202 4.320 0.000 0.000 0.217 146 A C 2.254 179.787 177.584 -0.086 0.000 1.186 146 A CA 1.825 53.886 52.037 0.041 0.000 0.624 146 A CB -0.720 18.416 19.000 0.228 0.000 0.822 146 A HN 0.341 nan 8.150 nan 0.000 0.444 147 I N -0.771 119.580 120.570 -0.365 0.000 2.226 147 I HA -0.305 3.866 4.170 0.000 0.000 0.245 147 I C 2.815 178.816 176.117 -0.194 0.000 1.100 147 I CA 1.779 62.790 61.300 -0.480 0.000 1.374 147 I CB -0.438 37.182 38.000 -0.634 0.000 1.057 147 I HN 0.524 nan 8.210 nan 0.000 0.413 148 Q N 1.135 120.862 119.800 -0.121 0.000 2.096 148 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 148 Q C 2.044 178.030 176.000 -0.023 0.000 0.982 148 Q CA 1.839 57.607 55.803 -0.058 0.000 0.850 148 Q CB 0.048 28.769 28.738 -0.029 0.000 0.901 148 Q HN 0.547 nan 8.270 nan 0.000 0.422 149 E N -0.615 119.580 120.200 -0.009 0.000 2.051 149 E HA -0.163 4.187 4.350 0.000 0.000 0.192 149 E C 2.102 178.731 176.600 0.047 0.000 0.991 149 E CA 1.427 57.841 56.400 0.023 0.000 0.799 149 E CB 0.050 29.769 29.700 0.032 0.000 0.748 149 E HN 0.190 nan 8.360 nan 0.000 0.449 150 V N 1.449 121.388 119.914 0.042 0.000 2.343 150 V HA -0.267 3.854 4.120 0.000 0.000 0.247 150 V C 2.317 178.445 176.094 0.058 0.000 1.051 150 V CA 1.900 64.236 62.300 0.060 0.000 1.036 150 V CB -0.675 31.184 31.823 0.061 0.000 0.654 150 V HN 0.321 nan 8.190 nan 0.000 0.451 151 A N -1.356 121.474 122.820 0.017 0.000 1.873 151 A HA -0.207 4.113 4.320 0.000 0.000 0.215 151 A C 1.844 179.512 177.584 0.140 0.000 1.186 151 A CA 2.080 54.137 52.037 0.033 0.000 0.616 151 A CB -0.256 18.736 19.000 -0.014 0.000 0.823 151 A HN 0.583 nan 8.150 nan 0.000 0.442 152 K N -2.837 117.616 120.400 0.088 0.000 3.443 152 K HA -0.206 4.115 4.320 0.000 0.000 0.323 152 K C 0.667 177.296 176.600 0.047 0.000 0.757 152 K CA 1.814 58.145 56.287 0.073 0.000 1.417 152 K CB -1.858 30.701 32.500 0.098 0.000 1.338 152 K HN 0.605 nan 8.250 nan 0.000 0.459 153 T N -0.861 113.732 114.554 0.066 0.000 2.858 153 T HA 0.421 4.771 4.350 0.000 0.000 0.285 153 T C -0.940 173.770 174.700 0.017 0.000 1.052 153 T CA -0.038 62.088 62.100 0.044 0.000 1.009 153 T CB 1.952 70.863 68.868 0.072 0.000 1.241 153 T HN 0.166 nan 8.240 nan 0.000 0.542 154 S N 0.839 116.542 115.700 0.005 0.000 2.525 154 S HA 0.537 5.008 4.470 0.000 0.000 0.285 154 S C -0.179 174.404 174.600 -0.028 0.000 1.283 154 S CA -0.170 57.992 58.200 -0.062 0.000 1.072 154 S CB -0.874 62.270 63.200 -0.094 0.000 0.867 154 S HN 0.923 nan 8.310 nan 0.000 0.492 155 A N 4.696 127.465 122.820 -0.084 0.000 2.413 155 A HA 0.787 5.107 4.320 0.000 0.000 0.307 155 A C -0.828 176.737 177.584 -0.031 0.000 1.087 155 A CA -0.725 51.292 52.037 -0.033 0.000 0.750 155 A CB 0.571 19.564 19.000 -0.012 0.000 1.296 155 A HN 0.705 nan 8.150 nan 0.000 0.423 156 F N 0.493 120.495 119.950 0.087 0.000 2.450 156 F HA 0.462 4.989 4.527 0.000 0.000 0.339 156 F C 0.497 176.307 175.800 0.016 0.000 1.146 156 F CA 0.262 58.321 58.000 0.099 0.000 1.267 156 F CB 0.677 39.852 39.000 0.291 0.000 1.178 156 F HN 0.322 nan 8.300 nan 0.000 0.585 157 L N 1.166 122.506 121.223 0.196 0.000 2.333 157 L HA 0.476 4.817 4.340 0.000 0.000 0.269 157 L C 0.836 177.780 176.870 0.123 0.000 1.010 157 L CA -1.048 53.787 54.840 -0.010 0.000 0.818 157 L CB 1.652 43.492 42.059 -0.364 0.000 1.306 157 L HN 0.716 nan 8.230 nan 0.000 0.430 158 G N 2.901 111.775 108.800 0.124 0.000 3.353 158 G HA2 0.399 4.359 3.960 0.000 0.000 0.247 158 G HA3 0.399 4.359 3.960 0.000 0.000 0.247 158 G C -0.121 174.891 174.900 0.187 0.000 1.025 158 G CA 0.134 45.368 45.100 0.223 0.000 1.863 158 G HN 0.354 nan 8.290 nan 0.000 0.635 159 I N 0.846 121.454 120.570 0.065 0.000 2.534 159 I HA 0.481 4.651 4.170 0.000 0.000 0.288 159 I C -0.194 175.959 176.117 0.061 0.000 1.077 159 I CA -0.657 60.675 61.300 0.054 0.000 1.051 159 I CB 2.710 40.659 38.000 -0.084 0.000 1.234 159 I HN 0.209 nan 8.210 nan 0.000 0.425 160 T N 0.153 114.779 114.554 0.120 0.000 2.821 160 T HA 0.385 4.735 4.350 0.000 0.000 0.306 160 T C -1.021 173.584 174.700 -0.158 0.000 1.313 160 T CA -0.721 61.398 62.100 0.032 0.000 1.012 160 T CB 2.155 70.927 68.868 -0.159 0.000 1.298 160 T HN 0.645 nan 8.240 nan 0.000 0.502 161 D N -0.468 119.629 120.400 -0.504 0.000 2.788 161 D HA 0.183 4.824 4.640 0.000 0.000 0.289 161 D C 0.598 176.696 176.300 -0.337 0.000 1.340 161 D CA -0.436 53.163 54.000 -0.668 0.000 0.831 161 D CB 0.231 40.192 40.800 -1.399 0.000 1.103 161 D HN 0.746 nan 8.370 nan 0.000 0.476 162 E N -0.024 120.056 120.200 -0.199 0.000 2.150 162 E HA -0.078 4.272 4.350 0.000 0.000 0.193 162 E C 1.867 178.414 176.600 -0.088 0.000 0.985 162 E CA 0.706 57.036 56.400 -0.116 0.000 0.814 162 E CB 0.443 30.102 29.700 -0.068 0.000 0.752 162 E HN 0.142 nan 8.360 nan 0.000 0.466 163 V N 0.632 120.495 119.914 -0.085 0.000 2.307 163 V HA -0.114 4.007 4.120 0.000 0.000 0.245 163 V C 0.936 176.991 176.094 -0.065 0.000 1.045 163 V CA 1.368 63.634 62.300 -0.057 0.000 1.024 163 V CB 0.017 31.817 31.823 -0.038 0.000 0.651 163 V HN 0.146 nan 8.190 nan 0.000 0.449 164 T N 0.130 114.626 114.554 -0.096 0.000 3.066 164 T HA 0.285 4.635 4.350 0.000 0.000 0.318 164 T C -0.717 173.901 174.700 -0.136 0.000 0.979 164 T CA -0.471 61.576 62.100 -0.089 0.000 1.025 164 T CB 1.715 70.545 68.868 -0.063 0.000 1.002 164 T HN 0.290 nan 8.240 nan 0.000 0.453 165 E N 1.848 121.977 120.200 -0.118 0.000 2.608 165 E HA 0.279 4.629 4.350 0.000 0.000 0.259 165 E C 1.460 177.981 176.600 -0.133 0.000 0.951 165 E CA 1.901 58.220 56.400 -0.135 0.000 0.945 165 E CB -0.320 29.337 29.700 -0.071 0.000 0.916 165 E HN 0.937 nan 8.360 nan 0.000 0.477 166 G N 4.118 112.806 108.800 -0.187 0.000 2.284 166 G HA2 -0.269 3.691 3.960 0.000 0.000 0.247 166 G HA3 -0.269 3.691 3.960 0.000 0.000 0.247 166 G C -0.076 174.785 174.900 -0.064 0.000 1.012 166 G CA 0.340 45.389 45.100 -0.084 0.000 0.618 166 G HN 0.530 nan 8.290 nan 0.000 0.521 167 Q N 0.648 120.353 119.800 -0.157 0.000 2.509 167 Q HA 0.534 4.875 4.340 0.000 0.000 0.230 167 Q C -0.431 175.483 176.000 -0.144 0.000 1.089 167 Q CA -0.384 55.379 55.803 -0.068 0.000 0.901 167 Q CB 0.194 28.902 28.738 -0.050 0.000 1.208 167 Q HN 0.367 nan 8.270 nan 0.000 0.529 168 F N 2.425 122.406 119.950 0.052 0.000 2.484 168 F HA 0.242 4.769 4.527 0.000 0.000 0.360 168 F C 0.777 176.555 175.800 -0.037 0.000 1.101 168 F CA 0.391 58.424 58.000 0.055 0.000 1.251 168 F CB 0.561 39.677 39.000 0.195 0.000 1.132 168 F HN 0.221 nan 8.300 nan 0.000 0.570 169 M N 2.798 122.429 119.600 0.052 0.000 2.619 169 M HA 0.322 4.802 4.480 0.000 0.000 0.297 169 M C -1.062 175.212 176.300 -0.043 0.000 1.229 169 M CA -1.009 54.264 55.300 -0.044 0.000 0.860 169 M CB 1.859 34.462 32.600 0.005 0.000 1.741 169 M HN 0.341 nan 8.290 nan 0.000 0.462 170 Y N 0.237 120.609 120.300 0.121 0.000 2.346 170 Y HA 0.138 4.688 4.550 0.001 0.000 0.330 170 Y C 1.687 177.637 175.900 0.084 0.000 1.178 170 Y CA -0.236 57.923 58.100 0.099 0.000 1.331 170 Y CB 0.253 38.766 38.460 0.089 0.000 1.253 170 Y HN 0.523 nan 8.280 nan 0.000 0.529 171 V N -0.662 119.401 119.914 0.249 0.000 2.688 171 V HA -0.212 3.909 4.120 0.000 0.000 0.256 171 V C 1.185 177.363 176.094 0.140 0.000 1.084 171 V CA 2.091 64.499 62.300 0.181 0.000 1.103 171 V CB -1.415 30.529 31.823 0.202 0.000 0.688 171 V HN 0.919 nan 8.190 nan 0.000 0.480 172 T N -1.551 113.098 114.554 0.158 0.000 3.312 172 T HA 0.544 4.894 4.350 0.000 0.000 0.251 172 T C 0.896 175.672 174.700 0.127 0.000 1.012 172 T CA 0.348 62.509 62.100 0.102 0.000 0.925 172 T CB -0.904 67.994 68.868 0.051 0.000 1.049 172 T HN 1.911 nan 8.240 nan 0.000 0.583 173 G N -0.466 108.430 108.800 0.161 0.000 2.764 173 G HA2 0.418 4.378 3.960 0.000 0.000 0.686 173 G HA3 0.418 4.378 3.960 0.000 0.000 0.686 173 G C 0.108 175.146 174.900 0.230 0.000 1.258 173 G CA -0.571 44.621 45.100 0.153 0.000 0.846 173 G HN 2.033 nan 8.290 nan 0.000 0.596 174 G N 0.716 109.628 108.800 0.185 0.000 2.587 174 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 174 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 174 G C -0.174 174.810 174.900 0.141 0.000 1.236 174 G CA 0.097 45.323 45.100 0.211 0.000 0.820 174 G HN 1.078 nan 8.290 nan 0.000 0.645 175 R N -0.407 120.156 120.500 0.106 0.000 2.560 175 R HA 0.504 4.844 4.340 0.000 0.000 0.270 175 R C 0.892 177.179 176.300 -0.022 0.000 1.074 175 R CA -0.620 55.494 56.100 0.024 0.000 1.140 175 R CB 0.516 30.854 30.300 0.064 0.000 1.073 175 R HN 0.489 nan 8.270 nan 0.000 0.527 176 L N 1.252 122.403 121.223 -0.121 0.000 2.456 176 L HA 0.060 4.400 4.340 0.000 0.000 0.272 176 L C 1.552 178.528 176.870 0.176 0.000 1.189 176 L CA 0.162 54.950 54.840 -0.086 0.000 0.846 176 L CB 0.814 42.870 42.059 -0.005 0.000 1.111 176 L HN 0.861 nan 8.230 nan 0.000 0.475 177 T N -1.368 113.396 114.554 0.350 0.000 3.001 177 T HA 0.119 4.470 4.350 0.000 0.000 0.251 177 T C -0.224 174.648 174.700 0.287 0.000 1.040 177 T CA -0.075 62.193 62.100 0.280 0.000 0.985 177 T CB 0.070 69.105 68.868 0.279 0.000 1.011 177 T HN 0.485 nan 8.240 nan 0.000 0.509 178 Y N 1.695 122.092 120.300 0.162 0.000 2.552 178 Y HA 0.565 5.116 4.550 0.001 0.000 0.337 178 Y C -1.577 174.268 175.900 -0.091 0.000 1.094 178 Y CA -0.974 57.150 58.100 0.039 0.000 1.028 178 Y CB 1.842 40.341 38.460 0.065 0.000 1.321 178 Y HN 0.241 nan 8.280 nan 0.000 0.456 179 S N 3.068 117.958 115.700 -1.351 0.000 2.550 179 S HA 0.468 4.938 4.470 0.000 0.000 0.270 179 S C -1.521 171.821 174.600 -2.096 0.000 1.145 179 S CA -0.902 56.187 58.200 -1.851 0.000 0.852 179 S CB 1.833 64.485 63.200 -0.914 0.000 1.119 179 S HN 0.746 nan 8.310 nan 0.000 0.465 180 N N 0.068 117.224 118.700 -2.573 0.000 2.588 180 N HA 0.300 5.041 4.740 0.000 0.000 0.298 180 N C -1.524 173.399 175.510 -0.978 0.000 1.718 180 N CA -0.561 51.595 53.050 -1.491 0.000 0.888 180 N CB 0.123 37.885 38.487 -1.208 0.000 1.389 180 N HN 0.722 nan 8.380 nan 0.000 0.491 181 W N 1.739 122.660 121.300 -0.631 0.000 2.231 181 W HA 0.084 4.745 4.660 0.001 0.000 0.341 181 W C 1.221 177.632 176.519 -0.179 0.000 1.298 181 W CA -0.306 56.886 57.345 -0.254 0.000 1.266 181 W CB 0.575 29.915 29.460 -0.200 0.000 1.172 181 W HN 0.012 nan 8.180 nan 0.000 0.568 182 K N 3.184 123.712 120.400 0.213 0.000 2.168 182 K HA 0.091 4.412 4.320 0.000 0.000 0.258 182 K C 0.313 176.949 176.600 0.059 0.000 1.010 182 K CA -0.650 55.688 56.287 0.085 0.000 0.929 182 K CB 0.530 33.078 32.500 0.081 0.000 0.998 182 K HN 0.358 nan 8.250 nan 0.000 0.479 183 K N 2.111 122.516 120.400 0.008 0.000 2.448 183 K HA -0.098 4.222 4.320 0.000 0.000 0.278 183 K C -0.828 175.756 176.600 -0.027 0.000 1.009 183 K CA 0.704 56.982 56.287 -0.015 0.000 0.995 183 K CB 0.251 32.736 32.500 -0.025 0.000 0.917 183 K HN 0.732 nan 8.250 nan 0.000 0.481 184 D N 1.703 122.074 120.400 -0.048 0.000 3.017 184 D HA -0.146 4.494 4.640 0.000 0.000 0.220 184 D C -0.903 175.351 176.300 -0.076 0.000 1.141 184 D CA 1.006 54.968 54.000 -0.063 0.000 0.848 184 D CB -0.657 40.108 40.800 -0.058 0.000 1.102 184 D HN 0.502 nan 8.370 nan 0.000 0.427 185 Q N -0.511 119.232 119.800 -0.095 0.000 2.389 185 Q HA 0.467 4.807 4.340 0.000 0.000 0.277 185 Q C -2.489 173.229 176.000 -0.470 0.000 1.082 185 Q CA -1.435 54.283 55.803 -0.141 0.000 0.810 185 Q CB 2.637 31.409 28.738 0.056 0.000 1.374 185 Q HN 0.028 nan 8.270 nan 0.000 0.422 186 P HA 0.152 nan 4.420 nan 0.000 0.275 186 P C -0.396 176.794 177.300 -0.185 0.000 1.228 186 P CA -0.049 62.751 63.100 -0.500 0.000 0.786 186 P CB 1.007 32.270 31.700 -0.728 0.000 0.927 187 D N -0.426 119.963 120.400 -0.017 0.000 2.539 187 D HA 0.014 4.655 4.640 0.000 0.000 0.232 187 D C 0.167 176.555 176.300 0.146 0.000 1.256 187 D CA -0.311 53.716 54.000 0.044 0.000 0.810 187 D CB -0.961 39.860 40.800 0.036 0.000 1.090 187 D HN 0.264 nan 8.370 nan 0.000 0.519 188 D N 0.520 121.029 120.400 0.180 0.000 2.755 188 D HA -0.253 4.387 4.640 0.000 0.000 0.227 188 D C -0.867 175.613 176.300 0.299 0.000 1.211 188 D CA 0.487 54.618 54.000 0.220 0.000 0.663 188 D CB -1.145 39.741 40.800 0.142 0.000 0.983 188 D HN 0.410 nan 8.370 nan 0.000 0.407 189 W N 1.438 122.823 121.300 0.141 0.000 2.190 189 W HA 0.301 4.961 4.660 0.000 0.000 0.330 189 W C 0.409 177.013 176.519 0.141 0.000 1.299 189 W CA -0.421 57.007 57.345 0.138 0.000 1.215 189 W CB 0.228 29.766 29.460 0.130 0.000 1.147 189 W HN 0.269 nan 8.180 nan 0.000 0.563 190 Y N 3.275 123.225 120.300 -0.584 0.000 2.498 190 Y HA 0.183 4.733 4.550 0.001 0.000 0.259 190 Y C 2.106 177.127 175.900 -1.465 0.000 1.086 190 Y CA 1.292 58.888 58.100 -0.841 0.000 1.287 190 Y CB 0.031 38.231 38.460 -0.434 0.000 1.146 190 Y HN 0.590 nan 8.280 nan 0.000 0.523 191 G N 0.118 107.738 108.800 -1.965 0.000 2.532 191 G HA2 -0.398 3.562 3.960 0.000 0.000 0.222 191 G HA3 -0.398 3.562 3.960 0.000 0.000 0.222 191 G C 1.179 175.159 174.900 -1.533 0.000 1.102 191 G CA 1.488 45.580 45.100 -1.680 0.000 0.742 191 G HN 0.725 nan 8.290 nan 0.000 0.577 192 H N -1.073 117.047 119.070 -1.583 0.000 2.457 192 H HA 0.172 4.728 4.556 0.001 0.000 0.297 192 H C 2.141 177.247 175.328 -0.371 0.000 1.092 192 H CA 0.843 56.534 56.048 -0.595 0.000 1.309 192 H CB -0.777 28.828 29.762 -0.262 0.000 1.382 192 H HN 0.504 nan 8.280 nan 0.000 0.535 193 G N -0.096 108.353 108.800 -0.586 0.000 2.143 193 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 193 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 193 G C 0.873 175.703 174.900 -0.116 0.000 0.981 193 G CA 0.475 45.387 45.100 -0.313 0.000 0.665 193 G HN 0.500 nan 8.290 nan 0.000 0.528 194 L N 0.292 121.586 121.223 0.119 0.000 2.509 194 L HA 0.483 4.823 4.340 0.000 0.000 0.222 194 L C 1.518 178.369 176.870 -0.031 0.000 1.123 194 L CA 0.745 55.604 54.840 0.031 0.000 0.856 194 L CB -0.087 41.954 42.059 -0.030 0.000 0.985 194 L HN 1.140 nan 8.230 nan 0.000 0.456 195 G N -0.853 107.868 108.800 -0.132 0.000 2.674 195 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 195 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 195 G C 0.022 174.863 174.900 -0.098 0.000 1.195 195 G CA -0.682 44.316 45.100 -0.169 0.000 0.776 195 G HN 0.544 nan 8.290 nan 0.000 0.654 196 G N -0.230 108.565 108.800 -0.009 0.000 2.752 196 G HA2 0.436 4.396 3.960 0.000 0.000 0.234 196 G HA3 0.436 4.396 3.960 0.000 0.000 0.234 196 G C 1.278 176.274 174.900 0.160 0.000 1.367 196 G CA 0.925 46.125 45.100 0.167 0.000 0.879 196 G HN 2.414 nan 8.290 nan 0.000 0.563 197 G N -1.211 107.734 108.800 0.242 0.000 3.329 197 G HA2 0.588 4.548 3.960 0.000 0.000 0.180 197 G HA3 0.588 4.548 3.960 0.000 0.000 0.180 197 G C -0.211 174.861 174.900 0.288 0.000 1.640 197 G CA 0.438 45.708 45.100 0.283 0.000 1.018 197 G HN 0.824 nan 8.290 nan 0.000 0.581 198 E N 0.058 120.390 120.200 0.220 0.000 2.279 198 E HA 0.298 4.649 4.350 0.000 0.000 0.252 198 E C -1.156 175.535 176.600 0.152 0.000 0.894 198 E CA -0.385 56.122 56.400 0.178 0.000 0.785 198 E CB 1.989 31.844 29.700 0.258 0.000 1.237 198 E HN 0.252 nan 8.360 nan 0.000 0.418 199 D N 1.003 121.447 120.400 0.072 0.000 2.433 199 D HA 0.117 4.758 4.640 0.000 0.000 0.211 199 D C -0.044 176.269 176.300 0.023 0.000 1.114 199 D CA 0.128 54.133 54.000 0.008 0.000 0.837 199 D CB 0.440 41.193 40.800 -0.078 0.000 0.984 199 D HN 0.238 nan 8.370 nan 0.000 0.505 200 c N 0.072 118.684 118.600 0.020 0.000 2.423 200 c HA 0.748 5.318 4.570 0.000 0.000 0.378 200 c C 0.068 174.229 174.090 0.118 0.000 1.244 200 c CA -0.611 55.656 56.329 -0.104 0.000 1.978 200 c CB 2.027 44.349 42.510 -0.314 0.000 2.252 200 c HN -0.082 nan 8.230 nan 0.000 0.526 201 V N 0.910 120.856 119.914 0.053 0.000 2.638 201 V HA 0.521 4.641 4.120 0.000 0.000 0.306 201 V C -0.616 175.524 176.094 0.077 0.000 1.052 201 V CA -0.471 61.861 62.300 0.055 0.000 0.885 201 V CB 1.557 33.270 31.823 -0.183 0.000 0.999 201 V HN 1.109 nan 8.190 nan 0.000 0.424 202 H N 2.423 121.387 119.070 -0.177 0.000 2.865 202 H HA 0.785 5.341 4.556 0.000 0.000 0.372 202 H C -1.041 174.119 175.328 -0.279 0.000 1.173 202 H CA -1.208 54.658 56.048 -0.304 0.000 1.147 202 H CB 2.536 31.927 29.762 -0.618 0.000 1.805 202 H HN 0.635 nan 8.280 nan 0.000 0.553 203 I N 4.222 124.617 120.570 -0.292 0.000 2.304 203 I HA 0.257 4.428 4.170 0.000 0.000 0.291 203 I C -0.060 175.869 176.117 -0.314 0.000 1.018 203 I CA -0.696 60.459 61.300 -0.241 0.000 1.260 203 I CB 0.468 38.382 38.000 -0.142 0.000 1.390 203 I HN 0.616 nan 8.210 nan 0.000 0.475 204 V N 4.370 124.105 119.914 -0.299 0.000 3.842 204 V HA 0.480 4.601 4.120 0.000 0.000 0.281 204 V C 0.104 176.123 176.094 -0.124 0.000 1.228 204 V CA -0.730 61.406 62.300 -0.273 0.000 0.897 204 V CB 0.214 31.853 31.823 -0.307 0.000 1.257 204 V HN 0.593 nan 8.190 nan 0.000 0.451 205 D N 1.486 121.829 120.400 -0.095 0.000 2.525 205 D HA 0.019 4.660 4.640 0.000 0.000 0.235 205 D C 0.824 177.101 176.300 -0.039 0.000 1.137 205 D CA 1.790 55.757 54.000 -0.054 0.000 0.868 205 D CB -0.196 40.578 40.800 -0.043 0.000 1.180 205 D HN 0.924 nan 8.370 nan 0.000 0.465 206 N N 0.867 119.550 118.700 -0.028 0.000 2.800 206 N HA -0.238 4.502 4.740 0.000 0.000 0.250 206 N C 0.886 176.388 175.510 -0.014 0.000 1.078 206 N CA 2.098 55.136 53.050 -0.020 0.000 0.804 206 N CB -1.009 37.465 38.487 -0.022 0.000 1.135 206 N HN 0.782 nan 8.380 nan 0.000 0.565 207 G N -1.777 107.018 108.800 -0.009 0.000 2.189 207 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 207 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 207 G C 0.172 175.110 174.900 0.063 0.000 0.975 207 G CA 0.553 45.667 45.100 0.023 0.000 0.644 207 G HN 0.503 nan 8.290 nan 0.000 0.537 208 L N -0.517 120.718 121.223 0.019 0.000 2.452 208 L HA 0.458 4.798 4.340 0.000 0.000 0.267 208 L C 0.732 177.694 176.870 0.153 0.000 1.188 208 L CA -0.743 54.106 54.840 0.015 0.000 0.821 208 L CB 0.300 42.350 42.059 -0.014 0.000 1.102 208 L HN 0.108 nan 8.230 nan 0.000 0.470 209 W N 1.418 122.612 121.300 -0.176 0.000 2.438 209 W HA 0.391 5.051 4.660 0.000 0.000 0.324 209 W C 0.027 176.575 176.519 0.048 0.000 1.119 209 W CA -0.897 56.314 57.345 -0.223 0.000 1.221 209 W CB 0.540 29.609 29.460 -0.652 0.000 1.253 209 W HN 0.345 nan 8.180 nan 0.000 0.555 210 N N 1.801 120.697 118.700 0.326 0.000 2.260 210 N HA 0.210 4.950 4.740 0.000 0.000 0.293 210 N C -1.479 174.328 175.510 0.495 0.000 1.058 210 N CA -0.543 52.753 53.050 0.410 0.000 0.824 210 N CB 1.347 39.997 38.487 0.272 0.000 1.551 210 N HN 0.317 nan 8.380 nan 0.000 0.475 211 D N 2.471 123.139 120.400 0.447 0.000 2.308 211 D HA 0.364 5.004 4.640 0.000 0.000 0.251 211 D C -0.399 176.042 176.300 0.235 0.000 1.127 211 D CA -0.099 54.119 54.000 0.364 0.000 0.876 211 D CB 1.054 42.065 40.800 0.352 0.000 1.176 211 D HN 0.459 nan 8.370 nan 0.000 0.446 212 I N 0.281 120.920 120.570 0.116 0.000 3.074 212 I HA 0.279 4.449 4.170 0.000 0.000 0.310 212 I C -0.500 175.626 176.117 0.015 0.000 1.153 212 I CA -0.765 60.526 61.300 -0.015 0.000 0.993 212 I CB 2.284 39.998 38.000 -0.478 0.000 1.237 212 I HN 0.430 nan 8.210 nan 0.000 0.443 213 S N 2.800 118.449 115.700 -0.085 0.000 2.537 213 S HA 0.029 4.499 4.470 0.000 0.000 0.286 213 S C 1.176 175.789 174.600 0.022 0.000 1.299 213 S CA -0.202 57.900 58.200 -0.164 0.000 1.067 213 S CB 0.140 63.026 63.200 -0.523 0.000 0.864 213 S HN 0.761 nan 8.310 nan 0.000 0.494 214 c N 4.306 122.903 118.600 -0.004 0.000 2.432 214 c HA -0.004 4.566 4.570 0.000 0.000 0.282 214 c C 2.590 176.731 174.090 0.085 0.000 1.388 214 c CA 0.018 56.347 56.329 0.001 0.000 1.777 214 c CB -1.100 41.365 42.510 -0.074 0.000 1.882 214 c HN 0.810 nan 8.230 nan 0.000 0.520 215 Q N 0.954 120.774 119.800 0.032 0.000 2.311 215 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 215 Q C 1.325 177.362 176.000 0.063 0.000 0.954 215 Q CA 0.669 56.488 55.803 0.027 0.000 0.885 215 Q CB -0.515 28.204 28.738 -0.032 0.000 0.963 215 Q HN 0.715 nan 8.270 nan 0.000 0.471 216 A N 1.084 123.958 122.820 0.091 0.000 2.406 216 A HA 0.268 4.589 4.320 0.000 0.000 0.243 216 A C 0.008 177.665 177.584 0.122 0.000 1.082 216 A CA -0.103 51.965 52.037 0.052 0.000 0.786 216 A CB 0.434 19.459 19.000 0.041 0.000 1.029 216 A HN 0.109 nan 8.150 nan 0.000 0.495 217 S N 1.257 116.860 115.700 -0.163 0.000 2.433 217 S HA 0.608 5.078 4.470 0.000 0.000 0.310 217 S C -0.550 173.702 174.600 -0.579 0.000 1.097 217 S CA -0.485 57.632 58.200 -0.139 0.000 1.103 217 S CB 0.311 63.459 63.200 -0.086 0.000 0.992 217 S HN 0.701 nan 8.310 nan 0.000 0.469 218 H N 0.349 119.367 119.070 -0.087 0.000 2.977 218 H HA 0.347 4.903 4.556 0.000 0.000 0.350 218 H C -0.281 175.028 175.328 -0.033 0.000 1.238 218 H CA -0.704 55.192 56.048 -0.254 0.000 1.124 218 H CB 1.018 30.308 29.762 -0.788 0.000 1.866 218 H HN 0.408 nan 8.280 nan 0.000 0.550 219 T N 1.335 115.956 114.554 0.112 0.000 2.905 219 T HA 0.224 4.574 4.350 0.000 0.000 0.299 219 T C 0.483 175.266 174.700 0.138 0.000 1.024 219 T CA -0.047 62.115 62.100 0.104 0.000 1.151 219 T CB 0.019 68.931 68.868 0.073 0.000 0.987 219 T HN 0.549 nan 8.240 nan 0.000 0.535 220 A N 3.686 126.566 122.820 0.102 0.000 2.269 220 A HA 0.573 4.893 4.320 0.000 0.000 0.302 220 A C -0.236 177.358 177.584 0.017 0.000 1.266 220 A CA -0.600 51.487 52.037 0.084 0.000 0.894 220 A CB 0.313 19.344 19.000 0.051 0.000 1.147 220 A HN 0.695 nan 8.150 nan 0.000 0.537 221 V N 3.077 123.002 119.914 0.019 0.000 2.443 221 V HA 0.272 4.392 4.120 0.000 0.000 0.293 221 V C -0.249 175.836 176.094 -0.015 0.000 1.021 221 V CA -0.630 61.663 62.300 -0.011 0.000 0.848 221 V CB 1.077 32.883 31.823 -0.028 0.000 0.998 221 V HN 1.013 nan 8.190 nan 0.000 0.424 222 c N 3.715 122.286 118.600 -0.050 0.000 2.365 222 c HA 0.692 5.262 4.570 0.000 0.000 0.349 222 c C 0.274 174.205 174.090 -0.264 0.000 1.191 222 c CA -0.598 55.620 56.329 -0.186 0.000 2.114 222 c CB 1.137 43.495 42.510 -0.252 0.000 2.367 222 c HN 0.963 nan 8.230 nan 0.000 0.530 223 E N 0.700 120.636 120.200 -0.440 0.000 2.212 223 E HA 0.686 5.036 4.350 0.000 0.000 0.268 223 E C -1.795 174.300 176.600 -0.841 0.000 0.902 223 E CA -0.318 55.818 56.400 -0.441 0.000 0.779 223 E CB 0.978 30.627 29.700 -0.084 0.000 1.172 223 E HN 0.546 nan 8.360 nan 0.000 0.409 224 F N 2.748 122.582 119.950 -0.194 0.000 2.563 224 F HA 0.430 4.958 4.527 0.001 0.000 0.316 224 F C -2.138 173.662 175.800 -0.000 0.000 1.076 224 F CA -2.321 55.666 58.000 -0.022 0.000 0.921 224 F CB 1.698 40.786 39.000 0.146 0.000 1.209 224 F HN 0.363 nan 8.300 nan 0.000 0.462 225 P HA 0.136 nan 4.420 nan 0.000 0.268 225 P C -0.543 176.805 177.300 0.080 0.000 1.208 225 P CA -0.049 63.100 63.100 0.081 0.000 0.777 225 P CB 0.471 32.215 31.700 0.073 0.000 0.875 226 A N 0.000 122.835 122.820 0.024 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.042 52.037 0.009 0.000 0.836 226 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486