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 1xl3_1_A DATA FIRST_RESID 78 DATA SEQUENCE ARVSDVEEQV NQYLSXVPEX XXXQNVSELL SLLSNSPNIS LSQLXAYLEG DATA SEQUENCE XSEEPSEQFX MLCGLRDALX GRPELAHLSH LVEQALVSMA EEQGETIVLG DATA SEQUENCE ARITPEAYRE SQSGVNPLQP LRDTYRDAVM GYQGIYAIWS DLQXRFPNGD DATA SEQUENCE IDSVILFLQX ALSADLQSQQ SGSGREXLGI VISDLQXLXE FGSVSDQVXG DATA SEQUENCE FWQFFS 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 78 A HA 0.000 nan 4.320 nan 0.000 0.244 78 A C 0.000 177.612 177.584 0.046 0.000 1.274 78 A CA 0.000 52.063 52.037 0.043 0.000 0.836 78 A CB 0.000 19.022 19.000 0.037 0.000 0.831 79 R N 0.426 120.956 120.500 0.051 0.000 2.161 79 R HA 0.127 4.467 4.340 -0.000 0.000 0.213 79 R C 1.771 178.118 176.300 0.079 0.000 1.055 79 R CA 1.189 57.319 56.100 0.051 0.000 0.996 79 R CB -0.036 30.289 30.300 0.041 0.000 0.901 79 R HN 0.380 nan 8.270 nan 0.000 0.456 80 V N 0.255 120.239 119.914 0.117 0.000 2.332 80 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 80 V C 2.023 178.238 176.094 0.203 0.000 1.055 80 V CA 1.956 64.380 62.300 0.207 0.000 1.038 80 V CB -0.322 31.599 31.823 0.163 0.000 0.651 80 V HN 0.280 nan 8.190 nan 0.000 0.450 81 S N -0.526 115.244 115.700 0.116 0.000 2.383 81 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 81 S C 1.727 176.374 174.600 0.079 0.000 1.026 81 S CA 1.677 59.932 58.200 0.091 0.000 0.981 81 S CB -0.351 62.882 63.200 0.056 0.000 0.818 81 S HN 0.727 nan 8.310 nan 0.000 0.472 82 D N 0.902 121.338 120.400 0.061 0.000 2.088 82 D HA -0.105 4.535 4.640 -0.000 0.000 0.191 82 D C 1.891 178.205 176.300 0.024 0.000 0.992 82 D CA 1.343 55.363 54.000 0.034 0.000 0.831 82 D CB -0.094 40.720 40.800 0.024 0.000 0.973 82 D HN 0.113 nan 8.370 nan 0.000 0.447 83 V N 0.508 120.427 119.914 0.007 0.000 2.343 83 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 83 V C 2.340 178.414 176.094 -0.033 0.000 1.051 83 V CA 2.026 64.268 62.300 -0.096 0.000 1.036 83 V CB -0.634 31.002 31.823 -0.312 0.000 0.654 83 V HN 0.318 nan 8.190 nan 0.000 0.451 84 E N 0.100 120.400 120.200 0.167 0.000 2.118 84 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 84 E C 2.225 178.903 176.600 0.129 0.000 0.992 84 E CA 1.742 58.316 56.400 0.289 0.000 0.804 84 E CB -0.057 29.822 29.700 0.299 0.000 0.741 84 E HN 0.735 nan 8.360 nan 0.000 0.458 85 E N 0.080 120.323 120.200 0.072 0.000 2.077 85 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 85 E C 2.151 178.744 176.600 -0.013 0.000 0.989 85 E CA 1.573 57.987 56.400 0.023 0.000 0.800 85 E CB 0.091 29.796 29.700 0.009 0.000 0.746 85 E HN 0.339 nan 8.360 nan 0.000 0.452 86 Q N -0.361 119.435 119.800 -0.006 0.000 2.083 86 Q HA -0.102 4.237 4.340 -0.000 0.000 0.198 86 Q C 2.352 178.380 176.000 0.047 0.000 0.969 86 Q CA 1.337 57.125 55.803 -0.026 0.000 0.838 86 Q CB 0.132 28.898 28.738 0.046 0.000 0.900 86 Q HN 0.197 nan 8.270 nan 0.000 0.436 87 V N 2.178 122.149 119.914 0.095 0.000 2.233 87 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 87 V C 1.823 177.994 176.094 0.128 0.000 1.050 87 V CA 1.987 64.379 62.300 0.153 0.000 1.010 87 V CB -0.627 31.280 31.823 0.139 0.000 0.637 87 V HN 0.429 nan 8.190 nan 0.000 0.444 88 N N 0.394 119.139 118.700 0.076 0.000 2.223 88 N HA -0.209 4.530 4.740 -0.000 0.000 0.185 88 N C 1.966 177.471 175.510 -0.008 0.000 1.016 88 N CA 1.656 54.731 53.050 0.043 0.000 0.863 88 N CB -0.468 38.039 38.487 0.033 0.000 0.983 88 N HN 0.807 nan 8.380 nan 0.000 0.429 89 Q N 0.322 120.070 119.800 -0.086 0.000 2.112 89 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 89 Q C 1.292 177.185 176.000 -0.179 0.000 0.987 89 Q CA 1.522 57.209 55.803 -0.193 0.000 0.858 89 Q CB -0.532 28.000 28.738 -0.344 0.000 0.905 89 Q HN 0.503 nan 8.270 nan 0.000 0.420 90 Y N -0.436 119.865 120.300 0.001 0.000 2.314 90 Y HA 0.007 4.557 4.550 -0.000 0.000 0.294 90 Y C 1.782 177.678 175.900 -0.008 0.000 1.119 90 Y CA 0.080 58.177 58.100 -0.005 0.000 1.179 90 Y CB 0.370 38.826 38.460 -0.006 0.000 1.025 90 Y HN 0.121 nan 8.280 nan 0.000 0.541 91 L N 0.165 121.480 121.223 0.154 0.000 2.611 91 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 91 L C 1.091 177.980 176.870 0.031 0.000 1.137 91 L CA -0.043 54.845 54.840 0.080 0.000 0.901 91 L CB -0.715 41.392 42.059 0.080 0.000 1.098 91 L HN 0.061 nan 8.230 nan 0.000 0.456 95 P HA 0.515 nan 4.420 nan 0.000 0.267 95 P C -0.264 176.986 177.300 -0.083 0.000 1.328 95 P CA 0.658 63.718 63.100 -0.066 0.000 0.990 95 P CB 0.746 32.424 31.700 -0.037 0.000 1.168 102 N N 0.033 118.743 118.700 0.016 0.000 2.521 102 N HA -0.030 4.709 4.740 -0.000 0.000 0.188 102 N C 1.423 176.952 175.510 0.033 0.000 1.146 102 N CA 0.431 53.498 53.050 0.028 0.000 0.893 102 N CB 0.491 38.999 38.487 0.036 0.000 0.975 102 N HN 0.169 nan 8.380 nan 0.000 0.451 103 V N 0.931 120.857 119.914 0.020 0.000 2.407 103 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 103 V C 2.369 178.470 176.094 0.012 0.000 1.055 103 V CA 1.908 64.217 62.300 0.015 0.000 1.049 103 V CB -0.746 31.079 31.823 0.004 0.000 0.662 103 V HN 0.405 nan 8.190 nan 0.000 0.455 104 S N 0.242 115.948 115.700 0.010 0.000 2.353 104 S HA -0.321 4.149 4.470 -0.000 0.000 0.222 104 S C 1.950 176.556 174.600 0.011 0.000 1.035 104 S CA 1.766 59.971 58.200 0.007 0.000 1.025 104 S CB -0.636 62.568 63.200 0.007 0.000 0.902 104 S HN 0.705 nan 8.310 nan 0.000 0.440 105 E N 1.253 121.467 120.200 0.022 0.000 2.160 105 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 105 E C 1.918 178.537 176.600 0.031 0.000 0.991 105 E CA 1.383 57.802 56.400 0.031 0.000 0.810 105 E CB -0.270 29.459 29.700 0.048 0.000 0.742 105 E HN 0.694 nan 8.360 nan 0.000 0.466 106 L N 0.014 121.258 121.223 0.035 0.000 2.307 106 L HA -0.011 4.328 4.340 -0.000 0.000 0.211 106 L C 2.404 179.247 176.870 -0.045 0.000 1.099 106 L CA 0.062 54.903 54.840 0.002 0.000 0.816 106 L CB -0.417 41.678 42.059 0.059 0.000 0.952 106 L HN 0.125 nan 8.230 nan 0.000 0.455 107 L N 0.569 121.778 121.223 -0.023 0.000 1.963 107 L HA -0.257 4.083 4.340 -0.000 0.000 0.220 107 L C 2.953 179.800 176.870 -0.039 0.000 1.076 107 L CA 2.165 56.987 54.840 -0.029 0.000 0.772 107 L CB -0.911 41.138 42.059 -0.016 0.000 0.892 107 L HN 0.409 nan 8.230 nan 0.000 0.435 108 S N -0.220 115.463 115.700 -0.028 0.000 2.383 108 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 108 S C 1.894 176.468 174.600 -0.042 0.000 1.026 108 S CA 0.838 59.022 58.200 -0.027 0.000 0.981 108 S CB -0.719 62.472 63.200 -0.015 0.000 0.818 108 S HN 0.244 nan 8.310 nan 0.000 0.472 109 L N 1.293 122.482 121.223 -0.057 0.000 2.079 109 L HA 0.104 4.444 4.340 -0.000 0.000 0.210 109 L C 2.098 178.894 176.870 -0.123 0.000 1.081 109 L CA 1.493 56.279 54.840 -0.090 0.000 0.752 109 L CB -0.597 41.389 42.059 -0.122 0.000 0.896 109 L HN 0.333 nan 8.230 nan 0.000 0.433 110 L N -2.133 119.013 121.223 -0.127 0.000 2.127 110 L HA -0.058 4.281 4.340 -0.000 0.000 0.203 110 L C 2.405 179.229 176.870 -0.076 0.000 1.080 110 L CA 0.834 55.600 54.840 -0.124 0.000 0.768 110 L CB -0.612 41.371 42.059 -0.128 0.000 0.924 110 L HN 0.092 nan 8.230 nan 0.000 0.444 111 S N -0.099 115.568 115.700 -0.055 0.000 2.374 111 S HA -0.124 4.345 4.470 -0.000 0.000 0.227 111 S C 0.822 175.403 174.600 -0.032 0.000 1.037 111 S CA 0.977 59.156 58.200 -0.035 0.000 1.024 111 S CB -0.530 62.654 63.200 -0.026 0.000 0.861 111 S HN 0.412 nan 8.310 nan 0.000 0.456 112 N N 2.414 121.091 118.700 -0.038 0.000 2.470 112 N HA 0.185 4.925 4.740 -0.000 0.000 0.268 112 N C -0.282 175.202 175.510 -0.042 0.000 1.136 112 N CA 0.511 53.541 53.050 -0.033 0.000 0.961 112 N CB 1.025 39.493 38.487 -0.031 0.000 1.067 112 N HN 0.466 nan 8.380 nan 0.000 0.468 113 S N 0.930 116.610 115.700 -0.033 0.000 3.734 113 S HA -0.058 4.412 4.470 -0.000 0.000 0.531 113 S C -1.998 172.579 174.600 -0.038 0.000 0.757 113 S CA -0.574 57.606 58.200 -0.034 0.000 1.388 113 S CB -1.116 62.059 63.200 -0.042 0.000 0.878 113 S HN 0.579 nan 8.310 nan 0.000 0.735 114 P HA 0.166 nan 4.420 nan 0.000 0.253 114 P C 0.189 177.479 177.300 -0.017 0.000 1.281 114 P CA 0.349 63.436 63.100 -0.021 0.000 0.792 114 P CB -0.339 31.357 31.700 -0.007 0.000 1.193 115 N N 0.767 119.455 118.700 -0.020 0.000 3.040 115 N HA 0.170 4.910 4.740 -0.000 0.000 0.305 115 N C -0.791 174.708 175.510 -0.018 0.000 1.611 115 N CA -0.340 52.703 53.050 -0.013 0.000 1.049 115 N CB -0.246 38.236 38.487 -0.009 0.000 1.342 115 N HN -0.127 nan 8.380 nan 0.000 0.497 116 I N 0.568 121.123 120.570 -0.025 0.000 2.603 116 I HA 0.378 4.547 4.170 -0.000 0.000 0.300 116 I C 0.601 176.703 176.117 -0.024 0.000 1.017 116 I CA -0.775 60.506 61.300 -0.032 0.000 1.098 116 I CB 1.633 39.601 38.000 -0.054 0.000 1.279 116 I HN 0.275 nan 8.210 nan 0.000 0.437 117 S N 4.120 119.808 115.700 -0.019 0.000 2.687 117 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 117 S C 0.790 175.375 174.600 -0.025 0.000 1.170 117 S CA -0.655 57.535 58.200 -0.017 0.000 1.008 117 S CB 1.773 64.969 63.200 -0.007 0.000 1.026 117 S HN 0.524 nan 8.310 nan 0.000 0.541 118 L N 1.901 123.105 121.223 -0.032 0.000 2.083 118 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 118 L C 2.550 179.411 176.870 -0.015 0.000 1.083 118 L CA 2.540 57.357 54.840 -0.038 0.000 0.752 118 L CB -1.294 40.733 42.059 -0.052 0.000 0.899 118 L HN 0.995 nan 8.230 nan 0.000 0.433 119 S N -1.834 113.862 115.700 -0.006 0.000 2.428 119 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 119 S C 1.879 176.489 174.600 0.017 0.000 1.014 119 S CA 0.976 59.180 58.200 0.006 0.000 0.957 119 S CB -0.475 62.728 63.200 0.006 0.000 0.784 119 S HN 0.670 nan 8.310 nan 0.000 0.499 120 Q N 0.067 119.876 119.800 0.014 0.000 2.079 120 Q HA 0.119 4.459 4.340 -0.000 0.000 0.200 120 Q C 1.022 177.053 176.000 0.052 0.000 0.974 120 Q CA 0.681 56.501 55.803 0.029 0.000 0.840 120 Q CB -0.303 28.440 28.738 0.008 0.000 0.898 120 Q HN 0.562 nan 8.270 nan 0.000 0.430 124 Y N 1.923 122.219 120.300 -0.008 0.000 2.081 124 Y HA -0.200 4.349 4.550 -0.000 0.000 0.280 124 Y C 1.956 177.852 175.900 -0.006 0.000 1.163 124 Y CA 2.637 60.732 58.100 -0.008 0.000 1.135 124 Y CB -0.290 38.163 38.460 -0.012 0.000 0.970 124 Y HN 0.299 nan 8.280 nan 0.000 0.498 125 L N -0.124 121.133 121.223 0.055 0.000 2.083 125 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 125 L C 2.498 179.323 176.870 -0.076 0.000 1.083 125 L CA 1.753 56.578 54.840 -0.024 0.000 0.752 125 L CB -0.638 41.455 42.059 0.056 0.000 0.899 125 L HN 0.286 nan 8.230 nan 0.000 0.433 126 E N 0.326 120.499 120.200 -0.045 0.000 2.118 126 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 126 E C 1.384 177.933 176.600 -0.085 0.000 0.992 126 E CA 0.642 57.015 56.400 -0.045 0.000 0.804 126 E CB -0.025 29.663 29.700 -0.020 0.000 0.741 126 E HN 0.446 nan 8.360 nan 0.000 0.458 130 E N 0.725 120.910 120.200 -0.025 0.000 2.160 130 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 130 E C 0.448 177.048 176.600 0.001 0.000 0.991 130 E CA 1.190 57.581 56.400 -0.015 0.000 0.810 130 E CB -0.053 29.635 29.700 -0.019 0.000 0.742 130 E HN 0.672 nan 8.360 nan 0.000 0.466 131 E N 1.598 121.804 120.200 0.009 0.000 2.129 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.283 131 E C -2.017 174.606 176.600 0.038 0.000 1.080 131 E CA -2.702 53.712 56.400 0.024 0.000 0.867 131 E CB 1.151 30.867 29.700 0.028 0.000 1.056 131 E HN -0.232 nan 8.360 nan 0.000 0.404 132 P HA -0.254 nan 4.420 nan 0.000 0.218 132 P C 0.937 178.295 177.300 0.096 0.000 1.154 132 P CA 2.057 65.192 63.100 0.059 0.000 0.872 132 P CB 0.106 31.828 31.700 0.036 0.000 0.790 133 S N -0.855 114.889 115.700 0.072 0.000 2.402 133 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 133 S C 1.865 176.556 174.600 0.151 0.000 1.021 133 S CA 1.094 59.354 58.200 0.100 0.000 0.974 133 S CB -1.082 62.151 63.200 0.055 0.000 0.800 133 S HN 0.259 nan 8.310 nan 0.000 0.484 134 E N 1.475 121.733 120.200 0.097 0.000 2.072 134 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 134 E C 2.470 179.119 176.600 0.081 0.000 0.985 134 E CA 1.226 57.671 56.400 0.076 0.000 0.801 134 E CB -0.193 29.531 29.700 0.039 0.000 0.750 134 E HN 0.671 nan 8.360 nan 0.000 0.452 135 Q N 0.067 119.918 119.800 0.086 0.000 2.050 135 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 135 Q C 1.024 177.085 176.000 0.102 0.000 0.980 135 Q CA 0.701 56.550 55.803 0.076 0.000 0.840 135 Q CB -0.268 28.514 28.738 0.072 0.000 0.898 135 Q HN 0.143 nan 8.270 nan 0.000 0.424 139 L N 0.320 121.473 121.223 -0.117 0.000 2.093 139 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 139 L C 2.198 178.946 176.870 -0.204 0.000 1.085 139 L CA 1.308 56.049 54.840 -0.165 0.000 0.755 139 L CB -0.432 41.486 42.059 -0.235 0.000 0.904 139 L HN 0.520 nan 8.230 nan 0.000 0.435 140 C N -0.225 118.915 119.300 -0.267 0.000 2.435 140 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 140 C C 2.841 177.771 174.990 -0.100 0.000 1.321 140 C CA 0.733 59.630 59.018 -0.203 0.000 1.752 140 C CB -1.461 26.160 27.740 -0.199 0.000 1.959 140 C HN 0.687 nan 8.230 nan 0.000 0.500 141 G N 0.250 109.005 108.800 -0.075 0.000 2.408 141 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 141 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 141 G C 1.573 176.451 174.900 -0.037 0.000 1.150 141 G CA 0.451 45.527 45.100 -0.040 0.000 0.776 141 G HN 0.509 nan 8.290 nan 0.000 0.542 142 L N -0.318 120.877 121.223 -0.047 0.000 2.131 142 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 142 L C 2.895 179.738 176.870 -0.045 0.000 1.087 142 L CA 0.650 55.465 54.840 -0.041 0.000 0.767 142 L CB -0.295 41.738 42.059 -0.043 0.000 0.917 142 L HN 0.161 nan 8.230 nan 0.000 0.441 143 R N 0.351 120.814 120.500 -0.061 0.000 2.091 143 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 143 R C 1.652 177.934 176.300 -0.031 0.000 1.136 143 R CA 2.002 58.071 56.100 -0.051 0.000 0.959 143 R CB -0.121 30.137 30.300 -0.071 0.000 0.856 143 R HN 0.339 nan 8.270 nan 0.000 0.437 144 D N 0.254 120.635 120.400 -0.032 0.000 2.091 144 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 144 D C 1.709 178.002 176.300 -0.012 0.000 0.980 144 D CA 1.562 55.551 54.000 -0.019 0.000 0.831 144 D CB -0.393 40.395 40.800 -0.019 0.000 0.987 144 D HN 0.340 nan 8.370 nan 0.000 0.460 145 A N 0.398 123.209 122.820 -0.014 0.000 2.125 145 A HA -0.023 4.296 4.320 -0.000 0.000 0.219 145 A C 1.328 178.908 177.584 -0.007 0.000 1.156 145 A CA 0.346 52.377 52.037 -0.010 0.000 0.671 145 A CB -0.523 18.471 19.000 -0.010 0.000 0.794 145 A HN 0.248 nan 8.150 nan 0.000 0.459 149 R N 1.020 121.523 120.500 0.005 0.000 2.831 149 R HA 0.213 4.552 4.340 -0.000 0.000 0.337 149 R C -2.408 173.900 176.300 0.014 0.000 1.200 149 R CA -1.259 54.845 56.100 0.006 0.000 1.088 149 R CB 0.426 30.728 30.300 0.002 0.000 1.397 149 R HN 0.128 nan 8.270 nan 0.000 0.581 150 P HA -0.022 nan 4.420 nan 0.000 0.262 150 P C -0.872 176.438 177.300 0.017 0.000 1.455 150 P CA 0.505 63.620 63.100 0.025 0.000 1.217 150 P CB -0.041 31.671 31.700 0.021 0.000 1.625 151 E N 3.224 123.436 120.200 0.020 0.000 3.351 151 E HA 0.210 4.560 4.350 -0.000 0.000 0.220 151 E C 0.192 176.805 176.600 0.021 0.000 1.150 151 E CA -0.455 55.954 56.400 0.014 0.000 1.359 151 E CB -0.043 29.663 29.700 0.009 0.000 1.365 151 E HN 0.270 nan 8.360 nan 0.000 0.434 152 L N 0.260 121.497 121.223 0.024 0.000 3.858 152 L HA -0.300 4.040 4.340 -0.000 0.000 0.425 152 L C 0.599 177.513 176.870 0.073 0.000 1.177 152 L CA 0.565 55.428 54.840 0.038 0.000 0.943 152 L CB -1.388 40.682 42.059 0.019 0.000 1.861 152 L HN 0.428 nan 8.230 nan 0.000 0.985 153 A N -0.173 122.690 122.820 0.071 0.000 3.118 153 A HA 0.389 4.709 4.320 -0.000 0.000 0.256 153 A C 0.130 177.771 177.584 0.094 0.000 1.667 153 A CA 0.065 52.137 52.037 0.058 0.000 1.338 153 A CB -0.468 18.549 19.000 0.029 0.000 1.127 153 A HN 0.530 nan 8.150 nan 0.000 0.634 154 H N -0.623 118.453 119.070 0.009 0.000 2.690 154 H HA 0.631 5.187 4.556 -0.000 0.000 0.368 154 H C 0.232 175.584 175.328 0.041 0.000 1.150 154 H CA -0.533 55.531 56.048 0.027 0.000 1.174 154 H CB 0.867 30.640 29.762 0.018 0.000 1.684 154 H HN 0.277 nan 8.280 nan 0.000 0.538 155 L N 2.367 123.281 121.223 -0.515 0.000 2.354 155 L HA -0.276 4.063 4.340 -0.000 0.000 0.474 155 L C 1.654 178.395 176.870 -0.214 0.000 0.748 155 L CA 0.833 55.531 54.840 -0.238 0.000 2.562 155 L CB -1.858 40.154 42.059 -0.079 0.000 1.078 155 L HN 0.640 nan 8.230 nan 0.000 0.593 156 S N -0.275 115.298 115.700 -0.212 0.000 2.465 156 S HA -0.227 4.243 4.470 -0.000 0.000 0.241 156 S C 1.691 176.191 174.600 -0.166 0.000 1.000 156 S CA 1.501 59.616 58.200 -0.142 0.000 0.964 156 S CB -0.545 62.630 63.200 -0.042 0.000 0.763 156 S HN 0.748 nan 8.310 nan 0.000 0.512 157 H N 1.150 119.922 119.070 -0.496 0.000 2.422 157 H HA -0.027 4.529 4.556 -0.000 0.000 0.298 157 H C 1.861 177.084 175.328 -0.176 0.000 1.098 157 H CA 1.693 57.537 56.048 -0.340 0.000 1.315 157 H CB -0.167 29.279 29.762 -0.526 0.000 1.382 157 H HN 0.472 nan 8.280 nan 0.000 0.523 158 L N 0.165 121.162 121.223 -0.375 0.000 2.109 158 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 158 L C 2.887 179.627 176.870 -0.218 0.000 1.086 158 L CA 0.560 55.200 54.840 -0.333 0.000 0.760 158 L CB -0.292 41.650 42.059 -0.195 0.000 0.910 158 L HN 0.107 nan 8.230 nan 0.000 0.437 159 V N -0.045 119.771 119.914 -0.163 0.000 2.392 159 V HA -0.258 3.861 4.120 -0.000 0.000 0.249 159 V C 2.469 178.494 176.094 -0.115 0.000 1.059 159 V CA 1.726 63.954 62.300 -0.119 0.000 1.051 159 V CB -0.435 31.329 31.823 -0.098 0.000 0.658 159 V HN 0.473 nan 8.190 nan 0.000 0.455 160 E N -0.619 119.514 120.200 -0.111 0.000 2.230 160 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 160 E C 2.226 178.778 176.600 -0.080 0.000 0.987 160 E CA 0.586 56.943 56.400 -0.073 0.000 0.841 160 E CB -0.093 29.596 29.700 -0.017 0.000 0.783 160 E HN 0.684 nan 8.360 nan 0.000 0.481 161 Q N 0.652 120.357 119.800 -0.159 0.000 2.084 161 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 161 Q C 2.233 178.185 176.000 -0.079 0.000 0.978 161 Q CA 1.400 57.116 55.803 -0.145 0.000 0.844 161 Q CB -0.165 28.418 28.738 -0.258 0.000 0.898 161 Q HN 0.198 nan 8.270 nan 0.000 0.426 162 A N 0.975 123.744 122.820 -0.085 0.000 1.858 162 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 162 A C 2.083 179.664 177.584 -0.006 0.000 1.190 162 A CA 1.171 53.183 52.037 -0.042 0.000 0.617 162 A CB -0.835 18.134 19.000 -0.053 0.000 0.827 162 A HN 0.300 nan 8.150 nan 0.000 0.443 163 L N -0.526 120.676 121.223 -0.036 0.000 2.042 163 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 163 L C 2.560 179.493 176.870 0.104 0.000 1.076 163 L CA 1.330 56.164 54.840 -0.010 0.000 0.749 163 L CB -0.476 41.519 42.059 -0.106 0.000 0.893 163 L HN 0.277 nan 8.230 nan 0.000 0.432 164 V N -1.490 118.456 119.914 0.054 0.000 2.358 164 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 164 V C 2.630 178.763 176.094 0.065 0.000 1.047 164 V CA 1.852 64.191 62.300 0.065 0.000 1.035 164 V CB -0.168 31.677 31.823 0.037 0.000 0.658 164 V HN 0.447 nan 8.190 nan 0.000 0.452 165 S N -0.507 115.220 115.700 0.045 0.000 2.365 165 S HA -0.259 4.210 4.470 -0.000 0.000 0.225 165 S C 2.037 176.678 174.600 0.068 0.000 1.039 165 S CA 2.123 60.349 58.200 0.044 0.000 1.033 165 S CB -0.276 62.939 63.200 0.026 0.000 0.887 165 S HN 0.490 nan 8.310 nan 0.000 0.447 166 M N 0.650 120.318 119.600 0.113 0.000 2.132 166 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 166 M C 2.510 178.879 176.300 0.116 0.000 1.065 166 M CA 1.452 56.844 55.300 0.154 0.000 1.122 166 M CB -0.704 32.081 32.600 0.309 0.000 1.365 166 M HN 0.503 nan 8.290 nan 0.000 0.411 167 A N 0.218 123.135 122.820 0.161 0.000 1.902 167 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 167 A C 1.960 179.563 177.584 0.031 0.000 1.181 167 A CA 1.627 53.710 52.037 0.075 0.000 0.623 167 A CB -0.563 18.522 19.000 0.141 0.000 0.818 167 A HN 0.514 nan 8.150 nan 0.000 0.443 168 E N -0.878 119.348 120.200 0.044 0.000 2.076 168 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 168 E C 1.823 178.433 176.600 0.017 0.000 0.979 168 E CA 0.926 57.342 56.400 0.027 0.000 0.807 168 E CB 0.003 29.721 29.700 0.030 0.000 0.761 168 E HN 0.497 nan 8.360 nan 0.000 0.454 169 E N 0.142 120.355 120.200 0.022 0.000 2.250 169 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 169 E C 1.049 177.654 176.600 0.008 0.000 0.986 169 E CA 0.686 57.095 56.400 0.016 0.000 0.849 169 E CB 0.388 30.101 29.700 0.022 0.000 0.797 169 E HN 0.234 nan 8.360 nan 0.000 0.482 170 Q N -0.867 118.935 119.800 0.003 0.000 2.093 170 Q HA 0.213 4.553 4.340 -0.000 0.000 0.217 170 Q C 1.481 177.448 176.000 -0.054 0.000 0.785 170 Q CA 0.155 55.950 55.803 -0.013 0.000 1.038 170 Q CB 1.250 29.991 28.738 0.006 0.000 1.190 170 Q HN 0.176 nan 8.270 nan 0.000 0.468 171 G N 1.590 110.352 108.800 -0.064 0.000 2.529 171 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 171 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 171 G C 1.165 176.009 174.900 -0.094 0.000 1.177 171 G CA 1.078 46.111 45.100 -0.111 0.000 0.773 171 G HN 0.353 nan 8.290 nan 0.000 0.573 172 E N -0.361 119.808 120.200 -0.051 0.000 2.051 172 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 172 E C 2.695 179.276 176.600 -0.031 0.000 0.991 172 E CA 1.456 57.836 56.400 -0.034 0.000 0.799 172 E CB -0.161 29.526 29.700 -0.022 0.000 0.748 172 E HN 0.376 nan 8.360 nan 0.000 0.449 173 T N 1.212 115.748 114.554 -0.030 0.000 2.737 173 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 173 T C 1.865 176.551 174.700 -0.023 0.000 1.040 173 T CA 1.241 63.330 62.100 -0.017 0.000 1.142 173 T CB -0.148 68.714 68.868 -0.011 0.000 0.861 173 T HN 0.180 nan 8.240 nan 0.000 0.456 174 I N 0.267 120.798 120.570 -0.066 0.000 2.286 174 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 174 I C 2.404 178.475 176.117 -0.077 0.000 1.104 174 I CA 0.806 62.045 61.300 -0.101 0.000 1.397 174 I CB -0.175 37.667 38.000 -0.264 0.000 1.072 174 I HN 0.084 nan 8.210 nan 0.000 0.417 175 V N 0.897 120.769 119.914 -0.070 0.000 2.379 175 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 175 V C 2.316 178.398 176.094 -0.020 0.000 1.044 175 V CA 1.458 63.752 62.300 -0.011 0.000 1.036 175 V CB -0.351 31.481 31.823 0.015 0.000 0.664 175 V HN 0.347 nan 8.190 nan 0.000 0.453 176 L N 0.267 121.490 121.223 -0.000 0.000 2.083 176 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 176 L C 2.616 179.515 176.870 0.049 0.000 1.083 176 L CA 1.755 56.629 54.840 0.056 0.000 0.752 176 L CB -1.139 40.968 42.059 0.081 0.000 0.899 176 L HN 0.483 nan 8.230 nan 0.000 0.433 177 G N -0.500 108.317 108.800 0.028 0.000 2.408 177 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 177 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 177 G C 1.761 176.646 174.900 -0.026 0.000 1.150 177 G CA 0.785 45.899 45.100 0.024 0.000 0.776 177 G HN 0.464 nan 8.290 nan 0.000 0.542 178 A N 0.731 123.524 122.820 -0.045 0.000 1.898 178 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 178 A C 2.351 179.786 177.584 -0.249 0.000 1.181 178 A CA 1.715 53.733 52.037 -0.032 0.000 0.620 178 A CB -0.451 18.614 19.000 0.107 0.000 0.819 178 A HN 0.260 nan 8.150 nan 0.000 0.442 179 R N -0.346 119.764 120.500 -0.649 0.000 2.091 179 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 179 R C 1.574 177.515 176.300 -0.599 0.000 1.136 179 R CA 2.020 57.362 56.100 -1.263 0.000 0.959 179 R CB -0.507 29.163 30.300 -1.051 0.000 0.856 179 R HN 0.448 nan 8.270 nan 0.000 0.437 180 I N 0.714 121.055 120.570 -0.382 0.000 3.603 180 I HA -0.030 4.140 4.170 -0.000 0.000 0.297 180 I C 1.578 177.642 176.117 -0.088 0.000 1.269 180 I CA 0.732 61.833 61.300 -0.331 0.000 1.361 180 I CB -0.030 37.726 38.000 -0.407 0.000 1.063 180 I HN 0.039 nan 8.210 nan 0.000 0.448 181 T N 2.167 116.687 114.554 -0.057 0.000 2.635 181 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 181 T C -0.425 174.314 174.700 0.065 0.000 1.040 181 T CA 2.230 64.341 62.100 0.018 0.000 1.156 181 T CB -1.149 67.722 68.868 0.004 0.000 0.863 181 T HN 0.256 nan 8.240 nan 0.000 0.430 182 P HA -0.071 nan 4.420 nan 0.000 0.215 182 P C 1.328 178.712 177.300 0.140 0.000 1.157 182 P CA 1.256 64.409 63.100 0.089 0.000 0.874 182 P CB -0.024 31.713 31.700 0.062 0.000 0.790 183 E N -0.442 119.827 120.200 0.115 0.000 2.047 183 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 183 E C 2.173 178.923 176.600 0.251 0.000 0.987 183 E CA 1.527 58.039 56.400 0.187 0.000 0.799 183 E CB -1.177 28.624 29.700 0.168 0.000 0.752 183 E HN 0.123 nan 8.360 nan 0.000 0.449 184 A N 0.140 123.099 122.820 0.231 0.000 1.902 184 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 184 A C 2.115 179.705 177.584 0.011 0.000 1.181 184 A CA 1.475 53.517 52.037 0.009 0.000 0.623 184 A CB -0.860 18.172 19.000 0.053 0.000 0.818 184 A HN 0.382 nan 8.150 nan 0.000 0.443 185 Y N 0.576 120.861 120.300 -0.025 0.000 2.070 185 Y HA -0.244 4.305 4.550 -0.000 0.000 0.280 185 Y C 2.581 178.463 175.900 -0.030 0.000 1.148 185 Y CA 2.156 60.242 58.100 -0.024 0.000 1.125 185 Y CB -0.287 38.170 38.460 -0.004 0.000 0.975 185 Y HN 0.164 nan 8.280 nan 0.000 0.492 186 R N 0.295 120.807 120.500 0.019 0.000 2.094 186 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 186 R C 2.192 178.416 176.300 -0.127 0.000 1.137 186 R CA 1.964 58.020 56.100 -0.073 0.000 0.943 186 R CB -0.904 29.414 30.300 0.030 0.000 0.850 186 R HN 0.478 nan 8.270 nan 0.000 0.433 187 E N 0.846 120.981 120.200 -0.109 0.000 2.110 187 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 187 E C 1.696 178.180 176.600 -0.192 0.000 0.988 187 E CA 1.857 58.159 56.400 -0.164 0.000 0.804 187 E CB -0.148 29.377 29.700 -0.291 0.000 0.745 187 E HN 0.311 nan 8.360 nan 0.000 0.458 188 S N -0.659 114.919 115.700 -0.203 0.000 2.474 188 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 188 S C 1.987 176.473 174.600 -0.190 0.000 0.997 188 S CA 0.911 59.007 58.200 -0.173 0.000 0.949 188 S CB -0.254 62.863 63.200 -0.138 0.000 0.766 188 S HN 0.235 nan 8.310 nan 0.000 0.517 189 Q N 2.073 121.725 119.800 -0.246 0.000 2.077 189 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 189 Q C 2.019 177.931 176.000 -0.147 0.000 0.989 189 Q CA 2.051 57.706 55.803 -0.246 0.000 0.853 189 Q CB -0.709 27.881 28.738 -0.246 0.000 0.907 189 Q HN 0.679 nan 8.270 nan 0.000 0.418 190 S N -0.758 114.871 115.700 -0.117 0.000 2.571 190 S HA -0.033 4.437 4.470 -0.000 0.000 0.245 190 S C 1.402 175.961 174.600 -0.067 0.000 0.976 190 S CA 0.714 58.865 58.200 -0.082 0.000 0.954 190 S CB -0.663 62.492 63.200 -0.074 0.000 0.756 190 S HN 0.706 nan 8.310 nan 0.000 0.535 191 G N 0.295 109.051 108.800 -0.073 0.000 2.458 191 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.237 191 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.237 191 G C 0.932 175.808 174.900 -0.040 0.000 1.113 191 G CA 0.480 45.548 45.100 -0.053 0.000 0.655 191 G HN 0.485 nan 8.290 nan 0.000 0.513 192 V N 0.946 120.836 119.914 -0.039 0.000 2.649 192 V HA 0.161 4.281 4.120 -0.000 0.000 0.248 192 V C 0.794 176.892 176.094 0.006 0.000 1.054 192 V CA 1.588 63.875 62.300 -0.021 0.000 1.073 192 V CB -0.112 31.694 31.823 -0.028 0.000 0.699 192 V HN 0.472 nan 8.190 nan 0.000 0.463 193 N N 0.677 119.368 118.700 -0.014 0.000 2.564 193 N HA 0.373 5.113 4.740 -0.000 0.000 0.248 193 N C -2.867 172.669 175.510 0.044 0.000 0.986 193 N CA -1.500 51.581 53.050 0.051 0.000 0.921 193 N CB 1.711 40.134 38.487 -0.107 0.000 1.136 193 N HN 0.189 nan 8.380 nan 0.000 0.509 194 P HA 0.055 nan 4.420 nan 0.000 0.272 194 P C 1.194 178.497 177.300 0.005 0.000 1.240 194 P CA -0.610 62.495 63.100 0.009 0.000 0.791 194 P CB 1.046 32.730 31.700 -0.026 0.000 0.978 195 L N 1.529 122.744 121.223 -0.013 0.000 2.056 195 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 195 L C 2.116 178.993 176.870 0.012 0.000 1.078 195 L CA 2.180 57.019 54.840 -0.000 0.000 0.749 195 L CB -1.321 40.764 42.059 0.045 0.000 0.901 195 L HN 0.260 nan 8.230 nan 0.000 0.433 196 Q N -0.218 119.581 119.800 -0.002 0.000 2.062 196 Q HA -0.013 4.327 4.340 -0.000 0.000 0.196 196 Q C -0.651 175.342 176.000 -0.012 0.000 0.967 196 Q CA 1.655 57.456 55.803 -0.003 0.000 0.832 196 Q CB -1.233 27.493 28.738 -0.020 0.000 0.899 196 Q HN 0.340 nan 8.270 nan 0.000 0.442 197 P HA -0.162 nan 4.420 nan 0.000 0.218 197 P C 0.984 178.364 177.300 0.133 0.000 1.148 197 P CA 0.825 63.829 63.100 -0.160 0.000 0.822 197 P CB 0.032 31.363 31.700 -0.615 0.000 0.784 198 L N -0.193 121.156 121.223 0.211 0.000 1.994 198 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 198 L C 2.681 179.704 176.870 0.255 0.000 1.071 198 L CA 1.791 56.737 54.840 0.178 0.000 0.745 198 L CB -1.582 40.346 42.059 -0.218 0.000 0.892 198 L HN -0.050 nan 8.230 nan 0.000 0.431 199 R N -0.319 120.284 120.500 0.171 0.000 2.080 199 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 199 R C 1.872 178.299 176.300 0.212 0.000 1.137 199 R CA 1.681 57.901 56.100 0.199 0.000 0.943 199 R CB -0.510 29.858 30.300 0.114 0.000 0.846 199 R HN 0.399 nan 8.270 nan 0.000 0.431 200 D N -0.303 120.179 120.400 0.136 0.000 2.123 200 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 200 D C 1.828 178.208 176.300 0.133 0.000 0.992 200 D CA 1.527 55.588 54.000 0.101 0.000 0.833 200 D CB -0.402 40.420 40.800 0.036 0.000 0.954 200 D HN 0.197 nan 8.370 nan 0.000 0.455 201 T N -0.165 114.509 114.554 0.200 0.000 2.746 201 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 201 T C 1.770 176.608 174.700 0.231 0.000 1.039 201 T CA 1.045 63.285 62.100 0.233 0.000 1.142 201 T CB -0.473 68.609 68.868 0.357 0.000 0.866 201 T HN 0.242 nan 8.240 nan 0.000 0.444 202 Y N 2.137 122.544 120.300 0.178 0.000 2.145 202 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 202 Y C 2.663 178.589 175.900 0.043 0.000 1.145 202 Y CA 1.627 59.780 58.100 0.088 0.000 1.148 202 Y CB -0.272 38.234 38.460 0.076 0.000 0.981 202 Y HN -0.027 nan 8.280 nan 0.000 0.507 203 R N 0.279 120.789 120.500 0.017 0.000 2.081 203 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 203 R C 1.688 177.930 176.300 -0.096 0.000 1.131 203 R CA 2.182 58.234 56.100 -0.080 0.000 0.960 203 R CB -0.351 29.982 30.300 0.055 0.000 0.856 203 R HN 0.362 nan 8.270 nan 0.000 0.436 204 D N 0.230 120.620 120.400 -0.018 0.000 2.144 204 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 204 D C 1.712 178.026 176.300 0.024 0.000 0.978 204 D CA 1.388 55.394 54.000 0.010 0.000 0.833 204 D CB -0.271 40.555 40.800 0.043 0.000 0.961 204 D HN 0.408 nan 8.370 nan 0.000 0.470 205 A N 0.481 123.295 122.820 -0.010 0.000 1.972 205 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 205 A C 2.401 179.902 177.584 -0.138 0.000 1.169 205 A CA 1.100 53.131 52.037 -0.011 0.000 0.635 205 A CB -0.445 18.499 19.000 -0.094 0.000 0.810 205 A HN 0.171 nan 8.150 nan 0.000 0.446 206 V N -1.094 118.667 119.914 -0.256 0.000 2.725 206 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 206 V C 2.380 178.402 176.094 -0.121 0.000 1.058 206 V CA 1.761 63.909 62.300 -0.254 0.000 1.080 206 V CB -0.341 31.239 31.823 -0.405 0.000 0.713 206 V HN 0.544 nan 8.190 nan 0.000 0.465 207 M N -0.606 118.944 119.600 -0.084 0.000 2.615 207 M HA 0.291 4.771 4.480 -0.000 0.000 0.262 207 M C 1.245 177.547 176.300 0.004 0.000 1.198 207 M CA 1.018 56.296 55.300 -0.037 0.000 1.165 207 M CB 0.686 33.263 32.600 -0.038 0.000 1.310 207 M HN 0.403 nan 8.290 nan 0.000 0.494 208 G N -0.420 108.397 108.800 0.028 0.000 4.566 208 G HA2 0.217 4.176 3.960 -0.000 0.000 0.276 208 G HA3 0.217 4.176 3.960 -0.000 0.000 0.276 208 G C -1.334 173.620 174.900 0.089 0.000 1.248 208 G CA -0.373 44.754 45.100 0.045 0.000 0.858 208 G HN 0.108 nan 8.290 nan 0.000 0.549 209 Y N 0.784 121.069 120.300 -0.025 0.000 2.578 209 Y HA 0.220 4.770 4.550 -0.000 0.000 0.339 209 Y C 1.121 177.024 175.900 0.006 0.000 1.231 209 Y CA 0.586 58.679 58.100 -0.012 0.000 1.461 209 Y CB 1.053 39.503 38.460 -0.017 0.000 1.323 209 Y HN 0.382 nan 8.280 nan 0.000 0.590 210 Q N 3.505 122.964 119.800 -0.568 0.000 2.118 210 Q HA 0.337 4.677 4.340 -0.000 0.000 0.219 210 Q C -0.008 175.706 176.000 -0.478 0.000 0.794 210 Q CA 0.225 55.803 55.803 -0.374 0.000 1.035 210 Q CB 0.844 29.475 28.738 -0.179 0.000 1.177 210 Q HN 1.066 nan 8.270 nan 0.000 0.478 211 G N 0.788 108.974 108.800 -1.024 0.000 2.541 211 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 211 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 211 G C -0.083 174.634 174.900 -0.305 0.000 1.286 211 G CA -0.414 44.371 45.100 -0.526 0.000 0.894 211 G HN 0.189 nan 8.290 nan 0.000 0.575 212 I N -0.372 120.211 120.570 0.021 0.000 2.439 212 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 212 I C 2.211 178.419 176.117 0.151 0.000 1.139 212 I CA 1.825 63.215 61.300 0.150 0.000 1.438 212 I CB -0.117 37.983 38.000 0.167 0.000 1.085 212 I HN 0.661 nan 8.210 nan 0.000 0.427 213 Y N 1.606 121.909 120.300 0.004 0.000 2.220 213 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 213 Y C 2.378 178.329 175.900 0.085 0.000 1.129 213 Y CA 1.545 59.665 58.100 0.033 0.000 1.161 213 Y CB -0.538 37.910 38.460 -0.020 0.000 0.997 213 Y HN 0.185 nan 8.280 nan 0.000 0.522 214 A N 0.580 123.377 122.820 -0.037 0.000 1.877 214 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 214 A C 2.394 179.922 177.584 -0.094 0.000 1.186 214 A CA 1.838 53.801 52.037 -0.123 0.000 0.620 214 A CB -1.250 17.692 19.000 -0.097 0.000 0.822 214 A HN 0.647 nan 8.150 nan 0.000 0.443 215 I N -1.234 119.331 120.570 -0.008 0.000 2.252 215 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 215 I C 2.415 178.580 176.117 0.080 0.000 1.102 215 I CA 1.544 62.898 61.300 0.090 0.000 1.385 215 I CB -0.227 37.925 38.000 0.252 0.000 1.064 215 I HN 0.744 nan 8.210 nan 0.000 0.414 216 W N 1.382 122.639 121.300 -0.071 0.000 2.318 216 W HA -0.279 4.381 4.660 -0.000 0.000 0.313 216 W C 2.324 178.755 176.519 -0.147 0.000 1.221 216 W CA 2.044 59.328 57.345 -0.102 0.000 1.266 216 W CB -0.609 28.769 29.460 -0.137 0.000 1.150 216 W HN 0.182 nan 8.180 nan 0.000 0.496 217 S N 0.866 116.428 115.700 -0.231 0.000 2.368 217 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 217 S C 1.181 175.629 174.600 -0.253 0.000 1.029 217 S CA 1.741 59.752 58.200 -0.314 0.000 0.988 217 S CB -0.515 62.460 63.200 -0.374 0.000 0.838 217 S HN 0.194 nan 8.310 nan 0.000 0.462 218 D N 1.678 121.977 120.400 -0.169 0.000 2.117 218 D HA -0.008 4.631 4.640 -0.000 0.000 0.198 218 D C 1.910 178.161 176.300 -0.081 0.000 0.982 218 D CA 0.618 54.555 54.000 -0.105 0.000 0.828 218 D CB -0.446 40.331 40.800 -0.038 0.000 0.967 218 D HN 0.270 nan 8.370 nan 0.000 0.464 219 L N 0.457 121.636 121.223 -0.073 0.000 1.990 219 L HA -0.188 4.151 4.340 -0.000 0.000 0.213 219 L C 1.480 178.303 176.870 -0.079 0.000 1.072 219 L CA 1.073 55.924 54.840 0.018 0.000 0.755 219 L CB -0.386 41.603 42.059 -0.116 0.000 0.889 219 L HN 0.091 nan 8.230 nan 0.000 0.432 223 F N 2.198 122.073 119.950 -0.124 0.000 2.623 223 F HA 0.345 4.872 4.527 -0.000 0.000 0.361 223 F C -1.764 173.962 175.800 -0.123 0.000 1.469 223 F CA -1.623 56.307 58.000 -0.117 0.000 1.126 223 F CB 1.239 40.166 39.000 -0.122 0.000 1.221 223 F HN -0.138 nan 8.300 nan 0.000 0.536 224 P HA -0.054 nan 4.420 nan 0.000 0.222 224 P C -0.045 177.241 177.300 -0.023 0.000 1.153 224 P CA 1.238 64.311 63.100 -0.046 0.000 0.798 224 P CB 0.238 31.899 31.700 -0.066 0.000 0.796 225 N N -0.281 118.415 118.700 -0.007 0.000 2.389 225 N HA 0.303 5.043 4.740 -0.000 0.000 0.260 225 N C 0.639 176.161 175.510 0.020 0.000 1.191 225 N CA -0.319 52.731 53.050 -0.001 0.000 0.885 225 N CB 0.711 39.193 38.487 -0.009 0.000 1.162 225 N HN 0.087 nan 8.380 nan 0.000 0.512 226 G N -0.456 108.376 108.800 0.052 0.000 3.075 226 G HA2 0.236 4.196 3.960 -0.000 0.000 0.253 226 G HA3 0.236 4.196 3.960 -0.000 0.000 0.253 226 G C -1.338 173.557 174.900 -0.008 0.000 1.353 226 G CA -0.310 44.829 45.100 0.065 0.000 1.051 226 G HN 0.081 nan 8.290 nan 0.000 0.553 227 D N -0.288 120.071 120.400 -0.069 0.000 2.473 227 D HA 0.306 4.945 4.640 -0.000 0.000 0.226 227 D C 1.313 177.511 176.300 -0.169 0.000 1.089 227 D CA -0.536 53.408 54.000 -0.093 0.000 0.883 227 D CB 0.650 41.403 40.800 -0.079 0.000 1.029 227 D HN 0.169 nan 8.370 nan 0.000 0.517 228 I N 1.928 122.412 120.570 -0.145 0.000 2.394 228 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 228 I C 1.512 177.554 176.117 -0.125 0.000 1.136 228 I CA 0.575 61.759 61.300 -0.193 0.000 1.425 228 I CB 0.150 38.053 38.000 -0.161 0.000 1.079 228 I HN 0.332 nan 8.210 nan 0.000 0.425 229 D N 0.229 120.595 120.400 -0.056 0.000 2.116 229 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 229 D C 2.312 178.593 176.300 -0.032 0.000 0.998 229 D CA 1.849 55.840 54.000 -0.014 0.000 0.836 229 D CB -0.199 40.603 40.800 0.004 0.000 0.951 229 D HN 0.230 nan 8.370 nan 0.000 0.449 230 S N -0.215 115.446 115.700 -0.066 0.000 2.423 230 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 230 S C 2.101 176.656 174.600 -0.075 0.000 1.014 230 S CA 0.781 58.944 58.200 -0.063 0.000 0.965 230 S CB -0.112 63.037 63.200 -0.084 0.000 0.785 230 S HN 0.046 nan 8.310 nan 0.000 0.495 231 V N 1.928 121.730 119.914 -0.188 0.000 2.307 231 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 231 V C 2.349 178.456 176.094 0.022 0.000 1.045 231 V CA 1.894 64.067 62.300 -0.211 0.000 1.024 231 V CB -0.711 30.729 31.823 -0.639 0.000 0.651 231 V HN 0.499 nan 8.190 nan 0.000 0.449 232 I N -0.363 120.202 120.570 -0.009 0.000 2.194 232 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 232 I C 2.412 178.559 176.117 0.048 0.000 1.093 232 I CA 1.516 62.841 61.300 0.042 0.000 1.355 232 I CB -0.402 37.629 38.000 0.052 0.000 1.046 232 I HN 0.305 nan 8.210 nan 0.000 0.413 233 L N 0.615 121.866 121.223 0.046 0.000 1.994 233 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 233 L C 2.379 179.281 176.870 0.053 0.000 1.071 233 L CA 1.804 56.669 54.840 0.041 0.000 0.745 233 L CB -0.912 41.169 42.059 0.037 0.000 0.892 233 L HN 0.250 nan 8.230 nan 0.000 0.431 234 F N -0.205 119.714 119.950 -0.051 0.000 2.087 234 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 234 F C 2.022 177.808 175.800 -0.023 0.000 1.100 234 F CA 2.155 60.126 58.000 -0.049 0.000 1.226 234 F CB -0.529 38.426 39.000 -0.075 0.000 0.983 234 F HN 0.100 nan 8.300 nan 0.000 0.479 235 L N -0.152 120.966 121.223 -0.174 0.000 2.056 235 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 235 L C 1.799 178.582 176.870 -0.145 0.000 1.078 235 L CA 0.761 55.474 54.840 -0.211 0.000 0.749 235 L CB -0.764 41.301 42.059 0.010 0.000 0.901 235 L HN 0.235 nan 8.230 nan 0.000 0.433 239 L N 0.930 122.132 121.223 -0.035 0.000 2.141 239 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 239 L C 2.523 179.379 176.870 -0.024 0.000 1.094 239 L CA 1.673 56.514 54.840 0.001 0.000 0.763 239 L CB -0.272 41.762 42.059 -0.041 0.000 0.908 239 L HN 0.431 nan 8.230 nan 0.000 0.437 240 S N 0.087 115.764 115.700 -0.039 0.000 2.383 240 S HA -0.110 4.359 4.470 -0.000 0.000 0.227 240 S C 2.248 176.834 174.600 -0.023 0.000 1.026 240 S CA 1.096 59.278 58.200 -0.031 0.000 0.981 240 S CB -0.212 62.969 63.200 -0.032 0.000 0.818 240 S HN 0.485 nan 8.310 nan 0.000 0.472 241 A N 2.151 124.954 122.820 -0.029 0.000 1.902 241 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 241 A C 1.794 179.378 177.584 -0.001 0.000 1.181 241 A CA 1.765 53.791 52.037 -0.018 0.000 0.623 241 A CB -0.766 18.215 19.000 -0.032 0.000 0.818 241 A HN 0.338 nan 8.150 nan 0.000 0.443 242 D N -0.401 120.002 120.400 0.006 0.000 2.116 242 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 242 D C 1.714 178.021 176.300 0.011 0.000 0.998 242 D CA 1.125 55.140 54.000 0.026 0.000 0.836 242 D CB -0.425 40.403 40.800 0.047 0.000 0.951 242 D HN 0.289 nan 8.370 nan 0.000 0.449 243 L N 0.662 121.884 121.223 -0.002 0.000 2.191 243 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 243 L C 2.105 178.973 176.870 -0.003 0.000 1.103 243 L CA 1.547 56.382 54.840 -0.008 0.000 0.769 243 L CB -0.572 41.478 42.059 -0.016 0.000 0.908 243 L HN -0.014 nan 8.230 nan 0.000 0.438 244 Q N -1.238 118.562 119.800 -0.000 0.000 2.079 244 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 244 Q C 2.077 178.081 176.000 0.006 0.000 0.974 244 Q CA 1.864 57.668 55.803 0.002 0.000 0.840 244 Q CB 0.022 28.761 28.738 0.002 0.000 0.898 244 Q HN 0.664 nan 8.270 nan 0.000 0.430 245 S N -0.974 114.734 115.700 0.013 0.000 2.575 245 S HA 0.007 4.477 4.470 -0.000 0.000 0.215 245 S C 1.548 176.157 174.600 0.015 0.000 0.966 245 S CA 0.141 58.351 58.200 0.017 0.000 0.911 245 S CB 0.275 63.493 63.200 0.029 0.000 0.780 245 S HN 0.157 nan 8.310 nan 0.000 0.514 246 Q N 1.698 121.504 119.800 0.010 0.000 2.061 246 Q HA 0.096 4.436 4.340 -0.000 0.000 0.195 246 Q C 0.124 176.126 176.000 0.004 0.000 0.967 246 Q CA 0.943 56.750 55.803 0.007 0.000 0.829 246 Q CB -0.497 28.241 28.738 0.001 0.000 0.900 246 Q HN 0.320 nan 8.270 nan 0.000 0.450 247 Q N 1.099 120.900 119.800 0.001 0.000 4.129 247 Q HA -0.145 4.195 4.340 -0.000 0.000 0.390 247 Q C 0.283 176.284 176.000 0.000 0.000 1.090 247 Q CA 1.030 56.833 55.803 -0.000 0.000 1.344 247 Q CB -1.133 27.605 28.738 -0.000 0.000 1.031 247 Q HN 0.544 nan 8.270 nan 0.000 0.470 248 S N 0.247 115.946 115.700 -0.000 0.000 3.414 248 S HA 0.618 5.088 4.470 -0.000 0.000 0.193 248 S C 0.996 175.595 174.600 -0.001 0.000 0.825 248 S CA 0.234 58.434 58.200 0.000 0.000 0.837 248 S CB 0.598 63.798 63.200 0.001 0.000 0.940 248 S HN 0.559 nan 8.310 nan 0.000 0.639 249 G N 0.400 109.199 108.800 -0.002 0.000 3.410 249 G HA2 0.267 4.227 3.960 -0.000 0.000 0.127 249 G HA3 0.267 4.227 3.960 -0.000 0.000 0.127 249 G C 1.062 175.960 174.900 -0.002 0.000 1.332 249 G CA 0.683 45.782 45.100 -0.001 0.000 1.156 249 G HN 0.393 nan 8.290 nan 0.000 0.591 250 S N 0.675 116.375 115.700 -0.001 0.000 2.388 250 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 250 S C 2.360 176.957 174.600 -0.005 0.000 1.034 250 S CA 1.654 59.854 58.200 -0.000 0.000 0.963 250 S CB -0.500 62.702 63.200 0.003 0.000 0.827 250 S HN 0.666 nan 8.310 nan 0.000 0.481 251 G N 1.687 110.482 108.800 -0.008 0.000 2.469 251 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.219 251 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.219 251 G C 1.411 176.298 174.900 -0.022 0.000 1.150 251 G CA 0.946 46.037 45.100 -0.016 0.000 0.763 251 G HN 0.417 nan 8.290 nan 0.000 0.561 252 R N 0.715 121.206 120.500 -0.016 0.000 2.062 252 R HA 0.046 4.386 4.340 -0.000 0.000 0.229 252 R C 1.585 177.873 176.300 -0.021 0.000 1.128 252 R CA 0.791 56.880 56.100 -0.017 0.000 0.960 252 R CB -0.234 30.059 30.300 -0.010 0.000 0.855 252 R HN 0.538 nan 8.270 nan 0.000 0.432 256 G N 0.972 109.731 108.800 -0.069 0.000 2.442 256 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 256 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 256 G C 1.304 176.172 174.900 -0.055 0.000 1.141 256 G CA 1.250 46.319 45.100 -0.050 0.000 0.763 256 G HN 0.266 nan 8.290 nan 0.000 0.554 257 I N 0.291 120.823 120.570 -0.063 0.000 2.353 257 I HA -0.107 4.062 4.170 -0.000 0.000 0.248 257 I C 2.706 178.759 176.117 -0.106 0.000 1.119 257 I CA 0.334 61.613 61.300 -0.035 0.000 1.417 257 I CB -0.064 37.948 38.000 0.020 0.000 1.078 257 I HN 0.035 nan 8.210 nan 0.000 0.421 258 V N 1.218 120.945 119.914 -0.312 0.000 2.343 258 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 258 V C 2.302 178.284 176.094 -0.186 0.000 1.051 258 V CA 1.776 63.782 62.300 -0.490 0.000 1.036 258 V CB -0.427 31.009 31.823 -0.646 0.000 0.654 258 V HN 0.315 nan 8.190 nan 0.000 0.451 259 I N 0.108 120.601 120.570 -0.128 0.000 2.179 259 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 259 I C 2.637 178.743 176.117 -0.018 0.000 1.088 259 I CA 1.726 62.989 61.300 -0.061 0.000 1.357 259 I CB -0.431 37.537 38.000 -0.054 0.000 1.051 259 I HN 0.261 nan 8.210 nan 0.000 0.409 260 S N 0.486 116.180 115.700 -0.010 0.000 2.370 260 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 260 S C 1.596 176.229 174.600 0.054 0.000 1.033 260 S CA 1.617 59.829 58.200 0.020 0.000 1.011 260 S CB -0.402 62.811 63.200 0.021 0.000 0.852 260 S HN 0.431 nan 8.310 nan 0.000 0.457 261 D N 1.455 121.900 120.400 0.075 0.000 2.123 261 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 261 D C 1.878 178.261 176.300 0.138 0.000 0.992 261 D CA 0.821 54.905 54.000 0.140 0.000 0.833 261 D CB -0.410 40.530 40.800 0.233 0.000 0.954 261 D HN 0.308 nan 8.370 nan 0.000 0.455 262 L N 0.290 121.570 121.223 0.096 0.000 2.093 262 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 262 L C 1.474 178.398 176.870 0.090 0.000 1.085 262 L CA 0.795 55.693 54.840 0.097 0.000 0.755 262 L CB -0.335 41.756 42.059 0.053 0.000 0.904 262 L HN 0.058 nan 8.230 nan 0.000 0.435 268 F N 2.236 122.171 119.950 -0.023 0.000 2.234 268 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 268 F C 2.369 178.150 175.800 -0.032 0.000 1.087 268 F CA 1.523 59.491 58.000 -0.054 0.000 1.340 268 F CB -0.108 38.821 39.000 -0.118 0.000 1.031 268 F HN 0.215 nan 8.300 nan 0.000 0.500 269 G N -0.498 108.427 108.800 0.208 0.000 2.503 269 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.221 269 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.221 269 G C 1.744 176.703 174.900 0.099 0.000 1.131 269 G CA 1.305 46.492 45.100 0.146 0.000 0.756 269 G HN 0.453 nan 8.290 nan 0.000 0.572 270 S N -0.815 114.927 115.700 0.070 0.000 2.500 270 S HA 0.079 4.549 4.470 -0.000 0.000 0.239 270 S C 1.633 176.256 174.600 0.038 0.000 0.989 270 S CA 1.259 59.481 58.200 0.037 0.000 0.951 270 S CB 0.172 63.374 63.200 0.003 0.000 0.759 270 S HN 0.115 nan 8.310 nan 0.000 0.523 271 V N 1.782 121.734 119.914 0.064 0.000 3.346 271 V HA 0.184 4.304 4.120 -0.000 0.000 0.309 271 V C 2.111 178.260 176.094 0.092 0.000 1.457 271 V CA 0.645 62.986 62.300 0.069 0.000 1.069 271 V CB 0.247 32.106 31.823 0.060 0.000 0.944 271 V HN 0.735 nan 8.190 nan 0.000 0.449 272 S N -0.316 115.441 115.700 0.094 0.000 2.399 272 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 272 S C 1.467 176.122 174.600 0.091 0.000 1.022 272 S CA 1.721 59.975 58.200 0.091 0.000 0.983 272 S CB -0.223 63.035 63.200 0.097 0.000 0.803 272 S HN 0.559 nan 8.310 nan 0.000 0.480 273 D N 1.558 122.009 120.400 0.085 0.000 2.149 273 D HA -0.013 4.626 4.640 -0.000 0.000 0.201 273 D C 2.248 178.614 176.300 0.111 0.000 0.972 273 D CA 1.122 55.177 54.000 0.091 0.000 0.835 273 D CB -0.490 40.352 40.800 0.071 0.000 0.966 273 D HN 0.526 nan 8.370 nan 0.000 0.476 274 Q N 0.154 120.017 119.800 0.104 0.000 2.084 274 Q HA -0.041 4.298 4.340 -0.000 0.000 0.202 274 Q C 0.947 177.058 176.000 0.184 0.000 0.978 274 Q CA 0.502 56.380 55.803 0.126 0.000 0.844 274 Q CB 0.036 28.831 28.738 0.096 0.000 0.898 274 Q HN 0.096 nan 8.270 nan 0.000 0.426 278 F N 0.911 120.998 119.950 0.227 0.000 2.075 278 F HA 0.059 4.586 4.527 -0.000 0.000 0.297 278 F C 2.235 178.299 175.800 0.439 0.000 1.113 278 F CA 2.399 60.596 58.000 0.328 0.000 1.218 278 F CB -0.092 39.105 39.000 0.329 0.000 0.984 278 F HN 0.284 nan 8.300 nan 0.000 0.472 279 W N 1.496 123.078 121.300 0.471 0.000 2.342 279 W HA -0.212 4.448 4.660 -0.000 0.000 0.297 279 W C 2.290 178.927 176.519 0.198 0.000 1.213 279 W CA 2.092 59.647 57.345 0.350 0.000 1.251 279 W CB -0.448 29.171 29.460 0.264 0.000 1.136 279 W HN 0.144 nan 8.180 nan 0.000 0.526 280 Q N -1.162 118.756 119.800 0.198 0.000 2.137 280 Q HA -0.160 4.179 4.340 -0.000 0.000 0.198 280 Q C 2.240 178.160 176.000 -0.133 0.000 0.960 280 Q CA 1.593 57.370 55.803 -0.042 0.000 0.847 280 Q CB -0.677 28.160 28.738 0.165 0.000 0.915 280 Q HN 0.422 nan 8.270 nan 0.000 0.448 281 F N -0.220 119.549 119.950 -0.302 0.000 2.075 281 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 281 F C 1.434 176.875 175.800 -0.598 0.000 1.113 281 F CA 1.418 59.103 58.000 -0.526 0.000 1.218 281 F CB 0.088 38.611 39.000 -0.796 0.000 0.984 281 F HN -0.017 nan 8.300 nan 0.000 0.472 282 F N -0.316 119.464 119.950 -0.283 0.000 2.664 282 F HA 0.061 4.588 4.527 -0.000 0.000 0.296 282 F C 1.613 177.216 175.800 -0.328 0.000 1.125 282 F CA 0.127 57.921 58.000 -0.343 0.000 1.444 282 F CB -0.280 38.543 39.000 -0.294 0.000 1.114 282 F HN -0.086 nan 8.300 nan 0.000 0.576 283 S N 0.000 115.518 115.700 -0.304 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 57.939 58.200 -0.435 0.000 1.107 283 S CB 0.000 62.659 63.200 -0.902 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517