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 2f37_1_A DATA FIRST_RESID 71 DATA SEQUENCE PNRFDRDRLF NAVSRGVPED LAGLPEYLSK TSKYLTDSEY TEGSTGKTCL DATA SEQUENCE XKAVLNLKDG VNACILPLLQ IDRDSGNPQP LVNAQCTDDY YRGHSALHIA DATA SEQUENCE IEKRSLQCVK LLVENGANVH ARACGRFFQK GXGTCFYFGE LPLSLAACTK DATA SEQUENCE QWDVVSYLLE NPHQPASLQA TDSQGNTVLH ALVXISDNSA ENIALVTSXY DATA SEQUENCE DGLLQAGARL CPTVQLEDIR NLQDLTPLKL AAKEGKIEIF RHILQREF 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 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P C 0.000 177.266 177.300 -0.056 0.000 1.155 71 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 71 P CB 0.000 31.695 31.700 -0.007 0.000 0.726 72 N N 0.814 119.516 118.700 0.004 0.000 2.336 72 N HA 0.066 4.806 4.740 0.000 0.000 0.189 72 N C 0.757 176.249 175.510 -0.030 0.000 1.113 72 N CA 0.094 53.188 53.050 0.073 0.000 0.858 72 N CB 0.334 38.930 38.487 0.182 0.000 0.970 72 N HN 0.348 nan 8.380 nan 0.000 0.471 73 R N 0.440 120.782 120.500 -0.264 0.000 2.484 73 R HA 0.053 4.393 4.340 0.000 0.000 0.293 73 R C -0.980 174.968 176.300 -0.586 0.000 1.023 73 R CA 0.250 55.917 56.100 -0.721 0.000 1.037 73 R CB -0.063 30.001 30.300 -0.393 0.000 0.951 73 R HN -0.124 nan 8.270 nan 0.000 0.418 74 F N 4.698 124.168 119.950 -0.799 0.000 2.402 74 F HA 0.175 4.702 4.527 -0.000 0.000 0.355 74 F C 0.186 175.999 175.800 0.023 0.000 1.123 74 F CA -0.712 57.156 58.000 -0.219 0.000 1.021 74 F CB 1.250 40.211 39.000 -0.065 0.000 1.160 74 F HN 0.655 nan 8.300 nan 0.000 0.451 75 D N 2.297 122.781 120.400 0.140 0.000 2.466 75 D HA 0.184 4.824 4.640 0.000 0.000 0.262 75 D C 1.239 177.737 176.300 0.329 0.000 1.177 75 D CA -0.684 53.424 54.000 0.181 0.000 1.035 75 D CB 0.629 41.444 40.800 0.026 0.000 1.105 75 D HN 0.385 nan 8.370 nan 0.000 0.551 76 R N -0.446 120.189 120.500 0.225 0.000 2.096 76 R HA -0.155 4.185 4.340 0.000 0.000 0.235 76 R C 0.756 177.147 176.300 0.152 0.000 1.127 76 R CA 1.412 57.660 56.100 0.246 0.000 0.968 76 R CB -0.243 30.038 30.300 -0.032 0.000 0.861 76 R HN 0.464 nan 8.270 nan 0.000 0.440 77 D N -0.009 120.427 120.400 0.060 0.000 2.084 77 D HA -0.189 4.451 4.640 0.000 0.000 0.194 77 D C 1.937 178.311 176.300 0.124 0.000 0.990 77 D CA 1.122 55.156 54.000 0.055 0.000 0.826 77 D CB -0.273 40.529 40.800 0.003 0.000 0.971 77 D HN 0.231 nan 8.370 nan 0.000 0.453 78 R N 0.086 120.640 120.500 0.089 0.000 2.083 78 R HA -0.148 4.192 4.340 0.000 0.000 0.237 78 R C 2.315 178.758 176.300 0.239 0.000 1.137 78 R CA 0.918 57.038 56.100 0.033 0.000 0.951 78 R CB -0.440 29.717 30.300 -0.238 0.000 0.851 78 R HN 0.137 nan 8.270 nan 0.000 0.434 79 L N 0.156 121.639 121.223 0.434 0.000 1.976 79 L HA -0.141 4.199 4.340 0.000 0.000 0.209 79 L C 1.931 179.003 176.870 0.337 0.000 1.071 79 L CA 1.840 56.949 54.840 0.448 0.000 0.746 79 L CB -0.714 41.580 42.059 0.392 0.000 0.890 79 L HN 0.095 nan 8.230 nan 0.000 0.432 80 F N 0.456 120.474 119.950 0.113 0.000 2.134 80 F HA -0.176 4.351 4.527 0.000 0.000 0.299 80 F C 2.421 178.253 175.800 0.052 0.000 1.097 80 F CA 1.383 59.424 58.000 0.070 0.000 1.264 80 F CB -0.971 38.069 39.000 0.067 0.000 1.001 80 F HN 0.268 nan 8.300 nan 0.000 0.479 81 N N 0.070 118.913 118.700 0.238 0.000 2.244 81 N HA -0.096 4.644 4.740 0.000 0.000 0.183 81 N C 1.890 177.454 175.510 0.090 0.000 1.016 81 N CA 1.243 54.370 53.050 0.128 0.000 0.866 81 N CB -0.593 37.948 38.487 0.089 0.000 0.980 81 N HN 0.236 nan 8.380 nan 0.000 0.430 82 A N 0.335 123.226 122.820 0.118 0.000 2.206 82 A HA 0.046 4.366 4.320 0.000 0.000 0.211 82 A C 1.999 179.612 177.584 0.049 0.000 1.158 82 A CA 0.886 52.986 52.037 0.105 0.000 0.761 82 A CB -0.147 18.981 19.000 0.213 0.000 0.801 82 A HN 0.216 nan 8.150 nan 0.000 0.473 83 V N -4.987 114.933 119.914 0.011 0.000 3.645 83 V HA 0.141 4.261 4.120 0.000 0.000 0.275 83 V C 1.669 177.733 176.094 -0.051 0.000 1.356 83 V CA 1.326 63.596 62.300 -0.051 0.000 1.051 83 V CB -0.046 31.698 31.823 -0.131 0.000 0.828 83 V HN 0.189 nan 8.190 nan 0.000 0.441 84 S N 1.171 116.859 115.700 -0.020 0.000 2.406 84 S HA 0.077 4.547 4.470 0.000 0.000 0.228 84 S C 1.929 176.526 174.600 -0.006 0.000 1.020 84 S CA 1.397 59.591 58.200 -0.011 0.000 0.965 84 S CB -0.227 62.987 63.200 0.024 0.000 0.798 84 S HN 0.672 nan 8.310 nan 0.000 0.488 85 R N 0.332 120.833 120.500 0.002 0.000 2.300 85 R HA 0.210 4.550 4.340 0.000 0.000 0.199 85 R C 1.308 177.604 176.300 -0.006 0.000 0.920 85 R CA 0.515 56.615 56.100 0.001 0.000 1.046 85 R CB 0.036 30.341 30.300 0.008 0.000 0.984 85 R HN 0.392 nan 8.270 nan 0.000 0.493 86 G N 1.340 110.132 108.800 -0.013 0.000 2.176 86 G HA2 -0.235 3.725 3.960 0.000 0.000 0.252 86 G HA3 -0.235 3.725 3.960 0.000 0.000 0.252 86 G C -0.089 174.803 174.900 -0.014 0.000 1.024 86 G CA 0.065 45.153 45.100 -0.020 0.000 0.755 86 G HN 0.158 nan 8.290 nan 0.000 0.507 87 V N 1.526 121.437 119.914 -0.005 0.000 2.293 87 V HA 0.309 4.429 4.120 0.000 0.000 0.275 87 V C -0.347 175.749 176.094 0.005 0.000 1.021 87 V CA -0.768 61.532 62.300 0.000 0.000 0.815 87 V CB 1.614 33.441 31.823 0.006 0.000 1.025 87 V HN 0.151 nan 8.190 nan 0.000 0.448 88 P HA -0.093 nan 4.420 nan 0.000 0.222 88 P C 0.968 178.273 177.300 0.008 0.000 1.147 88 P CA 0.864 63.960 63.100 -0.007 0.000 0.790 88 P CB 0.648 32.337 31.700 -0.019 0.000 0.780 89 E N -0.032 120.177 120.200 0.015 0.000 2.268 89 E HA -0.115 4.235 4.350 0.000 0.000 0.195 89 E C 1.502 178.134 176.600 0.054 0.000 0.995 89 E CA 0.746 57.162 56.400 0.027 0.000 0.836 89 E CB -0.724 28.986 29.700 0.018 0.000 0.763 89 E HN 0.257 nan 8.360 nan 0.000 0.491 90 D N -0.134 120.302 120.400 0.061 0.000 2.348 90 D HA -0.063 4.577 4.640 0.000 0.000 0.216 90 D C 1.138 177.571 176.300 0.222 0.000 0.970 90 D CA 0.581 54.642 54.000 0.101 0.000 0.889 90 D CB 0.172 41.018 40.800 0.076 0.000 0.912 90 D HN 0.260 nan 8.370 nan 0.000 0.524 91 L N 0.424 121.739 121.223 0.152 0.000 2.592 91 L HA 0.192 4.532 4.340 0.000 0.000 0.227 91 L C 0.947 177.871 176.870 0.091 0.000 1.127 91 L CA -0.375 54.525 54.840 0.100 0.000 0.884 91 L CB -0.059 41.958 42.059 -0.070 0.000 1.065 91 L HN -0.160 nan 8.230 nan 0.000 0.457 92 A N 0.312 123.224 122.820 0.155 0.000 2.548 92 A HA 0.373 4.693 4.320 0.000 0.000 0.247 92 A C 1.430 179.140 177.584 0.211 0.000 1.067 92 A CA 0.869 52.978 52.037 0.120 0.000 0.757 92 A CB -0.217 18.837 19.000 0.090 0.000 0.996 92 A HN 0.581 nan 8.150 nan 0.000 0.504 93 G N 1.147 110.026 108.800 0.133 0.000 2.234 93 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 93 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 93 G C 0.880 175.867 174.900 0.145 0.000 0.997 93 G CA 0.693 45.904 45.100 0.184 0.000 0.623 93 G HN 1.487 nan 8.290 nan 0.000 0.514 94 L N 2.043 123.195 121.223 -0.119 0.000 2.017 94 L HA 0.163 4.503 4.340 0.000 0.000 0.208 94 L C 0.422 177.195 176.870 -0.162 0.000 1.073 94 L CA 3.318 57.880 54.840 -0.463 0.000 0.745 94 L CB -1.067 40.386 42.059 -1.010 0.000 0.894 94 L HN 0.245 nan 8.230 nan 0.000 0.432 95 P HA -0.153 nan 4.420 nan 0.000 0.215 95 P C 1.277 178.557 177.300 -0.033 0.000 1.157 95 P CA 1.497 64.549 63.100 -0.081 0.000 0.868 95 P CB 0.010 31.672 31.700 -0.063 0.000 0.788 96 E N -1.587 118.620 120.200 0.012 0.000 2.085 96 E HA -0.221 4.129 4.350 0.000 0.000 0.194 96 E C 2.034 178.674 176.600 0.066 0.000 0.994 96 E CA 1.140 57.563 56.400 0.037 0.000 0.801 96 E CB -1.258 28.479 29.700 0.063 0.000 0.743 96 E HN 0.336 nan 8.360 nan 0.000 0.453 97 Y N 0.835 121.139 120.300 0.008 0.000 2.163 97 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 97 Y C 1.780 177.683 175.900 0.005 0.000 1.136 97 Y CA 1.373 59.498 58.100 0.042 0.000 1.147 97 Y CB -0.176 38.364 38.460 0.134 0.000 0.987 97 Y HN -0.028 nan 8.280 nan 0.000 0.509 98 L N -0.985 120.194 121.223 -0.073 0.000 2.046 98 L HA -0.237 4.103 4.340 0.000 0.000 0.208 98 L C 2.804 179.523 176.870 -0.252 0.000 1.077 98 L CA 1.649 56.370 54.840 -0.198 0.000 0.747 98 L CB -0.920 41.047 42.059 -0.153 0.000 0.896 98 L HN 0.241 nan 8.230 nan 0.000 0.432 99 S N 0.016 115.615 115.700 -0.169 0.000 2.356 99 S HA -0.261 4.209 4.470 0.000 0.000 0.223 99 S C 2.117 176.626 174.600 -0.151 0.000 1.032 99 S CA 1.696 59.811 58.200 -0.143 0.000 1.005 99 S CB -0.111 63.040 63.200 -0.081 0.000 0.867 99 S HN 0.302 nan 8.310 nan 0.000 0.449 100 K N -0.127 120.182 120.400 -0.152 0.000 2.063 100 K HA -0.108 4.212 4.320 0.000 0.000 0.208 100 K C 1.755 178.241 176.600 -0.190 0.000 1.048 100 K CA 1.816 58.019 56.287 -0.140 0.000 0.928 100 K CB -0.364 32.074 32.500 -0.103 0.000 0.713 100 K HN 0.652 nan 8.250 nan 0.000 0.442 101 T N -2.781 111.583 114.554 -0.316 0.000 3.069 101 T HA 0.131 4.481 4.350 0.000 0.000 0.252 101 T C 0.410 174.975 174.700 -0.226 0.000 1.053 101 T CA 0.238 62.156 62.100 -0.304 0.000 0.964 101 T CB 0.198 68.755 68.868 -0.518 0.000 1.005 101 T HN 0.124 nan 8.240 nan 0.000 0.532 102 S N 1.102 116.659 115.700 -0.238 0.000 3.614 102 S HA -0.150 4.320 4.470 0.000 0.000 0.360 102 S C 0.031 174.420 174.600 -0.352 0.000 1.023 102 S CA 0.624 58.670 58.200 -0.257 0.000 1.114 102 S CB -1.473 61.657 63.200 -0.115 0.000 0.907 102 S HN 0.742 nan 8.310 nan 0.000 0.470 103 K N -0.234 119.936 120.400 -0.384 0.000 2.123 103 K HA 0.686 5.006 4.320 0.000 0.000 0.248 103 K C -0.560 175.749 176.600 -0.486 0.000 0.969 103 K CA -0.529 55.612 56.287 -0.244 0.000 0.882 103 K CB 0.850 33.373 32.500 0.038 0.000 1.080 103 K HN 0.203 nan 8.250 nan 0.000 0.441 104 Y N 0.146 120.533 120.300 0.146 0.000 2.536 104 Y HA 0.215 4.765 4.550 -0.000 0.000 0.347 104 Y C 1.000 176.995 175.900 0.159 0.000 1.000 104 Y CA -0.861 57.299 58.100 0.100 0.000 1.051 104 Y CB 1.242 39.743 38.460 0.070 0.000 1.259 104 Y HN 0.344 nan 8.280 nan 0.000 0.468 105 L N 0.510 121.844 121.223 0.185 0.000 2.456 105 L HA -0.109 4.231 4.340 0.000 0.000 0.224 105 L C 1.660 178.651 176.870 0.202 0.000 1.148 105 L CA 1.616 56.498 54.840 0.069 0.000 0.825 105 L CB -0.507 41.522 42.059 -0.049 0.000 0.937 105 L HN 0.828 nan 8.230 nan 0.000 0.450 106 T N -5.607 109.081 114.554 0.223 0.000 3.107 106 T HA 0.074 4.424 4.350 0.000 0.000 0.249 106 T C 0.559 175.383 174.700 0.208 0.000 1.096 106 T CA -0.504 61.706 62.100 0.182 0.000 1.012 106 T CB -0.233 68.698 68.868 0.104 0.000 0.977 106 T HN 0.006 nan 8.240 nan 0.000 0.527 107 D N 2.834 123.407 120.400 0.288 0.000 2.449 107 D HA 0.113 4.753 4.640 0.000 0.000 0.236 107 D C 1.565 177.962 176.300 0.161 0.000 1.149 107 D CA 0.349 54.484 54.000 0.224 0.000 0.878 107 D CB 1.351 42.300 40.800 0.249 0.000 1.198 107 D HN 0.345 nan 8.370 nan 0.000 0.446 108 S N 1.702 117.456 115.700 0.090 0.000 2.387 108 S HA -0.302 4.168 4.470 0.000 0.000 0.230 108 S C 1.477 176.086 174.600 0.015 0.000 1.035 108 S CA 1.586 59.820 58.200 0.057 0.000 1.014 108 S CB -0.478 62.742 63.200 0.034 0.000 0.836 108 S HN 0.739 nan 8.310 nan 0.000 0.466 109 E N -0.117 120.046 120.200 -0.061 0.000 2.265 109 E HA -0.183 4.167 4.350 0.000 0.000 0.196 109 E C 0.957 177.429 176.600 -0.212 0.000 0.996 109 E CA 1.010 57.296 56.400 -0.191 0.000 0.832 109 E CB -0.427 29.078 29.700 -0.326 0.000 0.756 109 E HN 0.728 nan 8.360 nan 0.000 0.491 110 Y N 1.576 121.933 120.300 0.096 0.000 2.458 110 Y HA 0.179 4.729 4.550 0.000 0.000 0.256 110 Y C 0.548 176.560 175.900 0.187 0.000 1.159 110 Y CA 0.234 58.422 58.100 0.147 0.000 1.261 110 Y CB 0.749 39.325 38.460 0.193 0.000 1.119 110 Y HN 0.062 nan 8.280 nan 0.000 0.524 111 T N -3.131 111.557 114.554 0.222 0.000 2.885 111 T HA 0.454 4.804 4.350 0.000 0.000 0.285 111 T C -0.372 174.364 174.700 0.061 0.000 1.019 111 T CA -1.007 61.216 62.100 0.205 0.000 1.010 111 T CB 2.193 71.173 68.868 0.187 0.000 1.022 111 T HN -0.142 nan 8.240 nan 0.000 0.466 112 E N 1.108 121.348 120.200 0.068 0.000 2.493 112 E HA 0.354 4.704 4.350 0.000 0.000 0.255 112 E C 1.481 178.104 176.600 0.040 0.000 0.999 112 E CA 0.816 57.222 56.400 0.009 0.000 0.934 112 E CB 0.275 30.016 29.700 0.068 0.000 0.940 112 E HN 0.860 nan 8.360 nan 0.000 0.473 113 G N 2.340 111.146 108.800 0.009 0.000 2.432 113 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 113 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 113 G C 1.429 176.354 174.900 0.043 0.000 1.135 113 G CA 0.967 46.080 45.100 0.022 0.000 0.767 113 G HN 0.584 nan 8.290 nan 0.000 0.550 114 S N -0.119 115.610 115.700 0.048 0.000 2.414 114 S HA -0.042 4.428 4.470 0.000 0.000 0.227 114 S C 2.034 176.696 174.600 0.103 0.000 1.022 114 S CA 1.831 60.069 58.200 0.063 0.000 0.958 114 S CB -0.221 63.011 63.200 0.055 0.000 0.797 114 S HN 0.537 nan 8.310 nan 0.000 0.493 115 T N -4.394 110.237 114.554 0.129 0.000 2.969 115 T HA 0.541 4.891 4.350 0.000 0.000 0.258 115 T C 1.506 176.306 174.700 0.167 0.000 0.962 115 T CA 0.635 62.845 62.100 0.184 0.000 0.903 115 T CB 0.125 69.134 68.868 0.234 0.000 1.177 115 T HN 1.196 nan 8.240 nan 0.000 0.511 116 G N 2.198 111.081 108.800 0.138 0.000 2.143 116 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 116 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 116 G C -0.046 174.951 174.900 0.161 0.000 0.981 116 G CA 0.318 45.501 45.100 0.138 0.000 0.665 116 G HN 0.881 nan 8.290 nan 0.000 0.528 117 K N 1.490 121.997 120.400 0.179 0.000 2.484 117 K HA 0.362 4.682 4.320 0.000 0.000 0.280 117 K C 1.149 177.934 176.600 0.307 0.000 1.013 117 K CA 0.783 57.192 56.287 0.203 0.000 1.029 117 K CB 0.128 32.754 32.500 0.209 0.000 0.902 117 K HN 0.428 nan 8.250 nan 0.000 0.481 118 T N 0.336 115.010 114.554 0.201 0.000 2.936 118 T HA 0.159 4.509 4.350 0.000 0.000 0.282 118 T C 1.715 176.335 174.700 -0.133 0.000 1.003 118 T CA -0.469 61.740 62.100 0.182 0.000 1.005 118 T CB 1.043 69.956 68.868 0.075 0.000 1.097 118 T HN 0.848 nan 8.240 nan 0.000 0.532 119 C N 0.654 119.780 119.300 -0.290 0.000 2.422 119 C HA 0.162 4.622 4.460 0.000 0.000 0.279 119 C C 1.492 176.244 174.990 -0.397 0.000 1.305 119 C CA -0.335 58.268 59.018 -0.692 0.000 1.757 119 C CB -1.896 25.620 27.740 -0.374 0.000 1.962 119 C HN 0.817 nan 8.230 nan 0.000 0.499 123 A N 0.935 123.639 122.820 -0.194 0.000 1.902 123 A HA -0.016 4.304 4.320 0.000 0.000 0.217 123 A C 1.894 179.420 177.584 -0.098 0.000 1.181 123 A CA 2.012 53.968 52.037 -0.136 0.000 0.623 123 A CB -0.628 18.289 19.000 -0.137 0.000 0.818 123 A HN 0.086 nan 8.150 nan 0.000 0.443 124 V N -0.078 119.777 119.914 -0.099 0.000 2.453 124 V HA -0.188 3.932 4.120 0.000 0.000 0.247 124 V C 2.439 178.497 176.094 -0.059 0.000 1.048 124 V CA 1.618 63.871 62.300 -0.078 0.000 1.049 124 V CB -0.742 31.031 31.823 -0.083 0.000 0.672 124 V HN 0.540 nan 8.190 nan 0.000 0.457 125 L N 0.195 121.383 121.223 -0.059 0.000 2.265 125 L HA -0.076 4.264 4.340 0.000 0.000 0.215 125 L C 1.345 178.196 176.870 -0.031 0.000 1.117 125 L CA 1.156 55.974 54.840 -0.036 0.000 0.782 125 L CB -0.346 41.693 42.059 -0.034 0.000 0.914 125 L HN 0.397 nan 8.230 nan 0.000 0.441 126 N N 0.359 119.034 118.700 -0.042 0.000 2.546 126 N HA 0.237 4.977 4.740 0.000 0.000 0.286 126 N C -0.382 175.109 175.510 -0.032 0.000 1.259 126 N CA -0.051 52.980 53.050 -0.032 0.000 0.939 126 N CB 0.599 39.066 38.487 -0.033 0.000 1.243 126 N HN 0.228 nan 8.380 nan 0.000 0.511 127 L N 1.057 122.261 121.223 -0.031 0.000 2.410 127 L HA 0.174 4.514 4.340 0.000 0.000 0.273 127 L C 0.851 177.709 176.870 -0.021 0.000 1.152 127 L CA 0.259 55.081 54.840 -0.030 0.000 0.855 127 L CB 0.636 42.676 42.059 -0.032 0.000 1.129 127 L HN -0.078 nan 8.230 nan 0.000 0.463 128 K N 4.371 124.759 120.400 -0.020 0.000 2.425 128 K HA 0.150 4.470 4.320 0.000 0.000 0.259 128 K C -0.865 175.725 176.600 -0.016 0.000 0.978 128 K CA -0.432 55.846 56.287 -0.014 0.000 0.883 128 K CB 0.816 33.308 32.500 -0.012 0.000 1.110 128 K HN 0.604 nan 8.250 nan 0.000 0.436 129 D N 3.418 123.811 120.400 -0.013 0.000 2.947 129 D HA -0.158 4.482 4.640 0.000 0.000 0.224 129 D C 0.607 176.896 176.300 -0.019 0.000 1.132 129 D CA 1.698 55.691 54.000 -0.013 0.000 0.801 129 D CB -1.197 39.596 40.800 -0.012 0.000 1.097 129 D HN 1.099 nan 8.370 nan 0.000 0.431 130 G N -2.091 106.696 108.800 -0.022 0.000 2.176 130 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 130 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 130 G C 0.229 175.106 174.900 -0.038 0.000 0.979 130 G CA 0.302 45.383 45.100 -0.031 0.000 0.641 130 G HN 0.680 nan 8.290 nan 0.000 0.530 131 V N 1.030 120.924 119.914 -0.034 0.000 2.531 131 V HA 0.725 4.845 4.120 0.000 0.000 0.301 131 V C -0.592 175.480 176.094 -0.037 0.000 1.034 131 V CA -0.962 61.315 62.300 -0.037 0.000 0.865 131 V CB 1.946 33.750 31.823 -0.031 0.000 0.995 131 V HN 0.360 nan 8.190 nan 0.000 0.424 132 N N 3.252 121.926 118.700 -0.044 0.000 2.519 132 N HA 0.410 5.150 4.740 0.000 0.000 0.286 132 N C 0.464 175.946 175.510 -0.046 0.000 1.079 132 N CA 0.025 53.049 53.050 -0.044 0.000 0.878 132 N CB 2.243 40.699 38.487 -0.051 0.000 1.375 132 N HN 0.677 nan 8.380 nan 0.000 0.514 133 A N 2.230 125.027 122.820 -0.038 0.000 2.225 133 A HA -0.045 4.275 4.320 0.000 0.000 0.215 133 A C 1.713 179.271 177.584 -0.043 0.000 1.164 133 A CA 0.784 52.799 52.037 -0.038 0.000 0.710 133 A CB -0.474 18.508 19.000 -0.029 0.000 0.780 133 A HN 0.768 nan 8.150 nan 0.000 0.473 134 C N -1.091 118.179 119.300 -0.049 0.000 2.514 134 C HA 0.172 4.632 4.460 0.000 0.000 0.271 134 C C 2.354 177.300 174.990 -0.073 0.000 1.399 134 C CA 0.085 59.067 59.018 -0.059 0.000 1.765 134 C CB -1.272 26.432 27.740 -0.060 0.000 1.893 134 C HN 0.666 nan 8.230 nan 0.000 0.531 135 I N 0.503 121.029 120.570 -0.073 0.000 2.113 135 I HA -0.202 3.968 4.170 0.000 0.000 0.238 135 I C 2.522 178.593 176.117 -0.077 0.000 1.070 135 I CA 1.305 62.556 61.300 -0.081 0.000 1.332 135 I CB -0.505 37.447 38.000 -0.079 0.000 1.044 135 I HN 0.210 nan 8.210 nan 0.000 0.402 136 L N 1.632 122.814 121.223 -0.068 0.000 2.012 136 L HA -0.094 4.246 4.340 0.000 0.000 0.210 136 L C -0.518 176.314 176.870 -0.064 0.000 1.073 136 L CA 2.366 57.168 54.840 -0.065 0.000 0.748 136 L CB -1.850 40.175 42.059 -0.057 0.000 0.891 136 L HN 0.046 nan 8.230 nan 0.000 0.431 137 P HA -0.204 nan 4.420 nan 0.000 0.216 137 P C 2.224 179.475 177.300 -0.082 0.000 1.153 137 P CA 1.588 64.648 63.100 -0.067 0.000 0.858 137 P CB -0.058 31.603 31.700 -0.065 0.000 0.789 138 L N -1.619 119.549 121.223 -0.092 0.000 2.012 138 L HA -0.192 4.148 4.340 0.000 0.000 0.210 138 L C 2.497 179.317 176.870 -0.083 0.000 1.073 138 L CA 1.484 56.262 54.840 -0.104 0.000 0.748 138 L CB -0.982 41.009 42.059 -0.113 0.000 0.891 138 L HN -0.023 nan 8.230 nan 0.000 0.431 139 L N -0.922 120.256 121.223 -0.074 0.000 2.083 139 L HA -0.242 4.098 4.340 0.000 0.000 0.209 139 L C 2.670 179.508 176.870 -0.053 0.000 1.083 139 L CA 1.262 56.065 54.840 -0.062 0.000 0.752 139 L CB -0.432 41.587 42.059 -0.066 0.000 0.899 139 L HN 0.340 nan 8.230 nan 0.000 0.433 140 Q N -0.161 119.605 119.800 -0.055 0.000 2.083 140 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 140 Q C 2.355 178.329 176.000 -0.045 0.000 0.969 140 Q CA 1.318 57.094 55.803 -0.046 0.000 0.838 140 Q CB -0.066 28.644 28.738 -0.046 0.000 0.900 140 Q HN 0.501 nan 8.270 nan 0.000 0.436 141 I N 0.854 121.388 120.570 -0.060 0.000 2.208 141 I HA -0.298 3.872 4.170 0.000 0.000 0.245 141 I C 1.971 178.064 176.117 -0.040 0.000 1.097 141 I CA 1.411 62.671 61.300 -0.067 0.000 1.363 141 I CB -0.202 37.733 38.000 -0.109 0.000 1.051 141 I HN 0.223 nan 8.210 nan 0.000 0.413 142 D N 0.499 120.880 120.400 -0.032 0.000 2.117 142 D HA -0.231 4.409 4.640 0.000 0.000 0.198 142 D C 2.239 178.553 176.300 0.024 0.000 0.982 142 D CA 1.189 55.194 54.000 0.009 0.000 0.828 142 D CB 0.044 40.843 40.800 -0.001 0.000 0.967 142 D HN 0.022 nan 8.370 nan 0.000 0.464 143 R N 0.549 121.048 120.500 -0.002 0.000 2.073 143 R HA -0.117 4.223 4.340 0.000 0.000 0.234 143 R C 1.512 177.818 176.300 0.011 0.000 1.134 143 R CA 1.933 58.033 56.100 0.000 0.000 0.952 143 R CB -0.521 29.770 30.300 -0.015 0.000 0.850 143 R HN 0.123 nan 8.270 nan 0.000 0.433 144 D N -0.336 120.064 120.400 0.000 0.000 2.178 144 D HA -0.138 4.502 4.640 0.000 0.000 0.201 144 D C 1.809 178.121 176.300 0.019 0.000 0.980 144 D CA 1.720 55.720 54.000 0.001 0.000 0.842 144 D CB -0.286 40.505 40.800 -0.016 0.000 0.948 144 D HN 0.438 nan 8.370 nan 0.000 0.472 145 S N -0.384 115.339 115.700 0.037 0.000 2.474 145 S HA 0.068 4.538 4.470 0.000 0.000 0.235 145 S C 1.753 176.466 174.600 0.188 0.000 0.997 145 S CA 0.967 59.215 58.200 0.079 0.000 0.949 145 S CB -0.264 62.986 63.200 0.083 0.000 0.766 145 S HN 0.333 nan 8.310 nan 0.000 0.517 146 G N 1.733 110.609 108.800 0.128 0.000 2.198 146 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 146 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 146 G C -0.167 174.782 174.900 0.082 0.000 1.042 146 G CA 0.048 45.206 45.100 0.096 0.000 0.791 146 G HN 0.687 nan 8.290 nan 0.000 0.502 147 N N 0.880 119.628 118.700 0.079 0.000 2.411 147 N HA 0.156 4.896 4.740 0.000 0.000 0.265 147 N C 0.058 175.470 175.510 -0.165 0.000 1.266 147 N CA -1.034 51.938 53.050 -0.131 0.000 0.889 147 N CB 1.082 39.561 38.487 -0.014 0.000 1.069 147 N HN 0.207 nan 8.380 nan 0.000 0.476 148 P HA -0.093 nan 4.420 nan 0.000 0.226 148 P C -0.524 176.708 177.300 -0.114 0.000 1.153 148 P CA 1.132 64.141 63.100 -0.151 0.000 0.777 148 P CB 0.430 32.032 31.700 -0.163 0.000 0.794 149 Q N 0.504 120.224 119.800 -0.135 0.000 2.700 149 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 149 Q C -2.556 173.414 176.000 -0.050 0.000 1.033 149 Q CA -2.233 53.525 55.803 -0.075 0.000 0.804 149 Q CB 1.147 29.844 28.738 -0.068 0.000 1.164 149 Q HN 0.149 nan 8.270 nan 0.000 0.500 150 P HA -0.129 nan 4.420 nan 0.000 0.262 150 P C 0.606 177.900 177.300 -0.009 0.000 1.182 150 P CA 0.022 63.109 63.100 -0.022 0.000 0.761 150 P CB 0.629 32.315 31.700 -0.023 0.000 0.795 151 L N 6.183 127.405 121.223 -0.002 0.000 2.043 151 L HA -0.187 4.153 4.340 0.000 0.000 0.212 151 L C 2.102 178.965 176.870 -0.012 0.000 1.075 151 L CA 1.841 56.682 54.840 0.003 0.000 0.752 151 L CB -1.074 40.983 42.059 -0.004 0.000 0.891 151 L HN 0.223 nan 8.230 nan 0.000 0.432 152 V N -0.028 119.870 119.914 -0.025 0.000 2.469 152 V HA -0.325 3.795 4.120 0.000 0.000 0.251 152 V C 1.763 177.841 176.094 -0.027 0.000 1.064 152 V CA 2.562 64.840 62.300 -0.037 0.000 1.066 152 V CB -0.629 31.165 31.823 -0.048 0.000 0.667 152 V HN 0.749 nan 8.190 nan 0.000 0.461 153 N N -0.309 118.383 118.700 -0.013 0.000 2.230 153 N HA 0.363 5.103 4.740 0.000 0.000 0.202 153 N C 0.391 175.914 175.510 0.021 0.000 1.119 153 N CA 0.291 53.341 53.050 0.000 0.000 0.851 153 N CB 0.275 38.761 38.487 -0.001 0.000 0.990 153 N HN 0.516 nan 8.380 nan 0.000 0.497 154 A N 0.989 123.823 122.820 0.023 0.000 2.520 154 A HA 0.096 4.416 4.320 0.000 0.000 0.235 154 A C 0.148 177.767 177.584 0.057 0.000 1.065 154 A CA 0.577 52.641 52.037 0.044 0.000 0.764 154 A CB 0.355 19.384 19.000 0.050 0.000 1.002 154 A HN 0.256 nan 8.150 nan 0.000 0.502 155 Q N 0.129 119.976 119.800 0.079 0.000 2.423 155 Q HA 0.390 4.730 4.340 0.000 0.000 0.278 155 Q C -1.066 175.013 176.000 0.132 0.000 1.097 155 Q CA -0.861 55.005 55.803 0.105 0.000 0.809 155 Q CB 2.087 30.890 28.738 0.108 0.000 1.391 155 Q HN 0.819 nan 8.270 nan 0.000 0.428 156 C N 1.378 120.785 119.300 0.178 0.000 2.679 156 C HA 0.099 4.559 4.460 0.000 0.000 0.417 156 C C 1.788 176.893 174.990 0.193 0.000 1.302 156 C CA 0.340 59.486 59.018 0.214 0.000 1.973 156 C CB -0.193 27.737 27.740 0.317 0.000 2.715 156 C HN 0.965 nan 8.230 nan 0.000 0.628 157 T N -2.024 112.634 114.554 0.174 0.000 2.985 157 T HA 0.059 4.409 4.350 0.000 0.000 0.254 157 T C 0.304 175.086 174.700 0.137 0.000 1.021 157 T CA -0.075 62.108 62.100 0.138 0.000 0.957 157 T CB -0.125 68.809 68.868 0.109 0.000 1.047 157 T HN 0.861 nan 8.240 nan 0.000 0.511 158 D N 1.656 122.157 120.400 0.168 0.000 2.358 158 D HA 0.075 4.715 4.640 0.000 0.000 0.244 158 D C -0.091 176.299 176.300 0.149 0.000 1.163 158 D CA -0.401 53.688 54.000 0.148 0.000 0.945 158 D CB 0.970 41.871 40.800 0.168 0.000 1.152 158 D HN -0.172 nan 8.370 nan 0.000 0.451 159 D N -0.504 119.964 120.400 0.114 0.000 2.219 159 D HA -0.151 4.489 4.640 0.000 0.000 0.205 159 D C 1.376 177.757 176.300 0.136 0.000 0.970 159 D CA 0.895 54.961 54.000 0.110 0.000 0.851 159 D CB -0.295 40.553 40.800 0.080 0.000 0.943 159 D HN 0.462 nan 8.370 nan 0.000 0.488 160 Y N -0.255 119.997 120.300 -0.080 0.000 2.176 160 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 160 Y C 1.163 176.948 175.900 -0.192 0.000 1.122 160 Y CA 1.264 59.216 58.100 -0.245 0.000 1.128 160 Y CB -0.182 37.946 38.460 -0.553 0.000 1.005 160 Y HN -0.075 nan 8.280 nan 0.000 0.509 161 Y N 0.459 120.853 120.300 0.156 0.000 2.524 161 Y HA 0.278 4.828 4.550 0.000 0.000 0.266 161 Y C 0.798 176.917 175.900 0.364 0.000 1.180 161 Y CA -0.729 57.497 58.100 0.209 0.000 1.244 161 Y CB -0.553 38.008 38.460 0.169 0.000 1.125 161 Y HN -0.150 nan 8.280 nan 0.000 0.524 162 R N 0.707 121.429 120.500 0.370 0.000 2.500 162 R HA 0.089 4.429 4.340 0.000 0.000 0.281 162 R C 1.371 177.818 176.300 0.246 0.000 0.953 162 R CA 1.663 57.925 56.100 0.269 0.000 1.108 162 R CB -0.267 30.144 30.300 0.185 0.000 0.901 162 R HN 0.669 nan 8.270 nan 0.000 0.410 163 G N 2.161 111.074 108.800 0.189 0.000 2.225 163 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 163 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 163 G C -0.068 174.885 174.900 0.088 0.000 0.988 163 G CA 0.417 45.586 45.100 0.114 0.000 0.625 163 G HN 0.855 nan 8.290 nan 0.000 0.527 164 H N 1.923 120.993 119.070 -0.000 0.000 3.034 164 H HA 0.518 5.074 4.556 0.000 0.000 0.324 164 H C 0.787 176.167 175.328 0.088 0.000 1.015 164 H CA 0.738 56.747 56.048 -0.065 0.000 1.429 164 H CB 0.646 30.517 29.762 0.182 0.000 1.429 164 H HN 0.661 nan 8.280 nan 0.000 0.585 165 S N 2.634 118.342 115.700 0.012 0.000 2.671 165 S HA 0.646 5.116 4.470 0.000 0.000 0.299 165 S C 1.128 175.658 174.600 -0.117 0.000 1.116 165 S CA -0.460 57.759 58.200 0.032 0.000 0.912 165 S CB 1.615 64.907 63.200 0.154 0.000 1.130 165 S HN 0.701 nan 8.310 nan 0.000 0.501 166 A N 0.589 123.353 122.820 -0.092 0.000 1.940 166 A HA -0.017 4.303 4.320 0.000 0.000 0.219 166 A C 2.011 179.527 177.584 -0.113 0.000 1.176 166 A CA 1.737 53.706 52.037 -0.114 0.000 0.631 166 A CB -1.101 17.845 19.000 -0.089 0.000 0.814 166 A HN 1.009 nan 8.150 nan 0.000 0.446 167 L N -0.544 120.610 121.223 -0.115 0.000 2.042 167 L HA -0.180 4.160 4.340 0.000 0.000 0.210 167 L C 2.211 178.975 176.870 -0.177 0.000 1.076 167 L CA 2.561 57.306 54.840 -0.158 0.000 0.749 167 L CB -0.939 40.997 42.059 -0.206 0.000 0.893 167 L HN 0.562 nan 8.230 nan 0.000 0.432 168 H N -0.836 118.155 119.070 -0.131 0.000 2.352 168 H HA -0.123 4.433 4.556 0.000 0.000 0.299 168 H C 2.231 177.515 175.328 -0.074 0.000 1.097 168 H CA 2.293 58.282 56.048 -0.099 0.000 1.311 168 H CB -0.214 29.535 29.762 -0.021 0.000 1.377 168 H HN 0.350 nan 8.280 nan 0.000 0.504 169 I N 0.232 120.782 120.570 -0.032 0.000 2.179 169 I HA -0.281 3.889 4.170 0.000 0.000 0.242 169 I C 2.690 178.801 176.117 -0.010 0.000 1.088 169 I CA 0.964 62.259 61.300 -0.008 0.000 1.357 169 I CB -0.409 37.540 38.000 -0.085 0.000 1.051 169 I HN 0.326 nan 8.210 nan 0.000 0.409 170 A N 1.118 123.908 122.820 -0.051 0.000 1.908 170 A HA -0.184 4.136 4.320 0.000 0.000 0.218 170 A C 2.295 179.849 177.584 -0.050 0.000 1.181 170 A CA 1.633 53.635 52.037 -0.058 0.000 0.627 170 A CB -0.840 18.112 19.000 -0.081 0.000 0.818 170 A HN 0.404 nan 8.150 nan 0.000 0.445 171 I N -0.903 119.632 120.570 -0.057 0.000 2.252 171 I HA -0.227 3.943 4.170 0.000 0.000 0.245 171 I C 2.538 178.640 176.117 -0.026 0.000 1.102 171 I CA 1.663 62.926 61.300 -0.061 0.000 1.385 171 I CB -0.323 37.615 38.000 -0.103 0.000 1.064 171 I HN 0.489 nan 8.210 nan 0.000 0.414 172 E N 1.247 121.455 120.200 0.014 0.000 2.110 172 E HA -0.220 4.130 4.350 0.000 0.000 0.193 172 E C 1.785 178.420 176.600 0.058 0.000 0.988 172 E CA 0.975 57.420 56.400 0.075 0.000 0.804 172 E CB 0.207 30.007 29.700 0.166 0.000 0.745 172 E HN 0.241 nan 8.360 nan 0.000 0.458 173 K N 0.419 120.837 120.400 0.029 0.000 2.504 173 K HA -0.050 4.270 4.320 0.000 0.000 0.195 173 K C 0.295 176.897 176.600 0.003 0.000 1.036 173 K CA 0.426 56.721 56.287 0.014 0.000 0.984 173 K CB -0.081 32.416 32.500 -0.005 0.000 0.788 173 K HN 0.203 nan 8.250 nan 0.000 0.488 174 R N 0.040 120.538 120.500 -0.002 0.000 3.651 174 R HA -0.120 4.220 4.340 0.000 0.000 0.292 174 R C -0.170 176.114 176.300 -0.026 0.000 1.161 174 R CA 0.673 56.767 56.100 -0.009 0.000 0.787 174 R CB -2.698 27.608 30.300 0.008 0.000 1.249 174 R HN 0.008 nan 8.270 nan 0.000 0.476 175 S N 0.799 116.474 115.700 -0.042 0.000 2.543 175 S HA 0.274 4.744 4.470 0.000 0.000 0.299 175 S C 1.090 175.636 174.600 -0.091 0.000 1.125 175 S CA -0.722 57.442 58.200 -0.059 0.000 1.098 175 S CB 0.930 64.095 63.200 -0.058 0.000 1.063 175 S HN 0.356 nan 8.310 nan 0.000 0.493 176 L N 6.370 127.533 121.223 -0.100 0.000 2.079 176 L HA -0.152 4.188 4.340 0.000 0.000 0.210 176 L C 2.501 179.244 176.870 -0.211 0.000 1.081 176 L CA 2.218 56.962 54.840 -0.159 0.000 0.752 176 L CB -0.789 41.184 42.059 -0.144 0.000 0.896 176 L HN 0.869 nan 8.230 nan 0.000 0.433 177 Q N -1.957 117.749 119.800 -0.155 0.000 2.096 177 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 177 Q C 2.321 178.229 176.000 -0.154 0.000 0.982 177 Q CA 2.048 57.758 55.803 -0.156 0.000 0.850 177 Q CB -1.228 27.446 28.738 -0.107 0.000 0.901 177 Q HN 0.530 nan 8.270 nan 0.000 0.422 178 C N 0.586 119.811 119.300 -0.126 0.000 2.446 178 C HA -0.045 4.415 4.460 0.000 0.000 0.277 178 C C 2.771 177.683 174.990 -0.129 0.000 1.275 178 C CA 0.441 59.391 59.018 -0.113 0.000 1.727 178 C CB -0.717 26.969 27.740 -0.090 0.000 2.010 178 C HN 0.452 nan 8.230 nan 0.000 0.486 179 V N 1.187 121.012 119.914 -0.148 0.000 2.287 179 V HA -0.273 3.847 4.120 0.000 0.000 0.248 179 V C 2.426 178.420 176.094 -0.167 0.000 1.053 179 V CA 1.992 64.208 62.300 -0.140 0.000 1.027 179 V CB -0.613 31.129 31.823 -0.134 0.000 0.646 179 V HN 0.582 nan 8.190 nan 0.000 0.447 180 K N -0.423 119.766 120.400 -0.352 0.000 2.057 180 K HA -0.143 4.177 4.320 0.000 0.000 0.207 180 K C 2.195 178.702 176.600 -0.155 0.000 1.049 180 K CA 1.392 57.440 56.287 -0.399 0.000 0.931 180 K CB -0.337 31.839 32.500 -0.541 0.000 0.714 180 K HN 0.322 nan 8.250 nan 0.000 0.440 181 L N 1.088 122.221 121.223 -0.149 0.000 2.012 181 L HA -0.219 4.121 4.340 0.000 0.000 0.210 181 L C 2.249 179.051 176.870 -0.113 0.000 1.073 181 L CA 1.403 56.172 54.840 -0.119 0.000 0.748 181 L CB -0.228 41.768 42.059 -0.105 0.000 0.891 181 L HN 0.256 nan 8.230 nan 0.000 0.431 182 L N -1.447 119.715 121.223 -0.101 0.000 2.056 182 L HA -0.213 4.127 4.340 0.000 0.000 0.207 182 L C 2.452 179.269 176.870 -0.087 0.000 1.078 182 L CA 0.817 55.603 54.840 -0.091 0.000 0.749 182 L CB -0.531 41.477 42.059 -0.086 0.000 0.901 182 L HN 0.069 nan 8.230 nan 0.000 0.433 183 V N -0.172 119.712 119.914 -0.050 0.000 2.358 183 V HA -0.257 3.863 4.120 0.000 0.000 0.246 183 V C 2.334 178.317 176.094 -0.185 0.000 1.047 183 V CA 1.708 63.995 62.300 -0.021 0.000 1.035 183 V CB -0.468 31.463 31.823 0.181 0.000 0.658 183 V HN 0.446 nan 8.190 nan 0.000 0.452 184 E N 0.239 120.244 120.200 -0.326 0.000 2.160 184 E HA -0.176 4.174 4.350 0.000 0.000 0.195 184 E C 1.478 177.858 176.600 -0.367 0.000 0.991 184 E CA 1.078 57.069 56.400 -0.681 0.000 0.810 184 E CB -0.154 29.300 29.700 -0.409 0.000 0.742 184 E HN 0.585 nan 8.360 nan 0.000 0.466 185 N N -0.508 118.069 118.700 -0.205 0.000 2.313 185 N HA 0.032 4.772 4.740 0.000 0.000 0.207 185 N C 0.449 175.901 175.510 -0.095 0.000 1.141 185 N CA 0.714 53.687 53.050 -0.128 0.000 0.830 185 N CB 1.442 39.869 38.487 -0.099 0.000 1.008 185 N HN 0.244 nan 8.380 nan 0.000 0.481 186 G N 0.263 109.002 108.800 -0.101 0.000 2.144 186 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 186 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 186 G C 0.210 175.077 174.900 -0.054 0.000 0.988 186 G CA -0.014 45.049 45.100 -0.061 0.000 0.659 186 G HN 0.508 nan 8.290 nan 0.000 0.522 187 A N -0.062 122.719 122.820 -0.066 0.000 2.407 187 A HA 0.582 4.902 4.320 0.000 0.000 0.248 187 A C 0.485 178.023 177.584 -0.077 0.000 1.082 187 A CA 0.545 52.542 52.037 -0.066 0.000 0.785 187 A CB 0.237 19.191 19.000 -0.078 0.000 1.020 187 A HN 0.924 nan 8.150 nan 0.000 0.489 188 N N 1.815 120.470 118.700 -0.074 0.000 2.485 188 N HA 0.289 5.029 4.740 0.000 0.000 0.243 188 N C 0.640 176.075 175.510 -0.124 0.000 0.987 188 N CA -0.394 52.617 53.050 -0.065 0.000 0.940 188 N CB 1.119 39.598 38.487 -0.014 0.000 1.122 188 N HN 0.497 nan 8.380 nan 0.000 0.509 189 V N 1.301 121.081 119.914 -0.223 0.000 3.380 189 V HA 0.003 4.123 4.120 0.000 0.000 0.268 189 V C 0.586 176.480 176.094 -0.334 0.000 1.168 189 V CA 1.083 63.194 62.300 -0.316 0.000 1.156 189 V CB -1.052 30.538 31.823 -0.387 0.000 0.785 189 V HN 0.721 nan 8.190 nan 0.000 0.487 190 H N 0.619 119.668 119.070 -0.035 0.000 2.542 190 H HA 0.711 5.267 4.556 0.000 0.000 0.283 190 H C 1.215 176.557 175.328 0.024 0.000 1.059 190 H CA 0.119 56.163 56.048 -0.008 0.000 1.162 190 H CB 0.453 30.212 29.762 -0.005 0.000 1.539 190 H HN 0.576 nan 8.280 nan 0.000 0.543 191 A N 1.593 124.477 122.820 0.108 0.000 2.477 191 A HA 0.239 4.559 4.320 0.000 0.000 0.246 191 A C 0.211 177.944 177.584 0.248 0.000 1.078 191 A CA -0.116 52.012 52.037 0.153 0.000 0.770 191 A CB 0.178 19.265 19.000 0.146 0.000 1.011 191 A HN 0.464 nan 8.150 nan 0.000 0.494 192 R N 1.563 122.174 120.500 0.185 0.000 2.338 192 R HA 0.496 4.836 4.340 0.000 0.000 0.317 192 R C -0.223 176.075 176.300 -0.002 0.000 0.968 192 R CA -0.209 55.967 56.100 0.126 0.000 0.849 192 R CB 1.808 32.147 30.300 0.065 0.000 1.128 192 R HN 0.762 nan 8.270 nan 0.000 0.448 193 A N 2.500 125.175 122.820 -0.241 0.000 2.527 193 A HA 0.201 4.521 4.320 0.000 0.000 0.313 193 A C 0.814 178.177 177.584 -0.367 0.000 1.410 193 A CA -0.668 50.995 52.037 -0.622 0.000 1.060 193 A CB -0.505 17.633 19.000 -1.437 0.000 1.137 193 A HN 1.066 nan 8.150 nan 0.000 0.542 194 C N 0.830 120.107 119.300 -0.038 0.000 3.385 194 C HA 0.547 5.007 4.460 0.000 0.000 0.288 194 C C 1.178 176.266 174.990 0.163 0.000 1.429 194 C CA -0.235 58.819 59.018 0.061 0.000 1.778 194 C CB -1.025 26.739 27.740 0.041 0.000 2.503 194 C HN 0.843 nan 8.230 nan 0.000 0.646 195 G N 0.775 109.756 108.800 0.302 0.000 2.716 195 G HA2 0.302 4.262 3.960 0.000 0.000 0.251 195 G HA3 0.302 4.262 3.960 0.000 0.000 0.251 195 G C 0.801 175.770 174.900 0.114 0.000 1.224 195 G CA -0.487 44.750 45.100 0.229 0.000 0.891 195 G HN 0.542 nan 8.290 nan 0.000 0.561 196 R N -0.550 119.961 120.500 0.020 0.000 2.127 196 R HA -0.124 4.216 4.340 0.000 0.000 0.238 196 R C 2.140 178.334 176.300 -0.176 0.000 1.134 196 R CA 1.229 57.319 56.100 -0.016 0.000 0.975 196 R CB -0.332 30.023 30.300 0.091 0.000 0.865 196 R HN 0.546 nan 8.270 nan 0.000 0.447 197 F N 0.217 119.696 119.950 -0.786 0.000 2.250 197 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 197 F C 1.060 176.491 175.800 -0.616 0.000 1.077 197 F CA 1.334 58.680 58.000 -1.089 0.000 1.348 197 F CB 0.016 37.906 39.000 -1.851 0.000 1.040 197 F HN -0.109 nan 8.300 nan 0.000 0.509 198 F N -0.455 119.360 119.950 -0.225 0.000 2.678 198 F HA 0.242 4.769 4.527 0.000 0.000 0.305 198 F C 0.607 176.302 175.800 -0.174 0.000 1.090 198 F CA -0.405 57.424 58.000 -0.284 0.000 1.272 198 F CB -0.056 38.797 39.000 -0.245 0.000 1.060 198 F HN -0.207 nan 8.300 nan 0.000 0.576 199 Q N 0.868 120.690 119.800 0.036 0.000 2.235 199 Q HA 0.345 4.685 4.340 0.000 0.000 0.256 199 Q C -0.584 175.395 176.000 -0.036 0.000 0.951 199 Q CA -1.060 54.773 55.803 0.050 0.000 0.890 199 Q CB 1.553 30.303 28.738 0.020 0.000 1.279 199 Q HN 0.025 nan 8.270 nan 0.000 0.444 200 K N 0.925 121.234 120.400 -0.151 0.000 2.416 200 K HA 0.532 4.852 4.320 0.000 0.000 0.283 200 K C 0.043 176.576 176.600 -0.110 0.000 1.037 200 K CA 0.158 56.329 56.287 -0.194 0.000 0.995 200 K CB 0.575 32.870 32.500 -0.342 0.000 0.938 200 K HN 0.760 nan 8.250 nan 0.000 0.475 204 T N -1.117 113.455 114.554 0.028 0.000 2.913 204 T HA 0.541 4.891 4.350 0.000 0.000 0.297 204 T C 0.332 175.040 174.700 0.013 0.000 1.029 204 T CA 0.585 62.704 62.100 0.032 0.000 1.104 204 T CB 0.438 69.344 68.868 0.062 0.000 0.964 204 T HN 1.975 nan 8.240 nan 0.000 0.532 205 C N 1.709 120.992 119.300 -0.029 0.000 3.306 205 C HA 0.695 5.155 4.460 0.000 0.000 0.335 205 C C -0.896 174.003 174.990 -0.152 0.000 1.382 205 C CA -1.487 57.437 59.018 -0.157 0.000 1.254 205 C CB 0.223 27.887 27.740 -0.127 0.000 1.555 205 C HN 0.986 nan 8.230 nan 0.000 0.463 206 F N 2.356 121.922 119.950 -0.641 0.000 2.319 206 F HA 0.534 5.061 4.527 -0.000 0.000 0.356 206 F C -0.599 175.114 175.800 -0.145 0.000 1.100 206 F CA -0.488 57.261 58.000 -0.419 0.000 1.220 206 F CB 0.014 38.519 39.000 -0.825 0.000 1.506 206 F HN 0.807 nan 8.300 nan 0.000 0.512 207 Y N 6.394 126.496 120.300 -0.329 0.000 2.320 207 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 207 Y C -0.589 175.147 175.900 -0.274 0.000 1.055 207 Y CA -1.112 56.779 58.100 -0.348 0.000 1.143 207 Y CB 0.754 39.089 38.460 -0.209 0.000 1.193 207 Y HN 0.522 nan 8.280 nan 0.000 0.477 208 F N 2.109 121.465 119.950 -0.991 0.000 2.944 208 F HA 0.452 4.979 4.527 0.000 0.000 0.332 208 F C 0.841 176.180 175.800 -0.768 0.000 1.215 208 F CA -0.360 57.204 58.000 -0.727 0.000 1.079 208 F CB 0.341 39.077 39.000 -0.441 0.000 1.272 208 F HN 0.663 nan 8.300 nan 0.000 0.509 209 G N 1.074 108.920 108.800 -1.590 0.000 2.176 209 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 209 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 209 G C 0.346 175.040 174.900 -0.342 0.000 1.024 209 G CA 0.681 45.360 45.100 -0.701 0.000 0.755 209 G HN 0.604 nan 8.290 nan 0.000 0.507 210 E N -2.870 116.947 120.200 -0.637 0.000 4.924 210 E HA -0.271 4.079 4.350 0.000 0.000 0.229 210 E C 0.978 177.726 176.600 0.248 0.000 0.912 210 E CA 1.664 57.881 56.400 -0.305 0.000 1.857 210 E CB -1.056 28.550 29.700 -0.155 0.000 1.787 210 E HN 0.657 nan 8.360 nan 0.000 0.427 211 L N 0.950 122.333 121.223 0.266 0.000 2.357 211 L HA 0.195 4.535 4.340 0.000 0.000 0.273 211 L C -1.532 175.474 176.870 0.226 0.000 1.080 211 L CA -1.825 53.173 54.840 0.264 0.000 0.803 211 L CB 0.404 42.555 42.059 0.154 0.000 1.174 211 L HN -0.172 nan 8.230 nan 0.000 0.443 212 P HA -0.227 nan 4.420 nan 0.000 0.216 212 P C 1.540 178.789 177.300 -0.086 0.000 1.157 212 P CA 1.020 64.018 63.100 -0.170 0.000 0.880 212 P CB 0.197 31.728 31.700 -0.281 0.000 0.791 213 L N -0.758 120.439 121.223 -0.044 0.000 2.046 213 L HA -0.134 4.206 4.340 0.000 0.000 0.208 213 L C 2.134 178.999 176.870 -0.009 0.000 1.077 213 L CA 2.048 56.863 54.840 -0.041 0.000 0.747 213 L CB -1.344 40.703 42.059 -0.020 0.000 0.896 213 L HN -0.136 nan 8.230 nan 0.000 0.432 214 S N -0.523 115.205 115.700 0.045 0.000 2.368 214 S HA -0.142 4.328 4.470 0.000 0.000 0.224 214 S C 1.798 176.438 174.600 0.066 0.000 1.029 214 S CA 1.354 59.599 58.200 0.074 0.000 0.988 214 S CB -0.559 62.703 63.200 0.103 0.000 0.838 214 S HN 0.452 nan 8.310 nan 0.000 0.462 215 L N 2.177 123.415 121.223 0.024 0.000 2.012 215 L HA -0.050 4.290 4.340 0.000 0.000 0.210 215 L C 2.354 179.133 176.870 -0.152 0.000 1.073 215 L CA 1.993 56.678 54.840 -0.258 0.000 0.748 215 L CB -1.118 40.556 42.059 -0.641 0.000 0.891 215 L HN 0.246 nan 8.230 nan 0.000 0.431 216 A N -0.596 122.163 122.820 -0.102 0.000 1.902 216 A HA -0.105 4.215 4.320 0.000 0.000 0.217 216 A C 2.440 180.013 177.584 -0.018 0.000 1.181 216 A CA 1.956 53.951 52.037 -0.069 0.000 0.623 216 A CB -1.176 17.773 19.000 -0.085 0.000 0.818 216 A HN 0.598 nan 8.150 nan 0.000 0.443 217 A N -1.125 121.697 122.820 0.004 0.000 1.873 217 A HA -0.146 4.174 4.320 0.000 0.000 0.215 217 A C 2.269 179.896 177.584 0.071 0.000 1.186 217 A CA 1.617 53.693 52.037 0.065 0.000 0.616 217 A CB -1.236 17.808 19.000 0.073 0.000 0.823 217 A HN 0.595 nan 8.150 nan 0.000 0.442 218 C N -0.230 119.096 119.300 0.044 0.000 2.432 218 C HA -0.025 4.435 4.460 0.000 0.000 0.280 218 C C 2.665 177.672 174.990 0.030 0.000 1.353 218 C CA 1.492 60.536 59.018 0.044 0.000 1.766 218 C CB -1.296 26.465 27.740 0.035 0.000 1.924 218 C HN 0.769 nan 8.230 nan 0.000 0.509 219 T N -2.905 111.656 114.554 0.011 0.000 3.163 219 T HA 0.104 4.454 4.350 0.000 0.000 0.252 219 T C 0.452 175.181 174.700 0.049 0.000 1.056 219 T CA 0.129 62.244 62.100 0.025 0.000 0.947 219 T CB -0.143 68.729 68.868 0.007 0.000 1.016 219 T HN 0.417 nan 8.240 nan 0.000 0.554 220 K N 0.915 121.356 120.400 0.068 0.000 3.125 220 K HA -0.166 4.154 4.320 0.000 0.000 0.268 220 K C -0.670 175.998 176.600 0.113 0.000 1.078 220 K CA 0.619 56.964 56.287 0.098 0.000 0.775 220 K CB -2.737 29.811 32.500 0.079 0.000 1.253 220 K HN 0.686 nan 8.250 nan 0.000 0.486 221 Q N -0.158 119.701 119.800 0.099 0.000 2.636 221 Q HA 0.153 4.493 4.340 0.000 0.000 0.233 221 Q C 0.785 176.844 176.000 0.098 0.000 1.143 221 Q CA -0.439 55.413 55.803 0.082 0.000 0.969 221 Q CB 0.487 29.237 28.738 0.019 0.000 1.185 221 Q HN 0.407 nan 8.270 nan 0.000 0.546 222 W N 3.581 124.888 121.300 0.011 0.000 2.363 222 W HA -0.198 4.462 4.660 -0.000 0.000 0.296 222 W C 0.942 177.474 176.519 0.021 0.000 1.212 222 W CA 2.268 59.622 57.345 0.014 0.000 1.260 222 W CB 0.333 29.801 29.460 0.014 0.000 1.131 222 W HN 0.679 nan 8.180 nan 0.000 0.530 223 D N 0.262 120.669 120.400 0.013 0.000 2.123 223 D HA -0.203 4.437 4.640 0.000 0.000 0.196 223 D C 2.020 178.248 176.300 -0.120 0.000 0.992 223 D CA 1.711 55.680 54.000 -0.052 0.000 0.833 223 D CB -1.066 39.745 40.800 0.018 0.000 0.954 223 D HN 0.138 nan 8.370 nan 0.000 0.455 224 V N 0.580 120.431 119.914 -0.105 0.000 2.379 224 V HA -0.162 3.958 4.120 0.000 0.000 0.245 224 V C 2.926 178.931 176.094 -0.148 0.000 1.044 224 V CA 0.993 63.245 62.300 -0.081 0.000 1.036 224 V CB -0.291 31.492 31.823 -0.066 0.000 0.664 224 V HN 0.102 nan 8.190 nan 0.000 0.453 225 V N 0.145 119.886 119.914 -0.288 0.000 2.282 225 V HA -0.292 3.828 4.120 0.000 0.000 0.249 225 V C 2.623 178.396 176.094 -0.534 0.000 1.057 225 V CA 2.554 64.596 62.300 -0.429 0.000 1.032 225 V CB -0.781 30.682 31.823 -0.600 0.000 0.645 225 V HN 0.563 nan 8.190 nan 0.000 0.447 226 S N -1.422 113.836 115.700 -0.737 0.000 2.359 226 S HA -0.270 4.200 4.470 0.000 0.000 0.224 226 S C 1.821 176.278 174.600 -0.239 0.000 1.035 226 S CA 2.189 60.069 58.200 -0.533 0.000 1.018 226 S CB -0.516 62.409 63.200 -0.459 0.000 0.876 226 S HN 0.706 nan 8.310 nan 0.000 0.448 227 Y N 2.087 122.240 120.300 -0.245 0.000 2.145 227 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 227 Y C 1.992 177.804 175.900 -0.147 0.000 1.145 227 Y CA 1.409 59.416 58.100 -0.155 0.000 1.148 227 Y CB -0.379 38.009 38.460 -0.121 0.000 0.981 227 Y HN 0.125 nan 8.280 nan 0.000 0.507 228 L N -0.265 120.843 121.223 -0.191 0.000 2.042 228 L HA -0.285 4.055 4.340 0.000 0.000 0.210 228 L C 2.394 179.092 176.870 -0.287 0.000 1.076 228 L CA 1.440 56.129 54.840 -0.251 0.000 0.749 228 L CB -0.637 41.332 42.059 -0.149 0.000 0.893 228 L HN 0.340 nan 8.230 nan 0.000 0.432 229 L N -0.972 120.099 121.223 -0.252 0.000 2.156 229 L HA -0.126 4.214 4.340 0.000 0.000 0.208 229 L C 2.079 178.830 176.870 -0.199 0.000 1.095 229 L CA 0.947 55.669 54.840 -0.197 0.000 0.770 229 L CB -0.195 41.758 42.059 -0.177 0.000 0.914 229 L HN 0.292 nan 8.230 nan 0.000 0.439 230 E N -0.601 119.446 120.200 -0.255 0.000 2.562 230 E HA 0.078 4.428 4.350 0.000 0.000 0.214 230 E C 0.065 176.495 176.600 -0.283 0.000 0.979 230 E CA -0.173 56.099 56.400 -0.212 0.000 1.002 230 E CB 0.133 29.745 29.700 -0.147 0.000 1.048 230 E HN 0.563 nan 8.360 nan 0.000 0.488 231 N N 2.643 121.061 118.700 -0.470 0.000 2.415 231 N HA 0.034 4.774 4.740 0.000 0.000 0.248 231 N C -1.784 173.486 175.510 -0.400 0.000 1.271 231 N CA -0.740 51.976 53.050 -0.557 0.000 0.913 231 N CB 1.502 39.370 38.487 -1.032 0.000 1.129 231 N HN -0.232 nan 8.380 nan 0.000 0.444 232 P HA 0.001 nan 4.420 nan 0.000 0.245 232 P C 0.496 177.510 177.300 -0.477 0.000 1.206 232 P CA 0.957 63.775 63.100 -0.471 0.000 0.781 232 P CB 0.057 31.470 31.700 -0.478 0.000 0.994 233 H N -0.449 118.559 119.070 -0.103 0.000 2.379 233 H HA 0.236 4.792 4.556 -0.000 0.000 0.308 233 H C 0.851 176.125 175.328 -0.089 0.000 1.047 233 H CA 0.593 56.595 56.048 -0.076 0.000 1.371 233 H CB 0.337 30.068 29.762 -0.051 0.000 1.449 233 H HN 0.185 nan 8.280 nan 0.000 0.564 234 Q N 1.243 121.035 119.800 -0.013 0.000 2.709 234 Q HA 0.264 4.604 4.340 0.000 0.000 0.232 234 Q C -3.011 172.893 176.000 -0.159 0.000 0.856 234 Q CA -1.879 53.876 55.803 -0.080 0.000 0.788 234 Q CB 2.314 31.002 28.738 -0.083 0.000 1.386 234 Q HN 0.030 nan 8.270 nan 0.000 0.453 235 P HA 0.102 nan 4.420 nan 0.000 0.271 235 P C -1.000 176.213 177.300 -0.145 0.000 1.216 235 P CA 0.118 63.118 63.100 -0.168 0.000 0.771 235 P CB 0.915 32.543 31.700 -0.120 0.000 0.864 236 A N 2.928 125.643 122.820 -0.175 0.000 2.388 236 A HA 0.395 4.715 4.320 0.000 0.000 0.257 236 A C 0.510 178.155 177.584 0.102 0.000 1.095 236 A CA -0.064 51.905 52.037 -0.113 0.000 0.791 236 A CB -0.022 18.889 19.000 -0.149 0.000 1.029 236 A HN 0.451 nan 8.150 nan 0.000 0.489 237 S N 1.658 117.587 115.700 0.381 0.000 2.499 237 S HA 0.358 4.828 4.470 0.000 0.000 0.279 237 S C 1.030 175.672 174.600 0.070 0.000 1.219 237 S CA -0.684 57.600 58.200 0.141 0.000 1.062 237 S CB 0.091 63.318 63.200 0.044 0.000 0.978 237 S HN 0.566 nan 8.310 nan 0.000 0.489 238 L N 4.297 125.534 121.223 0.024 0.000 2.265 238 L HA -0.099 4.241 4.340 0.000 0.000 0.215 238 L C 2.257 179.132 176.870 0.009 0.000 1.117 238 L CA 1.160 56.005 54.840 0.010 0.000 0.782 238 L CB -0.226 41.831 42.059 -0.003 0.000 0.914 238 L HN 0.746 nan 8.230 nan 0.000 0.441 239 Q N -0.247 119.552 119.800 -0.001 0.000 2.425 239 Q HA 0.202 4.542 4.340 0.000 0.000 0.204 239 Q C 0.875 176.862 176.000 -0.022 0.000 0.933 239 Q CA -0.053 55.746 55.803 -0.007 0.000 0.939 239 Q CB 0.237 28.965 28.738 -0.017 0.000 1.044 239 Q HN 0.452 nan 8.270 nan 0.000 0.513 240 A N 1.690 124.487 122.820 -0.039 0.000 2.483 240 A HA 0.263 4.583 4.320 0.000 0.000 0.238 240 A C 0.485 178.063 177.584 -0.009 0.000 1.070 240 A CA 0.300 52.292 52.037 -0.074 0.000 0.770 240 A CB 0.209 19.162 19.000 -0.078 0.000 1.008 240 A HN 0.241 nan 8.150 nan 0.000 0.497 241 T N -0.474 114.069 114.554 -0.019 0.000 2.916 241 T HA 0.602 4.952 4.350 0.000 0.000 0.292 241 T C -0.310 174.394 174.700 0.008 0.000 1.055 241 T CA -0.292 61.811 62.100 0.004 0.000 1.009 241 T CB 1.400 70.260 68.868 -0.013 0.000 1.118 241 T HN 0.762 nan 8.240 nan 0.000 0.497 242 D N 0.475 120.884 120.400 0.015 0.000 2.440 242 D HA 0.174 4.814 4.640 0.000 0.000 0.269 242 D C 1.728 178.033 176.300 0.008 0.000 1.249 242 D CA 0.027 54.037 54.000 0.016 0.000 1.055 242 D CB 0.050 40.862 40.800 0.019 0.000 1.104 242 D HN 0.604 nan 8.370 nan 0.000 0.561 243 S N -1.476 114.233 115.700 0.014 0.000 2.469 243 S HA -0.189 4.281 4.470 0.000 0.000 0.238 243 S C 1.125 175.725 174.600 0.001 0.000 0.998 243 S CA 0.724 58.930 58.200 0.011 0.000 0.957 243 S CB -0.376 62.836 63.200 0.019 0.000 0.764 243 S HN 0.460 nan 8.310 nan 0.000 0.514 244 Q N 0.387 120.185 119.800 -0.002 0.000 2.220 244 Q HA 0.334 4.674 4.340 0.000 0.000 0.205 244 Q C 1.265 177.229 176.000 -0.061 0.000 0.865 244 Q CA 0.508 56.295 55.803 -0.025 0.000 0.960 244 Q CB 0.204 28.927 28.738 -0.024 0.000 1.097 244 Q HN 0.749 nan 8.270 nan 0.000 0.493 245 G N 1.711 110.477 108.800 -0.057 0.000 2.148 245 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 245 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 245 G C -0.013 174.777 174.900 -0.184 0.000 0.981 245 G CA -0.128 44.917 45.100 -0.092 0.000 0.670 245 G HN 0.276 nan 8.290 nan 0.000 0.528 246 N N 1.678 120.288 118.700 -0.150 0.000 2.422 246 N HA 0.406 5.146 4.740 0.000 0.000 0.264 246 N C 0.940 176.486 175.510 0.060 0.000 1.063 246 N CA 0.748 53.694 53.050 -0.173 0.000 0.959 246 N CB 1.292 39.794 38.487 0.025 0.000 1.087 246 N HN 0.604 nan 8.380 nan 0.000 0.483 247 T N -2.077 112.641 114.554 0.272 0.000 2.770 247 T HA 0.088 4.438 4.350 0.000 0.000 0.281 247 T C 1.504 176.324 174.700 0.201 0.000 0.981 247 T CA -0.704 61.536 62.100 0.233 0.000 0.955 247 T CB 0.756 69.772 68.868 0.246 0.000 1.060 247 T HN 0.124 nan 8.240 nan 0.000 0.531 248 V N 0.872 120.850 119.914 0.107 0.000 2.469 248 V HA -0.098 4.022 4.120 0.000 0.000 0.251 248 V C 2.328 178.463 176.094 0.068 0.000 1.064 248 V CA 1.735 64.081 62.300 0.076 0.000 1.066 248 V CB -1.099 30.746 31.823 0.037 0.000 0.667 248 V HN 0.794 nan 8.190 nan 0.000 0.461 249 L N -0.703 120.521 121.223 0.001 0.000 2.046 249 L HA -0.177 4.163 4.340 0.000 0.000 0.208 249 L C 2.484 179.417 176.870 0.105 0.000 1.077 249 L CA 2.144 56.945 54.840 -0.065 0.000 0.747 249 L CB -0.994 40.912 42.059 -0.256 0.000 0.896 249 L HN 0.421 nan 8.230 nan 0.000 0.432 250 H N -0.165 118.989 119.070 0.140 0.000 2.353 250 H HA -0.114 4.442 4.556 0.000 0.000 0.300 250 H C 2.333 177.778 175.328 0.195 0.000 1.090 250 H CA 1.443 57.587 56.048 0.161 0.000 1.327 250 H CB -0.164 29.675 29.762 0.128 0.000 1.383 250 H HN 0.354 nan 8.280 nan 0.000 0.508 251 A N 0.753 123.764 122.820 0.317 0.000 1.902 251 A HA -0.139 4.181 4.320 0.000 0.000 0.217 251 A C 2.321 180.051 177.584 0.243 0.000 1.181 251 A CA 1.381 53.590 52.037 0.287 0.000 0.623 251 A CB -0.789 18.279 19.000 0.114 0.000 0.818 251 A HN 0.336 nan 8.150 nan 0.000 0.443 252 L N -0.416 120.935 121.223 0.213 0.000 2.083 252 L HA -0.095 4.245 4.340 0.000 0.000 0.209 252 L C 1.326 178.319 176.870 0.204 0.000 1.083 252 L CA 0.242 55.210 54.840 0.213 0.000 0.752 252 L CB -0.655 41.571 42.059 0.278 0.000 0.899 252 L HN 0.188 nan 8.230 nan 0.000 0.433 256 S N 1.879 117.628 115.700 0.081 0.000 2.600 256 S HA 0.663 5.133 4.470 0.000 0.000 0.265 256 S C -0.134 174.492 174.600 0.043 0.000 1.325 256 S CA 0.433 58.666 58.200 0.055 0.000 1.002 256 S CB 1.023 64.250 63.200 0.046 0.000 0.921 256 S HN 0.568 nan 8.310 nan 0.000 0.554 257 D N -0.814 119.605 120.400 0.031 0.000 2.837 257 D HA 0.288 4.928 4.640 0.000 0.000 0.294 257 D C -0.852 175.460 176.300 0.021 0.000 1.158 257 D CA -0.960 53.055 54.000 0.026 0.000 1.073 257 D CB -0.113 40.703 40.800 0.026 0.000 1.419 257 D HN 0.560 nan 8.370 nan 0.000 0.584 258 N N -1.196 117.515 118.700 0.018 0.000 2.273 258 N HA 0.189 4.929 4.740 0.000 0.000 0.231 258 N C -0.556 174.963 175.510 0.015 0.000 1.134 258 N CA -0.358 52.702 53.050 0.017 0.000 0.856 258 N CB 0.572 39.067 38.487 0.013 0.000 1.068 258 N HN 0.453 nan 8.380 nan 0.000 0.510 259 S N -0.389 115.320 115.700 0.015 0.000 2.537 259 S HA 0.499 4.969 4.470 0.000 0.000 0.275 259 S C 1.331 175.938 174.600 0.011 0.000 1.272 259 S CA -0.800 57.408 58.200 0.014 0.000 1.050 259 S CB 1.922 65.132 63.200 0.016 0.000 0.961 259 S HN 0.184 nan 8.310 nan 0.000 0.496 260 A N 2.469 125.295 122.820 0.011 0.000 1.972 260 A HA -0.116 4.204 4.320 0.000 0.000 0.219 260 A C 2.188 179.777 177.584 0.007 0.000 1.169 260 A CA 1.404 53.447 52.037 0.009 0.000 0.635 260 A CB -0.734 18.271 19.000 0.009 0.000 0.810 260 A HN 0.991 nan 8.150 nan 0.000 0.446 261 E N -0.324 119.882 120.200 0.010 0.000 2.418 261 E HA -0.124 4.226 4.350 0.000 0.000 0.197 261 E C 0.426 177.033 176.600 0.011 0.000 1.026 261 E CA 1.066 57.473 56.400 0.011 0.000 0.862 261 E CB -0.311 29.398 29.700 0.014 0.000 0.799 261 E HN 0.600 nan 8.360 nan 0.000 0.518 262 N N 0.123 118.829 118.700 0.010 0.000 2.317 262 N HA 0.060 4.800 4.740 0.000 0.000 0.199 262 N C 1.591 177.102 175.510 0.001 0.000 1.145 262 N CA -0.030 53.028 53.050 0.012 0.000 0.882 262 N CB 0.102 38.601 38.487 0.020 0.000 1.113 262 N HN 0.085 nan 8.380 nan 0.000 0.486 263 I N 2.010 122.575 120.570 -0.009 0.000 2.315 263 I HA -0.043 4.127 4.170 0.000 0.000 0.248 263 I C 2.019 178.099 176.117 -0.062 0.000 1.117 263 I CA 0.651 61.932 61.300 -0.032 0.000 1.404 263 I CB -0.361 37.621 38.000 -0.029 0.000 1.071 263 I HN 0.078 nan 8.210 nan 0.000 0.419 264 A N -0.013 122.781 122.820 -0.044 0.000 1.908 264 A HA -0.201 4.119 4.320 0.000 0.000 0.218 264 A C 2.173 179.726 177.584 -0.052 0.000 1.181 264 A CA 1.854 53.859 52.037 -0.052 0.000 0.627 264 A CB -1.023 17.961 19.000 -0.026 0.000 0.818 264 A HN 0.421 nan 8.150 nan 0.000 0.445 265 L N -0.597 120.612 121.223 -0.024 0.000 2.093 265 L HA -0.114 4.226 4.340 0.000 0.000 0.208 265 L C 2.564 179.435 176.870 0.001 0.000 1.085 265 L CA 1.352 56.190 54.840 -0.005 0.000 0.755 265 L CB -0.448 41.621 42.059 0.017 0.000 0.904 265 L HN 0.217 nan 8.230 nan 0.000 0.435 266 V N -0.841 119.068 119.914 -0.008 0.000 2.307 266 V HA -0.278 3.842 4.120 0.000 0.000 0.245 266 V C 2.594 178.676 176.094 -0.020 0.000 1.045 266 V CA 2.118 64.425 62.300 0.012 0.000 1.024 266 V CB -1.188 30.639 31.823 0.006 0.000 0.651 266 V HN 0.692 nan 8.190 nan 0.000 0.449 267 T N -2.467 111.987 114.554 -0.167 0.000 2.915 267 T HA -0.088 4.262 4.350 0.000 0.000 0.269 267 T C 1.388 175.989 174.700 -0.164 0.000 1.071 267 T CA 1.135 63.002 62.100 -0.387 0.000 1.132 267 T CB -0.240 68.068 68.868 -0.933 0.000 0.878 267 T HN 0.350 nan 8.240 nan 0.000 0.479 271 D N 0.563 121.127 120.400 0.274 0.000 2.144 271 D HA -0.075 4.565 4.640 0.000 0.000 0.199 271 D C 2.131 178.446 176.300 0.026 0.000 0.984 271 D CA 1.762 55.867 54.000 0.175 0.000 0.834 271 D CB -0.650 40.239 40.800 0.147 0.000 0.955 271 D HN 0.586 nan 8.370 nan 0.000 0.465 272 G N 0.682 109.434 108.800 -0.080 0.000 2.418 272 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 272 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 272 G C 1.776 176.763 174.900 0.146 0.000 1.158 272 G CA 0.351 45.307 45.100 -0.239 0.000 0.771 272 G HN 0.258 nan 8.290 nan 0.000 0.545 273 L N -0.130 121.209 121.223 0.194 0.000 2.093 273 L HA 0.059 4.399 4.340 0.000 0.000 0.208 273 L C 2.876 179.770 176.870 0.040 0.000 1.085 273 L CA 0.380 55.313 54.840 0.155 0.000 0.755 273 L CB -0.359 41.721 42.059 0.035 0.000 0.904 273 L HN 0.167 nan 8.230 nan 0.000 0.435 274 L N -0.834 120.379 121.223 -0.016 0.000 2.046 274 L HA -0.215 4.125 4.340 0.000 0.000 0.208 274 L C 2.855 179.736 176.870 0.019 0.000 1.077 274 L CA 1.025 55.856 54.840 -0.014 0.000 0.747 274 L CB -0.567 41.499 42.059 0.010 0.000 0.896 274 L HN 0.352 nan 8.230 nan 0.000 0.432 275 Q N -0.160 119.661 119.800 0.035 0.000 2.084 275 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 275 Q C 2.425 178.463 176.000 0.064 0.000 0.978 275 Q CA 1.779 57.604 55.803 0.036 0.000 0.844 275 Q CB -0.407 28.342 28.738 0.018 0.000 0.898 275 Q HN 0.536 nan 8.270 nan 0.000 0.426 276 A N 0.701 123.590 122.820 0.116 0.000 1.902 276 A HA -0.092 4.228 4.320 0.000 0.000 0.217 276 A C 2.358 179.972 177.584 0.051 0.000 1.181 276 A CA 1.795 53.901 52.037 0.115 0.000 0.623 276 A CB -1.075 18.024 19.000 0.165 0.000 0.818 276 A HN 0.454 nan 8.150 nan 0.000 0.443 277 G N -0.494 108.326 108.800 0.034 0.000 2.442 277 G HA2 -0.015 3.945 3.960 0.000 0.000 0.219 277 G HA3 -0.015 3.945 3.960 0.000 0.000 0.219 277 G C 1.693 176.598 174.900 0.008 0.000 1.141 277 G CA 1.391 46.497 45.100 0.010 0.000 0.763 277 G HN 0.828 nan 8.290 nan 0.000 0.554 278 A N 0.387 123.214 122.820 0.011 0.000 2.019 278 A HA 0.045 4.365 4.320 0.000 0.000 0.219 278 A C 2.453 180.041 177.584 0.006 0.000 1.164 278 A CA 1.436 53.476 52.037 0.005 0.000 0.644 278 A CB -0.254 18.747 19.000 0.003 0.000 0.805 278 A HN 0.377 nan 8.150 nan 0.000 0.449 279 R N -1.064 119.444 120.500 0.014 0.000 2.080 279 R HA 0.194 4.534 4.340 0.000 0.000 0.222 279 R C 1.692 177.994 176.300 0.004 0.000 1.107 279 R CA 1.153 57.261 56.100 0.012 0.000 0.980 279 R CB -0.215 30.099 30.300 0.024 0.000 0.879 279 R HN 0.477 nan 8.270 nan 0.000 0.439 280 L N -0.459 120.767 121.223 0.004 0.000 2.470 280 L HA 0.138 4.478 4.340 0.000 0.000 0.219 280 L C 0.748 177.614 176.870 -0.006 0.000 1.071 280 L CA 0.032 54.870 54.840 -0.004 0.000 0.850 280 L CB 0.711 42.766 42.059 -0.007 0.000 1.040 280 L HN 0.260 nan 8.230 nan 0.000 0.475 281 C N -3.061 116.237 119.300 -0.003 0.000 3.471 281 C HA 0.386 4.846 4.460 0.000 0.000 0.191 281 C C -1.231 173.756 174.990 -0.004 0.000 1.480 281 C CA -1.520 57.495 59.018 -0.005 0.000 1.281 281 C CB -0.295 27.442 27.740 -0.005 0.000 1.898 281 C HN 0.036 nan 8.230 nan 0.000 0.533 282 P HA -0.135 nan 4.420 nan 0.000 0.219 282 P C 1.505 178.802 177.300 -0.006 0.000 1.146 282 P CA 2.270 65.367 63.100 -0.005 0.000 0.808 282 P CB -0.065 31.631 31.700 -0.005 0.000 0.779 283 T N -3.643 110.908 114.554 -0.005 0.000 3.113 283 T HA 0.114 4.464 4.350 0.000 0.000 0.256 283 T C 0.711 175.408 174.700 -0.004 0.000 1.131 283 T CA -0.048 62.049 62.100 -0.005 0.000 1.074 283 T CB -0.643 68.222 68.868 -0.005 0.000 0.944 283 T HN -0.175 nan 8.240 nan 0.000 0.516 284 V N 2.616 122.528 119.914 -0.004 0.000 2.370 284 V HA 0.331 4.451 4.120 0.000 0.000 0.279 284 V C -0.102 175.991 176.094 -0.002 0.000 1.029 284 V CA -0.905 61.394 62.300 -0.002 0.000 0.870 284 V CB 1.575 33.396 31.823 -0.002 0.000 0.984 284 V HN 0.355 nan 8.190 nan 0.000 0.451 285 Q N 4.664 124.465 119.800 0.001 0.000 2.472 285 Q HA 0.307 4.647 4.340 0.000 0.000 0.227 285 Q C 1.011 177.013 176.000 0.003 0.000 1.156 285 Q CA -0.148 55.656 55.803 0.001 0.000 0.924 285 Q CB 1.229 29.970 28.738 0.004 0.000 1.354 285 Q HN 0.710 nan 8.270 nan 0.000 0.525 286 L N 1.032 122.251 121.223 -0.006 0.000 2.127 286 L HA -0.225 4.115 4.340 0.000 0.000 0.211 286 L C 1.665 178.526 176.870 -0.014 0.000 1.089 286 L CA 1.399 56.231 54.840 -0.013 0.000 0.757 286 L CB -0.089 41.945 42.059 -0.041 0.000 0.899 286 L HN 0.544 nan 8.230 nan 0.000 0.434 287 E N -0.307 119.889 120.200 -0.007 0.000 2.478 287 E HA -0.153 4.197 4.350 0.000 0.000 0.198 287 E C 0.806 177.417 176.600 0.018 0.000 1.046 287 E CA 0.503 56.907 56.400 0.007 0.000 0.870 287 E CB 0.031 29.755 29.700 0.040 0.000 0.818 287 E HN 0.482 nan 8.360 nan 0.000 0.527 288 D N 0.223 120.639 120.400 0.025 0.000 2.349 288 D HA 0.084 4.724 4.640 0.000 0.000 0.214 288 D C 0.382 176.720 176.300 0.063 0.000 1.063 288 D CA 0.123 54.147 54.000 0.040 0.000 0.847 288 D CB 0.345 41.162 40.800 0.029 0.000 0.933 288 D HN 0.142 nan 8.370 nan 0.000 0.513 289 I N 1.676 122.293 120.570 0.078 0.000 2.533 289 I HA 0.044 4.214 4.170 0.000 0.000 0.284 289 I C 0.682 176.934 176.117 0.224 0.000 1.109 289 I CA 0.156 61.532 61.300 0.127 0.000 1.412 289 I CB 0.478 38.560 38.000 0.136 0.000 1.396 289 I HN -0.407 nan 8.210 nan 0.000 0.543 290 R N 5.074 125.665 120.500 0.152 0.000 2.407 290 R HA 0.265 4.605 4.340 0.000 0.000 0.303 290 R C -0.062 176.255 176.300 0.029 0.000 0.981 290 R CA -0.813 55.372 56.100 0.141 0.000 0.905 290 R CB 1.056 31.405 30.300 0.081 0.000 1.099 290 R HN 0.653 nan 8.270 nan 0.000 0.459 291 N N 2.370 121.014 118.700 -0.092 0.000 2.322 291 N HA 0.004 4.744 4.740 0.000 0.000 0.270 291 N C 0.753 176.213 175.510 -0.084 0.000 1.286 291 N CA -0.257 52.665 53.050 -0.213 0.000 0.948 291 N CB 0.323 38.572 38.487 -0.396 0.000 1.164 291 N HN 0.493 nan 8.380 nan 0.000 0.551 292 L N -1.352 119.824 121.223 -0.079 0.000 2.362 292 L HA -0.040 4.300 4.340 0.000 0.000 0.219 292 L C 1.614 178.468 176.870 -0.028 0.000 1.134 292 L CA 0.959 55.774 54.840 -0.041 0.000 0.807 292 L CB -0.443 41.594 42.059 -0.036 0.000 0.927 292 L HN 0.534 nan 8.230 nan 0.000 0.447 293 Q N -0.616 119.165 119.800 -0.031 0.000 2.280 293 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 293 Q C -0.121 175.881 176.000 0.004 0.000 0.903 293 Q CA -0.029 55.766 55.803 -0.014 0.000 0.948 293 Q CB 0.247 28.976 28.738 -0.016 0.000 1.058 293 Q HN 0.228 nan 8.270 nan 0.000 0.493 294 D N -0.465 119.939 120.400 0.007 0.000 3.041 294 D HA -0.154 4.486 4.640 0.000 0.000 0.220 294 D C -1.418 174.915 176.300 0.055 0.000 1.157 294 D CA 0.413 54.429 54.000 0.027 0.000 0.876 294 D CB -0.610 40.203 40.800 0.022 0.000 1.107 294 D HN 0.084 nan 8.370 nan 0.000 0.422 295 L N 1.071 122.338 121.223 0.074 0.000 2.296 295 L HA 0.456 4.796 4.340 0.000 0.000 0.286 295 L C 1.235 178.259 176.870 0.256 0.000 1.023 295 L CA -0.468 54.450 54.840 0.130 0.000 0.812 295 L CB 1.058 43.191 42.059 0.123 0.000 1.223 295 L HN 0.175 nan 8.230 nan 0.000 0.421 296 T N 1.170 115.848 114.554 0.207 0.000 2.766 296 T HA 0.249 4.599 4.350 0.000 0.000 0.295 296 T C -1.828 172.935 174.700 0.105 0.000 1.024 296 T CA -1.287 60.928 62.100 0.190 0.000 1.018 296 T CB 0.504 69.428 68.868 0.093 0.000 1.002 296 T HN 0.419 nan 8.240 nan 0.000 0.532 297 P HA -0.082 nan 4.420 nan 0.000 0.216 297 P C 1.715 179.052 177.300 0.061 0.000 1.153 297 P CA 0.416 63.416 63.100 -0.167 0.000 0.858 297 P CB -0.088 31.523 31.700 -0.148 0.000 0.789 298 L N -0.520 120.748 121.223 0.075 0.000 2.017 298 L HA -0.156 4.184 4.340 0.000 0.000 0.208 298 L C 1.988 178.987 176.870 0.215 0.000 1.073 298 L CA 2.171 57.083 54.840 0.121 0.000 0.745 298 L CB -1.056 41.034 42.059 0.052 0.000 0.894 298 L HN -0.262 nan 8.230 nan 0.000 0.432 299 K N -0.799 119.699 120.400 0.163 0.000 2.097 299 K HA -0.085 4.235 4.320 0.000 0.000 0.205 299 K C 1.891 178.569 176.600 0.129 0.000 1.050 299 K CA 1.253 57.632 56.287 0.152 0.000 0.938 299 K CB -0.699 31.872 32.500 0.117 0.000 0.718 299 K HN 0.257 nan 8.250 nan 0.000 0.442 300 L N 0.503 121.814 121.223 0.147 0.000 2.046 300 L HA -0.107 4.233 4.340 0.000 0.000 0.208 300 L C 1.957 178.892 176.870 0.109 0.000 1.077 300 L CA 2.014 56.936 54.840 0.137 0.000 0.747 300 L CB -0.905 41.283 42.059 0.215 0.000 0.896 300 L HN 0.175 nan 8.230 nan 0.000 0.432 301 A N -0.538 122.367 122.820 0.142 0.000 1.908 301 A HA -0.157 4.163 4.320 0.000 0.000 0.218 301 A C 2.443 180.062 177.584 0.058 0.000 1.181 301 A CA 2.038 54.158 52.037 0.139 0.000 0.627 301 A CB -1.183 17.955 19.000 0.231 0.000 0.818 301 A HN 0.591 nan 8.150 nan 0.000 0.445 302 A N -0.266 122.582 122.820 0.046 0.000 1.855 302 A HA -0.146 4.174 4.320 0.000 0.000 0.215 302 A C 2.151 179.660 177.584 -0.126 0.000 1.191 302 A CA 1.927 53.843 52.037 -0.201 0.000 0.613 302 A CB -0.522 18.381 19.000 -0.161 0.000 0.829 302 A HN 0.540 nan 8.150 nan 0.000 0.442 303 K N -0.445 119.932 120.400 -0.039 0.000 2.074 303 K HA -0.193 4.128 4.320 0.000 0.000 0.209 303 K C 1.018 177.597 176.600 -0.036 0.000 1.048 303 K CA 1.727 57.996 56.287 -0.030 0.000 0.926 303 K CB -0.094 32.407 32.500 0.001 0.000 0.713 303 K HN 0.379 nan 8.250 nan 0.000 0.444 304 E N -0.738 119.449 120.200 -0.022 0.000 2.465 304 E HA 0.048 4.398 4.350 0.000 0.000 0.191 304 E C 0.652 177.234 176.600 -0.030 0.000 1.053 304 E CA 0.631 57.018 56.400 -0.021 0.000 0.869 304 E CB 0.708 30.406 29.700 -0.004 0.000 0.977 304 E HN 0.601 nan 8.360 nan 0.000 0.483 305 G N 2.530 111.296 108.800 -0.057 0.000 2.160 305 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 305 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 305 G C 0.202 175.078 174.900 -0.040 0.000 1.008 305 G CA 0.046 45.106 45.100 -0.067 0.000 0.724 305 G HN 0.019 nan 8.290 nan 0.000 0.514 306 K N 0.584 120.975 120.400 -0.015 0.000 2.307 306 K HA 0.408 4.728 4.320 0.000 0.000 0.240 306 K C 1.769 178.405 176.600 0.060 0.000 1.214 306 K CA -0.479 55.824 56.287 0.028 0.000 1.149 306 K CB -0.230 32.302 32.500 0.054 0.000 1.668 306 K HN 0.461 nan 8.250 nan 0.000 0.314 307 I N 0.371 120.958 120.570 0.029 0.000 2.226 307 I HA -0.283 3.887 4.170 0.000 0.000 0.245 307 I C 1.960 178.165 176.117 0.147 0.000 1.100 307 I CA 1.175 62.515 61.300 0.067 0.000 1.374 307 I CB 0.054 38.065 38.000 0.019 0.000 1.057 307 I HN 0.320 nan 8.210 nan 0.000 0.413 308 E N 0.694 120.946 120.200 0.086 0.000 2.047 308 E HA -0.182 4.168 4.350 0.000 0.000 0.191 308 E C 2.260 178.904 176.600 0.074 0.000 0.987 308 E CA 1.286 57.729 56.400 0.071 0.000 0.799 308 E CB -0.288 29.433 29.700 0.034 0.000 0.752 308 E HN 0.534 nan 8.360 nan 0.000 0.449 309 I N 0.253 120.857 120.570 0.057 0.000 2.439 309 I HA -0.212 3.958 4.170 0.000 0.000 0.251 309 I C 2.223 178.361 176.117 0.036 0.000 1.139 309 I CA 0.422 61.722 61.300 0.001 0.000 1.438 309 I CB -0.028 37.939 38.000 -0.055 0.000 1.085 309 I HN -0.031 nan 8.210 nan 0.000 0.427 310 F N 1.986 121.913 119.950 -0.037 0.000 2.091 310 F HA -0.284 4.243 4.527 0.000 0.000 0.299 310 F C 2.546 178.333 175.800 -0.022 0.000 1.103 310 F CA 1.803 59.786 58.000 -0.028 0.000 1.228 310 F CB -0.346 38.646 39.000 -0.013 0.000 0.984 310 F HN -0.106 nan 8.300 nan 0.000 0.477 311 R N -0.824 119.723 120.500 0.079 0.000 2.081 311 R HA -0.218 4.122 4.340 0.000 0.000 0.235 311 R C 2.461 178.713 176.300 -0.081 0.000 1.131 311 R CA 1.437 57.518 56.100 -0.031 0.000 0.960 311 R CB -1.134 29.216 30.300 0.084 0.000 0.856 311 R HN 0.514 nan 8.270 nan 0.000 0.436 312 H N 0.425 119.423 119.070 -0.119 0.000 2.325 312 H HA -0.191 4.365 4.556 -0.000 0.000 0.293 312 H C 1.847 177.079 175.328 -0.160 0.000 1.106 312 H CA 2.150 58.114 56.048 -0.139 0.000 1.247 312 H CB 0.119 29.769 29.762 -0.187 0.000 1.359 312 H HN 0.205 nan 8.280 nan 0.000 0.488 313 I N -0.384 120.020 120.570 -0.276 0.000 3.445 313 I HA -0.120 4.050 4.170 0.000 0.000 0.288 313 I C 2.404 178.375 176.117 -0.243 0.000 1.198 313 I CA 0.006 61.144 61.300 -0.270 0.000 1.417 313 I CB 0.328 38.185 38.000 -0.238 0.000 1.205 313 I HN 0.157 nan 8.210 nan 0.000 0.448 314 L N 0.796 121.838 121.223 -0.301 0.000 2.017 314 L HA -0.222 4.118 4.340 0.000 0.000 0.208 314 L C 2.394 179.199 176.870 -0.108 0.000 1.073 314 L CA 1.651 56.343 54.840 -0.246 0.000 0.745 314 L CB -0.405 41.429 42.059 -0.374 0.000 0.894 314 L HN 0.404 nan 8.230 nan 0.000 0.432 315 Q N -0.445 119.278 119.800 -0.128 0.000 2.319 315 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 315 Q C 1.932 177.932 176.000 0.000 0.000 0.896 315 Q CA -0.008 55.794 55.803 -0.002 0.000 0.942 315 Q CB 0.061 28.764 28.738 -0.058 0.000 1.083 315 Q HN 0.352 nan 8.270 nan 0.000 0.510 316 R N 1.902 122.282 120.500 -0.199 0.000 2.094 316 R HA -0.216 4.124 4.340 0.000 0.000 0.239 316 R C 1.746 177.962 176.300 -0.139 0.000 1.137 316 R CA 2.304 58.230 56.100 -0.291 0.000 0.943 316 R CB -0.081 30.017 30.300 -0.337 0.000 0.850 316 R HN 0.619 nan 8.270 nan 0.000 0.433 317 E N -0.839 119.271 120.200 -0.151 0.000 2.516 317 E HA -0.053 4.297 4.350 0.000 0.000 0.199 317 E C -0.308 175.967 176.600 -0.541 0.000 1.069 317 E CA 0.247 56.460 56.400 -0.311 0.000 0.876 317 E CB -0.000 29.470 29.700 -0.384 0.000 0.843 317 E HN 0.165 nan 8.360 nan 0.000 0.530 318 F N 0.000 119.902 119.950 -0.079 0.000 2.286 318 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 318 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 318 F CB 0.000 38.966 39.000 -0.057 0.000 1.145 318 F HN 0.000 nan 8.300 nan 0.000 0.574