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 2a7k_1_I DATA FIRST_RESID 1 DATA SEQUENCE MVFEENSDEV RVITLDHPNK HNPFSRTLET SVKDALARAN ADDSVRAVVV DATA SEQUENCE YGGAERSFSA GGDFNEVKQL XRSEDIEEWI DRVIDLYQAV LNVNKPTIAA DATA SEQUENCE VDGYAIGMGF QFALMFDQRL MASTANFVMP ELKHGIGCSV GAAILGFTHG DATA SEQUENCE FSTMQEIIYQ CQSLDAPRCV DYRLVNQVVE SSALLDAAIT QAHVMASYPA DATA SEQUENCE SAFINTKRAV NKPFIHLLEQ TRDASKAVH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 V N -1.497 118.452 119.914 0.059 0.000 3.114 2 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 2 V C -1.188 175.004 176.094 0.163 0.000 1.168 2 V CA -0.851 61.470 62.300 0.036 0.000 1.015 2 V CB 2.134 33.959 31.823 0.002 0.000 1.050 2 V HN 0.242 nan 8.190 nan 0.000 0.433 3 F N -0.306 119.658 119.950 0.024 0.000 2.538 3 F HA 0.895 5.422 4.527 -0.000 0.000 0.325 3 F C -0.178 175.650 175.800 0.047 0.000 1.066 3 F CA -1.090 56.928 58.000 0.030 0.000 0.946 3 F CB 1.476 40.491 39.000 0.025 0.000 1.199 3 F HN 0.618 nan 8.300 nan 0.000 0.473 4 E N 1.567 121.897 120.200 0.216 0.000 2.176 4 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 4 E C -1.224 175.466 176.600 0.150 0.000 0.893 4 E CA -0.783 55.689 56.400 0.120 0.000 0.761 4 E CB 2.408 32.163 29.700 0.091 0.000 1.133 4 E HN 0.729 nan 8.360 nan 0.000 0.409 5 E N 1.823 122.094 120.200 0.118 0.000 2.392 5 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 5 E C -1.178 175.462 176.600 0.067 0.000 0.924 5 E CA -0.915 55.553 56.400 0.114 0.000 0.784 5 E CB 1.986 31.776 29.700 0.150 0.000 1.292 5 E HN 0.239 nan 8.360 nan 0.000 0.447 6 N N -0.166 118.568 118.700 0.058 0.000 2.296 6 N HA 0.261 5.001 4.740 -0.000 0.000 0.294 6 N C -1.605 173.930 175.510 0.042 0.000 1.033 6 N CA -0.333 52.741 53.050 0.039 0.000 0.839 6 N CB 1.976 40.485 38.487 0.037 0.000 1.395 6 N HN 0.163 nan 8.380 nan 0.000 0.479 7 S N 2.455 118.173 115.700 0.031 0.000 2.475 7 S HA 0.228 4.698 4.470 -0.000 0.000 0.249 7 S C -0.140 174.532 174.600 0.119 0.000 1.298 7 S CA -0.466 57.778 58.200 0.073 0.000 1.125 7 S CB -0.659 62.586 63.200 0.075 0.000 1.054 7 S HN 0.635 nan 8.310 nan 0.000 0.484 8 D N 2.211 122.669 120.400 0.096 0.000 4.072 8 D HA -0.242 4.398 4.640 -0.000 0.000 0.146 8 D C 1.077 177.417 176.300 0.067 0.000 0.777 8 D CA 1.754 55.808 54.000 0.090 0.000 1.099 8 D CB -0.854 40.020 40.800 0.125 0.000 0.497 8 D HN 0.720 nan 8.370 nan 0.000 0.483 9 E N 2.063 122.312 120.200 0.081 0.000 2.502 9 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 9 E C 0.568 177.152 176.600 -0.027 0.000 1.062 9 E CA 0.303 56.720 56.400 0.028 0.000 0.867 9 E CB 0.116 29.837 29.700 0.034 0.000 0.888 9 E HN 0.237 nan 8.360 nan 0.000 0.510 10 V N 2.476 122.348 119.914 -0.071 0.000 2.364 10 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 10 V C 0.160 176.215 176.094 -0.067 0.000 1.036 10 V CA -0.660 61.552 62.300 -0.148 0.000 0.880 10 V CB 0.873 32.472 31.823 -0.374 0.000 0.991 10 V HN 0.097 nan 8.190 nan 0.000 0.460 11 R N 4.651 125.129 120.500 -0.036 0.000 2.234 11 R HA 0.498 4.838 4.340 -0.000 0.000 0.324 11 R C -1.082 175.221 176.300 0.006 0.000 1.054 11 R CA -0.114 55.986 56.100 -0.000 0.000 0.912 11 R CB 1.123 31.434 30.300 0.019 0.000 1.030 11 R HN 0.492 nan 8.270 nan 0.000 0.455 12 V N 7.326 127.249 119.914 0.014 0.000 2.347 12 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 12 V C 0.066 176.170 176.094 0.017 0.000 1.021 12 V CA -0.598 61.713 62.300 0.017 0.000 0.847 12 V CB 1.260 33.087 31.823 0.006 0.000 0.990 12 V HN 0.699 nan 8.190 nan 0.000 0.444 13 I N 4.291 124.879 120.570 0.029 0.000 2.330 13 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 13 I C 0.224 176.291 176.117 -0.084 0.000 1.001 13 I CA 0.067 61.362 61.300 -0.009 0.000 1.193 13 I CB 1.624 39.667 38.000 0.072 0.000 1.345 13 I HN 0.516 nan 8.210 nan 0.000 0.461 14 T N 7.116 121.464 114.554 -0.344 0.000 2.758 14 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 14 T C 0.124 174.541 174.700 -0.472 0.000 0.981 14 T CA -0.591 61.197 62.100 -0.519 0.000 0.965 14 T CB 0.774 68.953 68.868 -1.149 0.000 0.927 14 T HN 0.274 nan 8.240 nan 0.000 0.448 15 L N 3.193 124.238 121.223 -0.296 0.000 2.455 15 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 15 L C 0.538 177.304 176.870 -0.173 0.000 1.174 15 L CA 0.052 54.757 54.840 -0.226 0.000 0.869 15 L CB 0.199 42.082 42.059 -0.293 0.000 1.130 15 L HN 0.671 nan 8.230 nan 0.000 0.474 16 D N 0.431 120.796 120.400 -0.060 0.000 2.952 16 D HA 0.045 4.685 4.640 -0.000 0.000 0.373 16 D C 0.151 176.468 176.300 0.030 0.000 1.360 16 D CA -0.328 53.703 54.000 0.051 0.000 0.788 16 D CB 0.175 41.108 40.800 0.222 0.000 1.192 16 D HN 0.357 nan 8.370 nan 0.000 0.462 17 H N 0.728 119.745 119.070 -0.087 0.000 2.972 17 H HA 0.044 4.600 4.556 -0.000 0.000 0.343 17 H C -1.462 173.831 175.328 -0.060 0.000 1.054 17 H CA -0.534 55.465 56.048 -0.082 0.000 1.412 17 H CB 1.434 31.118 29.762 -0.130 0.000 1.385 17 H HN 0.070 nan 8.280 nan 0.000 0.600 18 P HA -0.172 nan 4.420 nan 0.000 0.217 18 P C 0.454 177.826 177.300 0.119 0.000 1.151 18 P CA 1.128 64.214 63.100 -0.024 0.000 0.849 18 P CB 0.147 31.780 31.700 -0.113 0.000 0.787 19 N N 0.159 119.080 118.700 0.368 0.000 2.497 19 N HA -0.020 4.720 4.740 -0.000 0.000 0.271 19 N C 1.124 176.624 175.510 -0.016 0.000 1.142 19 N CA 0.026 53.146 53.050 0.116 0.000 0.965 19 N CB 0.751 39.255 38.487 0.029 0.000 1.077 19 N HN 0.097 nan 8.380 nan 0.000 0.462 20 K N 3.066 123.385 120.400 -0.136 0.000 2.442 20 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 20 K C 0.361 176.754 176.600 -0.345 0.000 1.044 20 K CA 1.197 57.338 56.287 -0.244 0.000 0.948 20 K CB -0.018 32.302 32.500 -0.301 0.000 0.762 20 K HN 0.541 nan 8.250 nan 0.000 0.472 21 H N 1.356 120.357 119.070 -0.115 0.000 2.539 21 H HA 0.138 4.694 4.556 -0.000 0.000 0.269 21 H C -0.172 175.007 175.328 -0.247 0.000 0.980 21 H CA -0.069 55.891 56.048 -0.148 0.000 1.152 21 H CB 0.119 29.797 29.762 -0.140 0.000 1.407 21 H HN 0.266 nan 8.280 nan 0.000 0.564 22 N N 0.964 119.538 118.700 -0.211 0.000 2.714 22 N HA -0.117 4.623 4.740 -0.000 0.000 0.253 22 N C -2.619 172.575 175.510 -0.527 0.000 1.024 22 N CA 0.277 53.114 53.050 -0.355 0.000 0.726 22 N CB -0.795 37.461 38.487 -0.385 0.000 0.908 22 N HN 0.377 nan 8.380 nan 0.000 0.542 23 P HA 0.021 nan 4.420 nan 0.000 0.268 23 P C 0.107 177.163 177.300 -0.407 0.000 1.205 23 P CA -0.033 62.794 63.100 -0.455 0.000 0.771 23 P CB 0.219 31.651 31.700 -0.446 0.000 0.858 24 F N 2.043 121.897 119.950 -0.159 0.000 2.619 24 F HA 0.058 4.585 4.527 -0.000 0.000 0.350 24 F C 1.601 177.377 175.800 -0.039 0.000 1.259 24 F CA 0.295 58.231 58.000 -0.107 0.000 1.204 24 F CB -0.765 38.171 39.000 -0.107 0.000 1.556 24 F HN 0.210 nan 8.300 nan 0.000 0.650 25 S N 2.161 117.953 115.700 0.153 0.000 2.624 25 S HA 0.302 4.772 4.470 -0.000 0.000 0.263 25 S C 1.673 176.364 174.600 0.151 0.000 1.287 25 S CA -0.805 57.487 58.200 0.153 0.000 0.990 25 S CB 1.173 64.494 63.200 0.202 0.000 0.950 25 S HN 0.626 nan 8.310 nan 0.000 0.561 26 R N 0.192 120.757 120.500 0.108 0.000 2.083 26 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 26 R C 2.270 178.607 176.300 0.063 0.000 1.137 26 R CA 2.169 58.313 56.100 0.074 0.000 0.951 26 R CB -1.287 29.047 30.300 0.056 0.000 0.851 26 R HN 0.873 nan 8.270 nan 0.000 0.434 27 T N 1.694 116.285 114.554 0.061 0.000 2.684 27 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 27 T C 1.733 176.466 174.700 0.056 0.000 1.036 27 T CA 1.294 63.418 62.100 0.040 0.000 1.148 27 T CB -0.312 68.563 68.868 0.012 0.000 0.863 27 T HN 0.131 nan 8.240 nan 0.000 0.436 28 L N 1.314 122.597 121.223 0.101 0.000 2.083 28 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 28 L C 2.319 179.276 176.870 0.144 0.000 1.083 28 L CA 1.734 56.638 54.840 0.107 0.000 0.752 28 L CB -0.623 41.501 42.059 0.108 0.000 0.899 28 L HN 0.273 nan 8.230 nan 0.000 0.433 29 E N -1.263 119.043 120.200 0.176 0.000 2.085 29 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 29 E C 1.940 178.552 176.600 0.020 0.000 0.994 29 E CA 1.835 58.275 56.400 0.066 0.000 0.801 29 E CB -0.304 29.366 29.700 -0.050 0.000 0.743 29 E HN 0.516 nan 8.360 nan 0.000 0.453 30 T N 0.496 115.064 114.554 0.024 0.000 2.708 30 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 30 T C 2.149 176.865 174.700 0.027 0.000 1.037 30 T CA 1.362 63.470 62.100 0.014 0.000 1.146 30 T CB -0.212 68.662 68.868 0.011 0.000 0.865 30 T HN 0.052 nan 8.240 nan 0.000 0.435 31 S N 0.870 116.591 115.700 0.036 0.000 2.368 31 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 31 S C 2.311 176.944 174.600 0.054 0.000 1.030 31 S CA 0.824 59.048 58.200 0.039 0.000 0.999 31 S CB -0.512 62.708 63.200 0.033 0.000 0.844 31 S HN 0.259 nan 8.310 nan 0.000 0.459 32 V N 1.908 121.866 119.914 0.072 0.000 2.307 32 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 32 V C 2.303 178.463 176.094 0.111 0.000 1.045 32 V CA 1.586 63.954 62.300 0.113 0.000 1.024 32 V CB -0.513 31.401 31.823 0.153 0.000 0.651 32 V HN 0.416 nan 8.190 nan 0.000 0.449 33 K N -0.156 120.285 120.400 0.070 0.000 2.063 33 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 33 K C 1.913 178.538 176.600 0.041 0.000 1.048 33 K CA 1.838 58.153 56.287 0.047 0.000 0.928 33 K CB -0.343 32.160 32.500 0.005 0.000 0.713 33 K HN 0.452 nan 8.250 nan 0.000 0.442 34 D N 0.577 120.998 120.400 0.036 0.000 2.117 34 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 34 D C 1.826 178.151 176.300 0.041 0.000 0.987 34 D CA 1.276 55.294 54.000 0.031 0.000 0.829 34 D CB -0.230 40.586 40.800 0.027 0.000 0.961 34 D HN 0.204 nan 8.370 nan 0.000 0.460 35 A N 0.572 123.424 122.820 0.054 0.000 1.933 35 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 35 A C 2.058 179.680 177.584 0.064 0.000 1.175 35 A CA 0.869 52.942 52.037 0.060 0.000 0.628 35 A CB -0.516 18.526 19.000 0.071 0.000 0.814 35 A HN 0.134 nan 8.150 nan 0.000 0.444 36 L N -0.557 120.710 121.223 0.074 0.000 2.093 36 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 36 L C 2.907 179.800 176.870 0.037 0.000 1.085 36 L CA 1.804 56.682 54.840 0.063 0.000 0.755 36 L CB -1.294 40.809 42.059 0.072 0.000 0.904 36 L HN 0.410 nan 8.230 nan 0.000 0.435 37 A N -0.926 121.913 122.820 0.032 0.000 1.898 37 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 37 A C 2.453 180.051 177.584 0.023 0.000 1.181 37 A CA 1.213 53.262 52.037 0.021 0.000 0.620 37 A CB -0.374 18.636 19.000 0.016 0.000 0.819 37 A HN 0.331 nan 8.150 nan 0.000 0.442 38 R N -0.574 119.943 120.500 0.028 0.000 2.081 38 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 38 R C 2.507 178.824 176.300 0.028 0.000 1.131 38 R CA 1.213 57.330 56.100 0.028 0.000 0.960 38 R CB -0.470 29.849 30.300 0.032 0.000 0.856 38 R HN 0.510 nan 8.270 nan 0.000 0.436 39 A N 1.287 124.127 122.820 0.033 0.000 1.908 39 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 39 A C 1.880 179.479 177.584 0.025 0.000 1.181 39 A CA 1.917 53.972 52.037 0.030 0.000 0.627 39 A CB -0.631 18.391 19.000 0.038 0.000 0.818 39 A HN 0.344 nan 8.150 nan 0.000 0.445 40 N N -0.379 118.336 118.700 0.024 0.000 2.331 40 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 40 N C 1.453 176.977 175.510 0.022 0.000 1.019 40 N CA 1.412 54.476 53.050 0.023 0.000 0.881 40 N CB -0.214 38.284 38.487 0.019 0.000 0.972 40 N HN 0.343 nan 8.380 nan 0.000 0.435 41 A N -0.976 121.856 122.820 0.020 0.000 2.147 41 A HA 0.068 4.388 4.320 -0.000 0.000 0.211 41 A C 0.567 178.162 177.584 0.019 0.000 1.160 41 A CA 0.037 52.086 52.037 0.019 0.000 0.781 41 A CB -0.094 18.916 19.000 0.017 0.000 0.842 41 A HN 0.294 nan 8.150 nan 0.000 0.475 42 D N 0.848 121.260 120.400 0.020 0.000 2.338 42 D HA 0.090 4.730 4.640 -0.000 0.000 0.255 42 D C -0.125 176.186 176.300 0.018 0.000 1.237 42 D CA -0.163 53.848 54.000 0.019 0.000 0.883 42 D CB 0.516 41.328 40.800 0.020 0.000 1.087 42 D HN 0.186 nan 8.370 nan 0.000 0.485 43 D N 1.693 122.103 120.400 0.017 0.000 2.310 43 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 43 D C 1.697 178.007 176.300 0.015 0.000 0.965 43 D CA 0.682 54.692 54.000 0.017 0.000 0.879 43 D CB 0.145 40.955 40.800 0.017 0.000 0.921 43 D HN 0.471 nan 8.370 nan 0.000 0.510 44 S N -0.232 115.477 115.700 0.015 0.000 2.522 44 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 44 S C 0.861 175.468 174.600 0.011 0.000 0.986 44 S CA -0.200 58.009 58.200 0.015 0.000 0.929 44 S CB 0.106 63.316 63.200 0.017 0.000 0.769 44 S HN -0.103 nan 8.310 nan 0.000 0.529 45 V N 2.346 122.266 119.914 0.009 0.000 2.394 45 V HA 0.447 4.567 4.120 -0.000 0.000 0.282 45 V C 0.831 176.919 176.094 -0.010 0.000 1.031 45 V CA -0.609 61.691 62.300 0.000 0.000 0.881 45 V CB 1.342 33.169 31.823 0.006 0.000 0.982 45 V HN 0.381 nan 8.190 nan 0.000 0.451 46 R N 2.683 123.164 120.500 -0.031 0.000 2.446 46 R HA 0.619 4.959 4.340 -0.000 0.000 0.254 46 R C 0.182 176.417 176.300 -0.109 0.000 0.918 46 R CA 0.341 56.407 56.100 -0.057 0.000 1.069 46 R CB 1.284 31.553 30.300 -0.053 0.000 1.194 46 R HN 0.721 nan 8.270 nan 0.000 0.534 47 A N 0.327 123.088 122.820 -0.098 0.000 2.612 47 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 47 A C -1.463 176.083 177.584 -0.064 0.000 1.075 47 A CA -0.522 51.446 52.037 -0.115 0.000 0.680 47 A CB 1.863 20.757 19.000 -0.177 0.000 1.279 47 A HN -0.069 nan 8.150 nan 0.000 0.411 48 V N 0.638 120.538 119.914 -0.022 0.000 2.638 48 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 48 V C -0.711 175.431 176.094 0.081 0.000 1.052 48 V CA -0.588 61.733 62.300 0.034 0.000 0.885 48 V CB 1.729 33.594 31.823 0.070 0.000 0.999 48 V HN 0.793 nan 8.190 nan 0.000 0.424 49 V N 4.933 124.889 119.914 0.070 0.000 2.459 49 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 49 V C -0.337 175.850 176.094 0.155 0.000 1.029 49 V CA -0.617 61.735 62.300 0.087 0.000 0.874 49 V CB 2.053 33.872 31.823 -0.007 0.000 0.985 49 V HN 0.605 nan 8.190 nan 0.000 0.438 50 V N 5.275 125.315 119.914 0.211 0.000 2.417 50 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 50 V C -1.148 175.130 176.094 0.307 0.000 1.024 50 V CA -0.622 61.832 62.300 0.256 0.000 0.861 50 V CB 1.613 33.687 31.823 0.419 0.000 0.985 50 V HN 0.768 nan 8.190 nan 0.000 0.436 51 Y N 2.602 122.948 120.300 0.078 0.000 2.457 51 Y HA 0.626 5.176 4.550 -0.000 0.000 0.343 51 Y C 0.925 176.815 175.900 -0.016 0.000 0.994 51 Y CA -0.704 57.443 58.100 0.079 0.000 1.031 51 Y CB 2.428 40.886 38.460 -0.002 0.000 1.246 51 Y HN 0.576 nan 8.280 nan 0.000 0.449 52 G N 1.997 110.592 108.800 -0.342 0.000 2.598 52 G HA2 0.377 4.337 3.960 -0.000 0.000 0.215 52 G HA3 0.377 4.337 3.960 -0.000 0.000 0.215 52 G C 0.507 175.055 174.900 -0.588 0.000 1.131 52 G CA 0.542 45.379 45.100 -0.440 0.000 0.785 52 G HN 1.571 nan 8.290 nan 0.000 0.539 53 G N -1.563 106.539 108.800 -1.163 0.000 2.619 53 G HA2 0.431 4.391 3.960 -0.000 0.000 0.686 53 G HA3 0.431 4.391 3.960 -0.000 0.000 0.686 53 G C -0.104 174.480 174.900 -0.528 0.000 1.256 53 G CA -0.389 44.293 45.100 -0.697 0.000 0.826 53 G HN 1.254 nan 8.290 nan 0.000 0.619 54 A N 0.199 122.990 122.820 -0.050 0.000 2.488 54 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 54 A C 1.127 178.702 177.584 -0.015 0.000 1.083 54 A CA 1.390 53.466 52.037 0.065 0.000 0.768 54 A CB -0.314 18.774 19.000 0.146 0.000 1.017 54 A HN 1.936 nan 8.150 nan 0.000 0.496 55 E N -0.249 119.942 120.200 -0.014 0.000 2.440 55 E HA -0.223 4.127 4.350 -0.000 0.000 0.246 55 E C -0.043 176.507 176.600 -0.084 0.000 1.165 55 E CA 1.381 57.761 56.400 -0.034 0.000 0.726 55 E CB -1.175 28.516 29.700 -0.015 0.000 1.271 55 E HN 0.759 nan 8.360 nan 0.000 0.397 56 R N -0.790 119.636 120.500 -0.123 0.000 2.888 56 R HA 0.629 4.969 4.340 -0.000 0.000 0.264 56 R C -0.575 175.657 176.300 -0.112 0.000 1.045 56 R CA -0.873 55.130 56.100 -0.162 0.000 0.962 56 R CB 1.790 31.974 30.300 -0.193 0.000 1.210 56 R HN -0.075 nan 8.270 nan 0.000 0.479 57 S N 0.642 116.310 115.700 -0.052 0.000 2.616 57 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 57 S C 0.402 174.985 174.600 -0.028 0.000 1.234 57 S CA -0.619 57.612 58.200 0.051 0.000 1.028 57 S CB 0.724 64.084 63.200 0.268 0.000 0.988 57 S HN 0.513 nan 8.310 nan 0.000 0.522 58 F N 2.626 122.488 119.950 -0.147 0.000 2.025 58 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 58 F C 1.151 176.862 175.800 -0.148 0.000 1.132 58 F CA 1.736 59.647 58.000 -0.147 0.000 1.191 58 F CB 0.025 38.939 39.000 -0.143 0.000 0.963 58 F HN 0.528 nan 8.300 nan 0.000 0.481 59 S N -1.961 113.703 115.700 -0.060 0.000 2.582 59 S HA 0.516 4.986 4.470 -0.000 0.000 0.296 59 S C 0.068 174.637 174.600 -0.052 0.000 1.118 59 S CA -0.410 57.652 58.200 -0.230 0.000 0.947 59 S CB 0.743 63.634 63.200 -0.514 0.000 1.131 59 S HN 0.533 nan 8.310 nan 0.000 0.453 60 A N 3.000 125.756 122.820 -0.107 0.000 2.248 60 A HA 0.529 4.849 4.320 -0.000 0.000 0.210 60 A C 1.611 179.111 177.584 -0.141 0.000 1.174 60 A CA 1.390 53.342 52.037 -0.142 0.000 0.750 60 A CB -1.420 17.439 19.000 -0.234 0.000 0.780 60 A HN 2.374 nan 8.150 nan 0.000 0.478 61 G N -2.101 106.670 108.800 -0.048 0.000 2.615 61 G HA2 0.256 4.216 3.960 -0.000 0.000 0.218 61 G HA3 0.256 4.216 3.960 -0.000 0.000 0.218 61 G C 0.402 175.350 174.900 0.080 0.000 1.339 61 G CA -0.292 44.884 45.100 0.127 0.000 0.884 61 G HN 1.434 nan 8.290 nan 0.000 0.559 62 G N -0.577 108.321 108.800 0.164 0.000 2.539 62 G HA2 0.476 4.436 3.960 -0.000 0.000 0.258 62 G HA3 0.476 4.436 3.960 -0.000 0.000 0.258 62 G C -0.124 174.770 174.900 -0.011 0.000 1.202 62 G CA 0.636 45.834 45.100 0.163 0.000 0.851 62 G HN 0.779 nan 8.290 nan 0.000 0.556 63 D N 1.117 121.515 120.400 -0.003 0.000 2.339 63 D HA 0.032 4.672 4.640 -0.000 0.000 0.256 63 D C 0.548 176.878 176.300 0.050 0.000 1.214 63 D CA -0.418 53.542 54.000 -0.066 0.000 0.877 63 D CB 0.410 41.183 40.800 -0.045 0.000 1.111 63 D HN 0.076 nan 8.370 nan 0.000 0.478 64 F N 3.246 123.157 119.950 -0.065 0.000 2.269 64 F HA -0.101 4.426 4.527 0.000 0.000 0.301 64 F C 1.975 177.721 175.800 -0.090 0.000 1.082 64 F CA 0.629 58.584 58.000 -0.075 0.000 1.360 64 F CB -0.803 38.153 39.000 -0.074 0.000 1.041 64 F HN 0.504 nan 8.300 nan 0.000 0.512 65 N N 0.085 118.846 118.700 0.103 0.000 2.142 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 65 N C 2.177 177.668 175.510 -0.033 0.000 1.023 65 N CA 1.145 54.210 53.050 0.025 0.000 0.852 65 N CB -0.391 38.103 38.487 0.011 0.000 0.998 65 N HN 0.353 nan 8.380 nan 0.000 0.424 66 E N 1.458 121.630 120.200 -0.047 0.000 2.068 66 E HA -0.213 4.137 4.350 -0.000 0.000 0.207 66 E C 2.186 178.665 176.600 -0.202 0.000 1.032 66 E CA 2.053 58.391 56.400 -0.103 0.000 0.839 66 E CB -1.361 28.286 29.700 -0.089 0.000 0.758 66 E HN 0.177 nan 8.360 nan 0.000 0.457 67 V N 1.337 121.096 119.914 -0.258 0.000 2.287 67 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 67 V C 2.527 178.436 176.094 -0.309 0.000 1.053 67 V CA 2.299 64.314 62.300 -0.475 0.000 1.027 67 V CB -0.483 31.066 31.823 -0.457 0.000 0.646 67 V HN 0.502 nan 8.190 nan 0.000 0.447 68 K N -0.232 120.068 120.400 -0.166 0.000 2.280 68 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 68 K C 1.796 178.335 176.600 -0.102 0.000 1.047 68 K CA 1.261 57.481 56.287 -0.112 0.000 0.942 68 K CB -0.127 32.341 32.500 -0.054 0.000 0.739 68 K HN 0.570 nan 8.250 nan 0.000 0.457 69 Q N 0.389 120.121 119.800 -0.113 0.000 2.220 69 Q HA 0.196 4.536 4.340 -0.000 0.000 0.205 69 Q C 0.221 176.160 176.000 -0.100 0.000 0.865 69 Q CA -0.330 55.421 55.803 -0.086 0.000 0.960 69 Q CB 0.381 29.080 28.738 -0.064 0.000 1.097 69 Q HN 0.195 nan 8.270 nan 0.000 0.493 73 S N -0.898 114.799 115.700 -0.005 0.000 2.421 73 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 73 S C 1.519 176.120 174.600 0.002 0.000 1.035 73 S CA 1.621 59.821 58.200 -0.000 0.000 0.953 73 S CB 0.118 63.340 63.200 0.036 0.000 0.810 73 S HN 0.744 nan 8.310 nan 0.000 0.497 74 E N 1.874 122.079 120.200 0.008 0.000 2.130 74 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 74 E C 1.552 178.161 176.600 0.015 0.000 0.998 74 E CA 1.667 58.074 56.400 0.012 0.000 0.806 74 E CB -0.229 29.476 29.700 0.009 0.000 0.738 74 E HN 0.570 nan 8.360 nan 0.000 0.459 75 D N -0.064 120.338 120.400 0.003 0.000 2.117 75 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 75 D C 1.857 178.177 176.300 0.034 0.000 0.982 75 D CA 0.707 54.711 54.000 0.007 0.000 0.828 75 D CB -0.097 40.688 40.800 -0.026 0.000 0.967 75 D HN 0.149 nan 8.370 nan 0.000 0.464 76 I N 1.420 121.984 120.570 -0.009 0.000 2.208 76 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 76 I C 2.162 178.365 176.117 0.143 0.000 1.097 76 I CA 1.174 62.484 61.300 0.017 0.000 1.363 76 I CB -0.959 36.905 38.000 -0.226 0.000 1.051 76 I HN 0.111 nan 8.210 nan 0.000 0.413 77 E N 0.520 120.758 120.200 0.063 0.000 2.106 77 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 77 E C 2.069 178.695 176.600 0.043 0.000 0.984 77 E CA 1.120 57.550 56.400 0.049 0.000 0.806 77 E CB 0.028 29.746 29.700 0.030 0.000 0.750 77 E HN 0.486 nan 8.360 nan 0.000 0.458 78 E N 0.100 120.340 120.200 0.066 0.000 2.046 78 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 78 E C 1.476 178.119 176.600 0.070 0.000 0.982 78 E CA 1.001 57.431 56.400 0.049 0.000 0.800 78 E CB -0.240 29.492 29.700 0.053 0.000 0.756 78 E HN 0.308 nan 8.360 nan 0.000 0.449 79 W N 1.150 122.412 121.300 -0.063 0.000 2.321 79 W HA -0.221 4.439 4.660 -0.000 0.000 0.306 79 W C 1.498 177.969 176.519 -0.080 0.000 1.217 79 W CA 1.277 58.582 57.345 -0.067 0.000 1.257 79 W CB -0.239 29.186 29.460 -0.059 0.000 1.145 79 W HN 0.018 nan 8.180 nan 0.000 0.509 80 I N 0.923 121.328 120.570 -0.275 0.000 2.226 80 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 80 I C 2.020 177.910 176.117 -0.377 0.000 1.100 80 I CA 1.947 62.948 61.300 -0.498 0.000 1.374 80 I CB -1.587 36.286 38.000 -0.211 0.000 1.057 80 I HN 0.017 nan 8.210 nan 0.000 0.413 81 D N 0.692 120.962 120.400 -0.217 0.000 2.104 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 81 D C 2.330 178.486 176.300 -0.240 0.000 0.994 81 D CA 1.086 54.975 54.000 -0.185 0.000 0.830 81 D CB -0.204 40.534 40.800 -0.104 0.000 0.959 81 D HN 0.336 nan 8.370 nan 0.000 0.452 82 R N 0.432 120.787 120.500 -0.243 0.000 2.091 82 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 82 R C 2.455 178.500 176.300 -0.425 0.000 1.136 82 R CA 0.810 56.755 56.100 -0.259 0.000 0.959 82 R CB -0.566 29.627 30.300 -0.179 0.000 0.856 82 R HN 0.117 nan 8.270 nan 0.000 0.437 83 V N 1.500 121.060 119.914 -0.589 0.000 2.261 83 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 83 V C 2.344 177.860 176.094 -0.964 0.000 1.047 83 V CA 1.571 63.385 62.300 -0.811 0.000 1.015 83 V CB -0.376 30.941 31.823 -0.844 0.000 0.642 83 V HN 0.241 nan 8.190 nan 0.000 0.446 84 I N 0.140 120.354 120.570 -0.594 0.000 2.315 84 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 84 I C 2.284 178.209 176.117 -0.320 0.000 1.117 84 I CA 1.379 62.444 61.300 -0.391 0.000 1.404 84 I CB -1.404 36.470 38.000 -0.210 0.000 1.071 84 I HN 0.339 nan 8.210 nan 0.000 0.419 85 D N 1.069 121.293 120.400 -0.293 0.000 2.104 85 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 85 D C 2.385 178.562 176.300 -0.206 0.000 0.994 85 D CA 0.828 54.704 54.000 -0.207 0.000 0.830 85 D CB -0.358 40.340 40.800 -0.171 0.000 0.959 85 D HN 0.211 nan 8.370 nan 0.000 0.452 86 L N 0.151 121.181 121.223 -0.322 0.000 1.990 86 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 86 L C 2.381 179.239 176.870 -0.019 0.000 1.072 86 L CA 1.702 56.388 54.840 -0.256 0.000 0.755 86 L CB -0.343 41.394 42.059 -0.537 0.000 0.889 86 L HN 0.101 nan 8.230 nan 0.000 0.432 87 Y N -0.119 120.138 120.300 -0.072 0.000 2.263 87 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 87 Y C 2.825 178.615 175.900 -0.183 0.000 1.130 87 Y CA 0.421 58.469 58.100 -0.086 0.000 1.179 87 Y CB -0.995 37.386 38.460 -0.131 0.000 0.998 87 Y HN 0.300 nan 8.280 nan 0.000 0.532 88 Q N -0.010 119.772 119.800 -0.030 0.000 2.124 88 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 88 Q C 2.556 178.508 176.000 -0.081 0.000 0.977 88 Q CA 1.346 57.093 55.803 -0.092 0.000 0.850 88 Q CB -0.661 28.023 28.738 -0.090 0.000 0.901 88 Q HN 0.503 nan 8.270 nan 0.000 0.429 89 A N 0.665 123.455 122.820 -0.050 0.000 1.908 89 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 89 A C 2.436 179.986 177.584 -0.057 0.000 1.181 89 A CA 1.724 53.742 52.037 -0.033 0.000 0.627 89 A CB -0.629 18.371 19.000 0.000 0.000 0.818 89 A HN 0.218 nan 8.150 nan 0.000 0.445 90 V N -0.068 119.790 119.914 -0.093 0.000 2.323 90 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 90 V C 2.479 178.415 176.094 -0.264 0.000 1.041 90 V CA 1.692 63.831 62.300 -0.270 0.000 1.025 90 V CB -0.783 30.726 31.823 -0.524 0.000 0.656 90 V HN 0.555 nan 8.190 nan 0.000 0.451 91 L N 0.412 121.495 121.223 -0.233 0.000 2.201 91 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 91 L C 1.947 178.749 176.870 -0.113 0.000 1.105 91 L CA 1.107 55.825 54.840 -0.204 0.000 0.775 91 L CB -0.541 41.350 42.059 -0.279 0.000 0.913 91 L HN 0.401 nan 8.230 nan 0.000 0.440 92 N N -0.504 118.141 118.700 -0.092 0.000 2.398 92 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 92 N C 0.046 175.539 175.510 -0.028 0.000 1.122 92 N CA 0.181 53.201 53.050 -0.050 0.000 0.866 92 N CB 0.413 38.875 38.487 -0.042 0.000 0.970 92 N HN 0.014 nan 8.380 nan 0.000 0.462 93 V N 2.312 122.202 119.914 -0.040 0.000 2.439 93 V HA 0.060 4.180 4.120 -0.000 0.000 0.271 93 V C 1.020 177.137 176.094 0.039 0.000 1.040 93 V CA -0.128 62.166 62.300 -0.008 0.000 1.002 93 V CB 0.793 32.596 31.823 -0.033 0.000 1.000 93 V HN 0.113 nan 8.190 nan 0.000 0.477 94 N N 3.746 122.487 118.700 0.067 0.000 2.314 94 N HA 0.104 4.844 4.740 -0.000 0.000 0.200 94 N C 0.275 175.937 175.510 0.254 0.000 1.135 94 N CA 0.172 53.298 53.050 0.126 0.000 0.835 94 N CB 0.329 38.867 38.487 0.084 0.000 0.989 94 N HN 0.653 nan 8.380 nan 0.000 0.478 95 K N 0.646 121.153 120.400 0.179 0.000 2.123 95 K HA 0.439 4.759 4.320 -0.000 0.000 0.248 95 K C -2.601 174.064 176.600 0.108 0.000 0.969 95 K CA -1.954 54.398 56.287 0.109 0.000 0.882 95 K CB 0.613 33.118 32.500 0.009 0.000 1.080 95 K HN -0.194 nan 8.250 nan 0.000 0.441 96 P HA -0.098 nan 4.420 nan 0.000 0.261 96 P C -0.787 176.529 177.300 0.028 0.000 1.173 96 P CA 0.363 63.412 63.100 -0.085 0.000 0.760 96 P CB 0.247 31.733 31.700 -0.357 0.000 0.783 97 T N 1.477 116.101 114.554 0.116 0.000 2.824 97 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 97 T C -0.456 174.428 174.700 0.306 0.000 0.993 97 T CA -0.767 61.440 62.100 0.178 0.000 0.967 97 T CB 0.813 69.700 68.868 0.031 0.000 0.960 97 T HN 0.073 nan 8.240 nan 0.000 0.441 98 I N 2.043 122.809 120.570 0.327 0.000 2.466 98 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 98 I C 0.083 176.220 176.117 0.033 0.000 1.026 98 I CA -1.157 60.250 61.300 0.179 0.000 1.078 98 I CB 1.391 39.419 38.000 0.047 0.000 1.249 98 I HN 0.966 nan 8.210 nan 0.000 0.429 99 A N 4.983 127.644 122.820 -0.265 0.000 2.260 99 A HA 0.789 5.109 4.320 -0.000 0.000 0.308 99 A C 0.114 177.523 177.584 -0.292 0.000 1.254 99 A CA -0.517 51.163 52.037 -0.596 0.000 0.874 99 A CB 0.828 19.191 19.000 -1.062 0.000 1.153 99 A HN 0.850 nan 8.150 nan 0.000 0.527 100 A N 3.161 125.916 122.820 -0.107 0.000 2.412 100 A HA 0.561 4.881 4.320 -0.000 0.000 0.334 100 A C -0.414 177.196 177.584 0.043 0.000 1.419 100 A CA -0.347 51.690 52.037 0.001 0.000 0.930 100 A CB 0.007 19.045 19.000 0.063 0.000 1.149 100 A HN 0.868 nan 8.150 nan 0.000 0.515 101 V N 3.583 123.379 119.914 -0.196 0.000 2.348 101 V HA 0.309 4.429 4.120 -0.000 0.000 0.270 101 V C -0.280 175.759 176.094 -0.092 0.000 1.037 101 V CA -0.335 61.771 62.300 -0.324 0.000 0.872 101 V CB 0.969 32.418 31.823 -0.624 0.000 1.002 101 V HN 0.873 nan 8.190 nan 0.000 0.464 102 D N 2.661 123.058 120.400 -0.006 0.000 2.423 102 D HA 0.681 5.321 4.640 -0.000 0.000 0.235 102 D C 0.628 176.885 176.300 -0.071 0.000 1.011 102 D CA 0.980 54.968 54.000 -0.021 0.000 0.963 102 D CB 2.351 43.184 40.800 0.055 0.000 1.349 102 D HN 0.730 nan 8.370 nan 0.000 0.508 103 G N 0.412 109.144 108.800 -0.113 0.000 2.583 103 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 103 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 103 G C -0.511 174.204 174.900 -0.309 0.000 1.203 103 G CA 0.433 45.440 45.100 -0.155 0.000 0.987 103 G HN 0.467 nan 8.290 nan 0.000 0.554 104 Y N 1.260 121.539 120.300 -0.033 0.000 2.323 104 Y HA 0.583 5.133 4.550 -0.000 0.000 0.331 104 Y C 0.852 176.681 175.900 -0.118 0.000 1.092 104 Y CA 0.174 58.216 58.100 -0.097 0.000 1.150 104 Y CB 2.054 40.457 38.460 -0.095 0.000 1.200 104 Y HN 0.915 nan 8.280 nan 0.000 0.472 105 A N 5.713 128.465 122.820 -0.112 0.000 2.399 105 A HA 0.678 4.998 4.320 -0.000 0.000 0.327 105 A C -0.891 176.740 177.584 0.078 0.000 1.367 105 A CA -0.461 51.520 52.037 -0.093 0.000 0.842 105 A CB -0.446 18.160 19.000 -0.656 0.000 1.142 105 A HN 0.740 nan 8.150 nan 0.000 0.495 106 I N 2.309 122.988 120.570 0.183 0.000 2.433 106 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 106 I C 1.192 177.468 176.117 0.266 0.000 1.001 106 I CA 0.073 61.499 61.300 0.210 0.000 1.119 106 I CB 1.788 39.800 38.000 0.021 0.000 1.289 106 I HN 0.922 nan 8.210 nan 0.000 0.438 107 G N 5.516 114.528 108.800 0.354 0.000 2.596 107 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.304 107 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.304 107 G C 0.838 175.957 174.900 0.365 0.000 1.189 107 G CA 0.647 45.956 45.100 0.349 0.000 0.986 107 G HN 0.561 nan 8.290 nan 0.000 0.548 108 M N 1.214 121.043 119.600 0.382 0.000 2.195 108 M HA -0.073 4.407 4.480 -0.000 0.000 0.260 108 M C 2.793 179.427 176.300 0.558 0.000 1.066 108 M CA 2.285 57.852 55.300 0.444 0.000 1.089 108 M CB -0.709 32.119 32.600 0.381 0.000 1.377 108 M HN 0.675 nan 8.290 nan 0.000 0.411 109 G N -0.189 108.933 108.800 0.538 0.000 2.422 109 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 109 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 109 G C 1.256 176.564 174.900 0.681 0.000 1.146 109 G CA 0.387 45.849 45.100 0.603 0.000 0.769 109 G HN 0.367 nan 8.290 nan 0.000 0.547 110 F N 1.508 121.666 119.950 0.346 0.000 2.128 110 F HA 0.037 4.564 4.527 0.000 0.000 0.295 110 F C 2.812 178.793 175.800 0.302 0.000 1.100 110 F CA 1.386 59.580 58.000 0.322 0.000 1.260 110 F CB -0.804 38.366 39.000 0.282 0.000 1.009 110 F HN 0.237 nan 8.300 nan 0.000 0.476 111 Q N -0.922 119.120 119.800 0.404 0.000 2.096 111 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 111 Q C 2.216 178.179 176.000 -0.061 0.000 0.982 111 Q CA 2.163 57.990 55.803 0.039 0.000 0.850 111 Q CB -0.688 27.973 28.738 -0.128 0.000 0.901 111 Q HN 0.449 nan 8.270 nan 0.000 0.422 112 F N 1.161 121.135 119.950 0.040 0.000 2.095 112 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 112 F C 2.136 178.273 175.800 0.561 0.000 1.104 112 F CA 1.378 59.543 58.000 0.274 0.000 1.232 112 F CB -0.533 38.798 39.000 0.552 0.000 0.987 112 F HN 0.020 nan 8.300 nan 0.000 0.475 113 A N 0.411 123.578 122.820 0.578 0.000 1.978 113 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 113 A C 2.247 180.053 177.584 0.370 0.000 1.170 113 A CA 1.701 53.941 52.037 0.339 0.000 0.636 113 A CB -1.262 17.854 19.000 0.194 0.000 0.810 113 A HN 0.495 nan 8.150 nan 0.000 0.448 114 L N -0.681 120.768 121.223 0.376 0.000 2.456 114 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 114 L C 2.029 179.109 176.870 0.349 0.000 1.148 114 L CA 0.329 55.391 54.840 0.370 0.000 0.825 114 L CB -0.307 41.977 42.059 0.376 0.000 0.937 114 L HN 0.367 nan 8.230 nan 0.000 0.450 115 M N -1.284 118.429 119.600 0.189 0.000 2.541 115 M HA 0.101 4.581 4.480 -0.000 0.000 0.252 115 M C 0.407 176.665 176.300 -0.069 0.000 1.125 115 M CA 0.450 55.716 55.300 -0.057 0.000 1.091 115 M CB -0.481 31.938 32.600 -0.303 0.000 1.420 115 M HN -0.077 nan 8.290 nan 0.000 0.486 116 F N 1.422 121.365 119.950 -0.012 0.000 2.382 116 F HA 0.114 4.641 4.527 -0.000 0.000 0.331 116 F C 1.649 177.497 175.800 0.082 0.000 1.121 116 F CA -0.264 57.744 58.000 0.013 0.000 1.183 116 F CB 0.315 39.309 39.000 -0.009 0.000 1.207 116 F HN 0.038 nan 8.300 nan 0.000 0.555 117 D N 0.098 120.649 120.400 0.251 0.000 2.144 117 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 117 D C 0.320 176.738 176.300 0.197 0.000 0.978 117 D CA 1.516 55.645 54.000 0.215 0.000 0.833 117 D CB 0.146 41.087 40.800 0.235 0.000 0.961 117 D HN 0.522 nan 8.370 nan 0.000 0.470 118 Q N -0.635 119.283 119.800 0.197 0.000 2.421 118 Q HA 0.566 4.906 4.340 -0.000 0.000 0.280 118 Q C -0.817 175.241 176.000 0.097 0.000 1.085 118 Q CA -0.656 55.224 55.803 0.129 0.000 0.807 118 Q CB 2.972 31.766 28.738 0.093 0.000 1.405 118 Q HN -0.141 nan 8.270 nan 0.000 0.419 119 R N 1.305 121.832 120.500 0.045 0.000 2.561 119 R HA 0.599 4.939 4.340 -0.000 0.000 0.297 119 R C -1.017 175.266 176.300 -0.027 0.000 0.969 119 R CA -0.448 55.639 56.100 -0.021 0.000 0.879 119 R CB 1.507 31.804 30.300 -0.005 0.000 1.178 119 R HN 0.393 nan 8.270 nan 0.000 0.445 120 L N 4.341 125.532 121.223 -0.053 0.000 2.346 120 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 120 L C -0.065 176.786 176.870 -0.032 0.000 1.007 120 L CA -1.016 53.803 54.840 -0.036 0.000 0.818 120 L CB 1.757 43.794 42.059 -0.037 0.000 1.284 120 L HN 0.652 nan 8.230 nan 0.000 0.424 121 M N 1.180 120.780 119.600 -0.001 0.000 2.690 121 M HA 0.861 5.341 4.480 -0.000 0.000 0.302 121 M C -0.791 175.515 176.300 0.009 0.000 1.234 121 M CA -0.642 54.670 55.300 0.020 0.000 0.853 121 M CB 2.273 34.949 32.600 0.126 0.000 1.748 121 M HN 0.532 nan 8.290 nan 0.000 0.469 122 A N 1.186 124.010 122.820 0.006 0.000 2.351 122 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 122 A C 1.008 178.588 177.584 -0.007 0.000 1.087 122 A CA -0.073 51.965 52.037 0.002 0.000 0.798 122 A CB 0.196 19.199 19.000 0.006 0.000 1.033 122 A HN 1.064 nan 8.150 nan 0.000 0.488 123 S N 0.222 115.917 115.700 -0.008 0.000 2.469 123 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 123 S C 1.118 175.705 174.600 -0.021 0.000 0.998 123 S CA 1.579 59.772 58.200 -0.012 0.000 0.957 123 S CB -0.678 62.516 63.200 -0.010 0.000 0.764 123 S HN 1.099 nan 8.310 nan 0.000 0.514 124 T N -1.095 113.440 114.554 -0.032 0.000 3.092 124 T HA 0.686 5.036 4.350 -0.000 0.000 0.258 124 T C 0.482 175.118 174.700 -0.107 0.000 1.031 124 T CA 0.009 62.077 62.100 -0.053 0.000 0.925 124 T CB 0.139 68.983 68.868 -0.040 0.000 1.036 124 T HN 0.509 nan 8.240 nan 0.000 0.544 125 A N 1.571 124.330 122.820 -0.101 0.000 2.271 125 A HA 0.736 5.056 4.320 -0.000 0.000 0.288 125 A C -0.216 177.270 177.584 -0.163 0.000 1.094 125 A CA -0.797 51.136 52.037 -0.174 0.000 0.828 125 A CB 0.249 19.175 19.000 -0.124 0.000 1.091 125 A HN 0.504 nan 8.150 nan 0.000 0.493 126 N N -1.043 117.490 118.700 -0.278 0.000 2.260 126 N HA 0.583 5.323 4.740 -0.000 0.000 0.293 126 N C -1.693 173.757 175.510 -0.100 0.000 1.058 126 N CA -0.231 52.746 53.050 -0.122 0.000 0.824 126 N CB 1.524 39.899 38.487 -0.187 0.000 1.551 126 N HN 0.444 nan 8.380 nan 0.000 0.475 127 F N 1.070 120.926 119.950 -0.158 0.000 2.422 127 F HA 0.666 5.193 4.527 -0.000 0.000 0.333 127 F C 0.010 175.792 175.800 -0.030 0.000 1.095 127 F CA -0.733 57.092 58.000 -0.290 0.000 1.038 127 F CB 1.282 39.794 39.000 -0.814 0.000 1.156 127 F HN 0.028 nan 8.300 nan 0.000 0.483 128 V N 3.459 123.569 119.914 0.326 0.000 2.851 128 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 128 V C -0.714 175.728 176.094 0.581 0.000 1.129 128 V CA -0.781 61.772 62.300 0.421 0.000 0.932 128 V CB 2.004 34.006 31.823 0.298 0.000 1.024 128 V HN 0.674 nan 8.190 nan 0.000 0.426 129 M N 6.659 126.522 119.600 0.439 0.000 2.634 129 M HA 0.452 4.932 4.480 -0.000 0.000 0.211 129 M C -2.247 174.189 176.300 0.226 0.000 1.019 129 M CA -1.656 53.799 55.300 0.258 0.000 0.834 129 M CB 1.548 34.155 32.600 0.012 0.000 1.376 129 M HN 0.425 nan 8.290 nan 0.000 0.465 130 P HA 0.170 nan 4.420 nan 0.000 0.261 130 P C 0.298 177.809 177.300 0.352 0.000 1.352 130 P CA 0.292 63.598 63.100 0.343 0.000 0.891 130 P CB 0.428 32.386 31.700 0.430 0.000 1.383 131 E N 0.667 120.998 120.200 0.218 0.000 2.065 131 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 131 E C 1.968 178.548 176.600 -0.033 0.000 1.016 131 E CA 1.476 57.850 56.400 -0.043 0.000 0.818 131 E CB -1.019 28.665 29.700 -0.026 0.000 0.749 131 E HN 0.256 nan 8.360 nan 0.000 0.453 132 L N 0.420 121.671 121.223 0.047 0.000 2.083 132 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 132 L C 2.506 179.391 176.870 0.025 0.000 1.083 132 L CA 1.281 56.147 54.840 0.043 0.000 0.752 132 L CB -0.410 41.708 42.059 0.099 0.000 0.899 132 L HN 0.117 nan 8.230 nan 0.000 0.433 133 K N -0.577 119.849 120.400 0.043 0.000 2.152 133 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 133 K C 1.640 178.130 176.600 -0.184 0.000 1.048 133 K CA 1.260 57.513 56.287 -0.058 0.000 0.933 133 K CB 0.008 32.473 32.500 -0.058 0.000 0.721 133 K HN 0.463 nan 8.250 nan 0.000 0.447 134 H N -1.294 117.765 119.070 -0.017 0.000 2.529 134 H HA 0.124 4.680 4.556 -0.000 0.000 0.277 134 H C 0.718 175.977 175.328 -0.114 0.000 1.004 134 H CA 0.643 56.668 56.048 -0.039 0.000 1.167 134 H CB 0.956 30.726 29.762 0.013 0.000 1.445 134 H HN 0.527 nan 8.280 nan 0.000 0.554 135 G N 1.615 110.394 108.800 -0.035 0.000 2.147 135 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 135 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 135 G C -0.094 174.745 174.900 -0.101 0.000 1.005 135 G CA -0.079 44.990 45.100 -0.051 0.000 0.713 135 G HN 0.167 nan 8.290 nan 0.000 0.515 136 I N 1.196 121.653 120.570 -0.189 0.000 2.377 136 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 136 I C 1.320 177.380 176.117 -0.096 0.000 0.987 136 I CA -1.035 60.116 61.300 -0.249 0.000 1.185 136 I CB 0.883 38.476 38.000 -0.678 0.000 1.341 136 I HN 0.171 nan 8.210 nan 0.000 0.455 137 G N 3.990 112.794 108.800 0.006 0.000 2.353 137 G HA2 0.102 4.062 3.960 -0.000 0.000 0.239 137 G HA3 0.102 4.062 3.960 -0.000 0.000 0.239 137 G C 0.350 175.304 174.900 0.090 0.000 1.295 137 G CA -0.158 44.989 45.100 0.078 0.000 0.884 137 G HN 0.800 nan 8.290 nan 0.000 0.537 138 C N 2.478 121.822 119.300 0.073 0.000 2.849 138 C HA 0.369 4.829 4.460 -0.000 0.000 0.271 138 C C 2.383 177.401 174.990 0.046 0.000 1.519 138 C CA 0.076 59.130 59.018 0.058 0.000 1.783 138 C CB -1.497 26.257 27.740 0.024 0.000 2.869 138 C HN 0.897 nan 8.230 nan 0.000 0.527 139 S N -0.251 115.491 115.700 0.070 0.000 2.402 139 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 139 S C 1.578 176.207 174.600 0.048 0.000 1.021 139 S CA 1.689 59.924 58.200 0.057 0.000 0.974 139 S CB -0.381 62.861 63.200 0.069 0.000 0.800 139 S HN 0.414 nan 8.310 nan 0.000 0.484 140 V N 2.251 122.199 119.914 0.056 0.000 2.323 140 V HA 0.030 4.150 4.120 -0.000 0.000 0.244 140 V C 2.977 179.103 176.094 0.054 0.000 1.041 140 V CA 1.762 64.095 62.300 0.055 0.000 1.025 140 V CB -1.652 30.195 31.823 0.041 0.000 0.656 140 V HN 0.634 nan 8.190 nan 0.000 0.451 141 G N -0.334 108.486 108.800 0.034 0.000 2.442 141 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 141 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 141 G C 1.741 176.593 174.900 -0.081 0.000 1.141 141 G CA 1.133 46.210 45.100 -0.038 0.000 0.763 141 G HN 0.600 nan 8.290 nan 0.000 0.554 142 A N 1.181 123.965 122.820 -0.060 0.000 1.873 142 A HA 0.322 4.642 4.320 -0.000 0.000 0.215 142 A C 2.836 180.412 177.584 -0.014 0.000 1.186 142 A CA 2.141 54.129 52.037 -0.081 0.000 0.616 142 A CB -0.832 18.123 19.000 -0.076 0.000 0.823 142 A HN 0.778 nan 8.150 nan 0.000 0.442 143 A N -0.097 122.742 122.820 0.032 0.000 1.908 143 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 143 A C 2.127 179.777 177.584 0.110 0.000 1.181 143 A CA 1.642 53.724 52.037 0.075 0.000 0.627 143 A CB -0.597 18.444 19.000 0.068 0.000 0.818 143 A HN 0.508 nan 8.150 nan 0.000 0.445 144 I N -1.335 119.296 120.570 0.102 0.000 2.233 144 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 144 I C 2.334 178.531 176.117 0.134 0.000 1.093 144 I CA 0.859 62.262 61.300 0.171 0.000 1.380 144 I CB -0.206 37.878 38.000 0.141 0.000 1.067 144 I HN 0.282 nan 8.210 nan 0.000 0.413 145 L N 0.933 122.174 121.223 0.029 0.000 2.156 145 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 145 L C 2.346 179.231 176.870 0.025 0.000 1.095 145 L CA 1.778 56.619 54.840 0.002 0.000 0.770 145 L CB -1.248 40.712 42.059 -0.165 0.000 0.914 145 L HN 0.195 nan 8.230 nan 0.000 0.439 146 G N -1.529 107.285 108.800 0.023 0.000 2.422 146 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 146 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 146 G C 1.597 176.534 174.900 0.062 0.000 1.146 146 G CA 0.797 45.932 45.100 0.060 0.000 0.769 146 G HN 0.426 nan 8.290 nan 0.000 0.547 147 F N 2.512 122.418 119.950 -0.074 0.000 2.128 147 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 147 F C 2.998 178.642 175.800 -0.259 0.000 1.100 147 F CA 2.297 60.192 58.000 -0.175 0.000 1.260 147 F CB -0.410 38.427 39.000 -0.271 0.000 1.009 147 F HN 0.199 nan 8.300 nan 0.000 0.476 148 T N -3.039 111.404 114.554 -0.186 0.000 2.851 148 T HA -0.113 4.237 4.350 -0.000 0.000 0.262 148 T C 1.237 175.687 174.700 -0.417 0.000 1.043 148 T CA 1.810 63.739 62.100 -0.285 0.000 1.140 148 T CB -0.574 68.323 68.868 0.050 0.000 0.872 148 T HN 0.448 nan 8.240 nan 0.000 0.446 149 H N 0.655 119.648 119.070 -0.130 0.000 2.923 149 H HA 0.549 5.105 4.556 -0.000 0.000 0.268 149 H C 1.077 176.359 175.328 -0.075 0.000 1.148 149 H CA 0.117 56.111 56.048 -0.090 0.000 1.146 149 H CB 0.744 30.466 29.762 -0.066 0.000 1.607 149 H HN 0.761 nan 8.280 nan 0.000 0.566 150 G N 0.135 108.926 108.800 -0.015 0.000 2.781 150 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.683 150 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.683 150 G C 0.307 175.256 174.900 0.081 0.000 1.390 150 G CA -0.114 45.000 45.100 0.025 0.000 0.850 150 G HN 0.249 nan 8.290 nan 0.000 0.557 151 F N 1.591 121.525 119.950 -0.027 0.000 2.113 151 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 151 F C 2.937 178.727 175.800 -0.018 0.000 1.103 151 F CA 2.863 60.850 58.000 -0.021 0.000 1.248 151 F CB -0.307 38.688 39.000 -0.009 0.000 0.999 151 F HN 0.850 nan 8.300 nan 0.000 0.475 152 S N -1.486 114.247 115.700 0.054 0.000 2.387 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 152 S C 1.958 176.513 174.600 -0.074 0.000 1.026 152 S CA 1.486 59.667 58.200 -0.032 0.000 0.972 152 S CB -1.142 62.116 63.200 0.096 0.000 0.814 152 S HN 0.408 nan 8.310 nan 0.000 0.477 153 T N 2.828 117.364 114.554 -0.029 0.000 2.746 153 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 153 T C 1.816 176.384 174.700 -0.220 0.000 1.039 153 T CA 1.560 63.627 62.100 -0.056 0.000 1.142 153 T CB -0.438 68.436 68.868 0.010 0.000 0.866 153 T HN 0.354 nan 8.240 nan 0.000 0.444 154 M N 1.235 120.695 119.600 -0.232 0.000 2.080 154 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 154 M C 2.212 178.253 176.300 -0.431 0.000 1.068 154 M CA 1.772 56.884 55.300 -0.312 0.000 1.109 154 M CB -0.771 31.672 32.600 -0.261 0.000 1.342 154 M HN 0.290 nan 8.290 nan 0.000 0.405 155 Q N -0.124 119.360 119.800 -0.528 0.000 2.077 155 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 155 Q C 2.003 177.786 176.000 -0.362 0.000 0.989 155 Q CA 2.375 57.815 55.803 -0.606 0.000 0.853 155 Q CB -0.270 28.216 28.738 -0.419 0.000 0.907 155 Q HN 0.644 nan 8.270 nan 0.000 0.418 156 E N 0.370 120.468 120.200 -0.171 0.000 2.058 156 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 156 E C 1.890 178.458 176.600 -0.052 0.000 0.997 156 E CA 1.137 57.523 56.400 -0.022 0.000 0.801 156 E CB -0.049 29.691 29.700 0.067 0.000 0.746 156 E HN 0.326 nan 8.360 nan 0.000 0.450 157 I N 1.148 121.607 120.570 -0.185 0.000 2.202 157 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 157 I C 2.575 178.626 176.117 -0.110 0.000 1.091 157 I CA 1.028 62.230 61.300 -0.163 0.000 1.368 157 I CB -0.312 37.513 38.000 -0.292 0.000 1.058 157 I HN 0.312 nan 8.210 nan 0.000 0.410 158 I N -2.358 118.068 120.570 -0.239 0.000 2.676 158 I HA -0.207 3.963 4.170 -0.000 0.000 0.259 158 I C 1.971 178.047 176.117 -0.069 0.000 1.194 158 I CA 1.448 62.622 61.300 -0.209 0.000 1.473 158 I CB -0.380 37.420 38.000 -0.332 0.000 1.096 158 I HN 0.078 nan 8.210 nan 0.000 0.443 159 Y N 1.324 121.608 120.300 -0.026 0.000 2.503 159 Y HA 0.183 4.733 4.550 -0.000 0.000 0.278 159 Y C 2.459 178.366 175.900 0.013 0.000 1.111 159 Y CA 0.314 58.408 58.100 -0.011 0.000 1.270 159 Y CB -0.494 37.951 38.460 -0.024 0.000 1.063 159 Y HN 0.279 nan 8.280 nan 0.000 0.548 160 Q N -1.584 118.315 119.800 0.165 0.000 2.302 160 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 160 Q C 0.770 176.843 176.000 0.122 0.000 0.936 160 Q CA 0.835 56.716 55.803 0.129 0.000 0.886 160 Q CB 0.142 28.955 28.738 0.125 0.000 0.986 160 Q HN 0.345 nan 8.270 nan 0.000 0.487 161 C N 2.318 121.694 119.300 0.126 0.000 4.235 161 C HA -0.179 4.281 4.460 -0.000 0.000 0.301 161 C C 0.137 175.222 174.990 0.158 0.000 1.409 161 C CA 0.274 59.381 59.018 0.148 0.000 2.024 161 C CB -2.725 25.100 27.740 0.143 0.000 1.286 161 C HN 0.494 nan 8.230 nan 0.000 0.746 162 Q N -0.145 119.752 119.800 0.161 0.000 2.205 162 Q HA 0.509 4.849 4.340 -0.000 0.000 0.249 162 Q C 0.365 176.479 176.000 0.191 0.000 0.948 162 Q CA -0.193 55.706 55.803 0.160 0.000 0.895 162 Q CB 1.257 30.084 28.738 0.148 0.000 1.249 162 Q HN 0.447 nan 8.270 nan 0.000 0.458 163 S N 1.419 117.227 115.700 0.180 0.000 2.481 163 S HA 0.253 4.723 4.470 -0.000 0.000 0.276 163 S C -0.551 174.153 174.600 0.173 0.000 1.247 163 S CA -0.498 57.822 58.200 0.200 0.000 1.053 163 S CB -0.108 63.215 63.200 0.205 0.000 0.925 163 S HN 0.324 nan 8.310 nan 0.000 0.491 164 L N 5.765 127.100 121.223 0.186 0.000 2.259 164 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 164 L C 0.302 177.242 176.870 0.117 0.000 1.051 164 L CA -1.022 53.915 54.840 0.162 0.000 0.824 164 L CB 0.537 42.707 42.059 0.185 0.000 1.206 164 L HN 0.615 nan 8.230 nan 0.000 0.429 165 D N 2.554 122.997 120.400 0.072 0.000 2.433 165 D HA 0.237 4.877 4.640 -0.000 0.000 0.255 165 D C 1.095 177.407 176.300 0.019 0.000 1.226 165 D CA -0.217 53.805 54.000 0.036 0.000 1.015 165 D CB 1.030 41.841 40.800 0.018 0.000 1.091 165 D HN 0.369 nan 8.370 nan 0.000 0.527 166 A N 0.097 122.920 122.820 0.005 0.000 1.859 166 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 166 A C -0.333 177.232 177.584 -0.033 0.000 1.198 166 A CA 1.979 54.011 52.037 -0.010 0.000 0.629 166 A CB -1.977 17.017 19.000 -0.010 0.000 0.830 166 A HN 0.597 nan 8.150 nan 0.000 0.446 167 P HA -0.172 nan 4.420 nan 0.000 0.216 167 P C 1.641 178.896 177.300 -0.075 0.000 1.150 167 P CA 1.680 64.752 63.100 -0.047 0.000 0.843 167 P CB -0.068 31.608 31.700 -0.039 0.000 0.787 168 R N -0.687 119.773 120.500 -0.067 0.000 2.090 168 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 168 R C 1.994 178.243 176.300 -0.086 0.000 1.110 168 R CA 1.530 57.565 56.100 -0.108 0.000 0.973 168 R CB -1.339 28.946 30.300 -0.025 0.000 0.869 168 R HN 0.148 nan 8.270 nan 0.000 0.440 169 C N -1.008 118.259 119.300 -0.054 0.000 2.440 169 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 169 C C 2.533 177.463 174.990 -0.100 0.000 1.295 169 C CA 0.491 59.436 59.018 -0.121 0.000 1.738 169 C CB -0.686 26.874 27.740 -0.301 0.000 1.987 169 C HN 0.299 nan 8.230 nan 0.000 0.492 170 V N 1.458 121.321 119.914 -0.085 0.000 2.295 170 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 170 V C 2.199 178.259 176.094 -0.057 0.000 1.049 170 V CA 2.663 64.926 62.300 -0.061 0.000 1.024 170 V CB -0.825 30.967 31.823 -0.053 0.000 0.648 170 V HN 0.582 nan 8.190 nan 0.000 0.447 171 D N -1.195 119.141 120.400 -0.107 0.000 2.144 171 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 171 D C 1.862 178.083 176.300 -0.132 0.000 0.984 171 D CA 1.338 55.247 54.000 -0.151 0.000 0.834 171 D CB -0.153 40.501 40.800 -0.243 0.000 0.955 171 D HN 0.511 nan 8.370 nan 0.000 0.465 172 Y N 0.523 120.791 120.300 -0.053 0.000 2.561 172 Y HA 0.215 4.765 4.550 -0.000 0.000 0.291 172 Y C 0.689 176.589 175.900 0.000 0.000 1.141 172 Y CA 0.610 58.679 58.100 -0.051 0.000 1.303 172 Y CB -0.024 38.360 38.460 -0.126 0.000 1.015 172 Y HN -0.057 nan 8.280 nan 0.000 0.547 173 R N -0.682 119.895 120.500 0.128 0.000 3.531 173 R HA -0.233 4.107 4.340 -0.000 0.000 0.280 173 R C 0.650 177.068 176.300 0.198 0.000 1.130 173 R CA 0.553 56.731 56.100 0.131 0.000 0.757 173 R CB -2.256 28.136 30.300 0.152 0.000 1.218 173 R HN 0.373 nan 8.270 nan 0.000 0.454 174 L N -0.028 121.183 121.223 -0.019 0.000 2.341 174 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 174 L C 1.182 177.938 176.870 -0.191 0.000 1.115 174 L CA 0.798 55.514 54.840 -0.208 0.000 0.820 174 L CB 0.271 41.990 42.059 -0.566 0.000 0.944 174 L HN 0.221 nan 8.230 nan 0.000 0.452 175 V N -5.259 114.568 119.914 -0.145 0.000 3.130 175 V HA 0.383 4.503 4.120 -0.000 0.000 0.310 175 V C -0.190 175.886 176.094 -0.030 0.000 1.158 175 V CA -0.836 61.402 62.300 -0.102 0.000 1.029 175 V CB 1.867 33.608 31.823 -0.137 0.000 1.057 175 V HN 0.033 nan 8.190 nan 0.000 0.436 176 N N 0.105 118.799 118.700 -0.010 0.000 2.368 176 N HA 0.251 4.991 4.740 -0.000 0.000 0.178 176 N C -0.027 175.482 175.510 -0.001 0.000 1.076 176 N CA 0.081 53.135 53.050 0.007 0.000 0.889 176 N CB 0.371 38.873 38.487 0.024 0.000 1.040 176 N HN 0.780 nan 8.380 nan 0.000 0.463 177 Q N 0.183 119.976 119.800 -0.011 0.000 2.391 177 Q HA 0.479 4.819 4.340 -0.000 0.000 0.279 177 Q C -1.743 174.247 176.000 -0.016 0.000 1.028 177 Q CA -0.673 55.123 55.803 -0.012 0.000 0.836 177 Q CB 3.318 32.050 28.738 -0.009 0.000 1.414 177 Q HN -0.154 nan 8.270 nan 0.000 0.397 178 V N 1.935 121.840 119.914 -0.015 0.000 2.487 178 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 178 V C -0.238 175.850 176.094 -0.010 0.000 1.028 178 V CA -0.612 61.680 62.300 -0.013 0.000 0.860 178 V CB 1.531 33.346 31.823 -0.015 0.000 0.991 178 V HN 0.631 nan 8.190 nan 0.000 0.427 179 V N 0.981 120.889 119.914 -0.009 0.000 3.167 179 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 179 V C -0.467 175.624 176.094 -0.004 0.000 1.207 179 V CA -1.027 61.269 62.300 -0.008 0.000 1.059 179 V CB 2.135 33.951 31.823 -0.012 0.000 1.079 179 V HN 0.648 nan 8.190 nan 0.000 0.446 180 E N 0.720 120.918 120.200 -0.003 0.000 2.383 180 E HA 0.268 4.618 4.350 -0.000 0.000 0.264 180 E C 1.305 177.911 176.600 0.010 0.000 1.050 180 E CA 0.463 56.864 56.400 0.002 0.000 0.896 180 E CB 1.467 31.168 29.700 0.002 0.000 0.982 180 E HN 0.777 nan 8.360 nan 0.000 0.424 181 S N 1.697 117.408 115.700 0.019 0.000 2.380 181 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 181 S C 1.846 176.474 174.600 0.047 0.000 1.043 181 S CA 1.964 60.189 58.200 0.043 0.000 1.038 181 S CB -0.220 63.005 63.200 0.042 0.000 0.872 181 S HN 0.666 nan 8.310 nan 0.000 0.456 182 S N 1.276 116.995 115.700 0.030 0.000 2.474 182 S HA 0.196 4.666 4.470 -0.000 0.000 0.235 182 S C 1.512 176.115 174.600 0.005 0.000 0.997 182 S CA 0.644 58.859 58.200 0.025 0.000 0.949 182 S CB -0.213 62.998 63.200 0.019 0.000 0.766 182 S HN 0.539 nan 8.310 nan 0.000 0.517 183 A N 0.319 123.136 122.820 -0.004 0.000 2.390 183 A HA 0.543 4.863 4.320 -0.000 0.000 0.232 183 A C 1.685 179.244 177.584 -0.042 0.000 1.233 183 A CA -0.058 51.967 52.037 -0.020 0.000 0.907 183 A CB -0.312 18.680 19.000 -0.013 0.000 0.967 183 A HN 0.421 nan 8.150 nan 0.000 0.512 184 L N -0.468 120.729 121.223 -0.043 0.000 2.027 184 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 184 L C 2.095 178.863 176.870 -0.169 0.000 1.074 184 L CA 1.992 56.792 54.840 -0.068 0.000 0.745 184 L CB -0.463 41.592 42.059 -0.007 0.000 0.898 184 L HN 0.344 nan 8.230 nan 0.000 0.433 185 L N -0.520 120.523 121.223 -0.301 0.000 2.056 185 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 185 L C 2.045 178.772 176.870 -0.238 0.000 1.078 185 L CA 1.834 56.392 54.840 -0.470 0.000 0.749 185 L CB -1.053 40.602 42.059 -0.673 0.000 0.901 185 L HN 0.299 nan 8.230 nan 0.000 0.433 186 D N -0.150 120.162 120.400 -0.146 0.000 2.117 186 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 186 D C 2.177 178.442 176.300 -0.057 0.000 0.987 186 D CA 1.471 55.425 54.000 -0.076 0.000 0.829 186 D CB -0.038 40.735 40.800 -0.044 0.000 0.961 186 D HN 0.495 nan 8.370 nan 0.000 0.460 187 A N 0.849 123.632 122.820 -0.062 0.000 1.933 187 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 187 A C 2.276 179.829 177.584 -0.052 0.000 1.175 187 A CA 2.030 54.041 52.037 -0.043 0.000 0.628 187 A CB -0.500 18.478 19.000 -0.037 0.000 0.814 187 A HN 0.236 nan 8.150 nan 0.000 0.444 188 A N 0.039 122.808 122.820 -0.084 0.000 1.872 188 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 188 A C 2.083 179.611 177.584 -0.093 0.000 1.187 188 A CA 1.367 53.353 52.037 -0.086 0.000 0.614 188 A CB -0.588 18.344 19.000 -0.113 0.000 0.826 188 A HN 0.469 nan 8.150 nan 0.000 0.442 189 I N -0.231 120.273 120.570 -0.110 0.000 2.208 189 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 189 I C 2.589 178.648 176.117 -0.096 0.000 1.097 189 I CA 1.743 62.960 61.300 -0.138 0.000 1.363 189 I CB -0.694 37.249 38.000 -0.094 0.000 1.051 189 I HN 0.254 nan 8.210 nan 0.000 0.413 190 T N -0.036 114.524 114.554 0.010 0.000 2.652 190 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 190 T C 1.936 176.651 174.700 0.025 0.000 1.039 190 T CA 1.258 63.402 62.100 0.074 0.000 1.153 190 T CB -0.206 68.682 68.868 0.034 0.000 0.863 190 T HN 0.265 nan 8.240 nan 0.000 0.428 191 Q N 0.637 120.422 119.800 -0.024 0.000 2.135 191 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 191 Q C 2.624 178.568 176.000 -0.093 0.000 0.981 191 Q CA 1.622 57.400 55.803 -0.042 0.000 0.856 191 Q CB -0.841 27.878 28.738 -0.032 0.000 0.902 191 Q HN 0.591 nan 8.270 nan 0.000 0.425 192 A N 0.355 123.099 122.820 -0.127 0.000 1.930 192 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 192 A C 1.846 179.292 177.584 -0.231 0.000 1.175 192 A CA 1.316 53.239 52.037 -0.190 0.000 0.627 192 A CB -0.630 18.243 19.000 -0.212 0.000 0.815 192 A HN 0.361 nan 8.150 nan 0.000 0.443 193 H N -0.535 118.465 119.070 -0.116 0.000 2.353 193 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 193 H C 2.350 177.576 175.328 -0.170 0.000 1.090 193 H CA 1.767 57.744 56.048 -0.119 0.000 1.327 193 H CB -0.546 29.168 29.762 -0.079 0.000 1.383 193 H HN 0.277 nan 8.280 nan 0.000 0.508 194 V N 1.182 121.064 119.914 -0.053 0.000 2.295 194 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 194 V C 2.652 178.434 176.094 -0.521 0.000 1.049 194 V CA 1.828 64.028 62.300 -0.167 0.000 1.024 194 V CB -0.491 31.273 31.823 -0.099 0.000 0.648 194 V HN 0.334 nan 8.190 nan 0.000 0.447 195 M N -0.445 118.797 119.600 -0.598 0.000 2.254 195 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 195 M C 2.276 178.112 176.300 -0.774 0.000 1.066 195 M CA 1.611 56.313 55.300 -0.997 0.000 1.123 195 M CB -0.483 31.796 32.600 -0.535 0.000 1.388 195 M HN 0.392 nan 8.290 nan 0.000 0.425 196 A N 0.396 122.953 122.820 -0.438 0.000 2.019 196 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 196 A C 2.246 179.720 177.584 -0.182 0.000 1.164 196 A CA 1.918 53.788 52.037 -0.278 0.000 0.644 196 A CB -0.731 18.177 19.000 -0.154 0.000 0.805 196 A HN 0.579 nan 8.150 nan 0.000 0.449 197 S N -1.464 114.127 115.700 -0.183 0.000 2.489 197 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 197 S C 0.324 174.977 174.600 0.088 0.000 0.995 197 S CA -0.264 57.912 58.200 -0.040 0.000 0.934 197 S CB -0.525 62.669 63.200 -0.010 0.000 0.771 197 S HN 0.364 nan 8.310 nan 0.000 0.522 198 Y N 3.436 123.720 120.300 -0.027 0.000 2.620 198 Y HA 0.376 4.926 4.550 -0.000 0.000 0.330 198 Y C -2.236 173.682 175.900 0.030 0.000 1.186 198 Y CA -3.202 54.908 58.100 0.017 0.000 1.467 198 Y CB -1.080 37.414 38.460 0.057 0.000 1.262 198 Y HN 0.137 nan 8.280 nan 0.000 0.550 199 P HA -0.017 nan 4.420 nan 0.000 0.261 199 P C 0.195 177.599 177.300 0.173 0.000 1.173 199 P CA 0.578 63.763 63.100 0.141 0.000 0.760 199 P CB 0.798 32.560 31.700 0.103 0.000 0.783 200 A N 3.045 125.943 122.820 0.131 0.000 1.898 200 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 200 A C 2.373 180.064 177.584 0.179 0.000 1.181 200 A CA 1.898 54.026 52.037 0.152 0.000 0.620 200 A CB -1.190 17.863 19.000 0.089 0.000 0.819 200 A HN 0.497 nan 8.150 nan 0.000 0.442 201 S N -0.507 115.265 115.700 0.121 0.000 2.348 201 S HA -0.068 4.402 4.470 -0.000 0.000 0.221 201 S C 2.320 176.977 174.600 0.094 0.000 1.033 201 S CA 1.377 59.633 58.200 0.093 0.000 1.010 201 S CB -0.426 62.810 63.200 0.061 0.000 0.891 201 S HN 0.786 nan 8.310 nan 0.000 0.442 202 A N 0.290 123.169 122.820 0.099 0.000 1.902 202 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 202 A C 1.922 179.557 177.584 0.086 0.000 1.181 202 A CA 1.472 53.552 52.037 0.072 0.000 0.623 202 A CB -0.873 18.163 19.000 0.061 0.000 0.818 202 A HN 0.562 nan 8.150 nan 0.000 0.443 203 F N 0.462 120.448 119.950 0.060 0.000 2.075 203 F HA -0.166 4.361 4.527 0.000 0.000 0.297 203 F C 2.030 177.867 175.800 0.062 0.000 1.113 203 F CA 1.880 59.931 58.000 0.084 0.000 1.218 203 F CB -0.194 38.886 39.000 0.134 0.000 0.984 203 F HN 0.178 nan 8.300 nan 0.000 0.472 204 I N 0.369 121.048 120.570 0.182 0.000 2.179 204 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 204 I C 2.071 178.165 176.117 -0.038 0.000 1.088 204 I CA 1.395 62.750 61.300 0.093 0.000 1.357 204 I CB -0.570 37.510 38.000 0.133 0.000 1.051 204 I HN 0.215 nan 8.210 nan 0.000 0.409 205 N N 0.184 118.869 118.700 -0.024 0.000 2.188 205 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 205 N C 1.814 177.275 175.510 -0.082 0.000 1.018 205 N CA 1.708 54.735 53.050 -0.039 0.000 0.858 205 N CB -0.440 38.038 38.487 -0.015 0.000 0.989 205 N HN 0.328 nan 8.380 nan 0.000 0.426 206 T N 1.058 115.531 114.554 -0.135 0.000 2.737 206 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 206 T C 1.925 176.499 174.700 -0.211 0.000 1.038 206 T CA 1.076 63.077 62.100 -0.165 0.000 1.144 206 T CB 0.006 68.759 68.868 -0.192 0.000 0.866 206 T HN 0.290 nan 8.240 nan 0.000 0.434 207 K N 0.983 121.164 120.400 -0.364 0.000 2.057 207 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 207 K C 2.502 179.028 176.600 -0.122 0.000 1.049 207 K CA 1.217 57.319 56.287 -0.307 0.000 0.931 207 K CB -0.079 32.150 32.500 -0.453 0.000 0.714 207 K HN 0.112 nan 8.250 nan 0.000 0.440 208 R N 0.156 120.600 120.500 -0.094 0.000 2.083 208 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 208 R C 2.118 178.404 176.300 -0.023 0.000 1.137 208 R CA 1.693 57.769 56.100 -0.039 0.000 0.951 208 R CB -0.398 29.884 30.300 -0.029 0.000 0.851 208 R HN 0.313 nan 8.270 nan 0.000 0.434 209 A N -0.087 122.712 122.820 -0.036 0.000 1.933 209 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 209 A C 2.279 179.865 177.584 0.003 0.000 1.175 209 A CA 1.561 53.586 52.037 -0.019 0.000 0.628 209 A CB -0.518 18.464 19.000 -0.031 0.000 0.814 209 A HN 0.241 nan 8.150 nan 0.000 0.444 210 V N 0.735 120.645 119.914 -0.006 0.000 2.295 210 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 210 V C 2.114 178.276 176.094 0.114 0.000 1.049 210 V CA 2.273 64.593 62.300 0.034 0.000 1.024 210 V CB -0.829 30.993 31.823 -0.001 0.000 0.648 210 V HN 0.558 nan 8.190 nan 0.000 0.447 211 N N -0.430 118.328 118.700 0.096 0.000 2.446 211 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 211 N C 1.680 177.268 175.510 0.130 0.000 1.054 211 N CA 0.615 53.754 53.050 0.149 0.000 0.905 211 N CB -0.219 38.309 38.487 0.068 0.000 0.973 211 N HN 0.507 nan 8.380 nan 0.000 0.448 212 K N 1.470 121.919 120.400 0.082 0.000 2.020 212 K HA -0.095 4.225 4.320 -0.000 0.000 0.212 212 K C -0.953 175.702 176.600 0.090 0.000 1.050 212 K CA 1.431 57.753 56.287 0.059 0.000 0.929 212 K CB -0.666 31.849 32.500 0.024 0.000 0.714 212 K HN 0.117 nan 8.250 nan 0.000 0.443 213 P HA -0.159 nan 4.420 nan 0.000 0.222 213 P C 1.267 178.570 177.300 0.006 0.000 1.147 213 P CA 0.931 64.118 63.100 0.146 0.000 0.790 213 P CB -0.114 31.730 31.700 0.240 0.000 0.780 214 F N 0.920 120.718 119.950 -0.253 0.000 2.163 214 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 214 F C 2.249 177.848 175.800 -0.336 0.000 1.094 214 F CA 0.329 57.939 58.000 -0.649 0.000 1.290 214 F CB -1.085 37.752 39.000 -0.270 0.000 1.017 214 F HN -0.247 nan 8.300 nan 0.000 0.483 215 I N -0.711 119.875 120.570 0.027 0.000 2.226 215 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 215 I C 2.463 178.588 176.117 0.013 0.000 1.100 215 I CA 1.751 63.032 61.300 -0.031 0.000 1.374 215 I CB -0.635 37.359 38.000 -0.010 0.000 1.057 215 I HN 0.127 nan 8.210 nan 0.000 0.413 216 H N 0.915 119.957 119.070 -0.046 0.000 2.353 216 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 216 H C 2.096 177.395 175.328 -0.047 0.000 1.090 216 H CA 1.482 57.509 56.048 -0.036 0.000 1.327 216 H CB -0.062 29.691 29.762 -0.016 0.000 1.383 216 H HN 0.155 nan 8.280 nan 0.000 0.508 217 L N 0.251 121.435 121.223 -0.065 0.000 2.012 217 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 217 L C 2.073 178.884 176.870 -0.098 0.000 1.073 217 L CA 1.769 56.534 54.840 -0.124 0.000 0.748 217 L CB -0.758 41.134 42.059 -0.277 0.000 0.891 217 L HN 0.429 nan 8.230 nan 0.000 0.431 218 L N -0.250 120.934 121.223 -0.064 0.000 2.083 218 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 218 L C 2.545 179.367 176.870 -0.080 0.000 1.083 218 L CA 1.221 56.034 54.840 -0.045 0.000 0.752 218 L CB -0.451 41.576 42.059 -0.053 0.000 0.899 218 L HN 0.295 nan 8.230 nan 0.000 0.433 219 E N 0.325 120.455 120.200 -0.116 0.000 2.072 219 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 219 E C 2.197 178.707 176.600 -0.150 0.000 0.985 219 E CA 1.306 57.628 56.400 -0.128 0.000 0.801 219 E CB -0.009 29.610 29.700 -0.135 0.000 0.750 219 E HN 0.427 nan 8.360 nan 0.000 0.452 220 Q N -0.805 118.866 119.800 -0.215 0.000 2.084 220 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 220 Q C 2.122 178.070 176.000 -0.086 0.000 0.978 220 Q CA 1.946 57.647 55.803 -0.170 0.000 0.844 220 Q CB -0.146 28.473 28.738 -0.199 0.000 0.898 220 Q HN 0.251 nan 8.270 nan 0.000 0.426 221 T N 0.669 115.183 114.554 -0.068 0.000 2.777 221 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 221 T C 1.642 176.320 174.700 -0.036 0.000 1.040 221 T CA 1.095 63.177 62.100 -0.030 0.000 1.141 221 T CB -0.177 68.687 68.868 -0.007 0.000 0.868 221 T HN 0.273 nan 8.240 nan 0.000 0.444 222 R N 1.158 121.623 120.500 -0.059 0.000 2.097 222 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 222 R C 1.807 178.082 176.300 -0.041 0.000 1.135 222 R CA 2.249 58.308 56.100 -0.068 0.000 0.934 222 R CB -0.405 29.846 30.300 -0.081 0.000 0.846 222 R HN 0.299 nan 8.270 nan 0.000 0.431 223 D N -0.068 120.306 120.400 -0.042 0.000 2.117 223 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 223 D C 1.736 178.033 176.300 -0.005 0.000 0.982 223 D CA 1.503 55.488 54.000 -0.025 0.000 0.828 223 D CB -0.293 40.486 40.800 -0.036 0.000 0.967 223 D HN 0.428 nan 8.370 nan 0.000 0.464 224 A N 0.557 123.373 122.820 -0.007 0.000 1.897 224 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 224 A C 2.437 180.040 177.584 0.032 0.000 1.181 224 A CA 1.577 53.620 52.037 0.009 0.000 0.620 224 A CB -0.485 18.518 19.000 0.005 0.000 0.821 224 A HN 0.142 nan 8.150 nan 0.000 0.443 225 S N 0.082 115.805 115.700 0.039 0.000 2.356 225 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 225 S C 1.887 176.574 174.600 0.145 0.000 1.032 225 S CA 1.562 59.814 58.200 0.087 0.000 1.005 225 S CB -0.279 62.955 63.200 0.057 0.000 0.867 225 S HN 0.598 nan 8.310 nan 0.000 0.449 226 K N 1.211 121.665 120.400 0.089 0.000 2.211 226 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 226 K C 1.266 177.946 176.600 0.133 0.000 1.047 226 K CA 1.157 57.506 56.287 0.104 0.000 0.935 226 K CB -0.155 32.372 32.500 0.044 0.000 0.728 226 K HN 0.326 nan 8.250 nan 0.000 0.452 227 A N 0.697 123.573 122.820 0.094 0.000 2.610 227 A HA 0.174 4.494 4.320 -0.000 0.000 0.286 227 A C 1.480 179.086 177.584 0.036 0.000 1.306 227 A CA -0.261 51.816 52.037 0.066 0.000 0.942 227 A CB 0.184 19.205 19.000 0.035 0.000 1.112 227 A HN -0.019 nan 8.150 nan 0.000 0.527 228 V N -0.057 119.885 119.914 0.047 0.000 2.379 228 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 228 V C 1.247 177.196 176.094 -0.241 0.000 1.044 228 V CA 1.684 63.908 62.300 -0.127 0.000 1.036 228 V CB -0.603 31.099 31.823 -0.202 0.000 0.664 228 V HN 0.750 nan 8.190 nan 0.000 0.453 229 H N 0.000 119.093 119.070 0.038 0.000 2.539 229 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 229 H CA 0.000 56.068 56.048 0.033 0.000 1.023 229 H CB 0.000 29.788 29.762 0.044 0.000 1.292 229 H HN 0.000 nan 8.280 nan 0.000 0.496