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 1jdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAD YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 1.099 122.318 121.223 -0.005 0.000 2.928 2 L HA 0.387 4.727 4.340 -0.000 0.000 0.318 2 L C 0.475 177.348 176.870 0.005 0.000 1.305 2 L CA -0.410 54.429 54.840 -0.001 0.000 0.756 2 L CB 0.824 42.881 42.059 -0.003 0.000 1.155 2 L HN -0.003 nan 8.230 nan 0.000 0.561 3 E N 0.536 120.740 120.200 0.005 0.000 2.136 3 E HA -0.315 4.035 4.350 -0.000 0.000 0.208 3 E C 1.500 178.109 176.600 0.015 0.000 1.035 3 E CA 2.333 58.738 56.400 0.009 0.000 0.838 3 E CB 0.043 29.747 29.700 0.008 0.000 0.748 3 E HN 0.569 nan 8.360 nan 0.000 0.459 4 D N -0.590 119.819 120.400 0.015 0.000 2.117 4 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 4 D C 1.894 178.209 176.300 0.026 0.000 0.987 4 D CA 0.740 54.751 54.000 0.019 0.000 0.829 4 D CB -0.066 40.744 40.800 0.017 0.000 0.961 4 D HN 0.114 nan 8.370 nan 0.000 0.460 5 L N 0.249 121.487 121.223 0.025 0.000 2.046 5 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 5 L C 2.191 179.086 176.870 0.041 0.000 1.077 5 L CA 1.270 56.130 54.840 0.034 0.000 0.747 5 L CB -0.223 41.853 42.059 0.029 0.000 0.896 5 L HN 0.083 nan 8.230 nan 0.000 0.432 6 K N -0.885 119.534 120.400 0.031 0.000 2.103 6 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 6 K C 2.215 178.841 176.600 0.042 0.000 1.048 6 K CA 0.852 57.160 56.287 0.034 0.000 0.930 6 K CB -0.125 32.387 32.500 0.021 0.000 0.716 6 K HN 0.184 nan 8.250 nan 0.000 0.444 7 R N 1.502 122.025 120.500 0.038 0.000 2.073 7 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 7 R C 2.173 178.504 176.300 0.052 0.000 1.134 7 R CA 1.518 57.643 56.100 0.042 0.000 0.952 7 R CB -0.344 29.977 30.300 0.034 0.000 0.850 7 R HN 0.363 nan 8.270 nan 0.000 0.433 8 Q N -0.344 119.488 119.800 0.052 0.000 2.061 8 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 8 Q C 2.117 178.165 176.000 0.079 0.000 0.984 8 Q CA 1.754 57.593 55.803 0.061 0.000 0.846 8 Q CB -0.061 28.710 28.738 0.056 0.000 0.902 8 Q HN 0.116 nan 8.270 nan 0.000 0.421 9 V N 1.401 121.367 119.914 0.087 0.000 2.427 9 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 9 V C 2.136 178.296 176.094 0.110 0.000 1.051 9 V CA 1.149 63.514 62.300 0.109 0.000 1.048 9 V CB -0.573 31.316 31.823 0.111 0.000 0.666 9 V HN 0.450 nan 8.190 nan 0.000 0.456 10 L N 0.549 121.827 121.223 0.091 0.000 2.017 10 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 10 L C 2.444 179.377 176.870 0.106 0.000 1.073 10 L CA 2.167 57.064 54.840 0.094 0.000 0.745 10 L CB -0.882 41.220 42.059 0.071 0.000 0.894 10 L HN 0.433 nan 8.230 nan 0.000 0.432 11 E N 0.098 120.352 120.200 0.090 0.000 2.110 11 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 11 E C 2.201 178.863 176.600 0.103 0.000 0.988 11 E CA 1.194 57.647 56.400 0.089 0.000 0.804 11 E CB -0.110 29.635 29.700 0.075 0.000 0.745 11 E HN 0.651 nan 8.360 nan 0.000 0.458 12 A N 1.976 124.861 122.820 0.108 0.000 1.877 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 12 A C 1.951 179.614 177.584 0.132 0.000 1.186 12 A CA 1.408 53.515 52.037 0.116 0.000 0.620 12 A CB -0.511 18.563 19.000 0.122 0.000 0.822 12 A HN 0.153 nan 8.150 nan 0.000 0.443 13 N N -0.269 118.531 118.700 0.166 0.000 2.104 13 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 13 N C 1.474 177.092 175.510 0.180 0.000 1.024 13 N CA 1.389 54.583 53.050 0.241 0.000 0.853 13 N CB -0.352 38.315 38.487 0.301 0.000 1.008 13 N HN 0.287 nan 8.380 nan 0.000 0.424 14 L N 1.246 122.561 121.223 0.153 0.000 2.265 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 14 L C 2.256 179.118 176.870 -0.014 0.000 1.117 14 L CA 0.849 55.731 54.840 0.070 0.000 0.782 14 L CB -0.913 41.204 42.059 0.096 0.000 0.914 14 L HN 0.087 nan 8.230 nan 0.000 0.441 15 A N -1.463 121.390 122.820 0.055 0.000 2.014 15 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 15 A C 2.108 179.772 177.584 0.133 0.000 1.163 15 A CA 0.782 52.902 52.037 0.139 0.000 0.652 15 A CB -0.416 18.694 19.000 0.184 0.000 0.808 15 A HN 0.256 nan 8.150 nan 0.000 0.449 16 L N 0.407 121.620 121.223 -0.016 0.000 1.990 16 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 16 L C -0.167 176.626 176.870 -0.127 0.000 1.072 16 L CA 2.653 57.454 54.840 -0.066 0.000 0.755 16 L CB -1.557 40.434 42.059 -0.113 0.000 0.889 16 L HN 0.293 nan 8.230 nan 0.000 0.432 17 P HA -0.163 nan 4.420 nan 0.000 0.219 17 P C 1.414 178.632 177.300 -0.137 0.000 1.150 17 P CA 1.343 64.290 63.100 -0.254 0.000 0.814 17 P CB 0.034 31.500 31.700 -0.390 0.000 0.787 18 K N -0.610 119.715 120.400 -0.126 0.000 2.097 18 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 18 K C 1.443 177.887 176.600 -0.260 0.000 1.049 18 K CA 1.287 57.468 56.287 -0.177 0.000 0.933 18 K CB -0.508 31.871 32.500 -0.202 0.000 0.717 18 K HN 0.383 nan 8.250 nan 0.000 0.442 19 H N 0.579 119.613 119.070 -0.060 0.000 2.519 19 H HA 0.178 4.734 4.556 -0.000 0.000 0.289 19 H C -0.459 174.848 175.328 -0.036 0.000 1.040 19 H CA -0.214 55.807 56.048 -0.045 0.000 1.165 19 H CB -0.090 29.650 29.762 -0.036 0.000 1.462 19 H HN 0.176 nan 8.280 nan 0.000 0.555 20 N N 0.769 119.482 118.700 0.021 0.000 2.727 20 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 20 N C 0.259 175.804 175.510 0.059 0.000 1.048 20 N CA 0.527 53.590 53.050 0.022 0.000 0.714 20 N CB -1.300 37.198 38.487 0.019 0.000 0.959 20 N HN 0.510 nan 8.380 nan 0.000 0.544 21 L N -1.070 120.188 121.223 0.058 0.000 2.585 21 L HA 0.270 4.610 4.340 -0.000 0.000 0.226 21 L C 0.922 177.844 176.870 0.087 0.000 1.113 21 L CA 0.185 55.066 54.840 0.070 0.000 0.876 21 L CB 0.508 42.598 42.059 0.051 0.000 1.072 21 L HN 0.154 nan 8.230 nan 0.000 0.468 22 V N -1.673 118.281 119.914 0.067 0.000 3.232 22 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 22 V C -1.141 174.975 176.094 0.037 0.000 1.311 22 V CA -0.263 62.110 62.300 0.121 0.000 1.061 22 V CB 2.713 34.608 31.823 0.119 0.000 1.085 22 V HN 0.037 nan 8.190 nan 0.000 0.447 23 T N 2.713 117.254 114.554 -0.021 0.000 2.865 23 T HA 0.716 5.066 4.350 -0.000 0.000 0.294 23 T C -0.044 174.372 174.700 -0.474 0.000 1.119 23 T CA 0.109 62.060 62.100 -0.248 0.000 1.007 23 T CB 1.608 70.266 68.868 -0.351 0.000 1.225 23 T HN 0.955 nan 8.240 nan 0.000 0.515 24 L N -0.123 120.865 121.223 -0.392 0.000 6.032 24 L HA -0.321 4.019 4.340 -0.000 0.000 0.053 24 L C 1.710 178.473 176.870 -0.178 0.000 2.286 24 L CA 1.888 56.503 54.840 -0.374 0.000 1.682 24 L CB -1.694 39.949 42.059 -0.693 0.000 2.737 24 L HN 0.957 nan 8.230 nan 0.000 0.986 25 T N -3.953 110.454 114.554 -0.245 0.000 3.129 25 T HA 0.213 4.563 4.350 -0.000 0.000 0.267 25 T C 0.053 174.821 174.700 0.113 0.000 1.018 25 T CA -0.561 61.495 62.100 -0.072 0.000 0.903 25 T CB -0.122 68.685 68.868 -0.102 0.000 1.067 25 T HN 0.288 nan 8.240 nan 0.000 0.549 26 W N 2.121 123.461 121.300 0.067 0.000 2.079 26 W HA 0.524 5.184 4.660 0.000 0.000 0.354 26 W C 1.241 177.806 176.519 0.076 0.000 1.302 26 W CA 0.609 57.939 57.345 -0.026 0.000 1.281 26 W CB -0.759 28.603 29.460 -0.163 0.000 1.165 26 W HN 0.715 nan 8.180 nan 0.000 0.603 27 G N 1.759 110.698 108.800 0.232 0.000 2.758 27 G HA2 0.065 4.025 3.960 -0.000 0.000 0.686 27 G HA3 0.065 4.025 3.960 -0.000 0.000 0.686 27 G C -1.040 174.022 174.900 0.270 0.000 1.389 27 G CA -0.479 44.736 45.100 0.191 0.000 0.845 27 G HN 1.326 nan 8.290 nan 0.000 0.572 28 N N -2.301 116.560 118.700 0.268 0.000 2.928 28 N HA 0.564 5.304 4.740 -0.000 0.000 0.247 28 N C -1.127 174.565 175.510 0.305 0.000 1.141 28 N CA -0.472 52.742 53.050 0.273 0.000 0.977 28 N CB 1.661 40.293 38.487 0.242 0.000 1.663 28 N HN 1.027 nan 8.380 nan 0.000 0.509 29 V N 0.096 120.164 119.914 0.255 0.000 2.769 29 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 29 V C -0.320 175.923 176.094 0.248 0.000 1.061 29 V CA -0.571 61.900 62.300 0.285 0.000 0.931 29 V CB 1.569 33.529 31.823 0.229 0.000 1.010 29 V HN 1.055 nan 8.190 nan 0.000 0.433 30 S N 2.039 117.946 115.700 0.345 0.000 2.588 30 S HA 0.968 5.438 4.470 -0.000 0.000 0.275 30 S C -0.814 174.051 174.600 0.441 0.000 1.130 30 S CA -0.261 58.162 58.200 0.372 0.000 0.855 30 S CB 2.256 65.726 63.200 0.450 0.000 1.116 30 S HN 1.682 nan 8.310 nan 0.000 0.472 31 A N 1.066 124.106 122.820 0.366 0.000 2.475 31 A HA 0.865 5.185 4.320 -0.000 0.000 0.301 31 A C -0.730 176.927 177.584 0.123 0.000 1.059 31 A CA -0.819 51.378 52.037 0.266 0.000 0.710 31 A CB 1.665 20.766 19.000 0.169 0.000 1.288 31 A HN 1.483 nan 8.150 nan 0.000 0.408 32 V N 0.475 120.346 119.914 -0.072 0.000 2.966 32 V HA 0.724 4.844 4.120 -0.000 0.000 0.317 32 V C -1.152 174.885 176.094 -0.096 0.000 1.070 32 V CA -0.339 61.802 62.300 -0.266 0.000 1.008 32 V CB 1.957 33.339 31.823 -0.734 0.000 1.070 32 V HN 0.962 nan 8.190 nan 0.000 0.457 33 D N 2.116 122.469 120.400 -0.079 0.000 2.363 33 D HA 0.396 5.036 4.640 -0.000 0.000 0.258 33 D C 0.782 177.060 176.300 -0.036 0.000 1.259 33 D CA -0.475 53.505 54.000 -0.034 0.000 0.921 33 D CB 1.150 41.942 40.800 -0.013 0.000 1.201 33 D HN 0.400 nan 8.370 nan 0.000 0.524 34 R N 1.031 121.507 120.500 -0.040 0.000 2.094 34 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 34 R C 1.631 177.927 176.300 -0.008 0.000 1.137 34 R CA 1.573 57.658 56.100 -0.026 0.000 0.943 34 R CB -0.091 30.200 30.300 -0.015 0.000 0.850 34 R HN 0.512 nan 8.270 nan 0.000 0.433 35 E N -0.270 119.927 120.200 -0.005 0.000 2.097 35 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 35 E C 1.868 178.468 176.600 -0.000 0.000 1.000 35 E CA 1.005 57.405 56.400 -0.001 0.000 0.804 35 E CB -0.098 29.602 29.700 0.000 0.000 0.740 35 E HN 0.229 nan 8.360 nan 0.000 0.454 36 R N -0.278 120.220 120.500 -0.002 0.000 2.299 36 R HA 0.006 4.346 4.340 -0.000 0.000 0.197 36 R C 0.819 177.120 176.300 0.003 0.000 0.971 36 R CA 0.618 56.717 56.100 -0.002 0.000 1.030 36 R CB 0.213 30.510 30.300 -0.006 0.000 0.932 36 R HN 0.252 nan 8.270 nan 0.000 0.477 37 G N 1.602 110.406 108.800 0.007 0.000 2.338 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 37 G C -0.291 174.635 174.900 0.042 0.000 1.040 37 G CA 0.653 45.768 45.100 0.024 0.000 1.004 37 G HN 0.270 nan 8.290 nan 0.000 0.509 38 V N -0.090 119.848 119.914 0.039 0.000 3.216 38 V HA 0.891 5.011 4.120 -0.000 0.000 0.302 38 V C -1.030 175.117 176.094 0.088 0.000 1.286 38 V CA -0.681 61.645 62.300 0.044 0.000 1.048 38 V CB 2.166 33.971 31.823 -0.031 0.000 1.081 38 V HN 1.237 nan 8.190 nan 0.000 0.442 39 F N 2.648 122.549 119.950 -0.083 0.000 2.588 39 F HA 0.913 5.440 4.527 -0.000 0.000 0.310 39 F C -1.106 174.688 175.800 -0.011 0.000 1.082 39 F CA -1.187 56.748 58.000 -0.107 0.000 0.929 39 F CB 1.529 40.406 39.000 -0.205 0.000 1.254 39 F HN 0.224 nan 8.300 nan 0.000 0.455 40 V N 4.283 124.256 119.914 0.098 0.000 2.427 40 V HA 0.569 4.689 4.120 -0.000 0.000 0.286 40 V C -0.244 175.933 176.094 0.140 0.000 1.034 40 V CA -0.637 61.680 62.300 0.030 0.000 0.893 40 V CB 1.312 33.159 31.823 0.040 0.000 0.982 40 V HN 0.909 nan 8.190 nan 0.000 0.452 41 I N 2.833 123.440 120.570 0.062 0.000 2.969 41 I HA 0.471 4.641 4.170 -0.000 0.000 0.307 41 I C 0.080 176.222 176.117 0.042 0.000 1.149 41 I CA -0.982 60.371 61.300 0.088 0.000 1.008 41 I CB 2.081 40.135 38.000 0.091 0.000 1.232 41 I HN 0.673 nan 8.210 nan 0.000 0.435 42 K N 6.389 126.821 120.400 0.054 0.000 2.518 42 K HA 0.194 4.514 4.320 -0.000 0.000 0.276 42 K C -2.433 174.178 176.600 0.018 0.000 0.974 42 K CA -0.773 55.541 56.287 0.047 0.000 0.986 42 K CB 0.485 33.029 32.500 0.074 0.000 0.901 42 K HN 0.265 nan 8.250 nan 0.000 0.497 43 P HA 0.038 nan 4.420 nan 0.000 0.279 43 P C -1.082 176.210 177.300 -0.013 0.000 1.252 43 P CA -0.547 62.548 63.100 -0.009 0.000 0.811 43 P CB 1.500 33.190 31.700 -0.018 0.000 1.035 44 S N 0.173 115.874 115.700 0.002 0.000 2.525 44 S HA 0.519 4.989 4.470 -0.000 0.000 0.278 44 S C 0.939 175.535 174.600 -0.007 0.000 1.234 44 S CA 0.522 58.728 58.200 0.010 0.000 1.058 44 S CB -0.941 62.281 63.200 0.037 0.000 0.983 44 S HN 0.889 nan 8.310 nan 0.000 0.495 45 G N 2.426 111.216 108.800 -0.017 0.000 2.171 45 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.238 45 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.238 45 G C -0.315 174.556 174.900 -0.048 0.000 1.039 45 G CA 0.090 45.176 45.100 -0.024 0.000 0.759 45 G HN 1.151 nan 8.290 nan 0.000 0.501 46 V N 0.661 120.522 119.914 -0.089 0.000 2.525 46 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 46 V C -0.144 175.844 176.094 -0.177 0.000 1.034 46 V CA -1.430 60.809 62.300 -0.102 0.000 0.863 46 V CB 1.853 33.626 31.823 -0.085 0.000 0.999 46 V HN 0.286 nan 8.190 nan 0.000 0.423 47 D N 2.532 122.857 120.400 -0.124 0.000 2.399 47 D HA 0.066 4.706 4.640 -0.000 0.000 0.241 47 D C 0.577 176.809 176.300 -0.113 0.000 1.133 47 D CA 0.224 54.149 54.000 -0.125 0.000 0.890 47 D CB 1.243 42.019 40.800 -0.040 0.000 1.201 47 D HN 0.543 nan 8.370 nan 0.000 0.432 48 Y N 0.764 121.061 120.300 -0.006 0.000 2.274 48 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 48 Y C 2.640 178.542 175.900 0.003 0.000 1.145 48 Y CA 1.286 59.389 58.100 0.004 0.000 1.203 48 Y CB -0.318 38.144 38.460 0.003 0.000 0.984 48 Y HN 0.351 nan 8.280 nan 0.000 0.533 49 S N -1.037 114.747 115.700 0.140 0.000 2.561 49 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 49 S C 1.308 175.936 174.600 0.046 0.000 0.977 49 S CA 0.790 59.037 58.200 0.078 0.000 0.926 49 S CB -0.355 62.876 63.200 0.051 0.000 0.769 49 S HN 0.327 nan 8.310 nan 0.000 0.533 50 I N -0.152 120.438 120.570 0.034 0.000 4.456 50 I HA 0.358 4.528 4.170 -0.000 0.000 0.329 50 I C 0.854 176.981 176.117 0.016 0.000 1.313 50 I CA -0.110 61.200 61.300 0.016 0.000 1.205 50 I CB -1.033 36.968 38.000 0.000 0.000 1.179 50 I HN 0.373 nan 8.210 nan 0.000 0.419 51 M N 3.177 122.790 119.600 0.021 0.000 2.261 51 M HA 0.019 4.498 4.480 -0.000 0.000 0.350 51 M C 0.309 176.630 176.300 0.035 0.000 1.343 51 M CA 0.918 56.231 55.300 0.021 0.000 1.003 51 M CB 0.256 32.877 32.600 0.035 0.000 1.848 51 M HN 0.385 nan 8.290 nan 0.000 0.456 52 T N 1.769 116.338 114.554 0.025 0.000 2.916 52 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 52 T C 0.731 175.446 174.700 0.026 0.000 1.064 52 T CA -0.506 61.610 62.100 0.026 0.000 1.011 52 T CB 1.625 70.503 68.868 0.017 0.000 1.152 52 T HN 0.686 nan 8.240 nan 0.000 0.510 53 A N 0.759 123.596 122.820 0.028 0.000 2.032 53 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 53 A C 1.604 179.198 177.584 0.017 0.000 1.165 53 A CA 2.131 54.184 52.037 0.027 0.000 0.645 53 A CB -1.225 17.790 19.000 0.026 0.000 0.807 53 A HN 0.930 nan 8.150 nan 0.000 0.453 54 D N 0.094 120.501 120.400 0.012 0.000 2.224 54 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 54 D C 1.025 177.326 176.300 0.001 0.000 0.965 54 D CA 1.117 55.120 54.000 0.005 0.000 0.852 54 D CB -0.165 40.637 40.800 0.003 0.000 0.947 54 D HN 0.389 nan 8.370 nan 0.000 0.494 55 D N -0.005 120.397 120.400 0.003 0.000 2.264 55 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 55 D C 0.659 176.958 176.300 -0.003 0.000 0.966 55 D CA 0.470 54.469 54.000 -0.002 0.000 0.864 55 D CB -0.061 40.737 40.800 -0.003 0.000 0.933 55 D HN 0.169 nan 8.370 nan 0.000 0.499 56 M N 0.740 120.343 119.600 0.005 0.000 2.252 56 M HA 0.067 4.547 4.480 -0.000 0.000 0.333 56 M C 0.227 176.518 176.300 -0.015 0.000 1.111 56 M CA -0.216 55.088 55.300 0.005 0.000 1.140 56 M CB 0.446 33.057 32.600 0.019 0.000 1.538 56 M HN -0.331 nan 8.290 nan 0.000 0.448 57 V N 3.133 123.029 119.914 -0.030 0.000 2.513 57 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 57 V C -0.184 175.841 176.094 -0.115 0.000 1.035 57 V CA -0.929 61.333 62.300 -0.063 0.000 0.889 57 V CB 2.139 33.923 31.823 -0.065 0.000 0.988 57 V HN 0.634 nan 8.190 nan 0.000 0.440 58 V N 5.186 125.022 119.914 -0.130 0.000 2.407 58 V HA 0.534 4.654 4.120 -0.000 0.000 0.278 58 V C -0.150 175.782 176.094 -0.269 0.000 1.037 58 V CA -0.394 61.796 62.300 -0.184 0.000 0.900 58 V CB 1.494 33.250 31.823 -0.112 0.000 0.983 58 V HN 0.599 nan 8.190 nan 0.000 0.459 59 V N 3.221 122.836 119.914 -0.500 0.000 2.735 59 V HA 0.442 4.562 4.120 -0.000 0.000 0.310 59 V C 0.223 176.070 176.094 -0.412 0.000 1.061 59 V CA -0.583 61.394 62.300 -0.539 0.000 0.913 59 V CB 2.295 33.615 31.823 -0.838 0.000 1.005 59 V HN 0.871 nan 8.190 nan 0.000 0.428 60 S N 3.154 118.770 115.700 -0.140 0.000 2.510 60 S HA 0.298 4.768 4.470 -0.000 0.000 0.279 60 S C 1.170 175.881 174.600 0.186 0.000 1.284 60 S CA -0.404 57.802 58.200 0.010 0.000 1.059 60 S CB 0.120 63.328 63.200 0.013 0.000 0.901 60 S HN 0.520 nan 8.310 nan 0.000 0.491 61 I N 4.027 124.753 120.570 0.260 0.000 2.226 61 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 61 I C 2.563 178.810 176.117 0.216 0.000 1.100 61 I CA 1.338 62.840 61.300 0.335 0.000 1.374 61 I CB -0.259 37.866 38.000 0.208 0.000 1.057 61 I HN 0.751 nan 8.210 nan 0.000 0.413 62 E N 0.634 120.912 120.200 0.131 0.000 2.072 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 62 E C 2.002 178.638 176.600 0.061 0.000 0.982 62 E CA 1.918 58.369 56.400 0.085 0.000 0.803 62 E CB 0.163 29.893 29.700 0.050 0.000 0.755 62 E HN 0.540 nan 8.360 nan 0.000 0.453 63 T N -4.063 110.523 114.554 0.053 0.000 3.022 63 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 63 T C 1.414 176.130 174.700 0.026 0.000 1.060 63 T CA 0.499 62.609 62.100 0.016 0.000 1.013 63 T CB 0.742 69.610 68.868 0.001 0.000 0.982 63 T HN 0.291 nan 8.240 nan 0.000 0.508 64 G N 1.041 109.897 108.800 0.094 0.000 2.168 64 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 64 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 64 G C -0.164 174.764 174.900 0.046 0.000 0.997 64 G CA 0.316 45.492 45.100 0.126 0.000 0.708 64 G HN 0.674 nan 8.290 nan 0.000 0.520 65 E N -0.556 119.650 120.200 0.009 0.000 2.277 65 E HA 0.537 4.887 4.350 -0.000 0.000 0.274 65 E C 0.512 177.083 176.600 -0.048 0.000 1.022 65 E CA -0.554 55.837 56.400 -0.016 0.000 0.853 65 E CB 1.621 31.311 29.700 -0.017 0.000 1.086 65 E HN 0.602 nan 8.360 nan 0.000 0.397 66 V N 5.572 125.456 119.914 -0.050 0.000 2.446 66 V HA 0.030 4.150 4.120 -0.000 0.000 0.276 66 V C 0.559 176.615 176.094 -0.064 0.000 1.030 66 V CA 0.212 62.468 62.300 -0.073 0.000 1.033 66 V CB 0.617 32.407 31.823 -0.055 0.000 0.993 66 V HN 0.644 nan 8.190 nan 0.000 0.477 67 V N 5.595 125.461 119.914 -0.081 0.000 2.725 67 V HA 0.219 4.338 4.120 -0.000 0.000 0.247 67 V C 0.904 176.967 176.094 -0.051 0.000 1.058 67 V CA 1.419 63.682 62.300 -0.061 0.000 1.080 67 V CB -0.363 31.419 31.823 -0.068 0.000 0.713 67 V HN 0.986 nan 8.190 nan 0.000 0.465 68 E N -1.298 118.867 120.200 -0.059 0.000 2.378 68 E HA 0.504 4.854 4.350 -0.000 0.000 0.283 68 E C -0.783 175.789 176.600 -0.046 0.000 0.979 68 E CA 0.181 56.554 56.400 -0.044 0.000 0.795 68 E CB 1.991 31.667 29.700 -0.039 0.000 1.221 68 E HN 0.277 nan 8.360 nan 0.000 0.428 69 G N 1.213 109.994 108.800 -0.033 0.000 2.397 69 G HA2 0.320 4.280 3.960 -0.000 0.000 0.453 69 G HA3 0.320 4.280 3.960 -0.000 0.000 0.453 69 G C -0.079 174.808 174.900 -0.022 0.000 1.579 69 G CA -0.091 44.992 45.100 -0.029 0.000 0.906 69 G HN 0.623 nan 8.290 nan 0.000 0.675 70 A N 1.154 123.965 122.820 -0.016 0.000 2.072 70 A HA 0.372 4.692 4.320 -0.000 0.000 0.216 70 A C 1.345 178.923 177.584 -0.011 0.000 1.156 70 A CA 1.217 53.246 52.037 -0.012 0.000 0.701 70 A CB -0.010 18.984 19.000 -0.009 0.000 0.816 70 A HN 0.486 nan 8.150 nan 0.000 0.458 71 K N 0.415 120.807 120.400 -0.013 0.000 2.106 71 K HA 0.307 4.626 4.320 -0.000 0.000 0.246 71 K C -0.367 176.227 176.600 -0.010 0.000 0.987 71 K CA -0.640 55.641 56.287 -0.010 0.000 0.904 71 K CB 1.021 33.514 32.500 -0.012 0.000 1.071 71 K HN 0.183 nan 8.250 nan 0.000 0.453 72 K N 3.008 123.406 120.400 -0.003 0.000 2.298 72 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 72 K C -2.125 174.479 176.600 0.006 0.000 1.032 72 K CA -1.452 54.837 56.287 0.004 0.000 0.958 72 K CB 0.618 33.126 32.500 0.014 0.000 0.978 72 K HN 0.279 nan 8.250 nan 0.000 0.472 73 P HA -0.049 nan 4.420 nan 0.000 0.272 73 P C -0.523 176.803 177.300 0.044 0.000 1.240 73 P CA -0.324 62.784 63.100 0.013 0.000 0.791 73 P CB 0.857 32.559 31.700 0.002 0.000 0.978 74 S N 0.568 116.300 115.700 0.052 0.000 2.558 74 S HA -0.024 4.446 4.470 -0.000 0.000 0.291 74 S C 1.635 176.307 174.600 0.120 0.000 1.306 74 S CA 0.265 58.515 58.200 0.084 0.000 1.056 74 S CB -0.386 62.867 63.200 0.089 0.000 0.836 74 S HN 0.520 nan 8.310 nan 0.000 0.504 75 S N 2.424 118.205 115.700 0.135 0.000 2.500 75 S HA -0.066 4.404 4.470 -0.000 0.000 0.239 75 S C 0.757 175.468 174.600 0.186 0.000 0.989 75 S CA 0.935 59.226 58.200 0.151 0.000 0.951 75 S CB -0.218 63.074 63.200 0.153 0.000 0.759 75 S HN 0.781 nan 8.310 nan 0.000 0.523 76 D N 1.195 121.728 120.400 0.221 0.000 2.339 76 D HA 0.129 4.769 4.640 -0.000 0.000 0.217 76 D C 1.392 177.899 176.300 0.345 0.000 1.050 76 D CA 0.384 54.554 54.000 0.284 0.000 0.856 76 D CB -0.187 40.840 40.800 0.379 0.000 0.922 76 D HN 0.386 nan 8.370 nan 0.000 0.518 77 T N 1.373 116.087 114.554 0.267 0.000 2.653 77 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 77 T C -0.791 174.133 174.700 0.372 0.000 1.035 77 T CA 1.223 63.520 62.100 0.328 0.000 1.154 77 T CB -1.008 68.027 68.868 0.278 0.000 0.862 77 T HN 0.241 nan 8.240 nan 0.000 0.441 78 P HA -0.053 nan 4.420 nan 0.000 0.216 78 P C 1.620 179.026 177.300 0.176 0.000 1.150 78 P CA 1.223 64.527 63.100 0.339 0.000 0.837 78 P CB -0.271 31.628 31.700 0.331 0.000 0.786 79 T N -1.846 112.736 114.554 0.046 0.000 2.746 79 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 79 T C 1.626 176.132 174.700 -0.323 0.000 1.039 79 T CA 1.203 63.160 62.100 -0.238 0.000 1.142 79 T CB -0.986 67.702 68.868 -0.299 0.000 0.866 79 T HN 0.292 nan 8.240 nan 0.000 0.444 80 H N 0.810 119.763 119.070 -0.195 0.000 2.293 80 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 80 H C 2.738 177.714 175.328 -0.587 0.000 1.082 80 H CA 1.725 57.548 56.048 -0.374 0.000 1.308 80 H CB -0.087 29.592 29.762 -0.139 0.000 1.375 80 H HN 0.223 nan 8.280 nan 0.000 0.495 81 R N 0.922 121.294 120.500 -0.214 0.000 2.094 81 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 81 R C 2.474 178.674 176.300 -0.167 0.000 1.137 81 R CA 1.303 57.305 56.100 -0.164 0.000 0.943 81 R CB -0.400 30.073 30.300 0.288 0.000 0.850 81 R HN 0.205 nan 8.270 nan 0.000 0.433 82 L N 1.288 122.323 121.223 -0.313 0.000 2.013 82 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 82 L C 2.047 178.508 176.870 -0.681 0.000 1.073 82 L CA 1.859 56.269 54.840 -0.718 0.000 0.753 82 L CB -0.907 40.389 42.059 -1.273 0.000 0.890 82 L HN 0.411 nan 8.230 nan 0.000 0.432 83 L N -1.385 119.391 121.223 -0.745 0.000 2.046 83 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 83 L C 2.663 179.108 176.870 -0.709 0.000 1.077 83 L CA 1.252 55.547 54.840 -0.908 0.000 0.747 83 L CB -0.820 40.702 42.059 -0.896 0.000 0.896 83 L HN 0.217 nan 8.230 nan 0.000 0.432 84 Y N 0.450 120.482 120.300 -0.446 0.000 2.181 84 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 84 Y C 2.815 178.558 175.900 -0.263 0.000 1.146 84 Y CA 1.086 58.998 58.100 -0.313 0.000 1.164 84 Y CB -0.614 37.662 38.460 -0.306 0.000 0.982 84 Y HN 0.240 nan 8.280 nan 0.000 0.515 85 Q N -0.794 118.935 119.800 -0.118 0.000 2.046 85 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 85 Q C 2.567 178.443 176.000 -0.207 0.000 0.975 85 Q CA 1.374 57.112 55.803 -0.108 0.000 0.836 85 Q CB -0.373 28.329 28.738 -0.060 0.000 0.896 85 Q HN 0.490 nan 8.270 nan 0.000 0.428 86 A N 0.515 123.073 122.820 -0.436 0.000 1.929 86 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 86 A C 0.351 177.679 177.584 -0.426 0.000 1.176 86 A CA 0.802 52.499 52.037 -0.567 0.000 0.628 86 A CB 0.034 18.436 19.000 -0.996 0.000 0.816 86 A HN 0.214 nan 8.150 nan 0.000 0.444 87 F N -0.805 118.963 119.950 -0.303 0.000 2.311 87 F HA 0.415 4.941 4.527 -0.000 0.000 0.371 87 F C -2.055 173.641 175.800 -0.173 0.000 1.083 87 F CA -3.084 54.740 58.000 -0.295 0.000 1.113 87 F CB 0.964 39.645 39.000 -0.530 0.000 1.349 87 F HN -0.007 nan 8.300 nan 0.000 0.470 88 P HA -0.173 nan 4.420 nan 0.000 0.216 88 P C 1.721 179.056 177.300 0.059 0.000 1.150 88 P CA 1.758 64.888 63.100 0.049 0.000 0.837 88 P CB 0.229 31.952 31.700 0.039 0.000 0.786 89 S N -0.037 115.697 115.700 0.058 0.000 2.402 89 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 89 S C 1.140 175.791 174.600 0.085 0.000 1.021 89 S CA 0.215 58.451 58.200 0.061 0.000 0.974 89 S CB -1.578 61.655 63.200 0.055 0.000 0.800 89 S HN 0.272 nan 8.310 nan 0.000 0.484 90 I N -0.414 120.205 120.570 0.081 0.000 2.634 90 I HA 0.607 4.777 4.170 -0.000 0.000 0.284 90 I C 1.001 177.247 176.117 0.215 0.000 1.124 90 I CA 0.001 61.382 61.300 0.136 0.000 1.417 90 I CB 0.867 38.873 38.000 0.010 0.000 1.396 90 I HN 0.114 nan 8.210 nan 0.000 0.571 91 G N 4.060 113.002 108.800 0.238 0.000 3.104 91 G HA2 0.536 4.496 3.960 -0.000 0.000 0.237 91 G HA3 0.536 4.496 3.960 -0.000 0.000 0.237 91 G C 0.275 175.358 174.900 0.306 0.000 1.035 91 G CA 0.233 45.461 45.100 0.215 0.000 0.844 91 G HN 1.037 nan 8.290 nan 0.000 0.531 92 G N -0.087 108.933 108.800 0.367 0.000 2.706 92 G HA2 0.582 4.542 3.960 -0.000 0.000 0.297 92 G HA3 0.582 4.542 3.960 -0.000 0.000 0.297 92 G C -1.667 173.450 174.900 0.362 0.000 1.403 92 G CA -0.613 44.711 45.100 0.374 0.000 0.954 92 G HN 0.126 nan 8.290 nan 0.000 0.500 93 I N 0.787 121.574 120.570 0.362 0.000 2.582 93 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 93 I C -0.709 175.627 176.117 0.365 0.000 1.066 93 I CA -1.179 60.297 61.300 0.293 0.000 1.053 93 I CB 2.602 40.603 38.000 0.001 0.000 1.241 93 I HN 0.172 nan 8.210 nan 0.000 0.421 94 V N 4.286 124.379 119.914 0.298 0.000 2.588 94 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 94 V C -1.110 175.090 176.094 0.177 0.000 1.042 94 V CA -0.632 61.820 62.300 0.253 0.000 0.877 94 V CB 1.854 33.774 31.823 0.161 0.000 0.996 94 V HN 0.681 nan 8.190 nan 0.000 0.425 95 H N 2.910 121.991 119.070 0.019 0.000 2.609 95 H HA 0.805 5.361 4.556 -0.000 0.000 0.344 95 H C -0.277 174.995 175.328 -0.093 0.000 1.040 95 H CA 0.160 56.020 56.048 -0.312 0.000 1.216 95 H CB 1.831 31.274 29.762 -0.530 0.000 1.529 95 H HN 0.862 nan 8.280 nan 0.000 0.519 96 T N 0.916 115.105 114.554 -0.608 0.000 2.812 96 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 96 T C -0.414 174.157 174.700 -0.215 0.000 1.159 96 T CA -0.898 61.021 62.100 -0.303 0.000 1.008 96 T CB 1.342 70.167 68.868 -0.072 0.000 1.289 96 T HN 0.812 nan 8.240 nan 0.000 0.514 97 H N 0.909 119.852 119.070 -0.212 0.000 2.528 97 H HA 0.344 4.900 4.556 -0.000 0.000 0.256 97 H C 0.455 175.770 175.328 -0.023 0.000 1.204 97 H CA -0.664 55.297 56.048 -0.146 0.000 0.955 97 H CB 0.277 29.910 29.762 -0.214 0.000 1.817 97 H HN 0.777 nan 8.280 nan 0.000 0.579 98 S N 0.488 116.238 115.700 0.083 0.000 2.596 98 S HA -0.048 4.422 4.470 -0.000 0.000 0.298 98 S C 1.372 176.012 174.600 0.067 0.000 1.255 98 S CA -0.421 57.834 58.200 0.092 0.000 1.083 98 S CB 1.279 64.523 63.200 0.074 0.000 0.837 98 S HN 0.497 nan 8.310 nan 0.000 0.499 99 R N 2.416 122.942 120.500 0.043 0.000 2.227 99 R HA -0.276 4.064 4.340 -0.000 0.000 0.246 99 R C 1.849 178.032 176.300 -0.194 0.000 1.119 99 R CA 2.894 58.929 56.100 -0.110 0.000 0.930 99 R CB -0.836 29.322 30.300 -0.237 0.000 0.912 99 R HN 0.897 nan 8.270 nan 0.000 0.435 100 H N -1.308 117.862 119.070 0.167 0.000 2.428 100 H HA 0.124 4.680 4.556 -0.000 0.000 0.296 100 H C 1.864 177.340 175.328 0.246 0.000 1.062 100 H CA 1.065 57.239 56.048 0.210 0.000 1.350 100 H CB -0.100 29.843 29.762 0.303 0.000 1.403 100 H HN 0.380 nan 8.280 nan 0.000 0.533 101 A N 0.216 123.168 122.820 0.220 0.000 1.930 101 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 101 A C 2.268 179.922 177.584 0.117 0.000 1.175 101 A CA 1.877 53.990 52.037 0.128 0.000 0.627 101 A CB -0.849 18.154 19.000 0.004 0.000 0.815 101 A HN 0.397 nan 8.150 nan 0.000 0.443 102 T N 0.352 114.934 114.554 0.046 0.000 2.867 102 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 102 T C 1.736 176.431 174.700 -0.007 0.000 1.057 102 T CA 1.335 63.425 62.100 -0.017 0.000 1.136 102 T CB -0.385 68.444 68.868 -0.065 0.000 0.874 102 T HN 0.425 nan 8.240 nan 0.000 0.466 103 I N -0.656 119.917 120.570 0.005 0.000 2.226 103 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 103 I C 2.168 178.223 176.117 -0.104 0.000 1.100 103 I CA 1.388 62.640 61.300 -0.079 0.000 1.374 103 I CB -0.260 37.664 38.000 -0.127 0.000 1.057 103 I HN 0.329 nan 8.210 nan 0.000 0.413 104 W N 0.641 121.883 121.300 -0.096 0.000 2.381 104 W HA -0.128 4.532 4.660 -0.000 0.000 0.301 104 W C 2.764 179.201 176.519 -0.137 0.000 1.205 104 W CA 1.407 58.684 57.345 -0.113 0.000 1.285 104 W CB -0.612 28.785 29.460 -0.105 0.000 1.133 104 W HN 0.063 nan 8.180 nan 0.000 0.521 105 A N -0.031 122.848 122.820 0.099 0.000 1.902 105 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 105 A C 1.873 179.388 177.584 -0.114 0.000 1.181 105 A CA 1.837 53.870 52.037 -0.006 0.000 0.623 105 A CB -0.834 18.171 19.000 0.009 0.000 0.818 105 A HN 0.432 nan 8.150 nan 0.000 0.443 106 Q N -0.938 118.805 119.800 -0.094 0.000 2.224 106 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 106 Q C 2.140 178.035 176.000 -0.174 0.000 0.970 106 Q CA 1.054 56.789 55.803 -0.113 0.000 0.865 106 Q CB -0.280 28.410 28.738 -0.081 0.000 0.922 106 Q HN 0.681 nan 8.270 nan 0.000 0.445 107 A N 0.279 122.986 122.820 -0.189 0.000 2.206 107 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 107 A C 1.491 178.935 177.584 -0.234 0.000 1.158 107 A CA 0.721 52.637 52.037 -0.202 0.000 0.761 107 A CB -0.436 18.410 19.000 -0.257 0.000 0.801 107 A HN 0.432 nan 8.150 nan 0.000 0.473 108 G N -0.780 107.790 108.800 -0.382 0.000 2.273 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 108 G C -0.095 174.730 174.900 -0.125 0.000 1.047 108 G CA 0.633 45.401 45.100 -0.553 0.000 0.869 108 G HN 0.670 nan 8.290 nan 0.000 0.502 109 Q N -0.528 119.270 119.800 -0.004 0.000 2.387 109 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 109 Q C -0.242 175.888 176.000 0.218 0.000 1.089 109 Q CA -0.677 55.203 55.803 0.128 0.000 0.824 109 Q CB 1.888 30.720 28.738 0.157 0.000 1.367 109 Q HN 0.228 nan 8.270 nan 0.000 0.443 110 S N 1.258 117.034 115.700 0.127 0.000 2.586 110 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 110 S C 0.041 174.565 174.600 -0.126 0.000 1.281 110 S CA -0.558 57.637 58.200 -0.008 0.000 1.035 110 S CB 0.394 63.563 63.200 -0.053 0.000 0.962 110 S HN 0.375 nan 8.310 nan 0.000 0.512 111 I N 5.302 125.608 120.570 -0.440 0.000 2.308 111 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 111 I C -1.895 174.012 176.117 -0.349 0.000 1.078 111 I CA -1.934 58.868 61.300 -0.830 0.000 1.292 111 I CB 0.520 37.907 38.000 -1.022 0.000 1.423 111 I HN 0.315 nan 8.210 nan 0.000 0.493 112 P HA 0.148 nan 4.420 nan 0.000 0.277 112 P C -0.698 176.531 177.300 -0.120 0.000 1.240 112 P CA -0.493 62.531 63.100 -0.126 0.000 0.798 112 P CB 1.218 32.875 31.700 -0.071 0.000 0.979 113 A N 2.199 124.847 122.820 -0.287 0.000 2.350 113 A HA 0.397 4.717 4.320 -0.000 0.000 0.293 113 A C 1.112 178.562 177.584 -0.223 0.000 1.231 113 A CA 0.077 51.771 52.037 -0.571 0.000 0.883 113 A CB -0.743 17.813 19.000 -0.741 0.000 1.133 113 A HN 0.622 nan 8.150 nan 0.000 0.533 114 T N -0.407 114.088 114.554 -0.098 0.000 3.043 114 T HA 0.515 4.865 4.350 -0.000 0.000 0.272 114 T C 0.542 175.237 174.700 -0.009 0.000 0.990 114 T CA 0.359 62.438 62.100 -0.035 0.000 0.897 114 T CB 0.206 69.077 68.868 0.005 0.000 1.111 114 T HN 1.258 nan 8.240 nan 0.000 0.529 115 G N 0.527 109.326 108.800 -0.003 0.000 2.690 115 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 115 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 115 G C 0.598 175.486 174.900 -0.020 0.000 1.399 115 G CA -0.035 45.069 45.100 0.006 0.000 0.890 115 G HN 0.090 nan 8.290 nan 0.000 0.485 116 T N -2.185 112.297 114.554 -0.120 0.000 2.962 116 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 116 T C 2.140 176.761 174.700 -0.133 0.000 1.088 116 T CA 2.264 64.153 62.100 -0.351 0.000 1.127 116 T CB -0.384 68.017 68.868 -0.778 0.000 0.883 116 T HN 0.346 nan 8.240 nan 0.000 0.493 117 T N 0.973 115.533 114.554 0.010 0.000 2.684 117 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 117 T C 1.606 176.459 174.700 0.255 0.000 1.036 117 T CA 1.819 63.988 62.100 0.115 0.000 1.148 117 T CB -0.571 68.348 68.868 0.085 0.000 0.863 117 T HN 0.782 nan 8.240 nan 0.000 0.436 118 H N 0.540 119.686 119.070 0.126 0.000 2.326 118 H HA 0.062 4.617 4.556 -0.000 0.000 0.301 118 H C 2.428 177.934 175.328 0.297 0.000 1.081 118 H CA 0.952 57.133 56.048 0.222 0.000 1.334 118 H CB -0.172 29.646 29.762 0.094 0.000 1.385 118 H HN 0.337 nan 8.280 nan 0.000 0.504 119 A N 0.696 123.708 122.820 0.320 0.000 1.986 119 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 119 A C 1.846 179.653 177.584 0.372 0.000 1.171 119 A CA 2.014 54.225 52.037 0.290 0.000 0.640 119 A CB -0.420 18.677 19.000 0.162 0.000 0.811 119 A HN 0.544 nan 8.150 nan 0.000 0.451 120 D N -2.409 118.176 120.400 0.309 0.000 2.310 120 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 120 D C 0.884 177.187 176.300 0.005 0.000 0.965 120 D CA 1.156 55.266 54.000 0.183 0.000 0.879 120 D CB -0.088 40.832 40.800 0.201 0.000 0.921 120 D HN 0.673 nan 8.370 nan 0.000 0.510 121 Y N -2.120 118.255 120.300 0.125 0.000 2.452 121 Y HA 0.275 4.825 4.550 -0.000 0.000 0.262 121 Y C -0.132 175.516 175.900 -0.420 0.000 1.089 121 Y CA -0.276 57.709 58.100 -0.193 0.000 1.262 121 Y CB 0.728 38.917 38.460 -0.452 0.000 1.236 121 Y HN -0.248 nan 8.280 nan 0.000 0.512 122 F N -0.869 119.357 119.950 0.460 0.000 2.536 122 F HA 0.290 4.816 4.527 -0.000 0.000 0.322 122 F C -0.739 175.159 175.800 0.164 0.000 1.144 122 F CA -1.534 56.630 58.000 0.274 0.000 0.924 122 F CB 0.820 39.956 39.000 0.225 0.000 1.181 122 F HN -0.212 nan 8.300 nan 0.000 0.438 123 Y N 3.510 123.603 120.300 -0.345 0.000 2.623 123 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 123 Y C 0.520 176.271 175.900 -0.249 0.000 1.292 123 Y CA 0.035 57.779 58.100 -0.593 0.000 1.840 123 Y CB -0.352 37.351 38.460 -1.262 0.000 1.865 123 Y HN 0.787 nan 8.280 nan 0.000 0.440 124 G N 1.429 110.155 108.800 -0.124 0.000 2.352 124 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.324 124 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.324 124 G C -0.681 174.140 174.900 -0.133 0.000 1.249 124 G CA -0.686 44.275 45.100 -0.231 0.000 1.053 124 G HN 0.324 nan 8.290 nan 0.000 0.492 125 T N 1.018 115.474 114.554 -0.164 0.000 2.867 125 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 125 T C 0.968 175.594 174.700 -0.124 0.000 0.989 125 T CA 0.451 62.474 62.100 -0.129 0.000 1.159 125 T CB 0.181 68.962 68.868 -0.146 0.000 0.928 125 T HN 0.531 nan 8.240 nan 0.000 0.538 126 I N 7.568 128.050 120.570 -0.146 0.000 2.363 126 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 126 I C -1.569 174.412 176.117 -0.226 0.000 1.075 126 I CA -2.161 58.983 61.300 -0.260 0.000 1.333 126 I CB 0.577 38.269 38.000 -0.514 0.000 1.415 126 I HN 0.363 nan 8.210 nan 0.000 0.502 127 P HA -0.008 nan 4.420 nan 0.000 0.271 127 P C -0.779 176.477 177.300 -0.075 0.000 1.218 127 P CA -0.343 62.655 63.100 -0.170 0.000 0.780 127 P CB 1.402 32.924 31.700 -0.296 0.000 0.901 128 C N 3.684 122.968 119.300 -0.027 0.000 2.379 128 C HA 0.554 5.014 4.460 -0.000 0.000 0.323 128 C C 0.999 176.035 174.990 0.077 0.000 1.262 128 C CA 0.038 59.078 59.018 0.037 0.000 1.581 128 C CB 0.416 28.180 27.740 0.040 0.000 2.221 128 C HN 0.807 nan 8.230 nan 0.000 0.497 129 T N 3.442 118.071 114.554 0.124 0.000 2.766 129 T HA 0.396 4.745 4.350 -0.000 0.000 0.295 129 T C 0.380 175.178 174.700 0.165 0.000 1.024 129 T CA -0.373 61.804 62.100 0.128 0.000 1.018 129 T CB 0.388 69.332 68.868 0.126 0.000 1.002 129 T HN 0.958 nan 8.240 nan 0.000 0.532 130 R N 0.576 121.133 120.500 0.095 0.000 2.652 130 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 130 R C -0.022 176.246 176.300 -0.053 0.000 1.129 130 R CA -1.059 55.065 56.100 0.039 0.000 1.200 130 R CB 0.373 30.676 30.300 0.005 0.000 1.146 130 R HN 0.546 nan 8.270 nan 0.000 0.581 131 K N 0.655 120.896 120.400 -0.265 0.000 2.258 131 K HA 0.091 4.411 4.320 -0.000 0.000 0.264 131 K C 0.064 176.608 176.600 -0.093 0.000 1.007 131 K CA 0.029 56.126 56.287 -0.317 0.000 0.941 131 K CB 0.547 32.804 32.500 -0.405 0.000 0.966 131 K HN 0.405 nan 8.250 nan 0.000 0.480 132 M N 1.325 120.912 119.600 -0.022 0.000 2.288 132 M HA 0.079 4.559 4.480 -0.000 0.000 0.334 132 M C 0.670 176.977 176.300 0.012 0.000 1.150 132 M CA -0.422 54.895 55.300 0.029 0.000 1.118 132 M CB 1.156 33.821 32.600 0.107 0.000 1.501 132 M HN 0.693 nan 8.290 nan 0.000 0.462 133 T N -2.794 111.771 114.554 0.019 0.000 2.849 133 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 133 T C 0.649 175.359 174.700 0.018 0.000 1.004 133 T CA -0.829 61.277 62.100 0.010 0.000 1.021 133 T CB 0.780 69.656 68.868 0.012 0.000 1.013 133 T HN 0.622 nan 8.240 nan 0.000 0.527 134 D N 0.913 121.317 120.400 0.005 0.000 2.144 134 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 134 D C 2.323 178.631 176.300 0.013 0.000 0.984 134 D CA 1.449 55.449 54.000 0.001 0.000 0.834 134 D CB -0.348 40.448 40.800 -0.006 0.000 0.955 134 D HN 0.746 nan 8.370 nan 0.000 0.465 135 A N 1.489 124.321 122.820 0.020 0.000 1.877 135 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 135 A C 2.104 179.719 177.584 0.052 0.000 1.186 135 A CA 1.483 53.538 52.037 0.030 0.000 0.620 135 A CB -0.522 18.495 19.000 0.028 0.000 0.822 135 A HN 0.177 nan 8.150 nan 0.000 0.443 136 E N -0.370 119.868 120.200 0.064 0.000 2.072 136 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 136 E C 1.904 178.598 176.600 0.156 0.000 0.985 136 E CA 1.191 57.653 56.400 0.104 0.000 0.801 136 E CB -0.261 29.495 29.700 0.093 0.000 0.750 136 E HN 0.695 nan 8.360 nan 0.000 0.452 137 I N 1.484 122.121 120.570 0.111 0.000 2.252 137 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 137 I C 1.631 177.741 176.117 -0.011 0.000 1.102 137 I CA 0.786 62.119 61.300 0.055 0.000 1.385 137 I CB -0.204 37.761 38.000 -0.058 0.000 1.064 137 I HN 0.073 nan 8.210 nan 0.000 0.414 138 N N 0.842 119.547 118.700 0.008 0.000 2.398 138 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 138 N C 0.961 176.497 175.510 0.044 0.000 1.122 138 N CA 0.425 53.477 53.050 0.003 0.000 0.866 138 N CB 0.343 38.825 38.487 -0.007 0.000 0.970 138 N HN 0.351 nan 8.380 nan 0.000 0.462 139 G N 0.452 109.301 108.800 0.083 0.000 3.286 139 G HA2 0.054 4.013 3.960 -0.000 0.000 0.173 139 G HA3 0.054 4.013 3.960 -0.000 0.000 0.173 139 G C 0.068 175.048 174.900 0.133 0.000 1.704 139 G CA -0.161 44.994 45.100 0.092 0.000 1.041 139 G HN 0.001 nan 8.290 nan 0.000 0.561 140 E N 0.842 121.135 120.200 0.155 0.000 1.892 140 E HA 0.140 4.489 4.350 -0.000 0.000 0.271 140 E C 0.529 177.291 176.600 0.270 0.000 1.146 140 E CA -0.637 55.876 56.400 0.188 0.000 1.096 140 E CB 0.222 30.015 29.700 0.154 0.000 1.155 140 E HN 0.440 nan 8.360 nan 0.000 0.458 141 Y N 3.041 123.409 120.300 0.113 0.000 1.967 141 Y HA -0.388 4.162 4.550 -0.000 0.000 0.260 141 Y C 1.570 177.541 175.900 0.117 0.000 1.181 141 Y CA 2.572 60.733 58.100 0.103 0.000 1.097 141 Y CB -0.037 38.475 38.460 0.086 0.000 0.934 141 Y HN 0.301 nan 8.280 nan 0.000 0.492 142 E N -0.481 119.679 120.200 -0.066 0.000 2.085 142 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 142 E C 2.151 178.713 176.600 -0.062 0.000 0.994 142 E CA 1.599 57.905 56.400 -0.158 0.000 0.801 142 E CB -0.906 28.811 29.700 0.028 0.000 0.743 142 E HN 0.746 nan 8.360 nan 0.000 0.453 143 W N 1.380 122.628 121.300 -0.087 0.000 2.381 143 W HA -0.187 4.473 4.660 -0.000 0.000 0.301 143 W C 1.697 178.148 176.519 -0.113 0.000 1.205 143 W CA 1.575 58.867 57.345 -0.089 0.000 1.285 143 W CB -0.039 29.399 29.460 -0.038 0.000 1.133 143 W HN 0.092 nan 8.180 nan 0.000 0.521 144 E N 0.047 120.284 120.200 0.061 0.000 2.153 144 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 144 E C 2.160 178.668 176.600 -0.153 0.000 0.988 144 E CA 2.283 58.672 56.400 -0.018 0.000 0.811 144 E CB -0.524 29.247 29.700 0.120 0.000 0.746 144 E HN 0.015 nan 8.360 nan 0.000 0.466 145 T N -0.802 113.623 114.554 -0.215 0.000 2.720 145 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 145 T C 1.726 176.198 174.700 -0.380 0.000 1.037 145 T CA 1.312 63.248 62.100 -0.274 0.000 1.144 145 T CB -0.665 67.979 68.868 -0.373 0.000 0.864 145 T HN 0.411 nan 8.240 nan 0.000 0.444 146 G N 1.936 110.437 108.800 -0.498 0.000 2.418 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 146 G C 1.678 176.245 174.900 -0.554 0.000 1.158 146 G CA 0.599 45.321 45.100 -0.631 0.000 0.771 146 G HN 0.391 nan 8.290 nan 0.000 0.545 147 N N 0.469 118.864 118.700 -0.508 0.000 2.120 147 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 147 N C 2.379 177.765 175.510 -0.206 0.000 1.024 147 N CA 1.260 54.094 53.050 -0.360 0.000 0.852 147 N CB -0.490 37.841 38.487 -0.259 0.000 1.003 147 N HN 0.199 nan 8.380 nan 0.000 0.424 148 V N 1.798 121.618 119.914 -0.157 0.000 2.407 148 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 148 V C 2.295 178.374 176.094 -0.025 0.000 1.055 148 V CA 1.106 63.367 62.300 -0.065 0.000 1.049 148 V CB -0.382 31.420 31.823 -0.034 0.000 0.662 148 V HN 0.239 nan 8.190 nan 0.000 0.455 149 I N -0.171 120.348 120.570 -0.086 0.000 2.163 149 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 149 I C 2.396 178.596 176.117 0.139 0.000 1.081 149 I CA 1.325 62.647 61.300 0.036 0.000 1.353 149 I CB -0.387 37.543 38.000 -0.116 0.000 1.054 149 I HN 0.166 nan 8.210 nan 0.000 0.407 150 V N 0.895 120.756 119.914 -0.088 0.000 2.332 150 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 150 V C 2.478 178.637 176.094 0.108 0.000 1.055 150 V CA 2.248 64.520 62.300 -0.046 0.000 1.038 150 V CB -0.850 30.775 31.823 -0.329 0.000 0.651 150 V HN 0.533 nan 8.190 nan 0.000 0.450 151 E N 0.310 120.533 120.200 0.038 0.000 2.085 151 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 151 E C 2.166 178.833 176.600 0.112 0.000 0.994 151 E CA 1.937 58.370 56.400 0.056 0.000 0.801 151 E CB -0.190 29.519 29.700 0.016 0.000 0.743 151 E HN 0.647 nan 8.360 nan 0.000 0.453 152 T N 0.422 115.072 114.554 0.160 0.000 2.652 152 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 152 T C 1.421 176.204 174.700 0.139 0.000 1.039 152 T CA 1.615 63.802 62.100 0.144 0.000 1.153 152 T CB -0.450 68.526 68.868 0.180 0.000 0.863 152 T HN 0.175 nan 8.240 nan 0.000 0.428 153 F N 1.334 121.331 119.950 0.078 0.000 2.186 153 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 153 F C 2.487 178.316 175.800 0.047 0.000 1.090 153 F CA 0.721 58.763 58.000 0.070 0.000 1.307 153 F CB -0.479 38.584 39.000 0.105 0.000 1.019 153 F HN 0.223 nan 8.300 nan 0.000 0.489 154 E N 0.133 120.473 120.200 0.235 0.000 2.028 154 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 154 E C 2.140 178.781 176.600 0.068 0.000 0.984 154 E CA 0.912 57.391 56.400 0.131 0.000 0.800 154 E CB -0.041 29.720 29.700 0.103 0.000 0.758 154 E HN 0.222 nan 8.360 nan 0.000 0.448 155 K N 0.433 120.864 120.400 0.052 0.000 2.280 155 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 155 K C 1.692 178.292 176.600 0.000 0.000 1.047 155 K CA 1.000 57.300 56.287 0.022 0.000 0.942 155 K CB -0.016 32.495 32.500 0.018 0.000 0.739 155 K HN 0.249 nan 8.250 nan 0.000 0.457 156 Q N -0.475 119.317 119.800 -0.014 0.000 2.282 156 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 156 Q C 0.354 176.319 176.000 -0.058 0.000 0.878 156 Q CA 0.096 55.866 55.803 -0.055 0.000 0.944 156 Q CB 0.908 29.580 28.738 -0.110 0.000 1.100 156 Q HN 0.412 nan 8.270 nan 0.000 0.509 157 G N 2.696 111.486 108.800 -0.016 0.000 2.323 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.292 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.292 157 G C -0.111 174.776 174.900 -0.022 0.000 1.040 157 G CA 0.429 45.526 45.100 -0.006 0.000 0.942 157 G HN 0.498 nan 8.290 nan 0.000 0.506 158 I N -0.822 119.737 120.570 -0.018 0.000 2.404 158 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 158 I C -0.679 175.520 176.117 0.136 0.000 0.992 158 I CA -1.114 60.165 61.300 -0.034 0.000 1.149 158 I CB 1.455 39.303 38.000 -0.252 0.000 1.315 158 I HN 0.006 nan 8.210 nan 0.000 0.446 159 D N 5.976 126.439 120.400 0.106 0.000 2.325 159 D HA 0.254 4.894 4.640 -0.000 0.000 0.251 159 D C 0.998 177.382 176.300 0.141 0.000 1.196 159 D CA 0.127 54.191 54.000 0.107 0.000 0.866 159 D CB 1.956 42.804 40.800 0.079 0.000 1.101 159 D HN 0.719 nan 8.370 nan 0.000 0.476 160 A N 3.901 126.692 122.820 -0.047 0.000 2.076 160 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 160 A C 1.949 179.592 177.584 0.097 0.000 1.160 160 A CA 1.769 53.665 52.037 -0.235 0.000 0.653 160 A CB -0.300 17.778 19.000 -1.538 0.000 0.801 160 A HN 0.625 nan 8.150 nan 0.000 0.455 161 A N -1.354 121.504 122.820 0.063 0.000 2.169 161 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 161 A C 1.859 179.554 177.584 0.185 0.000 1.153 161 A CA 1.107 53.226 52.037 0.138 0.000 0.756 161 A CB -0.160 18.898 19.000 0.097 0.000 0.813 161 A HN 0.641 nan 8.150 nan 0.000 0.471 162 Q N -2.342 117.549 119.800 0.152 0.000 2.246 162 Q HA 0.320 4.660 4.340 -0.000 0.000 0.222 162 Q C -0.246 175.767 176.000 0.021 0.000 0.851 162 Q CA 0.059 55.897 55.803 0.058 0.000 0.945 162 Q CB 0.691 29.424 28.738 -0.007 0.000 1.122 162 Q HN 0.463 nan 8.270 nan 0.000 0.508 163 M N 1.740 121.456 119.600 0.193 0.000 2.067 163 M HA 0.249 4.729 4.480 -0.000 0.000 0.214 163 M C -2.495 173.963 176.300 0.264 0.000 0.891 163 M CA -2.277 53.188 55.300 0.276 0.000 0.697 163 M CB 1.399 34.167 32.600 0.280 0.000 1.616 163 M HN -0.271 nan 8.290 nan 0.000 0.354 164 P HA 0.238 nan 4.420 nan 0.000 0.285 164 P C 0.071 176.832 177.300 -0.899 0.000 1.521 164 P CA 0.506 63.259 63.100 -0.578 0.000 0.792 164 P CB -0.276 31.275 31.700 -0.247 0.000 1.613 165 G N -1.695 106.708 108.800 -0.660 0.000 2.673 165 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 165 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 165 G C -2.226 172.543 174.900 -0.218 0.000 1.450 165 G CA -0.408 44.380 45.100 -0.520 0.000 0.837 165 G HN 0.069 nan 8.290 nan 0.000 0.505 166 V N 0.369 120.231 119.914 -0.087 0.000 3.167 166 V HA 0.698 4.818 4.120 -0.000 0.000 0.293 166 V C -1.518 174.639 176.094 0.105 0.000 1.379 166 V CA -0.860 61.525 62.300 0.142 0.000 1.019 166 V CB 2.098 34.212 31.823 0.485 0.000 1.115 166 V HN 0.786 nan 8.190 nan 0.000 0.442 167 L N 5.030 126.301 121.223 0.080 0.000 2.313 167 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 167 L C -0.649 176.297 176.870 0.127 0.000 1.013 167 L CA -0.964 53.922 54.840 0.076 0.000 0.816 167 L CB 1.901 43.972 42.059 0.021 0.000 1.236 167 L HN 0.407 nan 8.230 nan 0.000 0.419 168 V N 3.089 123.095 119.914 0.154 0.000 2.348 168 V HA 0.123 4.243 4.120 -0.000 0.000 0.270 168 V C 0.496 176.713 176.094 0.206 0.000 1.037 168 V CA -0.534 61.871 62.300 0.176 0.000 0.872 168 V CB 0.675 32.602 31.823 0.173 0.000 1.002 168 V HN 0.601 nan 8.190 nan 0.000 0.464 169 H N 4.393 123.527 119.070 0.106 0.000 3.209 169 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 169 H C 1.325 176.720 175.328 0.111 0.000 0.936 169 H CA 1.590 57.693 56.048 0.092 0.000 1.392 169 H CB 0.485 30.291 29.762 0.073 0.000 1.349 169 H HN 0.996 nan 8.280 nan 0.000 0.568 170 S N 1.557 117.350 115.700 0.156 0.000 3.146 170 S HA -0.305 4.164 4.470 -0.000 0.000 0.285 170 S C 0.963 175.649 174.600 0.144 0.000 1.293 170 S CA 1.683 59.977 58.200 0.157 0.000 1.137 170 S CB -1.486 61.866 63.200 0.255 0.000 1.357 170 S HN 0.969 nan 8.310 nan 0.000 0.678 171 H N -0.313 118.775 119.070 0.029 0.000 2.772 171 H HA 0.537 5.093 4.556 -0.000 0.000 0.222 171 H C 0.914 176.101 175.328 -0.237 0.000 1.135 171 H CA 0.502 56.526 56.048 -0.039 0.000 1.513 171 H CB 0.902 30.727 29.762 0.104 0.000 1.377 171 H HN 0.469 nan 8.280 nan 0.000 0.524 172 G N -0.036 108.745 108.800 -0.030 0.000 2.340 172 G HA2 0.228 4.188 3.960 -0.000 0.000 0.299 172 G HA3 0.228 4.188 3.960 -0.000 0.000 0.299 172 G C -3.064 171.776 174.900 -0.100 0.000 1.291 172 G CA -0.825 44.157 45.100 -0.196 0.000 0.841 172 G HN 0.254 nan 8.290 nan 0.000 0.500 173 P HA 0.652 nan 4.420 nan 0.000 0.281 173 P C -1.513 175.759 177.300 -0.046 0.000 1.249 173 P CA -0.304 62.773 63.100 -0.039 0.000 0.810 173 P CB 1.430 33.082 31.700 -0.079 0.000 1.008 174 F N 0.586 120.563 119.950 0.044 0.000 2.561 174 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 174 F C 0.138 175.906 175.800 -0.054 0.000 1.126 174 F CA -0.271 57.791 58.000 0.104 0.000 0.918 174 F CB 2.158 41.241 39.000 0.138 0.000 1.199 174 F HN 0.386 nan 8.300 nan 0.000 0.444 175 A N 2.871 125.771 122.820 0.133 0.000 2.479 175 A HA 0.952 5.272 4.320 -0.000 0.000 0.296 175 A C -1.986 175.684 177.584 0.144 0.000 1.121 175 A CA -0.669 51.297 52.037 -0.117 0.000 0.743 175 A CB 1.375 20.356 19.000 -0.033 0.000 1.323 175 A HN 0.879 nan 8.150 nan 0.000 0.415 176 W N -1.186 120.193 121.300 0.131 0.000 2.988 176 W HA 0.809 5.469 4.660 -0.000 0.000 0.355 176 W C -0.127 176.450 176.519 0.096 0.000 1.233 176 W CA -0.481 56.920 57.345 0.093 0.000 1.176 176 W CB 0.576 30.061 29.460 0.042 0.000 1.477 176 W HN 1.440 nan 8.180 nan 0.000 0.582 177 G N -0.298 108.734 108.800 0.386 0.000 2.554 177 G HA2 0.262 4.222 3.960 -0.000 0.000 0.306 177 G HA3 0.262 4.222 3.960 -0.000 0.000 0.306 177 G C -0.334 174.694 174.900 0.213 0.000 1.320 177 G CA -0.815 44.435 45.100 0.249 0.000 0.800 177 G HN 0.485 nan 8.290 nan 0.000 0.481 178 K N -0.276 120.205 120.400 0.136 0.000 2.147 178 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 178 K C 0.737 177.397 176.600 0.101 0.000 1.049 178 K CA 1.834 58.183 56.287 0.103 0.000 0.936 178 K CB -0.176 32.355 32.500 0.052 0.000 0.722 178 K HN 0.587 nan 8.250 nan 0.000 0.446 179 N N -3.020 115.738 118.700 0.096 0.000 3.277 179 N HA 0.303 5.042 4.740 -0.000 0.000 0.278 179 N C 0.162 175.736 175.510 0.107 0.000 1.544 179 N CA -0.176 52.931 53.050 0.095 0.000 0.869 179 N CB 0.471 38.987 38.487 0.048 0.000 1.584 179 N HN -0.184 nan 8.380 nan 0.000 0.564 180 A N -0.085 122.800 122.820 0.109 0.000 1.873 180 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 180 A C 1.872 179.494 177.584 0.064 0.000 1.193 180 A CA 2.276 54.385 52.037 0.120 0.000 0.629 180 A CB -1.345 17.725 19.000 0.117 0.000 0.826 180 A HN 0.875 nan 8.150 nan 0.000 0.447 181 E N -0.459 119.742 120.200 0.002 0.000 2.058 181 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 181 E C 1.729 178.182 176.600 -0.244 0.000 0.997 181 E CA 1.643 57.983 56.400 -0.100 0.000 0.801 181 E CB -0.301 29.319 29.700 -0.134 0.000 0.746 181 E HN 0.553 nan 8.360 nan 0.000 0.450 182 D N -0.311 119.978 120.400 -0.185 0.000 2.149 182 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 182 D C 1.807 178.105 176.300 -0.003 0.000 0.990 182 D CA 1.642 55.552 54.000 -0.151 0.000 0.839 182 D CB -0.160 40.616 40.800 -0.041 0.000 0.948 182 D HN 0.329 nan 8.370 nan 0.000 0.460 183 A N -0.347 122.509 122.820 0.060 0.000 1.898 183 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 183 A C 2.482 180.124 177.584 0.097 0.000 1.181 183 A CA 1.328 53.436 52.037 0.118 0.000 0.620 183 A CB -0.743 18.368 19.000 0.186 0.000 0.819 183 A HN 0.197 nan 8.150 nan 0.000 0.442 184 V N -0.114 119.847 119.914 0.079 0.000 2.343 184 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 184 V C 2.301 178.451 176.094 0.094 0.000 1.051 184 V CA 2.268 64.611 62.300 0.072 0.000 1.036 184 V CB -1.170 30.692 31.823 0.066 0.000 0.654 184 V HN 0.716 nan 8.190 nan 0.000 0.451 185 H N -0.101 118.943 119.070 -0.044 0.000 2.353 185 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 185 H C 2.277 177.552 175.328 -0.089 0.000 1.090 185 H CA 1.397 57.406 56.048 -0.065 0.000 1.327 185 H CB 0.055 29.841 29.762 0.040 0.000 1.383 185 H HN 0.412 nan 8.280 nan 0.000 0.508 186 N N 0.680 119.453 118.700 0.122 0.000 2.244 186 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 186 N C 1.995 177.557 175.510 0.085 0.000 1.016 186 N CA 0.962 54.042 53.050 0.051 0.000 0.866 186 N CB -0.296 38.206 38.487 0.025 0.000 0.980 186 N HN 0.328 nan 8.380 nan 0.000 0.430 187 A N 1.210 124.059 122.820 0.050 0.000 1.898 187 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 187 A C 2.231 179.807 177.584 -0.014 0.000 1.181 187 A CA 1.247 53.299 52.037 0.024 0.000 0.620 187 A CB -0.608 18.403 19.000 0.019 0.000 0.819 187 A HN 0.351 nan 8.150 nan 0.000 0.442 188 I N -1.227 119.307 120.570 -0.061 0.000 2.315 188 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 188 I C 1.901 177.954 176.117 -0.107 0.000 1.117 188 I CA 1.674 62.917 61.300 -0.094 0.000 1.404 188 I CB -0.491 37.401 38.000 -0.180 0.000 1.071 188 I HN 0.016 nan 8.210 nan 0.000 0.419 189 V N 0.764 120.579 119.914 -0.165 0.000 2.427 189 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 189 V C 2.542 178.605 176.094 -0.053 0.000 1.051 189 V CA 1.718 63.896 62.300 -0.203 0.000 1.048 189 V CB -0.903 30.601 31.823 -0.533 0.000 0.666 189 V HN 0.581 nan 8.190 nan 0.000 0.456 190 L N 1.040 122.279 121.223 0.027 0.000 2.012 190 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 190 L C 2.397 179.165 176.870 -0.170 0.000 1.073 190 L CA 2.558 57.291 54.840 -0.179 0.000 0.748 190 L CB -1.057 40.910 42.059 -0.153 0.000 0.891 190 L HN 0.461 nan 8.230 nan 0.000 0.431 191 E N -0.249 119.915 120.200 -0.061 0.000 2.077 191 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 191 E C 2.096 178.725 176.600 0.048 0.000 0.989 191 E CA 1.513 57.928 56.400 0.025 0.000 0.800 191 E CB -0.231 29.505 29.700 0.060 0.000 0.746 191 E HN 0.536 nan 8.360 nan 0.000 0.452 192 E N -0.294 119.900 120.200 -0.010 0.000 2.038 192 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 192 E C 2.120 178.737 176.600 0.028 0.000 1.000 192 E CA 1.865 58.264 56.400 -0.002 0.000 0.803 192 E CB -0.330 29.338 29.700 -0.053 0.000 0.750 192 E HN 0.320 nan 8.360 nan 0.000 0.448 193 V N -1.602 118.272 119.914 -0.067 0.000 2.809 193 V HA -0.001 4.119 4.120 -0.000 0.000 0.256 193 V C 2.092 178.103 176.094 -0.138 0.000 1.080 193 V CA 1.484 63.722 62.300 -0.103 0.000 1.102 193 V CB -0.766 30.897 31.823 -0.268 0.000 0.705 193 V HN 0.261 nan 8.190 nan 0.000 0.475 194 A N -0.155 122.578 122.820 -0.145 0.000 1.873 194 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 194 A C 2.159 179.906 177.584 0.272 0.000 1.186 194 A CA 1.803 53.769 52.037 -0.117 0.000 0.616 194 A CB -0.925 18.073 19.000 -0.003 0.000 0.823 194 A HN 0.707 nan 8.150 nan 0.000 0.442 195 Y N 0.425 120.788 120.300 0.105 0.000 2.089 195 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 195 Y C 2.399 178.393 175.900 0.156 0.000 1.139 195 Y CA 2.391 60.497 58.100 0.010 0.000 1.123 195 Y CB -0.331 37.971 38.460 -0.263 0.000 0.980 195 Y HN 0.265 nan 8.280 nan 0.000 0.493 196 M N -0.508 119.257 119.600 0.275 0.000 2.213 196 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 196 M C 2.358 178.747 176.300 0.147 0.000 1.062 196 M CA 1.469 56.902 55.300 0.221 0.000 1.105 196 M CB -0.835 31.881 32.600 0.194 0.000 1.385 196 M HN 0.485 nan 8.290 nan 0.000 0.417 197 G N 0.824 109.711 108.800 0.146 0.000 2.432 197 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 197 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 197 G C 1.498 176.599 174.900 0.335 0.000 1.135 197 G CA 0.546 45.775 45.100 0.215 0.000 0.767 197 G HN 0.389 nan 8.290 nan 0.000 0.550 198 I N -0.363 120.320 120.570 0.188 0.000 2.142 198 I HA -0.110 4.060 4.170 -0.000 0.000 0.240 198 I C 2.305 178.119 176.117 -0.504 0.000 1.078 198 I CA 1.059 62.182 61.300 -0.295 0.000 1.343 198 I CB -0.226 37.361 38.000 -0.689 0.000 1.046 198 I HN 0.091 nan 8.210 nan 0.000 0.405 199 F N 0.550 120.434 119.950 -0.111 0.000 2.456 199 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 199 F C 2.692 178.475 175.800 -0.029 0.000 1.104 199 F CA 0.770 58.714 58.000 -0.094 0.000 1.435 199 F CB -0.895 38.019 39.000 -0.144 0.000 1.078 199 F HN 0.311 nan 8.300 nan 0.000 0.546 200 C N 0.205 119.580 119.300 0.125 0.000 2.446 200 C HA 0.013 4.473 4.460 -0.000 0.000 0.279 200 C C 2.737 177.762 174.990 0.059 0.000 1.366 200 C CA 0.242 59.318 59.018 0.097 0.000 1.763 200 C CB -1.331 26.464 27.740 0.091 0.000 1.929 200 C HN 0.528 nan 8.230 nan 0.000 0.509 201 R N 0.916 121.439 120.500 0.037 0.000 2.075 201 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 201 R C 2.537 178.827 176.300 -0.016 0.000 1.126 201 R CA 1.774 57.881 56.100 0.012 0.000 0.963 201 R CB -0.644 29.653 30.300 -0.005 0.000 0.858 201 R HN 0.736 nan 8.270 nan 0.000 0.435 202 Q N 0.481 120.257 119.800 -0.039 0.000 2.096 202 Q HA -0.157 4.182 4.340 -0.000 0.000 0.204 202 Q C 2.169 178.182 176.000 0.021 0.000 0.982 202 Q CA 1.614 57.404 55.803 -0.022 0.000 0.850 202 Q CB -0.017 28.718 28.738 -0.005 0.000 0.901 202 Q HN 0.447 nan 8.270 nan 0.000 0.422 203 L N -0.493 120.758 121.223 0.047 0.000 2.093 203 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 203 L C 0.767 177.654 176.870 0.028 0.000 1.085 203 L CA 0.745 55.611 54.840 0.045 0.000 0.755 203 L CB 0.006 42.100 42.059 0.057 0.000 0.904 203 L HN 0.138 nan 8.230 nan 0.000 0.435 204 A N -0.641 122.194 122.820 0.025 0.000 3.030 204 A HA 0.376 4.696 4.320 -0.000 0.000 0.335 204 A C -1.776 175.814 177.584 0.011 0.000 1.089 204 A CA -0.963 51.085 52.037 0.017 0.000 0.807 204 A CB 0.148 19.161 19.000 0.021 0.000 1.099 204 A HN -0.061 nan 8.150 nan 0.000 0.474 205 P HA -0.177 nan 4.420 nan 0.000 0.219 205 P C 0.518 177.817 177.300 -0.001 0.000 1.146 205 P CA 1.368 64.465 63.100 -0.006 0.000 0.808 205 P CB 0.393 32.085 31.700 -0.014 0.000 0.779 206 Q N -0.857 118.944 119.800 0.001 0.000 2.188 206 Q HA 0.246 4.586 4.340 -0.000 0.000 0.212 206 Q C 0.511 176.513 176.000 0.004 0.000 0.846 206 Q CA -0.320 55.484 55.803 0.001 0.000 0.989 206 Q CB -0.292 28.446 28.738 -0.001 0.000 1.114 206 Q HN 0.248 nan 8.270 nan 0.000 0.488 207 L N 3.307 124.535 121.223 0.008 0.000 2.513 207 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 207 L C -1.901 174.972 176.870 0.004 0.000 1.187 207 L CA -0.977 53.869 54.840 0.009 0.000 0.895 207 L CB 0.598 42.668 42.059 0.017 0.000 1.147 207 L HN 0.170 nan 8.230 nan 0.000 0.483 208 P HA 0.219 nan 4.420 nan 0.000 0.279 208 P C -1.004 176.286 177.300 -0.016 0.000 1.252 208 P CA -0.687 62.407 63.100 -0.009 0.000 0.811 208 P CB 0.875 32.569 31.700 -0.009 0.000 1.035 209 D N 0.847 121.229 120.400 -0.029 0.000 2.390 209 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 209 D C 0.873 177.148 176.300 -0.043 0.000 1.189 209 D CA 0.285 54.256 54.000 -0.049 0.000 0.887 209 D CB 0.119 40.875 40.800 -0.072 0.000 1.198 209 D HN 0.382 nan 8.370 nan 0.000 0.444 210 M N -0.244 119.324 119.600 -0.053 0.000 2.245 210 M HA 0.052 4.532 4.480 -0.000 0.000 0.312 210 M C -0.139 176.147 176.300 -0.023 0.000 1.070 210 M CA -0.046 55.234 55.300 -0.033 0.000 1.162 210 M CB 0.058 32.634 32.600 -0.039 0.000 1.448 210 M HN 0.150 nan 8.290 nan 0.000 0.446 211 Q N 1.741 121.541 119.800 -0.001 0.000 2.286 211 Q HA -0.098 4.242 4.340 -0.000 0.000 0.290 211 Q C 0.704 176.713 176.000 0.015 0.000 1.049 211 Q CA 0.081 55.889 55.803 0.008 0.000 0.923 211 Q CB 0.690 29.442 28.738 0.023 0.000 1.183 211 Q HN 0.728 nan 8.270 nan 0.000 0.383 212 Q N 1.926 121.729 119.800 0.005 0.000 2.135 212 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 212 Q C 1.339 177.371 176.000 0.054 0.000 0.981 212 Q CA 2.471 58.281 55.803 0.012 0.000 0.856 212 Q CB -0.073 28.661 28.738 -0.006 0.000 0.902 212 Q HN 0.832 nan 8.270 nan 0.000 0.425 213 T N 0.701 115.285 114.554 0.049 0.000 2.746 213 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 213 T C 1.553 176.304 174.700 0.085 0.000 1.039 213 T CA 1.262 63.398 62.100 0.060 0.000 1.142 213 T CB -0.356 68.536 68.868 0.041 0.000 0.866 213 T HN 0.256 nan 8.240 nan 0.000 0.444 214 L N 0.805 122.085 121.223 0.095 0.000 2.056 214 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 214 L C 2.150 179.151 176.870 0.219 0.000 1.078 214 L CA 1.334 56.267 54.840 0.155 0.000 0.749 214 L CB -0.689 41.450 42.059 0.132 0.000 0.901 214 L HN 0.237 nan 8.230 nan 0.000 0.433 215 L N -0.614 120.706 121.223 0.161 0.000 2.017 215 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 215 L C 2.254 179.302 176.870 0.296 0.000 1.073 215 L CA 1.642 56.603 54.840 0.201 0.000 0.745 215 L CB -0.461 41.670 42.059 0.120 0.000 0.894 215 L HN 0.425 nan 8.230 nan 0.000 0.432 216 N N 0.071 118.925 118.700 0.257 0.000 2.084 216 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 216 N C 1.788 177.370 175.510 0.120 0.000 1.030 216 N CA 0.916 54.107 53.050 0.234 0.000 0.849 216 N CB -0.344 38.250 38.487 0.179 0.000 1.012 216 N HN 0.171 nan 8.380 nan 0.000 0.423 217 K N 1.187 121.638 120.400 0.085 0.000 2.020 217 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 217 K C 1.841 178.388 176.600 -0.087 0.000 1.050 217 K CA 1.470 57.742 56.287 -0.024 0.000 0.929 217 K CB -0.560 31.901 32.500 -0.065 0.000 0.714 217 K HN 0.432 nan 8.250 nan 0.000 0.443 218 H N -1.720 117.384 119.070 0.056 0.000 2.333 218 H HA -0.129 4.427 4.556 -0.000 0.000 0.302 218 H C 2.080 177.418 175.328 0.018 0.000 1.075 218 H CA 1.759 57.835 56.048 0.047 0.000 1.348 218 H CB -0.314 29.499 29.762 0.086 0.000 1.393 218 H HN 0.258 nan 8.280 nan 0.000 0.509 219 Y N 0.946 121.287 120.300 0.069 0.000 2.163 219 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 219 Y C 2.289 178.090 175.900 -0.165 0.000 1.136 219 Y CA 0.761 58.799 58.100 -0.104 0.000 1.147 219 Y CB -0.262 38.039 38.460 -0.264 0.000 0.987 219 Y HN -0.020 nan 8.280 nan 0.000 0.509 220 L N 0.569 121.738 121.223 -0.091 0.000 2.201 220 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 220 L C 2.517 179.319 176.870 -0.113 0.000 1.105 220 L CA 1.525 56.297 54.840 -0.113 0.000 0.775 220 L CB -1.128 40.890 42.059 -0.069 0.000 0.913 220 L HN 0.203 nan 8.230 nan 0.000 0.440 221 R N -0.177 120.258 120.500 -0.109 0.000 2.080 221 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 221 R C 1.077 177.294 176.300 -0.139 0.000 1.137 221 R CA 1.324 57.355 56.100 -0.116 0.000 0.943 221 R CB 0.095 30.315 30.300 -0.133 0.000 0.846 221 R HN 0.243 nan 8.270 nan 0.000 0.431 222 K N -0.602 119.696 120.400 -0.170 0.000 2.488 222 K HA 0.167 4.487 4.320 -0.000 0.000 0.255 222 K C -0.212 176.234 176.600 -0.257 0.000 1.036 222 K CA -0.220 55.902 56.287 -0.274 0.000 0.990 222 K CB 0.141 32.391 32.500 -0.416 0.000 1.304 222 K HN 0.253 nan 8.250 nan 0.000 0.505 223 H N 0.000 118.859 119.070 -0.351 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.865 56.048 -0.305 0.000 1.023 223 H CB 0.000 29.453 29.762 -0.514 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496