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 4tms_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 L N 2.188 123.491 121.223 0.133 0.000 2.083 2 L HA -0.111 4.229 4.340 0.000 0.000 0.209 2 L C 2.025 179.073 176.870 0.296 0.000 1.083 2 L CA 2.589 57.547 54.840 0.197 0.000 0.752 2 L CB -0.376 41.799 42.059 0.193 0.000 0.899 2 L HN 0.821 nan 8.230 nan 0.000 0.433 3 E N -1.754 118.597 120.200 0.251 0.000 2.502 3 E HA -0.223 4.127 4.350 0.000 0.000 0.194 3 E C 1.818 178.598 176.600 0.300 0.000 1.062 3 E CA 0.274 56.867 56.400 0.322 0.000 0.867 3 E CB -0.204 29.631 29.700 0.224 0.000 0.888 3 E HN 0.461 nan 8.360 nan 0.000 0.510 4 Q N 1.803 121.714 119.800 0.185 0.000 2.112 4 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 4 Q C -0.743 175.313 176.000 0.094 0.000 0.987 4 Q CA 2.118 57.989 55.803 0.113 0.000 0.858 4 Q CB -1.119 27.654 28.738 0.058 0.000 0.905 4 Q HN 0.319 nan 8.270 nan 0.000 0.420 5 P HA -0.180 nan 4.420 nan 0.000 0.217 5 P C 0.634 178.029 177.300 0.157 0.000 1.148 5 P CA 1.226 64.343 63.100 0.028 0.000 0.828 5 P CB -0.260 31.305 31.700 -0.225 0.000 0.783 6 Y N 0.079 120.501 120.300 0.204 0.000 2.263 6 Y HA -0.080 4.471 4.550 0.000 0.000 0.292 6 Y C 1.932 177.872 175.900 0.066 0.000 1.130 6 Y CA 1.312 59.512 58.100 0.167 0.000 1.179 6 Y CB -0.880 37.698 38.460 0.197 0.000 0.998 6 Y HN -0.190 nan 8.280 nan 0.000 0.532 7 L N -0.429 120.742 121.223 -0.087 0.000 2.131 7 L HA -0.119 4.221 4.340 0.000 0.000 0.206 7 L C 1.948 178.714 176.870 -0.174 0.000 1.087 7 L CA 1.052 55.784 54.840 -0.180 0.000 0.767 7 L CB -0.540 41.505 42.059 -0.022 0.000 0.917 7 L HN 0.075 nan 8.230 nan 0.000 0.441 8 D N 0.485 120.827 120.400 -0.097 0.000 2.144 8 D HA -0.205 4.435 4.640 0.000 0.000 0.199 8 D C 2.250 178.455 176.300 -0.158 0.000 0.984 8 D CA 1.022 54.966 54.000 -0.092 0.000 0.834 8 D CB -0.195 40.585 40.800 -0.033 0.000 0.955 8 D HN 0.216 nan 8.370 nan 0.000 0.465 9 L N 0.580 121.669 121.223 -0.223 0.000 2.042 9 L HA -0.196 4.144 4.340 0.000 0.000 0.210 9 L C 2.187 178.814 176.870 -0.404 0.000 1.076 9 L CA 1.567 56.163 54.840 -0.406 0.000 0.749 9 L CB -0.274 41.524 42.059 -0.434 0.000 0.893 9 L HN -0.011 nan 8.230 nan 0.000 0.432 10 A N -0.375 122.186 122.820 -0.432 0.000 1.929 10 A HA -0.245 4.075 4.320 0.000 0.000 0.216 10 A C 2.350 179.797 177.584 -0.229 0.000 1.176 10 A CA 1.712 53.541 52.037 -0.347 0.000 0.628 10 A CB -0.381 18.375 19.000 -0.406 0.000 0.816 10 A HN 0.407 nan 8.150 nan 0.000 0.444 11 K N -0.001 120.277 120.400 -0.203 0.000 2.001 11 K HA -0.177 4.144 4.320 0.000 0.000 0.208 11 K C 2.179 178.693 176.600 -0.143 0.000 1.048 11 K CA 1.776 57.975 56.287 -0.146 0.000 0.932 11 K CB -0.206 32.224 32.500 -0.116 0.000 0.715 11 K HN 0.394 nan 8.250 nan 0.000 0.437 12 K N 0.369 120.678 120.400 -0.152 0.000 2.074 12 K HA -0.142 4.179 4.320 0.000 0.000 0.209 12 K C 1.759 178.265 176.600 -0.156 0.000 1.048 12 K CA 1.586 57.789 56.287 -0.139 0.000 0.926 12 K CB -0.007 32.409 32.500 -0.140 0.000 0.713 12 K HN 0.024 nan 8.250 nan 0.000 0.444 13 V N 1.530 121.330 119.914 -0.190 0.000 2.490 13 V HA -0.230 3.891 4.120 0.000 0.000 0.250 13 V C 2.237 178.250 176.094 -0.136 0.000 1.061 13 V CA 1.445 63.654 62.300 -0.151 0.000 1.064 13 V CB -0.347 31.386 31.823 -0.151 0.000 0.670 13 V HN 0.336 nan 8.190 nan 0.000 0.461 14 L N -0.259 120.866 121.223 -0.163 0.000 2.056 14 L HA -0.159 4.181 4.340 0.000 0.000 0.207 14 L C 2.306 179.069 176.870 -0.178 0.000 1.078 14 L CA 1.604 56.322 54.840 -0.203 0.000 0.749 14 L CB -0.567 41.390 42.059 -0.171 0.000 0.901 14 L HN 0.344 nan 8.230 nan 0.000 0.433 15 D N -0.398 119.924 120.400 -0.130 0.000 2.194 15 D HA -0.105 4.535 4.640 0.000 0.000 0.204 15 D C 1.425 177.673 176.300 -0.087 0.000 0.964 15 D CA 1.069 55.010 54.000 -0.098 0.000 0.846 15 D CB 0.165 40.918 40.800 -0.077 0.000 0.962 15 D HN 0.425 nan 8.370 nan 0.000 0.490 16 E N -0.145 119.993 120.200 -0.103 0.000 2.676 16 E HA 0.244 4.594 4.350 0.000 0.000 0.222 16 E C 0.773 177.238 176.600 -0.225 0.000 0.968 16 E CA -0.286 56.038 56.400 -0.126 0.000 1.090 16 E CB 1.321 30.954 29.700 -0.113 0.000 1.066 16 E HN -0.013 nan 8.360 nan 0.000 0.496 17 G N 0.973 109.695 108.800 -0.130 0.000 2.491 17 G HA2 0.028 3.988 3.960 0.000 0.000 0.242 17 G HA3 0.028 3.988 3.960 0.000 0.000 0.242 17 G C -0.305 174.572 174.900 -0.038 0.000 1.266 17 G CA -0.277 44.773 45.100 -0.084 0.000 0.844 17 G HN 0.182 nan 8.290 nan 0.000 0.571 18 H N 1.172 120.323 119.070 0.135 0.000 2.620 18 H HA 0.124 4.680 4.556 0.001 0.000 0.313 18 H C -0.279 175.076 175.328 0.044 0.000 1.075 18 H CA -0.636 55.474 56.048 0.103 0.000 1.397 18 H CB 1.119 30.913 29.762 0.052 0.000 1.446 18 H HN 0.340 nan 8.280 nan 0.000 0.493 19 F N 3.337 123.252 119.950 -0.059 0.000 2.543 19 F HA 0.150 4.677 4.527 0.001 0.000 0.375 19 F C 0.326 176.007 175.800 -0.198 0.000 1.075 19 F CA 0.147 57.910 58.000 -0.396 0.000 1.225 19 F CB 0.291 39.063 39.000 -0.380 0.000 1.099 19 F HN 0.387 nan 8.300 nan 0.000 0.561 20 K N 8.703 129.009 120.400 -0.157 0.000 2.507 20 K HA 0.463 4.784 4.320 0.000 0.000 0.251 20 K C -2.764 173.739 176.600 -0.161 0.000 0.943 20 K CA -2.276 53.973 56.287 -0.063 0.000 0.794 20 K CB 1.804 34.241 32.500 -0.104 0.000 1.188 20 K HN 0.268 nan 8.250 nan 0.000 0.428 21 P HA 0.019 nan 4.420 nan 0.000 0.270 21 P C -1.174 176.063 177.300 -0.106 0.000 1.227 21 P CA 0.283 63.356 63.100 -0.045 0.000 0.788 21 P CB 0.709 32.407 31.700 -0.004 0.000 0.926 22 D N -0.208 120.139 120.400 -0.089 0.000 2.970 22 D HA 0.086 4.726 4.640 0.000 0.000 0.344 22 D C 1.055 177.347 176.300 -0.014 0.000 1.365 22 D CA -0.595 53.361 54.000 -0.073 0.000 0.910 22 D CB 0.228 40.945 40.800 -0.139 0.000 1.445 22 D HN 0.073 nan 8.370 nan 0.000 0.532 23 R N 0.113 120.631 120.500 0.030 0.000 2.103 23 R HA -0.024 4.316 4.340 0.000 0.000 0.242 23 R C 1.107 177.457 176.300 0.082 0.000 1.142 23 R CA 1.662 57.803 56.100 0.069 0.000 0.960 23 R CB -1.815 28.555 30.300 0.116 0.000 0.858 23 R HN 0.710 nan 8.270 nan 0.000 0.439 24 T N -1.196 113.428 114.554 0.117 0.000 2.913 24 T HA 0.106 4.457 4.350 0.000 0.000 0.287 24 T C 1.000 175.747 174.700 0.079 0.000 1.008 24 T CA -0.664 61.513 62.100 0.127 0.000 1.067 24 T CB 1.585 70.553 68.868 0.167 0.000 0.996 24 T HN 0.167 nan 8.240 nan 0.000 0.513 25 H N 1.304 120.363 119.070 -0.018 0.000 2.524 25 H HA 0.033 4.589 4.556 0.000 0.000 0.282 25 H C 0.214 175.554 175.328 0.020 0.000 1.016 25 H CA 0.753 56.785 56.048 -0.026 0.000 1.270 25 H CB -0.213 29.493 29.762 -0.093 0.000 1.394 25 H HN 0.652 nan 8.280 nan 0.000 0.568 26 T N 0.974 115.615 114.554 0.145 0.000 2.870 26 T HA 0.292 4.642 4.350 0.000 0.000 0.300 26 T C 0.738 175.530 174.700 0.155 0.000 0.989 26 T CA 0.087 62.273 62.100 0.145 0.000 1.139 26 T CB 1.383 70.302 68.868 0.084 0.000 0.920 26 T HN 0.341 nan 8.240 nan 0.000 0.537 27 G N 2.039 110.857 108.800 0.030 0.000 2.547 27 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 27 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 27 G C -0.031 174.614 174.900 -0.425 0.000 1.211 27 G CA -0.674 44.283 45.100 -0.238 0.000 0.950 27 G HN 0.846 nan 8.290 nan 0.000 0.504 28 T N -2.855 111.253 114.554 -0.743 0.000 2.916 28 T HA 0.610 4.961 4.350 0.000 0.000 0.292 28 T C -1.351 172.847 174.700 -0.836 0.000 1.064 28 T CA -0.748 60.945 62.100 -0.679 0.000 1.011 28 T CB 1.702 70.192 68.868 -0.631 0.000 1.152 28 T HN 0.357 nan 8.240 nan 0.000 0.510 29 Y N 1.139 121.247 120.300 -0.320 0.000 2.335 29 Y HA 0.618 5.168 4.550 0.001 0.000 0.338 29 Y C 0.793 176.624 175.900 -0.115 0.000 0.977 29 Y CA -0.311 57.678 58.100 -0.186 0.000 1.114 29 Y CB 1.992 40.378 38.460 -0.123 0.000 1.182 29 Y HN 1.080 nan 8.280 nan 0.000 0.463 30 S N 3.915 119.633 115.700 0.030 0.000 2.651 30 S HA 0.891 5.361 4.470 0.000 0.000 0.279 30 S C -1.003 173.640 174.600 0.071 0.000 1.148 30 S CA -0.873 57.358 58.200 0.051 0.000 0.837 30 S CB 1.799 65.036 63.200 0.062 0.000 1.138 30 S HN 0.674 nan 8.310 nan 0.000 0.478 31 I N -1.800 118.817 120.570 0.079 0.000 3.042 31 I HA 0.820 4.990 4.170 0.000 0.000 0.310 31 I C -1.599 174.670 176.117 0.253 0.000 1.117 31 I CA -1.409 59.967 61.300 0.127 0.000 1.003 31 I CB 2.101 40.108 38.000 0.011 0.000 1.228 31 I HN 0.749 nan 8.210 nan 0.000 0.443 32 F N 2.254 122.264 119.950 0.099 0.000 2.493 32 F HA 0.736 5.263 4.527 0.001 0.000 0.329 32 F C 0.267 176.138 175.800 0.118 0.000 1.126 32 F CA 0.050 58.113 58.000 0.105 0.000 0.937 32 F CB 1.739 40.801 39.000 0.103 0.000 1.146 32 F HN 0.985 nan 8.300 nan 0.000 0.442 33 G N 4.053 112.588 108.800 -0.441 0.000 3.081 33 G HA2 0.003 3.963 3.960 0.000 0.000 0.603 33 G HA3 0.003 3.963 3.960 0.000 0.000 0.603 33 G C -1.794 173.092 174.900 -0.023 0.000 1.106 33 G CA -0.389 44.508 45.100 -0.339 0.000 1.001 33 G HN 1.244 nan 8.290 nan 0.000 0.445 34 H N 0.482 119.535 119.070 -0.027 0.000 3.046 34 H HA 0.762 5.318 4.556 0.000 0.000 0.363 34 H C -0.628 174.769 175.328 0.115 0.000 1.203 34 H CA -0.380 55.693 56.048 0.042 0.000 1.169 34 H CB 2.062 31.832 29.762 0.015 0.000 1.851 34 H HN 0.673 nan 8.280 nan 0.000 0.546 35 Q N 3.834 123.382 119.800 -0.420 0.000 2.397 35 Q HA 0.629 4.969 4.340 0.000 0.000 0.275 35 Q C -1.546 174.340 176.000 -0.191 0.000 1.090 35 Q CA -0.960 54.732 55.803 -0.185 0.000 0.809 35 Q CB 2.030 30.654 28.738 -0.190 0.000 1.362 35 Q HN 0.694 nan 8.270 nan 0.000 0.431 36 M N 1.831 121.384 119.600 -0.079 0.000 2.593 36 M HA 0.598 5.078 4.480 0.000 0.000 0.290 36 M C -1.084 175.040 176.300 -0.294 0.000 1.244 36 M CA -0.827 54.393 55.300 -0.135 0.000 0.857 36 M CB 2.953 35.579 32.600 0.044 0.000 1.738 36 M HN 0.513 nan 8.290 nan 0.000 0.461 37 R N 1.084 121.289 120.500 -0.493 0.000 2.621 37 R HA 0.750 5.091 4.340 0.000 0.000 0.284 37 R C -2.278 173.678 176.300 -0.572 0.000 0.998 37 R CA -0.349 55.519 56.100 -0.387 0.000 0.895 37 R CB 1.815 31.968 30.300 -0.245 0.000 1.195 37 R HN 0.633 nan 8.270 nan 0.000 0.450 38 F N 1.623 121.569 119.950 -0.006 0.000 2.547 38 F HA 0.252 4.779 4.527 0.000 0.000 0.316 38 F C -0.191 175.650 175.800 0.069 0.000 1.121 38 F CA -0.874 57.162 58.000 0.061 0.000 0.911 38 F CB 1.977 41.052 39.000 0.124 0.000 1.179 38 F HN 0.377 nan 8.300 nan 0.000 0.443 39 D N 3.659 124.178 120.400 0.197 0.000 2.359 39 D HA 0.251 4.891 4.640 0.000 0.000 0.230 39 D C 0.497 176.904 176.300 0.178 0.000 1.118 39 D CA -0.102 53.987 54.000 0.149 0.000 0.844 39 D CB 1.122 41.978 40.800 0.094 0.000 1.059 39 D HN 0.582 nan 8.370 nan 0.000 0.493 40 L N 2.776 124.107 121.223 0.180 0.000 2.610 40 L HA -0.057 4.283 4.340 0.000 0.000 0.232 40 L C 2.047 179.024 176.870 0.178 0.000 1.149 40 L CA 0.488 55.449 54.840 0.200 0.000 0.872 40 L CB -0.247 41.917 42.059 0.175 0.000 0.992 40 L HN 0.387 nan 8.230 nan 0.000 0.447 41 S N -1.636 114.142 115.700 0.130 0.000 2.527 41 S HA -0.021 4.449 4.470 0.000 0.000 0.222 41 S C 1.694 176.364 174.600 0.117 0.000 0.985 41 S CA 0.116 58.385 58.200 0.116 0.000 0.921 41 S CB 0.065 63.317 63.200 0.086 0.000 0.772 41 S HN 0.141 nan 8.310 nan 0.000 0.529 42 K N 1.549 122.023 120.400 0.122 0.000 2.393 42 K HA 0.484 4.804 4.320 0.000 0.000 0.193 42 K C 0.834 177.510 176.600 0.125 0.000 1.026 42 K CA 0.440 56.793 56.287 0.111 0.000 1.064 42 K CB 0.358 32.921 32.500 0.105 0.000 0.833 42 K HN 0.571 nan 8.250 nan 0.000 0.521 43 G N -0.230 108.664 108.800 0.155 0.000 2.333 43 G HA2 0.007 3.967 3.960 0.000 0.000 0.330 43 G HA3 0.007 3.967 3.960 0.000 0.000 0.330 43 G C -1.736 173.277 174.900 0.188 0.000 1.465 43 G CA -1.180 44.014 45.100 0.157 0.000 0.996 43 G HN 0.010 nan 8.290 nan 0.000 0.655 44 F N 3.050 123.005 119.950 0.008 0.000 2.445 44 F HA 0.556 5.083 4.527 0.000 0.000 0.359 44 F C -1.193 174.566 175.800 -0.069 0.000 1.101 44 F CA -2.008 55.961 58.000 -0.052 0.000 1.177 44 F CB 1.731 40.606 39.000 -0.209 0.000 1.110 44 F HN 0.202 nan 8.300 nan 0.000 0.522 45 P HA 0.001 nan 4.420 nan 0.000 0.238 45 P C -0.638 176.362 177.300 -0.500 0.000 1.714 45 P CA 0.131 62.952 63.100 -0.465 0.000 0.908 45 P CB -0.122 31.207 31.700 -0.619 0.000 1.893 46 L N 1.240 122.275 121.223 -0.313 0.000 2.276 46 L HA 0.198 4.538 4.340 0.000 0.000 0.286 46 L C 0.310 177.129 176.870 -0.085 0.000 1.061 46 L CA -0.696 53.995 54.840 -0.249 0.000 0.807 46 L CB 0.417 42.259 42.059 -0.362 0.000 1.177 46 L HN 0.031 nan 8.230 nan 0.000 0.429 47 L N 4.741 125.914 121.223 -0.082 0.000 2.601 47 L HA -0.005 4.336 4.340 0.000 0.000 0.277 47 L C 1.343 178.348 176.870 0.225 0.000 1.219 47 L CA 0.587 55.444 54.840 0.027 0.000 0.915 47 L CB 0.328 42.337 42.059 -0.083 0.000 1.160 47 L HN 0.862 nan 8.230 nan 0.000 0.494 48 T N -3.657 111.026 114.554 0.216 0.000 3.044 48 T HA -0.052 4.298 4.350 0.000 0.000 0.250 48 T C 1.363 176.189 174.700 0.212 0.000 1.081 48 T CA 0.424 62.653 62.100 0.216 0.000 1.040 48 T CB -0.134 68.844 68.868 0.184 0.000 0.962 48 T HN 0.711 nan 8.240 nan 0.000 0.506 49 T N -0.369 114.251 114.554 0.109 0.000 3.252 49 T HA 0.270 4.621 4.350 0.000 0.000 0.250 49 T C 0.196 174.892 174.700 -0.008 0.000 1.123 49 T CA -0.389 61.669 62.100 -0.070 0.000 1.006 49 T CB -0.498 68.294 68.868 -0.127 0.000 0.992 49 T HN 0.686 nan 8.240 nan 0.000 0.547 50 K N 0.232 120.682 120.400 0.083 0.000 2.600 50 K HA 0.265 4.585 4.320 0.000 0.000 0.262 50 K C -1.719 174.934 176.600 0.088 0.000 0.935 50 K CA -0.798 55.534 56.287 0.075 0.000 0.866 50 K CB 1.462 33.974 32.500 0.021 0.000 1.354 50 K HN -0.031 nan 8.250 nan 0.000 0.419 51 K N 3.249 123.699 120.400 0.082 0.000 2.378 51 K HA 0.181 4.502 4.320 0.000 0.000 0.288 51 K C -1.031 175.630 176.600 0.101 0.000 1.057 51 K CA -0.368 55.985 56.287 0.109 0.000 0.971 51 K CB 0.856 33.394 32.500 0.064 0.000 0.975 51 K HN 0.372 nan 8.250 nan 0.000 0.475 52 V N 7.724 127.713 119.914 0.126 0.000 2.370 52 V HA 0.251 4.372 4.120 0.000 0.000 0.283 52 V C -2.141 173.916 176.094 -0.061 0.000 1.023 52 V CA -2.065 60.161 62.300 -0.123 0.000 0.857 52 V CB 1.417 33.033 31.823 -0.345 0.000 0.985 52 V HN 0.797 nan 8.190 nan 0.000 0.443 53 P HA 0.103 nan 4.420 nan 0.000 0.271 53 P C 0.494 177.824 177.300 0.051 0.000 1.380 53 P CA -0.137 63.006 63.100 0.071 0.000 0.992 53 P CB 0.142 31.919 31.700 0.129 0.000 1.230 54 F N 3.901 123.779 119.950 -0.120 0.000 2.161 54 F HA -0.091 4.436 4.527 0.001 0.000 0.300 54 F C 2.170 177.927 175.800 -0.072 0.000 1.089 54 F CA 2.240 60.152 58.000 -0.145 0.000 1.282 54 F CB -0.775 38.104 39.000 -0.202 0.000 1.010 54 F HN 0.331 nan 8.300 nan 0.000 0.485 55 G N 0.168 108.958 108.800 -0.017 0.000 2.470 55 G HA2 -0.181 3.780 3.960 0.000 0.000 0.220 55 G HA3 -0.181 3.780 3.960 0.000 0.000 0.220 55 G C 1.703 176.521 174.900 -0.136 0.000 1.121 55 G CA 0.892 45.926 45.100 -0.110 0.000 0.766 55 G HN 0.439 nan 8.290 nan 0.000 0.553 56 L N -0.398 120.797 121.223 -0.048 0.000 2.240 56 L HA 0.164 4.504 4.340 0.000 0.000 0.211 56 L C 2.642 179.484 176.870 -0.047 0.000 1.106 56 L CA 0.289 55.128 54.840 -0.001 0.000 0.793 56 L CB -0.221 41.934 42.059 0.159 0.000 0.927 56 L HN 0.188 nan 8.230 nan 0.000 0.446 57 I N -0.003 120.498 120.570 -0.115 0.000 2.277 57 I HA -0.241 3.929 4.170 0.000 0.000 0.243 57 I C 2.715 178.634 176.117 -0.330 0.000 1.094 57 I CA 1.094 62.300 61.300 -0.156 0.000 1.393 57 I CB -0.131 37.773 38.000 -0.159 0.000 1.078 57 I HN 0.172 nan 8.210 nan 0.000 0.417 58 K N 0.916 120.968 120.400 -0.579 0.000 2.026 58 K HA -0.207 4.113 4.320 0.000 0.000 0.208 58 K C 2.285 178.710 176.600 -0.292 0.000 1.048 58 K CA 2.131 58.089 56.287 -0.549 0.000 0.929 58 K CB -0.069 31.973 32.500 -0.763 0.000 0.713 58 K HN 0.378 nan 8.250 nan 0.000 0.439 59 S N 0.152 115.710 115.700 -0.237 0.000 2.406 59 S HA -0.126 4.345 4.470 0.000 0.000 0.228 59 S C 1.955 176.485 174.600 -0.118 0.000 1.020 59 S CA 0.966 59.056 58.200 -0.182 0.000 0.965 59 S CB -0.098 62.962 63.200 -0.234 0.000 0.798 59 S HN 0.419 nan 8.310 nan 0.000 0.488 60 E N 0.584 120.668 120.200 -0.193 0.000 2.106 60 E HA -0.094 4.256 4.350 0.000 0.000 0.192 60 E C 1.980 178.257 176.600 -0.539 0.000 0.984 60 E CA 0.952 57.179 56.400 -0.288 0.000 0.806 60 E CB -0.138 29.427 29.700 -0.224 0.000 0.750 60 E HN 0.489 nan 8.360 nan 0.000 0.458 61 L N 0.865 121.850 121.223 -0.397 0.000 2.109 61 L HA -0.088 4.252 4.340 0.000 0.000 0.207 61 L C 2.159 178.940 176.870 -0.148 0.000 1.086 61 L CA 1.242 55.902 54.840 -0.299 0.000 0.760 61 L CB -0.262 41.708 42.059 -0.149 0.000 0.910 61 L HN 0.162 nan 8.230 nan 0.000 0.437 62 L N -2.174 118.953 121.223 -0.160 0.000 2.083 62 L HA -0.231 4.109 4.340 0.000 0.000 0.209 62 L C 2.370 178.897 176.870 -0.572 0.000 1.083 62 L CA 1.444 56.116 54.840 -0.281 0.000 0.752 62 L CB -0.877 41.043 42.059 -0.232 0.000 0.899 62 L HN 0.479 nan 8.230 nan 0.000 0.433 63 W N 1.155 122.065 121.300 -0.651 0.000 2.317 63 W HA -0.278 4.382 4.660 0.000 0.000 0.318 63 W C 2.385 178.724 176.519 -0.301 0.000 1.227 63 W CA 1.574 58.523 57.345 -0.658 0.000 1.269 63 W CB -0.553 28.709 29.460 -0.330 0.000 1.155 63 W HN 0.009 nan 8.180 nan 0.000 0.484 64 F N -0.093 119.724 119.950 -0.221 0.000 2.095 64 F HA -0.211 4.317 4.527 0.001 0.000 0.298 64 F C 2.248 177.931 175.800 -0.196 0.000 1.104 64 F CA 1.142 58.886 58.000 -0.427 0.000 1.232 64 F CB -1.888 36.751 39.000 -0.601 0.000 0.987 64 F HN -0.129 nan 8.300 nan 0.000 0.475 65 L N -0.453 120.885 121.223 0.192 0.000 2.201 65 L HA -0.179 4.161 4.340 0.000 0.000 0.212 65 L C 2.265 179.212 176.870 0.128 0.000 1.105 65 L CA 1.742 56.759 54.840 0.295 0.000 0.775 65 L CB -1.154 41.117 42.059 0.353 0.000 0.913 65 L HN 0.290 nan 8.230 nan 0.000 0.440 66 H N -1.731 117.274 119.070 -0.108 0.000 2.548 66 H HA 0.182 4.739 4.556 0.000 0.000 0.268 66 H C 1.396 176.567 175.328 -0.262 0.000 0.975 66 H CA 0.286 56.214 56.048 -0.201 0.000 1.195 66 H CB 0.241 29.844 29.762 -0.265 0.000 1.397 66 H HN 0.419 nan 8.280 nan 0.000 0.572 67 G N 1.640 110.343 108.800 -0.161 0.000 2.132 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.228 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.228 67 G C -0.427 174.297 174.900 -0.293 0.000 1.000 67 G CA 0.237 45.209 45.100 -0.213 0.000 0.693 67 G HN 0.401 nan 8.290 nan 0.000 0.515 68 D N 0.023 120.158 120.400 -0.442 0.000 2.225 68 D HA 0.654 5.294 4.640 0.000 0.000 0.249 68 D C 1.500 177.285 176.300 -0.858 0.000 1.052 68 D CA 0.488 54.177 54.000 -0.518 0.000 0.909 68 D CB 1.184 41.721 40.800 -0.438 0.000 1.186 68 D HN 0.289 nan 8.370 nan 0.000 0.431 69 T N -0.503 113.763 114.554 -0.480 0.000 3.209 69 T HA 0.200 4.551 4.350 0.000 0.000 0.295 69 T C 0.348 175.085 174.700 0.061 0.000 0.977 69 T CA -0.654 61.189 62.100 -0.428 0.000 0.922 69 T CB -0.091 68.593 68.868 -0.308 0.000 1.152 69 T HN 0.216 nan 8.240 nan 0.000 0.527 70 N N 1.574 120.439 118.700 0.274 0.000 2.408 70 N HA 0.311 5.052 4.740 0.000 0.000 0.280 70 N C 0.900 176.707 175.510 0.496 0.000 1.002 70 N CA -0.545 52.702 53.050 0.328 0.000 0.907 70 N CB 1.170 39.773 38.487 0.192 0.000 1.161 70 N HN -0.086 nan 8.380 nan 0.000 0.488 71 I N 3.153 123.910 120.570 0.310 0.000 2.248 71 I HA -0.255 3.915 4.170 0.000 0.000 0.248 71 I C 2.417 178.559 176.117 0.043 0.000 1.107 71 I CA 1.055 62.433 61.300 0.130 0.000 1.373 71 I CB -0.641 37.469 38.000 0.183 0.000 1.055 71 I HN 0.672 nan 8.210 nan 0.000 0.418 72 R N 0.313 120.862 120.500 0.082 0.000 2.133 72 R HA -0.270 4.071 4.340 0.000 0.000 0.247 72 R C 2.476 178.810 176.300 0.057 0.000 1.151 72 R CA 1.919 58.037 56.100 0.030 0.000 0.971 72 R CB -0.559 29.771 30.300 0.050 0.000 0.866 72 R HN 0.295 nan 8.270 nan 0.000 0.447 73 F N 0.872 120.838 119.950 0.026 0.000 2.146 73 F HA -0.143 4.385 4.527 0.000 0.000 0.298 73 F C 1.792 177.582 175.800 -0.017 0.000 1.096 73 F CA 1.385 59.423 58.000 0.065 0.000 1.275 73 F CB -0.150 38.962 39.000 0.188 0.000 1.008 73 F HN -0.024 nan 8.300 nan 0.000 0.480 74 L N 0.004 121.107 121.223 -0.200 0.000 1.994 74 L HA -0.245 4.095 4.340 0.000 0.000 0.208 74 L C 2.495 179.178 176.870 -0.312 0.000 1.071 74 L CA 1.414 56.034 54.840 -0.367 0.000 0.745 74 L CB -0.941 40.788 42.059 -0.551 0.000 0.892 74 L HN 0.227 nan 8.230 nan 0.000 0.431 75 L N -0.720 120.331 121.223 -0.286 0.000 2.131 75 L HA -0.244 4.096 4.340 0.000 0.000 0.210 75 L C 2.576 179.291 176.870 -0.260 0.000 1.092 75 L CA 1.097 55.746 54.840 -0.318 0.000 0.759 75 L CB -0.429 41.499 42.059 -0.218 0.000 0.903 75 L HN 0.368 nan 8.230 nan 0.000 0.435 76 Q N -0.811 118.844 119.800 -0.241 0.000 2.224 76 Q HA -0.170 4.171 4.340 0.000 0.000 0.203 76 Q C 1.470 177.174 176.000 -0.494 0.000 0.970 76 Q CA 1.155 56.775 55.803 -0.305 0.000 0.865 76 Q CB 0.168 28.742 28.738 -0.274 0.000 0.922 76 Q HN 0.567 nan 8.270 nan 0.000 0.445 77 H N -1.030 117.809 119.070 -0.386 0.000 2.551 77 H HA 0.257 4.814 4.556 0.000 0.000 0.271 77 H C -0.155 175.032 175.328 -0.235 0.000 0.984 77 H CA 0.069 55.915 56.048 -0.336 0.000 1.164 77 H CB 0.676 30.165 29.762 -0.456 0.000 1.437 77 H HN -0.027 nan 8.280 nan 0.000 0.550 78 R N 1.219 121.607 120.500 -0.186 0.000 3.407 78 R HA -0.153 4.188 4.340 0.000 0.000 0.277 78 R C -1.091 175.124 176.300 -0.142 0.000 1.119 78 R CA 0.084 56.103 56.100 -0.135 0.000 0.750 78 R CB -2.165 28.116 30.300 -0.032 0.000 1.258 78 R HN 0.397 nan 8.270 nan 0.000 0.432 79 N N 0.478 118.998 118.700 -0.300 0.000 2.417 79 N HA 0.172 4.912 4.740 0.000 0.000 0.274 79 N C 0.137 175.426 175.510 -0.369 0.000 0.987 79 N CA -0.258 52.661 53.050 -0.219 0.000 0.912 79 N CB 0.610 38.990 38.487 -0.178 0.000 1.177 79 N HN 0.211 nan 8.380 nan 0.000 0.490 80 H N 3.940 122.989 119.070 -0.036 0.000 2.674 80 H HA 0.256 4.813 4.556 0.000 0.000 0.274 80 H C 1.435 176.751 175.328 -0.019 0.000 1.121 80 H CA -0.119 55.918 56.048 -0.018 0.000 1.132 80 H CB 1.085 30.832 29.762 -0.024 0.000 1.606 80 H HN 0.546 nan 8.280 nan 0.000 0.558 81 I N -0.529 120.047 120.570 0.011 0.000 2.264 81 I HA -0.262 3.909 4.170 0.000 0.000 0.248 81 I C 1.172 177.212 176.117 -0.128 0.000 1.111 81 I CA 1.705 62.937 61.300 -0.114 0.000 1.382 81 I CB -0.027 37.860 38.000 -0.188 0.000 1.060 81 I HN 0.262 nan 8.210 nan 0.000 0.418 82 W N 0.371 121.705 121.300 0.056 0.000 3.239 82 W HA 0.090 4.751 4.660 0.000 0.000 0.348 82 W C 1.400 178.040 176.519 0.202 0.000 1.183 82 W CA -0.437 57.039 57.345 0.219 0.000 1.819 82 W CB -0.151 29.422 29.460 0.188 0.000 1.091 82 W HN 0.008 nan 8.180 nan 0.000 0.629 83 D N 0.478 121.039 120.400 0.268 0.000 2.309 83 D HA -0.155 4.485 4.640 0.000 0.000 0.212 83 D C 1.626 177.993 176.300 0.111 0.000 0.968 83 D CA 1.250 55.392 54.000 0.238 0.000 0.882 83 D CB -0.031 40.886 40.800 0.196 0.000 0.918 83 D HN 0.367 nan 8.370 nan 0.000 0.503 84 E N -0.977 119.212 120.200 -0.019 0.000 2.230 84 E HA -0.067 4.284 4.350 0.000 0.000 0.192 84 E C 1.727 178.220 176.600 -0.177 0.000 0.987 84 E CA 0.227 56.502 56.400 -0.209 0.000 0.841 84 E CB -0.010 29.474 29.700 -0.360 0.000 0.783 84 E HN 0.429 nan 8.360 nan 0.000 0.481 85 W N 1.043 122.464 121.300 0.202 0.000 2.409 85 W HA -0.055 4.605 4.660 0.000 0.000 0.299 85 W C 2.508 179.129 176.519 0.169 0.000 1.203 85 W CA 0.838 58.317 57.345 0.224 0.000 1.298 85 W CB -0.061 29.600 29.460 0.335 0.000 1.127 85 W HN 0.059 nan 8.180 nan 0.000 0.528 86 A N -0.295 122.749 122.820 0.374 0.000 1.872 86 A HA -0.154 4.166 4.320 0.000 0.000 0.214 86 A C 1.738 179.265 177.584 -0.094 0.000 1.187 86 A CA 1.202 53.402 52.037 0.272 0.000 0.614 86 A CB -1.313 17.960 19.000 0.456 0.000 0.826 86 A HN 0.332 nan 8.150 nan 0.000 0.442 87 F N 1.061 120.622 119.950 -0.648 0.000 2.120 87 F HA -0.246 4.282 4.527 0.001 0.000 0.300 87 F C 2.188 177.585 175.800 -0.673 0.000 1.095 87 F CA 2.323 59.647 58.000 -1.127 0.000 1.249 87 F CB -0.207 38.221 39.000 -0.954 0.000 0.995 87 F HN 0.468 nan 8.300 nan 0.000 0.480 88 E N 0.400 120.432 120.200 -0.281 0.000 2.086 88 E HA -0.319 4.032 4.350 0.000 0.000 0.200 88 E C 2.132 178.684 176.600 -0.080 0.000 1.012 88 E CA 2.114 58.430 56.400 -0.139 0.000 0.812 88 E CB -0.173 29.644 29.700 0.194 0.000 0.743 88 E HN 0.482 nan 8.360 nan 0.000 0.453 89 K N -0.056 120.343 120.400 -0.001 0.000 2.103 89 K HA -0.147 4.174 4.320 0.000 0.000 0.204 89 K C 2.006 178.631 176.600 0.043 0.000 1.052 89 K CA 1.204 57.544 56.287 0.087 0.000 0.945 89 K CB -0.460 32.163 32.500 0.205 0.000 0.722 89 K HN 0.457 nan 8.250 nan 0.000 0.443 90 W N 1.405 122.463 121.300 -0.403 0.000 2.318 90 W HA -0.265 4.395 4.660 0.001 0.000 0.313 90 W C 1.457 177.561 176.519 -0.690 0.000 1.221 90 W CA 0.958 57.890 57.345 -0.690 0.000 1.266 90 W CB -0.107 28.867 29.460 -0.810 0.000 1.150 90 W HN -0.181 nan 8.180 nan 0.000 0.496 91 V N 1.893 121.212 119.914 -0.992 0.000 2.594 91 V HA -0.286 3.834 4.120 0.000 0.000 0.253 91 V C 2.553 178.405 176.094 -0.403 0.000 1.069 91 V CA 2.234 63.883 62.300 -1.085 0.000 1.082 91 V CB -0.802 30.451 31.823 -0.951 0.000 0.680 91 V HN 0.162 nan 8.190 nan 0.000 0.469 92 K N 1.080 121.374 120.400 -0.176 0.000 2.418 92 K HA 0.008 4.328 4.320 0.000 0.000 0.195 92 K C 1.124 177.715 176.600 -0.015 0.000 1.035 92 K CA 0.650 56.917 56.287 -0.033 0.000 1.003 92 K CB -0.023 32.497 32.500 0.035 0.000 0.793 92 K HN 0.601 nan 8.250 nan 0.000 0.494 93 S N 1.790 117.459 115.700 -0.051 0.000 2.593 93 S HA 0.027 4.497 4.470 0.000 0.000 0.269 93 S C 0.054 174.649 174.600 -0.008 0.000 1.334 93 S CA -0.515 57.714 58.200 0.048 0.000 1.015 93 S CB 0.689 64.010 63.200 0.201 0.000 0.912 93 S HN 0.267 nan 8.310 nan 0.000 0.541 94 D N 0.973 121.421 120.400 0.079 0.000 2.713 94 D HA 0.241 4.881 4.640 0.000 0.000 0.229 94 D C 0.267 176.597 176.300 0.050 0.000 1.136 94 D CA -0.165 53.904 54.000 0.115 0.000 1.010 94 D CB 0.043 40.932 40.800 0.149 0.000 1.084 94 D HN 0.771 nan 8.370 nan 0.000 0.495 95 E N -0.232 119.845 120.200 -0.205 0.000 2.330 95 E HA -0.061 4.289 4.350 0.000 0.000 0.204 95 E C -0.527 175.739 176.600 -0.556 0.000 1.024 95 E CA -0.302 56.006 56.400 -0.153 0.000 1.545 95 E CB 0.631 30.523 29.700 0.320 0.000 3.224 95 E HN 0.366 nan 8.360 nan 0.000 1.075 96 Y N 3.002 122.673 120.300 -1.048 0.000 2.365 96 Y HA 0.194 4.745 4.550 0.000 0.000 0.340 96 Y C -0.805 174.608 175.900 -0.811 0.000 1.016 96 Y CA 0.138 57.468 58.100 -1.284 0.000 1.196 96 Y CB 0.357 37.876 38.460 -1.568 0.000 1.167 96 Y HN -0.035 nan 8.280 nan 0.000 0.509 97 H N 5.056 123.622 119.070 -0.840 0.000 3.162 97 H HA 0.409 4.966 4.556 0.001 0.000 0.309 97 H C -0.191 174.714 175.328 -0.705 0.000 1.156 97 H CA -0.478 55.181 56.048 -0.648 0.000 1.586 97 H CB 0.903 30.496 29.762 -0.282 0.000 1.740 97 H HN 0.910 nan 8.280 nan 0.000 0.525 98 G N 1.829 110.066 108.800 -0.940 0.000 3.021 98 G HA2 0.501 4.462 3.960 0.000 0.000 0.290 98 G HA3 0.501 4.462 3.960 0.000 0.000 0.290 98 G C -2.531 172.241 174.900 -0.212 0.000 1.291 98 G CA -1.442 43.359 45.100 -0.499 0.000 0.834 98 G HN 0.169 nan 8.290 nan 0.000 0.564 99 P HA 0.123 nan 4.420 nan 0.000 0.269 99 P C 0.095 177.539 177.300 0.240 0.000 1.211 99 P CA 0.136 63.322 63.100 0.144 0.000 0.781 99 P CB 0.839 32.655 31.700 0.194 0.000 0.877 100 D N 0.972 121.518 120.400 0.243 0.000 2.117 100 D HA -0.106 4.535 4.640 0.000 0.000 0.198 100 D C 0.584 177.090 176.300 0.343 0.000 0.982 100 D CA 0.625 54.775 54.000 0.250 0.000 0.828 100 D CB -0.317 40.578 40.800 0.159 0.000 0.967 100 D HN 0.311 nan 8.370 nan 0.000 0.464 101 M N 0.419 120.298 119.600 0.465 0.000 2.852 101 M HA -0.181 4.300 4.480 0.000 0.000 0.176 101 M C -1.137 175.459 176.300 0.493 0.000 1.160 101 M CA 0.534 56.211 55.300 0.627 0.000 0.702 101 M CB -1.027 31.937 32.600 0.606 0.000 1.193 101 M HN -0.062 nan 8.290 nan 0.000 0.775 102 T N 1.150 115.822 114.554 0.198 0.000 2.797 102 T HA 0.252 4.603 4.350 0.000 0.000 0.279 102 T C 0.147 174.663 174.700 -0.307 0.000 0.991 102 T CA -0.555 61.503 62.100 -0.069 0.000 0.979 102 T CB 1.432 70.290 68.868 -0.017 0.000 0.943 102 T HN 0.477 nan 8.240 nan 0.000 0.444 103 D N 2.326 122.262 120.400 -0.773 0.000 2.755 103 D HA -0.176 4.465 4.640 0.000 0.000 0.227 103 D C 1.051 176.924 176.300 -0.712 0.000 1.211 103 D CA 0.434 53.877 54.000 -0.928 0.000 0.663 103 D CB -0.738 39.822 40.800 -0.400 0.000 0.983 103 D HN 0.627 nan 8.370 nan 0.000 0.407 104 F N -0.234 119.678 119.950 -0.062 0.000 2.063 104 F HA -0.304 4.223 4.527 0.000 0.000 0.296 104 F C 2.692 178.324 175.800 -0.280 0.000 1.093 104 F CA 1.525 59.496 58.000 -0.048 0.000 1.229 104 F CB -1.396 37.620 39.000 0.028 0.000 0.971 104 F HN 0.251 nan 8.300 nan 0.000 0.491 105 G N -0.561 108.100 108.800 -0.233 0.000 2.442 105 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 105 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 105 G C 1.404 176.215 174.900 -0.148 0.000 1.141 105 G CA 1.306 46.254 45.100 -0.253 0.000 0.763 105 G HN 0.426 nan 8.290 nan 0.000 0.554 106 H N 0.943 119.936 119.070 -0.128 0.000 2.270 106 H HA 0.002 4.558 4.556 0.000 0.000 0.299 106 H C 2.801 178.057 175.328 -0.120 0.000 1.077 106 H CA 1.455 57.432 56.048 -0.118 0.000 1.294 106 H CB -0.336 29.346 29.762 -0.133 0.000 1.371 106 H HN 0.341 nan 8.280 nan 0.000 0.491 107 R N -0.142 120.337 120.500 -0.035 0.000 2.189 107 R HA 0.016 4.356 4.340 0.000 0.000 0.218 107 R C 2.323 178.630 176.300 0.011 0.000 1.074 107 R CA 0.896 56.895 56.100 -0.168 0.000 0.991 107 R CB 0.011 29.965 30.300 -0.577 0.000 0.883 107 R HN 0.047 nan 8.270 nan 0.000 0.457 108 S N 0.184 115.955 115.700 0.118 0.000 2.528 108 S HA -0.031 4.439 4.470 0.000 0.000 0.219 108 S C 1.693 176.318 174.600 0.041 0.000 0.985 108 S CA 0.393 58.660 58.200 0.113 0.000 0.914 108 S CB 0.251 63.242 63.200 -0.348 0.000 0.776 108 S HN 0.308 nan 8.310 nan 0.000 0.526 109 Q N 0.933 120.742 119.800 0.014 0.000 2.107 109 Q HA 0.187 4.528 4.340 0.000 0.000 0.195 109 Q C 0.276 176.292 176.000 0.027 0.000 0.964 109 Q CA 0.832 56.648 55.803 0.021 0.000 0.833 109 Q CB 0.150 28.895 28.738 0.012 0.000 0.910 109 Q HN 0.237 nan 8.270 nan 0.000 0.465 110 K N 1.850 122.255 120.400 0.008 0.000 2.480 110 K HA 0.162 4.482 4.320 0.000 0.000 0.241 110 K C -1.056 175.550 176.600 0.011 0.000 1.261 110 K CA 0.287 56.572 56.287 -0.003 0.000 1.193 110 K CB -0.095 32.384 32.500 -0.035 0.000 1.598 110 K HN 0.311 nan 8.250 nan 0.000 0.278 111 D N 3.144 123.576 120.400 0.053 0.000 2.277 111 D HA 0.155 4.795 4.640 0.000 0.000 0.249 111 D C -1.430 174.928 176.300 0.096 0.000 1.134 111 D CA -1.628 52.437 54.000 0.109 0.000 0.863 111 D CB 0.253 41.146 40.800 0.154 0.000 1.143 111 D HN 0.062 nan 8.370 nan 0.000 0.458 112 P HA 0.108 nan 4.420 nan 0.000 0.310 112 P C 0.382 177.774 177.300 0.152 0.000 1.309 112 P CA -0.017 63.151 63.100 0.113 0.000 0.753 112 P CB 0.463 32.224 31.700 0.102 0.000 1.491 113 E N -1.622 118.663 120.200 0.141 0.000 2.338 113 E HA -0.110 4.240 4.350 0.000 0.000 0.197 113 E C 1.654 178.359 176.600 0.175 0.000 1.007 113 E CA 0.447 56.926 56.400 0.132 0.000 0.849 113 E CB -0.862 28.899 29.700 0.102 0.000 0.774 113 E HN 0.328 nan 8.360 nan 0.000 0.506 114 F N 1.713 121.700 119.950 0.062 0.000 2.176 114 F HA -0.358 4.169 4.527 0.000 0.000 0.301 114 F C 2.046 177.897 175.800 0.085 0.000 1.071 114 F CA 1.415 59.456 58.000 0.069 0.000 1.289 114 F CB -0.330 38.694 39.000 0.041 0.000 1.028 114 F HN 0.061 nan 8.300 nan 0.000 0.494 115 A N 0.499 123.422 122.820 0.172 0.000 1.851 115 A HA -0.136 4.184 4.320 0.000 0.000 0.216 115 A C 2.387 180.084 177.584 0.187 0.000 1.195 115 A CA 2.204 54.330 52.037 0.148 0.000 0.622 115 A CB -1.683 17.485 19.000 0.280 0.000 0.831 115 A HN 0.531 nan 8.150 nan 0.000 0.444 116 A N -1.046 121.889 122.820 0.192 0.000 2.168 116 A HA 0.225 4.545 4.320 0.000 0.000 0.215 116 A C 2.052 179.664 177.584 0.046 0.000 1.152 116 A CA 1.320 53.453 52.037 0.161 0.000 0.716 116 A CB -0.562 18.499 19.000 0.101 0.000 0.794 116 A HN 0.340 nan 8.150 nan 0.000 0.465 117 V N -1.538 118.358 119.914 -0.031 0.000 2.283 117 V HA -0.253 3.868 4.120 0.000 0.000 0.243 117 V C 2.218 178.208 176.094 -0.174 0.000 1.039 117 V CA 1.881 64.134 62.300 -0.079 0.000 1.016 117 V CB -1.104 30.673 31.823 -0.078 0.000 0.650 117 V HN 0.737 nan 8.190 nan 0.000 0.449 118 Y N 0.517 120.465 120.300 -0.586 0.000 2.114 118 Y HA -0.331 4.220 4.550 0.000 0.000 0.282 118 Y C 2.794 178.357 175.900 -0.562 0.000 1.165 118 Y CA 2.305 60.002 58.100 -0.672 0.000 1.148 118 Y CB -0.251 37.659 38.460 -0.916 0.000 0.972 118 Y HN 0.349 nan 8.280 nan 0.000 0.504 119 H N -0.796 118.161 119.070 -0.188 0.000 2.457 119 H HA -0.089 4.467 4.556 0.001 0.000 0.294 119 H C 1.978 177.195 175.328 -0.185 0.000 1.064 119 H CA 1.550 57.454 56.048 -0.240 0.000 1.330 119 H CB -0.041 29.663 29.762 -0.097 0.000 1.395 119 H HN 0.439 nan 8.280 nan 0.000 0.541 120 E N 1.027 121.208 120.200 -0.032 0.000 2.112 120 E HA -0.089 4.261 4.350 0.000 0.000 0.190 120 E C 2.001 178.616 176.600 0.025 0.000 0.979 120 E CA 0.575 56.976 56.400 0.003 0.000 0.814 120 E CB 0.210 29.926 29.700 0.027 0.000 0.762 120 E HN 0.206 nan 8.360 nan 0.000 0.460 121 E N 0.014 120.236 120.200 0.036 0.000 2.085 121 E HA -0.206 4.144 4.350 0.000 0.000 0.194 121 E C 1.933 178.702 176.600 0.281 0.000 0.994 121 E CA 1.267 57.800 56.400 0.222 0.000 0.801 121 E CB -0.366 29.538 29.700 0.339 0.000 0.743 121 E HN 0.316 nan 8.360 nan 0.000 0.453 122 M N 0.666 120.190 119.600 -0.127 0.000 2.132 122 M HA -0.008 4.472 4.480 0.000 0.000 0.263 122 M C 2.059 178.370 176.300 0.018 0.000 1.065 122 M CA 1.705 56.851 55.300 -0.256 0.000 1.122 122 M CB -0.430 31.689 32.600 -0.802 0.000 1.365 122 M HN 0.036 nan 8.290 nan 0.000 0.411 123 A N -0.011 122.797 122.820 -0.020 0.000 1.940 123 A HA -0.199 4.121 4.320 0.000 0.000 0.219 123 A C 2.180 179.792 177.584 0.047 0.000 1.176 123 A CA 1.947 53.992 52.037 0.013 0.000 0.631 123 A CB -0.661 18.339 19.000 -0.000 0.000 0.814 123 A HN 0.595 nan 8.150 nan 0.000 0.446 124 K N -1.527 118.924 120.400 0.085 0.000 1.984 124 K HA -0.091 4.229 4.320 0.000 0.000 0.209 124 K C 1.853 178.481 176.600 0.048 0.000 1.046 124 K CA 1.528 57.859 56.287 0.074 0.000 0.934 124 K CB -0.429 32.153 32.500 0.136 0.000 0.717 124 K HN 0.499 nan 8.250 nan 0.000 0.438 125 F N 2.923 122.899 119.950 0.044 0.000 2.120 125 F HA -0.276 4.251 4.527 0.000 0.000 0.300 125 F C 1.546 177.354 175.800 0.013 0.000 1.095 125 F CA 1.741 59.725 58.000 -0.027 0.000 1.249 125 F CB -0.126 38.984 39.000 0.183 0.000 0.995 125 F HN 0.040 nan 8.300 nan 0.000 0.480 126 D N 0.005 120.415 120.400 0.017 0.000 2.178 126 D HA -0.163 4.478 4.640 0.000 0.000 0.201 126 D C 1.734 177.936 176.300 -0.163 0.000 0.980 126 D CA 1.576 55.530 54.000 -0.076 0.000 0.842 126 D CB -0.430 40.429 40.800 0.099 0.000 0.948 126 D HN 0.455 nan 8.370 nan 0.000 0.472 127 D N -0.646 119.677 120.400 -0.128 0.000 2.213 127 D HA 0.003 4.643 4.640 0.000 0.000 0.205 127 D C 1.990 178.188 176.300 -0.169 0.000 0.961 127 D CA 0.409 54.346 54.000 -0.105 0.000 0.853 127 D CB 0.353 41.160 40.800 0.011 0.000 0.967 127 D HN -0.141 nan 8.370 nan 0.000 0.496 128 R N 0.121 120.441 120.500 -0.300 0.000 2.073 128 R HA -0.059 4.282 4.340 0.000 0.000 0.234 128 R C 2.209 178.343 176.300 -0.277 0.000 1.134 128 R CA 0.700 56.510 56.100 -0.484 0.000 0.952 128 R CB -0.746 28.878 30.300 -1.126 0.000 0.850 128 R HN 0.203 nan 8.270 nan 0.000 0.433 129 V N 1.603 121.393 119.914 -0.207 0.000 2.407 129 V HA -0.214 3.906 4.120 0.000 0.000 0.248 129 V C 2.461 178.448 176.094 -0.178 0.000 1.055 129 V CA 1.430 63.658 62.300 -0.120 0.000 1.049 129 V CB -0.422 31.207 31.823 -0.322 0.000 0.662 129 V HN 0.248 nan 8.190 nan 0.000 0.455 130 L N -0.970 120.069 121.223 -0.307 0.000 2.141 130 L HA -0.119 4.221 4.340 0.000 0.000 0.209 130 L C 2.433 179.016 176.870 -0.479 0.000 1.094 130 L CA 1.287 55.855 54.840 -0.453 0.000 0.763 130 L CB -0.465 41.165 42.059 -0.715 0.000 0.908 130 L HN 0.464 nan 8.230 nan 0.000 0.437 131 H N -2.779 116.249 119.070 -0.071 0.000 2.788 131 H HA 0.164 4.721 4.556 0.000 0.000 0.262 131 H C 0.080 175.381 175.328 -0.046 0.000 0.968 131 H CA -0.013 56.000 56.048 -0.058 0.000 1.218 131 H CB 0.577 30.295 29.762 -0.073 0.000 1.443 131 H HN 0.081 nan 8.280 nan 0.000 0.478 132 D N 1.877 122.288 120.400 0.019 0.000 2.443 132 D HA 0.044 4.684 4.640 0.000 0.000 0.221 132 D C 0.770 177.115 176.300 0.075 0.000 1.097 132 D CA -0.185 53.835 54.000 0.034 0.000 0.865 132 D CB 0.769 41.557 40.800 -0.020 0.000 1.034 132 D HN 0.052 nan 8.370 nan 0.000 0.511 133 D N 2.682 123.115 120.400 0.054 0.000 2.133 133 D HA -0.218 4.422 4.640 0.000 0.000 0.192 133 D C 1.394 177.726 176.300 0.052 0.000 1.001 133 D CA 1.357 55.384 54.000 0.046 0.000 0.844 133 D CB 0.411 41.232 40.800 0.035 0.000 0.944 133 D HN 0.558 nan 8.370 nan 0.000 0.447 134 A N -0.265 122.596 122.820 0.068 0.000 2.119 134 A HA -0.076 4.244 4.320 0.000 0.000 0.216 134 A C 1.813 179.449 177.584 0.086 0.000 1.152 134 A CA 0.330 52.402 52.037 0.058 0.000 0.708 134 A CB -0.498 18.539 19.000 0.062 0.000 0.805 134 A HN 0.235 nan 8.150 nan 0.000 0.460 135 F N 0.816 120.752 119.950 -0.023 0.000 2.149 135 F HA 0.103 4.630 4.527 0.000 0.000 0.294 135 F C 2.493 178.278 175.800 -0.024 0.000 1.095 135 F CA 0.978 58.976 58.000 -0.003 0.000 1.276 135 F CB -0.444 38.505 39.000 -0.085 0.000 1.023 135 F HN 0.235 nan 8.300 nan 0.000 0.480 136 A N 0.729 123.586 122.820 0.062 0.000 1.903 136 A HA -0.231 4.090 4.320 0.000 0.000 0.219 136 A C 2.406 179.952 177.584 -0.064 0.000 1.191 136 A CA 2.328 54.348 52.037 -0.029 0.000 0.638 136 A CB -1.676 17.329 19.000 0.008 0.000 0.823 136 A HN 0.534 nan 8.150 nan 0.000 0.451 137 A N -1.173 121.614 122.820 -0.056 0.000 1.902 137 A HA -0.144 4.176 4.320 0.000 0.000 0.217 137 A C 2.192 179.681 177.584 -0.158 0.000 1.181 137 A CA 1.983 53.975 52.037 -0.076 0.000 0.623 137 A CB -0.349 18.619 19.000 -0.054 0.000 0.818 137 A HN 0.338 nan 8.150 nan 0.000 0.443 138 K N -1.633 118.606 120.400 -0.269 0.000 2.076 138 K HA -0.021 4.300 4.320 0.000 0.000 0.204 138 K C 0.973 177.174 176.600 -0.664 0.000 1.051 138 K CA 1.431 57.403 56.287 -0.525 0.000 0.949 138 K CB -0.209 31.858 32.500 -0.722 0.000 0.726 138 K HN 0.617 nan 8.250 nan 0.000 0.443 139 Y N -1.839 118.279 120.300 -0.303 0.000 2.471 139 Y HA 0.254 4.805 4.550 0.000 0.000 0.249 139 Y C 1.780 177.665 175.900 -0.026 0.000 1.116 139 Y CA 0.193 58.167 58.100 -0.211 0.000 1.240 139 Y CB 0.590 38.752 38.460 -0.497 0.000 1.251 139 Y HN 0.049 nan 8.280 nan 0.000 0.527 140 G N -1.003 107.807 108.800 0.016 0.000 2.662 140 G HA2 -0.081 3.879 3.960 0.000 0.000 0.212 140 G HA3 -0.081 3.879 3.960 0.000 0.000 0.212 140 G C -0.097 174.884 174.900 0.134 0.000 1.141 140 G CA 0.087 45.248 45.100 0.101 0.000 0.797 140 G HN 0.095 nan 8.290 nan 0.000 0.531 141 D N 0.489 120.924 120.400 0.059 0.000 2.317 141 D HA 0.245 4.885 4.640 0.000 0.000 0.252 141 D C 1.515 177.847 176.300 0.053 0.000 1.174 141 D CA -0.319 53.709 54.000 0.045 0.000 0.866 141 D CB 1.180 41.967 40.800 -0.022 0.000 1.127 141 D HN 0.001 nan 8.370 nan 0.000 0.467 142 L N 3.156 124.420 121.223 0.069 0.000 2.240 142 L HA 0.142 4.483 4.340 0.000 0.000 0.211 142 L C 2.010 178.846 176.870 -0.056 0.000 1.106 142 L CA 0.665 55.537 54.840 0.053 0.000 0.793 142 L CB -0.483 41.627 42.059 0.086 0.000 0.927 142 L HN 0.774 nan 8.230 nan 0.000 0.446 143 G N 0.546 109.278 108.800 -0.115 0.000 5.347 143 G HA2 -0.313 3.648 3.960 0.000 0.000 0.299 143 G HA3 -0.313 3.648 3.960 0.000 0.000 0.299 143 G C 0.194 174.950 174.900 -0.240 0.000 1.492 143 G CA -0.112 44.889 45.100 -0.166 0.000 0.991 143 G HN 0.111 nan 8.290 nan 0.000 0.749 144 L N 1.269 122.338 121.223 -0.256 0.000 2.287 144 L HA 0.758 5.098 4.340 0.000 0.000 0.280 144 L C 0.146 176.791 176.870 -0.376 0.000 1.055 144 L CA -0.604 54.041 54.840 -0.325 0.000 0.863 144 L CB 1.256 43.123 42.059 -0.320 0.000 1.245 144 L HN 0.541 nan 8.230 nan 0.000 0.432 145 V N 2.140 121.775 119.914 -0.464 0.000 3.253 145 V HA 0.251 4.371 4.120 0.000 0.000 0.300 145 V C 0.009 175.658 176.094 -0.743 0.000 1.398 145 V CA -0.351 61.570 62.300 -0.632 0.000 1.067 145 V CB 2.057 33.510 31.823 -0.617 0.000 1.102 145 V HN 0.529 nan 8.190 nan 0.000 0.455 146 Y N 2.132 121.962 120.300 -0.784 0.000 2.207 146 Y HA -0.028 4.522 4.550 0.001 0.000 0.287 146 Y C 2.331 177.530 175.900 -1.168 0.000 1.156 146 Y CA 2.264 59.672 58.100 -1.153 0.000 1.182 146 Y CB -0.808 36.422 38.460 -2.051 0.000 0.979 146 Y HN 0.810 nan 8.280 nan 0.000 0.521 147 G N -0.380 107.906 108.800 -0.857 0.000 2.469 147 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 147 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 147 G C 1.819 176.526 174.900 -0.322 0.000 1.150 147 G CA 1.659 46.421 45.100 -0.563 0.000 0.763 147 G HN 0.508 nan 8.290 nan 0.000 0.561 148 S N 0.469 115.969 115.700 -0.334 0.000 2.458 148 S HA -0.051 4.420 4.470 0.000 0.000 0.223 148 S C 2.140 176.715 174.600 -0.042 0.000 1.019 148 S CA 1.116 59.215 58.200 -0.169 0.000 0.937 148 S CB -0.194 62.887 63.200 -0.199 0.000 0.788 148 S HN 0.655 nan 8.310 nan 0.000 0.511 149 Q N -0.535 119.237 119.800 -0.047 0.000 2.389 149 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 149 Q C 1.264 177.579 176.000 0.526 0.000 0.944 149 Q CA 0.446 56.384 55.803 0.225 0.000 0.908 149 Q CB -0.412 28.413 28.738 0.146 0.000 1.002 149 Q HN 0.620 nan 8.270 nan 0.000 0.493 150 W N 1.855 123.243 121.300 0.147 0.000 2.453 150 W HA 0.126 4.786 4.660 0.000 0.000 0.289 150 W C 1.734 178.315 176.519 0.104 0.000 1.215 150 W CA 0.448 57.887 57.345 0.157 0.000 1.297 150 W CB 0.014 29.566 29.460 0.154 0.000 1.113 150 W HN 0.132 nan 8.180 nan 0.000 0.551 151 R N -1.231 119.436 120.500 0.279 0.000 2.509 151 R HA 0.409 4.749 4.340 0.000 0.000 0.297 151 R C 0.152 176.494 176.300 0.071 0.000 0.951 151 R CA 0.439 56.608 56.100 0.116 0.000 1.103 151 R CB 0.673 30.967 30.300 -0.011 0.000 1.283 151 R HN -0.114 nan 8.270 nan 0.000 0.534 152 A N 0.321 123.215 122.820 0.123 0.000 3.455 152 A HA 0.082 4.402 4.320 0.000 0.000 0.225 152 A C -1.300 176.402 177.584 0.197 0.000 1.052 152 A CA -0.612 51.478 52.037 0.088 0.000 1.005 152 A CB -0.064 18.946 19.000 0.017 0.000 1.318 152 A HN 0.309 nan 8.150 nan 0.000 0.639 153 W N 2.123 123.453 121.300 0.050 0.000 2.251 153 W HA 0.313 4.973 4.660 0.000 0.000 0.327 153 W C -0.851 175.717 176.519 0.082 0.000 1.361 153 W CA 0.845 58.242 57.345 0.088 0.000 1.234 153 W CB 0.268 29.762 29.460 0.058 0.000 1.212 153 W HN 0.580 nan 8.180 nan 0.000 0.557 154 H N 2.864 121.859 119.070 -0.124 0.000 2.646 154 H HA 0.151 4.707 4.556 0.000 0.000 0.325 154 H C 0.815 176.188 175.328 0.076 0.000 1.075 154 H CA 0.318 56.340 56.048 -0.043 0.000 1.421 154 H CB 1.043 30.713 29.762 -0.153 0.000 1.461 154 H HN 0.198 nan 8.280 nan 0.000 0.525 155 T N -0.535 114.103 114.554 0.140 0.000 2.824 155 T HA 0.156 4.507 4.350 0.000 0.000 0.277 155 T C 1.420 176.178 174.700 0.097 0.000 0.975 155 T CA -0.604 61.585 62.100 0.149 0.000 0.966 155 T CB 0.992 69.919 68.868 0.099 0.000 1.054 155 T HN 0.457 nan 8.240 nan 0.000 0.533 156 S N 0.065 115.815 115.700 0.083 0.000 2.402 156 S HA -0.038 4.432 4.470 0.000 0.000 0.229 156 S C 1.723 176.345 174.600 0.037 0.000 1.021 156 S CA 0.882 59.114 58.200 0.052 0.000 0.974 156 S CB -0.461 62.768 63.200 0.049 0.000 0.800 156 S HN 0.786 nan 8.310 nan 0.000 0.484 157 K N 1.416 121.836 120.400 0.033 0.000 2.574 157 K HA 0.056 4.376 4.320 0.000 0.000 0.193 157 K C 1.136 177.743 176.600 0.011 0.000 1.035 157 K CA 0.742 57.040 56.287 0.019 0.000 0.982 157 K CB -0.921 31.588 32.500 0.016 0.000 0.795 157 K HN 0.342 nan 8.250 nan 0.000 0.491 158 G N 0.467 109.276 108.800 0.015 0.000 2.179 158 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 158 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 158 G C -0.048 174.823 174.900 -0.049 0.000 0.977 158 G CA 0.578 45.677 45.100 -0.001 0.000 0.641 158 G HN 0.638 nan 8.290 nan 0.000 0.533 159 D N -0.387 119.983 120.400 -0.050 0.000 2.539 159 D HA 0.627 5.267 4.640 0.000 0.000 0.280 159 D C -0.175 176.039 176.300 -0.143 0.000 1.208 159 D CA -0.079 53.866 54.000 -0.092 0.000 1.088 159 D CB 0.852 41.623 40.800 -0.049 0.000 1.149 159 D HN 0.028 nan 8.370 nan 0.000 0.596 160 T N -0.487 113.988 114.554 -0.131 0.000 2.893 160 T HA 0.537 4.887 4.350 0.000 0.000 0.291 160 T C -0.474 174.220 174.700 -0.010 0.000 1.028 160 T CA -0.602 61.424 62.100 -0.124 0.000 0.995 160 T CB 0.971 69.702 68.868 -0.229 0.000 1.051 160 T HN 0.230 nan 8.240 nan 0.000 0.470 161 I N 2.765 123.378 120.570 0.071 0.000 2.382 161 I HA 0.277 4.447 4.170 0.000 0.000 0.286 161 I C -0.405 175.768 176.117 0.095 0.000 1.002 161 I CA -0.676 60.670 61.300 0.078 0.000 1.135 161 I CB 1.576 39.628 38.000 0.086 0.000 1.288 161 I HN 0.485 nan 8.210 nan 0.000 0.448 162 D N 6.239 126.671 120.400 0.054 0.000 2.522 162 D HA 0.120 4.761 4.640 0.000 0.000 0.218 162 D C 1.032 177.372 176.300 0.066 0.000 1.149 162 D CA 0.026 54.062 54.000 0.061 0.000 0.981 162 D CB 0.665 41.485 40.800 0.032 0.000 1.041 162 D HN 0.478 nan 8.370 nan 0.000 0.518 163 Q N 1.944 121.786 119.800 0.070 0.000 2.030 163 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 163 Q C 1.943 177.970 176.000 0.046 0.000 0.986 163 Q CA 0.878 56.688 55.803 0.012 0.000 0.843 163 Q CB 0.159 28.872 28.738 -0.041 0.000 0.904 163 Q HN 0.534 nan 8.270 nan 0.000 0.420 164 L N 0.283 121.571 121.223 0.110 0.000 2.012 164 L HA -0.166 4.174 4.340 0.000 0.000 0.210 164 L C 2.321 179.333 176.870 0.236 0.000 1.073 164 L CA 1.559 56.505 54.840 0.177 0.000 0.748 164 L CB -0.823 41.419 42.059 0.305 0.000 0.891 164 L HN 0.391 nan 8.230 nan 0.000 0.431 165 G N -0.924 108.050 108.800 0.291 0.000 2.422 165 G HA2 -0.267 3.694 3.960 0.000 0.000 0.218 165 G HA3 -0.267 3.694 3.960 0.000 0.000 0.218 165 G C 1.115 176.089 174.900 0.124 0.000 1.146 165 G CA 0.847 46.130 45.100 0.304 0.000 0.769 165 G HN 0.359 nan 8.290 nan 0.000 0.547 166 D N 0.068 120.513 120.400 0.074 0.000 2.149 166 D HA -0.038 4.602 4.640 0.000 0.000 0.201 166 D C 2.724 179.028 176.300 0.007 0.000 0.972 166 D CA 0.354 54.371 54.000 0.030 0.000 0.835 166 D CB -0.287 40.522 40.800 0.014 0.000 0.966 166 D HN 0.176 nan 8.370 nan 0.000 0.476 167 V N 1.326 121.243 119.914 0.005 0.000 2.407 167 V HA -0.184 3.936 4.120 0.000 0.000 0.248 167 V C 2.435 178.473 176.094 -0.093 0.000 1.055 167 V CA 0.954 63.244 62.300 -0.017 0.000 1.049 167 V CB -0.259 31.585 31.823 0.036 0.000 0.662 167 V HN 0.202 nan 8.190 nan 0.000 0.455 168 I N -0.012 120.493 120.570 -0.109 0.000 2.361 168 I HA -0.201 3.970 4.170 0.000 0.000 0.251 168 I C 2.623 178.655 176.117 -0.141 0.000 1.133 168 I CA 1.553 62.740 61.300 -0.189 0.000 1.413 168 I CB -0.337 37.550 38.000 -0.188 0.000 1.073 168 I HN 0.418 nan 8.210 nan 0.000 0.424 169 E N 0.950 121.102 120.200 -0.081 0.000 2.107 169 E HA -0.257 4.093 4.350 0.000 0.000 0.191 169 E C 2.068 178.625 176.600 -0.071 0.000 0.982 169 E CA 1.275 57.633 56.400 -0.070 0.000 0.809 169 E CB 0.097 29.779 29.700 -0.030 0.000 0.756 169 E HN 0.368 nan 8.360 nan 0.000 0.459 170 Q N 0.593 120.371 119.800 -0.036 0.000 2.167 170 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 170 Q C 2.175 178.151 176.000 -0.041 0.000 0.970 170 Q CA 1.012 56.825 55.803 0.016 0.000 0.855 170 Q CB -0.147 28.618 28.738 0.045 0.000 0.911 170 Q HN 0.391 nan 8.270 nan 0.000 0.438 171 I N -0.173 120.332 120.570 -0.109 0.000 2.252 171 I HA -0.293 3.877 4.170 0.000 0.000 0.245 171 I C 1.836 177.844 176.117 -0.181 0.000 1.102 171 I CA 1.215 62.420 61.300 -0.158 0.000 1.385 171 I CB -0.149 37.708 38.000 -0.238 0.000 1.064 171 I HN 0.096 nan 8.210 nan 0.000 0.414 172 K N 0.120 120.414 120.400 -0.176 0.000 2.211 172 K HA -0.109 4.211 4.320 0.000 0.000 0.203 172 K C 1.922 178.395 176.600 -0.211 0.000 1.050 172 K CA 1.878 58.057 56.287 -0.179 0.000 0.945 172 K CB -0.140 32.266 32.500 -0.156 0.000 0.732 172 K HN 0.494 nan 8.250 nan 0.000 0.451 173 T N -2.887 111.513 114.554 -0.255 0.000 3.015 173 T HA 0.062 4.412 4.350 0.000 0.000 0.250 173 T C 0.628 174.951 174.700 -0.628 0.000 1.057 173 T CA 0.120 61.959 62.100 -0.434 0.000 1.066 173 T CB 0.219 68.791 68.868 -0.494 0.000 0.959 173 T HN 0.056 nan 8.240 nan 0.000 0.488 174 H N 1.023 120.016 119.070 -0.128 0.000 2.823 174 H HA 0.276 4.832 4.556 0.001 0.000 0.222 174 H C -2.159 173.058 175.328 -0.186 0.000 1.414 174 H CA -1.644 54.328 56.048 -0.126 0.000 1.289 174 H CB 1.067 30.789 29.762 -0.067 0.000 1.970 174 H HN 0.219 nan 8.280 nan 0.000 0.517 175 P HA -0.211 nan 4.420 nan 0.000 0.217 175 P C 0.856 177.938 177.300 -0.362 0.000 1.148 175 P CA 1.320 64.195 63.100 -0.374 0.000 0.834 175 P CB 0.102 31.471 31.700 -0.553 0.000 0.783 176 Y N -0.085 120.186 120.300 -0.047 0.000 2.519 176 Y HA 0.171 4.721 4.550 0.000 0.000 0.311 176 Y C 1.552 177.426 175.900 -0.044 0.000 1.207 176 Y CA -0.787 57.265 58.100 -0.081 0.000 1.289 176 Y CB -1.271 37.153 38.460 -0.059 0.000 1.059 176 Y HN -0.077 nan 8.280 nan 0.000 0.507 177 S N 0.735 116.487 115.700 0.086 0.000 2.549 177 S HA 0.127 4.597 4.470 0.000 0.000 0.283 177 S C 1.216 175.869 174.600 0.089 0.000 1.320 177 S CA -0.446 57.795 58.200 0.068 0.000 1.058 177 S CB 0.526 63.754 63.200 0.046 0.000 0.882 177 S HN 0.479 nan 8.310 nan 0.000 0.498 178 R N 2.912 123.461 120.500 0.081 0.000 2.388 178 R HA 0.219 4.559 4.340 0.000 0.000 0.247 178 R C 0.834 177.175 176.300 0.069 0.000 0.931 178 R CA 0.097 56.257 56.100 0.100 0.000 1.082 178 R CB 0.220 30.570 30.300 0.083 0.000 1.135 178 R HN 0.544 nan 8.270 nan 0.000 0.525 179 R N 0.279 120.810 120.500 0.050 0.000 2.543 179 R HA 0.232 4.572 4.340 0.000 0.000 0.323 179 R C -0.121 176.201 176.300 0.037 0.000 1.002 179 R CA -0.146 55.967 56.100 0.022 0.000 1.106 179 R CB 0.622 30.919 30.300 -0.006 0.000 1.280 179 R HN 0.007 nan 8.270 nan 0.000 0.549 180 L N 2.324 123.603 121.223 0.094 0.000 2.376 180 L HA 0.258 4.599 4.340 0.000 0.000 0.250 180 L C -0.252 176.705 176.870 0.144 0.000 1.335 180 L CA 0.403 55.334 54.840 0.152 0.000 1.214 180 L CB -0.334 41.875 42.059 0.251 0.000 1.395 180 L HN 0.048 nan 8.230 nan 0.000 0.424 181 I N 1.130 121.706 120.570 0.009 0.000 2.404 181 I HA 0.397 4.568 4.170 0.000 0.000 0.293 181 I C -0.303 175.677 176.117 -0.228 0.000 0.992 181 I CA -0.738 60.498 61.300 -0.107 0.000 1.149 181 I CB 2.445 40.389 38.000 -0.094 0.000 1.315 181 I HN -0.032 nan 8.210 nan 0.000 0.446 182 V N 4.716 124.337 119.914 -0.489 0.000 2.495 182 V HA 0.327 4.447 4.120 0.000 0.000 0.298 182 V C -0.022 175.828 176.094 -0.405 0.000 1.031 182 V CA -0.412 61.536 62.300 -0.586 0.000 0.871 182 V CB 1.890 33.024 31.823 -1.148 0.000 0.988 182 V HN 0.775 nan 8.190 nan 0.000 0.432 183 S N 2.935 118.526 115.700 -0.182 0.000 2.475 183 S HA 0.707 5.178 4.470 0.000 0.000 0.298 183 S C 0.612 175.419 174.600 0.345 0.000 1.119 183 S CA 0.182 58.407 58.200 0.041 0.000 1.085 183 S CB 1.669 64.843 63.200 -0.043 0.000 1.028 183 S HN 0.970 nan 8.310 nan 0.000 0.489 184 A N 4.636 127.776 122.820 0.534 0.000 2.470 184 A HA 0.276 4.597 4.320 0.000 0.000 0.251 184 A C 0.054 177.983 177.584 0.575 0.000 1.245 184 A CA -0.517 51.904 52.037 0.640 0.000 0.932 184 A CB 0.118 19.536 19.000 0.697 0.000 1.037 184 A HN 0.820 nan 8.150 nan 0.000 0.522 185 W N 1.634 123.165 121.300 0.384 0.000 2.335 185 W HA 0.455 5.115 4.660 0.000 0.000 0.307 185 W C -1.179 175.557 176.519 0.362 0.000 1.117 185 W CA -0.560 56.953 57.345 0.280 0.000 1.228 185 W CB 0.860 30.446 29.460 0.210 0.000 1.240 185 W HN 0.220 nan 8.180 nan 0.000 0.468 186 N N 7.490 126.095 118.700 -0.159 0.000 2.531 186 N HA 0.266 5.006 4.740 0.000 0.000 0.268 186 N C -2.034 173.318 175.510 -0.264 0.000 1.023 186 N CA -2.050 50.955 53.050 -0.076 0.000 0.896 186 N CB 2.112 40.340 38.487 -0.433 0.000 1.233 186 N HN 0.057 nan 8.380 nan 0.000 0.512 187 P HA -0.143 nan 4.420 nan 0.000 0.218 187 P C 0.928 178.176 177.300 -0.087 0.000 1.146 187 P CA 1.068 64.143 63.100 -0.042 0.000 0.820 187 P CB 0.557 32.324 31.700 0.110 0.000 0.778 188 E N -0.651 119.492 120.200 -0.095 0.000 2.047 188 E HA -0.179 4.171 4.350 0.000 0.000 0.191 188 E C 1.274 177.779 176.600 -0.159 0.000 0.987 188 E CA 1.154 57.490 56.400 -0.105 0.000 0.799 188 E CB -0.208 29.433 29.700 -0.098 0.000 0.752 188 E HN 0.257 nan 8.360 nan 0.000 0.449 189 D N -0.219 120.037 120.400 -0.239 0.000 2.213 189 D HA -0.064 4.576 4.640 0.000 0.000 0.205 189 D C 1.956 178.085 176.300 -0.286 0.000 0.961 189 D CA 0.322 54.158 54.000 -0.274 0.000 0.853 189 D CB 0.086 40.673 40.800 -0.355 0.000 0.967 189 D HN 0.025 nan 8.370 nan 0.000 0.496 190 V N 1.884 121.577 119.914 -0.369 0.000 2.720 190 V HA -0.138 3.982 4.120 0.000 0.000 0.256 190 V C -0.764 175.199 176.094 -0.219 0.000 1.082 190 V CA 1.390 63.436 62.300 -0.424 0.000 1.101 190 V CB -0.979 30.372 31.823 -0.786 0.000 0.693 190 V HN 0.150 nan 8.190 nan 0.000 0.479 191 P HA -0.073 nan 4.420 nan 0.000 0.220 191 P C 1.766 179.029 177.300 -0.062 0.000 1.152 191 P CA 1.647 64.709 63.100 -0.064 0.000 0.812 191 P CB -0.123 31.554 31.700 -0.039 0.000 0.792 192 T N -5.166 109.335 114.554 -0.088 0.000 3.057 192 T HA 0.181 4.531 4.350 0.000 0.000 0.254 192 T C 0.914 175.571 174.700 -0.072 0.000 1.094 192 T CA 0.055 62.116 62.100 -0.066 0.000 1.088 192 T CB -0.721 68.104 68.868 -0.072 0.000 0.934 192 T HN -0.103 nan 8.240 nan 0.000 0.497 193 M N 1.262 120.789 119.600 -0.121 0.000 2.252 193 M HA 0.355 4.835 4.480 0.000 0.000 0.329 193 M C 1.679 177.934 176.300 -0.075 0.000 1.101 193 M CA -0.000 55.221 55.300 -0.132 0.000 1.117 193 M CB 0.602 33.077 32.600 -0.209 0.000 1.563 193 M HN 0.313 nan 8.290 nan 0.000 0.445 194 A N 3.025 125.803 122.820 -0.071 0.000 1.850 194 A HA 0.121 4.441 4.320 0.000 0.000 0.212 194 A C 0.696 178.231 177.584 -0.082 0.000 1.208 194 A CA 0.788 52.830 52.037 0.008 0.000 0.609 194 A CB 0.070 19.148 19.000 0.131 0.000 0.860 194 A HN 0.631 nan 8.150 nan 0.000 0.448 195 L N 1.461 122.480 121.223 -0.339 0.000 2.335 195 L HA 0.469 4.810 4.340 0.000 0.000 0.268 195 L C -2.767 174.000 176.870 -0.172 0.000 1.037 195 L CA -2.284 52.400 54.840 -0.260 0.000 0.895 195 L CB 0.900 42.639 42.059 -0.532 0.000 1.266 195 L HN -0.033 nan 8.230 nan 0.000 0.439 196 P HA 0.073 nan 4.420 nan 0.000 0.264 196 P C -2.468 174.888 177.300 0.094 0.000 1.183 196 P CA -0.597 62.446 63.100 -0.095 0.000 0.763 196 P CB -0.259 31.407 31.700 -0.057 0.000 0.807 197 P HA -0.108 nan 4.420 nan 0.000 0.255 197 P C 0.450 178.007 177.300 0.427 0.000 1.161 197 P CA 0.436 63.702 63.100 0.276 0.000 0.768 197 P CB -0.080 31.828 31.700 0.346 0.000 0.746 198 C N 2.147 121.628 119.300 0.302 0.000 2.425 198 C HA -0.115 4.345 4.460 0.000 0.000 0.277 198 C C 1.128 176.136 174.990 0.030 0.000 1.280 198 C CA 0.810 59.893 59.018 0.107 0.000 1.744 198 C CB -1.690 25.994 27.740 -0.092 0.000 1.989 198 C HN 0.650 nan 8.230 nan 0.000 0.491 199 H N 0.247 119.609 119.070 0.487 0.000 2.821 199 H HA 0.173 4.730 4.556 0.001 0.000 0.262 199 H C 1.209 176.842 175.328 0.508 0.000 1.402 199 H CA -0.176 56.089 56.048 0.361 0.000 1.293 199 H CB 0.255 30.180 29.762 0.271 0.000 1.533 199 H HN 0.142 nan 8.280 nan 0.000 0.528 200 T N 2.403 117.242 114.554 0.475 0.000 2.833 200 T HA -0.076 4.274 4.350 0.000 0.000 0.269 200 T C 0.505 175.466 174.700 0.435 0.000 1.054 200 T CA 0.895 63.279 62.100 0.473 0.000 1.135 200 T CB 0.115 69.167 68.868 0.306 0.000 0.869 200 T HN 0.279 nan 8.240 nan 0.000 0.466 201 L N 0.388 121.836 121.223 0.375 0.000 2.700 201 L HA 0.392 4.733 4.340 0.000 0.000 0.255 201 L C -2.107 174.899 176.870 0.226 0.000 0.933 201 L CA -0.915 54.056 54.840 0.218 0.000 0.920 201 L CB 1.243 43.379 42.059 0.128 0.000 1.472 201 L HN 0.370 nan 8.230 nan 0.000 0.426 202 Y N 1.620 121.920 120.300 -0.001 0.000 2.609 202 Y HA 0.818 5.369 4.550 0.001 0.000 0.342 202 Y C -0.909 174.888 175.900 -0.173 0.000 1.058 202 Y CA -0.913 57.122 58.100 -0.109 0.000 1.055 202 Y CB 1.615 39.977 38.460 -0.163 0.000 1.292 202 Y HN 0.721 nan 8.280 nan 0.000 0.476 203 Q N 1.499 121.261 119.800 -0.063 0.000 2.289 203 Q HA 0.505 4.845 4.340 0.000 0.000 0.270 203 Q C -2.222 173.694 176.000 -0.141 0.000 1.038 203 Q CA -0.644 55.108 55.803 -0.084 0.000 0.812 203 Q CB 1.876 30.611 28.738 -0.006 0.000 1.300 203 Q HN 0.717 nan 8.270 nan 0.000 0.427 204 F N 2.141 122.186 119.950 0.157 0.000 2.378 204 F HA 0.541 5.068 4.527 0.000 0.000 0.325 204 F C -0.511 175.423 175.800 0.223 0.000 1.097 204 F CA -0.304 57.798 58.000 0.172 0.000 1.079 204 F CB 1.092 40.163 39.000 0.118 0.000 1.240 204 F HN 0.512 nan 8.300 nan 0.000 0.519 205 Y N 0.680 121.139 120.300 0.267 0.000 2.482 205 Y HA 0.646 5.197 4.550 0.000 0.000 0.334 205 Y C -1.916 174.081 175.900 0.161 0.000 1.091 205 Y CA -0.995 57.210 58.100 0.175 0.000 1.027 205 Y CB 1.434 39.969 38.460 0.124 0.000 1.306 205 Y HN 0.344 nan 8.280 nan 0.000 0.446 206 V N 5.565 125.384 119.914 -0.157 0.000 2.628 206 V HA 0.567 4.687 4.120 0.000 0.000 0.306 206 V C -1.279 174.725 176.094 -0.150 0.000 1.045 206 V CA -0.612 61.642 62.300 -0.076 0.000 0.905 206 V CB 1.857 33.603 31.823 -0.128 0.000 0.997 206 V HN 0.826 nan 8.190 nan 0.000 0.436 207 N N 1.119 119.836 118.700 0.029 0.000 2.431 207 N HA 0.317 5.057 4.740 0.000 0.000 0.275 207 N C -0.835 174.738 175.510 0.106 0.000 1.091 207 N CA -0.682 52.418 53.050 0.084 0.000 0.922 207 N CB 1.784 40.339 38.487 0.113 0.000 1.666 207 N HN 0.543 nan 8.380 nan 0.000 0.484 208 D N 1.685 122.147 120.400 0.104 0.000 2.708 208 D HA -0.180 4.461 4.640 0.000 0.000 0.236 208 D C 0.889 177.225 176.300 0.060 0.000 1.146 208 D CA 1.735 55.781 54.000 0.076 0.000 0.662 208 D CB -1.254 39.586 40.800 0.066 0.000 1.059 208 D HN 1.296 nan 8.370 nan 0.000 0.428 209 G N -0.134 108.696 108.800 0.049 0.000 2.187 209 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 209 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 209 G C 0.163 175.079 174.900 0.026 0.000 1.000 209 G CA 1.162 46.274 45.100 0.019 0.000 0.718 209 G HN 0.463 nan 8.290 nan 0.000 0.519 210 K N -0.833 119.598 120.400 0.051 0.000 2.270 210 K HA 0.725 5.046 4.320 0.000 0.000 0.255 210 K C -0.401 176.253 176.600 0.091 0.000 0.936 210 K CA -1.004 55.322 56.287 0.066 0.000 0.809 210 K CB 2.342 34.893 32.500 0.086 0.000 1.131 210 K HN 0.101 nan 8.250 nan 0.000 0.427 211 L N 1.828 123.106 121.223 0.091 0.000 2.275 211 L HA 0.419 4.759 4.340 0.000 0.000 0.288 211 L C -0.866 176.125 176.870 0.202 0.000 1.046 211 L CA 0.432 55.359 54.840 0.144 0.000 0.805 211 L CB 1.198 43.324 42.059 0.112 0.000 1.193 211 L HN 0.601 nan 8.230 nan 0.000 0.426 212 S N 5.061 120.929 115.700 0.279 0.000 2.664 212 S HA 0.745 5.215 4.470 0.000 0.000 0.304 212 S C -0.992 173.770 174.600 0.270 0.000 1.099 212 S CA -0.650 57.700 58.200 0.250 0.000 1.003 212 S CB 1.852 65.177 63.200 0.208 0.000 1.092 212 S HN 0.682 nan 8.310 nan 0.000 0.525 213 L N 1.526 122.869 121.223 0.200 0.000 2.401 213 L HA 0.586 4.927 4.340 0.000 0.000 0.266 213 L C -1.204 175.712 176.870 0.076 0.000 0.991 213 L CA -0.458 54.426 54.840 0.073 0.000 0.818 213 L CB 2.016 44.095 42.059 0.033 0.000 1.321 213 L HN 0.681 nan 8.230 nan 0.000 0.413 214 Q N 3.983 123.777 119.800 -0.011 0.000 2.331 214 Q HA 0.467 4.808 4.340 0.000 0.000 0.267 214 Q C -1.860 174.127 176.000 -0.022 0.000 1.006 214 Q CA -0.625 55.147 55.803 -0.052 0.000 0.818 214 Q CB 2.157 30.858 28.738 -0.062 0.000 1.276 214 Q HN 0.680 nan 8.270 nan 0.000 0.450 215 L N 4.730 125.904 121.223 -0.083 0.000 2.309 215 L HA 0.433 4.773 4.340 0.000 0.000 0.282 215 L C -1.545 175.282 176.870 -0.071 0.000 1.036 215 L CA -0.748 54.017 54.840 -0.126 0.000 0.806 215 L CB 1.057 42.883 42.059 -0.388 0.000 1.220 215 L HN 0.805 nan 8.230 nan 0.000 0.429 216 Y N 4.449 124.709 120.300 -0.065 0.000 2.369 216 Y HA 0.270 4.821 4.550 0.001 0.000 0.337 216 Y C -0.158 175.754 175.900 0.019 0.000 0.961 216 Y CA -0.276 57.799 58.100 -0.042 0.000 1.186 216 Y CB 1.009 39.452 38.460 -0.028 0.000 1.139 216 Y HN 0.569 nan 8.280 nan 0.000 0.494 217 Q N 6.330 125.902 119.800 -0.380 0.000 2.347 217 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 217 Q C 0.708 176.593 176.000 -0.191 0.000 0.980 217 Q CA -0.739 54.994 55.803 -0.116 0.000 0.867 217 Q CB 0.887 29.648 28.738 0.039 0.000 1.242 217 Q HN 0.957 nan 8.270 nan 0.000 0.453 218 R N 1.288 121.790 120.500 0.004 0.000 2.280 218 R HA 0.121 4.462 4.340 0.000 0.000 0.207 218 R C 0.127 176.534 176.300 0.178 0.000 1.043 218 R CA 0.453 56.609 56.100 0.094 0.000 1.006 218 R CB 0.393 30.784 30.300 0.152 0.000 0.885 218 R HN 0.266 nan 8.270 nan 0.000 0.467 219 S N -0.642 115.184 115.700 0.211 0.000 2.562 219 S HA 0.668 5.138 4.470 0.000 0.000 0.274 219 S C -1.835 172.937 174.600 0.288 0.000 1.160 219 S CA -0.320 58.056 58.200 0.293 0.000 0.933 219 S CB 1.808 65.183 63.200 0.292 0.000 1.100 219 S HN 0.408 nan 8.310 nan 0.000 0.468 220 A N 2.993 125.936 122.820 0.205 0.000 2.455 220 A HA 0.624 4.945 4.320 0.000 0.000 0.300 220 A C -1.399 175.989 177.584 -0.327 0.000 1.040 220 A CA -0.606 51.498 52.037 0.111 0.000 0.697 220 A CB 1.569 20.752 19.000 0.305 0.000 1.265 220 A HN 0.722 nan 8.150 nan 0.000 0.407 221 D N 3.018 123.326 120.400 -0.153 0.000 2.411 221 D HA 0.277 4.917 4.640 0.000 0.000 0.225 221 D C 0.891 177.228 176.300 0.061 0.000 1.156 221 D CA -0.258 53.660 54.000 -0.136 0.000 0.874 221 D CB 0.351 41.294 40.800 0.238 0.000 1.034 221 D HN 0.423 nan 8.370 nan 0.000 0.502 222 I N 3.192 123.778 120.570 0.027 0.000 2.264 222 I HA -0.234 3.936 4.170 0.000 0.000 0.248 222 I C 1.868 178.194 176.117 0.348 0.000 1.111 222 I CA 0.952 62.344 61.300 0.153 0.000 1.382 222 I CB -0.180 37.828 38.000 0.013 0.000 1.060 222 I HN 0.403 nan 8.210 nan 0.000 0.418 223 F N 0.568 120.645 119.950 0.212 0.000 2.179 223 F HA -0.042 4.485 4.527 0.000 0.000 0.292 223 F C 2.110 177.982 175.800 0.119 0.000 1.089 223 F CA 1.382 59.476 58.000 0.157 0.000 1.295 223 F CB 0.147 39.132 39.000 -0.026 0.000 1.041 223 F HN -0.184 nan 8.300 nan 0.000 0.487 224 L N -0.846 120.442 121.223 0.109 0.000 2.253 224 L HA 0.160 4.500 4.340 0.000 0.000 0.205 224 L C 2.539 179.499 176.870 0.149 0.000 1.078 224 L CA 0.978 55.836 54.840 0.030 0.000 0.805 224 L CB -1.004 41.144 42.059 0.149 0.000 0.963 224 L HN 0.282 nan 8.230 nan 0.000 0.459 225 G N -0.590 108.329 108.800 0.199 0.000 2.447 225 G HA2 -0.086 3.874 3.960 0.000 0.000 0.211 225 G HA3 -0.086 3.874 3.960 0.000 0.000 0.211 225 G C 1.527 176.614 174.900 0.312 0.000 1.184 225 G CA 0.394 45.638 45.100 0.241 0.000 0.813 225 G HN 0.044 nan 8.290 nan 0.000 0.540 226 V N 2.586 122.666 119.914 0.277 0.000 2.380 226 V HA -0.121 3.999 4.120 0.000 0.000 0.251 226 V C 0.160 176.333 176.094 0.131 0.000 1.063 226 V CA 2.265 64.748 62.300 0.305 0.000 1.055 226 V CB -0.969 31.060 31.823 0.343 0.000 0.657 226 V HN 0.313 nan 8.190 nan 0.000 0.455 227 P HA -0.131 nan 4.420 nan 0.000 0.220 227 P C 1.519 178.709 177.300 -0.184 0.000 1.148 227 P CA 1.552 64.480 63.100 -0.287 0.000 0.803 227 P CB -0.080 31.364 31.700 -0.427 0.000 0.782 228 F N 0.501 120.433 119.950 -0.031 0.000 2.118 228 F HA -0.036 4.492 4.527 0.001 0.000 0.293 228 F C 2.318 178.153 175.800 0.057 0.000 1.102 228 F CA 1.259 59.269 58.000 0.018 0.000 1.247 228 F CB -1.327 37.701 39.000 0.046 0.000 1.017 228 F HN -0.103 nan 8.300 nan 0.000 0.475 229 N N 0.769 119.677 118.700 0.347 0.000 2.060 229 N HA -0.236 4.504 4.740 0.000 0.000 0.195 229 N C 1.860 177.497 175.510 0.210 0.000 1.028 229 N CA 1.625 54.872 53.050 0.327 0.000 0.861 229 N CB -0.357 38.435 38.487 0.508 0.000 1.029 229 N HN 0.204 nan 8.380 nan 0.000 0.428 230 I N 1.216 121.896 120.570 0.184 0.000 2.127 230 I HA -0.280 3.890 4.170 0.000 0.000 0.241 230 I C 2.546 178.492 176.117 -0.284 0.000 1.075 230 I CA 1.199 62.503 61.300 0.007 0.000 1.334 230 I CB -0.400 37.531 38.000 -0.115 0.000 1.040 230 I HN 0.180 nan 8.210 nan 0.000 0.405 231 A N -0.080 122.606 122.820 -0.224 0.000 1.969 231 A HA -0.145 4.176 4.320 0.000 0.000 0.218 231 A C 2.457 180.036 177.584 -0.008 0.000 1.169 231 A CA 1.883 53.814 52.037 -0.177 0.000 0.635 231 A CB -0.594 18.423 19.000 0.029 0.000 0.810 231 A HN 0.406 nan 8.150 nan 0.000 0.445 232 S N -1.170 114.500 115.700 -0.049 0.000 2.368 232 S HA -0.140 4.330 4.470 0.000 0.000 0.224 232 S C 1.740 176.108 174.600 -0.386 0.000 1.029 232 S CA 1.532 59.638 58.200 -0.156 0.000 0.988 232 S CB -0.542 62.532 63.200 -0.211 0.000 0.838 232 S HN 0.705 nan 8.310 nan 0.000 0.462 233 Y N 1.299 121.336 120.300 -0.437 0.000 2.420 233 Y HA 0.203 4.754 4.550 0.000 0.000 0.292 233 Y C 2.547 178.005 175.900 -0.737 0.000 1.119 233 Y CA 0.377 58.075 58.100 -0.670 0.000 1.229 233 Y CB -0.441 37.417 38.460 -1.003 0.000 1.026 233 Y HN 0.261 nan 8.280 nan 0.000 0.554 234 A N -0.329 122.103 122.820 -0.647 0.000 2.015 234 A HA -0.149 4.172 4.320 0.000 0.000 0.219 234 A C 2.045 179.723 177.584 0.157 0.000 1.163 234 A CA 1.370 53.236 52.037 -0.285 0.000 0.646 234 A CB -0.733 17.991 19.000 -0.459 0.000 0.806 234 A HN 0.424 nan 8.150 nan 0.000 0.448 235 L N -0.722 120.619 121.223 0.197 0.000 2.179 235 L HA 0.073 4.413 4.340 0.000 0.000 0.208 235 L C 2.100 179.026 176.870 0.094 0.000 1.096 235 L CA 1.161 56.146 54.840 0.242 0.000 0.779 235 L CB -0.417 41.753 42.059 0.184 0.000 0.922 235 L HN 0.396 nan 8.230 nan 0.000 0.443 236 L N -0.890 120.309 121.223 -0.040 0.000 2.012 236 L HA -0.268 4.072 4.340 0.000 0.000 0.210 236 L C 2.223 179.136 176.870 0.072 0.000 1.073 236 L CA 2.208 57.021 54.840 -0.046 0.000 0.748 236 L CB -0.578 41.338 42.059 -0.239 0.000 0.891 236 L HN 0.343 nan 8.230 nan 0.000 0.431 237 T N -2.104 112.509 114.554 0.099 0.000 2.746 237 T HA -0.229 4.122 4.350 0.000 0.000 0.267 237 T C 1.631 176.424 174.700 0.154 0.000 1.039 237 T CA 1.499 63.707 62.100 0.179 0.000 1.142 237 T CB -0.348 68.613 68.868 0.155 0.000 0.866 237 T HN 0.457 nan 8.240 nan 0.000 0.444 238 H N 0.422 119.555 119.070 0.105 0.000 2.353 238 H HA 0.117 4.674 4.556 0.000 0.000 0.300 238 H C 2.155 177.508 175.328 0.042 0.000 1.090 238 H CA 1.152 57.256 56.048 0.093 0.000 1.327 238 H CB -0.256 29.568 29.762 0.104 0.000 1.383 238 H HN 0.181 nan 8.280 nan 0.000 0.508 239 L N -0.590 120.700 121.223 0.113 0.000 2.027 239 L HA -0.163 4.177 4.340 0.000 0.000 0.206 239 L C 2.236 179.070 176.870 -0.059 0.000 1.074 239 L CA 0.802 55.614 54.840 -0.046 0.000 0.745 239 L CB -0.268 41.723 42.059 -0.113 0.000 0.898 239 L HN 0.177 nan 8.230 nan 0.000 0.433 240 V N -0.098 119.796 119.914 -0.033 0.000 2.515 240 V HA -0.244 3.877 4.120 0.000 0.000 0.250 240 V C 2.675 178.716 176.094 -0.088 0.000 1.058 240 V CA 1.623 63.853 62.300 -0.117 0.000 1.064 240 V CB -0.822 30.905 31.823 -0.160 0.000 0.675 240 V HN 0.469 nan 8.190 nan 0.000 0.461 241 A N -0.683 122.132 122.820 -0.008 0.000 1.930 241 A HA -0.259 4.061 4.320 0.000 0.000 0.217 241 A C 2.079 179.689 177.584 0.044 0.000 1.175 241 A CA 2.040 54.078 52.037 0.002 0.000 0.627 241 A CB -0.743 18.265 19.000 0.014 0.000 0.815 241 A HN 0.670 nan 8.150 nan 0.000 0.443 242 H N 0.004 119.070 119.070 -0.007 0.000 2.267 242 H HA -0.168 4.389 4.556 0.000 0.000 0.297 242 H C 2.065 177.442 175.328 0.082 0.000 1.080 242 H CA 2.233 58.310 56.048 0.048 0.000 1.278 242 H CB -0.167 29.587 29.762 -0.014 0.000 1.365 242 H HN 0.609 nan 8.280 nan 0.000 0.489 243 E N -0.547 119.650 120.200 -0.005 0.000 2.085 243 E HA -0.141 4.210 4.350 0.000 0.000 0.194 243 E C 1.772 178.302 176.600 -0.116 0.000 0.994 243 E CA 1.757 58.107 56.400 -0.084 0.000 0.801 243 E CB -0.499 29.087 29.700 -0.190 0.000 0.743 243 E HN 0.528 nan 8.360 nan 0.000 0.453 244 C N 0.134 119.359 119.300 -0.126 0.000 2.626 244 C HA 0.413 4.873 4.460 0.000 0.000 0.266 244 C C 1.455 176.372 174.990 -0.120 0.000 1.317 244 C CA 0.289 59.223 59.018 -0.139 0.000 1.716 244 C CB -1.106 26.538 27.740 -0.159 0.000 1.819 244 C HN 0.717 nan 8.230 nan 0.000 0.578 245 G N 1.085 109.826 108.800 -0.099 0.000 2.256 245 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 245 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 245 G C -0.306 174.559 174.900 -0.058 0.000 1.076 245 G CA 0.012 45.056 45.100 -0.094 0.000 0.882 245 G HN 0.531 nan 8.290 nan 0.000 0.497 246 L N -0.887 120.315 121.223 -0.035 0.000 2.303 246 L HA 0.689 5.029 4.340 0.000 0.000 0.266 246 L C 0.233 177.107 176.870 0.007 0.000 1.011 246 L CA -1.372 53.454 54.840 -0.023 0.000 0.818 246 L CB 1.334 43.371 42.059 -0.036 0.000 1.326 246 L HN -0.012 nan 8.230 nan 0.000 0.435 247 E N 0.433 120.641 120.200 0.014 0.000 2.314 247 E HA 0.319 4.669 4.350 0.000 0.000 0.262 247 E C -0.795 175.810 176.600 0.008 0.000 1.093 247 E CA -0.556 55.857 56.400 0.022 0.000 0.908 247 E CB 1.913 31.632 29.700 0.032 0.000 1.091 247 E HN 0.125 nan 8.360 nan 0.000 0.425 248 V N 0.988 120.886 119.914 -0.027 0.000 2.567 248 V HA 0.522 4.642 4.120 0.000 0.000 0.289 248 V C 0.749 176.850 176.094 0.013 0.000 1.049 248 V CA 0.573 62.833 62.300 -0.067 0.000 0.969 248 V CB 1.472 33.104 31.823 -0.319 0.000 0.995 248 V HN 0.764 nan 8.190 nan 0.000 0.471 249 G N 4.329 113.164 108.800 0.059 0.000 2.754 249 G HA2 0.367 4.327 3.960 0.000 0.000 0.210 249 G HA3 0.367 4.327 3.960 0.000 0.000 0.210 249 G C -0.216 174.749 174.900 0.109 0.000 2.092 249 G CA -0.126 45.030 45.100 0.093 0.000 0.766 249 G HN 0.623 nan 8.290 nan 0.000 0.745 250 E N -0.998 119.281 120.200 0.132 0.000 2.277 250 E HA 0.509 4.859 4.350 0.000 0.000 0.266 250 E C -1.922 174.811 176.600 0.221 0.000 0.901 250 E CA -0.758 55.733 56.400 0.151 0.000 0.782 250 E CB 2.897 32.642 29.700 0.076 0.000 1.228 250 E HN 0.172 nan 8.360 nan 0.000 0.424 251 F N 2.679 122.713 119.950 0.139 0.000 2.402 251 F HA 0.492 5.019 4.527 0.000 0.000 0.355 251 F C -1.363 174.543 175.800 0.177 0.000 1.123 251 F CA -0.967 57.111 58.000 0.131 0.000 1.021 251 F CB 0.417 39.488 39.000 0.117 0.000 1.160 251 F HN 0.289 nan 8.300 nan 0.000 0.451 252 I N 6.323 126.567 120.570 -0.543 0.000 2.321 252 I HA 0.231 4.402 4.170 0.000 0.000 0.291 252 I C -0.598 175.071 176.117 -0.748 0.000 0.998 252 I CA -0.260 60.734 61.300 -0.510 0.000 1.227 252 I CB 1.103 38.950 38.000 -0.255 0.000 1.368 252 I HN 0.607 nan 8.210 nan 0.000 0.466 253 H N 4.854 123.511 119.070 -0.688 0.000 2.595 253 H HA 0.445 5.001 4.556 0.000 0.000 0.313 253 H C -0.842 174.188 175.328 -0.497 0.000 1.023 253 H CA -0.504 55.190 56.048 -0.590 0.000 1.218 253 H CB 0.776 30.335 29.762 -0.338 0.000 1.403 253 H HN 0.551 nan 8.280 nan 0.000 0.477 254 T N 5.485 119.867 114.554 -0.286 0.000 2.859 254 T HA 0.293 4.643 4.350 0.000 0.000 0.281 254 T C -0.802 173.587 174.700 -0.517 0.000 1.005 254 T CA -0.376 61.562 62.100 -0.269 0.000 1.025 254 T CB 0.615 69.423 68.868 -0.100 0.000 0.977 254 T HN 0.298 nan 8.240 nan 0.000 0.458 255 F N 0.564 120.389 119.950 -0.209 0.000 2.520 255 F HA 0.600 5.127 4.527 0.000 0.000 0.322 255 F C 1.121 176.697 175.800 -0.373 0.000 1.103 255 F CA -0.805 57.038 58.000 -0.261 0.000 0.926 255 F CB 1.747 40.687 39.000 -0.100 0.000 1.154 255 F HN 0.718 nan 8.300 nan 0.000 0.453 256 G N 0.470 109.166 108.800 -0.173 0.000 2.672 256 G HA2 -0.048 3.912 3.960 0.000 0.000 0.200 256 G HA3 -0.048 3.912 3.960 0.000 0.000 0.200 256 G C -0.419 174.645 174.900 0.273 0.000 1.819 256 G CA -0.050 45.045 45.100 -0.009 0.000 0.902 256 G HN 0.545 nan 8.290 nan 0.000 0.512 257 D N 1.699 122.346 120.400 0.411 0.000 2.338 257 D HA 0.438 5.079 4.640 0.000 0.000 0.255 257 D C -0.212 176.242 176.300 0.256 0.000 1.237 257 D CA -0.140 54.079 54.000 0.366 0.000 0.883 257 D CB 0.977 41.953 40.800 0.294 0.000 1.087 257 D HN 0.253 nan 8.370 nan 0.000 0.485 258 A N 5.370 128.245 122.820 0.091 0.000 2.276 258 A HA 0.528 4.848 4.320 0.000 0.000 0.316 258 A C -0.481 177.070 177.584 -0.055 0.000 1.229 258 A CA -0.652 51.297 52.037 -0.146 0.000 0.851 258 A CB 0.791 19.472 19.000 -0.531 0.000 1.165 258 A HN 0.749 nan 8.150 nan 0.000 0.513 259 H N 1.195 120.213 119.070 -0.088 0.000 2.895 259 H HA 0.661 5.218 4.556 0.001 0.000 0.373 259 H C -2.126 173.153 175.328 -0.081 0.000 1.174 259 H CA -1.245 54.728 56.048 -0.124 0.000 1.144 259 H CB 1.327 30.950 29.762 -0.231 0.000 1.793 259 H HN 0.476 nan 8.280 nan 0.000 0.551 260 L N 2.678 123.916 121.223 0.026 0.000 2.298 260 L HA 0.311 4.651 4.340 0.000 0.000 0.284 260 L C -1.166 175.754 176.870 0.083 0.000 1.013 260 L CA -0.668 54.236 54.840 0.107 0.000 0.824 260 L CB 0.336 42.457 42.059 0.104 0.000 1.221 260 L HN 0.528 nan 8.230 nan 0.000 0.418 261 Y N 3.947 124.329 120.300 0.137 0.000 2.511 261 Y HA 0.031 4.581 4.550 0.000 0.000 0.332 261 Y C 1.553 177.434 175.900 -0.032 0.000 1.177 261 Y CA 0.392 58.476 58.100 -0.027 0.000 1.422 261 Y CB 0.997 39.343 38.460 -0.189 0.000 1.271 261 Y HN 0.462 nan 8.280 nan 0.000 0.550 262 V N 2.257 122.233 119.914 0.103 0.000 2.439 262 V HA -0.369 3.752 4.120 0.000 0.000 0.253 262 V C 1.456 177.613 176.094 0.104 0.000 1.074 262 V CA 2.300 64.684 62.300 0.140 0.000 1.076 262 V CB -0.488 31.377 31.823 0.070 0.000 0.664 262 V HN 0.880 nan 8.190 nan 0.000 0.461 263 N N -1.193 117.529 118.700 0.036 0.000 2.346 263 N HA -0.017 4.723 4.740 0.000 0.000 0.225 263 N C 0.681 176.218 175.510 0.044 0.000 1.144 263 N CA 0.379 53.438 53.050 0.014 0.000 0.837 263 N CB -0.589 37.889 38.487 -0.014 0.000 1.069 263 N HN 0.684 nan 8.380 nan 0.000 0.487 264 H N -0.812 118.251 119.070 -0.011 0.000 3.233 264 H HA 0.309 4.865 4.556 0.001 0.000 0.263 264 H C 1.341 176.541 175.328 -0.214 0.000 1.168 264 H CA -0.393 55.543 56.048 -0.187 0.000 1.159 264 H CB 0.947 30.641 29.762 -0.114 0.000 1.593 264 H HN 0.007 nan 8.280 nan 0.000 0.580 265 L N 0.632 121.858 121.223 0.004 0.000 2.046 265 L HA -0.175 4.165 4.340 0.000 0.000 0.208 265 L C 1.527 178.346 176.870 -0.085 0.000 1.077 265 L CA 1.368 56.179 54.840 -0.048 0.000 0.747 265 L CB -0.301 41.737 42.059 -0.035 0.000 0.896 265 L HN 0.365 nan 8.230 nan 0.000 0.432 266 D N -0.170 120.186 120.400 -0.074 0.000 2.144 266 D HA -0.182 4.458 4.640 0.000 0.000 0.199 266 D C 2.295 178.530 176.300 -0.108 0.000 0.984 266 D CA 1.112 55.068 54.000 -0.072 0.000 0.834 266 D CB -0.066 40.708 40.800 -0.043 0.000 0.955 266 D HN 0.324 nan 8.370 nan 0.000 0.465 267 Q N -0.019 119.654 119.800 -0.212 0.000 2.083 267 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 267 Q C 2.094 177.952 176.000 -0.238 0.000 0.969 267 Q CA 0.419 56.046 55.803 -0.293 0.000 0.838 267 Q CB -0.087 28.237 28.738 -0.690 0.000 0.900 267 Q HN 0.216 nan 8.270 nan 0.000 0.436 268 I N 0.530 120.928 120.570 -0.286 0.000 2.439 268 I HA -0.178 3.992 4.170 0.000 0.000 0.251 268 I C 1.311 177.414 176.117 -0.023 0.000 1.139 268 I CA 1.342 62.620 61.300 -0.038 0.000 1.438 268 I CB 0.029 38.040 38.000 0.019 0.000 1.085 268 I HN 0.006 nan 8.210 nan 0.000 0.427 269 K N 0.110 120.474 120.400 -0.060 0.000 2.097 269 K HA -0.206 4.115 4.320 0.000 0.000 0.206 269 K C 2.111 178.693 176.600 -0.030 0.000 1.049 269 K CA 1.389 57.647 56.287 -0.048 0.000 0.933 269 K CB -0.235 32.233 32.500 -0.053 0.000 0.717 269 K HN 0.322 nan 8.250 nan 0.000 0.442 270 E N 1.404 121.591 120.200 -0.023 0.000 2.072 270 E HA -0.224 4.126 4.350 0.000 0.000 0.190 270 E C 2.059 178.656 176.600 -0.004 0.000 0.982 270 E CA 1.212 57.607 56.400 -0.008 0.000 0.803 270 E CB 0.108 29.809 29.700 0.003 0.000 0.755 270 E HN 0.328 nan 8.360 nan 0.000 0.453 271 Q N 0.355 120.173 119.800 0.030 0.000 2.135 271 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 271 Q C 2.311 178.295 176.000 -0.028 0.000 0.981 271 Q CA 1.219 57.038 55.803 0.028 0.000 0.856 271 Q CB -0.148 28.691 28.738 0.168 0.000 0.902 271 Q HN 0.303 nan 8.270 nan 0.000 0.425 272 L N 0.856 122.071 121.223 -0.013 0.000 2.549 272 L HA -0.067 4.274 4.340 0.000 0.000 0.229 272 L C 1.847 178.691 176.870 -0.044 0.000 1.158 272 L CA 0.913 55.733 54.840 -0.034 0.000 0.842 272 L CB -0.184 41.851 42.059 -0.040 0.000 0.952 272 L HN 0.307 nan 8.230 nan 0.000 0.452 273 S N -1.506 114.166 115.700 -0.048 0.000 2.572 273 S HA 0.185 4.655 4.470 0.000 0.000 0.228 273 S C 0.714 175.277 174.600 -0.061 0.000 0.963 273 S CA -0.661 57.517 58.200 -0.037 0.000 0.939 273 S CB 0.121 63.310 63.200 -0.018 0.000 0.804 273 S HN 0.270 nan 8.310 nan 0.000 0.480 274 R N 0.656 121.066 120.500 -0.150 0.000 2.573 274 R HA 0.569 4.909 4.340 0.000 0.000 0.272 274 R C -0.804 175.392 176.300 -0.174 0.000 1.009 274 R CA -0.466 55.446 56.100 -0.314 0.000 1.059 274 R CB 1.007 30.826 30.300 -0.801 0.000 1.112 274 R HN 0.086 nan 8.270 nan 0.000 0.517 275 T N 3.266 117.798 114.554 -0.035 0.000 2.770 275 T HA 0.258 4.608 4.350 0.000 0.000 0.283 275 T C -2.443 172.341 174.700 0.141 0.000 0.988 275 T CA -1.579 60.562 62.100 0.068 0.000 0.957 275 T CB 1.576 70.511 68.868 0.112 0.000 0.930 275 T HN 0.288 nan 8.240 nan 0.000 0.443 276 P HA 0.013 nan 4.420 nan 0.000 0.260 276 P C 0.091 177.483 177.300 0.153 0.000 1.147 276 P CA 0.219 63.398 63.100 0.132 0.000 0.758 276 P CB 0.486 32.247 31.700 0.103 0.000 0.744 277 R N 4.852 125.453 120.500 0.169 0.000 2.580 277 R HA 0.393 4.733 4.340 0.000 0.000 0.267 277 R C -1.969 174.387 176.300 0.094 0.000 1.125 277 R CA -1.715 54.453 56.100 0.113 0.000 1.188 277 R CB -1.016 29.332 30.300 0.079 0.000 1.155 277 R HN 0.310 nan 8.270 nan 0.000 0.586 278 P HA 0.074 nan 4.420 nan 0.000 0.264 278 P C -1.135 176.219 177.300 0.090 0.000 1.193 278 P CA 0.241 63.384 63.100 0.072 0.000 0.763 278 P CB 0.799 32.530 31.700 0.052 0.000 0.810 279 A N 6.355 129.236 122.820 0.101 0.000 2.425 279 A HA 0.379 4.700 4.320 0.000 0.000 0.242 279 A C -1.720 175.933 177.584 0.116 0.000 1.077 279 A CA -0.853 51.257 52.037 0.120 0.000 0.781 279 A CB -0.970 18.098 19.000 0.113 0.000 1.020 279 A HN 0.425 nan 8.150 nan 0.000 0.494 280 P HA 0.271 nan 4.420 nan 0.000 0.000 280 P C -0.414 176.909 177.300 0.040 0.000 0.000 280 P CA -0.000 63.146 63.100 0.078 0.000 0.000 280 P CB 0.401 32.120 31.700 0.031 0.000 0.000 281 T N 0.435 114.968 114.554 -0.034 0.000 2.879 281 T HA 0.400 4.750 4.350 0.000 0.000 0.290 281 T C -0.388 174.209 174.700 -0.172 0.000 0.993 281 T CA -0.332 61.741 62.100 -0.045 0.000 0.975 281 T CB 0.768 69.628 68.868 -0.012 0.000 0.981 281 T HN 0.179 nan 8.240 nan 0.000 0.439 282 L N 3.320 124.400 121.223 -0.238 0.000 2.350 282 L HA 0.604 4.944 4.340 0.000 0.000 0.275 282 L C -0.109 176.642 176.870 -0.199 0.000 1.099 282 L CA -0.116 54.492 54.840 -0.387 0.000 0.808 282 L CB 1.387 43.039 42.059 -0.679 0.000 1.149 282 L HN 0.637 nan 8.230 nan 0.000 0.442 283 Q N 3.710 123.405 119.800 -0.176 0.000 2.310 283 Q HA 0.597 4.938 4.340 0.000 0.000 0.270 283 Q C -1.890 174.049 176.000 -0.101 0.000 1.025 283 Q CA -0.345 55.401 55.803 -0.096 0.000 0.772 283 Q CB 1.384 30.076 28.738 -0.077 0.000 1.253 283 Q HN 0.663 nan 8.270 nan 0.000 0.450 284 L N 3.023 124.188 121.223 -0.096 0.000 2.334 284 L HA 0.470 4.810 4.340 0.000 0.000 0.276 284 L C 0.005 176.777 176.870 -0.163 0.000 1.014 284 L CA -1.203 53.545 54.840 -0.152 0.000 0.815 284 L CB 1.643 43.501 42.059 -0.335 0.000 1.268 284 L HN 0.703 nan 8.230 nan 0.000 0.428 285 N N 5.032 123.618 118.700 -0.191 0.000 2.374 285 N HA -0.023 4.717 4.740 0.000 0.000 0.269 285 N C -1.649 173.855 175.510 -0.010 0.000 1.310 285 N CA -0.870 52.082 53.050 -0.164 0.000 0.877 285 N CB 1.035 39.304 38.487 -0.363 0.000 1.096 285 N HN 0.387 nan 8.380 nan 0.000 0.484 286 P HA 0.025 nan 4.420 nan 0.000 0.231 286 P C -0.167 177.173 177.300 0.065 0.000 1.168 286 P CA 0.736 63.906 63.100 0.116 0.000 0.779 286 P CB 0.632 32.399 31.700 0.112 0.000 0.844 287 D N -0.471 119.950 120.400 0.036 0.000 2.389 287 D HA 0.100 4.740 4.640 0.000 0.000 0.206 287 D C 0.566 176.915 176.300 0.082 0.000 1.055 287 D CA 0.417 54.467 54.000 0.083 0.000 0.856 287 D CB 0.694 41.523 40.800 0.048 0.000 0.957 287 D HN 0.253 nan 8.370 nan 0.000 0.509 288 K N 0.613 121.025 120.400 0.020 0.000 2.206 288 K HA 0.301 4.622 4.320 0.000 0.000 0.264 288 K C 0.156 176.892 176.600 0.226 0.000 0.967 288 K CA -0.470 55.899 56.287 0.137 0.000 0.844 288 K CB 1.845 34.383 32.500 0.064 0.000 1.099 288 K HN 0.035 nan 8.250 nan 0.000 0.441 289 H N 1.161 120.409 119.070 0.297 0.000 3.078 289 H HA 0.056 4.612 4.556 0.000 0.000 0.263 289 H C -0.897 174.472 175.328 0.069 0.000 1.177 289 H CA -0.146 56.001 56.048 0.164 0.000 1.128 289 H CB 0.891 30.612 29.762 -0.069 0.000 1.623 289 H HN 0.653 nan 8.280 nan 0.000 0.592 290 D N 1.400 121.926 120.400 0.210 0.000 2.412 290 D HA 0.141 4.781 4.640 0.000 0.000 0.224 290 D C 1.480 177.814 176.300 0.056 0.000 1.093 290 D CA -0.509 53.531 54.000 0.067 0.000 0.850 290 D CB 0.872 41.740 40.800 0.114 0.000 1.046 290 D HN 0.296 nan 8.370 nan 0.000 0.507 291 I N -2.427 117.990 120.570 -0.254 0.000 3.111 291 I HA 0.017 4.187 4.170 0.000 0.000 0.272 291 I C 0.497 176.625 176.117 0.017 0.000 1.268 291 I CA 0.390 61.422 61.300 -0.447 0.000 1.467 291 I CB -0.189 37.457 38.000 -0.590 0.000 1.087 291 I HN 0.117 nan 8.210 nan 0.000 0.467 292 F N 1.779 121.772 119.950 0.072 0.000 2.558 292 F HA 0.028 4.555 4.527 0.001 0.000 0.298 292 F C 1.501 177.401 175.800 0.167 0.000 1.119 292 F CA 0.546 58.631 58.000 0.142 0.000 1.451 292 F CB -0.572 38.480 39.000 0.088 0.000 1.091 292 F HN 0.189 nan 8.300 nan 0.000 0.563 293 D N -1.239 119.367 120.400 0.343 0.000 2.363 293 D HA 0.059 4.699 4.640 0.000 0.000 0.214 293 D C 0.509 177.023 176.300 0.355 0.000 1.093 293 D CA 0.030 54.179 54.000 0.249 0.000 0.837 293 D CB -0.173 40.739 40.800 0.186 0.000 0.948 293 D HN 0.083 nan 8.370 nan 0.000 0.507 294 F N 0.984 121.042 119.950 0.181 0.000 2.485 294 F HA 0.099 4.626 4.527 0.000 0.000 0.327 294 F C 1.124 177.041 175.800 0.196 0.000 1.203 294 F CA -0.100 57.985 58.000 0.140 0.000 1.295 294 F CB 0.799 39.857 39.000 0.096 0.000 1.191 294 F HN -0.209 nan 8.300 nan 0.000 0.588 295 D N 0.562 121.074 120.400 0.186 0.000 2.523 295 D HA 0.251 4.891 4.640 0.000 0.000 0.236 295 D C 0.726 177.070 176.300 0.073 0.000 1.094 295 D CA -0.520 53.570 54.000 0.150 0.000 0.942 295 D CB 1.371 42.218 40.800 0.077 0.000 1.447 295 D HN 0.238 nan 8.370 nan 0.000 0.479 296 M N 0.962 120.607 119.600 0.075 0.000 2.089 296 M HA -0.186 4.295 4.480 0.000 0.000 0.257 296 M C 1.548 177.844 176.300 -0.008 0.000 1.071 296 M CA 1.721 57.035 55.300 0.023 0.000 1.096 296 M CB -0.941 31.687 32.600 0.046 0.000 1.330 296 M HN 0.501 nan 8.290 nan 0.000 0.403 297 K N 0.014 120.403 120.400 -0.019 0.000 2.218 297 K HA -0.170 4.150 4.320 0.000 0.000 0.205 297 K C 1.243 177.775 176.600 -0.114 0.000 1.046 297 K CA 1.086 57.341 56.287 -0.054 0.000 0.933 297 K CB -0.403 32.066 32.500 -0.053 0.000 0.728 297 K HN 0.450 nan 8.250 nan 0.000 0.454 298 D N 0.430 120.713 120.400 -0.195 0.000 2.363 298 D HA 0.020 4.660 4.640 0.000 0.000 0.220 298 D C 0.357 176.534 176.300 -0.204 0.000 0.994 298 D CA 0.690 54.461 54.000 -0.382 0.000 0.890 298 D CB 0.145 40.352 40.800 -0.988 0.000 0.906 298 D HN 0.192 nan 8.370 nan 0.000 0.530 299 I N 0.870 121.407 120.570 -0.055 0.000 2.418 299 I HA 0.205 4.376 4.170 0.000 0.000 0.287 299 I C 0.064 176.184 176.117 0.006 0.000 1.008 299 I CA -0.588 60.715 61.300 0.005 0.000 1.104 299 I CB 1.924 39.964 38.000 0.066 0.000 1.264 299 I HN -0.485 nan 8.210 nan 0.000 0.438 300 K N 5.640 126.011 120.400 -0.049 0.000 2.259 300 K HA 0.618 4.938 4.320 0.000 0.000 0.252 300 K C -1.386 175.108 176.600 -0.178 0.000 0.936 300 K CA -1.066 55.183 56.287 -0.064 0.000 0.810 300 K CB 2.952 35.411 32.500 -0.069 0.000 1.143 300 K HN 0.294 nan 8.250 nan 0.000 0.427 301 L N 4.210 125.290 121.223 -0.239 0.000 2.296 301 L HA 0.429 4.769 4.340 0.000 0.000 0.286 301 L C -1.219 175.530 176.870 -0.202 0.000 1.023 301 L CA -0.344 54.244 54.840 -0.420 0.000 0.812 301 L CB 0.780 42.406 42.059 -0.722 0.000 1.223 301 L HN 0.471 nan 8.230 nan 0.000 0.421 302 L N 4.992 126.127 121.223 -0.146 0.000 2.334 302 L HA 0.509 4.849 4.340 0.000 0.000 0.273 302 L C 0.426 177.280 176.870 -0.027 0.000 1.013 302 L CA -0.953 53.847 54.840 -0.065 0.000 0.816 302 L CB 1.364 43.393 42.059 -0.050 0.000 1.278 302 L HN 0.756 nan 8.230 nan 0.000 0.431 303 N N 0.062 118.765 118.700 0.004 0.000 2.776 303 N HA -0.282 4.459 4.740 0.000 0.000 0.249 303 N C -0.874 174.684 175.510 0.080 0.000 1.111 303 N CA 0.328 53.394 53.050 0.026 0.000 0.711 303 N CB -1.270 37.230 38.487 0.021 0.000 1.065 303 N HN 0.497 nan 8.380 nan 0.000 0.556 304 Y N 1.938 122.195 120.300 -0.072 0.000 2.486 304 Y HA 0.374 4.924 4.550 0.001 0.000 0.348 304 Y C -0.181 175.695 175.900 -0.041 0.000 1.000 304 Y CA -1.374 56.686 58.100 -0.066 0.000 1.253 304 Y CB 0.486 38.884 38.460 -0.103 0.000 1.140 304 Y HN 0.103 nan 8.280 nan 0.000 0.526 305 D N 9.324 129.567 120.400 -0.260 0.000 2.458 305 D HA 0.345 4.985 4.640 0.000 0.000 0.258 305 D C -2.872 173.177 176.300 -0.419 0.000 1.134 305 D CA -1.921 51.883 54.000 -0.326 0.000 0.915 305 D CB 0.977 41.683 40.800 -0.157 0.000 1.028 305 D HN 0.290 nan 8.370 nan 0.000 0.508 306 P HA 0.249 nan 4.420 nan 0.000 0.284 306 P C -0.557 176.667 177.300 -0.127 0.000 1.287 306 P CA -0.529 62.345 63.100 -0.377 0.000 0.824 306 P CB 1.136 32.485 31.700 -0.585 0.000 1.180 307 Y N -0.614 119.621 120.300 -0.109 0.000 2.240 307 Y HA 0.266 4.817 4.550 0.001 0.000 0.341 307 Y C -1.397 174.478 175.900 -0.042 0.000 1.326 307 Y CA -1.488 56.581 58.100 -0.052 0.000 1.569 307 Y CB -1.137 37.318 38.460 -0.008 0.000 1.426 307 Y HN 0.284 nan 8.280 nan 0.000 0.587 308 P HA 0.032 nan 4.420 nan 0.000 0.267 308 P C -1.119 176.245 177.300 0.105 0.000 1.201 308 P CA 0.114 63.274 63.100 0.100 0.000 0.775 308 P CB 0.367 32.124 31.700 0.095 0.000 0.854 309 A N 3.057 125.925 122.820 0.080 0.000 2.448 309 A HA 0.276 4.596 4.320 0.000 0.000 0.239 309 A C 0.072 177.720 177.584 0.107 0.000 1.080 309 A CA 0.269 52.356 52.037 0.083 0.000 0.779 309 A CB -0.400 18.645 19.000 0.075 0.000 1.026 309 A HN 0.478 nan 8.150 nan 0.000 0.499 310 I N 1.205 121.858 120.570 0.138 0.000 2.439 310 I HA 0.241 4.411 4.170 0.000 0.000 0.285 310 I C 0.159 176.419 176.117 0.240 0.000 1.021 310 I CA -0.449 60.977 61.300 0.211 0.000 1.091 310 I CB 1.688 39.900 38.000 0.353 0.000 1.242 310 I HN 0.712 nan 8.210 nan 0.000 0.439 311 K N 5.372 125.878 120.400 0.176 0.000 2.322 311 K HA 0.663 4.983 4.320 0.000 0.000 0.283 311 K C -0.701 176.012 176.600 0.189 0.000 1.042 311 K CA -0.071 56.312 56.287 0.159 0.000 0.958 311 K CB 0.971 33.534 32.500 0.105 0.000 0.984 311 K HN 0.778 nan 8.250 nan 0.000 0.473 312 A N 5.092 128.045 122.820 0.222 0.000 2.549 312 A HA 0.483 4.804 4.320 0.000 0.000 0.297 312 A C -2.672 175.059 177.584 0.246 0.000 1.061 312 A CA -1.470 50.701 52.037 0.222 0.000 0.690 312 A CB 1.135 20.274 19.000 0.232 0.000 1.287 312 A HN 0.655 nan 8.150 nan 0.000 0.402 313 P HA 0.194 nan 4.420 nan 0.000 0.262 313 P C -0.101 177.350 177.300 0.252 0.000 1.199 313 P CA 0.301 63.515 63.100 0.190 0.000 0.763 313 P CB 0.330 32.093 31.700 0.106 0.000 0.790 314 V N 3.133 123.130 119.914 0.140 0.000 2.811 314 V HA 0.287 4.408 4.120 0.000 0.000 0.302 314 V C 1.079 177.128 176.094 -0.074 0.000 1.063 314 V CA -0.405 61.946 62.300 0.085 0.000 1.088 314 V CB 0.666 32.519 31.823 0.048 0.000 0.982 314 V HN 0.742 nan 8.190 nan 0.000 0.485 315 A N 4.621 127.283 122.820 -0.264 0.000 2.363 315 A HA 0.727 5.047 4.320 0.000 0.000 0.270 315 A C -0.155 177.289 177.584 -0.233 0.000 1.121 315 A CA -0.185 51.565 52.037 -0.479 0.000 0.800 315 A CB 0.678 18.844 19.000 -1.390 0.000 1.052 315 A HN 1.332 nan 8.150 nan 0.000 0.493 316 V N 0.000 119.855 119.914 -0.098 0.000 2.409 316 V HA 0.000 4.120 4.120 0.000 0.000 0.244 316 V CA 0.000 62.349 62.300 0.081 0.000 1.235 316 V CB 0.000 31.924 31.823 0.169 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556