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 1bc5_1_A DATA FIRST_RESID 16 DATA SEQUENCE MTQRLALSDA HFRRICQLIY QRAGIVLADH KRDMVYNRLV RRLRALGLDD DATA SEQUENCE FGRYLSMLEA NQNSAEWQAF INALTTNLTA FFREAHHFPI LAEHARRRHG DATA SEQUENCE EYRVWSAAAS TGEEPYSIAI TLADALGMAP GRWKVFASDI DTEVLEKARS DATA SEQUENCE GIYRLSELKT LSPQQLQRYF MRGTGPHEGL VRVRQELANY VEFSSVNLLE DATA SEQUENCE KQYNVPGPFD AIFCRNVMIY FDKTTQEDIL RRFVPLLKPD GLLFAGHSEN DATA SEQUENCE FSNLVREFSL RGQTVYALS 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.334 176.300 0.057 0.000 1.140 16 M CA 0.000 55.322 55.300 0.037 0.000 0.988 16 M CB 0.000 32.621 32.600 0.035 0.000 1.302 17 T N -1.234 113.354 114.554 0.057 0.000 2.618 17 T HA 0.384 4.734 4.350 -0.000 0.000 0.256 17 T C -2.073 172.667 174.700 0.067 0.000 1.686 17 T CA -0.009 62.141 62.100 0.083 0.000 0.992 17 T CB 1.178 70.111 68.868 0.108 0.000 2.095 17 T HN 0.518 nan 8.240 nan 0.000 0.408 18 Q N 0.268 120.115 119.800 0.079 0.000 3.077 18 Q HA 0.247 4.587 4.340 -0.000 0.000 0.317 18 Q C -1.809 174.238 176.000 0.079 0.000 0.864 18 Q CA -0.640 55.200 55.803 0.062 0.000 0.808 18 Q CB 0.998 29.765 28.738 0.049 0.000 1.532 18 Q HN 0.644 nan 8.270 nan 0.000 0.474 19 R N 2.086 122.625 120.500 0.065 0.000 2.606 19 R HA 0.173 4.513 4.340 -0.000 0.000 0.276 19 R C -0.096 176.274 176.300 0.117 0.000 1.416 19 R CA 0.433 56.575 56.100 0.070 0.000 1.064 19 R CB -2.128 28.203 30.300 0.051 0.000 1.117 19 R HN 0.670 nan 8.270 nan 0.000 0.543 20 L N 1.461 122.769 121.223 0.141 0.000 3.295 20 L HA -0.288 4.052 4.340 -0.000 0.000 0.686 20 L C -0.993 176.114 176.870 0.394 0.000 1.088 20 L CA 0.614 55.593 54.840 0.232 0.000 1.255 20 L CB -0.596 41.584 42.059 0.202 0.000 1.713 20 L HN 0.693 nan 8.230 nan 0.000 0.868 21 A N 4.017 127.061 122.820 0.372 0.000 2.365 21 A HA 0.804 5.124 4.320 -0.000 0.000 0.318 21 A C -0.848 176.969 177.584 0.389 0.000 1.091 21 A CA -0.556 51.666 52.037 0.307 0.000 0.763 21 A CB 1.871 20.955 19.000 0.140 0.000 1.248 21 A HN 0.429 nan 8.150 nan 0.000 0.442 22 L N 2.862 124.219 121.223 0.223 0.000 2.257 22 L HA 0.521 4.861 4.340 -0.000 0.000 0.290 22 L C 0.640 177.532 176.870 0.037 0.000 1.044 22 L CA 0.221 55.084 54.840 0.039 0.000 0.810 22 L CB 0.853 42.868 42.059 -0.073 0.000 1.193 22 L HN 0.756 nan 8.230 nan 0.000 0.425 23 S N 1.543 117.292 115.700 0.080 0.000 2.610 23 S HA 0.285 4.754 4.470 -0.000 0.000 0.273 23 S C 0.720 175.327 174.600 0.011 0.000 1.274 23 S CA -0.328 57.864 58.200 -0.014 0.000 1.023 23 S CB 0.940 64.055 63.200 -0.141 0.000 0.962 23 S HN 0.695 nan 8.310 nan 0.000 0.523 24 D N 2.002 122.404 120.400 0.004 0.000 2.158 24 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 24 D C 2.102 178.462 176.300 0.101 0.000 0.995 24 D CA 1.876 55.920 54.000 0.074 0.000 0.846 24 D CB -0.410 40.412 40.800 0.037 0.000 0.941 24 D HN 0.703 nan 8.370 nan 0.000 0.456 25 A N 0.102 122.915 122.820 -0.011 0.000 1.902 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 25 A C 1.777 179.387 177.584 0.044 0.000 1.181 25 A CA 1.491 53.507 52.037 -0.035 0.000 0.623 25 A CB -0.844 18.068 19.000 -0.146 0.000 0.818 25 A HN 0.404 nan 8.150 nan 0.000 0.443 26 H N -2.977 116.150 119.070 0.094 0.000 2.403 26 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 26 H C 1.853 177.241 175.328 0.099 0.000 1.059 26 H CA 1.131 57.231 56.048 0.087 0.000 1.363 26 H CB -0.095 29.709 29.762 0.071 0.000 1.410 26 H HN 0.577 nan 8.280 nan 0.000 0.528 27 F N 1.921 121.918 119.950 0.079 0.000 2.134 27 F HA -0.162 4.365 4.527 0.000 0.000 0.299 27 F C 2.168 178.006 175.800 0.063 0.000 1.097 27 F CA 1.158 59.179 58.000 0.035 0.000 1.264 27 F CB 0.002 39.001 39.000 -0.001 0.000 1.001 27 F HN -0.108 nan 8.300 nan 0.000 0.479 28 R N 0.329 120.813 120.500 -0.026 0.000 2.115 28 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 28 R C 2.386 178.642 176.300 -0.074 0.000 1.111 28 R CA 0.699 56.720 56.100 -0.132 0.000 0.976 28 R CB -0.763 29.537 30.300 -0.000 0.000 0.870 28 R HN 0.238 nan 8.270 nan 0.000 0.445 29 R N 0.937 121.454 120.500 0.029 0.000 2.075 29 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 29 R C 2.307 178.654 176.300 0.079 0.000 1.126 29 R CA 1.030 57.171 56.100 0.068 0.000 0.963 29 R CB -0.577 29.798 30.300 0.124 0.000 0.858 29 R HN 0.212 nan 8.270 nan 0.000 0.435 30 I N -0.088 120.535 120.570 0.089 0.000 2.208 30 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 30 I C 2.482 178.668 176.117 0.114 0.000 1.097 30 I CA 1.119 62.535 61.300 0.194 0.000 1.363 30 I CB -0.291 37.823 38.000 0.189 0.000 1.051 30 I HN 0.126 nan 8.210 nan 0.000 0.413 31 C N 0.244 119.468 119.300 -0.127 0.000 2.429 31 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 31 C C 2.843 177.852 174.990 0.033 0.000 1.262 31 C CA 0.836 59.767 59.018 -0.145 0.000 1.733 31 C CB -1.133 26.389 27.740 -0.364 0.000 2.010 31 C HN 0.530 nan 8.230 nan 0.000 0.483 32 Q N 0.398 120.219 119.800 0.036 0.000 2.046 32 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 32 Q C 2.256 178.380 176.000 0.206 0.000 0.975 32 Q CA 1.238 57.094 55.803 0.089 0.000 0.836 32 Q CB -0.287 28.480 28.738 0.049 0.000 0.896 32 Q HN 0.653 nan 8.270 nan 0.000 0.428 33 L N 0.030 121.398 121.223 0.241 0.000 2.046 33 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 33 L C 2.406 179.573 176.870 0.495 0.000 1.077 33 L CA 0.657 55.712 54.840 0.359 0.000 0.747 33 L CB -0.385 41.866 42.059 0.321 0.000 0.896 33 L HN 0.252 nan 8.230 nan 0.000 0.432 34 I N -1.210 119.654 120.570 0.489 0.000 2.617 34 I HA -0.266 3.904 4.170 -0.000 0.000 0.256 34 I C 2.312 178.580 176.117 0.252 0.000 1.167 34 I CA 1.109 62.640 61.300 0.385 0.000 1.469 34 I CB -0.254 37.842 38.000 0.160 0.000 1.098 34 I HN 0.145 nan 8.210 nan 0.000 0.436 35 Y N 1.045 121.423 120.300 0.130 0.000 2.242 35 Y HA -0.192 4.357 4.550 -0.000 0.000 0.291 35 Y C 2.238 178.171 175.900 0.055 0.000 1.137 35 Y CA 1.763 59.913 58.100 0.083 0.000 1.181 35 Y CB -0.153 38.342 38.460 0.058 0.000 0.989 35 Y HN 0.282 nan 8.280 nan 0.000 0.527 36 Q N -0.802 119.116 119.800 0.198 0.000 2.451 36 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 36 Q C 1.818 177.799 176.000 -0.032 0.000 0.947 36 Q CA 0.465 56.307 55.803 0.065 0.000 0.937 36 Q CB 0.252 29.065 28.738 0.124 0.000 1.025 36 Q HN 0.262 nan 8.270 nan 0.000 0.511 37 R N -0.339 120.173 120.500 0.020 0.000 2.195 37 R HA 0.180 4.520 4.340 -0.000 0.000 0.197 37 R C 1.185 177.485 176.300 0.000 0.000 0.990 37 R CA 1.067 57.168 56.100 0.002 0.000 1.048 37 R CB 0.383 30.756 30.300 0.123 0.000 0.997 37 R HN 0.119 nan 8.270 nan 0.000 0.502 38 A N -1.885 120.936 122.820 0.002 0.000 2.427 38 A HA 0.437 4.757 4.320 -0.000 0.000 0.225 38 A C 1.174 178.694 177.584 -0.107 0.000 1.257 38 A CA 0.380 52.413 52.037 -0.007 0.000 0.985 38 A CB 0.445 19.487 19.000 0.069 0.000 1.136 38 A HN 0.341 nan 8.150 nan 0.000 0.538 39 G N -0.143 108.508 108.800 -0.248 0.000 2.179 39 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 39 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 39 G C 0.145 175.015 174.900 -0.050 0.000 0.977 39 G CA 0.305 45.115 45.100 -0.484 0.000 0.641 39 G HN 0.507 nan 8.290 nan 0.000 0.533 40 I N 1.495 122.165 120.570 0.168 0.000 2.452 40 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 40 I C 0.755 177.051 176.117 0.299 0.000 1.079 40 I CA -0.392 61.086 61.300 0.297 0.000 1.387 40 I CB 1.257 39.345 38.000 0.147 0.000 1.404 40 I HN -0.106 nan 8.210 nan 0.000 0.522 41 V N 8.321 128.443 119.914 0.345 0.000 2.389 41 V HA 0.240 4.360 4.120 -0.000 0.000 0.264 41 V C 0.351 176.553 176.094 0.180 0.000 1.049 41 V CA -0.316 62.162 62.300 0.295 0.000 0.932 41 V CB 0.615 32.608 31.823 0.283 0.000 1.011 41 V HN 0.476 nan 8.190 nan 0.000 0.475 42 L N 4.435 125.721 121.223 0.105 0.000 2.343 42 L HA 0.824 5.164 4.340 -0.000 0.000 0.275 42 L C 0.454 177.337 176.870 0.021 0.000 1.056 42 L CA -0.187 54.680 54.840 0.045 0.000 0.804 42 L CB 1.591 43.649 42.059 -0.002 0.000 1.203 42 L HN 0.709 nan 8.230 nan 0.000 0.440 43 A N 0.722 123.524 122.820 -0.030 0.000 2.350 43 A HA 0.286 4.606 4.320 -0.000 0.000 0.318 43 A C 0.452 178.062 177.584 0.043 0.000 1.132 43 A CA -0.539 51.462 52.037 -0.059 0.000 0.811 43 A CB 1.154 19.995 19.000 -0.264 0.000 1.313 43 A HN 0.793 nan 8.150 nan 0.000 0.454 44 D N 0.001 120.493 120.400 0.154 0.000 2.228 44 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 44 D C 1.176 177.459 176.300 -0.029 0.000 0.988 44 D CA 2.037 56.106 54.000 0.115 0.000 0.864 44 D CB -0.011 40.858 40.800 0.115 0.000 0.928 44 D HN 0.808 nan 8.370 nan 0.000 0.469 45 H N -1.373 117.736 119.070 0.065 0.000 2.547 45 H HA 0.245 4.801 4.556 -0.000 0.000 0.274 45 H C 0.981 176.336 175.328 0.046 0.000 1.024 45 H CA 0.278 56.344 56.048 0.030 0.000 1.155 45 H CB 0.097 29.882 29.762 0.039 0.000 1.344 45 H HN -0.056 nan 8.280 nan 0.000 0.598 46 K N 0.177 120.505 120.400 -0.120 0.000 2.438 46 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 46 K C 1.481 178.105 176.600 0.040 0.000 1.081 46 K CA -0.230 56.048 56.287 -0.015 0.000 1.053 46 K CB 0.568 33.043 32.500 -0.041 0.000 0.908 46 K HN 0.128 nan 8.250 nan 0.000 0.556 47 R N 1.534 121.975 120.500 -0.098 0.000 2.249 47 R HA -0.147 4.192 4.340 -0.000 0.000 0.230 47 R C 0.244 176.483 176.300 -0.102 0.000 1.121 47 R CA 1.760 57.681 56.100 -0.299 0.000 0.997 47 R CB 0.114 29.904 30.300 -0.850 0.000 0.867 47 R HN 0.175 nan 8.270 nan 0.000 0.465 48 D N -0.399 119.980 120.400 -0.035 0.000 2.216 48 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 48 D C 1.815 178.174 176.300 0.098 0.000 0.960 48 D CA 0.956 54.971 54.000 0.024 0.000 0.861 48 D CB -0.030 40.773 40.800 0.004 0.000 0.985 48 D HN 0.183 nan 8.370 nan 0.000 0.493 49 M N 0.869 120.516 119.600 0.079 0.000 2.132 49 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 49 M C 1.560 177.912 176.300 0.086 0.000 1.065 49 M CA 1.262 56.609 55.300 0.077 0.000 1.122 49 M CB 0.005 32.642 32.600 0.062 0.000 1.365 49 M HN -0.064 nan 8.290 nan 0.000 0.411 50 V N 0.527 120.507 119.914 0.110 0.000 2.255 50 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 50 V C 2.318 178.479 176.094 0.112 0.000 1.051 50 V CA 2.392 64.763 62.300 0.120 0.000 1.018 50 V CB -1.326 30.632 31.823 0.224 0.000 0.641 50 V HN 0.626 nan 8.190 nan 0.000 0.445 51 Y N 1.661 121.974 120.300 0.021 0.000 2.081 51 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 51 Y C 2.389 178.350 175.900 0.102 0.000 1.163 51 Y CA 2.441 60.564 58.100 0.039 0.000 1.135 51 Y CB -0.608 37.849 38.460 -0.005 0.000 0.970 51 Y HN 0.377 nan 8.280 nan 0.000 0.498 52 N N -0.630 118.178 118.700 0.180 0.000 2.120 52 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 52 N C 1.813 177.316 175.510 -0.011 0.000 1.024 52 N CA 1.083 54.185 53.050 0.087 0.000 0.852 52 N CB -0.115 38.448 38.487 0.126 0.000 1.003 52 N HN 0.265 nan 8.380 nan 0.000 0.424 53 R N 0.248 120.746 120.500 -0.002 0.000 2.090 53 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 53 R C 1.696 177.962 176.300 -0.057 0.000 1.110 53 R CA 0.703 56.787 56.100 -0.027 0.000 0.973 53 R CB -0.492 29.793 30.300 -0.025 0.000 0.869 53 R HN 0.218 nan 8.270 nan 0.000 0.440 54 L N 0.615 121.811 121.223 -0.045 0.000 2.209 54 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 54 L C 2.357 179.113 176.870 -0.189 0.000 1.094 54 L CA 0.952 55.764 54.840 -0.045 0.000 0.790 54 L CB -0.525 41.621 42.059 0.145 0.000 0.932 54 L HN -0.038 nan 8.230 nan 0.000 0.447 55 V N -3.133 116.630 119.914 -0.250 0.000 2.720 55 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 55 V C 2.469 178.375 176.094 -0.314 0.000 1.082 55 V CA 1.268 63.322 62.300 -0.410 0.000 1.101 55 V CB -0.902 30.643 31.823 -0.463 0.000 0.693 55 V HN 0.367 nan 8.190 nan 0.000 0.479 56 R N -0.244 120.127 120.500 -0.215 0.000 2.148 56 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 56 R C 2.586 178.786 176.300 -0.166 0.000 1.088 56 R CA 1.001 57.010 56.100 -0.153 0.000 0.985 56 R CB -0.208 30.035 30.300 -0.095 0.000 0.880 56 R HN 0.451 nan 8.270 nan 0.000 0.451 57 R N 0.246 120.611 120.500 -0.224 0.000 2.093 57 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 57 R C 2.153 178.263 176.300 -0.316 0.000 1.101 57 R CA 0.742 56.709 56.100 -0.221 0.000 0.979 57 R CB -0.449 29.720 30.300 -0.217 0.000 0.877 57 R HN 0.118 nan 8.270 nan 0.000 0.441 58 L N 0.921 121.841 121.223 -0.505 0.000 2.017 58 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 58 L C 2.577 179.292 176.870 -0.258 0.000 1.073 58 L CA 1.739 56.297 54.840 -0.471 0.000 0.745 58 L CB -0.468 41.198 42.059 -0.654 0.000 0.894 58 L HN 0.061 nan 8.230 nan 0.000 0.432 59 R N -0.948 119.416 120.500 -0.227 0.000 2.070 59 R HA -0.148 4.191 4.340 -0.000 0.000 0.233 59 R C 2.260 178.501 176.300 -0.098 0.000 1.137 59 R CA 1.373 57.388 56.100 -0.141 0.000 0.945 59 R CB -0.818 29.411 30.300 -0.120 0.000 0.845 59 R HN 0.393 nan 8.270 nan 0.000 0.430 60 A N 1.381 124.146 122.820 -0.092 0.000 1.927 60 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 60 A C 2.116 179.677 177.584 -0.039 0.000 1.185 60 A CA 1.468 53.473 52.037 -0.054 0.000 0.639 60 A CB -0.535 18.440 19.000 -0.043 0.000 0.820 60 A HN 0.225 nan 8.150 nan 0.000 0.451 61 L N -1.902 119.295 121.223 -0.043 0.000 2.509 61 L HA 0.221 4.561 4.340 -0.000 0.000 0.222 61 L C 1.623 178.475 176.870 -0.031 0.000 1.123 61 L CA 0.479 55.307 54.840 -0.020 0.000 0.856 61 L CB -0.266 41.804 42.059 0.018 0.000 0.985 61 L HN 0.604 nan 8.230 nan 0.000 0.456 62 G N 1.004 109.772 108.800 -0.053 0.000 2.137 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 62 G C 0.012 174.879 174.900 -0.056 0.000 1.002 62 G CA -0.147 44.922 45.100 -0.051 0.000 0.702 62 G HN 0.206 nan 8.290 nan 0.000 0.515 63 L N 0.057 121.233 121.223 -0.078 0.000 2.360 63 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 63 L C 0.795 177.587 176.870 -0.129 0.000 1.057 63 L CA -0.391 54.401 54.840 -0.081 0.000 0.803 63 L CB 1.280 43.304 42.059 -0.058 0.000 1.207 63 L HN 0.248 nan 8.230 nan 0.000 0.445 64 D N -1.985 118.351 120.400 -0.106 0.000 2.503 64 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 64 D C -0.489 175.744 176.300 -0.111 0.000 1.183 64 D CA -0.193 53.741 54.000 -0.110 0.000 0.827 64 D CB 0.375 41.143 40.800 -0.053 0.000 1.034 64 D HN 0.299 nan 8.370 nan 0.000 0.510 65 D N -0.990 119.333 120.400 -0.128 0.000 2.896 65 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 65 D C -0.239 175.991 176.300 -0.117 0.000 1.188 65 D CA -0.729 53.230 54.000 -0.069 0.000 0.879 65 D CB 1.012 41.818 40.800 0.009 0.000 1.553 65 D HN -0.219 nan 8.370 nan 0.000 0.515 66 F N 1.675 121.587 119.950 -0.062 0.000 2.234 66 F HA 0.143 4.669 4.527 -0.000 0.000 0.299 66 F C 2.387 177.985 175.800 -0.336 0.000 1.087 66 F CA 1.368 59.281 58.000 -0.146 0.000 1.340 66 F CB -0.037 38.877 39.000 -0.143 0.000 1.031 66 F HN 0.569 nan 8.300 nan 0.000 0.500 67 G N -0.903 107.726 108.800 -0.284 0.000 2.403 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 67 G C 1.776 176.643 174.900 -0.055 0.000 1.154 67 G CA 0.423 45.382 45.100 -0.236 0.000 0.784 67 G HN 0.148 nan 8.290 nan 0.000 0.538 68 R N -0.816 119.673 120.500 -0.018 0.000 2.066 68 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 68 R C 2.183 178.462 176.300 -0.034 0.000 1.131 68 R CA 1.182 57.273 56.100 -0.016 0.000 0.955 68 R CB -0.760 29.536 30.300 -0.008 0.000 0.851 68 R HN 0.427 nan 8.270 nan 0.000 0.432 69 Y N 0.138 120.350 120.300 -0.146 0.000 2.097 69 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 69 Y C 1.679 177.461 175.900 -0.197 0.000 1.152 69 Y CA 1.629 59.628 58.100 -0.169 0.000 1.136 69 Y CB -0.454 37.901 38.460 -0.175 0.000 0.975 69 Y HN 0.033 nan 8.280 nan 0.000 0.498 70 L N -0.299 120.822 121.223 -0.169 0.000 2.042 70 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 70 L C 2.553 179.260 176.870 -0.272 0.000 1.076 70 L CA 2.142 56.820 54.840 -0.271 0.000 0.749 70 L CB -1.113 40.885 42.059 -0.101 0.000 0.893 70 L HN 0.193 nan 8.230 nan 0.000 0.432 71 S N -1.225 114.374 115.700 -0.167 0.000 2.383 71 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 71 S C 1.915 176.430 174.600 -0.142 0.000 1.026 71 S CA 1.387 59.521 58.200 -0.111 0.000 0.981 71 S CB -0.298 62.871 63.200 -0.052 0.000 0.818 71 S HN 0.493 nan 8.310 nan 0.000 0.472 72 M N 0.619 120.097 119.600 -0.204 0.000 2.175 72 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 72 M C 1.716 177.858 176.300 -0.264 0.000 1.063 72 M CA 1.295 56.474 55.300 -0.200 0.000 1.119 72 M CB -0.151 32.321 32.600 -0.213 0.000 1.377 72 M HN 0.225 nan 8.290 nan 0.000 0.415 73 L N 1.136 122.074 121.223 -0.475 0.000 1.988 73 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 73 L C 2.223 179.028 176.870 -0.108 0.000 1.071 73 L CA 1.986 56.429 54.840 -0.661 0.000 0.744 73 L CB -1.045 40.237 42.059 -1.294 0.000 0.893 73 L HN 0.351 nan 8.230 nan 0.000 0.433 74 E N -0.903 119.256 120.200 -0.067 0.000 2.118 74 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 74 E C 2.042 178.698 176.600 0.094 0.000 0.992 74 E CA 1.188 57.657 56.400 0.114 0.000 0.804 74 E CB -0.228 29.496 29.700 0.040 0.000 0.741 74 E HN 0.524 nan 8.360 nan 0.000 0.458 75 A N 1.077 123.913 122.820 0.028 0.000 2.119 75 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 75 A C 0.391 178.002 177.584 0.046 0.000 1.152 75 A CA 0.596 52.647 52.037 0.025 0.000 0.708 75 A CB -0.171 18.826 19.000 -0.005 0.000 0.805 75 A HN 0.214 nan 8.150 nan 0.000 0.460 76 N N 0.082 118.833 118.700 0.085 0.000 2.762 76 N HA 0.205 4.944 4.740 -0.000 0.000 0.252 76 N C -0.013 175.648 175.510 0.251 0.000 1.269 76 N CA -0.472 52.642 53.050 0.107 0.000 0.799 76 N CB 1.103 39.623 38.487 0.056 0.000 1.173 76 N HN 0.037 nan 8.380 nan 0.000 0.516 77 Q N 0.396 120.296 119.800 0.167 0.000 2.364 77 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 77 Q C 0.264 176.239 176.000 -0.042 0.000 0.977 77 Q CA 1.261 57.079 55.803 0.026 0.000 0.885 77 Q CB -0.182 28.480 28.738 -0.127 0.000 0.941 77 Q HN 0.595 nan 8.270 nan 0.000 0.464 78 N N -0.245 118.501 118.700 0.076 0.000 2.214 78 N HA 0.017 4.757 4.740 -0.000 0.000 0.214 78 N C -0.276 175.324 175.510 0.151 0.000 1.132 78 N CA -0.179 52.913 53.050 0.070 0.000 0.856 78 N CB 0.650 39.156 38.487 0.030 0.000 1.020 78 N HN -0.060 nan 8.380 nan 0.000 0.509 79 S N 0.305 116.163 115.700 0.264 0.000 2.558 79 S HA 0.158 4.627 4.470 -0.000 0.000 0.288 79 S C 1.472 176.187 174.600 0.191 0.000 1.318 79 S CA -0.265 58.045 58.200 0.182 0.000 1.056 79 S CB 0.831 64.088 63.200 0.094 0.000 0.853 79 S HN 0.376 nan 8.310 nan 0.000 0.505 80 A N 3.639 126.521 122.820 0.104 0.000 2.070 80 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 80 A C 1.893 179.541 177.584 0.106 0.000 1.159 80 A CA 1.697 53.795 52.037 0.101 0.000 0.656 80 A CB -0.731 18.307 19.000 0.064 0.000 0.800 80 A HN 0.909 nan 8.150 nan 0.000 0.453 81 E N -0.767 119.461 120.200 0.047 0.000 2.265 81 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 81 E C 1.426 178.047 176.600 0.035 0.000 0.996 81 E CA 0.940 57.342 56.400 0.003 0.000 0.832 81 E CB -0.451 29.174 29.700 -0.126 0.000 0.756 81 E HN 0.751 nan 8.360 nan 0.000 0.491 82 W N 0.281 121.607 121.300 0.042 0.000 2.338 82 W HA -0.180 4.480 4.660 -0.000 0.000 0.304 82 W C 2.457 179.077 176.519 0.168 0.000 1.212 82 W CA 1.213 58.608 57.345 0.085 0.000 1.264 82 W CB -0.256 29.219 29.460 0.025 0.000 1.142 82 W HN 0.184 nan 8.180 nan 0.000 0.512 83 Q N 0.484 120.484 119.800 0.333 0.000 2.119 83 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 83 Q C 2.136 178.250 176.000 0.190 0.000 0.972 83 Q CA 2.152 58.093 55.803 0.229 0.000 0.847 83 Q CB -0.747 28.082 28.738 0.153 0.000 0.903 83 Q HN 0.172 nan 8.270 nan 0.000 0.433 84 A N -0.674 122.252 122.820 0.178 0.000 1.969 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 84 A C 1.918 179.612 177.584 0.183 0.000 1.169 84 A CA 1.092 53.215 52.037 0.143 0.000 0.635 84 A CB -0.815 18.257 19.000 0.121 0.000 0.810 84 A HN 0.531 nan 8.150 nan 0.000 0.445 85 F N 0.607 120.613 119.950 0.093 0.000 2.113 85 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 85 F C 1.865 177.734 175.800 0.115 0.000 1.103 85 F CA 1.559 59.621 58.000 0.104 0.000 1.248 85 F CB -0.213 38.792 39.000 0.009 0.000 0.999 85 F HN 0.167 nan 8.300 nan 0.000 0.475 86 I N 0.601 121.256 120.570 0.141 0.000 2.142 86 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 86 I C 1.979 178.073 176.117 -0.039 0.000 1.078 86 I CA 1.422 62.742 61.300 0.033 0.000 1.343 86 I CB -0.689 37.414 38.000 0.172 0.000 1.046 86 I HN 0.148 nan 8.210 nan 0.000 0.405 87 N N 1.203 119.912 118.700 0.014 0.000 2.192 87 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 87 N C 1.776 177.257 175.510 -0.047 0.000 1.013 87 N CA 1.607 54.653 53.050 -0.007 0.000 0.863 87 N CB -0.463 38.035 38.487 0.019 0.000 0.990 87 N HN 0.401 nan 8.380 nan 0.000 0.430 88 A N 0.068 122.846 122.820 -0.069 0.000 1.930 88 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 88 A C 1.720 179.226 177.584 -0.130 0.000 1.175 88 A CA 0.864 52.847 52.037 -0.090 0.000 0.627 88 A CB -0.138 18.809 19.000 -0.089 0.000 0.815 88 A HN 0.120 nan 8.150 nan 0.000 0.443 89 L N 0.496 121.598 121.223 -0.201 0.000 2.567 89 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 89 L C 1.270 178.040 176.870 -0.166 0.000 1.119 89 L CA 1.150 55.872 54.840 -0.196 0.000 0.871 89 L CB -1.334 40.548 42.059 -0.296 0.000 1.036 89 L HN 0.509 nan 8.230 nan 0.000 0.459 90 T N -1.947 112.515 114.554 -0.152 0.000 2.904 90 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 90 T C 0.356 174.944 174.700 -0.186 0.000 1.018 90 T CA -0.356 61.629 62.100 -0.192 0.000 1.075 90 T CB 1.250 70.041 68.868 -0.128 0.000 0.986 90 T HN 0.057 nan 8.240 nan 0.000 0.523 91 T N 3.178 117.564 114.554 -0.280 0.000 2.772 91 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 91 T C 0.664 175.311 174.700 -0.088 0.000 0.994 91 T CA -0.927 61.080 62.100 -0.155 0.000 0.951 91 T CB 0.457 69.247 68.868 -0.130 0.000 0.933 91 T HN 0.657 nan 8.240 nan 0.000 0.447 92 N N 2.341 121.024 118.700 -0.029 0.000 2.238 92 N HA 0.077 4.817 4.740 -0.000 0.000 0.222 92 N C -0.390 175.135 175.510 0.025 0.000 1.133 92 N CA -0.364 52.685 53.050 -0.002 0.000 0.854 92 N CB 0.334 38.816 38.487 -0.009 0.000 1.041 92 N HN 0.320 nan 8.380 nan 0.000 0.510 93 L N 1.359 122.608 121.223 0.044 0.000 2.628 93 L HA 0.026 4.366 4.340 -0.000 0.000 0.274 93 L C 0.993 177.888 176.870 0.042 0.000 1.209 93 L CA 1.097 55.966 54.840 0.048 0.000 0.930 93 L CB -0.504 41.594 42.059 0.065 0.000 1.183 93 L HN 0.026 nan 8.230 nan 0.000 0.492 94 T N 1.825 116.392 114.554 0.021 0.000 2.731 94 T HA 0.930 5.280 4.350 -0.000 0.000 0.300 94 T C -1.714 172.972 174.700 -0.023 0.000 1.283 94 T CA 0.044 62.139 62.100 -0.007 0.000 1.005 94 T CB 1.618 70.465 68.868 -0.036 0.000 1.420 94 T HN 0.844 nan 8.240 nan 0.000 0.503 95 A N 0.886 123.668 122.820 -0.065 0.000 2.599 95 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 95 A C -1.654 175.858 177.584 -0.121 0.000 1.055 95 A CA -0.746 51.262 52.037 -0.048 0.000 0.683 95 A CB 0.497 19.511 19.000 0.022 0.000 1.278 95 A HN 0.665 nan 8.150 nan 0.000 0.412 96 F N 0.894 120.759 119.950 -0.142 0.000 2.563 96 F HA 0.400 4.927 4.527 -0.000 0.000 0.363 96 F C 0.713 176.405 175.800 -0.180 0.000 1.123 96 F CA 1.272 59.112 58.000 -0.266 0.000 1.307 96 F CB -0.131 38.750 39.000 -0.199 0.000 1.115 96 F HN 0.532 nan 8.300 nan 0.000 0.592 97 F N 0.914 120.810 119.950 -0.091 0.000 3.079 97 F HA -0.280 4.247 4.527 -0.000 0.000 0.274 97 F C 1.035 176.874 175.800 0.065 0.000 0.940 97 F CA 0.458 58.332 58.000 -0.210 0.000 0.932 97 F CB -1.350 37.516 39.000 -0.224 0.000 0.891 97 F HN 0.406 nan 8.300 nan 0.000 0.722 98 R N 1.434 122.032 120.500 0.163 0.000 2.590 98 R HA 0.205 4.545 4.340 -0.000 0.000 0.274 98 R C 0.713 177.117 176.300 0.173 0.000 1.061 98 R CA 0.046 56.224 56.100 0.131 0.000 1.081 98 R CB 0.307 30.646 30.300 0.065 0.000 0.984 98 R HN 0.444 nan 8.270 nan 0.000 0.448 99 E N 1.892 122.107 120.200 0.025 0.000 2.222 99 E HA -0.295 4.055 4.350 -0.000 0.000 0.189 99 E C 0.680 177.095 176.600 -0.309 0.000 1.415 99 E CA 0.291 56.561 56.400 -0.218 0.000 0.689 99 E CB -1.009 28.454 29.700 -0.396 0.000 1.107 99 E HN 0.800 nan 8.360 nan 0.000 0.350 100 A N 1.065 123.927 122.820 0.070 0.000 1.958 100 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 100 A C 1.680 179.373 177.584 0.183 0.000 1.178 100 A CA 2.179 54.398 52.037 0.303 0.000 0.642 100 A CB -0.870 18.266 19.000 0.227 0.000 0.816 100 A HN 0.811 nan 8.150 nan 0.000 0.453 101 H N -2.425 116.686 119.070 0.067 0.000 2.518 101 H HA -0.135 4.421 4.556 -0.000 0.000 0.292 101 H C 1.628 177.008 175.328 0.087 0.000 1.068 101 H CA 1.672 57.747 56.048 0.046 0.000 1.275 101 H CB -0.875 28.876 29.762 -0.018 0.000 1.375 101 H HN 0.773 nan 8.280 nan 0.000 0.563 102 H N -0.654 118.166 119.070 -0.416 0.000 2.428 102 H HA -0.037 4.519 4.556 -0.000 0.000 0.296 102 H C 1.050 176.154 175.328 -0.372 0.000 1.062 102 H CA 0.857 56.664 56.048 -0.402 0.000 1.350 102 H CB 0.030 29.330 29.762 -0.771 0.000 1.403 102 H HN 0.369 nan 8.280 nan 0.000 0.533 103 F N 0.174 120.248 119.950 0.208 0.000 2.186 103 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 103 F C -0.640 175.239 175.800 0.132 0.000 1.090 103 F CA 0.238 58.343 58.000 0.175 0.000 1.307 103 F CB -1.419 37.719 39.000 0.231 0.000 1.019 103 F HN 0.104 nan 8.300 nan 0.000 0.489 104 P HA -0.116 nan 4.420 nan 0.000 0.217 104 P C 1.812 179.196 177.300 0.140 0.000 1.151 104 P CA 1.406 64.599 63.100 0.154 0.000 0.828 104 P CB -0.001 31.778 31.700 0.131 0.000 0.788 105 I N -1.288 119.380 120.570 0.162 0.000 2.179 105 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 105 I C 2.235 178.479 176.117 0.212 0.000 1.088 105 I CA 1.128 62.529 61.300 0.169 0.000 1.357 105 I CB -0.651 37.463 38.000 0.189 0.000 1.051 105 I HN -0.057 nan 8.210 nan 0.000 0.409 106 L N 1.197 122.564 121.223 0.239 0.000 2.042 106 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 106 L C 2.549 179.506 176.870 0.145 0.000 1.076 106 L CA 2.099 57.096 54.840 0.261 0.000 0.749 106 L CB -0.559 41.612 42.059 0.186 0.000 0.893 106 L HN 0.177 nan 8.230 nan 0.000 0.432 107 A N -0.451 122.422 122.820 0.089 0.000 1.873 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 107 A C 2.323 179.903 177.584 -0.007 0.000 1.186 107 A CA 1.650 53.685 52.037 -0.003 0.000 0.616 107 A CB -0.820 18.190 19.000 0.016 0.000 0.823 107 A HN 0.670 nan 8.150 nan 0.000 0.442 108 E N -0.486 119.747 120.200 0.055 0.000 2.106 108 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 108 E C 1.788 178.430 176.600 0.071 0.000 0.984 108 E CA 1.697 58.127 56.400 0.050 0.000 0.806 108 E CB -0.513 29.227 29.700 0.066 0.000 0.750 108 E HN 0.800 nan 8.360 nan 0.000 0.458 109 H N 0.520 119.604 119.070 0.024 0.000 2.321 109 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 109 H C 1.981 177.314 175.328 0.008 0.000 1.087 109 H CA 2.486 58.574 56.048 0.066 0.000 1.319 109 H CB -0.209 29.651 29.762 0.163 0.000 1.379 109 H HN 0.256 nan 8.280 nan 0.000 0.501 110 A N 0.752 123.475 122.820 -0.162 0.000 1.969 110 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 110 A C 2.363 179.751 177.584 -0.325 0.000 1.169 110 A CA 1.343 53.006 52.037 -0.623 0.000 0.635 110 A CB -0.389 17.899 19.000 -1.187 0.000 0.810 110 A HN 0.473 nan 8.150 nan 0.000 0.445 111 R N -1.207 119.170 120.500 -0.205 0.000 2.189 111 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 111 R C 1.431 177.646 176.300 -0.143 0.000 1.092 111 R CA 1.027 57.041 56.100 -0.143 0.000 0.989 111 R CB -0.072 30.178 30.300 -0.084 0.000 0.876 111 R HN 0.295 nan 8.270 nan 0.000 0.457 112 R N -0.172 120.244 120.500 -0.139 0.000 2.359 112 R HA 0.156 4.496 4.340 -0.000 0.000 0.231 112 R C -0.076 176.112 176.300 -0.187 0.000 0.913 112 R CA 0.164 56.192 56.100 -0.120 0.000 1.075 112 R CB 0.446 30.715 30.300 -0.051 0.000 1.087 112 R HN -0.027 nan 8.270 nan 0.000 0.515 113 R N -1.105 119.236 120.500 -0.265 0.000 2.832 113 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 113 R C -0.841 175.181 176.300 -0.464 0.000 0.996 113 R CA -0.837 55.125 56.100 -0.231 0.000 0.977 113 R CB 1.564 31.844 30.300 -0.033 0.000 1.168 113 R HN 0.126 nan 8.270 nan 0.000 0.482 114 H N -0.959 118.160 119.070 0.081 0.000 2.771 114 H HA 0.668 5.223 4.556 -0.000 0.000 0.367 114 H C 0.171 175.561 175.328 0.104 0.000 1.172 114 H CA 0.146 56.244 56.048 0.084 0.000 1.186 114 H CB 2.111 31.907 29.762 0.056 0.000 1.790 114 H HN 0.840 nan 8.280 nan 0.000 0.556 115 G N 0.387 109.309 108.800 0.203 0.000 2.712 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.683 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.683 115 G C -0.499 174.504 174.900 0.172 0.000 1.320 115 G CA -0.660 44.534 45.100 0.156 0.000 0.847 115 G HN 0.779 nan 8.290 nan 0.000 0.553 116 E N -0.451 119.836 120.200 0.146 0.000 2.366 116 E HA 0.259 4.609 4.350 -0.000 0.000 0.266 116 E C -0.607 176.132 176.600 0.231 0.000 1.015 116 E CA -0.384 56.126 56.400 0.182 0.000 0.906 116 E CB 0.290 30.061 29.700 0.118 0.000 0.979 116 E HN 0.522 nan 8.360 nan 0.000 0.443 117 Y N 5.683 126.111 120.300 0.212 0.000 2.504 117 Y HA 0.161 4.711 4.550 -0.000 0.000 0.351 117 Y C -0.209 175.871 175.900 0.299 0.000 0.988 117 Y CA -0.301 57.941 58.100 0.237 0.000 1.239 117 Y CB 0.326 38.926 38.460 0.234 0.000 1.128 117 Y HN 0.372 nan 8.280 nan 0.000 0.525 118 R N 5.231 125.744 120.500 0.020 0.000 2.294 118 R HA 0.562 4.902 4.340 -0.000 0.000 0.319 118 R C -1.467 174.979 176.300 0.243 0.000 0.984 118 R CA -0.602 55.621 56.100 0.205 0.000 0.861 118 R CB 1.379 31.809 30.300 0.217 0.000 1.104 118 R HN 0.499 nan 8.270 nan 0.000 0.451 119 V N 3.541 123.637 119.914 0.304 0.000 2.715 119 V HA 0.424 4.544 4.120 -0.000 0.000 0.310 119 V C -0.889 175.274 176.094 0.115 0.000 1.054 119 V CA -0.934 61.496 62.300 0.217 0.000 0.928 119 V CB 2.258 34.203 31.823 0.204 0.000 1.007 119 V HN 0.719 nan 8.190 nan 0.000 0.437 120 W N 3.114 124.190 121.300 -0.375 0.000 2.475 120 W HA 0.603 5.263 4.660 -0.000 0.000 0.320 120 W C -0.127 176.226 176.519 -0.276 0.000 1.022 120 W CA -1.199 55.826 57.345 -0.533 0.000 1.240 120 W CB 1.655 30.338 29.460 -1.294 0.000 1.328 120 W HN 0.513 nan 8.180 nan 0.000 0.439 121 S N 4.763 120.398 115.700 -0.107 0.000 2.409 121 S HA 0.508 4.978 4.470 -0.000 0.000 0.308 121 S C 0.927 175.282 174.600 -0.408 0.000 1.080 121 S CA 0.235 58.279 58.200 -0.260 0.000 1.081 121 S CB 0.623 63.677 63.200 -0.243 0.000 1.009 121 S HN 0.661 nan 8.310 nan 0.000 0.502 122 A N 4.033 126.421 122.820 -0.720 0.000 2.206 122 A HA 0.524 4.844 4.320 -0.000 0.000 0.211 122 A C 1.118 178.557 177.584 -0.241 0.000 1.158 122 A CA 0.650 52.236 52.037 -0.751 0.000 0.761 122 A CB -0.063 18.322 19.000 -1.025 0.000 0.801 122 A HN 1.242 nan 8.150 nan 0.000 0.473 123 A N -1.130 121.602 122.820 -0.146 0.000 3.307 123 A HA 0.630 4.950 4.320 -0.000 0.000 0.289 123 A C 0.822 178.381 177.584 -0.041 0.000 1.138 123 A CA 0.399 52.411 52.037 -0.041 0.000 0.860 123 A CB -0.295 18.709 19.000 0.006 0.000 1.318 123 A HN 0.830 nan 8.150 nan 0.000 0.551 124 A N 0.042 122.835 122.820 -0.044 0.000 2.067 124 A HA 0.325 4.644 4.320 -0.000 0.000 0.219 124 A C 1.664 179.233 177.584 -0.024 0.000 1.158 124 A CA 1.678 53.690 52.037 -0.042 0.000 0.661 124 A CB -0.461 18.543 19.000 0.006 0.000 0.801 124 A HN 2.146 nan 8.150 nan 0.000 0.452 125 S N -1.943 113.753 115.700 -0.008 0.000 3.736 125 S HA -0.297 4.173 4.470 -0.000 0.000 0.627 125 S C 1.216 175.811 174.600 -0.008 0.000 2.426 125 S CA 2.955 61.151 58.200 -0.007 0.000 4.022 125 S CB -1.725 61.471 63.200 -0.007 0.000 0.237 125 S HN 1.489 nan 8.310 nan 0.000 0.967 126 T N 0.259 114.819 114.554 0.009 0.000 3.284 126 T HA 0.481 4.831 4.350 -0.000 0.000 0.252 126 T C 1.801 176.580 174.700 0.132 0.000 1.144 126 T CA 0.967 63.094 62.100 0.046 0.000 1.021 126 T CB -0.559 68.365 68.868 0.094 0.000 0.984 126 T HN 2.178 nan 8.240 nan 0.000 0.545 127 G N 1.248 110.084 108.800 0.059 0.000 2.213 127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 127 G C 0.668 175.507 174.900 -0.103 0.000 0.991 127 G CA 0.223 45.378 45.100 0.092 0.000 0.629 127 G HN 0.504 nan 8.290 nan 0.000 0.517 128 E N 0.519 120.501 120.200 -0.364 0.000 2.085 128 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 128 E C 2.032 178.158 176.600 -0.789 0.000 0.994 128 E CA 1.642 57.416 56.400 -1.043 0.000 0.801 128 E CB -0.163 28.960 29.700 -0.960 0.000 0.743 128 E HN 0.728 nan 8.360 nan 0.000 0.453 129 E N -0.179 119.755 120.200 -0.443 0.000 2.015 129 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 129 E C -0.702 175.647 176.600 -0.418 0.000 0.991 129 E CA 1.329 57.511 56.400 -0.364 0.000 0.802 129 E CB -0.569 28.997 29.700 -0.225 0.000 0.759 129 E HN 0.148 nan 8.360 nan 0.000 0.447 130 P HA -0.181 nan 4.420 nan 0.000 0.219 130 P C 0.687 177.747 177.300 -0.399 0.000 1.146 130 P CA 1.382 64.220 63.100 -0.437 0.000 0.808 130 P CB -0.158 31.248 31.700 -0.489 0.000 0.779 131 Y N -0.018 120.162 120.300 -0.201 0.000 2.420 131 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 131 Y C 2.797 178.559 175.900 -0.231 0.000 1.119 131 Y CA 0.715 58.745 58.100 -0.118 0.000 1.229 131 Y CB -1.036 37.459 38.460 0.059 0.000 1.026 131 Y HN -0.057 nan 8.280 nan 0.000 0.554 132 S N 0.053 115.531 115.700 -0.369 0.000 2.383 132 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 132 S C 2.056 176.303 174.600 -0.587 0.000 1.026 132 S CA 1.141 58.798 58.200 -0.905 0.000 0.981 132 S CB -0.394 61.921 63.200 -1.474 0.000 0.818 132 S HN 0.359 nan 8.310 nan 0.000 0.472 133 I N 1.582 121.922 120.570 -0.383 0.000 2.252 133 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 133 I C 2.642 178.592 176.117 -0.279 0.000 1.102 133 I CA 1.049 62.190 61.300 -0.264 0.000 1.385 133 I CB -0.422 37.324 38.000 -0.424 0.000 1.064 133 I HN 0.253 nan 8.210 nan 0.000 0.414 134 A N 0.927 123.600 122.820 -0.245 0.000 1.930 134 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 134 A C 2.300 179.595 177.584 -0.482 0.000 1.175 134 A CA 1.374 53.231 52.037 -0.299 0.000 0.627 134 A CB -0.718 18.342 19.000 0.099 0.000 0.815 134 A HN 0.357 nan 8.150 nan 0.000 0.443 135 I N -0.568 119.801 120.570 -0.334 0.000 2.202 135 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 135 I C 2.616 178.595 176.117 -0.230 0.000 1.091 135 I CA 1.719 62.791 61.300 -0.381 0.000 1.368 135 I CB -0.573 37.409 38.000 -0.031 0.000 1.058 135 I HN 0.252 nan 8.210 nan 0.000 0.410 136 T N 1.385 115.874 114.554 -0.107 0.000 2.684 136 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 136 T C 1.912 176.474 174.700 -0.229 0.000 1.036 136 T CA 1.425 63.497 62.100 -0.046 0.000 1.148 136 T CB -0.347 68.596 68.868 0.125 0.000 0.863 136 T HN 0.243 nan 8.240 nan 0.000 0.436 137 L N 0.497 121.425 121.223 -0.492 0.000 2.109 137 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 137 L C 3.025 179.398 176.870 -0.828 0.000 1.086 137 L CA 0.994 55.345 54.840 -0.816 0.000 0.760 137 L CB -0.629 40.630 42.059 -1.332 0.000 0.910 137 L HN 0.240 nan 8.230 nan 0.000 0.437 138 A N -0.238 122.158 122.820 -0.708 0.000 1.930 138 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 138 A C 1.897 179.470 177.584 -0.019 0.000 1.175 138 A CA 1.745 53.661 52.037 -0.201 0.000 0.627 138 A CB -0.376 18.536 19.000 -0.147 0.000 0.815 138 A HN 0.307 nan 8.150 nan 0.000 0.443 139 D N -0.089 120.290 120.400 -0.035 0.000 2.117 139 D HA 0.018 4.657 4.640 -0.000 0.000 0.198 139 D C 2.157 178.449 176.300 -0.013 0.000 0.982 139 D CA 1.558 55.589 54.000 0.052 0.000 0.828 139 D CB -0.252 40.581 40.800 0.056 0.000 0.967 139 D HN 0.412 nan 8.370 nan 0.000 0.464 140 A N -0.396 122.372 122.820 -0.086 0.000 1.984 140 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 140 A C 1.863 179.401 177.584 -0.076 0.000 1.173 140 A CA 0.669 52.657 52.037 -0.082 0.000 0.673 140 A CB -0.022 18.911 19.000 -0.112 0.000 0.830 140 A HN 0.134 nan 8.150 nan 0.000 0.453 141 L N -1.874 119.286 121.223 -0.105 0.000 2.575 141 L HA 0.399 4.739 4.340 -0.000 0.000 0.228 141 L C 1.159 178.087 176.870 0.096 0.000 1.075 141 L CA 1.160 55.991 54.840 -0.016 0.000 0.867 141 L CB -0.348 41.695 42.059 -0.026 0.000 1.097 141 L HN 0.628 nan 8.230 nan 0.000 0.485 142 G N 0.056 108.921 108.800 0.109 0.000 2.699 142 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 142 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 142 G C -0.368 174.682 174.900 0.250 0.000 1.301 142 G CA -0.503 44.689 45.100 0.154 0.000 0.816 142 G HN -0.037 nan 8.290 nan 0.000 0.595 143 M N 1.494 121.180 119.600 0.145 0.000 2.131 143 M HA 0.591 5.071 4.480 -0.000 0.000 0.345 143 M C 0.287 176.606 176.300 0.031 0.000 1.060 143 M CA -0.084 55.205 55.300 -0.017 0.000 1.011 143 M CB 1.130 33.713 32.600 -0.028 0.000 1.328 143 M HN 1.335 nan 8.290 nan 0.000 0.396 144 A N 3.969 126.811 122.820 0.036 0.000 2.422 144 A HA 0.873 5.193 4.320 -0.000 0.000 0.302 144 A C -2.825 174.842 177.584 0.139 0.000 1.041 144 A CA -1.657 50.444 52.037 0.107 0.000 0.708 144 A CB 1.078 20.132 19.000 0.091 0.000 1.257 144 A HN 0.417 nan 8.150 nan 0.000 0.414 145 P HA 0.244 nan 4.420 nan 0.000 0.261 145 P C 1.077 178.407 177.300 0.049 0.000 1.173 145 P CA 2.300 65.439 63.100 0.065 0.000 0.760 145 P CB 0.511 32.219 31.700 0.014 0.000 0.783 146 G N 2.648 111.463 108.800 0.025 0.000 2.162 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 146 G C 1.271 176.218 174.900 0.079 0.000 0.976 146 G CA 0.370 45.492 45.100 0.036 0.000 0.655 146 G HN 0.517 nan 8.290 nan 0.000 0.533 147 R N -0.171 120.372 120.500 0.072 0.000 2.080 147 R HA 0.262 4.602 4.340 -0.000 0.000 0.222 147 R C 1.151 177.647 176.300 0.325 0.000 1.107 147 R CA 1.770 57.976 56.100 0.176 0.000 0.980 147 R CB -0.113 30.311 30.300 0.207 0.000 0.879 147 R HN 0.945 nan 8.270 nan 0.000 0.439 148 W N -2.256 119.166 121.300 0.202 0.000 2.989 148 W HA 0.595 5.255 4.660 -0.000 0.000 0.344 148 W C -1.623 175.061 176.519 0.274 0.000 1.233 148 W CA -1.014 56.473 57.345 0.236 0.000 1.187 148 W CB 0.413 29.998 29.460 0.209 0.000 1.443 148 W HN -0.270 nan 8.180 nan 0.000 0.573 149 K N 0.868 121.556 120.400 0.480 0.000 2.557 149 K HA 0.581 4.901 4.320 -0.000 0.000 0.261 149 K C -2.112 174.730 176.600 0.404 0.000 0.932 149 K CA -0.600 55.874 56.287 0.312 0.000 0.829 149 K CB 2.253 34.853 32.500 0.166 0.000 1.358 149 K HN 0.408 nan 8.250 nan 0.000 0.430 150 V N 4.195 124.303 119.914 0.324 0.000 2.448 150 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 150 V C -1.033 175.137 176.094 0.126 0.000 1.025 150 V CA -0.792 61.637 62.300 0.214 0.000 0.859 150 V CB 1.314 33.207 31.823 0.117 0.000 0.988 150 V HN 0.702 nan 8.190 nan 0.000 0.431 151 F N 4.357 124.307 119.950 0.001 0.000 2.426 151 F HA 0.809 5.336 4.527 -0.000 0.000 0.348 151 F C 0.200 176.013 175.800 0.023 0.000 1.124 151 F CA -0.657 57.327 58.000 -0.028 0.000 1.008 151 F CB 1.230 40.232 39.000 0.003 0.000 1.139 151 F HN 0.566 nan 8.300 nan 0.000 0.452 152 A N 4.136 126.579 122.820 -0.628 0.000 2.355 152 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 152 A C -1.032 176.318 177.584 -0.389 0.000 1.094 152 A CA -0.172 51.627 52.037 -0.396 0.000 0.764 152 A CB 1.184 19.909 19.000 -0.459 0.000 1.230 152 A HN 0.905 nan 8.150 nan 0.000 0.448 153 S N 0.888 116.529 115.700 -0.099 0.000 2.651 153 S HA 0.898 5.368 4.470 -0.000 0.000 0.279 153 S C -1.390 173.237 174.600 0.046 0.000 1.148 153 S CA -0.619 57.575 58.200 -0.009 0.000 0.837 153 S CB 2.325 65.607 63.200 0.137 0.000 1.138 153 S HN 0.829 nan 8.310 nan 0.000 0.478 154 D N -0.745 119.695 120.400 0.065 0.000 2.683 154 D HA 0.235 4.875 4.640 -0.000 0.000 0.246 154 D C -0.181 176.162 176.300 0.072 0.000 1.238 154 D CA -0.549 53.487 54.000 0.059 0.000 0.759 154 D CB 2.058 42.879 40.800 0.035 0.000 1.349 154 D HN 0.586 nan 8.370 nan 0.000 0.426 155 I N 0.381 120.995 120.570 0.073 0.000 3.059 155 I HA 0.003 4.173 4.170 -0.000 0.000 0.270 155 I C 0.243 176.395 176.117 0.059 0.000 1.238 155 I CA 0.433 61.778 61.300 0.076 0.000 1.478 155 I CB 0.273 38.323 38.000 0.083 0.000 1.097 155 I HN 0.179 nan 8.210 nan 0.000 0.455 156 D N 0.967 121.391 120.400 0.040 0.000 2.365 156 D HA 0.020 4.660 4.640 -0.000 0.000 0.237 156 D C 1.330 177.642 176.300 0.019 0.000 1.190 156 D CA 0.180 54.195 54.000 0.025 0.000 0.867 156 D CB 1.400 42.203 40.800 0.005 0.000 1.050 156 D HN 0.268 nan 8.370 nan 0.000 0.491 157 T N 0.543 115.113 114.554 0.027 0.000 2.995 157 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 157 T C 1.431 176.129 174.700 -0.004 0.000 1.091 157 T CA 0.743 62.854 62.100 0.018 0.000 1.128 157 T CB 0.176 69.064 68.868 0.034 0.000 0.891 157 T HN 0.470 nan 8.240 nan 0.000 0.492 158 E N 1.017 121.215 120.200 -0.003 0.000 2.028 158 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 158 E C 2.481 179.060 176.600 -0.035 0.000 0.984 158 E CA 1.446 57.837 56.400 -0.015 0.000 0.800 158 E CB -0.111 29.585 29.700 -0.008 0.000 0.758 158 E HN 0.512 nan 8.360 nan 0.000 0.448 159 V N -0.195 119.701 119.914 -0.031 0.000 2.407 159 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 159 V C 2.337 178.379 176.094 -0.087 0.000 1.055 159 V CA 1.421 63.695 62.300 -0.043 0.000 1.049 159 V CB -0.807 31.002 31.823 -0.023 0.000 0.662 159 V HN 0.222 nan 8.190 nan 0.000 0.455 160 L N -0.162 121.009 121.223 -0.087 0.000 2.131 160 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 160 L C 2.821 179.552 176.870 -0.232 0.000 1.092 160 L CA 1.880 56.626 54.840 -0.157 0.000 0.759 160 L CB -0.518 41.503 42.059 -0.063 0.000 0.903 160 L HN 0.400 nan 8.230 nan 0.000 0.435 161 E N 0.659 120.775 120.200 -0.139 0.000 2.072 161 E HA -0.161 4.188 4.350 -0.000 0.000 0.190 161 E C 2.070 178.575 176.600 -0.159 0.000 0.982 161 E CA 1.291 57.613 56.400 -0.129 0.000 0.803 161 E CB 0.097 29.755 29.700 -0.071 0.000 0.755 161 E HN 0.264 nan 8.360 nan 0.000 0.453 162 K N -0.103 120.212 120.400 -0.142 0.000 2.057 162 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 162 K C 2.134 178.619 176.600 -0.192 0.000 1.049 162 K CA 1.140 57.340 56.287 -0.145 0.000 0.931 162 K CB -0.207 32.235 32.500 -0.097 0.000 0.714 162 K HN 0.138 nan 8.250 nan 0.000 0.440 163 A N 1.738 124.409 122.820 -0.249 0.000 1.908 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 163 A C 2.074 179.356 177.584 -0.503 0.000 1.181 163 A CA 1.397 53.226 52.037 -0.347 0.000 0.627 163 A CB -0.439 18.144 19.000 -0.696 0.000 0.818 163 A HN 0.216 nan 8.150 nan 0.000 0.445 164 R N 0.116 120.245 120.500 -0.618 0.000 2.091 164 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 164 R C 2.649 178.900 176.300 -0.083 0.000 1.136 164 R CA 1.799 57.696 56.100 -0.338 0.000 0.959 164 R CB -0.423 29.756 30.300 -0.202 0.000 0.856 164 R HN 0.747 nan 8.270 nan 0.000 0.437 165 S N -0.546 115.085 115.700 -0.115 0.000 2.402 165 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 165 S C 1.569 176.115 174.600 -0.089 0.000 1.021 165 S CA 0.812 58.958 58.200 -0.089 0.000 0.974 165 S CB -0.202 62.927 63.200 -0.118 0.000 0.800 165 S HN 0.526 nan 8.310 nan 0.000 0.484 166 G N 1.045 109.780 108.800 -0.109 0.000 2.249 166 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 166 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 166 G C -0.132 174.607 174.900 -0.268 0.000 1.036 166 G CA 0.503 45.529 45.100 -0.123 0.000 0.824 166 G HN 0.630 nan 8.290 nan 0.000 0.504 167 I N -0.195 120.084 120.570 -0.486 0.000 2.377 167 I HA 0.658 4.828 4.170 -0.000 0.000 0.293 167 I C 0.038 175.784 176.117 -0.618 0.000 0.987 167 I CA -1.038 60.057 61.300 -0.340 0.000 1.185 167 I CB 1.111 38.989 38.000 -0.203 0.000 1.341 167 I HN 0.091 nan 8.210 nan 0.000 0.455 168 Y N 3.765 124.124 120.300 0.099 0.000 2.638 168 Y HA 0.557 5.107 4.550 -0.000 0.000 0.339 168 Y C -0.172 175.756 175.900 0.047 0.000 1.084 168 Y CA -1.132 57.033 58.100 0.107 0.000 1.068 168 Y CB 1.260 39.841 38.460 0.202 0.000 1.294 168 Y HN 0.338 nan 8.280 nan 0.000 0.480 169 R N 1.051 121.678 120.500 0.212 0.000 2.340 169 R HA 0.205 4.545 4.340 -0.000 0.000 0.300 169 R C 0.907 177.235 176.300 0.047 0.000 1.069 169 R CA -0.332 55.828 56.100 0.100 0.000 0.984 169 R CB 0.608 30.958 30.300 0.084 0.000 1.003 169 R HN 0.673 nan 8.270 nan 0.000 0.459 170 L N 3.034 124.254 121.223 -0.005 0.000 2.127 170 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 170 L C 1.738 178.564 176.870 -0.073 0.000 1.089 170 L CA 2.241 57.036 54.840 -0.075 0.000 0.757 170 L CB -0.585 41.437 42.059 -0.062 0.000 0.899 170 L HN 0.821 nan 8.230 nan 0.000 0.434 171 S N -1.717 113.966 115.700 -0.029 0.000 2.447 171 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 171 S C 1.668 176.257 174.600 -0.018 0.000 1.006 171 S CA 1.060 59.246 58.200 -0.024 0.000 0.957 171 S CB -0.599 62.599 63.200 -0.004 0.000 0.773 171 S HN 0.669 nan 8.310 nan 0.000 0.507 172 E N 0.734 120.933 120.200 -0.001 0.000 2.435 172 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 172 E C 0.593 177.178 176.600 -0.024 0.000 1.029 172 E CA 0.266 56.683 56.400 0.028 0.000 0.865 172 E CB -0.110 29.656 29.700 0.110 0.000 0.833 172 E HN 0.564 nan 8.360 nan 0.000 0.510 173 L N 1.099 122.237 121.223 -0.141 0.000 2.888 173 L HA 0.152 4.492 4.340 -0.000 0.000 0.237 173 L C 1.178 177.949 176.870 -0.166 0.000 1.288 173 L CA -0.036 54.643 54.840 -0.269 0.000 1.110 173 L CB -0.156 41.603 42.059 -0.500 0.000 1.441 173 L HN -0.002 nan 8.230 nan 0.000 0.474 174 K N 0.201 120.553 120.400 -0.079 0.000 2.218 174 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 174 K C 1.850 178.417 176.600 -0.055 0.000 1.046 174 K CA 1.915 58.168 56.287 -0.056 0.000 0.933 174 K CB -0.183 32.303 32.500 -0.022 0.000 0.728 174 K HN 0.482 nan 8.250 nan 0.000 0.454 175 T N -1.263 113.272 114.554 -0.030 0.000 3.129 175 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 175 T C 0.604 175.231 174.700 -0.123 0.000 1.117 175 T CA -0.125 61.956 62.100 -0.033 0.000 1.034 175 T CB -0.028 68.897 68.868 0.095 0.000 0.968 175 T HN -0.088 nan 8.240 nan 0.000 0.526 176 L N 2.973 124.120 121.223 -0.127 0.000 2.334 176 L HA 0.461 4.801 4.340 -0.000 0.000 0.277 176 L C 0.778 177.566 176.870 -0.137 0.000 1.075 176 L CA -0.656 54.097 54.840 -0.145 0.000 0.804 176 L CB 1.381 43.346 42.059 -0.156 0.000 1.174 176 L HN 0.253 nan 8.230 nan 0.000 0.438 177 S N 1.921 117.546 115.700 -0.124 0.000 2.614 177 S HA 0.335 4.805 4.470 -0.000 0.000 0.265 177 S C -1.971 172.585 174.600 -0.074 0.000 1.303 177 S CA -1.083 57.059 58.200 -0.097 0.000 1.000 177 S CB 0.994 64.139 63.200 -0.091 0.000 0.935 177 S HN 0.424 nan 8.310 nan 0.000 0.551 178 P HA -0.059 nan 4.420 nan 0.000 0.220 178 P C 1.100 178.368 177.300 -0.054 0.000 1.148 178 P CA 1.055 64.118 63.100 -0.061 0.000 0.803 178 P CB 0.008 31.675 31.700 -0.054 0.000 0.782 179 Q N -0.697 119.070 119.800 -0.055 0.000 2.172 179 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 179 Q C 2.220 178.168 176.000 -0.086 0.000 0.964 179 Q CA 1.321 57.083 55.803 -0.068 0.000 0.855 179 Q CB -0.684 28.018 28.738 -0.060 0.000 0.918 179 Q HN 0.400 nan 8.270 nan 0.000 0.444 180 Q N -0.447 119.342 119.800 -0.018 0.000 2.123 180 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 180 Q C 1.693 177.796 176.000 0.172 0.000 0.966 180 Q CA 0.717 56.582 55.803 0.103 0.000 0.845 180 Q CB -0.018 28.846 28.738 0.211 0.000 0.907 180 Q HN 0.234 nan 8.270 nan 0.000 0.439 181 L N 0.804 122.083 121.223 0.093 0.000 1.994 181 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 181 L C 2.398 179.331 176.870 0.105 0.000 1.071 181 L CA 1.778 56.683 54.840 0.109 0.000 0.745 181 L CB -0.691 41.331 42.059 -0.062 0.000 0.892 181 L HN 0.221 nan 8.230 nan 0.000 0.431 182 Q N -0.761 119.036 119.800 -0.006 0.000 2.181 182 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 182 Q C 2.415 178.359 176.000 -0.094 0.000 0.980 182 Q CA 1.541 57.322 55.803 -0.038 0.000 0.862 182 Q CB 0.066 28.768 28.738 -0.060 0.000 0.905 182 Q HN 0.370 nan 8.270 nan 0.000 0.429 183 R N -1.404 118.959 120.500 -0.229 0.000 2.173 183 R HA -0.059 4.280 4.340 -0.000 0.000 0.208 183 R C 0.677 176.651 176.300 -0.543 0.000 1.035 183 R CA 0.815 56.613 56.100 -0.504 0.000 1.004 183 R CB 0.387 30.144 30.300 -0.904 0.000 0.917 183 R HN 0.158 nan 8.270 nan 0.000 0.462 184 Y N -2.316 118.020 120.300 0.062 0.000 2.563 184 Y HA 0.375 4.924 4.550 -0.000 0.000 0.250 184 Y C -0.608 175.092 175.900 -0.334 0.000 1.126 184 Y CA -0.783 57.247 58.100 -0.116 0.000 1.231 184 Y CB 0.596 38.937 38.460 -0.199 0.000 1.288 184 Y HN -0.175 nan 8.280 nan 0.000 0.537 185 F N -0.210 119.791 119.950 0.084 0.000 2.620 185 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 185 F C -0.153 175.656 175.800 0.016 0.000 1.069 185 F CA -1.314 56.711 58.000 0.042 0.000 0.953 185 F CB 1.429 40.436 39.000 0.011 0.000 1.322 185 F HN -0.385 nan 8.300 nan 0.000 0.479 186 M N 1.353 121.089 119.600 0.226 0.000 2.528 186 M HA 0.467 4.947 4.480 -0.000 0.000 0.321 186 M C -0.650 175.715 176.300 0.109 0.000 1.153 186 M CA -0.690 54.681 55.300 0.117 0.000 0.951 186 M CB 2.401 35.042 32.600 0.068 0.000 1.705 186 M HN 0.659 nan 8.290 nan 0.000 0.451 187 R N 0.314 120.854 120.500 0.066 0.000 2.346 187 R HA 0.759 5.099 4.340 -0.000 0.000 0.311 187 R C 0.130 176.458 176.300 0.046 0.000 0.983 187 R CA -0.677 55.451 56.100 0.046 0.000 0.880 187 R CB 0.724 31.038 30.300 0.024 0.000 1.100 187 R HN 0.751 nan 8.270 nan 0.000 0.453 188 G N 1.445 110.278 108.800 0.055 0.000 2.432 188 G HA2 0.410 4.370 3.960 -0.000 0.000 0.257 188 G HA3 0.410 4.370 3.960 -0.000 0.000 0.257 188 G C -0.379 174.575 174.900 0.090 0.000 1.238 188 G CA -0.253 44.903 45.100 0.093 0.000 0.838 188 G HN 0.797 nan 8.290 nan 0.000 0.547 189 T N -1.488 113.129 114.554 0.104 0.000 2.887 189 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 189 T C 1.049 175.777 174.700 0.048 0.000 1.087 189 T CA 0.548 62.684 62.100 0.060 0.000 1.009 189 T CB 1.513 70.407 68.868 0.043 0.000 1.203 189 T HN 2.220 nan 8.240 nan 0.000 0.518 190 G N 2.039 110.845 108.800 0.010 0.000 2.602 190 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.310 190 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.310 190 G C -0.975 173.882 174.900 -0.071 0.000 1.183 190 G CA 0.386 45.471 45.100 -0.024 0.000 0.979 190 G HN 0.897 nan 8.290 nan 0.000 0.545 191 P HA 0.004 nan 4.420 nan 0.000 0.226 191 P C 0.875 177.954 177.300 -0.369 0.000 1.153 191 P CA 1.718 64.649 63.100 -0.283 0.000 0.777 191 P CB -0.135 31.332 31.700 -0.389 0.000 0.794 192 H N -0.570 118.500 119.070 0.001 0.000 2.551 192 H HA 0.159 4.715 4.556 -0.000 0.000 0.271 192 H C 0.452 175.781 175.328 0.002 0.000 0.984 192 H CA -0.272 55.777 56.048 0.001 0.000 1.164 192 H CB -0.051 29.714 29.762 0.004 0.000 1.437 192 H HN 0.292 nan 8.280 nan 0.000 0.550 193 E N 0.614 120.852 120.200 0.063 0.000 2.652 193 E HA 0.090 4.440 4.350 -0.000 0.000 0.255 193 E C 1.161 177.783 176.600 0.036 0.000 0.952 193 E CA 1.293 57.718 56.400 0.041 0.000 0.947 193 E CB -0.028 29.680 29.700 0.013 0.000 0.912 193 E HN 0.546 nan 8.360 nan 0.000 0.489 194 G N 3.368 112.186 108.800 0.031 0.000 2.213 194 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.226 194 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.226 194 G C -0.028 174.890 174.900 0.029 0.000 0.992 194 G CA 0.049 45.162 45.100 0.021 0.000 0.632 194 G HN 0.463 nan 8.290 nan 0.000 0.511 195 L N 0.718 121.970 121.223 0.050 0.000 2.334 195 L HA 0.859 5.199 4.340 -0.000 0.000 0.270 195 L C 0.617 177.514 176.870 0.044 0.000 1.018 195 L CA -1.314 53.558 54.840 0.053 0.000 0.811 195 L CB 1.996 44.097 42.059 0.070 0.000 1.271 195 L HN 0.307 nan 8.230 nan 0.000 0.443 196 V N -0.402 119.548 119.914 0.060 0.000 3.078 196 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 196 V C -0.878 175.321 176.094 0.176 0.000 1.138 196 V CA -0.927 61.431 62.300 0.097 0.000 1.007 196 V CB 2.037 33.863 31.823 0.004 0.000 1.045 196 V HN 0.832 nan 8.190 nan 0.000 0.432 197 R N 1.547 122.187 120.500 0.233 0.000 2.514 197 R HA 0.678 5.018 4.340 -0.000 0.000 0.296 197 R C -1.395 175.008 176.300 0.170 0.000 1.012 197 R CA -0.581 55.615 56.100 0.160 0.000 0.897 197 R CB 2.206 32.524 30.300 0.030 0.000 1.184 197 R HN 0.802 nan 8.270 nan 0.000 0.440 198 V N 4.988 124.914 119.914 0.020 0.000 2.617 198 V HA 0.016 4.136 4.120 -0.000 0.000 0.304 198 V C 0.978 176.966 176.094 -0.176 0.000 1.040 198 V CA 0.417 62.487 62.300 -0.384 0.000 1.149 198 V CB 0.249 31.732 31.823 -0.568 0.000 0.914 198 V HN 0.728 nan 8.190 nan 0.000 0.487 199 R N 2.804 123.213 120.500 -0.151 0.000 2.679 199 R HA 0.008 4.348 4.340 -0.000 0.000 0.268 199 R C 1.329 177.639 176.300 0.017 0.000 1.044 199 R CA -0.176 55.911 56.100 -0.021 0.000 1.105 199 R CB 0.237 30.553 30.300 0.026 0.000 0.989 199 R HN 0.724 nan 8.270 nan 0.000 0.447 200 Q N 2.559 122.382 119.800 0.039 0.000 2.170 200 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 200 Q C 1.434 177.488 176.000 0.090 0.000 0.976 200 Q CA 2.204 58.043 55.803 0.059 0.000 0.858 200 Q CB 0.069 28.833 28.738 0.042 0.000 0.907 200 Q HN 0.752 nan 8.270 nan 0.000 0.433 201 E N -0.672 119.591 120.200 0.105 0.000 2.110 201 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 201 E C 1.848 178.610 176.600 0.270 0.000 0.988 201 E CA 1.369 57.867 56.400 0.163 0.000 0.804 201 E CB -0.477 29.318 29.700 0.158 0.000 0.745 201 E HN 0.420 nan 8.360 nan 0.000 0.458 202 L N 0.892 122.252 121.223 0.230 0.000 2.162 202 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 202 L C 2.438 179.502 176.870 0.322 0.000 1.086 202 L CA 1.500 56.508 54.840 0.279 0.000 0.778 202 L CB -0.311 41.820 42.059 0.121 0.000 0.928 202 L HN 0.199 nan 8.230 nan 0.000 0.446 203 A N -0.340 122.623 122.820 0.237 0.000 2.024 203 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 203 A C 2.038 179.743 177.584 0.202 0.000 1.164 203 A CA 2.062 54.276 52.037 0.296 0.000 0.643 203 A CB -1.097 18.050 19.000 0.245 0.000 0.806 203 A HN 0.677 nan 8.150 nan 0.000 0.451 204 N N -1.783 116.984 118.700 0.113 0.000 2.272 204 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 204 N C 0.652 176.029 175.510 -0.221 0.000 1.014 204 N CA 1.376 54.383 53.050 -0.072 0.000 0.870 204 N CB -0.258 38.117 38.487 -0.187 0.000 0.975 204 N HN 0.654 nan 8.380 nan 0.000 0.433 205 Y N -0.177 120.069 120.300 -0.090 0.000 2.462 205 Y HA 0.223 4.773 4.550 -0.000 0.000 0.293 205 Y C -0.258 175.606 175.900 -0.060 0.000 1.195 205 Y CA -0.102 57.865 58.100 -0.222 0.000 1.276 205 Y CB 0.403 38.456 38.460 -0.678 0.000 1.082 205 Y HN -0.188 nan 8.280 nan 0.000 0.514 206 V N 0.544 120.491 119.914 0.056 0.000 2.483 206 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 206 V C -0.457 175.491 176.094 -0.244 0.000 1.027 206 V CA -1.386 60.842 62.300 -0.120 0.000 0.855 206 V CB 2.132 33.813 31.823 -0.237 0.000 0.995 206 V HN 0.069 nan 8.190 nan 0.000 0.424 207 E N 3.716 123.760 120.200 -0.259 0.000 2.151 207 E HA 0.570 4.920 4.350 -0.000 0.000 0.275 207 E C -1.740 174.589 176.600 -0.451 0.000 0.936 207 E CA -0.545 55.764 56.400 -0.152 0.000 0.777 207 E CB 1.143 30.947 29.700 0.174 0.000 1.108 207 E HN 0.518 nan 8.360 nan 0.000 0.401 208 F N 2.259 122.128 119.950 -0.134 0.000 2.436 208 F HA 0.439 4.966 4.527 -0.000 0.000 0.340 208 F C 0.519 176.213 175.800 -0.177 0.000 1.113 208 F CA -0.330 57.537 58.000 -0.221 0.000 1.022 208 F CB 2.121 41.048 39.000 -0.121 0.000 1.128 208 F HN 0.250 nan 8.300 nan 0.000 0.466 209 S N 1.148 116.796 115.700 -0.086 0.000 2.638 209 S HA 0.585 5.054 4.470 -0.000 0.000 0.274 209 S C -1.276 173.348 174.600 0.039 0.000 1.157 209 S CA -0.591 57.621 58.200 0.019 0.000 0.826 209 S CB 1.748 65.027 63.200 0.132 0.000 1.139 209 S HN 0.465 nan 8.310 nan 0.000 0.474 210 S N 1.237 116.994 115.700 0.095 0.000 2.442 210 S HA 0.744 5.214 4.470 -0.000 0.000 0.297 210 S C -1.324 173.363 174.600 0.143 0.000 1.131 210 S CA -0.379 57.881 58.200 0.100 0.000 1.092 210 S CB 0.512 63.763 63.200 0.086 0.000 0.998 210 S HN 0.534 nan 8.310 nan 0.000 0.478 211 V N 5.774 125.785 119.914 0.162 0.000 2.612 211 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 211 V C -0.410 175.787 176.094 0.171 0.000 1.059 211 V CA -1.125 61.300 62.300 0.208 0.000 0.886 211 V CB 2.023 34.034 31.823 0.314 0.000 1.007 211 V HN 0.829 nan 8.190 nan 0.000 0.426 212 N N 3.962 122.759 118.700 0.163 0.000 2.408 212 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 212 N C 0.573 176.179 175.510 0.161 0.000 1.064 212 N CA -0.457 52.669 53.050 0.126 0.000 0.952 212 N CB 1.623 40.164 38.487 0.089 0.000 1.093 212 N HN 0.503 nan 8.380 nan 0.000 0.490 213 L N 4.053 125.335 121.223 0.098 0.000 2.450 213 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 213 L C 1.903 178.841 176.870 0.112 0.000 1.149 213 L CA 0.878 55.770 54.840 0.087 0.000 0.816 213 L CB -0.568 41.516 42.059 0.042 0.000 0.932 213 L HN 0.672 nan 8.230 nan 0.000 0.449 214 L N -1.106 120.105 121.223 -0.020 0.000 2.395 214 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 214 L C 0.808 177.670 176.870 -0.015 0.000 1.130 214 L CA -0.025 54.747 54.840 -0.113 0.000 0.826 214 L CB -0.065 41.873 42.059 -0.200 0.000 0.941 214 L HN 0.178 nan 8.230 nan 0.000 0.451 215 E N 0.672 120.940 120.200 0.114 0.000 2.481 215 E HA -0.144 4.206 4.350 -0.000 0.000 0.263 215 E C 0.623 177.164 176.600 -0.098 0.000 0.992 215 E CA 0.423 56.860 56.400 0.062 0.000 0.938 215 E CB 0.718 30.534 29.700 0.193 0.000 0.933 215 E HN 0.061 nan 8.360 nan 0.000 0.453 216 K N 1.133 121.456 120.400 -0.127 0.000 2.432 216 K HA -0.087 4.233 4.320 -0.000 0.000 0.196 216 K C 0.262 176.699 176.600 -0.271 0.000 1.038 216 K CA 0.646 56.823 56.287 -0.183 0.000 0.986 216 K CB 0.244 32.674 32.500 -0.116 0.000 0.782 216 K HN 0.455 nan 8.250 nan 0.000 0.485 217 Q N -0.495 119.140 119.800 -0.274 0.000 2.281 217 Q HA 0.187 4.527 4.340 -0.000 0.000 0.263 217 Q C -1.504 174.408 176.000 -0.147 0.000 0.989 217 Q CA -0.974 54.668 55.803 -0.268 0.000 0.852 217 Q CB 0.690 29.356 28.738 -0.120 0.000 1.337 217 Q HN -0.146 nan 8.270 nan 0.000 0.418 218 Y N 2.025 122.367 120.300 0.071 0.000 2.313 218 Y HA 0.185 4.735 4.550 -0.000 0.000 0.332 218 Y C 0.777 176.672 175.900 -0.008 0.000 1.071 218 Y CA -1.407 56.741 58.100 0.080 0.000 1.169 218 Y CB 0.852 39.407 38.460 0.159 0.000 1.192 218 Y HN 0.642 nan 8.280 nan 0.000 0.487 219 N N 2.172 120.980 118.700 0.180 0.000 2.843 219 N HA 0.116 4.856 4.740 -0.000 0.000 0.284 219 N C -0.518 174.955 175.510 -0.062 0.000 1.274 219 N CA 0.023 53.105 53.050 0.054 0.000 1.045 219 N CB -0.171 38.372 38.487 0.093 0.000 1.370 219 N HN 0.351 nan 8.380 nan 0.000 0.525 220 V N -2.775 117.032 119.914 -0.178 0.000 2.667 220 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 220 V C -2.296 173.510 176.094 -0.481 0.000 1.048 220 V CA -2.016 59.986 62.300 -0.497 0.000 0.928 220 V CB 1.883 33.285 31.823 -0.702 0.000 1.004 220 V HN -0.014 nan 8.190 nan 0.000 0.444 221 P HA 0.315 nan 4.420 nan 0.000 0.225 221 P C 0.320 177.218 177.300 -0.670 0.000 1.813 221 P CA 0.363 63.159 63.100 -0.506 0.000 1.013 221 P CB 0.157 31.578 31.700 -0.466 0.000 1.961 222 G N 2.698 110.984 108.800 -0.856 0.000 2.568 222 G HA2 0.565 4.524 3.960 -0.000 0.000 0.293 222 G HA3 0.565 4.524 3.960 -0.000 0.000 0.293 222 G C -2.460 172.046 174.900 -0.657 0.000 1.347 222 G CA -1.237 43.032 45.100 -1.386 0.000 1.039 222 G HN 0.180 nan 8.290 nan 0.000 0.523 223 P HA 0.452 nan 4.420 nan 0.000 0.272 223 P C -1.194 175.749 177.300 -0.596 0.000 1.240 223 P CA -0.237 62.578 63.100 -0.475 0.000 0.791 223 P CB 0.492 32.094 31.700 -0.165 0.000 0.978 224 F N -0.739 119.230 119.950 0.031 0.000 2.546 224 F HA 0.266 4.793 4.527 -0.000 0.000 0.320 224 F C 1.132 176.934 175.800 0.004 0.000 1.076 224 F CA -0.427 57.588 58.000 0.025 0.000 0.928 224 F CB 1.139 40.209 39.000 0.117 0.000 1.189 224 F HN 0.247 nan 8.300 nan 0.000 0.465 225 D N 0.795 121.245 120.400 0.083 0.000 2.234 225 D HA 0.273 4.913 4.640 -0.000 0.000 0.205 225 D C 0.051 176.445 176.300 0.157 0.000 0.962 225 D CA 0.978 54.983 54.000 0.010 0.000 0.855 225 D CB 0.322 40.812 40.800 -0.518 0.000 0.951 225 D HN 0.484 nan 8.370 nan 0.000 0.500 226 A N 0.010 122.929 122.820 0.166 0.000 2.549 226 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 226 A C -1.535 176.171 177.584 0.203 0.000 1.061 226 A CA -0.579 51.599 52.037 0.235 0.000 0.690 226 A CB 1.283 20.536 19.000 0.422 0.000 1.287 226 A HN 0.051 nan 8.150 nan 0.000 0.402 227 I N 1.337 121.971 120.570 0.106 0.000 2.447 227 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 227 I C -1.447 174.629 176.117 -0.068 0.000 1.023 227 I CA -0.245 60.992 61.300 -0.105 0.000 1.083 227 I CB 1.700 39.454 38.000 -0.411 0.000 1.245 227 I HN 0.579 nan 8.210 nan 0.000 0.434 228 F N 5.735 125.524 119.950 -0.269 0.000 2.371 228 F HA 0.287 4.814 4.527 -0.000 0.000 0.363 228 F C 0.403 176.036 175.800 -0.279 0.000 1.122 228 F CA -0.371 57.493 58.000 -0.226 0.000 1.129 228 F CB 1.201 40.026 39.000 -0.290 0.000 1.173 228 F HN 0.377 nan 8.300 nan 0.000 0.489 229 C N 6.823 126.100 119.300 -0.038 0.000 3.414 229 C HA 0.487 4.947 4.460 -0.000 0.000 0.208 229 C C -0.163 174.901 174.990 0.123 0.000 1.422 229 C CA -0.635 58.390 59.018 0.012 0.000 1.437 229 C CB -1.252 26.544 27.740 0.094 0.000 1.850 229 C HN 0.789 nan 8.230 nan 0.000 0.481 230 R N 2.287 122.844 120.500 0.096 0.000 2.407 230 R HA 0.397 4.737 4.340 -0.000 0.000 0.303 230 R C 0.330 176.681 176.300 0.086 0.000 0.981 230 R CA -0.378 55.787 56.100 0.108 0.000 0.905 230 R CB 0.499 30.893 30.300 0.157 0.000 1.099 230 R HN 0.691 nan 8.270 nan 0.000 0.459 231 N N 0.000 118.736 118.700 0.060 0.000 2.725 231 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 231 N C 0.022 175.528 175.510 -0.008 0.000 1.031 231 N CA 0.635 53.694 53.050 0.016 0.000 0.720 231 N CB -0.577 37.970 38.487 0.100 0.000 0.930 231 N HN 0.458 nan 8.380 nan 0.000 0.543 232 V N -1.270 118.605 119.914 -0.066 0.000 3.245 232 V HA 0.160 4.280 4.120 -0.000 0.000 0.246 232 V C 1.477 177.295 176.094 -0.460 0.000 1.487 232 V CA 0.135 62.386 62.300 -0.082 0.000 1.154 232 V CB 0.346 32.187 31.823 0.029 0.000 0.971 232 V HN 0.284 nan 8.190 nan 0.000 0.443 233 M N 1.138 120.572 119.600 -0.276 0.000 2.358 233 M HA -0.030 4.449 4.480 -0.000 0.000 0.264 233 M C 2.130 178.228 176.300 -0.336 0.000 1.064 233 M CA 2.072 57.228 55.300 -0.240 0.000 1.093 233 M CB -0.958 31.709 32.600 0.112 0.000 1.401 233 M HN 0.664 nan 8.290 nan 0.000 0.440 234 I N -2.839 117.469 120.570 -0.437 0.000 2.700 234 I HA -0.247 3.923 4.170 -0.000 0.000 0.261 234 I C 1.238 177.052 176.117 -0.505 0.000 1.219 234 I CA 1.473 62.500 61.300 -0.456 0.000 1.463 234 I CB -0.805 36.865 38.000 -0.549 0.000 1.092 234 I HN 0.076 nan 8.210 nan 0.000 0.452 235 Y N 0.410 120.505 120.300 -0.341 0.000 2.466 235 Y HA 0.341 4.891 4.550 -0.000 0.000 0.272 235 Y C 0.433 176.340 175.900 0.012 0.000 1.169 235 Y CA -0.604 57.367 58.100 -0.215 0.000 1.285 235 Y CB -0.249 38.036 38.460 -0.292 0.000 1.078 235 Y HN 0.024 nan 8.280 nan 0.000 0.523 236 F N 0.616 120.643 119.950 0.129 0.000 2.483 236 F HA 0.361 4.888 4.527 -0.000 0.000 0.329 236 F C 0.423 176.279 175.800 0.093 0.000 1.064 236 F CA -2.747 55.310 58.000 0.096 0.000 0.986 236 F CB 0.427 39.453 39.000 0.044 0.000 1.218 236 F HN -0.064 nan 8.300 nan 0.000 0.484 237 D N -0.032 120.566 120.400 0.331 0.000 2.433 237 D HA 0.157 4.797 4.640 -0.000 0.000 0.255 237 D C 1.034 177.430 176.300 0.161 0.000 1.226 237 D CA -0.532 53.603 54.000 0.226 0.000 1.015 237 D CB 0.614 41.557 40.800 0.239 0.000 1.091 237 D HN 0.526 nan 8.370 nan 0.000 0.527 238 K N -0.985 119.483 120.400 0.114 0.000 2.001 238 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 238 K C 1.956 178.590 176.600 0.057 0.000 1.050 238 K CA 2.364 58.698 56.287 0.078 0.000 0.934 238 K CB -0.706 31.830 32.500 0.060 0.000 0.718 238 K HN 0.658 nan 8.250 nan 0.000 0.443 239 T N -1.649 112.938 114.554 0.054 0.000 2.833 239 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 239 T C 1.860 176.561 174.700 0.002 0.000 1.054 239 T CA 1.898 64.014 62.100 0.026 0.000 1.135 239 T CB -0.587 68.297 68.868 0.027 0.000 0.869 239 T HN 0.246 nan 8.240 nan 0.000 0.466 240 T N 1.950 116.510 114.554 0.010 0.000 2.777 240 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 240 T C 2.155 176.824 174.700 -0.052 0.000 1.040 240 T CA 1.454 63.515 62.100 -0.065 0.000 1.141 240 T CB -0.347 68.450 68.868 -0.118 0.000 0.868 240 T HN 0.533 nan 8.240 nan 0.000 0.444 241 Q N 0.566 120.387 119.800 0.034 0.000 2.050 241 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 241 Q C 2.410 178.365 176.000 -0.074 0.000 0.980 241 Q CA 1.347 57.164 55.803 0.024 0.000 0.840 241 Q CB -0.148 28.630 28.738 0.067 0.000 0.898 241 Q HN 0.591 nan 8.270 nan 0.000 0.424 242 E N 0.424 120.596 120.200 -0.046 0.000 2.150 242 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 242 E C 1.138 177.690 176.600 -0.079 0.000 0.985 242 E CA 1.018 57.384 56.400 -0.057 0.000 0.814 242 E CB 0.221 29.908 29.700 -0.022 0.000 0.752 242 E HN 0.284 nan 8.360 nan 0.000 0.466 243 D N 0.429 120.777 120.400 -0.086 0.000 2.117 243 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 243 D C 1.979 178.189 176.300 -0.149 0.000 0.982 243 D CA 0.922 54.861 54.000 -0.102 0.000 0.828 243 D CB -0.172 40.568 40.800 -0.099 0.000 0.967 243 D HN 0.294 nan 8.370 nan 0.000 0.464 244 I N 0.506 120.953 120.570 -0.206 0.000 2.179 244 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 244 I C 2.446 178.233 176.117 -0.550 0.000 1.088 244 I CA 0.623 61.712 61.300 -0.352 0.000 1.357 244 I CB -0.174 37.594 38.000 -0.388 0.000 1.051 244 I HN -0.020 nan 8.210 nan 0.000 0.409 245 L N 0.327 121.315 121.223 -0.392 0.000 2.079 245 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 245 L C 2.776 179.674 176.870 0.046 0.000 1.081 245 L CA 1.532 56.247 54.840 -0.208 0.000 0.752 245 L CB -0.527 41.431 42.059 -0.168 0.000 0.896 245 L HN 0.244 nan 8.230 nan 0.000 0.433 246 R N -0.624 119.864 120.500 -0.020 0.000 2.115 246 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 246 R C 2.323 178.650 176.300 0.044 0.000 1.100 246 R CA 0.666 56.779 56.100 0.022 0.000 0.980 246 R CB -0.150 30.139 30.300 -0.019 0.000 0.875 246 R HN 0.363 nan 8.270 nan 0.000 0.445 247 R N -0.301 120.193 120.500 -0.010 0.000 2.115 247 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 247 R C 1.809 178.302 176.300 0.322 0.000 1.100 247 R CA 0.983 57.110 56.100 0.045 0.000 0.980 247 R CB -0.097 30.143 30.300 -0.100 0.000 0.875 247 R HN 0.117 nan 8.270 nan 0.000 0.445 248 F N 0.445 120.568 119.950 0.289 0.000 2.146 248 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 248 F C 2.406 178.393 175.800 0.312 0.000 1.096 248 F CA 0.360 58.570 58.000 0.350 0.000 1.275 248 F CB -1.051 38.108 39.000 0.265 0.000 1.008 248 F HN -0.260 nan 8.300 nan 0.000 0.480 249 V N 1.728 121.911 119.914 0.448 0.000 2.250 249 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 249 V C -0.237 175.972 176.094 0.192 0.000 1.065 249 V CA 2.447 64.900 62.300 0.254 0.000 1.039 249 V CB -2.023 29.841 31.823 0.068 0.000 0.647 249 V HN 0.180 nan 8.190 nan 0.000 0.446 250 P HA 0.005 nan 4.420 nan 0.000 0.245 250 P C 1.097 178.480 177.300 0.138 0.000 1.212 250 P CA 0.744 63.914 63.100 0.116 0.000 0.774 250 P CB 0.234 31.979 31.700 0.075 0.000 0.999 251 L N -1.173 120.197 121.223 0.243 0.000 2.590 251 L HA 0.240 4.580 4.340 -0.000 0.000 0.227 251 L C 1.095 178.121 176.870 0.261 0.000 1.099 251 L CA 0.281 55.282 54.840 0.268 0.000 0.872 251 L CB -0.578 41.792 42.059 0.518 0.000 1.088 251 L HN -0.074 nan 8.230 nan 0.000 0.479 252 L N 0.264 121.635 121.223 0.246 0.000 2.292 252 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 252 L C 0.660 177.611 176.870 0.134 0.000 1.065 252 L CA -0.262 54.710 54.840 0.219 0.000 0.806 252 L CB 0.907 43.114 42.059 0.246 0.000 1.175 252 L HN -0.003 nan 8.230 nan 0.000 0.431 253 K N 3.543 124.013 120.400 0.117 0.000 2.230 253 K HA 0.071 4.391 4.320 -0.000 0.000 0.253 253 K C -1.472 175.186 176.600 0.098 0.000 1.008 253 K CA -1.235 55.098 56.287 0.078 0.000 0.910 253 K CB 0.435 32.976 32.500 0.068 0.000 0.994 253 K HN 0.270 nan 8.250 nan 0.000 0.495 254 P HA -0.261 nan 4.420 nan 0.000 0.218 254 P C -0.022 177.339 177.300 0.101 0.000 1.132 254 P CA 1.663 64.808 63.100 0.075 0.000 0.968 254 P CB 0.171 31.908 31.700 0.062 0.000 0.783 255 D N -1.106 119.372 120.400 0.130 0.000 2.738 255 D HA 0.177 4.817 4.640 -0.000 0.000 0.246 255 D C 0.848 177.312 176.300 0.272 0.000 1.270 255 D CA -0.016 54.088 54.000 0.173 0.000 0.833 255 D CB -0.115 40.783 40.800 0.163 0.000 1.040 255 D HN 0.099 nan 8.370 nan 0.000 0.487 256 G N 0.422 109.355 108.800 0.223 0.000 2.636 256 G HA2 0.373 4.333 3.960 -0.000 0.000 0.246 256 G HA3 0.373 4.333 3.960 -0.000 0.000 0.246 256 G C 0.006 174.958 174.900 0.088 0.000 1.216 256 G CA -0.196 45.036 45.100 0.221 0.000 0.854 256 G HN 0.180 nan 8.290 nan 0.000 0.572 257 L N -0.217 120.975 121.223 -0.053 0.000 2.342 257 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 257 L C -0.733 175.995 176.870 -0.237 0.000 1.008 257 L CA -1.024 53.654 54.840 -0.271 0.000 0.818 257 L CB 2.054 43.729 42.059 -0.640 0.000 1.296 257 L HN 0.348 nan 8.230 nan 0.000 0.427 258 L N 2.125 123.141 121.223 -0.346 0.000 2.349 258 L HA 0.598 4.937 4.340 -0.000 0.000 0.278 258 L C -1.354 175.254 176.870 -0.437 0.000 0.996 258 L CA 0.032 54.707 54.840 -0.275 0.000 0.825 258 L CB 1.227 43.116 42.059 -0.284 0.000 1.243 258 L HN 0.201 nan 8.230 nan 0.000 0.412 259 F N 4.092 123.756 119.950 -0.477 0.000 2.436 259 F HA 0.821 5.347 4.527 -0.000 0.000 0.340 259 F C 0.598 176.153 175.800 -0.407 0.000 1.113 259 F CA -0.229 57.345 58.000 -0.709 0.000 1.022 259 F CB 1.778 39.898 39.000 -1.466 0.000 1.128 259 F HN 0.662 nan 8.300 nan 0.000 0.466 260 A N 1.653 124.355 122.820 -0.195 0.000 2.346 260 A HA 0.856 5.176 4.320 -0.000 0.000 0.313 260 A C 0.163 177.736 177.584 -0.018 0.000 1.140 260 A CA -0.363 51.532 52.037 -0.237 0.000 0.826 260 A CB 0.628 19.076 19.000 -0.921 0.000 1.332 260 A HN 0.871 nan 8.150 nan 0.000 0.457 261 G N -1.629 107.164 108.800 -0.010 0.000 2.621 261 G HA2 0.379 4.339 3.960 -0.000 0.000 0.271 261 G HA3 0.379 4.339 3.960 -0.000 0.000 0.271 261 G C 0.593 175.541 174.900 0.081 0.000 1.236 261 G CA 0.420 45.591 45.100 0.118 0.000 0.958 261 G HN 1.165 nan 8.290 nan 0.000 0.512 262 H N -2.135 116.943 119.070 0.015 0.000 2.422 262 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 262 H C 2.209 177.522 175.328 -0.025 0.000 1.098 262 H CA 1.713 57.765 56.048 0.006 0.000 1.315 262 H CB 0.007 29.776 29.762 0.012 0.000 1.382 262 H HN 0.348 nan 8.280 nan 0.000 0.523 263 S N -0.343 114.894 115.700 -0.771 0.000 2.470 263 S HA 0.002 4.471 4.470 -0.000 0.000 0.225 263 S C 0.532 174.970 174.600 -0.269 0.000 1.006 263 S CA -0.067 57.807 58.200 -0.543 0.000 0.934 263 S CB 0.133 62.953 63.200 -0.634 0.000 0.778 263 S HN 0.467 nan 8.310 nan 0.000 0.517 264 E N 1.889 121.945 120.200 -0.240 0.000 2.343 264 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 264 E C -0.558 175.909 176.600 -0.221 0.000 1.047 264 E CA -0.207 56.061 56.400 -0.220 0.000 0.874 264 E CB 0.571 30.087 29.700 -0.306 0.000 1.033 264 E HN 0.415 nan 8.360 nan 0.000 0.409 265 N N 2.469 121.099 118.700 -0.116 0.000 2.576 265 N HA 0.160 4.900 4.740 -0.000 0.000 0.269 265 N C -0.571 174.967 175.510 0.047 0.000 1.058 265 N CA -0.149 52.888 53.050 -0.022 0.000 0.860 265 N CB 0.376 38.882 38.487 0.032 0.000 1.249 265 N HN 0.281 nan 8.380 nan 0.000 0.525 266 F N 0.810 120.553 119.950 -0.346 0.000 2.335 266 F HA 0.016 4.543 4.527 -0.000 0.000 0.296 266 F C 2.568 178.182 175.800 -0.309 0.000 1.091 266 F CA 0.383 58.089 58.000 -0.490 0.000 1.399 266 F CB -0.689 37.736 39.000 -0.959 0.000 1.067 266 F HN 0.493 nan 8.300 nan 0.000 0.520 267 S N -0.498 115.151 115.700 -0.085 0.000 2.537 267 S HA -0.197 4.273 4.470 -0.000 0.000 0.240 267 S C 1.684 176.341 174.600 0.095 0.000 0.981 267 S CA 1.066 59.326 58.200 0.100 0.000 0.948 267 S CB -1.215 62.120 63.200 0.225 0.000 0.759 267 S HN 0.575 nan 8.310 nan 0.000 0.531 268 N N 0.743 119.491 118.700 0.081 0.000 2.135 268 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 268 N C 1.319 176.865 175.510 0.060 0.000 1.027 268 N CA 1.002 54.094 53.050 0.069 0.000 0.849 268 N CB -0.048 38.480 38.487 0.068 0.000 1.002 268 N HN 0.241 nan 8.380 nan 0.000 0.425 269 L N 0.575 121.836 121.223 0.064 0.000 2.249 269 L HA 0.227 4.566 4.340 -0.000 0.000 0.207 269 L C 0.665 177.562 176.870 0.045 0.000 1.090 269 L CA 0.653 55.519 54.840 0.044 0.000 0.802 269 L CB -0.711 41.365 42.059 0.027 0.000 0.947 269 L HN 0.109 nan 8.230 nan 0.000 0.453 270 V N -0.395 119.563 119.914 0.075 0.000 2.532 270 V HA 0.326 4.446 4.120 -0.000 0.000 0.294 270 V C 1.102 177.249 176.094 0.088 0.000 1.036 270 V CA -0.587 61.756 62.300 0.071 0.000 0.876 270 V CB 1.719 33.586 31.823 0.074 0.000 1.012 270 V HN 0.207 nan 8.190 nan 0.000 0.432 271 R N 2.498 123.026 120.500 0.047 0.000 2.193 271 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 271 R C 1.634 177.950 176.300 0.026 0.000 1.110 271 R CA 1.154 57.285 56.100 0.052 0.000 0.988 271 R CB 0.145 30.465 30.300 0.033 0.000 0.871 271 R HN 0.787 nan 8.270 nan 0.000 0.458 272 E N 0.220 120.387 120.200 -0.055 0.000 2.273 272 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 272 E C -0.423 176.039 176.600 -0.230 0.000 1.002 272 E CA 0.911 57.209 56.400 -0.170 0.000 0.828 272 E CB 0.025 29.551 29.700 -0.290 0.000 0.747 272 E HN 0.043 nan 8.360 nan 0.000 0.491 273 F N 0.063 120.038 119.950 0.043 0.000 2.420 273 F HA 0.213 4.740 4.527 -0.000 0.000 0.342 273 F C 0.440 176.329 175.800 0.148 0.000 1.113 273 F CA -0.523 57.526 58.000 0.081 0.000 1.059 273 F CB 1.614 40.616 39.000 0.003 0.000 1.128 273 F HN -0.409 nan 8.300 nan 0.000 0.475 274 S N 4.079 120.014 115.700 0.392 0.000 2.501 274 S HA 0.454 4.924 4.470 -0.000 0.000 0.301 274 S C -0.836 173.945 174.600 0.302 0.000 1.096 274 S CA -0.722 57.648 58.200 0.284 0.000 1.063 274 S CB 1.698 64.985 63.200 0.145 0.000 1.042 274 S HN 0.446 nan 8.310 nan 0.000 0.494 275 L N 2.942 124.266 121.223 0.167 0.000 2.410 275 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 275 L C 0.534 177.313 176.870 -0.152 0.000 1.152 275 L CA 0.532 55.275 54.840 -0.161 0.000 0.855 275 L CB 0.685 42.676 42.059 -0.114 0.000 1.129 275 L HN 0.852 nan 8.230 nan 0.000 0.463 276 R N 2.443 122.783 120.500 -0.265 0.000 2.637 276 R HA 0.444 4.784 4.340 -0.000 0.000 0.446 276 R C -0.267 175.918 176.300 -0.191 0.000 1.024 276 R CA 0.392 56.390 56.100 -0.171 0.000 1.080 276 R CB 0.323 30.537 30.300 -0.142 0.000 1.421 276 R HN 0.953 nan 8.270 nan 0.000 0.593 277 G N -0.477 108.195 108.800 -0.213 0.000 2.369 277 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.295 277 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.295 277 G C -1.646 173.152 174.900 -0.170 0.000 1.298 277 G CA -0.979 44.031 45.100 -0.149 0.000 0.940 277 G HN 0.011 nan 8.290 nan 0.000 0.536 278 Q N 1.623 121.381 119.800 -0.068 0.000 2.282 278 Q HA 0.266 4.605 4.340 -0.000 0.000 0.276 278 Q C 1.305 177.363 176.000 0.097 0.000 1.198 278 Q CA 1.592 57.367 55.803 -0.048 0.000 0.943 278 Q CB -0.453 28.151 28.738 -0.224 0.000 1.275 278 Q HN 1.915 nan 8.270 nan 0.000 0.424 279 T N -1.458 113.030 114.554 -0.109 0.000 3.897 279 T HA -0.167 4.183 4.350 -0.000 0.000 0.353 279 T C -0.026 174.407 174.700 -0.446 0.000 0.758 279 T CA 0.679 62.656 62.100 -0.205 0.000 1.883 279 T CB -2.206 66.692 68.868 0.050 0.000 1.849 279 T HN 0.236 nan 8.240 nan 0.000 0.791 280 V N 0.878 120.380 119.914 -0.687 0.000 2.628 280 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 280 V C -0.312 175.230 176.094 -0.919 0.000 1.045 280 V CA -1.139 60.663 62.300 -0.831 0.000 0.905 280 V CB 1.597 32.974 31.823 -0.742 0.000 0.997 280 V HN 0.464 nan 8.190 nan 0.000 0.436 281 Y N 1.415 121.465 120.300 -0.417 0.000 2.545 281 Y HA 0.836 5.386 4.550 -0.000 0.000 0.348 281 Y C 0.211 176.049 175.900 -0.103 0.000 1.002 281 Y CA -0.724 57.270 58.100 -0.177 0.000 1.039 281 Y CB 2.315 40.708 38.460 -0.112 0.000 1.271 281 Y HN 0.776 nan 8.280 nan 0.000 0.467 282 A N 1.702 124.666 122.820 0.239 0.000 2.469 282 A HA 0.749 5.068 4.320 -0.000 0.000 0.299 282 A C -1.630 176.142 177.584 0.312 0.000 1.098 282 A CA -0.661 51.502 52.037 0.209 0.000 0.737 282 A CB 1.436 20.489 19.000 0.089 0.000 1.312 282 A HN 0.623 nan 8.150 nan 0.000 0.414 283 L N 0.757 122.106 121.223 0.209 0.000 2.505 283 L HA 0.648 4.988 4.340 -0.000 0.000 0.226 283 L C 1.017 177.884 176.870 -0.006 0.000 1.211 283 L CA 1.344 56.189 54.840 0.009 0.000 0.828 283 L CB 0.244 42.272 42.059 -0.052 0.000 1.331 283 L HN 1.233 nan 8.230 nan 0.000 0.513 284 S N 0.000 115.654 115.700 -0.076 0.000 2.498 284 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 284 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 284 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517