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 1hw4_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMXAWNPR DLPLMALPPC HALXQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.314 177.300 0.024 0.000 1.155 26 P CA 0.000 63.109 63.100 0.015 0.000 0.800 26 P CB 0.000 31.708 31.700 0.013 0.000 0.726 27 P HA 0.105 nan 4.420 nan 0.000 0.268 27 P C 0.044 177.391 177.300 0.078 0.000 1.205 27 P CA 0.131 63.261 63.100 0.050 0.000 0.771 27 P CB 0.674 32.395 31.700 0.036 0.000 0.858 28 H N 0.986 120.052 119.070 -0.007 0.000 2.972 28 H HA -0.011 4.544 4.556 -0.001 0.000 0.343 28 H C 1.647 176.991 175.328 0.027 0.000 1.054 28 H CA 1.233 57.261 56.048 -0.032 0.000 1.412 28 H CB 0.948 30.643 29.762 -0.111 0.000 1.385 28 H HN 0.681 nan 8.280 nan 0.000 0.600 29 G N 3.558 112.465 108.800 0.179 0.000 2.432 29 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 29 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 29 G C 1.371 176.628 174.900 0.594 0.000 1.135 29 G CA 0.719 46.049 45.100 0.384 0.000 0.767 29 G HN 0.793 nan 8.290 nan 0.000 0.550 30 E N 0.026 120.699 120.200 0.788 0.000 2.265 30 E HA -0.041 4.308 4.350 -0.001 0.000 0.196 30 E C 2.295 179.096 176.600 0.335 0.000 0.996 30 E CA 0.231 56.955 56.400 0.541 0.000 0.832 30 E CB -0.213 29.554 29.700 0.111 0.000 0.756 30 E HN 0.482 nan 8.360 nan 0.000 0.491 31 L N 0.447 121.802 121.223 0.219 0.000 2.265 31 L HA -0.219 4.121 4.340 -0.001 0.000 0.215 31 L C 2.385 179.323 176.870 0.114 0.000 1.117 31 L CA 1.078 55.989 54.840 0.118 0.000 0.782 31 L CB -0.341 41.762 42.059 0.074 0.000 0.914 31 L HN 0.259 nan 8.230 nan 0.000 0.441 32 Q N -1.098 118.790 119.800 0.146 0.000 2.049 32 Q HA -0.226 4.113 4.340 -0.001 0.000 0.198 32 Q C 2.060 178.155 176.000 0.158 0.000 0.971 32 Q CA 1.691 57.545 55.803 0.085 0.000 0.833 32 Q CB -0.333 28.396 28.738 -0.014 0.000 0.896 32 Q HN 0.489 nan 8.270 nan 0.000 0.434 33 Y N 1.725 122.145 120.300 0.200 0.000 2.070 33 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 33 Y C 1.929 177.896 175.900 0.111 0.000 1.148 33 Y CA 1.510 59.726 58.100 0.192 0.000 1.125 33 Y CB -0.176 38.442 38.460 0.264 0.000 0.975 33 Y HN -0.021 nan 8.280 nan 0.000 0.492 34 L N -0.113 121.142 121.223 0.054 0.000 2.042 34 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 34 L C 2.732 179.547 176.870 -0.091 0.000 1.076 34 L CA 1.381 56.181 54.840 -0.067 0.000 0.749 34 L CB -1.270 40.810 42.059 0.036 0.000 0.893 34 L HN 0.465 nan 8.230 nan 0.000 0.432 35 G N -0.983 107.797 108.800 -0.033 0.000 2.408 35 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 35 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 35 G C 1.524 176.401 174.900 -0.039 0.000 1.150 35 G CA 0.302 45.384 45.100 -0.030 0.000 0.776 35 G HN 0.404 nan 8.290 nan 0.000 0.542 36 Q N -0.348 119.409 119.800 -0.071 0.000 2.079 36 Q HA -0.005 4.334 4.340 -0.001 0.000 0.200 36 Q C 2.592 178.540 176.000 -0.087 0.000 0.974 36 Q CA 0.684 56.452 55.803 -0.059 0.000 0.840 36 Q CB -0.124 28.571 28.738 -0.072 0.000 0.898 36 Q HN 0.350 nan 8.270 nan 0.000 0.430 37 I N 0.940 121.371 120.570 -0.231 0.000 2.179 37 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 37 I C 2.494 178.554 176.117 -0.096 0.000 1.088 37 I CA 1.580 62.751 61.300 -0.215 0.000 1.357 37 I CB -1.094 36.709 38.000 -0.328 0.000 1.051 37 I HN 0.306 nan 8.210 nan 0.000 0.409 38 Q N 0.521 120.279 119.800 -0.069 0.000 2.112 38 Q HA -0.298 4.041 4.340 -0.001 0.000 0.206 38 Q C 2.366 178.371 176.000 0.008 0.000 0.987 38 Q CA 2.184 57.973 55.803 -0.024 0.000 0.858 38 Q CB -0.401 28.331 28.738 -0.010 0.000 0.905 38 Q HN 0.574 nan 8.270 nan 0.000 0.420 39 H N -0.479 118.552 119.070 -0.064 0.000 2.387 39 H HA -0.042 4.514 4.556 -0.001 0.000 0.299 39 H C 1.613 176.915 175.328 -0.043 0.000 1.090 39 H CA 2.036 58.054 56.048 -0.050 0.000 1.332 39 H CB -0.094 29.636 29.762 -0.053 0.000 1.386 39 H HN 0.386 nan 8.280 nan 0.000 0.516 40 I N -0.272 120.227 120.570 -0.117 0.000 2.353 40 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 40 I C 2.103 178.141 176.117 -0.132 0.000 1.119 40 I CA 0.751 61.960 61.300 -0.152 0.000 1.417 40 I CB -0.154 37.805 38.000 -0.068 0.000 1.078 40 I HN 0.246 nan 8.210 nan 0.000 0.421 41 L N 0.215 121.384 121.223 -0.090 0.000 2.056 41 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 41 L C 1.573 178.396 176.870 -0.078 0.000 1.078 41 L CA 1.089 55.890 54.840 -0.065 0.000 0.749 41 L CB -0.461 41.575 42.059 -0.040 0.000 0.901 41 L HN 0.192 nan 8.230 nan 0.000 0.433 45 V N 2.001 121.882 119.914 -0.055 0.000 2.547 45 V HA 0.564 4.684 4.120 -0.001 0.000 0.299 45 V C 0.232 176.298 176.094 -0.047 0.000 1.040 45 V CA -1.210 61.064 62.300 -0.044 0.000 0.913 45 V CB 1.737 33.541 31.823 -0.031 0.000 0.992 45 V HN 0.686 nan 8.190 nan 0.000 0.449 46 R N 3.361 123.834 120.500 -0.045 0.000 2.449 46 R HA 0.335 4.675 4.340 -0.001 0.000 0.296 46 R C -0.261 176.005 176.300 -0.057 0.000 1.047 46 R CA 0.161 56.230 56.100 -0.051 0.000 1.018 46 R CB -0.005 30.271 30.300 -0.040 0.000 0.962 46 R HN 0.685 nan 8.270 nan 0.000 0.428 47 K N 2.088 122.441 120.400 -0.077 0.000 2.535 47 K HA 0.195 4.514 4.320 -0.001 0.000 0.251 47 K C -1.387 175.147 176.600 -0.109 0.000 0.942 47 K CA -0.652 55.584 56.287 -0.086 0.000 0.798 47 K CB 1.574 34.020 32.500 -0.090 0.000 1.267 47 K HN 0.290 nan 8.250 nan 0.000 0.434 48 D N 2.572 122.923 120.400 -0.082 0.000 2.255 48 D HA 0.072 4.712 4.640 -0.001 0.000 0.249 48 D C -0.154 176.098 176.300 -0.081 0.000 1.078 48 D CA 0.106 54.065 54.000 -0.070 0.000 0.896 48 D CB 1.330 42.108 40.800 -0.036 0.000 1.194 48 D HN 0.595 nan 8.370 nan 0.000 0.429 49 D N 0.120 120.481 120.400 -0.064 0.000 2.478 49 D HA 0.064 4.703 4.640 -0.001 0.000 0.274 49 D C 1.092 177.392 176.300 -0.000 0.000 1.234 49 D CA -0.540 53.431 54.000 -0.048 0.000 1.069 49 D CB 0.611 41.420 40.800 0.016 0.000 1.113 49 D HN 0.247 nan 8.370 nan 0.000 0.571 50 R N -1.222 119.289 120.500 0.019 0.000 2.117 50 R HA -0.154 4.186 4.340 -0.001 0.000 0.243 50 R C 1.489 177.802 176.300 0.022 0.000 1.143 50 R CA 2.091 58.205 56.100 0.024 0.000 0.968 50 R CB -0.551 29.771 30.300 0.036 0.000 0.863 50 R HN 0.684 nan 8.270 nan 0.000 0.444 51 T N -3.544 111.028 114.554 0.029 0.000 3.206 51 T HA 0.261 4.610 4.350 -0.001 0.000 0.253 51 T C 1.051 175.763 174.700 0.020 0.000 1.042 51 T CA 0.236 62.349 62.100 0.021 0.000 0.931 51 T CB 0.688 69.566 68.868 0.016 0.000 1.029 51 T HN 0.432 nan 8.240 nan 0.000 0.564 52 G N 1.172 109.983 108.800 0.018 0.000 2.168 52 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.263 52 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.263 52 G C 0.177 175.091 174.900 0.022 0.000 0.977 52 G CA 0.328 45.435 45.100 0.011 0.000 0.659 52 G HN 0.708 nan 8.290 nan 0.000 0.533 53 T N 1.057 115.643 114.554 0.053 0.000 2.884 53 T HA 0.535 4.884 4.350 -0.001 0.000 0.298 53 T C 1.066 175.812 174.700 0.076 0.000 0.998 53 T CA 0.350 62.505 62.100 0.091 0.000 1.124 53 T CB 1.637 70.602 68.868 0.162 0.000 0.931 53 T HN 0.962 nan 8.240 nan 0.000 0.531 54 G N 1.704 110.532 108.800 0.046 0.000 2.476 54 G HA2 0.554 4.513 3.960 -0.001 0.000 0.269 54 G HA3 0.554 4.513 3.960 -0.001 0.000 0.269 54 G C -0.050 174.789 174.900 -0.103 0.000 1.195 54 G CA -0.447 44.638 45.100 -0.025 0.000 0.843 54 G HN 0.905 nan 8.290 nan 0.000 0.545 55 T N -1.698 112.748 114.554 -0.180 0.000 2.821 55 T HA 0.588 4.937 4.350 -0.001 0.000 0.306 55 T C -0.807 173.811 174.700 -0.137 0.000 1.313 55 T CA -0.923 61.022 62.100 -0.258 0.000 1.012 55 T CB 1.325 69.900 68.868 -0.487 0.000 1.298 55 T HN 0.358 nan 8.240 nan 0.000 0.502 56 L N 2.052 123.217 121.223 -0.097 0.000 2.287 56 L HA 0.693 5.033 4.340 -0.001 0.000 0.287 56 L C 0.099 176.945 176.870 -0.039 0.000 1.022 56 L CA -0.724 54.079 54.840 -0.062 0.000 0.814 56 L CB 1.665 43.693 42.059 -0.051 0.000 1.217 56 L HN 0.881 nan 8.230 nan 0.000 0.420 57 S N 2.813 118.494 115.700 -0.030 0.000 2.536 57 S HA 0.801 5.271 4.470 -0.001 0.000 0.298 57 S C -1.012 173.601 174.600 0.022 0.000 1.083 57 S CA -0.490 57.719 58.200 0.015 0.000 0.995 57 S CB 1.972 65.180 63.200 0.014 0.000 1.058 57 S HN 0.259 nan 8.310 nan 0.000 0.488 58 V N 4.392 124.344 119.914 0.064 0.000 2.686 58 V HA 0.475 4.595 4.120 -0.001 0.000 0.306 58 V C -1.001 175.197 176.094 0.173 0.000 1.065 58 V CA -0.754 61.603 62.300 0.094 0.000 0.894 58 V CB 1.668 33.539 31.823 0.080 0.000 1.004 58 V HN 0.904 nan 8.190 nan 0.000 0.424 59 F N 4.053 124.011 119.950 0.013 0.000 2.405 59 F HA 0.693 5.219 4.527 -0.001 0.000 0.355 59 F C 0.661 176.462 175.800 0.001 0.000 1.121 59 F CA 0.688 58.692 58.000 0.007 0.000 1.112 59 F CB 1.143 40.150 39.000 0.012 0.000 1.126 59 F HN 0.817 nan 8.300 nan 0.000 0.481 60 G N 6.838 115.327 108.800 -0.518 0.000 3.269 60 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.668 60 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.668 60 G C -1.339 173.413 174.900 -0.245 0.000 1.100 60 G CA -0.281 44.530 45.100 -0.481 0.000 0.940 60 G HN 0.866 nan 8.290 nan 0.000 0.438 61 M N 1.370 120.824 119.600 -0.243 0.000 2.520 61 M HA 0.781 5.260 4.480 -0.001 0.000 0.283 61 M C -0.865 175.317 176.300 -0.196 0.000 1.237 61 M CA -0.779 54.410 55.300 -0.185 0.000 0.885 61 M CB 2.344 34.852 32.600 -0.154 0.000 1.727 61 M HN 0.762 nan 8.290 nan 0.000 0.468 62 Q N 1.804 121.508 119.800 -0.160 0.000 2.386 62 Q HA 0.817 5.157 4.340 -0.001 0.000 0.274 62 Q C -2.382 173.540 176.000 -0.130 0.000 1.011 62 Q CA -0.657 55.054 55.803 -0.153 0.000 0.867 62 Q CB 2.645 31.293 28.738 -0.150 0.000 1.409 62 Q HN 0.861 nan 8.270 nan 0.000 0.395 63 A N 2.840 125.588 122.820 -0.121 0.000 2.539 63 A HA 0.819 5.138 4.320 -0.001 0.000 0.296 63 A C -1.765 175.665 177.584 -0.257 0.000 1.073 63 A CA -0.685 51.249 52.037 -0.171 0.000 0.700 63 A CB 2.100 21.060 19.000 -0.066 0.000 1.296 63 A HN 0.672 nan 8.150 nan 0.000 0.405 64 R N 1.237 121.500 120.500 -0.395 0.000 2.513 64 R HA 0.610 4.950 4.340 -0.001 0.000 0.301 64 R C -2.127 173.906 176.300 -0.445 0.000 0.968 64 R CA -0.335 55.574 56.100 -0.318 0.000 0.872 64 R CB 1.043 31.219 30.300 -0.206 0.000 1.177 64 R HN 0.706 nan 8.270 nan 0.000 0.444 65 Y N 1.591 121.907 120.300 0.027 0.000 2.328 65 Y HA 0.245 4.795 4.550 -0.001 0.000 0.336 65 Y C 0.512 176.432 175.900 0.033 0.000 0.960 65 Y CA -0.437 57.700 58.100 0.062 0.000 1.134 65 Y CB 2.267 40.769 38.460 0.068 0.000 1.166 65 Y HN 0.525 nan 8.280 nan 0.000 0.464 66 S N 3.313 119.095 115.700 0.138 0.000 2.562 66 S HA 0.260 4.730 4.470 -0.001 0.000 0.281 66 S C 0.425 175.078 174.600 0.088 0.000 1.333 66 S CA -0.219 58.038 58.200 0.095 0.000 1.052 66 S CB 0.290 63.538 63.200 0.079 0.000 0.884 66 S HN 0.762 nan 8.310 nan 0.000 0.506 67 L N 4.120 125.397 121.223 0.091 0.000 2.906 67 L HA 0.313 4.653 4.340 -0.001 0.000 0.255 67 L C 0.509 177.457 176.870 0.131 0.000 1.166 67 L CA -0.159 54.762 54.840 0.135 0.000 0.977 67 L CB 0.050 42.184 42.059 0.124 0.000 1.313 67 L HN 0.485 nan 8.230 nan 0.000 0.549 68 R N 1.644 122.199 120.500 0.091 0.000 2.248 68 R HA 0.116 4.456 4.340 -0.001 0.000 0.337 68 R C -0.343 176.023 176.300 0.110 0.000 1.085 68 R CA -0.256 55.891 56.100 0.078 0.000 0.934 68 R CB 0.203 30.536 30.300 0.055 0.000 1.034 68 R HN 0.111 nan 8.270 nan 0.000 0.465 69 D N 1.154 121.637 120.400 0.138 0.000 3.059 69 D HA -0.194 4.446 4.640 -0.001 0.000 0.220 69 D C -0.233 176.161 176.300 0.156 0.000 1.169 69 D CA 1.880 55.964 54.000 0.140 0.000 0.902 69 D CB -0.649 40.208 40.800 0.096 0.000 1.116 69 D HN 0.845 nan 8.370 nan 0.000 0.417 70 E N -1.097 119.221 120.200 0.196 0.000 2.401 70 E HA 0.553 4.902 4.350 -0.001 0.000 0.280 70 E C -1.444 175.245 176.600 0.148 0.000 1.039 70 E CA -1.006 55.493 56.400 0.165 0.000 0.814 70 E CB 1.346 31.142 29.700 0.160 0.000 1.275 70 E HN -0.053 nan 8.360 nan 0.000 0.448 71 F N 2.691 122.544 119.950 -0.161 0.000 2.493 71 F HA 0.440 4.966 4.527 -0.001 0.000 0.329 71 F C -2.206 173.218 175.800 -0.627 0.000 1.126 71 F CA -2.570 55.214 58.000 -0.359 0.000 0.937 71 F CB 2.285 40.969 39.000 -0.526 0.000 1.146 71 F HN 0.253 nan 8.300 nan 0.000 0.442 72 P HA 0.019 nan 4.420 nan 0.000 0.232 72 P C -0.590 176.168 177.300 -0.903 0.000 1.738 72 P CA 0.101 62.231 63.100 -1.618 0.000 0.948 72 P CB 0.011 31.004 31.700 -1.178 0.000 1.943 73 L N 2.243 123.228 121.223 -0.397 0.000 2.282 73 L HA 0.190 4.530 4.340 -0.001 0.000 0.287 73 L C 0.303 177.304 176.870 0.218 0.000 1.075 73 L CA -0.650 54.126 54.840 -0.106 0.000 0.839 73 L CB -0.189 41.680 42.059 -0.317 0.000 1.219 73 L HN 0.037 nan 8.230 nan 0.000 0.434 74 L N 4.018 125.379 121.223 0.230 0.000 2.605 74 L HA -0.041 4.299 4.340 -0.001 0.000 0.296 74 L C 1.408 178.522 176.870 0.408 0.000 1.255 74 L CA 0.893 55.945 54.840 0.354 0.000 0.879 74 L CB 0.085 42.201 42.059 0.095 0.000 1.124 74 L HN 0.811 nan 8.230 nan 0.000 0.507 75 T N -4.489 110.254 114.554 0.316 0.000 2.985 75 T HA -0.043 4.306 4.350 -0.001 0.000 0.254 75 T C 1.335 176.151 174.700 0.192 0.000 1.021 75 T CA 0.356 62.608 62.100 0.254 0.000 0.957 75 T CB -0.079 68.901 68.868 0.188 0.000 1.047 75 T HN 0.731 nan 8.240 nan 0.000 0.511 76 T N 0.545 115.151 114.554 0.087 0.000 3.284 76 T HA 0.236 4.585 4.350 -0.001 0.000 0.252 76 T C 0.251 174.966 174.700 0.025 0.000 1.144 76 T CA -0.201 61.861 62.100 -0.062 0.000 1.021 76 T CB -0.811 67.998 68.868 -0.097 0.000 0.984 76 T HN 0.861 nan 8.240 nan 0.000 0.545 77 K N -0.689 119.785 120.400 0.123 0.000 2.675 77 K HA 0.303 4.623 4.320 -0.001 0.000 0.280 77 K C -1.559 175.138 176.600 0.162 0.000 0.993 77 K CA -1.096 55.267 56.287 0.127 0.000 0.863 77 K CB 0.990 33.553 32.500 0.106 0.000 1.438 77 K HN -0.021 nan 8.250 nan 0.000 0.389 78 R N 2.363 122.950 120.500 0.144 0.000 2.267 78 R HA 0.283 4.623 4.340 -0.001 0.000 0.319 78 R C -0.790 175.678 176.300 0.280 0.000 1.067 78 R CA -0.466 55.755 56.100 0.203 0.000 0.936 78 R CB 0.922 31.301 30.300 0.133 0.000 1.006 78 R HN 0.441 nan 8.270 nan 0.000 0.452 79 V N 5.859 126.012 119.914 0.398 0.000 2.567 79 V HA 0.100 4.220 4.120 -0.001 0.000 0.289 79 V C 0.224 176.581 176.094 0.438 0.000 1.049 79 V CA -0.482 62.029 62.300 0.353 0.000 0.969 79 V CB 1.143 33.126 31.823 0.266 0.000 0.995 79 V HN 0.622 nan 8.190 nan 0.000 0.471 80 F N 5.554 125.653 119.950 0.249 0.000 2.677 80 F HA 0.081 4.608 4.527 -0.001 0.000 0.358 80 F C 1.033 176.948 175.800 0.191 0.000 1.266 80 F CA -0.979 57.154 58.000 0.222 0.000 1.262 80 F CB -0.503 38.621 39.000 0.206 0.000 1.684 80 F HN 0.797 nan 8.300 nan 0.000 0.671 81 W N 3.206 124.496 121.300 -0.017 0.000 2.321 81 W HA -0.328 4.332 4.660 -0.001 0.000 0.306 81 W C 1.612 177.881 176.519 -0.417 0.000 1.217 81 W CA 1.667 58.859 57.345 -0.255 0.000 1.257 81 W CB 0.000 29.326 29.460 -0.224 0.000 1.145 81 W HN 0.364 nan 8.180 nan 0.000 0.509 82 K N 0.476 120.576 120.400 -0.500 0.000 2.063 82 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 82 K C 2.332 178.323 176.600 -1.014 0.000 1.048 82 K CA 2.296 58.181 56.287 -0.670 0.000 0.928 82 K CB -1.141 31.203 32.500 -0.259 0.000 0.713 82 K HN 0.191 nan 8.250 nan 0.000 0.442 83 G N -0.679 107.069 108.800 -1.754 0.000 2.421 83 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.217 83 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.217 83 G C 1.465 176.058 174.900 -0.511 0.000 1.143 83 G CA 0.798 45.196 45.100 -1.170 0.000 0.784 83 G HN 0.183 nan 8.290 nan 0.000 0.541 84 V N 0.780 120.266 119.914 -0.714 0.000 2.244 84 V HA -0.120 4.000 4.120 -0.001 0.000 0.244 84 V C 2.632 178.227 176.094 -0.833 0.000 1.042 84 V CA 1.641 63.388 62.300 -0.923 0.000 1.006 84 V CB -0.549 30.636 31.823 -1.064 0.000 0.641 84 V HN 0.359 nan 8.190 nan 0.000 0.446 85 L N 0.230 120.755 121.223 -1.164 0.000 2.042 85 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 85 L C 2.324 178.830 176.870 -0.606 0.000 1.076 85 L CA 2.136 56.349 54.840 -1.045 0.000 0.749 85 L CB -0.784 40.504 42.059 -1.285 0.000 0.893 85 L HN 0.308 nan 8.230 nan 0.000 0.432 86 E N -0.330 119.556 120.200 -0.524 0.000 2.106 86 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 86 E C 2.183 178.626 176.600 -0.261 0.000 0.984 86 E CA 1.312 57.513 56.400 -0.332 0.000 0.806 86 E CB -0.138 29.371 29.700 -0.318 0.000 0.750 86 E HN 0.647 nan 8.360 nan 0.000 0.458 87 E N -0.390 119.635 120.200 -0.291 0.000 2.072 87 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 87 E C 2.022 178.477 176.600 -0.241 0.000 0.982 87 E CA 0.744 56.977 56.400 -0.278 0.000 0.803 87 E CB -0.091 29.511 29.700 -0.163 0.000 0.755 87 E HN 0.215 nan 8.360 nan 0.000 0.453 88 L N 1.227 122.370 121.223 -0.133 0.000 2.012 88 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 88 L C 2.266 179.173 176.870 0.062 0.000 1.073 88 L CA 1.545 56.411 54.840 0.043 0.000 0.748 88 L CB -0.507 41.478 42.059 -0.122 0.000 0.891 88 L HN 0.213 nan 8.230 nan 0.000 0.431 89 L N -2.232 118.967 121.223 -0.041 0.000 2.131 89 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 89 L C 2.349 179.276 176.870 0.095 0.000 1.092 89 L CA 1.432 56.293 54.840 0.035 0.000 0.759 89 L CB -0.725 41.332 42.059 -0.003 0.000 0.903 89 L HN 0.508 nan 8.230 nan 0.000 0.435 90 W N 0.433 121.626 121.300 -0.178 0.000 2.381 90 W HA -0.189 4.470 4.660 -0.001 0.000 0.301 90 W C 2.185 178.616 176.519 -0.146 0.000 1.205 90 W CA 1.149 58.368 57.345 -0.210 0.000 1.285 90 W CB -0.297 28.933 29.460 -0.382 0.000 1.133 90 W HN -0.015 nan 8.180 nan 0.000 0.521 91 F N 0.396 120.289 119.950 -0.096 0.000 2.146 91 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 91 F C 2.285 178.004 175.800 -0.135 0.000 1.096 91 F CA 1.440 59.235 58.000 -0.341 0.000 1.275 91 F CB -1.302 37.362 39.000 -0.561 0.000 1.008 91 F HN -0.194 nan 8.300 nan 0.000 0.480 92 I N -0.172 120.549 120.570 0.253 0.000 2.361 92 I HA -0.294 3.876 4.170 -0.001 0.000 0.251 92 I C 2.019 178.215 176.117 0.132 0.000 1.133 92 I CA 1.328 62.787 61.300 0.266 0.000 1.413 92 I CB -0.454 37.700 38.000 0.258 0.000 1.073 92 I HN 0.108 nan 8.210 nan 0.000 0.424 93 K N 0.609 121.041 120.400 0.054 0.000 2.365 93 K HA 0.037 4.356 4.320 -0.001 0.000 0.199 93 K C 1.460 178.059 176.600 -0.001 0.000 1.045 93 K CA 0.784 57.089 56.287 0.029 0.000 0.962 93 K CB -0.026 32.481 32.500 0.012 0.000 0.759 93 K HN 0.478 nan 8.250 nan 0.000 0.469 94 G N 1.596 110.356 108.800 -0.067 0.000 2.159 94 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.256 94 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.256 94 G C 0.215 175.048 174.900 -0.111 0.000 0.977 94 G CA 0.469 45.537 45.100 -0.053 0.000 0.652 94 G HN 0.356 nan 8.290 nan 0.000 0.531 95 S N 0.175 115.684 115.700 -0.318 0.000 2.563 95 S HA 0.448 4.918 4.470 -0.001 0.000 0.284 95 S C 1.431 175.734 174.600 -0.495 0.000 1.331 95 S CA 1.577 59.565 58.200 -0.353 0.000 1.047 95 S CB 0.601 63.544 63.200 -0.429 0.000 0.859 95 S HN 1.428 nan 8.310 nan 0.000 0.514 96 T N 1.127 115.623 114.554 -0.096 0.000 3.393 96 T HA 0.302 4.652 4.350 -0.001 0.000 0.298 96 T C -0.180 174.659 174.700 0.231 0.000 1.004 96 T CA -0.611 61.479 62.100 -0.017 0.000 0.956 96 T CB -0.879 67.923 68.868 -0.111 0.000 1.182 96 T HN 0.640 nan 8.240 nan 0.000 0.497 97 N N 0.607 119.532 118.700 0.375 0.000 2.558 97 N HA 0.527 5.267 4.740 -0.001 0.000 0.242 97 N C 1.447 177.199 175.510 0.405 0.000 0.979 97 N CA -0.215 53.044 53.050 0.348 0.000 0.931 97 N CB 1.127 39.771 38.487 0.263 0.000 1.122 97 N HN 0.215 nan 8.380 nan 0.000 0.508 98 A N 4.168 127.118 122.820 0.216 0.000 1.986 98 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 98 A C 1.979 179.476 177.584 -0.146 0.000 1.171 98 A CA 1.360 53.360 52.037 -0.061 0.000 0.640 98 A CB -0.213 18.750 19.000 -0.061 0.000 0.811 98 A HN 0.766 nan 8.150 nan 0.000 0.451 99 K N -0.360 120.027 120.400 -0.021 0.000 2.057 99 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 99 K C 1.741 178.314 176.600 -0.046 0.000 1.049 99 K CA 1.482 57.749 56.287 -0.035 0.000 0.931 99 K CB -0.216 32.293 32.500 0.015 0.000 0.714 99 K HN 0.629 nan 8.250 nan 0.000 0.440 100 E N 0.565 120.790 120.200 0.041 0.000 2.333 100 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 100 E C 1.708 178.248 176.600 -0.100 0.000 1.007 100 E CA 0.616 57.064 56.400 0.080 0.000 0.845 100 E CB 0.058 29.942 29.700 0.308 0.000 0.766 100 E HN 0.138 nan 8.360 nan 0.000 0.507 101 L N 0.255 121.221 121.223 -0.429 0.000 2.265 101 L HA -0.042 4.297 4.340 -0.001 0.000 0.195 101 L C 2.344 178.986 176.870 -0.380 0.000 1.083 101 L CA 1.635 56.073 54.840 -0.670 0.000 0.798 101 L CB -0.643 40.576 42.059 -1.400 0.000 0.989 101 L HN 0.002 nan 8.230 nan 0.000 0.472 102 S N -0.410 115.093 115.700 -0.329 0.000 2.374 102 S HA -0.253 4.216 4.470 -0.001 0.000 0.227 102 S C 2.109 176.633 174.600 -0.126 0.000 1.037 102 S CA 1.681 59.762 58.200 -0.198 0.000 1.024 102 S CB -1.538 61.566 63.200 -0.161 0.000 0.861 102 S HN 0.663 nan 8.310 nan 0.000 0.456 103 S N 2.408 118.043 115.700 -0.109 0.000 2.420 103 S HA -0.105 4.365 4.470 -0.001 0.000 0.237 103 S C 1.698 176.265 174.600 -0.056 0.000 1.023 103 S CA 0.962 59.124 58.200 -0.062 0.000 0.991 103 S CB -0.521 62.655 63.200 -0.039 0.000 0.792 103 S HN 0.443 nan 8.310 nan 0.000 0.488 104 K N 1.175 121.525 120.400 -0.083 0.000 2.365 104 K HA 0.134 4.453 4.320 -0.001 0.000 0.199 104 K C 1.510 178.079 176.600 -0.051 0.000 1.045 104 K CA 0.794 57.038 56.287 -0.071 0.000 0.962 104 K CB -0.889 31.546 32.500 -0.109 0.000 0.759 104 K HN 0.718 nan 8.250 nan 0.000 0.469 105 G N 1.052 109.824 108.800 -0.047 0.000 2.145 105 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.176 105 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.176 105 G C 0.045 174.979 174.900 0.057 0.000 1.013 105 G CA 0.155 45.254 45.100 -0.002 0.000 0.689 105 G HN 0.256 nan 8.290 nan 0.000 0.506 130 D N 2.461 122.924 120.400 0.105 0.000 2.339 130 D HA 0.178 4.817 4.640 -0.001 0.000 0.256 130 D C 1.158 177.536 176.300 0.129 0.000 1.214 130 D CA -0.227 53.863 54.000 0.150 0.000 0.877 130 D CB 1.322 42.216 40.800 0.156 0.000 1.111 130 D HN 0.269 nan 8.370 nan 0.000 0.478 131 L N 3.212 124.515 121.223 0.134 0.000 2.607 131 L HA 0.244 4.584 4.340 -0.001 0.000 0.228 131 L C 1.476 178.354 176.870 0.013 0.000 1.123 131 L CA 0.139 55.034 54.840 0.091 0.000 0.890 131 L CB -0.291 41.865 42.059 0.161 0.000 1.103 131 L HN 0.653 nan 8.230 nan 0.000 0.468 132 G N 1.390 110.165 108.800 -0.041 0.000 2.681 132 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.220 132 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.220 132 G C -2.532 171.902 174.900 -0.776 0.000 1.353 132 G CA -0.582 44.363 45.100 -0.260 0.000 0.872 132 G HN 0.042 nan 8.290 nan 0.000 0.557 133 P HA 0.336 nan 4.420 nan 0.000 0.241 133 P C 0.870 178.082 177.300 -0.146 0.000 1.760 133 P CA 0.585 63.290 63.100 -0.659 0.000 1.081 133 P CB -0.333 31.104 31.700 -0.438 0.000 1.975 134 V N -0.046 119.804 119.914 -0.106 0.000 3.596 134 V HA 0.128 4.248 4.120 -0.001 0.000 0.288 134 V C 1.647 177.869 176.094 0.213 0.000 1.021 134 V CA -0.402 61.952 62.300 0.091 0.000 1.020 134 V CB -0.643 31.237 31.823 0.095 0.000 1.243 134 V HN 0.247 nan 8.190 nan 0.000 0.433 135 Y N 0.967 121.226 120.300 -0.067 0.000 2.181 135 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 135 Y C 2.632 178.237 175.900 -0.492 0.000 1.179 135 Y CA 1.161 59.000 58.100 -0.435 0.000 1.179 135 Y CB -0.670 37.084 38.460 -1.176 0.000 0.973 135 Y HN 0.894 nan 8.280 nan 0.000 0.519 136 G N -0.031 108.736 108.800 -0.054 0.000 2.459 136 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.217 136 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.217 136 G C 1.425 176.333 174.900 0.013 0.000 1.183 136 G CA 0.985 46.032 45.100 -0.087 0.000 0.776 136 G HN 0.447 nan 8.290 nan 0.000 0.552 137 F N 1.394 121.285 119.950 -0.099 0.000 2.161 137 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 137 F C 2.969 178.815 175.800 0.077 0.000 1.089 137 F CA 2.031 60.016 58.000 -0.025 0.000 1.282 137 F CB -0.040 38.845 39.000 -0.191 0.000 1.010 137 F HN 0.207 nan 8.300 nan 0.000 0.485 138 Q N -1.405 118.547 119.800 0.255 0.000 2.172 138 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 138 Q C 1.964 178.129 176.000 0.275 0.000 0.964 138 Q CA 1.477 57.456 55.803 0.293 0.000 0.855 138 Q CB -0.433 28.512 28.738 0.345 0.000 0.918 138 Q HN 0.472 nan 8.270 nan 0.000 0.444 139 W N 0.697 121.971 121.300 -0.043 0.000 2.418 139 W HA -0.053 4.606 4.660 -0.001 0.000 0.292 139 W C 1.813 178.249 176.519 -0.138 0.000 1.213 139 W CA 0.703 57.999 57.345 -0.082 0.000 1.283 139 W CB 0.130 29.551 29.460 -0.066 0.000 1.119 139 W HN 0.065 nan 8.180 nan 0.000 0.542 140 R N -1.701 118.770 120.500 -0.049 0.000 2.307 140 R HA 0.109 4.448 4.340 -0.001 0.000 0.200 140 R C 0.087 175.939 176.300 -0.747 0.000 0.893 140 R CA 0.628 56.485 56.100 -0.404 0.000 1.042 140 R CB -0.478 29.488 30.300 -0.556 0.000 1.059 140 R HN 0.219 nan 8.270 nan 0.000 0.530 141 H N -0.497 118.406 119.070 -0.277 0.000 2.779 141 H HA 0.159 4.714 4.556 -0.001 0.000 0.230 141 H C -0.780 174.337 175.328 -0.352 0.000 1.365 141 H CA -1.112 54.653 56.048 -0.471 0.000 1.086 141 H CB -0.310 28.812 29.762 -1.067 0.000 2.038 141 H HN -0.087 nan 8.280 nan 0.000 0.558 142 F N 2.100 121.963 119.950 -0.146 0.000 2.571 142 F HA 0.353 4.880 4.527 -0.001 0.000 0.384 142 F C 1.348 177.135 175.800 -0.022 0.000 1.058 142 F CA 1.486 59.459 58.000 -0.045 0.000 1.200 142 F CB 0.283 39.296 39.000 0.022 0.000 1.077 142 F HN 0.586 nan 8.300 nan 0.000 0.558 143 G N 3.578 112.137 108.800 -0.402 0.000 2.279 143 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.223 143 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.223 143 G C 0.276 175.119 174.900 -0.095 0.000 1.015 143 G CA -0.056 44.777 45.100 -0.445 0.000 0.621 143 G HN 1.350 nan 8.290 nan 0.000 0.506 144 A N 0.620 123.465 122.820 0.042 0.000 2.388 144 A HA 0.595 4.914 4.320 -0.001 0.000 0.257 144 A C 0.433 178.249 177.584 0.387 0.000 1.095 144 A CA 0.692 52.846 52.037 0.194 0.000 0.791 144 A CB 0.412 19.536 19.000 0.207 0.000 1.029 144 A HN 0.645 nan 8.150 nan 0.000 0.489 145 E N 1.113 121.495 120.200 0.302 0.000 2.316 145 E HA 0.171 4.521 4.350 -0.001 0.000 0.275 145 E C -1.274 175.540 176.600 0.357 0.000 1.029 145 E CA -0.262 56.291 56.400 0.256 0.000 0.871 145 E CB 0.370 30.152 29.700 0.138 0.000 1.022 145 E HN 0.572 nan 8.360 nan 0.000 0.418 146 Y N 4.561 124.847 120.300 -0.023 0.000 2.359 146 Y HA 0.164 4.713 4.550 -0.001 0.000 0.334 146 Y C 0.310 176.208 175.900 -0.004 0.000 1.058 146 Y CA -0.079 57.867 58.100 -0.258 0.000 1.244 146 Y CB 0.725 38.715 38.460 -0.783 0.000 1.187 146 Y HN 0.599 nan 8.280 nan 0.000 0.510 147 R N 2.313 122.550 120.500 -0.438 0.000 1.921 147 R HA 0.247 4.587 4.340 -0.001 0.000 0.190 147 R C -0.694 175.125 176.300 -0.802 0.000 1.595 147 R CA 0.776 56.619 56.100 -0.428 0.000 1.236 147 R CB 0.034 30.214 30.300 -0.200 0.000 1.010 147 R HN 0.790 nan 8.270 nan 0.000 0.482 148 D N -1.275 118.785 120.400 -0.566 0.000 2.596 148 D HA 0.107 4.746 4.640 -0.001 0.000 0.234 148 D C 0.417 176.734 176.300 0.027 0.000 1.181 148 D CA -0.707 53.076 54.000 -0.363 0.000 0.856 148 D CB 0.739 41.456 40.800 -0.138 0.000 1.498 148 D HN 0.186 nan 8.370 nan 0.000 0.446 149 M N -0.957 118.783 119.600 0.234 0.000 2.703 149 M HA -0.015 4.464 4.480 -0.001 0.000 0.253 149 M C 0.183 176.629 176.300 0.244 0.000 1.060 149 M CA 1.254 56.752 55.300 0.329 0.000 1.059 149 M CB -0.314 32.445 32.600 0.265 0.000 1.399 149 M HN 0.260 nan 8.290 nan 0.000 0.526 150 E N 0.712 121.006 120.200 0.156 0.000 2.330 150 E HA 0.215 4.564 4.350 -0.001 0.000 0.200 150 E C 0.444 177.074 176.600 0.051 0.000 0.922 150 E CA 0.192 56.650 56.400 0.097 0.000 0.935 150 E CB 0.145 29.871 29.700 0.043 0.000 0.917 150 E HN 0.454 nan 8.360 nan 0.000 0.491 151 S N 2.241 117.932 115.700 -0.016 0.000 2.550 151 S HA -0.061 4.408 4.470 -0.001 0.000 0.285 151 S C 0.214 174.595 174.600 -0.365 0.000 1.326 151 S CA 0.220 58.253 58.200 -0.280 0.000 1.037 151 S CB 0.332 63.195 63.200 -0.560 0.000 0.838 151 S HN 0.099 nan 8.310 nan 0.000 0.519 152 D N 0.588 120.738 120.400 -0.416 0.000 2.359 152 D HA 0.235 4.875 4.640 -0.001 0.000 0.230 152 D C -0.794 175.259 176.300 -0.411 0.000 1.118 152 D CA -0.402 53.443 54.000 -0.258 0.000 0.844 152 D CB 0.250 40.973 40.800 -0.129 0.000 1.059 152 D HN 0.503 nan 8.370 nan 0.000 0.493 153 Y N 1.267 121.494 120.300 -0.122 0.000 2.658 153 Y HA 0.237 4.786 4.550 -0.001 0.000 0.276 153 Y C 1.049 176.832 175.900 -0.195 0.000 1.167 153 Y CA -0.622 57.328 58.100 -0.251 0.000 1.230 153 Y CB 0.052 38.143 38.460 -0.615 0.000 1.144 153 Y HN 0.158 nan 8.280 nan 0.000 0.529 154 S N 0.652 116.382 115.700 0.050 0.000 2.558 154 S HA 0.206 4.675 4.470 -0.001 0.000 0.293 154 S C 1.503 176.161 174.600 0.096 0.000 1.292 154 S CA 0.892 59.155 58.200 0.106 0.000 1.063 154 S CB 0.267 63.508 63.200 0.068 0.000 0.831 154 S HN 0.891 nan 8.310 nan 0.000 0.499 155 G N 2.370 111.244 108.800 0.123 0.000 2.200 155 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.268 155 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.268 155 G C -0.101 174.856 174.900 0.094 0.000 0.986 155 G CA 0.435 45.590 45.100 0.092 0.000 0.677 155 G HN 0.716 nan 8.290 nan 0.000 0.532 156 Q N -0.105 119.772 119.800 0.130 0.000 2.314 156 Q HA 0.531 4.870 4.340 -0.001 0.000 0.259 156 Q C 0.717 176.800 176.000 0.138 0.000 0.951 156 Q CA 0.079 55.953 55.803 0.118 0.000 0.909 156 Q CB 1.640 30.457 28.738 0.132 0.000 1.236 156 Q HN 1.445 nan 8.270 nan 0.000 0.444 157 G N 0.487 109.331 108.800 0.073 0.000 2.795 157 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.664 157 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.664 157 G C -0.763 174.160 174.900 0.039 0.000 1.381 157 G CA -0.945 44.171 45.100 0.026 0.000 0.853 157 G HN 0.474 nan 8.290 nan 0.000 0.545 158 V N 1.049 120.985 119.914 0.037 0.000 2.432 158 V HA 0.381 4.500 4.120 -0.001 0.000 0.275 158 V C 0.418 176.573 176.094 0.102 0.000 1.043 158 V CA 0.117 62.473 62.300 0.093 0.000 0.925 158 V CB 1.705 33.632 31.823 0.173 0.000 0.985 158 V HN 0.761 nan 8.190 nan 0.000 0.466 159 D N 4.092 124.518 120.400 0.043 0.000 2.558 159 D HA 0.138 4.778 4.640 -0.001 0.000 0.221 159 D C 1.284 177.586 176.300 0.002 0.000 1.143 159 D CA 0.080 54.072 54.000 -0.013 0.000 1.010 159 D CB 0.744 41.524 40.800 -0.033 0.000 1.068 159 D HN 0.609 nan 8.370 nan 0.000 0.511 160 Q N 1.017 120.832 119.800 0.025 0.000 2.096 160 Q HA -0.227 4.112 4.340 -0.001 0.000 0.208 160 Q C 1.768 177.706 176.000 -0.102 0.000 0.993 160 Q CA 1.168 56.956 55.803 -0.025 0.000 0.862 160 Q CB 0.063 28.755 28.738 -0.077 0.000 0.915 160 Q HN 0.418 nan 8.270 nan 0.000 0.416 161 L N 0.873 122.013 121.223 -0.138 0.000 2.017 161 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 161 L C 2.342 179.140 176.870 -0.119 0.000 1.073 161 L CA 2.041 56.773 54.840 -0.181 0.000 0.745 161 L CB -0.663 41.315 42.059 -0.136 0.000 0.894 161 L HN 0.128 nan 8.230 nan 0.000 0.432 162 Q N -0.224 119.535 119.800 -0.068 0.000 2.167 162 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 162 Q C 2.458 178.428 176.000 -0.051 0.000 0.970 162 Q CA 1.772 57.546 55.803 -0.048 0.000 0.855 162 Q CB -0.285 28.438 28.738 -0.025 0.000 0.911 162 Q HN 0.519 nan 8.270 nan 0.000 0.438 163 R N -1.062 119.413 120.500 -0.043 0.000 2.081 163 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 163 R C 1.979 178.249 176.300 -0.050 0.000 1.131 163 R CA 1.414 57.497 56.100 -0.029 0.000 0.960 163 R CB -0.263 30.036 30.300 -0.002 0.000 0.856 163 R HN 0.207 nan 8.270 nan 0.000 0.436 164 V N 1.100 120.963 119.914 -0.085 0.000 2.295 164 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 164 V C 2.284 178.284 176.094 -0.156 0.000 1.049 164 V CA 2.021 64.247 62.300 -0.123 0.000 1.024 164 V CB -0.328 31.367 31.823 -0.213 0.000 0.648 164 V HN 0.347 nan 8.190 nan 0.000 0.447 165 I N -0.039 120.436 120.570 -0.159 0.000 2.226 165 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 165 I C 2.266 178.335 176.117 -0.080 0.000 1.100 165 I CA 1.646 62.868 61.300 -0.129 0.000 1.374 165 I CB -0.507 37.438 38.000 -0.091 0.000 1.057 165 I HN 0.321 nan 8.210 nan 0.000 0.413 166 D N 0.397 120.761 120.400 -0.059 0.000 2.097 166 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 166 D C 2.245 178.522 176.300 -0.037 0.000 0.989 166 D CA 1.578 55.554 54.000 -0.040 0.000 0.827 166 D CB -0.428 40.356 40.800 -0.027 0.000 0.966 166 D HN 0.242 nan 8.370 nan 0.000 0.456 167 T N 0.959 115.490 114.554 -0.037 0.000 2.833 167 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 167 T C 2.169 176.847 174.700 -0.035 0.000 1.054 167 T CA 0.471 62.554 62.100 -0.028 0.000 1.135 167 T CB -0.115 68.743 68.868 -0.017 0.000 0.869 167 T HN 0.173 nan 8.240 nan 0.000 0.466 168 I N 1.428 121.967 120.570 -0.052 0.000 2.315 168 I HA -0.154 4.015 4.170 -0.001 0.000 0.248 168 I C 2.444 178.532 176.117 -0.048 0.000 1.117 168 I CA 1.190 62.458 61.300 -0.055 0.000 1.404 168 I CB -0.257 37.694 38.000 -0.081 0.000 1.071 168 I HN 0.343 nan 8.210 nan 0.000 0.419 169 K N 0.263 120.636 120.400 -0.046 0.000 2.426 169 K HA 0.059 4.378 4.320 -0.001 0.000 0.193 169 K C 1.437 178.018 176.600 -0.033 0.000 1.028 169 K CA 1.227 57.491 56.287 -0.039 0.000 1.047 169 K CB -0.160 32.317 32.500 -0.037 0.000 0.821 169 K HN 0.361 nan 8.250 nan 0.000 0.513 170 T N -2.505 112.031 114.554 -0.030 0.000 2.969 170 T HA 0.074 4.424 4.350 -0.001 0.000 0.250 170 T C 0.514 175.199 174.700 -0.025 0.000 1.021 170 T CA -0.221 61.864 62.100 -0.025 0.000 1.003 170 T CB -0.064 68.792 68.868 -0.020 0.000 1.040 170 T HN 0.307 nan 8.240 nan 0.000 0.492 171 N N 1.266 119.949 118.700 -0.029 0.000 2.946 171 N HA 0.164 4.904 4.740 -0.001 0.000 0.213 171 N C -2.530 172.955 175.510 -0.041 0.000 1.440 171 N CA -1.071 51.960 53.050 -0.032 0.000 0.745 171 N CB 1.662 40.135 38.487 -0.024 0.000 1.471 171 N HN -0.059 nan 8.380 nan 0.000 0.569 172 P HA -0.100 nan 4.420 nan 0.000 0.223 172 P C 0.187 177.423 177.300 -0.107 0.000 1.144 172 P CA 1.079 64.135 63.100 -0.073 0.000 0.783 172 P CB 0.408 32.063 31.700 -0.075 0.000 0.771 173 D N -0.721 119.623 120.400 -0.093 0.000 2.323 173 D HA -0.032 4.607 4.640 -0.001 0.000 0.209 173 D C 0.649 176.902 176.300 -0.078 0.000 0.973 173 D CA 0.429 54.362 54.000 -0.112 0.000 0.874 173 D CB -0.728 40.024 40.800 -0.079 0.000 0.930 173 D HN 0.133 nan 8.370 nan 0.000 0.521 174 D N 0.746 121.118 120.400 -0.047 0.000 2.583 174 D HA -0.082 4.557 4.640 -0.001 0.000 0.232 174 D C 0.760 177.062 176.300 0.003 0.000 1.128 174 D CA 0.348 54.338 54.000 -0.017 0.000 0.859 174 D CB 0.608 41.404 40.800 -0.007 0.000 1.169 174 D HN 0.045 nan 8.370 nan 0.000 0.481 175 R N 2.516 123.026 120.500 0.017 0.000 2.388 175 R HA 0.157 4.497 4.340 -0.001 0.000 0.247 175 R C 0.719 177.039 176.300 0.033 0.000 0.931 175 R CA 0.086 56.209 56.100 0.039 0.000 1.082 175 R CB 0.561 30.881 30.300 0.033 0.000 1.135 175 R HN 0.210 nan 8.270 nan 0.000 0.525 176 R N 0.498 121.015 120.500 0.029 0.000 2.629 176 R HA 0.272 4.611 4.340 -0.001 0.000 0.386 176 R C -0.232 176.091 176.300 0.039 0.000 1.071 176 R CA -0.135 55.980 56.100 0.026 0.000 1.104 176 R CB 0.602 30.914 30.300 0.020 0.000 1.370 176 R HN 0.077 nan 8.270 nan 0.000 0.574 177 I N 2.325 122.934 120.570 0.065 0.000 2.270 177 I HA 0.157 4.327 4.170 -0.001 0.000 0.294 177 I C -0.155 176.045 176.117 0.139 0.000 1.164 177 I CA 0.371 61.734 61.300 0.104 0.000 1.680 177 I CB -0.296 37.793 38.000 0.150 0.000 1.494 177 I HN 0.035 nan 8.210 nan 0.000 0.767 178 I N 4.558 125.167 120.570 0.066 0.000 2.530 178 I HA 0.524 4.693 4.170 -0.001 0.000 0.297 178 I C -0.123 175.985 176.117 -0.015 0.000 1.011 178 I CA -0.519 60.788 61.300 0.013 0.000 1.107 178 I CB 2.241 40.222 38.000 -0.032 0.000 1.285 178 I HN 0.466 nan 8.210 nan 0.000 0.436 182 W N 1.450 122.731 121.300 -0.033 0.000 2.719 182 W HA 0.405 5.064 4.660 -0.000 0.000 0.352 182 W C -0.057 176.658 176.519 0.325 0.000 1.085 182 W CA -0.742 56.705 57.345 0.169 0.000 1.187 182 W CB 1.874 31.428 29.460 0.158 0.000 1.417 182 W HN 0.817 nan 8.180 nan 0.000 0.557 183 N N 3.715 122.705 118.700 0.483 0.000 2.408 183 N HA 0.080 4.819 4.740 -0.001 0.000 0.257 183 N C -1.114 174.571 175.510 0.291 0.000 1.064 183 N CA -1.611 51.628 53.050 0.316 0.000 0.952 183 N CB 1.504 40.095 38.487 0.173 0.000 1.093 183 N HN 0.016 nan 8.380 nan 0.000 0.490 184 P HA -0.239 nan 4.420 nan 0.000 0.217 184 P C 1.214 178.588 177.300 0.124 0.000 1.148 184 P CA 1.152 64.348 63.100 0.160 0.000 0.834 184 P CB 0.367 32.124 31.700 0.094 0.000 0.783 185 R N 0.421 120.989 120.500 0.112 0.000 2.117 185 R HA -0.156 4.184 4.340 -0.001 0.000 0.243 185 R C 1.710 178.074 176.300 0.108 0.000 1.143 185 R CA 2.032 58.187 56.100 0.091 0.000 0.968 185 R CB -0.567 29.778 30.300 0.076 0.000 0.863 185 R HN 0.092 nan 8.270 nan 0.000 0.444 186 D N 0.477 120.968 120.400 0.152 0.000 2.269 186 D HA -0.092 4.547 4.640 -0.001 0.000 0.208 186 D C 1.994 178.384 176.300 0.151 0.000 0.963 186 D CA 0.663 54.763 54.000 0.166 0.000 0.864 186 D CB -0.017 40.924 40.800 0.235 0.000 0.936 186 D HN 0.313 nan 8.370 nan 0.000 0.505 187 L N 1.426 122.733 121.223 0.138 0.000 1.990 187 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 187 L C -0.211 176.696 176.870 0.063 0.000 1.072 187 L CA 1.470 56.360 54.840 0.083 0.000 0.755 187 L CB -2.042 40.051 42.059 0.057 0.000 0.889 187 L HN 0.118 nan 8.230 nan 0.000 0.432 188 P HA -0.093 nan 4.420 nan 0.000 0.236 188 P C 1.915 179.247 177.300 0.052 0.000 1.177 188 P CA 0.975 64.105 63.100 0.049 0.000 0.773 188 P CB 0.199 31.926 31.700 0.045 0.000 0.878 189 L N -1.032 120.230 121.223 0.066 0.000 2.083 189 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 189 L C 1.671 178.579 176.870 0.063 0.000 1.083 189 L CA 1.216 56.095 54.840 0.066 0.000 0.752 189 L CB -0.228 41.879 42.059 0.080 0.000 0.899 189 L HN 0.116 nan 8.230 nan 0.000 0.433 190 M N -3.422 116.220 119.600 0.070 0.000 2.949 190 M HA 0.540 5.020 4.480 -0.001 0.000 0.270 190 M C -1.349 174.990 176.300 0.064 0.000 1.221 190 M CA -0.917 54.422 55.300 0.065 0.000 0.818 190 M CB 1.680 34.325 32.600 0.074 0.000 1.635 190 M HN -0.276 nan 8.290 nan 0.000 0.492 191 A N 2.298 125.152 122.820 0.057 0.000 2.450 191 A HA 0.568 4.887 4.320 -0.001 0.000 0.255 191 A C 0.363 177.991 177.584 0.072 0.000 1.096 191 A CA -0.408 51.661 52.037 0.052 0.000 0.778 191 A CB -0.122 18.904 19.000 0.043 0.000 1.031 191 A HN 1.149 nan 8.150 nan 0.000 0.494 192 L N 2.290 123.556 121.223 0.072 0.000 3.844 192 L HA -0.108 4.232 4.340 -0.001 0.000 0.580 192 L C -2.012 174.960 176.870 0.171 0.000 1.156 192 L CA 0.388 55.295 54.840 0.111 0.000 0.848 192 L CB -2.644 39.479 42.059 0.106 0.000 1.283 192 L HN 0.681 nan 8.230 nan 0.000 0.803 193 P HA 0.368 nan 4.420 nan 0.000 0.278 193 P C -2.232 175.334 177.300 0.444 0.000 1.238 193 P CA -1.251 62.019 63.100 0.283 0.000 0.794 193 P CB 0.650 32.519 31.700 0.282 0.000 0.955 194 P HA 0.038 nan 4.420 nan 0.000 0.275 194 P C 0.374 177.725 177.300 0.085 0.000 1.227 194 P CA -0.246 62.981 63.100 0.212 0.000 0.781 194 P CB 0.414 32.188 31.700 0.123 0.000 0.906 195 C N 2.055 121.164 119.300 -0.317 0.000 2.758 195 C HA 0.154 4.613 4.460 -0.001 0.000 0.371 195 C C 1.986 176.775 174.990 -0.336 0.000 1.342 195 C CA 0.103 58.521 59.018 -1.000 0.000 2.257 195 C CB -1.159 25.860 27.740 -1.202 0.000 2.621 195 C HN 0.777 nan 8.230 nan 0.000 0.730 196 H N 0.468 119.342 119.070 -0.326 0.000 2.476 196 H HA 0.480 5.036 4.556 -0.001 0.000 0.292 196 H C 0.525 175.838 175.328 -0.025 0.000 1.019 196 H CA 1.373 57.396 56.048 -0.042 0.000 1.330 196 H CB 0.043 29.873 29.762 0.113 0.000 1.451 196 H HN 1.115 nan 8.280 nan 0.000 0.535 197 A N 0.428 123.079 122.820 -0.281 0.000 2.572 197 A HA 0.588 4.908 4.320 -0.001 0.000 0.295 197 A C -1.538 175.892 177.584 -0.257 0.000 1.072 197 A CA -0.351 51.537 52.037 -0.249 0.000 0.691 197 A CB 1.312 20.233 19.000 -0.132 0.000 1.291 197 A HN 0.436 nan 8.150 nan 0.000 0.404 201 F N 2.457 122.418 119.950 0.019 0.000 2.440 201 F HA 0.667 5.194 4.527 -0.001 0.000 0.328 201 F C -0.425 175.456 175.800 0.134 0.000 1.070 201 F CA -0.364 57.673 58.000 0.063 0.000 1.011 201 F CB 1.313 40.330 39.000 0.028 0.000 1.226 201 F HN 0.514 nan 8.300 nan 0.000 0.491 202 Y N 0.890 121.288 120.300 0.162 0.000 2.479 202 Y HA 0.682 5.232 4.550 -0.001 0.000 0.338 202 Y C -1.999 173.946 175.900 0.075 0.000 1.055 202 Y CA -0.964 57.182 58.100 0.077 0.000 1.023 202 Y CB 1.561 40.034 38.460 0.022 0.000 1.287 202 Y HN 0.350 nan 8.280 nan 0.000 0.447 203 V N 6.418 126.140 119.914 -0.320 0.000 2.656 203 V HA 0.835 4.955 4.120 -0.001 0.000 0.307 203 V C -1.210 174.634 176.094 -0.416 0.000 1.051 203 V CA -0.855 61.307 62.300 -0.229 0.000 0.893 203 V CB 1.600 33.349 31.823 -0.122 0.000 0.999 203 V HN 0.660 nan 8.190 nan 0.000 0.426 204 V N 3.939 123.744 119.914 -0.182 0.000 2.966 204 V HA 0.425 4.545 4.120 -0.001 0.000 0.288 204 V C -0.046 176.035 176.094 -0.023 0.000 1.380 204 V CA -0.469 61.756 62.300 -0.125 0.000 0.966 204 V CB 2.033 33.799 31.823 -0.095 0.000 1.115 204 V HN 1.036 nan 8.190 nan 0.000 0.436 205 N N 3.563 122.249 118.700 -0.024 0.000 2.735 205 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 205 N C 0.448 175.955 175.510 -0.006 0.000 1.083 205 N CA 0.611 53.657 53.050 -0.006 0.000 0.703 205 N CB -0.660 37.835 38.487 0.013 0.000 1.005 205 N HN 0.982 nan 8.380 nan 0.000 0.550 206 S N -1.584 114.105 115.700 -0.018 0.000 3.476 206 S HA -0.237 4.233 4.470 -0.001 0.000 0.309 206 S C -0.091 174.505 174.600 -0.006 0.000 1.222 206 S CA 1.394 59.584 58.200 -0.017 0.000 0.922 206 S CB -0.673 62.518 63.200 -0.015 0.000 1.023 206 S HN 0.648 nan 8.310 nan 0.000 0.591 207 E N -0.116 120.088 120.200 0.008 0.000 2.187 207 E HA 0.577 4.926 4.350 -0.001 0.000 0.268 207 E C -0.795 175.842 176.600 0.061 0.000 0.896 207 E CA -0.797 55.621 56.400 0.030 0.000 0.766 207 E CB 1.200 30.928 29.700 0.048 0.000 1.142 207 E HN 0.196 nan 8.360 nan 0.000 0.408 208 L N 2.852 124.115 121.223 0.067 0.000 2.265 208 L HA 0.435 4.774 4.340 -0.001 0.000 0.289 208 L C -0.959 176.019 176.870 0.181 0.000 1.033 208 L CA 0.149 55.065 54.840 0.126 0.000 0.814 208 L CB 1.355 43.472 42.059 0.097 0.000 1.203 208 L HN 0.343 nan 8.230 nan 0.000 0.423 209 S N 3.454 119.306 115.700 0.253 0.000 2.664 209 S HA 0.709 5.178 4.470 -0.001 0.000 0.304 209 S C -1.231 173.491 174.600 0.203 0.000 1.099 209 S CA -0.600 57.722 58.200 0.203 0.000 1.003 209 S CB 1.622 64.902 63.200 0.133 0.000 1.092 209 S HN 0.834 nan 8.310 nan 0.000 0.525 210 C N 2.140 121.497 119.300 0.096 0.000 2.608 210 C HA 0.677 5.137 4.460 -0.001 0.000 0.325 210 C C -1.132 173.756 174.990 -0.169 0.000 1.147 210 C CA -0.377 58.565 59.018 -0.125 0.000 1.359 210 C CB 0.788 28.489 27.740 -0.065 0.000 1.912 210 C HN 0.971 nan 8.230 nan 0.000 0.466 211 Q N 4.098 123.710 119.800 -0.315 0.000 2.333 211 Q HA 0.679 5.018 4.340 -0.001 0.000 0.268 211 Q C -1.590 174.218 176.000 -0.320 0.000 1.007 211 Q CA -0.626 54.977 55.803 -0.333 0.000 0.810 211 Q CB 1.665 30.246 28.738 -0.260 0.000 1.264 211 Q HN 0.825 nan 8.270 nan 0.000 0.452 212 L N 5.042 126.064 121.223 -0.334 0.000 2.287 212 L HA 0.468 4.807 4.340 -0.001 0.000 0.287 212 L C -1.945 174.847 176.870 -0.130 0.000 1.022 212 L CA -0.447 54.213 54.840 -0.299 0.000 0.814 212 L CB 1.089 42.907 42.059 -0.402 0.000 1.217 212 L HN 0.688 nan 8.230 nan 0.000 0.420 213 Y N 4.301 124.468 120.300 -0.221 0.000 2.328 213 Y HA 0.583 5.133 4.550 -0.001 0.000 0.336 213 Y C -0.849 174.948 175.900 -0.171 0.000 0.960 213 Y CA -0.385 57.620 58.100 -0.158 0.000 1.134 213 Y CB 1.235 39.590 38.460 -0.174 0.000 1.166 213 Y HN 0.689 nan 8.280 nan 0.000 0.464 214 Q N 5.789 125.326 119.800 -0.438 0.000 2.340 214 Q HA 0.320 4.660 4.340 -0.001 0.000 0.268 214 Q C 0.627 176.364 176.000 -0.439 0.000 1.031 214 Q CA -0.956 54.634 55.803 -0.355 0.000 0.804 214 Q CB 2.083 30.717 28.738 -0.174 0.000 1.286 214 Q HN 0.889 nan 8.270 nan 0.000 0.448 215 R N 0.119 120.493 120.500 -0.210 0.000 2.241 215 R HA -0.021 4.318 4.340 -0.001 0.000 0.224 215 R C 0.193 176.530 176.300 0.061 0.000 1.101 215 R CA 0.987 57.099 56.100 0.021 0.000 0.995 215 R CB 0.089 30.467 30.300 0.129 0.000 0.870 215 R HN 0.440 nan 8.270 nan 0.000 0.463 216 S N -1.269 114.467 115.700 0.059 0.000 2.537 216 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 216 S C -0.708 174.000 174.600 0.180 0.000 1.148 216 S CA -0.467 57.855 58.200 0.204 0.000 0.868 216 S CB 2.118 65.530 63.200 0.353 0.000 1.115 216 S HN 0.276 nan 8.310 nan 0.000 0.461 217 G N 0.683 109.517 108.800 0.056 0.000 2.723 217 G HA2 0.497 4.457 3.960 -0.001 0.000 0.295 217 G HA3 0.497 4.457 3.960 -0.001 0.000 0.295 217 G C -1.569 173.102 174.900 -0.382 0.000 1.464 217 G CA -0.574 44.499 45.100 -0.044 0.000 1.012 217 G HN 0.708 nan 8.290 nan 0.000 0.522 218 D N 3.708 124.035 120.400 -0.121 0.000 2.416 218 D HA 0.068 4.707 4.640 -0.001 0.000 0.240 218 D C 1.754 178.095 176.300 0.069 0.000 1.250 218 D CA -0.542 53.432 54.000 -0.045 0.000 0.967 218 D CB 0.634 41.621 40.800 0.312 0.000 1.059 218 D HN 0.129 nan 8.370 nan 0.000 0.512 219 M N 2.397 121.991 119.600 -0.010 0.000 2.195 219 M HA -0.071 4.408 4.480 -0.001 0.000 0.260 219 M C 1.908 178.392 176.300 0.306 0.000 1.066 219 M CA 1.169 56.560 55.300 0.151 0.000 1.089 219 M CB -1.084 31.544 32.600 0.046 0.000 1.377 219 M HN 0.466 nan 8.290 nan 0.000 0.411 220 G N -0.739 108.244 108.800 0.306 0.000 2.408 220 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.213 220 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.213 220 G C 1.681 176.687 174.900 0.176 0.000 1.177 220 G CA 0.144 45.410 45.100 0.277 0.000 0.802 220 G HN 0.372 nan 8.290 nan 0.000 0.533 221 L N -0.118 121.216 121.223 0.185 0.000 2.262 221 L HA 0.257 4.596 4.340 -0.001 0.000 0.197 221 L C 3.059 180.021 176.870 0.153 0.000 1.073 221 L CA 0.827 55.736 54.840 0.115 0.000 0.800 221 L CB -0.266 41.847 42.059 0.090 0.000 0.987 221 L HN 0.292 nan 8.230 nan 0.000 0.470 222 G N -0.493 108.422 108.800 0.192 0.000 2.394 222 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.214 222 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.214 222 G C 1.548 176.631 174.900 0.305 0.000 1.176 222 G CA 0.799 46.036 45.100 0.228 0.000 0.786 222 G HN 0.115 nan 8.290 nan 0.000 0.533 223 V N 2.158 122.245 119.914 0.289 0.000 2.252 223 V HA -0.143 3.976 4.120 -0.001 0.000 0.249 223 V C 0.384 176.613 176.094 0.225 0.000 1.056 223 V CA 2.416 64.915 62.300 0.331 0.000 1.022 223 V CB -1.221 30.799 31.823 0.328 0.000 0.641 223 V HN 0.283 nan 8.190 nan 0.000 0.445 224 P HA -0.173 nan 4.420 nan 0.000 0.216 224 P C 1.686 179.030 177.300 0.073 0.000 1.150 224 P CA 1.480 64.542 63.100 -0.063 0.000 0.837 224 P CB -0.107 31.519 31.700 -0.124 0.000 0.786 225 F N 0.412 120.387 119.950 0.042 0.000 2.146 225 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 225 F C 1.773 177.599 175.800 0.044 0.000 1.096 225 F CA 1.627 59.660 58.000 0.055 0.000 1.275 225 F CB -0.742 38.307 39.000 0.082 0.000 1.008 225 F HN -0.139 nan 8.300 nan 0.000 0.480 226 N N 0.341 119.220 118.700 0.300 0.000 2.244 226 N HA -0.129 4.611 4.740 -0.001 0.000 0.183 226 N C 1.949 177.468 175.510 0.015 0.000 1.016 226 N CA 1.238 54.431 53.050 0.237 0.000 0.866 226 N CB -0.096 38.629 38.487 0.395 0.000 0.980 226 N HN 0.289 nan 8.380 nan 0.000 0.430 227 I N 1.099 121.647 120.570 -0.037 0.000 2.226 227 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 227 I C 2.417 178.238 176.117 -0.494 0.000 1.100 227 I CA 0.916 62.079 61.300 -0.228 0.000 1.374 227 I CB -0.272 37.605 38.000 -0.205 0.000 1.057 227 I HN 0.177 nan 8.210 nan 0.000 0.413 228 A N -0.631 121.989 122.820 -0.333 0.000 1.968 228 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 228 A C 2.448 179.928 177.584 -0.173 0.000 1.169 228 A CA 1.850 53.750 52.037 -0.228 0.000 0.638 228 A CB -0.592 18.403 19.000 -0.008 0.000 0.812 228 A HN 0.385 nan 8.150 nan 0.000 0.446 229 S N -1.483 114.009 115.700 -0.347 0.000 2.348 229 S HA -0.162 4.308 4.470 -0.001 0.000 0.221 229 S C 1.891 176.246 174.600 -0.409 0.000 1.033 229 S CA 1.590 59.543 58.200 -0.411 0.000 1.010 229 S CB -0.500 62.446 63.200 -0.422 0.000 0.891 229 S HN 0.604 nan 8.310 nan 0.000 0.442 230 Y N 1.493 121.590 120.300 -0.339 0.000 2.373 230 Y HA 0.209 4.759 4.550 -0.001 0.000 0.293 230 Y C 2.580 178.191 175.900 -0.481 0.000 1.129 230 Y CA 0.588 58.460 58.100 -0.381 0.000 1.226 230 Y CB -0.618 37.548 38.460 -0.490 0.000 1.000 230 Y HN 0.373 nan 8.280 nan 0.000 0.549 231 A N -0.301 122.166 122.820 -0.588 0.000 1.930 231 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 231 A C 2.121 179.778 177.584 0.122 0.000 1.175 231 A CA 1.470 53.262 52.037 -0.408 0.000 0.627 231 A CB -0.885 17.593 19.000 -0.870 0.000 0.815 231 A HN 0.414 nan 8.150 nan 0.000 0.443 232 L N -0.716 120.624 121.223 0.194 0.000 2.056 232 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 232 L C 2.162 179.090 176.870 0.097 0.000 1.078 232 L CA 1.912 56.894 54.840 0.236 0.000 0.749 232 L CB -0.684 41.366 42.059 -0.014 0.000 0.901 232 L HN 0.318 nan 8.230 nan 0.000 0.433 233 L N -0.732 120.511 121.223 0.033 0.000 2.046 233 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 233 L C 2.282 179.257 176.870 0.174 0.000 1.077 233 L CA 2.453 57.339 54.840 0.076 0.000 0.747 233 L CB -1.195 40.926 42.059 0.103 0.000 0.896 233 L HN 0.351 nan 8.230 nan 0.000 0.432 234 T N -1.527 113.183 114.554 0.260 0.000 2.746 234 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 234 T C 1.718 176.543 174.700 0.208 0.000 1.039 234 T CA 1.864 64.143 62.100 0.297 0.000 1.142 234 T CB -0.520 68.528 68.868 0.300 0.000 0.866 234 T HN 0.361 nan 8.240 nan 0.000 0.444 235 Y N 1.095 121.483 120.300 0.147 0.000 2.181 235 Y HA -0.091 4.458 4.550 -0.001 0.000 0.288 235 Y C 2.529 178.515 175.900 0.143 0.000 1.146 235 Y CA 1.269 59.465 58.100 0.160 0.000 1.164 235 Y CB -0.351 38.226 38.460 0.195 0.000 0.982 235 Y HN 0.164 nan 8.280 nan 0.000 0.515 236 M N -0.874 118.849 119.600 0.205 0.000 2.077 236 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 236 M C 2.073 178.532 176.300 0.265 0.000 1.070 236 M CA 1.745 57.097 55.300 0.087 0.000 1.125 236 M CB -0.497 32.019 32.600 -0.140 0.000 1.339 236 M HN 0.214 nan 8.290 nan 0.000 0.409 237 I N 0.286 120.938 120.570 0.137 0.000 2.226 237 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 237 I C 2.732 178.889 176.117 0.067 0.000 1.100 237 I CA 1.186 62.515 61.300 0.049 0.000 1.374 237 I CB -0.614 37.281 38.000 -0.175 0.000 1.057 237 I HN 0.269 nan 8.210 nan 0.000 0.413 238 A N 0.065 122.933 122.820 0.079 0.000 1.933 238 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 238 A C 2.353 179.997 177.584 0.100 0.000 1.175 238 A CA 1.767 53.835 52.037 0.051 0.000 0.628 238 A CB -1.021 17.978 19.000 -0.001 0.000 0.814 238 A HN 0.528 nan 8.150 nan 0.000 0.444 239 H N 0.887 120.023 119.070 0.111 0.000 2.353 239 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 239 H C 1.885 177.292 175.328 0.132 0.000 1.090 239 H CA 1.926 58.069 56.048 0.159 0.000 1.327 239 H CB -0.158 29.787 29.762 0.304 0.000 1.383 239 H HN 0.614 nan 8.280 nan 0.000 0.508 240 I N -0.147 120.579 120.570 0.261 0.000 2.876 240 I HA -0.018 4.151 4.170 -0.001 0.000 0.264 240 I C 1.708 177.828 176.117 0.005 0.000 1.204 240 I CA 1.300 62.671 61.300 0.117 0.000 1.485 240 I CB -0.241 37.858 38.000 0.164 0.000 1.103 240 I HN 0.106 nan 8.210 nan 0.000 0.446 241 T N -2.181 112.374 114.554 0.002 0.000 3.122 241 T HA 0.418 4.767 4.350 -0.001 0.000 0.250 241 T C 1.496 176.170 174.700 -0.045 0.000 1.067 241 T CA 0.215 62.297 62.100 -0.030 0.000 0.966 241 T CB 0.041 68.887 68.868 -0.037 0.000 1.002 241 T HN 0.656 nan 8.240 nan 0.000 0.542 242 G N 1.356 110.117 108.800 -0.065 0.000 2.225 242 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.267 242 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.267 242 G C -0.126 174.744 174.900 -0.049 0.000 1.024 242 G CA 0.533 45.587 45.100 -0.076 0.000 0.784 242 G HN 0.643 nan 8.290 nan 0.000 0.507 243 L N -1.494 119.709 121.223 -0.034 0.000 2.304 243 L HA 0.672 5.011 4.340 -0.001 0.000 0.268 243 L C 0.613 177.467 176.870 -0.027 0.000 1.010 243 L CA -1.228 53.597 54.840 -0.025 0.000 0.813 243 L CB 1.321 43.370 42.059 -0.017 0.000 1.315 243 L HN -0.025 nan 8.230 nan 0.000 0.445 244 K N 0.966 121.349 120.400 -0.028 0.000 2.159 244 K HA 0.407 4.727 4.320 -0.001 0.000 0.266 244 K C -2.496 174.060 176.600 -0.074 0.000 0.975 244 K CA -1.715 54.543 56.287 -0.050 0.000 0.865 244 K CB 1.256 33.741 32.500 -0.026 0.000 1.087 244 K HN 0.169 nan 8.250 nan 0.000 0.446 245 P HA -0.040 nan 4.420 nan 0.000 0.268 245 P C -0.122 177.140 177.300 -0.064 0.000 1.205 245 P CA 0.155 63.137 63.100 -0.196 0.000 0.771 245 P CB 1.085 32.432 31.700 -0.587 0.000 0.858 246 G N 2.092 110.902 108.800 0.015 0.000 2.529 246 G HA2 0.146 4.106 3.960 -0.001 0.000 0.220 246 G HA3 0.146 4.106 3.960 -0.001 0.000 0.220 246 G C -0.507 174.430 174.900 0.062 0.000 1.976 246 G CA 0.195 45.324 45.100 0.048 0.000 0.789 246 G HN 0.393 nan 8.290 nan 0.000 0.695 247 D N -0.924 119.522 120.400 0.077 0.000 2.527 247 D HA 0.516 5.155 4.640 -0.001 0.000 0.233 247 D C -1.758 174.626 176.300 0.141 0.000 1.063 247 D CA -0.396 53.650 54.000 0.078 0.000 0.880 247 D CB 2.726 43.527 40.800 0.001 0.000 1.457 247 D HN 0.060 nan 8.370 nan 0.000 0.475 248 F N 1.812 121.775 119.950 0.022 0.000 2.477 248 F HA 0.527 5.054 4.527 -0.001 0.000 0.335 248 F C -1.397 174.432 175.800 0.048 0.000 1.130 248 F CA -0.857 57.154 58.000 0.018 0.000 0.948 248 F CB 0.586 39.597 39.000 0.018 0.000 1.154 248 F HN 0.097 nan 8.300 nan 0.000 0.439 249 I N 6.030 126.138 120.570 -0.769 0.000 2.378 249 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 249 I C -0.664 174.926 176.117 -0.879 0.000 0.992 249 I CA -0.362 60.565 61.300 -0.621 0.000 1.154 249 I CB 1.550 39.337 38.000 -0.355 0.000 1.315 249 I HN 0.608 nan 8.210 nan 0.000 0.448 250 H N 4.614 123.282 119.070 -0.671 0.000 2.551 250 H HA 0.573 5.129 4.556 -0.001 0.000 0.321 250 H C -1.046 174.131 175.328 -0.251 0.000 1.028 250 H CA -0.489 55.295 56.048 -0.441 0.000 1.215 250 H CB 0.948 30.643 29.762 -0.112 0.000 1.414 250 H HN 0.585 nan 8.280 nan 0.000 0.480 251 T N 5.624 120.142 114.554 -0.061 0.000 2.856 251 T HA 0.372 4.722 4.350 -0.001 0.000 0.283 251 T C -1.051 173.401 174.700 -0.413 0.000 1.008 251 T CA -0.662 61.306 62.100 -0.219 0.000 0.997 251 T CB 1.380 70.174 68.868 -0.124 0.000 0.992 251 T HN 0.231 nan 8.240 nan 0.000 0.454 252 L N 1.473 122.416 121.223 -0.465 0.000 2.371 252 L HA 0.740 5.080 4.340 -0.001 0.000 0.262 252 L C 0.941 177.516 176.870 -0.492 0.000 1.006 252 L CA -0.157 54.381 54.840 -0.504 0.000 0.818 252 L CB 1.845 43.698 42.059 -0.343 0.000 1.354 252 L HN 0.802 nan 8.230 nan 0.000 0.415 253 G N -0.055 108.505 108.800 -0.401 0.000 2.672 253 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.200 253 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.200 253 G C -0.239 174.749 174.900 0.148 0.000 1.819 253 G CA 0.008 45.036 45.100 -0.120 0.000 0.902 253 G HN 0.562 nan 8.290 nan 0.000 0.512 254 D N 1.937 122.532 120.400 0.324 0.000 2.367 254 D HA 0.421 5.060 4.640 -0.001 0.000 0.255 254 D C 0.116 176.545 176.300 0.215 0.000 1.300 254 D CA -0.173 54.018 54.000 0.318 0.000 0.959 254 D CB 0.277 41.236 40.800 0.264 0.000 1.064 254 D HN 0.294 nan 8.370 nan 0.000 0.509 255 A N 5.579 128.459 122.820 0.099 0.000 2.276 255 A HA 0.450 4.769 4.320 -0.001 0.000 0.300 255 A C -0.088 177.498 177.584 0.003 0.000 1.235 255 A CA -0.506 51.511 52.037 -0.034 0.000 0.867 255 A CB 0.324 19.287 19.000 -0.062 0.000 1.137 255 A HN 0.733 nan 8.150 nan 0.000 0.527 256 H N 0.578 119.639 119.070 -0.015 0.000 2.928 256 H HA 0.710 5.266 4.556 -0.001 0.000 0.371 256 H C -1.761 173.526 175.328 -0.069 0.000 1.186 256 H CA -1.229 54.770 56.048 -0.081 0.000 1.134 256 H CB 1.403 31.056 29.762 -0.182 0.000 1.824 256 H HN 0.413 nan 8.280 nan 0.000 0.554 257 I N 2.243 122.824 120.570 0.018 0.000 2.418 257 I HA 0.157 4.327 4.170 -0.001 0.000 0.287 257 I C -0.798 175.288 176.117 -0.052 0.000 1.008 257 I CA -0.818 60.508 61.300 0.044 0.000 1.104 257 I CB 1.350 39.378 38.000 0.046 0.000 1.264 257 I HN 0.438 nan 8.210 nan 0.000 0.438 258 Y N 5.403 125.694 120.300 -0.016 0.000 2.425 258 Y HA 0.006 4.556 4.550 -0.000 0.000 0.331 258 Y C 1.149 176.944 175.900 -0.176 0.000 1.157 258 Y CA -0.195 57.787 58.100 -0.198 0.000 1.372 258 Y CB 0.703 38.853 38.460 -0.517 0.000 1.253 258 Y HN 0.497 nan 8.280 nan 0.000 0.536 259 L N 2.593 123.825 121.223 0.014 0.000 2.064 259 L HA -0.359 3.981 4.340 -0.001 0.000 0.216 259 L C 2.020 178.917 176.870 0.046 0.000 1.077 259 L CA 1.822 56.675 54.840 0.022 0.000 0.766 259 L CB -0.782 41.288 42.059 0.019 0.000 0.890 259 L HN 0.761 nan 8.230 nan 0.000 0.435 260 N N -1.889 116.833 118.700 0.038 0.000 2.521 260 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 260 N C 1.246 176.907 175.510 0.251 0.000 1.146 260 N CA 0.709 53.819 53.050 0.099 0.000 0.893 260 N CB -0.476 38.061 38.487 0.083 0.000 0.975 260 N HN 0.610 nan 8.380 nan 0.000 0.451 261 H N -0.313 118.822 119.070 0.108 0.000 2.740 261 H HA 0.320 4.875 4.556 -0.001 0.000 0.265 261 H C 1.738 177.110 175.328 0.072 0.000 0.978 261 H CA -0.436 55.672 56.048 0.099 0.000 1.198 261 H CB 0.719 30.567 29.762 0.143 0.000 1.467 261 H HN 0.051 nan 8.280 nan 0.000 0.511 262 I N 1.151 121.825 120.570 0.174 0.000 2.118 262 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 262 I C 2.500 178.660 176.117 0.073 0.000 1.070 262 I CA 1.445 62.803 61.300 0.097 0.000 1.327 262 I CB -0.029 38.005 38.000 0.057 0.000 1.034 262 I HN 0.220 nan 8.210 nan 0.000 0.405 263 E N 0.764 121.006 120.200 0.071 0.000 2.047 263 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 263 E C -0.453 176.176 176.600 0.048 0.000 0.987 263 E CA 1.541 57.970 56.400 0.049 0.000 0.799 263 E CB -1.182 28.545 29.700 0.044 0.000 0.752 263 E HN 0.297 nan 8.360 nan 0.000 0.449 264 P HA -0.110 nan 4.420 nan 0.000 0.218 264 P C 1.143 178.470 177.300 0.045 0.000 1.149 264 P CA 1.066 64.193 63.100 0.044 0.000 0.817 264 P CB 0.034 31.757 31.700 0.037 0.000 0.785 265 L N -0.839 120.420 121.223 0.061 0.000 2.109 265 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 265 L C 2.292 179.178 176.870 0.026 0.000 1.086 265 L CA 1.401 56.273 54.840 0.054 0.000 0.760 265 L CB -0.634 41.464 42.059 0.065 0.000 0.910 265 L HN -0.095 nan 8.230 nan 0.000 0.437 266 K N 0.236 120.650 120.400 0.023 0.000 2.152 266 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 266 K C 2.003 178.606 176.600 0.005 0.000 1.048 266 K CA 1.336 57.628 56.287 0.009 0.000 0.933 266 K CB -0.118 32.389 32.500 0.012 0.000 0.721 266 K HN 0.289 nan 8.250 nan 0.000 0.447 267 I N 0.460 121.036 120.570 0.011 0.000 2.333 267 I HA -0.235 3.934 4.170 -0.001 0.000 0.246 267 I C 2.691 178.804 176.117 -0.007 0.000 1.106 267 I CA 0.905 62.208 61.300 0.005 0.000 1.411 267 I CB -0.152 37.856 38.000 0.013 0.000 1.082 267 I HN 0.241 nan 8.210 nan 0.000 0.420 268 Q N 1.279 121.081 119.800 0.003 0.000 2.170 268 Q HA -0.194 4.145 4.340 -0.001 0.000 0.203 268 Q C 2.324 178.304 176.000 -0.033 0.000 0.976 268 Q CA 1.404 57.202 55.803 -0.009 0.000 0.858 268 Q CB -0.010 28.755 28.738 0.046 0.000 0.907 268 Q HN 0.514 nan 8.270 nan 0.000 0.433 269 L N 0.325 121.537 121.223 -0.019 0.000 2.265 269 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 269 L C 2.064 178.909 176.870 -0.042 0.000 1.117 269 L CA 1.102 55.924 54.840 -0.029 0.000 0.782 269 L CB -0.160 41.884 42.059 -0.025 0.000 0.914 269 L HN 0.329 nan 8.230 nan 0.000 0.441 270 Q N -0.468 119.307 119.800 -0.042 0.000 2.472 270 Q HA 0.025 4.364 4.340 -0.001 0.000 0.208 270 Q C 0.218 176.179 176.000 -0.065 0.000 0.958 270 Q CA 0.255 56.035 55.803 -0.039 0.000 0.932 270 Q CB 0.202 28.928 28.738 -0.021 0.000 1.007 270 Q HN 0.447 nan 8.270 nan 0.000 0.508 271 R N 1.063 121.483 120.500 -0.133 0.000 2.457 271 R HA 0.244 4.583 4.340 -0.001 0.000 0.284 271 R C -0.327 175.833 176.300 -0.233 0.000 1.024 271 R CA -0.295 55.641 56.100 -0.274 0.000 1.025 271 R CB 0.923 30.850 30.300 -0.621 0.000 1.063 271 R HN 0.053 nan 8.270 nan 0.000 0.493 272 E N 3.613 123.722 120.200 -0.150 0.000 2.156 272 E HA 0.260 4.609 4.350 -0.001 0.000 0.279 272 E C -2.287 174.289 176.600 -0.041 0.000 0.965 272 E CA -2.320 54.041 56.400 -0.065 0.000 0.789 272 E CB 1.143 30.848 29.700 0.007 0.000 1.098 272 E HN 0.203 nan 8.360 nan 0.000 0.397 273 P HA 0.029 nan 4.420 nan 0.000 0.267 273 P C -1.085 176.099 177.300 -0.193 0.000 1.200 273 P CA 0.009 62.912 63.100 -0.327 0.000 0.772 273 P CB 0.565 31.754 31.700 -0.851 0.000 0.855 274 R N 3.140 123.582 120.500 -0.097 0.000 2.787 274 R HA 0.521 4.861 4.340 -0.001 0.000 0.271 274 R C -2.324 174.048 176.300 0.119 0.000 0.993 274 R CA -2.263 53.852 56.100 0.024 0.000 0.993 274 R CB -0.421 29.901 30.300 0.036 0.000 1.155 274 R HN 0.287 nan 8.270 nan 0.000 0.486 275 P HA -0.100 nan 4.420 nan 0.000 0.261 275 P C -0.588 176.839 177.300 0.212 0.000 1.173 275 P CA 0.468 63.656 63.100 0.145 0.000 0.760 275 P CB 0.227 31.989 31.700 0.104 0.000 0.783 276 F N 5.259 125.319 119.950 0.185 0.000 2.589 276 F HA 0.080 4.607 4.527 -0.001 0.000 0.352 276 F C -0.932 174.937 175.800 0.115 0.000 1.168 276 F CA -1.225 56.871 58.000 0.159 0.000 1.353 276 F CB -0.832 38.199 39.000 0.053 0.000 1.116 276 F HN 0.340 nan 8.300 nan 0.000 0.608 277 P HA 0.236 nan 4.420 nan 0.000 0.302 277 P C -1.383 175.963 177.300 0.076 0.000 1.307 277 P CA -0.524 62.668 63.100 0.153 0.000 0.754 277 P CB 1.131 32.868 31.700 0.062 0.000 1.298 278 K N -0.698 119.693 120.400 -0.015 0.000 2.318 278 K HA 0.557 4.876 4.320 -0.001 0.000 0.249 278 K C -0.881 175.600 176.600 -0.198 0.000 0.942 278 K CA -0.912 55.356 56.287 -0.031 0.000 0.808 278 K CB 1.546 34.057 32.500 0.017 0.000 1.189 278 K HN 0.238 nan 8.250 nan 0.000 0.428 279 L N 2.046 123.108 121.223 -0.268 0.000 2.317 279 L HA 0.480 4.819 4.340 -0.001 0.000 0.281 279 L C -1.021 175.746 176.870 -0.171 0.000 1.024 279 L CA -0.084 54.477 54.840 -0.466 0.000 0.810 279 L CB 1.223 42.689 42.059 -0.989 0.000 1.240 279 L HN 0.518 nan 8.230 nan 0.000 0.427 280 R N 5.411 125.845 120.500 -0.109 0.000 2.621 280 R HA 0.586 4.925 4.340 -0.001 0.000 0.292 280 R C -1.225 175.061 176.300 -0.022 0.000 0.969 280 R CA -0.727 55.368 56.100 -0.008 0.000 0.887 280 R CB 1.984 32.278 30.300 -0.010 0.000 1.180 280 R HN 0.640 nan 8.270 nan 0.000 0.450 281 I N 5.465 126.029 120.570 -0.010 0.000 2.347 281 I HA 0.097 4.267 4.170 -0.001 0.000 0.283 281 I C 0.452 176.528 176.117 -0.069 0.000 1.058 281 I CA -0.542 60.666 61.300 -0.152 0.000 1.202 281 I CB 0.979 38.869 38.000 -0.182 0.000 1.386 281 I HN 0.429 nan 8.210 nan 0.000 0.475 282 L N 4.218 125.387 121.223 -0.089 0.000 2.777 282 L HA 0.391 4.730 4.340 -0.001 0.000 0.244 282 L C 0.516 177.367 176.870 -0.033 0.000 1.235 282 L CA 0.506 55.324 54.840 -0.037 0.000 1.062 282 L CB -1.020 41.020 42.059 -0.032 0.000 1.340 282 L HN 0.477 nan 8.230 nan 0.000 0.439 283 R N 0.599 121.081 120.500 -0.030 0.000 2.604 283 R HA 0.265 4.604 4.340 -0.001 0.000 0.261 283 R C -1.212 175.128 176.300 0.066 0.000 1.080 283 R CA -0.668 55.425 56.100 -0.012 0.000 0.917 283 R CB 1.754 32.016 30.300 -0.062 0.000 1.252 283 R HN -0.019 nan 8.270 nan 0.000 0.456 284 K N 3.885 124.331 120.400 0.077 0.000 2.273 284 K HA 0.222 4.542 4.320 -0.001 0.000 0.287 284 K C -1.016 175.634 176.600 0.082 0.000 1.089 284 K CA -0.089 56.279 56.287 0.135 0.000 0.909 284 K CB 0.433 32.957 32.500 0.039 0.000 1.123 284 K HN 0.340 nan 8.250 nan 0.000 0.473 285 V N 4.313 124.366 119.914 0.232 0.000 2.630 285 V HA 0.276 4.396 4.120 -0.001 0.000 0.305 285 V C 0.896 176.952 176.094 -0.064 0.000 1.046 285 V CA -0.472 61.759 62.300 -0.116 0.000 0.934 285 V CB 1.691 33.060 31.823 -0.757 0.000 1.003 285 V HN 0.782 nan 8.190 nan 0.000 0.451 286 E N 1.231 121.345 120.200 -0.144 0.000 2.453 286 E HA 0.216 4.566 4.350 -0.001 0.000 0.211 286 E C -0.188 176.358 176.600 -0.090 0.000 0.897 286 E CA -0.032 56.313 56.400 -0.090 0.000 1.063 286 E CB 0.743 30.402 29.700 -0.068 0.000 1.080 286 E HN 0.418 nan 8.360 nan 0.000 0.512 287 K N 1.150 121.466 120.400 -0.140 0.000 2.376 287 K HA 0.206 4.526 4.320 -0.001 0.000 0.257 287 K C 0.483 177.023 176.600 -0.101 0.000 0.939 287 K CA -0.420 55.816 56.287 -0.085 0.000 0.809 287 K CB 2.541 35.007 32.500 -0.058 0.000 1.121 287 K HN -0.057 nan 8.250 nan 0.000 0.425 288 I N 2.059 122.647 120.570 0.030 0.000 2.399 288 I HA -0.280 3.889 4.170 -0.001 0.000 0.254 288 I C 1.061 177.299 176.117 0.202 0.000 1.146 288 I CA 1.903 63.319 61.300 0.193 0.000 1.412 288 I CB 0.069 38.173 38.000 0.174 0.000 1.076 288 I HN 0.563 nan 8.210 nan 0.000 0.432 289 D N 0.131 120.587 120.400 0.092 0.000 2.347 289 D HA -0.087 4.553 4.640 -0.001 0.000 0.215 289 D C 0.991 177.330 176.300 0.066 0.000 0.976 289 D CA 0.666 54.723 54.000 0.095 0.000 0.884 289 D CB -0.075 40.763 40.800 0.063 0.000 0.915 289 D HN 0.451 nan 8.370 nan 0.000 0.526 290 D N -0.207 120.179 120.400 -0.023 0.000 2.340 290 D HA 0.003 4.643 4.640 -0.001 0.000 0.220 290 D C 0.275 176.536 176.300 -0.066 0.000 1.039 290 D CA -0.041 53.915 54.000 -0.074 0.000 0.866 290 D CB -0.059 40.647 40.800 -0.157 0.000 0.913 290 D HN 0.073 nan 8.370 nan 0.000 0.523 291 F N 1.669 121.662 119.950 0.073 0.000 2.484 291 F HA 0.207 4.734 4.527 -0.001 0.000 0.360 291 F C 1.103 176.980 175.800 0.128 0.000 1.101 291 F CA 0.033 58.095 58.000 0.103 0.000 1.251 291 F CB 0.631 39.776 39.000 0.241 0.000 1.132 291 F HN -0.457 nan 8.300 nan 0.000 0.570 292 K N 1.649 122.259 120.400 0.350 0.000 2.385 292 K HA 0.616 4.936 4.320 -0.001 0.000 0.248 292 K C 0.524 177.301 176.600 0.294 0.000 0.955 292 K CA -0.701 55.725 56.287 0.231 0.000 0.816 292 K CB 1.921 34.492 32.500 0.117 0.000 1.250 292 K HN 0.544 nan 8.250 nan 0.000 0.434 293 A N 1.709 124.648 122.820 0.198 0.000 1.948 293 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 293 A C 1.260 178.974 177.584 0.217 0.000 1.177 293 A CA 1.821 53.965 52.037 0.178 0.000 0.636 293 A CB -0.489 18.529 19.000 0.030 0.000 0.815 293 A HN 0.807 nan 8.150 nan 0.000 0.449 294 E N 0.527 120.803 120.200 0.127 0.000 2.516 294 E HA -0.026 4.324 4.350 -0.001 0.000 0.199 294 E C 0.698 177.316 176.600 0.029 0.000 1.069 294 E CA 0.755 57.201 56.400 0.078 0.000 0.876 294 E CB -0.150 29.577 29.700 0.044 0.000 0.843 294 E HN 0.556 nan 8.360 nan 0.000 0.530 295 D N -0.465 119.923 120.400 -0.021 0.000 2.323 295 D HA 0.008 4.647 4.640 -0.001 0.000 0.209 295 D C -0.267 175.733 176.300 -0.501 0.000 0.973 295 D CA 0.459 54.283 54.000 -0.294 0.000 0.874 295 D CB 0.162 40.699 40.800 -0.440 0.000 0.930 295 D HN 0.140 nan 8.370 nan 0.000 0.521 296 F N 0.484 120.432 119.950 -0.004 0.000 2.458 296 F HA 0.432 4.959 4.527 -0.001 0.000 0.330 296 F C 0.451 176.244 175.800 -0.012 0.000 1.082 296 F CA -0.964 57.019 58.000 -0.028 0.000 0.995 296 F CB 1.547 40.532 39.000 -0.025 0.000 1.170 296 F HN -0.406 nan 8.300 nan 0.000 0.478 297 Q N 3.337 123.191 119.800 0.089 0.000 2.295 297 Q HA 0.370 4.710 4.340 -0.001 0.000 0.259 297 Q C -1.636 174.271 176.000 -0.155 0.000 0.966 297 Q CA -0.528 55.272 55.803 -0.004 0.000 0.763 297 Q CB 1.413 30.144 28.738 -0.012 0.000 1.283 297 Q HN 0.560 nan 8.270 nan 0.000 0.445 298 I N 3.459 123.856 120.570 -0.288 0.000 2.471 298 I HA 0.193 4.362 4.170 -0.001 0.000 0.286 298 I C 0.123 176.098 176.117 -0.238 0.000 1.079 298 I CA 0.439 61.439 61.300 -0.500 0.000 1.398 298 I CB 1.005 38.459 38.000 -0.910 0.000 1.403 298 I HN 0.713 nan 8.210 nan 0.000 0.530 299 E N 3.251 123.346 120.200 -0.175 0.000 2.212 299 E HA 0.515 4.865 4.350 -0.001 0.000 0.268 299 E C 0.415 177.012 176.600 -0.004 0.000 0.902 299 E CA -0.559 55.804 56.400 -0.061 0.000 0.779 299 E CB 1.818 31.495 29.700 -0.040 0.000 1.172 299 E HN 0.794 nan 8.360 nan 0.000 0.409 300 G N 2.197 111.017 108.800 0.034 0.000 2.221 300 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.265 300 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.265 300 G C -0.691 174.291 174.900 0.137 0.000 1.041 300 G CA 0.248 45.389 45.100 0.067 0.000 0.807 300 G HN 0.448 nan 8.290 nan 0.000 0.502 301 Y N 2.074 122.354 120.300 -0.034 0.000 2.594 301 Y HA 0.495 5.045 4.550 -0.001 0.000 0.342 301 Y C 0.194 176.093 175.900 -0.003 0.000 1.010 301 Y CA -2.094 55.994 58.100 -0.020 0.000 1.270 301 Y CB 0.313 38.726 38.460 -0.079 0.000 1.125 301 Y HN 0.335 nan 8.280 nan 0.000 0.513 302 N N 7.969 126.551 118.700 -0.197 0.000 2.776 302 N HA 0.289 5.028 4.740 -0.001 0.000 0.245 302 N C -3.422 171.888 175.510 -0.333 0.000 1.121 302 N CA -1.541 51.344 53.050 -0.276 0.000 0.852 302 N CB 1.675 40.083 38.487 -0.133 0.000 1.142 302 N HN 0.325 nan 8.380 nan 0.000 0.514 303 P HA 0.285 nan 4.420 nan 0.000 0.279 303 P C -0.347 176.852 177.300 -0.168 0.000 1.276 303 P CA -0.168 62.745 63.100 -0.311 0.000 0.801 303 P CB 1.231 32.652 31.700 -0.464 0.000 1.127 304 H N -0.499 118.517 119.070 -0.091 0.000 2.581 304 H HA 0.284 4.839 4.556 -0.001 0.000 0.369 304 H C -1.660 173.643 175.328 -0.042 0.000 1.351 304 H CA -0.732 55.285 56.048 -0.052 0.000 1.434 304 H CB -1.171 28.577 29.762 -0.022 0.000 1.558 304 H HN 0.313 nan 8.280 nan 0.000 0.608 305 P HA -0.010 nan 4.420 nan 0.000 0.269 305 P C -0.403 176.933 177.300 0.060 0.000 1.215 305 P CA 0.056 63.185 63.100 0.048 0.000 0.780 305 P CB 0.385 32.108 31.700 0.038 0.000 0.898 306 T N 2.481 117.060 114.554 0.041 0.000 2.939 306 T HA 0.127 4.477 4.350 -0.001 0.000 0.319 306 T C 0.462 175.182 174.700 0.033 0.000 1.082 306 T CA 0.691 62.817 62.100 0.043 0.000 1.133 306 T CB -0.364 68.516 68.868 0.020 0.000 1.019 306 T HN 0.192 nan 8.240 nan 0.000 0.548 307 I N 3.475 124.065 120.570 0.033 0.000 2.439 307 I HA 0.269 4.439 4.170 -0.001 0.000 0.285 307 I C 0.004 176.117 176.117 -0.007 0.000 1.021 307 I CA -1.094 60.217 61.300 0.018 0.000 1.091 307 I CB 1.490 39.508 38.000 0.029 0.000 1.242 307 I HN 0.265 nan 8.210 nan 0.000 0.439 308 K N 7.212 127.600 120.400 -0.021 0.000 2.276 308 K HA 0.487 4.806 4.320 -0.001 0.000 0.283 308 K C -0.514 176.044 176.600 -0.071 0.000 1.044 308 K CA -0.224 56.037 56.287 -0.043 0.000 0.944 308 K CB 1.172 33.650 32.500 -0.036 0.000 1.012 308 K HN 0.494 nan 8.250 nan 0.000 0.472 309 M N 2.887 122.411 119.600 -0.127 0.000 2.125 309 M HA 0.254 4.734 4.480 -0.001 0.000 0.321 309 M C 0.352 176.576 176.300 -0.126 0.000 0.983 309 M CA -0.518 54.610 55.300 -0.287 0.000 0.934 309 M CB 1.375 33.633 32.600 -0.571 0.000 1.542 309 M HN 0.465 nan 8.290 nan 0.000 0.424 310 E N 0.000 120.232 120.200 0.053 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.475 56.400 0.125 0.000 0.976 310 E CB 0.000 29.780 29.700 0.133 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440