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 1k0b_1_C DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELDTENA AAYSAGTTPM SQSRFFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRGE 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.665 174.600 0.109 0.000 1.055 100 S CA 0.000 58.251 58.200 0.085 0.000 1.107 100 S CB 0.000 63.235 63.200 0.059 0.000 0.593 101 R N 1.256 121.829 120.500 0.120 0.000 2.087 101 R HA 0.243 4.585 4.340 0.003 0.000 0.216 101 R C 1.473 177.907 176.300 0.223 0.000 1.114 101 R CA 1.037 57.218 56.100 0.135 0.000 1.002 101 R CB -0.201 30.157 30.300 0.098 0.000 0.903 101 R HN 0.242 nan 8.270 nan 0.000 0.445 102 I N 1.098 121.828 120.570 0.267 0.000 2.546 102 I HA -0.111 4.061 4.170 0.003 0.000 0.255 102 I C 1.948 178.414 176.117 0.581 0.000 1.163 102 I CA 1.335 62.912 61.300 0.462 0.000 1.457 102 I CB -0.260 37.994 38.000 0.423 0.000 1.092 102 I HN 0.153 nan 8.210 nan 0.000 0.434 103 T N -0.052 114.706 114.554 0.340 0.000 2.904 103 T HA -0.149 4.203 4.350 0.003 0.000 0.267 103 T C 1.964 176.825 174.700 0.268 0.000 1.059 103 T CA 0.946 63.215 62.100 0.281 0.000 1.137 103 T CB -0.052 68.901 68.868 0.142 0.000 0.879 103 T HN 0.289 nan 8.240 nan 0.000 0.467 104 K N 0.409 120.947 120.400 0.229 0.000 2.025 104 K HA -0.091 4.231 4.320 0.003 0.000 0.207 104 K C 2.072 178.771 176.600 0.165 0.000 1.049 104 K CA 1.154 57.538 56.287 0.161 0.000 0.933 104 K CB -0.300 32.280 32.500 0.132 0.000 0.714 104 K HN 0.325 nan 8.250 nan 0.000 0.438 105 F N 0.851 120.876 119.950 0.126 0.000 2.095 105 F HA -0.183 4.345 4.527 0.002 0.000 0.298 105 F C 1.500 177.297 175.800 -0.005 0.000 1.104 105 F CA 1.476 59.495 58.000 0.033 0.000 1.232 105 F CB -0.492 38.509 39.000 0.002 0.000 0.987 105 F HN -0.037 nan 8.300 nan 0.000 0.475 106 F N 0.340 120.207 119.950 -0.139 0.000 2.641 106 F HA -0.106 4.423 4.527 0.002 0.000 0.298 106 F C 1.872 177.546 175.800 -0.210 0.000 1.146 106 F CA 0.726 58.583 58.000 -0.237 0.000 1.464 106 F CB -0.325 38.710 39.000 0.059 0.000 1.101 106 F HN 0.122 nan 8.300 nan 0.000 0.585 107 Q N -0.368 119.411 119.800 -0.035 0.000 2.247 107 Q HA 0.114 4.456 4.340 0.003 0.000 0.211 107 Q C 0.348 176.282 176.000 -0.111 0.000 0.861 107 Q CA 0.391 56.171 55.803 -0.038 0.000 0.949 107 Q CB 0.263 29.010 28.738 0.016 0.000 1.115 107 Q HN 0.476 nan 8.270 nan 0.000 0.507 108 E N 0.535 120.609 120.200 -0.211 0.000 2.995 108 E HA 0.167 4.519 4.350 0.003 0.000 0.203 108 E C -0.454 175.941 176.600 -0.342 0.000 0.980 108 E CA -0.131 56.147 56.400 -0.203 0.000 1.172 108 E CB 0.748 30.381 29.700 -0.111 0.000 1.088 108 E HN 0.223 nan 8.360 nan 0.000 0.463 109 Q N 2.509 122.013 119.800 -0.493 0.000 2.392 109 Q HA 0.151 4.493 4.340 0.003 0.000 0.262 109 Q C -1.907 173.818 176.000 -0.457 0.000 1.003 109 Q CA -1.162 54.264 55.803 -0.628 0.000 0.888 109 Q CB 0.457 28.832 28.738 -0.605 0.000 1.260 109 Q HN 0.132 nan 8.270 nan 0.000 0.435 110 P HA 0.075 nan 4.420 nan 0.000 0.278 110 P C -0.237 176.822 177.300 -0.402 0.000 1.266 110 P CA -0.363 62.498 63.100 -0.400 0.000 0.807 110 P CB 0.941 32.451 31.700 -0.315 0.000 1.094 111 L N -0.530 120.572 121.223 -0.202 0.000 2.416 111 L HA 0.195 4.537 4.340 0.003 0.000 0.216 111 L C 1.028 177.859 176.870 -0.064 0.000 1.098 111 L CA 1.408 56.180 54.840 -0.113 0.000 0.840 111 L CB -0.538 41.476 42.059 -0.075 0.000 0.981 111 L HN 0.351 nan 8.230 nan 0.000 0.462 112 E N -1.565 118.593 120.200 -0.070 0.000 2.339 112 E HA 0.604 4.956 4.350 0.003 0.000 0.262 112 E C 0.288 176.880 176.600 -0.013 0.000 0.934 112 E CA 0.018 56.395 56.400 -0.038 0.000 0.802 112 E CB 1.269 30.961 29.700 -0.012 0.000 1.275 112 E HN 0.043 nan 8.360 nan 0.000 0.427 113 G N 0.101 108.848 108.800 -0.088 0.000 2.593 113 G HA2 -0.241 3.721 3.960 0.003 0.000 0.237 113 G HA3 -0.241 3.721 3.960 0.003 0.000 0.237 113 G C -1.274 173.425 174.900 -0.335 0.000 1.312 113 G CA -0.122 44.942 45.100 -0.060 0.000 0.896 113 G HN 0.349 nan 8.290 nan 0.000 0.574 114 Y N -0.943 119.489 120.300 0.221 0.000 2.562 114 Y HA 0.693 5.244 4.550 0.002 0.000 0.345 114 Y C 0.469 176.470 175.900 0.169 0.000 1.045 114 Y CA -0.428 57.738 58.100 0.111 0.000 1.028 114 Y CB 2.294 40.764 38.460 0.017 0.000 1.297 114 Y HN 0.628 nan 8.280 nan 0.000 0.463 115 T N 3.625 118.285 114.554 0.177 0.000 2.812 115 T HA 0.479 4.830 4.350 0.003 0.000 0.282 115 T C -1.245 173.383 174.700 -0.120 0.000 0.990 115 T CA -0.573 61.538 62.100 0.020 0.000 0.960 115 T CB 0.749 69.624 68.868 0.012 0.000 0.948 115 T HN 0.525 nan 8.240 nan 0.000 0.438 116 L N 4.417 125.505 121.223 -0.224 0.000 2.287 116 L HA 0.608 4.950 4.340 0.003 0.000 0.287 116 L C -1.358 175.263 176.870 -0.414 0.000 1.022 116 L CA -0.857 53.857 54.840 -0.210 0.000 0.814 116 L CB 0.399 42.343 42.059 -0.192 0.000 1.217 116 L HN 0.568 nan 8.230 nan 0.000 0.420 117 F N 4.043 123.935 119.950 -0.096 0.000 2.411 117 F HA 0.466 4.994 4.527 0.002 0.000 0.355 117 F C 0.629 176.359 175.800 -0.117 0.000 1.117 117 F CA 0.186 58.126 58.000 -0.100 0.000 1.139 117 F CB 1.737 40.847 39.000 0.183 0.000 1.120 117 F HN 0.457 nan 8.300 nan 0.000 0.493 118 S N 2.020 117.635 115.700 -0.142 0.000 2.880 118 S HA 0.620 5.092 4.470 0.003 0.000 0.308 118 S C -2.040 172.574 174.600 0.023 0.000 1.195 118 S CA -0.527 57.602 58.200 -0.117 0.000 0.866 118 S CB 1.276 64.257 63.200 -0.366 0.000 1.254 118 S HN 0.722 nan 8.310 nan 0.000 0.571 119 H N -0.333 118.749 119.070 0.020 0.000 2.974 119 H HA 0.529 5.086 4.556 0.003 0.000 0.366 119 H C 0.611 176.007 175.328 0.113 0.000 1.155 119 H CA -0.522 55.570 56.048 0.073 0.000 1.186 119 H CB 1.279 30.938 29.762 -0.172 0.000 1.799 119 H HN 0.548 nan 8.280 nan 0.000 0.541 120 R N 1.073 121.390 120.500 -0.305 0.000 2.200 120 R HA -0.084 4.258 4.340 0.003 0.000 0.234 120 R C 0.780 177.187 176.300 0.179 0.000 1.127 120 R CA 1.623 57.611 56.100 -0.186 0.000 0.989 120 R CB 0.096 30.087 30.300 -0.516 0.000 0.869 120 R HN 0.556 nan 8.270 nan 0.000 0.459 121 S N -1.281 114.599 115.700 0.301 0.000 2.601 121 S HA 0.362 4.834 4.470 0.003 0.000 0.244 121 S C 0.074 174.814 174.600 0.233 0.000 1.001 121 S CA -0.603 57.763 58.200 0.277 0.000 0.984 121 S CB 1.180 64.515 63.200 0.225 0.000 0.842 121 S HN 0.174 nan 8.310 nan 0.000 0.474 122 A N 2.462 125.424 122.820 0.237 0.000 2.280 122 A HA 0.705 5.026 4.320 0.003 0.000 0.320 122 A C -1.734 175.861 177.584 0.020 0.000 1.366 122 A CA -1.723 50.381 52.037 0.111 0.000 0.938 122 A CB 0.730 19.827 19.000 0.161 0.000 1.157 122 A HN 0.281 nan 8.150 nan 0.000 0.536 123 P HA -0.140 nan 4.420 nan 0.000 0.215 123 P C 1.151 178.324 177.300 -0.211 0.000 1.153 123 P CA 1.097 63.907 63.100 -0.484 0.000 0.853 123 P CB 0.226 30.877 31.700 -1.749 0.000 0.788 124 N N -0.616 118.070 118.700 -0.023 0.000 2.205 124 N HA -0.100 4.642 4.740 0.003 0.000 0.186 124 N C 1.937 177.481 175.510 0.056 0.000 1.015 124 N CA 1.631 54.781 53.050 0.166 0.000 0.862 124 N CB -1.009 37.638 38.487 0.267 0.000 0.986 124 N HN 0.182 nan 8.380 nan 0.000 0.429 125 G N 0.312 109.103 108.800 -0.015 0.000 2.414 125 G HA2 -0.193 3.769 3.960 0.003 0.000 0.215 125 G HA3 -0.193 3.769 3.960 0.003 0.000 0.215 125 G C 1.208 175.985 174.900 -0.206 0.000 1.188 125 G CA 0.254 45.268 45.100 -0.142 0.000 0.783 125 G HN 0.188 nan 8.290 nan 0.000 0.537 126 F N 1.207 121.147 119.950 -0.016 0.000 2.269 126 F HA 0.057 4.585 4.527 0.002 0.000 0.301 126 F C 2.498 178.270 175.800 -0.047 0.000 1.082 126 F CA 1.306 59.289 58.000 -0.028 0.000 1.360 126 F CB -0.127 38.848 39.000 -0.042 0.000 1.041 126 F HN 0.114 nan 8.300 nan 0.000 0.512 127 K N 0.440 120.902 120.400 0.103 0.000 2.063 127 K HA -0.154 4.168 4.320 0.003 0.000 0.208 127 K C 1.987 178.584 176.600 -0.005 0.000 1.048 127 K CA 1.549 57.873 56.287 0.060 0.000 0.928 127 K CB -0.253 32.301 32.500 0.090 0.000 0.713 127 K HN 0.115 nan 8.250 nan 0.000 0.442 128 V N 1.053 120.940 119.914 -0.045 0.000 2.358 128 V HA -0.202 3.920 4.120 0.003 0.000 0.246 128 V C 2.403 178.376 176.094 -0.202 0.000 1.047 128 V CA 1.884 64.113 62.300 -0.119 0.000 1.035 128 V CB -0.633 31.114 31.823 -0.127 0.000 0.658 128 V HN 0.497 nan 8.190 nan 0.000 0.452 129 A N -0.041 122.669 122.820 -0.183 0.000 1.940 129 A HA -0.183 4.139 4.320 0.003 0.000 0.219 129 A C 2.188 179.720 177.584 -0.087 0.000 1.176 129 A CA 1.894 53.801 52.037 -0.216 0.000 0.631 129 A CB -0.544 18.465 19.000 0.017 0.000 0.814 129 A HN 0.511 nan 8.150 nan 0.000 0.446 130 I N -0.539 120.022 120.570 -0.015 0.000 2.142 130 I HA -0.224 3.947 4.170 0.003 0.000 0.240 130 I C 2.350 178.421 176.117 -0.076 0.000 1.078 130 I CA 1.315 62.607 61.300 -0.014 0.000 1.343 130 I CB -0.391 37.606 38.000 -0.004 0.000 1.046 130 I HN 0.161 nan 8.210 nan 0.000 0.405 131 V N 0.500 120.348 119.914 -0.109 0.000 2.343 131 V HA -0.266 3.856 4.120 0.003 0.000 0.247 131 V C 2.398 178.385 176.094 -0.178 0.000 1.051 131 V CA 1.366 63.578 62.300 -0.148 0.000 1.036 131 V CB -0.508 31.233 31.823 -0.137 0.000 0.654 131 V HN 0.297 nan 8.190 nan 0.000 0.451 132 L N 0.080 121.184 121.223 -0.198 0.000 2.012 132 L HA -0.145 4.197 4.340 0.003 0.000 0.210 132 L C 2.615 179.450 176.870 -0.057 0.000 1.073 132 L CA 2.117 56.842 54.840 -0.192 0.000 0.748 132 L CB -0.954 40.759 42.059 -0.577 0.000 0.891 132 L HN 0.302 nan 8.230 nan 0.000 0.431 133 S N -0.897 114.811 115.700 0.013 0.000 2.368 133 S HA -0.139 4.333 4.470 0.003 0.000 0.224 133 S C 1.733 176.297 174.600 -0.060 0.000 1.029 133 S CA 0.893 59.142 58.200 0.080 0.000 0.988 133 S CB -0.229 63.045 63.200 0.122 0.000 0.838 133 S HN 0.435 nan 8.310 nan 0.000 0.462 134 E N 0.955 121.082 120.200 -0.122 0.000 2.265 134 E HA -0.033 4.318 4.350 0.003 0.000 0.196 134 E C 1.436 177.852 176.600 -0.306 0.000 0.996 134 E CA 0.672 56.960 56.400 -0.187 0.000 0.832 134 E CB -0.149 29.433 29.700 -0.197 0.000 0.756 134 E HN 0.490 nan 8.360 nan 0.000 0.491 135 L N -0.836 120.146 121.223 -0.402 0.000 2.640 135 L HA 0.199 4.540 4.340 0.003 0.000 0.230 135 L C 1.250 177.784 176.870 -0.560 0.000 1.123 135 L CA 0.286 54.708 54.840 -0.696 0.000 0.900 135 L CB 0.175 41.643 42.059 -0.985 0.000 1.146 135 L HN 0.123 nan 8.230 nan 0.000 0.484 136 G N 0.423 109.042 108.800 -0.300 0.000 2.153 136 G HA2 -0.316 3.645 3.960 0.003 0.000 0.252 136 G HA3 -0.316 3.645 3.960 0.003 0.000 0.252 136 G C 0.208 175.005 174.900 -0.172 0.000 0.994 136 G CA -0.173 44.814 45.100 -0.188 0.000 0.698 136 G HN 0.286 nan 8.290 nan 0.000 0.521 137 F N 1.250 121.154 119.950 -0.077 0.000 2.443 137 F HA 0.361 4.888 4.527 -0.000 0.000 0.353 137 F C 1.277 177.105 175.800 0.047 0.000 1.101 137 F CA -1.046 56.938 58.000 -0.028 0.000 1.226 137 F CB 0.668 39.606 39.000 -0.103 0.000 1.140 137 F HN 0.073 nan 8.300 nan 0.000 0.557 138 H N 3.372 122.746 119.070 0.506 0.000 2.548 138 H HA 0.265 4.823 4.556 0.004 0.000 0.331 138 H C -0.856 174.727 175.328 0.424 0.000 1.093 138 H CA -0.207 56.035 56.048 0.324 0.000 1.367 138 H CB 1.019 30.898 29.762 0.196 0.000 1.455 138 H HN 0.640 nan 8.280 nan 0.000 0.519 139 Y N 0.108 120.577 120.300 0.282 0.000 2.609 139 Y HA 0.408 4.960 4.550 0.004 0.000 0.336 139 Y C -1.268 174.684 175.900 0.087 0.000 1.129 139 Y CA -1.243 56.976 58.100 0.199 0.000 1.040 139 Y CB 1.243 39.793 38.460 0.150 0.000 1.310 139 Y HN 0.333 nan 8.280 nan 0.000 0.460 140 N N 0.769 119.535 118.700 0.111 0.000 2.319 140 N HA 0.529 5.270 4.740 0.003 0.000 0.305 140 N C -1.342 174.132 175.510 -0.060 0.000 1.103 140 N CA -0.669 52.351 53.050 -0.050 0.000 0.815 140 N CB 2.264 40.725 38.487 -0.043 0.000 1.288 140 N HN 0.744 nan 8.380 nan 0.000 0.493 141 T N 1.276 115.726 114.554 -0.172 0.000 2.823 141 T HA 0.558 4.910 4.350 0.003 0.000 0.279 141 T C 0.229 174.597 174.700 -0.553 0.000 0.998 141 T CA -0.410 61.466 62.100 -0.374 0.000 0.994 141 T CB 0.902 69.524 68.868 -0.410 0.000 0.960 141 T HN 0.252 nan 8.240 nan 0.000 0.448 142 I N 3.186 123.311 120.570 -0.742 0.000 2.389 142 I HA 0.416 4.588 4.170 0.003 0.000 0.288 142 I C -0.926 174.839 176.117 -0.587 0.000 0.999 142 I CA -0.778 60.151 61.300 -0.618 0.000 1.129 142 I CB 1.295 38.829 38.000 -0.777 0.000 1.288 142 I HN 0.533 nan 8.210 nan 0.000 0.444 143 F N 6.318 126.145 119.950 -0.205 0.000 2.410 143 F HA 0.456 4.985 4.527 0.003 0.000 0.349 143 F C 0.161 175.846 175.800 -0.192 0.000 1.117 143 F CA -0.523 57.347 58.000 -0.217 0.000 1.104 143 F CB 1.038 39.878 39.000 -0.268 0.000 1.122 143 F HN 0.133 nan 8.300 nan 0.000 0.483 144 L N 3.069 124.277 121.223 -0.025 0.000 2.357 144 L HA 0.332 4.673 4.340 0.003 0.000 0.273 144 L C -0.190 176.572 176.870 -0.180 0.000 1.080 144 L CA -0.631 54.165 54.840 -0.072 0.000 0.803 144 L CB 1.089 43.108 42.059 -0.068 0.000 1.174 144 L HN 0.532 nan 8.230 nan 0.000 0.443 145 D N 2.157 122.472 120.400 -0.142 0.000 2.427 145 D HA 0.187 4.829 4.640 0.003 0.000 0.226 145 D C 0.810 177.041 176.300 -0.115 0.000 1.076 145 D CA -0.322 53.577 54.000 -0.168 0.000 0.849 145 D CB 0.843 41.582 40.800 -0.101 0.000 1.052 145 D HN 0.361 nan 8.370 nan 0.000 0.515 146 F N 2.536 122.367 119.950 -0.199 0.000 2.095 146 F HA -0.261 4.267 4.527 0.002 0.000 0.298 146 F C 1.993 177.619 175.800 -0.290 0.000 1.104 146 F CA 0.650 58.354 58.000 -0.493 0.000 1.232 146 F CB -0.125 38.659 39.000 -0.360 0.000 0.987 146 F HN 0.321 nan 8.300 nan 0.000 0.475 147 N N 0.595 119.326 118.700 0.052 0.000 2.137 147 N HA -0.180 4.562 4.740 0.003 0.000 0.190 147 N C 1.302 176.819 175.510 0.011 0.000 1.017 147 N CA 1.021 54.088 53.050 0.029 0.000 0.859 147 N CB -0.404 38.095 38.487 0.020 0.000 1.002 147 N HN 0.065 nan 8.380 nan 0.000 0.428 148 L N -0.301 120.917 121.223 -0.008 0.000 2.610 148 L HA 0.214 4.555 4.340 0.003 0.000 0.232 148 L C 1.314 178.190 176.870 0.009 0.000 1.149 148 L CA 0.471 55.310 54.840 -0.001 0.000 0.872 148 L CB -1.104 40.949 42.059 -0.009 0.000 0.992 148 L HN 0.290 nan 8.230 nan 0.000 0.447 149 G N -0.444 108.349 108.800 -0.011 0.000 2.249 149 G HA2 -0.335 3.627 3.960 0.003 0.000 0.273 149 G HA3 -0.335 3.627 3.960 0.003 0.000 0.273 149 G C 1.051 176.012 174.900 0.101 0.000 1.036 149 G CA 0.655 45.788 45.100 0.055 0.000 0.824 149 G HN 0.477 nan 8.290 nan 0.000 0.504 150 E N -0.825 119.382 120.200 0.013 0.000 2.204 150 E HA -0.133 4.219 4.350 0.003 0.000 0.194 150 E C 1.960 178.619 176.600 0.098 0.000 0.989 150 E CA 1.192 57.620 56.400 0.047 0.000 0.824 150 E CB -0.239 29.462 29.700 0.001 0.000 0.756 150 E HN 1.031 nan 8.360 nan 0.000 0.477 151 H N -0.732 118.342 119.070 0.007 0.000 2.559 151 H HA 0.173 4.731 4.556 0.003 0.000 0.273 151 H C 1.739 177.153 175.328 0.143 0.000 1.000 151 H CA -0.007 56.019 56.048 -0.037 0.000 1.195 151 H CB 0.108 29.854 29.762 -0.025 0.000 1.368 151 H HN -0.062 nan 8.280 nan 0.000 0.592 152 R N 0.714 121.432 120.500 0.362 0.000 2.334 152 R HA 0.291 4.633 4.340 0.003 0.000 0.212 152 R C 0.487 176.848 176.300 0.101 0.000 0.897 152 R CA 0.191 56.374 56.100 0.139 0.000 1.056 152 R CB 0.731 31.098 30.300 0.112 0.000 1.046 152 R HN 0.223 nan 8.270 nan 0.000 0.513 153 A N 2.700 125.600 122.820 0.133 0.000 2.565 153 A HA 0.049 4.371 4.320 0.003 0.000 0.237 153 A C -1.356 176.247 177.584 0.030 0.000 1.053 153 A CA -0.893 51.192 52.037 0.079 0.000 0.755 153 A CB 0.082 19.142 19.000 0.099 0.000 0.980 153 A HN 0.048 nan 8.150 nan 0.000 0.506 154 P HA -0.218 nan 4.420 nan 0.000 0.216 154 P C 0.855 178.067 177.300 -0.147 0.000 1.153 154 P CA 1.719 64.772 63.100 -0.078 0.000 0.858 154 P CB 0.210 31.867 31.700 -0.071 0.000 0.789 155 E N -1.153 118.939 120.200 -0.179 0.000 2.118 155 E HA -0.153 4.199 4.350 0.003 0.000 0.195 155 E C 1.820 178.163 176.600 -0.427 0.000 0.992 155 E CA 0.969 57.117 56.400 -0.420 0.000 0.804 155 E CB -0.923 28.453 29.700 -0.541 0.000 0.741 155 E HN 0.215 nan 8.360 nan 0.000 0.458 156 F N -0.253 119.515 119.950 -0.304 0.000 2.206 156 F HA -0.059 4.470 4.527 0.003 0.000 0.298 156 F C 2.088 177.726 175.800 -0.269 0.000 1.090 156 F CA 0.626 58.459 58.000 -0.278 0.000 1.323 156 F CB -0.227 38.675 39.000 -0.163 0.000 1.028 156 F HN -0.074 nan 8.300 nan 0.000 0.492 157 V N -0.497 119.246 119.914 -0.285 0.000 3.078 157 V HA -0.178 3.943 4.120 0.003 0.000 0.265 157 V C 1.950 177.798 176.094 -0.411 0.000 1.122 157 V CA 2.144 64.223 62.300 -0.369 0.000 1.141 157 V CB -0.652 31.040 31.823 -0.218 0.000 0.735 157 V HN 0.423 nan 8.190 nan 0.000 0.498 158 S N -0.710 114.767 115.700 -0.371 0.000 2.414 158 S HA -0.057 4.414 4.470 0.003 0.000 0.227 158 S C 1.785 176.194 174.600 -0.319 0.000 1.022 158 S CA 1.311 59.329 58.200 -0.303 0.000 0.958 158 S CB 0.331 63.370 63.200 -0.269 0.000 0.797 158 S HN 0.481 nan 8.310 nan 0.000 0.493 159 V N 1.779 121.438 119.914 -0.425 0.000 2.379 159 V HA 0.122 4.243 4.120 0.003 0.000 0.243 159 V C 0.705 176.474 176.094 -0.540 0.000 1.035 159 V CA 0.976 63.050 62.300 -0.377 0.000 1.035 159 V CB -0.374 31.210 31.823 -0.398 0.000 0.673 159 V HN 0.414 nan 8.190 nan 0.000 0.457 160 N N 0.321 118.500 118.700 -0.869 0.000 2.531 160 N HA 0.252 4.993 4.740 0.003 0.000 0.268 160 N C -1.969 172.989 175.510 -0.920 0.000 1.023 160 N CA -2.127 50.341 53.050 -0.970 0.000 0.896 160 N CB 2.122 40.153 38.487 -0.760 0.000 1.233 160 N HN 0.009 nan 8.380 nan 0.000 0.512 161 P HA -0.109 nan 4.420 nan 0.000 0.225 161 P C 0.529 177.472 177.300 -0.595 0.000 1.148 161 P CA 1.002 63.676 63.100 -0.710 0.000 0.779 161 P CB 0.451 31.755 31.700 -0.660 0.000 0.780 162 N N -0.086 118.188 118.700 -0.710 0.000 2.463 162 N HA 0.039 4.781 4.740 0.003 0.000 0.181 162 N C 0.342 175.697 175.510 -0.258 0.000 1.078 162 N CA 0.637 53.460 53.050 -0.377 0.000 0.902 162 N CB -0.099 38.258 38.487 -0.216 0.000 0.970 162 N HN -0.132 nan 8.380 nan 0.000 0.451 163 A N 0.657 123.310 122.820 -0.277 0.000 2.800 163 A HA -0.170 4.152 4.320 0.003 0.000 0.292 163 A C -0.421 177.150 177.584 -0.022 0.000 1.474 163 A CA 0.872 52.836 52.037 -0.121 0.000 0.744 163 A CB -1.335 17.532 19.000 -0.222 0.000 1.044 163 A HN 0.379 nan 8.150 nan 0.000 0.489 164 R N -1.422 119.158 120.500 0.132 0.000 2.817 164 R HA 0.741 5.083 4.340 0.003 0.000 0.268 164 R C -0.114 176.399 176.300 0.355 0.000 1.027 164 R CA -0.011 56.181 56.100 0.153 0.000 0.928 164 R CB 1.465 31.791 30.300 0.044 0.000 1.228 164 R HN 1.045 nan 8.270 nan 0.000 0.469 165 V N -0.913 119.188 119.914 0.312 0.000 2.769 165 V HA 0.714 4.835 4.120 0.003 0.000 0.312 165 V C -2.070 174.170 176.094 0.244 0.000 1.058 165 V CA -1.915 60.591 62.300 0.345 0.000 0.952 165 V CB 1.615 33.647 31.823 0.349 0.000 1.019 165 V HN 0.625 nan 8.190 nan 0.000 0.445 166 P HA 0.645 nan 4.420 nan 0.000 0.276 166 P C -0.782 176.683 177.300 0.275 0.000 1.261 166 P CA -0.334 62.890 63.100 0.207 0.000 0.800 166 P CB 1.622 33.381 31.700 0.099 0.000 1.066 167 A N 0.876 123.891 122.820 0.324 0.000 2.488 167 A HA 0.593 4.915 4.320 0.003 0.000 0.295 167 A C -1.720 176.069 177.584 0.341 0.000 1.045 167 A CA -0.523 51.701 52.037 0.312 0.000 0.703 167 A CB 1.100 20.269 19.000 0.282 0.000 1.271 167 A HN 0.495 nan 8.150 nan 0.000 0.400 168 L N 2.827 124.179 121.223 0.214 0.000 2.386 168 L HA 0.784 5.126 4.340 0.003 0.000 0.271 168 L C -1.311 175.633 176.870 0.123 0.000 0.993 168 L CA -0.378 54.559 54.840 0.161 0.000 0.819 168 L CB 1.501 43.595 42.059 0.058 0.000 1.294 168 L HN 0.609 nan 8.230 nan 0.000 0.414 169 I N 4.069 124.696 120.570 0.095 0.000 2.362 169 I HA 0.287 4.459 4.170 0.003 0.000 0.289 169 I C -0.714 175.246 176.117 -0.261 0.000 0.994 169 I CA -0.530 60.728 61.300 -0.070 0.000 1.158 169 I CB 1.534 39.486 38.000 -0.079 0.000 1.315 169 I HN 0.550 nan 8.210 nan 0.000 0.451 170 D N 6.359 126.650 120.400 -0.183 0.000 2.441 170 D HA 0.097 4.739 4.640 0.003 0.000 0.221 170 D C 1.153 177.276 176.300 -0.295 0.000 1.156 170 D CA -0.090 53.767 54.000 -0.239 0.000 0.896 170 D CB 0.552 41.350 40.800 -0.002 0.000 1.028 170 D HN 0.438 nan 8.370 nan 0.000 0.509 171 H N 2.580 121.518 119.070 -0.220 0.000 2.353 171 H HA -0.079 4.479 4.556 0.004 0.000 0.300 171 H C 1.902 177.140 175.328 -0.151 0.000 1.090 171 H CA 1.363 57.324 56.048 -0.145 0.000 1.327 171 H CB -0.212 29.468 29.762 -0.135 0.000 1.383 171 H HN 0.565 nan 8.280 nan 0.000 0.508 172 G N 0.660 109.386 108.800 -0.123 0.000 2.475 172 G HA2 -0.216 3.746 3.960 0.003 0.000 0.220 172 G HA3 -0.216 3.746 3.960 0.003 0.000 0.220 172 G C 1.138 176.009 174.900 -0.048 0.000 1.125 172 G CA 0.400 45.443 45.100 -0.095 0.000 0.755 172 G HN 0.292 nan 8.290 nan 0.000 0.565 173 M N 1.786 121.359 119.600 -0.045 0.000 3.568 173 M HA 0.191 4.672 4.480 0.003 0.000 0.213 173 M C -0.262 176.041 176.300 0.006 0.000 1.256 173 M CA -0.183 55.116 55.300 -0.002 0.000 1.418 173 M CB 0.332 32.954 32.600 0.037 0.000 1.102 173 M HN 0.036 nan 8.290 nan 0.000 0.599 174 D N 0.408 120.815 120.400 0.011 0.000 2.811 174 D HA -0.208 4.433 4.640 0.003 0.000 0.231 174 D C -0.386 175.937 176.300 0.039 0.000 1.157 174 D CA 0.774 54.788 54.000 0.024 0.000 0.716 174 D CB -1.475 39.337 40.800 0.020 0.000 1.077 174 D HN 0.639 nan 8.370 nan 0.000 0.428 175 N N -1.454 117.274 118.700 0.047 0.000 2.780 175 N HA -0.217 4.525 4.740 0.003 0.000 0.248 175 N C -0.122 175.404 175.510 0.026 0.000 1.102 175 N CA 0.508 53.596 53.050 0.063 0.000 0.697 175 N CB -1.145 37.422 38.487 0.132 0.000 1.028 175 N HN 0.524 nan 8.380 nan 0.000 0.554 176 L N 0.130 121.347 121.223 -0.011 0.000 2.525 176 L HA 0.241 4.583 4.340 0.003 0.000 0.278 176 L C 0.519 177.371 176.870 -0.030 0.000 1.218 176 L CA 0.551 55.379 54.840 -0.021 0.000 0.878 176 L CB 0.717 42.748 42.059 -0.046 0.000 1.127 176 L HN 0.191 nan 8.230 nan 0.000 0.492 177 S N 5.527 121.231 115.700 0.007 0.000 2.451 177 S HA 0.734 5.206 4.470 0.003 0.000 0.301 177 S C -0.554 174.083 174.600 0.061 0.000 1.116 177 S CA -0.668 57.557 58.200 0.041 0.000 1.093 177 S CB 0.237 63.471 63.200 0.056 0.000 1.017 177 S HN 0.507 nan 8.310 nan 0.000 0.482 178 I N 6.191 126.789 120.570 0.047 0.000 2.447 178 I HA 0.540 4.712 4.170 0.003 0.000 0.287 178 I C -0.429 175.763 176.117 0.125 0.000 1.023 178 I CA -0.752 60.552 61.300 0.006 0.000 1.083 178 I CB 1.392 39.280 38.000 -0.186 0.000 1.245 178 I HN 0.649 nan 8.210 nan 0.000 0.434 179 W N 4.336 125.588 121.300 -0.080 0.000 2.719 179 W HA 0.724 5.389 4.660 0.008 0.000 0.352 179 W C -0.712 175.781 176.519 -0.043 0.000 1.085 179 W CA -1.087 56.222 57.345 -0.060 0.000 1.187 179 W CB 0.924 30.328 29.460 -0.094 0.000 1.417 179 W HN 0.506 nan 8.180 nan 0.000 0.557 180 E N 0.710 120.969 120.200 0.098 0.000 7.497 180 E HA -0.182 4.169 4.350 0.003 0.000 0.252 180 E C 1.088 177.651 176.600 -0.061 0.000 0.836 180 E CA 0.835 57.212 56.400 -0.038 0.000 1.569 180 E CB -0.939 28.603 29.700 -0.264 0.000 0.905 180 E HN 0.667 nan 8.360 nan 0.000 0.263 181 S N 1.547 117.244 115.700 -0.006 0.000 2.392 181 S HA -0.232 4.240 4.470 0.003 0.000 0.232 181 S C 1.835 176.385 174.600 -0.083 0.000 1.041 181 S CA 1.823 60.014 58.200 -0.016 0.000 1.026 181 S CB -0.252 62.972 63.200 0.040 0.000 0.845 181 S HN 0.678 nan 8.310 nan 0.000 0.465 182 G N 1.484 110.200 108.800 -0.140 0.000 2.418 182 G HA2 0.084 4.046 3.960 0.003 0.000 0.217 182 G HA3 0.084 4.046 3.960 0.003 0.000 0.217 182 G C 1.687 176.460 174.900 -0.212 0.000 1.158 182 G CA 0.890 45.856 45.100 -0.223 0.000 0.771 182 G HN 0.839 nan 8.290 nan 0.000 0.545 183 A N 0.507 123.202 122.820 -0.208 0.000 1.969 183 A HA 0.148 4.470 4.320 0.003 0.000 0.218 183 A C 2.370 179.883 177.584 -0.119 0.000 1.169 183 A CA 0.991 52.918 52.037 -0.182 0.000 0.635 183 A CB -0.272 18.570 19.000 -0.263 0.000 0.810 183 A HN 0.383 nan 8.150 nan 0.000 0.445 184 I N -0.159 120.348 120.570 -0.106 0.000 2.315 184 I HA -0.236 3.936 4.170 0.003 0.000 0.248 184 I C 2.277 178.367 176.117 -0.045 0.000 1.117 184 I CA 0.935 62.201 61.300 -0.056 0.000 1.404 184 I CB -0.290 37.681 38.000 -0.048 0.000 1.071 184 I HN 0.299 nan 8.210 nan 0.000 0.419 185 L N 0.137 121.304 121.223 -0.094 0.000 2.027 185 L HA -0.203 4.139 4.340 0.003 0.000 0.206 185 L C 2.560 179.312 176.870 -0.196 0.000 1.074 185 L CA 1.398 56.161 54.840 -0.127 0.000 0.745 185 L CB -0.628 41.357 42.059 -0.123 0.000 0.898 185 L HN 0.293 nan 8.230 nan 0.000 0.433 186 L N -0.822 120.275 121.223 -0.210 0.000 2.083 186 L HA -0.255 4.087 4.340 0.003 0.000 0.209 186 L C 2.775 179.499 176.870 -0.243 0.000 1.083 186 L CA 1.169 55.816 54.840 -0.321 0.000 0.752 186 L CB -0.827 41.111 42.059 -0.203 0.000 0.899 186 L HN 0.439 nan 8.230 nan 0.000 0.433 187 H N 0.829 119.793 119.070 -0.177 0.000 2.321 187 H HA -0.157 4.402 4.556 0.004 0.000 0.300 187 H C 2.283 177.568 175.328 -0.072 0.000 1.087 187 H CA 1.645 57.632 56.048 -0.102 0.000 1.319 187 H CB 0.067 29.789 29.762 -0.067 0.000 1.379 187 H HN 0.270 nan 8.280 nan 0.000 0.501 188 L N 0.997 122.153 121.223 -0.112 0.000 2.012 188 L HA -0.171 4.171 4.340 0.003 0.000 0.210 188 L C 3.095 179.945 176.870 -0.034 0.000 1.073 188 L CA 1.512 56.324 54.840 -0.047 0.000 0.748 188 L CB -0.532 41.536 42.059 0.015 0.000 0.891 188 L HN 0.249 nan 8.230 nan 0.000 0.431 189 V N -3.506 116.271 119.914 -0.228 0.000 2.453 189 V HA -0.149 3.972 4.120 0.003 0.000 0.247 189 V C 2.106 178.062 176.094 -0.229 0.000 1.048 189 V CA 1.670 63.794 62.300 -0.293 0.000 1.049 189 V CB -0.794 30.637 31.823 -0.654 0.000 0.672 189 V HN 0.424 nan 8.190 nan 0.000 0.457 190 N N 0.949 119.455 118.700 -0.323 0.000 2.188 190 N HA -0.176 4.566 4.740 0.003 0.000 0.184 190 N C 1.925 177.459 175.510 0.040 0.000 1.018 190 N CA 1.927 54.937 53.050 -0.066 0.000 0.858 190 N CB -0.154 38.288 38.487 -0.076 0.000 0.989 190 N HN 0.613 nan 8.380 nan 0.000 0.426 191 K N -0.183 120.182 120.400 -0.060 0.000 2.103 191 K HA -0.137 4.184 4.320 0.003 0.000 0.204 191 K C 1.984 178.679 176.600 0.157 0.000 1.052 191 K CA 0.710 56.987 56.287 -0.017 0.000 0.945 191 K CB -0.115 32.281 32.500 -0.175 0.000 0.722 191 K HN 0.124 nan 8.250 nan 0.000 0.443 192 Y N -0.185 120.210 120.300 0.159 0.000 2.242 192 Y HA -0.268 4.281 4.550 -0.002 0.000 0.291 192 Y C 2.100 178.104 175.900 0.173 0.000 1.137 192 Y CA 1.613 59.814 58.100 0.168 0.000 1.181 192 Y CB -0.171 38.295 38.460 0.011 0.000 0.989 192 Y HN 0.160 nan 8.280 nan 0.000 0.527 193 Y N 1.186 121.605 120.300 0.198 0.000 2.163 193 Y HA -0.126 4.415 4.550 -0.015 0.000 0.288 193 Y C 2.111 178.051 175.900 0.067 0.000 1.136 193 Y CA 1.734 59.940 58.100 0.177 0.000 1.147 193 Y CB -0.509 38.137 38.460 0.311 0.000 0.987 193 Y HN -0.002 nan 8.280 nan 0.000 0.509 194 K N 0.047 120.380 120.400 -0.112 0.000 2.147 194 K HA -0.210 4.112 4.320 0.003 0.000 0.205 194 K C 2.064 178.567 176.600 -0.162 0.000 1.049 194 K CA 1.615 57.772 56.287 -0.217 0.000 0.936 194 K CB -0.106 32.339 32.500 -0.093 0.000 0.722 194 K HN 0.490 nan 8.250 nan 0.000 0.446 195 E N 0.310 120.438 120.200 -0.119 0.000 2.170 195 E HA -0.095 4.256 4.350 0.003 0.000 0.191 195 E C 1.442 177.939 176.600 -0.172 0.000 0.981 195 E CA 1.348 57.675 56.400 -0.122 0.000 0.830 195 E CB 0.363 30.016 29.700 -0.079 0.000 0.775 195 E HN 0.300 nan 8.360 nan 0.000 0.470 196 T N -4.534 109.875 114.554 -0.240 0.000 2.971 196 T HA 0.329 4.681 4.350 0.003 0.000 0.252 196 T C 1.487 176.146 174.700 -0.068 0.000 1.022 196 T CA 0.542 62.521 62.100 -0.202 0.000 0.980 196 T CB 0.864 69.506 68.868 -0.376 0.000 1.044 196 T HN 0.266 nan 8.240 nan 0.000 0.501 197 G N 1.889 110.659 108.800 -0.049 0.000 2.205 197 G HA2 -0.281 3.681 3.960 0.003 0.000 0.261 197 G HA3 -0.281 3.681 3.960 0.003 0.000 0.261 197 G C -0.042 175.031 174.900 0.289 0.000 0.980 197 G CA 0.196 45.310 45.100 0.023 0.000 0.632 197 G HN 0.857 nan 8.290 nan 0.000 0.533 198 N N 1.066 119.947 118.700 0.302 0.000 2.444 198 N HA 0.455 5.197 4.740 0.003 0.000 0.262 198 N C -2.424 173.348 175.510 0.437 0.000 0.974 198 N CA -1.851 51.392 53.050 0.322 0.000 0.933 198 N CB 1.920 40.552 38.487 0.242 0.000 1.137 198 N HN 0.027 nan 8.380 nan 0.000 0.498 199 P HA 0.057 nan 4.420 nan 0.000 0.225 199 P C 0.103 177.469 177.300 0.110 0.000 1.768 199 P CA -0.057 63.069 63.100 0.044 0.000 0.943 199 P CB -0.085 31.387 31.700 -0.380 0.000 1.936 200 L N 1.808 123.113 121.223 0.137 0.000 2.540 200 L HA -0.048 4.294 4.340 0.003 0.000 0.276 200 L C 1.521 178.338 176.870 -0.089 0.000 1.212 200 L CA 0.259 55.051 54.840 -0.079 0.000 0.893 200 L CB -0.095 41.737 42.059 -0.378 0.000 1.138 200 L HN 0.259 nan 8.230 nan 0.000 0.491 201 L N 3.352 124.510 121.223 -0.108 0.000 4.312 201 L HA -0.321 4.021 4.340 0.003 0.000 0.427 201 L C 0.296 177.241 176.870 0.126 0.000 1.149 201 L CA 0.848 55.640 54.840 -0.079 0.000 0.978 201 L CB -1.687 40.279 42.059 -0.155 0.000 1.963 201 L HN 0.760 nan 8.230 nan 0.000 0.970 202 W N -1.240 119.979 121.300 -0.135 0.000 4.081 202 W HA 0.608 5.288 4.660 0.033 0.000 0.400 202 W C -0.395 176.044 176.519 -0.134 0.000 1.330 202 W CA 0.192 57.472 57.345 -0.108 0.000 1.065 202 W CB 1.567 30.967 29.460 -0.101 0.000 1.781 202 W HN -0.178 nan 8.180 nan 0.000 0.633 203 S N 0.274 115.573 115.700 -0.668 0.000 2.565 203 S HA 0.124 4.596 4.470 0.003 0.000 0.274 203 S C -0.795 173.312 174.600 -0.822 0.000 1.144 203 S CA -0.104 57.712 58.200 -0.640 0.000 0.849 203 S CB 1.045 63.928 63.200 -0.529 0.000 1.103 203 S HN 0.456 nan 8.310 nan 0.000 0.455 204 D N 1.216 121.292 120.400 -0.539 0.000 2.363 204 D HA 0.199 4.840 4.640 0.003 0.000 0.214 204 D C -0.014 176.153 176.300 -0.222 0.000 1.093 204 D CA -0.003 53.746 54.000 -0.419 0.000 0.837 204 D CB -0.049 40.618 40.800 -0.221 0.000 0.948 204 D HN 0.429 nan 8.370 nan 0.000 0.507 205 D N 0.071 120.316 120.400 -0.259 0.000 2.256 205 D HA 0.118 4.760 4.640 0.003 0.000 0.240 205 D C 1.049 177.236 176.300 -0.188 0.000 1.062 205 D CA -0.782 53.118 54.000 -0.167 0.000 0.832 205 D CB 1.454 42.176 40.800 -0.131 0.000 1.135 205 D HN -0.146 nan 8.370 nan 0.000 0.484 206 L N 4.817 125.970 121.223 -0.116 0.000 2.013 206 L HA -0.091 4.251 4.340 0.003 0.000 0.212 206 L C 2.009 178.823 176.870 -0.093 0.000 1.073 206 L CA 2.592 57.376 54.840 -0.094 0.000 0.753 206 L CB -0.869 41.166 42.059 -0.039 0.000 0.890 206 L HN 0.642 nan 8.230 nan 0.000 0.432 207 A N -1.061 121.715 122.820 -0.074 0.000 1.883 207 A HA -0.242 4.079 4.320 0.003 0.000 0.217 207 A C 2.072 179.616 177.584 -0.066 0.000 1.186 207 A CA 1.948 53.952 52.037 -0.055 0.000 0.624 207 A CB -0.885 18.090 19.000 -0.041 0.000 0.822 207 A HN 0.543 nan 8.150 nan 0.000 0.444 208 D N -0.544 119.793 120.400 -0.105 0.000 2.117 208 D HA -0.148 4.494 4.640 0.003 0.000 0.197 208 D C 2.220 178.423 176.300 -0.161 0.000 0.987 208 D CA 1.440 55.371 54.000 -0.115 0.000 0.829 208 D CB -0.364 40.339 40.800 -0.163 0.000 0.961 208 D HN 0.631 nan 8.370 nan 0.000 0.460 209 Q N 0.249 119.873 119.800 -0.293 0.000 2.084 209 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 209 Q C 2.283 178.250 176.000 -0.056 0.000 0.978 209 Q CA 1.668 57.239 55.803 -0.388 0.000 0.844 209 Q CB -0.122 28.306 28.738 -0.518 0.000 0.898 209 Q HN 0.275 nan 8.270 nan 0.000 0.426 210 S N 0.275 115.963 115.700 -0.020 0.000 2.399 210 S HA -0.183 4.289 4.470 0.003 0.000 0.231 210 S C 1.868 176.512 174.600 0.073 0.000 1.022 210 S CA 0.849 59.074 58.200 0.041 0.000 0.983 210 S CB -0.075 63.128 63.200 0.005 0.000 0.803 210 S HN 0.237 nan 8.310 nan 0.000 0.480 211 Q N 1.197 121.040 119.800 0.072 0.000 2.083 211 Q HA 0.179 4.521 4.340 0.003 0.000 0.198 211 Q C 2.392 178.566 176.000 0.291 0.000 0.969 211 Q CA 1.210 57.098 55.803 0.141 0.000 0.838 211 Q CB -0.615 28.218 28.738 0.160 0.000 0.900 211 Q HN 0.643 nan 8.270 nan 0.000 0.436 212 I N 1.131 121.860 120.570 0.264 0.000 2.163 212 I HA -0.320 3.852 4.170 0.003 0.000 0.243 212 I C 1.778 178.142 176.117 0.412 0.000 1.085 212 I CA 1.251 62.771 61.300 0.366 0.000 1.347 212 I CB -0.438 37.762 38.000 0.333 0.000 1.044 212 I HN 0.290 nan 8.210 nan 0.000 0.408 213 N N 0.735 119.660 118.700 0.375 0.000 2.166 213 N HA -0.149 4.593 4.740 0.003 0.000 0.186 213 N C 1.997 177.769 175.510 0.437 0.000 1.019 213 N CA 1.046 54.349 53.050 0.422 0.000 0.856 213 N CB -0.162 38.580 38.487 0.425 0.000 0.993 213 N HN 0.346 nan 8.380 nan 0.000 0.426 214 A N 0.892 123.872 122.820 0.266 0.000 1.865 214 A HA -0.166 4.156 4.320 0.003 0.000 0.217 214 A C 1.735 179.424 177.584 0.175 0.000 1.191 214 A CA 1.279 53.383 52.037 0.111 0.000 0.623 214 A CB -1.165 17.759 19.000 -0.126 0.000 0.826 214 A HN 0.450 nan 8.150 nan 0.000 0.444 215 W N -0.798 120.668 121.300 0.276 0.000 2.374 215 W HA -0.048 4.611 4.660 -0.003 0.000 0.288 215 W C 2.026 178.773 176.519 0.379 0.000 1.218 215 W CA 0.815 58.395 57.345 0.392 0.000 1.245 215 W CB -0.329 29.354 29.460 0.371 0.000 1.126 215 W HN 0.382 nan 8.180 nan 0.000 0.545 216 L N -0.738 120.768 121.223 0.470 0.000 1.994 216 L HA -0.139 4.203 4.340 0.003 0.000 0.208 216 L C 2.076 178.983 176.870 0.062 0.000 1.071 216 L CA 1.907 56.868 54.840 0.201 0.000 0.745 216 L CB -1.242 40.877 42.059 0.100 0.000 0.892 216 L HN -0.059 nan 8.230 nan 0.000 0.431 217 F N -1.547 118.490 119.950 0.145 0.000 2.216 217 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 217 F C 2.265 178.145 175.800 0.134 0.000 1.085 217 F CA 1.653 59.710 58.000 0.095 0.000 1.326 217 F CB -0.566 38.478 39.000 0.074 0.000 1.027 217 F HN 0.180 nan 8.300 nan 0.000 0.497 218 F N 0.894 120.957 119.950 0.187 0.000 2.134 218 F HA -0.219 4.310 4.527 0.002 0.000 0.299 218 F C 2.545 178.386 175.800 0.068 0.000 1.097 218 F CA 1.647 59.719 58.000 0.120 0.000 1.264 218 F CB -0.783 38.288 39.000 0.119 0.000 1.001 218 F HN -0.060 nan 8.300 nan 0.000 0.479 219 Q N 0.255 119.994 119.800 -0.102 0.000 2.046 219 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 219 Q C 2.214 177.990 176.000 -0.374 0.000 0.975 219 Q CA 2.560 58.045 55.803 -0.530 0.000 0.836 219 Q CB -0.672 27.481 28.738 -0.975 0.000 0.896 219 Q HN 0.550 nan 8.270 nan 0.000 0.428 220 T N -1.988 112.419 114.554 -0.245 0.000 3.035 220 T HA -0.025 4.327 4.350 0.003 0.000 0.268 220 T C 1.683 176.292 174.700 -0.152 0.000 1.109 220 T CA 1.313 63.285 62.100 -0.212 0.000 1.119 220 T CB -0.112 68.635 68.868 -0.202 0.000 0.900 220 T HN 0.267 nan 8.240 nan 0.000 0.503 221 S N -0.925 114.725 115.700 -0.083 0.000 2.632 221 S HA 0.492 4.964 4.470 0.003 0.000 0.237 221 S C 1.712 176.292 174.600 -0.033 0.000 1.037 221 S CA 0.131 58.319 58.200 -0.020 0.000 1.009 221 S CB 0.339 63.599 63.200 0.100 0.000 0.974 221 S HN 0.545 nan 8.310 nan 0.000 0.544 222 G N -0.178 108.554 108.800 -0.113 0.000 2.801 222 G HA2 0.215 4.177 3.960 0.003 0.000 0.213 222 G HA3 0.215 4.177 3.960 0.003 0.000 0.213 222 G C 0.901 175.666 174.900 -0.226 0.000 1.052 222 G CA 0.041 45.067 45.100 -0.124 0.000 0.868 222 G HN 0.514 nan 8.290 nan 0.000 0.589 223 H N 0.096 118.884 119.070 -0.470 0.000 2.348 223 H HA 0.295 4.853 4.556 0.003 0.000 0.306 223 H C 2.708 177.726 175.328 -0.517 0.000 1.034 223 H CA 0.863 56.627 56.048 -0.474 0.000 1.395 223 H CB 0.382 29.802 29.762 -0.569 0.000 1.495 223 H HN 0.161 nan 8.280 nan 0.000 0.616 224 A N 1.887 124.218 122.820 -0.816 0.000 1.873 224 A HA -0.106 4.215 4.320 0.003 0.000 0.218 224 A C -0.280 176.828 177.584 -0.794 0.000 1.193 224 A CA 1.839 53.062 52.037 -1.357 0.000 0.629 224 A CB -1.569 16.632 19.000 -1.331 0.000 0.826 224 A HN 0.428 nan 8.150 nan 0.000 0.447 225 P HA -0.157 nan 4.420 nan 0.000 0.215 225 P C 1.582 178.761 177.300 -0.202 0.000 1.153 225 P CA 1.282 64.235 63.100 -0.244 0.000 0.853 225 P CB -0.139 31.473 31.700 -0.148 0.000 0.788 226 M N -1.681 117.819 119.600 -0.166 0.000 2.229 226 M HA -0.051 4.430 4.480 0.003 0.000 0.264 226 M C 2.157 178.434 176.300 -0.039 0.000 1.063 226 M CA 1.385 56.665 55.300 -0.033 0.000 1.114 226 M CB -1.400 31.238 32.600 0.064 0.000 1.387 226 M HN 0.004 nan 8.290 nan 0.000 0.420 227 I N -0.366 120.116 120.570 -0.147 0.000 2.286 227 I HA -0.152 4.020 4.170 0.003 0.000 0.245 227 I C 2.528 178.691 176.117 0.077 0.000 1.104 227 I CA 1.188 62.478 61.300 -0.017 0.000 1.397 227 I CB -0.867 37.100 38.000 -0.055 0.000 1.072 227 I HN 0.306 nan 8.210 nan 0.000 0.417 228 G N -0.030 108.769 108.800 -0.002 0.000 2.418 228 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 228 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 228 G C 1.566 176.488 174.900 0.036 0.000 1.158 228 G CA 0.482 45.637 45.100 0.093 0.000 0.771 228 G HN 0.243 nan 8.290 nan 0.000 0.545 229 Q N 0.555 120.270 119.800 -0.140 0.000 2.084 229 Q HA 0.142 4.483 4.340 0.003 0.000 0.202 229 Q C 2.865 178.834 176.000 -0.052 0.000 0.978 229 Q CA 1.454 57.055 55.803 -0.336 0.000 0.844 229 Q CB -0.763 27.305 28.738 -1.117 0.000 0.898 229 Q HN 0.423 nan 8.270 nan 0.000 0.426 230 A N 0.015 122.883 122.820 0.080 0.000 1.877 230 A HA -0.141 4.181 4.320 0.003 0.000 0.216 230 A C 2.132 179.842 177.584 0.211 0.000 1.186 230 A CA 1.197 53.385 52.037 0.251 0.000 0.620 230 A CB -0.777 18.370 19.000 0.245 0.000 0.822 230 A HN 0.369 nan 8.150 nan 0.000 0.443 231 L N -1.480 119.884 121.223 0.235 0.000 2.046 231 L HA -0.234 4.108 4.340 0.003 0.000 0.208 231 L C 2.671 179.724 176.870 0.305 0.000 1.077 231 L CA 1.906 56.942 54.840 0.325 0.000 0.747 231 L CB -0.612 41.691 42.059 0.406 0.000 0.896 231 L HN 0.689 nan 8.230 nan 0.000 0.432 232 H N -0.323 118.856 119.070 0.182 0.000 2.321 232 H HA -0.191 4.367 4.556 0.003 0.000 0.300 232 H C 1.963 177.261 175.328 -0.050 0.000 1.087 232 H CA 1.923 58.040 56.048 0.116 0.000 1.319 232 H CB -0.212 29.433 29.762 -0.194 0.000 1.379 232 H HN 0.204 nan 8.280 nan 0.000 0.501 233 F N -0.279 119.660 119.950 -0.019 0.000 2.325 233 F HA 0.040 4.568 4.527 0.002 0.000 0.299 233 F C 2.806 178.515 175.800 -0.152 0.000 1.090 233 F CA 0.890 58.835 58.000 -0.091 0.000 1.392 233 F CB -0.019 38.991 39.000 0.017 0.000 1.053 233 F HN 0.106 nan 8.300 nan 0.000 0.521 234 R N -0.887 119.563 120.500 -0.083 0.000 2.119 234 R HA -0.088 4.254 4.340 0.003 0.000 0.222 234 R C 0.896 176.794 176.300 -0.670 0.000 1.088 234 R CA 1.537 57.389 56.100 -0.412 0.000 0.984 234 R CB -0.055 29.866 30.300 -0.631 0.000 0.884 234 R HN 0.327 nan 8.270 nan 0.000 0.447 235 Y N -3.068 117.020 120.300 -0.354 0.000 2.425 235 Y HA 0.263 4.814 4.550 0.002 0.000 0.261 235 Y C 0.467 175.891 175.900 -0.793 0.000 1.084 235 Y CA -0.487 57.213 58.100 -0.667 0.000 1.248 235 Y CB 0.813 38.626 38.460 -1.079 0.000 1.270 235 Y HN -0.069 nan 8.280 nan 0.000 0.524 236 F N -2.001 117.911 119.950 -0.063 0.000 2.798 236 F HA 0.225 4.753 4.527 0.003 0.000 0.328 236 F C 0.986 176.623 175.800 -0.272 0.000 1.098 236 F CA -0.458 57.463 58.000 -0.131 0.000 1.172 236 F CB 0.147 39.127 39.000 -0.034 0.000 1.072 236 F HN 0.012 nan 8.300 nan 0.000 0.555 237 H N 0.439 119.254 119.070 -0.424 0.000 2.671 237 H HA 0.074 4.632 4.556 0.003 0.000 0.372 237 H C 1.053 176.391 175.328 0.017 0.000 1.227 237 H CA 0.445 56.351 56.048 -0.238 0.000 1.426 237 H CB 1.453 31.126 29.762 -0.148 0.000 1.480 237 H HN 0.037 nan 8.280 nan 0.000 0.611 238 S N 1.185 116.569 115.700 -0.526 0.000 2.419 238 S HA -0.151 4.321 4.470 0.003 0.000 0.233 238 S C 0.565 175.093 174.600 -0.120 0.000 1.016 238 S CA 1.159 59.188 58.200 -0.284 0.000 0.974 238 S CB -0.064 62.935 63.200 -0.335 0.000 0.786 238 S HN 0.652 nan 8.310 nan 0.000 0.492 239 Q N -0.022 119.754 119.800 -0.040 0.000 2.626 239 Q HA 0.525 4.867 4.340 0.003 0.000 0.300 239 Q C -1.266 174.855 176.000 0.202 0.000 0.988 239 Q CA -1.185 54.675 55.803 0.094 0.000 0.761 239 Q CB 1.303 30.100 28.738 0.097 0.000 1.494 239 Q HN -0.016 nan 8.270 nan 0.000 0.439 240 K N 1.143 121.622 120.400 0.131 0.000 2.276 240 K HA 0.454 4.776 4.320 0.003 0.000 0.283 240 K C -1.125 175.546 176.600 0.118 0.000 1.044 240 K CA -0.271 56.084 56.287 0.114 0.000 0.944 240 K CB 0.485 33.017 32.500 0.053 0.000 1.012 240 K HN 0.625 nan 8.250 nan 0.000 0.472 241 I N 5.261 125.898 120.570 0.110 0.000 2.714 241 I HA 0.154 4.326 4.170 0.003 0.000 0.276 241 I C 0.723 176.820 176.117 -0.035 0.000 1.196 241 I CA -0.499 60.817 61.300 0.026 0.000 1.068 241 I CB 1.472 39.457 38.000 -0.025 0.000 1.291 241 I HN 0.810 nan 8.210 nan 0.000 0.530 242 A N 3.250 126.056 122.820 -0.023 0.000 1.892 242 A HA -0.226 4.096 4.320 0.003 0.000 0.218 242 A C 2.409 179.955 177.584 -0.063 0.000 1.188 242 A CA 2.612 54.629 52.037 -0.034 0.000 0.631 242 A CB -0.532 18.453 19.000 -0.024 0.000 0.822 242 A HN 0.709 nan 8.150 nan 0.000 0.447 243 S N -0.017 115.633 115.700 -0.084 0.000 2.419 243 S HA 0.064 4.535 4.470 0.003 0.000 0.233 243 S C 1.987 176.478 174.600 -0.183 0.000 1.016 243 S CA 1.324 59.456 58.200 -0.112 0.000 0.974 243 S CB -0.589 62.550 63.200 -0.101 0.000 0.786 243 S HN 0.917 nan 8.310 nan 0.000 0.492 244 A N 1.630 124.296 122.820 -0.257 0.000 1.872 244 A HA 0.156 4.478 4.320 0.003 0.000 0.214 244 A C 2.395 179.877 177.584 -0.169 0.000 1.187 244 A CA 1.313 53.098 52.037 -0.420 0.000 0.614 244 A CB -1.054 17.355 19.000 -0.986 0.000 0.826 244 A HN 0.415 nan 8.150 nan 0.000 0.442 245 V N 0.259 120.145 119.914 -0.046 0.000 2.332 245 V HA -0.291 3.830 4.120 0.003 0.000 0.248 245 V C 2.521 178.653 176.094 0.062 0.000 1.055 245 V CA 2.404 64.762 62.300 0.097 0.000 1.038 245 V CB -0.713 31.137 31.823 0.045 0.000 0.651 245 V HN 0.763 nan 8.190 nan 0.000 0.450 246 E N 0.230 120.419 120.200 -0.018 0.000 2.106 246 E HA -0.248 4.103 4.350 0.003 0.000 0.192 246 E C 2.455 179.017 176.600 -0.064 0.000 0.984 246 E CA 1.094 57.481 56.400 -0.023 0.000 0.806 246 E CB -0.097 29.580 29.700 -0.038 0.000 0.750 246 E HN 0.523 nan 8.360 nan 0.000 0.458 247 R N -0.389 120.003 120.500 -0.180 0.000 2.083 247 R HA -0.208 4.134 4.340 0.003 0.000 0.237 247 R C 1.914 178.020 176.300 -0.323 0.000 1.137 247 R CA 1.986 57.892 56.100 -0.324 0.000 0.951 247 R CB -0.428 29.527 30.300 -0.575 0.000 0.851 247 R HN 0.295 nan 8.270 nan 0.000 0.434 248 Y N -0.096 120.222 120.300 0.029 0.000 2.337 248 Y HA -0.033 4.518 4.550 0.002 0.000 0.293 248 Y C 2.591 178.543 175.900 0.086 0.000 1.123 248 Y CA 1.344 59.485 58.100 0.068 0.000 1.201 248 Y CB -0.061 38.465 38.460 0.110 0.000 1.011 248 Y HN 0.108 nan 8.280 nan 0.000 0.545 249 T N -0.331 114.341 114.554 0.196 0.000 2.867 249 T HA -0.143 4.208 4.350 0.003 0.000 0.268 249 T C 1.125 175.921 174.700 0.158 0.000 1.057 249 T CA 1.547 63.751 62.100 0.173 0.000 1.136 249 T CB -0.268 68.678 68.868 0.131 0.000 0.874 249 T HN 0.303 nan 8.240 nan 0.000 0.466 250 D N 0.827 121.293 120.400 0.109 0.000 2.103 250 D HA -0.053 4.589 4.640 0.003 0.000 0.199 250 D C 2.209 178.588 176.300 0.132 0.000 0.978 250 D CA 0.889 54.953 54.000 0.106 0.000 0.829 250 D CB -0.312 40.519 40.800 0.050 0.000 0.981 250 D HN 0.316 nan 8.370 nan 0.000 0.464 251 E N 0.707 120.976 120.200 0.113 0.000 2.153 251 E HA -0.112 4.240 4.350 0.003 0.000 0.194 251 E C 1.943 178.644 176.600 0.169 0.000 0.988 251 E CA 0.587 57.064 56.400 0.129 0.000 0.811 251 E CB -0.151 29.620 29.700 0.119 0.000 0.746 251 E HN 0.030 nan 8.360 nan 0.000 0.466 252 V N 0.629 120.664 119.914 0.203 0.000 2.358 252 V HA -0.179 3.943 4.120 0.003 0.000 0.246 252 V C 2.367 178.677 176.094 0.359 0.000 1.047 252 V CA 2.040 64.495 62.300 0.258 0.000 1.035 252 V CB -0.449 31.546 31.823 0.286 0.000 0.658 252 V HN 0.241 nan 8.190 nan 0.000 0.452 253 R N -0.635 120.063 120.500 0.329 0.000 2.189 253 R HA -0.054 4.287 4.340 0.003 0.000 0.223 253 R C 2.517 179.005 176.300 0.313 0.000 1.092 253 R CA 0.632 56.968 56.100 0.393 0.000 0.989 253 R CB -0.236 30.288 30.300 0.374 0.000 0.876 253 R HN 0.351 nan 8.270 nan 0.000 0.457 254 R N 0.631 121.270 120.500 0.231 0.000 2.062 254 R HA -0.061 4.281 4.340 0.003 0.000 0.229 254 R C 2.096 178.504 176.300 0.181 0.000 1.128 254 R CA 1.142 57.357 56.100 0.192 0.000 0.960 254 R CB -0.330 30.064 30.300 0.157 0.000 0.855 254 R HN 0.061 nan 8.270 nan 0.000 0.432 255 V N 0.324 120.337 119.914 0.165 0.000 2.343 255 V HA -0.267 3.855 4.120 0.003 0.000 0.247 255 V C 1.984 178.068 176.094 -0.018 0.000 1.051 255 V CA 1.701 64.087 62.300 0.142 0.000 1.036 255 V CB -0.655 31.161 31.823 -0.013 0.000 0.654 255 V HN 0.317 nan 8.190 nan 0.000 0.451 256 Y N 1.041 121.273 120.300 -0.114 0.000 2.274 256 Y HA -0.133 4.420 4.550 0.004 0.000 0.290 256 Y C 2.484 178.099 175.900 -0.474 0.000 1.145 256 Y CA 1.440 59.232 58.100 -0.512 0.000 1.203 256 Y CB -0.778 36.941 38.460 -1.234 0.000 0.984 256 Y HN 0.304 nan 8.280 nan 0.000 0.533 257 G N -0.776 108.008 108.800 -0.027 0.000 2.422 257 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 257 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 257 G C 1.752 176.727 174.900 0.125 0.000 1.146 257 G CA 1.218 46.432 45.100 0.190 0.000 0.769 257 G HN 0.271 nan 8.290 nan 0.000 0.547 258 V N 1.130 121.119 119.914 0.124 0.000 2.295 258 V HA -0.198 3.924 4.120 0.003 0.000 0.246 258 V C 3.190 179.369 176.094 0.143 0.000 1.049 258 V CA 1.896 64.282 62.300 0.143 0.000 1.024 258 V CB -0.419 31.528 31.823 0.207 0.000 0.648 258 V HN 0.413 nan 8.190 nan 0.000 0.447 259 V N -0.676 119.282 119.914 0.072 0.000 2.358 259 V HA -0.196 3.926 4.120 0.003 0.000 0.246 259 V C 2.386 178.335 176.094 -0.242 0.000 1.047 259 V CA 2.356 64.551 62.300 -0.174 0.000 1.035 259 V CB -0.772 30.740 31.823 -0.518 0.000 0.658 259 V HN 0.560 nan 8.190 nan 0.000 0.452 260 E N 0.892 121.029 120.200 -0.105 0.000 2.049 260 E HA -0.311 4.041 4.350 0.003 0.000 0.198 260 E C 2.087 178.679 176.600 -0.013 0.000 1.007 260 E CA 2.536 58.934 56.400 -0.003 0.000 0.809 260 E CB -0.650 29.193 29.700 0.239 0.000 0.749 260 E HN 0.654 nan 8.360 nan 0.000 0.450 261 M N 0.132 119.751 119.600 0.031 0.000 2.080 261 M HA -0.120 4.362 4.480 0.003 0.000 0.260 261 M C 2.070 178.365 176.300 -0.008 0.000 1.068 261 M CA 2.345 57.663 55.300 0.031 0.000 1.109 261 M CB -0.510 32.124 32.600 0.056 0.000 1.342 261 M HN 0.197 nan 8.290 nan 0.000 0.405 262 A N -0.348 122.460 122.820 -0.020 0.000 1.930 262 A HA -0.045 4.277 4.320 0.003 0.000 0.217 262 A C 2.125 179.601 177.584 -0.180 0.000 1.175 262 A CA 1.525 53.538 52.037 -0.040 0.000 0.627 262 A CB -0.996 18.043 19.000 0.065 0.000 0.815 262 A HN 0.588 nan 8.150 nan 0.000 0.443 263 L N -0.913 120.134 121.223 -0.294 0.000 2.156 263 L HA -0.108 4.234 4.340 0.003 0.000 0.208 263 L C 3.019 179.766 176.870 -0.205 0.000 1.095 263 L CA 0.745 55.372 54.840 -0.355 0.000 0.770 263 L CB -0.450 41.312 42.059 -0.496 0.000 0.914 263 L HN 0.429 nan 8.230 nan 0.000 0.439 264 A N 0.148 122.894 122.820 -0.123 0.000 1.902 264 A HA -0.219 4.103 4.320 0.003 0.000 0.217 264 A C 2.169 179.723 177.584 -0.050 0.000 1.181 264 A CA 1.621 53.621 52.037 -0.062 0.000 0.623 264 A CB -0.354 18.640 19.000 -0.010 0.000 0.818 264 A HN 0.435 nan 8.150 nan 0.000 0.443 265 E N -0.650 119.521 120.200 -0.049 0.000 2.072 265 E HA -0.161 4.190 4.350 0.003 0.000 0.191 265 E C 2.280 178.852 176.600 -0.048 0.000 0.985 265 E CA 0.841 57.222 56.400 -0.031 0.000 0.801 265 E CB -0.134 29.557 29.700 -0.015 0.000 0.750 265 E HN 0.362 nan 8.360 nan 0.000 0.452 266 R N 0.758 121.206 120.500 -0.087 0.000 2.096 266 R HA -0.102 4.240 4.340 0.003 0.000 0.235 266 R C 2.253 178.491 176.300 -0.103 0.000 1.127 266 R CA 0.982 57.022 56.100 -0.100 0.000 0.968 266 R CB -0.572 29.635 30.300 -0.156 0.000 0.861 266 R HN 0.067 nan 8.270 nan 0.000 0.440 267 R N 1.548 121.977 120.500 -0.118 0.000 2.082 267 R HA -0.165 4.176 4.340 0.003 0.000 0.234 267 R C 2.171 178.442 176.300 -0.048 0.000 1.136 267 R CA 2.150 58.180 56.100 -0.116 0.000 0.935 267 R CB -0.478 29.741 30.300 -0.135 0.000 0.842 267 R HN 0.373 nan 8.270 nan 0.000 0.430 268 E N -0.592 119.598 120.200 -0.017 0.000 2.097 268 E HA -0.249 4.103 4.350 0.003 0.000 0.196 268 E C 1.772 178.375 176.600 0.005 0.000 1.000 268 E CA 1.457 57.862 56.400 0.008 0.000 0.804 268 E CB -0.242 29.468 29.700 0.017 0.000 0.740 268 E HN 0.487 nan 8.360 nan 0.000 0.454 269 A N 1.019 123.833 122.820 -0.010 0.000 1.883 269 A HA -0.192 4.130 4.320 0.003 0.000 0.217 269 A C 2.181 179.752 177.584 -0.021 0.000 1.186 269 A CA 1.496 53.527 52.037 -0.010 0.000 0.624 269 A CB -0.825 18.164 19.000 -0.017 0.000 0.822 269 A HN 0.393 nan 8.150 nan 0.000 0.444 270 L N -0.063 121.132 121.223 -0.045 0.000 1.989 270 L HA -0.155 4.187 4.340 0.003 0.000 0.211 270 L C 2.462 179.292 176.870 -0.066 0.000 1.071 270 L CA 2.085 56.880 54.840 -0.076 0.000 0.749 270 L CB -0.439 41.562 42.059 -0.096 0.000 0.890 270 L HN 0.187 nan 8.230 nan 0.000 0.431 271 V N -0.797 119.114 119.914 -0.005 0.000 2.255 271 V HA -0.362 3.759 4.120 0.003 0.000 0.247 271 V C 2.549 178.718 176.094 0.125 0.000 1.051 271 V CA 2.233 64.574 62.300 0.069 0.000 1.018 271 V CB -0.603 31.230 31.823 0.016 0.000 0.641 271 V HN 0.467 nan 8.190 nan 0.000 0.445 272 M N -0.334 119.329 119.600 0.105 0.000 2.149 272 M HA -0.163 4.319 4.480 0.003 0.000 0.261 272 M C 2.071 178.420 176.300 0.081 0.000 1.064 272 M CA 1.741 57.124 55.300 0.140 0.000 1.102 272 M CB -0.562 32.098 32.600 0.100 0.000 1.369 272 M HN 0.452 nan 8.290 nan 0.000 0.408 273 E N -0.375 119.837 120.200 0.021 0.000 2.028 273 E HA -0.160 4.192 4.350 0.003 0.000 0.190 273 E C 1.905 178.476 176.600 -0.048 0.000 0.984 273 E CA 1.161 57.550 56.400 -0.018 0.000 0.800 273 E CB -0.085 29.586 29.700 -0.048 0.000 0.758 273 E HN 0.489 nan 8.360 nan 0.000 0.448 274 L N 0.740 121.881 121.223 -0.136 0.000 2.068 274 L HA -0.050 4.291 4.340 0.003 0.000 0.204 274 L C 1.532 178.432 176.870 0.051 0.000 1.076 274 L CA 0.501 55.174 54.840 -0.279 0.000 0.753 274 L CB -0.142 41.322 42.059 -0.992 0.000 0.910 274 L HN 0.055 nan 8.230 nan 0.000 0.439 275 D N 1.354 121.914 120.400 0.267 0.000 2.541 275 D HA 0.022 4.664 4.640 0.003 0.000 0.231 275 D C -0.300 176.123 176.300 0.205 0.000 1.163 275 D CA 0.200 54.438 54.000 0.397 0.000 1.077 275 D CB 0.170 41.289 40.800 0.532 0.000 1.110 275 D HN 0.035 nan 8.370 nan 0.000 0.499 276 T N 1.844 116.479 114.554 0.134 0.000 2.907 276 T HA 0.041 4.393 4.350 0.003 0.000 0.298 276 T C 0.414 175.131 174.700 0.029 0.000 1.017 276 T CA -0.287 61.851 62.100 0.063 0.000 1.118 276 T CB 0.801 69.696 68.868 0.045 0.000 0.948 276 T HN 0.425 nan 8.240 nan 0.000 0.531 277 E N 1.950 122.146 120.200 -0.007 0.000 2.302 277 E HA -0.251 4.101 4.350 0.003 0.000 0.186 277 E C 0.269 176.816 176.600 -0.089 0.000 1.444 277 E CA 0.307 56.682 56.400 -0.041 0.000 0.671 277 E CB -0.812 28.874 29.700 -0.023 0.000 1.122 277 E HN 0.702 nan 8.360 nan 0.000 0.366 278 N N -1.096 117.500 118.700 -0.173 0.000 2.466 278 N HA -0.023 4.719 4.740 0.003 0.000 0.331 278 N C 0.860 175.964 175.510 -0.675 0.000 1.149 278 N CA 0.655 53.461 53.050 -0.408 0.000 2.034 278 N CB -0.860 37.445 38.487 -0.303 0.000 2.182 278 N HN 0.245 nan 8.380 nan 0.000 1.142 279 A N 0.918 123.597 122.820 -0.235 0.000 2.067 279 A HA 0.341 4.663 4.320 0.003 0.000 0.219 279 A C 2.144 179.702 177.584 -0.042 0.000 1.158 279 A CA 1.946 53.980 52.037 -0.006 0.000 0.661 279 A CB -0.397 18.659 19.000 0.093 0.000 0.801 279 A HN 0.384 nan 8.150 nan 0.000 0.452 280 A N -0.467 122.289 122.820 -0.107 0.000 1.970 280 A HA 0.367 4.689 4.320 0.003 0.000 0.216 280 A C 2.348 179.880 177.584 -0.087 0.000 1.170 280 A CA 1.428 53.425 52.037 -0.067 0.000 0.645 280 A CB -0.607 18.357 19.000 -0.061 0.000 0.816 280 A HN 0.854 nan 8.150 nan 0.000 0.447 281 A N -1.238 121.467 122.820 -0.193 0.000 1.930 281 A HA 0.051 4.372 4.320 0.003 0.000 0.215 281 A C 2.026 179.564 177.584 -0.077 0.000 1.176 281 A CA 1.044 52.978 52.037 -0.172 0.000 0.632 281 A CB -0.717 18.128 19.000 -0.259 0.000 0.819 281 A HN 0.614 nan 8.150 nan 0.000 0.445 282 Y N 0.486 120.786 120.300 -0.000 0.000 2.145 282 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 282 Y C 3.076 178.978 175.900 0.004 0.000 1.145 282 Y CA 1.032 59.132 58.100 0.001 0.000 1.148 282 Y CB -0.211 38.257 38.460 0.013 0.000 0.981 282 Y HN 0.283 nan 8.280 nan 0.000 0.507 283 S N 0.197 115.992 115.700 0.158 0.000 2.368 283 S HA -0.210 4.261 4.470 0.003 0.000 0.225 283 S C 2.158 176.790 174.600 0.054 0.000 1.030 283 S CA 1.041 59.295 58.200 0.090 0.000 0.999 283 S CB -0.554 62.683 63.200 0.062 0.000 0.844 283 S HN 0.501 nan 8.310 nan 0.000 0.459 284 A N 0.396 123.235 122.820 0.032 0.000 2.168 284 A HA 0.379 4.701 4.320 0.003 0.000 0.215 284 A C 1.904 179.501 177.584 0.022 0.000 1.152 284 A CA 1.212 53.259 52.037 0.016 0.000 0.716 284 A CB -1.035 17.962 19.000 -0.005 0.000 0.794 284 A HN 0.956 nan 8.150 nan 0.000 0.465 285 G N -1.339 107.487 108.800 0.043 0.000 2.184 285 G HA2 -0.368 3.594 3.960 0.003 0.000 0.264 285 G HA3 -0.368 3.594 3.960 0.003 0.000 0.264 285 G C 1.089 176.008 174.900 0.031 0.000 0.975 285 G CA 1.468 46.594 45.100 0.043 0.000 0.642 285 G HN 1.354 nan 8.290 nan 0.000 0.536 286 T N -2.062 112.502 114.554 0.016 0.000 3.163 286 T HA 0.394 4.745 4.350 0.003 0.000 0.260 286 T C 0.723 175.427 174.700 0.007 0.000 1.156 286 T CA 1.521 63.622 62.100 0.001 0.000 1.072 286 T CB 0.211 69.069 68.868 -0.017 0.000 0.937 286 T HN 0.784 nan 8.240 nan 0.000 0.528 287 T N 3.019 117.598 114.554 0.041 0.000 3.159 287 T HA 0.423 4.774 4.350 0.003 0.000 0.343 287 T C -3.163 171.628 174.700 0.152 0.000 1.364 287 T CA -1.199 60.946 62.100 0.075 0.000 1.102 287 T CB 2.550 71.450 68.868 0.052 0.000 1.263 287 T HN -0.057 nan 8.240 nan 0.000 0.477 288 P HA 0.208 nan 4.420 nan 0.000 0.276 288 P C 0.691 177.951 177.300 -0.066 0.000 1.230 288 P CA -0.410 62.688 63.100 -0.003 0.000 0.776 288 P CB 0.923 32.581 31.700 -0.070 0.000 0.888 289 M N 3.192 122.655 119.600 -0.228 0.000 2.229 289 M HA -0.153 4.329 4.480 0.003 0.000 0.264 289 M C 1.803 177.699 176.300 -0.672 0.000 1.063 289 M CA 1.951 56.885 55.300 -0.610 0.000 1.114 289 M CB -0.298 32.056 32.600 -0.411 0.000 1.387 289 M HN 0.420 nan 8.290 nan 0.000 0.420 290 S N -0.388 114.803 115.700 -0.850 0.000 2.528 290 S HA -0.180 4.292 4.470 0.003 0.000 0.244 290 S C 1.331 175.438 174.600 -0.821 0.000 0.982 290 S CA 0.957 58.167 58.200 -1.650 0.000 0.953 290 S CB -0.578 61.923 63.200 -1.165 0.000 0.754 290 S HN 0.670 nan 8.310 nan 0.000 0.529 291 Q N 1.046 120.598 119.800 -0.412 0.000 2.280 291 Q HA 0.268 4.610 4.340 0.003 0.000 0.201 291 Q C -0.254 175.704 176.000 -0.070 0.000 0.890 291 Q CA -0.218 55.485 55.803 -0.167 0.000 0.947 291 Q CB 0.479 29.178 28.738 -0.065 0.000 1.081 291 Q HN 0.479 nan 8.270 nan 0.000 0.502 292 S N 0.515 116.152 115.700 -0.105 0.000 2.580 292 S HA 0.203 4.675 4.470 0.003 0.000 0.274 292 S C 0.973 175.548 174.600 -0.041 0.000 1.329 292 S CA -0.487 57.703 58.200 -0.017 0.000 1.036 292 S CB 1.059 64.242 63.200 -0.028 0.000 0.919 292 S HN 0.275 nan 8.310 nan 0.000 0.515 293 R N 0.614 120.976 120.500 -0.230 0.000 2.316 293 R HA 0.030 4.371 4.340 0.003 0.000 0.202 293 R C 0.302 176.423 176.300 -0.298 0.000 1.029 293 R CA 0.911 56.836 56.100 -0.291 0.000 1.018 293 R CB -0.255 29.762 30.300 -0.472 0.000 0.888 293 R HN 0.642 nan 8.270 nan 0.000 0.471 294 F N -1.368 118.539 119.950 -0.072 0.000 2.664 294 F HA 0.114 4.645 4.527 0.005 0.000 0.303 294 F C 1.505 177.336 175.800 0.051 0.000 1.092 294 F CA -0.504 57.339 58.000 -0.261 0.000 1.305 294 F CB -0.012 38.741 39.000 -0.412 0.000 1.054 294 F HN -0.083 nan 8.300 nan 0.000 0.565 295 F N 1.045 121.058 119.950 0.105 0.000 2.408 295 F HA -0.162 4.367 4.527 0.004 0.000 0.300 295 F C 1.015 176.893 175.800 0.130 0.000 1.090 295 F CA 1.248 59.289 58.000 0.069 0.000 1.427 295 F CB 0.132 39.134 39.000 0.004 0.000 1.070 295 F HN -0.083 nan 8.300 nan 0.000 0.549 296 D N -1.842 118.675 120.400 0.195 0.000 2.503 296 D HA 0.051 4.692 4.640 0.003 0.000 0.218 296 D C -0.444 176.021 176.300 0.275 0.000 1.183 296 D CA -0.032 54.054 54.000 0.142 0.000 0.827 296 D CB -0.149 40.749 40.800 0.164 0.000 1.034 296 D HN 0.060 nan 8.370 nan 0.000 0.510 297 Y N 1.232 121.556 120.300 0.040 0.000 2.457 297 Y HA 0.220 4.771 4.550 0.002 0.000 0.341 297 Y C -1.714 173.992 175.900 -0.323 0.000 1.240 297 Y CA -1.956 56.108 58.100 -0.059 0.000 1.437 297 Y CB -0.071 38.399 38.460 0.017 0.000 1.328 297 Y HN -0.173 nan 8.280 nan 0.000 0.588 298 P HA 0.037 nan 4.420 nan 0.000 0.263 298 P C -1.040 175.804 177.300 -0.760 0.000 1.195 298 P CA 0.291 62.831 63.100 -0.933 0.000 0.762 298 P CB 0.481 31.717 31.700 -0.773 0.000 0.799 299 V N 5.119 124.505 119.914 -0.881 0.000 2.604 299 V HA 0.518 4.640 4.120 0.003 0.000 0.305 299 V C -0.853 174.763 176.094 -0.797 0.000 1.043 299 V CA -0.328 61.590 62.300 -0.637 0.000 0.888 299 V CB 1.261 32.865 31.823 -0.364 0.000 0.995 299 V HN 0.583 nan 8.190 nan 0.000 0.429 300 W N 3.897 125.182 121.300 -0.025 0.000 2.902 300 W HA 0.566 5.228 4.660 0.003 0.000 0.346 300 W C 0.877 177.311 176.519 -0.143 0.000 1.139 300 W CA -0.742 56.603 57.345 0.001 0.000 1.139 300 W CB 1.436 30.920 29.460 0.040 0.000 1.439 300 W HN 0.358 nan 8.180 nan 0.000 0.558 301 L N 1.109 122.364 121.223 0.054 0.000 2.017 301 L HA -0.059 4.283 4.340 0.003 0.000 0.208 301 L C 0.381 177.208 176.870 -0.071 0.000 1.073 301 L CA 1.024 55.696 54.840 -0.280 0.000 0.745 301 L CB -0.703 40.941 42.059 -0.691 0.000 0.894 301 L HN 0.153 nan 8.230 nan 0.000 0.432 302 V N -0.951 118.995 119.914 0.053 0.000 2.656 302 V HA 0.527 4.649 4.120 0.003 0.000 0.307 302 V C 0.640 176.777 176.094 0.072 0.000 1.051 302 V CA -0.498 61.854 62.300 0.087 0.000 0.893 302 V CB 1.216 33.114 31.823 0.125 0.000 0.999 302 V HN 0.408 nan 8.190 nan 0.000 0.426 303 G N 3.113 111.943 108.800 0.050 0.000 2.341 303 G HA2 -0.260 3.702 3.960 0.003 0.000 0.292 303 G HA3 -0.260 3.702 3.960 0.003 0.000 0.292 303 G C 0.145 175.076 174.900 0.052 0.000 1.021 303 G CA 0.606 45.722 45.100 0.028 0.000 0.905 303 G HN 1.126 nan 8.290 nan 0.000 0.508 304 D N -1.563 118.895 120.400 0.097 0.000 2.782 304 D HA -0.193 4.449 4.640 0.003 0.000 0.231 304 D C 0.802 177.237 176.300 0.224 0.000 1.163 304 D CA 2.080 56.174 54.000 0.157 0.000 0.680 304 D CB -0.576 40.272 40.800 0.079 0.000 1.062 304 D HN 1.244 nan 8.370 nan 0.000 0.425 305 K N -1.385 119.111 120.400 0.161 0.000 2.532 305 K HA 0.562 4.883 4.320 0.003 0.000 0.265 305 K C -0.869 175.446 176.600 -0.474 0.000 0.948 305 K CA -1.317 54.920 56.287 -0.083 0.000 0.842 305 K CB 1.588 34.036 32.500 -0.087 0.000 1.392 305 K HN -0.023 nan 8.250 nan 0.000 0.436 306 L N 2.442 123.053 121.223 -1.021 0.000 2.499 306 L HA 0.232 4.574 4.340 0.003 0.000 0.273 306 L C -0.442 176.134 176.870 -0.490 0.000 1.195 306 L CA 1.425 55.538 54.840 -1.212 0.000 0.882 306 L CB 0.473 41.799 42.059 -1.222 0.000 1.133 306 L HN 0.948 nan 8.230 nan 0.000 0.483 307 T N 1.628 116.012 114.554 -0.283 0.000 2.838 307 T HA 0.397 4.749 4.350 0.003 0.000 0.292 307 T C 1.271 175.962 174.700 -0.014 0.000 1.113 307 T CA -0.171 61.885 62.100 -0.074 0.000 1.008 307 T CB 0.574 69.476 68.868 0.056 0.000 1.259 307 T HN 0.646 nan 8.240 nan 0.000 0.520 308 I N -0.764 119.839 120.570 0.055 0.000 2.916 308 I HA 0.174 4.345 4.170 0.003 0.000 0.267 308 I C 2.353 178.554 176.117 0.141 0.000 1.263 308 I CA 1.034 62.363 61.300 0.049 0.000 1.471 308 I CB -0.801 37.206 38.000 0.012 0.000 1.089 308 I HN 0.661 nan 8.210 nan 0.000 0.468 309 A N 1.836 124.788 122.820 0.220 0.000 1.898 309 A HA -0.162 4.159 4.320 0.003 0.000 0.216 309 A C 2.022 179.879 177.584 0.455 0.000 1.181 309 A CA 1.895 54.143 52.037 0.351 0.000 0.620 309 A CB -0.554 18.660 19.000 0.356 0.000 0.819 309 A HN 0.518 nan 8.150 nan 0.000 0.442 310 D N 0.240 120.849 120.400 0.348 0.000 2.091 310 D HA -0.080 4.562 4.640 0.003 0.000 0.199 310 D C 1.986 178.419 176.300 0.222 0.000 0.980 310 D CA 1.152 55.420 54.000 0.447 0.000 0.831 310 D CB -0.372 40.670 40.800 0.404 0.000 0.987 310 D HN 0.409 nan 8.370 nan 0.000 0.460 311 L N 1.259 122.529 121.223 0.079 0.000 2.189 311 L HA -0.181 4.160 4.340 0.003 0.000 0.214 311 L C 2.639 179.565 176.870 0.092 0.000 1.097 311 L CA 0.790 55.640 54.840 0.017 0.000 0.764 311 L CB -0.488 41.548 42.059 -0.038 0.000 0.900 311 L HN -0.023 nan 8.230 nan 0.000 0.436 312 A N -0.020 122.893 122.820 0.154 0.000 1.940 312 A HA -0.195 4.127 4.320 0.003 0.000 0.219 312 A C 1.925 179.571 177.584 0.103 0.000 1.176 312 A CA 1.576 53.664 52.037 0.084 0.000 0.631 312 A CB -0.666 18.321 19.000 -0.021 0.000 0.814 312 A HN 0.365 nan 8.150 nan 0.000 0.446 313 F N -0.607 119.441 119.950 0.164 0.000 2.512 313 F HA -0.011 4.516 4.527 0.000 0.000 0.296 313 F C 2.228 178.144 175.800 0.193 0.000 1.110 313 F CA 0.670 58.795 58.000 0.210 0.000 1.446 313 F CB -0.490 38.623 39.000 0.188 0.000 1.092 313 F HN -0.006 nan 8.300 nan 0.000 0.554 314 V N 1.281 121.303 119.914 0.181 0.000 2.231 314 V HA -0.281 3.841 4.120 0.003 0.000 0.248 314 V C -0.126 176.033 176.094 0.108 0.000 1.054 314 V CA 2.220 64.558 62.300 0.063 0.000 1.015 314 V CB -1.989 29.814 31.823 -0.033 0.000 0.638 314 V HN 0.186 nan 8.190 nan 0.000 0.444 315 P HA -0.178 nan 4.420 nan 0.000 0.216 315 P C 1.272 178.512 177.300 -0.100 0.000 1.153 315 P CA 1.885 64.945 63.100 -0.068 0.000 0.858 315 P CB -0.152 31.463 31.700 -0.141 0.000 0.789 316 W N -0.517 120.896 121.300 0.189 0.000 2.453 316 W HA 0.042 4.703 4.660 0.002 0.000 0.289 316 W C 2.119 178.826 176.519 0.313 0.000 1.215 316 W CA 0.681 58.163 57.345 0.229 0.000 1.297 316 W CB -1.538 28.063 29.460 0.235 0.000 1.113 316 W HN -0.033 nan 8.180 nan 0.000 0.551 317 N N 0.381 119.427 118.700 0.577 0.000 2.348 317 N HA -0.206 4.536 4.740 0.003 0.000 0.185 317 N C 1.531 177.208 175.510 0.278 0.000 1.019 317 N CA 0.752 54.099 53.050 0.496 0.000 0.880 317 N CB -0.349 38.375 38.487 0.395 0.000 0.965 317 N HN 0.173 nan 8.380 nan 0.000 0.437 318 N N 0.932 119.744 118.700 0.187 0.000 2.494 318 N HA -0.057 4.684 4.740 0.003 0.000 0.182 318 N C 1.034 176.588 175.510 0.074 0.000 1.076 318 N CA 0.771 53.870 53.050 0.082 0.000 0.908 318 N CB 0.523 39.006 38.487 -0.008 0.000 0.967 318 N HN 0.163 nan 8.380 nan 0.000 0.449 319 V N -2.055 117.934 119.914 0.125 0.000 3.398 319 V HA 0.134 4.255 4.120 0.003 0.000 0.298 319 V C 1.812 178.013 176.094 0.180 0.000 1.496 319 V CA 0.027 62.396 62.300 0.116 0.000 1.044 319 V CB -0.242 31.622 31.823 0.069 0.000 0.880 319 V HN -0.006 nan 8.190 nan 0.000 0.443 320 V N -0.246 119.803 119.914 0.224 0.000 2.867 320 V HA -0.175 3.947 4.120 0.003 0.000 0.260 320 V C 2.243 178.437 176.094 0.165 0.000 1.099 320 V CA 2.028 64.463 62.300 0.226 0.000 1.122 320 V CB -1.283 30.681 31.823 0.235 0.000 0.708 320 V HN 0.744 nan 8.190 nan 0.000 0.490 321 D N 1.212 121.691 120.400 0.133 0.000 2.263 321 D HA -0.264 4.378 4.640 0.003 0.000 0.208 321 D C 2.013 178.388 176.300 0.125 0.000 0.971 321 D CA 1.238 55.302 54.000 0.106 0.000 0.867 321 D CB -0.324 40.525 40.800 0.082 0.000 0.929 321 D HN 0.492 nan 8.370 nan 0.000 0.492 322 R N 0.633 121.223 120.500 0.150 0.000 2.280 322 R HA 0.073 4.415 4.340 0.003 0.000 0.207 322 R C 1.966 178.438 176.300 0.287 0.000 1.043 322 R CA 0.670 56.889 56.100 0.198 0.000 1.006 322 R CB -0.184 30.212 30.300 0.161 0.000 0.885 322 R HN 0.455 nan 8.270 nan 0.000 0.467 323 I N -4.212 116.491 120.570 0.221 0.000 3.927 323 I HA 0.441 4.612 4.170 0.003 0.000 0.332 323 I C 0.569 176.765 176.117 0.132 0.000 1.485 323 I CA 0.012 61.421 61.300 0.182 0.000 1.131 323 I CB 0.829 38.945 38.000 0.193 0.000 1.092 323 I HN 0.096 nan 8.210 nan 0.000 0.410 324 G N 2.216 111.090 108.800 0.123 0.000 2.143 324 G HA2 -0.235 3.727 3.960 0.003 0.000 0.249 324 G HA3 -0.235 3.727 3.960 0.003 0.000 0.249 324 G C 0.007 174.958 174.900 0.085 0.000 0.981 324 G CA 0.064 45.218 45.100 0.090 0.000 0.665 324 G HN 0.494 nan 8.290 nan 0.000 0.528 325 I N 0.988 121.619 120.570 0.102 0.000 2.315 325 I HA 0.225 4.397 4.170 0.003 0.000 0.291 325 I C 0.408 176.563 176.117 0.063 0.000 1.006 325 I CA -0.441 60.916 61.300 0.094 0.000 1.265 325 I CB 1.416 39.482 38.000 0.110 0.000 1.387 325 I HN 0.229 nan 8.210 nan 0.000 0.475 326 N N 6.767 125.489 118.700 0.037 0.000 2.609 326 N HA 0.322 5.064 4.740 0.003 0.000 0.234 326 N C 1.035 176.547 175.510 0.003 0.000 1.001 326 N CA -0.415 52.641 53.050 0.009 0.000 0.926 326 N CB 0.832 39.304 38.487 -0.024 0.000 1.130 326 N HN 0.592 nan 8.380 nan 0.000 0.510 327 I N 2.803 123.408 120.570 0.057 0.000 2.163 327 I HA -0.307 3.864 4.170 0.003 0.000 0.243 327 I C 2.501 178.641 176.117 0.040 0.000 1.085 327 I CA 1.173 62.559 61.300 0.143 0.000 1.347 327 I CB -0.191 37.937 38.000 0.213 0.000 1.044 327 I HN 0.625 nan 8.210 nan 0.000 0.408 328 K N 1.291 121.595 120.400 -0.161 0.000 2.113 328 K HA -0.207 4.115 4.320 0.003 0.000 0.208 328 K C 2.017 178.420 176.600 -0.328 0.000 1.047 328 K CA 1.657 57.582 56.287 -0.604 0.000 0.928 328 K CB -0.056 31.890 32.500 -0.923 0.000 0.716 328 K HN 0.315 nan 8.250 nan 0.000 0.446 329 I N 0.145 120.584 120.570 -0.218 0.000 2.339 329 I HA -0.165 4.007 4.170 0.003 0.000 0.245 329 I C 1.993 177.977 176.117 -0.222 0.000 1.096 329 I CA 1.035 62.225 61.300 -0.183 0.000 1.408 329 I CB -0.117 37.797 38.000 -0.143 0.000 1.092 329 I HN 0.202 nan 8.210 nan 0.000 0.423 330 E N 0.466 120.485 120.200 -0.302 0.000 2.076 330 E HA -0.031 4.320 4.350 0.003 0.000 0.190 330 E C -0.202 175.810 176.600 -0.980 0.000 0.979 330 E CA 0.978 56.972 56.400 -0.676 0.000 0.807 330 E CB 0.189 29.389 29.700 -0.834 0.000 0.761 330 E HN 0.307 nan 8.360 nan 0.000 0.454 331 F N -0.109 119.852 119.950 0.018 0.000 2.691 331 F HA 0.293 4.822 4.527 0.004 0.000 0.371 331 F C -2.149 173.704 175.800 0.089 0.000 1.159 331 F CA -2.387 55.652 58.000 0.065 0.000 1.174 331 F CB 1.506 40.574 39.000 0.113 0.000 1.419 331 F HN -0.150 nan 8.300 nan 0.000 0.514 332 P HA -0.227 nan 4.420 nan 0.000 0.215 332 P C 1.547 178.958 177.300 0.186 0.000 1.163 332 P CA 1.707 64.892 63.100 0.142 0.000 0.894 332 P CB 0.399 32.153 31.700 0.089 0.000 0.791 333 E N -0.770 119.508 120.200 0.129 0.000 2.150 333 E HA -0.081 4.271 4.350 0.003 0.000 0.193 333 E C 2.077 178.751 176.600 0.123 0.000 0.985 333 E CA 0.844 57.275 56.400 0.051 0.000 0.814 333 E CB -0.841 28.833 29.700 -0.044 0.000 0.752 333 E HN 0.118 nan 8.360 nan 0.000 0.466 334 V N 0.878 120.928 119.914 0.226 0.000 2.515 334 V HA -0.237 3.884 4.120 0.003 0.000 0.250 334 V C 2.146 178.517 176.094 0.460 0.000 1.058 334 V CA 1.451 63.977 62.300 0.377 0.000 1.064 334 V CB -0.640 31.437 31.823 0.422 0.000 0.675 334 V HN 0.210 nan 8.190 nan 0.000 0.461 335 Y N 1.547 121.980 120.300 0.221 0.000 2.114 335 Y HA -0.239 4.313 4.550 0.003 0.000 0.284 335 Y C 2.481 178.433 175.900 0.086 0.000 1.143 335 Y CA 1.879 60.062 58.100 0.139 0.000 1.135 335 Y CB -0.282 38.229 38.460 0.085 0.000 0.980 335 Y HN 0.154 nan 8.280 nan 0.000 0.499 336 K N -1.117 119.316 120.400 0.055 0.000 2.063 336 K HA -0.245 4.077 4.320 0.003 0.000 0.208 336 K C 1.898 178.470 176.600 -0.048 0.000 1.048 336 K CA 1.815 58.031 56.287 -0.118 0.000 0.928 336 K CB -0.705 31.781 32.500 -0.024 0.000 0.713 336 K HN 0.513 nan 8.250 nan 0.000 0.442 337 W N 1.362 122.591 121.300 -0.119 0.000 2.378 337 W HA -0.188 4.472 4.660 -0.000 0.000 0.313 337 W C 2.403 178.907 176.519 -0.026 0.000 1.197 337 W CA 1.914 59.193 57.345 -0.109 0.000 1.304 337 W CB -0.886 28.500 29.460 -0.124 0.000 1.148 337 W HN -0.033 nan 8.180 nan 0.000 0.494 338 T N 0.419 114.961 114.554 -0.020 0.000 2.821 338 T HA -0.152 4.200 4.350 0.003 0.000 0.267 338 T C 1.936 176.516 174.700 -0.200 0.000 1.046 338 T CA 1.717 63.696 62.100 -0.202 0.000 1.139 338 T CB -0.299 68.556 68.868 -0.021 0.000 0.871 338 T HN -0.132 nan 8.240 nan 0.000 0.454 339 K N 0.529 120.753 120.400 -0.293 0.000 2.097 339 K HA -0.021 4.300 4.320 0.003 0.000 0.205 339 K C 2.171 178.622 176.600 -0.248 0.000 1.050 339 K CA 1.120 57.194 56.287 -0.355 0.000 0.938 339 K CB -0.737 31.405 32.500 -0.596 0.000 0.718 339 K HN 0.540 nan 8.250 nan 0.000 0.442 340 H N 0.440 119.424 119.070 -0.144 0.000 2.353 340 H HA 0.013 4.572 4.556 0.004 0.000 0.300 340 H C 2.153 177.494 175.328 0.023 0.000 1.090 340 H CA 1.426 57.437 56.048 -0.061 0.000 1.327 340 H CB -0.016 29.690 29.762 -0.095 0.000 1.383 340 H HN 0.157 nan 8.280 nan 0.000 0.508 341 M N -0.561 119.116 119.600 0.128 0.000 2.132 341 M HA -0.149 4.333 4.480 0.003 0.000 0.263 341 M C 2.213 178.501 176.300 -0.019 0.000 1.065 341 M CA 1.119 56.452 55.300 0.056 0.000 1.122 341 M CB -0.072 32.483 32.600 -0.074 0.000 1.365 341 M HN 0.136 nan 8.290 nan 0.000 0.411 342 M N -0.382 119.181 119.600 -0.062 0.000 2.296 342 M HA -0.118 4.364 4.480 0.003 0.000 0.265 342 M C 1.811 178.079 176.300 -0.052 0.000 1.064 342 M CA 1.511 56.770 55.300 -0.070 0.000 1.109 342 M CB -0.964 31.581 32.600 -0.093 0.000 1.396 342 M HN 0.259 nan 8.290 nan 0.000 0.430 343 R N -0.179 120.298 120.500 -0.039 0.000 2.276 343 R HA 0.077 4.418 4.340 0.003 0.000 0.203 343 R C 0.417 176.714 176.300 -0.006 0.000 1.017 343 R CA 0.057 56.142 56.100 -0.026 0.000 1.010 343 R CB -0.011 30.277 30.300 -0.020 0.000 0.900 343 R HN 0.383 nan 8.270 nan 0.000 0.469 344 R N 1.391 121.891 120.500 0.001 0.000 2.489 344 R HA 0.022 4.364 4.340 0.003 0.000 0.287 344 R C -1.813 174.478 176.300 -0.014 0.000 1.053 344 R CA -1.389 54.709 56.100 -0.003 0.000 1.036 344 R CB 0.255 30.548 30.300 -0.012 0.000 0.966 344 R HN -0.088 nan 8.270 nan 0.000 0.432 345 P HA -0.252 nan 4.420 nan 0.000 0.215 345 P C 1.005 178.302 177.300 -0.006 0.000 1.157 345 P CA 1.687 64.782 63.100 -0.008 0.000 0.874 345 P CB 0.160 31.856 31.700 -0.006 0.000 0.790 346 A N -0.823 121.989 122.820 -0.013 0.000 1.940 346 A HA -0.174 4.148 4.320 0.003 0.000 0.219 346 A C 2.317 179.903 177.584 0.003 0.000 1.176 346 A CA 1.984 54.017 52.037 -0.007 0.000 0.631 346 A CB -1.723 17.255 19.000 -0.036 0.000 0.814 346 A HN 0.061 nan 8.150 nan 0.000 0.446 347 V N 0.030 119.935 119.914 -0.015 0.000 2.379 347 V HA -0.221 3.901 4.120 0.003 0.000 0.245 347 V C 2.381 178.467 176.094 -0.014 0.000 1.044 347 V CA 1.819 64.109 62.300 -0.016 0.000 1.036 347 V CB -0.666 31.136 31.823 -0.036 0.000 0.664 347 V HN 0.567 nan 8.190 nan 0.000 0.453 348 I N 0.152 120.711 120.570 -0.018 0.000 2.286 348 I HA -0.259 3.912 4.170 0.003 0.000 0.248 348 I C 2.586 178.701 176.117 -0.003 0.000 1.115 348 I CA 1.741 63.027 61.300 -0.024 0.000 1.392 348 I CB -0.410 37.576 38.000 -0.022 0.000 1.065 348 I HN 0.299 nan 8.210 nan 0.000 0.418 349 K N 1.546 121.958 120.400 0.019 0.000 2.057 349 K HA -0.203 4.119 4.320 0.003 0.000 0.207 349 K C 2.164 178.819 176.600 0.091 0.000 1.049 349 K CA 1.618 57.932 56.287 0.045 0.000 0.931 349 K CB -0.075 32.454 32.500 0.049 0.000 0.714 349 K HN 0.295 nan 8.250 nan 0.000 0.440 350 A N 0.877 123.766 122.820 0.115 0.000 1.897 350 A HA -0.067 4.255 4.320 0.003 0.000 0.215 350 A C 1.945 179.669 177.584 0.234 0.000 1.181 350 A CA 0.908 53.072 52.037 0.212 0.000 0.620 350 A CB -0.404 18.714 19.000 0.195 0.000 0.821 350 A HN 0.263 nan 8.150 nan 0.000 0.443 351 L N -0.191 121.047 121.223 0.024 0.000 2.191 351 L HA -0.058 4.283 4.340 0.003 0.000 0.212 351 L C 2.405 179.187 176.870 -0.148 0.000 1.103 351 L CA 1.509 56.199 54.840 -0.249 0.000 0.769 351 L CB -0.671 41.226 42.059 -0.270 0.000 0.908 351 L HN 0.320 nan 8.230 nan 0.000 0.438 352 R N -0.774 119.722 120.500 -0.007 0.000 2.276 352 R HA 0.154 4.496 4.340 0.003 0.000 0.203 352 R C 1.326 177.689 176.300 0.105 0.000 1.017 352 R CA 0.669 56.779 56.100 0.016 0.000 1.010 352 R CB -0.124 30.184 30.300 0.012 0.000 0.900 352 R HN 0.416 nan 8.270 nan 0.000 0.469 353 G N 1.084 110.024 108.800 0.234 0.000 2.141 353 G HA2 -0.278 3.683 3.960 0.003 0.000 0.242 353 G HA3 -0.278 3.683 3.960 0.003 0.000 0.242 353 G C -0.175 174.845 174.900 0.200 0.000 0.982 353 G CA 0.079 45.376 45.100 0.328 0.000 0.662 353 G HN 0.385 nan 8.290 nan 0.000 0.527 354 E N 0.000 120.280 120.200 0.134 0.000 2.725 354 E HA 0.000 4.352 4.350 0.003 0.000 0.291 354 E CA 0.000 56.432 56.400 0.054 0.000 0.976 354 E CB 0.000 29.720 29.700 0.033 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440