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 3mc4_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPIWHSIRAE AEEATRNDPV LGAFLYATIL NQPSLEEAVM HRIAERLGHP DATA SEQUENCE DVSADILRQT FDTMLEANPE WSHVLRVDIQ AVYDRDPAYS RFMDPVLYLK DATA SEQUENCE GFHAIQTHRL AHWLYKQGRK DFAYYLQSRS SSIFQTDIHP AARLGSGLFL DATA SEQUENCE DHATGLVVGE TAVVEDNVSI LHGVTLGGTX XXXGDRHPKI RQGVLIGAGA DATA SEQUENCE KILGNIQVGQ XSKIAAGSVV LKSVPHNVTV AGVPARIIGE TG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.289 176.300 -0.019 0.000 2.045 9 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 9 D CB 0.000 40.843 40.800 0.071 0.000 0.688 10 P HA -0.089 nan 4.420 nan 0.000 0.215 10 P C 1.940 179.075 177.300 -0.276 0.000 1.153 10 P CA 0.697 63.697 63.100 -0.167 0.000 0.853 10 P CB 0.602 32.180 31.700 -0.203 0.000 0.788 11 I N -1.566 118.777 120.570 -0.379 0.000 2.179 11 I HA -0.210 3.961 4.170 0.000 0.000 0.242 11 I C 2.780 178.776 176.117 -0.202 0.000 1.088 11 I CA 1.506 62.456 61.300 -0.583 0.000 1.357 11 I CB -0.785 36.899 38.000 -0.526 0.000 1.051 11 I HN 0.064 nan 8.210 nan 0.000 0.409 12 W N 1.718 122.868 121.300 -0.250 0.000 2.358 12 W HA -0.266 4.395 4.660 0.000 0.000 0.303 12 W C 2.666 179.106 176.519 -0.132 0.000 1.208 12 W CA 1.601 58.843 57.345 -0.171 0.000 1.274 12 W CB -0.364 29.014 29.460 -0.136 0.000 1.138 12 W HN 0.293 nan 8.180 nan 0.000 0.515 13 H N 0.241 119.192 119.070 -0.197 0.000 2.319 13 H HA -0.149 4.407 4.556 0.000 0.000 0.299 13 H C 2.184 177.346 175.328 -0.276 0.000 1.092 13 H CA 2.354 58.229 56.048 -0.288 0.000 1.302 13 H CB -0.249 29.406 29.762 -0.178 0.000 1.373 13 H HN 0.047 nan 8.280 nan 0.000 0.497 14 S N 0.588 116.196 115.700 -0.154 0.000 2.356 14 S HA -0.108 4.362 4.470 0.000 0.000 0.223 14 S C 2.428 176.948 174.600 -0.134 0.000 1.032 14 S CA 1.152 59.292 58.200 -0.100 0.000 1.005 14 S CB -0.244 62.955 63.200 -0.002 0.000 0.867 14 S HN 0.343 nan 8.310 nan 0.000 0.449 15 I N 1.298 121.777 120.570 -0.152 0.000 2.208 15 I HA -0.220 3.950 4.170 0.000 0.000 0.245 15 I C 2.743 178.664 176.117 -0.327 0.000 1.097 15 I CA 1.257 62.474 61.300 -0.137 0.000 1.363 15 I CB -0.226 37.771 38.000 -0.004 0.000 1.051 15 I HN 0.196 nan 8.210 nan 0.000 0.413 16 R N 0.391 120.534 120.500 -0.595 0.000 2.073 16 R HA -0.057 4.283 4.340 0.000 0.000 0.229 16 R C 2.439 178.464 176.300 -0.458 0.000 1.120 16 R CA 1.315 57.003 56.100 -0.687 0.000 0.967 16 R CB -0.386 29.349 30.300 -0.941 0.000 0.862 16 R HN 0.335 nan 8.270 nan 0.000 0.436 17 A N 1.296 123.863 122.820 -0.423 0.000 1.972 17 A HA -0.186 4.134 4.320 0.000 0.000 0.219 17 A C 1.842 179.326 177.584 -0.166 0.000 1.169 17 A CA 1.341 53.208 52.037 -0.284 0.000 0.635 17 A CB -0.252 18.587 19.000 -0.269 0.000 0.810 17 A HN 0.307 nan 8.150 nan 0.000 0.446 18 E N -0.171 119.949 120.200 -0.134 0.000 2.072 18 E HA -0.065 4.285 4.350 0.000 0.000 0.191 18 E C 2.334 178.894 176.600 -0.066 0.000 0.985 18 E CA 0.979 57.346 56.400 -0.056 0.000 0.801 18 E CB -0.292 29.406 29.700 -0.004 0.000 0.750 18 E HN 0.613 nan 8.360 nan 0.000 0.452 19 A N 1.346 124.088 122.820 -0.130 0.000 1.877 19 A HA -0.268 4.052 4.320 0.000 0.000 0.216 19 A C 1.957 179.461 177.584 -0.133 0.000 1.186 19 A CA 1.669 53.622 52.037 -0.140 0.000 0.620 19 A CB -0.517 18.336 19.000 -0.244 0.000 0.822 19 A HN 0.159 nan 8.150 nan 0.000 0.443 20 E N -0.808 119.284 120.200 -0.180 0.000 2.049 20 E HA -0.286 4.064 4.350 0.000 0.000 0.198 20 E C 2.102 178.679 176.600 -0.039 0.000 1.007 20 E CA 1.655 57.982 56.400 -0.122 0.000 0.809 20 E CB -0.154 29.464 29.700 -0.136 0.000 0.749 20 E HN 0.695 nan 8.360 nan 0.000 0.450 21 E N 0.831 121.007 120.200 -0.041 0.000 2.085 21 E HA -0.197 4.154 4.350 0.000 0.000 0.194 21 E C 1.822 178.435 176.600 0.023 0.000 0.994 21 E CA 1.575 57.971 56.400 -0.005 0.000 0.801 21 E CB -0.353 29.343 29.700 -0.008 0.000 0.743 21 E HN 0.250 nan 8.360 nan 0.000 0.453 22 A N -0.289 122.549 122.820 0.030 0.000 1.908 22 A HA -0.223 4.097 4.320 0.000 0.000 0.218 22 A C 2.499 180.136 177.584 0.087 0.000 1.181 22 A CA 2.389 54.468 52.037 0.070 0.000 0.627 22 A CB -1.225 17.832 19.000 0.095 0.000 0.818 22 A HN 0.414 nan 8.150 nan 0.000 0.445 23 T N -0.519 114.088 114.554 0.088 0.000 2.737 23 T HA -0.121 4.229 4.350 0.000 0.000 0.265 23 T C 2.063 176.824 174.700 0.103 0.000 1.038 23 T CA 1.415 63.593 62.100 0.131 0.000 1.144 23 T CB -0.238 68.757 68.868 0.212 0.000 0.866 23 T HN 0.503 nan 8.240 nan 0.000 0.434 24 R N 1.162 121.708 120.500 0.077 0.000 2.083 24 R HA -0.102 4.238 4.340 0.000 0.000 0.237 24 R C 2.495 178.825 176.300 0.050 0.000 1.137 24 R CA 1.605 57.739 56.100 0.056 0.000 0.951 24 R CB -0.428 29.895 30.300 0.038 0.000 0.851 24 R HN 0.268 nan 8.270 nan 0.000 0.434 25 N N 0.589 119.319 118.700 0.050 0.000 2.223 25 N HA -0.145 4.595 4.740 0.000 0.000 0.185 25 N C -0.366 175.175 175.510 0.051 0.000 1.016 25 N CA 1.230 54.308 53.050 0.045 0.000 0.863 25 N CB 0.129 38.644 38.487 0.046 0.000 0.983 25 N HN 0.025 nan 8.380 nan 0.000 0.429 26 D N -1.781 118.660 120.400 0.067 0.000 2.472 26 D HA 0.259 4.900 4.640 0.000 0.000 0.248 26 D C -2.262 174.089 176.300 0.085 0.000 1.271 26 D CA -1.504 52.539 54.000 0.071 0.000 0.888 26 D CB 1.175 42.022 40.800 0.078 0.000 1.337 26 D HN 0.002 nan 8.370 nan 0.000 0.526 27 P HA -0.096 nan 4.420 nan 0.000 0.222 27 P C 1.532 178.876 177.300 0.074 0.000 1.147 27 P CA 0.255 63.397 63.100 0.069 0.000 0.790 27 P CB 0.618 32.344 31.700 0.044 0.000 0.780 28 V N -0.505 119.451 119.914 0.069 0.000 2.759 28 V HA -0.128 3.992 4.120 0.000 0.000 0.256 28 V C 1.696 177.853 176.094 0.106 0.000 1.080 28 V CA 1.393 63.735 62.300 0.070 0.000 1.101 28 V CB -0.860 30.993 31.823 0.051 0.000 0.698 28 V HN 0.045 nan 8.190 nan 0.000 0.477 29 L N 0.081 121.388 121.223 0.140 0.000 2.627 29 L HA 0.189 4.529 4.340 0.000 0.000 0.233 29 L C 2.370 179.404 176.870 0.272 0.000 1.144 29 L CA 0.637 55.614 54.840 0.227 0.000 0.892 29 L CB -0.933 41.281 42.059 0.258 0.000 1.039 29 L HN 0.425 nan 8.230 nan 0.000 0.442 30 G N 0.452 109.372 108.800 0.201 0.000 2.422 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 30 G C 1.784 176.825 174.900 0.235 0.000 1.146 30 G CA 0.900 46.131 45.100 0.219 0.000 0.769 30 G HN 0.457 nan 8.290 nan 0.000 0.547 31 A N 0.572 123.502 122.820 0.182 0.000 1.877 31 A HA 0.033 4.353 4.320 0.000 0.000 0.216 31 A C 2.177 179.909 177.584 0.247 0.000 1.186 31 A CA 1.690 53.834 52.037 0.179 0.000 0.620 31 A CB -0.651 18.436 19.000 0.145 0.000 0.822 31 A HN 0.403 nan 8.150 nan 0.000 0.443 32 F N 0.555 120.585 119.950 0.134 0.000 2.069 32 F HA -0.167 4.360 4.527 0.000 0.000 0.298 32 F C 1.917 177.797 175.800 0.133 0.000 1.113 32 F CA 1.909 59.993 58.000 0.139 0.000 1.214 32 F CB -0.418 38.665 39.000 0.138 0.000 0.978 32 F HN 0.138 nan 8.300 nan 0.000 0.474 33 L N -1.678 119.562 121.223 0.029 0.000 2.131 33 L HA -0.199 4.142 4.340 0.000 0.000 0.206 33 L C 2.355 179.147 176.870 -0.130 0.000 1.087 33 L CA 0.965 55.724 54.840 -0.134 0.000 0.767 33 L CB -0.851 41.224 42.059 0.027 0.000 0.917 33 L HN 0.110 nan 8.230 nan 0.000 0.441 34 Y N -0.028 120.230 120.300 -0.071 0.000 2.163 34 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 34 Y C 2.651 178.489 175.900 -0.104 0.000 1.136 34 Y CA 1.372 59.430 58.100 -0.069 0.000 1.147 34 Y CB -0.595 37.848 38.460 -0.029 0.000 0.987 34 Y HN 0.110 nan 8.280 nan 0.000 0.509 35 A N -0.913 121.939 122.820 0.053 0.000 1.902 35 A HA -0.183 4.137 4.320 0.000 0.000 0.217 35 A C 2.183 179.570 177.584 -0.328 0.000 1.181 35 A CA 2.391 54.392 52.037 -0.061 0.000 0.623 35 A CB -1.050 17.998 19.000 0.080 0.000 0.818 35 A HN 0.429 nan 8.150 nan 0.000 0.443 36 T N -1.298 113.090 114.554 -0.276 0.000 3.044 36 T HA 0.293 4.643 4.350 0.000 0.000 0.255 36 T C 1.522 176.100 174.700 -0.204 0.000 1.073 36 T CA 1.079 63.011 62.100 -0.280 0.000 1.125 36 T CB -0.003 68.675 68.868 -0.317 0.000 0.908 36 T HN 0.405 nan 8.240 nan 0.000 0.480 37 I N -0.633 119.821 120.570 -0.193 0.000 3.664 37 I HA 0.212 4.382 4.170 0.000 0.000 0.251 37 I C 1.644 177.700 176.117 -0.101 0.000 1.134 37 I CA 0.115 61.366 61.300 -0.082 0.000 1.520 37 I CB 0.056 37.958 38.000 -0.163 0.000 1.638 37 I HN 0.002 nan 8.210 nan 0.000 0.431 38 L N 1.354 122.395 121.223 -0.302 0.000 2.131 38 L HA -0.128 4.212 4.340 0.000 0.000 0.210 38 L C 1.659 178.423 176.870 -0.177 0.000 1.092 38 L CA 1.255 55.856 54.840 -0.399 0.000 0.759 38 L CB -0.581 40.939 42.059 -0.900 0.000 0.903 38 L HN 0.321 nan 8.230 nan 0.000 0.435 39 N N -1.053 117.597 118.700 -0.083 0.000 2.467 39 N HA -0.018 4.722 4.740 0.000 0.000 0.184 39 N C 0.305 175.818 175.510 0.005 0.000 1.106 39 N CA 0.389 53.442 53.050 0.006 0.000 0.892 39 N CB 0.122 38.631 38.487 0.036 0.000 0.969 39 N HN 0.260 nan 8.380 nan 0.000 0.454 40 Q N 0.551 120.368 119.800 0.027 0.000 2.261 40 Q HA 0.185 4.526 4.340 0.000 0.000 0.252 40 Q C -1.425 174.664 176.000 0.149 0.000 0.915 40 Q CA -1.454 54.378 55.803 0.048 0.000 0.915 40 Q CB 1.157 29.912 28.738 0.028 0.000 1.204 40 Q HN 0.167 nan 8.270 nan 0.000 0.421 41 P HA -0.060 nan 4.420 nan 0.000 0.229 41 P C -0.173 177.114 177.300 -0.022 0.000 1.160 41 P CA 0.662 63.795 63.100 0.054 0.000 0.777 41 P CB 0.641 32.339 31.700 -0.004 0.000 0.814 42 S N -2.025 113.500 115.700 -0.291 0.000 2.615 42 S HA 0.275 4.746 4.470 0.000 0.000 0.269 42 S C 0.417 174.095 174.600 -1.537 0.000 1.161 42 S CA -0.797 56.889 58.200 -0.858 0.000 0.817 42 S CB 0.864 63.753 63.200 -0.518 0.000 1.131 42 S HN -0.104 nan 8.310 nan 0.000 0.467 43 L N 1.320 121.384 121.223 -1.932 0.000 2.042 43 L HA 0.065 4.405 4.340 0.000 0.000 0.210 43 L C 2.219 178.683 176.870 -0.677 0.000 1.076 43 L CA 2.240 56.311 54.840 -1.282 0.000 0.749 43 L CB -1.268 40.357 42.059 -0.723 0.000 0.893 43 L HN 0.879 nan 8.230 nan 0.000 0.432 44 E N -0.165 119.688 120.200 -0.578 0.000 2.038 44 E HA -0.211 4.139 4.350 0.000 0.000 0.195 44 E C 2.193 178.626 176.600 -0.277 0.000 1.000 44 E CA 1.628 57.780 56.400 -0.413 0.000 0.803 44 E CB -0.261 29.262 29.700 -0.294 0.000 0.750 44 E HN 0.478 nan 8.360 nan 0.000 0.448 45 E N -0.037 119.994 120.200 -0.282 0.000 2.150 45 E HA -0.106 4.244 4.350 0.000 0.000 0.193 45 E C 2.027 178.550 176.600 -0.127 0.000 0.985 45 E CA 0.976 57.273 56.400 -0.172 0.000 0.814 45 E CB -0.232 29.383 29.700 -0.143 0.000 0.752 45 E HN 0.266 nan 8.360 nan 0.000 0.466 46 A N 0.977 123.676 122.820 -0.201 0.000 1.902 46 A HA -0.141 4.179 4.320 0.000 0.000 0.217 46 A C 2.599 180.184 177.584 0.002 0.000 1.181 46 A CA 1.427 53.415 52.037 -0.081 0.000 0.623 46 A CB -0.625 18.339 19.000 -0.060 0.000 0.818 46 A HN 0.131 nan 8.150 nan 0.000 0.443 47 V N -0.075 119.813 119.914 -0.044 0.000 2.307 47 V HA -0.302 3.818 4.120 0.000 0.000 0.245 47 V C 2.661 178.748 176.094 -0.011 0.000 1.045 47 V CA 2.196 64.535 62.300 0.065 0.000 1.024 47 V CB -0.709 31.160 31.823 0.075 0.000 0.651 47 V HN 0.567 nan 8.190 nan 0.000 0.449 48 M N -0.732 118.753 119.600 -0.191 0.000 2.108 48 M HA -0.209 4.271 4.480 0.000 0.000 0.261 48 M C 2.353 178.604 176.300 -0.081 0.000 1.066 48 M CA 2.113 57.137 55.300 -0.459 0.000 1.107 48 M CB -0.831 31.442 32.600 -0.544 0.000 1.356 48 M HN 0.491 nan 8.290 nan 0.000 0.406 49 H N 0.460 119.486 119.070 -0.072 0.000 2.321 49 H HA -0.154 4.403 4.556 0.000 0.000 0.300 49 H C 2.154 177.500 175.328 0.029 0.000 1.087 49 H CA 2.047 58.094 56.048 -0.001 0.000 1.319 49 H CB -0.043 29.711 29.762 -0.013 0.000 1.379 49 H HN 0.171 nan 8.280 nan 0.000 0.501 50 R N 0.619 121.181 120.500 0.104 0.000 2.081 50 R HA -0.047 4.293 4.340 0.000 0.000 0.235 50 R C 2.733 179.009 176.300 -0.040 0.000 1.131 50 R CA 1.508 57.624 56.100 0.028 0.000 0.960 50 R CB -0.604 29.725 30.300 0.049 0.000 0.856 50 R HN 0.397 nan 8.270 nan 0.000 0.436 51 I N 0.226 120.811 120.570 0.024 0.000 2.252 51 I HA -0.216 3.954 4.170 0.000 0.000 0.245 51 I C 2.336 178.565 176.117 0.187 0.000 1.102 51 I CA 1.261 62.647 61.300 0.144 0.000 1.385 51 I CB -0.410 37.789 38.000 0.332 0.000 1.064 51 I HN 0.301 nan 8.210 nan 0.000 0.414 52 A N 0.341 123.252 122.820 0.152 0.000 1.908 52 A HA -0.225 4.095 4.320 0.000 0.000 0.218 52 A C 2.269 179.878 177.584 0.042 0.000 1.181 52 A CA 1.654 53.766 52.037 0.125 0.000 0.627 52 A CB -0.457 18.598 19.000 0.090 0.000 0.818 52 A HN 0.344 nan 8.150 nan 0.000 0.445 53 E N -0.227 119.938 120.200 -0.059 0.000 2.072 53 E HA -0.143 4.208 4.350 0.000 0.000 0.191 53 E C 2.280 178.912 176.600 0.053 0.000 0.985 53 E CA 0.879 57.257 56.400 -0.037 0.000 0.801 53 E CB -0.311 29.341 29.700 -0.081 0.000 0.750 53 E HN 0.598 nan 8.360 nan 0.000 0.452 54 R N 0.112 120.664 120.500 0.087 0.000 2.092 54 R HA 0.013 4.353 4.340 0.000 0.000 0.231 54 R C 2.436 178.775 176.300 0.065 0.000 1.119 54 R CA 0.763 56.944 56.100 0.135 0.000 0.970 54 R CB -0.160 30.303 30.300 0.271 0.000 0.864 54 R HN 0.167 nan 8.270 nan 0.000 0.440 55 L N 0.038 121.302 121.223 0.070 0.000 2.509 55 L HA 0.143 4.483 4.340 0.000 0.000 0.222 55 L C 1.308 178.234 176.870 0.094 0.000 1.123 55 L CA -0.317 54.530 54.840 0.012 0.000 0.856 55 L CB -0.257 41.830 42.059 0.046 0.000 0.985 55 L HN 0.130 nan 8.230 nan 0.000 0.456 56 G N -0.552 108.315 108.800 0.111 0.000 2.484 56 G HA2 0.090 4.050 3.960 0.000 0.000 0.235 56 G HA3 0.090 4.050 3.960 0.000 0.000 0.235 56 G C -0.739 174.271 174.900 0.184 0.000 1.282 56 G CA 0.162 45.342 45.100 0.133 0.000 0.857 56 G HN 0.247 nan 8.290 nan 0.000 0.571 57 H N 1.656 120.764 119.070 0.063 0.000 3.068 57 H HA 0.184 4.740 4.556 0.000 0.000 0.342 57 H C -2.171 173.179 175.328 0.036 0.000 1.284 57 H CA -1.060 55.021 56.048 0.055 0.000 1.181 57 H CB 2.139 31.952 29.762 0.085 0.000 1.898 57 H HN 0.218 nan 8.280 nan 0.000 0.540 58 P HA -0.131 nan 4.420 nan 0.000 0.220 58 P C 0.696 178.053 177.300 0.094 0.000 1.144 58 P CA 1.315 64.370 63.100 -0.074 0.000 0.800 58 P CB 0.367 31.964 31.700 -0.171 0.000 0.772 59 D N -1.345 119.257 120.400 0.338 0.000 2.123 59 D HA -0.015 4.625 4.640 0.000 0.000 0.200 59 D C 0.450 176.706 176.300 -0.074 0.000 0.976 59 D CA 1.104 55.184 54.000 0.134 0.000 0.831 59 D CB 0.168 41.061 40.800 0.155 0.000 0.974 59 D HN 0.037 nan 8.370 nan 0.000 0.469 60 V N 1.462 121.348 119.914 -0.047 0.000 2.509 60 V HA 0.140 4.260 4.120 0.000 0.000 0.289 60 V C -0.021 176.075 176.094 0.004 0.000 1.026 60 V CA -0.939 61.255 62.300 -0.177 0.000 0.872 60 V CB 1.722 33.210 31.823 -0.558 0.000 1.017 60 V HN 0.082 nan 8.190 nan 0.000 0.436 61 S N 3.590 119.294 115.700 0.006 0.000 2.576 61 S HA 0.431 4.901 4.470 0.000 0.000 0.272 61 S C 1.606 176.252 174.600 0.077 0.000 1.352 61 S CA 0.207 58.434 58.200 0.045 0.000 1.021 61 S CB 1.451 64.669 63.200 0.030 0.000 0.887 61 S HN 1.313 nan 8.310 nan 0.000 0.542 62 A N 0.960 123.825 122.820 0.075 0.000 1.948 62 A HA -0.193 4.127 4.320 0.000 0.000 0.220 62 A C 1.810 179.445 177.584 0.085 0.000 1.177 62 A CA 2.215 54.297 52.037 0.076 0.000 0.636 62 A CB -1.400 17.621 19.000 0.036 0.000 0.815 62 A HN 1.014 nan 8.150 nan 0.000 0.449 63 D N -0.726 119.719 120.400 0.076 0.000 2.144 63 D HA -0.066 4.574 4.640 0.000 0.000 0.200 63 D C 1.725 178.088 176.300 0.105 0.000 0.978 63 D CA 1.076 55.127 54.000 0.085 0.000 0.833 63 D CB -0.158 40.685 40.800 0.071 0.000 0.961 63 D HN 0.505 nan 8.370 nan 0.000 0.470 64 I N 0.168 120.801 120.570 0.106 0.000 2.226 64 I HA -0.230 3.940 4.170 0.000 0.000 0.245 64 I C 2.152 178.405 176.117 0.227 0.000 1.100 64 I CA 0.656 62.041 61.300 0.141 0.000 1.374 64 I CB -0.166 37.893 38.000 0.100 0.000 1.057 64 I HN 0.156 nan 8.210 nan 0.000 0.413 65 L N 0.218 121.582 121.223 0.236 0.000 2.079 65 L HA -0.229 4.111 4.340 0.000 0.000 0.210 65 L C 2.755 179.774 176.870 0.248 0.000 1.081 65 L CA 1.405 56.415 54.840 0.282 0.000 0.752 65 L CB -0.671 41.545 42.059 0.262 0.000 0.896 65 L HN 0.270 nan 8.230 nan 0.000 0.433 66 R N 0.134 120.760 120.500 0.210 0.000 2.090 66 R HA -0.149 4.191 4.340 0.000 0.000 0.228 66 R C 2.269 178.672 176.300 0.172 0.000 1.110 66 R CA 1.168 57.391 56.100 0.205 0.000 0.973 66 R CB -0.028 30.358 30.300 0.143 0.000 0.869 66 R HN 0.425 nan 8.270 nan 0.000 0.440 67 Q N -0.502 119.380 119.800 0.137 0.000 2.050 67 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 67 Q C 1.975 178.027 176.000 0.087 0.000 0.980 67 Q CA 2.308 58.173 55.803 0.102 0.000 0.840 67 Q CB -0.023 28.773 28.738 0.095 0.000 0.898 67 Q HN 0.364 nan 8.270 nan 0.000 0.424 68 T N 0.779 115.381 114.554 0.079 0.000 2.708 68 T HA -0.159 4.192 4.350 0.000 0.000 0.266 68 T C 1.406 176.084 174.700 -0.036 0.000 1.037 68 T CA 1.030 63.107 62.100 -0.037 0.000 1.146 68 T CB -0.372 68.353 68.868 -0.238 0.000 0.865 68 T HN 0.145 nan 8.240 nan 0.000 0.435 69 F N 2.331 122.222 119.950 -0.098 0.000 2.126 69 F HA -0.111 4.416 4.527 0.000 0.000 0.299 69 F C 2.070 177.774 175.800 -0.160 0.000 1.096 69 F CA 0.881 58.789 58.000 -0.152 0.000 1.255 69 F CB -0.654 38.298 39.000 -0.080 0.000 0.997 69 F HN 0.108 nan 8.300 nan 0.000 0.479 70 D N -0.793 119.690 120.400 0.139 0.000 2.149 70 D HA -0.166 4.474 4.640 0.000 0.000 0.198 70 D C 2.399 178.685 176.300 -0.024 0.000 0.990 70 D CA 2.086 56.114 54.000 0.047 0.000 0.839 70 D CB -0.782 40.044 40.800 0.043 0.000 0.948 70 D HN 0.388 nan 8.370 nan 0.000 0.460 71 T N -1.042 113.493 114.554 -0.033 0.000 2.788 71 T HA -0.180 4.171 4.350 0.000 0.000 0.268 71 T C 1.870 176.362 174.700 -0.348 0.000 1.044 71 T CA 1.076 63.135 62.100 -0.070 0.000 1.139 71 T CB -0.242 68.662 68.868 0.060 0.000 0.867 71 T HN 0.011 nan 8.240 nan 0.000 0.454 72 M N 0.794 120.062 119.600 -0.554 0.000 2.132 72 M HA 0.078 4.558 4.480 0.000 0.000 0.263 72 M C 2.199 178.083 176.300 -0.694 0.000 1.065 72 M CA 1.366 55.966 55.300 -1.165 0.000 1.122 72 M CB -0.956 31.080 32.600 -0.940 0.000 1.365 72 M HN 0.403 nan 8.290 nan 0.000 0.411 73 L N 1.933 122.988 121.223 -0.280 0.000 2.012 73 L HA -0.121 4.219 4.340 0.000 0.000 0.210 73 L C 2.502 179.320 176.870 -0.087 0.000 1.073 73 L CA 3.132 57.943 54.840 -0.048 0.000 0.748 73 L CB -1.515 40.609 42.059 0.108 0.000 0.891 73 L HN 0.479 nan 8.230 nan 0.000 0.431 74 E N -0.273 119.859 120.200 -0.113 0.000 2.077 74 E HA -0.130 4.220 4.350 0.000 0.000 0.193 74 E C 2.179 178.726 176.600 -0.087 0.000 0.989 74 E CA 1.648 58.005 56.400 -0.072 0.000 0.800 74 E CB -1.267 28.405 29.700 -0.047 0.000 0.746 74 E HN 0.759 nan 8.360 nan 0.000 0.452 75 A N 0.246 122.958 122.820 -0.181 0.000 2.119 75 A HA 0.042 4.362 4.320 0.000 0.000 0.216 75 A C 1.245 178.741 177.584 -0.146 0.000 1.152 75 A CA 0.715 52.674 52.037 -0.131 0.000 0.708 75 A CB 0.160 19.098 19.000 -0.104 0.000 0.805 75 A HN 0.384 nan 8.150 nan 0.000 0.460 76 N N 0.153 118.728 118.700 -0.209 0.000 2.813 76 N HA 0.158 4.898 4.740 0.000 0.000 0.282 76 N C -2.424 173.107 175.510 0.035 0.000 1.748 76 N CA -1.003 51.991 53.050 -0.094 0.000 0.860 76 N CB 1.205 39.581 38.487 -0.184 0.000 1.204 76 N HN 0.196 nan 8.380 nan 0.000 0.490 77 P HA -0.145 nan 4.420 nan 0.000 0.221 77 P C 1.133 178.480 177.300 0.077 0.000 1.145 77 P CA 1.120 64.250 63.100 0.049 0.000 0.795 77 P CB 0.625 32.337 31.700 0.020 0.000 0.775 78 E N -0.627 119.632 120.200 0.099 0.000 2.268 78 E HA -0.180 4.170 4.350 0.000 0.000 0.195 78 E C 1.721 178.435 176.600 0.190 0.000 0.995 78 E CA 0.670 57.148 56.400 0.130 0.000 0.836 78 E CB -1.085 28.691 29.700 0.127 0.000 0.763 78 E HN 0.135 nan 8.360 nan 0.000 0.491 79 W N 0.875 122.178 121.300 0.005 0.000 2.331 79 W HA -0.201 4.459 4.660 0.000 0.000 0.291 79 W C 2.186 178.704 176.519 -0.002 0.000 1.214 79 W CA 1.877 59.221 57.345 -0.002 0.000 1.228 79 W CB -0.671 28.772 29.460 -0.030 0.000 1.135 79 W HN 0.014 nan 8.180 nan 0.000 0.537 80 S N -0.994 114.644 115.700 -0.104 0.000 2.359 80 S HA -0.337 4.133 4.470 0.000 0.000 0.224 80 S C 1.559 176.049 174.600 -0.183 0.000 1.035 80 S CA 1.892 59.942 58.200 -0.249 0.000 1.018 80 S CB -0.861 62.264 63.200 -0.125 0.000 0.876 80 S HN 0.538 nan 8.310 nan 0.000 0.448 81 H N 1.166 120.155 119.070 -0.135 0.000 2.299 81 H HA 0.019 4.575 4.556 0.000 0.000 0.302 81 H C 1.945 177.220 175.328 -0.088 0.000 1.078 81 H CA 1.762 57.754 56.048 -0.094 0.000 1.323 81 H CB -0.643 29.095 29.762 -0.039 0.000 1.381 81 H HN 0.132 nan 8.280 nan 0.000 0.498 82 V N 1.153 120.972 119.914 -0.159 0.000 2.332 82 V HA -0.270 3.851 4.120 0.000 0.000 0.248 82 V C 2.815 178.808 176.094 -0.167 0.000 1.055 82 V CA 1.859 64.081 62.300 -0.129 0.000 1.038 82 V CB -0.890 31.008 31.823 0.125 0.000 0.651 82 V HN 0.530 nan 8.190 nan 0.000 0.450 83 L N -0.086 120.929 121.223 -0.346 0.000 2.013 83 L HA -0.272 4.068 4.340 0.000 0.000 0.212 83 L C 2.782 179.556 176.870 -0.160 0.000 1.073 83 L CA 1.958 56.584 54.840 -0.356 0.000 0.753 83 L CB -0.296 41.221 42.059 -0.903 0.000 0.890 83 L HN 0.211 nan 8.230 nan 0.000 0.432 84 R N -0.817 119.543 120.500 -0.234 0.000 2.092 84 R HA -0.100 4.240 4.340 0.000 0.000 0.231 84 R C 2.103 178.316 176.300 -0.143 0.000 1.119 84 R CA 1.441 57.434 56.100 -0.177 0.000 0.970 84 R CB -0.354 29.841 30.300 -0.174 0.000 0.864 84 R HN 0.337 nan 8.270 nan 0.000 0.440 85 V N 1.244 121.030 119.914 -0.214 0.000 2.427 85 V HA -0.213 3.907 4.120 0.000 0.000 0.248 85 V C 1.461 177.538 176.094 -0.028 0.000 1.051 85 V CA 1.789 64.000 62.300 -0.149 0.000 1.048 85 V CB -0.415 31.271 31.823 -0.229 0.000 0.666 85 V HN 0.223 nan 8.190 nan 0.000 0.456 86 D N 0.229 120.646 120.400 0.028 0.000 2.117 86 D HA -0.099 4.541 4.640 0.000 0.000 0.197 86 D C 2.093 178.482 176.300 0.148 0.000 0.987 86 D CA 1.287 55.380 54.000 0.154 0.000 0.829 86 D CB -0.170 40.800 40.800 0.283 0.000 0.961 86 D HN 0.387 nan 8.370 nan 0.000 0.460 87 I N 0.349 120.964 120.570 0.076 0.000 2.179 87 I HA -0.278 3.892 4.170 0.000 0.000 0.242 87 I C 2.381 178.502 176.117 0.007 0.000 1.088 87 I CA 0.901 62.154 61.300 -0.078 0.000 1.357 87 I CB -0.114 37.811 38.000 -0.125 0.000 1.051 87 I HN -0.052 nan 8.210 nan 0.000 0.409 88 Q N 1.131 120.955 119.800 0.041 0.000 2.170 88 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 88 Q C 2.094 178.127 176.000 0.055 0.000 0.976 88 Q CA 1.966 57.828 55.803 0.099 0.000 0.858 88 Q CB -0.248 28.521 28.738 0.052 0.000 0.907 88 Q HN 0.514 nan 8.270 nan 0.000 0.433 89 A N -0.906 121.911 122.820 -0.005 0.000 1.898 89 A HA -0.115 4.205 4.320 0.000 0.000 0.216 89 A C 2.205 179.608 177.584 -0.302 0.000 1.181 89 A CA 1.565 53.558 52.037 -0.072 0.000 0.620 89 A CB -0.694 18.311 19.000 0.009 0.000 0.819 89 A HN 0.258 nan 8.150 nan 0.000 0.442 90 V N -1.589 118.128 119.914 -0.329 0.000 2.307 90 V HA -0.271 3.849 4.120 0.000 0.000 0.245 90 V C 2.322 178.196 176.094 -0.368 0.000 1.045 90 V CA 2.025 63.976 62.300 -0.581 0.000 1.024 90 V CB -1.095 30.530 31.823 -0.329 0.000 0.651 90 V HN 0.683 nan 8.190 nan 0.000 0.449 91 Y N 1.401 121.520 120.300 -0.302 0.000 2.128 91 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 91 Y C 2.408 178.166 175.900 -0.236 0.000 1.154 91 Y CA 2.261 60.182 58.100 -0.299 0.000 1.149 91 Y CB -0.170 38.071 38.460 -0.366 0.000 0.976 91 Y HN 0.321 nan 8.280 nan 0.000 0.505 92 D N -0.695 119.684 120.400 -0.034 0.000 2.123 92 D HA -0.080 4.560 4.640 0.000 0.000 0.200 92 D C 2.147 178.365 176.300 -0.138 0.000 0.976 92 D CA 1.353 55.318 54.000 -0.058 0.000 0.831 92 D CB -0.164 40.649 40.800 0.022 0.000 0.974 92 D HN 0.410 nan 8.370 nan 0.000 0.469 93 R N -0.127 120.242 120.500 -0.219 0.000 2.189 93 R HA 0.067 4.407 4.340 0.000 0.000 0.203 93 R C 0.230 176.454 176.300 -0.126 0.000 1.012 93 R CA 0.225 56.227 56.100 -0.163 0.000 1.015 93 R CB 0.406 30.631 30.300 -0.125 0.000 0.938 93 R HN -0.037 nan 8.270 nan 0.000 0.472 94 D N 1.495 121.745 120.400 -0.250 0.000 2.443 94 D HA 0.112 4.752 4.640 0.000 0.000 0.221 94 D C -1.614 174.630 176.300 -0.093 0.000 1.097 94 D CA -2.318 51.644 54.000 -0.063 0.000 0.865 94 D CB 1.629 42.444 40.800 0.024 0.000 1.034 94 D HN -0.058 nan 8.370 nan 0.000 0.511 95 P HA -0.052 nan 4.420 nan 0.000 0.225 95 P C 0.901 178.100 177.300 -0.168 0.000 1.148 95 P CA 0.353 63.378 63.100 -0.126 0.000 0.779 95 P CB 0.279 31.928 31.700 -0.086 0.000 0.780 96 A N -1.818 120.884 122.820 -0.197 0.000 2.168 96 A HA 0.002 4.323 4.320 0.000 0.000 0.215 96 A C 0.219 177.325 177.584 -0.797 0.000 1.152 96 A CA 0.650 52.406 52.037 -0.469 0.000 0.716 96 A CB -0.763 17.898 19.000 -0.565 0.000 0.794 96 A HN 0.187 nan 8.150 nan 0.000 0.465 97 Y N -1.481 118.762 120.300 -0.094 0.000 2.457 97 Y HA 0.417 4.967 4.550 0.000 0.000 0.343 97 Y C 0.905 176.691 175.900 -0.189 0.000 0.994 97 Y CA -0.420 57.623 58.100 -0.095 0.000 1.031 97 Y CB 1.974 40.401 38.460 -0.056 0.000 1.246 97 Y HN 0.080 nan 8.280 nan 0.000 0.449 98 S N 0.819 116.499 115.700 -0.034 0.000 2.603 98 S HA 0.440 4.910 4.470 0.000 0.000 0.232 98 S C 0.048 174.606 174.600 -0.070 0.000 1.016 98 S CA -0.551 57.554 58.200 -0.159 0.000 0.976 98 S CB 0.101 63.238 63.200 -0.106 0.000 0.921 98 S HN 0.653 nan 8.310 nan 0.000 0.516 99 R N -0.278 120.236 120.500 0.024 0.000 2.740 99 R HA 0.540 4.880 4.340 0.000 0.000 0.282 99 R C -0.495 175.838 176.300 0.054 0.000 0.969 99 R CA -0.838 55.307 56.100 0.074 0.000 0.918 99 R CB 0.670 31.032 30.300 0.103 0.000 1.175 99 R HN 0.073 nan 8.270 nan 0.000 0.464 100 F N 0.872 120.898 119.950 0.126 0.000 2.216 100 F HA -0.122 4.405 4.527 0.000 0.000 0.300 100 F C 2.378 178.134 175.800 -0.074 0.000 1.085 100 F CA 1.316 59.302 58.000 -0.024 0.000 1.326 100 F CB -0.130 38.773 39.000 -0.162 0.000 1.027 100 F HN 0.521 nan 8.300 nan 0.000 0.497 101 M N -0.064 119.608 119.600 0.121 0.000 2.358 101 M HA -0.202 4.278 4.480 0.000 0.000 0.264 101 M C 1.419 177.687 176.300 -0.053 0.000 1.064 101 M CA 1.453 56.761 55.300 0.013 0.000 1.093 101 M CB -0.232 32.381 32.600 0.022 0.000 1.401 101 M HN 0.001 nan 8.290 nan 0.000 0.440 102 D N 0.598 121.002 120.400 0.007 0.000 2.097 102 D HA -0.110 4.531 4.640 0.000 0.000 0.195 102 D C -0.798 175.424 176.300 -0.130 0.000 0.989 102 D CA 1.484 55.509 54.000 0.042 0.000 0.827 102 D CB -1.931 38.915 40.800 0.077 0.000 0.966 102 D HN 0.336 nan 8.370 nan 0.000 0.456 103 P HA -0.084 nan 4.420 nan 0.000 0.216 103 P C 1.947 178.977 177.300 -0.449 0.000 1.153 103 P CA 0.769 63.611 63.100 -0.431 0.000 0.848 103 P CB 0.017 31.318 31.700 -0.665 0.000 0.787 104 V N 0.222 119.876 119.914 -0.434 0.000 2.287 104 V HA -0.226 3.894 4.120 0.000 0.000 0.248 104 V C 2.759 178.940 176.094 0.146 0.000 1.053 104 V CA 1.748 63.984 62.300 -0.107 0.000 1.027 104 V CB -1.249 30.515 31.823 -0.098 0.000 0.646 104 V HN 0.027 nan 8.190 nan 0.000 0.447 105 L N -2.178 118.968 121.223 -0.128 0.000 2.162 105 L HA -0.047 4.293 4.340 0.000 0.000 0.205 105 L C 2.222 179.064 176.870 -0.047 0.000 1.086 105 L CA 1.451 56.123 54.840 -0.279 0.000 0.778 105 L CB -0.254 41.197 42.059 -1.013 0.000 0.928 105 L HN 0.355 nan 8.230 nan 0.000 0.446 106 Y N -1.472 118.976 120.300 0.248 0.000 2.585 106 Y HA 0.302 4.852 4.550 0.000 0.000 0.272 106 Y C 0.705 176.622 175.900 0.029 0.000 1.119 106 Y CA -0.920 57.285 58.100 0.175 0.000 1.255 106 Y CB 0.209 38.700 38.460 0.052 0.000 1.284 106 Y HN -0.150 nan 8.280 nan 0.000 0.499 107 L N 3.127 124.284 121.223 -0.111 0.000 2.260 107 L HA 0.266 4.607 4.340 0.000 0.000 0.289 107 L C 1.306 177.950 176.870 -0.378 0.000 1.057 107 L CA -0.330 54.390 54.840 -0.199 0.000 0.811 107 L CB 1.327 43.260 42.059 -0.212 0.000 1.184 107 L HN 0.197 nan 8.230 nan 0.000 0.429 108 K N 2.079 122.379 120.400 -0.166 0.000 2.288 108 K HA -0.050 4.270 4.320 0.000 0.000 0.201 108 K C 1.590 178.005 176.600 -0.309 0.000 1.048 108 K CA 1.086 57.212 56.287 -0.268 0.000 0.956 108 K CB -0.090 32.409 32.500 -0.001 0.000 0.746 108 K HN 0.710 nan 8.250 nan 0.000 0.461 109 G N 1.543 110.267 108.800 -0.127 0.000 2.433 109 G HA2 -0.294 3.667 3.960 0.000 0.000 0.216 109 G HA3 -0.294 3.667 3.960 0.000 0.000 0.216 109 G C 1.264 176.133 174.900 -0.052 0.000 1.186 109 G CA 0.719 45.788 45.100 -0.051 0.000 0.779 109 G HN 0.382 nan 8.290 nan 0.000 0.543 110 F N 1.501 121.339 119.950 -0.187 0.000 2.126 110 F HA -0.089 4.438 4.527 0.000 0.000 0.299 110 F C 2.647 178.381 175.800 -0.110 0.000 1.096 110 F CA 2.104 60.020 58.000 -0.140 0.000 1.255 110 F CB -0.544 38.338 39.000 -0.197 0.000 0.997 110 F HN 0.355 nan 8.300 nan 0.000 0.479 111 H N -0.603 118.315 119.070 -0.253 0.000 2.353 111 H HA -0.065 4.491 4.556 0.000 0.000 0.300 111 H C 2.393 177.515 175.328 -0.344 0.000 1.090 111 H CA 0.892 56.699 56.048 -0.402 0.000 1.327 111 H CB -0.392 28.968 29.762 -0.671 0.000 1.383 111 H HN 0.377 nan 8.280 nan 0.000 0.508 112 A N 1.166 123.831 122.820 -0.259 0.000 1.902 112 A HA -0.138 4.182 4.320 0.000 0.000 0.217 112 A C 2.356 179.983 177.584 0.070 0.000 1.181 112 A CA 1.309 53.376 52.037 0.049 0.000 0.623 112 A CB -0.681 18.376 19.000 0.095 0.000 0.818 112 A HN 0.316 nan 8.150 nan 0.000 0.443 113 I N -0.300 120.259 120.570 -0.018 0.000 2.091 113 I HA -0.343 3.828 4.170 0.000 0.000 0.239 113 I C 2.709 178.867 176.117 0.067 0.000 1.061 113 I CA 1.634 62.948 61.300 0.023 0.000 1.317 113 I CB -0.527 37.463 38.000 -0.017 0.000 1.031 113 I HN 0.337 nan 8.210 nan 0.000 0.401 114 Q N 0.280 120.070 119.800 -0.017 0.000 2.079 114 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 114 Q C 2.265 178.331 176.000 0.110 0.000 0.974 114 Q CA 1.887 57.760 55.803 0.116 0.000 0.840 114 Q CB -1.198 27.656 28.738 0.193 0.000 0.898 114 Q HN 0.493 nan 8.270 nan 0.000 0.430 115 T N 0.648 115.288 114.554 0.143 0.000 2.665 115 T HA -0.216 4.134 4.350 0.000 0.000 0.268 115 T C 1.716 176.424 174.700 0.014 0.000 1.035 115 T CA 1.911 64.070 62.100 0.098 0.000 1.151 115 T CB -0.441 68.591 68.868 0.273 0.000 0.862 115 T HN 0.504 nan 8.240 nan 0.000 0.438 116 H N 1.537 120.618 119.070 0.018 0.000 2.352 116 H HA 0.009 4.566 4.556 0.000 0.000 0.299 116 H C 2.396 177.725 175.328 0.002 0.000 1.097 116 H CA 1.562 57.615 56.048 0.009 0.000 1.311 116 H CB -0.069 29.700 29.762 0.011 0.000 1.377 116 H HN 0.211 nan 8.280 nan 0.000 0.504 117 R N -0.445 119.965 120.500 -0.150 0.000 2.103 117 R HA -0.144 4.196 4.340 0.000 0.000 0.242 117 R C 2.355 178.496 176.300 -0.265 0.000 1.142 117 R CA 1.520 57.503 56.100 -0.195 0.000 0.960 117 R CB -0.600 29.605 30.300 -0.158 0.000 0.858 117 R HN 0.342 nan 8.270 nan 0.000 0.439 118 L N 0.836 121.830 121.223 -0.383 0.000 1.994 118 L HA -0.087 4.253 4.340 0.000 0.000 0.208 118 L C 2.348 179.081 176.870 -0.229 0.000 1.071 118 L CA 2.060 56.617 54.840 -0.472 0.000 0.745 118 L CB -0.758 40.715 42.059 -0.977 0.000 0.892 118 L HN 0.127 nan 8.230 nan 0.000 0.431 119 A N -1.093 121.603 122.820 -0.208 0.000 1.865 119 A HA -0.349 3.971 4.320 0.000 0.000 0.217 119 A C 2.328 179.855 177.584 -0.095 0.000 1.191 119 A CA 2.042 54.011 52.037 -0.114 0.000 0.623 119 A CB -1.293 17.670 19.000 -0.063 0.000 0.826 119 A HN 0.765 nan 8.150 nan 0.000 0.444 120 H N -2.355 116.521 119.070 -0.323 0.000 2.353 120 H HA -0.233 4.323 4.556 0.000 0.000 0.298 120 H C 1.756 177.077 175.328 -0.013 0.000 1.103 120 H CA 2.408 58.327 56.048 -0.216 0.000 1.293 120 H CB -0.395 29.122 29.762 -0.409 0.000 1.372 120 H HN 0.708 nan 8.280 nan 0.000 0.501 121 W N 0.559 121.724 121.300 -0.224 0.000 2.409 121 W HA -0.081 4.579 4.660 0.000 0.000 0.299 121 W C 1.806 178.192 176.519 -0.222 0.000 1.203 121 W CA 1.352 58.559 57.345 -0.232 0.000 1.298 121 W CB -0.382 28.955 29.460 -0.205 0.000 1.127 121 W HN 0.214 nan 8.180 nan 0.000 0.528 122 L N -0.376 120.732 121.223 -0.191 0.000 2.042 122 L HA -0.271 4.069 4.340 0.000 0.000 0.210 122 L C 2.442 179.113 176.870 -0.333 0.000 1.076 122 L CA 1.741 56.357 54.840 -0.373 0.000 0.749 122 L CB -1.320 40.599 42.059 -0.234 0.000 0.893 122 L HN 0.061 nan 8.230 nan 0.000 0.432 123 Y N 1.405 121.500 120.300 -0.341 0.000 2.097 123 Y HA -0.364 4.186 4.550 0.000 0.000 0.282 123 Y C 2.761 178.458 175.900 -0.337 0.000 1.152 123 Y CA 2.626 60.545 58.100 -0.303 0.000 1.136 123 Y CB -0.480 37.850 38.460 -0.216 0.000 0.975 123 Y HN 0.079 nan 8.280 nan 0.000 0.498 124 K N 0.222 120.434 120.400 -0.313 0.000 2.209 124 K HA -0.141 4.179 4.320 0.000 0.000 0.204 124 K C 1.663 177.993 176.600 -0.450 0.000 1.048 124 K CA 1.781 57.843 56.287 -0.375 0.000 0.940 124 K CB -0.705 31.574 32.500 -0.369 0.000 0.729 124 K HN 0.582 nan 8.250 nan 0.000 0.451 125 Q N -1.422 118.017 119.800 -0.601 0.000 2.472 125 Q HA 0.084 4.425 4.340 0.000 0.000 0.208 125 Q C 1.254 177.014 176.000 -0.401 0.000 0.958 125 Q CA 0.795 56.250 55.803 -0.580 0.000 0.932 125 Q CB 0.499 28.724 28.738 -0.854 0.000 1.007 125 Q HN 0.832 nan 8.270 nan 0.000 0.508 126 G N 1.783 110.350 108.800 -0.389 0.000 2.141 126 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 126 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 126 G C 0.183 174.917 174.900 -0.276 0.000 0.982 126 G CA -0.041 44.864 45.100 -0.326 0.000 0.662 126 G HN 0.307 nan 8.290 nan 0.000 0.527 127 R N 0.360 120.692 120.500 -0.281 0.000 4.071 127 R HA 0.496 4.836 4.340 0.000 0.000 0.220 127 R C 1.939 178.142 176.300 -0.162 0.000 1.614 127 R CA 0.538 56.532 56.100 -0.177 0.000 1.505 127 R CB 0.075 30.282 30.300 -0.155 0.000 1.384 127 R HN 0.406 nan 8.270 nan 0.000 0.758 128 K N 0.951 121.202 120.400 -0.248 0.000 2.057 128 K HA -0.168 4.153 4.320 0.000 0.000 0.207 128 K C 1.390 177.730 176.600 -0.433 0.000 1.049 128 K CA 1.575 57.619 56.287 -0.405 0.000 0.931 128 K CB -0.344 31.882 32.500 -0.458 0.000 0.714 128 K HN 0.339 nan 8.250 nan 0.000 0.440 129 D N -0.997 119.296 120.400 -0.178 0.000 2.117 129 D HA -0.070 4.571 4.640 0.000 0.000 0.197 129 D C 1.764 178.113 176.300 0.081 0.000 0.987 129 D CA 1.114 55.103 54.000 -0.019 0.000 0.829 129 D CB -0.099 40.702 40.800 0.001 0.000 0.961 129 D HN 0.365 nan 8.370 nan 0.000 0.460 130 F N 1.792 121.706 119.950 -0.060 0.000 2.186 130 F HA -0.083 4.444 4.527 0.000 0.000 0.299 130 F C 2.300 178.115 175.800 0.025 0.000 1.090 130 F CA 0.828 58.825 58.000 -0.004 0.000 1.307 130 F CB -0.377 38.594 39.000 -0.048 0.000 1.019 130 F HN -0.132 nan 8.300 nan 0.000 0.489 131 A N -0.785 122.145 122.820 0.183 0.000 1.873 131 A HA -0.196 4.124 4.320 0.000 0.000 0.215 131 A C 2.014 179.684 177.584 0.142 0.000 1.186 131 A CA 1.511 53.605 52.037 0.095 0.000 0.616 131 A CB -1.375 17.639 19.000 0.023 0.000 0.823 131 A HN 0.408 nan 8.150 nan 0.000 0.442 132 Y N -1.674 118.680 120.300 0.089 0.000 2.224 132 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 132 Y C 2.263 178.168 175.900 0.008 0.000 1.146 132 Y CA 0.622 58.729 58.100 0.012 0.000 1.182 132 Y CB -1.346 37.127 38.460 0.022 0.000 0.983 132 Y HN 0.535 nan 8.280 nan 0.000 0.524 133 Y N 0.233 120.607 120.300 0.123 0.000 2.145 133 Y HA -0.230 4.321 4.550 0.000 0.000 0.286 133 Y C 2.140 178.048 175.900 0.014 0.000 1.145 133 Y CA 1.551 59.658 58.100 0.012 0.000 1.148 133 Y CB -0.618 37.778 38.460 -0.108 0.000 0.981 133 Y HN 0.032 nan 8.280 nan 0.000 0.507 134 L N 0.055 121.324 121.223 0.077 0.000 2.093 134 L HA -0.230 4.110 4.340 0.000 0.000 0.208 134 L C 2.682 179.515 176.870 -0.062 0.000 1.085 134 L CA 1.730 56.571 54.840 0.003 0.000 0.755 134 L CB -0.695 41.438 42.059 0.125 0.000 0.904 134 L HN 0.322 nan 8.230 nan 0.000 0.435 135 Q N -0.338 119.456 119.800 -0.011 0.000 2.061 135 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 135 Q C 2.377 178.321 176.000 -0.093 0.000 0.984 135 Q CA 2.209 57.999 55.803 -0.021 0.000 0.846 135 Q CB -0.078 28.657 28.738 -0.004 0.000 0.902 135 Q HN 0.382 nan 8.270 nan 0.000 0.421 136 S N -0.368 115.241 115.700 -0.152 0.000 2.368 136 S HA -0.181 4.290 4.470 0.000 0.000 0.225 136 S C 1.978 176.404 174.600 -0.290 0.000 1.030 136 S CA 1.405 59.478 58.200 -0.212 0.000 0.999 136 S CB -0.202 62.857 63.200 -0.234 0.000 0.844 136 S HN 0.371 nan 8.310 nan 0.000 0.459 137 R N 1.045 121.290 120.500 -0.426 0.000 2.075 137 R HA 0.078 4.418 4.340 0.000 0.000 0.232 137 R C 2.638 178.724 176.300 -0.357 0.000 1.126 137 R CA 1.888 57.728 56.100 -0.435 0.000 0.963 137 R CB -1.135 28.842 30.300 -0.539 0.000 0.858 137 R HN 0.415 nan 8.270 nan 0.000 0.435 138 S N -0.826 114.718 115.700 -0.260 0.000 2.368 138 S HA -0.144 4.326 4.470 0.000 0.000 0.225 138 S C 2.045 176.590 174.600 -0.093 0.000 1.030 138 S CA 1.739 59.829 58.200 -0.182 0.000 0.999 138 S CB -0.617 62.639 63.200 0.094 0.000 0.844 138 S HN 0.472 nan 8.310 nan 0.000 0.459 139 S N 0.173 115.827 115.700 -0.077 0.000 2.383 139 S HA -0.113 4.357 4.470 0.000 0.000 0.229 139 S C 2.105 176.667 174.600 -0.063 0.000 1.030 139 S CA 2.003 60.176 58.200 -0.046 0.000 1.002 139 S CB -0.754 62.412 63.200 -0.056 0.000 0.829 139 S HN 0.653 nan 8.310 nan 0.000 0.467 140 S N -0.216 115.409 115.700 -0.125 0.000 2.395 140 S HA 0.111 4.581 4.470 0.000 0.000 0.225 140 S C 1.687 176.220 174.600 -0.113 0.000 1.027 140 S CA 0.767 58.898 58.200 -0.115 0.000 0.965 140 S CB -0.229 62.881 63.200 -0.150 0.000 0.812 140 S HN 0.503 nan 8.310 nan 0.000 0.482 141 I N 0.229 120.669 120.570 -0.218 0.000 3.081 141 I HA 0.216 4.386 4.170 0.000 0.000 0.274 141 I C 0.915 176.992 176.117 -0.066 0.000 1.178 141 I CA 0.760 61.914 61.300 -0.242 0.000 1.460 141 I CB -0.937 36.761 38.000 -0.504 0.000 1.137 141 I HN 0.305 nan 8.210 nan 0.000 0.443 142 F N 0.719 120.702 119.950 0.055 0.000 2.704 142 F HA 0.221 4.748 4.527 0.000 0.000 0.304 142 F C 0.816 176.651 175.800 0.057 0.000 1.094 142 F CA -0.552 57.495 58.000 0.078 0.000 1.275 142 F CB -0.597 38.462 39.000 0.099 0.000 1.073 142 F HN -0.003 nan 8.300 nan 0.000 0.586 143 Q N 0.175 120.072 119.800 0.163 0.000 2.494 143 Q HA -0.188 4.152 4.340 0.000 0.000 0.266 143 Q C -0.049 176.012 176.000 0.102 0.000 1.053 143 Q CA 1.145 57.009 55.803 0.101 0.000 1.029 143 Q CB -2.532 26.262 28.738 0.093 0.000 1.423 143 Q HN 0.444 nan 8.270 nan 0.000 0.516 144 T N -3.228 111.402 114.554 0.126 0.000 2.791 144 T HA 0.530 4.880 4.350 0.000 0.000 0.288 144 T C -0.694 174.043 174.700 0.061 0.000 0.999 144 T CA -0.951 61.208 62.100 0.098 0.000 0.952 144 T CB 1.845 70.798 68.868 0.141 0.000 0.938 144 T HN 0.071 nan 8.240 nan 0.000 0.444 145 D N 3.737 124.151 120.400 0.023 0.000 2.485 145 D HA 0.338 4.979 4.640 0.000 0.000 0.229 145 D C -0.575 175.719 176.300 -0.009 0.000 1.101 145 D CA -0.743 53.257 54.000 0.000 0.000 0.906 145 D CB 0.041 40.833 40.800 -0.014 0.000 1.019 145 D HN 0.636 nan 8.370 nan 0.000 0.516 146 I N 3.619 124.191 120.570 0.004 0.000 2.330 146 I HA 0.131 4.302 4.170 0.000 0.000 0.289 146 I C 0.571 176.718 176.117 0.050 0.000 1.001 146 I CA -0.954 60.333 61.300 -0.021 0.000 1.193 146 I CB 1.280 39.226 38.000 -0.091 0.000 1.345 146 I HN 0.301 nan 8.210 nan 0.000 0.461 147 H N 8.830 127.871 119.070 -0.048 0.000 2.848 147 H HA 0.106 4.663 4.556 0.000 0.000 0.341 147 H C -1.855 173.494 175.328 0.035 0.000 1.060 147 H CA -1.323 54.712 56.048 -0.021 0.000 1.444 147 H CB 1.656 31.380 29.762 -0.063 0.000 1.446 147 H HN 0.344 nan 8.280 nan 0.000 0.583 148 P HA -0.085 nan 4.420 nan 0.000 0.221 148 P C 0.744 178.069 177.300 0.043 0.000 1.145 148 P CA 1.522 64.575 63.100 -0.078 0.000 0.795 148 P CB 0.138 31.623 31.700 -0.357 0.000 0.775 149 A N -0.864 122.006 122.820 0.082 0.000 2.178 149 A HA 0.379 4.699 4.320 0.000 0.000 0.211 149 A C 1.272 179.016 177.584 0.266 0.000 1.157 149 A CA 0.279 52.406 52.037 0.151 0.000 0.780 149 A CB -0.930 18.100 19.000 0.049 0.000 0.828 149 A HN 0.223 nan 8.150 nan 0.000 0.476 150 A N 0.219 123.176 122.820 0.229 0.000 2.466 150 A HA 0.479 4.800 4.320 0.000 0.000 0.238 150 A C 0.406 178.001 177.584 0.018 0.000 1.074 150 A CA 0.055 52.130 52.037 0.063 0.000 0.774 150 A CB 0.061 18.998 19.000 -0.106 0.000 1.015 150 A HN 0.521 nan 8.150 nan 0.000 0.498 151 R N 0.405 120.871 120.500 -0.057 0.000 2.437 151 R HA 0.595 4.935 4.340 0.000 0.000 0.310 151 R C -1.404 174.854 176.300 -0.071 0.000 0.955 151 R CA -0.298 55.735 56.100 -0.112 0.000 0.851 151 R CB 1.523 31.792 30.300 -0.052 0.000 1.161 151 R HN 0.655 nan 8.270 nan 0.000 0.446 152 L N 2.193 123.391 121.223 -0.041 0.000 2.349 152 L HA 0.522 4.863 4.340 0.000 0.000 0.278 152 L C 0.842 177.735 176.870 0.038 0.000 0.996 152 L CA -0.903 53.930 54.840 -0.012 0.000 0.825 152 L CB 2.013 44.062 42.059 -0.017 0.000 1.243 152 L HN 0.732 nan 8.230 nan 0.000 0.412 153 G N 1.476 110.300 108.800 0.040 0.000 2.570 153 G HA2 0.347 4.308 3.960 0.000 0.000 0.276 153 G HA3 0.347 4.308 3.960 0.000 0.000 0.276 153 G C 0.136 175.081 174.900 0.075 0.000 1.346 153 G CA -0.181 44.955 45.100 0.060 0.000 1.034 153 G HN 0.642 nan 8.290 nan 0.000 0.512 154 S N -2.390 113.354 115.700 0.074 0.000 2.713 154 S HA 0.541 5.011 4.470 0.000 0.000 0.283 154 S C 1.063 175.699 174.600 0.060 0.000 1.161 154 S CA 0.380 58.619 58.200 0.066 0.000 0.999 154 S CB 1.225 64.448 63.200 0.038 0.000 1.039 154 S HN 2.365 nan 8.310 nan 0.000 0.548 155 G N -0.368 108.463 108.800 0.052 0.000 2.249 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.273 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.273 155 G C -0.376 174.589 174.900 0.108 0.000 1.036 155 G CA 0.389 45.528 45.100 0.065 0.000 0.824 155 G HN 1.089 nan 8.290 nan 0.000 0.504 156 L N 0.280 121.580 121.223 0.128 0.000 2.305 156 L HA 0.832 5.172 4.340 0.000 0.000 0.281 156 L C -0.394 176.624 176.870 0.246 0.000 1.085 156 L CA -1.500 53.429 54.840 0.150 0.000 0.813 156 L CB 0.800 42.923 42.059 0.106 0.000 1.157 156 L HN 0.158 nan 8.230 nan 0.000 0.436 157 F N 6.619 126.599 119.950 0.050 0.000 2.403 157 F HA 0.490 5.017 4.527 0.000 0.000 0.355 157 F C -1.382 174.439 175.800 0.034 0.000 1.119 157 F CA -1.351 56.678 58.000 0.048 0.000 1.007 157 F CB 1.065 40.088 39.000 0.038 0.000 1.194 157 F HN 0.296 nan 8.300 nan 0.000 0.443 158 L N 6.076 127.306 121.223 0.012 0.000 2.314 158 L HA 0.275 4.616 4.340 0.000 0.000 0.275 158 L C -0.507 176.167 176.870 -0.326 0.000 1.068 158 L CA -0.233 54.513 54.840 -0.157 0.000 0.894 158 L CB 0.269 42.315 42.059 -0.023 0.000 1.275 158 L HN 0.452 nan 8.230 nan 0.000 0.432 159 D N 2.689 122.674 120.400 -0.692 0.000 2.295 159 D HA 0.191 4.831 4.640 0.000 0.000 0.248 159 D C 0.972 177.150 176.300 -0.204 0.000 1.154 159 D CA 0.418 53.985 54.000 -0.721 0.000 0.857 159 D CB 0.437 40.584 40.800 -1.087 0.000 1.117 159 D HN 0.495 nan 8.370 nan 0.000 0.468 160 H N 3.605 122.683 119.070 0.013 0.000 5.017 160 H HA -0.397 4.160 4.556 0.000 0.000 0.071 160 H C 1.407 176.762 175.328 0.046 0.000 0.562 160 H CA 2.316 58.388 56.048 0.039 0.000 1.051 160 H CB -1.485 28.273 29.762 -0.007 0.000 0.480 160 H HN 0.689 nan 8.280 nan 0.000 0.749 161 A N -0.741 122.198 122.820 0.198 0.000 3.995 161 A HA -0.278 4.042 4.320 0.000 0.000 0.247 161 A C 1.085 178.750 177.584 0.136 0.000 0.802 161 A CA 2.113 54.219 52.037 0.114 0.000 1.413 161 A CB -2.424 16.613 19.000 0.062 0.000 1.038 161 A HN 0.739 nan 8.150 nan 0.000 0.728 162 T N 0.597 115.241 114.554 0.151 0.000 2.750 162 T HA 0.440 4.790 4.350 0.000 0.000 0.277 162 T C 1.804 176.572 174.700 0.114 0.000 0.996 162 T CA 1.836 64.007 62.100 0.119 0.000 1.195 162 T CB 0.204 69.119 68.868 0.077 0.000 0.963 162 T HN 2.360 nan 8.240 nan 0.000 0.516 163 G N 2.195 111.044 108.800 0.081 0.000 2.176 163 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 163 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 163 G C 0.093 175.016 174.900 0.040 0.000 0.979 163 G CA -0.119 45.015 45.100 0.056 0.000 0.641 163 G HN 0.792 nan 8.290 nan 0.000 0.530 164 L N 1.283 122.532 121.223 0.043 0.000 2.601 164 L HA 0.486 4.826 4.340 0.000 0.000 0.277 164 L C 0.273 177.142 176.870 -0.002 0.000 1.219 164 L CA 0.359 55.207 54.840 0.013 0.000 0.915 164 L CB 0.980 43.047 42.059 0.013 0.000 1.160 164 L HN 0.183 nan 8.230 nan 0.000 0.494 165 V N 6.133 126.033 119.914 -0.023 0.000 2.483 165 V HA 0.496 4.616 4.120 0.000 0.000 0.297 165 V C -0.627 175.424 176.094 -0.072 0.000 1.027 165 V CA -0.640 61.636 62.300 -0.040 0.000 0.855 165 V CB 1.929 33.731 31.823 -0.035 0.000 0.995 165 V HN 0.501 nan 8.190 nan 0.000 0.424 166 V N 3.938 123.796 119.914 -0.092 0.000 2.443 166 V HA 0.674 4.794 4.120 0.000 0.000 0.293 166 V C 0.727 176.705 176.094 -0.192 0.000 1.021 166 V CA -0.416 61.801 62.300 -0.139 0.000 0.848 166 V CB 1.797 33.536 31.823 -0.140 0.000 0.998 166 V HN 0.925 nan 8.190 nan 0.000 0.424 167 G N 1.987 110.553 108.800 -0.390 0.000 2.539 167 G HA2 0.292 4.252 3.960 0.000 0.000 0.258 167 G HA3 0.292 4.252 3.960 0.000 0.000 0.258 167 G C 0.732 175.366 174.900 -0.443 0.000 1.202 167 G CA 0.128 44.762 45.100 -0.777 0.000 0.851 167 G HN 0.907 nan 8.290 nan 0.000 0.556 168 E N -0.770 119.214 120.200 -0.361 0.000 2.147 168 E HA -0.233 4.117 4.350 0.000 0.000 0.199 168 E C 1.932 178.521 176.600 -0.019 0.000 1.005 168 E CA 1.907 58.088 56.400 -0.365 0.000 0.810 168 E CB -0.008 29.346 29.700 -0.577 0.000 0.736 168 E HN 0.517 nan 8.360 nan 0.000 0.460 169 T N -2.525 112.192 114.554 0.272 0.000 3.129 169 T HA 0.555 4.905 4.350 0.000 0.000 0.267 169 T C 0.270 175.056 174.700 0.143 0.000 1.018 169 T CA -0.046 62.158 62.100 0.173 0.000 0.903 169 T CB 0.688 69.607 68.868 0.085 0.000 1.067 169 T HN 0.284 nan 8.240 nan 0.000 0.549 170 A N 1.096 123.980 122.820 0.107 0.000 2.386 170 A HA 0.647 4.967 4.320 0.000 0.000 0.248 170 A C -0.152 177.440 177.584 0.014 0.000 1.082 170 A CA -0.347 51.715 52.037 0.042 0.000 0.789 170 A CB 0.413 19.391 19.000 -0.037 0.000 1.025 170 A HN 0.490 nan 8.150 nan 0.000 0.490 171 V N 1.985 121.905 119.914 0.010 0.000 2.733 171 V HA 0.464 4.585 4.120 0.000 0.000 0.306 171 V C -0.791 175.301 176.094 -0.003 0.000 1.084 171 V CA -0.497 61.806 62.300 0.004 0.000 0.905 171 V CB 1.892 33.729 31.823 0.023 0.000 1.010 171 V HN 0.681 nan 8.190 nan 0.000 0.424 172 V N 3.716 123.623 119.914 -0.011 0.000 2.443 172 V HA 0.427 4.547 4.120 0.000 0.000 0.293 172 V C 0.209 176.311 176.094 0.012 0.000 1.021 172 V CA -0.600 61.697 62.300 -0.005 0.000 0.848 172 V CB 1.502 33.311 31.823 -0.022 0.000 0.998 172 V HN 0.922 nan 8.190 nan 0.000 0.424 173 E N 1.952 122.166 120.200 0.023 0.000 2.620 173 E HA 0.179 4.529 4.350 0.000 0.000 0.255 173 E C -0.654 175.970 176.600 0.041 0.000 1.346 173 E CA -0.668 55.752 56.400 0.033 0.000 1.013 173 E CB 0.569 30.288 29.700 0.033 0.000 1.131 173 E HN 0.626 nan 8.360 nan 0.000 0.608 174 D N 0.427 120.856 120.400 0.047 0.000 2.357 174 D HA 0.036 4.677 4.640 0.000 0.000 0.242 174 D C -0.331 176.003 176.300 0.056 0.000 1.153 174 D CA 0.276 54.308 54.000 0.054 0.000 0.918 174 D CB 0.174 41.008 40.800 0.057 0.000 1.181 174 D HN 0.436 nan 8.370 nan 0.000 0.435 175 N N -1.378 117.360 118.700 0.064 0.000 2.740 175 N HA -0.156 4.584 4.740 0.000 0.000 0.248 175 N C -0.981 174.576 175.510 0.078 0.000 1.062 175 N CA -0.074 53.019 53.050 0.071 0.000 0.704 175 N CB -0.939 37.585 38.487 0.062 0.000 0.968 175 N HN 0.056 nan 8.380 nan 0.000 0.547 176 V N 0.126 120.089 119.914 0.080 0.000 2.612 176 V HA 0.574 4.694 4.120 0.000 0.000 0.301 176 V C 0.455 176.607 176.094 0.097 0.000 1.046 176 V CA -0.457 61.885 62.300 0.070 0.000 0.946 176 V CB 2.063 33.913 31.823 0.044 0.000 1.003 176 V HN 0.224 nan 8.190 nan 0.000 0.459 177 S N 4.480 120.228 115.700 0.080 0.000 2.473 177 S HA 0.737 5.208 4.470 0.000 0.000 0.307 177 S C -0.663 173.910 174.600 -0.044 0.000 1.094 177 S CA -0.415 57.818 58.200 0.056 0.000 1.070 177 S CB 1.247 64.526 63.200 0.131 0.000 1.019 177 S HN 0.497 nan 8.310 nan 0.000 0.480 178 I N 3.291 123.785 120.570 -0.126 0.000 2.498 178 I HA 0.346 4.516 4.170 0.000 0.000 0.290 178 I C -0.641 175.365 176.117 -0.185 0.000 1.032 178 I CA -0.828 60.398 61.300 -0.123 0.000 1.073 178 I CB 1.344 39.296 38.000 -0.080 0.000 1.251 178 I HN 0.260 nan 8.210 nan 0.000 0.426 179 L N 4.499 125.627 121.223 -0.157 0.000 2.479 179 L HA 0.316 4.656 4.340 0.000 0.000 0.249 179 L C 0.715 177.521 176.870 -0.107 0.000 1.178 179 L CA -0.446 54.303 54.840 -0.152 0.000 0.811 179 L CB 0.353 42.268 42.059 -0.241 0.000 1.187 179 L HN 0.638 nan 8.230 nan 0.000 0.480 180 H N -0.119 118.962 119.070 0.019 0.000 2.983 180 H HA 0.036 4.592 4.556 0.000 0.000 0.361 180 H C 0.925 176.255 175.328 0.002 0.000 1.145 180 H CA 0.363 56.426 56.048 0.024 0.000 1.404 180 H CB 0.013 29.804 29.762 0.047 0.000 1.356 180 H HN 0.764 nan 8.280 nan 0.000 0.612 181 G N 0.977 109.826 108.800 0.082 0.000 2.168 181 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 181 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 181 G C 0.094 174.977 174.900 -0.027 0.000 0.977 181 G CA 0.272 45.386 45.100 0.023 0.000 0.659 181 G HN 0.666 nan 8.290 nan 0.000 0.533 182 V N 1.279 121.167 119.914 -0.042 0.000 2.498 182 V HA 0.541 4.662 4.120 0.000 0.000 0.279 182 V C 0.754 176.827 176.094 -0.035 0.000 1.048 182 V CA 0.364 62.634 62.300 -0.050 0.000 0.967 182 V CB 1.603 33.388 31.823 -0.064 0.000 0.988 182 V HN 0.274 nan 8.190 nan 0.000 0.473 183 T N 6.992 121.527 114.554 -0.032 0.000 2.771 183 T HA 0.525 4.875 4.350 0.000 0.000 0.281 183 T C -0.157 174.523 174.700 -0.034 0.000 0.982 183 T CA -0.269 61.812 62.100 -0.032 0.000 0.978 183 T CB 0.587 69.443 68.868 -0.021 0.000 0.930 183 T HN 0.385 nan 8.240 nan 0.000 0.447 184 L N 3.944 125.136 121.223 -0.051 0.000 2.360 184 L HA 0.605 4.945 4.340 0.000 0.000 0.265 184 L C 0.839 177.662 176.870 -0.078 0.000 1.066 184 L CA -0.478 54.333 54.840 -0.048 0.000 0.929 184 L CB 0.223 42.247 42.059 -0.058 0.000 1.306 184 L HN 0.787 nan 8.230 nan 0.000 0.434 185 G N 0.831 109.624 108.800 -0.011 0.000 3.166 185 G HA2 0.784 4.744 3.960 0.000 0.000 0.267 185 G HA3 0.784 4.744 3.960 0.000 0.000 0.267 185 G C -0.925 174.103 174.900 0.213 0.000 1.256 185 G CA -0.375 44.742 45.100 0.029 0.000 0.859 185 G HN 0.437 nan 8.290 nan 0.000 0.590 186 G N -2.662 106.255 108.800 0.196 0.000 2.569 186 G HA2 0.861 4.821 3.960 0.000 0.000 0.300 186 G HA3 0.861 4.821 3.960 0.000 0.000 0.300 186 G C 0.196 175.135 174.900 0.065 0.000 1.269 186 G CA 0.874 46.072 45.100 0.164 0.000 0.959 186 G HN 2.188 nan 8.290 nan 0.000 0.478 193 D N 1.615 121.970 120.400 -0.075 0.000 2.346 193 D HA 0.268 4.908 4.640 0.000 0.000 0.267 193 D C 1.307 177.527 176.300 -0.133 0.000 1.320 193 D CA 0.119 54.070 54.000 -0.082 0.000 0.951 193 D CB 0.244 41.022 40.800 -0.036 0.000 1.079 193 D HN 0.555 nan 8.370 nan 0.000 0.509 194 R N 1.859 122.204 120.500 -0.259 0.000 2.519 194 R HA 0.162 4.502 4.340 0.000 0.000 0.375 194 R C -0.441 175.647 176.300 -0.354 0.000 0.926 194 R CA -0.466 55.434 56.100 -0.335 0.000 1.166 194 R CB 0.083 30.135 30.300 -0.413 0.000 1.626 194 R HN 0.271 nan 8.270 nan 0.000 0.529 195 H N 0.663 119.721 119.070 -0.020 0.000 2.797 195 H HA 0.491 5.047 4.556 0.000 0.000 0.372 195 H C -2.744 172.575 175.328 -0.016 0.000 1.168 195 H CA -2.483 53.552 56.048 -0.021 0.000 1.163 195 H CB 2.384 32.127 29.762 -0.032 0.000 1.778 195 H HN -0.098 nan 8.280 nan 0.000 0.551 196 P HA 0.027 nan 4.420 nan 0.000 0.272 196 P C -0.945 176.381 177.300 0.043 0.000 1.230 196 P CA -0.338 62.796 63.100 0.057 0.000 0.788 196 P CB 0.676 32.397 31.700 0.036 0.000 0.949 197 K N 2.753 123.171 120.400 0.031 0.000 2.339 197 K HA 0.435 4.755 4.320 0.000 0.000 0.264 197 K C -0.448 176.165 176.600 0.022 0.000 0.986 197 K CA -0.480 55.822 56.287 0.026 0.000 0.866 197 K CB 1.093 33.609 32.500 0.026 0.000 1.103 197 K HN 0.351 nan 8.250 nan 0.000 0.441 198 I N 4.050 124.630 120.570 0.017 0.000 2.312 198 I HA 0.264 4.434 4.170 0.000 0.000 0.290 198 I C 0.777 176.907 176.117 0.023 0.000 1.008 198 I CA -0.694 60.616 61.300 0.017 0.000 1.226 198 I CB 0.655 38.660 38.000 0.009 0.000 1.371 198 I HN 0.234 nan 8.210 nan 0.000 0.468 199 R N 3.528 124.046 120.500 0.029 0.000 2.649 199 R HA 0.177 4.517 4.340 0.000 0.000 0.270 199 R C 0.219 176.541 176.300 0.036 0.000 1.105 199 R CA -0.730 55.389 56.100 0.032 0.000 1.193 199 R CB 0.442 30.763 30.300 0.036 0.000 1.120 199 R HN 0.595 nan 8.270 nan 0.000 0.561 200 Q N -0.115 119.707 119.800 0.037 0.000 2.315 200 Q HA 0.219 4.559 4.340 0.000 0.000 0.289 200 Q C 0.686 176.714 176.000 0.045 0.000 1.044 200 Q CA 1.182 57.010 55.803 0.041 0.000 0.920 200 Q CB 0.343 29.104 28.738 0.039 0.000 1.214 200 Q HN 0.821 nan 8.270 nan 0.000 0.392 201 G N 1.577 110.406 108.800 0.049 0.000 2.176 201 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 201 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 201 G C -0.061 174.869 174.900 0.050 0.000 0.979 201 G CA -0.096 45.035 45.100 0.052 0.000 0.641 201 G HN 0.769 nan 8.290 nan 0.000 0.530 202 V N 1.143 121.084 119.914 0.045 0.000 2.740 202 V HA 0.477 4.597 4.120 0.000 0.000 0.303 202 V C 0.689 176.804 176.094 0.034 0.000 1.054 202 V CA 0.193 62.514 62.300 0.036 0.000 1.106 202 V CB 1.540 33.380 31.823 0.029 0.000 0.957 202 V HN 0.521 nan 8.190 nan 0.000 0.486 203 L N 6.768 128.007 121.223 0.027 0.000 2.322 203 L HA 0.620 4.960 4.340 0.000 0.000 0.281 203 L C -0.493 176.376 176.870 -0.002 0.000 1.014 203 L CA 0.155 55.006 54.840 0.019 0.000 0.815 203 L CB 1.296 43.372 42.059 0.028 0.000 1.247 203 L HN 0.525 nan 8.230 nan 0.000 0.421 204 I N 5.514 126.071 120.570 -0.021 0.000 2.390 204 I HA 0.427 4.597 4.170 0.000 0.000 0.283 204 I C 0.888 176.966 176.117 -0.066 0.000 1.016 204 I CA -0.577 60.700 61.300 -0.038 0.000 1.151 204 I CB 1.364 39.339 38.000 -0.041 0.000 1.293 204 I HN 0.768 nan 8.210 nan 0.000 0.458 205 G N 4.066 112.829 108.800 -0.062 0.000 2.653 205 G HA2 0.493 4.453 3.960 0.000 0.000 0.265 205 G HA3 0.493 4.453 3.960 0.000 0.000 0.265 205 G C 0.048 174.859 174.900 -0.148 0.000 1.237 205 G CA -0.441 44.606 45.100 -0.088 0.000 0.946 205 G HN 0.733 nan 8.290 nan 0.000 0.522 206 A N -1.335 121.356 122.820 -0.215 0.000 2.450 206 A HA 0.550 4.870 4.320 0.000 0.000 0.255 206 A C 1.490 178.948 177.584 -0.210 0.000 1.096 206 A CA 0.997 52.803 52.037 -0.385 0.000 0.778 206 A CB -0.178 18.447 19.000 -0.625 0.000 1.031 206 A HN 2.529 nan 8.150 nan 0.000 0.494 207 G N 0.722 109.416 108.800 -0.178 0.000 2.176 207 G HA2 0.126 4.086 3.960 0.000 0.000 0.253 207 G HA3 0.126 4.086 3.960 0.000 0.000 0.253 207 G C 0.590 175.454 174.900 -0.059 0.000 0.979 207 G CA 0.394 45.446 45.100 -0.080 0.000 0.641 207 G HN 2.170 nan 8.290 nan 0.000 0.530 208 A N -0.152 122.626 122.820 -0.070 0.000 2.440 208 A HA 0.663 4.983 4.320 0.000 0.000 0.251 208 A C 0.322 177.885 177.584 -0.035 0.000 1.089 208 A CA 0.529 52.538 52.037 -0.047 0.000 0.779 208 A CB 0.366 19.337 19.000 -0.048 0.000 1.022 208 A HN 0.387 nan 8.150 nan 0.000 0.492 209 K N 1.794 122.181 120.400 -0.023 0.000 2.339 209 K HA 0.551 4.871 4.320 0.000 0.000 0.264 209 K C -1.396 175.199 176.600 -0.008 0.000 0.986 209 K CA 0.147 56.425 56.287 -0.015 0.000 0.866 209 K CB 1.435 33.930 32.500 -0.009 0.000 1.103 209 K HN 0.537 nan 8.250 nan 0.000 0.441 210 I N 4.668 125.235 120.570 -0.006 0.000 2.382 210 I HA 0.320 4.490 4.170 0.000 0.000 0.285 210 I C -1.011 175.116 176.117 0.016 0.000 1.007 210 I CA -0.287 61.015 61.300 0.003 0.000 1.142 210 I CB 0.737 38.737 38.000 -0.000 0.000 1.289 210 I HN 0.328 nan 8.210 nan 0.000 0.453 211 L N 6.106 127.341 121.223 0.021 0.000 2.362 211 L HA 0.966 5.306 4.340 0.000 0.000 0.275 211 L C 0.439 177.329 176.870 0.033 0.000 0.998 211 L CA -0.678 54.183 54.840 0.035 0.000 0.820 211 L CB 1.712 43.787 42.059 0.026 0.000 1.270 211 L HN 0.795 nan 8.230 nan 0.000 0.415 212 G N 2.070 110.898 108.800 0.047 0.000 2.603 212 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 212 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 212 G C -0.744 174.164 174.900 0.014 0.000 1.286 212 G CA -0.836 44.274 45.100 0.016 0.000 0.871 212 G HN 0.681 nan 8.290 nan 0.000 0.568 213 N N 0.790 119.481 118.700 -0.015 0.000 2.744 213 N HA 0.329 5.069 4.740 0.000 0.000 0.290 213 N C 0.582 176.094 175.510 0.003 0.000 1.206 213 N CA 0.398 53.442 53.050 -0.010 0.000 1.119 213 N CB -0.915 37.554 38.487 -0.030 0.000 1.449 213 N HN 0.874 nan 8.380 nan 0.000 0.514 214 I N -1.297 119.281 120.570 0.014 0.000 3.002 214 I HA 0.532 4.702 4.170 0.000 0.000 0.310 214 I C -0.720 175.409 176.117 0.019 0.000 1.087 214 I CA -1.253 60.055 61.300 0.014 0.000 1.017 214 I CB 2.198 40.205 38.000 0.013 0.000 1.226 214 I HN 0.161 nan 8.210 nan 0.000 0.443 215 Q N 2.700 122.512 119.800 0.020 0.000 2.306 215 Q HA 0.709 5.049 4.340 0.000 0.000 0.265 215 Q C -1.834 174.181 176.000 0.025 0.000 1.022 215 Q CA -0.909 54.908 55.803 0.023 0.000 0.853 215 Q CB 2.588 31.341 28.738 0.026 0.000 1.327 215 Q HN 0.575 nan 8.270 nan 0.000 0.449 216 V N 2.581 122.511 119.914 0.026 0.000 2.328 216 V HA 0.499 4.619 4.120 0.000 0.000 0.278 216 V C 0.658 176.776 176.094 0.040 0.000 1.021 216 V CA -0.227 62.089 62.300 0.027 0.000 0.838 216 V CB 0.895 32.730 31.823 0.020 0.000 0.999 216 V HN 0.912 nan 8.190 nan 0.000 0.447 217 G N 4.204 113.038 108.800 0.056 0.000 2.699 217 G HA2 0.290 4.251 3.960 0.000 0.000 0.246 217 G HA3 0.290 4.251 3.960 0.000 0.000 0.246 217 G C 0.170 175.126 174.900 0.093 0.000 1.219 217 G CA -0.293 44.861 45.100 0.089 0.000 0.866 217 G HN 0.864 nan 8.290 nan 0.000 0.572 221 K N 1.092 121.497 120.400 0.009 0.000 2.378 221 K HA 0.600 4.920 4.320 0.000 0.000 0.252 221 K C -1.371 175.227 176.600 -0.002 0.000 0.931 221 K CA -0.818 55.472 56.287 0.006 0.000 0.794 221 K CB 1.486 33.990 32.500 0.007 0.000 1.181 221 K HN 0.300 nan 8.250 nan 0.000 0.425 222 I N 2.531 123.097 120.570 -0.007 0.000 2.330 222 I HA 0.266 4.436 4.170 0.000 0.000 0.289 222 I C 0.561 176.666 176.117 -0.019 0.000 1.001 222 I CA -0.870 60.422 61.300 -0.013 0.000 1.193 222 I CB 0.693 38.683 38.000 -0.016 0.000 1.345 222 I HN 0.714 nan 8.210 nan 0.000 0.461 223 A N 5.113 127.923 122.820 -0.017 0.000 2.386 223 A HA 0.641 4.961 4.320 0.000 0.000 0.248 223 A C 0.746 178.313 177.584 -0.028 0.000 1.082 223 A CA -0.249 51.777 52.037 -0.018 0.000 0.789 223 A CB 0.234 19.226 19.000 -0.013 0.000 1.025 223 A HN 0.903 nan 8.150 nan 0.000 0.490 224 A N 0.392 123.192 122.820 -0.034 0.000 2.587 224 A HA 0.436 4.756 4.320 0.000 0.000 0.235 224 A C 1.699 179.262 177.584 -0.035 0.000 1.044 224 A CA 0.996 53.005 52.037 -0.047 0.000 0.754 224 A CB -0.939 18.036 19.000 -0.042 0.000 0.968 224 A HN 2.789 nan 8.150 nan 0.000 0.509 225 G N 1.871 110.647 108.800 -0.041 0.000 2.189 225 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 225 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 225 G C 0.522 175.409 174.900 -0.021 0.000 0.975 225 G CA 0.534 45.617 45.100 -0.027 0.000 0.644 225 G HN 1.335 nan 8.290 nan 0.000 0.537 226 S N -0.710 114.976 115.700 -0.023 0.000 2.560 226 S HA 0.425 4.896 4.470 0.000 0.000 0.284 226 S C 0.446 175.037 174.600 -0.015 0.000 1.327 226 S CA 0.043 58.233 58.200 -0.017 0.000 1.055 226 S CB 2.078 65.268 63.200 -0.016 0.000 0.868 226 S HN 0.736 nan 8.310 nan 0.000 0.506 227 V N 4.122 124.030 119.914 -0.010 0.000 2.326 227 V HA 0.298 4.418 4.120 0.000 0.000 0.281 227 V C -0.398 175.694 176.094 -0.004 0.000 1.015 227 V CA -0.610 61.685 62.300 -0.007 0.000 0.823 227 V CB 1.203 33.023 31.823 -0.005 0.000 1.009 227 V HN 0.669 nan 8.190 nan 0.000 0.436 228 V N 6.925 126.837 119.914 -0.003 0.000 2.347 228 V HA 0.402 4.522 4.120 0.000 0.000 0.280 228 V C 0.502 176.597 176.094 0.003 0.000 1.021 228 V CA -0.164 62.136 62.300 -0.001 0.000 0.847 228 V CB 1.557 33.379 31.823 -0.001 0.000 0.990 228 V HN 0.752 nan 8.190 nan 0.000 0.444 229 L N 3.423 124.647 121.223 0.003 0.000 2.966 229 L HA 0.461 4.801 4.340 0.000 0.000 0.262 229 L C 0.714 177.587 176.870 0.004 0.000 1.165 229 L CA 0.080 54.922 54.840 0.004 0.000 0.978 229 L CB 0.270 42.330 42.059 0.002 0.000 1.337 229 L HN 0.692 nan 8.230 nan 0.000 0.563 230 K N 0.261 120.664 120.400 0.005 0.000 2.543 230 K HA 0.600 4.920 4.320 0.000 0.000 0.255 230 K C -0.196 176.409 176.600 0.007 0.000 0.934 230 K CA -0.493 55.797 56.287 0.005 0.000 0.810 230 K CB 1.202 33.704 32.500 0.003 0.000 1.315 230 K HN -0.089 nan 8.250 nan 0.000 0.433 231 S N 0.851 116.557 115.700 0.010 0.000 2.558 231 S HA 0.239 4.709 4.470 0.000 0.000 0.293 231 S C 0.287 174.895 174.600 0.014 0.000 1.292 231 S CA -0.307 57.901 58.200 0.015 0.000 1.063 231 S CB 0.234 63.445 63.200 0.018 0.000 0.831 231 S HN 0.563 nan 8.310 nan 0.000 0.499 232 V N 6.671 126.595 119.914 0.017 0.000 2.398 232 V HA 0.355 4.475 4.120 0.000 0.000 0.286 232 V C -1.779 174.331 176.094 0.026 0.000 1.026 232 V CA -1.937 60.371 62.300 0.013 0.000 0.868 232 V CB 1.142 32.971 31.823 0.009 0.000 0.982 232 V HN 0.673 nan 8.190 nan 0.000 0.443 233 P HA 0.112 nan 4.420 nan 0.000 0.274 233 P C -0.381 176.939 177.300 0.034 0.000 1.260 233 P CA -0.128 62.996 63.100 0.040 0.000 0.793 233 P CB 0.342 32.033 31.700 -0.016 0.000 1.048 234 H N -0.196 118.880 119.070 0.009 0.000 2.679 234 H HA 0.126 4.682 4.556 0.000 0.000 0.369 234 H C -0.030 175.305 175.328 0.010 0.000 1.178 234 H CA 0.014 56.069 56.048 0.011 0.000 1.419 234 H CB -0.759 29.010 29.762 0.012 0.000 1.458 234 H HN 0.424 nan 8.280 nan 0.000 0.605 235 N N -1.219 117.469 118.700 -0.020 0.000 2.727 235 N HA -0.204 4.536 4.740 0.000 0.000 0.249 235 N C -0.563 174.890 175.510 -0.094 0.000 1.048 235 N CA 1.098 54.112 53.050 -0.060 0.000 0.714 235 N CB -1.256 37.193 38.487 -0.063 0.000 0.959 235 N HN 0.677 nan 8.380 nan 0.000 0.544 236 V N -5.099 114.775 119.914 -0.067 0.000 3.102 236 V HA 0.823 4.943 4.120 0.000 0.000 0.312 236 V C 0.383 176.463 176.094 -0.024 0.000 1.135 236 V CA -0.713 61.555 62.300 -0.053 0.000 1.022 236 V CB 2.480 34.264 31.823 -0.064 0.000 1.056 236 V HN -0.019 nan 8.190 nan 0.000 0.436 237 T N 2.437 116.979 114.554 -0.020 0.000 2.859 237 T HA 0.734 5.084 4.350 0.000 0.000 0.281 237 T C -0.238 174.454 174.700 -0.013 0.000 1.005 237 T CA -0.143 61.950 62.100 -0.012 0.000 1.025 237 T CB 1.366 70.229 68.868 -0.008 0.000 0.977 237 T HN 1.501 nan 8.240 nan 0.000 0.458 238 V N -0.298 119.610 119.914 -0.010 0.000 3.001 238 V HA 1.075 5.195 4.120 0.000 0.000 0.314 238 V C -0.764 175.324 176.094 -0.010 0.000 1.099 238 V CA -1.101 61.193 62.300 -0.010 0.000 0.989 238 V CB 1.412 33.230 31.823 -0.009 0.000 1.040 238 V HN 1.214 nan 8.190 nan 0.000 0.434 239 A N 1.062 123.876 122.820 -0.009 0.000 2.608 239 A HA 1.026 5.346 4.320 0.000 0.000 0.292 239 A C -0.004 177.575 177.584 -0.008 0.000 1.066 239 A CA 0.077 52.109 52.037 -0.010 0.000 0.676 239 A CB 0.898 19.893 19.000 -0.009 0.000 1.277 239 A HN 3.033 nan 8.150 nan 0.000 0.413 240 G N -1.504 107.291 108.800 -0.009 0.000 2.592 240 G HA2 0.421 4.382 3.960 0.000 0.000 0.684 240 G HA3 0.421 4.382 3.960 0.000 0.000 0.684 240 G C -1.024 173.872 174.900 -0.007 0.000 1.291 240 G CA -0.239 44.857 45.100 -0.007 0.000 0.891 240 G HN 1.875 nan 8.290 nan 0.000 0.544 241 V N 2.966 122.877 119.914 -0.006 0.000 2.340 241 V HA 0.545 4.665 4.120 0.000 0.000 0.277 241 V C -1.104 174.988 176.094 -0.004 0.000 1.017 241 V CA -0.654 61.643 62.300 -0.005 0.000 0.820 241 V CB 0.895 32.715 31.823 -0.005 0.000 1.028 241 V HN 0.920 nan 8.190 nan 0.000 0.436 242 P HA 0.578 nan 4.420 nan 0.000 0.276 242 P C -0.312 176.985 177.300 -0.004 0.000 1.261 242 P CA -0.397 62.701 63.100 -0.003 0.000 0.800 242 P CB 1.078 32.777 31.700 -0.002 0.000 1.066 243 A N 1.897 124.714 122.820 -0.005 0.000 2.440 243 A HA 0.472 4.792 4.320 0.000 0.000 0.251 243 A C 0.330 177.910 177.584 -0.005 0.000 1.089 243 A CA -0.292 51.742 52.037 -0.006 0.000 0.779 243 A CB 0.000 18.997 19.000 -0.006 0.000 1.022 243 A HN 0.437 nan 8.150 nan 0.000 0.492 244 R N 1.323 121.820 120.500 -0.006 0.000 2.837 244 R HA 0.462 4.802 4.340 0.000 0.000 0.271 244 R C -0.846 175.448 176.300 -0.009 0.000 0.993 244 R CA -0.885 55.211 56.100 -0.007 0.000 0.931 244 R CB 1.098 31.394 30.300 -0.006 0.000 1.206 244 R HN 0.714 nan 8.270 nan 0.000 0.474 245 I N 3.085 123.649 120.570 -0.011 0.000 2.618 245 I HA 0.005 4.175 4.170 0.000 0.000 0.284 245 I C 1.652 177.761 176.117 -0.013 0.000 1.146 245 I CA 0.495 61.786 61.300 -0.015 0.000 1.425 245 I CB 0.407 38.395 38.000 -0.020 0.000 1.383 245 I HN 0.615 nan 8.210 nan 0.000 0.562 246 I N 2.416 122.978 120.570 -0.013 0.000 4.154 246 I HA 0.634 4.804 4.170 0.000 0.000 0.334 246 I C 0.578 176.688 176.117 -0.012 0.000 1.371 246 I CA -0.202 61.092 61.300 -0.011 0.000 1.110 246 I CB 0.376 38.371 38.000 -0.008 0.000 1.085 246 I HN 0.638 nan 8.210 nan 0.000 0.398 247 G N 0.804 109.594 108.800 -0.016 0.000 2.320 247 G HA2 0.209 4.169 3.960 0.000 0.000 0.297 247 G HA3 0.209 4.169 3.960 0.000 0.000 0.297 247 G C -1.754 173.131 174.900 -0.025 0.000 1.344 247 G CA -0.836 44.253 45.100 -0.018 0.000 0.851 247 G HN 0.211 nan 8.290 nan 0.000 0.567 248 E N -0.895 119.290 120.200 -0.025 0.000 2.280 248 E HA 0.714 5.064 4.350 0.000 0.000 0.261 248 E C -0.351 176.238 176.600 -0.018 0.000 1.088 248 E CA -0.539 55.842 56.400 -0.032 0.000 0.915 248 E CB 2.017 31.698 29.700 -0.032 0.000 1.141 248 E HN 0.488 nan 8.360 nan 0.000 0.433 249 T N -0.952 113.593 114.554 -0.016 0.000 2.749 249 T HA 0.588 4.938 4.350 0.000 0.000 0.310 249 T C -1.150 173.555 174.700 0.010 0.000 1.496 249 T CA -0.319 61.781 62.100 -0.000 0.000 1.006 249 T CB 1.582 70.451 68.868 0.003 0.000 1.457 249 T HN 0.603 nan 8.240 nan 0.000 0.497 250 G N 0.000 108.812 108.800 0.020 0.000 5.446 250 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 250 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 250 G CA 0.000 45.119 45.100 0.032 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925