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 2q6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHNLIAFLS DVGSADEAHA LCKGVMYGVA PAATIVDITH DVAPFDVREG DATA SEQUENCE ALFLADVPHS FPAHTVICAY VYPETGTATH TIAVRNEKGQ LLVGPNNGLL DATA SEQUENCE SFALDASPAV ECHEVLSPDV MNQPVTPTWY GKDIVAACAA HLAAGTDLAA DATA SEQUENCE VGPRIDPKQI VRLPYASASX XXXXIRGEVV RIDRAFGNVW TNIPTHLIGX DATA SEQUENCE XXXXXXRLEV KIXXLSDTVL ELPFCKTFGE VDEGQPLLYL NSRGRLALGL DATA SEQUENCE NQSNFIEKWP VVPGDSITVS P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.445 176.300 0.242 0.000 1.140 1 M CA 0.000 55.391 55.300 0.151 0.000 0.988 1 M CB 0.000 32.709 32.600 0.182 0.000 1.302 2 Q N 2.994 122.872 119.800 0.130 0.000 2.304 2 Q HA 0.029 4.368 4.340 -0.001 0.000 0.315 2 Q C -1.166 174.923 176.000 0.149 0.000 1.075 2 Q CA 1.239 57.118 55.803 0.126 0.000 0.988 2 Q CB 0.297 29.061 28.738 0.043 0.000 1.146 2 Q HN 0.797 nan 8.270 nan 0.000 0.383 3 H N 2.992 122.101 119.070 0.066 0.000 2.569 3 H HA 0.124 4.679 4.556 -0.001 0.000 0.247 3 H C -0.173 175.225 175.328 0.116 0.000 1.346 3 H CA -0.591 55.524 56.048 0.112 0.000 1.502 3 H CB 0.457 30.263 29.762 0.074 0.000 1.512 3 H HN 0.692 nan 8.280 nan 0.000 0.502 4 N N 1.454 120.281 118.700 0.211 0.000 2.521 4 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 4 N C 0.025 175.645 175.510 0.184 0.000 1.146 4 N CA 0.048 53.196 53.050 0.163 0.000 0.893 4 N CB 0.609 39.159 38.487 0.105 0.000 0.975 4 N HN 0.281 nan 8.380 nan 0.000 0.451 5 L N 1.036 122.397 121.223 0.230 0.000 2.280 5 L HA 0.507 4.847 4.340 -0.001 0.000 0.287 5 L C -1.009 175.921 176.870 0.100 0.000 1.023 5 L CA -0.738 54.201 54.840 0.166 0.000 0.819 5 L CB 0.664 42.813 42.059 0.150 0.000 1.212 5 L HN 0.030 nan 8.230 nan 0.000 0.420 6 I N 5.388 125.993 120.570 0.058 0.000 2.330 6 I HA 0.551 4.721 4.170 -0.001 0.000 0.289 6 I C 0.115 176.239 176.117 0.012 0.000 1.001 6 I CA -0.491 60.807 61.300 -0.003 0.000 1.193 6 I CB 1.581 39.533 38.000 -0.080 0.000 1.345 6 I HN 0.742 nan 8.210 nan 0.000 0.461 7 A N 7.095 129.879 122.820 -0.060 0.000 2.276 7 A HA 0.670 4.989 4.320 -0.001 0.000 0.316 7 A C -1.096 176.503 177.584 0.026 0.000 1.229 7 A CA -0.271 51.691 52.037 -0.124 0.000 0.851 7 A CB 0.594 19.226 19.000 -0.613 0.000 1.165 7 A HN 0.529 nan 8.150 nan 0.000 0.513 8 F N 3.394 123.281 119.950 -0.105 0.000 2.477 8 F HA 0.667 5.194 4.527 -0.001 0.000 0.335 8 F C -1.098 174.591 175.800 -0.186 0.000 1.130 8 F CA -1.662 56.305 58.000 -0.055 0.000 0.948 8 F CB 1.485 40.528 39.000 0.071 0.000 1.154 8 F HN 0.537 nan 8.300 nan 0.000 0.439 9 L N 5.954 127.069 121.223 -0.179 0.000 2.381 9 L HA 0.862 5.202 4.340 -0.001 0.000 0.268 9 L C -0.947 175.631 176.870 -0.488 0.000 0.997 9 L CA -0.043 54.531 54.840 -0.444 0.000 0.818 9 L CB 1.887 43.845 42.059 -0.170 0.000 1.310 9 L HN 0.758 nan 8.230 nan 0.000 0.416 10 S N 0.846 116.238 115.700 -0.513 0.000 2.727 10 S HA 0.422 4.891 4.470 -0.001 0.000 0.278 10 S C -0.898 173.575 174.600 -0.211 0.000 1.186 10 S CA -0.077 57.858 58.200 -0.443 0.000 0.836 10 S CB 1.370 64.126 63.200 -0.740 0.000 1.186 10 S HN 0.740 nan 8.310 nan 0.000 0.499 11 D N 0.424 120.730 120.400 -0.156 0.000 2.402 11 D HA 0.088 4.728 4.640 -0.001 0.000 0.216 11 D C 1.530 177.782 176.300 -0.080 0.000 1.128 11 D CA 0.444 54.383 54.000 -0.101 0.000 0.833 11 D CB -0.127 40.609 40.800 -0.108 0.000 0.971 11 D HN 0.651 nan 8.370 nan 0.000 0.503 12 V N -2.817 117.075 119.914 -0.036 0.000 3.623 12 V HA 0.439 4.559 4.120 -0.001 0.000 0.271 12 V C 1.116 177.175 176.094 -0.057 0.000 1.248 12 V CA 0.461 62.754 62.300 -0.011 0.000 1.156 12 V CB -1.055 30.833 31.823 0.108 0.000 0.870 12 V HN 0.417 nan 8.190 nan 0.000 0.453 13 G N 1.090 109.843 108.800 -0.079 0.000 2.814 13 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.677 13 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.677 13 G C 0.189 174.923 174.900 -0.278 0.000 1.429 13 G CA 0.184 45.213 45.100 -0.118 0.000 0.868 13 G HN 1.648 nan 8.290 nan 0.000 0.553 14 S N -1.194 114.313 115.700 -0.321 0.000 2.650 14 S HA 0.587 5.056 4.470 -0.001 0.000 0.240 14 S C 1.622 176.110 174.600 -0.186 0.000 1.007 14 S CA 0.881 58.718 58.200 -0.605 0.000 0.984 14 S CB 1.118 64.040 63.200 -0.463 0.000 0.910 14 S HN 2.107 nan 8.310 nan 0.000 0.509 15 A N 1.581 124.350 122.820 -0.086 0.000 2.275 15 A HA 0.391 4.711 4.320 -0.001 0.000 0.212 15 A C 0.682 178.287 177.584 0.035 0.000 1.201 15 A CA 0.467 52.497 52.037 -0.012 0.000 0.843 15 A CB -0.168 18.817 19.000 -0.026 0.000 0.873 15 A HN 0.703 nan 8.150 nan 0.000 0.492 16 D N -2.235 118.209 120.400 0.074 0.000 2.837 16 D HA 0.170 4.809 4.640 -0.001 0.000 0.294 16 D C 0.658 177.073 176.300 0.192 0.000 1.158 16 D CA 0.086 54.148 54.000 0.103 0.000 1.073 16 D CB -0.039 40.794 40.800 0.055 0.000 1.419 16 D HN -0.060 nan 8.370 nan 0.000 0.584 17 E N 0.036 120.319 120.200 0.137 0.000 2.435 17 E HA 0.011 4.361 4.350 -0.001 0.000 0.195 17 E C 1.566 178.263 176.600 0.162 0.000 1.029 17 E CA 0.699 57.167 56.400 0.114 0.000 0.865 17 E CB -0.340 29.412 29.700 0.087 0.000 0.833 17 E HN 0.456 nan 8.360 nan 0.000 0.510 18 A N 3.286 126.254 122.820 0.247 0.000 1.873 18 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 18 A C 2.281 180.174 177.584 0.515 0.000 1.193 18 A CA 2.171 54.455 52.037 0.413 0.000 0.629 18 A CB -1.399 17.704 19.000 0.172 0.000 0.826 18 A HN 0.660 nan 8.150 nan 0.000 0.447 19 H N -0.839 118.335 119.070 0.173 0.000 2.421 19 H HA 0.098 4.653 4.556 -0.001 0.000 0.298 19 H C 2.040 177.469 175.328 0.169 0.000 1.087 19 H CA 1.660 57.722 56.048 0.022 0.000 1.330 19 H CB -0.938 28.438 29.762 -0.644 0.000 1.388 19 H HN 0.410 nan 8.280 nan 0.000 0.526 20 A N 2.019 124.505 122.820 -0.557 0.000 1.929 20 A HA 0.053 4.373 4.320 -0.001 0.000 0.216 20 A C 2.859 180.416 177.584 -0.044 0.000 1.176 20 A CA 0.842 52.682 52.037 -0.328 0.000 0.628 20 A CB -0.727 18.068 19.000 -0.341 0.000 0.816 20 A HN 0.359 nan 8.150 nan 0.000 0.444 21 L N -0.653 120.593 121.223 0.039 0.000 2.083 21 L HA -0.258 4.081 4.340 -0.001 0.000 0.209 21 L C 2.650 179.483 176.870 -0.062 0.000 1.083 21 L CA 1.222 56.081 54.840 0.030 0.000 0.752 21 L CB -0.952 41.174 42.059 0.111 0.000 0.899 21 L HN 0.466 nan 8.230 nan 0.000 0.433 22 C N 0.128 119.414 119.300 -0.023 0.000 2.429 22 C HA -0.147 4.313 4.460 -0.001 0.000 0.277 22 C C 2.814 177.708 174.990 -0.159 0.000 1.262 22 C CA 0.702 59.665 59.018 -0.092 0.000 1.733 22 C CB -0.720 27.135 27.740 0.193 0.000 2.010 22 C HN 0.448 nan 8.230 nan 0.000 0.483 23 K N 0.618 120.979 120.400 -0.066 0.000 2.057 23 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 23 K C 2.299 178.850 176.600 -0.083 0.000 1.050 23 K CA 1.543 57.735 56.287 -0.158 0.000 0.935 23 K CB -0.541 31.956 32.500 -0.005 0.000 0.715 23 K HN 0.589 nan 8.250 nan 0.000 0.439 24 G N 1.306 110.126 108.800 0.033 0.000 2.476 24 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 24 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 24 G C 1.599 176.501 174.900 0.005 0.000 1.164 24 G CA 0.949 46.095 45.100 0.077 0.000 0.768 24 G HN 0.100 nan 8.290 nan 0.000 0.560 25 V N 0.986 120.849 119.914 -0.084 0.000 2.332 25 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 25 V C 2.930 178.933 176.094 -0.151 0.000 1.055 25 V CA 2.189 64.415 62.300 -0.124 0.000 1.038 25 V CB -0.400 31.314 31.823 -0.182 0.000 0.651 25 V HN 0.387 nan 8.190 nan 0.000 0.450 26 M N -1.669 117.801 119.600 -0.217 0.000 2.132 26 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 26 M C 2.321 178.501 176.300 -0.201 0.000 1.065 26 M CA 2.001 57.135 55.300 -0.276 0.000 1.122 26 M CB -0.517 31.840 32.600 -0.405 0.000 1.365 26 M HN 0.314 nan 8.290 nan 0.000 0.411 27 Y N 0.386 120.629 120.300 -0.095 0.000 2.274 27 Y HA -0.094 4.456 4.550 -0.001 0.000 0.290 27 Y C 2.601 178.458 175.900 -0.072 0.000 1.145 27 Y CA 1.384 59.444 58.100 -0.067 0.000 1.203 27 Y CB -1.420 37.015 38.460 -0.042 0.000 0.984 27 Y HN 0.254 nan 8.280 nan 0.000 0.533 28 G N -0.857 107.983 108.800 0.067 0.000 2.418 28 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 28 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 28 G C 1.766 176.638 174.900 -0.046 0.000 1.158 28 G CA 1.361 46.464 45.100 0.004 0.000 0.771 28 G HN 0.301 nan 8.290 nan 0.000 0.545 29 V N 0.486 120.330 119.914 -0.117 0.000 2.446 29 V HA 0.320 4.439 4.120 -0.001 0.000 0.244 29 V C 1.721 177.724 176.094 -0.153 0.000 1.039 29 V CA 1.516 63.686 62.300 -0.217 0.000 1.045 29 V CB -0.051 31.493 31.823 -0.465 0.000 0.681 29 V HN 0.437 nan 8.190 nan 0.000 0.459 30 A N 0.679 123.439 122.820 -0.100 0.000 2.978 30 A HA 0.538 4.858 4.320 -0.001 0.000 0.341 30 A C -1.484 176.123 177.584 0.038 0.000 1.105 30 A CA -0.982 51.029 52.037 -0.044 0.000 0.819 30 A CB 0.340 19.301 19.000 -0.065 0.000 1.080 30 A HN 0.300 nan 8.150 nan 0.000 0.476 31 P HA -0.080 nan 4.420 nan 0.000 0.230 31 P C 1.090 178.436 177.300 0.078 0.000 1.158 31 P CA 1.409 64.556 63.100 0.079 0.000 0.769 31 P CB 0.313 32.032 31.700 0.033 0.000 0.807 32 A N -0.619 122.237 122.820 0.060 0.000 2.218 32 A HA 0.449 4.768 4.320 -0.001 0.000 0.209 32 A C 1.324 178.957 177.584 0.081 0.000 1.168 32 A CA 0.177 52.248 52.037 0.057 0.000 0.804 32 A CB -0.521 18.500 19.000 0.036 0.000 0.834 32 A HN 0.266 nan 8.150 nan 0.000 0.482 33 A N -0.243 122.639 122.820 0.102 0.000 2.316 33 A HA 0.573 4.892 4.320 -0.001 0.000 0.284 33 A C 0.192 177.876 177.584 0.165 0.000 1.115 33 A CA -0.075 52.025 52.037 0.104 0.000 0.812 33 A CB 0.150 19.174 19.000 0.040 0.000 1.064 33 A HN 0.162 nan 8.150 nan 0.000 0.489 34 T N 2.411 117.053 114.554 0.147 0.000 2.799 34 T HA 0.519 4.869 4.350 -0.001 0.000 0.286 34 T C -0.182 174.589 174.700 0.118 0.000 0.973 34 T CA 0.188 62.393 62.100 0.175 0.000 1.035 34 T CB 0.256 69.221 68.868 0.161 0.000 0.932 34 T HN 0.409 nan 8.240 nan 0.000 0.469 35 I N 3.169 123.806 120.570 0.112 0.000 2.378 35 I HA 0.546 4.715 4.170 -0.001 0.000 0.291 35 I C -0.420 175.791 176.117 0.156 0.000 0.992 35 I CA -0.997 60.327 61.300 0.041 0.000 1.154 35 I CB 1.705 39.598 38.000 -0.179 0.000 1.315 35 I HN 0.242 nan 8.210 nan 0.000 0.448 36 V N 6.092 126.112 119.914 0.176 0.000 2.588 36 V HA 0.398 4.517 4.120 -0.001 0.000 0.304 36 V C -0.714 175.504 176.094 0.207 0.000 1.042 36 V CA -0.511 61.914 62.300 0.208 0.000 0.877 36 V CB 2.166 34.136 31.823 0.246 0.000 0.996 36 V HN 0.591 nan 8.190 nan 0.000 0.425 37 D N 5.106 125.624 120.400 0.196 0.000 2.382 37 D HA 0.303 4.943 4.640 -0.001 0.000 0.245 37 D C 0.951 177.258 176.300 0.013 0.000 1.120 37 D CA 0.189 54.247 54.000 0.097 0.000 0.890 37 D CB 2.017 42.876 40.800 0.097 0.000 1.201 37 D HN 0.470 nan 8.370 nan 0.000 0.433 38 I N 0.198 120.700 120.570 -0.112 0.000 2.272 38 I HA -0.064 4.106 4.170 -0.001 0.000 0.235 38 I C 1.321 177.337 176.117 -0.169 0.000 1.071 38 I CA 0.851 62.091 61.300 -0.100 0.000 1.374 38 I CB 0.232 38.162 38.000 -0.117 0.000 1.121 38 I HN 0.324 nan 8.210 nan 0.000 0.420 39 T N -1.847 112.519 114.554 -0.312 0.000 2.830 39 T HA 0.289 4.638 4.350 -0.001 0.000 0.322 39 T C -0.567 173.791 174.700 -0.570 0.000 1.501 39 T CA -0.602 61.303 62.100 -0.325 0.000 1.036 39 T CB 0.811 69.566 68.868 -0.188 0.000 1.379 39 T HN 0.201 nan 8.240 nan 0.000 0.493 40 H N 1.542 120.494 119.070 -0.196 0.000 2.672 40 H HA 0.272 4.827 4.556 -0.000 0.000 0.277 40 H C -0.010 175.219 175.328 -0.166 0.000 1.074 40 H CA -0.134 55.763 56.048 -0.251 0.000 1.173 40 H CB 0.702 30.253 29.762 -0.352 0.000 1.558 40 H HN 0.513 nan 8.280 nan 0.000 0.539 41 D N 1.284 121.664 120.400 -0.033 0.000 2.395 41 D HA 0.055 4.694 4.640 -0.001 0.000 0.226 41 D C 0.535 176.869 176.300 0.056 0.000 1.146 41 D CA -0.017 53.979 54.000 -0.007 0.000 0.830 41 D CB 0.981 41.770 40.800 -0.018 0.000 0.958 41 D HN 0.007 nan 8.370 nan 0.000 0.501 42 V N 1.738 121.684 119.914 0.055 0.000 2.694 42 V HA 0.053 4.172 4.120 -0.001 0.000 0.306 42 V C 1.114 177.154 176.094 -0.090 0.000 1.054 42 V CA -0.595 61.693 62.300 -0.020 0.000 1.161 42 V CB 0.393 32.153 31.823 -0.105 0.000 0.916 42 V HN 0.230 nan 8.190 nan 0.000 0.490 43 A N 8.847 131.600 122.820 -0.111 0.000 2.531 43 A HA 0.322 4.642 4.320 -0.001 0.000 0.236 43 A C -1.791 175.665 177.584 -0.215 0.000 1.062 43 A CA -0.853 51.104 52.037 -0.133 0.000 0.760 43 A CB -0.457 18.484 19.000 -0.099 0.000 0.995 43 A HN 0.739 nan 8.150 nan 0.000 0.501 44 P HA 0.090 nan 4.420 nan 0.000 0.262 44 P C -0.171 176.680 177.300 -0.749 0.000 1.182 44 P CA 0.529 63.170 63.100 -0.765 0.000 0.761 44 P CB -0.197 30.845 31.700 -1.098 0.000 0.795 45 F N -0.427 119.531 119.950 0.013 0.000 2.825 45 F HA -0.218 4.308 4.527 -0.001 0.000 0.358 45 F C 0.582 176.380 175.800 -0.003 0.000 0.639 45 F CA 0.533 58.544 58.000 0.019 0.000 1.153 45 F CB -2.634 36.375 39.000 0.016 0.000 1.610 45 F HN 0.276 nan 8.300 nan 0.000 0.305 46 D N 1.627 122.051 120.400 0.040 0.000 2.517 46 D HA 0.386 5.025 4.640 -0.001 0.000 0.220 46 D C 1.286 177.560 176.300 -0.042 0.000 1.158 46 D CA 0.262 54.260 54.000 -0.005 0.000 0.992 46 D CB 0.576 41.336 40.800 -0.068 0.000 1.058 46 D HN 0.071 nan 8.370 nan 0.000 0.516 47 V N 3.744 123.657 119.914 -0.003 0.000 2.332 47 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 47 V C 2.612 178.661 176.094 -0.075 0.000 1.055 47 V CA 1.709 63.988 62.300 -0.035 0.000 1.038 47 V CB -0.465 31.347 31.823 -0.018 0.000 0.651 47 V HN 0.480 nan 8.190 nan 0.000 0.450 48 R N 0.069 120.544 120.500 -0.043 0.000 2.081 48 R HA -0.222 4.117 4.340 -0.001 0.000 0.235 48 R C 2.399 178.682 176.300 -0.027 0.000 1.131 48 R CA 2.049 58.150 56.100 0.002 0.000 0.960 48 R CB -0.251 30.090 30.300 0.068 0.000 0.856 48 R HN 0.686 nan 8.270 nan 0.000 0.436 49 E N -0.809 119.302 120.200 -0.148 0.000 2.051 49 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 49 E C 1.834 178.062 176.600 -0.620 0.000 0.991 49 E CA 1.455 57.616 56.400 -0.399 0.000 0.799 49 E CB -0.351 29.070 29.700 -0.464 0.000 0.748 49 E HN 0.523 nan 8.360 nan 0.000 0.449 50 G N 0.642 109.206 108.800 -0.393 0.000 2.440 50 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 50 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 50 G C 1.662 176.503 174.900 -0.099 0.000 1.154 50 G CA 1.082 46.031 45.100 -0.252 0.000 0.767 50 G HN 0.438 nan 8.290 nan 0.000 0.552 51 A N 0.511 123.279 122.820 -0.086 0.000 1.902 51 A HA 0.076 4.396 4.320 -0.001 0.000 0.217 51 A C 2.456 180.190 177.584 0.249 0.000 1.181 51 A CA 1.369 53.375 52.037 -0.052 0.000 0.623 51 A CB -0.409 18.375 19.000 -0.359 0.000 0.818 51 A HN 0.365 nan 8.150 nan 0.000 0.443 52 L N -1.607 119.810 121.223 0.323 0.000 2.046 52 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 52 L C 2.371 179.500 176.870 0.431 0.000 1.077 52 L CA 0.980 56.068 54.840 0.414 0.000 0.747 52 L CB -0.552 41.686 42.059 0.299 0.000 0.896 52 L HN 0.319 nan 8.230 nan 0.000 0.432 53 F N -0.042 119.995 119.950 0.145 0.000 2.269 53 F HA -0.135 4.391 4.527 -0.001 0.000 0.301 53 F C 2.201 178.055 175.800 0.091 0.000 1.082 53 F CA 0.887 58.946 58.000 0.097 0.000 1.360 53 F CB -0.838 38.179 39.000 0.028 0.000 1.041 53 F HN 0.042 nan 8.300 nan 0.000 0.512 54 L N -1.051 120.335 121.223 0.272 0.000 2.509 54 L HA 0.062 4.401 4.340 -0.001 0.000 0.222 54 L C 2.515 179.487 176.870 0.170 0.000 1.123 54 L CA 0.512 55.450 54.840 0.162 0.000 0.856 54 L CB -0.741 41.373 42.059 0.090 0.000 0.985 54 L HN 0.028 nan 8.230 nan 0.000 0.456 55 A N 0.411 123.368 122.820 0.227 0.000 1.892 55 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 55 A C 1.875 179.552 177.584 0.155 0.000 1.188 55 A CA 2.491 54.648 52.037 0.199 0.000 0.631 55 A CB -0.503 18.611 19.000 0.189 0.000 0.822 55 A HN 0.397 nan 8.150 nan 0.000 0.447 56 D N -1.750 118.754 120.400 0.174 0.000 2.340 56 D HA 0.182 4.822 4.640 -0.001 0.000 0.217 56 D C 1.439 177.872 176.300 0.222 0.000 1.081 56 D CA 0.322 54.432 54.000 0.183 0.000 0.842 56 D CB 0.197 41.105 40.800 0.180 0.000 0.934 56 D HN 0.114 nan 8.370 nan 0.000 0.511 57 V N 1.340 121.369 119.914 0.191 0.000 2.307 57 V HA -0.116 4.004 4.120 -0.001 0.000 0.245 57 V C -0.564 175.662 176.094 0.220 0.000 1.045 57 V CA 1.600 64.018 62.300 0.196 0.000 1.024 57 V CB -1.206 30.622 31.823 0.008 0.000 0.651 57 V HN 0.237 nan 8.190 nan 0.000 0.449 58 P HA -0.213 nan 4.420 nan 0.000 0.215 58 P C 1.616 179.029 177.300 0.188 0.000 1.157 58 P CA 1.881 65.069 63.100 0.147 0.000 0.874 58 P CB -0.088 31.682 31.700 0.116 0.000 0.790 59 H N -0.915 118.222 119.070 0.111 0.000 2.357 59 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 59 H C 1.692 177.075 175.328 0.092 0.000 1.082 59 H CA 2.068 58.167 56.048 0.085 0.000 1.342 59 H CB -0.524 29.274 29.762 0.060 0.000 1.389 59 H HN -0.078 nan 8.280 nan 0.000 0.511 60 S N -0.736 114.965 115.700 0.002 0.000 2.461 60 S HA 0.088 4.558 4.470 -0.001 0.000 0.228 60 S C -0.047 174.452 174.600 -0.168 0.000 1.005 60 S CA 0.083 58.212 58.200 -0.118 0.000 0.942 60 S CB 0.031 63.253 63.200 0.036 0.000 0.776 60 S HN 0.198 nan 8.310 nan 0.000 0.514 61 F N 2.186 122.084 119.950 -0.086 0.000 2.432 61 F HA 0.424 4.950 4.527 -0.000 0.000 0.329 61 F C -2.057 173.676 175.800 -0.112 0.000 1.076 61 F CA -2.508 55.440 58.000 -0.086 0.000 1.018 61 F CB 0.945 39.911 39.000 -0.057 0.000 1.201 61 F HN -0.081 nan 8.300 nan 0.000 0.489 62 P HA 0.078 nan 4.420 nan 0.000 0.275 62 P C -0.180 177.074 177.300 -0.077 0.000 1.266 62 P CA -0.101 62.945 63.100 -0.090 0.000 0.793 62 P CB 0.727 32.313 31.700 -0.190 0.000 1.074 63 A N 0.721 123.543 122.820 0.003 0.000 2.019 63 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 63 A C 1.494 179.099 177.584 0.034 0.000 1.164 63 A CA 1.633 53.701 52.037 0.052 0.000 0.644 63 A CB -1.839 17.205 19.000 0.072 0.000 0.805 63 A HN 0.812 nan 8.150 nan 0.000 0.449 64 H N -1.663 117.379 119.070 -0.047 0.000 2.645 64 H HA 0.372 4.928 4.556 -0.001 0.000 0.300 64 H C -0.275 175.108 175.328 0.092 0.000 1.065 64 H CA 0.442 56.369 56.048 -0.203 0.000 1.173 64 H CB -0.793 28.854 29.762 -0.191 0.000 1.383 64 H HN 0.088 nan 8.280 nan 0.000 0.566 65 T N 1.292 115.887 114.554 0.067 0.000 2.837 65 T HA 0.357 4.707 4.350 -0.001 0.000 0.285 65 T C -0.138 174.659 174.700 0.162 0.000 0.984 65 T CA -0.777 61.376 62.100 0.089 0.000 1.049 65 T CB 1.938 70.829 68.868 0.038 0.000 0.947 65 T HN 0.149 nan 8.240 nan 0.000 0.472 66 V N 4.701 124.660 119.914 0.074 0.000 2.350 66 V HA 0.362 4.481 4.120 -0.001 0.000 0.276 66 V C 0.201 176.264 176.094 -0.050 0.000 1.028 66 V CA -0.749 61.543 62.300 -0.013 0.000 0.860 66 V CB 0.842 32.644 31.823 -0.034 0.000 0.990 66 V HN 0.790 nan 8.190 nan 0.000 0.453 67 I N 4.873 125.406 120.570 -0.061 0.000 2.308 67 I HA 0.205 4.374 4.170 -0.001 0.000 0.293 67 I C 0.234 176.344 176.117 -0.011 0.000 1.078 67 I CA 0.169 61.424 61.300 -0.074 0.000 1.292 67 I CB 0.624 38.576 38.000 -0.081 0.000 1.423 67 I HN 0.631 nan 8.210 nan 0.000 0.493 68 C N 7.327 126.648 119.300 0.035 0.000 2.251 68 C HA 0.840 5.299 4.460 -0.001 0.000 0.323 68 C C 0.324 175.469 174.990 0.258 0.000 1.241 68 C CA -0.195 58.893 59.018 0.116 0.000 1.601 68 C CB -0.757 27.004 27.740 0.035 0.000 2.251 68 C HN 0.836 nan 8.230 nan 0.000 0.488 69 A N 5.924 128.875 122.820 0.218 0.000 2.398 69 A HA 0.814 5.134 4.320 -0.001 0.000 0.301 69 A C -1.350 176.392 177.584 0.264 0.000 1.041 69 A CA -0.492 51.653 52.037 0.181 0.000 0.711 69 A CB 0.968 20.006 19.000 0.062 0.000 1.240 69 A HN 1.413 nan 8.150 nan 0.000 0.420 70 Y N -0.201 120.218 120.300 0.198 0.000 2.396 70 Y HA 0.710 5.259 4.550 -0.000 0.000 0.332 70 Y C -1.542 174.465 175.900 0.178 0.000 1.034 70 Y CA -1.315 56.903 58.100 0.196 0.000 1.057 70 Y CB 1.478 40.153 38.460 0.357 0.000 1.220 70 Y HN 0.351 nan 8.280 nan 0.000 0.440 71 V N 6.124 126.188 119.914 0.250 0.000 2.398 71 V HA 0.257 4.377 4.120 -0.001 0.000 0.282 71 V C -1.202 175.078 176.094 0.310 0.000 1.014 71 V CA -0.507 61.928 62.300 0.223 0.000 0.838 71 V CB 1.007 32.872 31.823 0.070 0.000 1.018 71 V HN 0.927 nan 8.190 nan 0.000 0.432 72 Y N 6.746 127.224 120.300 0.298 0.000 2.501 72 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 72 Y C -1.455 174.548 175.900 0.172 0.000 0.950 72 Y CA -1.905 56.337 58.100 0.237 0.000 1.120 72 Y CB 2.057 40.684 38.460 0.279 0.000 1.154 72 Y HN 0.534 nan 8.280 nan 0.000 0.630 73 P HA -0.134 nan 4.420 nan 0.000 0.228 73 P C 0.193 177.540 177.300 0.078 0.000 1.151 73 P CA 1.195 64.403 63.100 0.179 0.000 0.770 73 P CB 0.343 32.097 31.700 0.091 0.000 0.786 74 E N -0.766 119.553 120.200 0.198 0.000 2.445 74 E HA 0.036 4.386 4.350 -0.001 0.000 0.189 74 E C 0.719 177.264 176.600 -0.092 0.000 1.069 74 E CA -0.021 56.444 56.400 0.109 0.000 0.871 74 E CB -0.831 28.990 29.700 0.202 0.000 0.991 74 E HN 0.064 nan 8.360 nan 0.000 0.481 75 T N 0.060 114.400 114.554 -0.358 0.000 2.933 75 T HA 0.179 4.529 4.350 -0.001 0.000 0.306 75 T C 1.307 175.472 174.700 -0.892 0.000 1.045 75 T CA 1.335 62.856 62.100 -0.964 0.000 1.143 75 T CB 0.099 68.544 68.868 -0.705 0.000 1.003 75 T HN 0.559 nan 8.240 nan 0.000 0.540 76 G N 3.209 111.032 108.800 -1.630 0.000 2.148 76 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.254 76 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.254 76 G C 0.341 175.026 174.900 -0.358 0.000 0.981 76 G CA 1.035 45.561 45.100 -0.956 0.000 0.670 76 G HN 1.382 nan 8.290 nan 0.000 0.528 77 T N -4.202 110.191 114.554 -0.268 0.000 2.768 77 T HA 0.797 5.147 4.350 -0.001 0.000 0.268 77 T C 1.639 176.328 174.700 -0.019 0.000 0.969 77 T CA 0.519 62.563 62.100 -0.093 0.000 1.008 77 T CB 1.288 70.107 68.868 -0.082 0.000 1.371 77 T HN 1.286 nan 8.240 nan 0.000 0.587 78 A N 0.470 123.255 122.820 -0.057 0.000 2.168 78 A HA 0.230 4.550 4.320 -0.001 0.000 0.215 78 A C 1.560 178.935 177.584 -0.349 0.000 1.152 78 A CA 1.073 53.014 52.037 -0.161 0.000 0.716 78 A CB -1.281 17.650 19.000 -0.114 0.000 0.794 78 A HN 1.036 nan 8.150 nan 0.000 0.465 79 T N 0.809 115.291 114.554 -0.120 0.000 2.738 79 T HA 0.274 4.623 4.350 -0.001 0.000 0.293 79 T C 0.037 174.800 174.700 0.105 0.000 0.913 79 T CA -0.595 61.473 62.100 -0.054 0.000 1.103 79 T CB -0.309 68.590 68.868 0.053 0.000 0.880 79 T HN 0.377 nan 8.240 nan 0.000 0.526 80 H N 3.185 122.370 119.070 0.192 0.000 2.603 80 H HA 0.300 4.855 4.556 -0.001 0.000 0.370 80 H C 0.828 176.267 175.328 0.184 0.000 1.225 80 H CA -0.393 55.777 56.048 0.204 0.000 1.410 80 H CB 0.737 30.566 29.762 0.111 0.000 1.495 80 H HN 0.595 nan 8.280 nan 0.000 0.602 81 T N 2.773 117.531 114.554 0.341 0.000 2.889 81 T HA 0.431 4.781 4.350 -0.001 0.000 0.291 81 T C 0.845 175.612 174.700 0.112 0.000 0.995 81 T CA -0.540 61.669 62.100 0.182 0.000 1.092 81 T CB 0.150 69.136 68.868 0.196 0.000 0.954 81 T HN 0.439 nan 8.240 nan 0.000 0.506 82 I N -0.487 120.120 120.570 0.062 0.000 2.740 82 I HA 0.928 5.098 4.170 -0.001 0.000 0.303 82 I C -0.595 175.544 176.117 0.037 0.000 1.044 82 I CA -1.547 59.783 61.300 0.050 0.000 1.064 82 I CB 2.040 40.063 38.000 0.039 0.000 1.249 82 I HN 0.607 nan 8.210 nan 0.000 0.433 83 A N 4.677 127.524 122.820 0.045 0.000 2.343 83 A HA 0.839 5.159 4.320 -0.001 0.000 0.316 83 A C -0.937 176.675 177.584 0.046 0.000 1.104 83 A CA -0.598 51.456 52.037 0.028 0.000 0.768 83 A CB 1.627 20.630 19.000 0.006 0.000 1.213 83 A HN 0.571 nan 8.150 nan 0.000 0.456 84 V N 2.179 122.105 119.914 0.020 0.000 2.709 84 V HA 0.558 4.678 4.120 -0.001 0.000 0.308 84 V C 0.021 176.120 176.094 0.007 0.000 1.062 84 V CA -0.724 61.592 62.300 0.027 0.000 0.901 84 V CB 1.942 33.775 31.823 0.017 0.000 1.003 84 V HN 0.974 nan 8.190 nan 0.000 0.425 85 R N 3.475 123.989 120.500 0.024 0.000 2.294 85 R HA 0.466 4.806 4.340 -0.001 0.000 0.319 85 R C -0.120 176.201 176.300 0.033 0.000 0.984 85 R CA -0.445 55.666 56.100 0.018 0.000 0.861 85 R CB 0.903 31.219 30.300 0.028 0.000 1.104 85 R HN 0.949 nan 8.270 nan 0.000 0.451 86 N N 2.014 120.737 118.700 0.039 0.000 2.448 86 N HA 0.025 4.765 4.740 -0.001 0.000 0.274 86 N C 0.115 175.657 175.510 0.053 0.000 1.239 86 N CA -0.396 52.680 53.050 0.044 0.000 0.982 86 N CB 0.508 39.022 38.487 0.045 0.000 1.199 86 N HN 0.591 nan 8.380 nan 0.000 0.576 87 E N -0.850 119.380 120.200 0.049 0.000 2.268 87 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 87 E C 1.054 177.689 176.600 0.057 0.000 0.995 87 E CA 0.792 57.221 56.400 0.048 0.000 0.836 87 E CB -0.005 29.720 29.700 0.041 0.000 0.763 87 E HN 0.621 nan 8.360 nan 0.000 0.491 88 K N -0.518 119.922 120.400 0.067 0.000 2.366 88 K HA -0.062 4.258 4.320 -0.001 0.000 0.198 88 K C 1.063 177.716 176.600 0.089 0.000 1.044 88 K CA 0.903 57.235 56.287 0.076 0.000 0.973 88 K CB 0.279 32.829 32.500 0.083 0.000 0.767 88 K HN 0.212 nan 8.250 nan 0.000 0.475 89 G N 0.598 109.458 108.800 0.101 0.000 2.176 89 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.232 89 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.232 89 G C -0.378 174.670 174.900 0.247 0.000 0.986 89 G CA 0.073 45.261 45.100 0.145 0.000 0.643 89 G HN 0.412 nan 8.290 nan 0.000 0.522 90 Q N -0.341 119.566 119.800 0.178 0.000 2.443 90 Q HA 0.690 5.030 4.340 -0.001 0.000 0.232 90 Q C 0.427 176.452 176.000 0.042 0.000 1.026 90 Q CA 0.029 55.938 55.803 0.178 0.000 0.924 90 Q CB 1.035 29.838 28.738 0.109 0.000 1.256 90 Q HN 0.433 nan 8.270 nan 0.000 0.519 91 L N 1.669 122.846 121.223 -0.077 0.000 2.334 91 L HA 0.557 4.897 4.340 -0.001 0.000 0.273 91 L C -1.066 175.763 176.870 -0.069 0.000 1.013 91 L CA -0.864 53.891 54.840 -0.142 0.000 0.816 91 L CB 1.052 42.921 42.059 -0.317 0.000 1.278 91 L HN 0.374 nan 8.230 nan 0.000 0.431 92 L N 2.812 124.009 121.223 -0.045 0.000 2.408 92 L HA 0.695 5.035 4.340 -0.001 0.000 0.268 92 L C -0.816 176.047 176.870 -0.012 0.000 0.986 92 L CA -0.461 54.366 54.840 -0.022 0.000 0.820 92 L CB 2.190 44.244 42.059 -0.009 0.000 1.303 92 L HN 0.151 nan 8.230 nan 0.000 0.411 93 V N 1.112 121.028 119.914 0.005 0.000 2.638 93 V HA 1.016 5.135 4.120 -0.001 0.000 0.306 93 V C 0.082 176.208 176.094 0.053 0.000 1.052 93 V CA -0.348 61.966 62.300 0.023 0.000 0.885 93 V CB 1.537 33.373 31.823 0.021 0.000 0.999 93 V HN 0.919 nan 8.190 nan 0.000 0.424 94 G N 4.349 113.173 108.800 0.039 0.000 2.506 94 G HA2 0.645 4.605 3.960 -0.001 0.000 0.292 94 G HA3 0.645 4.605 3.960 -0.001 0.000 0.292 94 G C -3.490 171.364 174.900 -0.076 0.000 1.425 94 G CA -0.961 44.153 45.100 0.024 0.000 0.788 94 G HN 0.466 nan 8.290 nan 0.000 0.490 95 P HA 0.106 nan 4.420 nan 0.000 0.268 95 P C -0.462 176.700 177.300 -0.230 0.000 1.205 95 P CA -0.249 62.529 63.100 -0.536 0.000 0.771 95 P CB 0.886 31.886 31.700 -1.166 0.000 0.858 96 N N 3.070 121.698 118.700 -0.120 0.000 3.178 96 N HA -0.025 4.715 4.740 -0.001 0.000 0.300 96 N C 0.196 175.670 175.510 -0.059 0.000 1.242 96 N CA -0.118 52.901 53.050 -0.052 0.000 1.192 96 N CB -1.178 37.319 38.487 0.016 0.000 1.463 96 N HN 0.298 nan 8.380 nan 0.000 0.539 97 N N 0.122 118.768 118.700 -0.091 0.000 2.184 97 N HA 0.200 4.939 4.740 -0.001 0.000 0.234 97 N C 0.899 176.364 175.510 -0.074 0.000 1.282 97 N CA 0.174 53.184 53.050 -0.067 0.000 0.877 97 N CB 0.247 38.696 38.487 -0.063 0.000 1.184 97 N HN 0.210 nan 8.380 nan 0.000 0.510 98 G N 0.431 109.173 108.800 -0.096 0.000 2.213 98 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.226 98 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.226 98 G C 0.658 175.438 174.900 -0.200 0.000 0.992 98 G CA 0.240 45.255 45.100 -0.141 0.000 0.632 98 G HN 0.288 nan 8.290 nan 0.000 0.511 99 L N 0.930 122.062 121.223 -0.151 0.000 2.043 99 L HA 0.159 4.499 4.340 -0.001 0.000 0.212 99 L C 2.409 179.184 176.870 -0.159 0.000 1.075 99 L CA 2.565 57.319 54.840 -0.145 0.000 0.752 99 L CB -0.316 41.689 42.059 -0.090 0.000 0.891 99 L HN 0.432 nan 8.230 nan 0.000 0.432 100 L N -1.448 119.696 121.223 -0.132 0.000 2.591 100 L HA 0.032 4.371 4.340 -0.001 0.000 0.228 100 L C 2.180 178.973 176.870 -0.129 0.000 1.133 100 L CA 0.092 54.874 54.840 -0.096 0.000 0.880 100 L CB -0.486 41.542 42.059 -0.052 0.000 1.033 100 L HN 0.148 nan 8.230 nan 0.000 0.450 101 S N 0.700 116.243 115.700 -0.261 0.000 2.368 101 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 101 S C 1.650 176.179 174.600 -0.117 0.000 1.044 101 S CA 1.815 59.839 58.200 -0.294 0.000 1.062 101 S CB -0.285 62.542 63.200 -0.622 0.000 0.931 101 S HN 0.361 nan 8.310 nan 0.000 0.440 102 F N 1.287 121.229 119.950 -0.012 0.000 2.416 102 F HA 0.331 4.858 4.527 -0.000 0.000 0.296 102 F C 2.453 178.240 175.800 -0.021 0.000 1.099 102 F CA -0.300 57.675 58.000 -0.042 0.000 1.427 102 F CB -1.375 37.596 39.000 -0.048 0.000 1.079 102 F HN 0.168 nan 8.300 nan 0.000 0.536 103 A N 0.522 123.424 122.820 0.136 0.000 1.933 103 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 103 A C 2.245 179.869 177.584 0.066 0.000 1.175 103 A CA 1.371 53.462 52.037 0.089 0.000 0.628 103 A CB -1.073 17.959 19.000 0.053 0.000 0.814 103 A HN 0.384 nan 8.150 nan 0.000 0.444 104 L N -0.659 120.592 121.223 0.047 0.000 2.217 104 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 104 L C 1.863 178.762 176.870 0.047 0.000 1.107 104 L CA 0.922 55.784 54.840 0.037 0.000 0.783 104 L CB -0.583 41.486 42.059 0.016 0.000 0.919 104 L HN 0.264 nan 8.230 nan 0.000 0.442 105 D N 0.609 121.051 120.400 0.070 0.000 2.123 105 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 105 D C 2.234 178.552 176.300 0.029 0.000 0.992 105 D CA 1.581 55.612 54.000 0.053 0.000 0.833 105 D CB 0.036 40.870 40.800 0.058 0.000 0.954 105 D HN 0.319 nan 8.370 nan 0.000 0.455 106 A N -0.375 122.469 122.820 0.041 0.000 1.898 106 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 106 A C 1.386 178.996 177.584 0.043 0.000 1.181 106 A CA 1.034 53.092 52.037 0.035 0.000 0.620 106 A CB 0.127 19.163 19.000 0.060 0.000 0.819 106 A HN 0.150 nan 8.150 nan 0.000 0.442 107 S N 0.087 115.817 115.700 0.050 0.000 2.721 107 S HA 0.531 5.001 4.470 -0.001 0.000 0.264 107 S C -3.134 171.490 174.600 0.041 0.000 1.161 107 S CA -1.587 56.643 58.200 0.049 0.000 1.113 107 S CB 0.913 64.151 63.200 0.063 0.000 1.079 107 S HN 0.009 nan 8.310 nan 0.000 0.479 108 P HA 0.188 nan 4.420 nan 0.000 0.268 108 P C -0.679 176.638 177.300 0.028 0.000 1.208 108 P CA -0.149 62.968 63.100 0.028 0.000 0.777 108 P CB 0.389 32.103 31.700 0.024 0.000 0.875 109 A N 2.560 125.394 122.820 0.022 0.000 2.520 109 A HA 0.125 4.445 4.320 -0.001 0.000 0.245 109 A C 1.213 178.810 177.584 0.022 0.000 1.072 109 A CA 0.128 52.178 52.037 0.021 0.000 0.761 109 A CB -0.473 18.536 19.000 0.014 0.000 1.004 109 A HN 0.422 nan 8.150 nan 0.000 0.499 110 V N 1.970 121.901 119.914 0.028 0.000 2.788 110 V HA 0.164 4.283 4.120 -0.001 0.000 0.241 110 V C 0.895 177.006 176.094 0.028 0.000 1.083 110 V CA 1.496 63.813 62.300 0.028 0.000 1.103 110 V CB -0.223 31.621 31.823 0.035 0.000 0.800 110 V HN 0.920 nan 8.190 nan 0.000 0.476 111 E N -0.683 119.541 120.200 0.041 0.000 2.292 111 E HA 0.515 4.864 4.350 -0.001 0.000 0.272 111 E C -1.925 174.717 176.600 0.071 0.000 0.881 111 E CA -0.454 55.979 56.400 0.055 0.000 0.754 111 E CB 2.156 31.919 29.700 0.106 0.000 1.201 111 E HN 0.396 nan 8.360 nan 0.000 0.425 112 C N 3.475 122.786 119.300 0.018 0.000 2.535 112 C HA 0.612 5.071 4.460 -0.001 0.000 0.319 112 C C -0.706 174.225 174.990 -0.098 0.000 1.171 112 C CA -0.913 58.115 59.018 0.017 0.000 1.394 112 C CB 0.525 28.255 27.740 -0.017 0.000 1.990 112 C HN 0.699 nan 8.230 nan 0.000 0.466 113 H N 0.310 119.372 119.070 -0.014 0.000 2.768 113 H HA 0.384 4.939 4.556 -0.001 0.000 0.371 113 H C -0.747 174.568 175.328 -0.021 0.000 1.151 113 H CA -0.405 55.630 56.048 -0.021 0.000 1.165 113 H CB 2.065 31.809 29.762 -0.030 0.000 1.722 113 H HN 0.688 nan 8.280 nan 0.000 0.543 114 E N 1.406 121.645 120.200 0.066 0.000 2.313 114 E HA 0.177 4.527 4.350 -0.001 0.000 0.276 114 E C -0.451 176.147 176.600 -0.005 0.000 1.031 114 E CA -0.559 55.850 56.400 0.014 0.000 0.857 114 E CB 1.591 31.251 29.700 -0.066 0.000 1.040 114 E HN 0.161 nan 8.360 nan 0.000 0.408 115 V N 5.821 125.727 119.914 -0.014 0.000 2.338 115 V HA 0.049 4.169 4.120 -0.001 0.000 0.255 115 V C 0.693 176.732 176.094 -0.090 0.000 1.082 115 V CA 0.311 62.588 62.300 -0.039 0.000 0.951 115 V CB -0.182 31.630 31.823 -0.019 0.000 1.102 115 V HN 0.675 nan 8.190 nan 0.000 0.489 116 L N 2.473 123.631 121.223 -0.107 0.000 2.878 116 L HA 0.267 4.606 4.340 -0.001 0.000 0.253 116 L C 1.251 178.059 176.870 -0.104 0.000 1.135 116 L CA 0.251 55.014 54.840 -0.129 0.000 0.943 116 L CB 0.703 42.667 42.059 -0.158 0.000 1.307 116 L HN 0.583 nan 8.230 nan 0.000 0.545 117 S N 1.284 116.925 115.700 -0.099 0.000 2.505 117 S HA 0.185 4.655 4.470 -0.001 0.000 0.276 117 S C -1.501 173.030 174.600 -0.115 0.000 1.274 117 S CA -1.158 56.982 58.200 -0.100 0.000 1.053 117 S CB 1.013 64.149 63.200 -0.107 0.000 0.919 117 S HN -0.073 nan 8.310 nan 0.000 0.490 118 P HA -0.038 nan 4.420 nan 0.000 0.222 118 P C 0.448 177.675 177.300 -0.121 0.000 1.147 118 P CA 0.826 63.867 63.100 -0.099 0.000 0.790 118 P CB 0.083 31.740 31.700 -0.072 0.000 0.780 119 D N -1.083 119.230 120.400 -0.144 0.000 2.348 119 D HA -0.073 4.567 4.640 -0.001 0.000 0.216 119 D C 1.448 177.520 176.300 -0.381 0.000 0.970 119 D CA 0.887 54.770 54.000 -0.194 0.000 0.889 119 D CB -0.133 40.567 40.800 -0.167 0.000 0.912 119 D HN 0.193 nan 8.370 nan 0.000 0.524 120 V N -2.773 116.926 119.914 -0.358 0.000 3.376 120 V HA 0.332 4.452 4.120 -0.001 0.000 0.313 120 V C 0.489 176.492 176.094 -0.151 0.000 1.393 120 V CA -0.283 61.723 62.300 -0.489 0.000 1.125 120 V CB -0.520 31.119 31.823 -0.307 0.000 1.037 120 V HN -0.134 nan 8.190 nan 0.000 0.440 121 M N 1.457 120.986 119.600 -0.119 0.000 2.644 121 M HA 0.461 4.941 4.480 -0.001 0.000 0.316 121 M C -0.408 175.875 176.300 -0.029 0.000 1.200 121 M CA -0.460 54.796 55.300 -0.072 0.000 0.944 121 M CB 1.656 34.185 32.600 -0.118 0.000 1.691 121 M HN 0.134 nan 8.290 nan 0.000 0.471 122 N N 1.744 120.413 118.700 -0.051 0.000 2.406 122 N HA 0.091 4.830 4.740 -0.001 0.000 0.251 122 N C -1.312 174.165 175.510 -0.055 0.000 1.069 122 N CA -0.069 52.950 53.050 -0.051 0.000 0.947 122 N CB 0.743 39.173 38.487 -0.095 0.000 1.111 122 N HN 0.374 nan 8.380 nan 0.000 0.497 123 Q N 2.962 122.741 119.800 -0.035 0.000 2.230 123 Q HA 0.440 4.779 4.340 -0.001 0.000 0.253 123 Q C -1.955 174.035 176.000 -0.017 0.000 0.919 123 Q CA -1.583 54.204 55.803 -0.028 0.000 0.908 123 Q CB 0.926 29.650 28.738 -0.025 0.000 1.245 123 Q HN 0.619 nan 8.270 nan 0.000 0.437 124 P HA 0.213 nan 4.420 nan 0.000 0.279 124 P C -0.572 176.728 177.300 0.000 0.000 1.239 124 P CA -0.453 62.645 63.100 -0.003 0.000 0.789 124 P CB 0.807 32.514 31.700 0.010 0.000 0.933 125 V N 3.121 123.033 119.914 -0.004 0.000 2.470 125 V HA 0.117 4.237 4.120 -0.001 0.000 0.276 125 V C 1.099 177.243 176.094 0.083 0.000 1.040 125 V CA -0.061 62.243 62.300 0.006 0.000 1.008 125 V CB 0.281 32.070 31.823 -0.055 0.000 0.990 125 V HN 0.806 nan 8.190 nan 0.000 0.477 126 T N 3.977 118.601 114.554 0.118 0.000 2.780 126 T HA 0.284 4.634 4.350 -0.001 0.000 0.294 126 T C -1.717 173.105 174.700 0.203 0.000 0.949 126 T CA -1.807 60.383 62.100 0.150 0.000 1.074 126 T CB 1.432 70.401 68.868 0.168 0.000 0.910 126 T HN 0.412 nan 8.240 nan 0.000 0.501 127 P HA -0.130 nan 4.420 nan 0.000 0.216 127 P C 1.658 178.868 177.300 -0.151 0.000 1.150 127 P CA 1.263 64.372 63.100 0.016 0.000 0.843 127 P CB -0.134 31.551 31.700 -0.026 0.000 0.787 128 T N -7.592 106.943 114.554 -0.032 0.000 3.100 128 T HA -0.015 4.334 4.350 -0.001 0.000 0.253 128 T C 0.470 175.202 174.700 0.054 0.000 1.118 128 T CA 0.055 62.120 62.100 -0.058 0.000 1.058 128 T CB -0.445 68.397 68.868 -0.044 0.000 0.953 128 T HN 0.034 nan 8.240 nan 0.000 0.515 129 W N 1.453 122.724 121.300 -0.049 0.000 1.380 129 W HA 0.493 5.152 4.660 -0.001 0.000 0.298 129 W C -0.505 176.019 176.519 0.009 0.000 0.837 129 W CA -2.717 54.608 57.345 -0.034 0.000 2.343 129 W CB -0.388 29.071 29.460 -0.002 0.000 2.070 129 W HN 0.079 nan 8.180 nan 0.000 0.500 130 Y N 0.203 120.459 120.300 -0.074 0.000 2.315 130 Y HA -0.116 4.433 4.550 -0.001 0.000 0.288 130 Y C 2.378 178.159 175.900 -0.198 0.000 1.154 130 Y CA 1.646 59.626 58.100 -0.200 0.000 1.229 130 Y CB -1.211 36.959 38.460 -0.482 0.000 0.980 130 Y HN 0.241 nan 8.280 nan 0.000 0.540 131 G N -0.397 108.317 108.800 -0.144 0.000 2.476 131 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.218 131 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.218 131 G C 1.843 176.320 174.900 -0.706 0.000 1.164 131 G CA 1.326 45.835 45.100 -0.985 0.000 0.768 131 G HN 0.395 nan 8.290 nan 0.000 0.560 132 K N -0.206 119.717 120.400 -0.795 0.000 2.067 132 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 132 K C 1.744 178.077 176.600 -0.445 0.000 1.048 132 K CA 1.206 57.026 56.287 -0.778 0.000 0.954 132 K CB 0.066 31.607 32.500 -1.599 0.000 0.737 132 K HN 0.071 nan 8.250 nan 0.000 0.444 133 D N 0.082 120.268 120.400 -0.356 0.000 2.323 133 D HA 0.040 4.679 4.640 -0.001 0.000 0.209 133 D C 1.625 177.817 176.300 -0.180 0.000 0.973 133 D CA 0.784 54.652 54.000 -0.221 0.000 0.874 133 D CB 0.451 41.164 40.800 -0.145 0.000 0.930 133 D HN 0.325 nan 8.370 nan 0.000 0.521 134 I N -0.910 119.555 120.570 -0.175 0.000 3.518 134 I HA -0.052 4.117 4.170 -0.001 0.000 0.260 134 I C 2.094 178.181 176.117 -0.050 0.000 1.148 134 I CA 0.146 61.362 61.300 -0.140 0.000 1.440 134 I CB 0.027 37.889 38.000 -0.231 0.000 1.485 134 I HN -0.229 nan 8.210 nan 0.000 0.456 135 V N 1.710 121.627 119.914 0.006 0.000 2.244 135 V HA -0.235 3.885 4.120 -0.001 0.000 0.244 135 V C 2.768 178.873 176.094 0.018 0.000 1.042 135 V CA 2.328 64.675 62.300 0.078 0.000 1.006 135 V CB -1.049 30.908 31.823 0.223 0.000 0.641 135 V HN 0.467 nan 8.190 nan 0.000 0.446 136 A N 0.022 122.818 122.820 -0.040 0.000 1.877 136 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 136 A C 2.432 179.918 177.584 -0.164 0.000 1.186 136 A CA 2.279 54.220 52.037 -0.160 0.000 0.620 136 A CB -0.969 17.889 19.000 -0.237 0.000 0.822 136 A HN 0.586 nan 8.150 nan 0.000 0.443 137 A N -1.128 121.613 122.820 -0.131 0.000 1.883 137 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 137 A C 2.446 180.051 177.584 0.036 0.000 1.186 137 A CA 1.859 53.852 52.037 -0.074 0.000 0.624 137 A CB -1.453 17.524 19.000 -0.038 0.000 0.822 137 A HN 0.799 nan 8.150 nan 0.000 0.444 138 C N -0.845 118.474 119.300 0.032 0.000 2.446 138 C HA 0.131 4.591 4.460 -0.001 0.000 0.277 138 C C 3.194 178.197 174.990 0.021 0.000 1.275 138 C CA 1.065 60.117 59.018 0.056 0.000 1.727 138 C CB -1.393 26.348 27.740 0.002 0.000 2.010 138 C HN 0.687 nan 8.230 nan 0.000 0.486 139 A N 0.432 123.234 122.820 -0.030 0.000 1.917 139 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 139 A C 2.455 179.990 177.584 -0.081 0.000 1.182 139 A CA 2.443 54.444 52.037 -0.060 0.000 0.633 139 A CB -1.133 17.817 19.000 -0.085 0.000 0.819 139 A HN 0.846 nan 8.150 nan 0.000 0.448 140 A N -1.506 121.237 122.820 -0.127 0.000 1.930 140 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 140 A C 2.037 179.525 177.584 -0.160 0.000 1.175 140 A CA 1.429 53.360 52.037 -0.176 0.000 0.627 140 A CB -0.877 17.966 19.000 -0.261 0.000 0.815 140 A HN 0.669 nan 8.150 nan 0.000 0.443 141 H N -0.149 118.879 119.070 -0.070 0.000 2.353 141 H HA -0.051 4.504 4.556 -0.001 0.000 0.300 141 H C 2.059 177.357 175.328 -0.050 0.000 1.090 141 H CA 1.710 57.724 56.048 -0.056 0.000 1.327 141 H CB -0.234 29.490 29.762 -0.063 0.000 1.383 141 H HN 0.412 nan 8.280 nan 0.000 0.508 142 L N 0.057 121.310 121.223 0.050 0.000 2.056 142 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 142 L C 2.943 179.811 176.870 -0.003 0.000 1.078 142 L CA 0.822 55.654 54.840 -0.013 0.000 0.749 142 L CB -0.494 41.522 42.059 -0.071 0.000 0.901 142 L HN 0.191 nan 8.230 nan 0.000 0.433 143 A N 0.233 123.053 122.820 0.001 0.000 1.940 143 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 143 A C 2.441 180.064 177.584 0.065 0.000 1.176 143 A CA 1.825 53.894 52.037 0.054 0.000 0.631 143 A CB -0.659 18.348 19.000 0.013 0.000 0.814 143 A HN 0.412 nan 8.150 nan 0.000 0.446 144 A N -2.210 120.624 122.820 0.025 0.000 2.168 144 A HA 0.371 4.691 4.320 -0.001 0.000 0.215 144 A C 1.797 179.410 177.584 0.048 0.000 1.152 144 A CA 1.523 53.576 52.037 0.026 0.000 0.716 144 A CB -0.698 18.299 19.000 -0.005 0.000 0.794 144 A HN 1.910 nan 8.150 nan 0.000 0.465 145 G N -2.263 106.573 108.800 0.061 0.000 2.159 145 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.170 145 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.170 145 G C 0.246 175.170 174.900 0.039 0.000 1.007 145 G CA 0.049 45.187 45.100 0.062 0.000 0.672 145 G HN 0.484 nan 8.290 nan 0.000 0.507 146 T N 1.693 116.268 114.554 0.035 0.000 2.928 146 T HA 0.333 4.682 4.350 -0.001 0.000 0.305 146 T C 0.351 175.036 174.700 -0.025 0.000 1.035 146 T CA 0.544 62.649 62.100 0.009 0.000 1.145 146 T CB 1.128 70.006 68.868 0.017 0.000 0.963 146 T HN 0.322 nan 8.240 nan 0.000 0.545 147 D N 1.763 122.138 120.400 -0.042 0.000 2.493 147 D HA -0.041 4.599 4.640 -0.001 0.000 0.240 147 D C 1.057 177.281 176.300 -0.126 0.000 1.142 147 D CA -0.483 53.476 54.000 -0.067 0.000 0.872 147 D CB 0.593 41.355 40.800 -0.064 0.000 1.173 147 D HN 0.338 nan 8.370 nan 0.000 0.467 148 L N 5.158 126.290 121.223 -0.152 0.000 2.081 148 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 148 L C 2.065 178.629 176.870 -0.511 0.000 1.080 148 L CA 2.420 57.108 54.840 -0.253 0.000 0.754 148 L CB -0.775 41.169 42.059 -0.191 0.000 0.893 148 L HN 0.561 nan 8.230 nan 0.000 0.433 149 A N -0.798 121.740 122.820 -0.471 0.000 2.070 149 A HA -0.021 4.299 4.320 -0.001 0.000 0.220 149 A C 2.334 179.754 177.584 -0.272 0.000 1.159 149 A CA 1.370 53.107 52.037 -0.501 0.000 0.656 149 A CB -0.944 17.961 19.000 -0.160 0.000 0.800 149 A HN 0.562 nan 8.150 nan 0.000 0.453 150 A N -0.122 122.576 122.820 -0.202 0.000 2.167 150 A HA 0.169 4.489 4.320 -0.001 0.000 0.214 150 A C 2.058 179.560 177.584 -0.136 0.000 1.151 150 A CA 1.288 53.244 52.037 -0.135 0.000 0.735 150 A CB -0.809 18.124 19.000 -0.112 0.000 0.802 150 A HN 1.119 nan 8.150 nan 0.000 0.467 151 V N -3.732 116.083 119.914 -0.164 0.000 2.871 151 V HA 0.496 4.616 4.120 -0.001 0.000 0.256 151 V C 0.992 177.040 176.094 -0.075 0.000 1.082 151 V CA 0.985 63.212 62.300 -0.121 0.000 1.105 151 V CB -0.901 30.859 31.823 -0.105 0.000 0.713 151 V HN 1.214 nan 8.190 nan 0.000 0.473 152 G N -0.038 108.739 108.800 -0.038 0.000 2.356 152 G HA2 0.262 4.221 3.960 -0.001 0.000 0.288 152 G HA3 0.262 4.221 3.960 -0.001 0.000 0.288 152 G C -3.448 171.537 174.900 0.140 0.000 1.302 152 G CA -0.307 44.800 45.100 0.011 0.000 0.887 152 G HN 0.259 nan 8.290 nan 0.000 0.521 153 P HA 0.349 nan 4.420 nan 0.000 0.275 153 P C -0.218 177.068 177.300 -0.023 0.000 1.228 153 P CA -0.296 62.840 63.100 0.061 0.000 0.786 153 P CB 1.038 32.732 31.700 -0.011 0.000 0.927 154 R N 2.713 123.084 120.500 -0.216 0.000 2.590 154 R HA 0.320 4.659 4.340 -0.001 0.000 0.274 154 R C 0.304 176.448 176.300 -0.261 0.000 1.061 154 R CA -0.099 55.651 56.100 -0.583 0.000 1.081 154 R CB -0.214 29.794 30.300 -0.487 0.000 0.984 154 R HN 0.546 nan 8.270 nan 0.000 0.448 155 I N -0.916 119.514 120.570 -0.234 0.000 2.892 155 I HA 0.418 4.588 4.170 -0.001 0.000 0.306 155 I C -0.537 175.523 176.117 -0.094 0.000 1.078 155 I CA -1.148 60.085 61.300 -0.111 0.000 1.032 155 I CB 1.889 39.856 38.000 -0.055 0.000 1.229 155 I HN 0.491 nan 8.210 nan 0.000 0.435 156 D N 3.816 124.184 120.400 -0.054 0.000 2.382 156 D HA 0.190 4.829 4.640 -0.001 0.000 0.245 156 D C -1.795 174.490 176.300 -0.026 0.000 1.120 156 D CA -1.404 52.574 54.000 -0.038 0.000 0.890 156 D CB 2.001 42.787 40.800 -0.023 0.000 1.201 156 D HN 0.343 nan 8.370 nan 0.000 0.433 157 P HA -0.196 nan 4.420 nan 0.000 0.217 157 P C 1.111 178.408 177.300 -0.004 0.000 1.148 157 P CA 1.804 64.899 63.100 -0.009 0.000 0.834 157 P CB 0.012 31.710 31.700 -0.003 0.000 0.783 158 K N -0.022 120.376 120.400 -0.003 0.000 2.362 158 K HA -0.136 4.184 4.320 -0.001 0.000 0.200 158 K C 1.651 178.252 176.600 0.002 0.000 1.046 158 K CA 1.188 57.476 56.287 0.002 0.000 0.952 158 K CB -0.544 31.958 32.500 0.003 0.000 0.753 158 K HN 0.190 nan 8.250 nan 0.000 0.466 159 Q N 0.691 120.491 119.800 -0.001 0.000 2.451 159 Q HA 0.161 4.500 4.340 -0.001 0.000 0.206 159 Q C -0.027 175.976 176.000 0.005 0.000 0.947 159 Q CA 0.101 55.907 55.803 0.004 0.000 0.937 159 Q CB 0.090 28.831 28.738 0.005 0.000 1.025 159 Q HN 0.386 nan 8.270 nan 0.000 0.511 160 I N 1.653 122.222 120.570 -0.001 0.000 2.436 160 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 160 I C -0.008 176.101 176.117 -0.012 0.000 1.083 160 I CA -0.479 60.818 61.300 -0.006 0.000 1.372 160 I CB 0.792 38.786 38.000 -0.010 0.000 1.408 160 I HN -0.172 nan 8.210 nan 0.000 0.516 161 V N 7.970 127.874 119.914 -0.018 0.000 2.617 161 V HA 0.039 4.158 4.120 -0.001 0.000 0.304 161 V C 0.535 176.603 176.094 -0.042 0.000 1.040 161 V CA 0.083 62.368 62.300 -0.024 0.000 1.149 161 V CB -0.111 31.696 31.823 -0.028 0.000 0.914 161 V HN 0.606 nan 8.190 nan 0.000 0.487 162 R N 4.778 125.261 120.500 -0.029 0.000 2.599 162 R HA 0.577 4.916 4.340 -0.001 0.000 0.295 162 R C -0.914 175.373 176.300 -0.022 0.000 0.963 162 R CA -0.854 55.223 56.100 -0.038 0.000 0.883 162 R CB 1.686 31.990 30.300 0.006 0.000 1.171 162 R HN 0.569 nan 8.270 nan 0.000 0.450 163 L N 3.953 125.136 121.223 -0.067 0.000 2.305 163 L HA 0.358 4.698 4.340 -0.001 0.000 0.281 163 L C -1.776 175.216 176.870 0.203 0.000 1.085 163 L CA -1.919 52.933 54.840 0.020 0.000 0.813 163 L CB 0.555 42.567 42.059 -0.078 0.000 1.157 163 L HN 0.188 nan 8.230 nan 0.000 0.436 164 P HA 0.049 nan 4.420 nan 0.000 0.268 164 P C -1.456 176.036 177.300 0.320 0.000 1.205 164 P CA 0.114 63.341 63.100 0.212 0.000 0.771 164 P CB 0.282 32.053 31.700 0.119 0.000 0.858 165 Y N 1.837 122.223 120.300 0.143 0.000 2.329 165 Y HA 0.564 5.113 4.550 -0.001 0.000 0.328 165 Y C -0.397 175.508 175.900 0.010 0.000 0.992 165 Y CA -1.059 57.073 58.100 0.053 0.000 1.151 165 Y CB 1.193 39.621 38.460 -0.053 0.000 1.150 165 Y HN 0.522 nan 8.280 nan 0.000 0.450 166 A N 3.992 126.608 122.820 -0.340 0.000 2.440 166 A HA 0.526 4.846 4.320 -0.001 0.000 0.251 166 A C -0.226 177.230 177.584 -0.214 0.000 1.089 166 A CA -0.067 51.836 52.037 -0.224 0.000 0.779 166 A CB 0.094 18.963 19.000 -0.217 0.000 1.022 166 A HN 0.692 nan 8.150 nan 0.000 0.492 167 S N 0.577 116.245 115.700 -0.054 0.000 2.549 167 S HA 0.631 5.100 4.470 -0.001 0.000 0.297 167 S C 0.422 175.003 174.600 -0.032 0.000 1.115 167 S CA -0.095 58.105 58.200 0.000 0.000 1.059 167 S CB 1.565 64.796 63.200 0.051 0.000 1.046 167 S HN 1.218 nan 8.310 nan 0.000 0.506 168 A N 2.371 125.172 122.820 -0.031 0.000 2.407 168 A HA 0.645 4.965 4.320 -0.001 0.000 0.248 168 A C 0.511 178.074 177.584 -0.036 0.000 1.082 168 A CA -0.360 51.647 52.037 -0.050 0.000 0.785 168 A CB 0.057 19.014 19.000 -0.072 0.000 1.020 168 A HN 0.922 nan 8.150 nan 0.000 0.489 176 R N 3.148 123.617 120.500 -0.051 0.000 2.265 176 R HA 0.762 5.102 4.340 -0.001 0.000 0.328 176 R C -0.050 176.219 176.300 -0.053 0.000 0.969 176 R CA -0.230 55.842 56.100 -0.046 0.000 0.832 176 R CB 1.780 32.059 30.300 -0.035 0.000 1.139 176 R HN 0.927 nan 8.270 nan 0.000 0.457 177 G N 2.303 111.069 108.800 -0.056 0.000 3.243 177 G HA2 0.447 4.407 3.960 -0.001 0.000 0.248 177 G HA3 0.447 4.407 3.960 -0.001 0.000 0.248 177 G C -1.323 173.541 174.900 -0.060 0.000 1.267 177 G CA -0.555 44.506 45.100 -0.065 0.000 0.906 177 G HN 0.635 nan 8.290 nan 0.000 0.592 178 E N -1.822 118.337 120.200 -0.069 0.000 2.430 178 E HA 0.509 4.858 4.350 -0.001 0.000 0.279 178 E C -1.554 175.020 176.600 -0.043 0.000 1.003 178 E CA -0.892 55.475 56.400 -0.056 0.000 0.801 178 E CB 1.772 31.430 29.700 -0.070 0.000 1.313 178 E HN 0.291 nan 8.360 nan 0.000 0.459 179 V N 2.283 122.188 119.914 -0.015 0.000 2.479 179 V HA -0.002 4.118 4.120 -0.001 0.000 0.281 179 V C 0.896 176.995 176.094 0.008 0.000 1.031 179 V CA 0.003 62.312 62.300 0.015 0.000 1.038 179 V CB 0.962 32.807 31.823 0.037 0.000 0.981 179 V HN 0.683 nan 8.190 nan 0.000 0.478 180 V N 5.416 125.357 119.914 0.045 0.000 2.492 180 V HA 0.164 4.284 4.120 -0.001 0.000 0.241 180 V C 0.783 176.936 176.094 0.099 0.000 1.041 180 V CA 1.211 63.544 62.300 0.055 0.000 1.057 180 V CB -0.174 31.718 31.823 0.115 0.000 0.711 180 V HN 1.027 nan 8.190 nan 0.000 0.468 181 R N -0.671 119.905 120.500 0.127 0.000 2.716 181 R HA 0.531 4.871 4.340 -0.001 0.000 0.271 181 R C -1.987 174.294 176.300 -0.033 0.000 1.028 181 R CA -0.897 55.247 56.100 0.073 0.000 0.883 181 R CB 1.459 31.834 30.300 0.125 0.000 1.250 181 R HN -0.023 nan 8.270 nan 0.000 0.465 182 I N 1.381 121.904 120.570 -0.078 0.000 2.406 182 I HA 0.194 4.364 4.170 -0.001 0.000 0.290 182 I C -0.468 175.503 176.117 -0.243 0.000 0.999 182 I CA -0.671 60.546 61.300 -0.138 0.000 1.124 182 I CB 1.454 39.439 38.000 -0.025 0.000 1.289 182 I HN 0.698 nan 8.210 nan 0.000 0.441 183 D N 7.008 127.160 120.400 -0.413 0.000 2.416 183 D HA 0.002 4.641 4.640 -0.001 0.000 0.240 183 D C 1.570 177.772 176.300 -0.163 0.000 1.250 183 D CA -0.174 53.614 54.000 -0.354 0.000 0.967 183 D CB 0.729 41.314 40.800 -0.358 0.000 1.059 183 D HN 0.400 nan 8.370 nan 0.000 0.512 184 R N 3.949 124.358 120.500 -0.152 0.000 2.193 184 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 184 R C 1.259 177.444 176.300 -0.193 0.000 1.110 184 R CA 1.275 57.304 56.100 -0.119 0.000 0.988 184 R CB -0.998 29.252 30.300 -0.084 0.000 0.871 184 R HN 0.296 nan 8.270 nan 0.000 0.458 185 A N 0.242 122.857 122.820 -0.342 0.000 1.933 185 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 185 A C 1.358 178.516 177.584 -0.709 0.000 1.175 185 A CA 1.329 52.985 52.037 -0.635 0.000 0.628 185 A CB -0.333 18.067 19.000 -1.000 0.000 0.814 185 A HN 0.374 nan 8.150 nan 0.000 0.444 186 F N -2.574 117.340 119.950 -0.059 0.000 2.752 186 F HA 0.407 4.934 4.527 0.000 0.000 0.310 186 F C 1.774 177.571 175.800 -0.004 0.000 1.097 186 F CA 0.139 58.108 58.000 -0.052 0.000 1.238 186 F CB 0.056 39.007 39.000 -0.083 0.000 1.061 186 F HN 0.336 nan 8.300 nan 0.000 0.591 187 G N 0.837 109.718 108.800 0.136 0.000 2.143 187 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.249 187 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.249 187 G C -0.049 174.980 174.900 0.215 0.000 0.981 187 G CA -0.182 45.007 45.100 0.149 0.000 0.665 187 G HN 0.250 nan 8.290 nan 0.000 0.528 188 N N -0.079 118.740 118.700 0.198 0.000 2.492 188 N HA 0.378 5.117 4.740 -0.001 0.000 0.260 188 N C 0.220 175.755 175.510 0.042 0.000 1.215 188 N CA 0.133 53.313 53.050 0.217 0.000 0.923 188 N CB 1.688 40.411 38.487 0.393 0.000 1.092 188 N HN 0.134 nan 8.380 nan 0.000 0.448 189 V N 2.553 122.493 119.914 0.043 0.000 2.398 189 V HA 0.291 4.410 4.120 -0.001 0.000 0.286 189 V C -0.556 175.651 176.094 0.188 0.000 1.026 189 V CA -0.758 61.549 62.300 0.011 0.000 0.868 189 V CB 0.697 32.473 31.823 -0.078 0.000 0.982 189 V HN 0.518 nan 8.190 nan 0.000 0.443 190 W N 3.229 124.509 121.300 -0.034 0.000 2.478 190 W HA 0.657 5.317 4.660 -0.000 0.000 0.318 190 W C 0.603 177.087 176.519 -0.058 0.000 1.062 190 W CA -0.972 56.338 57.345 -0.059 0.000 1.210 190 W CB 1.555 31.017 29.460 0.004 0.000 1.325 190 W HN 0.681 nan 8.180 nan 0.000 0.496 191 T N -0.776 113.843 114.554 0.109 0.000 2.922 191 T HA 0.269 4.619 4.350 -0.001 0.000 0.281 191 T C 0.727 175.437 174.700 0.015 0.000 1.005 191 T CA -0.672 61.444 62.100 0.026 0.000 0.982 191 T CB 1.268 70.114 68.868 -0.037 0.000 1.158 191 T HN 0.344 nan 8.240 nan 0.000 0.566 192 N N -0.221 118.465 118.700 -0.023 0.000 2.270 192 N HA 0.107 4.846 4.740 -0.001 0.000 0.198 192 N C -0.082 175.411 175.510 -0.029 0.000 1.117 192 N CA -0.312 52.735 53.050 -0.006 0.000 0.845 192 N CB -0.605 37.821 38.487 -0.103 0.000 0.980 192 N HN 0.689 nan 8.380 nan 0.000 0.486 193 I N 1.932 122.462 120.570 -0.066 0.000 2.363 193 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 193 I C -2.116 173.925 176.117 -0.127 0.000 1.075 193 I CA -1.891 59.347 61.300 -0.104 0.000 1.333 193 I CB 0.676 38.609 38.000 -0.111 0.000 1.415 193 I HN -0.120 nan 8.210 nan 0.000 0.502 194 P HA 0.175 nan 4.420 nan 0.000 0.276 194 P C 0.718 177.891 177.300 -0.212 0.000 1.252 194 P CA -0.421 62.584 63.100 -0.158 0.000 0.802 194 P CB 0.574 32.195 31.700 -0.132 0.000 1.035 195 T N 0.158 114.651 114.554 -0.102 0.000 2.699 195 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 195 T C 1.495 176.134 174.700 -0.101 0.000 1.036 195 T CA 2.488 64.544 62.100 -0.072 0.000 1.147 195 T CB -1.249 67.618 68.868 -0.001 0.000 0.862 195 T HN 0.711 nan 8.240 nan 0.000 0.446 196 H N 0.481 119.512 119.070 -0.065 0.000 2.462 196 H HA 0.208 4.764 4.556 -0.001 0.000 0.292 196 H C 1.986 177.272 175.328 -0.070 0.000 1.049 196 H CA 0.718 56.728 56.048 -0.064 0.000 1.334 196 H CB -0.704 29.028 29.762 -0.049 0.000 1.404 196 H HN 0.265 nan 8.280 nan 0.000 0.544 197 L N 0.594 121.496 121.223 -0.534 0.000 2.291 197 L HA 0.001 4.340 4.340 -0.001 0.000 0.214 197 L C 1.844 178.599 176.870 -0.193 0.000 1.120 197 L CA 1.058 55.702 54.840 -0.327 0.000 0.799 197 L CB -0.148 41.688 42.059 -0.372 0.000 0.925 197 L HN 0.554 nan 8.230 nan 0.000 0.446 198 I N -4.452 115.994 120.570 -0.208 0.000 4.035 198 I HA 0.317 4.487 4.170 -0.001 0.000 0.321 198 I C 1.421 177.409 176.117 -0.216 0.000 1.289 198 I CA -0.203 60.973 61.300 -0.208 0.000 1.236 198 I CB -0.483 37.364 38.000 -0.254 0.000 1.076 198 I HN -0.070 nan 8.210 nan 0.000 0.418 208 L N 1.093 122.332 121.223 0.027 0.000 2.334 208 L HA 0.504 4.844 4.340 -0.001 0.000 0.272 208 L C 0.111 176.979 176.870 -0.004 0.000 1.020 208 L CA -0.705 54.136 54.840 0.002 0.000 0.812 208 L CB 1.725 43.780 42.059 -0.007 0.000 1.264 208 L HN 0.573 nan 8.230 nan 0.000 0.439 209 E N 1.331 121.520 120.200 -0.017 0.000 2.146 209 E HA 0.374 4.724 4.350 -0.001 0.000 0.282 209 E C -1.501 175.080 176.600 -0.032 0.000 0.989 209 E CA -0.467 55.920 56.400 -0.021 0.000 0.799 209 E CB 1.973 31.661 29.700 -0.019 0.000 1.088 209 E HN 0.334 nan 8.360 nan 0.000 0.397 210 V N 5.434 125.324 119.914 -0.041 0.000 2.409 210 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 210 V C -1.032 175.030 176.094 -0.053 0.000 1.020 210 V CA -0.628 61.641 62.300 -0.051 0.000 0.848 210 V CB 1.497 33.283 31.823 -0.061 0.000 0.990 210 V HN 0.676 nan 8.190 nan 0.000 0.430 211 K N 6.471 126.847 120.400 -0.039 0.000 2.235 211 K HA 0.686 5.005 4.320 -0.001 0.000 0.266 211 K C -0.944 175.644 176.600 -0.019 0.000 0.980 211 K CA -0.587 55.683 56.287 -0.028 0.000 0.849 211 K CB 1.452 33.941 32.500 -0.018 0.000 1.098 211 K HN 0.746 nan 8.250 nan 0.000 0.445 216 S N 0.766 116.499 115.700 0.054 0.000 3.559 216 S HA -0.187 4.282 4.470 -0.001 0.000 0.369 216 S C 0.373 174.998 174.600 0.042 0.000 0.987 216 S CA 1.239 59.465 58.200 0.043 0.000 1.187 216 S CB -0.946 62.280 63.200 0.043 0.000 0.914 216 S HN 0.813 nan 8.310 nan 0.000 0.480 217 D N -0.638 119.784 120.400 0.037 0.000 2.705 217 D HA -0.128 4.512 4.640 -0.001 0.000 0.240 217 D C 0.091 176.410 176.300 0.032 0.000 1.137 217 D CA 1.476 55.493 54.000 0.028 0.000 0.677 217 D CB -1.794 39.018 40.800 0.021 0.000 1.049 217 D HN 0.604 nan 8.370 nan 0.000 0.427 218 T N 0.365 114.945 114.554 0.044 0.000 2.817 218 T HA 0.277 4.627 4.350 -0.001 0.000 0.295 218 T C 0.686 175.384 174.700 -0.004 0.000 0.958 218 T CA -0.180 61.947 62.100 0.044 0.000 1.157 218 T CB 1.267 70.181 68.868 0.077 0.000 0.898 218 T HN -0.045 nan 8.240 nan 0.000 0.536 219 V N 6.438 126.351 119.914 -0.002 0.000 2.384 219 V HA 0.464 4.584 4.120 -0.001 0.000 0.287 219 V C -0.069 176.000 176.094 -0.042 0.000 1.020 219 V CA -0.724 61.562 62.300 -0.023 0.000 0.850 219 V CB 1.229 33.049 31.823 -0.004 0.000 0.987 219 V HN 0.695 nan 8.190 nan 0.000 0.436 220 L N 3.953 125.125 121.223 -0.086 0.000 2.346 220 L HA 0.604 4.943 4.340 -0.001 0.000 0.276 220 L C 0.000 176.838 176.870 -0.054 0.000 1.006 220 L CA -0.492 54.285 54.840 -0.105 0.000 0.817 220 L CB 2.370 44.275 42.059 -0.256 0.000 1.272 220 L HN 0.602 nan 8.230 nan 0.000 0.421 221 E N 4.097 124.285 120.200 -0.021 0.000 2.055 221 E HA 0.473 4.823 4.350 -0.001 0.000 0.274 221 E C -1.453 175.155 176.600 0.013 0.000 0.949 221 E CA -0.403 55.998 56.400 0.000 0.000 0.775 221 E CB 0.821 30.529 29.700 0.014 0.000 1.097 221 E HN 0.446 nan 8.360 nan 0.000 0.404 222 L N 6.336 127.570 121.223 0.017 0.000 2.346 222 L HA 0.542 4.882 4.340 -0.001 0.000 0.276 222 L C -2.214 174.695 176.870 0.066 0.000 1.006 222 L CA -2.430 52.434 54.840 0.041 0.000 0.817 222 L CB 1.956 44.036 42.059 0.034 0.000 1.272 222 L HN 0.449 nan 8.230 nan 0.000 0.421 223 P HA 0.074 nan 4.420 nan 0.000 0.275 223 P C -0.948 176.424 177.300 0.120 0.000 1.227 223 P CA -0.212 62.940 63.100 0.087 0.000 0.781 223 P CB 0.705 32.440 31.700 0.058 0.000 0.906 224 F N 4.213 124.164 119.950 0.002 0.000 2.424 224 F HA 0.332 4.858 4.527 -0.001 0.000 0.356 224 F C -0.442 175.359 175.800 0.000 0.000 1.110 224 F CA 0.103 58.102 58.000 -0.002 0.000 1.161 224 F CB 0.196 39.185 39.000 -0.019 0.000 1.115 224 F HN 0.317 nan 8.300 nan 0.000 0.507 225 C N 5.894 124.828 119.300 -0.610 0.000 2.719 225 C HA 0.371 4.830 4.460 -0.001 0.000 0.327 225 C C 1.384 175.991 174.990 -0.638 0.000 1.238 225 C CA -0.911 57.834 59.018 -0.456 0.000 1.727 225 C CB 2.273 29.859 27.740 -0.256 0.000 2.256 225 C HN 0.902 nan 8.230 nan 0.000 0.489 226 K N -0.222 119.945 120.400 -0.388 0.000 2.186 226 K HA 0.080 4.400 4.320 -0.001 0.000 0.202 226 K C 0.750 177.128 176.600 -0.371 0.000 1.052 226 K CA 1.046 57.140 56.287 -0.323 0.000 0.965 226 K CB 0.192 32.582 32.500 -0.183 0.000 0.746 226 K HN 0.755 nan 8.250 nan 0.000 0.457 227 T N -2.000 112.308 114.554 -0.410 0.000 2.792 227 T HA 0.259 4.609 4.350 -0.001 0.000 0.303 227 T C -0.065 174.326 174.700 -0.515 0.000 1.310 227 T CA -0.762 60.985 62.100 -0.589 0.000 1.007 227 T CB 0.507 69.156 68.868 -0.364 0.000 1.335 227 T HN -0.089 nan 8.240 nan 0.000 0.504 228 F N 1.172 120.936 119.950 -0.311 0.000 2.126 228 F HA 0.121 4.648 4.527 0.000 0.000 0.299 228 F C 2.584 178.301 175.800 -0.138 0.000 1.096 228 F CA 1.455 59.307 58.000 -0.246 0.000 1.255 228 F CB -0.692 38.159 39.000 -0.248 0.000 0.997 228 F HN 0.665 nan 8.300 nan 0.000 0.479 229 G N -0.651 108.182 108.800 0.054 0.000 2.848 229 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.208 229 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.208 229 G C 1.274 176.172 174.900 -0.004 0.000 1.152 229 G CA 0.108 45.224 45.100 0.026 0.000 0.789 229 G HN 0.372 nan 8.290 nan 0.000 0.531 230 E N -0.503 119.677 120.200 -0.033 0.000 2.481 230 E HA 0.121 4.471 4.350 -0.001 0.000 0.195 230 E C 0.856 177.450 176.600 -0.009 0.000 1.047 230 E CA -0.096 56.283 56.400 -0.035 0.000 0.867 230 E CB 0.422 30.079 29.700 -0.072 0.000 0.858 230 E HN 0.432 nan 8.360 nan 0.000 0.513 231 V N -2.178 117.742 119.914 0.011 0.000 3.113 231 V HA 0.371 4.490 4.120 -0.001 0.000 0.316 231 V C -0.185 175.933 176.094 0.040 0.000 1.125 231 V CA -1.314 61.006 62.300 0.033 0.000 1.026 231 V CB 1.889 33.746 31.823 0.056 0.000 1.080 231 V HN -0.234 nan 8.190 nan 0.000 0.444 232 D N 1.051 121.476 120.400 0.043 0.000 2.368 232 D HA 0.164 4.803 4.640 -0.001 0.000 0.240 232 D C 0.128 176.457 176.300 0.048 0.000 1.169 232 D CA 0.149 54.173 54.000 0.039 0.000 0.906 232 D CB 0.707 41.529 40.800 0.036 0.000 1.187 232 D HN 0.886 nan 8.370 nan 0.000 0.435 233 E N -0.369 119.853 120.200 0.037 0.000 2.480 233 E HA 0.195 4.545 4.350 -0.001 0.000 0.258 233 E C 0.911 177.538 176.600 0.045 0.000 0.984 233 E CA 0.547 56.968 56.400 0.035 0.000 0.930 233 E CB 0.052 29.764 29.700 0.020 0.000 0.936 233 E HN 0.626 nan 8.360 nan 0.000 0.466 234 G N 3.478 112.314 108.800 0.059 0.000 2.217 234 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.246 234 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.246 234 G C 0.078 175.045 174.900 0.113 0.000 0.990 234 G CA -0.043 45.099 45.100 0.070 0.000 0.627 234 G HN 0.525 nan 8.290 nan 0.000 0.522 235 Q N 1.369 121.242 119.800 0.122 0.000 2.299 235 Q HA 0.433 4.772 4.340 -0.001 0.000 0.246 235 Q C -2.222 173.909 176.000 0.219 0.000 0.935 235 Q CA -1.533 54.364 55.803 0.156 0.000 0.887 235 Q CB 1.598 30.405 28.738 0.116 0.000 1.223 235 Q HN 0.373 nan 8.270 nan 0.000 0.439 236 P HA 0.328 nan 4.420 nan 0.000 0.277 236 P C -0.813 176.622 177.300 0.226 0.000 1.240 236 P CA -0.377 62.928 63.100 0.342 0.000 0.798 236 P CB 0.765 32.688 31.700 0.372 0.000 0.979 237 L N -0.452 120.908 121.223 0.229 0.000 2.469 237 L HA 0.645 4.985 4.340 -0.001 0.000 0.256 237 L C -1.307 175.652 176.870 0.149 0.000 1.006 237 L CA -1.241 53.689 54.840 0.149 0.000 0.832 237 L CB 1.542 43.663 42.059 0.103 0.000 1.421 237 L HN 0.097 nan 8.230 nan 0.000 0.410 238 L N 2.304 123.586 121.223 0.097 0.000 2.322 238 L HA 0.699 5.039 4.340 -0.001 0.000 0.279 238 L C -0.874 175.999 176.870 0.005 0.000 1.036 238 L CA -0.622 54.264 54.840 0.076 0.000 0.807 238 L CB 1.560 43.713 42.059 0.157 0.000 1.226 238 L HN 0.818 nan 8.230 nan 0.000 0.433 239 Y N 0.484 120.661 120.300 -0.206 0.000 2.656 239 Y HA 0.621 5.171 4.550 -0.001 0.000 0.334 239 Y C -1.590 174.209 175.900 -0.168 0.000 1.179 239 Y CA -1.471 56.381 58.100 -0.414 0.000 1.050 239 Y CB 1.061 39.243 38.460 -0.463 0.000 1.308 239 Y HN 0.219 nan 8.280 nan 0.000 0.456 240 L N 3.997 125.165 121.223 -0.092 0.000 2.265 240 L HA 0.344 4.684 4.340 -0.001 0.000 0.288 240 L C -0.146 176.657 176.870 -0.112 0.000 1.058 240 L CA -0.689 54.094 54.840 -0.094 0.000 0.809 240 L CB 0.713 42.797 42.059 0.041 0.000 1.179 240 L HN 0.812 nan 8.230 nan 0.000 0.429 241 N N 0.869 119.385 118.700 -0.305 0.000 2.322 241 N HA 0.004 4.743 4.740 -0.001 0.000 0.270 241 N C 0.943 176.311 175.510 -0.237 0.000 1.286 241 N CA -0.165 52.711 53.050 -0.290 0.000 0.948 241 N CB 0.171 38.167 38.487 -0.819 0.000 1.164 241 N HN 0.512 nan 8.380 nan 0.000 0.551 242 S N -2.350 113.213 115.700 -0.227 0.000 2.512 242 S HA -0.165 4.304 4.470 -0.001 0.000 0.253 242 S C 0.517 175.032 174.600 -0.142 0.000 0.984 242 S CA 0.925 59.050 58.200 -0.125 0.000 0.962 242 S CB -0.468 62.712 63.200 -0.033 0.000 0.747 242 S HN 0.661 nan 8.310 nan 0.000 0.525 243 R N -0.320 120.044 120.500 -0.226 0.000 3.101 243 R HA 0.433 4.773 4.340 -0.001 0.000 0.242 243 R C 0.481 176.676 176.300 -0.174 0.000 1.831 243 R CA 0.215 56.216 56.100 -0.166 0.000 1.321 243 R CB 0.187 30.406 30.300 -0.135 0.000 1.512 243 R HN 0.320 nan 8.270 nan 0.000 0.568 244 G N 1.827 110.541 108.800 -0.144 0.000 2.155 244 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 244 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 244 G C -0.160 174.667 174.900 -0.120 0.000 0.983 244 G CA 0.199 45.237 45.100 -0.103 0.000 0.676 244 G HN 0.329 nan 8.290 nan 0.000 0.528 245 R N -0.773 119.612 120.500 -0.192 0.000 2.637 245 R HA 0.581 4.921 4.340 -0.001 0.000 0.291 245 R C -0.103 176.056 176.300 -0.235 0.000 0.963 245 R CA -1.242 54.743 56.100 -0.191 0.000 0.901 245 R CB 1.583 31.767 30.300 -0.194 0.000 1.160 245 R HN 0.236 nan 8.270 nan 0.000 0.457 246 L N 1.851 122.970 121.223 -0.173 0.000 2.455 246 L HA 0.338 4.677 4.340 -0.001 0.000 0.272 246 L C -0.371 176.338 176.870 -0.268 0.000 1.174 246 L CA 0.548 55.279 54.840 -0.181 0.000 0.869 246 L CB 0.622 42.615 42.059 -0.109 0.000 1.130 246 L HN 0.813 nan 8.230 nan 0.000 0.474 247 A N 5.184 127.725 122.820 -0.466 0.000 2.469 247 A HA 0.863 5.183 4.320 -0.001 0.000 0.299 247 A C -1.668 175.606 177.584 -0.516 0.000 1.098 247 A CA -0.653 51.060 52.037 -0.540 0.000 0.737 247 A CB 1.318 19.772 19.000 -0.909 0.000 1.312 247 A HN 0.546 nan 8.150 nan 0.000 0.414 248 L N 0.516 121.545 121.223 -0.322 0.000 2.365 248 L HA 0.837 5.177 4.340 -0.001 0.000 0.273 248 L C 0.535 177.280 176.870 -0.208 0.000 1.000 248 L CA 0.165 54.770 54.840 -0.391 0.000 0.819 248 L CB 2.104 43.630 42.059 -0.888 0.000 1.284 248 L HN 1.064 nan 8.230 nan 0.000 0.418 249 G N 1.869 110.742 108.800 0.122 0.000 2.649 249 G HA2 0.726 4.685 3.960 -0.001 0.000 0.290 249 G HA3 0.726 4.685 3.960 -0.001 0.000 0.290 249 G C -1.881 173.331 174.900 0.520 0.000 1.426 249 G CA -0.720 44.623 45.100 0.404 0.000 0.794 249 G HN 0.377 nan 8.290 nan 0.000 0.483 250 L N 0.829 122.337 121.223 0.475 0.000 2.329 250 L HA 0.395 4.735 4.340 -0.001 0.000 0.279 250 L C -0.099 176.889 176.870 0.197 0.000 1.014 250 L CA -1.190 53.861 54.840 0.350 0.000 0.814 250 L CB 1.907 44.149 42.059 0.304 0.000 1.257 250 L HN 0.480 nan 8.230 nan 0.000 0.424 251 N N 3.254 122.054 118.700 0.166 0.000 2.423 251 N HA -0.028 4.711 4.740 -0.001 0.000 0.275 251 N C 0.016 175.536 175.510 0.016 0.000 1.283 251 N CA 0.686 53.789 53.050 0.089 0.000 0.932 251 N CB 0.131 38.676 38.487 0.096 0.000 1.185 251 N HN 0.589 nan 8.380 nan 0.000 0.483 252 Q N 0.012 119.765 119.800 -0.079 0.000 2.475 252 Q HA -0.234 4.106 4.340 -0.001 0.000 0.280 252 Q C -0.903 175.092 176.000 -0.008 0.000 1.234 252 Q CA 0.868 56.630 55.803 -0.069 0.000 0.873 252 Q CB -1.722 26.989 28.738 -0.044 0.000 1.256 252 Q HN 0.608 nan 8.270 nan 0.000 0.475 253 S N -0.795 114.918 115.700 0.021 0.000 2.752 253 S HA 0.523 4.993 4.470 -0.001 0.000 0.284 253 S C -1.669 172.992 174.600 0.102 0.000 1.189 253 S CA -0.802 57.431 58.200 0.055 0.000 0.835 253 S CB 1.755 64.988 63.200 0.055 0.000 1.192 253 S HN 0.322 nan 8.310 nan 0.000 0.506 254 N N 1.556 120.316 118.700 0.100 0.000 2.469 254 N HA 0.273 5.012 4.740 -0.001 0.000 0.253 254 N C 0.297 175.916 175.510 0.182 0.000 0.970 254 N CA -0.359 52.774 53.050 0.139 0.000 0.940 254 N CB 0.671 39.204 38.487 0.078 0.000 1.128 254 N HN 0.626 nan 8.380 nan 0.000 0.503 255 F N 4.472 124.514 119.950 0.153 0.000 2.134 255 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 255 F C 1.885 177.817 175.800 0.219 0.000 1.097 255 F CA 1.435 59.578 58.000 0.239 0.000 1.264 255 F CB 0.164 39.329 39.000 0.276 0.000 1.001 255 F HN 0.634 nan 8.300 nan 0.000 0.479 256 I N -1.609 119.164 120.570 0.339 0.000 3.176 256 I HA -0.037 4.133 4.170 -0.001 0.000 0.275 256 I C 1.525 177.673 176.117 0.051 0.000 1.298 256 I CA 1.161 62.589 61.300 0.213 0.000 1.445 256 I CB -0.955 37.167 38.000 0.203 0.000 1.075 256 I HN 0.134 nan 8.210 nan 0.000 0.482 257 E N 0.843 121.042 120.200 -0.002 0.000 2.371 257 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 257 E C 1.534 178.019 176.600 -0.193 0.000 1.012 257 E CA 0.393 56.749 56.400 -0.073 0.000 0.860 257 E CB 0.175 29.844 29.700 -0.052 0.000 0.811 257 E HN 0.395 nan 8.360 nan 0.000 0.502 258 K N -0.680 119.530 120.400 -0.316 0.000 2.190 258 K HA 0.072 4.392 4.320 -0.001 0.000 0.202 258 K C 0.000 176.090 176.600 -0.850 0.000 1.045 258 K CA 0.572 56.445 56.287 -0.690 0.000 0.976 258 K CB 0.549 32.456 32.500 -0.988 0.000 0.849 258 K HN 0.020 nan 8.250 nan 0.000 0.468 259 W N 2.471 123.556 121.300 -0.359 0.000 2.443 259 W HA 0.308 4.968 4.660 -0.000 0.000 0.303 259 W C -2.513 173.974 176.519 -0.054 0.000 0.991 259 W CA -2.384 54.820 57.345 -0.235 0.000 1.522 259 W CB 0.946 30.197 29.460 -0.348 0.000 1.315 259 W HN -0.127 nan 8.180 nan 0.000 0.419 260 P HA -0.003 nan 4.420 nan 0.000 0.252 260 P C 0.215 177.597 177.300 0.137 0.000 1.694 260 P CA 0.425 63.587 63.100 0.104 0.000 1.163 260 P CB 0.030 31.754 31.700 0.040 0.000 1.934 261 V N 3.347 123.377 119.914 0.193 0.000 2.644 261 V HA 0.374 4.493 4.120 -0.001 0.000 0.295 261 V C 0.854 177.018 176.094 0.116 0.000 1.053 261 V CA -0.645 61.753 62.300 0.163 0.000 0.987 261 V CB 1.803 33.751 31.823 0.208 0.000 1.006 261 V HN 0.237 nan 8.190 nan 0.000 0.472 262 V N 1.734 121.697 119.914 0.082 0.000 2.919 262 V HA 0.701 4.821 4.120 -0.001 0.000 0.316 262 V C -2.796 173.326 176.094 0.047 0.000 1.077 262 V CA -3.095 59.240 62.300 0.058 0.000 0.977 262 V CB 1.522 33.371 31.823 0.044 0.000 1.039 262 V HN 0.685 nan 8.190 nan 0.000 0.441 263 P HA 0.344 nan 4.420 nan 0.000 0.262 263 P C 0.934 178.243 177.300 0.015 0.000 1.182 263 P CA 1.874 64.990 63.100 0.027 0.000 0.761 263 P CB 0.690 32.407 31.700 0.028 0.000 0.795 264 G N 2.201 111.000 108.800 -0.000 0.000 2.259 264 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 264 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 264 G C -0.116 174.781 174.900 -0.006 0.000 1.001 264 G CA -0.426 44.667 45.100 -0.011 0.000 0.627 264 G HN 0.498 nan 8.290 nan 0.000 0.501 265 D N 1.835 122.241 120.400 0.011 0.000 2.424 265 D HA 0.480 5.120 4.640 -0.001 0.000 0.244 265 D C 0.674 176.977 176.300 0.006 0.000 1.134 265 D CA 0.501 54.511 54.000 0.017 0.000 0.881 265 D CB 1.231 42.055 40.800 0.041 0.000 1.191 265 D HN 0.205 nan 8.370 nan 0.000 0.445 266 S N 1.628 117.330 115.700 0.002 0.000 2.549 266 S HA 0.276 4.745 4.470 -0.001 0.000 0.279 266 S C 0.261 174.857 174.600 -0.007 0.000 1.321 266 S CA -0.465 57.729 58.200 -0.009 0.000 1.054 266 S CB 0.573 63.767 63.200 -0.010 0.000 0.899 266 S HN 0.234 nan 8.310 nan 0.000 0.497 267 I N 3.314 123.872 120.570 -0.021 0.000 2.439 267 I HA 0.277 4.446 4.170 -0.001 0.000 0.285 267 I C -0.152 175.942 176.117 -0.037 0.000 1.021 267 I CA -0.310 60.974 61.300 -0.026 0.000 1.091 267 I CB 1.319 39.299 38.000 -0.034 0.000 1.242 267 I HN 0.456 nan 8.210 nan 0.000 0.439 268 T N 5.630 120.164 114.554 -0.034 0.000 2.779 268 T HA 0.616 4.966 4.350 -0.001 0.000 0.280 268 T C -0.042 174.632 174.700 -0.044 0.000 0.987 268 T CA -0.500 61.577 62.100 -0.038 0.000 0.966 268 T CB 2.244 71.094 68.868 -0.030 0.000 0.933 268 T HN 0.224 nan 8.240 nan 0.000 0.442 269 V N 3.675 123.558 119.914 -0.052 0.000 2.448 269 V HA 0.776 4.895 4.120 -0.001 0.000 0.295 269 V C -0.143 175.917 176.094 -0.056 0.000 1.025 269 V CA -0.727 61.539 62.300 -0.056 0.000 0.859 269 V CB 1.558 33.340 31.823 -0.068 0.000 0.988 269 V HN 1.102 nan 8.190 nan 0.000 0.431 270 S N 4.587 120.259 115.700 -0.048 0.000 2.579 270 S HA 0.815 5.284 4.470 -0.001 0.000 0.272 270 S C -3.116 171.460 174.600 -0.040 0.000 1.141 270 S CA -1.539 56.634 58.200 -0.045 0.000 0.843 270 S CB 2.266 65.445 63.200 -0.035 0.000 1.122 270 S HN 0.433 nan 8.310 nan 0.000 0.468 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 271 P CB 0.000 31.679 31.700 -0.035 0.000 0.726