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 2vak_1_J DATA FIRST_RESID 10 DATA SEQUENCE TMARAIYDFF STPFGNRGLA TNRTQLSSLL SSSNSPWQXX XXXXXXXXXX DATA SEQUENCE XIVSTPEAPY PGSLMYQESM LHSATVPGVL GSRDAWRTFN VFGLSWTDEG DATA SEQUENCE LSGLVAAQDP PPAAPYQPAS AQWSDLLNYP RWANRRRELQ SKYPLLLRST DATA SEQUENCE LLSAMRAGPV LYVETWPNMI SGRLADWFMS QYGNNFVDMC ARLTQSCSNM DATA SEQUENCE PVEPDGNYDQ QMRALISLWL LSYIGVVNQT NTISGFYFSS KTRGQALDSW DATA SEQUENCE TLFYTTNTNR VQITQRHFAY VCARSPDWNV DKSWIAAANL TAIVMACRQP DATA SEQUENCE PVFANQGVIN QAQNRPGFSM NGGTPVHELN LLTTAQECIR QWVMAGLVSA DATA SEQUENCE AKGQALTQEA NDFSNLIQAD LGQIKAQDDA LYNQQPGYAR RIKPFVNGDW DATA SEQUENCE TPGMTAQALA VLATFTA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.648 174.700 -0.087 0.000 1.109 10 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 10 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 11 M N 2.671 122.216 119.600 -0.091 0.000 1.987 11 M HA 0.782 5.264 4.480 0.003 0.000 0.298 11 M C 0.187 176.437 176.300 -0.082 0.000 0.892 11 M CA -0.325 54.926 55.300 -0.081 0.000 0.885 11 M CB 0.779 33.329 32.600 -0.082 0.000 1.469 11 M HN 0.441 nan 8.290 nan 0.000 0.389 12 A N 3.533 126.310 122.820 -0.072 0.000 2.521 12 A HA 0.272 4.594 4.320 0.003 0.000 0.237 12 A C 0.109 177.644 177.584 -0.083 0.000 1.087 12 A CA 0.036 52.032 52.037 -0.068 0.000 0.777 12 A CB 0.226 19.199 19.000 -0.046 0.000 1.035 12 A HN 0.934 nan 8.150 nan 0.000 0.510 13 R N 0.455 120.888 120.500 -0.112 0.000 2.410 13 R HA 0.610 4.952 4.340 0.003 0.000 0.288 13 R C 0.389 176.562 176.300 -0.211 0.000 1.051 13 R CA 0.190 56.161 56.100 -0.214 0.000 1.021 13 R CB 1.166 31.254 30.300 -0.355 0.000 1.032 13 R HN 0.607 nan 8.270 nan 0.000 0.481 14 A N 4.935 127.636 122.820 -0.198 0.000 1.970 14 A HA 0.302 4.624 4.320 0.003 0.000 0.204 14 A C 0.724 178.268 177.584 -0.067 0.000 1.325 14 A CA -0.118 51.879 52.037 -0.067 0.000 0.767 14 A CB 0.050 19.026 19.000 -0.040 0.000 0.949 14 A HN 0.656 nan 8.150 nan 0.000 0.481 15 I N 0.487 120.952 120.570 -0.176 0.000 2.342 15 I HA 0.224 4.396 4.170 0.003 0.000 0.291 15 I C -1.182 174.757 176.117 -0.296 0.000 1.010 15 I CA -0.285 60.956 61.300 -0.098 0.000 1.308 15 I CB 0.666 38.636 38.000 -0.049 0.000 1.400 15 I HN 0.269 nan 8.210 nan 0.000 0.488 16 Y N 3.886 124.108 120.300 -0.131 0.000 2.958 16 Y HA 0.274 4.826 4.550 0.003 0.000 0.336 16 Y C -0.154 175.807 175.900 0.102 0.000 1.160 16 Y CA -0.878 57.049 58.100 -0.288 0.000 1.292 16 Y CB 0.134 38.292 38.460 -0.503 0.000 1.306 16 Y HN 0.482 nan 8.280 nan 0.000 0.547 17 D N 1.885 122.506 120.400 0.368 0.000 2.210 17 D HA 0.223 4.865 4.640 0.003 0.000 0.249 17 D C -1.025 175.683 176.300 0.679 0.000 1.062 17 D CA -0.128 54.153 54.000 0.468 0.000 0.891 17 D CB 1.265 42.227 40.800 0.271 0.000 1.186 17 D HN 0.276 nan 8.370 nan 0.000 0.432 18 F N 2.617 122.870 119.950 0.505 0.000 2.520 18 F HA 0.517 5.046 4.527 0.003 0.000 0.322 18 F C -1.623 174.325 175.800 0.246 0.000 1.103 18 F CA -1.139 57.080 58.000 0.364 0.000 0.926 18 F CB 1.091 40.268 39.000 0.295 0.000 1.154 18 F HN 0.116 nan 8.300 nan 0.000 0.453 19 F N 5.312 124.607 119.950 -1.091 0.000 2.467 19 F HA 0.527 5.056 4.527 0.003 0.000 0.336 19 F C -0.330 174.766 175.800 -1.173 0.000 1.123 19 F CA -0.790 56.417 58.000 -1.322 0.000 0.964 19 F CB 1.321 39.214 39.000 -1.845 0.000 1.136 19 F HN 0.520 nan 8.300 nan 0.000 0.447 20 S N 3.046 118.071 115.700 -1.125 0.000 2.617 20 S HA 0.393 4.865 4.470 0.003 0.000 0.269 20 S C -0.067 174.146 174.600 -0.645 0.000 1.292 20 S CA -0.705 57.162 58.200 -0.555 0.000 1.010 20 S CB 0.809 63.957 63.200 -0.085 0.000 0.944 20 S HN 0.679 nan 8.310 nan 0.000 0.536 21 T N 4.346 118.755 114.554 -0.242 0.000 2.908 21 T HA 0.231 4.582 4.350 0.003 0.000 0.301 21 T C -2.385 172.222 174.700 -0.155 0.000 1.019 21 T CA -0.253 61.760 62.100 -0.145 0.000 1.152 21 T CB -0.236 68.609 68.868 -0.037 0.000 0.966 21 T HN 0.528 nan 8.240 nan 0.000 0.540 22 P HA 0.397 nan 4.420 nan 0.000 0.275 22 P C -0.673 176.626 177.300 -0.001 0.000 1.227 22 P CA -0.406 62.580 63.100 -0.188 0.000 0.781 22 P CB 0.343 31.990 31.700 -0.088 0.000 0.906 23 F N -0.294 119.651 119.950 -0.008 0.000 2.726 23 F HA 0.888 5.416 4.527 0.003 0.000 0.324 23 F C 0.329 176.173 175.800 0.073 0.000 1.140 23 F CA -0.986 57.027 58.000 0.021 0.000 0.964 23 F CB 0.549 39.584 39.000 0.057 0.000 1.399 23 F HN 0.374 nan 8.300 nan 0.000 0.491 24 G N 0.040 109.171 108.800 0.551 0.000 2.940 24 G HA2 0.176 4.137 3.960 0.003 0.000 0.164 24 G HA3 0.176 4.137 3.960 0.003 0.000 0.164 24 G C -0.143 175.041 174.900 0.473 0.000 1.326 24 G CA -0.658 44.704 45.100 0.435 0.000 1.020 24 G HN 0.593 nan 8.290 nan 0.000 0.586 25 N N 0.041 118.924 118.700 0.304 0.000 2.258 25 N HA -0.076 4.665 4.740 0.003 0.000 0.187 25 N C 1.574 177.136 175.510 0.086 0.000 1.012 25 N CA 0.685 53.831 53.050 0.161 0.000 0.870 25 N CB 0.041 38.573 38.487 0.074 0.000 0.977 25 N HN 0.209 nan 8.380 nan 0.000 0.434 26 R N 0.197 120.716 120.500 0.032 0.000 2.586 26 R HA 0.333 4.675 4.340 0.003 0.000 0.336 26 R C 0.879 177.153 176.300 -0.044 0.000 1.060 26 R CA 0.120 56.133 56.100 -0.144 0.000 1.079 26 R CB -0.175 29.788 30.300 -0.563 0.000 1.317 26 R HN 0.145 nan 8.270 nan 0.000 0.568 27 G N 1.329 110.132 108.800 0.005 0.000 2.693 27 G HA2 -0.307 3.654 3.960 0.003 0.000 0.226 27 G HA3 -0.307 3.654 3.960 0.003 0.000 0.226 27 G C -0.657 173.746 174.900 -0.829 0.000 1.354 27 G CA -0.469 44.316 45.100 -0.524 0.000 0.873 27 G HN 0.281 nan 8.290 nan 0.000 0.562 28 L N 0.993 121.538 121.223 -1.129 0.000 2.410 28 L HA 0.615 4.956 4.340 0.003 0.000 0.273 28 L C 1.469 178.271 176.870 -0.113 0.000 1.144 28 L CA 0.931 55.440 54.840 -0.552 0.000 0.863 28 L CB 0.730 42.614 42.059 -0.291 0.000 1.140 28 L HN 1.678 nan 8.230 nan 0.000 0.463 29 A N 4.093 126.907 122.820 -0.011 0.000 3.029 29 A HA 0.413 4.735 4.320 0.003 0.000 0.251 29 A C 0.450 177.972 177.584 -0.105 0.000 1.749 29 A CA 0.359 52.444 52.037 0.080 0.000 1.386 29 A CB -0.888 18.100 19.000 -0.019 0.000 1.043 29 A HN 0.789 nan 8.150 nan 0.000 0.638 30 T N -0.228 114.158 114.554 -0.281 0.000 2.778 30 T HA 0.645 4.997 4.350 0.003 0.000 0.293 30 T C -1.114 173.157 174.700 -0.715 0.000 1.144 30 T CA -0.213 61.594 62.100 -0.489 0.000 1.010 30 T CB 1.150 69.678 68.868 -0.565 0.000 1.325 30 T HN 0.816 nan 8.240 nan 0.000 0.515 31 N N -0.386 117.904 118.700 -0.683 0.000 3.116 31 N HA 0.334 5.076 4.740 0.003 0.000 0.244 31 N C 0.394 175.693 175.510 -0.352 0.000 1.485 31 N CA -0.896 51.827 53.050 -0.544 0.000 0.884 31 N CB 0.750 39.099 38.487 -0.230 0.000 1.415 31 N HN 0.557 nan 8.380 nan 0.000 0.524 32 R N -0.689 119.734 120.500 -0.129 0.000 2.091 32 R HA -0.108 4.234 4.340 0.003 0.000 0.238 32 R C 0.846 177.085 176.300 -0.101 0.000 1.136 32 R CA 2.629 58.690 56.100 -0.064 0.000 0.959 32 R CB -0.766 29.534 30.300 -0.000 0.000 0.856 32 R HN 0.744 nan 8.270 nan 0.000 0.437 33 T N 0.490 114.982 114.554 -0.103 0.000 2.684 33 T HA -0.241 4.111 4.350 0.003 0.000 0.267 33 T C 1.703 176.332 174.700 -0.119 0.000 1.036 33 T CA 1.663 63.705 62.100 -0.096 0.000 1.148 33 T CB -0.235 68.582 68.868 -0.087 0.000 0.863 33 T HN 0.413 nan 8.240 nan 0.000 0.436 34 Q N 0.155 119.858 119.800 -0.162 0.000 2.119 34 Q HA -0.014 4.328 4.340 0.003 0.000 0.201 34 Q C 2.328 178.228 176.000 -0.167 0.000 0.972 34 Q CA 0.997 56.699 55.803 -0.169 0.000 0.847 34 Q CB -0.190 28.421 28.738 -0.213 0.000 0.903 34 Q HN 0.499 nan 8.270 nan 0.000 0.433 35 L N 0.053 121.161 121.223 -0.193 0.000 2.093 35 L HA -0.117 4.225 4.340 0.003 0.000 0.208 35 L C 2.432 179.218 176.870 -0.141 0.000 1.085 35 L CA 0.970 55.702 54.840 -0.180 0.000 0.755 35 L CB -0.298 41.649 42.059 -0.187 0.000 0.904 35 L HN 0.157 nan 8.230 nan 0.000 0.435 36 S N -0.142 115.487 115.700 -0.118 0.000 2.419 36 S HA -0.146 4.326 4.470 0.003 0.000 0.233 36 S C 2.089 176.641 174.600 -0.081 0.000 1.016 36 S CA 1.423 59.567 58.200 -0.093 0.000 0.974 36 S CB -0.238 62.918 63.200 -0.074 0.000 0.786 36 S HN 0.608 nan 8.310 nan 0.000 0.492 37 S N 1.252 116.901 115.700 -0.084 0.000 2.522 37 S HA 0.164 4.636 4.470 0.003 0.000 0.227 37 S C 1.383 175.944 174.600 -0.066 0.000 0.986 37 S CA 0.242 58.401 58.200 -0.068 0.000 0.929 37 S CB -0.470 62.689 63.200 -0.069 0.000 0.769 37 S HN 0.465 nan 8.310 nan 0.000 0.529 38 L N 0.765 121.937 121.223 -0.084 0.000 2.592 38 L HA 0.386 4.728 4.340 0.003 0.000 0.227 38 L C 0.225 177.051 176.870 -0.073 0.000 1.127 38 L CA -0.048 54.744 54.840 -0.081 0.000 0.884 38 L CB -0.251 41.740 42.059 -0.113 0.000 1.065 38 L HN 0.254 nan 8.230 nan 0.000 0.457 39 L N -0.324 120.856 121.223 -0.071 0.000 2.357 39 L HA 0.294 4.635 4.340 0.003 0.000 0.273 39 L C 0.977 177.830 176.870 -0.028 0.000 1.080 39 L CA -0.416 54.388 54.840 -0.060 0.000 0.803 39 L CB 1.333 43.351 42.059 -0.069 0.000 1.174 39 L HN 0.101 nan 8.230 nan 0.000 0.443 40 S N 0.366 116.061 115.700 -0.008 0.000 2.606 40 S HA 0.026 4.498 4.470 0.003 0.000 0.257 40 S C 1.292 175.898 174.600 0.010 0.000 1.327 40 S CA -0.081 58.126 58.200 0.011 0.000 0.984 40 S CB 1.134 64.354 63.200 0.033 0.000 0.941 40 S HN 0.759 nan 8.310 nan 0.000 0.576 41 S N 0.562 116.271 115.700 0.014 0.000 2.399 41 S HA -0.121 4.351 4.470 0.003 0.000 0.231 41 S C 1.608 176.220 174.600 0.020 0.000 1.022 41 S CA 1.005 59.213 58.200 0.013 0.000 0.983 41 S CB -1.175 62.033 63.200 0.014 0.000 0.803 41 S HN 1.203 nan 8.310 nan 0.000 0.480 42 S N 1.284 117.002 115.700 0.030 0.000 2.614 42 S HA 0.291 4.763 4.470 0.003 0.000 0.230 42 S C 0.407 175.036 174.600 0.049 0.000 0.952 42 S CA -0.126 58.098 58.200 0.040 0.000 0.949 42 S CB -0.502 62.727 63.200 0.048 0.000 0.786 42 S HN 0.463 nan 8.310 nan 0.000 0.478 43 N N 0.186 118.906 118.700 0.034 0.000 2.984 43 N HA -0.156 4.585 4.740 0.003 0.000 0.227 43 N C -0.065 175.463 175.510 0.031 0.000 0.903 43 N CA 1.174 54.238 53.050 0.024 0.000 0.995 43 N CB -1.889 36.620 38.487 0.036 0.000 1.065 43 N HN 0.590 nan 8.380 nan 0.000 0.585 44 S N 1.834 117.570 115.700 0.061 0.000 2.531 44 S HA 0.328 4.800 4.470 0.003 0.000 0.279 44 S C -1.337 173.239 174.600 -0.040 0.000 1.305 44 S CA -0.831 57.422 58.200 0.087 0.000 1.058 44 S CB 1.181 64.485 63.200 0.174 0.000 0.899 44 S HN 0.062 nan 8.310 nan 0.000 0.493 45 P HA 0.185 nan 4.420 nan 0.000 0.255 45 P C 0.118 177.224 177.300 -0.323 0.000 1.248 45 P CA 0.260 63.142 63.100 -0.363 0.000 0.807 45 P CB -0.087 31.273 31.700 -0.567 0.000 1.150 46 W N -0.437 120.954 121.300 0.153 0.000 2.699 46 W HA 0.252 4.914 4.660 0.003 0.000 0.267 46 W C 1.587 178.150 176.519 0.074 0.000 1.182 46 W CA -0.236 57.174 57.345 0.109 0.000 1.453 46 W CB -0.516 28.997 29.460 0.089 0.000 1.054 46 W HN -0.135 nan 8.180 nan 0.000 0.595 62 V N 4.861 124.790 119.914 0.026 0.000 3.394 62 V HA 0.057 4.179 4.120 0.003 0.000 0.340 62 V C 1.243 177.341 176.094 0.007 0.000 1.174 62 V CA 1.124 63.432 62.300 0.015 0.000 1.368 62 V CB -1.054 30.778 31.823 0.014 0.000 1.111 62 V HN 0.882 nan 8.190 nan 0.000 0.420 63 S N 0.602 116.305 115.700 0.004 0.000 2.596 63 S HA 0.452 4.924 4.470 0.003 0.000 0.260 63 S C 0.166 174.745 174.600 -0.035 0.000 1.336 63 S CA -0.151 58.038 58.200 -0.018 0.000 0.993 63 S CB 1.590 64.773 63.200 -0.028 0.000 0.923 63 S HN 0.503 nan 8.310 nan 0.000 0.567 64 T N 1.191 115.709 114.554 -0.060 0.000 2.942 64 T HA 0.486 4.838 4.350 0.003 0.000 0.327 64 T C -2.416 172.236 174.700 -0.079 0.000 1.360 64 T CA -1.152 60.914 62.100 -0.056 0.000 1.055 64 T CB 1.620 70.462 68.868 -0.043 0.000 1.261 64 T HN 0.340 nan 8.240 nan 0.000 0.485 65 P HA -0.129 nan 4.420 nan 0.000 0.216 65 P C 1.276 178.535 177.300 -0.068 0.000 1.150 65 P CA 1.032 64.091 63.100 -0.068 0.000 0.843 65 P CB 0.264 31.938 31.700 -0.044 0.000 0.787 66 E N -0.646 119.517 120.200 -0.061 0.000 2.371 66 E HA 0.074 4.426 4.350 0.003 0.000 0.194 66 E C 0.731 177.295 176.600 -0.061 0.000 1.012 66 E CA 0.592 56.953 56.400 -0.065 0.000 0.860 66 E CB -0.299 29.357 29.700 -0.072 0.000 0.811 66 E HN 0.124 nan 8.360 nan 0.000 0.502 67 A N 2.563 125.347 122.820 -0.060 0.000 3.216 67 A HA 0.361 4.683 4.320 0.003 0.000 0.321 67 A C -2.049 175.482 177.584 -0.088 0.000 1.042 67 A CA -1.122 50.888 52.037 -0.045 0.000 0.838 67 A CB 0.913 19.901 19.000 -0.021 0.000 1.136 67 A HN -0.084 nan 8.150 nan 0.000 0.483 68 P HA -0.011 nan 4.420 nan 0.000 0.233 68 P C -0.306 176.699 177.300 -0.492 0.000 1.167 68 P CA 1.069 63.947 63.100 -0.368 0.000 0.770 68 P CB -0.008 31.380 31.700 -0.519 0.000 0.837 69 Y N -1.705 118.586 120.300 -0.014 0.000 2.545 69 Y HA 0.339 4.891 4.550 0.003 0.000 0.348 69 Y C -1.473 174.417 175.900 -0.017 0.000 1.002 69 Y CA -2.874 55.210 58.100 -0.027 0.000 1.039 69 Y CB 1.206 39.613 38.460 -0.088 0.000 1.271 69 Y HN -0.343 nan 8.280 nan 0.000 0.467 70 P HA -0.218 nan 4.420 nan 0.000 0.218 70 P C 1.360 178.742 177.300 0.137 0.000 1.154 70 P CA 2.386 65.570 63.100 0.141 0.000 0.872 70 P CB 0.083 31.874 31.700 0.152 0.000 0.790 71 G N -1.666 107.177 108.800 0.071 0.000 2.650 71 G HA2 -0.123 3.839 3.960 0.003 0.000 0.214 71 G HA3 -0.123 3.839 3.960 0.003 0.000 0.214 71 G C 1.578 176.543 174.900 0.107 0.000 1.136 71 G CA 0.347 45.480 45.100 0.055 0.000 0.789 71 G HN 0.181 nan 8.290 nan 0.000 0.536 72 S N 0.453 116.208 115.700 0.093 0.000 2.359 72 S HA -0.067 4.405 4.470 0.003 0.000 0.224 72 S C 2.287 176.980 174.600 0.155 0.000 1.035 72 S CA 0.810 59.088 58.200 0.129 0.000 1.018 72 S CB -0.220 63.031 63.200 0.085 0.000 0.876 72 S HN 0.358 nan 8.310 nan 0.000 0.448 73 L N 0.580 121.875 121.223 0.119 0.000 2.017 73 L HA -0.130 4.212 4.340 0.003 0.000 0.208 73 L C 2.575 179.510 176.870 0.108 0.000 1.073 73 L CA 1.236 56.128 54.840 0.086 0.000 0.745 73 L CB -0.540 41.559 42.059 0.065 0.000 0.894 73 L HN 0.346 nan 8.230 nan 0.000 0.432 74 M N -0.921 118.788 119.600 0.183 0.000 2.113 74 M HA -0.351 4.131 4.480 0.003 0.000 0.255 74 M C 2.405 178.841 176.300 0.226 0.000 1.073 74 M CA 2.309 57.743 55.300 0.224 0.000 1.091 74 M CB -0.397 32.407 32.600 0.341 0.000 1.309 74 M HN 0.204 nan 8.290 nan 0.000 0.407 75 Y N 0.446 120.847 120.300 0.167 0.000 2.200 75 Y HA -0.217 4.335 4.550 0.003 0.000 0.290 75 Y C 2.221 178.135 175.900 0.025 0.000 1.137 75 Y CA 1.924 60.096 58.100 0.119 0.000 1.163 75 Y CB -0.338 38.217 38.460 0.159 0.000 0.988 75 Y HN 0.355 nan 8.280 nan 0.000 0.518 76 Q N -0.150 119.631 119.800 -0.032 0.000 2.167 76 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 76 Q C 1.969 177.819 176.000 -0.249 0.000 0.970 76 Q CA 1.743 57.442 55.803 -0.174 0.000 0.855 76 Q CB -0.109 28.585 28.738 -0.072 0.000 0.911 76 Q HN 0.625 nan 8.270 nan 0.000 0.438 77 E N 0.263 120.334 120.200 -0.214 0.000 2.208 77 E HA -0.124 4.228 4.350 0.003 0.000 0.193 77 E C 2.147 178.369 176.600 -0.629 0.000 0.988 77 E CA 1.012 57.179 56.400 -0.389 0.000 0.828 77 E CB 0.043 29.593 29.700 -0.250 0.000 0.763 77 E HN 0.265 nan 8.360 nan 0.000 0.478 78 S N 0.786 116.297 115.700 -0.315 0.000 2.382 78 S HA -0.169 4.303 4.470 0.003 0.000 0.228 78 S C 2.054 176.560 174.600 -0.157 0.000 1.027 78 S CA 0.911 59.017 58.200 -0.156 0.000 0.991 78 S CB -0.163 62.995 63.200 -0.071 0.000 0.823 78 S HN 0.157 nan 8.310 nan 0.000 0.469 79 M N 0.213 119.628 119.600 -0.308 0.000 2.156 79 M HA 0.078 4.560 4.480 0.003 0.000 0.264 79 M C 2.276 178.504 176.300 -0.120 0.000 1.067 79 M CA 1.031 56.199 55.300 -0.220 0.000 1.131 79 M CB -0.600 31.791 32.600 -0.349 0.000 1.368 79 M HN 0.396 nan 8.290 nan 0.000 0.416 80 L N 0.480 121.573 121.223 -0.218 0.000 1.990 80 L HA -0.246 4.096 4.340 0.003 0.000 0.213 80 L C 2.183 179.054 176.870 0.002 0.000 1.072 80 L CA 2.204 56.947 54.840 -0.161 0.000 0.755 80 L CB -0.893 41.009 42.059 -0.261 0.000 0.889 80 L HN 0.325 nan 8.230 nan 0.000 0.432 81 H N -1.818 117.287 119.070 0.057 0.000 2.353 81 H HA -0.095 4.463 4.556 0.003 0.000 0.300 81 H C 2.218 177.618 175.328 0.121 0.000 1.090 81 H CA 1.070 57.169 56.048 0.085 0.000 1.327 81 H CB -0.158 29.724 29.762 0.199 0.000 1.383 81 H HN 0.351 nan 8.280 nan 0.000 0.508 82 S N 0.201 116.146 115.700 0.409 0.000 2.419 82 S HA -0.107 4.365 4.470 0.003 0.000 0.233 82 S C 2.288 177.125 174.600 0.395 0.000 1.016 82 S CA 0.739 59.211 58.200 0.453 0.000 0.974 82 S CB -0.052 63.352 63.200 0.340 0.000 0.786 82 S HN 0.542 nan 8.310 nan 0.000 0.492 83 A N 1.194 124.222 122.820 0.347 0.000 1.943 83 A HA 0.029 4.351 4.320 0.003 0.000 0.213 83 A C 2.269 180.180 177.584 0.544 0.000 1.181 83 A CA 1.453 53.760 52.037 0.451 0.000 0.653 83 A CB -0.599 18.649 19.000 0.413 0.000 0.833 83 A HN 0.570 nan 8.150 nan 0.000 0.451 84 T N -4.434 110.354 114.554 0.391 0.000 2.990 84 T HA 0.212 4.563 4.350 0.003 0.000 0.249 84 T C 1.440 176.355 174.700 0.359 0.000 1.039 84 T CA 0.941 63.299 62.100 0.431 0.000 1.036 84 T CB 0.319 69.291 68.868 0.174 0.000 0.994 84 T HN -0.013 nan 8.240 nan 0.000 0.489 85 V N 1.994 122.015 119.914 0.179 0.000 2.490 85 V HA 0.167 4.288 4.120 0.003 0.000 0.238 85 V C -0.837 175.147 176.094 -0.182 0.000 1.056 85 V CA 0.281 62.567 62.300 -0.023 0.000 1.075 85 V CB -0.450 31.341 31.823 -0.053 0.000 0.746 85 V HN 0.244 nan 8.190 nan 0.000 0.479 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C 1.469 178.654 177.300 -0.191 0.000 1.146 86 P CA 1.655 64.741 63.100 -0.025 0.000 0.808 86 P CB -0.213 31.611 31.700 0.206 0.000 0.779 87 G N -1.022 107.442 108.800 -0.559 0.000 2.744 87 G HA2 -0.079 3.882 3.960 0.003 0.000 0.211 87 G HA3 -0.079 3.882 3.960 0.003 0.000 0.211 87 G C 1.203 175.754 174.900 -0.581 0.000 1.143 87 G CA 0.187 44.692 45.100 -0.991 0.000 0.788 87 G HN 0.269 nan 8.290 nan 0.000 0.534 88 V N 0.227 119.793 119.914 -0.580 0.000 3.528 88 V HA 0.300 4.422 4.120 0.003 0.000 0.294 88 V C 2.064 177.993 176.094 -0.274 0.000 1.404 88 V CA 0.091 62.082 62.300 -0.515 0.000 1.065 88 V CB 0.234 31.590 31.823 -0.779 0.000 0.904 88 V HN 0.334 nan 8.190 nan 0.000 0.435 89 L N 0.036 121.138 121.223 -0.201 0.000 2.313 89 L HA 0.137 4.478 4.340 0.003 0.000 0.214 89 L C 2.508 179.408 176.870 0.051 0.000 1.119 89 L CA 1.269 56.089 54.840 -0.034 0.000 0.809 89 L CB -0.765 41.289 42.059 -0.008 0.000 0.933 89 L HN 0.441 nan 8.230 nan 0.000 0.449 90 G N -0.171 108.638 108.800 0.015 0.000 2.537 90 G HA2 0.070 4.031 3.960 0.003 0.000 0.220 90 G HA3 0.070 4.031 3.960 0.003 0.000 0.220 90 G C 0.592 175.501 174.900 0.015 0.000 1.111 90 G CA 1.037 46.152 45.100 0.025 0.000 0.748 90 G HN 0.569 nan 8.290 nan 0.000 0.564 91 S N -2.146 113.566 115.700 0.019 0.000 2.684 91 S HA 0.461 4.933 4.470 0.003 0.000 0.268 91 S C 0.517 175.081 174.600 -0.061 0.000 0.982 91 S CA 0.449 58.628 58.200 -0.034 0.000 0.949 91 S CB -0.166 nan 63.200 nan 0.000 1.213 91 S HN 0.198 nan 8.310 nan 0.000 0.468 92 R N 0.097 120.530 120.500 -0.112 0.000 2.189 92 R HA 0.055 4.396 4.340 0.003 0.000 0.223 92 R C 0.169 176.503 176.300 0.058 0.000 1.092 92 R CA 2.356 58.380 56.100 -0.126 0.000 0.989 92 R CB 0.060 30.287 30.300 -0.121 0.000 0.876 92 R HN 0.630 nan 8.270 nan 0.000 0.457 93 D N -0.940 119.468 120.400 0.013 0.000 2.469 93 D HA 0.179 4.821 4.640 0.003 0.000 0.213 93 D C 1.042 177.231 176.300 -0.186 0.000 1.135 93 D CA 0.559 54.500 54.000 -0.099 0.000 0.834 93 D CB 0.839 41.561 40.800 -0.130 0.000 1.009 93 D HN 0.281 nan 8.370 nan 0.000 0.507 94 A N 1.748 124.559 122.820 -0.015 0.000 1.948 94 A HA -0.178 4.143 4.320 0.003 0.000 0.220 94 A C 2.048 179.669 177.584 0.061 0.000 1.177 94 A CA 1.156 53.204 52.037 0.018 0.000 0.636 94 A CB -1.233 17.787 19.000 0.034 0.000 0.815 94 A HN 0.573 nan 8.150 nan 0.000 0.449 95 W N 0.386 121.726 121.300 0.067 0.000 2.421 95 W HA -0.138 4.524 4.660 0.003 0.000 0.270 95 W C 1.627 178.271 176.519 0.208 0.000 1.233 95 W CA 0.827 58.262 57.345 0.149 0.000 1.226 95 W CB -0.673 28.829 29.460 0.070 0.000 1.121 95 W HN 0.299 nan 8.180 nan 0.000 0.579 96 R N 0.912 120.880 120.500 -0.886 0.000 2.080 96 R HA -0.134 4.208 4.340 0.003 0.000 0.236 96 R C 2.439 178.573 176.300 -0.277 0.000 1.137 96 R CA 3.021 58.550 56.100 -0.952 0.000 0.943 96 R CB -0.824 28.956 30.300 -0.865 0.000 0.846 96 R HN 0.309 nan 8.270 nan 0.000 0.431 97 T N -2.855 111.626 114.554 -0.122 0.000 3.044 97 T HA 0.112 4.464 4.350 0.003 0.000 0.260 97 T C 0.327 175.069 174.700 0.071 0.000 1.019 97 T CA -0.594 61.492 62.100 -0.023 0.000 0.921 97 T CB -0.081 68.758 68.868 -0.047 0.000 1.053 97 T HN 0.106 nan 8.240 nan 0.000 0.533 98 F N 4.291 124.251 119.950 0.017 0.000 2.608 98 F HA 0.388 4.917 4.527 0.003 0.000 0.380 98 F C 0.015 175.854 175.800 0.064 0.000 1.083 98 F CA -0.340 57.698 58.000 0.063 0.000 1.266 98 F CB 0.231 39.306 39.000 0.124 0.000 1.076 98 F HN 0.501 nan 8.300 nan 0.000 0.574 99 N N 4.417 122.643 118.700 -0.790 0.000 2.308 99 N HA 0.603 5.345 4.740 0.003 0.000 0.283 99 N C -2.228 172.790 175.510 -0.819 0.000 1.105 99 N CA -0.990 51.645 53.050 -0.692 0.000 0.840 99 N CB 2.253 40.566 38.487 -0.289 0.000 1.633 99 N HN 0.602 nan 8.380 nan 0.000 0.476 100 V N 2.524 122.077 119.914 -0.603 0.000 2.817 100 V HA 0.515 4.636 4.120 0.003 0.000 0.303 100 V C -1.011 174.967 176.094 -0.193 0.000 1.151 100 V CA -0.560 61.493 62.300 -0.411 0.000 0.929 100 V CB 0.536 32.253 31.823 -0.176 0.000 1.030 100 V HN 0.809 nan 8.190 nan 0.000 0.427 101 F N 4.778 124.643 119.950 -0.142 0.000 3.100 101 F HA -0.145 4.384 4.527 0.003 0.000 0.283 101 F C 1.579 177.307 175.800 -0.120 0.000 0.900 101 F CA 1.858 59.786 58.000 -0.121 0.000 1.010 101 F CB -1.441 37.492 39.000 -0.110 0.000 1.029 101 F HN 1.458 nan 8.300 nan 0.000 0.637 102 G N -0.594 108.186 108.800 -0.032 0.000 2.136 102 G HA2 -0.266 3.696 3.960 0.003 0.000 0.242 102 G HA3 -0.266 3.696 3.960 0.003 0.000 0.242 102 G C -0.069 174.797 174.900 -0.057 0.000 0.989 102 G CA 0.122 45.197 45.100 -0.042 0.000 0.682 102 G HN 0.561 nan 8.290 nan 0.000 0.522 103 L N 0.034 121.204 121.223 -0.089 0.000 2.370 103 L HA 0.817 5.158 4.340 0.003 0.000 0.266 103 L C 0.004 176.787 176.870 -0.145 0.000 1.002 103 L CA -0.890 53.885 54.840 -0.110 0.000 0.818 103 L CB 2.399 44.384 42.059 -0.125 0.000 1.325 103 L HN 0.114 nan 8.230 nan 0.000 0.418 104 S N -0.328 115.319 115.700 -0.088 0.000 2.595 104 S HA 0.537 5.008 4.470 0.003 0.000 0.281 104 S C -1.463 173.170 174.600 0.055 0.000 1.117 104 S CA -0.650 57.573 58.200 0.039 0.000 0.873 104 S CB 1.546 64.815 63.200 0.114 0.000 1.108 104 S HN 0.376 nan 8.310 nan 0.000 0.477 105 W N 1.358 122.860 121.300 0.337 0.000 2.202 105 W HA 0.236 4.898 4.660 0.003 0.000 0.332 105 W C 1.852 178.542 176.519 0.284 0.000 1.263 105 W CA -0.250 57.256 57.345 0.268 0.000 1.223 105 W CB 0.522 30.133 29.460 0.252 0.000 1.128 105 W HN 0.862 nan 8.180 nan 0.000 0.573 106 T N -2.043 112.762 114.554 0.419 0.000 3.055 106 T HA 0.017 4.369 4.350 0.003 0.000 0.265 106 T C -0.222 174.490 174.700 0.021 0.000 1.111 106 T CA 1.013 63.267 62.100 0.256 0.000 1.118 106 T CB -0.383 68.582 68.868 0.163 0.000 0.909 106 T HN 0.520 nan 8.240 nan 0.000 0.501 107 D N -1.755 118.432 120.400 -0.354 0.000 2.764 107 D HA 0.168 4.810 4.640 0.003 0.000 0.293 107 D C 0.406 175.811 176.300 -1.492 0.000 1.287 107 D CA -0.809 52.403 54.000 -1.313 0.000 0.768 107 D CB 0.400 40.829 40.800 -0.618 0.000 1.288 107 D HN -0.065 nan 8.370 nan 0.000 0.426 108 E N -0.346 118.804 120.200 -1.750 0.000 2.204 108 E HA -0.069 4.283 4.350 0.003 0.000 0.195 108 E C 1.815 178.118 176.600 -0.495 0.000 0.990 108 E CA 1.234 56.994 56.400 -1.066 0.000 0.821 108 E CB -0.461 28.900 29.700 -0.565 0.000 0.750 108 E HN 0.572 nan 8.360 nan 0.000 0.477 109 G N 0.523 109.068 108.800 -0.425 0.000 2.679 109 G HA2 -0.077 3.885 3.960 0.003 0.000 0.212 109 G HA3 -0.077 3.885 3.960 0.003 0.000 0.212 109 G C 0.743 175.500 174.900 -0.238 0.000 1.137 109 G CA 0.069 45.023 45.100 -0.243 0.000 0.787 109 G HN 0.361 nan 8.290 nan 0.000 0.534 110 L N 0.347 121.345 121.223 -0.375 0.000 3.597 110 L HA -0.233 4.109 4.340 0.003 0.000 0.440 110 L C 1.630 178.613 176.870 0.189 0.000 1.277 110 L CA 0.074 54.628 54.840 -0.478 0.000 0.852 110 L CB -2.444 38.946 42.059 -1.114 0.000 1.708 110 L HN 0.253 nan 8.230 nan 0.000 0.885 111 S N -0.990 114.847 115.700 0.229 0.000 2.395 111 S HA 0.200 4.672 4.470 0.003 0.000 0.225 111 S C 1.019 175.870 174.600 0.419 0.000 1.027 111 S CA 0.907 59.288 58.200 0.301 0.000 0.965 111 S CB 0.535 63.816 63.200 0.135 0.000 0.812 111 S HN 0.774 nan 8.310 nan 0.000 0.482 112 G N 0.210 109.271 108.800 0.435 0.000 2.718 112 G HA2 0.614 4.576 3.960 0.003 0.000 0.295 112 G HA3 0.614 4.576 3.960 0.003 0.000 0.295 112 G C -1.728 173.317 174.900 0.241 0.000 1.421 112 G CA -0.830 44.440 45.100 0.282 0.000 0.902 112 G HN 0.175 nan 8.290 nan 0.000 0.501 113 L N 1.027 122.247 121.223 -0.006 0.000 2.317 113 L HA 0.780 5.122 4.340 0.003 0.000 0.281 113 L C 0.298 177.123 176.870 -0.075 0.000 1.024 113 L CA -1.013 53.717 54.840 -0.183 0.000 0.810 113 L CB 1.855 43.658 42.059 -0.427 0.000 1.240 113 L HN 0.567 nan 8.230 nan 0.000 0.427 114 V N -0.036 119.851 119.914 -0.044 0.000 3.160 114 V HA 0.831 4.952 4.120 0.003 0.000 0.310 114 V C 0.026 176.108 176.094 -0.021 0.000 1.181 114 V CA -1.200 61.095 62.300 -0.009 0.000 1.047 114 V CB 1.612 33.459 31.823 0.040 0.000 1.068 114 V HN 0.784 nan 8.190 nan 0.000 0.441 115 A N 1.120 123.932 122.820 -0.012 0.000 2.546 115 A HA 0.647 4.968 4.320 0.003 0.000 0.243 115 A C 0.791 178.369 177.584 -0.010 0.000 1.063 115 A CA 0.468 52.495 52.037 -0.018 0.000 0.757 115 A CB -0.507 18.487 19.000 -0.011 0.000 0.991 115 A HN 2.260 nan 8.150 nan 0.000 0.503 116 A N 2.589 125.392 122.820 -0.029 0.000 2.445 116 A HA 0.362 4.683 4.320 0.003 0.000 0.242 116 A C 0.653 178.226 177.584 -0.019 0.000 1.075 116 A CA -0.160 51.861 52.037 -0.028 0.000 0.777 116 A CB -0.009 18.950 19.000 -0.069 0.000 1.013 116 A HN 0.943 nan 8.150 nan 0.000 0.493 117 Q N 0.191 119.985 119.800 -0.010 0.000 2.283 117 Q HA 0.094 4.436 4.340 0.003 0.000 0.301 117 Q C -1.048 174.937 176.000 -0.025 0.000 1.063 117 Q CA 0.711 56.507 55.803 -0.012 0.000 0.952 117 Q CB 0.281 29.014 28.738 -0.009 0.000 1.166 117 Q HN 0.678 nan 8.270 nan 0.000 0.381 118 D N 4.947 125.333 120.400 -0.022 0.000 2.686 118 D HA 0.359 5.001 4.640 0.003 0.000 0.249 118 D C -2.341 173.946 176.300 -0.021 0.000 1.260 118 D CA -1.469 52.515 54.000 -0.027 0.000 0.910 118 D CB 1.093 41.877 40.800 -0.027 0.000 1.323 118 D HN 0.342 nan 8.370 nan 0.000 0.561 119 P HA 0.360 nan 4.420 nan 0.000 0.275 119 P C -2.662 174.618 177.300 -0.034 0.000 1.227 119 P CA -1.334 61.748 63.100 -0.030 0.000 0.781 119 P CB 0.277 31.961 31.700 -0.026 0.000 0.906 120 P HA 0.113 nan 4.420 nan 0.000 0.271 120 P C -1.925 175.351 177.300 -0.041 0.000 1.233 120 P CA -1.069 62.001 63.100 -0.050 0.000 0.764 120 P CB 0.096 31.753 31.700 -0.071 0.000 0.825 121 P HA -0.112 nan 4.420 nan 0.000 0.216 121 P C 0.503 177.785 177.300 -0.031 0.000 1.153 121 P CA 1.516 64.598 63.100 -0.030 0.000 0.858 121 P CB 0.030 31.712 31.700 -0.030 0.000 0.789 122 A N -0.653 122.146 122.820 -0.034 0.000 2.312 122 A HA 0.654 4.976 4.320 0.003 0.000 0.328 122 A C 0.019 177.579 177.584 -0.040 0.000 1.158 122 A CA -0.413 51.607 52.037 -0.028 0.000 0.821 122 A CB 0.520 19.510 19.000 -0.016 0.000 1.170 122 A HN 0.175 nan 8.150 nan 0.000 0.490 123 A N 3.020 125.823 122.820 -0.028 0.000 2.546 123 A HA 0.501 4.822 4.320 0.003 0.000 0.243 123 A C -2.183 175.366 177.584 -0.058 0.000 1.063 123 A CA -0.740 51.273 52.037 -0.039 0.000 0.757 123 A CB -0.862 18.125 19.000 -0.021 0.000 0.991 123 A HN 0.603 nan 8.150 nan 0.000 0.503 124 P HA 0.027 nan 4.420 nan 0.000 0.266 124 P C -0.346 176.881 177.300 -0.121 0.000 1.195 124 P CA 0.212 63.211 63.100 -0.169 0.000 0.768 124 P CB 0.143 31.715 31.700 -0.214 0.000 0.838 125 Y N 2.629 122.757 120.300 -0.288 0.000 2.578 125 Y HA 0.116 4.667 4.550 0.003 0.000 0.339 125 Y C 0.393 176.193 175.900 -0.167 0.000 1.231 125 Y CA 0.343 58.356 58.100 -0.145 0.000 1.461 125 Y CB 0.462 38.910 38.460 -0.021 0.000 1.323 125 Y HN 0.276 nan 8.280 nan 0.000 0.590 126 Q N 7.548 126.860 119.800 -0.813 0.000 2.456 126 Q HA 0.430 4.772 4.340 0.003 0.000 0.252 126 Q C -2.615 172.841 176.000 -0.908 0.000 1.042 126 Q CA -2.465 52.945 55.803 -0.656 0.000 0.766 126 Q CB 0.925 29.478 28.738 -0.308 0.000 1.196 126 Q HN 0.428 nan 8.270 nan 0.000 0.504 127 P HA 0.132 nan 4.420 nan 0.000 0.267 127 P C -1.298 176.068 177.300 0.109 0.000 1.201 127 P CA 0.000 62.938 63.100 -0.270 0.000 0.775 127 P CB 0.763 32.506 31.700 0.070 0.000 0.854 128 A N 1.660 124.619 122.820 0.232 0.000 2.324 128 A HA 0.517 4.839 4.320 0.003 0.000 0.330 128 A C 0.122 177.707 177.584 0.001 0.000 1.165 128 A CA -0.429 51.718 52.037 0.183 0.000 0.813 128 A CB 0.662 19.733 19.000 0.118 0.000 1.197 128 A HN 0.441 nan 8.150 nan 0.000 0.484 129 S N 2.025 117.417 115.700 -0.512 0.000 2.499 129 S HA 0.455 4.927 4.470 0.003 0.000 0.275 129 S C 0.732 175.002 174.600 -0.550 0.000 1.257 129 S CA 0.495 58.096 58.200 -0.999 0.000 1.050 129 S CB -0.083 62.083 63.200 -1.724 0.000 0.937 129 S HN 2.462 nan 8.310 nan 0.000 0.490 130 A N 3.633 126.076 122.820 -0.629 0.000 2.667 130 A HA -0.120 4.202 4.320 0.003 0.000 0.298 130 A C 0.175 177.352 177.584 -0.679 0.000 1.483 130 A CA 0.941 52.423 52.037 -0.925 0.000 0.738 130 A CB -2.057 16.697 19.000 -0.410 0.000 1.067 130 A HN 0.839 nan 8.150 nan 0.000 0.451 131 Q N -1.579 117.866 119.800 -0.590 0.000 2.387 131 Q HA 0.577 4.919 4.340 0.003 0.000 0.273 131 Q C -0.433 175.487 176.000 -0.133 0.000 1.089 131 Q CA -0.552 55.152 55.803 -0.164 0.000 0.824 131 Q CB 1.306 30.054 28.738 0.018 0.000 1.367 131 Q HN 0.596 nan 8.270 nan 0.000 0.443 132 W N 0.789 122.225 121.300 0.227 0.000 2.316 132 W HA 0.370 5.032 4.660 0.003 0.000 0.321 132 W C 0.175 176.830 176.519 0.226 0.000 1.203 132 W CA -0.022 57.466 57.345 0.240 0.000 1.214 132 W CB 1.350 30.918 29.460 0.180 0.000 1.169 132 W HN 0.339 nan 8.180 nan 0.000 0.561 133 S N 1.382 117.434 115.700 0.586 0.000 2.548 133 S HA 0.172 4.644 4.470 0.003 0.000 0.286 133 S C -1.522 173.336 174.600 0.430 0.000 1.098 133 S CA -0.769 57.702 58.200 0.451 0.000 0.930 133 S CB 1.703 65.163 63.200 0.432 0.000 1.070 133 S HN 0.387 nan 8.310 nan 0.000 0.480 134 D N 2.101 122.688 120.400 0.311 0.000 2.427 134 D HA 0.289 4.931 4.640 0.003 0.000 0.226 134 D C 0.702 177.162 176.300 0.267 0.000 1.076 134 D CA -0.462 53.695 54.000 0.263 0.000 0.849 134 D CB 0.632 41.541 40.800 0.183 0.000 1.052 134 D HN 0.407 nan 8.370 nan 0.000 0.515 135 L N 3.268 124.680 121.223 0.314 0.000 2.465 135 L HA -0.007 4.334 4.340 0.003 0.000 0.224 135 L C 1.983 179.081 176.870 0.380 0.000 1.145 135 L CA 0.368 55.437 54.840 0.380 0.000 0.834 135 L CB 0.020 42.288 42.059 0.347 0.000 0.944 135 L HN 0.442 nan 8.230 nan 0.000 0.451 136 L N -0.557 120.797 121.223 0.218 0.000 2.478 136 L HA -0.069 4.273 4.340 0.003 0.000 0.223 136 L C 2.010 178.959 176.870 0.132 0.000 1.140 136 L CA 0.089 55.016 54.840 0.146 0.000 0.842 136 L CB -0.479 41.615 42.059 0.058 0.000 0.953 136 L HN 0.307 nan 8.230 nan 0.000 0.452 137 N N -0.032 118.754 118.700 0.144 0.000 2.258 137 N HA -0.234 4.507 4.740 0.003 0.000 0.187 137 N C 0.467 176.029 175.510 0.087 0.000 1.012 137 N CA 0.972 54.083 53.050 0.102 0.000 0.870 137 N CB -0.244 38.309 38.487 0.110 0.000 0.977 137 N HN 0.211 nan 8.380 nan 0.000 0.434 138 Y N 2.435 122.698 120.300 -0.063 0.000 2.674 138 Y HA 0.114 4.666 4.550 0.003 0.000 0.354 138 Y C -1.459 174.327 175.900 -0.190 0.000 1.089 138 Y CA -2.466 55.487 58.100 -0.244 0.000 1.444 138 Y CB 0.709 38.798 38.460 -0.618 0.000 1.187 138 Y HN 0.036 nan 8.280 nan 0.000 0.523 139 P HA -0.318 nan 4.420 nan 0.000 0.217 139 P C 1.581 178.683 177.300 -0.331 0.000 1.162 139 P CA 2.160 65.071 63.100 -0.315 0.000 0.901 139 P CB 0.230 31.735 31.700 -0.324 0.000 0.793 140 R N -1.421 118.733 120.500 -0.577 0.000 2.133 140 R HA -0.183 4.158 4.340 0.003 0.000 0.247 140 R C 2.008 178.257 176.300 -0.086 0.000 1.151 140 R CA 1.798 57.667 56.100 -0.385 0.000 0.971 140 R CB -0.961 29.010 30.300 -0.548 0.000 0.866 140 R HN 0.230 nan 8.270 nan 0.000 0.447 141 W N -0.564 120.646 121.300 -0.149 0.000 2.523 141 W HA 0.295 4.957 4.660 0.003 0.000 0.278 141 W C 2.180 178.583 176.519 -0.194 0.000 1.236 141 W CA 0.394 57.652 57.345 -0.145 0.000 1.306 141 W CB -0.963 28.440 29.460 -0.096 0.000 1.101 141 W HN 0.289 nan 8.180 nan 0.000 0.577 142 A N 0.634 123.488 122.820 0.058 0.000 1.898 142 A HA -0.205 4.117 4.320 0.003 0.000 0.216 142 A C 1.848 179.401 177.584 -0.051 0.000 1.181 142 A CA 1.864 53.885 52.037 -0.027 0.000 0.620 142 A CB -0.973 18.011 19.000 -0.028 0.000 0.819 142 A HN 0.399 nan 8.150 nan 0.000 0.442 143 N N -0.303 118.362 118.700 -0.059 0.000 2.051 143 N HA -0.084 4.658 4.740 0.003 0.000 0.192 143 N C 0.600 176.076 175.510 -0.056 0.000 1.049 143 N CA 1.054 54.065 53.050 -0.065 0.000 0.845 143 N CB -0.113 38.323 38.487 -0.085 0.000 1.031 143 N HN 0.523 nan 8.380 nan 0.000 0.425 144 R N 1.183 121.657 120.500 -0.044 0.000 2.280 144 R HA 0.357 4.699 4.340 0.003 0.000 0.326 144 R C 0.121 176.388 176.300 -0.055 0.000 1.080 144 R CA -0.423 55.650 56.100 -0.045 0.000 1.002 144 R CB 1.313 31.588 30.300 -0.041 0.000 1.136 144 R HN 0.038 nan 8.270 nan 0.000 0.509 145 R N 2.731 123.170 120.500 -0.102 0.000 2.115 145 R HA -0.081 4.260 4.340 0.003 0.000 0.226 145 R C 2.057 178.231 176.300 -0.210 0.000 1.100 145 R CA 1.639 57.627 56.100 -0.186 0.000 0.980 145 R CB -0.107 30.092 30.300 -0.168 0.000 0.875 145 R HN 0.736 nan 8.270 nan 0.000 0.445 146 R N 0.088 120.506 120.500 -0.137 0.000 2.117 146 R HA -0.152 4.190 4.340 0.003 0.000 0.243 146 R C 1.557 177.763 176.300 -0.157 0.000 1.143 146 R CA 1.899 57.926 56.100 -0.122 0.000 0.968 146 R CB -0.647 29.605 30.300 -0.081 0.000 0.863 146 R HN 0.338 nan 8.270 nan 0.000 0.444 147 E N 0.618 120.728 120.200 -0.150 0.000 2.106 147 E HA -0.133 4.219 4.350 0.003 0.000 0.192 147 E C 1.934 178.294 176.600 -0.400 0.000 0.984 147 E CA 0.917 57.216 56.400 -0.170 0.000 0.806 147 E CB -0.006 29.689 29.700 -0.009 0.000 0.750 147 E HN 0.199 nan 8.360 nan 0.000 0.458 148 L N 1.010 121.878 121.223 -0.592 0.000 2.095 148 L HA -0.128 4.214 4.340 0.003 0.000 0.204 148 L C 1.954 178.493 176.870 -0.552 0.000 1.080 148 L CA 1.629 55.863 54.840 -1.011 0.000 0.759 148 L CB -0.227 41.130 42.059 -1.171 0.000 0.914 148 L HN 0.003 nan 8.230 nan 0.000 0.439 149 Q N -0.570 119.029 119.800 -0.334 0.000 2.181 149 Q HA -0.178 4.164 4.340 0.003 0.000 0.205 149 Q C 2.211 178.166 176.000 -0.077 0.000 0.980 149 Q CA 1.954 57.697 55.803 -0.102 0.000 0.862 149 Q CB -0.259 28.446 28.738 -0.056 0.000 0.905 149 Q HN 0.759 nan 8.270 nan 0.000 0.429 150 S N 0.204 115.812 115.700 -0.153 0.000 2.428 150 S HA -0.048 4.424 4.470 0.003 0.000 0.230 150 S C 1.612 176.122 174.600 -0.150 0.000 1.014 150 S CA 0.655 58.782 58.200 -0.122 0.000 0.957 150 S CB 0.050 63.175 63.200 -0.123 0.000 0.784 150 S HN 0.219 nan 8.310 nan 0.000 0.499 151 K N -0.577 119.645 120.400 -0.297 0.000 2.262 151 K HA 0.160 4.482 4.320 0.003 0.000 0.200 151 K C 1.716 178.221 176.600 -0.158 0.000 1.049 151 K CA 0.434 56.496 56.287 -0.374 0.000 0.979 151 K CB -0.240 31.697 32.500 -0.939 0.000 0.773 151 K HN 0.338 nan 8.250 nan 0.000 0.474 152 Y N 2.354 122.516 120.300 -0.231 0.000 2.181 152 Y HA -0.123 4.429 4.550 0.003 0.000 0.288 152 Y C -1.224 174.685 175.900 0.016 0.000 1.146 152 Y CA 0.883 58.928 58.100 -0.092 0.000 1.164 152 Y CB -0.821 37.639 38.460 0.001 0.000 0.982 152 Y HN 0.010 nan 8.280 nan 0.000 0.515 153 P HA -0.235 nan 4.420 nan 0.000 0.216 153 P C 1.998 179.268 177.300 -0.049 0.000 1.153 153 P CA 1.790 64.852 63.100 -0.063 0.000 0.858 153 P CB -0.148 31.552 31.700 0.002 0.000 0.789 154 L N -1.579 119.651 121.223 0.012 0.000 2.012 154 L HA -0.185 4.157 4.340 0.003 0.000 0.210 154 L C 2.408 179.309 176.870 0.052 0.000 1.073 154 L CA 1.551 56.448 54.840 0.094 0.000 0.748 154 L CB -0.730 41.443 42.059 0.189 0.000 0.891 154 L HN -0.026 nan 8.230 nan 0.000 0.431 155 L N -1.287 119.897 121.223 -0.065 0.000 2.179 155 L HA -0.186 4.156 4.340 0.003 0.000 0.208 155 L C 2.346 179.247 176.870 0.051 0.000 1.096 155 L CA 0.295 55.158 54.840 0.037 0.000 0.779 155 L CB -0.290 41.805 42.059 0.059 0.000 0.922 155 L HN 0.242 nan 8.230 nan 0.000 0.443 156 L N 0.191 121.221 121.223 -0.321 0.000 2.156 156 L HA -0.136 4.206 4.340 0.003 0.000 0.208 156 L C 2.680 179.556 176.870 0.009 0.000 1.095 156 L CA 1.467 56.159 54.840 -0.247 0.000 0.770 156 L CB -0.552 41.227 42.059 -0.466 0.000 0.914 156 L HN 0.137 nan 8.230 nan 0.000 0.439 157 R N -1.066 119.458 120.500 0.041 0.000 2.073 157 R HA -0.142 4.199 4.340 0.003 0.000 0.234 157 R C 2.160 178.547 176.300 0.144 0.000 1.134 157 R CA 1.768 57.932 56.100 0.107 0.000 0.952 157 R CB -0.315 30.056 30.300 0.119 0.000 0.850 157 R HN 0.399 nan 8.270 nan 0.000 0.433 158 S N 0.025 115.857 115.700 0.219 0.000 2.359 158 S HA -0.148 4.324 4.470 0.003 0.000 0.224 158 S C 1.879 176.507 174.600 0.047 0.000 1.035 158 S CA 1.905 60.233 58.200 0.214 0.000 1.018 158 S CB -0.445 63.051 63.200 0.493 0.000 0.876 158 S HN 0.496 nan 8.310 nan 0.000 0.448 159 T N 2.776 117.317 114.554 -0.023 0.000 2.699 159 T HA -0.052 4.300 4.350 0.003 0.000 0.268 159 T C 1.711 176.455 174.700 0.075 0.000 1.036 159 T CA 1.177 63.204 62.100 -0.123 0.000 1.147 159 T CB -0.427 68.424 68.868 -0.028 0.000 0.862 159 T HN 0.263 nan 8.240 nan 0.000 0.446 160 L N -0.133 121.181 121.223 0.151 0.000 2.095 160 L HA 0.061 4.403 4.340 0.003 0.000 0.204 160 L C 2.404 179.313 176.870 0.064 0.000 1.080 160 L CA 0.454 55.403 54.840 0.183 0.000 0.759 160 L CB -0.481 41.697 42.059 0.199 0.000 0.914 160 L HN 0.189 nan 8.230 nan 0.000 0.439 161 L N -0.346 120.910 121.223 0.055 0.000 2.042 161 L HA -0.199 4.143 4.340 0.003 0.000 0.210 161 L C 2.557 179.461 176.870 0.057 0.000 1.076 161 L CA 1.828 56.683 54.840 0.024 0.000 0.749 161 L CB -0.486 41.618 42.059 0.076 0.000 0.893 161 L HN 0.108 nan 8.230 nan 0.000 0.432 162 S N -0.547 115.202 115.700 0.082 0.000 2.402 162 S HA -0.041 4.431 4.470 0.003 0.000 0.229 162 S C 2.011 176.737 174.600 0.210 0.000 1.021 162 S CA 0.872 59.141 58.200 0.114 0.000 0.974 162 S CB -0.420 62.772 63.200 -0.013 0.000 0.800 162 S HN 0.629 nan 8.310 nan 0.000 0.484 163 A N 1.269 124.175 122.820 0.143 0.000 1.970 163 A HA 0.207 4.529 4.320 0.003 0.000 0.216 163 A C 1.008 178.551 177.584 -0.069 0.000 1.170 163 A CA 0.658 52.696 52.037 0.002 0.000 0.645 163 A CB -0.251 18.803 19.000 0.090 0.000 0.816 163 A HN 0.309 nan 8.150 nan 0.000 0.447 164 M N -0.032 119.511 119.600 -0.095 0.000 2.228 164 M HA 0.145 4.627 4.480 0.003 0.000 0.351 164 M C 1.269 177.518 176.300 -0.085 0.000 1.233 164 M CA 0.075 55.284 55.300 -0.152 0.000 1.129 164 M CB 0.382 32.873 32.600 -0.181 0.000 1.604 164 M HN 0.399 nan 8.290 nan 0.000 0.457 165 R N 1.416 121.860 120.500 -0.094 0.000 2.148 165 R HA 0.029 4.371 4.340 0.003 0.000 0.227 165 R C 0.727 176.997 176.300 -0.049 0.000 1.103 165 R CA 1.496 57.564 56.100 -0.053 0.000 0.983 165 R CB 0.375 30.643 30.300 -0.054 0.000 0.874 165 R HN 0.828 nan 8.270 nan 0.000 0.451 166 A N -0.893 121.867 122.820 -0.101 0.000 3.141 166 A HA 0.526 4.848 4.320 0.003 0.000 0.187 166 A C 0.163 177.580 177.584 -0.277 0.000 1.089 166 A CA 0.019 51.987 52.037 -0.116 0.000 1.284 166 A CB -0.591 18.331 19.000 -0.130 0.000 1.762 166 A HN 0.299 nan 8.150 nan 0.000 0.626 167 G N 0.379 108.882 108.800 -0.495 0.000 2.606 167 G HA2 0.489 4.451 3.960 0.003 0.000 0.252 167 G HA3 0.489 4.451 3.960 0.003 0.000 0.252 167 G C -2.457 172.027 174.900 -0.694 0.000 1.206 167 G CA -0.785 43.623 45.100 -1.153 0.000 0.861 167 G HN 0.433 nan 8.290 nan 0.000 0.561 168 P HA 0.142 nan 4.420 nan 0.000 0.272 168 P C -0.173 177.188 177.300 0.101 0.000 1.230 168 P CA -0.280 62.680 63.100 -0.233 0.000 0.788 168 P CB 1.286 32.877 31.700 -0.182 0.000 0.949 169 V N 3.102 123.063 119.914 0.079 0.000 2.617 169 V HA 0.328 4.450 4.120 0.003 0.000 0.298 169 V C -0.081 176.121 176.094 0.179 0.000 1.048 169 V CA -0.757 61.639 62.300 0.159 0.000 0.964 169 V CB 0.640 32.513 31.823 0.084 0.000 1.004 169 V HN 0.262 nan 8.190 nan 0.000 0.466 170 L N 5.923 127.250 121.223 0.174 0.000 2.325 170 L HA 0.462 4.804 4.340 0.003 0.000 0.278 170 L C -1.003 176.026 176.870 0.264 0.000 1.023 170 L CA -0.764 54.129 54.840 0.089 0.000 0.811 170 L CB 1.562 43.498 42.059 -0.205 0.000 1.249 170 L HN 0.671 nan 8.230 nan 0.000 0.431 171 Y N 2.945 123.350 120.300 0.175 0.000 2.504 171 Y HA 0.411 4.963 4.550 0.003 0.000 0.351 171 Y C -0.535 175.417 175.900 0.087 0.000 0.988 171 Y CA -0.458 57.756 58.100 0.190 0.000 1.239 171 Y CB 0.831 39.461 38.460 0.283 0.000 1.128 171 Y HN 0.240 nan 8.280 nan 0.000 0.525 172 V N 6.833 126.593 119.914 -0.258 0.000 2.326 172 V HA 0.337 4.458 4.120 0.003 0.000 0.281 172 V C -0.511 175.649 176.094 0.110 0.000 1.015 172 V CA -0.823 61.433 62.300 -0.074 0.000 0.823 172 V CB 1.181 32.864 31.823 -0.233 0.000 1.009 172 V HN 0.735 nan 8.190 nan 0.000 0.436 173 E N 3.183 123.626 120.200 0.405 0.000 2.256 173 E HA 0.679 5.031 4.350 0.003 0.000 0.268 173 E C -0.784 176.174 176.600 0.596 0.000 0.877 173 E CA -0.433 56.305 56.400 0.563 0.000 0.757 173 E CB 2.289 32.383 29.700 0.657 0.000 1.183 173 E HN 0.793 nan 8.360 nan 0.000 0.418 174 T N 0.643 115.486 114.554 0.481 0.000 2.907 174 T HA 0.787 5.139 4.350 0.003 0.000 0.292 174 T C -0.939 174.006 174.700 0.409 0.000 1.043 174 T CA -0.842 61.443 62.100 0.309 0.000 1.003 174 T CB 0.790 69.763 68.868 0.175 0.000 1.084 174 T HN 0.553 nan 8.240 nan 0.000 0.483 175 W N -0.186 121.188 121.300 0.123 0.000 3.118 175 W HA 0.692 5.353 4.660 0.002 0.000 0.328 175 W C -3.464 173.102 176.519 0.078 0.000 1.239 175 W CA -2.832 54.558 57.345 0.075 0.000 1.176 175 W CB -0.125 29.370 29.460 0.059 0.000 1.433 175 W HN 0.510 nan 8.180 nan 0.000 0.562 176 P HA 0.068 nan 4.420 nan 0.000 0.263 176 P C -0.344 177.019 177.300 0.106 0.000 1.195 176 P CA 0.713 63.880 63.100 0.112 0.000 0.762 176 P CB 0.410 32.181 31.700 0.119 0.000 0.799 177 N N 0.881 119.593 118.700 0.021 0.000 2.776 177 N HA -0.196 4.546 4.740 0.003 0.000 0.249 177 N C 0.862 176.352 175.510 -0.033 0.000 1.111 177 N CA 1.070 54.139 53.050 0.030 0.000 0.711 177 N CB -1.421 37.128 38.487 0.103 0.000 1.065 177 N HN 0.498 nan 8.380 nan 0.000 0.556 178 M N -2.150 117.248 119.600 -0.337 0.000 2.065 178 M HA -0.097 4.385 4.480 0.003 0.000 0.259 178 M C 0.600 176.793 176.300 -0.180 0.000 1.069 178 M CA 1.628 56.492 55.300 -0.727 0.000 1.110 178 M CB -0.375 31.305 32.600 -1.532 0.000 1.328 178 M HN 0.109 nan 8.290 nan 0.000 0.405 179 I N 2.526 123.028 120.570 -0.114 0.000 2.291 179 I HA 0.262 4.434 4.170 0.003 0.000 0.292 179 I C -0.127 176.069 176.117 0.132 0.000 1.064 179 I CA -0.436 60.891 61.300 0.044 0.000 1.269 179 I CB 0.281 38.230 38.000 -0.085 0.000 1.418 179 I HN 0.443 nan 8.210 nan 0.000 0.485 180 S N 3.774 119.586 115.700 0.187 0.000 2.595 180 S HA 0.825 5.297 4.470 0.003 0.000 0.270 180 S C -0.072 174.638 174.600 0.183 0.000 1.145 180 S CA -0.207 58.099 58.200 0.177 0.000 0.825 180 S CB 1.380 64.664 63.200 0.139 0.000 1.107 180 S HN 1.159 nan 8.310 nan 0.000 0.461 181 G N 2.564 111.456 108.800 0.154 0.000 2.556 181 G HA2 -0.312 3.650 3.960 0.003 0.000 0.283 181 G HA3 -0.312 3.650 3.960 0.003 0.000 0.283 181 G C 0.670 175.660 174.900 0.150 0.000 1.177 181 G CA 0.535 45.715 45.100 0.133 0.000 0.978 181 G HN 0.942 nan 8.290 nan 0.000 0.554 182 R N -0.636 119.946 120.500 0.136 0.000 2.105 182 R HA -0.058 4.284 4.340 0.003 0.000 0.239 182 R C 2.766 179.193 176.300 0.210 0.000 1.135 182 R CA 1.868 58.053 56.100 0.142 0.000 0.967 182 R CB -0.489 29.869 30.300 0.098 0.000 0.861 182 R HN 0.423 nan 8.270 nan 0.000 0.442 183 L N 0.559 121.925 121.223 0.238 0.000 2.027 183 L HA -0.067 4.275 4.340 0.003 0.000 0.206 183 L C 2.226 179.376 176.870 0.467 0.000 1.074 183 L CA 1.979 57.026 54.840 0.345 0.000 0.745 183 L CB -0.805 41.464 42.059 0.351 0.000 0.898 183 L HN 0.102 nan 8.230 nan 0.000 0.433 184 A N -0.976 122.062 122.820 0.362 0.000 1.940 184 A HA -0.233 4.088 4.320 0.003 0.000 0.219 184 A C 2.002 179.762 177.584 0.292 0.000 1.176 184 A CA 1.993 54.240 52.037 0.350 0.000 0.631 184 A CB -0.754 18.432 19.000 0.310 0.000 0.814 184 A HN 0.529 nan 8.150 nan 0.000 0.446 185 D N -1.950 118.593 120.400 0.238 0.000 2.149 185 D HA -0.107 4.535 4.640 0.003 0.000 0.201 185 D C 1.510 177.900 176.300 0.151 0.000 0.972 185 D CA 0.904 55.005 54.000 0.169 0.000 0.835 185 D CB -0.352 40.535 40.800 0.145 0.000 0.966 185 D HN 0.725 nan 8.370 nan 0.000 0.476 186 W N 0.830 122.147 121.300 0.028 0.000 2.354 186 W HA -0.192 4.470 4.660 0.002 0.000 0.315 186 W C 1.879 178.314 176.519 -0.140 0.000 1.206 186 W CA 1.190 58.497 57.345 -0.063 0.000 1.290 186 W CB -0.827 28.562 29.460 -0.118 0.000 1.152 186 W HN -0.160 nan 8.180 nan 0.000 0.489 187 F N 0.241 119.984 119.950 -0.344 0.000 2.091 187 F HA -0.367 4.161 4.527 0.003 0.000 0.299 187 F C 2.644 178.088 175.800 -0.592 0.000 1.103 187 F CA 2.233 59.742 58.000 -0.818 0.000 1.228 187 F CB -1.214 37.041 39.000 -1.242 0.000 0.984 187 F HN -0.163 nan 8.300 nan 0.000 0.477 188 M N 0.269 119.873 119.600 0.008 0.000 2.089 188 M HA -0.248 4.234 4.480 0.003 0.000 0.257 188 M C 2.610 178.917 176.300 0.011 0.000 1.071 188 M CA 2.277 57.665 55.300 0.146 0.000 1.096 188 M CB -1.560 31.087 32.600 0.078 0.000 1.330 188 M HN 0.301 nan 8.290 nan 0.000 0.403 189 S N -0.452 115.184 115.700 -0.106 0.000 2.440 189 S HA -0.157 4.315 4.470 0.003 0.000 0.238 189 S C 1.460 175.958 174.600 -0.170 0.000 1.010 189 S CA 0.897 59.023 58.200 -0.123 0.000 0.972 189 S CB -0.361 62.758 63.200 -0.134 0.000 0.774 189 S HN 0.511 nan 8.310 nan 0.000 0.501 190 Q N -0.060 119.562 119.800 -0.296 0.000 2.247 190 Q HA 0.280 4.621 4.340 0.003 0.000 0.204 190 Q C -0.418 175.524 176.000 -0.097 0.000 0.872 190 Q CA -0.323 55.307 55.803 -0.287 0.000 0.951 190 Q CB -0.294 28.080 28.738 -0.606 0.000 1.099 190 Q HN 0.812 nan 8.270 nan 0.000 0.501 191 Y N 0.904 121.152 120.300 -0.085 0.000 2.805 191 Y HA 0.117 4.669 4.550 0.003 0.000 0.331 191 Y C 1.469 177.347 175.900 -0.037 0.000 1.241 191 Y CA 1.778 59.876 58.100 -0.002 0.000 1.546 191 Y CB 0.301 38.810 38.460 0.081 0.000 1.248 191 Y HN 0.469 nan 8.280 nan 0.000 0.559 192 G N 3.418 111.865 108.800 -0.589 0.000 2.253 192 G HA2 -0.350 3.611 3.960 0.003 0.000 0.251 192 G HA3 -0.350 3.611 3.960 0.003 0.000 0.251 192 G C 0.153 174.902 174.900 -0.251 0.000 0.998 192 G CA 0.157 44.990 45.100 -0.446 0.000 0.621 192 G HN 0.676 nan 8.290 nan 0.000 0.524 193 N N 1.164 119.772 118.700 -0.154 0.000 2.415 193 N HA 0.278 5.020 4.740 0.003 0.000 0.248 193 N C 0.293 175.808 175.510 0.009 0.000 1.271 193 N CA 0.024 53.040 53.050 -0.057 0.000 0.913 193 N CB 0.309 38.772 38.487 -0.041 0.000 1.129 193 N HN 0.610 nan 8.380 nan 0.000 0.444 194 N N 0.725 119.463 118.700 0.063 0.000 2.509 194 N HA 0.019 4.761 4.740 0.003 0.000 0.287 194 N C 0.697 176.329 175.510 0.204 0.000 1.121 194 N CA -0.347 52.794 53.050 0.151 0.000 0.977 194 N CB 0.667 39.215 38.487 0.101 0.000 1.167 194 N HN 0.384 nan 8.380 nan 0.000 0.476 195 F N 3.864 123.871 119.950 0.095 0.000 2.069 195 F HA -0.202 4.327 4.527 0.003 0.000 0.298 195 F C 1.928 177.639 175.800 -0.147 0.000 1.113 195 F CA 1.489 59.408 58.000 -0.135 0.000 1.214 195 F CB -0.481 38.196 39.000 -0.539 0.000 0.978 195 F HN 0.343 nan 8.300 nan 0.000 0.474 196 V N 0.744 120.503 119.914 -0.258 0.000 2.332 196 V HA -0.341 3.780 4.120 0.003 0.000 0.248 196 V C 2.151 178.110 176.094 -0.227 0.000 1.055 196 V CA 2.290 64.401 62.300 -0.314 0.000 1.038 196 V CB -0.859 30.910 31.823 -0.090 0.000 0.651 196 V HN 0.312 nan 8.190 nan 0.000 0.450 197 D N -0.569 119.766 120.400 -0.109 0.000 2.178 197 D HA -0.155 4.487 4.640 0.003 0.000 0.201 197 D C 2.150 178.400 176.300 -0.083 0.000 0.980 197 D CA 1.359 55.317 54.000 -0.071 0.000 0.842 197 D CB -0.217 40.570 40.800 -0.021 0.000 0.948 197 D HN 0.391 nan 8.370 nan 0.000 0.472 198 M N -0.244 119.296 119.600 -0.100 0.000 2.099 198 M HA -0.133 4.349 4.480 0.003 0.000 0.262 198 M C 2.389 178.634 176.300 -0.092 0.000 1.067 198 M CA 0.928 56.198 55.300 -0.050 0.000 1.124 198 M CB -0.118 32.496 32.600 0.024 0.000 1.353 198 M HN 0.080 nan 8.290 nan 0.000 0.410 199 C N 0.227 119.351 119.300 -0.292 0.000 2.413 199 C HA -0.130 4.332 4.460 0.003 0.000 0.277 199 C C 3.012 177.886 174.990 -0.192 0.000 1.265 199 C CA 0.988 59.819 59.018 -0.312 0.000 1.752 199 C CB -1.467 25.942 27.740 -0.552 0.000 1.998 199 C HN 0.642 nan 8.230 nan 0.000 0.489 200 A N 0.484 123.207 122.820 -0.162 0.000 1.898 200 A HA -0.166 4.156 4.320 0.003 0.000 0.216 200 A C 2.252 179.786 177.584 -0.083 0.000 1.181 200 A CA 1.361 53.335 52.037 -0.105 0.000 0.620 200 A CB -0.506 18.446 19.000 -0.080 0.000 0.819 200 A HN 0.650 nan 8.150 nan 0.000 0.442 201 R N -0.643 119.819 120.500 -0.064 0.000 2.070 201 R HA -0.047 4.295 4.340 0.003 0.000 0.233 201 R C 2.031 178.267 176.300 -0.106 0.000 1.137 201 R CA 1.520 57.590 56.100 -0.050 0.000 0.945 201 R CB -0.552 29.755 30.300 0.011 0.000 0.845 201 R HN 0.497 nan 8.270 nan 0.000 0.430 202 L N 0.212 121.368 121.223 -0.111 0.000 2.261 202 L HA -0.192 4.150 4.340 0.003 0.000 0.216 202 L C 2.065 178.796 176.870 -0.232 0.000 1.114 202 L CA 1.226 55.939 54.840 -0.212 0.000 0.777 202 L CB -0.435 41.521 42.059 -0.173 0.000 0.910 202 L HN 0.337 nan 8.230 nan 0.000 0.440 203 T N -1.624 112.834 114.554 -0.160 0.000 2.851 203 T HA -0.193 4.159 4.350 0.003 0.000 0.262 203 T C 1.729 176.352 174.700 -0.130 0.000 1.043 203 T CA 1.177 63.200 62.100 -0.128 0.000 1.140 203 T CB -0.077 68.742 68.868 -0.083 0.000 0.872 203 T HN 0.257 nan 8.240 nan 0.000 0.446 204 Q N 1.273 121.001 119.800 -0.120 0.000 2.435 204 Q HA 0.127 4.469 4.340 0.003 0.000 0.207 204 Q C 2.022 177.930 176.000 -0.153 0.000 0.956 204 Q CA 1.080 56.821 55.803 -0.102 0.000 0.917 204 Q CB -0.339 28.360 28.738 -0.065 0.000 0.997 204 Q HN 0.276 nan 8.270 nan 0.000 0.497 205 S N -0.666 114.874 115.700 -0.266 0.000 2.336 205 S HA -0.057 4.415 4.470 0.003 0.000 0.216 205 S C 1.240 175.536 174.600 -0.507 0.000 1.032 205 S CA 0.988 58.918 58.200 -0.451 0.000 0.973 205 S CB -0.328 62.414 63.200 -0.762 0.000 0.888 205 S HN 0.624 nan 8.310 nan 0.000 0.455 206 C N 2.502 121.486 119.300 -0.528 0.000 2.458 206 C HA 0.218 4.680 4.460 0.003 0.000 0.343 206 C C 2.474 177.400 174.990 -0.107 0.000 1.384 206 C CA -0.249 58.620 59.018 -0.248 0.000 1.555 206 C CB -2.441 25.198 27.740 -0.167 0.000 1.599 206 C HN 0.537 nan 8.230 nan 0.000 0.600 207 S N 2.448 118.086 115.700 -0.103 0.000 2.368 207 S HA -0.122 4.350 4.470 0.003 0.000 0.224 207 S C 1.846 176.432 174.600 -0.023 0.000 1.029 207 S CA 1.981 60.150 58.200 -0.052 0.000 0.988 207 S CB -0.137 63.035 63.200 -0.047 0.000 0.838 207 S HN 0.872 nan 8.310 nan 0.000 0.462 208 N N 1.221 119.914 118.700 -0.011 0.000 2.046 208 N HA -0.027 4.715 4.740 0.003 0.000 0.190 208 N C 0.629 176.134 175.510 -0.008 0.000 1.085 208 N CA 1.343 54.391 53.050 -0.004 0.000 0.876 208 N CB -0.275 38.218 38.487 0.010 0.000 1.052 208 N HN 0.425 nan 8.380 nan 0.000 0.432 209 M N -2.134 117.472 119.600 0.010 0.000 3.498 209 M HA 0.056 4.538 4.480 0.003 0.000 0.312 209 M C -3.076 173.229 176.300 0.009 0.000 0.837 209 M CA -0.442 54.865 55.300 0.011 0.000 0.964 209 M CB -0.524 32.069 32.600 -0.012 0.000 3.494 209 M HN 0.233 nan 8.290 nan 0.000 0.425 210 P HA 0.543 nan 4.420 nan 0.000 0.273 210 P C -1.030 176.281 177.300 0.018 0.000 1.531 210 P CA -0.272 62.831 63.100 0.004 0.000 1.027 210 P CB 0.927 32.621 31.700 -0.011 0.000 1.387 211 V N 3.953 123.875 119.914 0.014 0.000 2.326 211 V HA 0.213 4.335 4.120 0.003 0.000 0.281 211 V C 0.209 176.286 176.094 -0.027 0.000 1.015 211 V CA -0.549 61.760 62.300 0.015 0.000 0.823 211 V CB 1.381 33.228 31.823 0.039 0.000 1.009 211 V HN 0.386 nan 8.190 nan 0.000 0.436 212 E N 5.647 125.811 120.200 -0.059 0.000 2.216 212 E HA 0.392 4.744 4.350 0.003 0.000 0.279 212 E C -2.585 173.964 176.600 -0.085 0.000 0.997 212 E CA -2.262 54.095 56.400 -0.073 0.000 0.817 212 E CB 1.535 31.183 29.700 -0.086 0.000 1.096 212 E HN 0.339 nan 8.360 nan 0.000 0.393 213 P HA -0.069 nan 4.420 nan 0.000 0.265 213 P C -0.491 176.735 177.300 -0.122 0.000 1.187 213 P CA 0.095 63.129 63.100 -0.111 0.000 0.766 213 P CB 0.084 31.718 31.700 -0.109 0.000 0.820 214 D N 0.130 120.441 120.400 -0.148 0.000 2.855 214 D HA -0.217 4.425 4.640 0.003 0.000 0.218 214 D C 0.825 177.051 176.300 -0.123 0.000 1.201 214 D CA 1.105 55.012 54.000 -0.156 0.000 0.600 214 D CB -1.673 38.995 40.800 -0.220 0.000 1.027 214 D HN 0.454 nan 8.370 nan 0.000 0.405 215 G N -0.510 108.219 108.800 -0.119 0.000 2.485 215 G HA2 0.095 4.057 3.960 0.003 0.000 0.260 215 G HA3 0.095 4.057 3.960 0.003 0.000 0.260 215 G C 1.014 175.826 174.900 -0.146 0.000 1.459 215 G CA -0.193 44.826 45.100 -0.136 0.000 1.060 215 G HN 0.182 nan 8.290 nan 0.000 0.546 216 N N -1.181 117.381 118.700 -0.231 0.000 2.081 216 N HA -0.088 4.654 4.740 0.003 0.000 0.191 216 N C 2.115 177.511 175.510 -0.189 0.000 1.053 216 N CA 1.158 54.061 53.050 -0.245 0.000 0.846 216 N CB -0.552 37.723 38.487 -0.353 0.000 1.032 216 N HN 0.445 nan 8.380 nan 0.000 0.431 217 Y N 1.581 121.763 120.300 -0.196 0.000 2.193 217 Y HA -0.186 4.365 4.550 0.003 0.000 0.285 217 Y C 2.274 178.055 175.900 -0.198 0.000 1.166 217 Y CA 0.918 58.871 58.100 -0.245 0.000 1.181 217 Y CB -1.056 37.292 38.460 -0.188 0.000 0.976 217 Y HN 0.223 nan 8.280 nan 0.000 0.520 218 D N -0.606 119.794 120.400 0.000 0.000 2.144 218 D HA -0.138 4.504 4.640 0.003 0.000 0.200 218 D C 1.910 178.209 176.300 -0.001 0.000 0.978 218 D CA 1.273 55.256 54.000 -0.028 0.000 0.833 218 D CB -0.049 40.710 40.800 -0.068 0.000 0.961 218 D HN 0.383 nan 8.370 nan 0.000 0.470 219 Q N -0.531 119.277 119.800 0.013 0.000 2.172 219 Q HA -0.104 4.237 4.340 0.003 0.000 0.200 219 Q C 2.307 178.445 176.000 0.231 0.000 0.964 219 Q CA 0.771 56.669 55.803 0.158 0.000 0.855 219 Q CB 0.008 28.846 28.738 0.167 0.000 0.918 219 Q HN 0.482 nan 8.270 nan 0.000 0.444 220 Q N 0.087 119.885 119.800 -0.005 0.000 2.096 220 Q HA -0.163 4.178 4.340 0.003 0.000 0.204 220 Q C 2.037 178.015 176.000 -0.037 0.000 0.982 220 Q CA 1.433 57.099 55.803 -0.228 0.000 0.850 220 Q CB -0.063 28.180 28.738 -0.825 0.000 0.901 220 Q HN 0.422 nan 8.270 nan 0.000 0.422 221 M N -0.379 119.218 119.600 -0.007 0.000 2.156 221 M HA -0.112 4.370 4.480 0.003 0.000 0.264 221 M C 2.135 178.561 176.300 0.210 0.000 1.067 221 M CA 1.336 56.677 55.300 0.068 0.000 1.131 221 M CB -0.131 32.471 32.600 0.004 0.000 1.368 221 M HN 0.080 nan 8.290 nan 0.000 0.416 222 R N 0.210 120.869 120.500 0.265 0.000 2.096 222 R HA -0.065 4.276 4.340 0.003 0.000 0.235 222 R C 2.335 178.944 176.300 0.515 0.000 1.127 222 R CA 1.441 57.796 56.100 0.424 0.000 0.968 222 R CB -0.437 30.153 30.300 0.484 0.000 0.861 222 R HN 0.362 nan 8.270 nan 0.000 0.440 223 A N 1.243 124.384 122.820 0.535 0.000 1.872 223 A HA -0.137 4.185 4.320 0.003 0.000 0.214 223 A C 2.054 179.952 177.584 0.524 0.000 1.187 223 A CA 0.847 53.142 52.037 0.430 0.000 0.614 223 A CB -0.530 18.762 19.000 0.488 0.000 0.826 223 A HN 0.216 nan 8.150 nan 0.000 0.442 224 L N 0.364 121.993 121.223 0.676 0.000 2.021 224 L HA -0.210 4.132 4.340 0.003 0.000 0.215 224 L C 2.252 179.480 176.870 0.597 0.000 1.074 224 L CA 2.019 57.298 54.840 0.731 0.000 0.760 224 L CB -0.617 41.786 42.059 0.574 0.000 0.889 224 L HN 0.468 nan 8.230 nan 0.000 0.433 225 I N -1.497 119.337 120.570 0.440 0.000 2.127 225 I HA -0.340 3.832 4.170 0.003 0.000 0.241 225 I C 2.595 178.889 176.117 0.295 0.000 1.075 225 I CA 1.664 63.178 61.300 0.358 0.000 1.334 225 I CB -0.580 37.577 38.000 0.261 0.000 1.040 225 I HN 0.249 nan 8.210 nan 0.000 0.405 226 S N 0.494 116.354 115.700 0.267 0.000 2.355 226 S HA -0.150 4.322 4.470 0.003 0.000 0.222 226 S C 1.900 176.571 174.600 0.118 0.000 1.031 226 S CA 1.256 59.557 58.200 0.167 0.000 0.993 226 S CB -0.317 63.011 63.200 0.212 0.000 0.859 226 S HN 0.296 nan 8.310 nan 0.000 0.453 227 L N 0.478 121.827 121.223 0.210 0.000 2.046 227 L HA -0.037 4.305 4.340 0.003 0.000 0.208 227 L C 1.859 178.888 176.870 0.265 0.000 1.077 227 L CA 1.913 56.885 54.840 0.219 0.000 0.747 227 L CB -0.884 41.328 42.059 0.256 0.000 0.896 227 L HN 0.610 nan 8.230 nan 0.000 0.432 228 W N -0.265 121.047 121.300 0.021 0.000 2.355 228 W HA -0.242 4.419 4.660 0.003 0.000 0.309 228 W C 2.297 178.514 176.519 -0.502 0.000 1.206 228 W CA 1.929 58.962 57.345 -0.519 0.000 1.284 228 W CB -0.454 28.108 29.460 -1.496 0.000 1.145 228 W HN 0.250 nan 8.180 nan 0.000 0.502 229 L N 0.812 121.688 121.223 -0.578 0.000 2.083 229 L HA -0.149 4.193 4.340 0.003 0.000 0.209 229 L C 2.316 178.861 176.870 -0.542 0.000 1.083 229 L CA 1.965 56.307 54.840 -0.830 0.000 0.752 229 L CB -0.986 40.819 42.059 -0.424 0.000 0.899 229 L HN 0.129 nan 8.230 nan 0.000 0.433 230 L N -1.485 119.549 121.223 -0.316 0.000 2.093 230 L HA -0.171 4.171 4.340 0.003 0.000 0.208 230 L C 2.455 179.226 176.870 -0.166 0.000 1.085 230 L CA 1.219 55.943 54.840 -0.195 0.000 0.755 230 L CB -0.735 41.273 42.059 -0.086 0.000 0.904 230 L HN 0.214 nan 8.230 nan 0.000 0.435 231 S N -0.906 114.684 115.700 -0.185 0.000 2.356 231 S HA -0.244 4.228 4.470 0.003 0.000 0.223 231 S C 1.903 176.306 174.600 -0.328 0.000 1.032 231 S CA 1.244 59.382 58.200 -0.103 0.000 1.005 231 S CB -0.530 62.674 63.200 0.007 0.000 0.867 231 S HN 0.354 nan 8.310 nan 0.000 0.449 232 Y N 2.784 122.412 120.300 -1.119 0.000 2.139 232 Y HA -0.214 4.338 4.550 0.003 0.000 0.282 232 Y C 1.984 177.605 175.900 -0.465 0.000 1.179 232 Y CA 1.792 59.214 58.100 -1.130 0.000 1.161 232 Y CB -0.437 37.035 38.460 -1.647 0.000 0.970 232 Y HN 0.401 nan 8.280 nan 0.000 0.511 233 I N -3.415 116.978 120.570 -0.294 0.000 3.251 233 I HA 0.289 4.461 4.170 0.003 0.000 0.277 233 I C 1.815 177.812 176.117 -0.200 0.000 1.268 233 I CA 1.003 62.162 61.300 -0.234 0.000 1.449 233 I CB -0.309 37.592 38.000 -0.166 0.000 1.083 233 I HN 0.262 nan 8.210 nan 0.000 0.464 234 G N 1.606 110.343 108.800 -0.105 0.000 2.213 234 G HA2 -0.324 3.637 3.960 0.003 0.000 0.236 234 G HA3 -0.324 3.637 3.960 0.003 0.000 0.236 234 G C 0.933 175.881 174.900 0.080 0.000 0.991 234 G CA 0.570 45.681 45.100 0.018 0.000 0.629 234 G HN 0.693 nan 8.290 nan 0.000 0.517 235 V N -1.573 118.341 119.914 -0.001 0.000 2.809 235 V HA 0.415 4.537 4.120 0.003 0.000 0.256 235 V C 1.256 177.364 176.094 0.023 0.000 1.080 235 V CA 1.244 63.544 62.300 0.000 0.000 1.102 235 V CB -0.025 31.773 31.823 -0.040 0.000 0.705 235 V HN 0.568 nan 8.190 nan 0.000 0.475 236 V N 3.263 123.206 119.914 0.048 0.000 2.417 236 V HA 0.663 4.785 4.120 0.003 0.000 0.291 236 V C -0.257 175.922 176.094 0.142 0.000 1.024 236 V CA 0.177 62.519 62.300 0.070 0.000 0.861 236 V CB 1.122 32.989 31.823 0.073 0.000 0.985 236 V HN 0.982 nan 8.190 nan 0.000 0.436 237 N N 2.494 121.211 118.700 0.027 0.000 3.449 237 N HA 0.178 4.920 4.740 0.003 0.000 0.312 237 N C 0.477 175.580 175.510 -0.678 0.000 1.557 237 N CA -0.685 52.306 53.050 -0.099 0.000 0.864 237 N CB 0.797 39.298 38.487 0.023 0.000 1.799 237 N HN 0.276 nan 8.380 nan 0.000 0.554 238 Q N -1.044 118.213 119.800 -0.906 0.000 2.181 238 Q HA -0.134 4.208 4.340 0.003 0.000 0.205 238 Q C 0.827 176.477 176.000 -0.583 0.000 0.980 238 Q CA 2.426 57.560 55.803 -1.115 0.000 0.862 238 Q CB -0.225 28.169 28.738 -0.573 0.000 0.905 238 Q HN 0.800 nan 8.270 nan 0.000 0.429 239 T N -3.222 111.116 114.554 -0.361 0.000 3.069 239 T HA 0.150 4.502 4.350 0.003 0.000 0.252 239 T C 0.084 174.688 174.700 -0.161 0.000 1.053 239 T CA 0.097 62.069 62.100 -0.214 0.000 0.964 239 T CB 0.240 69.024 68.868 -0.140 0.000 1.005 239 T HN 0.144 nan 8.240 nan 0.000 0.532 240 N N 1.841 120.438 118.700 -0.172 0.000 2.732 240 N HA 0.226 4.968 4.740 0.003 0.000 0.235 240 N C -0.447 175.020 175.510 -0.071 0.000 1.466 240 N CA -0.169 52.825 53.050 -0.093 0.000 0.751 240 N CB 1.149 39.604 38.487 -0.052 0.000 1.317 240 N HN 0.447 nan 8.380 nan 0.000 0.525 241 T N -1.213 113.296 114.554 -0.076 0.000 2.824 241 T HA 0.582 4.933 4.350 0.003 0.000 0.277 241 T C 0.438 175.147 174.700 0.016 0.000 0.975 241 T CA -0.622 61.474 62.100 -0.008 0.000 0.966 241 T CB 0.882 69.742 68.868 -0.015 0.000 1.054 241 T HN 0.160 nan 8.240 nan 0.000 0.533 242 I N 1.672 122.278 120.570 0.059 0.000 2.359 242 I HA 0.255 4.427 4.170 0.003 0.000 0.284 242 I C 0.327 176.502 176.117 0.096 0.000 1.018 242 I CA -0.782 60.541 61.300 0.038 0.000 1.173 242 I CB 1.164 39.161 38.000 -0.005 0.000 1.326 242 I HN 0.909 nan 8.210 nan 0.000 0.462 243 S N 4.379 120.122 115.700 0.072 0.000 3.533 243 S HA -0.242 4.229 4.470 0.003 0.000 0.347 243 S C 1.269 175.932 174.600 0.105 0.000 1.101 243 S CA 0.959 59.232 58.200 0.120 0.000 1.009 243 S CB -1.249 62.069 63.200 0.197 0.000 0.916 243 S HN 1.320 nan 8.310 nan 0.000 0.496 244 G N -1.177 107.603 108.800 -0.035 0.000 2.234 244 G HA2 -0.267 3.695 3.960 0.003 0.000 0.235 244 G HA3 -0.267 3.695 3.960 0.003 0.000 0.235 244 G C -0.079 174.677 174.900 -0.239 0.000 0.997 244 G CA 0.010 44.921 45.100 -0.315 0.000 0.623 244 G HN 0.614 nan 8.290 nan 0.000 0.514 245 F N 0.926 120.988 119.950 0.186 0.000 2.397 245 F HA 0.760 5.289 4.527 0.003 0.000 0.331 245 F C 0.474 176.361 175.800 0.145 0.000 1.090 245 F CA -0.507 57.563 58.000 0.118 0.000 1.065 245 F CB 1.176 40.101 39.000 -0.126 0.000 1.184 245 F HN 0.380 nan 8.300 nan 0.000 0.499 246 Y N -0.521 119.835 120.300 0.094 0.000 2.656 246 Y HA 0.663 5.215 4.550 0.003 0.000 0.334 246 Y C -2.125 173.757 175.900 -0.030 0.000 1.179 246 Y CA -2.712 55.423 58.100 0.059 0.000 1.050 246 Y CB 0.619 39.138 38.460 0.098 0.000 1.308 246 Y HN 0.377 nan 8.280 nan 0.000 0.456 247 F N 1.427 121.507 119.950 0.216 0.000 2.421 247 F HA 0.660 5.190 4.527 0.004 0.000 0.337 247 F C 0.529 176.628 175.800 0.498 0.000 1.105 247 F CA -0.370 57.773 58.000 0.239 0.000 1.049 247 F CB 2.056 41.248 39.000 0.320 0.000 1.139 247 F HN 0.604 nan 8.300 nan 0.000 0.479 248 S N 1.805 117.830 115.700 0.541 0.000 2.536 248 S HA 0.654 5.125 4.470 0.003 0.000 0.298 248 S C -0.973 173.776 174.600 0.248 0.000 1.083 248 S CA -0.488 58.009 58.200 0.495 0.000 0.995 248 S CB 1.523 65.003 63.200 0.467 0.000 1.058 248 S HN 0.560 nan 8.310 nan 0.000 0.488 249 S N 2.524 118.145 115.700 -0.133 0.000 2.594 249 S HA 0.398 4.869 4.470 0.003 0.000 0.296 249 S C 0.599 175.067 174.600 -0.220 0.000 1.124 249 S CA -0.671 57.287 58.200 -0.403 0.000 1.011 249 S CB 1.062 63.529 63.200 -1.221 0.000 1.016 249 S HN 0.762 nan 8.310 nan 0.000 0.485 250 K N 1.417 121.741 120.400 -0.126 0.000 2.059 250 K HA -0.088 4.234 4.320 0.003 0.000 0.212 250 K C 1.066 177.640 176.600 -0.044 0.000 1.050 250 K CA 1.926 58.166 56.287 -0.078 0.000 0.927 250 K CB -0.216 32.258 32.500 -0.043 0.000 0.714 250 K HN 0.796 nan 8.250 nan 0.000 0.447 251 T N -1.571 112.945 114.554 -0.064 0.000 2.950 251 T HA 0.617 4.969 4.350 0.003 0.000 0.288 251 T C -0.785 173.903 174.700 -0.021 0.000 1.035 251 T CA -1.104 60.983 62.100 -0.021 0.000 1.028 251 T CB 2.075 70.903 68.868 -0.066 0.000 1.109 251 T HN -0.087 nan 8.240 nan 0.000 0.514 252 R N -0.390 120.115 120.500 0.009 0.000 2.538 252 R HA 0.608 4.950 4.340 0.003 0.000 0.292 252 R C 0.652 176.910 176.300 -0.070 0.000 1.008 252 R CA 0.487 56.556 56.100 -0.052 0.000 0.896 252 R CB 0.900 31.104 30.300 -0.159 0.000 1.187 252 R HN 1.423 nan 8.270 nan 0.000 0.440 253 G N 2.417 111.185 108.800 -0.054 0.000 2.157 253 G HA2 -0.279 3.683 3.960 0.003 0.000 0.239 253 G HA3 -0.279 3.683 3.960 0.003 0.000 0.239 253 G C -0.253 174.612 174.900 -0.058 0.000 0.982 253 G CA 0.598 45.691 45.100 -0.012 0.000 0.650 253 G HN 0.764 nan 8.290 nan 0.000 0.527 254 Q N -1.456 118.180 119.800 -0.274 0.000 2.668 254 Q HA 0.836 5.178 4.340 0.003 0.000 0.298 254 Q C 1.531 176.904 176.000 -1.044 0.000 1.071 254 Q CA 0.205 55.581 55.803 -0.713 0.000 0.789 254 Q CB 1.034 29.584 28.738 -0.313 0.000 1.497 254 Q HN 0.959 nan 8.270 nan 0.000 0.460 255 A N 0.686 122.670 122.820 -1.392 0.000 1.903 255 A HA -0.196 4.126 4.320 0.003 0.000 0.219 255 A C 1.865 179.281 177.584 -0.280 0.000 1.191 255 A CA 1.976 53.600 52.037 -0.689 0.000 0.638 255 A CB -1.104 17.784 19.000 -0.187 0.000 0.823 255 A HN 0.671 nan 8.150 nan 0.000 0.451 256 L N -0.341 120.750 121.223 -0.221 0.000 2.478 256 L HA -0.032 4.310 4.340 0.003 0.000 0.223 256 L C -0.131 176.679 176.870 -0.101 0.000 1.140 256 L CA -0.307 54.467 54.840 -0.110 0.000 0.842 256 L CB -0.751 41.260 42.059 -0.080 0.000 0.953 256 L HN 0.225 nan 8.230 nan 0.000 0.452 257 D N 0.888 121.208 120.400 -0.134 0.000 2.629 257 D HA 0.029 4.671 4.640 0.003 0.000 0.228 257 D C 0.373 176.624 176.300 -0.082 0.000 1.127 257 D CA 0.801 54.716 54.000 -0.141 0.000 0.855 257 D CB 0.457 41.230 40.800 -0.045 0.000 1.180 257 D HN 0.014 nan 8.370 nan 0.000 0.484 258 S N 2.051 117.634 115.700 -0.195 0.000 2.550 258 S HA 0.308 4.780 4.470 0.003 0.000 0.274 258 S C -1.918 172.657 174.600 -0.040 0.000 1.110 258 S CA -0.888 57.299 58.200 -0.022 0.000 1.013 258 S CB -0.079 63.133 63.200 0.020 0.000 1.152 258 S HN 0.391 nan 8.310 nan 0.000 0.450 259 W N 3.597 125.044 121.300 0.245 0.000 2.316 259 W HA 0.497 5.158 4.660 0.003 0.000 0.308 259 W C 0.421 177.134 176.519 0.323 0.000 1.106 259 W CA -0.416 57.113 57.345 0.306 0.000 1.262 259 W CB 1.674 31.340 29.460 0.342 0.000 1.233 259 W HN 0.488 nan 8.180 nan 0.000 0.447 260 T N 4.302 119.090 114.554 0.390 0.000 2.859 260 T HA 0.329 4.681 4.350 0.003 0.000 0.281 260 T C -0.753 173.799 174.700 -0.248 0.000 1.005 260 T CA -0.738 61.366 62.100 0.006 0.000 1.025 260 T CB 1.142 69.762 68.868 -0.415 0.000 0.977 260 T HN 0.164 nan 8.240 nan 0.000 0.458 261 L N 4.243 125.211 121.223 -0.425 0.000 2.369 261 L HA 0.456 4.798 4.340 0.003 0.000 0.279 261 L C -1.281 174.993 176.870 -0.993 0.000 1.108 261 L CA 0.280 54.630 54.840 -0.818 0.000 0.852 261 L CB -0.668 41.054 42.059 -0.562 0.000 1.169 261 L HN 0.444 nan 8.230 nan 0.000 0.452 262 F N 4.557 124.117 119.950 -0.650 0.000 2.572 262 F HA 0.491 5.020 4.527 0.003 0.000 0.342 262 F C -0.679 174.983 175.800 -0.231 0.000 1.064 262 F CA -0.582 57.030 58.000 -0.647 0.000 1.008 262 F CB 1.209 39.779 39.000 -0.716 0.000 1.303 262 F HN 0.320 nan 8.300 nan 0.000 0.492 263 Y N -0.044 120.397 120.300 0.235 0.000 2.421 263 Y HA 0.544 5.096 4.550 0.002 0.000 0.339 263 Y C -0.883 175.106 175.900 0.148 0.000 0.996 263 Y CA -0.781 57.384 58.100 0.108 0.000 1.046 263 Y CB 1.761 40.272 38.460 0.085 0.000 1.226 263 Y HN 0.508 nan 8.280 nan 0.000 0.445 264 T N 4.585 118.708 114.554 -0.719 0.000 2.797 264 T HA 0.213 4.565 4.350 0.003 0.000 0.279 264 T C 0.744 174.907 174.700 -0.894 0.000 0.991 264 T CA -0.315 61.427 62.100 -0.597 0.000 0.979 264 T CB 1.697 70.412 68.868 -0.255 0.000 0.943 264 T HN 0.813 nan 8.240 nan 0.000 0.444 265 T N 2.390 116.641 114.554 -0.504 0.000 2.978 265 T HA -0.030 4.322 4.350 0.003 0.000 0.262 265 T C 1.592 176.184 174.700 -0.180 0.000 1.063 265 T CA 0.714 62.650 62.100 -0.274 0.000 1.140 265 T CB -0.007 68.792 68.868 -0.115 0.000 0.886 265 T HN 0.710 nan 8.240 nan 0.000 0.470 266 N N 1.094 119.692 118.700 -0.169 0.000 2.241 266 N HA 0.049 4.791 4.740 0.003 0.000 0.238 266 N C 0.026 175.469 175.510 -0.112 0.000 1.244 266 N CA -0.262 52.719 53.050 -0.114 0.000 0.880 266 N CB 0.335 38.769 38.487 -0.090 0.000 1.179 266 N HN 0.374 nan 8.380 nan 0.000 0.513 267 T N -2.294 112.177 114.554 -0.138 0.000 2.910 267 T HA 0.363 4.715 4.350 0.003 0.000 0.287 267 T C -0.246 174.387 174.700 -0.112 0.000 1.050 267 T CA -0.827 61.195 62.100 -0.130 0.000 1.011 267 T CB 1.416 70.182 68.868 -0.169 0.000 1.195 267 T HN 0.014 nan 8.240 nan 0.000 0.540 268 N N 0.377 119.019 118.700 -0.097 0.000 2.411 268 N HA 0.101 4.843 4.740 0.003 0.000 0.261 268 N C -0.540 174.928 175.510 -0.070 0.000 1.248 268 N CA -0.021 52.985 53.050 -0.072 0.000 0.885 268 N CB 0.150 38.601 38.487 -0.061 0.000 1.062 268 N HN 0.458 nan 8.380 nan 0.000 0.471 269 R N 2.499 122.968 120.500 -0.051 0.000 2.338 269 R HA 0.310 4.651 4.340 0.003 0.000 0.317 269 R C -0.368 175.919 176.300 -0.022 0.000 0.968 269 R CA -1.084 54.995 56.100 -0.036 0.000 0.849 269 R CB 1.088 31.371 30.300 -0.027 0.000 1.128 269 R HN 0.468 nan 8.270 nan 0.000 0.448 270 V N 0.742 120.646 119.914 -0.017 0.000 2.872 270 V HA 0.070 4.192 4.120 0.003 0.000 0.307 270 V C -0.144 175.948 176.094 -0.003 0.000 1.072 270 V CA -0.379 61.915 62.300 -0.011 0.000 1.148 270 V CB 0.893 32.709 31.823 -0.012 0.000 0.954 270 V HN 0.627 nan 8.190 nan 0.000 0.490 271 Q N 4.141 123.943 119.800 0.004 0.000 2.368 271 Q HA 0.559 4.901 4.340 0.003 0.000 0.263 271 Q C -0.752 175.264 176.000 0.026 0.000 1.009 271 Q CA -0.341 55.471 55.803 0.014 0.000 0.818 271 Q CB 1.989 30.737 28.738 0.016 0.000 1.239 271 Q HN 0.819 nan 8.270 nan 0.000 0.464 272 I N 2.081 122.669 120.570 0.030 0.000 2.371 272 I HA 0.075 4.246 4.170 0.003 0.000 0.290 272 I C 1.361 177.521 176.117 0.073 0.000 1.028 272 I CA 0.037 61.376 61.300 0.065 0.000 1.345 272 I CB 1.144 39.178 38.000 0.058 0.000 1.407 272 I HN 0.647 nan 8.210 nan 0.000 0.501 273 T N 1.217 115.823 114.554 0.087 0.000 2.971 273 T HA 0.198 4.550 4.350 0.003 0.000 0.252 273 T C 0.381 175.094 174.700 0.021 0.000 1.022 273 T CA -0.163 61.968 62.100 0.052 0.000 0.980 273 T CB 0.175 69.068 68.868 0.042 0.000 1.044 273 T HN 0.671 nan 8.240 nan 0.000 0.501 274 Q N -0.078 119.715 119.800 -0.013 0.000 2.605 274 Q HA 0.596 4.938 4.340 0.003 0.000 0.296 274 Q C -0.882 174.992 176.000 -0.210 0.000 1.056 274 Q CA -1.398 54.327 55.803 -0.130 0.000 0.778 274 Q CB 1.635 30.245 28.738 -0.214 0.000 1.497 274 Q HN 0.092 nan 8.270 nan 0.000 0.443 275 R N 0.674 121.051 120.500 -0.205 0.000 2.438 275 R HA 0.209 4.551 4.340 0.003 0.000 0.287 275 R C -0.900 175.129 176.300 -0.451 0.000 1.077 275 R CA 0.007 56.021 56.100 -0.145 0.000 1.034 275 R CB 0.508 30.775 30.300 -0.053 0.000 0.993 275 R HN 0.610 nan 8.270 nan 0.000 0.459 276 H N 3.784 122.743 119.070 -0.186 0.000 2.538 276 H HA 0.319 4.877 4.556 0.003 0.000 0.353 276 H C -1.394 173.692 175.328 -0.402 0.000 1.109 276 H CA -0.504 55.194 56.048 -0.583 0.000 1.192 276 H CB 1.794 30.776 29.762 -1.300 0.000 1.555 276 H HN 0.466 nan 8.280 nan 0.000 0.518 277 F N 1.592 121.339 119.950 -0.338 0.000 2.581 277 F HA 0.611 5.140 4.527 0.003 0.000 0.311 277 F C -1.580 174.341 175.800 0.202 0.000 1.113 277 F CA -0.439 57.524 58.000 -0.060 0.000 0.935 277 F CB 1.519 40.400 39.000 -0.198 0.000 1.232 277 F HN 0.662 nan 8.300 nan 0.000 0.445 278 A N 3.918 126.236 122.820 -0.835 0.000 2.572 278 A HA 0.702 5.024 4.320 0.003 0.000 0.295 278 A C -2.436 174.523 177.584 -1.041 0.000 1.072 278 A CA -0.531 51.100 52.037 -0.677 0.000 0.691 278 A CB 0.943 19.858 19.000 -0.142 0.000 1.291 278 A HN 0.626 nan 8.150 nan 0.000 0.404 279 Y N 0.466 120.551 120.300 -0.359 0.000 2.320 279 Y HA 0.530 5.082 4.550 0.003 0.000 0.334 279 Y C 0.058 175.985 175.900 0.044 0.000 1.055 279 Y CA -0.494 57.556 58.100 -0.083 0.000 1.143 279 Y CB 1.851 40.416 38.460 0.174 0.000 1.193 279 Y HN 0.405 nan 8.280 nan 0.000 0.477 280 V N 3.416 123.466 119.914 0.226 0.000 2.577 280 V HA 0.470 4.592 4.120 0.003 0.000 0.303 280 V C -0.404 175.901 176.094 0.351 0.000 1.042 280 V CA -1.149 61.293 62.300 0.237 0.000 0.872 280 V CB 1.286 33.206 31.823 0.160 0.000 0.998 280 V HN 0.968 nan 8.190 nan 0.000 0.423 281 C N 2.383 121.861 119.300 0.298 0.000 2.562 281 C HA 0.962 5.424 4.460 0.003 0.000 0.332 281 C C 0.641 175.684 174.990 0.089 0.000 1.201 281 C CA -0.810 58.375 59.018 0.278 0.000 1.803 281 C CB 1.082 28.841 27.740 0.032 0.000 2.328 281 C HN 1.221 nan 8.230 nan 0.000 0.500 282 A N 2.235 124.915 122.820 -0.233 0.000 2.444 282 A HA 0.373 4.695 4.320 0.003 0.000 0.273 282 A C 1.466 178.831 177.584 -0.365 0.000 1.136 282 A CA -0.246 51.390 52.037 -0.669 0.000 0.799 282 A CB -0.030 18.352 19.000 -1.031 0.000 1.081 282 A HN 1.085 nan 8.150 nan 0.000 0.509 283 R N 2.291 122.629 120.500 -0.270 0.000 2.073 283 R HA -0.060 4.282 4.340 0.003 0.000 0.229 283 R C 0.744 176.898 176.300 -0.242 0.000 1.120 283 R CA 1.584 57.564 56.100 -0.199 0.000 0.967 283 R CB -0.091 30.126 30.300 -0.137 0.000 0.862 283 R HN 0.772 nan 8.270 nan 0.000 0.436 284 S N -0.269 115.258 115.700 -0.289 0.000 2.617 284 S HA 0.347 4.819 4.470 0.003 0.000 0.283 284 S C -2.165 172.099 174.600 -0.560 0.000 1.189 284 S CA -1.646 56.263 58.200 -0.485 0.000 1.036 284 S CB 1.924 64.901 63.200 -0.371 0.000 1.014 284 S HN -0.028 nan 8.310 nan 0.000 0.522 285 P HA -0.042 nan 4.420 nan 0.000 0.223 285 P C 0.494 177.250 177.300 -0.907 0.000 1.151 285 P CA 0.906 63.300 63.100 -1.175 0.000 0.787 285 P CB -0.290 30.145 31.700 -2.108 0.000 0.788 286 D N -0.563 119.456 120.400 -0.636 0.000 2.393 286 D HA -0.229 4.413 4.640 0.003 0.000 0.220 286 D C 1.675 177.858 176.300 -0.194 0.000 0.974 286 D CA 0.534 54.393 54.000 -0.235 0.000 0.931 286 D CB -1.646 39.199 40.800 0.075 0.000 0.889 286 D HN 0.450 nan 8.370 nan 0.000 0.512 287 W N 1.571 122.699 121.300 -0.286 0.000 2.350 287 W HA -0.149 4.512 4.660 0.003 0.000 0.289 287 W C 1.038 177.508 176.519 -0.083 0.000 1.215 287 W CA 0.537 57.755 57.345 -0.212 0.000 1.236 287 W CB -1.090 28.177 29.460 -0.323 0.000 1.130 287 W HN -0.091 nan 8.180 nan 0.000 0.541 288 N N 1.426 119.523 118.700 -1.006 0.000 2.258 288 N HA -0.167 4.575 4.740 0.003 0.000 0.187 288 N C 1.704 176.996 175.510 -0.363 0.000 1.012 288 N CA 2.043 54.513 53.050 -0.967 0.000 0.870 288 N CB -0.277 37.584 38.487 -1.043 0.000 0.977 288 N HN 0.216 nan 8.380 nan 0.000 0.434 289 V N 0.356 120.127 119.914 -0.238 0.000 3.644 289 V HA 0.035 4.157 4.120 0.003 0.000 0.267 289 V C 0.038 176.230 176.094 0.163 0.000 1.277 289 V CA 0.192 62.487 62.300 -0.007 0.000 1.096 289 V CB 0.097 31.917 31.823 -0.004 0.000 0.828 289 V HN 0.004 nan 8.190 nan 0.000 0.446 290 D N 1.588 122.112 120.400 0.207 0.000 2.435 290 D HA 0.055 4.697 4.640 0.003 0.000 0.230 290 D C 1.423 177.931 176.300 0.346 0.000 1.215 290 D CA -0.090 54.113 54.000 0.339 0.000 0.947 290 D CB 0.869 41.923 40.800 0.423 0.000 1.048 290 D HN 0.536 nan 8.370 nan 0.000 0.512 291 K N 1.195 121.763 120.400 0.281 0.000 2.459 291 K HA 0.014 4.336 4.320 0.003 0.000 0.193 291 K C 1.019 177.717 176.600 0.162 0.000 1.030 291 K CA 0.169 56.582 56.287 0.211 0.000 1.026 291 K CB 0.310 32.906 32.500 0.160 0.000 0.809 291 K HN -0.003 nan 8.250 nan 0.000 0.504 292 S N 0.627 116.465 115.700 0.230 0.000 2.406 292 S HA -0.030 4.442 4.470 0.003 0.000 0.224 292 S C 1.180 175.625 174.600 -0.257 0.000 1.030 292 S CA 0.100 58.329 58.200 0.048 0.000 0.958 292 S CB -0.270 63.088 63.200 0.264 0.000 0.811 292 S HN 0.487 nan 8.310 nan 0.000 0.489 293 W N 2.011 123.277 121.300 -0.056 0.000 2.388 293 W HA -0.022 4.640 4.660 0.003 0.000 0.294 293 W C 1.557 178.074 176.519 -0.005 0.000 1.212 293 W CA 0.864 58.205 57.345 -0.007 0.000 1.271 293 W CB -0.387 29.175 29.460 0.170 0.000 1.126 293 W HN 0.255 nan 8.180 nan 0.000 0.535 294 I N 0.923 121.666 120.570 0.288 0.000 2.202 294 I HA -0.270 3.902 4.170 0.003 0.000 0.242 294 I C 2.755 178.888 176.117 0.027 0.000 1.091 294 I CA 1.666 63.104 61.300 0.230 0.000 1.368 294 I CB -0.938 37.242 38.000 0.300 0.000 1.058 294 I HN -0.136 nan 8.210 nan 0.000 0.410 295 A N 0.642 123.419 122.820 -0.072 0.000 1.917 295 A HA -0.254 4.068 4.320 0.003 0.000 0.219 295 A C 2.493 179.912 177.584 -0.275 0.000 1.182 295 A CA 2.135 54.043 52.037 -0.216 0.000 0.633 295 A CB -0.981 17.789 19.000 -0.383 0.000 0.819 295 A HN 0.454 nan 8.150 nan 0.000 0.448 296 A N -0.452 122.180 122.820 -0.314 0.000 1.930 296 A HA 0.218 4.540 4.320 0.003 0.000 0.217 296 A C 2.442 179.916 177.584 -0.184 0.000 1.175 296 A CA 1.894 53.777 52.037 -0.256 0.000 0.627 296 A CB -0.855 17.900 19.000 -0.409 0.000 0.815 296 A HN 1.083 nan 8.150 nan 0.000 0.443 297 A N -0.169 122.537 122.820 -0.190 0.000 2.014 297 A HA -0.120 4.202 4.320 0.003 0.000 0.218 297 A C 1.949 179.529 177.584 -0.007 0.000 1.163 297 A CA 1.296 53.288 52.037 -0.075 0.000 0.652 297 A CB -0.566 18.426 19.000 -0.014 0.000 0.808 297 A HN 0.623 nan 8.150 nan 0.000 0.449 298 N N 0.068 118.754 118.700 -0.024 0.000 2.106 298 N HA -0.068 4.673 4.740 0.003 0.000 0.188 298 N C 1.723 177.215 175.510 -0.030 0.000 1.029 298 N CA 1.355 54.397 53.050 -0.013 0.000 0.848 298 N CB -0.213 38.255 38.487 -0.030 0.000 1.007 298 N HN 0.447 nan 8.380 nan 0.000 0.423 299 L N 0.837 122.022 121.223 -0.063 0.000 2.046 299 L HA -0.147 4.195 4.340 0.003 0.000 0.208 299 L C 2.385 179.249 176.870 -0.011 0.000 1.077 299 L CA 1.073 55.883 54.840 -0.049 0.000 0.747 299 L CB -0.943 41.082 42.059 -0.057 0.000 0.896 299 L HN 0.153 nan 8.230 nan 0.000 0.432 300 T N 0.127 114.694 114.554 0.022 0.000 2.685 300 T HA -0.276 4.076 4.350 0.003 0.000 0.268 300 T C 1.906 176.643 174.700 0.061 0.000 1.034 300 T CA 1.727 63.877 62.100 0.083 0.000 1.149 300 T CB -0.202 68.748 68.868 0.137 0.000 0.860 300 T HN 0.505 nan 8.240 nan 0.000 0.449 301 A N 0.491 123.340 122.820 0.047 0.000 1.968 301 A HA 0.083 4.405 4.320 0.003 0.000 0.217 301 A C 2.254 179.842 177.584 0.007 0.000 1.169 301 A CA 0.875 52.937 52.037 0.042 0.000 0.638 301 A CB -0.550 18.475 19.000 0.041 0.000 0.812 301 A HN 0.551 nan 8.150 nan 0.000 0.446 302 I N -0.586 119.980 120.570 -0.008 0.000 2.202 302 I HA -0.201 3.971 4.170 0.003 0.000 0.242 302 I C 2.346 178.437 176.117 -0.042 0.000 1.091 302 I CA 1.078 62.367 61.300 -0.018 0.000 1.368 302 I CB -0.545 37.437 38.000 -0.031 0.000 1.058 302 I HN 0.127 nan 8.210 nan 0.000 0.410 303 V N 0.881 120.747 119.914 -0.081 0.000 2.287 303 V HA -0.332 3.790 4.120 0.003 0.000 0.248 303 V C 2.500 178.459 176.094 -0.226 0.000 1.053 303 V CA 2.136 64.326 62.300 -0.183 0.000 1.027 303 V CB -0.481 31.179 31.823 -0.271 0.000 0.646 303 V HN 0.402 nan 8.190 nan 0.000 0.447 304 M N -0.720 118.789 119.600 -0.152 0.000 2.296 304 M HA -0.090 4.392 4.480 0.003 0.000 0.265 304 M C 2.261 178.570 176.300 0.014 0.000 1.064 304 M CA 1.645 56.910 55.300 -0.058 0.000 1.109 304 M CB -0.473 32.180 32.600 0.089 0.000 1.396 304 M HN 0.425 nan 8.290 nan 0.000 0.430 305 A N 0.169 123.014 122.820 0.041 0.000 1.898 305 A HA -0.175 4.146 4.320 0.003 0.000 0.216 305 A C 2.246 179.880 177.584 0.083 0.000 1.181 305 A CA 1.665 53.794 52.037 0.154 0.000 0.620 305 A CB -1.128 17.968 19.000 0.161 0.000 0.819 305 A HN 0.762 nan 8.150 nan 0.000 0.442 306 C N -0.407 118.898 119.300 0.009 0.000 2.576 306 C HA 0.459 4.921 4.460 0.003 0.000 0.267 306 C C 1.202 176.154 174.990 -0.063 0.000 1.364 306 C CA 0.027 59.032 59.018 -0.021 0.000 1.723 306 C CB -1.764 25.958 27.740 -0.029 0.000 1.778 306 C HN 0.640 nan 8.230 nan 0.000 0.572 307 R N -0.380 120.072 120.500 -0.080 0.000 2.922 307 R HA 0.571 4.913 4.340 0.003 0.000 0.256 307 R C -1.252 174.992 176.300 -0.094 0.000 1.138 307 R CA -0.536 55.506 56.100 -0.097 0.000 0.995 307 R CB 0.409 30.637 30.300 -0.119 0.000 1.226 307 R HN 0.048 nan 8.270 nan 0.000 0.481 308 Q N 2.163 121.906 119.800 -0.093 0.000 2.563 308 Q HA 0.366 4.708 4.340 0.003 0.000 0.232 308 Q C -2.205 173.753 176.000 -0.071 0.000 1.106 308 Q CA -2.288 53.464 55.803 -0.084 0.000 0.913 308 Q CB 1.145 29.829 28.738 -0.090 0.000 1.175 308 Q HN 0.406 nan 8.270 nan 0.000 0.540 309 P HA 0.254 nan 4.420 nan 0.000 0.274 309 P C -2.460 174.804 177.300 -0.060 0.000 1.256 309 P CA -1.384 61.715 63.100 -0.002 0.000 0.795 309 P CB -0.150 31.620 31.700 0.116 0.000 1.038 310 P HA -0.008 nan 4.420 nan 0.000 0.265 310 P C -0.366 176.895 177.300 -0.066 0.000 1.187 310 P CA 0.208 63.239 63.100 -0.114 0.000 0.766 310 P CB 0.086 31.640 31.700 -0.243 0.000 0.820 311 V N 4.607 124.468 119.914 -0.088 0.000 2.637 311 V HA 0.021 4.143 4.120 0.003 0.000 0.296 311 V C 0.672 176.694 176.094 -0.119 0.000 1.046 311 V CA 0.108 62.317 62.300 -0.151 0.000 1.066 311 V CB -0.723 31.062 31.823 -0.064 0.000 0.968 311 V HN 0.337 nan 8.190 nan 0.000 0.483 312 F N 2.540 122.376 119.950 -0.191 0.000 2.545 312 F HA 0.388 4.917 4.527 0.003 0.000 0.348 312 F C 0.985 176.728 175.800 -0.095 0.000 1.163 312 F CA 0.128 57.997 58.000 -0.219 0.000 1.331 312 F CB 0.222 38.940 39.000 -0.470 0.000 1.138 312 F HN 0.588 nan 8.300 nan 0.000 0.602 313 A N 2.473 125.393 122.820 0.167 0.000 2.388 313 A HA 0.186 4.508 4.320 0.003 0.000 0.257 313 A C 1.308 178.922 177.584 0.051 0.000 1.095 313 A CA -0.585 51.502 52.037 0.083 0.000 0.791 313 A CB 0.128 19.163 19.000 0.057 0.000 1.029 313 A HN 0.800 nan 8.150 nan 0.000 0.489 314 N N 0.686 119.411 118.700 0.041 0.000 2.069 314 N HA -0.175 4.567 4.740 0.003 0.000 0.191 314 N C 1.623 177.136 175.510 0.006 0.000 1.031 314 N CA 1.844 54.913 53.050 0.032 0.000 0.852 314 N CB -0.236 38.272 38.487 0.035 0.000 1.018 314 N HN 0.795 nan 8.380 nan 0.000 0.423 315 Q N -0.612 119.187 119.800 -0.002 0.000 2.364 315 Q HA -0.028 4.313 4.340 0.003 0.000 0.209 315 Q C 1.673 177.644 176.000 -0.048 0.000 0.977 315 Q CA 1.042 56.834 55.803 -0.019 0.000 0.885 315 Q CB -0.141 28.587 28.738 -0.016 0.000 0.941 315 Q HN 0.388 nan 8.270 nan 0.000 0.464 316 G N 0.439 109.199 108.800 -0.065 0.000 2.880 316 G HA2 0.126 4.087 3.960 0.003 0.000 0.209 316 G HA3 0.126 4.087 3.960 0.003 0.000 0.209 316 G C 0.521 175.292 174.900 -0.215 0.000 1.157 316 G CA 0.406 45.427 45.100 -0.132 0.000 0.779 316 G HN 0.209 nan 8.290 nan 0.000 0.539 317 V N -1.283 118.539 119.914 -0.154 0.000 3.001 317 V HA 0.714 4.836 4.120 0.003 0.000 0.314 317 V C 0.410 176.463 176.094 -0.069 0.000 1.099 317 V CA -2.017 60.189 62.300 -0.155 0.000 0.989 317 V CB 1.701 33.455 31.823 -0.115 0.000 1.040 317 V HN 0.308 nan 8.190 nan 0.000 0.434 318 I N 0.175 120.714 120.570 -0.052 0.000 3.045 318 I HA 0.232 4.404 4.170 0.003 0.000 0.288 318 I C 1.377 177.504 176.117 0.017 0.000 1.238 318 I CA 0.065 61.363 61.300 -0.003 0.000 1.396 318 I CB 0.133 38.156 38.000 0.039 0.000 1.355 318 I HN 0.678 nan 8.210 nan 0.000 0.601 319 N N 2.409 121.132 118.700 0.039 0.000 2.061 319 N HA -0.226 4.516 4.740 0.003 0.000 0.193 319 N C 1.663 177.223 175.510 0.082 0.000 1.030 319 N CA 2.020 55.102 53.050 0.053 0.000 0.856 319 N CB -0.378 38.139 38.487 0.049 0.000 1.023 319 N HN 0.774 nan 8.380 nan 0.000 0.424 320 Q N -0.160 119.712 119.800 0.120 0.000 2.436 320 Q HA 0.119 4.461 4.340 0.003 0.000 0.209 320 Q C 1.273 177.365 176.000 0.153 0.000 0.965 320 Q CA 0.912 56.833 55.803 0.198 0.000 0.910 320 Q CB -0.207 28.684 28.738 0.254 0.000 0.980 320 Q HN 0.285 nan 8.270 nan 0.000 0.491 321 A N 0.563 123.306 122.820 -0.128 0.000 2.251 321 A HA 0.046 4.368 4.320 0.003 0.000 0.209 321 A C 0.783 178.455 177.584 0.147 0.000 1.187 321 A CA -0.204 51.595 52.037 -0.395 0.000 0.823 321 A CB 0.025 18.622 19.000 -0.671 0.000 0.846 321 A HN 0.347 nan 8.150 nan 0.000 0.486 322 Q N -0.009 119.869 119.800 0.130 0.000 2.382 322 Q HA 0.201 4.543 4.340 0.003 0.000 0.229 322 Q C -0.262 175.806 176.000 0.112 0.000 1.006 322 Q CA -0.637 55.241 55.803 0.126 0.000 0.916 322 Q CB 0.261 29.047 28.738 0.080 0.000 1.235 322 Q HN 0.456 nan 8.270 nan 0.000 0.512 323 N N 0.924 119.669 118.700 0.075 0.000 2.716 323 N HA -0.211 4.531 4.740 0.003 0.000 0.250 323 N C -0.965 174.523 175.510 -0.037 0.000 1.033 323 N CA 0.830 53.897 53.050 0.029 0.000 0.727 323 N CB -0.688 37.817 38.487 0.030 0.000 0.950 323 N HN 0.376 nan 8.380 nan 0.000 0.541 324 R N 1.404 121.855 120.500 -0.082 0.000 2.215 324 R HA 0.320 4.662 4.340 0.003 0.000 0.337 324 R C -2.388 173.809 176.300 -0.172 0.000 1.010 324 R CA -1.833 54.071 56.100 -0.325 0.000 0.871 324 R CB 0.797 30.566 30.300 -0.885 0.000 1.134 324 R HN -0.018 nan 8.270 nan 0.000 0.477 325 P HA 0.104 nan 4.420 nan 0.000 0.268 325 P C 0.280 177.541 177.300 -0.065 0.000 1.204 325 P CA 0.776 63.829 63.100 -0.079 0.000 0.768 325 P CB 0.998 32.655 31.700 -0.071 0.000 0.842 326 G N 1.732 110.517 108.800 -0.024 0.000 2.176 326 G HA2 -0.334 3.628 3.960 0.003 0.000 0.253 326 G HA3 -0.334 3.628 3.960 0.003 0.000 0.253 326 G C 0.151 175.087 174.900 0.060 0.000 0.979 326 G CA 0.331 45.426 45.100 -0.007 0.000 0.641 326 G HN 0.540 nan 8.290 nan 0.000 0.530 327 F N 1.101 120.984 119.950 -0.111 0.000 1.964 327 F HA 0.463 4.992 4.527 0.003 0.000 0.248 327 F C 0.875 176.700 175.800 0.042 0.000 1.051 327 F CA 1.368 59.337 58.000 -0.052 0.000 1.221 327 F CB 0.399 39.333 39.000 -0.111 0.000 1.497 327 F HN 0.548 nan 8.300 nan 0.000 0.653 328 S N 2.197 118.021 115.700 0.207 0.000 2.548 328 S HA 0.780 5.252 4.470 0.003 0.000 0.286 328 S C -0.729 173.917 174.600 0.075 0.000 1.098 328 S CA -0.376 57.908 58.200 0.140 0.000 0.930 328 S CB 2.328 65.686 63.200 0.263 0.000 1.070 328 S HN 0.543 nan 8.310 nan 0.000 0.480 329 M N 0.338 119.971 119.600 0.055 0.000 3.069 329 M HA 0.547 5.029 4.480 0.003 0.000 0.274 329 M C -2.336 173.985 176.300 0.035 0.000 1.146 329 M CA -0.694 54.627 55.300 0.035 0.000 0.807 329 M CB 1.137 33.748 32.600 0.018 0.000 1.621 329 M HN 0.486 nan 8.290 nan 0.000 0.521 330 N N 0.486 119.202 118.700 0.027 0.000 2.470 330 N HA 0.538 5.280 4.740 0.003 0.000 0.268 330 N C 0.685 176.210 175.510 0.025 0.000 1.136 330 N CA 1.911 54.977 53.050 0.025 0.000 0.961 330 N CB 0.926 39.425 38.487 0.021 0.000 1.067 330 N HN 1.017 nan 8.380 nan 0.000 0.468 331 G N 1.115 109.932 108.800 0.029 0.000 2.160 331 G HA2 -0.195 3.767 3.960 0.003 0.000 0.244 331 G HA3 -0.195 3.767 3.960 0.003 0.000 0.244 331 G C 0.570 175.494 174.900 0.039 0.000 1.022 331 G CA -0.008 45.111 45.100 0.031 0.000 0.741 331 G HN 0.842 nan 8.290 nan 0.000 0.508 332 G N -0.915 107.914 108.800 0.049 0.000 2.683 332 G HA2 0.501 4.462 3.960 0.003 0.000 0.260 332 G HA3 0.501 4.462 3.960 0.003 0.000 0.260 332 G C 0.465 175.427 174.900 0.103 0.000 1.238 332 G CA 0.473 45.614 45.100 0.068 0.000 0.934 332 G HN 0.663 nan 8.290 nan 0.000 0.534 333 T N 3.242 117.891 114.554 0.159 0.000 2.817 333 T HA 0.270 4.622 4.350 0.003 0.000 0.295 333 T C -1.830 173.013 174.700 0.238 0.000 0.958 333 T CA -0.435 61.803 62.100 0.230 0.000 1.157 333 T CB 0.977 70.061 68.868 0.360 0.000 0.898 333 T HN 0.327 nan 8.240 nan 0.000 0.536 334 P HA 0.066 nan 4.420 nan 0.000 0.269 334 P C -0.650 176.657 177.300 0.012 0.000 1.211 334 P CA -0.255 62.839 63.100 -0.011 0.000 0.781 334 P CB 0.448 32.039 31.700 -0.181 0.000 0.877 335 V N 3.020 122.890 119.914 -0.073 0.000 2.347 335 V HA 0.190 4.311 4.120 0.003 0.000 0.280 335 V C 0.373 176.369 176.094 -0.164 0.000 1.021 335 V CA -0.389 61.899 62.300 -0.021 0.000 0.847 335 V CB -0.114 31.667 31.823 -0.070 0.000 0.990 335 V HN 0.519 nan 8.190 nan 0.000 0.444 336 H N 2.713 121.826 119.070 0.072 0.000 2.505 336 H HA 0.565 5.123 4.556 0.003 0.000 0.351 336 H C 0.164 175.513 175.328 0.034 0.000 1.151 336 H CA -0.483 55.587 56.048 0.036 0.000 1.339 336 H CB 0.982 30.753 29.762 0.014 0.000 1.483 336 H HN 0.798 nan 8.280 nan 0.000 0.558 337 E N 1.883 122.158 120.200 0.124 0.000 2.266 337 E HA 0.530 4.882 4.350 0.003 0.000 0.268 337 E C -1.426 175.189 176.600 0.025 0.000 0.879 337 E CA -0.873 55.554 56.400 0.044 0.000 0.762 337 E CB 1.889 31.580 29.700 -0.015 0.000 1.199 337 E HN 0.345 nan 8.360 nan 0.000 0.422 338 L N 2.704 123.907 121.223 -0.033 0.000 2.343 338 L HA 0.380 4.722 4.340 0.003 0.000 0.278 338 L C -0.266 176.521 176.870 -0.140 0.000 0.996 338 L CA -1.126 53.675 54.840 -0.064 0.000 0.831 338 L CB 1.667 43.714 42.059 -0.020 0.000 1.232 338 L HN 0.650 nan 8.230 nan 0.000 0.413 339 N N 3.531 122.179 118.700 -0.086 0.000 2.475 339 N HA 0.119 4.860 4.740 0.003 0.000 0.267 339 N C 0.752 176.223 175.510 -0.065 0.000 1.169 339 N CA 0.012 53.015 53.050 -0.080 0.000 0.947 339 N CB 1.370 39.840 38.487 -0.028 0.000 1.061 339 N HN 0.648 nan 8.380 nan 0.000 0.466 340 L N 3.022 124.207 121.223 -0.064 0.000 2.217 340 L HA -0.114 4.228 4.340 0.003 0.000 0.211 340 L C 1.999 178.882 176.870 0.021 0.000 1.107 340 L CA 0.475 55.310 54.840 -0.009 0.000 0.783 340 L CB -0.215 41.855 42.059 0.019 0.000 0.919 340 L HN 0.506 nan 8.230 nan 0.000 0.442 341 L N -0.474 120.776 121.223 0.046 0.000 2.102 341 L HA -0.062 4.280 4.340 0.003 0.000 0.202 341 L C 2.397 179.262 176.870 -0.009 0.000 1.076 341 L CA 1.835 56.700 54.840 0.042 0.000 0.761 341 L CB -0.690 41.417 42.059 0.081 0.000 0.921 341 L HN 0.028 nan 8.230 nan 0.000 0.444 342 T N -0.707 113.842 114.554 -0.008 0.000 2.737 342 T HA -0.194 4.158 4.350 0.003 0.000 0.269 342 T C 1.673 176.330 174.700 -0.072 0.000 1.040 342 T CA 2.044 64.125 62.100 -0.033 0.000 1.142 342 T CB -0.511 68.345 68.868 -0.020 0.000 0.861 342 T HN 0.453 nan 8.240 nan 0.000 0.456 343 T N 1.499 116.002 114.554 -0.085 0.000 2.851 343 T HA 0.143 4.495 4.350 0.003 0.000 0.262 343 T C 2.444 177.005 174.700 -0.232 0.000 1.043 343 T CA 0.900 62.915 62.100 -0.140 0.000 1.140 343 T CB -0.437 68.368 68.868 -0.104 0.000 0.872 343 T HN 0.426 nan 8.240 nan 0.000 0.446 344 A N 1.720 124.414 122.820 -0.210 0.000 1.877 344 A HA -0.182 4.140 4.320 0.003 0.000 0.216 344 A C 2.262 179.703 177.584 -0.237 0.000 1.186 344 A CA 1.563 53.453 52.037 -0.245 0.000 0.620 344 A CB -0.725 18.193 19.000 -0.137 0.000 0.822 344 A HN 0.544 nan 8.150 nan 0.000 0.443 345 Q N -0.722 118.986 119.800 -0.153 0.000 2.152 345 Q HA -0.192 4.150 4.340 0.003 0.000 0.206 345 Q C 1.824 177.727 176.000 -0.162 0.000 0.985 345 Q CA 1.485 57.209 55.803 -0.132 0.000 0.863 345 Q CB -0.145 28.546 28.738 -0.078 0.000 0.904 345 Q HN 0.604 nan 8.270 nan 0.000 0.422 346 E N -0.148 119.947 120.200 -0.174 0.000 2.230 346 E HA -0.100 4.252 4.350 0.003 0.000 0.192 346 E C 1.987 178.440 176.600 -0.246 0.000 0.987 346 E CA 0.323 56.622 56.400 -0.169 0.000 0.841 346 E CB -0.182 29.438 29.700 -0.134 0.000 0.783 346 E HN 0.341 nan 8.360 nan 0.000 0.481 347 C N 0.582 119.665 119.300 -0.362 0.000 2.453 347 C HA -0.047 4.415 4.460 0.003 0.000 0.277 347 C C 2.668 177.152 174.990 -0.844 0.000 1.262 347 C CA 0.289 58.952 59.018 -0.592 0.000 1.718 347 C CB -1.026 26.309 27.740 -0.676 0.000 2.031 347 C HN 0.300 nan 8.230 nan 0.000 0.480 348 I N 0.494 120.681 120.570 -0.637 0.000 2.142 348 I HA -0.179 3.993 4.170 0.003 0.000 0.240 348 I C 2.907 178.928 176.117 -0.160 0.000 1.078 348 I CA 1.429 62.483 61.300 -0.409 0.000 1.343 348 I CB -0.671 37.199 38.000 -0.217 0.000 1.046 348 I HN 0.289 nan 8.210 nan 0.000 0.405 349 R N 0.588 121.004 120.500 -0.140 0.000 2.159 349 R HA -0.256 4.086 4.340 0.003 0.000 0.249 349 R C 2.281 178.556 176.300 -0.043 0.000 1.136 349 R CA 1.821 57.877 56.100 -0.073 0.000 0.951 349 R CB -0.671 29.579 30.300 -0.084 0.000 0.876 349 R HN 0.477 nan 8.270 nan 0.000 0.440 350 Q N -1.066 118.675 119.800 -0.098 0.000 2.135 350 Q HA -0.188 4.154 4.340 0.003 0.000 0.204 350 Q C 2.018 178.109 176.000 0.152 0.000 0.981 350 Q CA 1.246 57.040 55.803 -0.015 0.000 0.856 350 Q CB -0.270 28.432 28.738 -0.060 0.000 0.902 350 Q HN 0.453 nan 8.270 nan 0.000 0.425 351 W N -0.039 121.256 121.300 -0.009 0.000 2.418 351 W HA -0.025 4.636 4.660 0.003 0.000 0.292 351 W C 2.241 178.751 176.519 -0.015 0.000 1.213 351 W CA -0.016 57.325 57.345 -0.007 0.000 1.283 351 W CB -1.099 28.365 29.460 0.007 0.000 1.119 351 W HN -0.086 nan 8.180 nan 0.000 0.542 352 V N 0.818 120.854 119.914 0.204 0.000 2.237 352 V HA -0.348 3.773 4.120 0.003 0.000 0.245 352 V C 2.337 178.471 176.094 0.068 0.000 1.046 352 V CA 2.089 64.452 62.300 0.105 0.000 1.007 352 V CB -0.959 30.902 31.823 0.064 0.000 0.638 352 V HN 0.045 nan 8.190 nan 0.000 0.445 353 M N -0.341 119.292 119.600 0.055 0.000 2.255 353 M HA -0.209 4.273 4.480 0.003 0.000 0.259 353 M C 1.796 178.115 176.300 0.032 0.000 1.071 353 M CA 2.045 57.364 55.300 0.033 0.000 1.074 353 M CB -0.330 32.283 32.600 0.022 0.000 1.384 353 M HN 0.424 nan 8.290 nan 0.000 0.415 354 A N -1.417 121.435 122.820 0.053 0.000 2.348 354 A HA 0.470 4.792 4.320 0.003 0.000 0.224 354 A C 1.510 179.097 177.584 0.006 0.000 1.227 354 A CA 0.575 52.630 52.037 0.029 0.000 0.885 354 A CB -0.192 18.836 19.000 0.046 0.000 0.933 354 A HN 0.594 nan 8.150 nan 0.000 0.506 355 G N -0.697 108.113 108.800 0.017 0.000 2.159 355 G HA2 -0.276 3.686 3.960 0.003 0.000 0.256 355 G HA3 -0.276 3.686 3.960 0.003 0.000 0.256 355 G C 0.850 175.739 174.900 -0.018 0.000 0.977 355 G CA 0.533 45.631 45.100 -0.003 0.000 0.652 355 G HN 0.418 nan 8.290 nan 0.000 0.531 356 L N -0.256 120.959 121.223 -0.014 0.000 2.217 356 L HA 0.258 4.599 4.340 0.003 0.000 0.211 356 L C 1.512 178.354 176.870 -0.047 0.000 1.107 356 L CA 1.502 56.299 54.840 -0.072 0.000 0.783 356 L CB -0.138 41.825 42.059 -0.160 0.000 0.919 356 L HN 0.522 nan 8.230 nan 0.000 0.442 357 V N -6.130 113.801 119.914 0.029 0.000 3.130 357 V HA 0.517 4.639 4.120 0.003 0.000 0.310 357 V C 0.050 176.168 176.094 0.040 0.000 1.158 357 V CA -1.148 61.177 62.300 0.041 0.000 1.029 357 V CB 1.506 33.393 31.823 0.106 0.000 1.057 357 V HN -0.039 nan 8.190 nan 0.000 0.436 358 S N 1.199 116.916 115.700 0.028 0.000 2.576 358 S HA 0.417 4.889 4.470 0.003 0.000 0.272 358 S C 1.536 176.154 174.600 0.031 0.000 1.352 358 S CA 0.133 58.347 58.200 0.022 0.000 1.021 358 S CB 1.111 64.320 63.200 0.015 0.000 0.887 358 S HN 1.618 nan 8.310 nan 0.000 0.542 359 A N 1.452 124.285 122.820 0.022 0.000 1.972 359 A HA 0.050 4.372 4.320 0.003 0.000 0.219 359 A C 2.189 179.785 177.584 0.019 0.000 1.169 359 A CA 1.581 53.630 52.037 0.021 0.000 0.635 359 A CB -1.070 17.938 19.000 0.013 0.000 0.810 359 A HN 0.942 nan 8.150 nan 0.000 0.446 360 A N -0.293 122.537 122.820 0.017 0.000 1.930 360 A HA 0.015 4.337 4.320 0.003 0.000 0.215 360 A C 2.013 179.609 177.584 0.020 0.000 1.176 360 A CA 1.883 53.928 52.037 0.015 0.000 0.632 360 A CB -0.276 18.730 19.000 0.010 0.000 0.819 360 A HN 0.438 nan 8.150 nan 0.000 0.445 361 K N 0.288 120.704 120.400 0.026 0.000 2.217 361 K HA 0.014 4.336 4.320 0.003 0.000 0.202 361 K C 1.779 178.411 176.600 0.054 0.000 1.051 361 K CA 1.555 57.863 56.287 0.036 0.000 0.952 361 K CB -0.732 31.789 32.500 0.035 0.000 0.736 361 K HN 0.267 nan 8.250 nan 0.000 0.453 362 G N 0.376 109.210 108.800 0.057 0.000 2.402 362 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 362 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 362 G C 1.318 176.235 174.900 0.030 0.000 1.162 362 G CA 0.643 45.778 45.100 0.058 0.000 0.777 362 G HN 0.445 nan 8.290 nan 0.000 0.539 363 Q N 0.200 120.012 119.800 0.021 0.000 2.167 363 Q HA 0.107 4.449 4.340 0.003 0.000 0.202 363 Q C 2.962 178.970 176.000 0.013 0.000 0.970 363 Q CA 0.954 56.763 55.803 0.011 0.000 0.855 363 Q CB -0.206 28.537 28.738 0.008 0.000 0.911 363 Q HN 0.470 nan 8.270 nan 0.000 0.438 364 A N 1.001 123.833 122.820 0.019 0.000 1.902 364 A HA -0.161 4.161 4.320 0.003 0.000 0.217 364 A C 2.052 179.650 177.584 0.023 0.000 1.181 364 A CA 1.100 53.149 52.037 0.020 0.000 0.623 364 A CB -0.611 18.402 19.000 0.021 0.000 0.818 364 A HN 0.280 nan 8.150 nan 0.000 0.443 365 L N -0.867 120.375 121.223 0.032 0.000 2.027 365 L HA -0.134 4.208 4.340 0.003 0.000 0.206 365 L C 2.740 179.616 176.870 0.010 0.000 1.074 365 L CA 1.733 56.593 54.840 0.033 0.000 0.745 365 L CB -0.774 41.327 42.059 0.071 0.000 0.898 365 L HN 0.341 nan 8.230 nan 0.000 0.433 366 T N -1.260 113.294 114.554 -0.000 0.000 2.849 366 T HA -0.198 4.154 4.350 0.003 0.000 0.270 366 T C 1.905 176.606 174.700 0.001 0.000 1.066 366 T CA 0.957 63.050 62.100 -0.013 0.000 1.130 366 T CB -0.078 68.779 68.868 -0.019 0.000 0.864 366 T HN 0.235 nan 8.240 nan 0.000 0.481 367 Q N 0.864 120.669 119.800 0.009 0.000 2.137 367 Q HA -0.000 4.341 4.340 0.003 0.000 0.198 367 Q C 2.282 178.298 176.000 0.027 0.000 0.960 367 Q CA 1.081 56.892 55.803 0.014 0.000 0.847 367 Q CB -0.096 28.649 28.738 0.012 0.000 0.915 367 Q HN 0.677 nan 8.270 nan 0.000 0.448 368 E N 0.531 120.749 120.200 0.030 0.000 2.110 368 E HA -0.137 4.215 4.350 0.003 0.000 0.193 368 E C 1.903 178.550 176.600 0.078 0.000 0.988 368 E CA 0.972 57.399 56.400 0.046 0.000 0.804 368 E CB -0.088 29.628 29.700 0.026 0.000 0.745 368 E HN 0.277 nan 8.360 nan 0.000 0.458 369 A N 1.958 124.811 122.820 0.056 0.000 1.877 369 A HA -0.218 4.103 4.320 0.003 0.000 0.216 369 A C 1.905 179.557 177.584 0.113 0.000 1.186 369 A CA 1.622 53.709 52.037 0.083 0.000 0.620 369 A CB -0.487 18.526 19.000 0.022 0.000 0.822 369 A HN 0.111 nan 8.150 nan 0.000 0.443 370 N N 0.647 119.380 118.700 0.056 0.000 2.120 370 N HA -0.120 4.622 4.740 0.003 0.000 0.188 370 N C 1.133 176.657 175.510 0.023 0.000 1.024 370 N CA 1.609 54.675 53.050 0.028 0.000 0.852 370 N CB -0.452 38.038 38.487 0.006 0.000 1.003 370 N HN 0.461 nan 8.380 nan 0.000 0.424 371 D N -0.252 120.176 120.400 0.047 0.000 2.144 371 D HA -0.103 4.539 4.640 0.003 0.000 0.200 371 D C 1.667 178.003 176.300 0.060 0.000 0.978 371 D CA 0.439 54.463 54.000 0.039 0.000 0.833 371 D CB -0.444 40.386 40.800 0.050 0.000 0.961 371 D HN 0.201 nan 8.370 nan 0.000 0.470 372 F N 1.156 121.095 119.950 -0.019 0.000 2.134 372 F HA -0.163 4.366 4.527 0.003 0.000 0.299 372 F C 2.482 178.264 175.800 -0.029 0.000 1.097 372 F CA 1.245 59.238 58.000 -0.012 0.000 1.264 372 F CB -0.230 38.774 39.000 0.008 0.000 1.001 372 F HN -0.149 nan 8.300 nan 0.000 0.479 373 S N 0.155 115.827 115.700 -0.047 0.000 2.371 373 S HA -0.164 4.308 4.470 0.003 0.000 0.224 373 S C 1.917 176.340 174.600 -0.296 0.000 1.029 373 S CA 1.396 59.507 58.200 -0.147 0.000 0.978 373 S CB -0.490 62.707 63.200 -0.005 0.000 0.833 373 S HN 0.471 nan 8.310 nan 0.000 0.466 374 N N 1.523 120.086 118.700 -0.228 0.000 2.205 374 N HA -0.070 4.672 4.740 0.003 0.000 0.186 374 N C 1.688 177.037 175.510 -0.269 0.000 1.015 374 N CA 0.965 53.862 53.050 -0.254 0.000 0.862 374 N CB -0.608 37.783 38.487 -0.160 0.000 0.986 374 N HN 0.401 nan 8.380 nan 0.000 0.429 375 L N 0.126 121.193 121.223 -0.260 0.000 2.005 375 L HA -0.048 4.294 4.340 0.003 0.000 0.207 375 L C 1.934 178.626 176.870 -0.297 0.000 1.072 375 L CA 0.953 55.646 54.840 -0.245 0.000 0.744 375 L CB -0.186 41.733 42.059 -0.233 0.000 0.895 375 L HN -0.047 nan 8.230 nan 0.000 0.433 376 I N -0.380 119.914 120.570 -0.459 0.000 2.315 376 I HA -0.290 3.882 4.170 0.003 0.000 0.248 376 I C 2.526 178.488 176.117 -0.259 0.000 1.117 376 I CA 1.346 62.414 61.300 -0.387 0.000 1.404 376 I CB -0.377 37.291 38.000 -0.553 0.000 1.071 376 I HN 0.422 nan 8.210 nan 0.000 0.419 377 Q N 0.426 119.938 119.800 -0.479 0.000 2.061 377 Q HA -0.249 4.093 4.340 0.003 0.000 0.204 377 Q C 2.264 178.060 176.000 -0.341 0.000 0.984 377 Q CA 2.204 57.525 55.803 -0.803 0.000 0.846 377 Q CB -0.212 27.743 28.738 -1.306 0.000 0.902 377 Q HN 0.526 nan 8.270 nan 0.000 0.421 378 A N 0.862 123.526 122.820 -0.260 0.000 1.877 378 A HA -0.239 4.083 4.320 0.003 0.000 0.216 378 A C 1.984 179.546 177.584 -0.036 0.000 1.186 378 A CA 1.758 53.717 52.037 -0.129 0.000 0.620 378 A CB -0.897 18.030 19.000 -0.122 0.000 0.822 378 A HN 0.583 nan 8.150 nan 0.000 0.443 379 D N -0.091 120.293 120.400 -0.027 0.000 2.084 379 D HA -0.101 4.540 4.640 0.003 0.000 0.194 379 D C 1.981 178.372 176.300 0.151 0.000 0.990 379 D CA 1.272 55.311 54.000 0.065 0.000 0.826 379 D CB -0.123 40.733 40.800 0.094 0.000 0.971 379 D HN 0.416 nan 8.370 nan 0.000 0.453 380 L N 0.326 121.643 121.223 0.158 0.000 2.191 380 L HA -0.074 4.268 4.340 0.003 0.000 0.212 380 L C 2.600 179.705 176.870 0.391 0.000 1.103 380 L CA 1.071 56.077 54.840 0.277 0.000 0.769 380 L CB -0.478 41.711 42.059 0.216 0.000 0.908 380 L HN 0.084 nan 8.230 nan 0.000 0.438 381 G N -1.092 107.885 108.800 0.295 0.000 2.408 381 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 381 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 381 G C 1.520 176.483 174.900 0.106 0.000 1.150 381 G CA 0.133 45.364 45.100 0.218 0.000 0.776 381 G HN 0.258 nan 8.290 nan 0.000 0.542 382 Q N 0.169 120.022 119.800 0.089 0.000 2.050 382 Q HA -0.028 4.314 4.340 0.003 0.000 0.202 382 Q C 2.714 178.754 176.000 0.067 0.000 0.980 382 Q CA 0.931 56.770 55.803 0.059 0.000 0.840 382 Q CB -0.280 28.490 28.738 0.053 0.000 0.898 382 Q HN 0.561 nan 8.270 nan 0.000 0.424 383 I N 0.833 121.473 120.570 0.117 0.000 2.252 383 I HA -0.282 3.890 4.170 0.003 0.000 0.245 383 I C 2.615 178.774 176.117 0.070 0.000 1.102 383 I CA 1.193 62.564 61.300 0.119 0.000 1.385 383 I CB -0.252 37.861 38.000 0.190 0.000 1.064 383 I HN 0.185 nan 8.210 nan 0.000 0.414 384 K N 1.567 121.985 120.400 0.031 0.000 2.026 384 K HA -0.197 4.125 4.320 0.003 0.000 0.208 384 K C 2.188 178.722 176.600 -0.110 0.000 1.048 384 K CA 1.676 57.870 56.287 -0.154 0.000 0.929 384 K CB -0.184 32.013 32.500 -0.504 0.000 0.713 384 K HN 0.258 nan 8.250 nan 0.000 0.439 385 A N 0.995 123.778 122.820 -0.061 0.000 1.902 385 A HA -0.197 4.125 4.320 0.003 0.000 0.217 385 A C 2.070 179.630 177.584 -0.042 0.000 1.181 385 A CA 1.579 53.587 52.037 -0.048 0.000 0.623 385 A CB -0.520 18.464 19.000 -0.027 0.000 0.818 385 A HN 0.526 nan 8.150 nan 0.000 0.443 386 Q N -0.638 119.148 119.800 -0.024 0.000 2.016 386 Q HA -0.169 4.173 4.340 0.003 0.000 0.200 386 Q C 1.610 177.568 176.000 -0.071 0.000 0.978 386 Q CA 1.474 57.253 55.803 -0.039 0.000 0.833 386 Q CB -0.250 28.486 28.738 -0.003 0.000 0.895 386 Q HN 0.555 nan 8.270 nan 0.000 0.427 387 D N 0.635 121.041 120.400 0.011 0.000 2.144 387 D HA -0.138 4.504 4.640 0.003 0.000 0.199 387 D C 1.377 177.706 176.300 0.048 0.000 0.984 387 D CA 1.025 55.084 54.000 0.099 0.000 0.834 387 D CB -0.200 40.709 40.800 0.180 0.000 0.955 387 D HN 0.153 nan 8.370 nan 0.000 0.465 388 D N 0.051 120.451 120.400 -0.001 0.000 2.097 388 D HA -0.087 4.555 4.640 0.003 0.000 0.195 388 D C 1.997 178.310 176.300 0.021 0.000 0.989 388 D CA 1.347 55.361 54.000 0.024 0.000 0.827 388 D CB -0.314 40.468 40.800 -0.031 0.000 0.966 388 D HN 0.152 nan 8.370 nan 0.000 0.456 389 A N 0.500 123.290 122.820 -0.051 0.000 1.873 389 A HA -0.097 4.225 4.320 0.003 0.000 0.215 389 A C 2.388 179.886 177.584 -0.143 0.000 1.186 389 A CA 0.961 52.950 52.037 -0.079 0.000 0.616 389 A CB -0.800 18.149 19.000 -0.085 0.000 0.823 389 A HN 0.204 nan 8.150 nan 0.000 0.442 390 L N -2.215 118.838 121.223 -0.283 0.000 2.141 390 L HA -0.136 4.206 4.340 0.003 0.000 0.209 390 L C 2.533 179.168 176.870 -0.392 0.000 1.094 390 L CA 1.467 55.997 54.840 -0.517 0.000 0.763 390 L CB -0.589 40.785 42.059 -1.141 0.000 0.908 390 L HN 0.605 nan 8.230 nan 0.000 0.437 391 Y N 1.067 121.207 120.300 -0.267 0.000 2.200 391 Y HA -0.298 4.254 4.550 0.003 0.000 0.290 391 Y C 2.488 178.391 175.900 0.004 0.000 1.137 391 Y CA 1.949 60.064 58.100 0.024 0.000 1.163 391 Y CB -0.125 38.409 38.460 0.123 0.000 0.988 391 Y HN 0.226 nan 8.280 nan 0.000 0.518 392 N N -0.444 118.194 118.700 -0.104 0.000 2.223 392 N HA -0.193 4.549 4.740 0.003 0.000 0.185 392 N C 1.421 176.827 175.510 -0.174 0.000 1.016 392 N CA 2.117 55.077 53.050 -0.150 0.000 0.863 392 N CB -0.013 38.456 38.487 -0.030 0.000 0.983 392 N HN 0.599 nan 8.380 nan 0.000 0.429 393 Q N -1.522 118.183 119.800 -0.157 0.000 2.534 393 Q HA 0.112 4.454 4.340 0.003 0.000 0.252 393 Q C 0.010 175.945 176.000 -0.108 0.000 0.850 393 Q CA -0.177 55.554 55.803 -0.120 0.000 0.974 393 Q CB 0.456 29.136 28.738 -0.097 0.000 1.205 393 Q HN 0.296 nan 8.270 nan 0.000 0.593 394 Q N 2.806 122.538 119.800 -0.114 0.000 2.307 394 Q HA 0.206 4.548 4.340 0.003 0.000 0.259 394 Q C -2.421 173.569 176.000 -0.017 0.000 0.998 394 Q CA -2.042 53.730 55.803 -0.050 0.000 0.923 394 Q CB 0.830 29.553 28.738 -0.025 0.000 1.196 394 Q HN -0.073 nan 8.270 nan 0.000 0.416 395 P HA 0.166 nan 4.420 nan 0.000 0.275 395 P C 0.138 177.456 177.300 0.031 0.000 1.227 395 P CA 0.369 63.457 63.100 -0.020 0.000 0.781 395 P CB 1.080 32.763 31.700 -0.029 0.000 0.906 396 G N 1.148 109.974 108.800 0.044 0.000 2.157 396 G HA2 -0.296 3.665 3.960 0.003 0.000 0.248 396 G HA3 -0.296 3.665 3.960 0.003 0.000 0.248 396 G C -0.150 174.784 174.900 0.057 0.000 0.979 396 G CA -0.289 44.844 45.100 0.056 0.000 0.650 396 G HN 0.576 nan 8.290 nan 0.000 0.529 397 Y N 1.602 121.904 120.300 0.003 0.000 2.442 397 Y HA 0.466 5.017 4.550 0.003 0.000 0.330 397 Y C 0.617 176.550 175.900 0.054 0.000 1.129 397 Y CA -0.134 57.984 58.100 0.031 0.000 1.365 397 Y CB 0.722 39.214 38.460 0.053 0.000 1.233 397 Y HN 0.602 nan 8.280 nan 0.000 0.529 398 A N 8.143 130.475 122.820 -0.814 0.000 2.366 398 A HA 0.402 4.723 4.320 0.003 0.000 0.322 398 A C 0.100 177.293 177.584 -0.652 0.000 1.397 398 A CA -0.765 50.924 52.037 -0.580 0.000 0.984 398 A CB -0.141 18.605 19.000 -0.423 0.000 1.149 398 A HN 0.933 nan 8.150 nan 0.000 0.540 399 R N 1.128 121.508 120.500 -0.200 0.000 2.638 399 R HA 0.037 4.379 4.340 0.003 0.000 0.268 399 R C 0.775 177.101 176.300 0.043 0.000 1.006 399 R CA 0.403 56.529 56.100 0.043 0.000 1.088 399 R CB 0.566 30.961 30.300 0.158 0.000 0.950 399 R HN 0.771 nan 8.270 nan 0.000 0.419 400 R N 1.800 122.345 120.500 0.075 0.000 2.237 400 R HA 0.200 4.542 4.340 0.003 0.000 0.195 400 R C 0.546 176.913 176.300 0.110 0.000 0.956 400 R CA 0.550 56.690 56.100 0.066 0.000 1.029 400 R CB 0.220 30.550 30.300 0.050 0.000 0.972 400 R HN 0.576 nan 8.270 nan 0.000 0.493 401 I N -3.491 117.123 120.570 0.073 0.000 3.093 401 I HA 0.354 4.526 4.170 0.003 0.000 0.308 401 I C -1.179 174.691 176.117 -0.412 0.000 1.303 401 I CA -1.416 59.866 61.300 -0.030 0.000 0.975 401 I CB 2.018 40.027 38.000 0.015 0.000 1.286 401 I HN -0.283 nan 8.210 nan 0.000 0.459 402 K N 3.044 123.064 120.400 -0.633 0.000 2.489 402 K HA 0.276 4.598 4.320 0.003 0.000 0.278 402 K C -2.280 174.110 176.600 -0.349 0.000 1.000 402 K CA -0.868 54.807 56.287 -1.019 0.000 1.012 402 K CB 0.304 32.626 32.500 -0.296 0.000 0.903 402 K HN 0.391 nan 8.250 nan 0.000 0.485 403 P HA -0.027 nan 4.420 nan 0.000 0.265 403 P C -1.036 176.288 177.300 0.039 0.000 1.187 403 P CA 0.305 63.319 63.100 -0.143 0.000 0.766 403 P CB 0.165 31.787 31.700 -0.130 0.000 0.820 404 F N 1.022 120.923 119.950 -0.082 0.000 2.650 404 F HA 0.748 5.277 4.527 0.003 0.000 0.320 404 F C -0.884 174.889 175.800 -0.045 0.000 1.091 404 F CA -1.624 56.333 58.000 -0.072 0.000 0.962 404 F CB 0.754 39.687 39.000 -0.113 0.000 1.363 404 F HN 0.206 nan 8.300 nan 0.000 0.482 405 V N -0.434 119.589 119.914 0.181 0.000 2.769 405 V HA 0.477 4.599 4.120 0.003 0.000 0.312 405 V C 0.223 176.459 176.094 0.237 0.000 1.058 405 V CA -0.807 61.555 62.300 0.103 0.000 0.952 405 V CB 1.579 33.438 31.823 0.060 0.000 1.019 405 V HN 0.913 nan 8.190 nan 0.000 0.445 406 N N 2.750 121.576 118.700 0.210 0.000 2.381 406 N HA -0.062 4.680 4.740 0.003 0.000 0.182 406 N C 1.763 177.446 175.510 0.289 0.000 1.025 406 N CA 1.513 54.768 53.050 0.342 0.000 0.888 406 N CB -0.104 38.542 38.487 0.265 0.000 0.965 406 N HN 0.999 nan 8.380 nan 0.000 0.438 407 G N 0.970 109.866 108.800 0.159 0.000 2.535 407 G HA2 -0.199 3.763 3.960 0.003 0.000 0.218 407 G HA3 -0.199 3.763 3.960 0.003 0.000 0.218 407 G C 1.021 175.964 174.900 0.072 0.000 1.122 407 G CA 0.445 45.611 45.100 0.110 0.000 0.769 407 G HN 0.207 nan 8.290 nan 0.000 0.549 408 D N -0.111 120.298 120.400 0.014 0.000 2.310 408 D HA -0.057 4.585 4.640 0.003 0.000 0.212 408 D C 1.562 177.743 176.300 -0.199 0.000 0.965 408 D CA 0.404 54.317 54.000 -0.145 0.000 0.879 408 D CB -0.204 40.431 40.800 -0.275 0.000 0.921 408 D HN 0.666 nan 8.370 nan 0.000 0.510 409 W N 1.227 122.522 121.300 -0.009 0.000 3.047 409 W HA 0.030 4.692 4.660 0.003 0.000 0.250 409 W C 1.151 177.653 176.519 -0.028 0.000 1.314 409 W CA 0.061 57.384 57.345 -0.036 0.000 1.540 409 W CB -0.195 29.249 29.460 -0.026 0.000 1.127 409 W HN -0.171 nan 8.180 nan 0.000 0.679 410 T N -2.599 112.054 114.554 0.166 0.000 2.849 410 T HA 0.190 4.541 4.350 0.003 0.000 0.284 410 T C -1.589 173.142 174.700 0.052 0.000 1.004 410 T CA -1.679 60.480 62.100 0.098 0.000 1.021 410 T CB 1.702 70.612 68.868 0.071 0.000 1.013 410 T HN -0.303 nan 8.240 nan 0.000 0.527 411 P HA 0.091 nan 4.420 nan 0.000 0.218 411 P C 1.333 178.635 177.300 0.004 0.000 1.149 411 P CA 1.633 64.742 63.100 0.015 0.000 0.817 411 P CB -0.613 31.093 31.700 0.010 0.000 0.785 412 G N 0.003 108.808 108.800 0.008 0.000 2.611 412 G HA2 -0.309 3.652 3.960 0.003 0.000 0.301 412 G HA3 -0.309 3.652 3.960 0.003 0.000 0.301 412 G C 0.477 175.381 174.900 0.006 0.000 1.233 412 G CA 0.519 45.620 45.100 0.003 0.000 0.993 412 G HN 0.129 nan 8.290 nan 0.000 0.553 413 M N 2.013 121.617 119.600 0.007 0.000 2.723 413 M HA 0.183 4.665 4.480 0.003 0.000 0.270 413 M C 2.162 178.479 176.300 0.029 0.000 1.282 413 M CA 0.930 56.243 55.300 0.022 0.000 0.995 413 M CB -0.997 31.622 32.600 0.031 0.000 1.430 413 M HN 0.519 nan 8.290 nan 0.000 0.477 414 T N 1.386 115.946 114.554 0.010 0.000 2.684 414 T HA -0.154 4.198 4.350 0.003 0.000 0.267 414 T C 2.005 176.703 174.700 -0.004 0.000 1.036 414 T CA 1.990 64.091 62.100 0.001 0.000 1.148 414 T CB 0.041 68.900 68.868 -0.015 0.000 0.863 414 T HN 0.573 nan 8.240 nan 0.000 0.436 415 A N 1.243 124.061 122.820 -0.004 0.000 1.908 415 A HA -0.213 4.109 4.320 0.003 0.000 0.218 415 A C 2.299 179.880 177.584 -0.005 0.000 1.181 415 A CA 1.837 53.868 52.037 -0.010 0.000 0.627 415 A CB -0.750 18.246 19.000 -0.006 0.000 0.818 415 A HN 0.453 nan 8.150 nan 0.000 0.445 416 Q N -0.342 119.469 119.800 0.018 0.000 2.135 416 Q HA -0.022 4.320 4.340 0.003 0.000 0.204 416 Q C 2.302 178.310 176.000 0.013 0.000 0.981 416 Q CA 1.901 57.726 55.803 0.037 0.000 0.856 416 Q CB -0.545 28.243 28.738 0.082 0.000 0.902 416 Q HN 0.680 nan 8.270 nan 0.000 0.425 417 A N 0.061 122.890 122.820 0.016 0.000 1.897 417 A HA -0.083 4.238 4.320 0.003 0.000 0.215 417 A C 1.997 179.502 177.584 -0.132 0.000 1.181 417 A CA 0.956 52.951 52.037 -0.070 0.000 0.620 417 A CB -0.568 18.447 19.000 0.026 0.000 0.821 417 A HN 0.329 nan 8.150 nan 0.000 0.443 418 L N -0.733 120.440 121.223 -0.084 0.000 2.141 418 L HA -0.151 4.191 4.340 0.003 0.000 0.209 418 L C 3.064 179.879 176.870 -0.093 0.000 1.094 418 L CA 0.861 55.642 54.840 -0.098 0.000 0.763 418 L CB -0.613 41.399 42.059 -0.078 0.000 0.908 418 L HN 0.438 nan 8.230 nan 0.000 0.437 419 A N 0.042 122.822 122.820 -0.066 0.000 1.858 419 A HA -0.168 4.154 4.320 0.003 0.000 0.216 419 A C 2.368 179.920 177.584 -0.053 0.000 1.190 419 A CA 1.890 53.898 52.037 -0.047 0.000 0.617 419 A CB -0.928 18.059 19.000 -0.022 0.000 0.827 419 A HN 0.153 nan 8.150 nan 0.000 0.443 420 V N 0.031 119.891 119.914 -0.090 0.000 2.332 420 V HA -0.278 3.844 4.120 0.003 0.000 0.248 420 V C 2.549 178.609 176.094 -0.057 0.000 1.055 420 V CA 2.147 64.394 62.300 -0.090 0.000 1.038 420 V CB -0.709 30.946 31.823 -0.279 0.000 0.651 420 V HN 0.567 nan 8.190 nan 0.000 0.450 421 L N -0.101 120.984 121.223 -0.230 0.000 2.291 421 L HA -0.044 4.298 4.340 0.003 0.000 0.214 421 L C 2.529 179.313 176.870 -0.144 0.000 1.120 421 L CA 1.067 55.678 54.840 -0.382 0.000 0.799 421 L CB -0.643 41.148 42.059 -0.447 0.000 0.925 421 L HN 0.337 nan 8.230 nan 0.000 0.446 422 A N -0.193 122.576 122.820 -0.084 0.000 2.121 422 A HA -0.169 4.153 4.320 0.003 0.000 0.218 422 A C 2.333 179.903 177.584 -0.023 0.000 1.154 422 A CA 1.861 53.868 52.037 -0.050 0.000 0.679 422 A CB -0.715 18.258 19.000 -0.045 0.000 0.795 422 A HN 0.499 nan 8.150 nan 0.000 0.458 423 T N -4.950 109.613 114.554 0.014 0.000 3.065 423 T HA 0.112 4.464 4.350 0.003 0.000 0.252 423 T C 1.147 175.678 174.700 -0.282 0.000 1.099 423 T CA 0.229 62.307 62.100 -0.037 0.000 1.063 423 T CB -0.495 68.394 68.868 0.035 0.000 0.948 423 T HN 0.151 nan 8.240 nan 0.000 0.506 424 F N 1.917 121.580 119.950 -0.478 0.000 2.771 424 F HA 0.235 4.764 4.527 0.003 0.000 0.299 424 F C 2.343 177.838 175.800 -0.508 0.000 1.177 424 F CA 0.345 57.939 58.000 -0.677 0.000 1.450 424 F CB -0.333 38.496 39.000 -0.286 0.000 1.114 424 F HN 0.229 nan 8.300 nan 0.000 0.587 425 T N -1.151 113.288 114.554 -0.191 0.000 3.054 425 T HA 0.484 4.836 4.350 0.003 0.000 0.255 425 T C 0.852 175.519 174.700 -0.055 0.000 1.035 425 T CA 0.293 62.345 62.100 -0.081 0.000 0.941 425 T CB -0.191 68.654 68.868 -0.038 0.000 1.026 425 T HN 0.102 nan 8.240 nan 0.000 0.533 426 A N 0.000 122.771 122.820 -0.082 0.000 2.254 426 A HA 0.000 4.322 4.320 0.003 0.000 0.244 426 A CA 0.000 52.058 52.037 0.036 0.000 0.836 426 A CB 0.000 19.024 19.000 0.040 0.000 0.831 426 A HN 0.000 nan 8.150 nan 0.000 0.486