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 2qzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE QAIPVTLNNE HVSYAADITI GSNKQKFNVI VDTGSSDLWV PDASVTcDKP DATA SEQUENCE RPGQSADFcK GKGIYTPKSS TTSQNLGTPF YIGYGDGSSS QGTLYKDTVG DATA SEQUENCE FGGASITKQV FADITKTSIP QGILGIGYKT NEAAGDYDNV PVTLKNQGVI DATA SEQUENCE AKNAYSLYLN SPNAATGQII FGGVDKAKYS GSLIAVPVTS DRELRITLNS DATA SEQUENCE LKAVGKNING XNIDVLLDSG TTITYLQQDV AQDIIDAFQA ELKSDGQGHT DATA SEQUENCE FYVTDcQTSG TVDFNFDNNA KISVPASEFT APLSYANGQP YPKcQLLLGI DATA SEQUENCE SDANILGDNF LRSAYLVYDL DDDKISLAQV KYTSASNIAA LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.052 176.000 0.087 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 2 A N 2.091 124.964 122.820 0.088 0.000 2.324 2 A HA 0.782 5.113 4.320 0.019 0.000 0.330 2 A C -1.067 176.597 177.584 0.134 0.000 1.165 2 A CA -0.498 51.609 52.037 0.118 0.000 0.813 2 A CB 1.034 20.092 19.000 0.098 0.000 1.197 2 A HN 0.509 nan 8.150 nan 0.000 0.484 3 I N 3.755 124.444 120.570 0.198 0.000 2.537 3 I HA 0.373 4.555 4.170 0.019 0.000 0.276 3 I C -2.446 173.825 176.117 0.256 0.000 1.063 3 I CA -2.449 58.987 61.300 0.228 0.000 1.144 3 I CB 1.776 39.944 38.000 0.281 0.000 1.252 3 I HN 0.378 nan 8.210 nan 0.000 0.480 4 P HA 0.186 nan 4.420 nan 0.000 0.271 4 P C -1.023 176.365 177.300 0.146 0.000 1.216 4 P CA 0.011 63.183 63.100 0.120 0.000 0.771 4 P CB 1.556 33.308 31.700 0.087 0.000 0.864 5 V N 3.225 123.199 119.914 0.099 0.000 2.577 5 V HA 0.231 4.362 4.120 0.019 0.000 0.303 5 V C 0.428 176.545 176.094 0.038 0.000 1.042 5 V CA -0.482 61.882 62.300 0.107 0.000 0.872 5 V CB 2.007 33.913 31.823 0.139 0.000 0.998 5 V HN 0.492 nan 8.190 nan 0.000 0.423 6 T N 6.334 120.919 114.554 0.052 0.000 2.901 6 T HA 0.474 4.836 4.350 0.019 0.000 0.301 6 T C -0.182 174.530 174.700 0.020 0.000 1.012 6 T CA 0.130 62.255 62.100 0.041 0.000 1.135 6 T CB 0.184 69.079 68.868 0.045 0.000 0.936 6 T HN 0.361 nan 8.240 nan 0.000 0.539 7 L N 4.194 125.434 121.223 0.028 0.000 2.305 7 L HA 0.398 4.749 4.340 0.019 0.000 0.284 7 L C 0.417 177.334 176.870 0.077 0.000 1.013 7 L CA -0.716 54.153 54.840 0.048 0.000 0.819 7 L CB 1.018 43.113 42.059 0.060 0.000 1.227 7 L HN 0.629 nan 8.230 nan 0.000 0.417 8 N N 2.136 120.851 118.700 0.026 0.000 2.458 8 N HA 0.042 4.793 4.740 0.019 0.000 0.270 8 N C -0.225 175.209 175.510 -0.126 0.000 1.102 8 N CA -0.414 52.618 53.050 -0.029 0.000 0.967 8 N CB 0.625 39.084 38.487 -0.046 0.000 1.078 8 N HN 0.431 nan 8.380 nan 0.000 0.471 9 N N 2.365 120.947 118.700 -0.197 0.000 2.448 9 N HA -0.019 4.732 4.740 0.019 0.000 0.250 9 N C 0.028 175.259 175.510 -0.464 0.000 1.136 9 N CA -0.013 52.706 53.050 -0.553 0.000 0.953 9 N CB 0.438 38.675 38.487 -0.417 0.000 1.251 9 N HN 0.438 nan 8.380 nan 0.000 0.502 10 E N 2.182 122.100 120.200 -0.469 0.000 2.463 10 E HA -0.058 4.304 4.350 0.019 0.000 0.191 10 E C -0.354 176.171 176.600 -0.124 0.000 1.083 10 E CA -0.123 56.146 56.400 -0.219 0.000 0.872 10 E CB -0.677 28.915 29.700 -0.181 0.000 0.966 10 E HN 0.693 nan 8.360 nan 0.000 0.491 11 H N -1.430 117.446 119.070 -0.323 0.000 2.692 11 H HA -0.167 4.401 4.556 0.020 0.000 0.316 11 H C 0.675 175.897 175.328 -0.176 0.000 1.176 11 H CA 0.686 56.600 56.048 -0.224 0.000 1.142 11 H CB -1.335 28.338 29.762 -0.148 0.000 1.475 11 H HN 0.131 nan 8.280 nan 0.000 0.423 12 V N -2.057 117.769 119.914 -0.146 0.000 3.333 12 V HA 0.061 4.193 4.120 0.019 0.000 0.257 12 V C -0.207 175.832 176.094 -0.091 0.000 1.821 12 V CA 1.022 63.276 62.300 -0.077 0.000 0.978 12 V CB 0.212 32.006 31.823 -0.047 0.000 0.948 12 V HN 0.719 nan 8.190 nan 0.000 0.348 13 S N -0.833 114.745 115.700 -0.203 0.000 2.688 13 S HA 0.804 5.285 4.470 0.019 0.000 0.275 13 S C -1.716 172.646 174.600 -0.396 0.000 1.175 13 S CA -0.529 57.589 58.200 -0.138 0.000 0.818 13 S CB 2.002 65.164 63.200 -0.064 0.000 1.157 13 S HN 0.382 nan 8.310 nan 0.000 0.482 14 Y N 0.203 120.446 120.300 -0.094 0.000 2.350 14 Y HA 0.772 5.335 4.550 0.021 0.000 0.338 14 Y C 0.365 176.198 175.900 -0.113 0.000 0.961 14 Y CA -0.349 57.685 58.100 -0.111 0.000 1.100 14 Y CB 2.016 40.399 38.460 -0.128 0.000 1.179 14 Y HN 1.113 nan 8.280 nan 0.000 0.454 15 A N 2.057 124.862 122.820 -0.024 0.000 2.330 15 A HA 0.983 5.314 4.320 0.019 0.000 0.329 15 A C -1.018 176.541 177.584 -0.042 0.000 1.135 15 A CA -0.431 51.574 52.037 -0.052 0.000 0.817 15 A CB 1.083 20.039 19.000 -0.073 0.000 1.269 15 A HN 0.830 nan 8.150 nan 0.000 0.469 16 A N 0.754 123.535 122.820 -0.066 0.000 2.454 16 A HA 0.702 5.033 4.320 0.019 0.000 0.302 16 A C -1.354 176.207 177.584 -0.038 0.000 1.079 16 A CA -0.677 51.328 52.037 -0.054 0.000 0.731 16 A CB 1.069 20.010 19.000 -0.097 0.000 1.299 16 A HN 0.707 nan 8.150 nan 0.000 0.413 17 D N 1.490 121.891 120.400 0.001 0.000 2.225 17 D HA 0.556 5.208 4.640 0.019 0.000 0.248 17 D C -0.036 176.306 176.300 0.070 0.000 1.096 17 D CA 0.392 54.408 54.000 0.027 0.000 0.863 17 D CB 1.514 42.331 40.800 0.028 0.000 1.156 17 D HN 0.635 nan 8.370 nan 0.000 0.450 18 I N -1.838 118.785 120.570 0.089 0.000 3.145 18 I HA 0.700 4.881 4.170 0.019 0.000 0.313 18 I C -0.540 175.666 176.117 0.149 0.000 1.122 18 I CA -0.824 60.561 61.300 0.141 0.000 0.987 18 I CB 2.543 40.596 38.000 0.088 0.000 1.236 18 I HN 0.235 nan 8.210 nan 0.000 0.453 19 T N 0.635 115.260 114.554 0.119 0.000 2.906 19 T HA 0.800 5.162 4.350 0.019 0.000 0.295 19 T C -0.710 174.017 174.700 0.046 0.000 1.061 19 T CA -0.659 61.509 62.100 0.112 0.000 1.000 19 T CB 2.017 70.915 68.868 0.051 0.000 1.103 19 T HN 0.622 nan 8.240 nan 0.000 0.486 20 I N 0.557 121.181 120.570 0.089 0.000 2.722 20 I HA 0.669 4.850 4.170 0.019 0.000 0.295 20 I C 0.497 176.683 176.117 0.115 0.000 1.161 20 I CA -0.536 60.734 61.300 -0.049 0.000 1.032 20 I CB 2.027 39.785 38.000 -0.403 0.000 1.244 20 I HN 1.331 nan 8.210 nan 0.000 0.421 21 G N 2.923 111.794 108.800 0.118 0.000 2.730 21 G HA2 -0.192 3.780 3.960 0.019 0.000 0.686 21 G HA3 -0.192 3.780 3.960 0.019 0.000 0.686 21 G C 0.503 175.469 174.900 0.110 0.000 1.343 21 G CA -0.096 45.119 45.100 0.192 0.000 0.826 21 G HN 0.968 nan 8.290 nan 0.000 0.582 22 S N -0.123 115.637 115.700 0.100 0.000 2.399 22 S HA -0.174 4.308 4.470 0.019 0.000 0.231 22 S C 1.721 176.350 174.600 0.047 0.000 1.022 22 S CA 1.831 60.068 58.200 0.061 0.000 0.983 22 S CB -0.262 62.970 63.200 0.054 0.000 0.803 22 S HN 1.660 nan 8.310 nan 0.000 0.480 23 N N 1.313 120.047 118.700 0.057 0.000 2.313 23 N HA 0.031 4.783 4.740 0.019 0.000 0.207 23 N C -0.565 174.966 175.510 0.036 0.000 1.141 23 N CA 0.017 53.090 53.050 0.038 0.000 0.830 23 N CB -0.631 37.875 38.487 0.031 0.000 1.008 23 N HN 0.455 nan 8.380 nan 0.000 0.481 24 K N 0.888 121.317 120.400 0.048 0.000 3.730 24 K HA -0.226 4.106 4.320 0.019 0.000 0.276 24 K C -0.744 175.877 176.600 0.035 0.000 0.904 24 K CA 0.515 56.827 56.287 0.041 0.000 0.741 24 K CB -1.343 31.167 32.500 0.016 0.000 1.542 24 K HN 0.569 nan 8.250 nan 0.000 0.446 25 Q N 1.465 121.312 119.800 0.079 0.000 2.311 25 Q HA 0.078 4.429 4.340 0.019 0.000 0.272 25 Q C -0.152 175.803 176.000 -0.076 0.000 1.012 25 Q CA 0.364 56.168 55.803 0.002 0.000 0.891 25 Q CB 0.721 29.537 28.738 0.129 0.000 1.201 25 Q HN 0.155 nan 8.270 nan 0.000 0.391 26 K N 2.247 122.485 120.400 -0.270 0.000 2.144 26 K HA 0.512 4.844 4.320 0.019 0.000 0.270 26 K C -0.882 175.370 176.600 -0.579 0.000 1.005 26 K CA -0.076 56.067 56.287 -0.240 0.000 0.932 26 K CB 0.786 33.191 32.500 -0.157 0.000 1.021 26 K HN 0.328 nan 8.250 nan 0.000 0.462 27 F N 0.284 120.190 119.950 -0.072 0.000 2.631 27 F HA 0.268 4.806 4.527 0.019 0.000 0.308 27 F C -0.186 175.555 175.800 -0.098 0.000 1.097 27 F CA -0.994 56.948 58.000 -0.096 0.000 0.952 27 F CB 1.786 40.698 39.000 -0.147 0.000 1.307 27 F HN 0.423 nan 8.300 nan 0.000 0.450 28 N N 2.010 120.758 118.700 0.081 0.000 2.524 28 N HA 0.566 5.317 4.740 0.019 0.000 0.261 28 N C -1.830 173.653 175.510 -0.046 0.000 0.998 28 N CA -0.176 52.873 53.050 -0.000 0.000 0.915 28 N CB 1.647 40.121 38.487 -0.022 0.000 1.187 28 N HN 0.547 nan 8.380 nan 0.000 0.507 29 V N 1.531 121.388 119.914 -0.096 0.000 2.864 29 V HA 0.624 4.755 4.120 0.019 0.000 0.314 29 V C 0.366 176.359 176.094 -0.169 0.000 1.073 29 V CA -0.989 61.200 62.300 -0.185 0.000 0.956 29 V CB 1.656 33.315 31.823 -0.273 0.000 1.023 29 V HN 0.388 nan 8.190 nan 0.000 0.435 30 I N 2.818 123.276 120.570 -0.186 0.000 2.471 30 I HA 0.190 4.371 4.170 0.019 0.000 0.286 30 I C -0.002 176.034 176.117 -0.136 0.000 1.079 30 I CA -0.234 60.989 61.300 -0.129 0.000 1.398 30 I CB 1.449 39.386 38.000 -0.105 0.000 1.403 30 I HN 0.459 nan 8.210 nan 0.000 0.530 31 V N 5.911 125.759 119.914 -0.109 0.000 2.427 31 V HA 0.069 4.200 4.120 0.019 0.000 0.268 31 V C -0.071 175.948 176.094 -0.124 0.000 1.046 31 V CA 0.087 62.298 62.300 -0.148 0.000 0.970 31 V CB 0.890 32.608 31.823 -0.176 0.000 1.001 31 V HN 0.628 nan 8.190 nan 0.000 0.476 32 D N 3.320 123.644 120.400 -0.127 0.000 2.462 32 D HA 0.259 4.911 4.640 0.019 0.000 0.245 32 D C 1.114 177.355 176.300 -0.098 0.000 1.122 32 D CA -0.221 53.732 54.000 -0.078 0.000 0.864 32 D CB 1.871 42.658 40.800 -0.022 0.000 1.098 32 D HN 0.595 nan 8.370 nan 0.000 0.541 33 T N -0.121 114.359 114.554 -0.124 0.000 3.118 33 T HA 0.110 4.471 4.350 0.019 0.000 0.260 33 T C 1.610 176.293 174.700 -0.028 0.000 1.139 33 T CA 0.417 62.429 62.100 -0.146 0.000 1.085 33 T CB 0.180 68.879 68.868 -0.283 0.000 0.934 33 T HN 0.311 nan 8.240 nan 0.000 0.518 34 G N 1.059 109.869 108.800 0.016 0.000 3.042 34 G HA2 0.362 4.334 3.960 0.019 0.000 0.212 34 G HA3 0.362 4.334 3.960 0.019 0.000 0.212 34 G C 0.467 175.413 174.900 0.076 0.000 1.166 34 G CA 0.180 45.317 45.100 0.061 0.000 0.767 34 G HN 0.748 nan 8.290 nan 0.000 0.546 35 S N -1.833 113.910 115.700 0.071 0.000 2.661 35 S HA 0.658 5.140 4.470 0.019 0.000 0.285 35 S C 0.115 174.772 174.600 0.096 0.000 1.138 35 S CA -0.308 57.957 58.200 0.108 0.000 0.855 35 S CB 2.056 65.350 63.200 0.156 0.000 1.136 35 S HN -0.103 nan 8.310 nan 0.000 0.484 36 S N 0.062 115.840 115.700 0.131 0.000 2.666 36 S HA 0.335 4.816 4.470 0.019 0.000 0.239 36 S C -0.820 173.877 174.600 0.162 0.000 1.031 36 S CA -0.441 57.825 58.200 0.110 0.000 1.015 36 S CB -0.036 63.211 63.200 0.079 0.000 0.981 36 S HN 0.718 nan 8.310 nan 0.000 0.547 37 D N 1.754 122.312 120.400 0.262 0.000 2.248 37 D HA 0.383 5.034 4.640 0.019 0.000 0.246 37 D C -0.929 175.521 176.300 0.251 0.000 1.027 37 D CA -0.512 53.704 54.000 0.360 0.000 0.853 37 D CB 2.336 43.476 40.800 0.567 0.000 1.243 37 D HN 0.088 nan 8.370 nan 0.000 0.462 38 L N 3.610 124.944 121.223 0.184 0.000 2.275 38 L HA 0.466 4.817 4.340 0.019 0.000 0.288 38 L C -0.954 175.972 176.870 0.093 0.000 1.046 38 L CA -0.465 54.394 54.840 0.032 0.000 0.805 38 L CB 0.599 42.638 42.059 -0.034 0.000 1.193 38 L HN 0.443 nan 8.230 nan 0.000 0.426 39 W N 6.309 127.544 121.300 -0.109 0.000 3.138 39 W HA 0.728 5.399 4.660 0.018 0.000 0.331 39 W C -1.952 174.460 176.519 -0.179 0.000 1.166 39 W CA -1.085 56.169 57.345 -0.151 0.000 1.212 39 W CB 0.977 30.339 29.460 -0.163 0.000 1.399 39 W HN 0.620 nan 8.180 nan 0.000 0.514 40 V N -0.321 119.712 119.914 0.198 0.000 3.007 40 V HA 0.689 4.821 4.120 0.019 0.000 0.311 40 V C -2.665 173.625 176.094 0.328 0.000 1.120 40 V CA -2.823 59.464 62.300 -0.023 0.000 0.980 40 V CB 2.078 33.435 31.823 -0.776 0.000 1.033 40 V HN 0.415 nan 8.190 nan 0.000 0.429 41 P HA 0.193 nan 4.420 nan 0.000 0.280 41 P C -0.676 176.790 177.300 0.276 0.000 1.244 41 P CA 0.229 63.522 63.100 0.323 0.000 0.784 41 P CB 1.087 32.954 31.700 0.278 0.000 0.913 42 D N 1.992 122.505 120.400 0.188 0.000 2.344 42 D HA 0.112 4.763 4.640 0.019 0.000 0.244 42 D C 1.308 177.668 176.300 0.100 0.000 1.134 42 D CA -0.303 53.786 54.000 0.147 0.000 0.930 42 D CB 1.542 42.377 40.800 0.058 0.000 1.175 42 D HN 0.294 nan 8.370 nan 0.000 0.437 43 A N 1.691 124.545 122.820 0.058 0.000 2.019 43 A HA -0.165 4.166 4.320 0.019 0.000 0.219 43 A C 1.901 179.491 177.584 0.010 0.000 1.164 43 A CA 1.919 53.971 52.037 0.025 0.000 0.644 43 A CB -0.455 18.540 19.000 -0.008 0.000 0.805 43 A HN 0.556 nan 8.150 nan 0.000 0.449 44 S N -0.849 114.855 115.700 0.007 0.000 2.631 44 S HA 0.240 4.721 4.470 0.019 0.000 0.217 44 S C 0.535 175.139 174.600 0.007 0.000 0.958 44 S CA 0.207 58.410 58.200 0.004 0.000 0.920 44 S CB -0.950 62.252 63.200 0.004 0.000 0.776 44 S HN 0.432 nan 8.310 nan 0.000 0.517 45 V N 2.584 122.507 119.914 0.014 0.000 2.928 45 V HA 0.183 4.315 4.120 0.019 0.000 0.307 45 V C -0.013 176.070 176.094 -0.020 0.000 1.105 45 V CA 0.763 63.066 62.300 0.005 0.000 1.223 45 V CB 0.927 32.761 31.823 0.018 0.000 0.930 45 V HN 0.575 nan 8.190 nan 0.000 0.499 46 T N 6.174 120.713 114.554 -0.025 0.000 2.770 46 T HA 0.348 4.710 4.350 0.019 0.000 0.283 46 T C -0.451 174.214 174.700 -0.058 0.000 0.988 46 T CA -0.272 61.811 62.100 -0.028 0.000 0.957 46 T CB 0.551 69.417 68.868 -0.003 0.000 0.930 46 T HN 0.843 nan 8.240 nan 0.000 0.443 47 c N 4.599 123.135 118.600 -0.106 0.000 2.281 47 c HA 0.391 4.972 4.570 0.019 0.000 0.336 47 c C 0.692 174.824 174.090 0.071 0.000 1.217 47 c CA -1.221 54.982 56.329 -0.210 0.000 1.730 47 c CB -0.956 41.142 42.510 -0.688 0.000 2.338 47 c HN 0.754 nan 8.230 nan 0.000 0.521 48 D N 1.426 121.908 120.400 0.137 0.000 2.340 48 D HA 0.162 4.813 4.640 0.019 0.000 0.251 48 D C 0.342 176.810 176.300 0.281 0.000 1.080 48 D CA -0.315 53.795 54.000 0.183 0.000 0.971 48 D CB 0.517 41.382 40.800 0.108 0.000 1.137 48 D HN 0.587 nan 8.370 nan 0.000 0.475 49 K N 0.346 120.840 120.400 0.158 0.000 3.451 49 K HA -0.131 4.200 4.320 0.019 0.000 0.273 49 K C -2.360 174.226 176.600 -0.023 0.000 0.944 49 K CA -0.160 56.172 56.287 0.075 0.000 0.734 49 K CB -0.670 31.864 32.500 0.057 0.000 1.437 49 K HN 0.272 nan 8.250 nan 0.000 0.454 50 P HA 0.039 nan 4.420 nan 0.000 0.271 50 P C -0.354 176.766 177.300 -0.300 0.000 1.216 50 P CA 0.127 63.019 63.100 -0.347 0.000 0.771 50 P CB 0.670 32.367 31.700 -0.006 0.000 0.864 51 R N 3.601 123.846 120.500 -0.426 0.000 2.827 51 R HA 0.176 4.527 4.340 0.019 0.000 0.269 51 R C -1.655 174.551 176.300 -0.156 0.000 1.048 51 R CA -1.293 54.662 56.100 -0.242 0.000 1.173 51 R CB -0.612 29.541 30.300 -0.244 0.000 1.070 51 R HN 0.461 nan 8.270 nan 0.000 0.498 52 P HA -0.071 nan 4.420 nan 0.000 0.263 52 P C 0.309 177.572 177.300 -0.061 0.000 1.195 52 P CA 0.702 63.763 63.100 -0.066 0.000 0.762 52 P CB 0.643 32.313 31.700 -0.050 0.000 0.799 53 G N 1.813 110.588 108.800 -0.043 0.000 2.162 53 G HA2 -0.271 3.700 3.960 0.019 0.000 0.260 53 G HA3 -0.271 3.700 3.960 0.019 0.000 0.260 53 G C 0.083 174.964 174.900 -0.032 0.000 0.976 53 G CA 0.150 45.231 45.100 -0.031 0.000 0.655 53 G HN 0.719 nan 8.290 nan 0.000 0.533 54 Q N 0.656 120.424 119.800 -0.054 0.000 2.241 54 Q HA 0.630 4.981 4.340 0.019 0.000 0.254 54 Q C 0.780 176.798 176.000 0.029 0.000 0.917 54 Q CA 0.050 55.822 55.803 -0.052 0.000 0.919 54 Q CB 1.078 29.692 28.738 -0.207 0.000 1.237 54 Q HN 0.366 nan 8.270 nan 0.000 0.434 55 S N 2.109 117.867 115.700 0.098 0.000 2.596 55 S HA 0.234 4.715 4.470 0.019 0.000 0.260 55 S C 0.799 175.546 174.600 0.244 0.000 1.336 55 S CA 0.411 58.690 58.200 0.132 0.000 0.993 55 S CB 0.798 64.062 63.200 0.106 0.000 0.923 55 S HN 0.768 nan 8.310 nan 0.000 0.567 56 A N 1.023 123.942 122.820 0.165 0.000 2.208 56 A HA 0.151 4.483 4.320 0.019 0.000 0.209 56 A C 0.872 178.497 177.584 0.068 0.000 1.161 56 A CA 0.616 52.747 52.037 0.157 0.000 0.782 56 A CB -0.209 18.841 19.000 0.083 0.000 0.816 56 A HN 0.783 nan 8.150 nan 0.000 0.477 57 D N -0.827 119.611 120.400 0.063 0.000 2.462 57 D HA 0.113 4.764 4.640 0.019 0.000 0.221 57 D C 1.021 177.294 176.300 -0.045 0.000 1.173 57 D CA -0.213 53.769 54.000 -0.030 0.000 0.831 57 D CB -0.270 40.529 40.800 -0.003 0.000 1.001 57 D HN 0.594 nan 8.370 nan 0.000 0.499 58 F N 0.809 120.769 119.950 0.017 0.000 2.373 58 F HA -0.153 4.385 4.527 0.019 0.000 0.300 58 F C 1.893 177.709 175.800 0.025 0.000 1.080 58 F CA 0.219 58.227 58.000 0.014 0.000 1.417 58 F CB -0.971 38.034 39.000 0.008 0.000 1.070 58 F HN 0.075 nan 8.300 nan 0.000 0.546 59 c N -0.266 117.898 118.600 -0.727 0.000 2.780 59 c HA 0.432 5.013 4.570 0.019 0.000 0.287 59 c C 1.282 175.281 174.090 -0.152 0.000 1.288 59 c CA -0.683 55.384 56.329 -0.437 0.000 1.713 59 c CB -1.523 40.620 42.510 -0.611 0.000 1.955 59 c HN 0.468 nan 8.230 nan 0.000 0.613 60 K N 0.722 121.054 120.400 -0.113 0.000 2.414 60 K HA 0.247 4.578 4.320 0.019 0.000 0.204 60 K C 1.582 178.169 176.600 -0.023 0.000 1.026 60 K CA 0.438 56.701 56.287 -0.041 0.000 1.108 60 K CB 0.530 33.003 32.500 -0.046 0.000 0.855 60 K HN 0.482 nan 8.250 nan 0.000 0.517 61 G N 0.939 109.732 108.800 -0.012 0.000 3.042 61 G HA2 -0.058 3.913 3.960 0.019 0.000 0.212 61 G HA3 -0.058 3.913 3.960 0.019 0.000 0.212 61 G C 0.852 175.740 174.900 -0.019 0.000 1.166 61 G CA 0.055 45.149 45.100 -0.011 0.000 0.767 61 G HN -0.023 nan 8.290 nan 0.000 0.546 62 K N 0.594 120.988 120.400 -0.010 0.000 2.646 62 K HA 0.477 4.809 4.320 0.019 0.000 0.206 62 K C 0.383 176.979 176.600 -0.007 0.000 1.069 62 K CA 0.246 56.526 56.287 -0.011 0.000 1.067 62 K CB 0.834 33.334 32.500 -0.001 0.000 0.807 62 K HN 0.354 nan 8.250 nan 0.000 0.482 63 G N 0.511 109.250 108.800 -0.101 0.000 2.674 63 G HA2 -0.022 3.950 3.960 0.019 0.000 0.686 63 G HA3 -0.022 3.950 3.960 0.019 0.000 0.686 63 G C -1.610 173.205 174.900 -0.142 0.000 1.195 63 G CA -1.044 43.831 45.100 -0.375 0.000 0.776 63 G HN 0.038 nan 8.290 nan 0.000 0.654 64 I N 1.124 121.525 120.570 -0.281 0.000 2.619 64 I HA 0.627 4.808 4.170 0.019 0.000 0.292 64 I C -0.800 175.491 176.117 0.290 0.000 1.100 64 I CA -1.304 60.075 61.300 0.132 0.000 1.043 64 I CB 2.008 40.025 38.000 0.028 0.000 1.239 64 I HN 0.672 nan 8.210 nan 0.000 0.420 65 Y N 5.318 125.845 120.300 0.378 0.000 2.341 65 Y HA 0.556 5.118 4.550 0.020 0.000 0.340 65 Y C -0.263 175.704 175.900 0.113 0.000 0.997 65 Y CA -0.666 57.641 58.100 0.345 0.000 1.149 65 Y CB 1.198 39.808 38.460 0.249 0.000 1.171 65 Y HN 0.525 nan 8.280 nan 0.000 0.494 66 T N 9.862 124.291 114.554 -0.209 0.000 3.154 66 T HA 0.213 4.574 4.350 0.019 0.000 0.381 66 T C -1.965 172.425 174.700 -0.517 0.000 1.368 66 T CA -1.224 60.698 62.100 -0.297 0.000 1.155 66 T CB 1.018 69.815 68.868 -0.118 0.000 1.120 66 T HN 0.474 nan 8.240 nan 0.000 0.570 67 P HA -0.168 nan 4.420 nan 0.000 0.216 67 P C 1.689 178.887 177.300 -0.170 0.000 1.154 67 P CA 1.004 63.751 63.100 -0.589 0.000 0.865 67 P CB 0.225 31.712 31.700 -0.355 0.000 0.789 68 K N -0.682 119.645 120.400 -0.122 0.000 2.209 68 K HA 0.018 4.350 4.320 0.019 0.000 0.204 68 K C 1.921 178.501 176.600 -0.033 0.000 1.048 68 K CA 1.125 57.384 56.287 -0.046 0.000 0.940 68 K CB -1.104 31.373 32.500 -0.037 0.000 0.729 68 K HN 0.128 nan 8.250 nan 0.000 0.451 69 S N 0.605 116.273 115.700 -0.053 0.000 2.607 69 S HA -0.003 4.478 4.470 0.019 0.000 0.224 69 S C 0.754 175.361 174.600 0.012 0.000 0.969 69 S CA -0.008 58.179 58.200 -0.021 0.000 0.927 69 S CB 0.074 63.258 63.200 -0.026 0.000 0.772 69 S HN 0.154 nan 8.310 nan 0.000 0.533 70 S N 1.506 117.221 115.700 0.025 0.000 2.498 70 S HA 0.280 4.761 4.470 0.019 0.000 0.317 70 S C 1.194 175.839 174.600 0.076 0.000 1.090 70 S CA -0.603 57.645 58.200 0.080 0.000 1.089 70 S CB 1.112 64.413 63.200 0.168 0.000 0.997 70 S HN 0.387 nan 8.310 nan 0.000 0.470 71 T N 0.934 115.526 114.554 0.063 0.000 3.051 71 T HA -0.069 4.292 4.350 0.019 0.000 0.269 71 T C 1.266 176.005 174.700 0.065 0.000 1.127 71 T CA 1.379 63.510 62.100 0.052 0.000 1.107 71 T CB -0.629 68.261 68.868 0.037 0.000 0.898 71 T HN 0.678 nan 8.240 nan 0.000 0.517 72 T N -0.266 114.343 114.554 0.092 0.000 3.085 72 T HA 0.304 4.666 4.350 0.019 0.000 0.264 72 T C 0.774 175.564 174.700 0.151 0.000 1.019 72 T CA -0.132 62.029 62.100 0.100 0.000 0.910 72 T CB -0.183 68.738 68.868 0.090 0.000 1.059 72 T HN 0.519 nan 8.240 nan 0.000 0.542 73 S N 1.288 117.106 115.700 0.197 0.000 2.562 73 S HA 0.333 4.814 4.470 0.019 0.000 0.281 73 S C -0.288 174.433 174.600 0.202 0.000 1.333 73 S CA -0.668 57.719 58.200 0.312 0.000 1.052 73 S CB 1.127 64.530 63.200 0.339 0.000 0.884 73 S HN 0.566 nan 8.310 nan 0.000 0.506 74 Q N 1.663 121.572 119.800 0.181 0.000 2.374 74 Q HA 0.225 4.576 4.340 0.019 0.000 0.250 74 Q C -1.637 174.097 176.000 -0.444 0.000 0.918 74 Q CA -0.510 55.252 55.803 -0.069 0.000 0.778 74 Q CB 1.078 29.785 28.738 -0.052 0.000 1.328 74 Q HN 0.806 nan 8.270 nan 0.000 0.445 75 N N 4.439 122.684 118.700 -0.759 0.000 2.420 75 N HA 0.128 4.879 4.740 0.019 0.000 0.262 75 N C 0.380 175.530 175.510 -0.599 0.000 1.144 75 N CA 0.152 52.411 53.050 -1.318 0.000 0.952 75 N CB 0.785 38.694 38.487 -0.963 0.000 1.081 75 N HN 0.772 nan 8.380 nan 0.000 0.480 76 L N 2.632 123.552 121.223 -0.504 0.000 2.558 76 L HA 0.183 4.534 4.340 0.019 0.000 0.225 76 L C 1.767 178.526 176.870 -0.184 0.000 1.128 76 L CA 0.456 55.136 54.840 -0.266 0.000 0.868 76 L CB -0.403 41.526 42.059 -0.217 0.000 1.006 76 L HN 0.815 nan 8.230 nan 0.000 0.454 77 G N -0.130 108.550 108.800 -0.199 0.000 2.377 77 G HA2 -0.327 3.644 3.960 0.019 0.000 0.250 77 G HA3 -0.327 3.644 3.960 0.019 0.000 0.250 77 G C 0.598 175.475 174.900 -0.039 0.000 1.039 77 G CA 0.596 45.636 45.100 -0.099 0.000 0.625 77 G HN 0.313 nan 8.290 nan 0.000 0.526 78 T N 4.392 118.927 114.554 -0.033 0.000 2.778 78 T HA 0.382 4.743 4.350 0.019 0.000 0.282 78 T C -1.950 172.792 174.700 0.071 0.000 0.983 78 T CA 0.296 62.408 62.100 0.019 0.000 1.193 78 T CB 0.999 69.882 68.868 0.025 0.000 0.938 78 T HN 0.241 nan 8.240 nan 0.000 0.523 79 P HA 0.253 nan 4.420 nan 0.000 0.268 79 P C -0.874 176.538 177.300 0.186 0.000 1.205 79 P CA -0.281 62.886 63.100 0.111 0.000 0.771 79 P CB 0.346 32.086 31.700 0.066 0.000 0.858 80 F N 4.517 124.493 119.950 0.043 0.000 2.507 80 F HA 0.608 5.146 4.527 0.018 0.000 0.325 80 F C -1.393 174.447 175.800 0.068 0.000 1.116 80 F CA -0.726 57.303 58.000 0.047 0.000 0.930 80 F CB 1.191 40.200 39.000 0.014 0.000 1.146 80 F HN 0.243 nan 8.300 nan 0.000 0.447 81 Y N 6.634 126.547 120.300 -0.644 0.000 2.479 81 Y HA 0.698 5.259 4.550 0.018 0.000 0.338 81 Y C -1.777 173.760 175.900 -0.604 0.000 1.055 81 Y CA -1.010 56.816 58.100 -0.457 0.000 1.023 81 Y CB 1.484 39.786 38.460 -0.264 0.000 1.287 81 Y HN 0.487 nan 8.280 nan 0.000 0.447 82 I N 5.554 125.673 120.570 -0.752 0.000 2.512 82 I HA 0.485 4.667 4.170 0.019 0.000 0.287 82 I C -0.051 175.477 176.117 -0.980 0.000 1.069 82 I CA -0.830 60.094 61.300 -0.625 0.000 1.056 82 I CB 2.020 39.723 38.000 -0.495 0.000 1.229 82 I HN 0.826 nan 8.210 nan 0.000 0.429 83 G N 5.080 113.541 108.800 -0.565 0.000 2.389 83 G HA2 0.634 4.606 3.960 0.019 0.000 0.317 83 G HA3 0.634 4.606 3.960 0.019 0.000 0.317 83 G C -1.454 173.065 174.900 -0.635 0.000 1.137 83 G CA -0.203 44.618 45.100 -0.465 0.000 0.870 83 G HN 0.437 nan 8.290 nan 0.000 0.496 84 Y N -0.059 120.234 120.300 -0.011 0.000 2.509 84 Y HA 0.453 5.014 4.550 0.018 0.000 0.341 84 Y C 1.607 177.515 175.900 0.013 0.000 1.038 84 Y CA -0.232 57.871 58.100 0.004 0.000 1.089 84 Y CB 2.189 40.650 38.460 0.002 0.000 1.241 84 Y HN 0.619 nan 8.280 nan 0.000 0.468 85 G N 0.489 109.389 108.800 0.167 0.000 2.550 85 G HA2 -0.346 3.625 3.960 0.019 0.000 0.222 85 G HA3 -0.346 3.625 3.960 0.019 0.000 0.222 85 G C 0.878 175.828 174.900 0.083 0.000 1.113 85 G CA 1.511 46.665 45.100 0.090 0.000 0.748 85 G HN 0.839 nan 8.290 nan 0.000 0.585 86 D N -0.877 119.585 120.400 0.105 0.000 2.363 86 D HA 0.258 4.909 4.640 0.019 0.000 0.226 86 D C 1.738 178.087 176.300 0.082 0.000 1.020 86 D CA 0.809 54.855 54.000 0.077 0.000 0.892 86 D CB -0.506 40.330 40.800 0.061 0.000 0.900 86 D HN 0.565 nan 8.370 nan 0.000 0.531 87 G N -0.243 108.615 108.800 0.097 0.000 2.195 87 G HA2 -0.297 3.674 3.960 0.019 0.000 0.246 87 G HA3 -0.297 3.674 3.960 0.019 0.000 0.246 87 G C 0.547 175.506 174.900 0.098 0.000 0.984 87 G CA 0.477 45.629 45.100 0.085 0.000 0.633 87 G HN 0.826 nan 8.290 nan 0.000 0.525 88 S N -0.268 115.512 115.700 0.133 0.000 2.671 88 S HA 0.875 5.356 4.470 0.019 0.000 0.272 88 S C 0.254 174.939 174.600 0.143 0.000 1.174 88 S CA 0.833 59.116 58.200 0.138 0.000 1.004 88 S CB 2.018 65.309 63.200 0.152 0.000 1.077 88 S HN 2.108 nan 8.310 nan 0.000 0.553 89 S N -1.044 114.704 115.700 0.080 0.000 2.611 89 S HA 0.630 5.111 4.470 0.019 0.000 0.268 89 S C -1.326 173.196 174.600 -0.130 0.000 1.156 89 S CA -0.955 57.127 58.200 -0.197 0.000 0.817 89 S CB 0.989 63.788 63.200 -0.668 0.000 1.122 89 S HN 0.736 nan 8.310 nan 0.000 0.466 90 S N 1.067 116.575 115.700 -0.321 0.000 2.498 90 S HA 0.620 5.101 4.470 0.019 0.000 0.317 90 S C -0.937 173.437 174.600 -0.377 0.000 1.090 90 S CA -0.662 57.339 58.200 -0.332 0.000 1.089 90 S CB 1.107 64.005 63.200 -0.503 0.000 0.997 90 S HN 0.622 nan 8.310 nan 0.000 0.470 91 Q N 0.936 120.604 119.800 -0.219 0.000 2.423 91 Q HA 0.826 5.178 4.340 0.019 0.000 0.278 91 Q C 0.102 176.110 176.000 0.015 0.000 1.097 91 Q CA -0.998 54.763 55.803 -0.071 0.000 0.809 91 Q CB 2.527 31.245 28.738 -0.034 0.000 1.391 91 Q HN 0.822 nan 8.270 nan 0.000 0.428 92 G N 0.171 109.040 108.800 0.114 0.000 2.435 92 G HA2 0.446 4.417 3.960 0.019 0.000 0.228 92 G HA3 0.446 4.417 3.960 0.019 0.000 0.228 92 G C -1.304 173.690 174.900 0.157 0.000 1.198 92 G CA 0.013 45.175 45.100 0.105 0.000 0.948 92 G HN 0.681 nan 8.290 nan 0.000 0.487 93 T N -1.662 112.977 114.554 0.141 0.000 2.896 93 T HA 0.716 5.077 4.350 0.019 0.000 0.297 93 T C -0.376 174.365 174.700 0.069 0.000 1.108 93 T CA -0.729 61.449 62.100 0.129 0.000 1.004 93 T CB 1.662 70.593 68.868 0.105 0.000 1.159 93 T HN 0.599 nan 8.240 nan 0.000 0.499 94 L N 1.931 123.144 121.223 -0.017 0.000 2.380 94 L HA 0.455 4.806 4.340 0.019 0.000 0.273 94 L C -0.723 176.007 176.870 -0.233 0.000 1.138 94 L CA -0.596 54.139 54.840 -0.175 0.000 0.832 94 L CB 0.231 42.186 42.059 -0.173 0.000 1.124 94 L HN 0.657 nan 8.230 nan 0.000 0.454 95 Y N 2.010 121.919 120.300 -0.651 0.000 2.633 95 Y HA 0.501 5.062 4.550 0.018 0.000 0.339 95 Y C -0.233 175.268 175.900 -0.665 0.000 1.045 95 Y CA -0.934 56.778 58.100 -0.646 0.000 1.098 95 Y CB 2.024 39.997 38.460 -0.812 0.000 1.296 95 Y HN 0.373 nan 8.280 nan 0.000 0.494 96 K N 1.299 121.599 120.400 -0.167 0.000 2.427 96 K HA 0.475 4.807 4.320 0.019 0.000 0.252 96 K C -1.762 174.960 176.600 0.203 0.000 0.931 96 K CA -0.794 55.481 56.287 -0.018 0.000 0.793 96 K CB 2.296 34.772 32.500 -0.039 0.000 1.211 96 K HN 0.614 nan 8.250 nan 0.000 0.426 97 D N -0.054 120.525 120.400 0.299 0.000 2.764 97 D HA 0.121 4.772 4.640 0.019 0.000 0.293 97 D C -1.292 175.109 176.300 0.167 0.000 1.287 97 D CA -0.313 53.861 54.000 0.290 0.000 0.768 97 D CB 1.862 42.935 40.800 0.455 0.000 1.288 97 D HN 0.340 nan 8.370 nan 0.000 0.426 98 T N 0.555 115.167 114.554 0.097 0.000 2.869 98 T HA 0.539 4.900 4.350 0.019 0.000 0.295 98 T C -0.101 174.573 174.700 -0.042 0.000 0.987 98 T CA -0.315 61.797 62.100 0.020 0.000 1.109 98 T CB 0.910 69.785 68.868 0.012 0.000 0.932 98 T HN 0.151 nan 8.240 nan 0.000 0.518 99 V N 2.096 121.957 119.914 -0.088 0.000 2.656 99 V HA 0.834 4.966 4.120 0.019 0.000 0.307 99 V C 0.466 176.449 176.094 -0.185 0.000 1.051 99 V CA -0.754 61.465 62.300 -0.135 0.000 0.893 99 V CB 2.055 33.802 31.823 -0.126 0.000 0.999 99 V HN 1.059 nan 8.190 nan 0.000 0.426 100 G N 3.023 111.737 108.800 -0.144 0.000 2.574 100 G HA2 0.927 4.899 3.960 0.019 0.000 0.299 100 G HA3 0.927 4.899 3.960 0.019 0.000 0.299 100 G C -1.472 173.368 174.900 -0.100 0.000 1.298 100 G CA -0.627 44.315 45.100 -0.264 0.000 0.952 100 G HN 0.986 nan 8.290 nan 0.000 0.477 101 F N -2.192 117.733 119.950 -0.041 0.000 2.765 101 F HA 0.558 5.094 4.527 0.015 0.000 0.313 101 F C 0.628 176.435 175.800 0.012 0.000 1.136 101 F CA -0.769 57.222 58.000 -0.015 0.000 0.952 101 F CB 0.905 39.893 39.000 -0.020 0.000 1.268 101 F HN 1.642 nan 8.300 nan 0.000 0.441 102 G N 0.368 109.332 108.800 0.274 0.000 2.203 102 G HA2 0.236 4.207 3.960 0.019 0.000 0.263 102 G HA3 0.236 4.207 3.960 0.019 0.000 0.263 102 G C 1.423 176.372 174.900 0.082 0.000 1.012 102 G CA 1.314 46.532 45.100 0.196 0.000 0.749 102 G HN 2.928 nan 8.290 nan 0.000 0.512 103 G N -2.391 106.427 108.800 0.030 0.000 2.179 103 G HA2 0.199 4.170 3.960 0.019 0.000 0.260 103 G HA3 0.199 4.170 3.960 0.019 0.000 0.260 103 G C 0.693 175.560 174.900 -0.056 0.000 0.977 103 G CA 1.284 46.380 45.100 -0.007 0.000 0.641 103 G HN 2.316 nan 8.290 nan 0.000 0.533 104 A N -0.668 122.077 122.820 -0.124 0.000 2.309 104 A HA 1.032 5.363 4.320 0.019 0.000 0.317 104 A C 0.292 177.688 177.584 -0.314 0.000 1.134 104 A CA 0.556 52.477 52.037 -0.193 0.000 0.866 104 A CB 1.654 20.533 19.000 -0.201 0.000 1.329 104 A HN 2.019 nan 8.150 nan 0.000 0.477 105 S N -0.782 114.751 115.700 -0.279 0.000 2.537 105 S HA 0.717 5.198 4.470 0.019 0.000 0.270 105 S C -0.855 173.611 174.600 -0.225 0.000 1.142 105 S CA -0.503 57.527 58.200 -0.282 0.000 0.870 105 S CB 0.833 63.935 63.200 -0.163 0.000 1.112 105 S HN 1.473 nan 8.310 nan 0.000 0.466 106 I N -0.138 120.306 120.570 -0.210 0.000 2.545 106 I HA 0.734 4.915 4.170 0.019 0.000 0.292 106 I C -0.186 175.892 176.117 -0.065 0.000 1.040 106 I CA -0.835 60.390 61.300 -0.125 0.000 1.068 106 I CB 2.172 40.099 38.000 -0.122 0.000 1.251 106 I HN 0.765 nan 8.210 nan 0.000 0.424 107 T N 0.851 115.386 114.554 -0.031 0.000 2.922 107 T HA 0.408 4.769 4.350 0.019 0.000 0.285 107 T C 0.225 174.938 174.700 0.021 0.000 1.005 107 T CA -0.711 61.388 62.100 -0.001 0.000 1.061 107 T CB 1.216 70.085 68.868 0.001 0.000 1.007 107 T HN 0.830 nan 8.240 nan 0.000 0.502 108 K N -0.520 119.905 120.400 0.041 0.000 3.035 108 K HA -0.196 4.135 4.320 0.019 0.000 0.262 108 K C -0.052 176.582 176.600 0.056 0.000 1.024 108 K CA 0.414 56.730 56.287 0.049 0.000 0.748 108 K CB -1.164 31.354 32.500 0.030 0.000 1.247 108 K HN 0.744 nan 8.250 nan 0.000 0.482 109 Q N 0.936 120.786 119.800 0.084 0.000 2.286 109 Q HA 0.274 4.625 4.340 0.019 0.000 0.257 109 Q C -0.469 175.611 176.000 0.135 0.000 0.941 109 Q CA -0.265 55.601 55.803 0.105 0.000 0.912 109 Q CB 1.233 30.029 28.738 0.096 0.000 1.192 109 Q HN 0.175 nan 8.270 nan 0.000 0.410 110 V N 6.933 126.848 119.914 0.002 0.000 2.583 110 V HA 0.518 4.649 4.120 0.019 0.000 0.287 110 V C -0.174 175.820 176.094 -0.167 0.000 1.051 110 V CA 0.111 62.250 62.300 -0.268 0.000 1.010 110 V CB -0.319 31.059 31.823 -0.741 0.000 0.988 110 V HN 0.756 nan 8.190 nan 0.000 0.478 111 F N 2.269 122.038 119.950 -0.302 0.000 2.741 111 F HA 0.881 5.419 4.527 0.018 0.000 0.313 111 F C -0.431 175.199 175.800 -0.283 0.000 1.153 111 F CA -1.414 56.432 58.000 -0.256 0.000 0.931 111 F CB 1.280 40.139 39.000 -0.235 0.000 1.335 111 F HN 0.539 nan 8.300 nan 0.000 0.460 112 A N 1.171 123.839 122.820 -0.253 0.000 2.290 112 A HA 0.518 4.849 4.320 0.019 0.000 0.310 112 A C -1.356 176.156 177.584 -0.119 0.000 1.202 112 A CA -0.353 51.392 52.037 -0.486 0.000 0.837 112 A CB 0.515 18.684 19.000 -1.386 0.000 1.139 112 A HN 0.824 nan 8.150 nan 0.000 0.509 113 D N 2.730 123.054 120.400 -0.126 0.000 2.396 113 D HA 0.374 5.026 4.640 0.019 0.000 0.225 113 D C -0.322 175.992 176.300 0.023 0.000 1.121 113 D CA -0.269 53.726 54.000 -0.009 0.000 0.853 113 D CB 0.327 40.978 40.800 -0.248 0.000 1.043 113 D HN 0.242 nan 8.370 nan 0.000 0.500 114 I N 4.287 124.899 120.570 0.070 0.000 2.325 114 I HA 0.126 4.307 4.170 0.019 0.000 0.291 114 I C 1.542 177.675 176.117 0.027 0.000 1.019 114 I CA -0.171 61.128 61.300 -0.002 0.000 1.302 114 I CB 0.846 38.758 38.000 -0.146 0.000 1.401 114 I HN 0.586 nan 8.210 nan 0.000 0.485 115 T N 2.037 116.596 114.554 0.008 0.000 3.023 115 T HA 0.168 4.529 4.350 0.019 0.000 0.253 115 T C 0.558 175.254 174.700 -0.007 0.000 1.038 115 T CA -0.157 61.952 62.100 0.015 0.000 0.962 115 T CB 0.451 69.336 68.868 0.029 0.000 1.018 115 T HN 0.554 nan 8.240 nan 0.000 0.521 116 K N 0.519 120.897 120.400 -0.036 0.000 2.581 116 K HA 0.530 4.861 4.320 0.019 0.000 0.249 116 K C -1.819 174.728 176.600 -0.089 0.000 0.966 116 K CA -0.342 55.919 56.287 -0.044 0.000 0.811 116 K CB 2.341 34.824 32.500 -0.027 0.000 1.223 116 K HN 0.068 nan 8.250 nan 0.000 0.438 117 T N 0.433 114.950 114.554 -0.062 0.000 2.775 117 T HA 0.215 4.577 4.350 0.019 0.000 0.320 117 T C -0.229 174.487 174.700 0.026 0.000 1.597 117 T CA -0.124 61.944 62.100 -0.053 0.000 1.022 117 T CB 1.222 70.017 68.868 -0.122 0.000 1.485 117 T HN 0.571 nan 8.240 nan 0.000 0.494 118 S N 1.496 117.242 115.700 0.075 0.000 2.559 118 S HA 0.361 4.843 4.470 0.019 0.000 0.226 118 S C 0.439 175.163 174.600 0.206 0.000 1.000 118 S CA -0.397 57.911 58.200 0.181 0.000 0.948 118 S CB 0.059 63.324 63.200 0.109 0.000 0.870 118 S HN 0.590 nan 8.310 nan 0.000 0.497 119 I N 4.136 124.775 120.570 0.116 0.000 2.342 119 I HA 0.318 4.500 4.170 0.019 0.000 0.291 119 I C -1.301 174.970 176.117 0.256 0.000 1.010 119 I CA -2.491 58.909 61.300 0.167 0.000 1.308 119 I CB 0.603 38.749 38.000 0.244 0.000 1.400 119 I HN 0.014 nan 8.210 nan 0.000 0.488 120 P HA -0.140 nan 4.420 nan 0.000 0.219 120 P C -0.082 177.274 177.300 0.093 0.000 1.146 120 P CA 1.304 64.530 63.100 0.211 0.000 0.808 120 P CB 0.507 32.356 31.700 0.248 0.000 0.779 121 Q N -1.570 118.259 119.800 0.048 0.000 2.456 121 Q HA 0.625 4.977 4.340 0.019 0.000 0.284 121 Q C -0.117 175.650 176.000 -0.390 0.000 1.061 121 Q CA -1.111 54.643 55.803 -0.081 0.000 0.799 121 Q CB 0.986 29.674 28.738 -0.083 0.000 1.445 121 Q HN -0.110 nan 8.270 nan 0.000 0.411 122 G N 0.851 109.301 108.800 -0.582 0.000 2.699 122 G HA2 0.434 4.405 3.960 0.019 0.000 0.246 122 G HA3 0.434 4.405 3.960 0.019 0.000 0.246 122 G C -0.522 173.768 174.900 -1.017 0.000 1.219 122 G CA -0.559 43.793 45.100 -1.248 0.000 0.866 122 G HN 0.534 nan 8.290 nan 0.000 0.572 123 I N -0.159 119.657 120.570 -1.257 0.000 2.545 123 I HA 0.220 4.401 4.170 0.019 0.000 0.292 123 I C -0.987 174.881 176.117 -0.415 0.000 1.040 123 I CA -0.800 60.118 61.300 -0.635 0.000 1.068 123 I CB 2.312 40.066 38.000 -0.410 0.000 1.251 123 I HN 0.270 nan 8.210 nan 0.000 0.424 124 L N 6.163 127.226 121.223 -0.266 0.000 2.321 124 L HA 0.580 4.932 4.340 0.019 0.000 0.272 124 L C 0.230 177.023 176.870 -0.128 0.000 1.050 124 L CA -0.082 54.635 54.840 -0.205 0.000 0.893 124 L CB 0.490 42.401 42.059 -0.247 0.000 1.272 124 L HN 0.608 nan 8.230 nan 0.000 0.435 125 G N 5.161 113.935 108.800 -0.043 0.000 2.364 125 G HA2 0.436 4.407 3.960 0.019 0.000 0.267 125 G HA3 0.436 4.407 3.960 0.019 0.000 0.267 125 G C 0.433 175.323 174.900 -0.016 0.000 1.233 125 G CA -0.337 44.766 45.100 0.004 0.000 0.885 125 G HN 0.858 nan 8.290 nan 0.000 0.490 126 I N 1.487 122.020 120.570 -0.062 0.000 3.707 126 I HA 0.410 4.592 4.170 0.019 0.000 0.330 126 I C 0.842 176.974 176.117 0.025 0.000 1.572 126 I CA -0.794 60.474 61.300 -0.053 0.000 1.104 126 I CB 0.454 38.326 38.000 -0.213 0.000 1.240 126 I HN 0.387 nan 8.210 nan 0.000 0.475 127 G N 0.664 109.474 108.800 0.016 0.000 2.494 127 G HA2 0.287 4.258 3.960 0.019 0.000 0.270 127 G HA3 0.287 4.258 3.960 0.019 0.000 0.270 127 G C -0.894 174.015 174.900 0.014 0.000 1.423 127 G CA -0.468 44.629 45.100 -0.006 0.000 1.055 127 G HN 0.186 nan 8.290 nan 0.000 0.536 128 Y N 0.601 120.938 120.300 0.061 0.000 2.610 128 Y HA 0.041 4.598 4.550 0.011 0.000 0.332 128 Y C 2.193 178.089 175.900 -0.005 0.000 1.201 128 Y CA 0.384 58.504 58.100 0.034 0.000 1.465 128 Y CB 0.955 39.432 38.460 0.027 0.000 1.283 128 Y HN 0.603 nan 8.280 nan 0.000 0.563 129 K N -1.024 119.474 120.400 0.164 0.000 2.360 129 K HA -0.129 4.202 4.320 0.019 0.000 0.201 129 K C 1.081 177.660 176.600 -0.035 0.000 1.046 129 K CA 1.667 57.947 56.287 -0.011 0.000 0.945 129 K CB -0.379 32.102 32.500 -0.031 0.000 0.750 129 K HN 0.718 nan 8.250 nan 0.000 0.464 130 T N -2.161 112.412 114.554 0.032 0.000 3.148 130 T HA -0.002 4.359 4.350 0.019 0.000 0.253 130 T C 0.981 175.688 174.700 0.013 0.000 1.134 130 T CA 0.228 62.324 62.100 -0.006 0.000 1.051 130 T CB -0.281 68.559 68.868 -0.046 0.000 0.959 130 T HN 0.373 nan 8.240 nan 0.000 0.525 131 N N 0.767 119.497 118.700 0.049 0.000 2.338 131 N HA 0.108 4.860 4.740 0.019 0.000 0.251 131 N C -0.741 174.802 175.510 0.055 0.000 1.199 131 N CA -0.212 52.875 53.050 0.061 0.000 0.879 131 N CB 0.524 39.077 38.487 0.110 0.000 1.159 131 N HN 0.531 nan 8.380 nan 0.000 0.514 132 E N -0.158 120.057 120.200 0.025 0.000 2.366 132 E HA 0.186 4.548 4.350 0.019 0.000 0.266 132 E C 0.805 177.460 176.600 0.092 0.000 1.051 132 E CA -0.284 56.157 56.400 0.069 0.000 0.884 132 E CB 1.097 30.776 29.700 -0.035 0.000 1.006 132 E HN 0.215 nan 8.360 nan 0.000 0.417 133 A N 2.232 125.131 122.820 0.132 0.000 2.067 133 A HA 0.175 4.507 4.320 0.019 0.000 0.219 133 A C 0.736 178.298 177.584 -0.037 0.000 1.158 133 A CA 1.500 53.499 52.037 -0.062 0.000 0.661 133 A CB -0.075 18.665 19.000 -0.434 0.000 0.801 133 A HN 0.595 nan 8.150 nan 0.000 0.452 134 A N -5.162 117.761 122.820 0.172 0.000 2.549 134 A HA 0.551 4.883 4.320 0.019 0.000 0.291 134 A C 0.860 178.651 177.584 0.345 0.000 1.034 134 A CA 0.191 52.346 52.037 0.197 0.000 0.655 134 A CB -0.448 18.653 19.000 0.168 0.000 1.299 134 A HN 1.894 nan 8.150 nan 0.000 0.427 135 G N 0.226 109.179 108.800 0.255 0.000 2.268 135 G HA2 0.008 3.979 3.960 0.019 0.000 0.240 135 G HA3 0.008 3.979 3.960 0.019 0.000 0.240 135 G C 0.387 175.478 174.900 0.317 0.000 1.010 135 G CA 1.173 46.464 45.100 0.319 0.000 0.618 135 G HN 2.627 nan 8.290 nan 0.000 0.516 136 D N -0.510 120.007 120.400 0.196 0.000 3.142 136 D HA -0.052 4.599 4.640 0.019 0.000 0.221 136 D C 0.096 176.471 176.300 0.125 0.000 1.193 136 D CA 1.957 55.998 54.000 0.068 0.000 0.900 136 D CB -1.479 39.357 40.800 0.060 0.000 0.886 136 D HN 1.573 nan 8.370 nan 0.000 0.399 137 Y N -1.305 119.034 120.300 0.066 0.000 2.705 137 Y HA 0.642 5.203 4.550 0.020 0.000 0.332 137 Y C -0.303 175.637 175.900 0.067 0.000 1.157 137 Y CA -1.644 56.491 58.100 0.058 0.000 1.091 137 Y CB 0.744 39.237 38.460 0.055 0.000 1.301 137 Y HN -0.152 nan 8.280 nan 0.000 0.488 138 D N 2.779 123.327 120.400 0.246 0.000 2.344 138 D HA 0.102 4.754 4.640 0.019 0.000 0.253 138 D C -0.180 176.278 176.300 0.262 0.000 1.255 138 D CA 0.136 54.230 54.000 0.156 0.000 0.894 138 D CB 0.091 40.979 40.800 0.146 0.000 1.067 138 D HN 0.626 nan 8.370 nan 0.000 0.492 139 N N 0.775 119.518 118.700 0.073 0.000 2.327 139 N HA -0.026 4.725 4.740 0.019 0.000 0.257 139 N C 1.304 176.906 175.510 0.153 0.000 1.281 139 N CA -0.612 52.553 53.050 0.193 0.000 0.942 139 N CB 0.158 38.670 38.487 0.042 0.000 1.199 139 N HN 0.016 nan 8.380 nan 0.000 0.532 140 V N 0.356 120.345 119.914 0.125 0.000 2.250 140 V HA -0.211 3.920 4.120 0.019 0.000 0.253 140 V C -0.672 175.417 176.094 -0.009 0.000 1.065 140 V CA 2.461 64.788 62.300 0.046 0.000 1.039 140 V CB -1.729 30.081 31.823 -0.021 0.000 0.647 140 V HN 0.653 nan 8.190 nan 0.000 0.446 141 P HA -0.092 nan 4.420 nan 0.000 0.216 141 P C 1.874 179.221 177.300 0.078 0.000 1.150 141 P CA 1.213 64.347 63.100 0.056 0.000 0.837 141 P CB -0.070 31.758 31.700 0.214 0.000 0.786 142 V N -0.587 119.376 119.914 0.081 0.000 2.358 142 V HA -0.229 3.903 4.120 0.019 0.000 0.246 142 V C 2.254 178.386 176.094 0.063 0.000 1.047 142 V CA 2.515 64.862 62.300 0.078 0.000 1.035 142 V CB -1.820 30.049 31.823 0.078 0.000 0.658 142 V HN 0.184 nan 8.190 nan 0.000 0.452 143 T N 0.465 115.055 114.554 0.059 0.000 2.788 143 T HA -0.107 4.254 4.350 0.019 0.000 0.268 143 T C 1.913 176.620 174.700 0.013 0.000 1.044 143 T CA 1.353 63.479 62.100 0.043 0.000 1.139 143 T CB -0.303 68.595 68.868 0.050 0.000 0.867 143 T HN 0.284 nan 8.240 nan 0.000 0.454 144 L N 0.735 121.955 121.223 -0.004 0.000 2.042 144 L HA -0.147 4.205 4.340 0.019 0.000 0.210 144 L C 2.715 179.594 176.870 0.015 0.000 1.076 144 L CA 1.467 56.293 54.840 -0.023 0.000 0.749 144 L CB -0.448 41.584 42.059 -0.045 0.000 0.893 144 L HN 0.237 nan 8.230 nan 0.000 0.432 145 K N 0.054 120.479 120.400 0.041 0.000 2.031 145 K HA -0.145 4.187 4.320 0.019 0.000 0.205 145 K C 1.908 178.530 176.600 0.037 0.000 1.049 145 K CA 1.339 57.657 56.287 0.050 0.000 0.939 145 K CB 0.038 32.577 32.500 0.065 0.000 0.717 145 K HN 0.226 nan 8.250 nan 0.000 0.438 146 N N 1.314 120.036 118.700 0.036 0.000 2.205 146 N HA -0.152 4.599 4.740 0.019 0.000 0.186 146 N C 0.983 176.505 175.510 0.021 0.000 1.015 146 N CA 1.178 54.246 53.050 0.031 0.000 0.862 146 N CB -0.031 38.478 38.487 0.037 0.000 0.986 146 N HN 0.376 nan 8.380 nan 0.000 0.429 147 Q N -0.588 119.219 119.800 0.012 0.000 2.247 147 Q HA 0.247 4.599 4.340 0.019 0.000 0.205 147 Q C 0.482 176.481 176.000 -0.001 0.000 0.896 147 Q CA 0.020 55.823 55.803 0.000 0.000 0.950 147 Q CB 0.359 29.089 28.738 -0.014 0.000 1.054 147 Q HN 0.383 nan 8.270 nan 0.000 0.482 148 G N 0.285 109.091 108.800 0.010 0.000 2.166 148 G HA2 -0.302 3.670 3.960 0.019 0.000 0.260 148 G HA3 -0.302 3.670 3.960 0.019 0.000 0.260 148 G C 0.796 175.703 174.900 0.013 0.000 0.986 148 G CA 0.537 45.645 45.100 0.014 0.000 0.683 148 G HN 0.341 nan 8.290 nan 0.000 0.527 149 V N 0.457 120.374 119.914 0.005 0.000 2.548 149 V HA 0.157 4.288 4.120 0.019 0.000 0.249 149 V C 1.595 177.715 176.094 0.043 0.000 1.055 149 V CA 2.039 64.341 62.300 0.005 0.000 1.065 149 V CB -0.443 31.361 31.823 -0.032 0.000 0.681 149 V HN 0.805 nan 8.190 nan 0.000 0.462 150 I N -3.916 116.690 120.570 0.059 0.000 2.828 150 I HA 0.773 4.954 4.170 0.019 0.000 0.302 150 I C 0.882 177.042 176.117 0.072 0.000 1.101 150 I CA -0.636 60.718 61.300 0.089 0.000 1.031 150 I CB 2.022 40.108 38.000 0.144 0.000 1.231 150 I HN -0.119 nan 8.210 nan 0.000 0.427 151 A N 3.776 126.639 122.820 0.072 0.000 1.968 151 A HA 0.082 4.413 4.320 0.019 0.000 0.217 151 A C 0.861 178.480 177.584 0.059 0.000 1.169 151 A CA 1.360 53.432 52.037 0.057 0.000 0.638 151 A CB -0.178 18.853 19.000 0.051 0.000 0.812 151 A HN 0.849 nan 8.150 nan 0.000 0.446 152 K N -2.096 118.348 120.400 0.073 0.000 2.548 152 K HA 0.331 4.662 4.320 0.019 0.000 0.282 152 K C -1.338 175.318 176.600 0.093 0.000 1.006 152 K CA -0.900 55.429 56.287 0.070 0.000 0.892 152 K CB 0.522 33.055 32.500 0.055 0.000 1.499 152 K HN -0.127 nan 8.250 nan 0.000 0.433 153 N N 0.677 119.428 118.700 0.086 0.000 2.605 153 N HA 0.312 5.064 4.740 0.019 0.000 0.258 153 N C -1.635 173.908 175.510 0.055 0.000 1.156 153 N CA 0.107 53.221 53.050 0.106 0.000 1.008 153 N CB 0.081 38.627 38.487 0.098 0.000 1.354 153 N HN 0.717 nan 8.380 nan 0.000 0.509 154 A N 2.584 125.453 122.820 0.082 0.000 2.594 154 A HA 0.654 4.985 4.320 0.019 0.000 0.295 154 A C -1.946 175.683 177.584 0.075 0.000 1.071 154 A CA -0.735 51.267 52.037 -0.058 0.000 0.685 154 A CB 1.057 20.041 19.000 -0.027 0.000 1.285 154 A HN 0.468 nan 8.150 nan 0.000 0.405 155 Y N -1.470 118.874 120.300 0.074 0.000 2.552 155 Y HA 0.791 5.356 4.550 0.026 0.000 0.337 155 Y C -0.391 175.503 175.900 -0.010 0.000 1.094 155 Y CA -1.205 56.885 58.100 -0.016 0.000 1.028 155 Y CB 0.889 39.233 38.460 -0.193 0.000 1.321 155 Y HN 0.463 nan 8.280 nan 0.000 0.456 156 S N 2.503 118.289 115.700 0.142 0.000 2.541 156 S HA 0.630 5.111 4.470 0.019 0.000 0.283 156 S C -1.268 173.284 174.600 -0.080 0.000 1.196 156 S CA -0.591 57.630 58.200 0.034 0.000 1.062 156 S CB 1.309 64.590 63.200 0.136 0.000 1.009 156 S HN 0.649 nan 8.310 nan 0.000 0.502 157 L N 3.884 124.988 121.223 -0.198 0.000 2.319 157 L HA 0.503 4.854 4.340 0.019 0.000 0.281 157 L C -1.521 175.145 176.870 -0.340 0.000 1.005 157 L CA -0.479 54.245 54.840 -0.193 0.000 0.828 157 L CB 0.921 42.988 42.059 0.013 0.000 1.227 157 L HN 0.720 nan 8.230 nan 0.000 0.415 158 Y N 5.560 125.644 120.300 -0.359 0.000 2.749 158 Y HA 0.381 4.943 4.550 0.019 0.000 0.343 158 Y C 0.221 176.004 175.900 -0.194 0.000 1.015 158 Y CA -0.716 57.245 58.100 -0.232 0.000 1.270 158 Y CB 0.653 39.110 38.460 -0.006 0.000 1.097 158 Y HN 0.671 nan 8.280 nan 0.000 0.571 159 L N 2.609 123.537 121.223 -0.492 0.000 2.201 159 L HA -0.136 4.215 4.340 0.019 0.000 0.212 159 L C 0.975 177.482 176.870 -0.604 0.000 1.105 159 L CA 1.088 55.502 54.840 -0.710 0.000 0.775 159 L CB -0.390 41.177 42.059 -0.819 0.000 0.913 159 L HN 0.733 nan 8.230 nan 0.000 0.440 160 N N -0.494 117.739 118.700 -0.778 0.000 6.901 160 N HA -0.189 4.563 4.740 0.019 0.000 0.422 160 N C -0.068 175.113 175.510 -0.549 0.000 0.947 160 N CA 0.743 53.340 53.050 -0.754 0.000 1.386 160 N CB -0.343 37.777 38.487 -0.610 0.000 0.815 160 N HN 0.242 nan 8.380 nan 0.000 0.301 161 S N -0.026 115.067 115.700 -1.012 0.000 2.584 161 S HA 0.345 4.827 4.470 0.019 0.000 0.270 161 S C -1.536 172.835 174.600 -0.381 0.000 1.346 161 S CA -0.142 57.499 58.200 -0.931 0.000 1.018 161 S CB 1.124 63.708 63.200 -1.028 0.000 0.899 161 S HN 0.479 nan 8.310 nan 0.000 0.542 162 P HA -0.125 nan 4.420 nan 0.000 0.216 162 P C 0.665 177.881 177.300 -0.140 0.000 1.154 162 P CA 1.333 64.356 63.100 -0.129 0.000 0.865 162 P CB -0.027 31.638 31.700 -0.059 0.000 0.789 163 N N -1.457 117.178 118.700 -0.108 0.000 2.251 163 N HA 0.195 4.946 4.740 0.019 0.000 0.217 163 N C 0.138 175.600 175.510 -0.080 0.000 1.124 163 N CA -0.068 52.964 53.050 -0.029 0.000 0.843 163 N CB 0.181 38.687 38.487 0.032 0.000 1.024 163 N HN 0.050 nan 8.380 nan 0.000 0.501 164 A N 0.282 123.006 122.820 -0.161 0.000 2.425 164 A HA 0.511 4.843 4.320 0.019 0.000 0.249 164 A C 1.387 178.907 177.584 -0.107 0.000 1.084 164 A CA 0.046 52.003 52.037 -0.132 0.000 0.781 164 A CB 0.540 19.428 19.000 -0.187 0.000 1.019 164 A HN 0.250 nan 8.150 nan 0.000 0.490 165 A N 1.865 124.653 122.820 -0.053 0.000 1.929 165 A HA 0.281 4.612 4.320 0.019 0.000 0.216 165 A C 1.333 178.892 177.584 -0.041 0.000 1.176 165 A CA 1.909 53.923 52.037 -0.039 0.000 0.628 165 A CB -0.544 18.451 19.000 -0.009 0.000 0.816 165 A HN 1.535 nan 8.150 nan 0.000 0.444 166 T N -4.799 109.746 114.554 -0.016 0.000 2.896 166 T HA 0.656 5.018 4.350 0.019 0.000 0.297 166 T C -0.050 174.664 174.700 0.024 0.000 1.108 166 T CA -0.125 61.986 62.100 0.018 0.000 1.004 166 T CB 1.628 70.516 68.868 0.034 0.000 1.159 166 T HN 0.690 nan 8.240 nan 0.000 0.499 167 G N -0.344 108.484 108.800 0.047 0.000 3.251 167 G HA2 0.707 4.678 3.960 0.019 0.000 0.248 167 G HA3 0.707 4.678 3.960 0.019 0.000 0.248 167 G C -1.551 173.396 174.900 0.078 0.000 1.320 167 G CA -0.893 44.195 45.100 -0.020 0.000 0.982 167 G HN 0.934 nan 8.290 nan 0.000 0.575 168 Q N -1.175 118.681 119.800 0.094 0.000 2.386 168 Q HA 0.545 4.897 4.340 0.019 0.000 0.274 168 Q C -2.111 173.877 176.000 -0.020 0.000 1.011 168 Q CA -0.686 55.165 55.803 0.079 0.000 0.867 168 Q CB 2.647 31.486 28.738 0.167 0.000 1.409 168 Q HN 0.627 nan 8.270 nan 0.000 0.395 169 I N 4.547 125.039 120.570 -0.130 0.000 2.433 169 I HA 0.533 4.714 4.170 0.019 0.000 0.292 169 I C -1.405 174.540 176.117 -0.286 0.000 1.001 169 I CA -1.026 60.095 61.300 -0.298 0.000 1.119 169 I CB 1.145 38.810 38.000 -0.558 0.000 1.289 169 I HN 0.695 nan 8.210 nan 0.000 0.438 170 I N 8.037 128.476 120.570 -0.217 0.000 2.405 170 I HA 0.262 4.443 4.170 0.019 0.000 0.280 170 I C -0.913 175.168 176.117 -0.059 0.000 1.027 170 I CA -0.485 60.771 61.300 -0.073 0.000 1.161 170 I CB 0.759 38.796 38.000 0.062 0.000 1.300 170 I HN 0.396 nan 8.210 nan 0.000 0.463 171 F N 3.790 123.819 119.950 0.132 0.000 2.495 171 F HA 0.327 4.861 4.527 0.013 0.000 0.365 171 F C 1.614 177.506 175.800 0.153 0.000 1.090 171 F CA 0.342 58.447 58.000 0.175 0.000 1.235 171 F CB 0.673 39.771 39.000 0.164 0.000 1.119 171 F HN 0.741 nan 8.300 nan 0.000 0.562 172 G N 2.063 111.052 108.800 0.315 0.000 2.203 172 G HA2 -0.024 3.947 3.960 0.019 0.000 0.263 172 G HA3 -0.024 3.947 3.960 0.019 0.000 0.263 172 G C 0.225 175.215 174.900 0.149 0.000 1.012 172 G CA 0.091 45.312 45.100 0.201 0.000 0.749 172 G HN 1.295 nan 8.290 nan 0.000 0.512 173 G N -2.531 106.357 108.800 0.147 0.000 2.708 173 G HA2 0.791 4.762 3.960 0.019 0.000 0.289 173 G HA3 0.791 4.762 3.960 0.019 0.000 0.289 173 G C -1.353 173.631 174.900 0.139 0.000 1.416 173 G CA 0.016 45.189 45.100 0.121 0.000 0.829 173 G HN 1.504 nan 8.290 nan 0.000 0.480 174 V N 0.013 120.008 119.914 0.136 0.000 2.817 174 V HA 0.553 4.685 4.120 0.019 0.000 0.303 174 V C -1.742 174.412 176.094 0.100 0.000 1.151 174 V CA -0.842 61.577 62.300 0.199 0.000 0.929 174 V CB 2.061 33.996 31.823 0.188 0.000 1.030 174 V HN 0.741 nan 8.190 nan 0.000 0.427 175 D N 5.137 125.577 120.400 0.066 0.000 2.411 175 D HA 0.304 4.956 4.640 0.019 0.000 0.225 175 D C 1.011 177.082 176.300 -0.382 0.000 1.156 175 D CA -0.185 53.725 54.000 -0.149 0.000 0.874 175 D CB 1.484 42.189 40.800 -0.158 0.000 1.034 175 D HN 0.642 nan 8.370 nan 0.000 0.502 176 K N 1.968 122.194 120.400 -0.291 0.000 2.442 176 K HA -0.052 4.280 4.320 0.019 0.000 0.198 176 K C 1.433 177.588 176.600 -0.742 0.000 1.042 176 K CA 0.587 56.581 56.287 -0.489 0.000 0.958 176 K CB 0.307 32.659 32.500 -0.248 0.000 0.766 176 K HN 0.300 nan 8.250 nan 0.000 0.474 177 A N 0.908 123.417 122.820 -0.519 0.000 2.178 177 A HA 0.012 4.344 4.320 0.019 0.000 0.211 177 A C 1.405 178.711 177.584 -0.463 0.000 1.157 177 A CA 0.632 52.411 52.037 -0.431 0.000 0.780 177 A CB 0.151 18.992 19.000 -0.265 0.000 0.828 177 A HN -0.017 nan 8.150 nan 0.000 0.476 178 K N -0.151 119.896 120.400 -0.588 0.000 2.504 178 K HA 0.208 4.539 4.320 0.019 0.000 0.199 178 K C -0.709 175.764 176.600 -0.212 0.000 1.028 178 K CA 0.085 56.108 56.287 -0.439 0.000 1.164 178 K CB -0.392 31.774 32.500 -0.557 0.000 0.877 178 K HN 0.758 nan 8.250 nan 0.000 0.508 179 Y N -3.907 116.229 120.300 -0.274 0.000 2.624 179 Y HA 0.535 5.096 4.550 0.018 0.000 0.334 179 Y C -0.531 175.295 175.900 -0.123 0.000 1.155 179 Y CA -1.794 56.212 58.100 -0.158 0.000 1.046 179 Y CB 0.631 39.006 38.460 -0.142 0.000 1.316 179 Y HN -0.115 nan 8.280 nan 0.000 0.457 180 S N 0.677 116.453 115.700 0.126 0.000 2.681 180 S HA 0.891 5.372 4.470 0.019 0.000 0.299 180 S C 0.438 175.137 174.600 0.165 0.000 1.113 180 S CA -0.191 58.046 58.200 0.061 0.000 1.013 180 S CB 1.057 64.271 63.200 0.023 0.000 1.076 180 S HN 2.344 nan 8.310 nan 0.000 0.534 181 G N 1.305 110.166 108.800 0.103 0.000 2.601 181 G HA2 -0.117 3.855 3.960 0.019 0.000 0.252 181 G HA3 -0.117 3.855 3.960 0.019 0.000 0.252 181 G C -0.237 174.769 174.900 0.176 0.000 1.294 181 G CA -0.121 45.043 45.100 0.106 0.000 0.912 181 G HN 1.349 nan 8.290 nan 0.000 0.574 182 S N -0.716 115.047 115.700 0.104 0.000 2.578 182 S HA 0.666 5.147 4.470 0.019 0.000 0.301 182 S C 0.348 174.906 174.600 -0.071 0.000 1.091 182 S CA -0.640 57.606 58.200 0.077 0.000 1.032 182 S CB 1.574 64.798 63.200 0.041 0.000 1.064 182 S HN 0.661 nan 8.310 nan 0.000 0.508 183 L N 2.948 124.050 121.223 -0.203 0.000 2.418 183 L HA 0.275 4.626 4.340 0.019 0.000 0.274 183 L C -0.645 176.141 176.870 -0.139 0.000 1.135 183 L CA -0.154 54.503 54.840 -0.304 0.000 0.870 183 L CB 0.145 41.981 42.059 -0.372 0.000 1.154 183 L HN 0.416 nan 8.230 nan 0.000 0.462 184 I N 3.705 124.208 120.570 -0.112 0.000 2.321 184 I HA 0.361 4.542 4.170 0.019 0.000 0.291 184 I C 0.572 176.644 176.117 -0.075 0.000 0.998 184 I CA -0.402 60.861 61.300 -0.061 0.000 1.227 184 I CB 1.277 39.265 38.000 -0.019 0.000 1.368 184 I HN 0.529 nan 8.210 nan 0.000 0.466 185 A N 7.070 129.855 122.820 -0.059 0.000 2.327 185 A HA 0.721 5.052 4.320 0.019 0.000 0.283 185 A C -0.109 177.448 177.584 -0.045 0.000 1.127 185 A CA -0.370 51.628 52.037 -0.065 0.000 0.810 185 A CB 0.940 19.910 19.000 -0.049 0.000 1.066 185 A HN 0.681 nan 8.150 nan 0.000 0.492 186 V N -0.396 119.482 119.914 -0.060 0.000 2.925 186 V HA 0.812 4.944 4.120 0.019 0.000 0.311 186 V C -2.963 173.113 176.094 -0.031 0.000 1.104 186 V CA -2.415 59.866 62.300 -0.031 0.000 0.954 186 V CB 2.075 33.881 31.823 -0.028 0.000 1.022 186 V HN 0.769 nan 8.190 nan 0.000 0.427 187 P HA 0.254 nan 4.420 nan 0.000 0.275 187 P C -0.280 177.030 177.300 0.018 0.000 1.227 187 P CA -0.045 63.060 63.100 0.009 0.000 0.781 187 P CB 1.553 33.263 31.700 0.017 0.000 0.906 188 V N 3.491 123.429 119.914 0.040 0.000 2.508 188 V HA 0.041 4.172 4.120 0.019 0.000 0.281 188 V C 1.878 178.011 176.094 0.066 0.000 1.041 188 V CA 0.671 63.015 62.300 0.074 0.000 1.016 188 V CB 0.311 32.232 31.823 0.164 0.000 0.984 188 V HN 0.739 nan 8.190 nan 0.000 0.478 189 T N 0.099 114.691 114.554 0.064 0.000 3.107 189 T HA 0.135 4.497 4.350 0.019 0.000 0.249 189 T C 0.603 175.330 174.700 0.045 0.000 1.096 189 T CA 0.269 62.398 62.100 0.049 0.000 1.012 189 T CB 0.174 69.072 68.868 0.050 0.000 0.977 189 T HN 0.531 nan 8.240 nan 0.000 0.527 190 S N 1.091 116.828 115.700 0.060 0.000 2.526 190 S HA 0.409 4.891 4.470 0.019 0.000 0.293 190 S C 0.182 174.773 174.600 -0.016 0.000 1.092 190 S CA -0.668 57.556 58.200 0.040 0.000 0.980 190 S CB 1.502 64.748 63.200 0.076 0.000 1.048 190 S HN 0.279 nan 8.310 nan 0.000 0.483 191 D N 3.477 123.835 120.400 -0.070 0.000 2.312 191 D HA 0.022 4.673 4.640 0.019 0.000 0.211 191 D C 1.263 177.396 176.300 -0.278 0.000 0.964 191 D CA 0.756 54.649 54.000 -0.179 0.000 0.877 191 D CB 0.016 40.745 40.800 -0.118 0.000 0.924 191 D HN 0.533 nan 8.370 nan 0.000 0.515 192 R N -0.806 119.630 120.500 -0.105 0.000 2.517 192 R HA 0.290 4.642 4.340 0.019 0.000 0.265 192 R C 0.075 176.513 176.300 0.230 0.000 0.921 192 R CA -0.119 55.976 56.100 -0.007 0.000 1.054 192 R CB 1.217 31.526 30.300 0.014 0.000 1.340 192 R HN 0.123 nan 8.270 nan 0.000 0.551 193 E N 0.751 121.092 120.200 0.234 0.000 2.277 193 E HA 0.280 4.641 4.350 0.019 0.000 0.266 193 E C -0.824 175.957 176.600 0.301 0.000 0.901 193 E CA -0.695 55.861 56.400 0.260 0.000 0.782 193 E CB 2.422 32.212 29.700 0.150 0.000 1.228 193 E HN -0.033 nan 8.360 nan 0.000 0.424 194 L N 3.119 124.474 121.223 0.220 0.000 2.437 194 L HA 0.221 4.573 4.340 0.019 0.000 0.243 194 L C 0.236 177.197 176.870 0.152 0.000 1.346 194 L CA 0.244 55.196 54.840 0.188 0.000 1.233 194 L CB -0.642 41.530 42.059 0.188 0.000 1.436 194 L HN 0.175 nan 8.230 nan 0.000 0.416 195 R N 2.191 122.771 120.500 0.134 0.000 2.668 195 R HA 0.788 5.140 4.340 0.019 0.000 0.279 195 R C -0.452 175.886 176.300 0.064 0.000 0.976 195 R CA -0.720 55.435 56.100 0.092 0.000 0.978 195 R CB 2.358 32.715 30.300 0.094 0.000 1.133 195 R HN 0.340 nan 8.270 nan 0.000 0.484 196 I N -2.802 117.796 120.570 0.048 0.000 3.074 196 I HA 0.476 4.657 4.170 0.019 0.000 0.310 196 I C -0.613 175.579 176.117 0.126 0.000 1.153 196 I CA -0.987 60.340 61.300 0.045 0.000 0.993 196 I CB 2.528 40.494 38.000 -0.057 0.000 1.237 196 I HN 0.285 nan 8.210 nan 0.000 0.443 197 T N 4.543 119.186 114.554 0.148 0.000 2.737 197 T HA 0.344 4.705 4.350 0.019 0.000 0.296 197 T C -0.307 174.553 174.700 0.267 0.000 0.922 197 T CA -0.083 62.115 62.100 0.163 0.000 1.079 197 T CB 0.529 69.458 68.868 0.103 0.000 0.892 197 T HN 0.432 nan 8.240 nan 0.000 0.514 198 L N 4.875 126.206 121.223 0.181 0.000 2.268 198 L HA 0.389 4.741 4.340 0.019 0.000 0.289 198 L C 0.816 177.638 176.870 -0.080 0.000 1.064 198 L CA -0.107 54.725 54.840 -0.014 0.000 0.824 198 L CB 0.032 42.079 42.059 -0.020 0.000 1.202 198 L HN 0.373 nan 8.230 nan 0.000 0.433 199 N N 1.731 120.360 118.700 -0.118 0.000 2.106 199 N HA -0.048 4.703 4.740 0.019 0.000 0.188 199 N C 0.032 175.470 175.510 -0.120 0.000 1.029 199 N CA 1.256 54.255 53.050 -0.084 0.000 0.848 199 N CB 0.037 38.487 38.487 -0.061 0.000 1.007 199 N HN 0.796 nan 8.380 nan 0.000 0.423 200 S N -1.861 113.725 115.700 -0.190 0.000 2.636 200 S HA 0.691 5.173 4.470 0.019 0.000 0.266 200 S C -1.646 172.784 174.600 -0.283 0.000 1.147 200 S CA -1.058 57.026 58.200 -0.194 0.000 0.815 200 S CB 1.102 64.214 63.200 -0.146 0.000 1.119 200 S HN -0.060 nan 8.310 nan 0.000 0.470 201 L N 0.328 121.371 121.223 -0.300 0.000 2.341 201 L HA 0.781 5.133 4.340 0.019 0.000 0.254 201 L C -0.742 175.934 176.870 -0.324 0.000 1.040 201 L CA -0.633 53.952 54.840 -0.425 0.000 0.837 201 L CB 1.761 43.457 42.059 -0.605 0.000 1.425 201 L HN 0.946 nan 8.230 nan 0.000 0.414 202 K N 0.502 120.696 120.400 -0.343 0.000 2.507 202 K HA 0.900 5.231 4.320 0.019 0.000 0.251 202 K C -1.865 174.561 176.600 -0.291 0.000 0.943 202 K CA -0.424 55.710 56.287 -0.255 0.000 0.794 202 K CB 1.915 34.311 32.500 -0.173 0.000 1.188 202 K HN 0.796 nan 8.250 nan 0.000 0.428 203 A N 2.870 125.502 122.820 -0.313 0.000 2.402 203 A HA 0.490 4.821 4.320 0.019 0.000 0.291 203 A C -0.316 176.989 177.584 -0.465 0.000 1.051 203 A CA -0.575 51.214 52.037 -0.414 0.000 0.716 203 A CB 1.248 19.941 19.000 -0.511 0.000 1.223 203 A HN 0.799 nan 8.150 nan 0.000 0.425 204 V N 1.619 121.279 119.914 -0.423 0.000 5.820 204 V HA -0.235 3.897 4.120 0.019 0.000 0.300 204 V C 1.695 177.652 176.094 -0.228 0.000 0.585 204 V CA 1.691 63.787 62.300 -0.340 0.000 0.629 204 V CB -2.206 29.324 31.823 -0.489 0.000 0.291 204 V HN 2.887 nan 8.190 nan 0.000 0.887 205 G N -0.371 108.325 108.800 -0.173 0.000 2.175 205 G HA2 -0.356 3.616 3.960 0.019 0.000 0.265 205 G HA3 -0.356 3.616 3.960 0.019 0.000 0.265 205 G C 0.082 174.901 174.900 -0.135 0.000 0.979 205 G CA 0.950 45.973 45.100 -0.129 0.000 0.663 205 G HN 0.992 nan 8.290 nan 0.000 0.533 206 K N 0.565 120.860 120.400 -0.175 0.000 2.274 206 K HA 0.401 4.733 4.320 0.019 0.000 0.262 206 K C -0.292 176.209 176.600 -0.165 0.000 0.961 206 K CA -0.865 55.326 56.287 -0.160 0.000 0.833 206 K CB 0.428 32.823 32.500 -0.176 0.000 1.102 206 K HN 0.106 nan 8.250 nan 0.000 0.436 207 N N 4.765 123.385 118.700 -0.133 0.000 2.422 207 N HA 0.227 4.978 4.740 0.019 0.000 0.264 207 N C -0.603 174.827 175.510 -0.134 0.000 1.063 207 N CA 0.053 53.023 53.050 -0.133 0.000 0.959 207 N CB 0.855 39.280 38.487 -0.102 0.000 1.087 207 N HN 0.457 nan 8.380 nan 0.000 0.483 208 I N 1.818 122.292 120.570 -0.159 0.000 2.433 208 I HA 0.192 4.373 4.170 0.019 0.000 0.292 208 I C 0.184 176.219 176.117 -0.136 0.000 1.001 208 I CA -0.921 60.289 61.300 -0.149 0.000 1.119 208 I CB 1.429 39.321 38.000 -0.179 0.000 1.289 208 I HN 0.207 nan 8.210 nan 0.000 0.438 209 N N 3.725 122.363 118.700 -0.104 0.000 2.518 209 N HA 0.303 5.055 4.740 0.019 0.000 0.266 209 N C 0.013 175.469 175.510 -0.090 0.000 1.196 209 N CA 0.163 53.160 53.050 -0.087 0.000 0.947 209 N CB 1.637 40.087 38.487 -0.063 0.000 1.098 209 N HN 0.850 nan 8.380 nan 0.000 0.450 213 I N -2.827 117.754 120.570 0.018 0.000 2.730 213 I HA 0.669 4.850 4.170 0.019 0.000 0.298 213 I C -1.035 175.118 176.117 0.060 0.000 1.089 213 I CA -0.858 60.464 61.300 0.035 0.000 1.041 213 I CB 2.101 40.121 38.000 0.034 0.000 1.235 213 I HN -0.202 nan 8.210 nan 0.000 0.423 214 D N 5.555 125.993 120.400 0.063 0.000 2.380 214 D HA 0.340 4.991 4.640 0.019 0.000 0.230 214 D C 0.056 176.407 176.300 0.086 0.000 1.154 214 D CA 0.018 54.065 54.000 0.078 0.000 0.859 214 D CB 1.864 42.703 40.800 0.066 0.000 1.045 214 D HN 0.522 nan 8.370 nan 0.000 0.495 215 V N 0.398 120.375 119.914 0.104 0.000 2.539 215 V HA 0.466 4.598 4.120 0.019 0.000 0.292 215 V C -0.079 176.067 176.094 0.087 0.000 1.045 215 V CA -1.125 61.234 62.300 0.099 0.000 0.945 215 V CB 1.646 33.532 31.823 0.105 0.000 0.993 215 V HN 0.266 nan 8.190 nan 0.000 0.464 216 L N 5.376 126.655 121.223 0.094 0.000 2.281 216 L HA 0.451 4.802 4.340 0.019 0.000 0.285 216 L C -0.083 176.855 176.870 0.113 0.000 1.074 216 L CA 0.007 54.910 54.840 0.106 0.000 0.817 216 L CB 0.565 42.690 42.059 0.110 0.000 1.168 216 L HN 0.722 nan 8.230 nan 0.000 0.434 217 L N 5.242 126.546 121.223 0.136 0.000 2.387 217 L HA 0.252 4.603 4.340 0.019 0.000 0.267 217 L C -0.400 176.614 176.870 0.240 0.000 1.197 217 L CA -0.216 54.733 54.840 0.182 0.000 1.070 217 L CB -0.190 41.952 42.059 0.138 0.000 1.349 217 L HN 0.612 nan 8.230 nan 0.000 0.422 218 D N 0.550 121.055 120.400 0.174 0.000 2.412 218 D HA 0.089 4.740 4.640 0.019 0.000 0.224 218 D C 1.245 177.610 176.300 0.107 0.000 1.093 218 D CA -0.264 53.815 54.000 0.130 0.000 0.850 218 D CB 1.478 42.349 40.800 0.119 0.000 1.046 218 D HN 0.385 nan 8.370 nan 0.000 0.507 219 S N 1.724 117.457 115.700 0.055 0.000 2.447 219 S HA -0.033 4.449 4.470 0.019 0.000 0.233 219 S C 1.844 176.479 174.600 0.058 0.000 1.006 219 S CA 0.532 58.745 58.200 0.021 0.000 0.957 219 S CB -0.012 63.144 63.200 -0.074 0.000 0.773 219 S HN 0.429 nan 8.310 nan 0.000 0.507 220 G N 0.431 109.262 108.800 0.052 0.000 2.920 220 G HA2 0.286 4.257 3.960 0.019 0.000 0.208 220 G HA3 0.286 4.257 3.960 0.019 0.000 0.208 220 G C 0.070 175.021 174.900 0.084 0.000 1.159 220 G CA 0.040 45.175 45.100 0.060 0.000 0.784 220 G HN 0.481 nan 8.290 nan 0.000 0.535 221 T N 0.068 114.687 114.554 0.110 0.000 2.807 221 T HA 0.364 4.725 4.350 0.019 0.000 0.279 221 T C 1.300 176.092 174.700 0.153 0.000 0.993 221 T CA -0.399 61.788 62.100 0.145 0.000 0.970 221 T CB 1.977 70.956 68.868 0.186 0.000 0.950 221 T HN -0.021 nan 8.240 nan 0.000 0.441 222 T N 3.343 117.986 114.554 0.149 0.000 2.701 222 T HA 0.047 4.409 4.350 0.019 0.000 0.263 222 T C 1.309 176.055 174.700 0.076 0.000 1.040 222 T CA 1.119 63.280 62.100 0.102 0.000 1.147 222 T CB -0.252 68.659 68.868 0.073 0.000 0.865 222 T HN 0.716 nan 8.240 nan 0.000 0.426 223 I N -1.153 119.474 120.570 0.095 0.000 4.030 223 I HA 0.556 4.737 4.170 0.019 0.000 0.248 223 I C -0.625 175.498 176.117 0.010 0.000 1.284 223 I CA -1.063 60.216 61.300 -0.035 0.000 1.223 223 I CB 1.254 39.159 38.000 -0.158 0.000 1.446 223 I HN -0.225 nan 8.210 nan 0.000 0.519 224 T N 0.487 114.982 114.554 -0.099 0.000 2.829 224 T HA 0.585 4.946 4.350 0.019 0.000 0.280 224 T C -1.494 173.104 174.700 -0.169 0.000 0.999 224 T CA -0.069 62.067 62.100 0.061 0.000 0.983 224 T CB 0.868 69.935 68.868 0.332 0.000 0.968 224 T HN 0.358 nan 8.240 nan 0.000 0.446 225 Y N 2.633 123.028 120.300 0.157 0.000 2.338 225 Y HA 0.633 5.194 4.550 0.018 0.000 0.333 225 Y C -0.650 175.318 175.900 0.114 0.000 0.968 225 Y CA -1.272 56.907 58.100 0.131 0.000 1.123 225 Y CB 1.118 39.643 38.460 0.108 0.000 1.165 225 Y HN 0.276 nan 8.280 nan 0.000 0.452 226 L N 2.635 123.986 121.223 0.212 0.000 2.333 226 L HA 0.462 4.813 4.340 0.019 0.000 0.263 226 L C -0.213 176.729 176.870 0.118 0.000 1.014 226 L CA -1.605 53.321 54.840 0.144 0.000 0.820 226 L CB 1.987 44.103 42.059 0.095 0.000 1.352 226 L HN 0.725 nan 8.230 nan 0.000 0.421 227 Q N 0.636 120.489 119.800 0.087 0.000 2.432 227 Q HA 0.050 4.402 4.340 0.019 0.000 0.264 227 Q C 0.503 176.535 176.000 0.053 0.000 1.035 227 Q CA -0.405 55.441 55.803 0.071 0.000 0.908 227 Q CB 0.747 29.517 28.738 0.053 0.000 1.280 227 Q HN 0.453 nan 8.270 nan 0.000 0.455 228 Q N 1.965 121.798 119.800 0.055 0.000 2.028 228 Q HA -0.309 4.042 4.340 0.019 0.000 0.213 228 Q C 1.596 177.608 176.000 0.019 0.000 1.017 228 Q CA 2.836 58.665 55.803 0.044 0.000 0.875 228 Q CB -0.567 28.198 28.738 0.045 0.000 0.962 228 Q HN 1.049 nan 8.270 nan 0.000 0.413 229 D N -1.029 119.378 120.400 0.013 0.000 2.123 229 D HA -0.125 4.527 4.640 0.019 0.000 0.196 229 D C 2.007 178.296 176.300 -0.018 0.000 0.992 229 D CA 1.699 55.697 54.000 -0.003 0.000 0.833 229 D CB -0.690 40.108 40.800 -0.003 0.000 0.954 229 D HN 0.242 nan 8.370 nan 0.000 0.455 230 V N 1.539 121.445 119.914 -0.014 0.000 2.379 230 V HA -0.114 4.017 4.120 0.019 0.000 0.245 230 V C 2.980 179.048 176.094 -0.042 0.000 1.044 230 V CA 1.677 63.958 62.300 -0.033 0.000 1.036 230 V CB -0.917 30.892 31.823 -0.022 0.000 0.664 230 V HN 0.389 nan 8.190 nan 0.000 0.453 231 A N -0.393 122.414 122.820 -0.021 0.000 1.902 231 A HA -0.301 4.030 4.320 0.019 0.000 0.217 231 A C 2.169 179.703 177.584 -0.084 0.000 1.181 231 A CA 2.187 54.200 52.037 -0.039 0.000 0.623 231 A CB -0.553 18.445 19.000 -0.002 0.000 0.818 231 A HN 0.519 nan 8.150 nan 0.000 0.443 232 Q N 0.115 119.877 119.800 -0.064 0.000 2.170 232 Q HA -0.155 4.196 4.340 0.019 0.000 0.203 232 Q C 1.309 177.264 176.000 -0.076 0.000 0.976 232 Q CA 1.916 57.675 55.803 -0.075 0.000 0.858 232 Q CB -0.302 28.416 28.738 -0.035 0.000 0.907 232 Q HN 0.622 nan 8.270 nan 0.000 0.433 233 D N -0.570 119.787 120.400 -0.071 0.000 2.144 233 D HA -0.087 4.564 4.640 0.019 0.000 0.200 233 D C 1.756 177.999 176.300 -0.096 0.000 0.978 233 D CA 0.976 54.928 54.000 -0.081 0.000 0.833 233 D CB 0.012 40.761 40.800 -0.086 0.000 0.961 233 D HN 0.370 nan 8.370 nan 0.000 0.470 234 I N 0.625 121.141 120.570 -0.091 0.000 2.252 234 I HA -0.188 3.993 4.170 0.019 0.000 0.245 234 I C 2.394 178.530 176.117 0.032 0.000 1.102 234 I CA 0.589 61.855 61.300 -0.057 0.000 1.385 234 I CB -0.099 37.872 38.000 -0.049 0.000 1.064 234 I HN -0.068 nan 8.210 nan 0.000 0.414 235 I N 0.903 121.438 120.570 -0.060 0.000 2.208 235 I HA -0.309 3.872 4.170 0.019 0.000 0.245 235 I C 1.959 178.059 176.117 -0.029 0.000 1.097 235 I CA 1.406 62.643 61.300 -0.106 0.000 1.363 235 I CB -0.461 37.345 38.000 -0.325 0.000 1.051 235 I HN 0.250 nan 8.210 nan 0.000 0.413 236 D N 0.957 121.327 120.400 -0.051 0.000 2.178 236 D HA -0.092 4.559 4.640 0.019 0.000 0.202 236 D C 2.242 178.508 176.300 -0.058 0.000 0.974 236 D CA 1.338 55.312 54.000 -0.043 0.000 0.841 236 D CB -0.124 40.645 40.800 -0.051 0.000 0.953 236 D HN 0.339 nan 8.370 nan 0.000 0.478 237 A N 0.063 122.821 122.820 -0.103 0.000 1.930 237 A HA -0.118 4.214 4.320 0.019 0.000 0.217 237 A C 1.729 179.155 177.584 -0.262 0.000 1.175 237 A CA 0.846 52.752 52.037 -0.217 0.000 0.627 237 A CB -0.736 18.062 19.000 -0.335 0.000 0.815 237 A HN 0.151 nan 8.150 nan 0.000 0.443 238 F N -0.495 119.405 119.950 -0.083 0.000 2.789 238 F HA 0.123 4.661 4.527 0.018 0.000 0.300 238 F C 0.915 176.695 175.800 -0.034 0.000 1.132 238 F CA 0.821 58.789 58.000 -0.053 0.000 1.404 238 F CB -0.201 38.768 39.000 -0.053 0.000 1.114 238 F HN 0.314 nan 8.300 nan 0.000 0.584 239 Q N -0.387 119.470 119.800 0.094 0.000 2.457 239 Q HA -0.218 4.133 4.340 0.019 0.000 0.283 239 Q C 0.274 176.323 176.000 0.083 0.000 1.234 239 Q CA 0.162 56.000 55.803 0.059 0.000 0.877 239 Q CB -1.730 27.034 28.738 0.042 0.000 1.250 239 Q HN 0.390 nan 8.270 nan 0.000 0.481 240 A N 1.264 124.138 122.820 0.090 0.000 2.366 240 A HA 0.425 4.756 4.320 0.019 0.000 0.249 240 A C 0.388 178.032 177.584 0.099 0.000 1.084 240 A CA -0.046 52.042 52.037 0.085 0.000 0.794 240 A CB 0.449 19.469 19.000 0.033 0.000 1.034 240 A HN 0.338 nan 8.150 nan 0.000 0.491 241 E N 1.209 121.479 120.200 0.117 0.000 2.256 241 E HA 0.487 4.848 4.350 0.019 0.000 0.268 241 E C -1.235 175.384 176.600 0.033 0.000 0.877 241 E CA -1.024 55.431 56.400 0.092 0.000 0.757 241 E CB 1.607 31.324 29.700 0.028 0.000 1.183 241 E HN 0.431 nan 8.360 nan 0.000 0.418 242 L N 2.308 123.543 121.223 0.020 0.000 2.499 242 L HA 0.161 4.512 4.340 0.019 0.000 0.281 242 L C -0.340 176.329 176.870 -0.334 0.000 1.234 242 L CA 0.866 55.541 54.840 -0.274 0.000 0.839 242 L CB 0.133 42.094 42.059 -0.163 0.000 1.104 242 L HN 0.535 nan 8.230 nan 0.000 0.500 243 K N 0.858 120.946 120.400 -0.520 0.000 2.466 243 K HA 0.456 4.787 4.320 0.019 0.000 0.277 243 K C -1.245 175.297 176.600 -0.096 0.000 1.039 243 K CA -0.566 55.468 56.287 -0.422 0.000 0.904 243 K CB 1.807 33.797 32.500 -0.849 0.000 1.506 243 K HN 0.628 nan 8.250 nan 0.000 0.441 244 S N -0.128 115.648 115.700 0.126 0.000 2.462 244 S HA 0.349 4.831 4.470 0.019 0.000 0.294 244 S C -0.317 174.484 174.600 0.335 0.000 1.144 244 S CA -0.673 57.645 58.200 0.198 0.000 1.088 244 S CB 1.533 64.781 63.200 0.079 0.000 1.009 244 S HN 0.469 nan 8.310 nan 0.000 0.484 245 D N 1.701 122.199 120.400 0.165 0.000 2.387 245 D HA 0.368 5.020 4.640 0.019 0.000 0.255 245 D C 1.477 177.732 176.300 -0.074 0.000 1.081 245 D CA -0.283 53.672 54.000 -0.075 0.000 0.994 245 D CB 1.678 42.417 40.800 -0.102 0.000 1.127 245 D HN 0.627 nan 8.370 nan 0.000 0.513 246 G N 0.405 109.132 108.800 -0.121 0.000 2.469 246 G HA2 -0.299 3.672 3.960 0.019 0.000 0.219 246 G HA3 -0.299 3.672 3.960 0.019 0.000 0.219 246 G C 1.198 176.062 174.900 -0.061 0.000 1.150 246 G CA 0.872 45.925 45.100 -0.079 0.000 0.763 246 G HN 0.595 nan 8.290 nan 0.000 0.561 247 Q N 0.179 119.949 119.800 -0.051 0.000 2.403 247 Q HA 0.334 4.686 4.340 0.019 0.000 0.203 247 Q C 0.898 176.776 176.000 -0.203 0.000 0.932 247 Q CA 0.434 56.202 55.803 -0.059 0.000 0.945 247 Q CB -0.208 28.562 28.738 0.054 0.000 1.045 247 Q HN 0.477 nan 8.270 nan 0.000 0.511 248 G N 2.084 110.787 108.800 -0.162 0.000 2.636 248 G HA2 -0.206 3.766 3.960 0.019 0.000 0.261 248 G HA3 -0.206 3.766 3.960 0.019 0.000 0.261 248 G C -0.842 173.824 174.900 -0.389 0.000 1.018 248 G CA 0.175 45.153 45.100 -0.203 0.000 1.308 248 G HN 0.473 nan 8.290 nan 0.000 0.514 249 H N -0.584 118.504 119.070 0.029 0.000 2.959 249 H HA 0.688 5.256 4.556 0.019 0.000 0.296 249 H C 0.469 175.850 175.328 0.087 0.000 1.421 249 H CA 0.060 56.132 56.048 0.040 0.000 1.206 249 H CB 1.486 31.259 29.762 0.018 0.000 1.891 249 H HN 0.636 nan 8.280 nan 0.000 0.573 250 T N 0.004 114.695 114.554 0.229 0.000 2.727 250 T HA 0.516 4.878 4.350 0.019 0.000 0.298 250 T C -0.391 174.342 174.700 0.054 0.000 0.942 250 T CA -0.606 61.532 62.100 0.062 0.000 0.997 250 T CB -1.073 67.792 68.868 -0.005 0.000 0.917 250 T HN 0.376 nan 8.240 nan 0.000 0.487 251 F N 1.093 120.881 119.950 -0.270 0.000 2.626 251 F HA 0.765 5.303 4.527 0.019 0.000 0.311 251 F C -2.128 173.432 175.800 -0.400 0.000 1.088 251 F CA -2.370 55.468 58.000 -0.270 0.000 0.949 251 F CB 1.047 39.982 39.000 -0.108 0.000 1.322 251 F HN 0.395 nan 8.300 nan 0.000 0.461 252 Y N 1.860 122.045 120.300 -0.190 0.000 2.361 252 Y HA 0.650 5.211 4.550 0.019 0.000 0.332 252 Y C -0.241 175.493 175.900 -0.275 0.000 1.101 252 Y CA -1.127 56.800 58.100 -0.288 0.000 1.137 252 Y CB 1.837 40.234 38.460 -0.105 0.000 1.207 252 Y HN 0.726 nan 8.280 nan 0.000 0.463 253 V N 2.642 122.479 119.914 -0.127 0.000 2.628 253 V HA 0.816 4.948 4.120 0.019 0.000 0.306 253 V C -0.537 175.591 176.094 0.055 0.000 1.045 253 V CA -0.012 62.269 62.300 -0.032 0.000 0.905 253 V CB 1.930 33.707 31.823 -0.077 0.000 0.997 253 V HN 0.938 nan 8.190 nan 0.000 0.436 254 T N 3.101 117.706 114.554 0.084 0.000 2.711 254 T HA 0.330 4.691 4.350 0.019 0.000 0.302 254 T C -1.584 173.183 174.700 0.112 0.000 1.373 254 T CA -0.655 61.505 62.100 0.099 0.000 1.000 254 T CB 1.684 70.605 68.868 0.087 0.000 1.483 254 T HN 0.739 nan 8.240 nan 0.000 0.499 255 D N 1.542 122.020 120.400 0.130 0.000 2.424 255 D HA 0.190 4.841 4.640 0.019 0.000 0.244 255 D C 0.218 176.592 176.300 0.123 0.000 1.134 255 D CA 0.143 54.214 54.000 0.117 0.000 0.881 255 D CB 0.512 41.379 40.800 0.113 0.000 1.191 255 D HN 0.568 nan 8.370 nan 0.000 0.445 256 c N 3.351 122.011 118.600 0.100 0.000 2.633 256 c HA -0.007 4.574 4.570 0.019 0.000 0.415 256 c C 0.759 174.917 174.090 0.113 0.000 1.393 256 c CA -0.737 55.648 56.329 0.095 0.000 1.700 256 c CB -0.528 42.028 42.510 0.077 0.000 2.541 256 c HN 0.335 nan 8.230 nan 0.000 0.603 257 Q N 2.379 122.260 119.800 0.136 0.000 2.293 257 Q HA 0.185 4.536 4.340 0.019 0.000 0.263 257 Q C 1.167 177.241 176.000 0.123 0.000 1.002 257 Q CA 0.388 56.290 55.803 0.165 0.000 0.910 257 Q CB 0.903 29.784 28.738 0.238 0.000 1.185 257 Q HN 0.957 nan 8.270 nan 0.000 0.401 258 T N -2.221 112.396 114.554 0.104 0.000 3.010 258 T HA 0.221 4.582 4.350 0.019 0.000 0.257 258 T C 0.658 175.406 174.700 0.081 0.000 1.020 258 T CA 0.299 62.449 62.100 0.083 0.000 0.938 258 T CB 0.365 69.272 68.868 0.065 0.000 1.049 258 T HN 0.471 nan 8.240 nan 0.000 0.522 259 S N -0.658 115.095 115.700 0.089 0.000 2.672 259 S HA 0.730 5.211 4.470 0.019 0.000 0.271 259 S C 0.194 174.846 174.600 0.087 0.000 1.171 259 S CA -0.220 58.027 58.200 0.078 0.000 0.817 259 S CB 1.155 64.390 63.200 0.057 0.000 1.150 259 S HN 1.590 nan 8.310 nan 0.000 0.478 260 G N 0.100 108.943 108.800 0.072 0.000 2.828 260 G HA2 0.336 4.307 3.960 0.019 0.000 0.463 260 G HA3 0.336 4.307 3.960 0.019 0.000 0.463 260 G C -0.182 174.777 174.900 0.099 0.000 1.394 260 G CA 0.264 45.403 45.100 0.064 0.000 0.862 260 G HN 2.427 nan 8.290 nan 0.000 0.540 261 T N -3.877 110.730 114.554 0.089 0.000 2.864 261 T HA 0.692 5.054 4.350 0.019 0.000 0.299 261 T C -0.772 173.992 174.700 0.107 0.000 1.166 261 T CA -0.204 61.980 62.100 0.139 0.000 1.007 261 T CB 2.132 71.082 68.868 0.137 0.000 1.219 261 T HN 1.571 nan 8.240 nan 0.000 0.506 262 V N 2.449 122.473 119.914 0.183 0.000 2.328 262 V HA 0.386 4.518 4.120 0.019 0.000 0.278 262 V C -0.705 175.440 176.094 0.086 0.000 1.021 262 V CA -0.711 61.614 62.300 0.042 0.000 0.838 262 V CB 1.060 32.899 31.823 0.027 0.000 0.999 262 V HN 0.891 nan 8.190 nan 0.000 0.447 263 D N 4.510 124.851 120.400 -0.098 0.000 2.210 263 D HA 0.467 5.118 4.640 0.019 0.000 0.249 263 D C -0.733 175.412 176.300 -0.258 0.000 1.062 263 D CA 0.038 54.034 54.000 -0.006 0.000 0.891 263 D CB 1.740 42.526 40.800 -0.024 0.000 1.186 263 D HN 0.264 nan 8.370 nan 0.000 0.432 264 F N 1.020 120.977 119.950 0.012 0.000 2.460 264 F HA 0.288 4.826 4.527 0.019 0.000 0.341 264 F C 0.438 176.003 175.800 -0.393 0.000 1.130 264 F CA -0.851 57.016 58.000 -0.220 0.000 0.962 264 F CB 0.911 39.865 39.000 -0.076 0.000 1.171 264 F HN -0.007 nan 8.300 nan 0.000 0.436 265 N N 3.678 122.140 118.700 -0.397 0.000 2.425 265 N HA 0.563 5.314 4.740 0.019 0.000 0.268 265 N C -1.057 174.168 175.510 -0.475 0.000 0.991 265 N CA -0.441 52.437 53.050 -0.288 0.000 0.931 265 N CB 1.330 39.720 38.487 -0.161 0.000 1.130 265 N HN 0.260 nan 8.380 nan 0.000 0.493 266 F N -0.152 119.840 119.950 0.070 0.000 2.629 266 F HA 0.404 4.944 4.527 0.022 0.000 0.386 266 F C 1.013 176.828 175.800 0.026 0.000 1.135 266 F CA -0.910 57.117 58.000 0.045 0.000 1.116 266 F CB 0.496 39.525 39.000 0.049 0.000 1.426 266 F HN 0.253 nan 8.300 nan 0.000 0.501 267 D N -0.271 120.271 120.400 0.237 0.000 2.369 267 D HA 0.032 4.684 4.640 0.019 0.000 0.241 267 D C 0.364 176.725 176.300 0.101 0.000 1.271 267 D CA 0.457 54.529 54.000 0.121 0.000 0.942 267 D CB 0.047 40.900 40.800 0.089 0.000 1.129 267 D HN 0.530 nan 8.370 nan 0.000 0.476 268 N N 0.442 119.179 118.700 0.061 0.000 2.710 268 N HA -0.305 4.446 4.740 0.019 0.000 0.249 268 N C -0.835 174.706 175.510 0.052 0.000 1.059 268 N CA 1.134 54.211 53.050 0.045 0.000 0.720 268 N CB -1.559 36.948 38.487 0.034 0.000 0.983 268 N HN 0.650 nan 8.380 nan 0.000 0.544 269 N N -3.324 115.411 118.700 0.059 0.000 2.753 269 N HA -0.248 4.503 4.740 0.019 0.000 0.251 269 N C -0.238 175.324 175.510 0.087 0.000 1.097 269 N CA 0.744 53.829 53.050 0.059 0.000 0.786 269 N CB -1.108 37.403 38.487 0.040 0.000 1.137 269 N HN 0.620 nan 8.380 nan 0.000 0.566 270 A N 0.628 123.525 122.820 0.129 0.000 2.401 270 A HA 0.515 4.846 4.320 0.019 0.000 0.259 270 A C 0.319 178.070 177.584 0.278 0.000 1.103 270 A CA 0.450 52.591 52.037 0.174 0.000 0.789 270 A CB 0.560 19.664 19.000 0.174 0.000 1.035 270 A HN 0.254 nan 8.150 nan 0.000 0.491 271 K N 1.980 122.532 120.400 0.254 0.000 2.523 271 K HA 0.594 4.925 4.320 0.019 0.000 0.257 271 K C -1.604 175.177 176.600 0.301 0.000 0.932 271 K CA -0.649 55.807 56.287 0.281 0.000 0.812 271 K CB 2.163 34.756 32.500 0.154 0.000 1.326 271 K HN 0.478 nan 8.250 nan 0.000 0.433 272 I N 1.705 122.525 120.570 0.416 0.000 2.499 272 I HA 0.247 4.429 4.170 0.019 0.000 0.288 272 I C -0.559 175.791 176.117 0.388 0.000 1.048 272 I CA -0.569 60.948 61.300 0.361 0.000 1.062 272 I CB 1.943 40.200 38.000 0.427 0.000 1.238 272 I HN 0.516 nan 8.210 nan 0.000 0.426 273 S N 5.011 120.858 115.700 0.245 0.000 2.429 273 S HA 0.566 5.047 4.470 0.019 0.000 0.302 273 S C -0.139 174.603 174.600 0.237 0.000 1.115 273 S CA -0.483 57.865 58.200 0.246 0.000 1.095 273 S CB 1.564 64.856 63.200 0.152 0.000 0.987 273 S HN 0.297 nan 8.310 nan 0.000 0.474 274 V N 6.320 126.450 119.914 0.360 0.000 2.394 274 V HA 0.345 4.476 4.120 0.019 0.000 0.282 274 V C -2.332 173.955 176.094 0.321 0.000 1.031 274 V CA -2.331 60.175 62.300 0.344 0.000 0.881 274 V CB 1.302 33.479 31.823 0.590 0.000 0.982 274 V HN 0.593 nan 8.190 nan 0.000 0.451 275 P HA 0.046 nan 4.420 nan 0.000 0.264 275 P C 0.698 178.166 177.300 0.281 0.000 1.193 275 P CA 0.230 63.457 63.100 0.212 0.000 0.763 275 P CB 0.781 32.580 31.700 0.165 0.000 0.810 276 A N 3.814 126.801 122.820 0.280 0.000 2.032 276 A HA -0.235 4.096 4.320 0.019 0.000 0.221 276 A C 2.132 179.908 177.584 0.319 0.000 1.165 276 A CA 2.340 54.593 52.037 0.361 0.000 0.645 276 A CB -1.583 17.601 19.000 0.307 0.000 0.807 276 A HN 0.602 nan 8.150 nan 0.000 0.453 277 S N -0.246 115.581 115.700 0.212 0.000 2.440 277 S HA -0.167 4.315 4.470 0.019 0.000 0.238 277 S C 1.448 176.109 174.600 0.102 0.000 1.010 277 S CA 1.242 59.527 58.200 0.142 0.000 0.972 277 S CB -0.373 62.889 63.200 0.104 0.000 0.774 277 S HN 0.617 nan 8.310 nan 0.000 0.501 278 E N 0.274 120.541 120.200 0.112 0.000 2.338 278 E HA 0.026 4.388 4.350 0.019 0.000 0.197 278 E C 0.498 176.954 176.600 -0.239 0.000 1.007 278 E CA 0.645 57.015 56.400 -0.050 0.000 0.849 278 E CB -0.197 29.465 29.700 -0.063 0.000 0.774 278 E HN 0.714 nan 8.360 nan 0.000 0.506 279 F N 0.449 120.425 119.950 0.043 0.000 2.664 279 F HA 0.056 4.594 4.527 0.018 0.000 0.303 279 F C 0.576 176.286 175.800 -0.150 0.000 1.092 279 F CA 0.142 58.110 58.000 -0.053 0.000 1.305 279 F CB 0.715 39.669 39.000 -0.077 0.000 1.054 279 F HN -0.237 nan 8.300 nan 0.000 0.565 280 T N -1.372 113.196 114.554 0.024 0.000 2.928 280 T HA 0.831 5.192 4.350 0.019 0.000 0.296 280 T C -0.576 174.132 174.700 0.014 0.000 1.000 280 T CA -0.841 61.261 62.100 0.003 0.000 0.989 280 T CB 1.806 70.686 68.868 0.021 0.000 1.005 280 T HN 0.034 nan 8.240 nan 0.000 0.442 281 A N 4.390 127.219 122.820 0.015 0.000 2.337 281 A HA 0.950 5.281 4.320 0.019 0.000 0.331 281 A C -2.618 174.981 177.584 0.026 0.000 1.137 281 A CA -2.250 49.793 52.037 0.011 0.000 0.807 281 A CB 0.769 19.766 19.000 -0.006 0.000 1.250 281 A HN 0.720 nan 8.150 nan 0.000 0.468 282 P HA 0.365 nan 4.420 nan 0.000 0.272 282 P C -0.865 176.443 177.300 0.013 0.000 1.223 282 P CA 0.137 63.254 63.100 0.029 0.000 0.784 282 P CB 0.825 32.538 31.700 0.021 0.000 0.923 283 L N 1.032 122.274 121.223 0.032 0.000 2.279 283 L HA 0.585 4.936 4.340 0.019 0.000 0.262 283 L C 0.459 177.325 176.870 -0.007 0.000 1.019 283 L CA -0.671 54.151 54.840 -0.030 0.000 0.823 283 L CB 2.144 44.151 42.059 -0.087 0.000 1.358 283 L HN 0.516 nan 8.230 nan 0.000 0.432 284 S N -1.289 114.367 115.700 -0.072 0.000 2.564 284 S HA 0.618 5.099 4.470 0.019 0.000 0.274 284 S C -1.039 173.555 174.600 -0.011 0.000 1.124 284 S CA -0.843 57.353 58.200 -0.006 0.000 0.869 284 S CB 1.289 64.503 63.200 0.022 0.000 1.105 284 S HN 0.362 nan 8.310 nan 0.000 0.472 285 Y N 0.576 120.963 120.300 0.144 0.000 2.282 285 Y HA 0.514 5.076 4.550 0.019 0.000 0.335 285 Y C 2.006 177.940 175.900 0.056 0.000 1.335 285 Y CA -0.101 58.080 58.100 0.135 0.000 1.529 285 Y CB 0.445 38.990 38.460 0.142 0.000 1.429 285 Y HN 0.912 nan 8.280 nan 0.000 0.563 286 A N 0.807 123.775 122.820 0.246 0.000 2.125 286 A HA -0.204 4.128 4.320 0.019 0.000 0.219 286 A C 1.431 179.069 177.584 0.090 0.000 1.156 286 A CA 1.609 53.717 52.037 0.118 0.000 0.671 286 A CB -0.940 18.114 19.000 0.089 0.000 0.794 286 A HN 0.786 nan 8.150 nan 0.000 0.459 287 N N -0.952 117.816 118.700 0.113 0.000 2.370 287 N HA 0.227 4.979 4.740 0.019 0.000 0.198 287 N C 0.990 176.545 175.510 0.075 0.000 1.156 287 N CA 0.838 53.930 53.050 0.070 0.000 0.839 287 N CB -0.524 37.991 38.487 0.046 0.000 0.989 287 N HN 0.633 nan 8.380 nan 0.000 0.468 288 G N -0.735 108.118 108.800 0.088 0.000 2.189 288 G HA2 -0.293 3.679 3.960 0.019 0.000 0.267 288 G HA3 -0.293 3.679 3.960 0.019 0.000 0.267 288 G C -0.252 174.699 174.900 0.084 0.000 0.975 288 G CA 0.298 45.437 45.100 0.065 0.000 0.644 288 G HN 0.444 nan 8.290 nan 0.000 0.537 289 Q N 0.265 120.147 119.800 0.137 0.000 2.222 289 Q HA 0.427 4.778 4.340 0.019 0.000 0.252 289 Q C -2.377 173.748 176.000 0.207 0.000 0.926 289 Q CA -2.146 53.747 55.803 0.150 0.000 0.899 289 Q CB 0.895 29.718 28.738 0.142 0.000 1.250 289 Q HN 0.124 nan 8.270 nan 0.000 0.441 290 P HA -0.150 nan 4.420 nan 0.000 0.259 290 P C -0.939 176.436 177.300 0.124 0.000 1.163 290 P CA 0.721 63.892 63.100 0.118 0.000 0.760 290 P CB -0.032 31.721 31.700 0.087 0.000 0.762 291 Y N 7.477 127.677 120.300 -0.167 0.000 2.301 291 Y HA 0.213 4.775 4.550 0.019 0.000 0.325 291 Y C -0.880 174.928 175.900 -0.152 0.000 1.203 291 Y CA -1.733 56.100 58.100 -0.446 0.000 1.255 291 Y CB 0.899 39.081 38.460 -0.464 0.000 1.232 291 Y HN 0.425 nan 8.280 nan 0.000 0.501 292 P HA -0.104 nan 4.420 nan 0.000 0.223 292 P C -0.541 176.688 177.300 -0.119 0.000 1.151 292 P CA 1.451 64.386 63.100 -0.275 0.000 0.787 292 P CB 0.485 31.999 31.700 -0.310 0.000 0.788 293 K N -0.791 119.599 120.400 -0.016 0.000 2.258 293 K HA 0.455 4.787 4.320 0.019 0.000 0.236 293 K C -0.170 176.593 176.600 0.272 0.000 1.008 293 K CA -0.659 55.746 56.287 0.196 0.000 0.869 293 K CB 1.214 33.881 32.500 0.278 0.000 1.171 293 K HN -0.037 nan 8.250 nan 0.000 0.447 294 c N 0.158 118.863 118.600 0.175 0.000 2.630 294 c HA 0.377 4.958 4.570 0.019 0.000 0.346 294 c C -0.114 174.052 174.090 0.126 0.000 1.245 294 c CA -0.617 55.791 56.329 0.131 0.000 1.804 294 c CB 1.866 44.429 42.510 0.087 0.000 2.279 294 c HN 0.702 nan 8.230 nan 0.000 0.498 295 Q N 1.220 121.090 119.800 0.118 0.000 2.274 295 Q HA 0.452 4.803 4.340 0.019 0.000 0.256 295 Q C -0.978 175.072 176.000 0.084 0.000 0.927 295 Q CA -0.507 55.395 55.803 0.165 0.000 0.939 295 Q CB 0.935 29.784 28.738 0.186 0.000 1.201 295 Q HN 0.662 nan 8.270 nan 0.000 0.426 296 L N 5.775 127.044 121.223 0.076 0.000 2.433 296 L HA 0.148 4.499 4.340 0.019 0.000 0.275 296 L C -0.687 176.209 176.870 0.043 0.000 1.128 296 L CA 0.545 55.367 54.840 -0.028 0.000 0.875 296 L CB 0.351 42.366 42.059 -0.074 0.000 1.171 296 L HN 0.738 nan 8.230 nan 0.000 0.463 297 L N 6.973 128.210 121.223 0.022 0.000 2.533 297 L HA 0.227 4.579 4.340 0.019 0.000 0.239 297 L C -0.606 176.294 176.870 0.051 0.000 1.376 297 L CA -0.049 54.790 54.840 -0.000 0.000 1.240 297 L CB -0.436 41.562 42.059 -0.101 0.000 1.487 297 L HN 0.516 nan 8.230 nan 0.000 0.419 298 L N 0.383 121.632 121.223 0.043 0.000 2.464 298 L HA 0.836 5.188 4.340 0.019 0.000 0.266 298 L C -0.232 176.618 176.870 -0.033 0.000 0.965 298 L CA -0.107 54.743 54.840 0.017 0.000 0.833 298 L CB 1.983 44.076 42.059 0.056 0.000 1.296 298 L HN 0.080 nan 8.230 nan 0.000 0.405 299 G N 4.607 113.282 108.800 -0.207 0.000 2.453 299 G HA2 0.642 4.613 3.960 0.019 0.000 0.323 299 G HA3 0.642 4.613 3.960 0.019 0.000 0.323 299 G C -1.045 173.976 174.900 0.203 0.000 1.198 299 G CA -0.710 44.397 45.100 0.012 0.000 0.959 299 G HN 0.630 nan 8.290 nan 0.000 0.482 300 I N 1.440 122.179 120.570 0.283 0.000 2.315 300 I HA 0.495 4.676 4.170 0.019 0.000 0.291 300 I C 0.217 176.478 176.117 0.240 0.000 1.006 300 I CA -0.140 61.294 61.300 0.224 0.000 1.265 300 I CB 1.488 39.608 38.000 0.199 0.000 1.387 300 I HN 0.424 nan 8.210 nan 0.000 0.475 301 S N 3.834 119.659 115.700 0.209 0.000 2.556 301 S HA 0.176 4.657 4.470 0.019 0.000 0.280 301 S C -0.111 174.561 174.600 0.120 0.000 1.141 301 S CA -0.679 57.616 58.200 0.158 0.000 0.883 301 S CB 1.422 64.715 63.200 0.156 0.000 1.103 301 S HN 0.618 nan 8.310 nan 0.000 0.453 302 D N 2.641 123.090 120.400 0.081 0.000 2.350 302 D HA 0.079 4.730 4.640 0.019 0.000 0.216 302 D C 1.962 178.301 176.300 0.066 0.000 0.968 302 D CA 1.210 55.250 54.000 0.066 0.000 0.894 302 D CB -0.181 40.648 40.800 0.048 0.000 0.909 302 D HN 0.623 nan 8.370 nan 0.000 0.520 303 A N 0.886 123.745 122.820 0.065 0.000 2.019 303 A HA -0.188 4.143 4.320 0.019 0.000 0.219 303 A C 0.672 178.309 177.584 0.089 0.000 1.164 303 A CA 0.474 52.545 52.037 0.057 0.000 0.644 303 A CB -0.297 18.711 19.000 0.013 0.000 0.805 303 A HN 0.183 nan 8.150 nan 0.000 0.449 304 N N -0.585 118.187 118.700 0.120 0.000 2.607 304 N HA -0.146 4.605 4.740 0.019 0.000 0.285 304 N C -0.893 174.700 175.510 0.138 0.000 1.151 304 N CA 1.220 54.348 53.050 0.129 0.000 0.749 304 N CB -0.976 37.568 38.487 0.096 0.000 0.923 304 N HN 0.607 nan 8.380 nan 0.000 0.552 305 I N 1.441 122.126 120.570 0.192 0.000 2.465 305 I HA 0.326 4.507 4.170 0.019 0.000 0.291 305 I C 0.375 176.610 176.117 0.198 0.000 1.014 305 I CA -0.700 60.715 61.300 0.192 0.000 1.093 305 I CB 1.701 39.835 38.000 0.222 0.000 1.267 305 I HN 0.003 nan 8.210 nan 0.000 0.431 306 L N 5.884 127.181 121.223 0.124 0.000 2.264 306 L HA 0.499 4.850 4.340 0.019 0.000 0.287 306 L C 0.749 177.731 176.870 0.186 0.000 1.039 306 L CA -0.273 54.610 54.840 0.072 0.000 0.829 306 L CB 1.047 42.949 42.059 -0.262 0.000 1.211 306 L HN 0.743 nan 8.230 nan 0.000 0.427 307 G N 1.212 110.135 108.800 0.205 0.000 2.543 307 G HA2 0.093 4.064 3.960 0.019 0.000 0.267 307 G HA3 0.093 4.064 3.960 0.019 0.000 0.267 307 G C 0.413 175.400 174.900 0.145 0.000 1.406 307 G CA -0.253 44.956 45.100 0.180 0.000 1.048 307 G HN 0.562 nan 8.290 nan 0.000 0.548 308 D N 0.539 120.999 120.400 0.100 0.000 2.182 308 D HA -0.158 4.493 4.640 0.019 0.000 0.201 308 D C 2.182 178.478 176.300 -0.007 0.000 0.986 308 D CA 1.396 55.432 54.000 0.060 0.000 0.847 308 D CB -0.095 40.797 40.800 0.155 0.000 0.942 308 D HN 0.492 nan 8.370 nan 0.000 0.467 309 N N 0.248 118.915 118.700 -0.054 0.000 2.550 309 N HA -0.150 4.601 4.740 0.019 0.000 0.186 309 N C 1.393 176.807 175.510 -0.159 0.000 1.110 309 N CA 0.361 53.301 53.050 -0.183 0.000 0.912 309 N CB -0.511 37.745 38.487 -0.386 0.000 0.968 309 N HN 0.297 nan 8.380 nan 0.000 0.448 310 F N 0.790 120.644 119.950 -0.159 0.000 2.490 310 F HA 0.361 4.898 4.527 0.017 0.000 0.280 310 F C 1.884 177.614 175.800 -0.116 0.000 1.030 310 F CA -0.127 57.787 58.000 -0.143 0.000 1.367 310 F CB -0.237 38.625 39.000 -0.230 0.000 1.131 310 F HN -0.106 nan 8.300 nan 0.000 0.632 311 L N 0.712 121.768 121.223 -0.277 0.000 2.127 311 L HA -0.202 4.149 4.340 0.019 0.000 0.211 311 L C 2.493 179.154 176.870 -0.348 0.000 1.089 311 L CA 1.382 56.019 54.840 -0.337 0.000 0.757 311 L CB -0.770 41.241 42.059 -0.081 0.000 0.899 311 L HN 0.129 nan 8.230 nan 0.000 0.434 312 R N -0.467 119.884 120.500 -0.249 0.000 2.159 312 R HA -0.098 4.254 4.340 0.019 0.000 0.237 312 R C 2.024 178.281 176.300 -0.072 0.000 1.131 312 R CA 1.300 57.307 56.100 -0.156 0.000 0.982 312 R CB -0.189 30.063 30.300 -0.080 0.000 0.868 312 R HN 0.258 nan 8.270 nan 0.000 0.453 313 S N -0.468 115.109 115.700 -0.206 0.000 2.593 313 S HA 0.218 4.700 4.470 0.019 0.000 0.217 313 S C 0.087 174.542 174.600 -0.241 0.000 0.966 313 S CA -0.063 58.033 58.200 -0.173 0.000 0.914 313 S CB 0.870 63.984 63.200 -0.143 0.000 0.776 313 S HN 0.302 nan 8.310 nan 0.000 0.523 314 A N 0.952 123.590 122.820 -0.304 0.000 2.374 314 A HA 0.655 4.987 4.320 0.019 0.000 0.305 314 A C -1.288 176.230 177.584 -0.110 0.000 1.053 314 A CA -0.540 51.362 52.037 -0.225 0.000 0.726 314 A CB 0.767 19.543 19.000 -0.373 0.000 1.229 314 A HN 0.326 nan 8.150 nan 0.000 0.431 315 Y N 2.717 122.972 120.300 -0.075 0.000 2.365 315 Y HA 0.595 5.154 4.550 0.014 0.000 0.340 315 Y C -0.656 175.174 175.900 -0.118 0.000 1.016 315 Y CA -0.021 58.076 58.100 -0.005 0.000 1.196 315 Y CB 0.579 39.084 38.460 0.076 0.000 1.167 315 Y HN 0.564 nan 8.280 nan 0.000 0.509 316 L N 6.496 127.451 121.223 -0.447 0.000 2.365 316 L HA 0.607 4.958 4.340 0.019 0.000 0.273 316 L C -1.158 175.552 176.870 -0.266 0.000 1.000 316 L CA -1.222 53.414 54.840 -0.340 0.000 0.819 316 L CB 1.993 43.816 42.059 -0.393 0.000 1.284 316 L HN 0.279 nan 8.230 nan 0.000 0.418 317 V N 2.646 122.425 119.914 -0.225 0.000 2.326 317 V HA 0.316 4.448 4.120 0.019 0.000 0.281 317 V C -0.944 175.019 176.094 -0.218 0.000 1.015 317 V CA -0.546 61.686 62.300 -0.114 0.000 0.823 317 V CB 0.941 32.733 31.823 -0.053 0.000 1.009 317 V HN 0.399 nan 8.190 nan 0.000 0.436 318 Y N 2.525 122.624 120.300 -0.334 0.000 2.350 318 Y HA 0.419 4.977 4.550 0.014 0.000 0.340 318 Y C 0.515 176.116 175.900 -0.497 0.000 1.006 318 Y CA -0.557 57.260 58.100 -0.473 0.000 1.166 318 Y CB 0.897 38.892 38.460 -0.776 0.000 1.168 318 Y HN 0.526 nan 8.280 nan 0.000 0.502 319 D N 4.178 124.474 120.400 -0.173 0.000 2.472 319 D HA 0.179 4.831 4.640 0.019 0.000 0.234 319 D C -0.160 176.090 176.300 -0.083 0.000 1.088 319 D CA -0.299 53.628 54.000 -0.122 0.000 0.882 319 D CB 1.064 41.827 40.800 -0.062 0.000 1.037 319 D HN 0.436 nan 8.370 nan 0.000 0.520 320 L N 2.895 124.047 121.223 -0.118 0.000 2.599 320 L HA 0.115 4.467 4.340 0.019 0.000 0.230 320 L C 1.553 178.519 176.870 0.160 0.000 1.141 320 L CA 0.599 55.422 54.840 -0.028 0.000 0.877 320 L CB -0.055 41.901 42.059 -0.171 0.000 1.009 320 L HN 0.278 nan 8.230 nan 0.000 0.447 321 D N -0.650 119.801 120.400 0.085 0.000 2.369 321 D HA -0.030 4.621 4.640 0.019 0.000 0.231 321 D C 1.034 177.380 176.300 0.076 0.000 0.967 321 D CA 0.826 54.878 54.000 0.088 0.000 0.905 321 D CB 0.309 41.144 40.800 0.059 0.000 1.044 321 D HN 0.189 nan 8.370 nan 0.000 0.487 322 D N 1.014 121.447 120.400 0.055 0.000 2.340 322 D HA 0.003 4.654 4.640 0.019 0.000 0.217 322 D C -0.483 175.850 176.300 0.055 0.000 1.081 322 D CA 0.112 54.138 54.000 0.043 0.000 0.842 322 D CB 0.274 41.087 40.800 0.022 0.000 0.934 322 D HN 0.061 nan 8.370 nan 0.000 0.511 323 D N 1.406 121.866 120.400 0.101 0.000 2.812 323 D HA -0.183 4.468 4.640 0.019 0.000 0.237 323 D C 0.040 176.384 176.300 0.074 0.000 1.162 323 D CA 0.949 55.036 54.000 0.146 0.000 0.740 323 D CB -1.111 39.761 40.800 0.120 0.000 1.000 323 D HN 0.490 nan 8.370 nan 0.000 0.416 324 K N -0.980 119.436 120.400 0.026 0.000 2.556 324 K HA 0.776 5.107 4.320 0.019 0.000 0.274 324 K C -0.859 175.687 176.600 -0.090 0.000 0.966 324 K CA -0.991 55.281 56.287 -0.024 0.000 0.865 324 K CB 2.009 34.492 32.500 -0.028 0.000 1.444 324 K HN 0.015 nan 8.250 nan 0.000 0.433 325 I N 1.506 121.990 120.570 -0.144 0.000 2.498 325 I HA 0.243 4.425 4.170 0.019 0.000 0.290 325 I C -0.877 175.096 176.117 -0.239 0.000 1.032 325 I CA -0.877 60.263 61.300 -0.266 0.000 1.073 325 I CB 2.421 40.191 38.000 -0.384 0.000 1.251 325 I HN 0.637 nan 8.210 nan 0.000 0.426 326 S N 6.611 122.166 115.700 -0.241 0.000 2.451 326 S HA 0.750 5.231 4.470 0.019 0.000 0.301 326 S C -0.588 173.874 174.600 -0.230 0.000 1.116 326 S CA -0.562 57.520 58.200 -0.196 0.000 1.093 326 S CB 1.341 64.449 63.200 -0.153 0.000 1.017 326 S HN 0.249 nan 8.310 nan 0.000 0.482 327 L N 2.074 123.178 121.223 -0.198 0.000 2.354 327 L HA 0.960 5.311 4.340 0.019 0.000 0.269 327 L C -0.170 176.618 176.870 -0.138 0.000 1.005 327 L CA -0.467 54.267 54.840 -0.178 0.000 0.819 327 L CB 1.683 43.637 42.059 -0.175 0.000 1.311 327 L HN 0.766 nan 8.230 nan 0.000 0.423 328 A N 1.045 123.798 122.820 -0.112 0.000 2.589 328 A HA 0.665 4.996 4.320 0.019 0.000 0.296 328 A C -1.261 176.336 177.584 0.021 0.000 1.062 328 A CA -0.628 51.362 52.037 -0.079 0.000 0.686 328 A CB 1.499 20.321 19.000 -0.298 0.000 1.282 328 A HN 0.559 nan 8.150 nan 0.000 0.404 329 Q N 0.939 120.770 119.800 0.052 0.000 2.247 329 Q HA 0.306 4.657 4.340 0.019 0.000 0.288 329 Q C -0.047 175.982 176.000 0.049 0.000 1.079 329 Q CA 0.573 56.400 55.803 0.040 0.000 0.932 329 Q CB 0.622 29.386 28.738 0.043 0.000 1.133 329 Q HN 1.073 nan 8.270 nan 0.000 0.377 330 V N 4.739 124.644 119.914 -0.015 0.000 2.843 330 V HA 0.135 4.267 4.120 0.019 0.000 0.305 330 V C -0.320 175.655 176.094 -0.198 0.000 1.065 330 V CA 0.244 62.525 62.300 -0.032 0.000 1.116 330 V CB 0.909 32.651 31.823 -0.135 0.000 0.968 330 V HN 0.872 nan 8.190 nan 0.000 0.487 331 K N 5.213 125.537 120.400 -0.125 0.000 2.535 331 K HA 0.386 4.718 4.320 0.019 0.000 0.253 331 K C -1.764 174.818 176.600 -0.031 0.000 0.953 331 K CA -0.605 55.591 56.287 -0.151 0.000 0.863 331 K CB 0.900 33.345 32.500 -0.092 0.000 1.111 331 K HN 0.630 nan 8.250 nan 0.000 0.431 332 Y N 2.464 122.864 120.300 0.167 0.000 2.531 332 Y HA 0.292 4.854 4.550 0.019 0.000 0.347 332 Y C 0.671 176.648 175.900 0.128 0.000 1.024 332 Y CA -0.139 58.091 58.100 0.217 0.000 1.306 332 Y CB 1.180 39.722 38.460 0.137 0.000 1.149 332 Y HN 0.517 nan 8.280 nan 0.000 0.527 333 T N 0.123 114.833 114.554 0.260 0.000 2.885 333 T HA 0.294 4.655 4.350 0.019 0.000 0.322 333 T C 0.640 175.389 174.700 0.081 0.000 1.387 333 T CA -0.163 62.008 62.100 0.118 0.000 1.041 333 T CB 0.862 69.746 68.868 0.026 0.000 1.287 333 T HN 0.478 nan 8.240 nan 0.000 0.491 334 S N 1.730 117.463 115.700 0.054 0.000 2.527 334 S HA 0.399 4.880 4.470 0.019 0.000 0.222 334 S C 1.160 175.756 174.600 -0.007 0.000 0.985 334 S CA 0.253 58.475 58.200 0.035 0.000 0.921 334 S CB -0.336 62.886 63.200 0.035 0.000 0.772 334 S HN 1.078 nan 8.310 nan 0.000 0.529 335 A N 1.306 124.110 122.820 -0.026 0.000 2.483 335 A HA 0.582 4.914 4.320 0.019 0.000 0.238 335 A C 0.316 177.847 177.584 -0.089 0.000 1.070 335 A CA 0.012 52.016 52.037 -0.055 0.000 0.770 335 A CB 0.200 19.159 19.000 -0.068 0.000 1.008 335 A HN 0.489 nan 8.150 nan 0.000 0.497 336 S N 0.487 116.134 115.700 -0.088 0.000 2.533 336 S HA 0.556 5.037 4.470 0.019 0.000 0.271 336 S C -1.317 173.225 174.600 -0.096 0.000 1.143 336 S CA -0.724 57.413 58.200 -0.106 0.000 0.891 336 S CB 1.113 64.270 63.200 -0.071 0.000 1.105 336 S HN 0.950 nan 8.310 nan 0.000 0.468 337 N N 4.200 122.830 118.700 -0.117 0.000 2.751 337 N HA 0.315 5.067 4.740 0.019 0.000 0.238 337 N C -1.517 173.945 175.510 -0.080 0.000 1.351 337 N CA -0.247 52.747 53.050 -0.094 0.000 0.751 337 N CB 0.182 38.599 38.487 -0.116 0.000 1.342 337 N HN 0.645 nan 8.380 nan 0.000 0.540 338 I N 1.619 122.163 120.570 -0.044 0.000 2.416 338 I HA 0.497 4.678 4.170 0.019 0.000 0.288 338 I C 0.621 176.741 176.117 0.005 0.000 1.051 338 I CA -0.408 60.885 61.300 -0.012 0.000 1.375 338 I CB 1.146 39.153 38.000 0.011 0.000 1.407 338 I HN 0.414 nan 8.210 nan 0.000 0.516 339 A N 5.256 128.087 122.820 0.019 0.000 2.350 339 A HA 0.892 5.223 4.320 0.019 0.000 0.318 339 A C -0.312 177.300 177.584 0.047 0.000 1.132 339 A CA -0.667 51.385 52.037 0.026 0.000 0.811 339 A CB 1.373 20.385 19.000 0.019 0.000 1.313 339 A HN 0.749 nan 8.150 nan 0.000 0.454 340 A N 0.442 123.290 122.820 0.045 0.000 2.340 340 A HA 0.607 4.939 4.320 0.019 0.000 0.268 340 A C -0.334 177.284 177.584 0.057 0.000 1.100 340 A CA -0.263 51.808 52.037 0.057 0.000 0.803 340 A CB -0.045 18.985 19.000 0.050 0.000 1.043 340 A HN 0.779 nan 8.150 nan 0.000 0.488 341 L N 2.462 123.725 121.223 0.068 0.000 2.265 341 L HA 0.481 4.833 4.340 0.019 0.000 0.288 341 L C 0.725 177.626 176.870 0.052 0.000 1.058 341 L CA -0.175 54.700 54.840 0.060 0.000 0.809 341 L CB 1.305 43.404 42.059 0.068 0.000 1.179 341 L HN 1.004 nan 8.230 nan 0.000 0.429 342 T N 0.000 114.578 114.554 0.040 0.000 3.816 342 T HA 0.000 4.361 4.350 0.019 0.000 0.228 342 T CA 0.000 62.121 62.100 0.036 0.000 1.349 342 T CB 0.000 68.887 68.868 0.031 0.000 0.612 342 T HN 0.000 nan 8.240 nan 0.000 0.658