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 2h1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLIVKTSS MGDVLHTLPA LTDAQQAIPG IKFDWVVEEG FAQIPSWHAA DATA SEQUENCE VERVIPVAIR RWRKAWFSAP IKAERKAFRE ALQAKNYDAV IDAQGLVKSA DATA SEQUENCE ALVTRLAHGV KHGMDWQTAR EPLASLFYNR KHHIAKQQHA VERTRELFAK DATA SEQUENCE SLGYSKPQTQ GDYAIAQHFL TNLPTDAGEY AVFLHATTRD DKHWPEEHWR DATA SEQUENCE ELIGLLADSG IRIKLPWGAP HEEERAKRLA EGFAYVEVLP KMSLEGVARV DATA SEQUENCE LAGAKFVVSV DTGLSHLTAA LDRPNITVYG PTDPGLIGGY GKNQMVCRAP DATA SEQUENCE GNELSQLTAN AVKQFIEENA EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 R N 3.265 123.737 120.500 -0.048 0.000 2.439 2 R HA 0.821 5.161 4.340 0.001 0.000 0.310 2 R C -2.267 174.092 176.300 0.097 0.000 0.955 2 R CA -0.323 55.779 56.100 0.004 0.000 0.853 2 R CB 1.812 32.150 30.300 0.064 0.000 1.171 2 R HN 0.469 nan 8.270 nan 0.000 0.449 3 V N 5.425 125.294 119.914 -0.075 0.000 2.628 3 V HA 0.517 4.638 4.120 0.001 0.000 0.306 3 V C -0.860 175.124 176.094 -0.184 0.000 1.045 3 V CA -1.036 61.194 62.300 -0.117 0.000 0.905 3 V CB 1.801 33.460 31.823 -0.273 0.000 0.997 3 V HN 0.673 nan 8.190 nan 0.000 0.436 4 L N 5.529 126.437 121.223 -0.526 0.000 2.307 4 L HA 0.664 5.004 4.340 0.001 0.000 0.284 4 L C -0.630 176.027 176.870 -0.356 0.000 1.023 4 L CA 0.248 54.659 54.840 -0.714 0.000 0.810 4 L CB 1.159 42.364 42.059 -1.424 0.000 1.231 4 L HN 0.530 nan 8.230 nan 0.000 0.423 5 I N 5.342 125.752 120.570 -0.267 0.000 2.412 5 I HA 0.400 4.571 4.170 0.001 0.000 0.296 5 I C -0.780 175.178 176.117 -0.265 0.000 0.987 5 I CA -0.884 60.188 61.300 -0.380 0.000 1.180 5 I CB 1.927 39.447 38.000 -0.800 0.000 1.340 5 I HN 0.247 nan 8.210 nan 0.000 0.455 6 V N 6.150 125.950 119.914 -0.190 0.000 2.304 6 V HA 0.404 4.525 4.120 0.001 0.000 0.278 6 V C -0.281 175.804 176.094 -0.015 0.000 1.018 6 V CA -0.425 61.858 62.300 -0.028 0.000 0.814 6 V CB 0.989 32.814 31.823 0.003 0.000 1.021 6 V HN 0.601 nan 8.190 nan 0.000 0.440 7 K N 2.967 123.440 120.400 0.122 0.000 2.834 7 K HA 0.277 4.597 4.320 0.001 0.000 0.259 7 K C 0.603 177.437 176.600 0.389 0.000 1.158 7 K CA 0.458 56.871 56.287 0.210 0.000 1.068 7 K CB 1.090 33.684 32.500 0.157 0.000 1.324 7 K HN 0.660 nan 8.250 nan 0.000 0.552 8 T N -1.985 112.694 114.554 0.207 0.000 2.904 8 T HA 0.194 4.544 4.350 0.001 0.000 0.243 8 T C 0.633 175.430 174.700 0.162 0.000 1.024 8 T CA 0.350 62.545 62.100 0.158 0.000 1.158 8 T CB -0.026 68.882 68.868 0.066 0.000 0.867 8 T HN 0.195 nan 8.240 nan 0.000 0.429 9 S N 1.317 117.085 115.700 0.113 0.000 2.585 9 S HA 0.586 5.057 4.470 0.001 0.000 0.277 9 S C -0.416 174.192 174.600 0.015 0.000 1.241 9 S CA -0.185 58.093 58.200 0.130 0.000 1.041 9 S CB 0.976 64.220 63.200 0.073 0.000 0.987 9 S HN 0.868 nan 8.310 nan 0.000 0.512 10 S N 1.781 117.473 115.700 -0.013 0.000 2.862 10 S HA -0.151 4.319 4.470 0.001 0.000 0.843 10 S C 0.603 174.802 174.600 -0.668 0.000 0.808 10 S CA 0.350 58.399 58.200 -0.252 0.000 1.515 10 S CB -1.081 62.015 63.200 -0.173 0.000 1.082 10 S HN 0.859 nan 8.310 nan 0.000 0.447 11 M N 5.592 124.512 119.600 -1.133 0.000 2.106 11 M HA -0.088 4.393 4.480 0.001 0.000 0.259 11 M C 2.005 177.916 176.300 -0.649 0.000 1.068 11 M CA 2.801 57.354 55.300 -1.245 0.000 1.100 11 M CB -1.000 31.090 32.600 -0.850 0.000 1.351 11 M HN 0.895 nan 8.290 nan 0.000 0.404 12 G N 0.141 108.603 108.800 -0.563 0.000 2.421 12 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 12 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 12 G C 1.010 175.390 174.900 -0.868 0.000 1.171 12 G CA 1.231 45.835 45.100 -0.828 0.000 0.775 12 G HN 0.495 nan 8.290 nan 0.000 0.543 13 D N 0.188 120.279 120.400 -0.514 0.000 2.178 13 D HA -0.078 4.562 4.640 0.001 0.000 0.201 13 D C 2.705 178.930 176.300 -0.124 0.000 0.980 13 D CA 0.587 54.431 54.000 -0.260 0.000 0.842 13 D CB -0.267 40.454 40.800 -0.131 0.000 0.948 13 D HN 0.218 nan 8.370 nan 0.000 0.472 14 V N 1.044 120.859 119.914 -0.165 0.000 2.307 14 V HA -0.185 3.936 4.120 0.001 0.000 0.245 14 V C 2.631 178.764 176.094 0.065 0.000 1.045 14 V CA 1.028 63.336 62.300 0.014 0.000 1.024 14 V CB -0.358 31.340 31.823 -0.210 0.000 0.651 14 V HN 0.162 nan 8.190 nan 0.000 0.449 15 L N -0.743 120.430 121.223 -0.083 0.000 2.083 15 L HA -0.203 4.138 4.340 0.001 0.000 0.209 15 L C 2.363 179.443 176.870 0.350 0.000 1.083 15 L CA 1.701 56.594 54.840 0.089 0.000 0.752 15 L CB -0.741 41.311 42.059 -0.012 0.000 0.899 15 L HN 0.463 nan 8.230 nan 0.000 0.433 16 H N -1.587 117.577 119.070 0.156 0.000 2.521 16 H HA -0.080 4.477 4.556 0.001 0.000 0.286 16 H C 1.942 177.216 175.328 -0.090 0.000 1.034 16 H CA 0.885 56.983 56.048 0.083 0.000 1.278 16 H CB 0.206 29.979 29.762 0.018 0.000 1.386 16 H HN 0.277 nan 8.280 nan 0.000 0.567 17 T N 0.623 115.225 114.554 0.080 0.000 3.043 17 T HA -0.027 4.323 4.350 0.001 0.000 0.263 17 T C 2.103 176.631 174.700 -0.286 0.000 1.094 17 T CA 0.214 62.215 62.100 -0.165 0.000 1.127 17 T CB 0.031 68.821 68.868 -0.129 0.000 0.905 17 T HN 0.235 nan 8.240 nan 0.000 0.490 18 L N 1.055 122.274 121.223 -0.006 0.000 2.013 18 L HA -0.117 4.223 4.340 0.001 0.000 0.212 18 L C -0.535 176.218 176.870 -0.195 0.000 1.073 18 L CA 1.696 56.526 54.840 -0.018 0.000 0.753 18 L CB -1.735 40.514 42.059 0.317 0.000 0.890 18 L HN 0.172 nan 8.230 nan 0.000 0.432 19 P HA -0.204 nan 4.420 nan 0.000 0.217 19 P C 1.386 178.493 177.300 -0.323 0.000 1.148 19 P CA 1.804 64.710 63.100 -0.323 0.000 0.828 19 P CB -0.037 31.349 31.700 -0.523 0.000 0.783 20 A N -1.038 121.462 122.820 -0.532 0.000 1.930 20 A HA -0.153 4.167 4.320 0.001 0.000 0.217 20 A C 1.955 179.188 177.584 -0.585 0.000 1.175 20 A CA 1.456 53.055 52.037 -0.730 0.000 0.627 20 A CB -1.538 16.527 19.000 -1.559 0.000 0.815 20 A HN 0.093 nan 8.150 nan 0.000 0.443 21 L N -0.376 120.450 121.223 -0.662 0.000 2.141 21 L HA -0.087 4.253 4.340 0.001 0.000 0.209 21 L C 2.638 179.461 176.870 -0.079 0.000 1.094 21 L CA 2.105 56.622 54.840 -0.539 0.000 0.763 21 L CB -0.975 40.509 42.059 -0.959 0.000 0.908 21 L HN 0.320 nan 8.230 nan 0.000 0.437 22 T N -1.108 113.456 114.554 0.017 0.000 2.777 22 T HA -0.150 4.201 4.350 0.001 0.000 0.266 22 T C 1.463 176.202 174.700 0.065 0.000 1.040 22 T CA 1.348 63.558 62.100 0.183 0.000 1.141 22 T CB -0.217 68.755 68.868 0.173 0.000 0.868 22 T HN 0.298 nan 8.240 nan 0.000 0.444 23 D N 1.530 121.930 120.400 0.002 0.000 2.092 23 D HA -0.068 4.573 4.640 0.001 0.000 0.193 23 D C 2.458 178.650 176.300 -0.180 0.000 0.994 23 D CA 1.438 55.419 54.000 -0.031 0.000 0.828 23 D CB -0.585 40.270 40.800 0.092 0.000 0.963 23 D HN 0.377 nan 8.370 nan 0.000 0.450 24 A N 0.937 123.747 122.820 -0.016 0.000 1.892 24 A HA -0.295 4.025 4.320 0.001 0.000 0.218 24 A C 2.172 179.734 177.584 -0.037 0.000 1.188 24 A CA 2.301 54.318 52.037 -0.034 0.000 0.631 24 A CB -0.940 18.405 19.000 0.575 0.000 0.822 24 A HN 0.313 nan 8.150 nan 0.000 0.447 25 Q N -0.769 119.108 119.800 0.129 0.000 2.135 25 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 25 Q C 2.209 178.219 176.000 0.017 0.000 0.981 25 Q CA 1.912 57.788 55.803 0.122 0.000 0.856 25 Q CB -0.157 28.717 28.738 0.226 0.000 0.902 25 Q HN 0.830 nan 8.270 nan 0.000 0.425 26 Q N -0.704 119.080 119.800 -0.028 0.000 2.123 26 Q HA -0.060 4.280 4.340 0.001 0.000 0.199 26 Q C 2.000 177.937 176.000 -0.105 0.000 0.966 26 Q CA 1.109 56.883 55.803 -0.050 0.000 0.845 26 Q CB -0.024 28.689 28.738 -0.041 0.000 0.907 26 Q HN 0.435 nan 8.270 nan 0.000 0.439 27 A N 0.823 123.504 122.820 -0.232 0.000 1.930 27 A HA 0.025 4.346 4.320 0.001 0.000 0.215 27 A C 1.181 178.665 177.584 -0.166 0.000 1.176 27 A CA 0.623 52.495 52.037 -0.276 0.000 0.632 27 A CB 0.159 18.760 19.000 -0.666 0.000 0.819 27 A HN 0.252 nan 8.150 nan 0.000 0.445 28 I N 0.811 121.293 120.570 -0.147 0.000 2.555 28 I HA 0.247 4.418 4.170 0.001 0.000 0.275 28 I C -2.833 173.264 176.117 -0.033 0.000 1.082 28 I CA -2.113 59.150 61.300 -0.062 0.000 1.167 28 I CB 1.656 39.633 38.000 -0.039 0.000 1.312 28 I HN -0.038 nan 8.210 nan 0.000 0.493 29 P HA 0.121 nan 4.420 nan 0.000 0.265 29 P C 1.044 178.342 177.300 -0.003 0.000 1.193 29 P CA 0.699 63.797 63.100 -0.003 0.000 0.765 29 P CB 0.794 32.493 31.700 -0.001 0.000 0.823 30 G N 2.603 111.406 108.800 0.006 0.000 2.213 30 G HA2 -0.264 3.697 3.960 0.001 0.000 0.236 30 G HA3 -0.264 3.697 3.960 0.001 0.000 0.236 30 G C 0.270 175.155 174.900 -0.024 0.000 0.991 30 G CA -0.247 44.852 45.100 -0.001 0.000 0.629 30 G HN 0.612 nan 8.290 nan 0.000 0.517 31 I N 1.181 121.724 120.570 -0.046 0.000 2.692 31 I HA 0.426 4.596 4.170 0.001 0.000 0.284 31 I C -0.147 175.875 176.117 -0.158 0.000 1.159 31 I CA 0.146 61.359 61.300 -0.144 0.000 1.423 31 I CB 0.401 38.285 38.000 -0.192 0.000 1.380 31 I HN -0.069 nan 8.210 nan 0.000 0.580 32 K N 6.836 127.073 120.400 -0.272 0.000 2.469 32 K HA 0.473 4.794 4.320 0.001 0.000 0.254 32 K C -1.503 174.902 176.600 -0.324 0.000 0.939 32 K CA -0.510 55.690 56.287 -0.145 0.000 0.812 32 K CB 2.086 34.587 32.500 0.003 0.000 1.301 32 K HN 0.351 nan 8.250 nan 0.000 0.433 33 F N 0.689 120.708 119.950 0.116 0.000 2.508 33 F HA 0.337 4.864 4.527 0.001 0.000 0.325 33 F C 0.481 176.368 175.800 0.145 0.000 1.090 33 F CA -0.722 57.335 58.000 0.094 0.000 0.945 33 F CB 1.701 40.741 39.000 0.067 0.000 1.156 33 F HN 0.249 nan 8.300 nan 0.000 0.463 34 D N 0.872 121.452 120.400 0.300 0.000 2.272 34 D HA 0.272 4.912 4.640 0.001 0.000 0.247 34 D C -1.445 175.027 176.300 0.287 0.000 0.990 34 D CA -0.041 54.125 54.000 0.277 0.000 0.931 34 D CB 1.876 42.845 40.800 0.283 0.000 1.195 34 D HN 0.435 nan 8.370 nan 0.000 0.477 35 W N 2.206 123.548 121.300 0.070 0.000 3.132 35 W HA 0.347 5.007 4.660 0.000 0.000 0.337 35 W C -1.803 174.742 176.519 0.043 0.000 1.082 35 W CA -0.789 56.578 57.345 0.037 0.000 1.242 35 W CB 0.963 30.434 29.460 0.019 0.000 1.354 35 W HN -0.020 nan 8.180 nan 0.000 0.461 36 V N 7.057 127.267 119.914 0.494 0.000 2.408 36 V HA 0.487 4.608 4.120 0.001 0.000 0.267 36 V C -0.171 176.138 176.094 0.358 0.000 1.047 36 V CA -0.550 61.963 62.300 0.355 0.000 0.937 36 V CB 0.663 32.666 31.823 0.301 0.000 0.999 36 V HN 0.314 nan 8.190 nan 0.000 0.472 37 V N 4.126 124.116 119.914 0.127 0.000 3.087 37 V HA 0.531 4.651 4.120 0.001 0.000 0.306 37 V C -0.381 175.649 176.094 -0.107 0.000 1.187 37 V CA -0.707 61.598 62.300 0.008 0.000 0.999 37 V CB 2.445 34.123 31.823 -0.242 0.000 1.049 37 V HN 0.852 nan 8.190 nan 0.000 0.431 38 E N 2.838 122.979 120.200 -0.100 0.000 2.465 38 E HA 0.019 4.370 4.350 0.001 0.000 0.260 38 E C 1.203 177.570 176.600 -0.388 0.000 0.980 38 E CA 0.809 57.036 56.400 -0.288 0.000 0.927 38 E CB 1.083 30.588 29.700 -0.326 0.000 0.934 38 E HN 0.858 nan 8.360 nan 0.000 0.459 39 E N 2.586 122.541 120.200 -0.408 0.000 2.114 39 E HA -0.241 4.110 4.350 0.001 0.000 0.199 39 E C 1.687 178.047 176.600 -0.399 0.000 1.008 39 E CA 1.391 57.584 56.400 -0.345 0.000 0.810 39 E CB -0.364 29.155 29.700 -0.302 0.000 0.739 39 E HN 0.618 nan 8.360 nan 0.000 0.456 40 G N 0.173 108.608 108.800 -0.608 0.000 2.479 40 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 40 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 40 G C 0.754 175.309 174.900 -0.574 0.000 1.115 40 G CA 0.772 45.466 45.100 -0.677 0.000 0.757 40 G HN 0.295 nan 8.290 nan 0.000 0.560 41 F N -0.164 119.653 119.950 -0.222 0.000 2.688 41 F HA 0.531 5.059 4.527 0.001 0.000 0.310 41 F C 2.150 177.707 175.800 -0.405 0.000 1.098 41 F CA -0.961 56.865 58.000 -0.290 0.000 1.228 41 F CB -0.184 38.648 39.000 -0.280 0.000 1.042 41 F HN 0.126 nan 8.300 nan 0.000 0.557 42 A N -0.018 122.653 122.820 -0.249 0.000 2.024 42 A HA -0.224 4.096 4.320 0.001 0.000 0.220 42 A C 2.154 179.506 177.584 -0.387 0.000 1.164 42 A CA 1.640 53.497 52.037 -0.300 0.000 0.643 42 A CB -0.528 18.342 19.000 -0.217 0.000 0.806 42 A HN 0.458 nan 8.150 nan 0.000 0.451 43 Q N -0.733 118.821 119.800 -0.410 0.000 2.230 43 Q HA -0.018 4.323 4.340 0.001 0.000 0.202 43 Q C 1.891 177.070 176.000 -1.369 0.000 0.963 43 Q CA 0.972 56.431 55.803 -0.574 0.000 0.866 43 Q CB -0.228 28.362 28.738 -0.246 0.000 0.931 43 Q HN 0.780 nan 8.270 nan 0.000 0.452 44 I N 1.040 120.805 120.570 -1.342 0.000 2.099 44 I HA -0.247 3.923 4.170 0.001 0.000 0.239 44 I C -0.827 174.684 176.117 -1.009 0.000 1.066 44 I CA 1.208 61.554 61.300 -1.591 0.000 1.324 44 I CB -1.441 36.081 38.000 -0.797 0.000 1.037 44 I HN 0.124 nan 8.210 nan 0.000 0.401 45 P HA -0.174 nan 4.420 nan 0.000 0.218 45 P C 1.781 178.928 177.300 -0.255 0.000 1.148 45 P CA 1.870 64.632 63.100 -0.563 0.000 0.822 45 P CB -0.165 31.077 31.700 -0.764 0.000 0.784 46 S N -2.062 113.403 115.700 -0.392 0.000 2.442 46 S HA -0.167 4.303 4.470 0.001 0.000 0.236 46 S C 1.521 176.068 174.600 -0.089 0.000 1.007 46 S CA 0.725 58.803 58.200 -0.203 0.000 0.965 46 S CB -1.399 61.666 63.200 -0.225 0.000 0.773 46 S HN 0.165 nan 8.310 nan 0.000 0.504 47 W N 1.583 122.741 121.300 -0.236 0.000 2.800 47 W HA 0.332 4.992 4.660 0.000 0.000 0.249 47 W C 1.325 177.795 176.519 -0.081 0.000 1.294 47 W CA -0.456 56.645 57.345 -0.406 0.000 1.402 47 W CB -1.152 28.074 29.460 -0.389 0.000 1.126 47 W HN 0.438 nan 8.180 nan 0.000 0.652 48 H N 0.121 119.283 119.070 0.152 0.000 2.473 48 H HA 0.397 4.954 4.556 0.001 0.000 0.327 48 H C 1.123 176.548 175.328 0.161 0.000 1.105 48 H CA 0.557 56.709 56.048 0.173 0.000 1.280 48 H CB 1.951 31.824 29.762 0.185 0.000 1.450 48 H HN -0.050 nan 8.280 nan 0.000 0.492 49 A N 4.190 127.023 122.820 0.022 0.000 2.019 49 A HA -0.114 4.207 4.320 0.001 0.000 0.219 49 A C 2.092 179.851 177.584 0.292 0.000 1.164 49 A CA 1.565 53.680 52.037 0.129 0.000 0.644 49 A CB -0.479 18.531 19.000 0.018 0.000 0.805 49 A HN 0.719 nan 8.150 nan 0.000 0.449 50 A N -0.909 122.256 122.820 0.575 0.000 2.251 50 A HA 0.427 4.748 4.320 0.001 0.000 0.209 50 A C 0.647 178.528 177.584 0.495 0.000 1.187 50 A CA 0.166 52.513 52.037 0.517 0.000 0.823 50 A CB -0.210 19.172 19.000 0.637 0.000 0.846 50 A HN 0.220 nan 8.150 nan 0.000 0.486 51 V N 0.975 121.150 119.914 0.435 0.000 2.432 51 V HA 0.169 4.289 4.120 0.001 0.000 0.271 51 V C 1.050 177.297 176.094 0.255 0.000 1.046 51 V CA 0.076 62.592 62.300 0.360 0.000 0.945 51 V CB 1.150 33.158 31.823 0.309 0.000 0.992 51 V HN 0.666 nan 8.190 nan 0.000 0.471 52 E N 5.084 125.430 120.200 0.243 0.000 2.041 52 E HA 0.162 4.512 4.350 0.001 0.000 0.202 52 E C 0.937 177.631 176.600 0.157 0.000 0.945 52 E CA 0.608 57.114 56.400 0.176 0.000 0.878 52 E CB 0.253 30.049 29.700 0.161 0.000 0.886 52 E HN 0.472 nan 8.360 nan 0.000 0.487 53 R N 0.582 121.186 120.500 0.175 0.000 2.294 53 R HA 0.381 4.721 4.340 0.001 0.000 0.319 53 R C -1.165 175.237 176.300 0.169 0.000 0.984 53 R CA -0.603 55.589 56.100 0.153 0.000 0.861 53 R CB 1.482 31.874 30.300 0.153 0.000 1.104 53 R HN 0.155 nan 8.270 nan 0.000 0.451 54 V N 6.270 126.252 119.914 0.114 0.000 2.465 54 V HA 0.362 4.483 4.120 0.001 0.000 0.279 54 V C 0.469 176.628 176.094 0.108 0.000 1.045 54 V CA -0.393 61.960 62.300 0.088 0.000 0.938 54 V CB 1.555 33.363 31.823 -0.026 0.000 0.986 54 V HN 0.604 nan 8.190 nan 0.000 0.467 55 I N 7.618 128.280 120.570 0.154 0.000 2.428 55 I HA 0.333 4.504 4.170 0.001 0.000 0.279 55 I C -2.264 173.955 176.117 0.170 0.000 1.040 55 I CA -1.793 59.631 61.300 0.207 0.000 1.171 55 I CB 1.920 40.093 38.000 0.289 0.000 1.312 55 I HN 0.443 nan 8.210 nan 0.000 0.470 56 P HA 0.237 nan 4.420 nan 0.000 0.274 56 P C -0.736 176.476 177.300 -0.147 0.000 1.231 56 P CA -0.108 62.961 63.100 -0.052 0.000 0.790 56 P CB 1.913 33.565 31.700 -0.080 0.000 0.951 57 V N -2.516 117.167 119.914 -0.384 0.000 3.049 57 V HA 0.882 5.003 4.120 0.001 0.000 0.309 57 V C -0.551 174.990 176.094 -0.921 0.000 1.148 57 V CA -1.202 60.627 62.300 -0.786 0.000 0.990 57 V CB 1.634 33.001 31.823 -0.760 0.000 1.039 57 V HN 0.623 nan 8.190 nan 0.000 0.430 58 A N 3.236 125.063 122.820 -1.654 0.000 3.410 58 A HA 0.586 4.906 4.320 0.001 0.000 0.276 58 A C 0.737 177.577 177.584 -1.240 0.000 0.995 58 A CA -0.310 50.945 52.037 -1.302 0.000 0.934 58 A CB -0.285 17.998 19.000 -1.194 0.000 1.191 58 A HN 0.736 nan 8.150 nan 0.000 0.511 59 I N 0.379 120.526 120.570 -0.705 0.000 2.044 59 I HA -0.302 3.869 4.170 0.001 0.000 0.234 59 I C 2.607 178.706 176.117 -0.030 0.000 1.031 59 I CA 1.807 63.003 61.300 -0.174 0.000 1.305 59 I CB -1.200 36.759 38.000 -0.067 0.000 1.026 59 I HN 0.638 nan 8.210 nan 0.000 0.392 60 R N -0.204 120.244 120.500 -0.087 0.000 2.134 60 R HA -0.245 4.095 4.340 0.001 0.000 0.248 60 R C 2.481 178.781 176.300 -0.001 0.000 1.143 60 R CA 2.145 58.228 56.100 -0.028 0.000 0.957 60 R CB -0.359 29.906 30.300 -0.058 0.000 0.867 60 R HN 0.345 nan 8.270 nan 0.000 0.441 61 R N -0.134 120.312 120.500 -0.090 0.000 2.088 61 R HA -0.194 4.147 4.340 0.001 0.000 0.232 61 R C 2.059 178.437 176.300 0.131 0.000 1.136 61 R CA 2.005 58.085 56.100 -0.033 0.000 0.926 61 R CB -0.298 29.922 30.300 -0.134 0.000 0.837 61 R HN 0.251 nan 8.270 nan 0.000 0.429 62 W N 0.879 122.169 121.300 -0.016 0.000 2.311 62 W HA -0.190 4.471 4.660 0.001 0.000 0.326 62 W C 2.251 178.867 176.519 0.162 0.000 1.239 62 W CA 0.900 58.227 57.345 -0.030 0.000 1.258 62 W CB -1.408 27.946 29.460 -0.176 0.000 1.165 62 W HN 0.186 nan 8.180 nan 0.000 0.466 63 R N 0.965 121.837 120.500 0.619 0.000 2.257 63 R HA -0.210 4.131 4.340 0.001 0.000 0.265 63 R C 0.488 176.961 176.300 0.287 0.000 1.191 63 R CA 1.498 57.900 56.100 0.502 0.000 1.010 63 R CB -0.697 29.736 30.300 0.221 0.000 0.883 63 R HN 0.095 nan 8.270 nan 0.000 0.473 64 K N -0.681 119.851 120.400 0.221 0.000 2.360 64 K HA 0.483 4.804 4.320 0.001 0.000 0.235 64 K C -0.647 176.046 176.600 0.155 0.000 1.077 64 K CA 0.428 56.808 56.287 0.154 0.000 1.035 64 K CB 0.970 33.532 32.500 0.102 0.000 1.623 64 K HN 0.224 nan 8.250 nan 0.000 0.462 65 A N 1.223 124.150 122.820 0.178 0.000 5.131 65 A HA -0.080 4.241 4.320 0.001 0.000 0.111 65 A C 0.477 178.125 177.584 0.107 0.000 1.258 65 A CA -0.413 51.711 52.037 0.144 0.000 1.151 65 A CB -1.989 17.070 19.000 0.097 0.000 0.659 65 A HN 0.916 nan 8.150 nan 0.000 0.567 66 W N -0.086 121.149 121.300 -0.107 0.000 2.364 66 W HA -0.078 4.583 4.660 0.001 0.000 0.281 66 W C 0.555 176.736 176.519 -0.562 0.000 1.219 66 W CA 2.083 59.206 57.345 -0.370 0.000 1.220 66 W CB -0.115 29.006 29.460 -0.566 0.000 1.127 66 W HN 0.631 nan 8.180 nan 0.000 0.556 67 F N 0.403 120.432 119.950 0.132 0.000 2.639 67 F HA 0.162 4.690 4.527 0.001 0.000 0.302 67 F C 1.328 177.109 175.800 -0.031 0.000 1.097 67 F CA -0.051 57.972 58.000 0.039 0.000 1.294 67 F CB -0.716 38.352 39.000 0.113 0.000 1.027 67 F HN -0.387 nan 8.300 nan 0.000 0.550 68 S N 0.598 116.327 115.700 0.048 0.000 2.576 68 S HA 0.329 4.800 4.470 0.001 0.000 0.272 68 S C 1.601 176.178 174.600 -0.038 0.000 1.352 68 S CA 0.233 58.442 58.200 0.015 0.000 1.021 68 S CB 1.043 64.236 63.200 -0.011 0.000 0.887 68 S HN 0.341 nan 8.310 nan 0.000 0.542 69 A N 4.965 127.773 122.820 -0.020 0.000 1.858 69 A HA 0.064 4.385 4.320 0.001 0.000 0.216 69 A C -0.489 177.050 177.584 -0.074 0.000 1.190 69 A CA 1.420 53.435 52.037 -0.037 0.000 0.617 69 A CB -2.001 16.988 19.000 -0.017 0.000 0.827 69 A HN 0.748 nan 8.150 nan 0.000 0.443 70 P HA -0.104 nan 4.420 nan 0.000 0.216 70 P C 1.371 178.577 177.300 -0.157 0.000 1.153 70 P CA 0.733 63.784 63.100 -0.082 0.000 0.848 70 P CB -0.051 31.622 31.700 -0.044 0.000 0.787 71 I N -0.148 120.297 120.570 -0.208 0.000 2.179 71 I HA -0.219 3.952 4.170 0.001 0.000 0.242 71 I C 2.229 178.006 176.117 -0.566 0.000 1.088 71 I CA 1.589 62.638 61.300 -0.419 0.000 1.357 71 I CB -1.321 36.431 38.000 -0.412 0.000 1.051 71 I HN -0.032 nan 8.210 nan 0.000 0.409 72 K N 1.624 121.782 120.400 -0.404 0.000 2.127 72 K HA -0.171 4.149 4.320 0.001 0.000 0.208 72 K C 2.082 178.494 176.600 -0.313 0.000 1.047 72 K CA 1.832 57.903 56.287 -0.360 0.000 0.927 72 K CB -0.395 31.998 32.500 -0.179 0.000 0.716 72 K HN 0.309 nan 8.250 nan 0.000 0.450 73 A N 0.573 123.248 122.820 -0.242 0.000 1.873 73 A HA -0.162 4.159 4.320 0.001 0.000 0.215 73 A C 2.023 179.483 177.584 -0.206 0.000 1.186 73 A CA 1.748 53.681 52.037 -0.174 0.000 0.616 73 A CB -0.514 18.419 19.000 -0.112 0.000 0.823 73 A HN 0.480 nan 8.150 nan 0.000 0.442 74 E N -0.475 119.549 120.200 -0.295 0.000 2.051 74 E HA -0.197 4.153 4.350 0.001 0.000 0.192 74 E C 2.326 178.679 176.600 -0.413 0.000 0.991 74 E CA 1.177 57.413 56.400 -0.274 0.000 0.799 74 E CB -0.178 29.362 29.700 -0.267 0.000 0.748 74 E HN 0.530 nan 8.360 nan 0.000 0.449 75 R N 0.828 120.840 120.500 -0.814 0.000 2.096 75 R HA -0.140 4.201 4.340 0.001 0.000 0.235 75 R C 2.354 178.528 176.300 -0.210 0.000 1.127 75 R CA 1.331 57.004 56.100 -0.712 0.000 0.968 75 R CB -0.132 29.617 30.300 -0.919 0.000 0.861 75 R HN 0.003 nan 8.270 nan 0.000 0.440 76 K N 0.633 120.913 120.400 -0.201 0.000 2.025 76 K HA -0.065 4.255 4.320 0.001 0.000 0.207 76 K C 2.070 178.642 176.600 -0.046 0.000 1.049 76 K CA 1.292 57.520 56.287 -0.099 0.000 0.933 76 K CB -0.097 32.347 32.500 -0.094 0.000 0.714 76 K HN 0.139 nan 8.250 nan 0.000 0.438 77 A N 0.772 123.577 122.820 -0.026 0.000 1.940 77 A HA -0.168 4.152 4.320 0.001 0.000 0.219 77 A C 2.011 179.646 177.584 0.085 0.000 1.176 77 A CA 1.469 53.522 52.037 0.027 0.000 0.631 77 A CB -0.861 18.164 19.000 0.042 0.000 0.814 77 A HN 0.562 nan 8.150 nan 0.000 0.446 78 F N 0.679 120.634 119.950 0.008 0.000 2.075 78 F HA -0.152 4.375 4.527 0.001 0.000 0.297 78 F C 2.282 178.123 175.800 0.068 0.000 1.113 78 F CA 2.018 60.068 58.000 0.085 0.000 1.218 78 F CB -0.584 38.529 39.000 0.189 0.000 0.984 78 F HN 0.215 nan 8.300 nan 0.000 0.472 79 R N 0.449 120.722 120.500 -0.378 0.000 2.083 79 R HA -0.193 4.147 4.340 0.001 0.000 0.237 79 R C 2.252 178.386 176.300 -0.277 0.000 1.137 79 R CA 2.183 58.019 56.100 -0.440 0.000 0.951 79 R CB -0.450 29.753 30.300 -0.162 0.000 0.851 79 R HN 0.466 nan 8.270 nan 0.000 0.434 80 E N -0.358 119.758 120.200 -0.140 0.000 2.077 80 E HA -0.190 4.161 4.350 0.001 0.000 0.193 80 E C 1.933 178.499 176.600 -0.057 0.000 0.989 80 E CA 1.157 57.516 56.400 -0.069 0.000 0.800 80 E CB -0.098 29.584 29.700 -0.030 0.000 0.746 80 E HN 0.490 nan 8.360 nan 0.000 0.452 81 A N 1.280 124.065 122.820 -0.059 0.000 1.930 81 A HA -0.134 4.186 4.320 0.001 0.000 0.217 81 A C 2.163 179.737 177.584 -0.018 0.000 1.175 81 A CA 0.848 52.884 52.037 -0.001 0.000 0.627 81 A CB -0.446 18.595 19.000 0.067 0.000 0.815 81 A HN 0.224 nan 8.150 nan 0.000 0.443 82 L N -0.210 120.907 121.223 -0.177 0.000 2.083 82 L HA -0.151 4.189 4.340 0.001 0.000 0.209 82 L C 2.050 178.888 176.870 -0.053 0.000 1.083 82 L CA 2.177 56.917 54.840 -0.166 0.000 0.752 82 L CB -0.476 41.269 42.059 -0.523 0.000 0.899 82 L HN 0.502 nan 8.230 nan 0.000 0.433 83 Q N -1.161 118.583 119.800 -0.093 0.000 2.360 83 Q HA 0.184 4.525 4.340 0.001 0.000 0.202 83 Q C 2.111 178.176 176.000 0.107 0.000 0.915 83 Q CA 0.449 56.222 55.803 -0.050 0.000 0.943 83 Q CB 0.075 28.779 28.738 -0.056 0.000 1.064 83 Q HN 0.634 nan 8.270 nan 0.000 0.511 84 A N 1.838 124.690 122.820 0.052 0.000 1.884 84 A HA -0.190 4.130 4.320 0.001 0.000 0.219 84 A C 1.249 178.832 177.584 -0.001 0.000 1.197 84 A CA 1.385 53.442 52.037 0.033 0.000 0.637 84 A CB -0.066 18.948 19.000 0.022 0.000 0.827 84 A HN 0.136 nan 8.150 nan 0.000 0.450 85 K N -0.297 120.054 120.400 -0.083 0.000 2.166 85 K HA 0.305 4.626 4.320 0.001 0.000 0.245 85 K C -1.159 175.242 176.600 -0.332 0.000 0.967 85 K CA -0.697 55.417 56.287 -0.289 0.000 0.863 85 K CB 0.626 32.801 32.500 -0.541 0.000 1.107 85 K HN 0.313 nan 8.250 nan 0.000 0.436 86 N N 2.817 121.332 118.700 -0.308 0.000 2.546 86 N HA 0.144 4.885 4.740 0.001 0.000 0.238 86 N C -1.254 174.128 175.510 -0.215 0.000 0.984 86 N CA -0.249 52.713 53.050 -0.147 0.000 0.935 86 N CB 0.613 39.043 38.487 -0.095 0.000 1.122 86 N HN 0.357 nan 8.380 nan 0.000 0.510 87 Y N 0.582 120.924 120.300 0.070 0.000 2.326 87 Y HA 0.054 4.605 4.550 0.001 0.000 0.333 87 Y C 1.830 177.746 175.900 0.028 0.000 1.240 87 Y CA -0.195 57.925 58.100 0.033 0.000 1.365 87 Y CB 0.898 39.375 38.460 0.029 0.000 1.289 87 Y HN 0.393 nan 8.280 nan 0.000 0.548 88 D N 1.146 121.648 120.400 0.170 0.000 2.317 88 D HA 0.158 4.798 4.640 0.001 0.000 0.211 88 D C -0.031 176.338 176.300 0.116 0.000 0.966 88 D CA 0.907 54.965 54.000 0.096 0.000 0.876 88 D CB 0.335 41.160 40.800 0.041 0.000 0.927 88 D HN 0.510 nan 8.370 nan 0.000 0.519 89 A N 0.096 122.995 122.820 0.131 0.000 2.565 89 A HA 0.432 4.752 4.320 0.001 0.000 0.298 89 A C -1.339 176.261 177.584 0.027 0.000 1.062 89 A CA -0.583 51.516 52.037 0.103 0.000 0.723 89 A CB 1.422 20.396 19.000 -0.043 0.000 1.282 89 A HN -0.103 nan 8.150 nan 0.000 0.400 90 V N 3.115 123.064 119.914 0.057 0.000 2.409 90 V HA 0.488 4.608 4.120 0.001 0.000 0.291 90 V C -0.434 175.614 176.094 -0.076 0.000 1.020 90 V CA -0.175 62.084 62.300 -0.067 0.000 0.848 90 V CB 1.306 33.130 31.823 0.002 0.000 0.990 90 V HN 0.680 nan 8.190 nan 0.000 0.430 91 I N 4.052 124.489 120.570 -0.221 0.000 2.354 91 I HA 0.335 4.505 4.170 0.001 0.000 0.286 91 I C -0.332 175.643 176.117 -0.237 0.000 1.007 91 I CA -0.343 60.786 61.300 -0.284 0.000 1.167 91 I CB 1.592 39.242 38.000 -0.583 0.000 1.320 91 I HN 0.520 nan 8.210 nan 0.000 0.458 92 D N 6.378 126.650 120.400 -0.214 0.000 2.393 92 D HA 0.266 4.906 4.640 0.001 0.000 0.232 92 D C 0.585 176.799 176.300 -0.144 0.000 1.192 92 D CA -0.083 53.825 54.000 -0.154 0.000 0.882 92 D CB 1.674 42.399 40.800 -0.125 0.000 1.038 92 D HN 0.672 nan 8.370 nan 0.000 0.499 93 A N 3.763 126.531 122.820 -0.088 0.000 2.275 93 A HA 0.008 4.329 4.320 0.001 0.000 0.212 93 A C 1.698 179.269 177.584 -0.022 0.000 1.201 93 A CA 0.115 52.128 52.037 -0.039 0.000 0.843 93 A CB 0.105 19.101 19.000 -0.007 0.000 0.873 93 A HN 0.600 nan 8.150 nan 0.000 0.492 94 Q N -0.763 119.033 119.800 -0.007 0.000 2.165 94 Q HA 0.241 4.581 4.340 0.001 0.000 0.197 94 Q C 1.237 177.249 176.000 0.020 0.000 0.952 94 Q CA 0.990 56.800 55.803 0.012 0.000 0.848 94 Q CB -0.028 28.726 28.738 0.026 0.000 0.931 94 Q HN 0.839 nan 8.270 nan 0.000 0.470 95 G N 0.898 109.735 108.800 0.061 0.000 2.249 95 G HA2 -0.250 3.711 3.960 0.001 0.000 0.273 95 G HA3 -0.250 3.711 3.960 0.001 0.000 0.273 95 G C -0.381 174.543 174.900 0.041 0.000 1.036 95 G CA 0.570 45.730 45.100 0.100 0.000 0.824 95 G HN 0.275 nan 8.290 nan 0.000 0.504 96 L N -0.855 120.375 121.223 0.012 0.000 2.334 96 L HA 0.446 4.787 4.340 0.001 0.000 0.273 96 L C 1.862 178.660 176.870 -0.120 0.000 1.013 96 L CA -1.364 53.449 54.840 -0.046 0.000 0.816 96 L CB 1.723 43.758 42.059 -0.039 0.000 1.278 96 L HN -0.080 nan 8.230 nan 0.000 0.431 97 V N 1.626 121.452 119.914 -0.148 0.000 2.343 97 V HA -0.255 3.865 4.120 0.001 0.000 0.247 97 V C 2.356 178.276 176.094 -0.289 0.000 1.051 97 V CA 1.937 64.077 62.300 -0.268 0.000 1.036 97 V CB -0.520 31.227 31.823 -0.127 0.000 0.654 97 V HN 0.820 nan 8.190 nan 0.000 0.451 98 K N 0.765 121.074 120.400 -0.152 0.000 2.057 98 K HA -0.192 4.129 4.320 0.001 0.000 0.207 98 K C 2.329 178.874 176.600 -0.092 0.000 1.049 98 K CA 1.861 58.084 56.287 -0.107 0.000 0.931 98 K CB -0.204 32.258 32.500 -0.063 0.000 0.714 98 K HN 0.642 nan 8.250 nan 0.000 0.440 99 S N -0.239 115.414 115.700 -0.079 0.000 2.436 99 S HA 0.015 4.486 4.470 0.001 0.000 0.228 99 S C 2.090 176.657 174.600 -0.054 0.000 1.014 99 S CA 0.591 58.775 58.200 -0.027 0.000 0.950 99 S CB 0.052 63.254 63.200 0.004 0.000 0.784 99 S HN 0.359 nan 8.310 nan 0.000 0.504 100 A N 1.708 124.410 122.820 -0.196 0.000 1.930 100 A HA 0.518 4.839 4.320 0.001 0.000 0.215 100 A C 2.394 179.769 177.584 -0.349 0.000 1.176 100 A CA 1.215 53.080 52.037 -0.288 0.000 0.632 100 A CB -1.098 17.536 19.000 -0.609 0.000 0.819 100 A HN 0.735 nan 8.150 nan 0.000 0.445 101 A N -0.970 121.593 122.820 -0.428 0.000 1.975 101 A HA 0.208 4.529 4.320 0.001 0.000 0.215 101 A C 1.859 179.459 177.584 0.027 0.000 1.170 101 A CA 1.013 52.955 52.037 -0.157 0.000 0.656 101 A CB -0.197 18.731 19.000 -0.121 0.000 0.821 101 A HN 0.352 nan 8.150 nan 0.000 0.449 102 L N -0.888 120.360 121.223 0.041 0.000 2.375 102 L HA 0.074 4.415 4.340 0.001 0.000 0.215 102 L C 1.731 178.745 176.870 0.239 0.000 1.108 102 L CA 1.023 55.962 54.840 0.164 0.000 0.830 102 L CB -0.189 41.979 42.059 0.180 0.000 0.959 102 L HN 0.274 nan 8.230 nan 0.000 0.457 103 V N -2.044 117.974 119.914 0.174 0.000 3.927 103 V HA -0.009 4.112 4.120 0.001 0.000 0.190 103 V C 2.222 178.390 176.094 0.124 0.000 1.201 103 V CA 0.961 63.388 62.300 0.212 0.000 1.324 103 V CB -0.219 31.748 31.823 0.240 0.000 1.545 103 V HN 0.092 nan 8.190 nan 0.000 0.534 104 T N 1.009 115.628 114.554 0.107 0.000 2.649 104 T HA -0.354 3.996 4.350 0.001 0.000 0.268 104 T C 1.894 176.671 174.700 0.130 0.000 1.036 104 T CA 2.582 64.752 62.100 0.116 0.000 1.157 104 T CB -0.402 68.572 68.868 0.176 0.000 0.861 104 T HN 0.350 nan 8.240 nan 0.000 0.445 105 R N 0.637 121.226 120.500 0.148 0.000 2.117 105 R HA -0.074 4.266 4.340 0.001 0.000 0.243 105 R C 2.190 178.550 176.300 0.099 0.000 1.143 105 R CA 1.361 57.568 56.100 0.178 0.000 0.968 105 R CB -0.397 30.041 30.300 0.230 0.000 0.863 105 R HN 0.423 nan 8.270 nan 0.000 0.444 106 L N 0.207 121.463 121.223 0.056 0.000 2.492 106 L HA 0.183 4.524 4.340 0.001 0.000 0.223 106 L C 1.021 177.801 176.870 -0.151 0.000 1.132 106 L CA -0.085 54.739 54.840 -0.027 0.000 0.850 106 L CB -0.120 41.921 42.059 -0.030 0.000 0.966 106 L HN 0.159 nan 8.230 nan 0.000 0.454 107 A N -0.634 122.133 122.820 -0.089 0.000 2.351 107 A HA 0.293 4.614 4.320 0.001 0.000 0.257 107 A C -0.434 177.083 177.584 -0.112 0.000 1.087 107 A CA -0.330 51.639 52.037 -0.113 0.000 0.798 107 A CB 0.082 19.103 19.000 0.034 0.000 1.033 107 A HN 0.173 nan 8.150 nan 0.000 0.488 108 H N 0.277 119.449 119.070 0.169 0.000 2.562 108 H HA 0.573 5.129 4.556 0.001 0.000 0.314 108 H C 0.684 176.113 175.328 0.169 0.000 1.079 108 H CA 0.765 56.886 56.048 0.122 0.000 1.349 108 H CB 0.953 30.748 29.762 0.055 0.000 1.432 108 H HN 1.250 nan 8.280 nan 0.000 0.479 109 G N 0.938 109.880 108.800 0.237 0.000 2.334 109 G HA2 -0.080 3.880 3.960 0.001 0.000 0.566 109 G HA3 -0.080 3.880 3.960 0.001 0.000 0.566 109 G C -1.082 173.903 174.900 0.143 0.000 1.413 109 G CA -0.996 44.218 45.100 0.190 0.000 0.993 109 G HN 0.469 nan 8.290 nan 0.000 0.642 110 V N 1.268 121.254 119.914 0.119 0.000 2.557 110 V HA 0.152 4.273 4.120 0.001 0.000 0.301 110 V C 0.822 176.968 176.094 0.086 0.000 1.026 110 V CA 0.507 62.845 62.300 0.062 0.000 1.137 110 V CB 0.488 32.340 31.823 0.047 0.000 0.917 110 V HN 0.582 nan 8.190 nan 0.000 0.484 111 K N 5.628 126.046 120.400 0.031 0.000 2.234 111 K HA 0.472 4.792 4.320 0.001 0.000 0.277 111 K C -0.445 176.134 176.600 -0.034 0.000 1.038 111 K CA -0.519 55.814 56.287 0.077 0.000 0.888 111 K CB 0.974 33.574 32.500 0.168 0.000 1.091 111 K HN 0.720 nan 8.250 nan 0.000 0.467 112 H N 0.852 119.874 119.070 -0.080 0.000 2.499 112 H HA 0.568 5.124 4.556 0.001 0.000 0.340 112 H C 0.195 175.246 175.328 -0.461 0.000 1.148 112 H CA -0.733 55.239 56.048 -0.126 0.000 1.215 112 H CB 2.223 31.985 29.762 0.001 0.000 1.529 112 H HN 0.880 nan 8.280 nan 0.000 0.510 113 G N 0.954 109.496 108.800 -0.430 0.000 2.495 113 G HA2 0.309 4.270 3.960 0.001 0.000 0.294 113 G HA3 0.309 4.270 3.960 0.001 0.000 0.294 113 G C -1.049 173.721 174.900 -0.215 0.000 1.397 113 G CA -0.949 43.629 45.100 -0.871 0.000 0.790 113 G HN 0.409 nan 8.290 nan 0.000 0.486 114 M N 1.641 121.213 119.600 -0.045 0.000 2.242 114 M HA 0.227 4.707 4.480 0.001 0.000 0.344 114 M C 0.531 176.959 176.300 0.214 0.000 1.140 114 M CA -0.596 54.764 55.300 0.100 0.000 1.160 114 M CB 0.669 33.297 32.600 0.048 0.000 1.491 114 M HN 0.767 nan 8.290 nan 0.000 0.459 115 D N 1.543 122.037 120.400 0.157 0.000 2.384 115 D HA -0.109 4.532 4.640 0.001 0.000 0.244 115 D C 0.835 177.265 176.300 0.217 0.000 1.251 115 D CA -0.418 53.708 54.000 0.211 0.000 0.961 115 D CB 0.453 41.382 40.800 0.215 0.000 1.116 115 D HN 0.824 nan 8.370 nan 0.000 0.484 116 W N 0.926 122.274 121.300 0.080 0.000 2.305 116 W HA -0.269 4.391 4.660 0.001 0.000 0.308 116 W C 1.530 178.077 176.519 0.047 0.000 1.226 116 W CA 2.431 59.810 57.345 0.058 0.000 1.253 116 W CB 0.049 29.535 29.460 0.044 0.000 1.146 116 W HN 0.645 nan 8.180 nan 0.000 0.507 117 Q N -0.714 119.203 119.800 0.194 0.000 2.425 117 Q HA -0.013 4.328 4.340 0.001 0.000 0.204 117 Q C 1.518 177.479 176.000 -0.065 0.000 0.933 117 Q CA 1.467 57.312 55.803 0.071 0.000 0.939 117 Q CB -0.407 28.475 28.738 0.239 0.000 1.044 117 Q HN 0.219 nan 8.270 nan 0.000 0.513 118 T N -3.576 110.912 114.554 -0.110 0.000 2.975 118 T HA 0.479 4.830 4.350 0.001 0.000 0.257 118 T C 0.779 175.420 174.700 -0.099 0.000 1.003 118 T CA 0.079 62.080 62.100 -0.164 0.000 0.932 118 T CB 0.397 69.085 68.868 -0.300 0.000 1.087 118 T HN 0.278 nan 8.240 nan 0.000 0.512 119 A N 1.910 124.691 122.820 -0.065 0.000 2.425 119 A HA 0.596 4.917 4.320 0.001 0.000 0.249 119 A C 1.563 179.099 177.584 -0.081 0.000 1.084 119 A CA -0.369 51.652 52.037 -0.027 0.000 0.781 119 A CB 0.355 19.384 19.000 0.048 0.000 1.019 119 A HN 0.360 nan 8.150 nan 0.000 0.490 120 R N 0.795 121.263 120.500 -0.053 0.000 2.140 120 R HA -0.172 4.168 4.340 0.001 0.000 0.250 120 R C -0.098 176.145 176.300 -0.095 0.000 1.150 120 R CA 2.397 58.457 56.100 -0.066 0.000 0.966 120 R CB -0.071 30.204 30.300 -0.042 0.000 0.869 120 R HN 0.836 nan 8.270 nan 0.000 0.445 121 E N -1.010 119.129 120.200 -0.101 0.000 2.325 121 E HA 0.165 4.515 4.350 0.001 0.000 0.248 121 E C -2.229 174.242 176.600 -0.215 0.000 0.912 121 E CA -1.963 54.350 56.400 -0.145 0.000 0.782 121 E CB 2.066 31.707 29.700 -0.097 0.000 1.264 121 E HN 0.031 nan 8.360 nan 0.000 0.417 122 P HA -0.267 nan 4.420 nan 0.000 0.219 122 P C 1.191 178.192 177.300 -0.497 0.000 1.158 122 P CA 1.318 63.943 63.100 -0.792 0.000 0.895 122 P CB 0.254 30.974 31.700 -1.632 0.000 0.792 123 L N -1.853 119.184 121.223 -0.310 0.000 2.261 123 L HA -0.195 4.146 4.340 0.001 0.000 0.216 123 L C 2.283 179.268 176.870 0.192 0.000 1.114 123 L CA 1.196 56.093 54.840 0.096 0.000 0.777 123 L CB -0.801 41.335 42.059 0.127 0.000 0.910 123 L HN -0.008 nan 8.230 nan 0.000 0.440 124 A N -0.458 122.399 122.820 0.062 0.000 2.066 124 A HA -0.170 4.150 4.320 0.001 0.000 0.218 124 A C 2.462 179.919 177.584 -0.213 0.000 1.157 124 A CA 1.411 53.455 52.037 0.011 0.000 0.670 124 A CB -0.488 18.471 19.000 -0.068 0.000 0.804 124 A HN 0.525 nan 8.150 nan 0.000 0.453 125 S N 0.244 115.902 115.700 -0.069 0.000 2.440 125 S HA -0.094 4.377 4.470 0.001 0.000 0.238 125 S C 1.675 176.203 174.600 -0.119 0.000 1.010 125 S CA 1.318 59.490 58.200 -0.046 0.000 0.972 125 S CB -0.705 62.643 63.200 0.246 0.000 0.774 125 S HN 0.502 nan 8.310 nan 0.000 0.501 126 L N -0.847 120.354 121.223 -0.038 0.000 2.376 126 L HA 0.113 4.453 4.340 0.001 0.000 0.219 126 L C 1.496 178.175 176.870 -0.319 0.000 1.133 126 L CA 0.872 55.625 54.840 -0.144 0.000 0.816 126 L CB -0.613 41.332 42.059 -0.190 0.000 0.933 126 L HN 0.298 nan 8.230 nan 0.000 0.449 127 F N -1.394 118.305 119.950 -0.418 0.000 2.797 127 F HA 0.064 4.591 4.527 0.001 0.000 0.302 127 F C 0.507 176.188 175.800 -0.198 0.000 1.130 127 F CA -0.284 57.519 58.000 -0.329 0.000 1.387 127 F CB -0.308 38.497 39.000 -0.325 0.000 1.107 127 F HN -0.072 nan 8.300 nan 0.000 0.577 128 Y N -0.455 119.931 120.300 0.142 0.000 2.453 128 Y HA 0.337 4.887 4.550 0.001 0.000 0.326 128 Y C 1.257 177.148 175.900 -0.016 0.000 1.186 128 Y CA -2.015 56.121 58.100 0.060 0.000 1.200 128 Y CB 0.208 38.694 38.460 0.043 0.000 1.247 128 Y HN -0.223 nan 8.280 nan 0.000 0.482 129 N N 0.585 119.353 118.700 0.113 0.000 2.336 129 N HA 0.012 4.753 4.740 0.001 0.000 0.177 129 N C -0.165 175.290 175.510 -0.092 0.000 1.018 129 N CA 0.723 53.765 53.050 -0.013 0.000 0.878 129 N CB 0.338 38.793 38.487 -0.053 0.000 0.997 129 N HN 0.413 nan 8.380 nan 0.000 0.433 130 R N 1.501 121.885 120.500 -0.195 0.000 2.393 130 R HA 0.371 4.712 4.340 0.001 0.000 0.315 130 R C -0.724 175.374 176.300 -0.337 0.000 0.952 130 R CA -0.496 55.398 56.100 -0.343 0.000 0.842 130 R CB 1.522 31.464 30.300 -0.598 0.000 1.163 130 R HN -0.098 nan 8.270 nan 0.000 0.450 131 K N 2.959 123.188 120.400 -0.286 0.000 2.307 131 K HA 0.379 4.699 4.320 0.001 0.000 0.263 131 K C -0.414 176.030 176.600 -0.261 0.000 0.973 131 K CA -0.454 55.752 56.287 -0.135 0.000 0.846 131 K CB 1.269 33.813 32.500 0.073 0.000 1.100 131 K HN 0.409 nan 8.250 nan 0.000 0.438 132 H N 0.951 120.074 119.070 0.089 0.000 2.499 132 H HA 0.177 4.733 4.556 0.001 0.000 0.340 132 H C -0.603 174.786 175.328 0.101 0.000 1.148 132 H CA -0.509 55.590 56.048 0.086 0.000 1.215 132 H CB 1.478 31.268 29.762 0.046 0.000 1.529 132 H HN 0.537 nan 8.280 nan 0.000 0.510 133 H N 3.101 122.264 119.070 0.155 0.000 2.690 133 H HA 0.188 4.744 4.556 0.001 0.000 0.289 133 H C -0.910 174.465 175.328 0.077 0.000 1.089 133 H CA -0.601 55.508 56.048 0.101 0.000 1.299 133 H CB -0.072 29.737 29.762 0.079 0.000 1.405 133 H HN 0.358 nan 8.280 nan 0.000 0.463 134 I N 4.841 125.320 120.570 -0.152 0.000 2.359 134 I HA 0.205 4.376 4.170 0.001 0.000 0.284 134 I C 0.579 176.610 176.117 -0.143 0.000 1.018 134 I CA -0.380 60.872 61.300 -0.079 0.000 1.173 134 I CB 1.154 39.122 38.000 -0.054 0.000 1.326 134 I HN 0.577 nan 8.210 nan 0.000 0.462 135 A N 6.275 129.076 122.820 -0.031 0.000 2.598 135 A HA 0.004 4.324 4.320 0.001 0.000 0.239 135 A C 1.361 178.922 177.584 -0.039 0.000 1.032 135 A CA 0.473 52.509 52.037 -0.002 0.000 0.760 135 A CB 0.060 19.096 19.000 0.060 0.000 0.946 135 A HN 0.814 nan 8.150 nan 0.000 0.512 136 K N 1.055 121.429 120.400 -0.043 0.000 2.167 136 K HA -0.060 4.261 4.320 0.001 0.000 0.203 136 K C 0.358 176.938 176.600 -0.032 0.000 1.052 136 K CA 0.877 57.135 56.287 -0.048 0.000 0.956 136 K CB 0.045 32.516 32.500 -0.049 0.000 0.735 136 K HN 0.824 nan 8.250 nan 0.000 0.451 137 Q N 2.555 122.349 119.800 -0.010 0.000 3.004 137 Q HA 0.004 4.344 4.340 0.001 0.000 0.256 137 Q C -0.483 175.519 176.000 0.003 0.000 1.387 137 Q CA 0.179 55.980 55.803 -0.004 0.000 0.962 137 Q CB -0.214 28.529 28.738 0.007 0.000 1.676 137 Q HN 0.305 nan 8.270 nan 0.000 0.568 138 Q N -1.245 118.553 119.800 -0.004 0.000 2.848 138 Q HA 0.199 4.539 4.340 0.001 0.000 0.288 138 Q C -1.223 174.785 176.000 0.013 0.000 0.907 138 Q CA -0.950 54.866 55.803 0.022 0.000 0.792 138 Q CB 0.734 29.485 28.738 0.022 0.000 1.534 138 Q HN 0.382 nan 8.270 nan 0.000 0.419 139 H N 0.408 119.466 119.070 -0.021 0.000 2.871 139 H HA 0.189 4.745 4.556 0.001 0.000 0.355 139 H C 0.948 176.197 175.328 -0.133 0.000 1.092 139 H CA 1.446 57.464 56.048 -0.050 0.000 1.420 139 H CB 1.740 31.521 29.762 0.032 0.000 1.400 139 H HN 0.839 nan 8.280 nan 0.000 0.604 140 A N 4.854 127.435 122.820 -0.397 0.000 1.948 140 A HA -0.175 4.146 4.320 0.001 0.000 0.220 140 A C 2.651 180.165 177.584 -0.115 0.000 1.177 140 A CA 1.861 53.772 52.037 -0.210 0.000 0.636 140 A CB -0.787 18.080 19.000 -0.222 0.000 0.815 140 A HN 0.554 nan 8.150 nan 0.000 0.449 141 V N 0.227 120.113 119.914 -0.046 0.000 2.295 141 V HA -0.230 3.891 4.120 0.001 0.000 0.246 141 V C 2.577 178.443 176.094 -0.379 0.000 1.049 141 V CA 2.195 64.248 62.300 -0.412 0.000 1.024 141 V CB -0.690 30.457 31.823 -1.127 0.000 0.648 141 V HN 0.549 nan 8.190 nan 0.000 0.447 142 E N 0.121 120.166 120.200 -0.258 0.000 2.106 142 E HA -0.154 4.196 4.350 0.001 0.000 0.192 142 E C 2.374 178.903 176.600 -0.118 0.000 0.984 142 E CA 0.919 57.226 56.400 -0.155 0.000 0.806 142 E CB -0.322 29.354 29.700 -0.039 0.000 0.750 142 E HN 0.584 nan 8.360 nan 0.000 0.458 143 R N 0.227 120.666 120.500 -0.100 0.000 2.081 143 R HA -0.064 4.276 4.340 0.001 0.000 0.235 143 R C 2.377 178.620 176.300 -0.096 0.000 1.131 143 R CA 1.670 57.719 56.100 -0.084 0.000 0.960 143 R CB -0.507 29.745 30.300 -0.080 0.000 0.856 143 R HN 0.098 nan 8.270 nan 0.000 0.436 144 T N 0.613 115.083 114.554 -0.141 0.000 2.821 144 T HA -0.055 4.295 4.350 0.001 0.000 0.267 144 T C 1.768 176.339 174.700 -0.216 0.000 1.046 144 T CA 1.003 63.003 62.100 -0.168 0.000 1.139 144 T CB -0.059 68.645 68.868 -0.274 0.000 0.871 144 T HN 0.270 nan 8.240 nan 0.000 0.454 145 R N 0.809 121.162 120.500 -0.246 0.000 2.092 145 R HA -0.036 4.305 4.340 0.001 0.000 0.231 145 R C 2.529 178.776 176.300 -0.089 0.000 1.119 145 R CA 1.247 57.229 56.100 -0.196 0.000 0.970 145 R CB -0.146 30.050 30.300 -0.173 0.000 0.864 145 R HN 0.492 nan 8.270 nan 0.000 0.440 146 E N 0.681 120.828 120.200 -0.089 0.000 2.072 146 E HA -0.192 4.159 4.350 0.001 0.000 0.191 146 E C 1.892 178.422 176.600 -0.117 0.000 0.985 146 E CA 0.740 57.088 56.400 -0.087 0.000 0.801 146 E CB 0.062 29.727 29.700 -0.058 0.000 0.750 146 E HN 0.086 nan 8.360 nan 0.000 0.452 147 L N 0.244 121.427 121.223 -0.068 0.000 2.012 147 L HA -0.156 4.184 4.340 0.001 0.000 0.210 147 L C 1.962 178.757 176.870 -0.126 0.000 1.073 147 L CA 1.712 56.499 54.840 -0.087 0.000 0.748 147 L CB -0.664 41.404 42.059 0.016 0.000 0.891 147 L HN 0.134 nan 8.230 nan 0.000 0.431 148 F N -0.072 119.707 119.950 -0.285 0.000 2.134 148 F HA -0.117 4.411 4.527 0.001 0.000 0.299 148 F C 2.523 178.035 175.800 -0.480 0.000 1.097 148 F CA 1.125 58.964 58.000 -0.268 0.000 1.264 148 F CB -1.404 37.528 39.000 -0.113 0.000 1.001 148 F HN 0.202 nan 8.300 nan 0.000 0.479 149 A N 0.005 122.565 122.820 -0.433 0.000 1.865 149 A HA -0.233 4.088 4.320 0.001 0.000 0.217 149 A C 2.269 179.422 177.584 -0.718 0.000 1.191 149 A CA 1.930 53.331 52.037 -1.061 0.000 0.623 149 A CB -0.694 17.959 19.000 -0.578 0.000 0.826 149 A HN 0.340 nan 8.150 nan 0.000 0.444 150 K N -0.109 120.004 120.400 -0.478 0.000 2.148 150 K HA -0.042 4.279 4.320 0.001 0.000 0.204 150 K C 2.232 178.530 176.600 -0.503 0.000 1.050 150 K CA 1.394 57.427 56.287 -0.423 0.000 0.942 150 K CB -0.126 32.127 32.500 -0.412 0.000 0.724 150 K HN 0.443 nan 8.250 nan 0.000 0.446 151 S N 1.066 116.369 115.700 -0.661 0.000 2.406 151 S HA 0.027 4.497 4.470 0.001 0.000 0.228 151 S C 1.523 175.844 174.600 -0.466 0.000 1.020 151 S CA 0.769 58.583 58.200 -0.643 0.000 0.965 151 S CB 0.072 62.741 63.200 -0.884 0.000 0.798 151 S HN 0.204 nan 8.310 nan 0.000 0.488 152 L N 0.635 121.643 121.223 -0.358 0.000 2.728 152 L HA 0.347 4.688 4.340 0.001 0.000 0.238 152 L C 1.123 177.983 176.870 -0.016 0.000 1.143 152 L CA -0.046 54.711 54.840 -0.137 0.000 0.937 152 L CB -0.206 41.891 42.059 0.062 0.000 1.225 152 L HN 0.391 nan 8.230 nan 0.000 0.507 153 G N 1.075 109.812 108.800 -0.104 0.000 2.298 153 G HA2 -0.307 3.653 3.960 0.001 0.000 0.287 153 G HA3 -0.307 3.653 3.960 0.001 0.000 0.287 153 G C -0.356 174.596 174.900 0.086 0.000 1.075 153 G CA 0.470 45.565 45.100 -0.009 0.000 0.960 153 G HN 0.520 nan 8.290 nan 0.000 0.502 154 Y N -1.988 118.310 120.300 -0.004 0.000 2.581 154 Y HA 0.771 5.321 4.550 0.001 0.000 0.337 154 Y C -0.135 175.768 175.900 0.004 0.000 1.108 154 Y CA -1.535 56.569 58.100 0.007 0.000 1.033 154 Y CB 0.561 39.031 38.460 0.015 0.000 1.318 154 Y HN 0.794 nan 8.280 nan 0.000 0.459 155 S N 1.990 117.816 115.700 0.210 0.000 2.537 155 S HA 0.331 4.802 4.470 0.001 0.000 0.275 155 S C -0.398 174.329 174.600 0.212 0.000 1.272 155 S CA -1.032 57.236 58.200 0.113 0.000 1.050 155 S CB 1.282 64.532 63.200 0.085 0.000 0.961 155 S HN 0.836 nan 8.310 nan 0.000 0.496 156 K N 2.574 123.036 120.400 0.103 0.000 2.416 156 K HA 0.210 4.531 4.320 0.001 0.000 0.283 156 K C -2.442 174.217 176.600 0.099 0.000 1.037 156 K CA -1.439 54.925 56.287 0.128 0.000 0.995 156 K CB -0.149 32.375 32.500 0.041 0.000 0.938 156 K HN 0.403 nan 8.250 nan 0.000 0.475 157 P HA 0.008 nan 4.420 nan 0.000 0.268 157 P C -0.026 177.300 177.300 0.042 0.000 1.205 157 P CA -0.237 62.899 63.100 0.060 0.000 0.771 157 P CB 0.719 32.446 31.700 0.045 0.000 0.858 158 Q N 0.189 120.010 119.800 0.035 0.000 2.436 158 Q HA -0.023 4.318 4.340 0.001 0.000 0.209 158 Q C 0.788 176.804 176.000 0.027 0.000 0.965 158 Q CA 0.793 56.613 55.803 0.029 0.000 0.910 158 Q CB -0.781 27.971 28.738 0.024 0.000 0.980 158 Q HN 0.645 nan 8.270 nan 0.000 0.491 159 T N -1.730 112.840 114.554 0.028 0.000 2.813 159 T HA 0.151 4.501 4.350 0.001 0.000 0.297 159 T C 0.342 175.065 174.700 0.039 0.000 1.036 159 T CA -0.668 61.448 62.100 0.027 0.000 1.044 159 T CB 1.109 69.992 68.868 0.024 0.000 0.993 159 T HN 0.131 nan 8.240 nan 0.000 0.535 160 Q N 0.397 120.222 119.800 0.041 0.000 2.373 160 Q HA 0.416 4.756 4.340 0.001 0.000 0.255 160 Q C 0.660 176.719 176.000 0.098 0.000 0.980 160 Q CA -0.517 55.334 55.803 0.080 0.000 0.882 160 Q CB 0.165 28.915 28.738 0.020 0.000 1.249 160 Q HN 0.988 nan 8.270 nan 0.000 0.438 161 G N 2.406 111.307 108.800 0.169 0.000 2.414 161 G HA2 0.040 4.001 3.960 0.001 0.000 0.236 161 G HA3 0.040 4.001 3.960 0.001 0.000 0.236 161 G C -0.891 174.015 174.900 0.009 0.000 1.293 161 G CA -0.192 44.903 45.100 -0.008 0.000 0.869 161 G HN 0.755 nan 8.290 nan 0.000 0.556 162 D N 1.128 121.508 120.400 -0.033 0.000 2.453 162 D HA 0.277 4.918 4.640 0.001 0.000 0.238 162 D C 0.601 176.945 176.300 0.074 0.000 1.088 162 D CA -0.753 53.281 54.000 0.058 0.000 0.854 162 D CB 0.669 41.513 40.800 0.075 0.000 1.076 162 D HN 0.352 nan 8.370 nan 0.000 0.533 163 Y N 3.548 123.932 120.300 0.140 0.000 2.256 163 Y HA -0.065 4.486 4.550 0.000 0.000 0.288 163 Y C 2.108 178.138 175.900 0.216 0.000 1.155 163 Y CA 1.253 59.458 58.100 0.175 0.000 1.203 163 Y CB -0.225 38.345 38.460 0.183 0.000 0.980 163 Y HN 0.652 nan 8.280 nan 0.000 0.530 164 A N 0.626 123.626 122.820 0.299 0.000 2.745 164 A HA -0.240 4.080 4.320 0.001 0.000 0.296 164 A C 0.948 178.610 177.584 0.129 0.000 1.500 164 A CA 1.363 53.487 52.037 0.145 0.000 0.766 164 A CB -2.472 16.539 19.000 0.018 0.000 1.030 164 A HN 0.802 nan 8.150 nan 0.000 0.489 165 I N -5.127 115.586 120.570 0.239 0.000 4.327 165 I HA 0.552 4.723 4.170 0.001 0.000 0.331 165 I C 1.723 178.007 176.117 0.278 0.000 1.348 165 I CA 0.567 62.033 61.300 0.277 0.000 1.152 165 I CB -0.082 38.180 38.000 0.437 0.000 1.151 165 I HN 0.320 nan 8.210 nan 0.000 0.410 166 A N 2.621 125.574 122.820 0.223 0.000 1.902 166 A HA -0.220 4.101 4.320 0.001 0.000 0.217 166 A C 2.425 180.119 177.584 0.184 0.000 1.181 166 A CA 2.069 54.235 52.037 0.215 0.000 0.623 166 A CB -0.669 18.405 19.000 0.122 0.000 0.818 166 A HN 0.664 nan 8.150 nan 0.000 0.443 167 Q N 0.303 120.167 119.800 0.107 0.000 2.297 167 Q HA -0.278 4.063 4.340 0.001 0.000 0.208 167 Q C 1.550 177.540 176.000 -0.017 0.000 0.981 167 Q CA 2.398 58.227 55.803 0.043 0.000 0.876 167 Q CB -1.071 27.682 28.738 0.025 0.000 0.921 167 Q HN 0.836 nan 8.270 nan 0.000 0.446 168 H N -0.638 118.344 119.070 -0.147 0.000 2.521 168 H HA -0.004 4.553 4.556 0.001 0.000 0.286 168 H C 0.468 175.403 175.328 -0.655 0.000 1.034 168 H CA 1.496 57.297 56.048 -0.413 0.000 1.278 168 H CB -0.043 29.361 29.762 -0.597 0.000 1.386 168 H HN 0.270 nan 8.280 nan 0.000 0.567 169 F N -1.381 118.471 119.950 -0.163 0.000 2.712 169 F HA 0.167 4.694 4.527 0.001 0.000 0.297 169 F C 1.805 177.523 175.800 -0.136 0.000 1.114 169 F CA -0.131 57.753 58.000 -0.195 0.000 1.305 169 F CB 0.043 38.940 39.000 -0.171 0.000 1.086 169 F HN 0.038 nan 8.300 nan 0.000 0.599 170 L N 0.311 121.565 121.223 0.052 0.000 2.129 170 L HA -0.261 4.079 4.340 0.001 0.000 0.212 170 L C 2.354 179.215 176.870 -0.015 0.000 1.087 170 L CA 2.034 56.886 54.840 0.020 0.000 0.757 170 L CB -1.141 40.924 42.059 0.011 0.000 0.896 170 L HN 0.277 nan 8.230 nan 0.000 0.434 171 T N -3.228 111.291 114.554 -0.059 0.000 2.857 171 T HA -0.135 4.215 4.350 0.001 0.000 0.266 171 T C 1.083 175.752 174.700 -0.052 0.000 1.048 171 T CA 0.946 63.008 62.100 -0.064 0.000 1.139 171 T CB -0.249 68.559 68.868 -0.101 0.000 0.874 171 T HN 0.145 nan 8.240 nan 0.000 0.455 172 N N 0.674 119.342 118.700 -0.053 0.000 2.818 172 N HA 0.406 5.147 4.740 0.001 0.000 0.301 172 N C -1.014 174.505 175.510 0.015 0.000 1.821 172 N CA -0.196 52.838 53.050 -0.026 0.000 0.930 172 N CB 0.020 38.478 38.487 -0.047 0.000 1.263 172 N HN 0.305 nan 8.380 nan 0.000 0.487 173 L N 0.802 122.036 121.223 0.020 0.000 2.436 173 L HA 0.435 4.776 4.340 0.001 0.000 0.265 173 L C -1.617 175.273 176.870 0.032 0.000 1.168 173 L CA -1.609 53.250 54.840 0.032 0.000 0.815 173 L CB 0.408 42.479 42.059 0.020 0.000 1.109 173 L HN 0.135 nan 8.230 nan 0.000 0.462 174 P HA 0.008 nan 4.420 nan 0.000 0.268 174 P C 0.510 177.843 177.300 0.056 0.000 1.208 174 P CA -0.012 63.123 63.100 0.058 0.000 0.777 174 P CB 0.499 32.267 31.700 0.113 0.000 0.875 175 T N -0.235 114.343 114.554 0.040 0.000 2.788 175 T HA -0.146 4.204 4.350 0.001 0.000 0.268 175 T C 0.780 175.510 174.700 0.051 0.000 1.044 175 T CA 1.794 63.914 62.100 0.033 0.000 1.139 175 T CB -0.656 68.224 68.868 0.020 0.000 0.867 175 T HN 0.623 nan 8.240 nan 0.000 0.454 176 D N 1.247 121.701 120.400 0.089 0.000 2.561 176 D HA 0.384 5.024 4.640 0.001 0.000 0.232 176 D C 0.199 176.612 176.300 0.188 0.000 1.198 176 D CA -0.410 53.669 54.000 0.132 0.000 0.826 176 D CB -0.636 40.251 40.800 0.146 0.000 0.992 176 D HN 0.300 nan 8.370 nan 0.000 0.490 177 A N -0.015 122.864 122.820 0.097 0.000 2.520 177 A HA 0.490 4.810 4.320 0.001 0.000 0.245 177 A C 1.749 179.256 177.584 -0.127 0.000 1.072 177 A CA 0.415 52.436 52.037 -0.026 0.000 0.761 177 A CB -0.275 18.712 19.000 -0.021 0.000 1.004 177 A HN 0.835 nan 8.150 nan 0.000 0.499 178 G N 1.700 110.312 108.800 -0.314 0.000 2.225 178 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 178 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 178 G C 0.572 175.361 174.900 -0.184 0.000 0.988 178 G CA 0.764 45.726 45.100 -0.231 0.000 0.625 178 G HN 0.779 nan 8.290 nan 0.000 0.527 179 E N -0.803 119.315 120.200 -0.136 0.000 2.478 179 E HA 0.307 4.657 4.350 0.001 0.000 0.194 179 E C 0.683 177.309 176.600 0.042 0.000 1.045 179 E CA 0.642 57.041 56.400 -0.002 0.000 0.868 179 E CB 0.093 29.846 29.700 0.089 0.000 0.885 179 E HN 0.846 nan 8.360 nan 0.000 0.505 180 Y N -1.992 118.258 120.300 -0.083 0.000 2.669 180 Y HA 0.771 5.321 4.550 0.001 0.000 0.335 180 Y C -0.950 174.795 175.900 -0.259 0.000 1.116 180 Y CA -1.785 56.229 58.100 -0.142 0.000 1.081 180 Y CB 0.863 39.244 38.460 -0.131 0.000 1.297 180 Y HN -0.232 nan 8.280 nan 0.000 0.484 181 A N 0.765 123.485 122.820 -0.167 0.000 2.384 181 A HA 0.831 5.151 4.320 0.001 0.000 0.312 181 A C -1.793 175.676 177.584 -0.192 0.000 1.113 181 A CA -0.913 50.810 52.037 -0.523 0.000 0.779 181 A CB 1.630 19.988 19.000 -1.071 0.000 1.307 181 A HN 0.734 nan 8.150 nan 0.000 0.436 182 V N 1.757 121.608 119.914 -0.106 0.000 2.487 182 V HA 0.472 4.593 4.120 0.001 0.000 0.298 182 V C -1.387 174.879 176.094 0.286 0.000 1.028 182 V CA -0.402 61.920 62.300 0.036 0.000 0.860 182 V CB 1.269 33.136 31.823 0.073 0.000 0.991 182 V HN 0.675 nan 8.190 nan 0.000 0.427 183 F N 5.157 125.104 119.950 -0.005 0.000 2.385 183 F HA 0.541 5.069 4.527 0.002 0.000 0.360 183 F C 0.112 175.856 175.800 -0.093 0.000 1.122 183 F CA -1.582 56.415 58.000 -0.006 0.000 1.090 183 F CB 1.340 40.256 39.000 -0.141 0.000 1.150 183 F HN 0.224 nan 8.300 nan 0.000 0.472 184 L N 5.656 126.970 121.223 0.151 0.000 2.270 184 L HA 0.245 4.586 4.340 0.001 0.000 0.286 184 L C 1.406 178.287 176.870 0.018 0.000 1.059 184 L CA -0.271 54.569 54.840 0.001 0.000 0.839 184 L CB 0.463 42.525 42.059 0.005 0.000 1.221 184 L HN 0.631 nan 8.230 nan 0.000 0.431 185 H N 1.681 120.690 119.070 -0.102 0.000 2.639 185 H HA 0.288 4.844 4.556 0.001 0.000 0.267 185 H C 0.580 176.018 175.328 0.183 0.000 0.958 185 H CA -0.027 56.021 56.048 -0.001 0.000 1.221 185 H CB 0.352 29.829 29.762 -0.476 0.000 1.446 185 H HN 0.509 nan 8.280 nan 0.000 0.512 186 A N 1.703 124.292 122.820 -0.385 0.000 2.366 186 A HA 0.484 4.804 4.320 0.001 0.000 0.272 186 A C 0.169 177.726 177.584 -0.044 0.000 1.135 186 A CA 0.386 52.386 52.037 -0.062 0.000 0.804 186 A CB 0.659 19.556 19.000 -0.170 0.000 1.064 186 A HN 0.497 nan 8.150 nan 0.000 0.499 187 T N -0.144 114.395 114.554 -0.026 0.000 2.762 187 T HA 0.352 4.703 4.350 0.001 0.000 0.301 187 T C 1.041 175.766 174.700 0.043 0.000 1.299 187 T CA 0.497 62.526 62.100 -0.118 0.000 1.005 187 T CB 1.316 70.013 68.868 -0.285 0.000 1.377 187 T HN 0.647 nan 8.240 nan 0.000 0.504 188 T N 0.284 114.865 114.554 0.044 0.000 2.915 188 T HA 0.145 4.495 4.350 0.001 0.000 0.269 188 T C 0.745 175.536 174.700 0.151 0.000 1.071 188 T CA 1.144 63.311 62.100 0.111 0.000 1.132 188 T CB -0.285 68.626 68.868 0.072 0.000 0.878 188 T HN 0.506 nan 8.240 nan 0.000 0.479 189 R N -0.032 120.549 120.500 0.136 0.000 2.686 189 R HA 0.276 4.616 4.340 0.001 0.000 0.283 189 R C 0.393 176.892 176.300 0.332 0.000 0.978 189 R CA -0.590 55.618 56.100 0.180 0.000 0.897 189 R CB 1.174 31.537 30.300 0.106 0.000 1.192 189 R HN -0.010 nan 8.270 nan 0.000 0.457 190 D N 1.993 122.577 120.400 0.307 0.000 2.106 190 D HA -0.211 4.429 4.640 0.001 0.000 0.191 190 D C 0.916 177.402 176.300 0.309 0.000 0.997 190 D CA 2.096 56.294 54.000 0.329 0.000 0.834 190 D CB 0.085 40.968 40.800 0.139 0.000 0.956 190 D HN 0.684 nan 8.370 nan 0.000 0.448 191 D N 0.840 121.354 120.400 0.190 0.000 2.351 191 D HA -0.147 4.494 4.640 0.001 0.000 0.216 191 D C 1.347 177.733 176.300 0.142 0.000 0.968 191 D CA 0.807 54.897 54.000 0.150 0.000 0.899 191 D CB -0.439 40.422 40.800 0.103 0.000 0.907 191 D HN 0.197 nan 8.370 nan 0.000 0.514 192 K N -0.728 119.748 120.400 0.127 0.000 2.400 192 K HA 0.036 4.356 4.320 0.001 0.000 0.194 192 K C 0.488 177.103 176.600 0.026 0.000 1.033 192 K CA 0.010 56.318 56.287 0.035 0.000 1.021 192 K CB 0.198 32.675 32.500 -0.039 0.000 0.808 192 K HN 0.346 nan 8.250 nan 0.000 0.505 193 H N -0.594 118.580 119.070 0.174 0.000 2.629 193 H HA -0.006 4.550 4.556 0.001 0.000 0.357 193 H C -0.621 174.906 175.328 0.330 0.000 1.121 193 H CA -0.265 55.945 56.048 0.271 0.000 1.406 193 H CB 0.651 30.573 29.762 0.266 0.000 1.456 193 H HN 0.065 nan 8.280 nan 0.000 0.579 194 W N 4.594 126.060 121.300 0.276 0.000 2.338 194 W HA 0.257 4.917 4.660 0.000 0.000 0.307 194 W C -2.370 174.261 176.519 0.185 0.000 1.167 194 W CA -2.793 54.575 57.345 0.038 0.000 1.208 194 W CB 0.219 29.413 29.460 -0.443 0.000 1.228 194 W HN 0.421 nan 8.180 nan 0.000 0.499 195 P HA -0.136 nan 4.420 nan 0.000 0.263 195 P C 0.664 177.872 177.300 -0.153 0.000 1.175 195 P CA 0.843 63.914 63.100 -0.048 0.000 0.761 195 P CB 0.635 32.231 31.700 -0.174 0.000 0.794 196 E N 2.802 123.015 120.200 0.022 0.000 2.114 196 E HA -0.300 4.051 4.350 0.001 0.000 0.199 196 E C 1.653 178.205 176.600 -0.080 0.000 1.008 196 E CA 1.709 58.156 56.400 0.078 0.000 0.810 196 E CB -0.112 29.600 29.700 0.021 0.000 0.739 196 E HN 0.674 nan 8.360 nan 0.000 0.456 197 E N 0.668 120.712 120.200 -0.260 0.000 2.070 197 E HA -0.255 4.095 4.350 0.001 0.000 0.197 197 E C 1.951 178.305 176.600 -0.410 0.000 1.004 197 E CA 1.440 57.643 56.400 -0.328 0.000 0.805 197 E CB -0.461 28.981 29.700 -0.431 0.000 0.744 197 E HN 0.440 nan 8.360 nan 0.000 0.451 198 H N -0.422 118.341 119.070 -0.511 0.000 2.389 198 H HA -0.054 4.503 4.556 0.001 0.000 0.299 198 H C 1.682 176.433 175.328 -0.961 0.000 1.081 198 H CA 1.245 56.754 56.048 -0.899 0.000 1.345 198 H CB -0.599 28.149 29.762 -1.691 0.000 1.393 198 H HN 0.344 nan 8.280 nan 0.000 0.520 199 W N 1.781 122.630 121.300 -0.751 0.000 2.333 199 W HA -0.144 4.517 4.660 0.002 0.000 0.316 199 W C 2.879 179.356 176.519 -0.070 0.000 1.215 199 W CA 0.870 58.042 57.345 -0.288 0.000 1.278 199 W CB -0.099 29.323 29.460 -0.062 0.000 1.154 199 W HN 0.055 nan 8.180 nan 0.000 0.486 200 R N 0.250 120.862 120.500 0.187 0.000 2.105 200 R HA -0.171 4.169 4.340 0.001 0.000 0.239 200 R C 1.859 178.250 176.300 0.150 0.000 1.135 200 R CA 1.781 57.998 56.100 0.196 0.000 0.967 200 R CB -0.455 29.988 30.300 0.238 0.000 0.861 200 R HN 0.377 nan 8.270 nan 0.000 0.442 201 E N 0.563 120.817 120.200 0.090 0.000 2.047 201 E HA -0.204 4.147 4.350 0.001 0.000 0.191 201 E C 1.960 178.643 176.600 0.138 0.000 0.987 201 E CA 0.931 57.396 56.400 0.107 0.000 0.799 201 E CB -0.175 29.568 29.700 0.071 0.000 0.752 201 E HN 0.111 nan 8.360 nan 0.000 0.449 202 L N 1.555 122.882 121.223 0.173 0.000 1.989 202 L HA -0.196 4.144 4.340 0.001 0.000 0.211 202 L C 2.120 179.175 176.870 0.308 0.000 1.071 202 L CA 1.632 56.643 54.840 0.286 0.000 0.749 202 L CB -0.417 41.889 42.059 0.411 0.000 0.890 202 L HN 0.121 nan 8.230 nan 0.000 0.431 203 I N -0.320 120.428 120.570 0.296 0.000 2.118 203 I HA -0.307 3.864 4.170 0.001 0.000 0.241 203 I C 2.515 178.594 176.117 -0.063 0.000 1.070 203 I CA 1.588 62.939 61.300 0.085 0.000 1.327 203 I CB -1.250 36.555 38.000 -0.325 0.000 1.034 203 I HN 0.482 nan 8.210 nan 0.000 0.405 204 G N 0.946 109.682 108.800 -0.106 0.000 2.440 204 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 204 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 204 G C 1.692 176.683 174.900 0.151 0.000 1.154 204 G CA 0.566 45.738 45.100 0.119 0.000 0.767 204 G HN 0.309 nan 8.290 nan 0.000 0.552 205 L N -0.171 121.134 121.223 0.136 0.000 2.265 205 L HA 0.036 4.377 4.340 0.001 0.000 0.215 205 L C 2.368 179.294 176.870 0.093 0.000 1.117 205 L CA 0.458 55.368 54.840 0.118 0.000 0.782 205 L CB -0.148 41.988 42.059 0.128 0.000 0.914 205 L HN 0.216 nan 8.230 nan 0.000 0.441 206 L N -1.533 119.751 121.223 0.101 0.000 2.607 206 L HA 0.141 4.481 4.340 0.001 0.000 0.228 206 L C 2.589 179.340 176.870 -0.199 0.000 1.123 206 L CA 0.095 54.954 54.840 0.032 0.000 0.890 206 L CB -0.477 41.670 42.059 0.146 0.000 1.103 206 L HN 0.119 nan 8.230 nan 0.000 0.468 207 A N 1.822 124.529 122.820 -0.188 0.000 1.896 207 A HA -0.303 4.018 4.320 0.001 0.000 0.220 207 A C 1.839 179.185 177.584 -0.396 0.000 1.206 207 A CA 2.551 54.320 52.037 -0.448 0.000 0.647 207 A CB -0.634 18.435 19.000 0.115 0.000 0.828 207 A HN 0.613 nan 8.150 nan 0.000 0.455 208 D N -0.522 119.785 120.400 -0.154 0.000 2.340 208 D HA -0.014 4.627 4.640 0.001 0.000 0.220 208 D C 1.606 177.848 176.300 -0.096 0.000 1.039 208 D CA 1.104 55.044 54.000 -0.099 0.000 0.866 208 D CB -0.638 40.144 40.800 -0.030 0.000 0.913 208 D HN 0.486 nan 8.370 nan 0.000 0.523 209 S N -0.559 115.068 115.700 -0.122 0.000 2.406 209 S HA 0.154 4.625 4.470 0.001 0.000 0.228 209 S C 2.042 176.601 174.600 -0.070 0.000 1.020 209 S CA 0.787 58.947 58.200 -0.068 0.000 0.965 209 S CB -0.640 62.541 63.200 -0.032 0.000 0.798 209 S HN 0.641 nan 8.310 nan 0.000 0.488 210 G N 0.824 109.548 108.800 -0.128 0.000 2.176 210 G HA2 -0.220 3.741 3.960 0.001 0.000 0.232 210 G HA3 -0.220 3.741 3.960 0.001 0.000 0.232 210 G C 0.049 174.915 174.900 -0.056 0.000 0.986 210 G CA 0.099 45.149 45.100 -0.082 0.000 0.643 210 G HN 0.649 nan 8.290 nan 0.000 0.522 211 I N 0.652 121.183 120.570 -0.065 0.000 2.945 211 I HA 0.573 4.743 4.170 0.001 0.000 0.292 211 I C 0.660 176.789 176.117 0.019 0.000 1.093 211 I CA -0.757 60.540 61.300 -0.004 0.000 1.336 211 I CB 0.536 38.559 38.000 0.038 0.000 1.435 211 I HN 0.144 nan 8.210 nan 0.000 0.593 212 R N 5.754 126.297 120.500 0.072 0.000 2.778 212 R HA 0.683 5.023 4.340 0.001 0.000 0.277 212 R C -1.300 175.023 176.300 0.037 0.000 0.977 212 R CA -0.856 55.314 56.100 0.117 0.000 0.950 212 R CB 2.057 32.418 30.300 0.101 0.000 1.165 212 R HN 0.516 nan 8.270 nan 0.000 0.474 213 I N 1.742 122.289 120.570 -0.038 0.000 2.498 213 I HA 0.358 4.529 4.170 0.001 0.000 0.290 213 I C -0.594 175.384 176.117 -0.232 0.000 1.032 213 I CA -0.807 60.346 61.300 -0.244 0.000 1.073 213 I CB 2.202 39.926 38.000 -0.461 0.000 1.251 213 I HN 0.312 nan 8.210 nan 0.000 0.426 214 K N 6.849 127.108 120.400 -0.235 0.000 2.221 214 K HA 0.685 5.006 4.320 0.001 0.000 0.258 214 K C -1.258 175.267 176.600 -0.125 0.000 0.944 214 K CA -0.684 55.481 56.287 -0.203 0.000 0.823 214 K CB 2.436 34.748 32.500 -0.313 0.000 1.113 214 K HN 0.459 nan 8.250 nan 0.000 0.431 215 L N 4.778 125.968 121.223 -0.054 0.000 2.318 215 L HA 0.401 4.742 4.340 0.001 0.000 0.277 215 L C -2.438 174.534 176.870 0.171 0.000 1.008 215 L CA -2.229 52.649 54.840 0.063 0.000 0.846 215 L CB 1.304 43.382 42.059 0.032 0.000 1.220 215 L HN 0.296 nan 8.230 nan 0.000 0.423 216 P HA 0.226 nan 4.420 nan 0.000 0.275 216 P C -1.350 176.066 177.300 0.194 0.000 1.266 216 P CA -0.254 62.871 63.100 0.041 0.000 0.793 216 P CB 0.617 32.273 31.700 -0.073 0.000 1.074 217 W N -2.124 119.132 121.300 -0.074 0.000 3.901 217 W HA 0.452 5.112 4.660 0.000 0.000 0.274 217 W C -0.710 175.764 176.519 -0.075 0.000 1.278 217 W CA -0.735 56.560 57.345 -0.083 0.000 1.235 217 W CB 0.450 29.898 29.460 -0.021 0.000 1.261 217 W HN 0.541 nan 8.180 nan 0.000 0.546 218 G N 0.744 109.575 108.800 0.051 0.000 2.848 218 G HA2 0.473 4.434 3.960 0.001 0.000 0.213 218 G HA3 0.473 4.434 3.960 0.001 0.000 0.213 218 G C -0.157 174.804 174.900 0.101 0.000 1.101 218 G CA 0.581 45.645 45.100 -0.059 0.000 0.778 218 G HN 0.790 nan 8.290 nan 0.000 0.536 219 A N -0.181 122.778 122.820 0.231 0.000 2.413 219 A HA 0.773 5.093 4.320 0.001 0.000 0.307 219 A C -1.889 175.843 177.584 0.248 0.000 1.087 219 A CA -1.295 50.879 52.037 0.228 0.000 0.750 219 A CB 1.495 20.602 19.000 0.179 0.000 1.296 219 A HN -0.089 nan 8.150 nan 0.000 0.423 220 P HA -0.277 nan 4.420 nan 0.000 0.216 220 P C 1.217 178.500 177.300 -0.028 0.000 1.157 220 P CA 2.230 65.370 63.100 0.067 0.000 0.880 220 P CB -0.193 31.567 31.700 0.099 0.000 0.791 221 H N -0.391 118.691 119.070 0.020 0.000 2.457 221 H HA -0.013 4.544 4.556 0.001 0.000 0.294 221 H C 1.311 176.649 175.328 0.016 0.000 1.064 221 H CA 1.249 57.296 56.048 -0.003 0.000 1.330 221 H CB -0.765 29.006 29.762 0.014 0.000 1.395 221 H HN 0.255 nan 8.280 nan 0.000 0.541 222 E N 0.807 120.669 120.200 -0.563 0.000 2.158 222 E HA -0.118 4.233 4.350 0.001 0.000 0.191 222 E C 2.147 178.711 176.600 -0.060 0.000 0.982 222 E CA 0.616 56.874 56.400 -0.237 0.000 0.823 222 E CB 0.160 29.775 29.700 -0.141 0.000 0.766 222 E HN 0.669 nan 8.360 nan 0.000 0.468 223 E N 1.614 121.636 120.200 -0.297 0.000 2.072 223 E HA -0.211 4.139 4.350 0.001 0.000 0.191 223 E C 1.663 177.957 176.600 -0.510 0.000 0.985 223 E CA 0.923 56.807 56.400 -0.859 0.000 0.801 223 E CB 0.142 28.768 29.700 -1.790 0.000 0.750 223 E HN 0.243 nan 8.360 nan 0.000 0.452 224 E N 0.293 120.294 120.200 -0.333 0.000 2.110 224 E HA -0.212 4.138 4.350 0.001 0.000 0.193 224 E C 2.236 178.733 176.600 -0.171 0.000 0.988 224 E CA 0.970 57.240 56.400 -0.216 0.000 0.804 224 E CB -0.110 29.514 29.700 -0.127 0.000 0.745 224 E HN 0.147 nan 8.360 nan 0.000 0.458 225 R N 0.728 121.144 120.500 -0.139 0.000 2.075 225 R HA -0.085 4.256 4.340 0.001 0.000 0.232 225 R C 2.276 178.421 176.300 -0.257 0.000 1.126 225 R CA 1.212 57.228 56.100 -0.141 0.000 0.963 225 R CB -0.193 30.066 30.300 -0.068 0.000 0.858 225 R HN 0.146 nan 8.270 nan 0.000 0.435 226 A N 1.365 124.007 122.820 -0.296 0.000 1.940 226 A HA -0.197 4.123 4.320 0.001 0.000 0.219 226 A C 1.958 179.398 177.584 -0.239 0.000 1.176 226 A CA 1.709 53.537 52.037 -0.348 0.000 0.631 226 A CB -0.359 18.554 19.000 -0.145 0.000 0.814 226 A HN 0.371 nan 8.150 nan 0.000 0.446 227 K N -0.713 119.553 120.400 -0.225 0.000 2.057 227 K HA -0.115 4.206 4.320 0.001 0.000 0.207 227 K C 2.307 178.826 176.600 -0.136 0.000 1.049 227 K CA 1.393 57.574 56.287 -0.176 0.000 0.931 227 K CB -0.207 32.181 32.500 -0.186 0.000 0.714 227 K HN 0.393 nan 8.250 nan 0.000 0.440 228 R N 0.801 121.220 120.500 -0.135 0.000 2.096 228 R HA -0.072 4.269 4.340 0.001 0.000 0.235 228 R C 2.311 178.571 176.300 -0.066 0.000 1.127 228 R CA 1.143 57.184 56.100 -0.098 0.000 0.968 228 R CB -0.363 29.883 30.300 -0.090 0.000 0.861 228 R HN 0.196 nan 8.270 nan 0.000 0.440 229 L N -0.311 120.854 121.223 -0.096 0.000 2.217 229 L HA -0.045 4.296 4.340 0.001 0.000 0.211 229 L C 2.468 179.382 176.870 0.074 0.000 1.107 229 L CA 0.880 55.700 54.840 -0.033 0.000 0.783 229 L CB -0.414 41.537 42.059 -0.180 0.000 0.919 229 L HN 0.204 nan 8.230 nan 0.000 0.442 230 A N -0.559 122.260 122.820 -0.001 0.000 2.021 230 A HA -0.081 4.240 4.320 0.001 0.000 0.216 230 A C 1.166 178.774 177.584 0.039 0.000 1.163 230 A CA -0.104 51.956 52.037 0.037 0.000 0.676 230 A CB -0.264 18.700 19.000 -0.061 0.000 0.818 230 A HN 0.375 nan 8.150 nan 0.000 0.453 231 E N -0.180 119.988 120.200 -0.052 0.000 2.652 231 E HA 0.195 4.545 4.350 0.001 0.000 0.255 231 E C 1.163 177.548 176.600 -0.359 0.000 0.952 231 E CA 0.713 57.020 56.400 -0.155 0.000 0.947 231 E CB -0.139 29.476 29.700 -0.141 0.000 0.912 231 E HN 0.778 nan 8.360 nan 0.000 0.489 232 G N 4.005 112.599 108.800 -0.344 0.000 2.179 232 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 232 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 232 G C 0.015 174.552 174.900 -0.606 0.000 0.977 232 G CA 0.239 45.048 45.100 -0.484 0.000 0.641 232 G HN 0.524 nan 8.290 nan 0.000 0.533 233 F N 0.689 120.517 119.950 -0.203 0.000 2.359 233 F HA 0.615 5.142 4.527 0.001 0.000 0.370 233 F C 1.456 177.001 175.800 -0.425 0.000 1.077 233 F CA -0.354 57.398 58.000 -0.415 0.000 1.136 233 F CB 1.374 40.025 39.000 -0.581 0.000 1.387 233 F HN 0.107 nan 8.300 nan 0.000 0.468 234 A N 2.564 125.332 122.820 -0.088 0.000 2.024 234 A HA -0.220 4.100 4.320 0.001 0.000 0.220 234 A C 1.523 179.103 177.584 -0.006 0.000 1.164 234 A CA 1.501 53.526 52.037 -0.020 0.000 0.643 234 A CB -0.955 18.084 19.000 0.065 0.000 0.806 234 A HN 0.856 nan 8.150 nan 0.000 0.451 235 Y N -2.314 118.033 120.300 0.078 0.000 2.461 235 Y HA 0.562 5.113 4.550 0.001 0.000 0.277 235 Y C 0.033 175.923 175.900 -0.016 0.000 1.182 235 Y CA -0.806 57.309 58.100 0.026 0.000 1.276 235 Y CB -0.712 37.762 38.460 0.024 0.000 1.087 235 Y HN -0.071 nan 8.280 nan 0.000 0.519 236 V N 2.133 121.881 119.914 -0.276 0.000 2.483 236 V HA 0.290 4.410 4.120 0.001 0.000 0.295 236 V C -0.430 175.586 176.094 -0.130 0.000 1.035 236 V CA -1.058 61.114 62.300 -0.213 0.000 0.896 236 V CB 1.804 33.475 31.823 -0.252 0.000 0.986 236 V HN 0.341 nan 8.190 nan 0.000 0.447 237 E N 3.326 123.453 120.200 -0.122 0.000 2.224 237 E HA 0.515 4.865 4.350 0.001 0.000 0.265 237 E C -1.666 174.891 176.600 -0.072 0.000 0.878 237 E CA -0.582 55.761 56.400 -0.094 0.000 0.759 237 E CB 2.264 31.901 29.700 -0.105 0.000 1.164 237 E HN 0.451 nan 8.360 nan 0.000 0.414 238 V N 6.020 125.911 119.914 -0.039 0.000 2.408 238 V HA 0.182 4.302 4.120 0.001 0.000 0.267 238 V C 0.654 176.805 176.094 0.096 0.000 1.047 238 V CA -0.366 61.948 62.300 0.023 0.000 0.937 238 V CB 0.628 32.432 31.823 -0.032 0.000 0.999 238 V HN 0.694 nan 8.190 nan 0.000 0.472 239 L N 8.165 129.482 121.223 0.156 0.000 2.473 239 L HA 0.280 4.620 4.340 0.001 0.000 0.268 239 L C -1.657 175.376 176.870 0.271 0.000 1.215 239 L CA -1.188 53.720 54.840 0.114 0.000 0.823 239 L CB 0.459 42.518 42.059 0.001 0.000 1.099 239 L HN 0.453 nan 8.230 nan 0.000 0.483 240 P HA 0.114 nan 4.420 nan 0.000 0.278 240 P C -1.316 175.913 177.300 -0.118 0.000 1.266 240 P CA -0.740 62.446 63.100 0.143 0.000 0.807 240 P CB 0.837 32.564 31.700 0.044 0.000 1.094 241 K N 1.271 121.537 120.400 -0.223 0.000 2.368 241 K HA 0.314 4.635 4.320 0.001 0.000 0.282 241 K C 0.195 176.571 176.600 -0.373 0.000 1.035 241 K CA -0.037 55.816 56.287 -0.722 0.000 0.973 241 K CB 0.027 32.101 32.500 -0.711 0.000 0.957 241 K HN 0.483 nan 8.250 nan 0.000 0.474 242 M N 0.499 119.871 119.600 -0.379 0.000 2.704 242 M HA 0.378 4.859 4.480 0.001 0.000 0.284 242 M C -0.264 175.940 176.300 -0.160 0.000 1.275 242 M CA -1.074 54.103 55.300 -0.205 0.000 0.811 242 M CB 1.548 34.055 32.600 -0.155 0.000 1.741 242 M HN 0.506 nan 8.290 nan 0.000 0.458 243 S N 0.324 115.979 115.700 -0.074 0.000 2.641 243 S HA 0.290 4.761 4.470 0.001 0.000 0.261 243 S C 0.752 175.362 174.600 0.017 0.000 1.257 243 S CA -0.710 57.476 58.200 -0.022 0.000 0.983 243 S CB 0.862 64.080 63.200 0.030 0.000 0.990 243 S HN 0.763 nan 8.310 nan 0.000 0.572 244 L N 0.788 122.059 121.223 0.081 0.000 2.046 244 L HA -0.005 4.335 4.340 0.001 0.000 0.208 244 L C 2.620 179.654 176.870 0.273 0.000 1.077 244 L CA 2.138 57.076 54.840 0.164 0.000 0.747 244 L CB -1.188 40.994 42.059 0.206 0.000 0.896 244 L HN 0.988 nan 8.230 nan 0.000 0.432 245 E N -1.214 119.212 120.200 0.377 0.000 2.077 245 E HA -0.169 4.182 4.350 0.001 0.000 0.193 245 E C 2.094 178.790 176.600 0.160 0.000 0.989 245 E CA 1.080 57.735 56.400 0.425 0.000 0.800 245 E CB -0.426 29.570 29.700 0.494 0.000 0.746 245 E HN 0.592 nan 8.360 nan 0.000 0.452 246 G N 0.434 109.289 108.800 0.092 0.000 2.421 246 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 246 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 246 G C 1.622 176.483 174.900 -0.066 0.000 1.171 246 G CA 0.768 45.874 45.100 0.009 0.000 0.775 246 G HN 0.314 nan 8.290 nan 0.000 0.543 247 V N 1.183 121.051 119.914 -0.078 0.000 2.626 247 V HA 0.095 4.215 4.120 0.001 0.000 0.252 247 V C 3.028 179.019 176.094 -0.172 0.000 1.067 247 V CA 2.131 64.361 62.300 -0.117 0.000 1.081 247 V CB -0.389 31.370 31.823 -0.106 0.000 0.686 247 V HN 0.424 nan 8.190 nan 0.000 0.468 248 A N 0.007 122.689 122.820 -0.230 0.000 1.968 248 A HA -0.171 4.149 4.320 0.001 0.000 0.217 248 A C 2.370 179.452 177.584 -0.837 0.000 1.169 248 A CA 1.650 53.365 52.037 -0.537 0.000 0.638 248 A CB -0.556 18.018 19.000 -0.709 0.000 0.812 248 A HN 0.582 nan 8.150 nan 0.000 0.446 249 R N -0.402 119.766 120.500 -0.553 0.000 2.090 249 R HA -0.039 4.302 4.340 0.001 0.000 0.228 249 R C 1.752 177.935 176.300 -0.194 0.000 1.110 249 R CA 1.464 57.352 56.100 -0.354 0.000 0.973 249 R CB -0.276 30.015 30.300 -0.015 0.000 0.869 249 R HN 0.271 nan 8.270 nan 0.000 0.440 250 V N 1.384 121.211 119.914 -0.144 0.000 2.358 250 V HA -0.230 3.891 4.120 0.001 0.000 0.246 250 V C 2.327 178.436 176.094 0.024 0.000 1.047 250 V CA 1.571 63.847 62.300 -0.040 0.000 1.035 250 V CB -0.331 31.434 31.823 -0.097 0.000 0.658 250 V HN 0.337 nan 8.190 nan 0.000 0.452 251 L N 0.057 121.215 121.223 -0.107 0.000 2.083 251 L HA -0.146 4.195 4.340 0.001 0.000 0.209 251 L C 2.719 179.505 176.870 -0.138 0.000 1.083 251 L CA 1.493 56.272 54.840 -0.103 0.000 0.752 251 L CB -0.780 41.184 42.059 -0.159 0.000 0.899 251 L HN 0.362 nan 8.230 nan 0.000 0.433 252 A N 0.169 122.849 122.820 -0.233 0.000 1.978 252 A HA -0.133 4.187 4.320 0.001 0.000 0.220 252 A C 2.207 179.721 177.584 -0.117 0.000 1.170 252 A CA 1.746 53.663 52.037 -0.199 0.000 0.636 252 A CB -0.993 17.843 19.000 -0.273 0.000 0.810 252 A HN 0.456 nan 8.150 nan 0.000 0.448 253 G N -1.205 107.552 108.800 -0.072 0.000 2.985 253 G HA2 0.417 4.377 3.960 0.001 0.000 0.209 253 G HA3 0.417 4.377 3.960 0.001 0.000 0.209 253 G C 0.518 175.153 174.900 -0.442 0.000 1.165 253 G CA 0.561 45.602 45.100 -0.098 0.000 0.776 253 G HN 0.760 nan 8.290 nan 0.000 0.541 254 A N 0.108 122.701 122.820 -0.379 0.000 2.354 254 A HA 0.591 4.912 4.320 0.001 0.000 0.269 254 A C 1.312 178.669 177.584 -0.378 0.000 1.109 254 A CA -0.310 51.372 52.037 -0.592 0.000 0.800 254 A CB 1.040 19.918 19.000 -0.203 0.000 1.045 254 A HN 0.115 nan 8.150 nan 0.000 0.489 255 K N 1.140 121.300 120.400 -0.400 0.000 2.062 255 K HA 0.068 4.389 4.320 0.001 0.000 0.205 255 K C -0.012 176.633 176.600 0.075 0.000 1.051 255 K CA 1.835 58.044 56.287 -0.130 0.000 0.941 255 K CB -0.254 32.217 32.500 -0.049 0.000 0.719 255 K HN 0.789 nan 8.250 nan 0.000 0.440 256 F N -3.736 116.189 119.950 -0.042 0.000 2.741 256 F HA 0.621 5.149 4.527 0.001 0.000 0.313 256 F C -1.432 174.416 175.800 0.080 0.000 1.153 256 F CA -1.539 56.472 58.000 0.019 0.000 0.931 256 F CB 1.052 40.079 39.000 0.045 0.000 1.335 256 F HN -0.360 nan 8.300 nan 0.000 0.460 257 V N 1.681 121.794 119.914 0.332 0.000 2.925 257 V HA 0.733 4.853 4.120 0.001 0.000 0.311 257 V C -1.112 175.197 176.094 0.359 0.000 1.104 257 V CA -0.886 61.563 62.300 0.249 0.000 0.954 257 V CB 1.983 33.876 31.823 0.117 0.000 1.022 257 V HN 0.821 nan 8.190 nan 0.000 0.427 258 V N 3.177 123.305 119.914 0.357 0.000 2.540 258 V HA 0.883 5.004 4.120 0.001 0.000 0.302 258 V C -0.169 176.053 176.094 0.213 0.000 1.035 258 V CA -0.189 62.211 62.300 0.167 0.000 0.873 258 V CB 1.928 33.714 31.823 -0.063 0.000 0.992 258 V HN 1.109 nan 8.190 nan 0.000 0.428 259 S N 2.985 118.727 115.700 0.071 0.000 2.588 259 S HA 0.809 5.280 4.470 0.001 0.000 0.269 259 S C -0.771 173.785 174.600 -0.074 0.000 1.157 259 S CA -0.673 57.586 58.200 0.097 0.000 0.824 259 S CB 1.623 64.825 63.200 0.004 0.000 1.126 259 S HN 1.143 nan 8.310 nan 0.000 0.464 260 V N -1.196 118.710 119.914 -0.015 0.000 3.134 260 V HA 0.626 4.746 4.120 0.001 0.000 0.313 260 V C 0.031 175.962 176.094 -0.272 0.000 1.069 260 V CA -0.698 61.507 62.300 -0.160 0.000 1.048 260 V CB 0.729 32.538 31.823 -0.025 0.000 1.119 260 V HN 0.981 nan 8.190 nan 0.000 0.461 261 D N 1.593 121.772 120.400 -0.368 0.000 2.380 261 D HA 0.349 4.990 4.640 0.001 0.000 0.270 261 D C -0.099 176.118 176.300 -0.137 0.000 1.363 261 D CA 0.953 54.767 54.000 -0.310 0.000 1.057 261 D CB -0.381 40.291 40.800 -0.213 0.000 1.096 261 D HN 1.012 nan 8.370 nan 0.000 0.524 262 T N 0.912 115.387 114.554 -0.131 0.000 2.821 262 T HA 0.532 4.882 4.350 0.001 0.000 0.306 262 T C 1.362 176.059 174.700 -0.005 0.000 1.313 262 T CA -0.182 61.888 62.100 -0.050 0.000 1.012 262 T CB 1.117 69.944 68.868 -0.068 0.000 1.298 262 T HN 0.187 nan 8.240 nan 0.000 0.502 263 G N 1.262 110.090 108.800 0.047 0.000 2.469 263 G HA2 -0.098 3.863 3.960 0.001 0.000 0.219 263 G HA3 -0.098 3.863 3.960 0.001 0.000 0.219 263 G C 1.456 176.369 174.900 0.023 0.000 1.150 263 G CA 0.971 46.109 45.100 0.064 0.000 0.763 263 G HN 0.684 nan 8.290 nan 0.000 0.561 264 L N 0.717 121.930 121.223 -0.017 0.000 2.265 264 L HA -0.089 4.252 4.340 0.001 0.000 0.215 264 L C 3.058 179.897 176.870 -0.052 0.000 1.117 264 L CA 1.081 55.902 54.840 -0.032 0.000 0.782 264 L CB -0.334 41.698 42.059 -0.045 0.000 0.914 264 L HN 0.365 nan 8.230 nan 0.000 0.441 265 S N -1.028 114.616 115.700 -0.093 0.000 2.368 265 S HA -0.182 4.289 4.470 0.001 0.000 0.224 265 S C 2.006 176.517 174.600 -0.149 0.000 1.029 265 S CA 0.894 59.003 58.200 -0.150 0.000 0.988 265 S CB -0.200 62.845 63.200 -0.257 0.000 0.838 265 S HN 0.471 nan 8.310 nan 0.000 0.462 266 H N 0.409 119.464 119.070 -0.025 0.000 2.423 266 H HA -0.006 4.551 4.556 0.001 0.000 0.297 266 H C 2.085 177.362 175.328 -0.085 0.000 1.075 266 H CA 1.411 57.450 56.048 -0.015 0.000 1.342 266 H CB -0.464 29.255 29.762 -0.071 0.000 1.395 266 H HN 0.352 nan 8.280 nan 0.000 0.530 267 L N 0.818 122.052 121.223 0.019 0.000 2.093 267 L HA -0.098 4.243 4.340 0.001 0.000 0.208 267 L C 2.154 178.970 176.870 -0.090 0.000 1.085 267 L CA 1.606 56.431 54.840 -0.026 0.000 0.755 267 L CB -0.844 41.217 42.059 0.002 0.000 0.904 267 L HN 0.049 nan 8.230 nan 0.000 0.435 268 T N 0.129 114.635 114.554 -0.080 0.000 2.684 268 T HA -0.173 4.177 4.350 0.001 0.000 0.267 268 T C 1.927 176.569 174.700 -0.096 0.000 1.036 268 T CA 1.520 63.569 62.100 -0.085 0.000 1.148 268 T CB -0.605 68.230 68.868 -0.054 0.000 0.863 268 T HN 0.530 nan 8.240 nan 0.000 0.436 269 A N 1.424 124.191 122.820 -0.088 0.000 1.933 269 A HA 0.129 4.450 4.320 0.001 0.000 0.218 269 A C 2.616 180.018 177.584 -0.305 0.000 1.175 269 A CA 1.838 53.825 52.037 -0.084 0.000 0.628 269 A CB -1.045 17.980 19.000 0.042 0.000 0.814 269 A HN 0.519 nan 8.150 nan 0.000 0.444 270 A N -0.563 121.903 122.820 -0.590 0.000 2.015 270 A HA 0.079 4.399 4.320 0.001 0.000 0.219 270 A C 1.871 179.256 177.584 -0.332 0.000 1.163 270 A CA 1.238 52.621 52.037 -1.090 0.000 0.646 270 A CB -0.449 18.114 19.000 -0.729 0.000 0.806 270 A HN 0.471 nan 8.150 nan 0.000 0.448 271 L N -0.820 120.297 121.223 -0.178 0.000 2.591 271 L HA 0.048 4.388 4.340 0.001 0.000 0.228 271 L C -0.131 176.720 176.870 -0.031 0.000 1.133 271 L CA 0.115 54.909 54.840 -0.077 0.000 0.880 271 L CB -0.282 41.692 42.059 -0.141 0.000 1.033 271 L HN 0.292 nan 8.230 nan 0.000 0.450 272 D N -0.149 120.238 120.400 -0.022 0.000 3.041 272 D HA -0.146 4.495 4.640 0.001 0.000 0.220 272 D C 0.072 176.375 176.300 0.005 0.000 1.157 272 D CA 0.714 54.728 54.000 0.022 0.000 0.876 272 D CB -0.602 40.230 40.800 0.054 0.000 1.107 272 D HN 0.221 nan 8.370 nan 0.000 0.422 273 R N 0.195 120.685 120.500 -0.017 0.000 2.308 273 R HA 0.405 4.745 4.340 0.001 0.000 0.305 273 R C -2.331 173.984 176.300 0.025 0.000 1.053 273 R CA -2.098 53.998 56.100 -0.006 0.000 0.957 273 R CB -0.273 30.008 30.300 -0.032 0.000 1.022 273 R HN -0.031 nan 8.270 nan 0.000 0.461 274 P HA -0.059 nan 4.420 nan 0.000 0.261 274 P C -0.370 176.996 177.300 0.110 0.000 1.173 274 P CA 0.641 63.787 63.100 0.077 0.000 0.760 274 P CB 0.374 32.138 31.700 0.107 0.000 0.783 275 N N 3.216 121.959 118.700 0.071 0.000 2.336 275 N HA 0.396 5.136 4.740 0.001 0.000 0.290 275 N C -1.762 173.759 175.510 0.019 0.000 1.058 275 N CA -0.544 52.544 53.050 0.064 0.000 0.865 275 N CB 0.815 39.315 38.487 0.022 0.000 1.581 275 N HN 0.003 nan 8.380 nan 0.000 0.480 276 I N 2.263 122.837 120.570 0.007 0.000 2.371 276 I HA 0.268 4.438 4.170 0.001 0.000 0.282 276 I C -0.002 176.005 176.117 -0.184 0.000 1.031 276 I CA -0.145 61.097 61.300 -0.097 0.000 1.180 276 I CB 1.322 39.258 38.000 -0.106 0.000 1.336 276 I HN 0.368 nan 8.210 nan 0.000 0.467 277 T N 5.822 120.252 114.554 -0.208 0.000 2.806 277 T HA 0.456 4.807 4.350 0.001 0.000 0.290 277 T C 0.035 174.423 174.700 -0.519 0.000 0.966 277 T CA -0.556 61.326 62.100 -0.364 0.000 1.060 277 T CB 1.153 69.788 68.868 -0.388 0.000 0.927 277 T HN 0.340 nan 8.240 nan 0.000 0.485 278 V N 2.295 121.831 119.914 -0.631 0.000 2.370 278 V HA 0.659 4.780 4.120 0.001 0.000 0.279 278 V C -1.317 174.417 176.094 -0.600 0.000 1.029 278 V CA -0.906 61.029 62.300 -0.608 0.000 0.870 278 V CB -0.062 31.288 31.823 -0.788 0.000 0.984 278 V HN 0.718 nan 8.190 nan 0.000 0.451 279 Y N 3.723 123.874 120.300 -0.250 0.000 2.446 279 Y HA 0.889 5.440 4.550 0.001 0.000 0.338 279 Y C 0.988 176.816 175.900 -0.120 0.000 1.055 279 Y CA 0.161 58.171 58.100 -0.151 0.000 1.101 279 Y CB 2.528 40.917 38.460 -0.119 0.000 1.221 279 Y HN 0.844 nan 8.280 nan 0.000 0.460 280 G N 0.818 109.667 108.800 0.082 0.000 2.506 280 G HA2 0.099 4.059 3.960 0.001 0.000 0.188 280 G HA3 0.099 4.059 3.960 0.001 0.000 0.188 280 G C -1.595 173.344 174.900 0.066 0.000 1.780 280 G CA -0.281 44.851 45.100 0.053 0.000 0.727 280 G HN 0.438 nan 8.290 nan 0.000 0.784 281 P HA 0.051 nan 4.420 nan 0.000 0.223 281 P C 0.666 178.004 177.300 0.062 0.000 1.151 281 P CA 1.337 64.472 63.100 0.058 0.000 0.787 281 P CB -0.190 31.546 31.700 0.059 0.000 0.788 282 T N -2.192 112.418 114.554 0.094 0.000 2.907 282 T HA 0.336 4.686 4.350 0.001 0.000 0.284 282 T C -0.341 174.416 174.700 0.095 0.000 1.004 282 T CA -0.830 61.335 62.100 0.107 0.000 1.063 282 T CB 1.508 70.469 68.868 0.155 0.000 0.992 282 T HN -0.225 nan 8.240 nan 0.000 0.483 283 D N 3.029 123.438 120.400 0.015 0.000 2.280 283 D HA 0.265 4.905 4.640 0.001 0.000 0.243 283 D C -1.209 174.961 176.300 -0.216 0.000 1.129 283 D CA -2.442 51.504 54.000 -0.089 0.000 0.848 283 D CB 1.831 42.593 40.800 -0.063 0.000 1.107 283 D HN 0.281 nan 8.370 nan 0.000 0.471 284 P HA -0.017 nan 4.420 nan 0.000 0.226 284 P C 1.194 178.304 177.300 -0.318 0.000 1.153 284 P CA 0.407 63.028 63.100 -0.800 0.000 0.777 284 P CB 0.369 31.235 31.700 -1.389 0.000 0.794 285 G N 0.251 108.923 108.800 -0.212 0.000 2.421 285 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 285 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 285 G C 1.565 176.418 174.900 -0.077 0.000 1.143 285 G CA 0.269 45.303 45.100 -0.110 0.000 0.784 285 G HN 0.237 nan 8.290 nan 0.000 0.541 286 L N 0.043 121.218 121.223 -0.080 0.000 2.298 286 L HA 0.327 4.668 4.340 0.001 0.000 0.209 286 L C 2.084 178.921 176.870 -0.055 0.000 1.084 286 L CA 0.534 55.336 54.840 -0.063 0.000 0.816 286 L CB 0.108 42.141 42.059 -0.044 0.000 0.967 286 L HN 0.372 nan 8.230 nan 0.000 0.460 287 I N -3.899 116.666 120.570 -0.009 0.000 4.102 287 I HA 0.392 4.563 4.170 0.001 0.000 0.325 287 I C 0.917 177.179 176.117 0.241 0.000 1.471 287 I CA -0.539 60.818 61.300 0.095 0.000 1.133 287 I CB -0.271 37.815 38.000 0.143 0.000 1.184 287 I HN -0.060 nan 8.210 nan 0.000 0.451 288 G N 1.358 110.237 108.800 0.133 0.000 2.690 288 G HA2 0.391 4.351 3.960 0.001 0.000 0.239 288 G HA3 0.391 4.351 3.960 0.001 0.000 0.239 288 G C 0.457 175.649 174.900 0.486 0.000 1.233 288 G CA 0.264 45.491 45.100 0.212 0.000 0.847 288 G HN 0.420 nan 8.290 nan 0.000 0.588 289 G N -1.444 107.596 108.800 0.401 0.000 2.611 289 G HA2 0.442 4.403 3.960 0.001 0.000 0.273 289 G HA3 0.442 4.403 3.960 0.001 0.000 0.273 289 G C -1.262 173.824 174.900 0.309 0.000 1.305 289 G CA -0.373 44.995 45.100 0.446 0.000 1.010 289 G HN 0.773 nan 8.290 nan 0.000 0.509 290 Y N -0.975 119.375 120.300 0.083 0.000 2.441 290 Y HA 0.537 5.087 4.550 0.001 0.000 0.334 290 Y C 0.181 176.144 175.900 0.106 0.000 1.061 290 Y CA 0.394 58.395 58.100 -0.166 0.000 1.032 290 Y CB 1.608 39.700 38.460 -0.614 0.000 1.266 290 Y HN 1.317 nan 8.280 nan 0.000 0.441 291 G N 4.264 112.864 108.800 -0.334 0.000 2.369 291 G HA2 0.034 3.995 3.960 0.001 0.000 0.295 291 G HA3 0.034 3.995 3.960 0.001 0.000 0.295 291 G C -1.947 172.891 174.900 -0.103 0.000 1.298 291 G CA -1.238 43.829 45.100 -0.056 0.000 0.940 291 G HN 0.688 nan 8.290 nan 0.000 0.536 292 K N 0.255 120.650 120.400 -0.008 0.000 2.368 292 K HA 0.375 4.695 4.320 0.001 0.000 0.282 292 K C 0.754 177.348 176.600 -0.009 0.000 1.035 292 K CA 0.551 56.828 56.287 -0.017 0.000 0.973 292 K CB -0.053 32.457 32.500 0.017 0.000 0.957 292 K HN 0.620 nan 8.250 nan 0.000 0.474 293 N N 1.932 120.621 118.700 -0.019 0.000 2.714 293 N HA -0.177 4.563 4.740 0.001 0.000 0.250 293 N C -1.300 174.210 175.510 -0.001 0.000 1.117 293 N CA 0.882 53.928 53.050 -0.006 0.000 0.719 293 N CB -0.601 37.892 38.487 0.009 0.000 1.081 293 N HN 0.554 nan 8.380 nan 0.000 0.557 294 Q N -0.013 119.778 119.800 -0.014 0.000 2.274 294 Q HA 0.440 4.780 4.340 0.001 0.000 0.256 294 Q C 0.038 176.035 176.000 -0.006 0.000 0.927 294 Q CA 0.099 55.900 55.803 -0.004 0.000 0.939 294 Q CB 1.506 30.244 28.738 0.001 0.000 1.201 294 Q HN 0.442 nan 8.270 nan 0.000 0.426 295 M N 2.297 121.894 119.600 -0.004 0.000 2.253 295 M HA 0.361 4.842 4.480 0.001 0.000 0.314 295 M C -1.225 175.043 176.300 -0.054 0.000 1.019 295 M CA -0.730 54.565 55.300 -0.009 0.000 0.932 295 M CB 1.637 34.252 32.600 0.025 0.000 1.606 295 M HN 0.275 nan 8.290 nan 0.000 0.430 296 V N 3.834 123.717 119.914 -0.053 0.000 2.583 296 V HA 0.298 4.419 4.120 0.001 0.000 0.287 296 V C -0.550 175.349 176.094 -0.325 0.000 1.051 296 V CA -0.456 61.807 62.300 -0.061 0.000 1.010 296 V CB 1.240 33.009 31.823 -0.090 0.000 0.988 296 V HN 0.957 nan 8.190 nan 0.000 0.478 297 C N 7.447 126.520 119.300 -0.378 0.000 2.534 297 C HA 0.562 5.023 4.460 0.001 0.000 0.309 297 C C 0.158 174.947 174.990 -0.335 0.000 1.072 297 C CA -0.997 57.536 59.018 -0.808 0.000 1.441 297 C CB -0.308 26.741 27.740 -1.153 0.000 1.906 297 C HN 0.978 nan 8.230 nan 0.000 0.429 298 R N 3.822 124.207 120.500 -0.192 0.000 2.340 298 R HA 0.598 4.938 4.340 0.001 0.000 0.300 298 R C 0.409 176.664 176.300 -0.075 0.000 1.069 298 R CA 0.057 56.116 56.100 -0.068 0.000 0.984 298 R CB 0.991 31.267 30.300 -0.040 0.000 1.003 298 R HN 0.830 nan 8.270 nan 0.000 0.459 299 A N 5.202 127.981 122.820 -0.067 0.000 2.388 299 A HA 0.332 4.652 4.320 0.001 0.000 0.257 299 A C -2.084 175.494 177.584 -0.011 0.000 1.095 299 A CA -1.625 50.377 52.037 -0.057 0.000 0.791 299 A CB 0.022 18.991 19.000 -0.052 0.000 1.029 299 A HN 0.446 nan 8.150 nan 0.000 0.489 300 P HA 0.137 nan 4.420 nan 0.000 0.261 300 P C 1.017 178.326 177.300 0.015 0.000 1.173 300 P CA 2.059 65.165 63.100 0.011 0.000 0.760 300 P CB 0.445 32.152 31.700 0.013 0.000 0.783 301 G N 3.635 112.444 108.800 0.015 0.000 2.296 301 G HA2 -0.347 3.614 3.960 0.001 0.000 0.282 301 G HA3 -0.347 3.614 3.960 0.001 0.000 0.282 301 G C 0.523 175.436 174.900 0.021 0.000 1.014 301 G CA 0.323 45.434 45.100 0.017 0.000 0.812 301 G HN 0.669 nan 8.290 nan 0.000 0.508 302 N N -1.044 117.668 118.700 0.019 0.000 2.681 302 N HA -0.178 4.562 4.740 0.001 0.000 0.250 302 N C 0.083 175.615 175.510 0.037 0.000 1.133 302 N CA 1.951 55.016 53.050 0.026 0.000 0.732 302 N CB -0.836 37.666 38.487 0.026 0.000 1.107 302 N HN 0.921 nan 8.380 nan 0.000 0.559 303 E N -0.037 120.187 120.200 0.039 0.000 2.145 303 E HA 0.273 4.624 4.350 0.001 0.000 0.262 303 E C 1.028 177.671 176.600 0.072 0.000 0.883 303 E CA -0.430 56.005 56.400 0.058 0.000 0.748 303 E CB 0.732 30.466 29.700 0.056 0.000 1.140 303 E HN 0.112 nan 8.360 nan 0.000 0.417 304 L N 2.271 123.554 121.223 0.101 0.000 2.187 304 L HA -0.218 4.123 4.340 0.001 0.000 0.213 304 L C 2.251 179.260 176.870 0.231 0.000 1.100 304 L CA 1.297 56.234 54.840 0.161 0.000 0.765 304 L CB -0.345 41.845 42.059 0.217 0.000 0.904 304 L HN 0.501 nan 8.230 nan 0.000 0.437 305 S N -1.121 114.693 115.700 0.190 0.000 2.442 305 S HA -0.243 4.227 4.470 0.001 0.000 0.236 305 S C 1.755 176.436 174.600 0.135 0.000 1.007 305 S CA 0.937 59.271 58.200 0.224 0.000 0.965 305 S CB -0.270 63.027 63.200 0.160 0.000 0.773 305 S HN 0.545 nan 8.310 nan 0.000 0.504 306 Q N -0.086 119.751 119.800 0.063 0.000 2.392 306 Q HA 0.341 4.682 4.340 0.001 0.000 0.203 306 Q C -0.162 175.815 176.000 -0.038 0.000 0.917 306 Q CA -0.204 55.606 55.803 0.013 0.000 0.939 306 Q CB 0.092 28.846 28.738 0.026 0.000 1.063 306 Q HN 0.463 nan 8.270 nan 0.000 0.516 307 L N 2.069 123.271 121.223 -0.035 0.000 2.313 307 L HA 0.162 4.502 4.340 0.001 0.000 0.282 307 L C 0.098 176.945 176.870 -0.038 0.000 1.092 307 L CA 0.167 54.998 54.840 -0.016 0.000 0.831 307 L CB 0.865 42.887 42.059 -0.061 0.000 1.159 307 L HN -0.012 nan 8.230 nan 0.000 0.442 308 T N 2.030 116.580 114.554 -0.008 0.000 2.922 308 T HA 0.581 4.932 4.350 0.001 0.000 0.285 308 T C 1.250 176.086 174.700 0.227 0.000 1.005 308 T CA -0.244 61.871 62.100 0.025 0.000 1.061 308 T CB 1.431 70.317 68.868 0.029 0.000 1.007 308 T HN 0.754 nan 8.240 nan 0.000 0.502 309 A N 2.444 125.419 122.820 0.259 0.000 1.940 309 A HA -0.127 4.194 4.320 0.001 0.000 0.219 309 A C 2.259 179.965 177.584 0.204 0.000 1.176 309 A CA 1.872 54.111 52.037 0.336 0.000 0.631 309 A CB -1.280 17.840 19.000 0.201 0.000 0.814 309 A HN 0.865 nan 8.150 nan 0.000 0.446 310 N N 0.113 118.891 118.700 0.129 0.000 2.120 310 N HA -0.076 4.664 4.740 0.001 0.000 0.188 310 N C 1.833 177.377 175.510 0.058 0.000 1.024 310 N CA 1.671 54.768 53.050 0.079 0.000 0.852 310 N CB -0.397 38.121 38.487 0.052 0.000 1.003 310 N HN 0.449 nan 8.380 nan 0.000 0.424 311 A N -0.049 122.812 122.820 0.068 0.000 1.902 311 A HA -0.075 4.246 4.320 0.001 0.000 0.217 311 A C 2.343 180.019 177.584 0.155 0.000 1.181 311 A CA 1.323 53.403 52.037 0.071 0.000 0.623 311 A CB -0.776 18.281 19.000 0.095 0.000 0.818 311 A HN 0.121 nan 8.150 nan 0.000 0.443 312 V N 0.254 120.223 119.914 0.091 0.000 2.358 312 V HA -0.255 3.865 4.120 0.001 0.000 0.246 312 V C 2.513 178.646 176.094 0.064 0.000 1.047 312 V CA 2.341 64.650 62.300 0.014 0.000 1.035 312 V CB -0.678 30.959 31.823 -0.311 0.000 0.658 312 V HN 0.709 nan 8.190 nan 0.000 0.452 313 K N 0.017 120.456 120.400 0.065 0.000 2.097 313 K HA -0.268 4.053 4.320 0.001 0.000 0.206 313 K C 2.280 178.873 176.600 -0.011 0.000 1.049 313 K CA 1.838 58.150 56.287 0.041 0.000 0.933 313 K CB -0.155 32.385 32.500 0.065 0.000 0.717 313 K HN 0.526 nan 8.250 nan 0.000 0.442 314 Q N -0.462 119.320 119.800 -0.031 0.000 2.084 314 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 314 Q C 1.764 177.664 176.000 -0.168 0.000 0.978 314 Q CA 1.814 57.540 55.803 -0.128 0.000 0.844 314 Q CB -0.127 28.486 28.738 -0.208 0.000 0.898 314 Q HN 0.346 nan 8.270 nan 0.000 0.426 315 F N 0.331 120.216 119.950 -0.108 0.000 2.134 315 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 315 F C 2.047 177.761 175.800 -0.144 0.000 1.097 315 F CA 1.041 58.970 58.000 -0.118 0.000 1.264 315 F CB -0.104 38.817 39.000 -0.132 0.000 1.001 315 F HN 0.106 nan 8.300 nan 0.000 0.479 316 I N -0.054 120.516 120.570 0.001 0.000 2.127 316 I HA -0.314 3.856 4.170 0.001 0.000 0.241 316 I C 2.253 178.255 176.117 -0.192 0.000 1.075 316 I CA 1.627 62.812 61.300 -0.192 0.000 1.334 316 I CB -0.560 37.234 38.000 -0.343 0.000 1.040 316 I HN 0.179 nan 8.210 nan 0.000 0.405 317 E N 0.858 120.972 120.200 -0.143 0.000 2.038 317 E HA -0.267 4.083 4.350 0.001 0.000 0.195 317 E C 1.964 178.505 176.600 -0.100 0.000 1.000 317 E CA 1.749 58.077 56.400 -0.120 0.000 0.803 317 E CB -0.173 29.469 29.700 -0.097 0.000 0.750 317 E HN 0.631 nan 8.360 nan 0.000 0.448 318 E N 0.443 120.584 120.200 -0.099 0.000 2.418 318 E HA -0.148 4.203 4.350 0.001 0.000 0.197 318 E C 1.533 178.105 176.600 -0.047 0.000 1.026 318 E CA 0.825 57.175 56.400 -0.083 0.000 0.862 318 E CB -0.098 29.530 29.700 -0.120 0.000 0.799 318 E HN 0.088 nan 8.360 nan 0.000 0.518 319 N N 1.105 119.783 118.700 -0.038 0.000 2.376 319 N HA 0.006 4.747 4.740 0.001 0.000 0.177 319 N C 1.693 177.177 175.510 -0.042 0.000 1.024 319 N CA 1.084 54.121 53.050 -0.021 0.000 0.893 319 N CB 0.049 38.527 38.487 -0.015 0.000 0.980 319 N HN 0.251 nan 8.380 nan 0.000 0.439 320 A N 0.611 123.389 122.820 -0.070 0.000 1.929 320 A HA -0.073 4.248 4.320 0.001 0.000 0.216 320 A C 1.959 179.519 177.584 -0.041 0.000 1.176 320 A CA 1.117 53.117 52.037 -0.061 0.000 0.628 320 A CB -0.530 18.421 19.000 -0.082 0.000 0.816 320 A HN 0.399 nan 8.150 nan 0.000 0.444 321 E N 0.535 120.708 120.200 -0.044 0.000 2.065 321 E HA -0.196 4.154 4.350 0.001 0.000 0.201 321 E C 0.609 177.193 176.600 -0.027 0.000 1.016 321 E CA 1.219 57.597 56.400 -0.036 0.000 0.818 321 E CB -0.187 29.489 29.700 -0.041 0.000 0.749 321 E HN 0.576 nan 8.360 nan 0.000 0.453 322 K N 0.000 120.385 120.400 -0.025 0.000 2.780 322 K HA 0.000 4.321 4.320 0.001 0.000 0.191 322 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 322 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 322 K HN 0.000 nan 8.250 nan 0.000 0.543