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 3hit_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.054 176.094 -0.066 0.000 1.182 1 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 1 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 2 I N 6.677 127.202 120.570 -0.074 0.000 2.336 2 I HA 0.563 4.733 4.170 0.001 0.000 0.292 2 I C -0.420 175.573 176.117 -0.207 0.000 0.991 2 I CA -0.454 60.752 61.300 -0.157 0.000 1.227 2 I CB 1.636 39.569 38.000 -0.111 0.000 1.366 2 I HN 0.432 nan 8.210 nan 0.000 0.466 3 I N 6.547 126.911 120.570 -0.343 0.000 2.436 3 I HA 0.365 4.535 4.170 0.001 0.000 0.289 3 I C -1.168 174.680 176.117 -0.448 0.000 1.010 3 I CA -0.577 60.581 61.300 -0.237 0.000 1.098 3 I CB 1.462 39.407 38.000 -0.091 0.000 1.266 3 I HN 0.365 nan 8.210 nan 0.000 0.434 4 Y N 3.818 124.212 120.300 0.156 0.000 2.446 4 Y HA 0.536 5.087 4.550 0.001 0.000 0.345 4 Y C -0.230 175.874 175.900 0.340 0.000 0.984 4 Y CA -0.966 57.263 58.100 0.216 0.000 1.058 4 Y CB 1.770 40.319 38.460 0.150 0.000 1.220 4 Y HN 0.435 nan 8.280 nan 0.000 0.455 5 E N 2.755 123.250 120.200 0.492 0.000 2.234 5 E HA 0.485 4.836 4.350 0.001 0.000 0.266 5 E C -1.748 174.948 176.600 0.161 0.000 0.877 5 E CA -1.060 55.508 56.400 0.280 0.000 0.758 5 E CB 2.753 32.558 29.700 0.175 0.000 1.170 5 E HN 0.340 nan 8.360 nan 0.000 0.415 6 L N 3.409 124.549 121.223 -0.139 0.000 2.319 6 L HA 0.392 4.733 4.340 0.001 0.000 0.281 6 L C -0.960 175.851 176.870 -0.099 0.000 1.005 6 L CA -0.590 54.069 54.840 -0.302 0.000 0.828 6 L CB 1.151 42.692 42.059 -0.865 0.000 1.227 6 L HN 0.372 nan 8.230 nan 0.000 0.415 7 N N 4.722 123.413 118.700 -0.016 0.000 2.411 7 N HA 0.209 4.950 4.740 0.001 0.000 0.259 7 N C 0.401 175.916 175.510 0.009 0.000 1.103 7 N CA -0.010 53.047 53.050 0.012 0.000 0.954 7 N CB 0.874 39.385 38.487 0.039 0.000 1.085 7 N HN 0.786 nan 8.380 nan 0.000 0.485 8 L N 1.540 122.761 121.223 -0.003 0.000 2.592 8 L HA 0.172 4.513 4.340 0.001 0.000 0.227 8 L C 0.506 177.372 176.870 -0.006 0.000 1.127 8 L CA 0.168 55.001 54.840 -0.011 0.000 0.884 8 L CB -0.021 42.025 42.059 -0.022 0.000 1.065 8 L HN 0.331 nan 8.230 nan 0.000 0.457 9 Q N 1.253 121.056 119.800 0.006 0.000 2.307 9 Q HA 0.255 4.596 4.340 0.001 0.000 0.259 9 Q C 0.909 176.923 176.000 0.023 0.000 0.998 9 Q CA 0.390 56.198 55.803 0.008 0.000 0.923 9 Q CB 1.163 29.906 28.738 0.009 0.000 1.196 9 Q HN 0.371 nan 8.270 nan 0.000 0.416 10 G N 3.429 112.243 108.800 0.022 0.000 2.273 10 G HA2 -0.271 3.689 3.960 0.001 0.000 0.280 10 G HA3 -0.271 3.689 3.960 0.001 0.000 0.280 10 G C 0.154 175.105 174.900 0.085 0.000 1.047 10 G CA 0.484 45.611 45.100 0.045 0.000 0.869 10 G HN 0.545 nan 8.290 nan 0.000 0.502 11 T N 0.822 115.435 114.554 0.099 0.000 2.934 11 T HA 0.416 4.766 4.350 0.001 0.000 0.306 11 T C 0.763 175.664 174.700 0.335 0.000 1.042 11 T CA 0.947 63.158 62.100 0.186 0.000 1.145 11 T CB 1.275 70.252 68.868 0.181 0.000 0.982 11 T HN 0.289 nan 8.240 nan 0.000 0.544 12 T N 2.330 117.029 114.554 0.242 0.000 2.925 12 T HA 0.273 4.623 4.350 0.001 0.000 0.285 12 T C 1.483 176.085 174.700 -0.162 0.000 1.021 12 T CA -0.896 61.259 62.100 0.092 0.000 1.042 12 T CB 1.504 70.398 68.868 0.045 0.000 1.037 12 T HN 0.544 nan 8.240 nan 0.000 0.481 13 K N 1.471 121.501 120.400 -0.617 0.000 2.020 13 K HA -0.170 4.150 4.320 0.001 0.000 0.212 13 K C 2.350 178.809 176.600 -0.236 0.000 1.050 13 K CA 1.654 57.481 56.287 -0.767 0.000 0.929 13 K CB -0.289 31.845 32.500 -0.611 0.000 0.714 13 K HN 0.616 nan 8.250 nan 0.000 0.443 14 A N 1.128 123.867 122.820 -0.135 0.000 1.933 14 A HA -0.238 4.082 4.320 0.001 0.000 0.218 14 A C 2.049 179.641 177.584 0.013 0.000 1.175 14 A CA 1.459 53.467 52.037 -0.048 0.000 0.628 14 A CB -0.472 18.506 19.000 -0.036 0.000 0.814 14 A HN 0.334 nan 8.150 nan 0.000 0.444 15 Q N -2.145 117.684 119.800 0.049 0.000 2.124 15 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 15 Q C 1.984 178.105 176.000 0.201 0.000 0.977 15 Q CA 1.910 57.783 55.803 0.117 0.000 0.850 15 Q CB -0.323 28.491 28.738 0.127 0.000 0.901 15 Q HN 0.840 nan 8.270 nan 0.000 0.429 16 Y N 0.504 120.856 120.300 0.086 0.000 2.184 16 Y HA -0.167 4.384 4.550 0.001 0.000 0.290 16 Y C 2.349 178.345 175.900 0.160 0.000 1.129 16 Y CA 1.526 59.724 58.100 0.164 0.000 1.144 16 Y CB -0.333 38.264 38.460 0.228 0.000 0.995 16 Y HN -0.037 nan 8.280 nan 0.000 0.513 17 S N -0.572 115.093 115.700 -0.058 0.000 2.370 17 S HA -0.212 4.258 4.470 0.001 0.000 0.226 17 S C 1.943 176.483 174.600 -0.101 0.000 1.033 17 S CA 1.854 59.972 58.200 -0.137 0.000 1.011 17 S CB -0.662 62.493 63.200 -0.076 0.000 0.852 17 S HN 0.582 nan 8.310 nan 0.000 0.457 18 T N 1.552 116.094 114.554 -0.019 0.000 2.821 18 T HA -0.040 4.311 4.350 0.001 0.000 0.267 18 T C 1.422 176.119 174.700 -0.006 0.000 1.046 18 T CA 1.161 63.256 62.100 -0.007 0.000 1.139 18 T CB -0.382 68.508 68.868 0.037 0.000 0.871 18 T HN 0.487 nan 8.240 nan 0.000 0.454 19 F N 1.723 121.627 119.950 -0.078 0.000 2.102 19 F HA 0.005 4.533 4.527 0.001 0.000 0.298 19 F C 1.851 177.556 175.800 -0.158 0.000 1.105 19 F CA 1.112 59.072 58.000 -0.068 0.000 1.239 19 F CB -0.488 38.529 39.000 0.027 0.000 0.991 19 F HN 0.039 nan 8.300 nan 0.000 0.474 20 L N 0.446 121.473 121.223 -0.328 0.000 2.046 20 L HA -0.231 4.110 4.340 0.001 0.000 0.208 20 L C 2.614 179.248 176.870 -0.395 0.000 1.077 20 L CA 1.878 56.451 54.840 -0.446 0.000 0.747 20 L CB -0.795 41.044 42.059 -0.365 0.000 0.896 20 L HN 0.146 nan 8.230 nan 0.000 0.432 21 K N -0.502 119.726 120.400 -0.286 0.000 2.097 21 K HA -0.208 4.112 4.320 0.001 0.000 0.206 21 K C 2.266 178.684 176.600 -0.304 0.000 1.049 21 K CA 1.058 57.203 56.287 -0.236 0.000 0.933 21 K CB 0.112 32.520 32.500 -0.153 0.000 0.717 21 K HN 0.207 nan 8.250 nan 0.000 0.442 22 Q N 0.755 120.317 119.800 -0.396 0.000 2.061 22 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 22 Q C 2.200 177.706 176.000 -0.824 0.000 0.984 22 Q CA 1.406 56.847 55.803 -0.605 0.000 0.846 22 Q CB -0.308 28.012 28.738 -0.698 0.000 0.902 22 Q HN 0.406 nan 8.270 nan 0.000 0.421 23 L N -0.016 120.747 121.223 -0.766 0.000 2.017 23 L HA -0.186 4.155 4.340 0.001 0.000 0.208 23 L C 2.639 179.308 176.870 -0.334 0.000 1.073 23 L CA 1.259 55.757 54.840 -0.569 0.000 0.745 23 L CB -0.403 41.346 42.059 -0.516 0.000 0.894 23 L HN 0.212 nan 8.230 nan 0.000 0.432 24 R N 0.004 120.329 120.500 -0.292 0.000 2.083 24 R HA -0.165 4.176 4.340 0.001 0.000 0.237 24 R C 1.867 178.078 176.300 -0.149 0.000 1.137 24 R CA 1.631 57.621 56.100 -0.184 0.000 0.951 24 R CB -0.426 29.773 30.300 -0.169 0.000 0.851 24 R HN 0.370 nan 8.270 nan 0.000 0.434 25 D N 0.358 120.650 120.400 -0.180 0.000 2.219 25 D HA -0.149 4.492 4.640 0.001 0.000 0.205 25 D C 1.461 177.705 176.300 -0.092 0.000 0.970 25 D CA 0.905 54.831 54.000 -0.124 0.000 0.851 25 D CB -0.337 40.389 40.800 -0.123 0.000 0.943 25 D HN 0.241 nan 8.370 nan 0.000 0.488 26 D N 0.755 121.079 120.400 -0.126 0.000 2.117 26 D HA -0.109 4.531 4.640 0.001 0.000 0.197 26 D C 2.051 178.356 176.300 0.008 0.000 0.987 26 D CA 0.800 54.798 54.000 -0.002 0.000 0.829 26 D CB 0.307 41.162 40.800 0.093 0.000 0.961 26 D HN 0.352 nan 8.370 nan 0.000 0.460 27 I N -1.287 119.270 120.570 -0.022 0.000 3.941 27 I HA 0.135 4.305 4.170 0.001 0.000 0.321 27 I C 0.687 176.795 176.117 -0.015 0.000 1.284 27 I CA -0.525 60.773 61.300 -0.003 0.000 1.226 27 I CB 0.011 38.019 38.000 0.012 0.000 1.045 27 I HN -0.211 nan 8.210 nan 0.000 0.420 28 K N 2.081 122.459 120.400 -0.036 0.000 2.202 28 K HA 0.109 4.429 4.320 0.001 0.000 0.264 28 K C -0.506 176.058 176.600 -0.061 0.000 1.010 28 K CA -0.439 55.817 56.287 -0.051 0.000 0.940 28 K CB 0.977 33.439 32.500 -0.064 0.000 0.983 28 K HN -0.031 nan 8.250 nan 0.000 0.475 29 D N 3.171 123.516 120.400 -0.090 0.000 2.347 29 D HA 0.116 4.756 4.640 0.001 0.000 0.235 29 D C -1.484 174.732 176.300 -0.140 0.000 1.149 29 D CA -2.569 51.369 54.000 -0.103 0.000 0.850 29 D CB 1.361 42.090 40.800 -0.117 0.000 1.061 29 D HN 0.381 nan 8.370 nan 0.000 0.487 30 P HA -0.057 nan 4.420 nan 0.000 0.230 30 P C 0.023 177.255 177.300 -0.115 0.000 1.158 30 P CA 0.760 63.808 63.100 -0.086 0.000 0.769 30 P CB 0.346 32.022 31.700 -0.039 0.000 0.807 31 N N -1.321 117.291 118.700 -0.147 0.000 2.205 31 N HA 0.104 4.845 4.740 0.001 0.000 0.201 31 N C 0.075 175.423 175.510 -0.270 0.000 1.128 31 N CA -0.379 52.592 53.050 -0.132 0.000 0.867 31 N CB 0.135 38.590 38.487 -0.052 0.000 0.996 31 N HN 0.037 nan 8.380 nan 0.000 0.503 32 L N 1.471 122.434 121.223 -0.433 0.000 2.334 32 L HA 0.368 4.708 4.340 0.001 0.000 0.277 32 L C -0.896 175.516 176.870 -0.764 0.000 1.075 32 L CA -0.316 54.265 54.840 -0.431 0.000 0.804 32 L CB 0.408 42.284 42.059 -0.304 0.000 1.174 32 L HN 0.153 nan 8.230 nan 0.000 0.438 33 H N 3.714 122.712 119.070 -0.121 0.000 3.029 33 H HA 0.322 4.879 4.556 0.001 0.000 0.358 33 H C -1.468 173.857 175.328 -0.004 0.000 1.129 33 H CA -0.502 55.494 56.048 -0.087 0.000 1.230 33 H CB 1.324 31.084 29.762 -0.003 0.000 1.827 33 H HN 0.366 nan 8.280 nan 0.000 0.530 34 Y N -0.161 120.186 120.300 0.079 0.000 2.361 34 Y HA 0.373 4.924 4.550 0.000 0.000 0.332 34 Y C 1.531 177.384 175.900 -0.079 0.000 1.101 34 Y CA -0.082 57.953 58.100 -0.109 0.000 1.137 34 Y CB 1.515 39.714 38.460 -0.435 0.000 1.207 34 Y HN 0.991 nan 8.280 nan 0.000 0.463 35 G N 1.334 110.183 108.800 0.082 0.000 2.258 35 G HA2 -0.085 3.876 3.960 0.001 0.000 0.274 35 G HA3 -0.085 3.876 3.960 0.001 0.000 0.274 35 G C 1.065 175.975 174.900 0.017 0.000 1.021 35 G CA 0.789 45.894 45.100 0.009 0.000 0.798 35 G HN 1.828 nan 8.290 nan 0.000 0.507 36 G N -1.752 107.074 108.800 0.043 0.000 2.168 36 G HA2 0.053 4.013 3.960 0.001 0.000 0.257 36 G HA3 0.053 4.013 3.960 0.001 0.000 0.257 36 G C 0.856 175.758 174.900 0.004 0.000 0.997 36 G CA 1.691 46.802 45.100 0.019 0.000 0.708 36 G HN 2.486 nan 8.290 nan 0.000 0.520 37 T N -2.325 112.254 114.554 0.041 0.000 2.862 37 T HA 0.547 4.897 4.350 0.001 0.000 0.276 37 T C 0.984 175.650 174.700 -0.057 0.000 0.974 37 T CA 0.180 62.302 62.100 0.037 0.000 0.966 37 T CB 1.402 70.361 68.868 0.151 0.000 1.072 37 T HN 0.569 nan 8.240 nan 0.000 0.538 38 N N -0.254 118.393 118.700 -0.089 0.000 2.238 38 N HA 0.173 4.914 4.740 0.001 0.000 0.222 38 N C -0.225 175.256 175.510 -0.049 0.000 1.133 38 N CA -0.401 52.477 53.050 -0.287 0.000 0.854 38 N CB -0.490 37.873 38.487 -0.205 0.000 1.041 38 N HN 0.586 nan 8.380 nan 0.000 0.510 39 L N 0.679 121.990 121.223 0.146 0.000 2.397 39 L HA 0.382 4.722 4.340 0.001 0.000 0.271 39 L C -1.930 175.094 176.870 0.258 0.000 1.148 39 L CA -1.927 53.012 54.840 0.165 0.000 0.825 39 L CB 0.407 42.529 42.059 0.105 0.000 1.117 39 L HN -0.074 nan 8.230 nan 0.000 0.456 40 P HA 0.044 nan 4.420 nan 0.000 0.267 40 P C -1.024 176.287 177.300 0.019 0.000 1.200 40 P CA 0.001 63.119 63.100 0.030 0.000 0.772 40 P CB 0.656 32.340 31.700 -0.026 0.000 0.855 41 V N 4.243 124.108 119.914 -0.082 0.000 2.656 41 V HA 0.317 4.437 4.120 0.001 0.000 0.307 41 V C 0.502 176.542 176.094 -0.090 0.000 1.051 41 V CA -0.843 61.385 62.300 -0.120 0.000 0.893 41 V CB 1.812 33.371 31.823 -0.440 0.000 0.999 41 V HN 0.405 nan 8.190 nan 0.000 0.426 42 I N 3.198 123.763 120.570 -0.008 0.000 2.710 42 I HA 0.070 4.240 4.170 0.001 0.000 0.286 42 I C 0.816 176.915 176.117 -0.029 0.000 1.181 42 I CA 0.213 61.520 61.300 0.012 0.000 1.430 42 I CB 0.322 38.373 38.000 0.086 0.000 1.367 42 I HN 0.640 nan 8.210 nan 0.000 0.577 43 K N 6.761 127.144 120.400 -0.028 0.000 2.382 43 K HA 0.162 4.483 4.320 0.001 0.000 0.275 43 K C -0.173 176.415 176.600 -0.020 0.000 1.009 43 K CA -0.207 56.059 56.287 -0.035 0.000 0.970 43 K CB 0.595 33.076 32.500 -0.030 0.000 0.934 43 K HN 0.532 nan 8.250 nan 0.000 0.479 44 R N 5.193 125.680 120.500 -0.021 0.000 2.451 44 R HA 0.371 4.712 4.340 0.001 0.000 0.307 44 R C -2.366 173.924 176.300 -0.017 0.000 0.965 44 R CA -1.619 54.471 56.100 -0.015 0.000 0.865 44 R CB 1.087 31.382 30.300 -0.008 0.000 1.174 44 R HN 0.591 nan 8.270 nan 0.000 0.455 45 P HA 0.066 nan 4.420 nan 0.000 0.282 45 P C 0.386 177.674 177.300 -0.020 0.000 1.249 45 P CA -0.580 62.508 63.100 -0.020 0.000 0.806 45 P CB 1.899 33.587 31.700 -0.021 0.000 0.984 46 V N 1.620 121.522 119.914 -0.020 0.000 2.548 46 V HA 0.089 4.210 4.120 0.001 0.000 0.249 46 V C 1.087 177.170 176.094 -0.017 0.000 1.055 46 V CA 2.229 64.519 62.300 -0.016 0.000 1.065 46 V CB -0.483 31.333 31.823 -0.011 0.000 0.681 46 V HN 0.892 nan 8.190 nan 0.000 0.462 47 G N -0.737 108.047 108.800 -0.026 0.000 3.211 47 G HA2 0.608 4.568 3.960 0.001 0.000 0.262 47 G HA3 0.608 4.568 3.960 0.001 0.000 0.262 47 G C -2.688 172.200 174.900 -0.020 0.000 1.352 47 G CA -0.699 44.386 45.100 -0.024 0.000 1.004 47 G HN 0.252 nan 8.290 nan 0.000 0.559 48 P HA 0.331 nan 4.420 nan 0.000 0.272 48 P C -2.371 174.926 177.300 -0.005 0.000 1.230 48 P CA -0.647 62.445 63.100 -0.013 0.000 0.788 48 P CB 0.337 32.034 31.700 -0.006 0.000 0.949 49 P HA 0.266 nan 4.420 nan 0.000 0.278 49 P C 0.559 177.840 177.300 -0.031 0.000 1.258 49 P CA -0.530 62.573 63.100 0.005 0.000 0.811 49 P CB 1.408 33.126 31.700 0.031 0.000 1.063 50 K N -0.302 120.058 120.400 -0.067 0.000 2.167 50 K HA 0.051 4.372 4.320 0.001 0.000 0.203 50 K C -0.054 176.269 176.600 -0.462 0.000 1.052 50 K CA 0.823 56.940 56.287 -0.283 0.000 0.956 50 K CB -0.024 32.252 32.500 -0.374 0.000 0.735 50 K HN 0.371 nan 8.250 nan 0.000 0.451 51 F N 0.402 120.367 119.950 0.025 0.000 2.579 51 F HA 0.359 4.886 4.527 -0.000 0.000 0.324 51 F C -0.404 175.401 175.800 0.009 0.000 1.058 51 F CA -1.512 56.501 58.000 0.023 0.000 0.944 51 F CB 1.428 40.414 39.000 -0.023 0.000 1.245 51 F HN -0.194 nan 8.300 nan 0.000 0.477 52 L N -0.344 121.030 121.223 0.252 0.000 2.309 52 L HA 0.730 5.070 4.340 0.001 0.000 0.261 52 L C -0.905 176.053 176.870 0.146 0.000 1.021 52 L CA -1.129 53.805 54.840 0.157 0.000 0.823 52 L CB 1.787 43.952 42.059 0.177 0.000 1.366 52 L HN 0.623 nan 8.230 nan 0.000 0.423 53 R N 0.904 121.465 120.500 0.103 0.000 2.338 53 R HA 0.758 5.099 4.340 0.001 0.000 0.317 53 R C -1.647 174.787 176.300 0.225 0.000 0.968 53 R CA -0.625 55.562 56.100 0.145 0.000 0.849 53 R CB 1.621 31.977 30.300 0.094 0.000 1.128 53 R HN 0.677 nan 8.270 nan 0.000 0.448 54 V N 5.081 125.176 119.914 0.301 0.000 2.383 54 V HA 0.233 4.353 4.120 0.001 0.000 0.275 54 V C -0.398 175.872 176.094 0.294 0.000 1.036 54 V CA -0.791 61.727 62.300 0.362 0.000 0.889 54 V CB 1.383 33.463 31.823 0.428 0.000 0.985 54 V HN 0.753 nan 8.190 nan 0.000 0.459 55 N N 5.004 123.854 118.700 0.250 0.000 2.426 55 N HA 0.529 5.269 4.740 0.001 0.000 0.275 55 N C -0.851 174.730 175.510 0.118 0.000 1.019 55 N CA -0.263 52.892 53.050 0.176 0.000 0.941 55 N CB 1.710 40.282 38.487 0.141 0.000 1.123 55 N HN 0.523 nan 8.380 nan 0.000 0.486 56 L N 3.046 124.333 121.223 0.106 0.000 2.295 56 L HA 0.376 4.717 4.340 0.001 0.000 0.281 56 L C 0.057 176.954 176.870 0.046 0.000 1.018 56 L CA -0.852 54.021 54.840 0.056 0.000 0.841 56 L CB 0.811 42.933 42.059 0.105 0.000 1.218 56 L HN 0.122 nan 8.230 nan 0.000 0.424 57 K N 3.412 123.827 120.400 0.025 0.000 2.248 57 K HA 0.717 5.038 4.320 0.001 0.000 0.281 57 K C -0.299 176.308 176.600 0.011 0.000 1.054 57 K CA -0.165 56.138 56.287 0.027 0.000 0.903 57 K CB 2.232 34.751 32.500 0.033 0.000 1.077 57 K HN 0.558 nan 8.250 nan 0.000 0.474 58 A N 1.367 124.190 122.820 0.005 0.000 2.350 58 A HA 0.365 4.686 4.320 0.001 0.000 0.318 58 A C 1.209 178.791 177.584 -0.003 0.000 1.132 58 A CA -0.385 51.648 52.037 -0.007 0.000 0.811 58 A CB 1.053 20.038 19.000 -0.024 0.000 1.313 58 A HN 0.709 nan 8.150 nan 0.000 0.454 59 S N -0.164 115.532 115.700 -0.007 0.000 2.399 59 S HA -0.143 4.327 4.470 0.001 0.000 0.231 59 S C 1.464 176.059 174.600 -0.009 0.000 1.022 59 S CA 2.390 60.587 58.200 -0.004 0.000 0.983 59 S CB -0.630 62.566 63.200 -0.007 0.000 0.803 59 S HN 0.705 nan 8.310 nan 0.000 0.480 60 T N 1.156 115.699 114.554 -0.019 0.000 2.951 60 T HA 0.442 4.793 4.350 0.001 0.000 0.268 60 T C 0.826 175.510 174.700 -0.026 0.000 1.073 60 T CA 1.075 63.158 62.100 -0.028 0.000 1.134 60 T CB -0.486 68.356 68.868 -0.042 0.000 0.884 60 T HN 0.901 nan 8.240 nan 0.000 0.479 61 G N -0.560 108.232 108.800 -0.014 0.000 2.337 61 G HA2 0.348 4.309 3.960 0.001 0.000 0.298 61 G HA3 0.348 4.309 3.960 0.001 0.000 0.298 61 G C -1.379 173.533 174.900 0.019 0.000 1.335 61 G CA -0.847 44.255 45.100 0.003 0.000 0.875 61 G HN -0.012 nan 8.290 nan 0.000 0.579 62 T N 0.183 114.773 114.554 0.060 0.000 2.797 62 T HA 0.622 4.972 4.350 0.001 0.000 0.279 62 T C -0.195 174.562 174.700 0.096 0.000 0.991 62 T CA -0.363 61.784 62.100 0.078 0.000 0.979 62 T CB 1.679 70.608 68.868 0.101 0.000 0.943 62 T HN 0.662 nan 8.240 nan 0.000 0.444 63 V N 3.123 123.081 119.914 0.073 0.000 2.483 63 V HA 0.591 4.712 4.120 0.001 0.000 0.295 63 V C 0.084 176.275 176.094 0.162 0.000 1.035 63 V CA -0.555 61.802 62.300 0.095 0.000 0.896 63 V CB 1.920 33.738 31.823 -0.008 0.000 0.986 63 V HN 0.951 nan 8.190 nan 0.000 0.447 64 S N 4.609 120.401 115.700 0.153 0.000 2.607 64 S HA 0.825 5.296 4.470 0.001 0.000 0.303 64 S C -0.759 174.016 174.600 0.292 0.000 1.086 64 S CA -0.615 57.708 58.200 0.204 0.000 0.995 64 S CB 1.676 64.985 63.200 0.181 0.000 1.084 64 S HN 0.494 nan 8.310 nan 0.000 0.507 65 L N 1.334 122.802 121.223 0.408 0.000 2.370 65 L HA 0.777 5.117 4.340 0.001 0.000 0.266 65 L C -0.271 176.870 176.870 0.452 0.000 1.002 65 L CA -1.018 54.081 54.840 0.432 0.000 0.818 65 L CB 1.781 44.033 42.059 0.321 0.000 1.325 65 L HN 0.719 nan 8.230 nan 0.000 0.418 66 A N 2.510 125.551 122.820 0.369 0.000 2.274 66 A HA 0.724 5.044 4.320 0.001 0.000 0.309 66 A C -0.669 177.027 177.584 0.186 0.000 1.226 66 A CA -0.414 51.676 52.037 0.089 0.000 0.853 66 A CB 0.889 19.732 19.000 -0.261 0.000 1.146 66 A HN 0.392 nan 8.150 nan 0.000 0.518 67 V N 3.542 123.630 119.914 0.290 0.000 2.444 67 V HA 0.263 4.384 4.120 0.001 0.000 0.294 67 V C 0.150 176.505 176.094 0.435 0.000 1.022 67 V CA -0.545 61.953 62.300 0.330 0.000 0.850 67 V CB 1.467 33.436 31.823 0.243 0.000 0.992 67 V HN 1.027 nan 8.190 nan 0.000 0.426 68 Q N 4.131 124.204 119.800 0.454 0.000 2.271 68 Q HA 0.185 4.525 4.340 0.001 0.000 0.273 68 Q C 1.064 177.122 176.000 0.097 0.000 1.051 68 Q CA 0.014 55.919 55.803 0.170 0.000 0.901 68 Q CB 0.668 29.564 28.738 0.263 0.000 1.174 68 Q HN 0.610 nan 8.270 nan 0.000 0.385 69 R N 1.375 121.862 120.500 -0.022 0.000 2.115 69 R HA -0.096 4.244 4.340 0.001 0.000 0.226 69 R C 2.203 178.534 176.300 0.052 0.000 1.100 69 R CA 1.401 57.519 56.100 0.030 0.000 0.980 69 R CB 0.046 30.350 30.300 0.007 0.000 0.875 69 R HN 0.739 nan 8.270 nan 0.000 0.445 70 S N 0.831 116.547 115.700 0.027 0.000 2.453 70 S HA -0.109 4.361 4.470 0.001 0.000 0.231 70 S C 1.174 175.880 174.600 0.176 0.000 1.005 70 S CA 1.100 59.337 58.200 0.062 0.000 0.949 70 S CB -0.297 62.907 63.200 0.005 0.000 0.774 70 S HN 0.637 nan 8.310 nan 0.000 0.510 71 N N -0.248 118.606 118.700 0.256 0.000 2.110 71 N HA 0.239 4.979 4.740 0.001 0.000 0.230 71 N C 0.034 175.820 175.510 0.460 0.000 1.353 71 N CA -0.075 53.264 53.050 0.481 0.000 0.807 71 N CB 0.133 38.869 38.487 0.416 0.000 1.244 71 N HN 0.201 nan 8.380 nan 0.000 0.504 72 L N 0.406 121.793 121.223 0.273 0.000 4.001 72 L HA -0.272 4.069 4.340 0.001 0.000 0.413 72 L C -0.815 176.161 176.870 0.177 0.000 1.185 72 L CA 0.619 55.541 54.840 0.138 0.000 0.963 72 L CB -1.924 40.086 42.059 -0.082 0.000 1.976 72 L HN 0.396 nan 8.230 nan 0.000 0.939 73 Y N -0.603 119.813 120.300 0.193 0.000 2.377 73 Y HA 0.282 4.833 4.550 0.001 0.000 0.330 73 Y C 0.832 176.874 175.900 0.236 0.000 1.108 73 Y CA -0.365 57.882 58.100 0.244 0.000 1.308 73 Y CB 0.896 39.606 38.460 0.417 0.000 1.216 73 Y HN -0.212 nan 8.280 nan 0.000 0.518 74 V N 5.343 125.377 119.914 0.200 0.000 2.470 74 V HA 0.094 4.215 4.120 0.001 0.000 0.276 74 V C 0.617 176.858 176.094 0.245 0.000 1.040 74 V CA 0.662 63.096 62.300 0.222 0.000 1.008 74 V CB 0.659 32.603 31.823 0.201 0.000 0.990 74 V HN 1.029 nan 8.190 nan 0.000 0.477 75 A N 4.262 127.073 122.820 -0.016 0.000 2.055 75 A HA 0.813 5.133 4.320 0.001 0.000 0.205 75 A C 0.875 178.334 177.584 -0.208 0.000 1.235 75 A CA 0.785 52.504 52.037 -0.530 0.000 0.822 75 A CB 0.305 18.750 19.000 -0.925 0.000 0.903 75 A HN 1.193 nan 8.150 nan 0.000 0.473 76 A N -1.490 121.299 122.820 -0.051 0.000 2.601 76 A HA 0.631 4.952 4.320 0.001 0.000 0.291 76 A C -1.179 176.562 177.584 0.263 0.000 1.075 76 A CA -0.266 51.799 52.037 0.047 0.000 0.671 76 A CB 0.349 19.428 19.000 0.132 0.000 1.277 76 A HN 1.289 nan 8.150 nan 0.000 0.417 77 Y N -0.944 119.408 120.300 0.086 0.000 2.609 77 Y HA 0.864 5.415 4.550 0.001 0.000 0.342 77 Y C -1.483 174.318 175.900 -0.166 0.000 1.058 77 Y CA -1.718 56.422 58.100 0.066 0.000 1.055 77 Y CB 1.521 40.088 38.460 0.178 0.000 1.292 77 Y HN 0.998 nan 8.280 nan 0.000 0.476 78 L N 2.708 123.719 121.223 -0.353 0.000 2.409 78 L HA 0.998 5.339 4.340 0.001 0.000 0.272 78 L C -1.430 175.407 176.870 -0.055 0.000 0.980 78 L CA -0.549 53.947 54.840 -0.572 0.000 0.826 78 L CB 1.705 42.985 42.059 -1.298 0.000 1.268 78 L HN 1.147 nan 8.230 nan 0.000 0.407 79 A N 4.046 126.894 122.820 0.047 0.000 2.589 79 A HA 0.587 4.907 4.320 0.001 0.000 0.296 79 A C -1.336 176.225 177.584 -0.040 0.000 1.062 79 A CA -0.858 51.238 52.037 0.099 0.000 0.686 79 A CB 1.283 20.398 19.000 0.191 0.000 1.282 79 A HN 0.605 nan 8.150 nan 0.000 0.404 80 K N 1.635 121.858 120.400 -0.294 0.000 2.350 80 K HA 0.148 4.469 4.320 0.001 0.000 0.279 80 K C 0.378 176.861 176.600 -0.195 0.000 1.027 80 K CA -0.222 55.784 56.287 -0.469 0.000 0.969 80 K CB 0.586 32.708 32.500 -0.631 0.000 0.954 80 K HN 0.848 nan 8.250 nan 0.000 0.474 81 N N 1.199 119.811 118.700 -0.146 0.000 2.452 81 N HA -0.060 4.681 4.740 0.001 0.000 0.296 81 N C 0.588 176.048 175.510 -0.084 0.000 1.304 81 N CA -0.144 52.868 53.050 -0.062 0.000 0.956 81 N CB -0.047 38.433 38.487 -0.012 0.000 1.106 81 N HN 0.511 nan 8.380 nan 0.000 0.555 82 N N -0.854 117.814 118.700 -0.054 0.000 2.244 82 N HA -0.047 4.693 4.740 0.001 0.000 0.183 82 N C -0.123 175.351 175.510 -0.059 0.000 1.016 82 N CA 0.675 53.693 53.050 -0.054 0.000 0.866 82 N CB -0.233 38.232 38.487 -0.037 0.000 0.980 82 N HN 0.523 nan 8.380 nan 0.000 0.430 83 N N 1.132 119.797 118.700 -0.057 0.000 2.375 83 N HA 0.031 4.772 4.740 0.001 0.000 0.220 83 N C -0.395 175.069 175.510 -0.076 0.000 1.170 83 N CA -0.109 52.908 53.050 -0.054 0.000 0.833 83 N CB 0.377 38.842 38.487 -0.038 0.000 1.069 83 N HN -0.037 nan 8.380 nan 0.000 0.479 84 K N 0.080 120.414 120.400 -0.111 0.000 2.960 84 K HA -0.237 4.083 4.320 0.001 0.000 0.259 84 K C -0.679 175.797 176.600 -0.206 0.000 1.025 84 K CA 1.061 57.249 56.287 -0.165 0.000 0.756 84 K CB -2.073 30.357 32.500 -0.116 0.000 1.221 84 K HN 0.585 nan 8.250 nan 0.000 0.483 85 Q N -0.625 119.066 119.800 -0.181 0.000 2.235 85 Q HA 0.549 4.889 4.340 0.001 0.000 0.256 85 Q C -0.095 175.772 176.000 -0.222 0.000 0.951 85 Q CA -0.847 54.871 55.803 -0.141 0.000 0.890 85 Q CB 0.795 29.502 28.738 -0.052 0.000 1.279 85 Q HN 0.002 nan 8.270 nan 0.000 0.444 86 F N 1.232 121.140 119.950 -0.069 0.000 2.412 86 F HA 0.360 4.887 4.527 0.001 0.000 0.348 86 F C 0.504 176.203 175.800 -0.168 0.000 1.102 86 F CA 0.021 57.955 58.000 -0.110 0.000 1.196 86 F CB 0.874 39.810 39.000 -0.107 0.000 1.144 86 F HN 0.336 nan 8.300 nan 0.000 0.541 87 R N 1.812 122.270 120.500 -0.071 0.000 2.604 87 R HA 0.770 5.110 4.340 0.001 0.000 0.281 87 R C -1.569 174.340 176.300 -0.652 0.000 1.020 87 R CA -0.757 55.115 56.100 -0.380 0.000 0.899 87 R CB 1.521 31.519 30.300 -0.502 0.000 1.205 87 R HN 0.740 nan 8.270 nan 0.000 0.450 88 A N 3.483 125.923 122.820 -0.632 0.000 2.301 88 A HA 0.578 4.899 4.320 0.001 0.000 0.312 88 A C -1.524 175.624 177.584 -0.727 0.000 1.182 88 A CA -0.323 51.376 52.037 -0.564 0.000 0.826 88 A CB 0.433 19.365 19.000 -0.113 0.000 1.134 88 A HN 0.653 nan 8.150 nan 0.000 0.501 89 Y N 1.227 121.291 120.300 -0.393 0.000 2.346 89 Y HA 0.499 5.049 4.550 0.001 0.000 0.332 89 Y C -0.500 175.283 175.900 -0.195 0.000 0.985 89 Y CA -0.718 57.182 58.100 -0.334 0.000 1.112 89 Y CB 1.333 39.485 38.460 -0.513 0.000 1.170 89 Y HN 0.709 nan 8.280 nan 0.000 0.447 90 Y N -0.225 120.018 120.300 -0.095 0.000 2.468 90 Y HA 0.758 5.309 4.550 0.001 0.000 0.342 90 Y C -0.919 174.924 175.900 -0.096 0.000 1.021 90 Y CA -2.735 55.285 58.100 -0.133 0.000 1.079 90 Y CB 0.625 39.056 38.460 -0.049 0.000 1.226 90 Y HN 0.395 nan 8.280 nan 0.000 0.460 91 F N 2.020 122.029 119.950 0.098 0.000 2.602 91 F HA 0.112 4.639 4.527 0.000 0.000 0.367 91 F C 1.035 176.884 175.800 0.081 0.000 1.126 91 F CA -0.217 57.801 58.000 0.031 0.000 1.321 91 F CB 0.555 39.659 39.000 0.174 0.000 1.094 91 F HN 0.552 nan 8.300 nan 0.000 0.594 92 K N 1.852 122.371 120.400 0.199 0.000 2.453 92 K HA 0.248 4.568 4.320 0.001 0.000 0.280 92 K C 1.058 177.797 176.600 0.232 0.000 1.045 92 K CA 1.010 57.379 56.287 0.138 0.000 1.059 92 K CB -0.264 32.299 32.500 0.105 0.000 0.901 92 K HN 0.904 nan 8.250 nan 0.000 0.475 93 G N 3.837 112.782 108.800 0.240 0.000 2.179 93 G HA2 -0.305 3.656 3.960 0.001 0.000 0.260 93 G HA3 -0.305 3.656 3.960 0.001 0.000 0.260 93 G C -0.024 175.024 174.900 0.248 0.000 0.977 93 G CA -0.021 45.205 45.100 0.209 0.000 0.641 93 G HN 0.617 nan 8.290 nan 0.000 0.533 94 F N 2.021 122.131 119.950 0.268 0.000 2.572 94 F HA 0.417 4.944 4.527 0.000 0.000 0.370 94 F C 1.103 177.028 175.800 0.208 0.000 1.103 94 F CA -0.109 58.049 58.000 0.264 0.000 1.286 94 F CB 0.730 39.955 39.000 0.376 0.000 1.105 94 F HN 0.075 nan 8.300 nan 0.000 0.583 95 Q N 7.235 127.007 119.800 -0.046 0.000 3.004 95 Q HA 0.214 4.554 4.340 0.001 0.000 0.256 95 Q C -0.506 175.734 176.000 0.401 0.000 1.387 95 Q CA 0.350 56.211 55.803 0.097 0.000 0.962 95 Q CB -0.021 28.668 28.738 -0.081 0.000 1.676 95 Q HN 0.593 nan 8.270 nan 0.000 0.568 96 I N 0.351 121.142 120.570 0.369 0.000 2.582 96 I HA 0.307 4.478 4.170 0.001 0.000 0.292 96 I C -0.026 176.060 176.117 -0.051 0.000 1.066 96 I CA -0.484 60.928 61.300 0.186 0.000 1.053 96 I CB 2.015 39.961 38.000 -0.089 0.000 1.241 96 I HN 0.253 nan 8.210 nan 0.000 0.421 97 T N 1.274 115.803 114.554 -0.042 0.000 2.881 97 T HA 0.277 4.628 4.350 0.001 0.000 0.278 97 T C 0.954 175.554 174.700 -0.166 0.000 0.982 97 T CA -0.289 61.759 62.100 -0.086 0.000 0.989 97 T CB 1.528 70.383 68.868 -0.020 0.000 1.058 97 T HN 0.627 nan 8.240 nan 0.000 0.529 98 T N 1.553 116.024 114.554 -0.138 0.000 2.746 98 T HA -0.107 4.243 4.350 0.001 0.000 0.267 98 T C 1.911 176.547 174.700 -0.106 0.000 1.039 98 T CA 1.448 63.469 62.100 -0.131 0.000 1.142 98 T CB -0.497 68.323 68.868 -0.080 0.000 0.866 98 T HN 0.604 nan 8.240 nan 0.000 0.444 99 N N 1.274 119.929 118.700 -0.074 0.000 2.188 99 N HA -0.052 4.689 4.740 0.001 0.000 0.184 99 N C 2.044 177.507 175.510 -0.078 0.000 1.018 99 N CA 0.961 53.975 53.050 -0.060 0.000 0.858 99 N CB -0.349 38.118 38.487 -0.033 0.000 0.989 99 N HN 0.526 nan 8.380 nan 0.000 0.426 100 Q N 0.344 120.094 119.800 -0.082 0.000 2.061 100 Q HA -0.032 4.309 4.340 0.001 0.000 0.204 100 Q C 2.117 177.968 176.000 -0.248 0.000 0.984 100 Q CA 1.009 56.748 55.803 -0.108 0.000 0.846 100 Q CB -0.222 28.495 28.738 -0.034 0.000 0.902 100 Q HN 0.333 nan 8.270 nan 0.000 0.421 101 L N 0.822 121.872 121.223 -0.288 0.000 2.083 101 L HA -0.209 4.132 4.340 0.001 0.000 0.209 101 L C 1.943 178.687 176.870 -0.209 0.000 1.083 101 L CA 0.662 55.308 54.840 -0.324 0.000 0.752 101 L CB -0.421 41.503 42.059 -0.225 0.000 0.899 101 L HN 0.285 nan 8.230 nan 0.000 0.433 102 N N 0.172 118.791 118.700 -0.134 0.000 2.142 102 N HA -0.162 4.578 4.740 0.001 0.000 0.186 102 N C 1.615 177.068 175.510 -0.095 0.000 1.023 102 N CA 1.305 54.305 53.050 -0.082 0.000 0.852 102 N CB -0.499 37.950 38.487 -0.062 0.000 0.998 102 N HN 0.316 nan 8.380 nan 0.000 0.424 103 N N 0.715 119.344 118.700 -0.118 0.000 2.058 103 N HA -0.013 4.727 4.740 0.001 0.000 0.191 103 N C 1.829 177.243 175.510 -0.159 0.000 1.037 103 N CA 0.801 53.784 53.050 -0.113 0.000 0.848 103 N CB -0.258 38.176 38.487 -0.089 0.000 1.021 103 N HN 0.147 nan 8.380 nan 0.000 0.422 104 L N -1.107 119.935 121.223 -0.301 0.000 2.017 104 L HA -0.058 4.282 4.340 0.001 0.000 0.208 104 L C -0.056 176.602 176.870 -0.354 0.000 1.073 104 L CA 0.833 55.388 54.840 -0.476 0.000 0.745 104 L CB -0.139 41.355 42.059 -0.942 0.000 0.894 104 L HN 0.116 nan 8.230 nan 0.000 0.432 105 F N -0.419 119.465 119.950 -0.109 0.000 2.449 105 F HA 0.326 4.853 4.527 0.001 0.000 0.329 105 F C -1.619 174.089 175.800 -0.153 0.000 1.245 105 F CA -3.239 54.676 58.000 -0.142 0.000 1.193 105 F CB -0.332 38.583 39.000 -0.142 0.000 1.425 105 F HN -0.142 nan 8.300 nan 0.000 0.544 106 P HA -0.169 nan 4.420 nan 0.000 0.221 106 P C 0.756 178.010 177.300 -0.077 0.000 1.145 106 P CA 1.347 64.421 63.100 -0.043 0.000 0.795 106 P CB 0.342 32.010 31.700 -0.054 0.000 0.775 107 E N 0.185 120.287 120.200 -0.163 0.000 2.338 107 E HA 0.026 4.376 4.350 0.001 0.000 0.197 107 E C 1.185 177.709 176.600 -0.125 0.000 1.007 107 E CA 0.955 57.191 56.400 -0.274 0.000 0.849 107 E CB -0.444 28.753 29.700 -0.838 0.000 0.774 107 E HN 0.222 nan 8.360 nan 0.000 0.506 108 A N 0.890 123.672 122.820 -0.063 0.000 3.253 108 A HA 0.271 4.592 4.320 0.001 0.000 0.290 108 A C -0.221 177.359 177.584 -0.006 0.000 0.950 108 A CA -0.606 51.419 52.037 -0.019 0.000 0.986 108 A CB 0.052 19.027 19.000 -0.041 0.000 1.104 108 A HN -0.028 nan 8.150 nan 0.000 0.481 109 T N 0.789 115.335 114.554 -0.015 0.000 2.918 109 T HA 0.529 4.880 4.350 0.001 0.000 0.302 109 T C 0.741 175.430 174.700 -0.018 0.000 1.045 109 T CA 1.222 63.311 62.100 -0.019 0.000 1.114 109 T CB 0.927 69.782 68.868 -0.022 0.000 0.965 109 T HN 1.972 nan 8.240 nan 0.000 0.540 110 G N 0.637 109.424 108.800 -0.022 0.000 2.716 110 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 110 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 110 G C 0.797 175.688 174.900 -0.014 0.000 1.337 110 G CA -0.379 44.711 45.100 -0.017 0.000 0.829 110 G HN 1.322 nan 8.290 nan 0.000 0.599 111 V N -0.975 118.935 119.914 -0.006 0.000 2.546 111 V HA -0.160 3.961 4.120 0.001 0.000 0.254 111 V C 2.573 178.674 176.094 0.012 0.000 1.076 111 V CA 2.873 65.180 62.300 0.011 0.000 1.087 111 V CB -0.911 30.924 31.823 0.021 0.000 0.674 111 V HN 1.134 nan 8.190 nan 0.000 0.470 112 S N 1.216 116.915 115.700 -0.001 0.000 2.447 112 S HA -0.059 4.411 4.470 0.001 0.000 0.233 112 S C 1.518 176.102 174.600 -0.026 0.000 1.006 112 S CA 1.458 59.653 58.200 -0.008 0.000 0.957 112 S CB -0.473 62.723 63.200 -0.007 0.000 0.773 112 S HN 0.767 nan 8.310 nan 0.000 0.507 113 N N 1.164 119.843 118.700 -0.035 0.000 2.214 113 N HA 0.152 4.892 4.740 0.001 0.000 0.214 113 N C -0.538 174.903 175.510 -0.116 0.000 1.132 113 N CA 0.139 53.146 53.050 -0.071 0.000 0.856 113 N CB 0.565 39.023 38.487 -0.048 0.000 1.020 113 N HN 0.493 nan 8.380 nan 0.000 0.509 114 Q N 0.664 120.429 119.800 -0.059 0.000 2.339 114 Q HA 0.282 4.622 4.340 0.001 0.000 0.268 114 Q C -0.900 175.139 176.000 0.065 0.000 1.027 114 Q CA -0.265 55.539 55.803 0.001 0.000 0.759 114 Q CB 2.379 31.159 28.738 0.071 0.000 1.244 114 Q HN 0.052 nan 8.270 nan 0.000 0.464 115 Q N 2.371 122.127 119.800 -0.074 0.000 2.347 115 Q HA 0.171 4.511 4.340 0.001 0.000 0.262 115 Q C -0.911 174.891 176.000 -0.330 0.000 0.980 115 Q CA -0.399 55.338 55.803 -0.110 0.000 0.867 115 Q CB 1.212 29.896 28.738 -0.090 0.000 1.242 115 Q HN 0.556 nan 8.270 nan 0.000 0.453 116 E N 4.141 124.028 120.200 -0.521 0.000 2.351 116 E HA 0.051 4.401 4.350 0.001 0.000 0.266 116 E C -0.642 175.727 176.600 -0.384 0.000 1.031 116 E CA -0.116 55.757 56.400 -0.879 0.000 0.911 116 E CB 0.537 29.925 29.700 -0.520 0.000 0.986 116 E HN 0.589 nan 8.360 nan 0.000 0.446 117 L N 3.365 124.364 121.223 -0.373 0.000 2.464 117 L HA 0.121 4.462 4.340 0.001 0.000 0.264 117 L C 1.685 178.489 176.870 -0.110 0.000 1.199 117 L CA 0.218 54.921 54.840 -0.229 0.000 0.818 117 L CB 0.587 42.374 42.059 -0.453 0.000 1.102 117 L HN 0.833 nan 8.230 nan 0.000 0.473 118 G N 0.799 109.621 108.800 0.037 0.000 2.679 118 G HA2 -0.078 3.883 3.960 0.001 0.000 0.212 118 G HA3 -0.078 3.883 3.960 0.001 0.000 0.212 118 G C -0.065 174.992 174.900 0.261 0.000 1.137 118 G CA 0.411 45.605 45.100 0.157 0.000 0.787 118 G HN 0.610 nan 8.290 nan 0.000 0.534 119 Y N -2.560 117.830 120.300 0.151 0.000 2.581 119 Y HA 0.762 5.313 4.550 0.001 0.000 0.345 119 Y C 0.422 176.500 175.900 0.295 0.000 1.036 119 Y CA -2.022 56.192 58.100 0.189 0.000 1.042 119 Y CB 0.663 39.231 38.460 0.179 0.000 1.289 119 Y HN 0.067 nan 8.280 nan 0.000 0.471 120 G N 0.370 109.367 108.800 0.329 0.000 2.557 120 G HA2 0.321 4.281 3.960 0.001 0.000 0.292 120 G HA3 0.321 4.281 3.960 0.001 0.000 0.292 120 G C 0.265 175.117 174.900 -0.081 0.000 1.237 120 G CA -0.418 44.799 45.100 0.195 0.000 0.978 120 G HN 0.862 nan 8.290 nan 0.000 0.498 121 E N -0.672 119.334 120.200 -0.324 0.000 2.482 121 E HA -0.035 4.315 4.350 0.001 0.000 0.196 121 E C 1.053 177.423 176.600 -0.382 0.000 1.047 121 E CA 0.401 56.252 56.400 -0.915 0.000 0.869 121 E CB -0.303 29.250 29.700 -0.246 0.000 0.836 121 E HN 0.289 nan 8.360 nan 0.000 0.520 122 S N -0.228 115.401 115.700 -0.119 0.000 2.601 122 S HA 0.154 4.625 4.470 0.001 0.000 0.271 122 S C 0.734 175.347 174.600 0.023 0.000 1.305 122 S CA -0.733 57.445 58.200 -0.037 0.000 1.022 122 S CB 0.437 63.666 63.200 0.049 0.000 0.940 122 S HN 0.007 nan 8.310 nan 0.000 0.525 123 Y N 2.001 122.359 120.300 0.097 0.000 2.114 123 Y HA 0.016 4.567 4.550 0.001 0.000 0.282 123 Y C -0.694 175.270 175.900 0.107 0.000 1.165 123 Y CA 1.247 59.409 58.100 0.102 0.000 1.148 123 Y CB -2.440 36.103 38.460 0.138 0.000 0.972 123 Y HN 0.565 nan 8.280 nan 0.000 0.504 124 P HA -0.161 nan 4.420 nan 0.000 0.216 124 P C 1.628 179.000 177.300 0.121 0.000 1.150 124 P CA 1.678 64.879 63.100 0.168 0.000 0.837 124 P CB 0.008 31.761 31.700 0.088 0.000 0.786 125 Q N -0.740 119.138 119.800 0.130 0.000 2.046 125 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 125 Q C 2.276 178.353 176.000 0.129 0.000 0.975 125 Q CA 1.288 57.178 55.803 0.145 0.000 0.836 125 Q CB -0.734 28.123 28.738 0.198 0.000 0.896 125 Q HN 0.352 nan 8.270 nan 0.000 0.428 126 I N 0.605 121.288 120.570 0.189 0.000 2.252 126 I HA -0.276 3.894 4.170 0.001 0.000 0.245 126 I C 2.420 178.562 176.117 0.042 0.000 1.102 126 I CA 1.030 62.434 61.300 0.174 0.000 1.385 126 I CB -0.226 37.946 38.000 0.286 0.000 1.064 126 I HN 0.202 nan 8.210 nan 0.000 0.414 127 Q N 0.436 120.286 119.800 0.084 0.000 2.079 127 Q HA -0.234 4.106 4.340 0.001 0.000 0.200 127 Q C 1.972 177.967 176.000 -0.009 0.000 0.974 127 Q CA 1.870 57.696 55.803 0.038 0.000 0.840 127 Q CB -0.271 28.503 28.738 0.060 0.000 0.898 127 Q HN 0.455 nan 8.270 nan 0.000 0.430 128 N N 0.557 119.251 118.700 -0.011 0.000 2.069 128 N HA -0.176 4.564 4.740 0.001 0.000 0.191 128 N C 1.540 176.987 175.510 -0.105 0.000 1.031 128 N CA 1.629 54.656 53.050 -0.038 0.000 0.852 128 N CB -0.160 38.317 38.487 -0.017 0.000 1.018 128 N HN 0.227 nan 8.380 nan 0.000 0.423 129 A N -0.442 122.245 122.820 -0.222 0.000 2.014 129 A HA 0.228 4.548 4.320 0.001 0.000 0.218 129 A C 2.155 179.599 177.584 -0.233 0.000 1.163 129 A CA 1.488 53.301 52.037 -0.374 0.000 0.652 129 A CB -0.762 17.616 19.000 -1.036 0.000 0.808 129 A HN 0.468 nan 8.150 nan 0.000 0.449 130 A N -1.919 120.812 122.820 -0.148 0.000 2.081 130 A HA 0.412 4.733 4.320 0.001 0.000 0.214 130 A C 1.894 179.448 177.584 -0.050 0.000 1.158 130 A CA 1.243 53.236 52.037 -0.073 0.000 0.724 130 A CB -0.703 18.278 19.000 -0.032 0.000 0.826 130 A HN 1.800 nan 8.150 nan 0.000 0.463 131 G N -1.740 107.030 108.800 -0.048 0.000 2.143 131 G HA2 -0.079 3.881 3.960 0.001 0.000 0.248 131 G HA3 -0.079 3.881 3.960 0.001 0.000 0.248 131 G C 0.066 174.952 174.900 -0.023 0.000 0.991 131 G CA 0.518 45.599 45.100 -0.032 0.000 0.689 131 G HN 1.450 nan 8.290 nan 0.000 0.522 132 V N 0.005 119.906 119.914 -0.021 0.000 3.120 132 V HA 0.830 4.951 4.120 0.001 0.000 0.303 132 V C 0.575 176.656 176.094 -0.022 0.000 1.238 132 V CA 0.364 62.651 62.300 -0.021 0.000 1.008 132 V CB 2.310 34.118 31.823 -0.024 0.000 1.064 132 V HN 1.050 nan 8.190 nan 0.000 0.434 133 T N 2.046 116.582 114.554 -0.031 0.000 2.862 133 T HA 0.451 4.801 4.350 0.001 0.000 0.276 133 T C 1.099 175.751 174.700 -0.080 0.000 0.974 133 T CA -0.288 61.783 62.100 -0.047 0.000 0.966 133 T CB 1.063 69.901 68.868 -0.049 0.000 1.072 133 T HN 0.674 nan 8.240 nan 0.000 0.538 134 R N 0.015 120.431 120.500 -0.140 0.000 2.083 134 R HA -0.118 4.222 4.340 0.001 0.000 0.237 134 R C 2.835 179.057 176.300 -0.131 0.000 1.137 134 R CA 1.805 57.795 56.100 -0.183 0.000 0.951 134 R CB -0.357 29.740 30.300 -0.338 0.000 0.851 134 R HN 0.703 nan 8.270 nan 0.000 0.434 135 Q N 0.434 120.162 119.800 -0.120 0.000 2.050 135 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 135 Q C 2.203 178.162 176.000 -0.068 0.000 0.980 135 Q CA 1.695 57.443 55.803 -0.091 0.000 0.840 135 Q CB -0.019 28.669 28.738 -0.085 0.000 0.898 135 Q HN 0.463 nan 8.270 nan 0.000 0.424 136 Q N -0.182 119.582 119.800 -0.060 0.000 2.124 136 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 136 Q C 1.987 177.959 176.000 -0.046 0.000 0.977 136 Q CA 1.371 57.146 55.803 -0.047 0.000 0.850 136 Q CB -0.148 28.567 28.738 -0.038 0.000 0.901 136 Q HN 0.351 nan 8.270 nan 0.000 0.429 137 A N 0.582 123.371 122.820 -0.051 0.000 1.930 137 A HA 0.236 4.556 4.320 0.001 0.000 0.217 137 A C 1.225 178.780 177.584 -0.048 0.000 1.175 137 A CA 1.116 53.126 52.037 -0.045 0.000 0.627 137 A CB -0.897 18.077 19.000 -0.043 0.000 0.815 137 A HN 0.446 nan 8.150 nan 0.000 0.443 138 G N -2.130 106.637 108.800 -0.055 0.000 2.828 138 G HA2 -0.038 3.922 3.960 0.001 0.000 0.463 138 G HA3 -0.038 3.922 3.960 0.001 0.000 0.463 138 G C -0.637 174.232 174.900 -0.052 0.000 1.394 138 G CA -0.151 44.917 45.100 -0.053 0.000 0.862 138 G HN 0.906 nan 8.290 nan 0.000 0.540 139 L N -0.016 121.176 121.223 -0.052 0.000 2.409 139 L HA 0.866 5.206 4.340 0.001 0.000 0.262 139 L C 0.554 177.373 176.870 -0.085 0.000 0.992 139 L CA -0.253 54.554 54.840 -0.054 0.000 0.817 139 L CB 2.331 44.376 42.059 -0.023 0.000 1.350 139 L HN 2.189 nan 8.230 nan 0.000 0.411 140 G N 0.830 109.554 108.800 -0.126 0.000 2.368 140 G HA2 0.205 4.166 3.960 0.001 0.000 0.303 140 G HA3 0.205 4.166 3.960 0.001 0.000 0.303 140 G C -0.050 174.691 174.900 -0.266 0.000 1.590 140 G CA -0.834 44.138 45.100 -0.213 0.000 0.938 140 G HN 0.291 nan 8.290 nan 0.000 0.675 141 I N 0.407 120.725 120.570 -0.419 0.000 2.163 141 I HA -0.126 4.045 4.170 0.001 0.000 0.243 141 I C 2.690 178.657 176.117 -0.250 0.000 1.085 141 I CA 1.618 62.688 61.300 -0.383 0.000 1.347 141 I CB -0.671 37.005 38.000 -0.540 0.000 1.044 141 I HN 0.652 nan 8.210 nan 0.000 0.408 142 K N 0.482 120.728 120.400 -0.258 0.000 2.148 142 K HA -0.149 4.171 4.320 0.001 0.000 0.204 142 K C 2.095 178.628 176.600 -0.113 0.000 1.050 142 K CA 0.966 57.154 56.287 -0.166 0.000 0.942 142 K CB -0.046 32.358 32.500 -0.160 0.000 0.724 142 K HN 0.302 nan 8.250 nan 0.000 0.446 143 K N 0.781 121.112 120.400 -0.114 0.000 2.026 143 K HA -0.165 4.155 4.320 0.001 0.000 0.208 143 K C 2.121 178.697 176.600 -0.039 0.000 1.048 143 K CA 1.048 57.291 56.287 -0.072 0.000 0.929 143 K CB -0.244 32.212 32.500 -0.074 0.000 0.713 143 K HN 0.008 nan 8.250 nan 0.000 0.439 144 L N 1.313 122.508 121.223 -0.047 0.000 1.989 144 L HA -0.195 4.146 4.340 0.001 0.000 0.211 144 L C 2.235 179.135 176.870 0.049 0.000 1.071 144 L CA 2.127 56.975 54.840 0.014 0.000 0.749 144 L CB -0.948 41.100 42.059 -0.018 0.000 0.890 144 L HN 0.166 nan 8.230 nan 0.000 0.431 145 A N -0.822 121.990 122.820 -0.013 0.000 1.892 145 A HA -0.302 4.018 4.320 0.001 0.000 0.218 145 A C 2.258 179.829 177.584 -0.022 0.000 1.188 145 A CA 2.027 54.051 52.037 -0.021 0.000 0.631 145 A CB -0.875 18.094 19.000 -0.052 0.000 0.822 145 A HN 0.601 nan 8.150 nan 0.000 0.447 146 E N 0.725 120.908 120.200 -0.028 0.000 2.031 146 E HA -0.175 4.175 4.350 0.001 0.000 0.193 146 E C 2.295 178.885 176.600 -0.017 0.000 0.994 146 E CA 2.248 58.630 56.400 -0.030 0.000 0.800 146 E CB -0.480 29.199 29.700 -0.035 0.000 0.752 146 E HN 0.659 nan 8.360 nan 0.000 0.447 147 S N -0.208 115.503 115.700 0.019 0.000 2.400 147 S HA -0.240 4.230 4.470 0.001 0.000 0.232 147 S C 2.202 176.813 174.600 0.017 0.000 1.025 147 S CA 1.544 59.776 58.200 0.054 0.000 0.993 147 S CB -0.469 62.806 63.200 0.125 0.000 0.808 147 S HN 0.396 nan 8.310 nan 0.000 0.478 148 M N 2.282 121.878 119.600 -0.007 0.000 2.229 148 M HA -0.105 4.375 4.480 0.001 0.000 0.264 148 M C 2.326 178.474 176.300 -0.254 0.000 1.063 148 M CA 1.866 56.999 55.300 -0.279 0.000 1.114 148 M CB -0.778 31.712 32.600 -0.184 0.000 1.387 148 M HN 0.714 nan 8.290 nan 0.000 0.420 149 T N -1.490 112.983 114.554 -0.135 0.000 2.946 149 T HA -0.122 4.229 4.350 0.001 0.000 0.271 149 T C 1.317 175.947 174.700 -0.117 0.000 1.104 149 T CA 0.931 62.965 62.100 -0.111 0.000 1.114 149 T CB -0.343 68.482 68.868 -0.072 0.000 0.867 149 T HN 0.334 nan 8.240 nan 0.000 0.513 150 K N 1.189 121.512 120.400 -0.129 0.000 2.404 150 K HA 0.287 4.608 4.320 0.001 0.000 0.194 150 K C 1.904 178.415 176.600 -0.148 0.000 1.023 150 K CA 0.592 56.813 56.287 -0.110 0.000 1.094 150 K CB 0.664 33.120 32.500 -0.074 0.000 0.841 150 K HN 0.587 nan 8.250 nan 0.000 0.523 151 V N -3.122 116.652 119.914 -0.234 0.000 3.539 151 V HA 0.206 4.326 4.120 0.001 0.000 0.262 151 V C 0.475 176.460 176.094 -0.181 0.000 1.381 151 V CA -0.227 61.927 62.300 -0.243 0.000 1.060 151 V CB -0.193 31.350 31.823 -0.466 0.000 0.842 151 V HN 0.121 nan 8.190 nan 0.000 0.445 152 N N 1.633 120.213 118.700 -0.199 0.000 2.508 152 N HA 0.406 5.146 4.740 0.001 0.000 0.253 152 N C 1.053 176.491 175.510 -0.119 0.000 1.145 152 N CA 0.703 53.662 53.050 -0.153 0.000 0.973 152 N CB 0.079 38.474 38.487 -0.153 0.000 1.305 152 N HN 0.824 nan 8.380 nan 0.000 0.506 153 G N 1.766 110.492 108.800 -0.123 0.000 2.160 153 G HA2 -0.239 3.722 3.960 0.001 0.000 0.244 153 G HA3 -0.239 3.722 3.960 0.001 0.000 0.244 153 G C -0.065 174.777 174.900 -0.098 0.000 1.022 153 G CA 0.476 45.499 45.100 -0.130 0.000 0.741 153 G HN 0.666 nan 8.290 nan 0.000 0.508 154 V N -3.752 116.112 119.914 -0.083 0.000 3.141 154 V HA 0.983 5.104 4.120 0.001 0.000 0.312 154 V C 0.667 176.733 176.094 -0.046 0.000 1.157 154 V CA -0.805 61.457 62.300 -0.064 0.000 1.041 154 V CB 1.401 33.184 31.823 -0.065 0.000 1.071 154 V HN 1.814 nan 8.190 nan 0.000 0.441 155 A N 1.436 124.235 122.820 -0.035 0.000 2.498 155 A HA 0.445 4.765 4.320 0.001 0.000 0.239 155 A C 0.549 178.120 177.584 -0.022 0.000 1.068 155 A CA -0.172 51.854 52.037 -0.018 0.000 0.766 155 A CB -0.023 18.968 19.000 -0.015 0.000 1.003 155 A HN 1.023 nan 8.150 nan 0.000 0.497 156 R N 2.059 122.553 120.500 -0.010 0.000 2.316 156 R HA 0.380 4.720 4.340 0.001 0.000 0.314 156 R C -1.402 174.880 176.300 -0.031 0.000 1.069 156 R CA -0.022 56.052 56.100 -0.043 0.000 0.959 156 R CB 0.116 30.372 30.300 -0.073 0.000 0.987 156 R HN 0.436 nan 8.270 nan 0.000 0.446 157 V N 5.396 125.289 119.914 -0.036 0.000 2.409 157 V HA 0.067 4.188 4.120 0.001 0.000 0.291 157 V C 1.288 177.378 176.094 -0.006 0.000 1.020 157 V CA -0.604 61.685 62.300 -0.017 0.000 0.848 157 V CB 1.364 33.176 31.823 -0.019 0.000 0.990 157 V HN 0.955 nan 8.190 nan 0.000 0.430 158 E N 4.925 125.136 120.200 0.019 0.000 2.049 158 E HA -0.302 4.049 4.350 0.001 0.000 0.198 158 E C 1.984 178.595 176.600 0.018 0.000 1.007 158 E CA 2.317 58.753 56.400 0.059 0.000 0.809 158 E CB 0.038 29.785 29.700 0.078 0.000 0.749 158 E HN 0.704 nan 8.360 nan 0.000 0.450 159 K N 0.084 120.475 120.400 -0.014 0.000 2.103 159 K HA -0.215 4.105 4.320 0.001 0.000 0.207 159 K C 1.603 178.196 176.600 -0.013 0.000 1.048 159 K CA 2.027 58.295 56.287 -0.031 0.000 0.930 159 K CB -0.048 32.435 32.500 -0.028 0.000 0.716 159 K HN 0.211 nan 8.250 nan 0.000 0.444 160 D N 0.430 120.826 120.400 -0.007 0.000 2.120 160 D HA -0.175 4.465 4.640 0.001 0.000 0.202 160 D C 1.849 178.161 176.300 0.019 0.000 0.972 160 D CA 1.070 55.068 54.000 -0.004 0.000 0.837 160 D CB -0.184 40.600 40.800 -0.026 0.000 0.989 160 D HN 0.488 nan 8.370 nan 0.000 0.469 161 E N 1.319 121.522 120.200 0.006 0.000 2.097 161 E HA -0.204 4.146 4.350 0.001 0.000 0.196 161 E C 1.965 178.628 176.600 0.104 0.000 1.000 161 E CA 1.334 57.737 56.400 0.005 0.000 0.804 161 E CB -0.001 29.694 29.700 -0.009 0.000 0.740 161 E HN 0.130 nan 8.360 nan 0.000 0.454 162 A N 1.093 123.983 122.820 0.117 0.000 1.930 162 A HA -0.115 4.205 4.320 0.001 0.000 0.217 162 A C 2.163 179.797 177.584 0.082 0.000 1.175 162 A CA 1.214 53.329 52.037 0.130 0.000 0.627 162 A CB -0.625 18.334 19.000 -0.069 0.000 0.815 162 A HN 0.398 nan 8.150 nan 0.000 0.443 163 L N -1.123 120.131 121.223 0.052 0.000 2.017 163 L HA -0.116 4.224 4.340 0.001 0.000 0.208 163 L C 2.183 179.089 176.870 0.060 0.000 1.073 163 L CA 2.404 57.269 54.840 0.042 0.000 0.745 163 L CB -0.893 41.182 42.059 0.028 0.000 0.894 163 L HN 0.450 nan 8.230 nan 0.000 0.432 164 F N -0.026 119.888 119.950 -0.060 0.000 2.065 164 F HA -0.268 4.259 4.527 0.000 0.000 0.298 164 F C 2.062 177.831 175.800 -0.052 0.000 1.112 164 F CA 2.161 60.110 58.000 -0.086 0.000 1.212 164 F CB -0.690 38.209 39.000 -0.169 0.000 0.975 164 F HN 0.087 nan 8.300 nan 0.000 0.476 165 L N -0.332 120.690 121.223 -0.335 0.000 2.042 165 L HA -0.230 4.110 4.340 0.001 0.000 0.210 165 L C 2.514 179.326 176.870 -0.096 0.000 1.076 165 L CA 1.216 55.881 54.840 -0.291 0.000 0.749 165 L CB -0.965 41.141 42.059 0.078 0.000 0.893 165 L HN 0.308 nan 8.230 nan 0.000 0.432 166 L N -0.042 121.188 121.223 0.012 0.000 2.042 166 L HA -0.226 4.114 4.340 0.001 0.000 0.210 166 L C 2.290 179.166 176.870 0.009 0.000 1.076 166 L CA 1.831 56.712 54.840 0.068 0.000 0.749 166 L CB -0.268 41.826 42.059 0.057 0.000 0.893 166 L HN 0.091 nan 8.230 nan 0.000 0.432 167 I N -2.333 118.198 120.570 -0.065 0.000 2.233 167 I HA -0.222 3.948 4.170 0.001 0.000 0.243 167 I C 2.423 178.487 176.117 -0.088 0.000 1.093 167 I CA 0.976 62.236 61.300 -0.066 0.000 1.380 167 I CB -0.322 37.643 38.000 -0.058 0.000 1.067 167 I HN 0.078 nan 8.210 nan 0.000 0.413 168 V N 1.108 120.884 119.914 -0.231 0.000 2.407 168 V HA -0.204 3.917 4.120 0.001 0.000 0.248 168 V C 2.572 178.624 176.094 -0.071 0.000 1.055 168 V CA 2.056 64.221 62.300 -0.225 0.000 1.049 168 V CB -0.031 31.448 31.823 -0.573 0.000 0.662 168 V HN 0.426 nan 8.190 nan 0.000 0.455 169 V N -1.335 118.551 119.914 -0.047 0.000 2.469 169 V HA -0.323 3.797 4.120 0.001 0.000 0.251 169 V C 2.118 178.243 176.094 0.052 0.000 1.064 169 V CA 2.389 64.695 62.300 0.011 0.000 1.066 169 V CB -1.046 30.785 31.823 0.014 0.000 0.667 169 V HN 0.663 nan 8.190 nan 0.000 0.461 170 Q N -0.830 119.022 119.800 0.086 0.000 2.123 170 Q HA 0.064 4.404 4.340 0.001 0.000 0.196 170 Q C 2.358 178.431 176.000 0.120 0.000 0.958 170 Q CA 1.386 57.254 55.803 0.108 0.000 0.841 170 Q CB -0.253 28.535 28.738 0.083 0.000 0.915 170 Q HN 0.472 nan 8.270 nan 0.000 0.455 171 M N 0.065 119.730 119.600 0.109 0.000 2.213 171 M HA -0.098 4.382 4.480 0.001 0.000 0.263 171 M C 1.977 178.463 176.300 0.310 0.000 1.062 171 M CA 1.174 56.589 55.300 0.191 0.000 1.105 171 M CB -0.373 32.287 32.600 0.100 0.000 1.385 171 M HN 0.086 nan 8.290 nan 0.000 0.417 172 V N -1.267 118.780 119.914 0.222 0.000 2.602 172 V HA 0.132 4.252 4.120 0.001 0.000 0.235 172 V C 2.453 178.615 176.094 0.114 0.000 1.087 172 V CA 1.499 63.960 62.300 0.267 0.000 1.117 172 V CB -1.104 30.889 31.823 0.284 0.000 0.820 172 V HN 0.409 nan 8.190 nan 0.000 0.490 173 G N -0.180 108.646 108.800 0.042 0.000 2.434 173 G HA2 -0.163 3.798 3.960 0.001 0.000 0.214 173 G HA3 -0.163 3.798 3.960 0.001 0.000 0.214 173 G C 1.394 176.222 174.900 -0.119 0.000 1.202 173 G CA 0.649 45.706 45.100 -0.071 0.000 0.788 173 G HN 0.442 nan 8.290 nan 0.000 0.539 174 E N 1.005 121.193 120.200 -0.020 0.000 2.110 174 E HA -0.086 4.264 4.350 0.001 0.000 0.193 174 E C 2.862 179.523 176.600 0.103 0.000 0.988 174 E CA 1.094 57.529 56.400 0.058 0.000 0.804 174 E CB -0.483 29.312 29.700 0.159 0.000 0.745 174 E HN 0.371 nan 8.360 nan 0.000 0.458 175 A N 1.263 124.148 122.820 0.108 0.000 1.968 175 A HA 0.052 4.372 4.320 0.001 0.000 0.217 175 A C 2.375 179.956 177.584 -0.005 0.000 1.169 175 A CA 1.521 53.634 52.037 0.126 0.000 0.638 175 A CB -0.327 18.808 19.000 0.225 0.000 0.812 175 A HN 0.247 nan 8.150 nan 0.000 0.446 176 A N 0.215 122.983 122.820 -0.088 0.000 1.898 176 A HA -0.124 4.196 4.320 0.001 0.000 0.216 176 A C 2.217 179.643 177.584 -0.264 0.000 1.181 176 A CA 1.402 53.328 52.037 -0.185 0.000 0.620 176 A CB -0.391 18.485 19.000 -0.206 0.000 0.819 176 A HN 0.545 nan 8.150 nan 0.000 0.442 177 R N -2.057 118.193 120.500 -0.416 0.000 2.115 177 R HA 0.054 4.395 4.340 0.001 0.000 0.226 177 R C -0.618 175.211 176.300 -0.785 0.000 1.100 177 R CA 0.702 56.316 56.100 -0.809 0.000 0.980 177 R CB -0.099 29.291 30.300 -1.516 0.000 0.875 177 R HN 0.483 nan 8.270 nan 0.000 0.445 178 F N -0.130 119.758 119.950 -0.103 0.000 2.496 178 F HA 0.285 4.813 4.527 0.001 0.000 0.341 178 F C 0.861 176.698 175.800 0.061 0.000 1.134 178 F CA -0.949 57.065 58.000 0.023 0.000 0.968 178 F CB 1.840 40.892 39.000 0.086 0.000 1.205 178 F HN -0.376 nan 8.300 nan 0.000 0.436 179 K N 1.743 122.258 120.400 0.191 0.000 2.152 179 K HA -0.233 4.088 4.320 0.001 0.000 0.206 179 K C 1.776 178.507 176.600 0.217 0.000 1.048 179 K CA 1.464 57.837 56.287 0.143 0.000 0.933 179 K CB -0.310 32.242 32.500 0.088 0.000 0.721 179 K HN 0.678 nan 8.250 nan 0.000 0.447 180 Y N 0.929 121.347 120.300 0.196 0.000 2.069 180 Y HA -0.310 4.241 4.550 0.001 0.000 0.278 180 Y C 1.639 177.618 175.900 0.132 0.000 1.175 180 Y CA 2.122 60.323 58.100 0.169 0.000 1.134 180 Y CB -0.144 38.433 38.460 0.195 0.000 0.965 180 Y HN 0.019 nan 8.280 nan 0.000 0.498 181 I N -0.240 120.583 120.570 0.422 0.000 2.286 181 I HA -0.240 3.930 4.170 0.001 0.000 0.245 181 I C 2.498 178.752 176.117 0.229 0.000 1.104 181 I CA 1.617 63.098 61.300 0.301 0.000 1.397 181 I CB -0.575 37.594 38.000 0.281 0.000 1.072 181 I HN 0.334 nan 8.210 nan 0.000 0.417 182 E N 1.646 121.977 120.200 0.219 0.000 2.038 182 E HA -0.282 4.069 4.350 0.001 0.000 0.195 182 E C 1.905 178.615 176.600 0.184 0.000 1.000 182 E CA 1.768 58.300 56.400 0.220 0.000 0.803 182 E CB 0.001 29.750 29.700 0.081 0.000 0.750 182 E HN 0.412 nan 8.360 nan 0.000 0.448 183 N N 0.710 119.465 118.700 0.091 0.000 2.104 183 N HA -0.178 4.563 4.740 0.001 0.000 0.190 183 N C 2.008 177.531 175.510 0.021 0.000 1.024 183 N CA 0.976 54.043 53.050 0.029 0.000 0.853 183 N CB -0.417 38.041 38.487 -0.048 0.000 1.008 183 N HN 0.241 nan 8.380 nan 0.000 0.424 184 L N 0.200 121.424 121.223 0.002 0.000 2.046 184 L HA -0.134 4.207 4.340 0.001 0.000 0.208 184 L C 2.125 179.036 176.870 0.068 0.000 1.077 184 L CA 0.756 55.598 54.840 0.003 0.000 0.747 184 L CB -0.289 41.772 42.059 0.004 0.000 0.896 184 L HN -0.004 nan 8.230 nan 0.000 0.432 185 V N -0.019 119.975 119.914 0.134 0.000 2.343 185 V HA -0.315 3.805 4.120 0.001 0.000 0.247 185 V C 2.358 178.609 176.094 0.261 0.000 1.051 185 V CA 1.662 64.058 62.300 0.161 0.000 1.036 185 V CB -0.382 31.562 31.823 0.203 0.000 0.654 185 V HN 0.353 nan 8.190 nan 0.000 0.451 186 L N 0.216 121.598 121.223 0.265 0.000 2.046 186 L HA -0.162 4.179 4.340 0.001 0.000 0.208 186 L C 2.359 179.321 176.870 0.154 0.000 1.077 186 L CA 1.484 56.454 54.840 0.216 0.000 0.747 186 L CB -0.716 41.404 42.059 0.101 0.000 0.896 186 L HN 0.401 nan 8.230 nan 0.000 0.432 187 N N 0.132 118.888 118.700 0.093 0.000 2.453 187 N HA -0.114 4.627 4.740 0.001 0.000 0.183 187 N C 0.720 176.270 175.510 0.067 0.000 1.041 187 N CA 0.848 53.930 53.050 0.053 0.000 0.900 187 N CB -0.175 38.317 38.487 0.008 0.000 0.961 187 N HN 0.378 nan 8.380 nan 0.000 0.443 188 N N -0.492 118.264 118.700 0.093 0.000 2.416 188 N HA 0.086 4.826 4.740 0.001 0.000 0.267 188 N C 0.258 175.809 175.510 0.070 0.000 1.294 188 N CA -0.194 52.891 53.050 0.058 0.000 0.891 188 N CB 0.188 38.683 38.487 0.013 0.000 1.238 188 N HN 0.080 nan 8.380 nan 0.000 0.508 189 F N 1.777 121.712 119.950 -0.024 0.000 2.163 189 F HA -0.002 4.525 4.527 0.001 0.000 0.297 189 F C 1.389 177.169 175.800 -0.032 0.000 1.094 189 F CA 1.265 59.245 58.000 -0.033 0.000 1.290 189 F CB 0.488 39.480 39.000 -0.013 0.000 1.017 189 F HN -0.043 nan 8.300 nan 0.000 0.483 190 D N -0.417 120.078 120.400 0.159 0.000 2.340 190 D HA 0.039 4.679 4.640 0.001 0.000 0.217 190 D C 0.775 177.083 176.300 0.012 0.000 1.081 190 D CA 0.489 54.542 54.000 0.089 0.000 0.842 190 D CB -0.369 40.502 40.800 0.119 0.000 0.934 190 D HN 0.243 nan 8.370 nan 0.000 0.511 191 T N -2.739 111.808 114.554 -0.012 0.000 2.918 191 T HA 0.539 4.889 4.350 0.001 0.000 0.283 191 T C 1.374 176.043 174.700 -0.053 0.000 1.001 191 T CA -0.472 61.613 62.100 -0.025 0.000 1.041 191 T CB 2.295 71.152 68.868 -0.019 0.000 1.028 191 T HN -0.106 nan 8.240 nan 0.000 0.511 192 A N 0.978 123.772 122.820 -0.044 0.000 1.929 192 A HA 0.086 4.407 4.320 0.001 0.000 0.216 192 A C 2.284 179.832 177.584 -0.060 0.000 1.176 192 A CA 1.286 53.292 52.037 -0.052 0.000 0.628 192 A CB -0.653 18.324 19.000 -0.039 0.000 0.816 192 A HN 0.924 nan 8.150 nan 0.000 0.444 193 K N -0.853 119.516 120.400 -0.052 0.000 2.211 193 K HA 0.058 4.379 4.320 0.001 0.000 0.201 193 K C 0.354 176.917 176.600 -0.062 0.000 1.052 193 K CA 0.853 57.109 56.287 -0.051 0.000 0.973 193 K CB 0.002 32.478 32.500 -0.039 0.000 0.766 193 K HN 0.564 nan 8.250 nan 0.000 0.466 194 E N -0.902 119.258 120.200 -0.066 0.000 3.303 194 E HA -0.251 4.099 4.350 0.001 0.000 0.309 194 E C -0.728 175.840 176.600 -0.053 0.000 1.470 194 E CA 1.295 57.650 56.400 -0.075 0.000 1.869 194 E CB -0.789 28.838 29.700 -0.122 0.000 1.914 194 E HN -0.016 nan 8.360 nan 0.000 0.498 195 V N 1.720 121.602 119.914 -0.053 0.000 2.356 195 V HA 0.317 4.437 4.120 0.001 0.000 0.258 195 V C -0.018 176.050 176.094 -0.042 0.000 1.065 195 V CA 0.476 62.754 62.300 -0.038 0.000 0.935 195 V CB 0.337 32.145 31.823 -0.024 0.000 1.061 195 V HN 0.402 nan 8.190 nan 0.000 0.484 196 E N 6.142 126.318 120.200 -0.040 0.000 2.307 196 E HA 0.469 4.819 4.350 0.001 0.000 0.280 196 E C -2.699 173.879 176.600 -0.038 0.000 0.900 196 E CA -1.284 55.092 56.400 -0.041 0.000 0.790 196 E CB 2.852 32.527 29.700 -0.042 0.000 1.261 196 E HN 0.525 nan 8.360 nan 0.000 0.405 197 P HA 0.184 nan 4.420 nan 0.000 0.277 197 P C -0.398 176.874 177.300 -0.045 0.000 1.271 197 P CA -0.563 62.510 63.100 -0.044 0.000 0.795 197 P CB 0.665 32.337 31.700 -0.046 0.000 1.101 198 V N 1.766 121.648 119.914 -0.052 0.000 2.529 198 V HA 0.068 4.189 4.120 0.001 0.000 0.292 198 V C -1.884 174.177 176.094 -0.054 0.000 1.028 198 V CA -0.958 61.312 62.300 -0.050 0.000 1.074 198 V CB -0.531 31.252 31.823 -0.067 0.000 0.958 198 V HN 0.573 nan 8.190 nan 0.000 0.481 199 P HA 0.056 nan 4.420 nan 0.000 0.268 199 P C 0.495 177.748 177.300 -0.078 0.000 1.208 199 P CA -0.047 63.020 63.100 -0.054 0.000 0.777 199 P CB 0.550 32.231 31.700 -0.031 0.000 0.875 200 D N 1.628 121.971 120.400 -0.095 0.000 2.116 200 D HA -0.172 4.468 4.640 0.001 0.000 0.193 200 D C 1.855 178.075 176.300 -0.133 0.000 0.998 200 D CA 1.559 55.495 54.000 -0.107 0.000 0.836 200 D CB -0.214 40.526 40.800 -0.099 0.000 0.951 200 D HN 0.374 nan 8.370 nan 0.000 0.449 201 R N 0.155 120.537 120.500 -0.197 0.000 2.105 201 R HA -0.092 4.248 4.340 0.001 0.000 0.239 201 R C 2.386 178.531 176.300 -0.258 0.000 1.135 201 R CA 0.596 56.507 56.100 -0.315 0.000 0.967 201 R CB -0.309 29.595 30.300 -0.661 0.000 0.861 201 R HN 0.091 nan 8.270 nan 0.000 0.442 202 V N 1.329 121.145 119.914 -0.164 0.000 2.261 202 V HA -0.265 3.855 4.120 0.001 0.000 0.246 202 V C 2.264 178.259 176.094 -0.165 0.000 1.047 202 V CA 1.592 63.806 62.300 -0.143 0.000 1.015 202 V CB -0.379 31.440 31.823 -0.007 0.000 0.642 202 V HN 0.264 nan 8.190 nan 0.000 0.446 203 I N -0.256 120.230 120.570 -0.140 0.000 2.208 203 I HA -0.257 3.914 4.170 0.001 0.000 0.245 203 I C 2.378 178.414 176.117 -0.134 0.000 1.097 203 I CA 1.947 63.153 61.300 -0.156 0.000 1.363 203 I CB -1.055 36.841 38.000 -0.174 0.000 1.051 203 I HN 0.283 nan 8.210 nan 0.000 0.413 204 I N 0.428 120.937 120.570 -0.103 0.000 2.179 204 I HA -0.312 3.859 4.170 0.001 0.000 0.242 204 I C 2.667 178.747 176.117 -0.063 0.000 1.088 204 I CA 1.309 62.585 61.300 -0.041 0.000 1.357 204 I CB -0.297 37.745 38.000 0.071 0.000 1.051 204 I HN 0.161 nan 8.210 nan 0.000 0.409 205 L N 0.339 121.456 121.223 -0.177 0.000 2.042 205 L HA -0.241 4.099 4.340 0.001 0.000 0.210 205 L C 2.533 179.204 176.870 -0.332 0.000 1.076 205 L CA 1.594 56.169 54.840 -0.443 0.000 0.749 205 L CB -0.637 40.845 42.059 -0.962 0.000 0.893 205 L HN 0.299 nan 8.230 nan 0.000 0.432 206 E N 0.164 120.254 120.200 -0.184 0.000 2.171 206 E HA -0.238 4.113 4.350 0.001 0.000 0.197 206 E C 1.190 177.941 176.600 0.252 0.000 0.997 206 E CA 1.511 57.978 56.400 0.112 0.000 0.810 206 E CB -0.220 29.556 29.700 0.127 0.000 0.738 206 E HN 0.597 nan 8.360 nan 0.000 0.467 207 N N 0.191 118.986 118.700 0.157 0.000 2.268 207 N HA 0.065 4.805 4.740 0.001 0.000 0.204 207 N C 0.108 175.741 175.510 0.206 0.000 1.124 207 N CA -0.020 53.150 53.050 0.200 0.000 0.838 207 N CB 0.542 39.098 38.487 0.116 0.000 0.994 207 N HN 0.035 nan 8.380 nan 0.000 0.489 208 N N -0.891 117.954 118.700 0.242 0.000 2.377 208 N HA 0.009 4.750 4.740 0.001 0.000 0.259 208 N C 0.088 175.848 175.510 0.417 0.000 1.332 208 N CA -0.183 53.009 53.050 0.236 0.000 0.877 208 N CB 0.294 38.844 38.487 0.104 0.000 1.299 208 N HN 0.289 nan 8.380 nan 0.000 0.501 209 W N 2.196 123.711 121.300 0.359 0.000 2.354 209 W HA 0.014 4.674 4.660 0.000 0.000 0.315 209 W C 2.071 178.719 176.519 0.215 0.000 1.206 209 W CA 2.041 59.602 57.345 0.360 0.000 1.290 209 W CB -0.660 28.963 29.460 0.272 0.000 1.152 209 W HN 0.080 nan 8.180 nan 0.000 0.489 210 G N 1.177 110.039 108.800 0.102 0.000 2.459 210 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 210 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 210 G C 1.544 176.400 174.900 -0.073 0.000 1.183 210 G CA 1.129 46.166 45.100 -0.105 0.000 0.776 210 G HN 0.292 nan 8.290 nan 0.000 0.552 211 L N 0.272 121.499 121.223 0.007 0.000 1.990 211 L HA -0.025 4.315 4.340 0.001 0.000 0.213 211 L C 2.897 179.733 176.870 -0.056 0.000 1.072 211 L CA 1.706 56.526 54.840 -0.033 0.000 0.755 211 L CB -0.697 41.353 42.059 -0.015 0.000 0.889 211 L HN 0.253 nan 8.230 nan 0.000 0.432 212 L N -0.819 120.428 121.223 0.040 0.000 2.093 212 L HA -0.183 4.157 4.340 0.001 0.000 0.208 212 L C 2.580 179.548 176.870 0.164 0.000 1.085 212 L CA 1.034 55.937 54.840 0.105 0.000 0.755 212 L CB -0.399 41.844 42.059 0.305 0.000 0.904 212 L HN 0.214 nan 8.230 nan 0.000 0.435 213 S N -0.390 115.366 115.700 0.092 0.000 2.356 213 S HA -0.154 4.317 4.470 0.001 0.000 0.223 213 S C 2.053 176.505 174.600 -0.246 0.000 1.032 213 S CA 1.129 59.334 58.200 0.009 0.000 1.005 213 S CB -0.198 62.930 63.200 -0.119 0.000 0.867 213 S HN 0.357 nan 8.310 nan 0.000 0.449 214 R N 1.160 121.530 120.500 -0.216 0.000 2.073 214 R HA -0.014 4.326 4.340 0.001 0.000 0.234 214 R C 2.583 178.748 176.300 -0.226 0.000 1.134 214 R CA 1.310 57.257 56.100 -0.255 0.000 0.952 214 R CB -0.526 29.665 30.300 -0.182 0.000 0.850 214 R HN 0.409 nan 8.270 nan 0.000 0.433 215 A N 1.102 123.829 122.820 -0.156 0.000 1.972 215 A HA -0.082 4.238 4.320 0.001 0.000 0.219 215 A C 2.323 179.975 177.584 0.114 0.000 1.169 215 A CA 1.571 53.550 52.037 -0.098 0.000 0.635 215 A CB -0.488 18.294 19.000 -0.363 0.000 0.810 215 A HN 0.408 nan 8.150 nan 0.000 0.446 216 A N 0.188 123.039 122.820 0.051 0.000 1.873 216 A HA -0.165 4.156 4.320 0.001 0.000 0.215 216 A C 2.085 179.504 177.584 -0.276 0.000 1.186 216 A CA 2.031 54.019 52.037 -0.082 0.000 0.616 216 A CB -0.522 18.148 19.000 -0.549 0.000 0.823 216 A HN 0.550 nan 8.150 nan 0.000 0.442 217 K N -0.196 119.858 120.400 -0.576 0.000 2.127 217 K HA -0.190 4.131 4.320 0.001 0.000 0.208 217 K C 1.577 178.002 176.600 -0.291 0.000 1.047 217 K CA 2.124 58.000 56.287 -0.685 0.000 0.927 217 K CB -0.301 31.633 32.500 -0.944 0.000 0.716 217 K HN 0.618 nan 8.250 nan 0.000 0.450 218 T N -2.533 111.910 114.554 -0.186 0.000 3.086 218 T HA 0.420 4.771 4.350 0.001 0.000 0.250 218 T C 0.456 175.140 174.700 -0.026 0.000 1.074 218 T CA -0.156 61.889 62.100 -0.092 0.000 0.988 218 T CB 0.347 69.168 68.868 -0.079 0.000 0.988 218 T HN 0.248 nan 8.240 nan 0.000 0.530 219 A N 1.804 124.618 122.820 -0.009 0.000 2.406 219 A HA 0.534 4.855 4.320 0.001 0.000 0.243 219 A C -0.072 177.493 177.584 -0.032 0.000 1.082 219 A CA -0.635 51.399 52.037 -0.005 0.000 0.786 219 A CB -0.113 18.840 19.000 -0.078 0.000 1.029 219 A HN 0.613 nan 8.150 nan 0.000 0.495 220 N N 2.037 120.715 118.700 -0.037 0.000 2.518 220 N HA 0.303 5.044 4.740 0.001 0.000 0.254 220 N C -0.963 174.522 175.510 -0.042 0.000 0.979 220 N CA -0.626 52.405 53.050 -0.030 0.000 0.930 220 N CB 0.778 39.254 38.487 -0.018 0.000 1.152 220 N HN 0.567 nan 8.380 nan 0.000 0.505 221 N N 2.170 120.849 118.700 -0.034 0.000 2.705 221 N HA -0.234 4.507 4.740 0.001 0.000 0.255 221 N C 0.987 176.462 175.510 -0.058 0.000 1.008 221 N CA 1.414 54.443 53.050 -0.035 0.000 0.742 221 N CB -1.047 37.425 38.487 -0.026 0.000 0.906 221 N HN 1.063 nan 8.380 nan 0.000 0.541 222 G N -2.802 105.947 108.800 -0.086 0.000 2.268 222 G HA2 -0.333 3.627 3.960 0.001 0.000 0.240 222 G HA3 -0.333 3.627 3.960 0.001 0.000 0.240 222 G C 0.009 174.737 174.900 -0.286 0.000 1.010 222 G CA 0.198 45.210 45.100 -0.147 0.000 0.618 222 G HN 0.490 nan 8.290 nan 0.000 0.516 223 V N 2.951 122.741 119.914 -0.206 0.000 2.385 223 V HA 0.576 4.696 4.120 0.001 0.000 0.269 223 V C 0.640 176.636 176.094 -0.162 0.000 1.043 223 V CA -0.863 61.316 62.300 -0.201 0.000 0.906 223 V CB 0.518 32.296 31.823 -0.075 0.000 0.995 223 V HN 0.221 nan 8.190 nan 0.000 0.467 224 F N 2.913 122.855 119.950 -0.013 0.000 2.608 224 F HA 0.041 4.568 4.527 0.001 0.000 0.380 224 F C 1.627 177.408 175.800 -0.031 0.000 1.083 224 F CA 0.225 58.207 58.000 -0.030 0.000 1.266 224 F CB 0.185 39.163 39.000 -0.036 0.000 1.076 224 F HN 0.578 nan 8.300 nan 0.000 0.574 225 Q N 1.162 121.060 119.800 0.164 0.000 2.096 225 Q HA -0.166 4.175 4.340 0.001 0.000 0.208 225 Q C 0.043 176.080 176.000 0.062 0.000 0.993 225 Q CA 2.045 57.891 55.803 0.072 0.000 0.862 225 Q CB 0.068 28.826 28.738 0.034 0.000 0.915 225 Q HN 0.756 nan 8.270 nan 0.000 0.416 226 T N 1.563 116.154 114.554 0.060 0.000 2.841 226 T HA 0.457 4.807 4.350 0.001 0.000 0.283 226 T C -2.615 172.105 174.700 0.032 0.000 1.000 226 T CA -1.590 60.527 62.100 0.027 0.000 0.977 226 T CB 1.722 70.582 68.868 -0.014 0.000 0.979 226 T HN -0.010 nan 8.240 nan 0.000 0.446 227 P HA 0.182 nan 4.420 nan 0.000 0.265 227 P C -0.824 176.437 177.300 -0.066 0.000 1.187 227 P CA -0.150 62.967 63.100 0.029 0.000 0.766 227 P CB 0.387 32.105 31.700 0.030 0.000 0.820 228 L N 2.186 123.327 121.223 -0.138 0.000 2.317 228 L HA 0.461 4.801 4.340 0.001 0.000 0.281 228 L C -0.231 176.553 176.870 -0.144 0.000 1.024 228 L CA -1.048 53.663 54.840 -0.214 0.000 0.810 228 L CB 1.709 43.519 42.059 -0.416 0.000 1.240 228 L HN 0.034 nan 8.230 nan 0.000 0.427 229 V N 4.734 124.587 119.914 -0.102 0.000 2.275 229 V HA 0.324 4.444 4.120 0.001 0.000 0.272 229 V C 0.115 176.179 176.094 -0.049 0.000 1.028 229 V CA -0.355 61.913 62.300 -0.053 0.000 0.810 229 V CB 0.996 32.808 31.823 -0.017 0.000 1.043 229 V HN 0.499 nan 8.190 nan 0.000 0.453 230 L N 5.303 126.493 121.223 -0.055 0.000 2.305 230 L HA 0.730 5.070 4.340 0.001 0.000 0.281 230 L C 0.580 177.471 176.870 0.035 0.000 1.085 230 L CA 0.081 54.900 54.840 -0.035 0.000 0.813 230 L CB 1.421 43.427 42.059 -0.088 0.000 1.157 230 L HN 0.738 nan 8.230 nan 0.000 0.436 231 T N -0.878 113.692 114.554 0.027 0.000 2.864 231 T HA 0.627 4.978 4.350 0.001 0.000 0.299 231 T C -0.686 174.025 174.700 0.018 0.000 1.166 231 T CA -0.845 61.274 62.100 0.031 0.000 1.007 231 T CB 2.033 70.922 68.868 0.034 0.000 1.219 231 T HN 0.439 nan 8.240 nan 0.000 0.506 232 S N -0.191 115.498 115.700 -0.019 0.000 2.548 232 S HA 0.407 4.878 4.470 0.001 0.000 0.276 232 S C 0.564 175.094 174.600 -0.116 0.000 1.129 232 S CA -0.776 57.366 58.200 -0.097 0.000 0.931 232 S CB 0.810 63.878 63.200 -0.220 0.000 1.068 232 S HN 0.940 nan 8.310 nan 0.000 0.480 233 Y N 2.798 123.122 120.300 0.039 0.000 2.298 233 Y HA 0.040 4.591 4.550 0.001 0.000 0.287 233 Y C 1.810 177.724 175.900 0.023 0.000 1.164 233 Y CA 1.449 59.568 58.100 0.032 0.000 1.229 233 Y CB -0.753 37.730 38.460 0.040 0.000 0.977 233 Y HN 0.604 nan 8.280 nan 0.000 0.538 234 A N 0.940 123.358 122.820 -0.670 0.000 2.208 234 A HA 0.286 4.607 4.320 0.001 0.000 0.209 234 A C 0.685 178.156 177.584 -0.188 0.000 1.161 234 A CA 0.689 52.486 52.037 -0.400 0.000 0.782 234 A CB -0.686 17.963 19.000 -0.586 0.000 0.816 234 A HN 0.560 nan 8.150 nan 0.000 0.477 235 V N -1.923 117.902 119.914 -0.149 0.000 2.467 235 V HA 0.345 4.466 4.120 0.001 0.000 0.260 235 V C -3.105 172.969 176.094 -0.035 0.000 0.963 235 V CA -2.373 59.879 62.300 -0.079 0.000 0.856 235 V CB 0.538 32.311 31.823 -0.084 0.000 1.087 235 V HN 0.156 nan 8.190 nan 0.000 0.467 236 P HA 0.276 nan 4.420 nan 0.000 0.268 236 P C 1.165 178.471 177.300 0.010 0.000 1.205 236 P CA 1.701 64.811 63.100 0.016 0.000 0.771 236 P CB 1.273 32.991 31.700 0.030 0.000 0.858 237 G N 1.070 109.880 108.800 0.017 0.000 2.184 237 G HA2 -0.206 3.755 3.960 0.001 0.000 0.264 237 G HA3 -0.206 3.755 3.960 0.001 0.000 0.264 237 G C -0.032 174.876 174.900 0.013 0.000 0.975 237 G CA 0.087 45.196 45.100 0.014 0.000 0.642 237 G HN 0.563 nan 8.290 nan 0.000 0.536 238 V N 0.563 120.483 119.914 0.010 0.000 2.472 238 V HA 0.626 4.746 4.120 0.001 0.000 0.290 238 V C 0.165 176.282 176.094 0.037 0.000 1.037 238 V CA -0.547 61.761 62.300 0.014 0.000 0.908 238 V CB 1.755 33.574 31.823 -0.006 0.000 0.985 238 V HN 0.362 nan 8.190 nan 0.000 0.454 239 E N 2.949 123.185 120.200 0.060 0.000 2.222 239 E HA 0.328 4.679 4.350 0.001 0.000 0.267 239 E C -1.693 175.021 176.600 0.189 0.000 0.884 239 E CA -0.635 55.823 56.400 0.098 0.000 0.764 239 E CB 2.328 32.073 29.700 0.075 0.000 1.169 239 E HN 0.635 nan 8.360 nan 0.000 0.413 240 W N 4.640 125.925 121.300 -0.025 0.000 2.362 240 W HA 0.340 5.001 4.660 0.001 0.000 0.316 240 W C -0.916 175.599 176.519 -0.006 0.000 1.024 240 W CA -1.209 56.125 57.345 -0.018 0.000 1.270 240 W CB 0.716 30.151 29.460 -0.041 0.000 1.273 240 W HN 0.376 nan 8.180 nan 0.000 0.424 241 R N 5.319 125.945 120.500 0.210 0.000 2.265 241 R HA 0.569 4.910 4.340 0.001 0.000 0.319 241 R C -0.926 175.334 176.300 -0.067 0.000 1.006 241 R CA -0.315 55.797 56.100 0.020 0.000 0.880 241 R CB 0.992 31.334 30.300 0.071 0.000 1.077 241 R HN 0.363 nan 8.270 nan 0.000 0.454 242 V N 1.011 120.830 119.914 -0.158 0.000 2.789 242 V HA 0.492 4.613 4.120 0.001 0.000 0.311 242 V C 0.372 176.537 176.094 0.118 0.000 1.073 242 V CA -0.441 61.804 62.300 -0.091 0.000 0.921 242 V CB 1.807 33.468 31.823 -0.271 0.000 1.009 242 V HN 0.921 nan 8.190 nan 0.000 0.426 243 T N -0.870 113.792 114.554 0.181 0.000 2.969 243 T HA 0.286 4.637 4.350 0.001 0.000 0.250 243 T C 0.746 175.529 174.700 0.138 0.000 1.021 243 T CA 0.734 62.965 62.100 0.218 0.000 1.003 243 T CB 0.084 69.012 68.868 0.101 0.000 1.040 243 T HN 1.336 nan 8.240 nan 0.000 0.492 244 T N -0.924 113.626 114.554 -0.007 0.000 2.900 244 T HA 0.594 4.945 4.350 0.001 0.000 0.295 244 T C 1.088 175.543 174.700 -0.409 0.000 1.044 244 T CA -0.545 61.350 62.100 -0.341 0.000 0.995 244 T CB 1.936 70.719 68.868 -0.141 0.000 1.072 244 T HN -0.181 nan 8.240 nan 0.000 0.473 245 V N 2.216 121.750 119.914 -0.633 0.000 2.332 245 V HA -0.150 3.971 4.120 0.001 0.000 0.248 245 V C 3.159 179.283 176.094 0.049 0.000 1.055 245 V CA 2.553 64.739 62.300 -0.190 0.000 1.038 245 V CB -1.525 30.263 31.823 -0.057 0.000 0.651 245 V HN 1.092 nan 8.190 nan 0.000 0.450 246 A N -0.197 122.631 122.820 0.013 0.000 1.948 246 A HA -0.306 4.014 4.320 0.001 0.000 0.220 246 A C 2.129 179.800 177.584 0.145 0.000 1.177 246 A CA 2.159 54.241 52.037 0.076 0.000 0.636 246 A CB -0.530 18.497 19.000 0.045 0.000 0.815 246 A HN 0.673 nan 8.150 nan 0.000 0.449 247 E N -0.453 119.835 120.200 0.146 0.000 2.268 247 E HA -0.095 4.255 4.350 0.001 0.000 0.195 247 E C 1.678 178.479 176.600 0.334 0.000 0.995 247 E CA 1.327 57.872 56.400 0.241 0.000 0.836 247 E CB -0.201 29.616 29.700 0.195 0.000 0.763 247 E HN 0.696 nan 8.360 nan 0.000 0.491 248 V N -2.081 117.976 119.914 0.239 0.000 3.660 248 V HA 0.082 4.202 4.120 0.001 0.000 0.276 248 V C 0.030 176.380 176.094 0.427 0.000 1.317 248 V CA -0.178 62.279 62.300 0.262 0.000 1.097 248 V CB -0.393 31.502 31.823 0.119 0.000 0.863 248 V HN 0.132 nan 8.190 nan 0.000 0.438 249 E N 1.375 121.788 120.200 0.355 0.000 2.252 249 E HA -0.174 4.176 4.350 0.001 0.000 0.199 249 E C -0.272 176.508 176.600 0.299 0.000 1.352 249 E CA 0.154 56.742 56.400 0.314 0.000 0.682 249 E CB -1.233 28.692 29.700 0.375 0.000 1.142 249 E HN 0.506 nan 8.360 nan 0.000 0.367 250 I N 0.758 121.422 120.570 0.157 0.000 2.683 250 I HA -0.024 4.147 4.170 0.001 0.000 0.286 250 I C 1.904 177.948 176.117 -0.122 0.000 1.175 250 I CA 1.181 62.444 61.300 -0.062 0.000 1.429 250 I CB 0.620 38.325 38.000 -0.492 0.000 1.371 250 I HN 0.444 nan 8.210 nan 0.000 0.569 251 G N 7.007 115.708 108.800 -0.165 0.000 2.447 251 G HA2 0.135 4.095 3.960 0.001 0.000 0.211 251 G HA3 0.135 4.095 3.960 0.001 0.000 0.211 251 G C 0.485 175.265 174.900 -0.200 0.000 1.184 251 G CA 0.254 45.261 45.100 -0.155 0.000 0.813 251 G HN 0.516 nan 8.290 nan 0.000 0.540 252 I N -0.691 119.739 120.570 -0.233 0.000 2.775 252 I HA 0.477 4.647 4.170 0.001 0.000 0.295 252 I C -1.404 174.728 176.117 0.026 0.000 1.287 252 I CA -1.198 60.023 61.300 -0.133 0.000 1.029 252 I CB 2.298 40.276 38.000 -0.036 0.000 1.282 252 I HN -0.063 nan 8.210 nan 0.000 0.426 253 F N 6.217 126.264 119.950 0.162 0.000 2.399 253 F HA 0.316 4.843 4.527 0.000 0.000 0.342 253 F C 0.242 176.058 175.800 0.027 0.000 1.106 253 F CA -0.245 57.829 58.000 0.124 0.000 1.196 253 F CB 0.917 39.968 39.000 0.085 0.000 1.163 253 F HN 0.264 nan 8.300 nan 0.000 0.547 254 L N 3.167 124.245 121.223 -0.243 0.000 2.514 254 L HA 0.023 4.364 4.340 0.001 0.000 0.280 254 L C 0.146 176.976 176.870 -0.066 0.000 1.223 254 L CA 0.231 54.765 54.840 -0.510 0.000 0.864 254 L CB 0.037 41.387 42.059 -1.181 0.000 1.118 254 L HN 0.670 nan 8.230 nan 0.000 0.494 255 N N 2.454 121.141 118.700 -0.022 0.000 2.411 255 N HA 0.288 5.029 4.740 0.001 0.000 0.259 255 N C 0.410 175.935 175.510 0.026 0.000 1.103 255 N CA -0.072 53.018 53.050 0.068 0.000 0.954 255 N CB 0.744 39.251 38.487 0.033 0.000 1.085 255 N HN 0.541 nan 8.380 nan 0.000 0.485 256 V N -0.958 118.997 119.914 0.069 0.000 3.319 256 V HA 0.343 4.464 4.120 0.001 0.000 0.317 256 V C -0.017 176.040 176.094 -0.062 0.000 1.411 256 V CA -0.399 61.862 62.300 -0.066 0.000 1.112 256 V CB -0.397 31.315 31.823 -0.184 0.000 1.031 256 V HN 0.445 nan 8.190 nan 0.000 0.448 257 D N 0.000 120.406 120.400 0.010 0.000 6.856 257 D HA 0.000 4.640 4.640 0.001 0.000 0.175 257 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 257 D CB 0.000 40.824 40.800 0.039 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683