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 3imz_1_C DATA FIRST_RESID 4 DATA SEQUENCE HKLLVTPPKA LLKPLSIPNQ LLLGPGPSNL PPRIMAAGGL QMIGSMSKDM DATA SEQUENCE YQIMDEIKEG IQYVFQTRNP LTLVISGSGH CALEAALVNV LEPGDSFLVG DATA SEQUENCE ANGIWGQRAV DIGERIGARV HPMTKDPGGH YTLQEVEEGL AQHKPVLLFL DATA SEQUENCE THGESSTGVL QPLDGFGELC HRYKCLLLVD SVASLGGTPL YMDRQGIDIL DATA SEQUENCE YSGSQKALNA PPGTSLISFS DKAKKKMYSR KTKPFSFYLD IKWLANFWGC DATA SEQUENCE DDQPRMYHHT IPVISLYSLR ESLALIAEQG LENSWRQHRE AAAYLHGRLQ DATA SEQUENCE ALGLQLFVKD PALRLPTVTT VAVPAGYDWR DIVSYVIDHF DIEIMGGLGP DATA SEQUENCE STGKVLRIGL LGCNATRENV DRVTEALRAA LQHCPKKKL 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.327 175.328 -0.002 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 4 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 5 K N 1.977 122.384 120.400 0.011 0.000 2.382 5 K HA 0.387 4.928 4.320 0.368 0.000 0.275 5 K C 0.182 176.748 176.600 -0.056 0.000 1.009 5 K CA -0.043 56.221 56.287 -0.037 0.000 0.970 5 K CB -0.052 32.445 32.500 -0.006 0.000 0.934 5 K HN 0.222 nan 8.250 nan 0.000 0.479 6 L N 2.842 124.023 121.223 -0.069 0.000 2.426 6 L HA 0.149 4.710 4.340 0.368 0.000 0.271 6 L C 2.033 178.883 176.870 -0.033 0.000 1.169 6 L CA -0.257 54.548 54.840 -0.058 0.000 0.836 6 L CB 0.724 42.747 42.059 -0.061 0.000 1.112 6 L HN 0.785 nan 8.230 nan 0.000 0.465 7 L N 2.904 124.112 121.223 -0.026 0.000 2.017 7 L HA -0.034 4.527 4.340 0.368 0.000 0.208 7 L C 0.406 177.267 176.870 -0.016 0.000 1.073 7 L CA 1.226 56.056 54.840 -0.017 0.000 0.745 7 L CB 0.354 42.404 42.059 -0.014 0.000 0.894 7 L HN 0.361 nan 8.230 nan 0.000 0.432 8 V N 0.125 120.029 119.914 -0.018 0.000 2.398 8 V HA 0.228 4.569 4.120 0.368 0.000 0.286 8 V C 0.212 176.296 176.094 -0.017 0.000 1.026 8 V CA -0.682 61.609 62.300 -0.015 0.000 0.868 8 V CB 1.254 33.069 31.823 -0.014 0.000 0.982 8 V HN 0.363 nan 8.190 nan 0.000 0.443 9 T N 3.244 117.789 114.554 -0.014 0.000 2.899 9 T HA 0.568 5.139 4.350 0.368 0.000 0.284 9 T C -2.543 172.150 174.700 -0.012 0.000 1.004 9 T CA -1.838 60.254 62.100 -0.014 0.000 1.043 9 T CB 1.016 69.877 68.868 -0.011 0.000 1.013 9 T HN 0.469 nan 8.240 nan 0.000 0.518 10 P HA 0.307 nan 4.420 nan 0.000 0.267 10 P C -2.488 174.808 177.300 -0.007 0.000 1.205 10 P CA -1.048 62.047 63.100 -0.009 0.000 0.765 10 P CB -0.647 31.048 31.700 -0.009 0.000 0.828 11 P HA 0.059 nan 4.420 nan 0.000 0.267 11 P C 0.309 177.607 177.300 -0.004 0.000 1.205 11 P CA -0.025 63.072 63.100 -0.004 0.000 0.765 11 P CB 0.618 32.316 31.700 -0.004 0.000 0.828 12 K N 2.558 122.956 120.400 -0.003 0.000 2.155 12 K HA -0.057 4.483 4.320 0.368 0.000 0.203 12 K C 1.956 178.555 176.600 -0.002 0.000 1.052 12 K CA 1.459 57.744 56.287 -0.003 0.000 0.948 12 K CB -0.736 31.762 32.500 -0.003 0.000 0.728 12 K HN 0.410 nan 8.250 nan 0.000 0.448 13 A N 1.113 123.932 122.820 -0.002 0.000 1.908 13 A HA -0.116 4.425 4.320 0.368 0.000 0.218 13 A C 2.047 179.631 177.584 -0.000 0.000 1.181 13 A CA 1.303 53.339 52.037 -0.001 0.000 0.627 13 A CB -0.688 18.312 19.000 -0.001 0.000 0.818 13 A HN 0.218 nan 8.150 nan 0.000 0.445 14 L N -0.678 120.545 121.223 -0.000 0.000 2.376 14 L HA -0.013 4.548 4.340 0.368 0.000 0.219 14 L C 1.821 178.692 176.870 0.000 0.000 1.133 14 L CA 0.333 55.173 54.840 0.000 0.000 0.816 14 L CB -0.253 41.806 42.059 0.000 0.000 0.933 14 L HN 0.362 nan 8.230 nan 0.000 0.449 15 L N -0.762 120.461 121.223 -0.001 0.000 2.554 15 L HA 0.013 4.574 4.340 0.368 0.000 0.226 15 L C 0.734 177.604 176.870 -0.000 0.000 1.137 15 L CA 0.361 55.201 54.840 -0.001 0.000 0.863 15 L CB -0.194 41.864 42.059 -0.002 0.000 0.985 15 L HN 0.131 nan 8.230 nan 0.000 0.451 16 K N 0.388 120.788 120.400 -0.000 0.000 2.087 16 K HA 0.398 4.938 4.320 0.368 0.000 0.255 16 K C -2.229 174.372 176.600 0.001 0.000 0.988 16 K CA -1.882 54.405 56.287 0.000 0.000 0.915 16 K CB 0.488 32.988 32.500 -0.001 0.000 1.043 16 K HN -0.231 nan 8.250 nan 0.000 0.457 17 P HA 0.024 nan 4.420 nan 0.000 0.271 17 P C -0.967 176.335 177.300 0.004 0.000 1.218 17 P CA -0.633 62.469 63.100 0.003 0.000 0.780 17 P CB 0.386 32.087 31.700 0.003 0.000 0.901 18 L N 2.068 123.295 121.223 0.006 0.000 2.477 18 L HA 0.297 4.857 4.340 0.368 0.000 0.272 18 L C 0.048 176.922 176.870 0.007 0.000 1.157 18 L CA 0.892 55.736 54.840 0.007 0.000 0.889 18 L CB -0.298 41.767 42.059 0.010 0.000 1.158 18 L HN 0.247 nan 8.230 nan 0.000 0.473 19 S N 5.954 121.657 115.700 0.006 0.000 2.532 19 S HA 0.757 5.448 4.470 0.368 0.000 0.299 19 S C -0.611 173.993 174.600 0.006 0.000 1.105 19 S CA -0.823 57.380 58.200 0.005 0.000 1.018 19 S CB 0.716 63.917 63.200 0.001 0.000 1.021 19 S HN 0.629 nan 8.310 nan 0.000 0.483 20 I N 2.738 123.313 120.570 0.007 0.000 2.569 20 I HA 0.754 5.145 4.170 0.368 0.000 0.296 20 I C -2.265 173.856 176.117 0.006 0.000 1.028 20 I CA -2.165 59.141 61.300 0.009 0.000 1.082 20 I CB 1.558 39.566 38.000 0.014 0.000 1.264 20 I HN 0.420 nan 8.210 nan 0.000 0.429 21 P HA 0.201 nan 4.420 nan 0.000 0.276 21 P C -1.177 176.127 177.300 0.007 0.000 1.252 21 P CA -0.479 62.621 63.100 0.001 0.000 0.802 21 P CB 0.770 32.468 31.700 -0.003 0.000 1.035 22 N N 1.400 120.104 118.700 0.006 0.000 2.414 22 N HA 0.086 5.047 4.740 0.368 0.000 0.256 22 N C -0.850 174.670 175.510 0.017 0.000 1.029 22 N CA -0.077 52.981 53.050 0.012 0.000 0.948 22 N CB 0.599 39.093 38.487 0.011 0.000 1.102 22 N HN 0.354 nan 8.380 nan 0.000 0.496 23 Q N 2.441 122.256 119.800 0.025 0.000 2.356 23 Q HA 0.330 4.890 4.340 0.368 0.000 0.270 23 Q C -1.036 174.988 176.000 0.041 0.000 1.058 23 Q CA -0.903 54.920 55.803 0.034 0.000 0.802 23 Q CB 2.643 31.401 28.738 0.034 0.000 1.303 23 Q HN 0.442 nan 8.270 nan 0.000 0.444 24 L N 3.832 125.085 121.223 0.049 0.000 2.268 24 L HA 0.321 4.882 4.340 0.368 0.000 0.289 24 L C -1.255 175.647 176.870 0.054 0.000 1.064 24 L CA 0.040 54.911 54.840 0.052 0.000 0.824 24 L CB 0.422 42.517 42.059 0.059 0.000 1.202 24 L HN 0.543 nan 8.230 nan 0.000 0.433 25 L N 7.028 128.281 121.223 0.050 0.000 2.312 25 L HA 0.250 4.810 4.340 0.368 0.000 0.287 25 L C 0.327 177.229 176.870 0.053 0.000 1.091 25 L CA 0.027 54.899 54.840 0.053 0.000 0.846 25 L CB 0.159 42.249 42.059 0.052 0.000 1.219 25 L HN 0.616 nan 8.230 nan 0.000 0.439 26 L N 3.242 124.498 121.223 0.054 0.000 3.141 26 L HA 0.347 4.908 4.340 0.368 0.000 0.267 26 L C 1.040 177.941 176.870 0.052 0.000 1.281 26 L CA -0.261 54.609 54.840 0.050 0.000 1.037 26 L CB 0.431 42.517 42.059 0.045 0.000 1.407 26 L HN 0.637 nan 8.230 nan 0.000 0.566 27 G N 0.460 109.294 108.800 0.057 0.000 2.537 27 G HA2 0.310 4.490 3.960 0.368 0.000 0.297 27 G HA3 0.310 4.490 3.960 0.368 0.000 0.297 27 G C -1.952 172.983 174.900 0.059 0.000 1.310 27 G CA -0.891 44.242 45.100 0.056 0.000 1.027 27 G HN -0.044 nan 8.290 nan 0.000 0.505 28 P HA 0.168 nan 4.420 nan 0.000 0.279 28 P C 0.578 177.924 177.300 0.077 0.000 1.451 28 P CA 1.019 64.162 63.100 0.073 0.000 0.783 28 P CB -0.346 31.407 31.700 0.089 0.000 1.490 29 G N 0.694 109.536 108.800 0.070 0.000 2.674 29 G HA2 -0.016 4.165 3.960 0.368 0.000 0.686 29 G HA3 -0.016 4.165 3.960 0.368 0.000 0.686 29 G C -3.252 171.692 174.900 0.072 0.000 1.195 29 G CA -1.011 44.129 45.100 0.066 0.000 0.776 29 G HN 0.012 nan 8.290 nan 0.000 0.654 30 P HA 0.571 nan 4.420 nan 0.000 0.276 30 P C 0.294 177.628 177.300 0.057 0.000 1.252 30 P CA -0.202 62.934 63.100 0.059 0.000 0.802 30 P CB 1.271 33.005 31.700 0.057 0.000 1.035 31 S N 0.369 116.102 115.700 0.055 0.000 2.722 31 S HA 0.393 5.084 4.470 0.368 0.000 0.292 31 S C 0.208 174.838 174.600 0.050 0.000 1.135 31 S CA -0.904 57.329 58.200 0.055 0.000 1.003 31 S CB 0.413 63.649 63.200 0.059 0.000 1.067 31 S HN 0.319 nan 8.310 nan 0.000 0.546 32 N N 0.434 119.162 118.700 0.047 0.000 2.415 32 N HA 0.270 5.231 4.740 0.368 0.000 0.248 32 N C -0.700 174.835 175.510 0.042 0.000 1.271 32 N CA 0.017 53.093 53.050 0.043 0.000 0.913 32 N CB 0.165 38.675 38.487 0.038 0.000 1.129 32 N HN 0.541 nan 8.380 nan 0.000 0.444 33 L N 2.119 123.366 121.223 0.040 0.000 2.295 33 L HA 0.446 5.006 4.340 0.368 0.000 0.285 33 L C -2.050 174.841 176.870 0.036 0.000 1.035 33 L CA -1.859 53.005 54.840 0.041 0.000 0.806 33 L CB 1.133 43.218 42.059 0.043 0.000 1.214 33 L HN 0.232 nan 8.230 nan 0.000 0.426 34 P HA 0.141 nan 4.420 nan 0.000 0.272 34 P C -1.982 175.335 177.300 0.028 0.000 1.230 34 P CA -1.270 61.847 63.100 0.029 0.000 0.788 34 P CB 0.009 31.726 31.700 0.028 0.000 0.949 35 P HA -0.193 nan 4.420 nan 0.000 0.217 35 P C 1.408 178.722 177.300 0.023 0.000 1.148 35 P CA 1.609 64.722 63.100 0.021 0.000 0.834 35 P CB 0.156 31.865 31.700 0.016 0.000 0.783 36 R N -0.777 119.737 120.500 0.023 0.000 2.127 36 R HA -0.000 4.560 4.340 0.368 0.000 0.217 36 R C 2.108 178.429 176.300 0.034 0.000 1.074 36 R CA 0.703 56.817 56.100 0.023 0.000 0.991 36 R CB -0.215 30.096 30.300 0.018 0.000 0.895 36 R HN 0.052 nan 8.270 nan 0.000 0.450 37 I N 0.480 121.075 120.570 0.041 0.000 2.500 37 I HA -0.169 4.222 4.170 0.368 0.000 0.252 37 I C 2.127 178.279 176.117 0.057 0.000 1.142 37 I CA 1.204 62.536 61.300 0.054 0.000 1.451 37 I CB -0.916 37.116 38.000 0.054 0.000 1.093 37 I HN 0.245 nan 8.210 nan 0.000 0.430 38 M N 0.686 120.314 119.600 0.047 0.000 2.117 38 M HA -0.152 4.548 4.480 0.368 0.000 0.262 38 M C 2.507 178.836 176.300 0.047 0.000 1.065 38 M CA 2.033 57.360 55.300 0.045 0.000 1.114 38 M CB -0.394 32.227 32.600 0.036 0.000 1.361 38 M HN 0.249 nan 8.290 nan 0.000 0.408 39 A N 0.495 123.339 122.820 0.039 0.000 1.865 39 A HA -0.124 4.417 4.320 0.368 0.000 0.217 39 A C 2.375 179.986 177.584 0.046 0.000 1.191 39 A CA 2.108 54.165 52.037 0.033 0.000 0.623 39 A CB -1.174 17.837 19.000 0.019 0.000 0.826 39 A HN 0.503 nan 8.150 nan 0.000 0.444 40 A N -0.609 122.246 122.820 0.057 0.000 1.948 40 A HA 0.042 4.583 4.320 0.368 0.000 0.220 40 A C 2.361 180.049 177.584 0.174 0.000 1.177 40 A CA 2.031 54.125 52.037 0.094 0.000 0.636 40 A CB -1.400 17.667 19.000 0.111 0.000 0.815 40 A HN 0.877 nan 8.150 nan 0.000 0.449 41 G N -1.085 107.793 108.800 0.130 0.000 2.509 41 G HA2 0.152 4.333 3.960 0.368 0.000 0.218 41 G HA3 0.152 4.333 3.960 0.368 0.000 0.218 41 G C 1.139 176.106 174.900 0.112 0.000 1.124 41 G CA 0.995 46.169 45.100 0.123 0.000 0.776 41 G HN 0.788 nan 8.290 nan 0.000 0.547 42 G N -0.147 108.711 108.800 0.096 0.000 3.284 42 G HA2 0.417 4.598 3.960 0.368 0.000 0.236 42 G HA3 0.417 4.598 3.960 0.368 0.000 0.236 42 G C 0.473 175.425 174.900 0.086 0.000 1.158 42 G CA -0.502 44.644 45.100 0.076 0.000 0.774 42 G HN 0.317 nan 8.290 nan 0.000 0.545 43 L N 0.040 121.345 121.223 0.136 0.000 2.439 43 L HA 0.362 4.923 4.340 0.368 0.000 0.261 43 L C 0.694 177.672 176.870 0.180 0.000 1.153 43 L CA -0.940 53.977 54.840 0.128 0.000 0.808 43 L CB 1.042 43.140 42.059 0.066 0.000 1.126 43 L HN 0.061 nan 8.230 nan 0.000 0.460 44 Q N 1.218 121.093 119.800 0.126 0.000 2.417 44 Q HA 0.185 4.745 4.340 0.368 0.000 0.241 44 Q C -0.455 175.673 176.000 0.214 0.000 1.008 44 Q CA -0.090 55.787 55.803 0.124 0.000 0.901 44 Q CB 0.945 29.721 28.738 0.063 0.000 1.259 44 Q HN 0.380 nan 8.270 nan 0.000 0.489 45 M N 3.093 122.780 119.600 0.144 0.000 2.243 45 M HA 0.372 5.073 4.480 0.368 0.000 0.341 45 M C -0.714 175.664 176.300 0.130 0.000 1.130 45 M CA 0.051 55.431 55.300 0.133 0.000 1.162 45 M CB 0.350 32.984 32.600 0.058 0.000 1.497 45 M HN 0.595 nan 8.290 nan 0.000 0.456 46 I N -0.131 120.526 120.570 0.146 0.000 3.067 46 I HA 0.824 5.214 4.170 0.368 0.000 0.312 46 I C 0.371 176.505 176.117 0.029 0.000 1.073 46 I CA -1.483 59.865 61.300 0.081 0.000 1.016 46 I CB 1.433 39.492 38.000 0.097 0.000 1.227 46 I HN 0.674 nan 8.210 nan 0.000 0.456 47 G N 1.243 110.038 108.800 -0.009 0.000 2.305 47 G HA2 0.177 4.357 3.960 0.368 0.000 0.243 47 G HA3 0.177 4.357 3.960 0.368 0.000 0.243 47 G C 0.872 175.743 174.900 -0.049 0.000 1.288 47 G CA 0.129 45.208 45.100 -0.035 0.000 0.901 47 G HN 0.890 nan 8.290 nan 0.000 0.516 48 S N 1.739 117.429 115.700 -0.016 0.000 2.555 48 S HA 0.004 4.695 4.470 0.368 0.000 0.230 48 S C 1.321 175.969 174.600 0.081 0.000 0.978 48 S CA 0.641 58.857 58.200 0.027 0.000 0.934 48 S CB -0.016 63.212 63.200 0.048 0.000 0.766 48 S HN 0.546 nan 8.310 nan 0.000 0.533 49 M N 1.800 121.375 119.600 -0.043 0.000 2.687 49 M HA 0.208 4.908 4.480 0.368 0.000 0.413 49 M C 0.009 175.989 176.300 -0.534 0.000 1.216 49 M CA -0.258 54.950 55.300 -0.153 0.000 0.871 49 M CB 1.182 33.897 32.600 0.191 0.000 1.481 49 M HN 0.355 nan 8.290 nan 0.000 0.521 50 S N -0.257 115.165 115.700 -0.462 0.000 2.614 50 S HA 0.252 4.943 4.470 0.368 0.000 0.265 50 S C 1.041 175.295 174.600 -0.577 0.000 1.303 50 S CA -0.558 57.413 58.200 -0.382 0.000 1.000 50 S CB 1.760 64.846 63.200 -0.190 0.000 0.935 50 S HN 0.423 nan 8.310 nan 0.000 0.551 51 K N 0.554 120.775 120.400 -0.298 0.000 2.057 51 K HA -0.180 4.361 4.320 0.368 0.000 0.207 51 K C 1.133 177.657 176.600 -0.126 0.000 1.049 51 K CA 1.829 58.017 56.287 -0.164 0.000 0.931 51 K CB -0.456 32.015 32.500 -0.049 0.000 0.714 51 K HN 0.708 nan 8.250 nan 0.000 0.440 52 D N 0.531 120.865 120.400 -0.112 0.000 2.178 52 D HA -0.170 4.691 4.640 0.368 0.000 0.201 52 D C 1.870 178.137 176.300 -0.054 0.000 0.980 52 D CA 1.032 54.996 54.000 -0.060 0.000 0.842 52 D CB 0.040 40.815 40.800 -0.042 0.000 0.948 52 D HN 0.231 nan 8.370 nan 0.000 0.472 53 M N 0.116 119.635 119.600 -0.134 0.000 2.077 53 M HA -0.179 4.522 4.480 0.368 0.000 0.261 53 M C 1.653 177.908 176.300 -0.075 0.000 1.070 53 M CA 1.348 56.581 55.300 -0.112 0.000 1.125 53 M CB -0.597 31.888 32.600 -0.191 0.000 1.339 53 M HN -0.068 nan 8.290 nan 0.000 0.409 54 Y N 0.365 120.576 120.300 -0.148 0.000 2.256 54 Y HA -0.187 4.575 4.550 0.354 0.000 0.288 54 Y C 2.924 178.746 175.900 -0.130 0.000 1.155 54 Y CA 1.846 59.815 58.100 -0.218 0.000 1.203 54 Y CB -1.980 36.349 38.460 -0.218 0.000 0.980 54 Y HN 0.567 nan 8.280 nan 0.000 0.530 55 Q N 0.658 120.501 119.800 0.072 0.000 2.083 55 Q HA -0.055 4.506 4.340 0.368 0.000 0.198 55 Q C 2.286 178.316 176.000 0.050 0.000 0.969 55 Q CA 1.758 57.589 55.803 0.047 0.000 0.838 55 Q CB -1.082 27.672 28.738 0.027 0.000 0.900 55 Q HN 0.637 nan 8.270 nan 0.000 0.436 56 I N 0.010 120.613 120.570 0.055 0.000 2.179 56 I HA -0.297 4.093 4.170 0.368 0.000 0.242 56 I C 2.784 178.972 176.117 0.118 0.000 1.088 56 I CA 1.719 63.073 61.300 0.090 0.000 1.357 56 I CB -0.253 37.826 38.000 0.132 0.000 1.051 56 I HN 0.379 nan 8.210 nan 0.000 0.409 57 M N 0.058 119.702 119.600 0.073 0.000 2.149 57 M HA -0.249 4.452 4.480 0.368 0.000 0.261 57 M C 1.714 178.143 176.300 0.216 0.000 1.064 57 M CA 1.640 56.994 55.300 0.091 0.000 1.102 57 M CB -0.517 31.861 32.600 -0.370 0.000 1.369 57 M HN 0.195 nan 8.290 nan 0.000 0.408 58 D N 0.296 120.763 120.400 0.111 0.000 2.117 58 D HA -0.123 4.737 4.640 0.368 0.000 0.198 58 D C 1.900 178.264 176.300 0.107 0.000 0.982 58 D CA 1.236 55.298 54.000 0.104 0.000 0.828 58 D CB -0.223 40.610 40.800 0.054 0.000 0.967 58 D HN 0.447 nan 8.370 nan 0.000 0.464 59 E N 0.225 120.481 120.200 0.093 0.000 2.051 59 E HA -0.121 4.450 4.350 0.368 0.000 0.192 59 E C 2.362 179.016 176.600 0.090 0.000 0.991 59 E CA 0.441 56.885 56.400 0.074 0.000 0.799 59 E CB -0.054 29.680 29.700 0.057 0.000 0.748 59 E HN 0.273 nan 8.360 nan 0.000 0.449 60 I N 1.249 121.903 120.570 0.141 0.000 2.151 60 I HA -0.337 4.054 4.170 0.368 0.000 0.243 60 I C 2.554 178.727 176.117 0.095 0.000 1.080 60 I CA 1.308 62.693 61.300 0.141 0.000 1.339 60 I CB -0.183 37.965 38.000 0.247 0.000 1.039 60 I HN 0.024 nan 8.210 nan 0.000 0.409 61 K N 0.884 121.373 120.400 0.147 0.000 2.032 61 K HA -0.233 4.307 4.320 0.368 0.000 0.209 61 K C 2.004 178.633 176.600 0.048 0.000 1.048 61 K CA 1.684 58.026 56.287 0.093 0.000 0.927 61 K CB -0.038 32.560 32.500 0.162 0.000 0.712 61 K HN 0.307 nan 8.250 nan 0.000 0.441 62 E N -0.835 119.401 120.200 0.061 0.000 2.058 62 E HA -0.186 4.384 4.350 0.368 0.000 0.194 62 E C 2.024 178.657 176.600 0.055 0.000 0.997 62 E CA 1.204 57.635 56.400 0.052 0.000 0.801 62 E CB -0.258 29.465 29.700 0.038 0.000 0.746 62 E HN 0.550 nan 8.360 nan 0.000 0.450 63 G N 1.266 110.090 108.800 0.040 0.000 2.440 63 G HA2 -0.253 3.928 3.960 0.368 0.000 0.218 63 G HA3 -0.253 3.928 3.960 0.368 0.000 0.218 63 G C 1.589 176.488 174.900 -0.001 0.000 1.154 63 G CA 0.793 45.921 45.100 0.046 0.000 0.767 63 G HN 0.145 nan 8.290 nan 0.000 0.552 64 I N 0.092 120.597 120.570 -0.108 0.000 2.315 64 I HA -0.172 4.219 4.170 0.368 0.000 0.248 64 I C 2.963 178.923 176.117 -0.262 0.000 1.117 64 I CA 0.999 62.093 61.300 -0.343 0.000 1.404 64 I CB -0.281 37.467 38.000 -0.419 0.000 1.071 64 I HN 0.230 nan 8.210 nan 0.000 0.419 65 Q N -0.192 119.578 119.800 -0.050 0.000 2.079 65 Q HA -0.238 4.323 4.340 0.368 0.000 0.200 65 Q C 2.175 178.238 176.000 0.105 0.000 0.974 65 Q CA 1.752 57.589 55.803 0.056 0.000 0.840 65 Q CB -0.306 28.479 28.738 0.078 0.000 0.898 65 Q HN 0.500 nan 8.270 nan 0.000 0.430 66 Y N 1.255 121.550 120.300 -0.008 0.000 2.097 66 Y HA -0.266 4.504 4.550 0.367 0.000 0.282 66 Y C 2.187 178.095 175.900 0.014 0.000 1.152 66 Y CA 1.710 59.811 58.100 0.001 0.000 1.136 66 Y CB -0.487 37.959 38.460 -0.023 0.000 0.975 66 Y HN 0.025 nan 8.280 nan 0.000 0.498 67 V N -2.505 117.344 119.914 -0.110 0.000 2.427 67 V HA -0.204 4.137 4.120 0.368 0.000 0.248 67 V C 2.038 178.177 176.094 0.075 0.000 1.051 67 V CA 1.754 63.970 62.300 -0.139 0.000 1.048 67 V CB -1.242 30.549 31.823 -0.054 0.000 0.666 67 V HN 0.289 nan 8.190 nan 0.000 0.456 68 F N 0.352 120.256 119.950 -0.076 0.000 2.558 68 F HA 0.272 5.020 4.527 0.367 0.000 0.298 68 F C 1.469 177.239 175.800 -0.050 0.000 1.119 68 F CA 0.169 58.133 58.000 -0.060 0.000 1.451 68 F CB -0.915 38.060 39.000 -0.042 0.000 1.091 68 F HN 0.305 nan 8.300 nan 0.000 0.563 69 Q N 0.777 120.648 119.800 0.118 0.000 2.459 69 Q HA -0.216 4.345 4.340 0.368 0.000 0.322 69 Q C 0.131 176.210 176.000 0.131 0.000 1.427 69 Q CA 0.961 56.818 55.803 0.090 0.000 0.861 69 Q CB -2.018 26.784 28.738 0.107 0.000 1.137 69 Q HN 0.386 nan 8.270 nan 0.000 0.394 70 T N -1.278 113.360 114.554 0.140 0.000 2.896 70 T HA 0.613 5.184 4.350 0.368 0.000 0.297 70 T C 0.487 175.252 174.700 0.109 0.000 1.108 70 T CA -0.633 61.543 62.100 0.127 0.000 1.004 70 T CB 1.119 70.077 68.868 0.150 0.000 1.159 70 T HN 0.218 nan 8.240 nan 0.000 0.499 71 R N 2.113 122.666 120.500 0.090 0.000 2.472 71 R HA 0.230 4.791 4.340 0.368 0.000 0.279 71 R C 0.018 176.360 176.300 0.069 0.000 0.953 71 R CA -0.184 55.961 56.100 0.074 0.000 1.088 71 R CB -0.295 30.041 30.300 0.060 0.000 1.197 71 R HN 0.644 nan 8.270 nan 0.000 0.536 72 N N 2.576 121.325 118.700 0.082 0.000 2.411 72 N HA -0.032 4.929 4.740 0.368 0.000 0.261 72 N C -1.861 173.698 175.510 0.082 0.000 1.248 72 N CA -0.916 52.184 53.050 0.083 0.000 0.885 72 N CB 0.819 39.371 38.487 0.108 0.000 1.062 72 N HN -0.122 nan 8.380 nan 0.000 0.471 73 P HA -0.066 nan 4.420 nan 0.000 0.225 73 P C 0.164 177.510 177.300 0.077 0.000 1.156 73 P CA 0.573 63.706 63.100 0.056 0.000 0.787 73 P CB 0.327 32.042 31.700 0.025 0.000 0.802 74 L N 0.698 121.981 121.223 0.100 0.000 2.422 74 L HA 0.313 4.873 4.340 0.368 0.000 0.256 74 L C -0.684 176.322 176.870 0.226 0.000 1.202 74 L CA 0.349 55.281 54.840 0.153 0.000 1.119 74 L CB -1.128 41.019 42.059 0.147 0.000 1.383 74 L HN -0.223 nan 8.230 nan 0.000 0.411 75 T N 4.754 119.398 114.554 0.150 0.000 2.928 75 T HA 0.762 5.333 4.350 0.368 0.000 0.296 75 T C -0.902 173.797 174.700 -0.003 0.000 1.000 75 T CA -0.457 61.701 62.100 0.097 0.000 0.989 75 T CB 1.607 70.521 68.868 0.077 0.000 1.005 75 T HN 0.356 nan 8.240 nan 0.000 0.442 76 L N 0.024 121.163 121.223 -0.141 0.000 2.838 76 L HA 0.875 5.435 4.340 0.368 0.000 0.266 76 L C -1.328 175.134 176.870 -0.679 0.000 1.040 76 L CA -1.322 53.202 54.840 -0.526 0.000 0.906 76 L CB 0.828 42.573 42.059 -0.525 0.000 1.501 76 L HN 0.313 nan 8.230 nan 0.000 0.407 77 V N 2.367 121.501 119.914 -1.300 0.000 2.465 77 V HA 0.436 4.777 4.120 0.368 0.000 0.279 77 V C 0.204 176.041 176.094 -0.427 0.000 1.045 77 V CA -0.324 61.547 62.300 -0.714 0.000 0.938 77 V CB 1.229 32.731 31.823 -0.536 0.000 0.986 77 V HN 0.470 nan 8.190 nan 0.000 0.467 78 I N 3.405 123.876 120.570 -0.165 0.000 2.365 78 I HA 0.208 4.599 4.170 0.368 0.000 0.291 78 I C 0.813 176.948 176.117 0.030 0.000 1.004 78 I CA 0.211 61.473 61.300 -0.062 0.000 1.311 78 I CB 1.558 39.534 38.000 -0.040 0.000 1.401 78 I HN 0.574 nan 8.210 nan 0.000 0.491 79 S N 5.307 121.043 115.700 0.061 0.000 4.139 79 S HA 0.523 5.214 4.470 0.368 0.000 0.215 79 S C 0.508 175.218 174.600 0.184 0.000 1.390 79 S CA -0.425 57.878 58.200 0.170 0.000 0.885 79 S CB -0.153 63.220 63.200 0.288 0.000 1.560 79 S HN 0.954 nan 8.310 nan 0.000 0.449 80 G N 0.830 109.711 108.800 0.136 0.000 2.387 80 G HA2 0.437 4.618 3.960 0.368 0.000 0.294 80 G HA3 0.437 4.618 3.960 0.368 0.000 0.294 80 G C -0.587 174.366 174.900 0.088 0.000 1.509 80 G CA -0.746 44.432 45.100 0.129 0.000 0.806 80 G HN 0.428 nan 8.290 nan 0.000 0.546 81 S N -0.543 115.204 115.700 0.079 0.000 2.596 81 S HA 0.456 5.146 4.470 0.368 0.000 0.260 81 S C 1.986 176.622 174.600 0.060 0.000 1.336 81 S CA 0.758 58.998 58.200 0.067 0.000 0.993 81 S CB 1.027 64.267 63.200 0.067 0.000 0.923 81 S HN 2.077 nan 8.310 nan 0.000 0.567 82 G N 0.280 109.113 108.800 0.056 0.000 2.545 82 G HA2 -0.314 3.867 3.960 0.368 0.000 0.222 82 G HA3 -0.314 3.867 3.960 0.368 0.000 0.222 82 G C 1.494 176.442 174.900 0.080 0.000 1.126 82 G CA 1.659 46.806 45.100 0.079 0.000 0.754 82 G HN 1.262 nan 8.290 nan 0.000 0.583 83 H N -1.524 117.575 119.070 0.047 0.000 2.495 83 H HA 0.069 4.846 4.556 0.368 0.000 0.287 83 H C 2.694 178.015 175.328 -0.011 0.000 1.033 83 H CA 1.634 57.709 56.048 0.045 0.000 1.307 83 H CB -0.765 29.060 29.762 0.105 0.000 1.401 83 H HN 0.474 nan 8.280 nan 0.000 0.555 84 C N 0.532 119.833 119.300 0.002 0.000 2.466 84 C HA 0.264 4.944 4.460 0.368 0.000 0.278 84 C C 3.349 178.298 174.990 -0.069 0.000 1.288 84 C CA 1.413 60.430 59.018 -0.000 0.000 1.722 84 C CB -1.363 26.408 27.740 0.052 0.000 2.017 84 C HN 0.849 nan 8.230 nan 0.000 0.488 85 A N 0.207 122.957 122.820 -0.116 0.000 1.902 85 A HA -0.127 4.414 4.320 0.368 0.000 0.217 85 A C 2.035 179.315 177.584 -0.506 0.000 1.181 85 A CA 1.872 53.776 52.037 -0.222 0.000 0.623 85 A CB -0.802 18.124 19.000 -0.124 0.000 0.818 85 A HN 0.603 nan 8.150 nan 0.000 0.443 86 L N 0.141 120.907 121.223 -0.762 0.000 1.989 86 L HA -0.183 4.378 4.340 0.368 0.000 0.211 86 L C 2.230 178.944 176.870 -0.261 0.000 1.071 86 L CA 2.821 57.241 54.840 -0.701 0.000 0.749 86 L CB -0.922 40.908 42.059 -0.381 0.000 0.890 86 L HN 0.587 nan 8.230 nan 0.000 0.431 87 E N -0.826 119.288 120.200 -0.143 0.000 2.118 87 E HA -0.254 4.317 4.350 0.368 0.000 0.195 87 E C 2.079 178.657 176.600 -0.037 0.000 0.992 87 E CA 1.226 57.592 56.400 -0.056 0.000 0.804 87 E CB -0.203 29.490 29.700 -0.012 0.000 0.741 87 E HN 0.657 nan 8.360 nan 0.000 0.458 88 A N 1.112 123.905 122.820 -0.045 0.000 1.877 88 A HA -0.155 4.386 4.320 0.368 0.000 0.216 88 A C 2.414 180.033 177.584 0.059 0.000 1.186 88 A CA 1.901 53.941 52.037 0.006 0.000 0.620 88 A CB -0.923 18.087 19.000 0.017 0.000 0.822 88 A HN 0.415 nan 8.150 nan 0.000 0.443 89 A N -0.236 122.612 122.820 0.047 0.000 1.883 89 A HA -0.115 4.426 4.320 0.368 0.000 0.217 89 A C 2.219 179.832 177.584 0.048 0.000 1.186 89 A CA 1.719 53.837 52.037 0.135 0.000 0.624 89 A CB -0.663 18.352 19.000 0.025 0.000 0.822 89 A HN 0.489 nan 8.150 nan 0.000 0.444 90 L N -0.859 120.341 121.223 -0.039 0.000 2.044 90 L HA -0.112 4.448 4.340 0.368 0.000 0.205 90 L C 2.527 179.360 176.870 -0.060 0.000 1.075 90 L CA 0.930 55.705 54.840 -0.108 0.000 0.747 90 L CB -0.651 41.331 42.059 -0.128 0.000 0.903 90 L HN 0.232 nan 8.230 nan 0.000 0.435 91 V N 0.409 120.317 119.914 -0.010 0.000 2.392 91 V HA -0.276 4.065 4.120 0.368 0.000 0.249 91 V C 2.221 178.297 176.094 -0.030 0.000 1.059 91 V CA 1.765 64.078 62.300 0.022 0.000 1.051 91 V CB -0.613 31.244 31.823 0.057 0.000 0.658 91 V HN 0.500 nan 8.190 nan 0.000 0.455 92 N N -0.136 118.539 118.700 -0.041 0.000 2.220 92 N HA -0.062 4.899 4.740 0.368 0.000 0.182 92 N C 1.796 177.264 175.510 -0.070 0.000 1.023 92 N CA 1.350 54.352 53.050 -0.080 0.000 0.856 92 N CB -0.051 38.366 38.487 -0.116 0.000 0.997 92 N HN 0.347 nan 8.380 nan 0.000 0.429 93 V N 1.852 121.746 119.914 -0.035 0.000 2.453 93 V HA -0.040 4.300 4.120 0.368 0.000 0.247 93 V C 1.208 177.270 176.094 -0.053 0.000 1.048 93 V CA 0.910 63.196 62.300 -0.022 0.000 1.049 93 V CB -0.183 31.652 31.823 0.021 0.000 0.672 93 V HN 0.149 nan 8.190 nan 0.000 0.457 94 L N 0.772 121.944 121.223 -0.086 0.000 2.289 94 L HA 0.399 4.960 4.340 0.368 0.000 0.285 94 L C 0.055 176.895 176.870 -0.050 0.000 1.049 94 L CA -0.069 54.722 54.840 -0.082 0.000 0.804 94 L CB 1.210 43.183 42.059 -0.143 0.000 1.195 94 L HN 0.250 nan 8.230 nan 0.000 0.428 95 E N 3.700 123.881 120.200 -0.030 0.000 2.227 95 E HA 0.365 4.936 4.350 0.368 0.000 0.268 95 E C -2.407 174.206 176.600 0.023 0.000 0.990 95 E CA -2.155 54.226 56.400 -0.032 0.000 0.856 95 E CB 0.965 30.645 29.700 -0.033 0.000 1.159 95 E HN 0.297 nan 8.360 nan 0.000 0.401 96 P HA -0.055 nan 4.420 nan 0.000 0.261 96 P C 0.542 177.883 177.300 0.069 0.000 1.183 96 P CA 1.153 64.311 63.100 0.096 0.000 0.761 96 P CB 0.283 32.058 31.700 0.125 0.000 0.785 97 G N 2.288 111.132 108.800 0.073 0.000 2.213 97 G HA2 -0.190 3.990 3.960 0.368 0.000 0.236 97 G HA3 -0.190 3.990 3.960 0.368 0.000 0.236 97 G C -0.048 174.902 174.900 0.084 0.000 0.991 97 G CA -0.390 44.752 45.100 0.070 0.000 0.629 97 G HN 0.490 nan 8.290 nan 0.000 0.517 98 D N 1.178 121.627 120.400 0.082 0.000 2.455 98 D HA 0.431 5.291 4.640 0.368 0.000 0.241 98 D C 0.632 177.023 176.300 0.152 0.000 1.138 98 D CA 0.708 54.767 54.000 0.099 0.000 0.877 98 D CB 1.413 42.254 40.800 0.068 0.000 1.187 98 D HN 0.197 nan 8.370 nan 0.000 0.451 99 S N 2.044 117.861 115.700 0.195 0.000 2.510 99 S HA 0.257 4.948 4.470 0.368 0.000 0.279 99 S C -0.840 173.971 174.600 0.351 0.000 1.284 99 S CA -0.449 57.929 58.200 0.296 0.000 1.059 99 S CB -0.081 63.287 63.200 0.280 0.000 0.901 99 S HN 0.304 nan 8.310 nan 0.000 0.491 100 F N 6.562 126.606 119.950 0.157 0.000 2.553 100 F HA 0.517 5.266 4.527 0.369 0.000 0.335 100 F C -1.313 174.544 175.800 0.094 0.000 1.148 100 F CA -1.637 56.421 58.000 0.097 0.000 0.963 100 F CB 0.948 39.973 39.000 0.041 0.000 1.217 100 F HN 0.468 nan 8.300 nan 0.000 0.441 101 L N 7.240 128.505 121.223 0.070 0.000 2.281 101 L HA 0.632 5.193 4.340 0.368 0.000 0.285 101 L C -1.159 175.512 176.870 -0.333 0.000 1.074 101 L CA -0.225 54.545 54.840 -0.117 0.000 0.817 101 L CB 0.971 43.038 42.059 0.013 0.000 1.168 101 L HN 0.393 nan 8.230 nan 0.000 0.434 102 V N 4.162 123.830 119.914 -0.409 0.000 2.540 102 V HA 0.519 4.859 4.120 0.368 0.000 0.302 102 V C 0.685 176.652 176.094 -0.212 0.000 1.035 102 V CA -0.687 61.403 62.300 -0.350 0.000 0.873 102 V CB 1.537 33.047 31.823 -0.521 0.000 0.992 102 V HN 0.843 nan 8.190 nan 0.000 0.428 103 G N 3.207 111.932 108.800 -0.125 0.000 2.716 103 G HA2 0.449 4.630 3.960 0.368 0.000 0.296 103 G HA3 0.449 4.630 3.960 0.368 0.000 0.296 103 G C 0.414 175.400 174.900 0.143 0.000 0.811 103 G CA 0.225 45.141 45.100 -0.306 0.000 1.758 103 G HN 1.089 nan 8.290 nan 0.000 0.512 104 A N 3.546 126.451 122.820 0.142 0.000 3.078 104 A HA 0.290 4.830 4.320 0.368 0.000 0.279 104 A C 1.098 178.809 177.584 0.211 0.000 1.594 104 A CA -0.766 51.363 52.037 0.153 0.000 1.301 104 A CB -0.165 18.861 19.000 0.044 0.000 1.162 104 A HN 0.657 nan 8.150 nan 0.000 0.585 105 N N 0.870 119.726 118.700 0.259 0.000 2.275 105 N HA 0.369 5.330 4.740 0.368 0.000 0.236 105 N C 0.252 175.813 175.510 0.085 0.000 1.154 105 N CA 0.520 53.662 53.050 0.152 0.000 0.866 105 N CB 0.658 39.206 38.487 0.101 0.000 1.093 105 N HN 0.570 nan 8.380 nan 0.000 0.515 106 G N 0.016 108.847 108.800 0.052 0.000 2.321 106 G HA2 0.165 4.345 3.960 0.368 0.000 0.296 106 G HA3 0.165 4.345 3.960 0.368 0.000 0.296 106 G C -0.199 174.607 174.900 -0.157 0.000 1.287 106 G CA -0.442 44.624 45.100 -0.056 0.000 0.846 106 G HN 0.016 nan 8.290 nan 0.000 0.508 107 I N -0.430 119.893 120.570 -0.412 0.000 2.361 107 I HA 0.040 4.431 4.170 0.368 0.000 0.251 107 I C 2.071 177.906 176.117 -0.470 0.000 1.133 107 I CA 1.483 62.435 61.300 -0.580 0.000 1.413 107 I CB -0.242 37.203 38.000 -0.925 0.000 1.073 107 I HN 0.582 nan 8.210 nan 0.000 0.424 108 W N -0.247 121.109 121.300 0.093 0.000 2.443 108 W HA 0.133 5.014 4.660 0.368 0.000 0.296 108 W C 2.568 179.127 176.519 0.066 0.000 1.202 108 W CA 0.540 57.970 57.345 0.142 0.000 1.312 108 W CB -1.153 28.471 29.460 0.273 0.000 1.120 108 W HN 0.111 nan 8.180 nan 0.000 0.536 109 G N 0.584 109.584 108.800 0.333 0.000 2.418 109 G HA2 -0.273 3.908 3.960 0.368 0.000 0.217 109 G HA3 -0.273 3.908 3.960 0.368 0.000 0.217 109 G C 1.364 176.228 174.900 -0.059 0.000 1.158 109 G CA 0.976 46.161 45.100 0.142 0.000 0.771 109 G HN 0.284 nan 8.290 nan 0.000 0.545 110 Q N -0.325 119.453 119.800 -0.036 0.000 2.096 110 Q HA -0.072 4.489 4.340 0.368 0.000 0.204 110 Q C 2.900 178.856 176.000 -0.073 0.000 0.982 110 Q CA 0.911 56.672 55.803 -0.071 0.000 0.850 110 Q CB -0.123 28.563 28.738 -0.086 0.000 0.901 110 Q HN 0.219 nan 8.270 nan 0.000 0.422 111 R N 0.145 120.619 120.500 -0.043 0.000 2.105 111 R HA -0.101 4.460 4.340 0.368 0.000 0.239 111 R C 2.124 178.389 176.300 -0.059 0.000 1.135 111 R CA 1.307 57.407 56.100 0.000 0.000 0.967 111 R CB -0.789 29.599 30.300 0.147 0.000 0.861 111 R HN 0.282 nan 8.270 nan 0.000 0.442 112 A N 0.685 123.383 122.820 -0.203 0.000 1.877 112 A HA -0.109 4.432 4.320 0.368 0.000 0.216 112 A C 2.514 180.057 177.584 -0.069 0.000 1.186 112 A CA 1.534 53.404 52.037 -0.278 0.000 0.620 112 A CB -0.681 17.776 19.000 -0.906 0.000 0.822 112 A HN 0.089 nan 8.150 nan 0.000 0.443 113 V N 0.797 120.623 119.914 -0.146 0.000 2.250 113 V HA -0.321 4.020 4.120 0.368 0.000 0.250 113 V C 2.494 178.568 176.094 -0.035 0.000 1.060 113 V CA 2.574 64.810 62.300 -0.106 0.000 1.030 113 V CB -0.779 30.970 31.823 -0.124 0.000 0.643 113 V HN 0.654 nan 8.190 nan 0.000 0.445 114 D N -0.167 120.210 120.400 -0.037 0.000 2.104 114 D HA -0.164 4.696 4.640 0.368 0.000 0.194 114 D C 2.025 178.323 176.300 -0.004 0.000 0.994 114 D CA 1.753 55.739 54.000 -0.023 0.000 0.830 114 D CB -0.166 40.621 40.800 -0.023 0.000 0.959 114 D HN 0.465 nan 8.370 nan 0.000 0.452 115 I N 0.429 121.004 120.570 0.010 0.000 2.202 115 I HA -0.147 4.243 4.170 0.368 0.000 0.242 115 I C 2.649 178.794 176.117 0.048 0.000 1.091 115 I CA 1.165 62.478 61.300 0.020 0.000 1.368 115 I CB -0.714 37.295 38.000 0.015 0.000 1.058 115 I HN 0.059 nan 8.210 nan 0.000 0.410 116 G N 0.737 109.607 108.800 0.116 0.000 2.529 116 G HA2 -0.293 3.887 3.960 0.368 0.000 0.219 116 G HA3 -0.293 3.887 3.960 0.368 0.000 0.219 116 G C 1.504 176.464 174.900 0.099 0.000 1.177 116 G CA 1.064 46.278 45.100 0.190 0.000 0.773 116 G HN 0.446 nan 8.290 nan 0.000 0.573 117 E N -0.054 120.173 120.200 0.045 0.000 2.110 117 E HA -0.090 4.480 4.350 0.368 0.000 0.193 117 E C 2.753 179.346 176.600 -0.011 0.000 0.988 117 E CA 0.607 57.009 56.400 0.004 0.000 0.804 117 E CB -0.108 29.578 29.700 -0.023 0.000 0.745 117 E HN 0.351 nan 8.360 nan 0.000 0.458 118 R N 0.710 121.198 120.500 -0.020 0.000 2.081 118 R HA -0.082 4.479 4.340 0.368 0.000 0.235 118 R C 2.339 178.579 176.300 -0.100 0.000 1.131 118 R CA 1.342 57.403 56.100 -0.064 0.000 0.960 118 R CB -0.331 29.932 30.300 -0.061 0.000 0.856 118 R HN 0.329 nan 8.270 nan 0.000 0.436 119 I N -2.998 117.566 120.570 -0.009 0.000 3.806 119 I HA 0.346 4.737 4.170 0.368 0.000 0.321 119 I C 0.597 176.840 176.117 0.209 0.000 1.315 119 I CA 0.520 61.885 61.300 0.109 0.000 1.148 119 I CB 0.315 38.464 38.000 0.248 0.000 1.028 119 I HN 0.247 nan 8.210 nan 0.000 0.415 120 G N 1.327 110.180 108.800 0.088 0.000 2.157 120 G HA2 -0.221 3.960 3.960 0.368 0.000 0.248 120 G HA3 -0.221 3.960 3.960 0.368 0.000 0.248 120 G C 0.404 175.354 174.900 0.084 0.000 0.979 120 G CA -0.042 45.115 45.100 0.095 0.000 0.650 120 G HN 0.922 nan 8.290 nan 0.000 0.529 121 A N 0.204 123.073 122.820 0.083 0.000 2.407 121 A HA 0.666 5.206 4.320 0.368 0.000 0.248 121 A C 0.851 178.459 177.584 0.040 0.000 1.082 121 A CA -0.123 51.965 52.037 0.085 0.000 0.785 121 A CB 0.266 19.347 19.000 0.134 0.000 1.020 121 A HN 0.473 nan 8.150 nan 0.000 0.489 122 R N 1.596 122.112 120.500 0.026 0.000 2.272 122 R HA 0.294 4.855 4.340 0.368 0.000 0.334 122 R C -1.072 175.043 176.300 -0.308 0.000 1.117 122 R CA -0.211 55.827 56.100 -0.103 0.000 0.966 122 R CB 0.228 30.533 30.300 0.008 0.000 1.049 122 R HN 0.425 nan 8.270 nan 0.000 0.477 123 V N 4.807 124.491 119.914 -0.383 0.000 2.407 123 V HA 0.137 4.478 4.120 0.368 0.000 0.278 123 V C 0.277 175.972 176.094 -0.665 0.000 1.037 123 V CA -0.535 61.540 62.300 -0.375 0.000 0.900 123 V CB 1.148 32.859 31.823 -0.187 0.000 0.983 123 V HN 0.691 nan 8.190 nan 0.000 0.459 124 H N 5.049 123.945 119.070 -0.290 0.000 2.697 124 H HA 0.339 5.115 4.556 0.368 0.000 0.270 124 H C -2.673 172.451 175.328 -0.340 0.000 1.188 124 H CA -2.174 53.618 56.048 -0.427 0.000 1.322 124 H CB 1.471 30.722 29.762 -0.852 0.000 1.405 124 H HN 0.447 nan 8.280 nan 0.000 0.502 125 P HA 0.176 nan 4.420 nan 0.000 0.286 125 P C -0.009 177.257 177.300 -0.057 0.000 1.269 125 P CA -0.439 62.580 63.100 -0.135 0.000 0.787 125 P CB 0.826 32.462 31.700 -0.106 0.000 0.920 126 M N 2.134 121.699 119.600 -0.058 0.000 2.094 126 M HA 0.223 4.924 4.480 0.368 0.000 0.348 126 M C 0.093 176.482 176.300 0.148 0.000 1.267 126 M CA 0.229 55.552 55.300 0.038 0.000 1.125 126 M CB 0.164 32.747 32.600 -0.028 0.000 1.527 126 M HN 0.169 nan 8.290 nan 0.000 0.447 127 T N 4.226 118.853 114.554 0.123 0.000 2.806 127 T HA 0.451 5.022 4.350 0.368 0.000 0.290 127 T C -0.103 174.663 174.700 0.110 0.000 0.966 127 T CA -0.514 61.652 62.100 0.110 0.000 1.060 127 T CB 0.794 69.691 68.868 0.049 0.000 0.927 127 T HN 0.509 nan 8.240 nan 0.000 0.485 128 K N 2.102 122.558 120.400 0.094 0.000 2.469 128 K HA 0.311 4.852 4.320 0.368 0.000 0.254 128 K C -1.029 175.568 176.600 -0.005 0.000 0.939 128 K CA -1.025 55.262 56.287 -0.000 0.000 0.812 128 K CB 1.836 34.249 32.500 -0.144 0.000 1.301 128 K HN 0.472 nan 8.250 nan 0.000 0.433 129 D N 3.102 123.491 120.400 -0.019 0.000 2.472 129 D HA 0.037 4.897 4.640 0.368 0.000 0.237 129 D C -2.310 174.002 176.300 0.021 0.000 1.141 129 D CA -0.922 53.079 54.000 0.001 0.000 0.875 129 D CB 0.475 41.270 40.800 -0.008 0.000 1.192 129 D HN 0.098 nan 8.370 nan 0.000 0.450 130 P HA 0.162 nan 4.420 nan 0.000 0.266 130 P C 0.743 178.189 177.300 0.242 0.000 1.215 130 P CA 0.272 63.454 63.100 0.137 0.000 0.763 130 P CB 0.680 32.460 31.700 0.133 0.000 0.806 131 G N 2.020 110.933 108.800 0.189 0.000 2.253 131 G HA2 -0.107 4.074 3.960 0.368 0.000 0.209 131 G HA3 -0.107 4.074 3.960 0.368 0.000 0.209 131 G C 0.509 175.410 174.900 0.001 0.000 0.997 131 G CA -0.238 44.906 45.100 0.073 0.000 0.640 131 G HN 0.859 nan 8.290 nan 0.000 0.496 132 G N 0.304 109.089 108.800 -0.024 0.000 2.537 132 G HA2 0.652 4.832 3.960 0.368 0.000 0.273 132 G HA3 0.652 4.832 3.960 0.368 0.000 0.273 132 G C -0.163 174.674 174.900 -0.104 0.000 1.189 132 G CA 0.420 45.461 45.100 -0.097 0.000 0.881 132 G HN 1.318 nan 8.290 nan 0.000 0.535 133 H N -1.652 117.213 119.070 -0.342 0.000 2.990 133 H HA 0.368 5.145 4.556 0.368 0.000 0.336 133 H C -1.927 173.113 175.328 -0.480 0.000 1.306 133 H CA -0.987 54.845 56.048 -0.359 0.000 1.118 133 H CB 0.844 30.527 29.762 -0.131 0.000 1.856 133 H HN 0.435 nan 8.280 nan 0.000 0.538 134 Y N 0.964 121.234 120.300 -0.049 0.000 2.342 134 Y HA 0.369 5.140 4.550 0.368 0.000 0.334 134 Y C 1.124 177.114 175.900 0.150 0.000 1.067 134 Y CA -0.274 57.803 58.100 -0.037 0.000 1.128 134 Y CB 1.920 40.371 38.460 -0.015 0.000 1.200 134 Y HN 0.773 nan 8.280 nan 0.000 0.464 135 T N -0.975 113.726 114.554 0.245 0.000 2.912 135 T HA 0.347 4.917 4.350 0.368 0.000 0.280 135 T C 0.978 175.839 174.700 0.268 0.000 0.989 135 T CA -0.798 61.456 62.100 0.258 0.000 0.995 135 T CB 0.806 69.713 68.868 0.064 0.000 1.077 135 T HN 0.655 nan 8.240 nan 0.000 0.531 136 L N 0.144 121.334 121.223 -0.054 0.000 2.131 136 L HA -0.073 4.488 4.340 0.368 0.000 0.210 136 L C 3.186 180.014 176.870 -0.070 0.000 1.092 136 L CA 1.300 55.981 54.840 -0.265 0.000 0.759 136 L CB -0.590 41.226 42.059 -0.404 0.000 0.903 136 L HN 0.811 nan 8.230 nan 0.000 0.435 137 Q N 0.383 120.168 119.800 -0.024 0.000 2.079 137 Q HA -0.222 4.339 4.340 0.368 0.000 0.200 137 Q C 2.029 178.037 176.000 0.013 0.000 0.974 137 Q CA 1.577 57.374 55.803 -0.009 0.000 0.840 137 Q CB 0.105 28.839 28.738 -0.008 0.000 0.898 137 Q HN 0.541 nan 8.270 nan 0.000 0.430 138 E N -0.478 119.756 120.200 0.056 0.000 2.051 138 E HA -0.166 4.405 4.350 0.368 0.000 0.192 138 E C 2.095 178.736 176.600 0.069 0.000 0.991 138 E CA 1.455 57.905 56.400 0.083 0.000 0.799 138 E CB 0.064 29.860 29.700 0.160 0.000 0.748 138 E HN 0.166 nan 8.360 nan 0.000 0.449 139 V N 1.323 121.302 119.914 0.108 0.000 2.332 139 V HA -0.287 4.054 4.120 0.368 0.000 0.248 139 V C 2.316 178.379 176.094 -0.051 0.000 1.055 139 V CA 2.081 64.417 62.300 0.060 0.000 1.038 139 V CB -0.438 31.514 31.823 0.215 0.000 0.651 139 V HN 0.285 nan 8.190 nan 0.000 0.450 140 E N -0.024 120.135 120.200 -0.070 0.000 2.085 140 E HA -0.265 4.306 4.350 0.368 0.000 0.194 140 E C 2.186 178.656 176.600 -0.217 0.000 0.994 140 E CA 1.578 57.873 56.400 -0.174 0.000 0.801 140 E CB -0.073 29.591 29.700 -0.060 0.000 0.743 140 E HN 0.696 nan 8.360 nan 0.000 0.453 141 E N -0.818 119.317 120.200 -0.109 0.000 2.204 141 E HA -0.126 4.444 4.350 0.368 0.000 0.195 141 E C 1.910 178.434 176.600 -0.126 0.000 0.990 141 E CA 0.732 57.072 56.400 -0.100 0.000 0.821 141 E CB -0.056 29.615 29.700 -0.048 0.000 0.750 141 E HN 0.386 nan 8.360 nan 0.000 0.477 142 G N 0.827 109.569 108.800 -0.096 0.000 2.396 142 G HA2 -0.161 4.020 3.960 0.368 0.000 0.214 142 G HA3 -0.161 4.020 3.960 0.368 0.000 0.214 142 G C 1.541 176.375 174.900 -0.109 0.000 1.166 142 G CA 0.087 45.163 45.100 -0.040 0.000 0.793 142 G HN 0.070 nan 8.290 nan 0.000 0.533 143 L N 0.672 121.746 121.223 -0.249 0.000 2.017 143 L HA -0.044 4.517 4.340 0.368 0.000 0.208 143 L C 3.373 179.975 176.870 -0.447 0.000 1.073 143 L CA 1.131 55.726 54.840 -0.407 0.000 0.745 143 L CB -0.309 41.291 42.059 -0.766 0.000 0.894 143 L HN 0.307 nan 8.230 nan 0.000 0.432 144 A N -0.893 121.638 122.820 -0.481 0.000 1.930 144 A HA -0.243 4.298 4.320 0.368 0.000 0.217 144 A C 2.231 179.732 177.584 -0.138 0.000 1.175 144 A CA 1.608 53.536 52.037 -0.183 0.000 0.627 144 A CB -0.412 18.548 19.000 -0.067 0.000 0.815 144 A HN 0.490 nan 8.150 nan 0.000 0.443 145 Q N -1.501 118.151 119.800 -0.246 0.000 2.062 145 Q HA -0.142 4.419 4.340 0.368 0.000 0.196 145 Q C 1.519 177.244 176.000 -0.459 0.000 0.967 145 Q CA 1.272 56.843 55.803 -0.386 0.000 0.832 145 Q CB -0.059 28.333 28.738 -0.575 0.000 0.899 145 Q HN 0.789 nan 8.270 nan 0.000 0.442 146 H N 0.098 119.048 119.070 -0.199 0.000 2.622 146 H HA 0.200 4.977 4.556 0.368 0.000 0.269 146 H C -0.125 175.111 175.328 -0.153 0.000 0.977 146 H CA 0.248 56.104 56.048 -0.320 0.000 1.179 146 H CB 0.562 29.982 29.762 -0.569 0.000 1.458 146 H HN 0.185 nan 8.280 nan 0.000 0.531 147 K N 1.266 121.673 120.400 0.012 0.000 3.730 147 K HA -0.122 4.418 4.320 0.368 0.000 0.276 147 K C -2.609 174.057 176.600 0.111 0.000 0.904 147 K CA 0.088 56.417 56.287 0.071 0.000 0.741 147 K CB -1.062 31.483 32.500 0.077 0.000 1.542 147 K HN 0.385 nan 8.250 nan 0.000 0.446 148 P HA 0.080 nan 4.420 nan 0.000 0.276 148 P C 0.898 178.301 177.300 0.171 0.000 1.244 148 P CA -0.474 62.733 63.100 0.177 0.000 0.801 148 P CB 1.193 33.011 31.700 0.197 0.000 1.006 149 V N 0.963 120.983 119.914 0.177 0.000 2.649 149 V HA -0.025 4.316 4.120 0.368 0.000 0.248 149 V C 1.110 177.296 176.094 0.154 0.000 1.054 149 V CA 1.332 63.717 62.300 0.141 0.000 1.073 149 V CB -0.433 31.453 31.823 0.106 0.000 0.699 149 V HN 0.413 nan 8.190 nan 0.000 0.463 150 L N -0.386 120.964 121.223 0.211 0.000 2.445 150 L HA 0.665 5.226 4.340 0.368 0.000 0.262 150 L C -1.280 175.837 176.870 0.412 0.000 0.974 150 L CA -0.602 54.385 54.840 0.244 0.000 0.822 150 L CB 2.043 44.153 42.059 0.085 0.000 1.339 150 L HN 0.049 nan 8.230 nan 0.000 0.409 151 L N 3.955 125.372 121.223 0.323 0.000 2.333 151 L HA 0.606 5.167 4.340 0.368 0.000 0.280 151 L C -1.571 175.501 176.870 0.338 0.000 1.004 151 L CA -0.167 54.843 54.840 0.284 0.000 0.820 151 L CB 1.455 43.583 42.059 0.116 0.000 1.247 151 L HN 0.591 nan 8.230 nan 0.000 0.416 152 F N 6.043 126.131 119.950 0.229 0.000 2.415 152 F HA 0.692 5.439 4.527 0.367 0.000 0.348 152 F C -1.418 174.384 175.800 0.003 0.000 1.119 152 F CA -0.469 57.641 58.000 0.184 0.000 1.069 152 F CB 0.850 40.032 39.000 0.303 0.000 1.124 152 F HN 0.397 nan 8.300 nan 0.000 0.472 153 L N 5.540 126.316 121.223 -0.744 0.000 2.386 153 L HA 0.412 4.973 4.340 0.368 0.000 0.271 153 L C -0.327 176.022 176.870 -0.868 0.000 0.993 153 L CA -0.835 53.605 54.840 -0.667 0.000 0.819 153 L CB 2.425 44.215 42.059 -0.448 0.000 1.294 153 L HN 0.554 nan 8.230 nan 0.000 0.414 154 T N 0.880 115.137 114.554 -0.495 0.000 2.794 154 T HA 0.088 4.658 4.350 0.368 0.000 0.296 154 T C 0.872 175.499 174.700 -0.122 0.000 0.949 154 T CA -0.041 61.918 62.100 -0.235 0.000 1.101 154 T CB 0.814 69.755 68.868 0.122 0.000 0.905 154 T HN 0.577 nan 8.240 nan 0.000 0.516 155 H N 2.865 121.770 119.070 -0.274 0.000 2.268 155 H HA 0.104 4.880 4.556 0.367 0.000 0.304 155 H C 1.326 176.562 175.328 -0.152 0.000 1.064 155 H CA 0.444 56.354 56.048 -0.230 0.000 1.316 155 H CB 0.102 29.700 29.762 -0.273 0.000 1.386 155 H HN 0.678 nan 8.280 nan 0.000 0.496 156 G N 1.143 109.809 108.800 -0.223 0.000 2.655 156 G HA2 0.124 4.305 3.960 0.368 0.000 0.334 156 G HA3 0.124 4.305 3.960 0.368 0.000 0.334 156 G C -1.037 173.847 174.900 -0.027 0.000 1.099 156 G CA -0.423 44.545 45.100 -0.220 0.000 1.075 156 G HN 0.325 nan 8.290 nan 0.000 0.463 157 E N 1.990 122.222 120.200 0.054 0.000 1.814 157 E HA 0.130 4.701 4.350 0.368 0.000 0.264 157 E C 1.562 178.274 176.600 0.187 0.000 1.179 157 E CA -0.261 56.259 56.400 0.200 0.000 0.972 157 E CB 0.238 30.040 29.700 0.170 0.000 1.077 157 E HN 0.364 nan 8.360 nan 0.000 0.417 158 S N 1.688 117.564 115.700 0.294 0.000 2.515 158 S HA -0.138 4.553 4.470 0.368 0.000 0.231 158 S C 1.622 176.323 174.600 0.168 0.000 0.987 158 S CA 0.734 59.067 58.200 0.222 0.000 0.936 158 S CB -0.269 63.079 63.200 0.248 0.000 0.766 158 S HN 0.389 nan 8.310 nan 0.000 0.528 159 S N 1.437 117.213 115.700 0.127 0.000 2.470 159 S HA -0.026 4.665 4.470 0.368 0.000 0.225 159 S C 1.748 176.285 174.600 -0.104 0.000 1.006 159 S CA 0.851 59.008 58.200 -0.073 0.000 0.934 159 S CB -0.729 62.313 63.200 -0.263 0.000 0.778 159 S HN 0.762 nan 8.310 nan 0.000 0.517 160 T N -3.812 110.729 114.554 -0.022 0.000 2.975 160 T HA 0.520 5.091 4.350 0.368 0.000 0.257 160 T C 1.470 176.223 174.700 0.088 0.000 1.003 160 T CA 0.636 62.742 62.100 0.010 0.000 0.932 160 T CB 0.079 69.008 68.868 0.102 0.000 1.087 160 T HN 1.201 nan 8.240 nan 0.000 0.512 161 G N 1.085 109.921 108.800 0.060 0.000 2.143 161 G HA2 -0.193 3.988 3.960 0.368 0.000 0.248 161 G HA3 -0.193 3.988 3.960 0.368 0.000 0.248 161 G C -0.064 174.866 174.900 0.049 0.000 0.991 161 G CA 0.024 45.161 45.100 0.062 0.000 0.689 161 G HN 0.757 nan 8.290 nan 0.000 0.522 162 V N 0.674 120.615 119.914 0.045 0.000 2.472 162 V HA 0.653 4.994 4.120 0.368 0.000 0.290 162 V C 0.408 176.481 176.094 -0.035 0.000 1.037 162 V CA -0.860 61.444 62.300 0.006 0.000 0.908 162 V CB 1.767 33.606 31.823 0.026 0.000 0.985 162 V HN 0.367 nan 8.190 nan 0.000 0.454 163 L N 4.716 125.892 121.223 -0.078 0.000 2.259 163 L HA 0.471 5.032 4.340 0.368 0.000 0.288 163 L C 0.029 176.855 176.870 -0.073 0.000 1.051 163 L CA -0.097 54.678 54.840 -0.108 0.000 0.824 163 L CB 1.170 43.154 42.059 -0.124 0.000 1.206 163 L HN 0.803 nan 8.230 nan 0.000 0.429 164 Q N 6.979 126.778 119.800 -0.003 0.000 2.296 164 Q HA 0.400 4.960 4.340 0.368 0.000 0.262 164 Q C -2.384 173.639 176.000 0.038 0.000 0.981 164 Q CA -1.348 54.465 55.803 0.018 0.000 0.905 164 Q CB 1.005 29.748 28.738 0.007 0.000 1.186 164 Q HN 0.424 nan 8.270 nan 0.000 0.399 165 P HA 0.013 nan 4.420 nan 0.000 0.269 165 P C -0.535 176.803 177.300 0.062 0.000 1.209 165 P CA 0.244 63.402 63.100 0.097 0.000 0.776 165 P CB 0.636 32.467 31.700 0.219 0.000 0.876 166 L N 0.004 121.271 121.223 0.073 0.000 2.781 166 L HA 0.225 4.785 4.340 0.368 0.000 0.245 166 L C 0.113 177.148 176.870 0.274 0.000 1.118 166 L CA -0.060 54.822 54.840 0.070 0.000 0.918 166 L CB 0.026 41.957 42.059 -0.214 0.000 1.246 166 L HN 0.236 nan 8.230 nan 0.000 0.526 167 D N 1.316 121.833 120.400 0.195 0.000 2.458 167 D HA 0.303 5.163 4.640 0.368 0.000 0.243 167 D C 1.271 177.579 176.300 0.012 0.000 1.146 167 D CA 1.491 55.539 54.000 0.080 0.000 0.877 167 D CB 1.251 42.066 40.800 0.026 0.000 1.176 167 D HN 0.289 nan 8.370 nan 0.000 0.461 168 G N 1.896 110.672 108.800 -0.040 0.000 2.267 168 G HA2 -0.390 3.790 3.960 0.368 0.000 0.257 168 G HA3 -0.390 3.790 3.960 0.368 0.000 0.257 168 G C 1.127 175.916 174.900 -0.185 0.000 0.998 168 G CA 0.183 45.199 45.100 -0.139 0.000 0.620 168 G HN 0.476 nan 8.290 nan 0.000 0.529 169 F N 1.487 121.397 119.950 -0.066 0.000 2.234 169 F HA 0.158 4.906 4.527 0.368 0.000 0.299 169 F C 2.768 178.484 175.800 -0.141 0.000 1.087 169 F CA 1.707 59.658 58.000 -0.081 0.000 1.340 169 F CB -0.331 38.623 39.000 -0.077 0.000 1.031 169 F HN 0.306 nan 8.300 nan 0.000 0.500 170 G N -0.078 108.709 108.800 -0.021 0.000 2.464 170 G HA2 -0.232 3.949 3.960 0.368 0.000 0.214 170 G HA3 -0.232 3.949 3.960 0.368 0.000 0.214 170 G C 1.695 176.336 174.900 -0.431 0.000 1.218 170 G CA 1.186 46.130 45.100 -0.261 0.000 0.794 170 G HN 0.353 nan 8.290 nan 0.000 0.542 171 E N 0.600 120.698 120.200 -0.169 0.000 2.086 171 E HA -0.176 4.394 4.350 0.368 0.000 0.200 171 E C 2.356 178.930 176.600 -0.043 0.000 1.012 171 E CA 1.721 58.085 56.400 -0.059 0.000 0.812 171 E CB -0.734 28.954 29.700 -0.020 0.000 0.743 171 E HN 0.459 nan 8.360 nan 0.000 0.453 172 L N 0.042 121.233 121.223 -0.054 0.000 1.994 172 L HA -0.103 4.457 4.340 0.368 0.000 0.208 172 L C 2.649 179.590 176.870 0.117 0.000 1.071 172 L CA 2.389 57.245 54.840 0.026 0.000 0.745 172 L CB -0.949 41.090 42.059 -0.034 0.000 0.892 172 L HN 0.499 nan 8.230 nan 0.000 0.431 173 C N -0.151 119.165 119.300 0.026 0.000 2.401 173 C HA -0.232 4.449 4.460 0.368 0.000 0.276 173 C C 2.595 177.690 174.990 0.177 0.000 1.233 173 C CA 1.432 60.496 59.018 0.076 0.000 1.753 173 C CB -1.521 26.205 27.740 -0.023 0.000 2.029 173 C HN 0.686 nan 8.230 nan 0.000 0.478 174 H N -0.493 118.645 119.070 0.113 0.000 2.423 174 H HA -0.076 4.701 4.556 0.368 0.000 0.297 174 H C 2.450 177.809 175.328 0.052 0.000 1.075 174 H CA 0.831 56.924 56.048 0.076 0.000 1.342 174 H CB -0.066 29.724 29.762 0.047 0.000 1.395 174 H HN 0.462 nan 8.280 nan 0.000 0.530 175 R N 0.247 120.837 120.500 0.150 0.000 2.152 175 R HA -0.126 4.435 4.340 0.368 0.000 0.232 175 R C 0.484 176.697 176.300 -0.146 0.000 1.117 175 R CA 1.002 57.088 56.100 -0.024 0.000 0.981 175 R CB 0.033 30.273 30.300 -0.100 0.000 0.870 175 R HN 0.431 nan 8.270 nan 0.000 0.451 176 Y N 0.066 120.404 120.300 0.062 0.000 2.683 176 Y HA 0.047 4.818 4.550 0.367 0.000 0.297 176 Y C 0.318 176.260 175.900 0.070 0.000 1.147 176 Y CA -0.407 57.725 58.100 0.054 0.000 1.274 176 Y CB 0.501 38.989 38.460 0.046 0.000 1.143 176 Y HN -0.274 nan 8.280 nan 0.000 0.527 177 K N -0.483 120.017 120.400 0.166 0.000 3.071 177 K HA -0.248 4.293 4.320 0.368 0.000 0.262 177 K C -0.205 176.494 176.600 0.165 0.000 0.977 177 K CA 0.784 57.153 56.287 0.136 0.000 0.721 177 K CB -2.318 30.236 32.500 0.091 0.000 1.293 177 K HN 0.545 nan 8.250 nan 0.000 0.475 178 C N 0.059 119.487 119.300 0.213 0.000 2.507 178 C HA 0.747 5.428 4.460 0.368 0.000 0.319 178 C C 0.126 175.254 174.990 0.230 0.000 1.208 178 C CA -1.215 57.924 59.018 0.202 0.000 1.619 178 C CB 0.651 28.506 27.740 0.192 0.000 2.230 178 C HN 0.603 nan 8.230 nan 0.000 0.492 179 L N 4.731 126.070 121.223 0.194 0.000 2.312 179 L HA 0.474 5.035 4.340 0.368 0.000 0.281 179 L C -0.226 176.740 176.870 0.160 0.000 1.070 179 L CA -0.562 54.397 54.840 0.198 0.000 0.805 179 L CB 1.190 43.346 42.059 0.161 0.000 1.174 179 L HN 0.526 nan 8.230 nan 0.000 0.434 180 L N 4.571 125.870 121.223 0.128 0.000 2.257 180 L HA 0.450 5.010 4.340 0.368 0.000 0.290 180 L C -0.735 176.162 176.870 0.045 0.000 1.044 180 L CA -0.221 54.654 54.840 0.058 0.000 0.810 180 L CB 1.266 43.315 42.059 -0.016 0.000 1.193 180 L HN 0.435 nan 8.230 nan 0.000 0.425 181 L N 6.698 127.956 121.223 0.058 0.000 2.296 181 L HA 0.706 5.266 4.340 0.368 0.000 0.286 181 L C -1.148 175.658 176.870 -0.107 0.000 1.023 181 L CA -0.150 54.723 54.840 0.055 0.000 0.812 181 L CB 1.692 43.888 42.059 0.228 0.000 1.223 181 L HN 0.384 nan 8.230 nan 0.000 0.421 182 V N 4.272 124.075 119.914 -0.185 0.000 2.540 182 V HA 0.374 4.715 4.120 0.368 0.000 0.302 182 V C -0.735 175.074 176.094 -0.474 0.000 1.035 182 V CA -0.715 61.365 62.300 -0.366 0.000 0.873 182 V CB 1.697 33.305 31.823 -0.358 0.000 0.992 182 V HN 0.754 nan 8.190 nan 0.000 0.428 183 D N 3.262 123.311 120.400 -0.586 0.000 2.380 183 D HA 0.177 5.037 4.640 0.368 0.000 0.230 183 D C 0.694 176.652 176.300 -0.571 0.000 1.154 183 D CA 0.022 53.554 54.000 -0.780 0.000 0.859 183 D CB 1.599 42.184 40.800 -0.358 0.000 1.045 183 D HN 0.631 nan 8.370 nan 0.000 0.495 184 S N 2.192 117.512 115.700 -0.632 0.000 2.651 184 S HA 0.080 4.771 4.470 0.368 0.000 0.246 184 S C 1.566 175.990 174.600 -0.292 0.000 1.039 184 S CA -0.382 57.612 58.200 -0.343 0.000 1.013 184 S CB 0.132 63.182 63.200 -0.250 0.000 0.861 184 S HN 0.222 nan 8.310 nan 0.000 0.485 185 V N 1.943 121.629 119.914 -0.380 0.000 2.252 185 V HA -0.209 4.132 4.120 0.368 0.000 0.249 185 V C 3.039 179.023 176.094 -0.183 0.000 1.056 185 V CA 2.424 64.573 62.300 -0.251 0.000 1.022 185 V CB -1.333 30.306 31.823 -0.307 0.000 0.641 185 V HN 0.750 nan 8.190 nan 0.000 0.445 186 A N -0.037 122.655 122.820 -0.213 0.000 2.072 186 A HA -0.039 4.502 4.320 0.368 0.000 0.216 186 A C 2.385 179.873 177.584 -0.159 0.000 1.156 186 A CA 1.400 53.353 52.037 -0.139 0.000 0.701 186 A CB -0.327 18.616 19.000 -0.095 0.000 0.816 186 A HN 0.666 nan 8.150 nan 0.000 0.458 187 S N -0.716 114.849 115.700 -0.225 0.000 2.456 187 S HA 0.159 4.849 4.470 0.368 0.000 0.224 187 S C 0.667 175.144 174.600 -0.205 0.000 1.035 187 S CA -0.028 57.984 58.200 -0.315 0.000 0.940 187 S CB -0.780 62.042 63.200 -0.629 0.000 0.799 187 S HN 0.412 nan 8.310 nan 0.000 0.508 188 L N 3.175 124.338 121.223 -0.100 0.000 2.628 188 L HA 0.439 5.000 4.340 0.368 0.000 0.274 188 L C 1.223 178.097 176.870 0.007 0.000 1.209 188 L CA 1.615 56.459 54.840 0.007 0.000 0.930 188 L CB -0.224 41.891 42.059 0.094 0.000 1.183 188 L HN 0.591 nan 8.230 nan 0.000 0.492 189 G N 2.755 111.620 108.800 0.109 0.000 2.217 189 G HA2 -0.252 3.929 3.960 0.368 0.000 0.246 189 G HA3 -0.252 3.929 3.960 0.368 0.000 0.246 189 G C 0.727 175.613 174.900 -0.023 0.000 0.990 189 G CA 0.215 45.380 45.100 0.110 0.000 0.627 189 G HN 1.336 nan 8.290 nan 0.000 0.522 190 G N -1.330 107.320 108.800 -0.250 0.000 3.228 190 G HA2 0.514 4.694 3.960 0.368 0.000 0.245 190 G HA3 0.514 4.694 3.960 0.368 0.000 0.245 190 G C 0.159 174.898 174.900 -0.267 0.000 1.051 190 G CA 1.506 46.192 45.100 -0.689 0.000 0.809 190 G HN 1.272 nan 8.290 nan 0.000 0.531 191 T N 0.483 114.799 114.554 -0.396 0.000 3.047 191 T HA 0.499 5.070 4.350 0.368 0.000 0.340 191 T C -3.171 170.817 174.700 -1.187 0.000 1.421 191 T CA -0.876 60.846 62.100 -0.629 0.000 1.090 191 T CB 2.141 70.768 68.868 -0.403 0.000 1.292 191 T HN -0.176 nan 8.240 nan 0.000 0.480 192 P HA 0.343 nan 4.420 nan 0.000 0.261 192 P C -1.323 175.392 177.300 -0.975 0.000 1.183 192 P CA -0.138 61.845 63.100 -1.863 0.000 0.761 192 P CB 0.238 31.411 31.700 -0.878 0.000 0.785 193 L N 5.647 126.214 121.223 -1.094 0.000 2.543 193 L HA 0.476 5.037 4.340 0.368 0.000 0.265 193 L C -1.931 174.588 176.870 -0.585 0.000 0.945 193 L CA -0.490 54.022 54.840 -0.546 0.000 0.869 193 L CB 1.251 43.170 42.059 -0.233 0.000 1.294 193 L HN 0.235 nan 8.230 nan 0.000 0.405 194 Y N 5.342 125.602 120.300 -0.066 0.000 2.535 194 Y HA 0.335 5.106 4.550 0.368 0.000 0.341 194 Y C 0.879 176.753 175.900 -0.043 0.000 1.041 194 Y CA -0.668 57.432 58.100 0.001 0.000 1.307 194 Y CB 1.546 40.020 38.460 0.023 0.000 1.095 194 Y HN 0.707 nan 8.280 nan 0.000 0.534 195 M N 0.822 120.456 119.600 0.056 0.000 2.115 195 M HA -0.244 4.456 4.480 0.368 0.000 0.258 195 M C 0.830 177.154 176.300 0.039 0.000 1.071 195 M CA 2.393 57.685 55.300 -0.013 0.000 1.100 195 M CB 0.120 32.691 32.600 -0.049 0.000 1.292 195 M HN 0.627 nan 8.290 nan 0.000 0.415 196 D N -0.457 119.988 120.400 0.075 0.000 2.084 196 D HA -0.166 4.695 4.640 0.368 0.000 0.196 196 D C 1.995 178.337 176.300 0.069 0.000 0.985 196 D CA 1.347 55.391 54.000 0.073 0.000 0.826 196 D CB -0.533 40.312 40.800 0.076 0.000 0.978 196 D HN 0.384 nan 8.370 nan 0.000 0.456 197 R N 0.555 121.101 120.500 0.077 0.000 2.139 197 R HA -0.148 4.412 4.340 0.368 0.000 0.243 197 R C 1.416 177.728 176.300 0.022 0.000 1.145 197 R CA 1.334 57.455 56.100 0.035 0.000 0.976 197 R CB 0.003 30.302 30.300 -0.001 0.000 0.866 197 R HN 0.276 nan 8.270 nan 0.000 0.449 198 Q N -1.059 118.769 119.800 0.046 0.000 2.319 198 Q HA 0.135 4.696 4.340 0.368 0.000 0.202 198 Q C 0.447 176.458 176.000 0.019 0.000 0.896 198 Q CA 0.347 56.163 55.803 0.022 0.000 0.942 198 Q CB 1.062 29.810 28.738 0.015 0.000 1.083 198 Q HN 0.603 nan 8.270 nan 0.000 0.510 199 G N 1.939 110.772 108.800 0.055 0.000 2.305 199 G HA2 -0.285 3.895 3.960 0.368 0.000 0.287 199 G HA3 -0.285 3.895 3.960 0.368 0.000 0.287 199 G C 0.024 174.981 174.900 0.095 0.000 1.036 199 G CA 0.074 45.249 45.100 0.125 0.000 0.887 199 G HN 0.332 nan 8.290 nan 0.000 0.505 200 I N 0.124 120.713 120.570 0.032 0.000 2.529 200 I HA 0.180 4.571 4.170 0.368 0.000 0.284 200 I C 1.153 177.298 176.117 0.047 0.000 1.082 200 I CA -0.305 60.990 61.300 -0.008 0.000 1.406 200 I CB 0.770 38.708 38.000 -0.104 0.000 1.405 200 I HN 0.055 nan 8.210 nan 0.000 0.548 201 D N 5.388 125.831 120.400 0.073 0.000 2.338 201 D HA 0.208 5.069 4.640 0.368 0.000 0.224 201 D C 0.184 176.510 176.300 0.043 0.000 0.967 201 D CA 1.233 55.299 54.000 0.109 0.000 0.896 201 D CB 0.654 41.560 40.800 0.176 0.000 1.028 201 D HN 0.270 nan 8.370 nan 0.000 0.493 202 I N 1.124 121.679 120.570 -0.024 0.000 2.533 202 I HA 0.286 4.677 4.170 0.368 0.000 0.290 202 I C -1.192 174.807 176.117 -0.197 0.000 1.056 202 I CA -0.794 60.410 61.300 -0.160 0.000 1.057 202 I CB 2.816 40.752 38.000 -0.108 0.000 1.240 202 I HN -0.238 nan 8.210 nan 0.000 0.423 203 L N 8.202 129.233 121.223 -0.320 0.000 2.438 203 L HA 0.653 5.214 4.340 0.368 0.000 0.270 203 L C -1.439 175.189 176.870 -0.403 0.000 0.972 203 L CA -0.386 54.171 54.840 -0.471 0.000 0.831 203 L CB 1.492 43.083 42.059 -0.780 0.000 1.273 203 L HN 0.557 nan 8.230 nan 0.000 0.405 204 Y N 2.099 122.177 120.300 -0.371 0.000 2.581 204 Y HA 0.913 5.685 4.550 0.369 0.000 0.345 204 Y C -0.697 175.188 175.900 -0.025 0.000 1.036 204 Y CA -0.859 57.181 58.100 -0.101 0.000 1.042 204 Y CB 1.865 40.286 38.460 -0.066 0.000 1.289 204 Y HN 0.640 nan 8.280 nan 0.000 0.471 205 S N 0.207 116.038 115.700 0.218 0.000 2.656 205 S HA 0.824 5.515 4.470 0.368 0.000 0.273 205 S C -0.915 173.767 174.600 0.136 0.000 1.168 205 S CA -0.268 57.988 58.200 0.094 0.000 0.817 205 S CB 1.409 64.743 63.200 0.224 0.000 1.146 205 S HN 1.481 nan 8.310 nan 0.000 0.475 206 G N 0.546 109.379 108.800 0.055 0.000 2.454 206 G HA2 0.475 4.655 3.960 0.368 0.000 0.329 206 G HA3 0.475 4.655 3.960 0.368 0.000 0.329 206 G C 0.883 175.806 174.900 0.040 0.000 1.177 206 G CA 0.084 45.214 45.100 0.049 0.000 0.951 206 G HN 1.057 nan 8.290 nan 0.000 0.485 207 S N -0.323 115.402 115.700 0.041 0.000 2.453 207 S HA -0.146 4.545 4.470 0.368 0.000 0.231 207 S C 1.629 176.255 174.600 0.043 0.000 1.005 207 S CA 1.359 59.583 58.200 0.040 0.000 0.949 207 S CB -0.115 63.114 63.200 0.048 0.000 0.774 207 S HN 0.622 nan 8.310 nan 0.000 0.510 208 Q N 0.546 120.370 119.800 0.041 0.000 2.319 208 Q HA 0.370 4.930 4.340 0.368 0.000 0.202 208 Q C 1.230 177.256 176.000 0.044 0.000 0.896 208 Q CA 0.075 55.905 55.803 0.045 0.000 0.942 208 Q CB 0.130 28.896 28.738 0.046 0.000 1.083 208 Q HN 0.453 nan 8.270 nan 0.000 0.510 209 K N 0.769 121.191 120.400 0.037 0.000 3.946 209 K HA 0.411 4.951 4.320 0.368 0.000 0.173 209 K C 1.765 178.403 176.600 0.064 0.000 1.146 209 K CA 0.284 56.596 56.287 0.041 0.000 1.694 209 K CB -0.538 31.971 32.500 0.014 0.000 2.333 209 K HN 0.024 nan 8.250 nan 0.000 0.498 210 A N 1.270 124.129 122.820 0.064 0.000 2.019 210 A HA -0.123 4.417 4.320 0.368 0.000 0.219 210 A C 2.036 179.684 177.584 0.105 0.000 1.164 210 A CA 1.397 53.503 52.037 0.115 0.000 0.644 210 A CB -0.499 18.529 19.000 0.047 0.000 0.805 210 A HN 0.239 nan 8.150 nan 0.000 0.449 211 L N -0.601 120.664 121.223 0.070 0.000 2.217 211 L HA -0.049 4.512 4.340 0.368 0.000 0.211 211 L C 0.637 177.544 176.870 0.063 0.000 1.107 211 L CA 1.676 56.553 54.840 0.062 0.000 0.783 211 L CB -1.261 40.825 42.059 0.045 0.000 0.919 211 L HN 0.674 nan 8.230 nan 0.000 0.442 212 N N -2.172 116.566 118.700 0.063 0.000 2.776 212 N HA -0.187 4.773 4.740 0.368 0.000 0.250 212 N C 0.256 175.799 175.510 0.055 0.000 1.112 212 N CA 0.285 53.371 53.050 0.059 0.000 0.733 212 N CB -1.269 37.252 38.487 0.057 0.000 1.097 212 N HN 0.424 nan 8.380 nan 0.000 0.558 213 A N 0.288 123.141 122.820 0.055 0.000 2.271 213 A HA 0.660 5.200 4.320 0.368 0.000 0.288 213 A C -2.126 175.493 177.584 0.057 0.000 1.094 213 A CA -1.116 50.956 52.037 0.058 0.000 0.828 213 A CB 0.455 19.492 19.000 0.060 0.000 1.091 213 A HN -0.053 nan 8.150 nan 0.000 0.493 214 P HA 0.215 nan 4.420 nan 0.000 0.269 214 P C -2.499 174.836 177.300 0.058 0.000 1.215 214 P CA -0.889 62.246 63.100 0.057 0.000 0.780 214 P CB -0.193 31.542 31.700 0.058 0.000 0.898 215 P HA 0.095 nan 4.420 nan 0.000 0.269 215 P C 0.724 178.062 177.300 0.063 0.000 1.215 215 P CA 0.623 63.758 63.100 0.058 0.000 0.780 215 P CB 0.386 32.121 31.700 0.057 0.000 0.898 216 G N 0.332 109.173 108.800 0.067 0.000 2.624 216 G HA2 -0.101 4.080 3.960 0.368 0.000 0.190 216 G HA3 -0.101 4.080 3.960 0.368 0.000 0.190 216 G C 0.071 175.025 174.900 0.089 0.000 1.008 216 G CA 0.283 45.429 45.100 0.078 0.000 0.731 216 G HN 0.888 nan 8.290 nan 0.000 0.478 217 T N -0.498 114.104 114.554 0.081 0.000 2.924 217 T HA 0.820 5.391 4.350 0.368 0.000 0.291 217 T C -0.218 174.518 174.700 0.060 0.000 1.045 217 T CA 0.346 62.495 62.100 0.081 0.000 1.015 217 T CB 2.283 71.204 68.868 0.090 0.000 1.103 217 T HN 1.417 nan 8.240 nan 0.000 0.496 218 S N 0.834 116.561 115.700 0.044 0.000 2.588 218 S HA 0.719 5.409 4.470 0.368 0.000 0.275 218 S C -0.999 173.608 174.600 0.012 0.000 1.130 218 S CA -1.209 57.022 58.200 0.051 0.000 0.855 218 S CB 1.039 64.288 63.200 0.082 0.000 1.116 218 S HN 0.835 nan 8.310 nan 0.000 0.472 219 L N 2.011 123.266 121.223 0.054 0.000 2.307 219 L HA 0.708 5.268 4.340 0.368 0.000 0.284 219 L C -0.646 176.351 176.870 0.211 0.000 1.023 219 L CA -0.759 54.081 54.840 0.000 0.000 0.810 219 L CB 1.173 43.119 42.059 -0.188 0.000 1.231 219 L HN 0.712 nan 8.230 nan 0.000 0.423 220 I N 1.377 122.021 120.570 0.125 0.000 2.769 220 I HA 0.584 4.974 4.170 0.368 0.000 0.298 220 I C -0.777 175.406 176.117 0.110 0.000 1.128 220 I CA 0.005 61.386 61.300 0.134 0.000 1.031 220 I CB 2.485 40.470 38.000 -0.025 0.000 1.235 220 I HN 0.654 nan 8.210 nan 0.000 0.423 221 S N 4.844 120.503 115.700 -0.069 0.000 2.546 221 S HA 0.731 5.421 4.470 0.368 0.000 0.274 221 S C -1.623 172.750 174.600 -0.378 0.000 1.121 221 S CA -0.362 57.815 58.200 -0.038 0.000 0.887 221 S CB 0.984 64.325 63.200 0.235 0.000 1.094 221 S HN 0.357 nan 8.310 nan 0.000 0.474 222 F N 2.243 122.241 119.950 0.079 0.000 2.540 222 F HA 0.507 5.255 4.527 0.368 0.000 0.317 222 F C 0.827 176.651 175.800 0.040 0.000 1.104 222 F CA -0.645 57.388 58.000 0.054 0.000 0.913 222 F CB 2.125 41.155 39.000 0.049 0.000 1.170 222 F HN 0.596 nan 8.300 nan 0.000 0.450 223 S N 0.075 115.893 115.700 0.196 0.000 2.634 223 S HA 0.095 4.786 4.470 0.368 0.000 0.261 223 S C 0.811 175.466 174.600 0.092 0.000 1.271 223 S CA -0.217 58.053 58.200 0.117 0.000 0.985 223 S CB 1.035 64.286 63.200 0.085 0.000 0.968 223 S HN 0.775 nan 8.310 nan 0.000 0.568 224 D N 0.699 121.118 120.400 0.032 0.000 2.144 224 D HA -0.071 4.790 4.640 0.368 0.000 0.199 224 D C 2.204 178.495 176.300 -0.016 0.000 0.984 224 D CA 2.032 56.024 54.000 -0.013 0.000 0.834 224 D CB -0.410 40.371 40.800 -0.032 0.000 0.955 224 D HN 0.702 nan 8.370 nan 0.000 0.465 225 K N 0.356 120.752 120.400 -0.006 0.000 2.057 225 K HA 0.145 4.686 4.320 0.368 0.000 0.206 225 K C 2.248 178.871 176.600 0.039 0.000 1.050 225 K CA 1.457 57.740 56.287 -0.007 0.000 0.935 225 K CB -1.209 31.262 32.500 -0.048 0.000 0.715 225 K HN 0.292 nan 8.250 nan 0.000 0.439 226 A N 1.205 124.078 122.820 0.089 0.000 1.898 226 A HA -0.144 4.397 4.320 0.368 0.000 0.216 226 A C 2.315 179.956 177.584 0.095 0.000 1.181 226 A CA 2.107 54.231 52.037 0.146 0.000 0.620 226 A CB -0.362 18.807 19.000 0.282 0.000 0.819 226 A HN 0.594 nan 8.150 nan 0.000 0.442 227 K N 0.042 120.473 120.400 0.051 0.000 2.032 227 K HA -0.217 4.324 4.320 0.368 0.000 0.209 227 K C 2.016 178.602 176.600 -0.023 0.000 1.048 227 K CA 1.859 58.118 56.287 -0.046 0.000 0.927 227 K CB -0.237 32.166 32.500 -0.161 0.000 0.712 227 K HN 0.430 nan 8.250 nan 0.000 0.441 228 K N 0.661 121.040 120.400 -0.035 0.000 2.059 228 K HA -0.243 4.298 4.320 0.368 0.000 0.212 228 K C 2.200 178.827 176.600 0.045 0.000 1.050 228 K CA 2.078 58.361 56.287 -0.008 0.000 0.927 228 K CB -0.171 32.319 32.500 -0.015 0.000 0.714 228 K HN 0.017 nan 8.250 nan 0.000 0.447 229 K N 1.036 121.463 120.400 0.044 0.000 2.057 229 K HA -0.067 4.474 4.320 0.368 0.000 0.207 229 K C 1.872 178.494 176.600 0.038 0.000 1.049 229 K CA 1.549 57.861 56.287 0.041 0.000 0.931 229 K CB -0.034 32.492 32.500 0.044 0.000 0.714 229 K HN 0.087 nan 8.250 nan 0.000 0.440 230 M N -1.047 118.584 119.600 0.053 0.000 2.254 230 M HA -0.087 4.614 4.480 0.368 0.000 0.265 230 M C 1.227 177.539 176.300 0.020 0.000 1.066 230 M CA 1.269 56.576 55.300 0.012 0.000 1.123 230 M CB -0.099 32.476 32.600 -0.042 0.000 1.388 230 M HN 0.090 nan 8.290 nan 0.000 0.425 231 Y N -0.358 119.887 120.300 -0.092 0.000 2.517 231 Y HA 0.022 4.794 4.550 0.369 0.000 0.281 231 Y C 2.483 178.348 175.900 -0.058 0.000 1.125 231 Y CA 0.725 58.777 58.100 -0.079 0.000 1.283 231 Y CB -0.080 38.333 38.460 -0.078 0.000 1.042 231 Y HN 0.247 nan 8.280 nan 0.000 0.547 232 S N 0.065 115.816 115.700 0.085 0.000 2.554 232 S HA 0.162 4.852 4.470 0.368 0.000 0.226 232 S C 0.452 175.054 174.600 0.004 0.000 0.980 232 S CA -0.818 57.405 58.200 0.039 0.000 0.939 232 S CB -0.426 62.797 63.200 0.037 0.000 0.832 232 S HN 0.310 nan 8.310 nan 0.000 0.486 233 R N 0.096 120.585 120.500 -0.018 0.000 2.594 233 R HA 0.597 5.158 4.340 0.368 0.000 0.272 233 R C 1.104 177.378 176.300 -0.042 0.000 1.074 233 R CA 0.025 56.103 56.100 -0.036 0.000 1.105 233 R CB 0.233 30.496 30.300 -0.061 0.000 1.008 233 R HN 0.082 nan 8.270 nan 0.000 0.472 234 K N 1.876 122.254 120.400 -0.038 0.000 2.155 234 K HA -0.017 4.524 4.320 0.368 0.000 0.203 234 K C 0.947 177.518 176.600 -0.048 0.000 1.052 234 K CA 1.579 57.846 56.287 -0.033 0.000 0.948 234 K CB -0.472 32.016 32.500 -0.021 0.000 0.728 234 K HN 0.877 nan 8.250 nan 0.000 0.448 235 T N -0.832 113.676 114.554 -0.077 0.000 2.940 235 T HA 0.528 5.099 4.350 0.368 0.000 0.288 235 T C -0.361 174.258 174.700 -0.134 0.000 1.033 235 T CA -0.948 61.087 62.100 -0.107 0.000 1.033 235 T CB 1.859 70.636 68.868 -0.152 0.000 1.079 235 T HN 0.215 nan 8.240 nan 0.000 0.496 236 K N 1.867 122.191 120.400 -0.127 0.000 2.270 236 K HA 0.322 4.862 4.320 0.368 0.000 0.276 236 K C -2.373 174.096 176.600 -0.219 0.000 1.023 236 K CA -1.533 54.684 56.287 -0.117 0.000 0.955 236 K CB 0.185 32.663 32.500 -0.036 0.000 0.975 236 K HN 0.397 nan 8.250 nan 0.000 0.471 237 P HA -0.081 nan 4.420 nan 0.000 0.266 237 P C -0.026 177.185 177.300 -0.148 0.000 1.193 237 P CA 0.351 63.330 63.100 -0.202 0.000 0.770 237 P CB 0.288 31.930 31.700 -0.097 0.000 0.836 238 F N -0.561 119.396 119.950 0.011 0.000 2.269 238 F HA -0.103 4.643 4.527 0.366 0.000 0.301 238 F C 1.630 177.452 175.800 0.036 0.000 1.082 238 F CA 0.960 58.972 58.000 0.019 0.000 1.360 238 F CB 0.024 39.029 39.000 0.008 0.000 1.041 238 F HN 0.220 nan 8.300 nan 0.000 0.512 239 S N -0.816 114.998 115.700 0.189 0.000 2.462 239 S HA 0.208 4.898 4.470 0.368 0.000 0.294 239 S C 0.473 175.154 174.600 0.135 0.000 1.144 239 S CA -0.772 57.521 58.200 0.155 0.000 1.088 239 S CB 0.771 64.048 63.200 0.127 0.000 1.009 239 S HN 0.224 nan 8.310 nan 0.000 0.484 240 F N 5.061 125.017 119.950 0.010 0.000 2.179 240 F HA 0.094 4.821 4.527 0.333 0.000 0.292 240 F C 1.672 177.485 175.800 0.023 0.000 1.089 240 F CA 1.038 59.001 58.000 -0.061 0.000 1.295 240 F CB -0.472 38.435 39.000 -0.155 0.000 1.041 240 F HN 0.841 nan 8.300 nan 0.000 0.487 241 Y N 0.934 121.256 120.300 0.037 0.000 2.256 241 Y HA -0.142 4.621 4.550 0.355 0.000 0.288 241 Y C 1.338 177.218 175.900 -0.034 0.000 1.155 241 Y CA 1.755 59.835 58.100 -0.033 0.000 1.203 241 Y CB -0.283 38.148 38.460 -0.047 0.000 0.980 241 Y HN 0.126 nan 8.280 nan 0.000 0.530 242 L N -0.192 121.020 121.223 -0.018 0.000 2.808 242 L HA 0.115 4.675 4.340 0.368 0.000 0.246 242 L C 0.205 177.003 176.870 -0.121 0.000 1.153 242 L CA -0.141 54.645 54.840 -0.090 0.000 0.956 242 L CB -0.022 42.042 42.059 0.008 0.000 1.270 242 L HN -0.028 nan 8.230 nan 0.000 0.528 243 D N 1.303 121.597 120.400 -0.177 0.000 2.389 243 D HA -0.056 4.804 4.640 0.368 0.000 0.263 243 D C 1.105 177.293 176.300 -0.188 0.000 1.255 243 D CA 0.101 54.000 54.000 -0.170 0.000 0.914 243 D CB 1.337 42.035 40.800 -0.171 0.000 1.116 243 D HN 0.049 nan 8.370 nan 0.000 0.502 244 I N 5.381 125.841 120.570 -0.183 0.000 2.286 244 I HA -0.253 4.138 4.170 0.368 0.000 0.248 244 I C 2.216 178.225 176.117 -0.181 0.000 1.115 244 I CA 1.404 62.585 61.300 -0.198 0.000 1.392 244 I CB 0.047 37.861 38.000 -0.310 0.000 1.065 244 I HN 0.391 nan 8.210 nan 0.000 0.418 245 K N -0.932 119.309 120.400 -0.264 0.000 2.057 245 K HA -0.225 4.316 4.320 0.368 0.000 0.207 245 K C 2.045 178.504 176.600 -0.235 0.000 1.049 245 K CA 2.066 58.154 56.287 -0.332 0.000 0.931 245 K CB -0.418 31.795 32.500 -0.478 0.000 0.714 245 K HN 0.333 nan 8.250 nan 0.000 0.440 246 W N 0.999 122.088 121.300 -0.351 0.000 2.355 246 W HA -0.158 4.697 4.660 0.324 0.000 0.309 246 W C 1.963 178.251 176.519 -0.384 0.000 1.206 246 W CA 0.313 57.397 57.345 -0.435 0.000 1.284 246 W CB -0.562 28.402 29.460 -0.826 0.000 1.145 246 W HN -0.002 nan 8.180 nan 0.000 0.502 247 L N 0.429 121.545 121.223 -0.177 0.000 2.017 247 L HA -0.142 4.418 4.340 0.368 0.000 0.208 247 L C 2.512 179.512 176.870 0.217 0.000 1.073 247 L CA 2.189 57.047 54.840 0.029 0.000 0.745 247 L CB -1.945 40.097 42.059 -0.028 0.000 0.894 247 L HN 0.039 nan 8.230 nan 0.000 0.432 248 A N -0.306 122.578 122.820 0.107 0.000 1.903 248 A HA -0.316 4.225 4.320 0.368 0.000 0.219 248 A C 2.257 179.918 177.584 0.128 0.000 1.191 248 A CA 2.235 54.352 52.037 0.133 0.000 0.638 248 A CB -0.928 18.140 19.000 0.114 0.000 0.823 248 A HN 0.621 nan 8.150 nan 0.000 0.451 249 N N -1.317 117.426 118.700 0.071 0.000 2.058 249 N HA -0.191 4.770 4.740 0.368 0.000 0.191 249 N C 1.751 177.291 175.510 0.049 0.000 1.037 249 N CA 1.946 55.012 53.050 0.027 0.000 0.848 249 N CB -0.343 38.117 38.487 -0.044 0.000 1.021 249 N HN 0.433 nan 8.380 nan 0.000 0.422 250 F N 0.176 120.123 119.950 -0.004 0.000 2.186 250 F HA -0.041 4.718 4.527 0.387 0.000 0.299 250 F C 1.360 177.056 175.800 -0.173 0.000 1.090 250 F CA 1.027 58.987 58.000 -0.067 0.000 1.307 250 F CB -0.459 38.548 39.000 0.013 0.000 1.019 250 F HN 0.083 nan 8.300 nan 0.000 0.489 251 W N 0.972 122.264 121.300 -0.013 0.000 3.204 251 W HA 0.275 5.157 4.660 0.370 0.000 0.249 251 W C 1.572 178.011 176.519 -0.133 0.000 1.322 251 W CA 0.926 58.228 57.345 -0.072 0.000 1.593 251 W CB -0.589 28.906 29.460 0.058 0.000 1.122 251 W HN 0.242 nan 8.180 nan 0.000 0.710 252 G N -0.561 108.197 108.800 -0.070 0.000 2.225 252 G HA2 -0.328 3.853 3.960 0.368 0.000 0.264 252 G HA3 -0.328 3.853 3.960 0.368 0.000 0.264 252 G C 0.378 175.276 174.900 -0.004 0.000 1.060 252 G CA 0.196 45.233 45.100 -0.105 0.000 0.833 252 G HN 0.358 nan 8.290 nan 0.000 0.498 253 C N -0.488 118.839 119.300 0.044 0.000 2.906 253 C HA 0.340 5.021 4.460 0.368 0.000 0.274 253 C C 1.095 176.093 174.990 0.012 0.000 1.257 253 C CA -0.427 58.619 59.018 0.048 0.000 1.695 253 C CB -0.540 27.253 27.740 0.089 0.000 1.958 253 C HN 0.578 nan 8.230 nan 0.000 0.619 254 D N 1.228 121.625 120.400 -0.004 0.000 2.432 254 D HA 0.174 5.035 4.640 0.368 0.000 0.258 254 D C 0.722 177.001 176.300 -0.035 0.000 1.146 254 D CA -0.011 53.978 54.000 -0.019 0.000 1.015 254 D CB 0.612 41.397 40.800 -0.026 0.000 1.107 254 D HN 0.297 nan 8.370 nan 0.000 0.529 255 D N -0.651 119.728 120.400 -0.035 0.000 2.349 255 D HA -0.038 4.823 4.640 0.368 0.000 0.214 255 D C -0.139 176.137 176.300 -0.040 0.000 1.063 255 D CA 0.012 53.991 54.000 -0.036 0.000 0.847 255 D CB 0.411 41.192 40.800 -0.032 0.000 0.933 255 D HN 0.136 nan 8.370 nan 0.000 0.513 256 Q N 1.419 121.192 119.800 -0.046 0.000 2.306 256 Q HA 0.391 4.952 4.340 0.368 0.000 0.265 256 Q C -2.359 173.603 176.000 -0.063 0.000 1.022 256 Q CA -1.903 53.871 55.803 -0.049 0.000 0.853 256 Q CB 1.913 30.620 28.738 -0.051 0.000 1.327 256 Q HN 0.086 nan 8.270 nan 0.000 0.449 257 P HA 0.030 nan 4.420 nan 0.000 0.268 257 P C -0.628 176.629 177.300 -0.071 0.000 1.208 257 P CA 0.106 63.167 63.100 -0.065 0.000 0.777 257 P CB 0.590 32.275 31.700 -0.024 0.000 0.875 258 R N 1.679 122.099 120.500 -0.132 0.000 2.370 258 R HA 0.304 4.865 4.340 0.368 0.000 0.309 258 R C 0.556 176.923 176.300 0.112 0.000 1.059 258 R CA -0.043 55.989 56.100 -0.115 0.000 0.981 258 R CB -0.022 29.973 30.300 -0.508 0.000 0.972 258 R HN 0.550 nan 8.270 nan 0.000 0.437 259 M N 3.865 123.581 119.600 0.194 0.000 2.300 259 M HA 0.183 4.883 4.480 0.368 0.000 0.348 259 M C -0.811 175.754 176.300 0.441 0.000 1.151 259 M CA -0.957 54.505 55.300 0.270 0.000 1.046 259 M CB 1.029 33.712 32.600 0.139 0.000 1.647 259 M HN 0.620 nan 8.290 nan 0.000 0.451 260 Y N 3.686 124.179 120.300 0.322 0.000 2.729 260 Y HA -0.102 4.495 4.550 0.078 0.000 0.331 260 Y C 0.134 176.221 175.900 0.312 0.000 1.208 260 Y CA 1.041 59.281 58.100 0.233 0.000 1.521 260 Y CB 0.325 38.885 38.460 0.166 0.000 1.233 260 Y HN 0.897 nan 8.280 nan 0.000 0.539 261 H N 4.669 123.334 119.070 -0.676 0.000 2.311 261 H HA 0.183 4.965 4.556 0.377 0.000 0.289 261 H C -0.458 174.390 175.328 -0.801 0.000 1.022 261 H CA 1.034 56.781 56.048 -0.502 0.000 1.416 261 H CB 0.369 30.076 29.762 -0.091 0.000 1.480 261 H HN 0.740 nan 8.280 nan 0.000 0.609 262 H N -1.191 117.386 119.070 -0.822 0.000 2.985 262 H HA 0.345 5.118 4.556 0.361 0.000 0.360 262 H C -1.080 174.161 175.328 -0.145 0.000 1.221 262 H CA -0.656 55.131 56.048 -0.434 0.000 1.121 262 H CB 0.761 30.405 29.762 -0.196 0.000 1.854 262 H HN 0.181 nan 8.280 nan 0.000 0.551 263 T N 3.754 118.309 114.554 0.001 0.000 2.752 263 T HA 0.275 4.846 4.350 0.368 0.000 0.295 263 T C 1.093 175.714 174.700 -0.131 0.000 0.923 263 T CA -0.418 61.658 62.100 -0.040 0.000 1.112 263 T CB -0.656 68.271 68.868 0.098 0.000 0.884 263 T HN 0.439 nan 8.240 nan 0.000 0.525 264 I N 2.671 123.103 120.570 -0.231 0.000 2.779 264 I HA 0.327 4.717 4.170 0.368 0.000 0.285 264 I C -1.949 174.223 176.117 0.092 0.000 1.134 264 I CA -2.308 58.985 61.300 -0.011 0.000 1.398 264 I CB -0.300 37.757 38.000 0.095 0.000 1.404 264 I HN 0.281 nan 8.210 nan 0.000 0.587 265 P HA 0.090 nan 4.420 nan 0.000 0.244 265 P C 1.051 178.347 177.300 -0.005 0.000 1.769 265 P CA -0.178 62.975 63.100 0.089 0.000 1.102 265 P CB 0.611 32.388 31.700 0.128 0.000 1.937 266 V N 3.288 123.153 119.914 -0.082 0.000 2.250 266 V HA -0.300 4.041 4.120 0.368 0.000 0.253 266 V C 2.456 178.189 176.094 -0.602 0.000 1.065 266 V CA 1.918 64.057 62.300 -0.269 0.000 1.039 266 V CB -0.794 30.886 31.823 -0.238 0.000 0.647 266 V HN 0.338 nan 8.190 nan 0.000 0.446 267 I N -0.174 120.119 120.570 -0.462 0.000 2.252 267 I HA -0.161 4.230 4.170 0.368 0.000 0.245 267 I C 2.569 178.578 176.117 -0.180 0.000 1.102 267 I CA 1.670 62.707 61.300 -0.438 0.000 1.385 267 I CB -1.416 36.504 38.000 -0.134 0.000 1.064 267 I HN 0.303 nan 8.210 nan 0.000 0.414 268 S N 1.081 116.738 115.700 -0.071 0.000 2.399 268 S HA -0.072 4.619 4.470 0.368 0.000 0.231 268 S C 2.109 176.745 174.600 0.061 0.000 1.022 268 S CA 1.023 59.238 58.200 0.026 0.000 0.983 268 S CB -0.250 62.985 63.200 0.058 0.000 0.803 268 S HN 0.377 nan 8.310 nan 0.000 0.480 269 L N -0.117 121.128 121.223 0.038 0.000 2.093 269 L HA -0.103 4.458 4.340 0.368 0.000 0.208 269 L C 2.238 179.223 176.870 0.191 0.000 1.085 269 L CA 1.074 55.991 54.840 0.129 0.000 0.755 269 L CB -0.756 41.398 42.059 0.159 0.000 0.904 269 L HN 0.288 nan 8.230 nan 0.000 0.435 270 Y N 0.592 120.943 120.300 0.086 0.000 2.053 270 Y HA -0.261 4.511 4.550 0.370 0.000 0.277 270 Y C 3.028 178.964 175.900 0.059 0.000 1.159 270 Y CA 1.075 59.212 58.100 0.062 0.000 1.125 270 Y CB -1.329 37.159 38.460 0.047 0.000 0.969 270 Y HN 0.119 nan 8.280 nan 0.000 0.492 271 S N 0.068 115.908 115.700 0.234 0.000 2.370 271 S HA -0.185 4.505 4.470 0.368 0.000 0.226 271 S C 2.127 176.797 174.600 0.115 0.000 1.033 271 S CA 1.388 59.675 58.200 0.146 0.000 1.011 271 S CB -0.799 62.469 63.200 0.114 0.000 0.852 271 S HN 0.365 nan 8.310 nan 0.000 0.457 272 L N 2.260 123.553 121.223 0.117 0.000 2.027 272 L HA -0.006 4.555 4.340 0.368 0.000 0.206 272 L C 2.436 179.362 176.870 0.094 0.000 1.074 272 L CA 1.647 56.544 54.840 0.096 0.000 0.745 272 L CB -0.530 41.588 42.059 0.099 0.000 0.898 272 L HN 0.092 nan 8.230 nan 0.000 0.433 273 R N -0.073 120.500 120.500 0.122 0.000 2.103 273 R HA -0.253 4.308 4.340 0.368 0.000 0.242 273 R C 2.170 178.514 176.300 0.073 0.000 1.142 273 R CA 2.112 58.275 56.100 0.105 0.000 0.960 273 R CB -0.415 29.965 30.300 0.132 0.000 0.858 273 R HN 0.492 nan 8.270 nan 0.000 0.439 274 E N 0.027 120.273 120.200 0.077 0.000 2.152 274 E HA -0.074 4.497 4.350 0.368 0.000 0.192 274 E C 1.817 178.444 176.600 0.046 0.000 0.983 274 E CA 1.493 57.926 56.400 0.054 0.000 0.818 274 E CB -0.014 29.723 29.700 0.060 0.000 0.758 274 E HN 0.461 nan 8.360 nan 0.000 0.467 275 S N -0.596 115.136 115.700 0.054 0.000 2.436 275 S HA -0.035 4.656 4.470 0.368 0.000 0.228 275 S C 1.964 176.590 174.600 0.044 0.000 1.014 275 S CA 0.470 58.699 58.200 0.048 0.000 0.950 275 S CB -0.296 62.936 63.200 0.053 0.000 0.784 275 S HN 0.262 nan 8.310 nan 0.000 0.504 276 L N 1.043 122.291 121.223 0.042 0.000 2.156 276 L HA 0.122 4.682 4.340 0.368 0.000 0.208 276 L C 3.104 179.990 176.870 0.027 0.000 1.095 276 L CA 0.962 55.826 54.840 0.039 0.000 0.770 276 L CB -0.654 41.425 42.059 0.032 0.000 0.914 276 L HN 0.465 nan 8.230 nan 0.000 0.439 277 A N -0.319 122.511 122.820 0.017 0.000 1.969 277 A HA -0.155 4.385 4.320 0.368 0.000 0.218 277 A C 2.125 179.705 177.584 -0.007 0.000 1.169 277 A CA 1.204 53.238 52.037 -0.006 0.000 0.635 277 A CB -0.381 18.618 19.000 -0.001 0.000 0.810 277 A HN 0.235 nan 8.150 nan 0.000 0.445 278 L N -0.638 120.592 121.223 0.012 0.000 2.027 278 L HA -0.017 4.544 4.340 0.368 0.000 0.206 278 L C 2.298 179.181 176.870 0.021 0.000 1.074 278 L CA 1.600 56.450 54.840 0.015 0.000 0.745 278 L CB -0.680 41.395 42.059 0.027 0.000 0.898 278 L HN 0.491 nan 8.230 nan 0.000 0.433 279 I N -1.115 119.480 120.570 0.041 0.000 2.546 279 I HA -0.215 4.175 4.170 0.368 0.000 0.255 279 I C 2.303 178.469 176.117 0.082 0.000 1.163 279 I CA 0.974 62.312 61.300 0.063 0.000 1.457 279 I CB -0.001 38.048 38.000 0.081 0.000 1.092 279 I HN 0.211 nan 8.210 nan 0.000 0.434 280 A N -0.002 122.834 122.820 0.025 0.000 1.929 280 A HA -0.196 4.345 4.320 0.368 0.000 0.216 280 A C 2.136 179.643 177.584 -0.128 0.000 1.176 280 A CA 1.472 53.426 52.037 -0.139 0.000 0.628 280 A CB -0.484 18.364 19.000 -0.253 0.000 0.816 280 A HN 0.482 nan 8.150 nan 0.000 0.444 281 E N -0.775 119.384 120.200 -0.067 0.000 2.051 281 E HA -0.224 4.347 4.350 0.368 0.000 0.192 281 E C 2.282 178.861 176.600 -0.034 0.000 0.991 281 E CA 1.337 57.706 56.400 -0.052 0.000 0.799 281 E CB -0.112 29.568 29.700 -0.032 0.000 0.748 281 E HN 0.751 nan 8.360 nan 0.000 0.449 282 Q N -0.199 119.592 119.800 -0.015 0.000 2.046 282 Q HA -0.042 4.519 4.340 0.368 0.000 0.200 282 Q C 0.240 176.231 176.000 -0.015 0.000 0.975 282 Q CA 1.123 56.920 55.803 -0.009 0.000 0.836 282 Q CB 0.250 28.990 28.738 0.003 0.000 0.896 282 Q HN 0.253 nan 8.270 nan 0.000 0.428 283 G N -0.660 108.142 108.800 0.004 0.000 2.911 283 G HA2 -0.189 3.992 3.960 0.368 0.000 0.686 283 G HA3 -0.189 3.992 3.960 0.368 0.000 0.686 283 G C -0.049 174.787 174.900 -0.107 0.000 1.136 283 G CA -0.192 44.919 45.100 0.018 0.000 0.764 283 G HN 0.272 nan 8.290 nan 0.000 0.626 284 L N 0.885 121.975 121.223 -0.221 0.000 1.990 284 L HA -0.125 4.436 4.340 0.368 0.000 0.213 284 L C 2.895 179.106 176.870 -1.098 0.000 1.072 284 L CA 2.464 56.856 54.840 -0.746 0.000 0.755 284 L CB -0.263 41.156 42.059 -1.067 0.000 0.889 284 L HN 0.859 nan 8.230 nan 0.000 0.432 285 E N -0.373 119.350 120.200 -0.796 0.000 2.153 285 E HA -0.184 4.386 4.350 0.368 0.000 0.194 285 E C 1.881 178.398 176.600 -0.138 0.000 0.988 285 E CA 0.935 57.060 56.400 -0.459 0.000 0.811 285 E CB -0.083 29.518 29.700 -0.165 0.000 0.746 285 E HN 0.520 nan 8.360 nan 0.000 0.466 286 N N 0.338 118.963 118.700 -0.125 0.000 2.244 286 N HA -0.118 4.842 4.740 0.368 0.000 0.183 286 N C 1.855 177.375 175.510 0.017 0.000 1.016 286 N CA 0.782 53.815 53.050 -0.028 0.000 0.866 286 N CB -0.194 38.277 38.487 -0.026 0.000 0.980 286 N HN -0.013 nan 8.380 nan 0.000 0.430 287 S N -0.021 115.659 115.700 -0.035 0.000 2.387 287 S HA -0.054 4.637 4.470 0.368 0.000 0.226 287 S C 1.422 176.230 174.600 0.347 0.000 1.026 287 S CA 0.571 58.846 58.200 0.125 0.000 0.972 287 S CB -0.163 63.061 63.200 0.041 0.000 0.814 287 S HN 0.379 nan 8.310 nan 0.000 0.477 288 W N 2.015 123.362 121.300 0.079 0.000 2.425 288 W HA 0.161 5.042 4.660 0.367 0.000 0.277 288 W C 2.525 179.093 176.519 0.081 0.000 1.231 288 W CA 0.121 57.492 57.345 0.044 0.000 1.248 288 W CB -0.922 28.534 29.460 -0.006 0.000 1.117 288 W HN 0.375 nan 8.180 nan 0.000 0.568 289 R N 0.611 121.281 120.500 0.284 0.000 2.080 289 R HA -0.105 4.456 4.340 0.368 0.000 0.222 289 R C 2.221 178.600 176.300 0.131 0.000 1.107 289 R CA 1.149 57.354 56.100 0.176 0.000 0.980 289 R CB -0.582 29.789 30.300 0.118 0.000 0.879 289 R HN 0.106 nan 8.270 nan 0.000 0.439 290 Q N -0.170 119.702 119.800 0.119 0.000 2.112 290 Q HA -0.242 4.319 4.340 0.368 0.000 0.206 290 Q C 1.456 177.459 176.000 0.004 0.000 0.987 290 Q CA 2.063 57.889 55.803 0.037 0.000 0.858 290 Q CB -0.072 28.666 28.738 0.001 0.000 0.905 290 Q HN 0.535 nan 8.270 nan 0.000 0.420 291 H N -0.649 118.460 119.070 0.065 0.000 2.395 291 H HA -0.000 4.777 4.556 0.368 0.000 0.299 291 H C 2.127 177.470 175.328 0.024 0.000 1.070 291 H CA 1.586 57.663 56.048 0.049 0.000 1.356 291 H CB 0.023 29.828 29.762 0.072 0.000 1.401 291 H HN 0.163 nan 8.280 nan 0.000 0.524 292 R N 0.863 121.460 120.500 0.162 0.000 2.081 292 R HA -0.136 4.425 4.340 0.368 0.000 0.235 292 R C 1.643 177.965 176.300 0.036 0.000 1.131 292 R CA 1.677 57.828 56.100 0.085 0.000 0.960 292 R CB 0.086 30.443 30.300 0.095 0.000 0.856 292 R HN 0.458 nan 8.270 nan 0.000 0.436 293 E N -0.739 119.482 120.200 0.035 0.000 2.216 293 E HA -0.088 4.483 4.350 0.368 0.000 0.192 293 E C 1.732 178.337 176.600 0.009 0.000 0.988 293 E CA 0.778 57.186 56.400 0.014 0.000 0.834 293 E CB 0.129 29.828 29.700 -0.001 0.000 0.772 293 E HN 0.415 nan 8.360 nan 0.000 0.479 294 A N 1.360 124.177 122.820 -0.006 0.000 1.898 294 A HA 0.067 4.608 4.320 0.368 0.000 0.214 294 A C 2.350 179.921 177.584 -0.022 0.000 1.183 294 A CA 1.202 53.244 52.037 0.009 0.000 0.622 294 A CB -0.408 18.567 19.000 -0.042 0.000 0.824 294 A HN 0.262 nan 8.150 nan 0.000 0.444 295 A N 0.182 122.940 122.820 -0.103 0.000 1.877 295 A HA 0.146 4.687 4.320 0.368 0.000 0.216 295 A C 2.510 179.711 177.584 -0.639 0.000 1.186 295 A CA 2.157 53.989 52.037 -0.341 0.000 0.620 295 A CB -1.111 17.743 19.000 -0.244 0.000 0.822 295 A HN 1.057 nan 8.150 nan 0.000 0.443 296 A N -1.707 120.939 122.820 -0.291 0.000 1.940 296 A HA -0.138 4.403 4.320 0.368 0.000 0.219 296 A C 2.151 179.726 177.584 -0.016 0.000 1.176 296 A CA 1.787 53.749 52.037 -0.124 0.000 0.631 296 A CB -0.776 18.231 19.000 0.012 0.000 0.814 296 A HN 0.733 nan 8.150 nan 0.000 0.446 297 Y N -0.135 120.097 120.300 -0.114 0.000 2.200 297 Y HA -0.094 4.677 4.550 0.368 0.000 0.290 297 Y C 1.975 177.841 175.900 -0.057 0.000 1.137 297 Y CA 1.512 59.575 58.100 -0.062 0.000 1.163 297 Y CB -0.392 38.037 38.460 -0.052 0.000 0.988 297 Y HN 0.248 nan 8.280 nan 0.000 0.518 298 L N -0.234 120.904 121.223 -0.141 0.000 2.046 298 L HA -0.213 4.348 4.340 0.368 0.000 0.208 298 L C 2.281 179.114 176.870 -0.062 0.000 1.077 298 L CA 2.138 56.881 54.840 -0.163 0.000 0.747 298 L CB -0.864 41.137 42.059 -0.097 0.000 0.896 298 L HN 0.343 nan 8.230 nan 0.000 0.432 299 H N -1.413 117.626 119.070 -0.052 0.000 2.321 299 H HA -0.081 4.695 4.556 0.368 0.000 0.300 299 H C 2.084 177.375 175.328 -0.062 0.000 1.087 299 H CA 0.665 56.688 56.048 -0.042 0.000 1.319 299 H CB -0.365 29.390 29.762 -0.012 0.000 1.379 299 H HN 0.526 nan 8.280 nan 0.000 0.501 300 G N 0.452 109.283 108.800 0.052 0.000 2.422 300 G HA2 -0.283 3.898 3.960 0.368 0.000 0.218 300 G HA3 -0.283 3.898 3.960 0.368 0.000 0.218 300 G C 1.752 176.608 174.900 -0.073 0.000 1.146 300 G CA 0.571 45.667 45.100 -0.006 0.000 0.769 300 G HN 0.243 nan 8.290 nan 0.000 0.547 301 R N -0.447 119.954 120.500 -0.166 0.000 2.119 301 R HA 0.247 4.807 4.340 0.368 0.000 0.222 301 R C 2.461 178.687 176.300 -0.123 0.000 1.088 301 R CA 0.455 56.429 56.100 -0.209 0.000 0.984 301 R CB -0.235 29.823 30.300 -0.405 0.000 0.884 301 R HN 0.378 nan 8.270 nan 0.000 0.447 302 L N -0.185 120.990 121.223 -0.080 0.000 2.095 302 L HA -0.092 4.468 4.340 0.368 0.000 0.204 302 L C 2.223 179.065 176.870 -0.046 0.000 1.080 302 L CA 1.213 56.021 54.840 -0.054 0.000 0.759 302 L CB -0.284 41.763 42.059 -0.020 0.000 0.914 302 L HN 0.225 nan 8.230 nan 0.000 0.439 303 Q N -0.136 119.644 119.800 -0.033 0.000 2.224 303 Q HA -0.099 4.462 4.340 0.368 0.000 0.203 303 Q C 2.294 178.274 176.000 -0.032 0.000 0.970 303 Q CA 1.179 56.964 55.803 -0.030 0.000 0.865 303 Q CB -0.152 28.575 28.738 -0.019 0.000 0.922 303 Q HN 0.528 nan 8.270 nan 0.000 0.445 304 A N 0.483 123.279 122.820 -0.040 0.000 2.119 304 A HA -0.052 4.489 4.320 0.368 0.000 0.217 304 A C 1.812 179.372 177.584 -0.040 0.000 1.153 304 A CA 0.674 52.688 52.037 -0.038 0.000 0.692 304 A CB -0.235 18.738 19.000 -0.045 0.000 0.799 304 A HN 0.279 nan 8.150 nan 0.000 0.458 305 L N -1.862 119.332 121.223 -0.050 0.000 2.446 305 L HA 0.162 4.723 4.340 0.368 0.000 0.219 305 L C 1.747 178.589 176.870 -0.047 0.000 1.116 305 L CA 0.736 55.545 54.840 -0.053 0.000 0.844 305 L CB -0.073 41.943 42.059 -0.070 0.000 0.970 305 L HN 0.574 nan 8.230 nan 0.000 0.457 306 G N 0.130 108.905 108.800 -0.041 0.000 2.179 306 G HA2 -0.219 3.962 3.960 0.368 0.000 0.220 306 G HA3 -0.219 3.962 3.960 0.368 0.000 0.220 306 G C 0.128 175.001 174.900 -0.044 0.000 0.990 306 G CA -0.450 44.629 45.100 -0.035 0.000 0.646 306 G HN 0.146 nan 8.290 nan 0.000 0.517 307 L N 1.097 122.288 121.223 -0.054 0.000 2.395 307 L HA 0.535 5.096 4.340 0.368 0.000 0.269 307 L C 0.987 177.834 176.870 -0.039 0.000 1.133 307 L CA -0.669 54.137 54.840 -0.057 0.000 0.812 307 L CB 1.166 43.185 42.059 -0.068 0.000 1.125 307 L HN 0.507 nan 8.230 nan 0.000 0.452 308 Q N 2.799 122.581 119.800 -0.029 0.000 2.282 308 Q HA 0.597 5.158 4.340 0.368 0.000 0.260 308 Q C -1.186 174.808 176.000 -0.009 0.000 0.964 308 Q CA -0.786 55.004 55.803 -0.021 0.000 0.880 308 Q CB 1.800 30.529 28.738 -0.013 0.000 1.286 308 Q HN 0.486 nan 8.270 nan 0.000 0.445 309 L N 2.841 124.045 121.223 -0.033 0.000 2.397 309 L HA 0.153 4.714 4.340 0.368 0.000 0.271 309 L C 0.713 177.596 176.870 0.022 0.000 1.148 309 L CA -0.433 54.389 54.840 -0.031 0.000 0.825 309 L CB 0.280 42.258 42.059 -0.136 0.000 1.117 309 L HN 0.785 nan 8.230 nan 0.000 0.456 310 F N 2.966 122.862 119.950 -0.090 0.000 2.146 310 F HA -0.044 4.704 4.527 0.368 0.000 0.298 310 F C 1.037 176.791 175.800 -0.077 0.000 1.096 310 F CA 0.677 58.632 58.000 -0.075 0.000 1.275 310 F CB 0.358 39.316 39.000 -0.070 0.000 1.008 310 F HN 0.086 nan 8.300 nan 0.000 0.480 311 V N 2.126 122.017 119.914 -0.039 0.000 2.368 311 V HA 0.078 4.419 4.120 0.368 0.000 0.266 311 V C 0.911 176.918 176.094 -0.145 0.000 1.045 311 V CA -0.371 61.849 62.300 -0.133 0.000 0.899 311 V CB 1.084 32.873 31.823 -0.057 0.000 1.006 311 V HN 0.127 nan 8.190 nan 0.000 0.470 312 K N 2.186 122.490 120.400 -0.159 0.000 2.001 312 K HA -0.050 4.491 4.320 0.368 0.000 0.208 312 K C 1.067 177.606 176.600 -0.102 0.000 1.048 312 K CA 0.940 57.152 56.287 -0.125 0.000 0.932 312 K CB -0.003 32.427 32.500 -0.116 0.000 0.715 312 K HN 0.716 nan 8.250 nan 0.000 0.437 313 D N 0.147 120.490 120.400 -0.095 0.000 2.382 313 D HA -0.003 4.858 4.640 0.368 0.000 0.259 313 D C -1.959 174.295 176.300 -0.077 0.000 1.224 313 D CA -1.548 52.407 54.000 -0.075 0.000 0.894 313 D CB 1.286 42.043 40.800 -0.072 0.000 1.127 313 D HN -0.059 nan 8.370 nan 0.000 0.487 314 P HA -0.076 nan 4.420 nan 0.000 0.220 314 P C 0.864 178.152 177.300 -0.021 0.000 1.148 314 P CA 0.873 63.953 63.100 -0.032 0.000 0.803 314 P CB 0.222 31.923 31.700 0.001 0.000 0.782 315 A N -0.867 121.931 122.820 -0.036 0.000 2.067 315 A HA -0.070 4.471 4.320 0.368 0.000 0.219 315 A C 1.862 179.399 177.584 -0.079 0.000 1.158 315 A CA 1.127 53.137 52.037 -0.044 0.000 0.661 315 A CB -1.307 17.666 19.000 -0.044 0.000 0.801 315 A HN 0.184 nan 8.150 nan 0.000 0.452 316 L N -0.990 120.170 121.223 -0.105 0.000 2.667 316 L HA 0.181 4.741 4.340 0.368 0.000 0.232 316 L C 0.487 177.299 176.870 -0.097 0.000 1.138 316 L CA -0.273 54.476 54.840 -0.152 0.000 0.921 316 L CB 0.075 42.005 42.059 -0.215 0.000 1.180 316 L HN 0.178 nan 8.230 nan 0.000 0.487 317 R N 0.908 121.375 120.500 -0.055 0.000 2.308 317 R HA 0.310 4.870 4.340 0.368 0.000 0.305 317 R C -0.577 175.721 176.300 -0.003 0.000 1.053 317 R CA -0.753 55.338 56.100 -0.016 0.000 0.957 317 R CB 1.436 31.742 30.300 0.010 0.000 1.022 317 R HN -0.082 nan 8.270 nan 0.000 0.461 318 L N 6.536 127.755 121.223 -0.006 0.000 2.369 318 L HA 0.241 4.802 4.340 0.368 0.000 0.279 318 L C -1.975 174.911 176.870 0.027 0.000 1.108 318 L CA -1.846 52.974 54.840 -0.035 0.000 0.852 318 L CB 1.195 43.224 42.059 -0.051 0.000 1.169 318 L HN 0.499 nan 8.230 nan 0.000 0.452 319 P HA -0.067 nan 4.420 nan 0.000 0.221 319 P C 1.189 178.540 177.300 0.084 0.000 1.150 319 P CA 1.282 64.419 63.100 0.061 0.000 0.800 319 P CB 0.029 31.763 31.700 0.056 0.000 0.787 320 T N -4.141 110.447 114.554 0.056 0.000 3.023 320 T HA 0.082 4.653 4.350 0.368 0.000 0.266 320 T C 0.627 175.367 174.700 0.068 0.000 1.093 320 T CA 0.400 62.553 62.100 0.087 0.000 1.129 320 T CB -0.513 68.365 68.868 0.018 0.000 0.899 320 T HN -0.155 nan 8.240 nan 0.000 0.491 321 V N 1.691 121.637 119.914 0.053 0.000 2.532 321 V HA 0.412 4.753 4.120 0.368 0.000 0.294 321 V C -0.680 175.455 176.094 0.069 0.000 1.036 321 V CA -0.875 61.459 62.300 0.056 0.000 0.876 321 V CB 1.755 33.608 31.823 0.050 0.000 1.012 321 V HN 0.252 nan 8.190 nan 0.000 0.432 322 T N 3.269 117.872 114.554 0.081 0.000 2.771 322 T HA 0.498 5.069 4.350 0.368 0.000 0.281 322 T C 0.261 174.988 174.700 0.045 0.000 0.982 322 T CA -0.377 61.785 62.100 0.103 0.000 0.978 322 T CB 1.205 70.180 68.868 0.179 0.000 0.930 322 T HN 0.828 nan 8.240 nan 0.000 0.447 323 T N 0.850 115.425 114.554 0.036 0.000 2.744 323 T HA 0.610 5.181 4.350 0.368 0.000 0.291 323 T C -0.096 174.622 174.700 0.030 0.000 0.957 323 T CA -0.766 61.329 62.100 -0.010 0.000 1.002 323 T CB 0.686 69.526 68.868 -0.046 0.000 0.919 323 T HN 0.274 nan 8.240 nan 0.000 0.468 324 V N 2.632 122.535 119.914 -0.018 0.000 2.435 324 V HA 0.674 5.014 4.120 0.368 0.000 0.290 324 V C 0.736 176.826 176.094 -0.006 0.000 1.030 324 V CA -1.272 61.030 62.300 0.004 0.000 0.881 324 V CB 1.222 33.035 31.823 -0.017 0.000 0.983 324 V HN 1.219 nan 8.190 nan 0.000 0.445 325 A N 4.601 127.463 122.820 0.070 0.000 2.492 325 A HA 0.462 5.003 4.320 0.368 0.000 0.254 325 A C 0.103 177.696 177.584 0.016 0.000 1.091 325 A CA -0.161 51.927 52.037 0.085 0.000 0.768 325 A CB 0.119 19.213 19.000 0.158 0.000 1.028 325 A HN 0.771 nan 8.150 nan 0.000 0.498 326 V N 6.265 126.183 119.914 0.007 0.000 2.485 326 V HA 0.118 4.458 4.120 0.368 0.000 0.287 326 V C -1.501 174.612 176.094 0.031 0.000 1.022 326 V CA -0.806 61.508 62.300 0.023 0.000 1.067 326 V CB 0.054 31.929 31.823 0.088 0.000 0.967 326 V HN 0.874 nan 8.190 nan 0.000 0.479 327 P HA 0.187 nan 4.420 nan 0.000 0.268 327 P C -0.205 177.187 177.300 0.153 0.000 1.205 327 P CA -0.134 62.962 63.100 -0.007 0.000 0.771 327 P CB 0.616 32.184 31.700 -0.220 0.000 0.858 328 A N 2.231 125.139 122.820 0.146 0.000 2.498 328 A HA 0.429 4.969 4.320 0.368 0.000 0.239 328 A C 1.437 179.154 177.584 0.221 0.000 1.068 328 A CA 0.574 52.702 52.037 0.152 0.000 0.766 328 A CB -1.138 17.918 19.000 0.094 0.000 1.003 328 A HN 0.966 nan 8.150 nan 0.000 0.497 329 G N -0.118 108.766 108.800 0.140 0.000 2.136 329 G HA2 -0.212 3.969 3.960 0.368 0.000 0.242 329 G HA3 -0.212 3.969 3.960 0.368 0.000 0.242 329 G C -0.311 174.537 174.900 -0.088 0.000 0.989 329 G CA 0.722 45.837 45.100 0.025 0.000 0.682 329 G HN 0.931 nan 8.290 nan 0.000 0.522 330 Y N -0.266 120.047 120.300 0.022 0.000 2.442 330 Y HA 0.558 5.328 4.550 0.368 0.000 0.344 330 Y C -0.186 175.737 175.900 0.037 0.000 0.976 330 Y CA -1.424 56.690 58.100 0.023 0.000 1.040 330 Y CB 1.845 40.325 38.460 0.032 0.000 1.228 330 Y HN 0.071 nan 8.280 nan 0.000 0.451 331 D N 3.241 123.723 120.400 0.137 0.000 2.317 331 D HA -0.010 4.851 4.640 0.368 0.000 0.252 331 D C 0.890 177.241 176.300 0.086 0.000 1.174 331 D CA -0.490 53.537 54.000 0.045 0.000 0.866 331 D CB 0.637 41.393 40.800 -0.073 0.000 1.127 331 D HN 0.750 nan 8.370 nan 0.000 0.467 332 W N 5.105 126.454 121.300 0.081 0.000 2.342 332 W HA -0.170 4.710 4.660 0.368 0.000 0.297 332 W C 1.077 177.634 176.519 0.063 0.000 1.213 332 W CA 0.170 57.549 57.345 0.057 0.000 1.251 332 W CB -0.524 28.948 29.460 0.020 0.000 1.136 332 W HN 0.365 nan 8.180 nan 0.000 0.526 333 R N 0.809 120.802 120.500 -0.845 0.000 2.081 333 R HA -0.136 4.425 4.340 0.368 0.000 0.235 333 R C 1.901 178.065 176.300 -0.227 0.000 1.131 333 R CA 1.996 57.611 56.100 -0.808 0.000 0.960 333 R CB -0.467 29.259 30.300 -0.956 0.000 0.856 333 R HN 0.068 nan 8.270 nan 0.000 0.436 334 D N 0.692 121.020 120.400 -0.120 0.000 2.117 334 D HA -0.142 4.719 4.640 0.368 0.000 0.197 334 D C 1.930 178.318 176.300 0.147 0.000 0.987 334 D CA 1.149 55.175 54.000 0.042 0.000 0.829 334 D CB -0.154 40.683 40.800 0.062 0.000 0.961 334 D HN 0.217 nan 8.370 nan 0.000 0.460 335 I N 0.430 121.092 120.570 0.153 0.000 2.142 335 I HA -0.230 4.161 4.170 0.368 0.000 0.240 335 I C 2.524 178.766 176.117 0.209 0.000 1.078 335 I CA 0.665 62.074 61.300 0.182 0.000 1.343 335 I CB -0.259 37.835 38.000 0.157 0.000 1.046 335 I HN -0.122 nan 8.210 nan 0.000 0.405 336 V N 0.168 120.207 119.914 0.208 0.000 2.287 336 V HA -0.292 4.049 4.120 0.368 0.000 0.248 336 V C 2.573 178.772 176.094 0.175 0.000 1.053 336 V CA 2.197 64.624 62.300 0.213 0.000 1.027 336 V CB -0.498 31.511 31.823 0.310 0.000 0.646 336 V HN 0.374 nan 8.190 nan 0.000 0.447 337 S N -1.471 114.311 115.700 0.137 0.000 2.359 337 S HA -0.249 4.441 4.470 0.368 0.000 0.224 337 S C 1.835 176.538 174.600 0.172 0.000 1.035 337 S CA 1.981 60.251 58.200 0.116 0.000 1.018 337 S CB -0.470 62.774 63.200 0.074 0.000 0.876 337 S HN 0.690 nan 8.310 nan 0.000 0.448 338 Y N 2.105 122.485 120.300 0.132 0.000 2.165 338 Y HA -0.196 4.574 4.550 0.368 0.000 0.286 338 Y C 2.234 178.298 175.900 0.273 0.000 1.155 338 Y CA 1.368 59.593 58.100 0.208 0.000 1.164 338 Y CB -0.424 38.104 38.460 0.114 0.000 0.978 338 Y HN 0.027 nan 8.280 nan 0.000 0.513 339 V N -0.205 119.925 119.914 0.361 0.000 2.343 339 V HA -0.281 4.059 4.120 0.368 0.000 0.247 339 V C 2.215 178.439 176.094 0.218 0.000 1.051 339 V CA 1.948 64.428 62.300 0.301 0.000 1.036 339 V CB -0.650 31.291 31.823 0.197 0.000 0.654 339 V HN 0.491 nan 8.190 nan 0.000 0.451 340 I N 0.158 120.810 120.570 0.136 0.000 2.333 340 I HA -0.131 4.260 4.170 0.368 0.000 0.246 340 I C 1.994 178.107 176.117 -0.007 0.000 1.106 340 I CA 1.599 62.943 61.300 0.073 0.000 1.411 340 I CB -0.383 37.653 38.000 0.060 0.000 1.082 340 I HN 0.237 nan 8.210 nan 0.000 0.420 341 D N -0.477 119.885 120.400 -0.064 0.000 2.178 341 D HA -0.156 4.705 4.640 0.368 0.000 0.202 341 D C 1.909 177.924 176.300 -0.476 0.000 0.974 341 D CA 1.377 55.230 54.000 -0.246 0.000 0.841 341 D CB -0.146 40.490 40.800 -0.273 0.000 0.953 341 D HN 0.522 nan 8.370 nan 0.000 0.478 342 H N -2.240 116.649 119.070 -0.301 0.000 2.615 342 H HA 0.156 4.933 4.556 0.368 0.000 0.275 342 H C 0.879 175.894 175.328 -0.521 0.000 0.981 342 H CA 0.309 56.069 56.048 -0.480 0.000 1.252 342 H CB 0.491 29.762 29.762 -0.818 0.000 1.447 342 H HN 0.129 nan 8.280 nan 0.000 0.498 343 F N 0.559 120.493 119.950 -0.027 0.000 2.706 343 F HA 0.159 4.907 4.527 0.368 0.000 0.313 343 F C 0.221 176.022 175.800 0.002 0.000 1.096 343 F CA -0.262 57.743 58.000 0.009 0.000 1.219 343 F CB 0.760 39.788 39.000 0.047 0.000 1.051 343 F HN -0.107 nan 8.300 nan 0.000 0.568 344 D N 1.423 121.882 120.400 0.098 0.000 2.870 344 D HA -0.199 4.662 4.640 0.368 0.000 0.228 344 D C -0.118 176.234 176.300 0.088 0.000 1.147 344 D CA 0.697 54.731 54.000 0.057 0.000 0.757 344 D CB -1.468 39.346 40.800 0.024 0.000 1.091 344 D HN 0.262 nan 8.370 nan 0.000 0.429 345 I N 0.789 121.432 120.570 0.121 0.000 2.433 345 I HA 0.176 4.567 4.170 0.368 0.000 0.292 345 I C 0.581 176.754 176.117 0.093 0.000 1.001 345 I CA -0.645 60.718 61.300 0.104 0.000 1.119 345 I CB 2.305 40.371 38.000 0.111 0.000 1.289 345 I HN -0.141 nan 8.210 nan 0.000 0.438 346 E N 7.256 127.502 120.200 0.077 0.000 2.227 346 E HA 0.551 5.122 4.350 0.368 0.000 0.282 346 E C -1.140 175.506 176.600 0.077 0.000 1.015 346 E CA -0.461 55.986 56.400 0.078 0.000 0.823 346 E CB 1.363 31.105 29.700 0.069 0.000 1.081 346 E HN 0.566 nan 8.360 nan 0.000 0.396 347 I N -0.190 120.433 120.570 0.088 0.000 3.239 347 I HA 0.546 4.936 4.170 0.368 0.000 0.314 347 I C -0.718 175.454 176.117 0.092 0.000 1.126 347 I CA -1.208 60.139 61.300 0.078 0.000 0.973 347 I CB 1.978 40.021 38.000 0.072 0.000 1.252 347 I HN 0.319 nan 8.210 nan 0.000 0.463 348 M N 1.019 120.657 119.600 0.062 0.000 2.777 348 M HA 0.561 5.262 4.480 0.368 0.000 0.307 348 M C 0.379 176.666 176.300 -0.022 0.000 1.228 348 M CA -0.462 54.865 55.300 0.045 0.000 0.871 348 M CB 1.425 34.027 32.600 0.003 0.000 1.721 348 M HN 0.958 nan 8.290 nan 0.000 0.487 349 G N -0.253 108.444 108.800 -0.172 0.000 2.666 349 G HA2 0.604 4.785 3.960 0.368 0.000 0.207 349 G HA3 0.604 4.785 3.960 0.368 0.000 0.207 349 G C 0.081 174.656 174.900 -0.541 0.000 1.481 349 G CA -0.206 44.500 45.100 -0.656 0.000 1.071 349 G HN 0.774 nan 8.290 nan 0.000 0.572 350 G N -1.753 106.623 108.800 -0.706 0.000 2.537 350 G HA2 0.532 4.712 3.960 0.368 0.000 0.297 350 G HA3 0.532 4.712 3.960 0.368 0.000 0.297 350 G C -1.212 173.480 174.900 -0.348 0.000 1.310 350 G CA -0.609 44.211 45.100 -0.467 0.000 1.027 350 G HN 0.530 nan 8.290 nan 0.000 0.505 351 L N -0.039 121.012 121.223 -0.286 0.000 2.505 351 L HA 0.513 5.074 4.340 0.368 0.000 0.266 351 L C 0.905 177.617 176.870 -0.263 0.000 0.954 351 L CA 0.511 55.201 54.840 -0.250 0.000 0.852 351 L CB 1.393 43.304 42.059 -0.245 0.000 1.282 351 L HN 1.186 nan 8.230 nan 0.000 0.403 352 G N 5.425 114.093 108.800 -0.220 0.000 2.574 352 G HA2 -0.295 3.885 3.960 0.368 0.000 0.301 352 G HA3 -0.295 3.885 3.960 0.368 0.000 0.301 352 G C -1.974 172.832 174.900 -0.157 0.000 1.166 352 G CA 0.343 45.328 45.100 -0.193 0.000 0.971 352 G HN 0.502 nan 8.290 nan 0.000 0.542 353 P HA 0.114 nan 4.420 nan 0.000 0.229 353 P C 1.705 178.933 177.300 -0.120 0.000 1.160 353 P CA 2.277 65.316 63.100 -0.102 0.000 0.777 353 P CB -0.039 31.618 31.700 -0.071 0.000 0.814 354 S N -2.911 112.677 115.700 -0.186 0.000 2.577 354 S HA 0.089 4.779 4.470 0.368 0.000 0.219 354 S C 0.656 175.067 174.600 -0.315 0.000 0.962 354 S CA -0.310 57.728 58.200 -0.270 0.000 0.921 354 S CB -1.315 61.668 63.200 -0.362 0.000 0.789 354 S HN -0.058 nan 8.310 nan 0.000 0.497 355 T N 2.432 116.830 114.554 -0.260 0.000 2.908 355 T HA 0.450 5.021 4.350 0.368 0.000 0.301 355 T C 1.486 176.029 174.700 -0.262 0.000 1.019 355 T CA 0.913 62.838 62.100 -0.292 0.000 1.152 355 T CB 0.358 69.125 68.868 -0.168 0.000 0.966 355 T HN 0.923 nan 8.240 nan 0.000 0.540 356 G N 3.232 111.773 108.800 -0.431 0.000 2.284 356 G HA2 -0.306 3.875 3.960 0.368 0.000 0.247 356 G HA3 -0.306 3.875 3.960 0.368 0.000 0.247 356 G C 0.996 175.780 174.900 -0.192 0.000 1.012 356 G CA 0.541 45.511 45.100 -0.217 0.000 0.618 356 G HN 0.658 nan 8.290 nan 0.000 0.521 357 K N -0.082 120.161 120.400 -0.262 0.000 2.284 357 K HA 0.469 5.010 4.320 0.368 0.000 0.198 357 K C 0.976 177.416 176.600 -0.267 0.000 1.048 357 K CA 1.129 57.300 56.287 -0.194 0.000 0.987 357 K CB 0.845 33.229 32.500 -0.193 0.000 0.800 357 K HN 0.842 nan 8.250 nan 0.000 0.486 358 V N -1.618 118.056 119.914 -0.399 0.000 3.102 358 V HA 0.531 4.871 4.120 0.368 0.000 0.312 358 V C -1.001 174.917 176.094 -0.293 0.000 1.135 358 V CA -1.355 60.723 62.300 -0.370 0.000 1.022 358 V CB 1.707 33.201 31.823 -0.547 0.000 1.056 358 V HN -0.096 nan 8.190 nan 0.000 0.436 359 L N 1.833 122.953 121.223 -0.171 0.000 2.334 359 L HA 0.731 5.292 4.340 0.368 0.000 0.276 359 L C 0.032 176.842 176.870 -0.100 0.000 1.014 359 L CA -0.681 54.096 54.840 -0.104 0.000 0.815 359 L CB 1.875 43.921 42.059 -0.021 0.000 1.268 359 L HN 0.645 nan 8.230 nan 0.000 0.428 360 R N 3.367 123.823 120.500 -0.072 0.000 2.480 360 R HA 0.655 5.215 4.340 0.368 0.000 0.306 360 R C -1.214 175.088 176.300 0.003 0.000 0.958 360 R CA -0.557 55.518 56.100 -0.042 0.000 0.861 360 R CB 2.029 32.297 30.300 -0.053 0.000 1.171 360 R HN 0.498 nan 8.270 nan 0.000 0.445 361 I N 1.675 122.257 120.570 0.020 0.000 2.389 361 I HA 0.332 4.723 4.170 0.368 0.000 0.288 361 I C 0.577 176.722 176.117 0.046 0.000 0.999 361 I CA -0.599 60.721 61.300 0.034 0.000 1.129 361 I CB 2.138 40.157 38.000 0.032 0.000 1.288 361 I HN 0.656 nan 8.210 nan 0.000 0.444 362 G N 6.900 115.729 108.800 0.049 0.000 2.356 362 G HA2 0.649 4.829 3.960 0.368 0.000 0.298 362 G HA3 0.649 4.829 3.960 0.368 0.000 0.298 362 G C -0.688 174.247 174.900 0.059 0.000 1.145 362 G CA -0.433 44.702 45.100 0.059 0.000 0.850 362 G HN 0.496 nan 8.290 nan 0.000 0.487 363 L N 2.924 124.191 121.223 0.074 0.000 2.366 363 L HA 0.410 4.970 4.340 0.368 0.000 0.266 363 L C -0.635 176.309 176.870 0.123 0.000 1.010 363 L CA -0.305 54.573 54.840 0.064 0.000 0.879 363 L CB 1.016 43.098 42.059 0.037 0.000 1.228 363 L HN 0.230 nan 8.230 nan 0.000 0.439 364 L N 2.896 124.179 121.223 0.099 0.000 2.372 364 L HA 0.672 5.233 4.340 0.368 0.000 0.273 364 L C 1.021 177.978 176.870 0.145 0.000 0.989 364 L CA -0.402 54.549 54.840 0.185 0.000 0.841 364 L CB 1.619 43.752 42.059 0.124 0.000 1.225 364 L HN 0.722 nan 8.230 nan 0.000 0.414 365 G N 1.999 110.960 108.800 0.268 0.000 2.629 365 G HA2 -0.433 3.747 3.960 0.368 0.000 0.313 365 G HA3 -0.433 3.747 3.960 0.368 0.000 0.313 365 G C 1.127 176.025 174.900 -0.004 0.000 1.217 365 G CA 0.704 45.892 45.100 0.147 0.000 0.994 365 G HN 0.980 nan 8.290 nan 0.000 0.549 366 C N -0.128 119.183 119.300 0.019 0.000 2.449 366 C HA 0.225 4.906 4.460 0.368 0.000 0.283 366 C C 2.281 177.264 174.990 -0.013 0.000 1.453 366 C CA 1.362 60.378 59.018 -0.003 0.000 1.779 366 C CB -1.440 26.309 27.740 0.014 0.000 1.779 366 C HN 0.541 nan 8.230 nan 0.000 0.546 367 N N 1.844 120.541 118.700 -0.004 0.000 2.463 367 N HA 0.187 5.148 4.740 0.368 0.000 0.181 367 N C 0.852 176.347 175.510 -0.026 0.000 1.078 367 N CA 1.019 54.069 53.050 0.000 0.000 0.902 367 N CB -0.208 38.294 38.487 0.024 0.000 0.970 367 N HN 0.686 nan 8.380 nan 0.000 0.451 368 A N 0.956 123.722 122.820 -0.089 0.000 2.990 368 A HA 0.338 4.879 4.320 0.368 0.000 0.282 368 A C 0.470 177.983 177.584 -0.119 0.000 1.688 368 A CA -0.252 51.694 52.037 -0.150 0.000 1.391 368 A CB -1.003 17.748 19.000 -0.415 0.000 1.112 368 A HN 0.240 nan 8.150 nan 0.000 0.588 369 T N -2.547 111.978 114.554 -0.048 0.000 2.864 369 T HA 0.519 5.090 4.350 0.368 0.000 0.289 369 T C 0.909 175.616 174.700 0.012 0.000 1.082 369 T CA -0.795 61.285 62.100 -0.034 0.000 1.009 369 T CB 1.252 70.106 68.868 -0.024 0.000 1.234 369 T HN 0.387 nan 8.240 nan 0.000 0.526 370 R N -0.113 120.375 120.500 -0.021 0.000 2.093 370 R HA 0.048 4.609 4.340 0.368 0.000 0.224 370 R C 2.302 178.673 176.300 0.119 0.000 1.101 370 R CA 1.118 57.228 56.100 0.017 0.000 0.979 370 R CB -0.316 29.814 30.300 -0.284 0.000 0.877 370 R HN 0.823 nan 8.270 nan 0.000 0.441 371 E N 1.115 121.343 120.200 0.046 0.000 2.097 371 E HA -0.212 4.358 4.350 0.368 0.000 0.196 371 E C 1.494 178.135 176.600 0.068 0.000 1.000 371 E CA 1.597 58.029 56.400 0.055 0.000 0.804 371 E CB 0.015 29.732 29.700 0.028 0.000 0.740 371 E HN 0.183 nan 8.360 nan 0.000 0.454 372 N N -0.551 118.185 118.700 0.059 0.000 2.216 372 N HA -0.096 4.864 4.740 0.368 0.000 0.183 372 N C 1.736 177.280 175.510 0.057 0.000 1.017 372 N CA 1.106 54.187 53.050 0.053 0.000 0.861 372 N CB -0.203 38.307 38.487 0.038 0.000 0.986 372 N HN 0.070 nan 8.380 nan 0.000 0.428 373 V N 1.738 121.707 119.914 0.092 0.000 2.343 373 V HA -0.204 4.136 4.120 0.368 0.000 0.247 373 V C 1.535 177.646 176.094 0.028 0.000 1.051 373 V CA 1.659 63.999 62.300 0.067 0.000 1.036 373 V CB -0.474 31.432 31.823 0.138 0.000 0.654 373 V HN 0.195 nan 8.190 nan 0.000 0.451 374 D N -0.306 120.154 120.400 0.100 0.000 2.144 374 D HA -0.128 4.733 4.640 0.368 0.000 0.199 374 D C 2.412 178.725 176.300 0.021 0.000 0.984 374 D CA 0.863 54.900 54.000 0.061 0.000 0.834 374 D CB -0.309 40.557 40.800 0.110 0.000 0.955 374 D HN 0.230 nan 8.370 nan 0.000 0.465 375 R N 0.545 121.066 120.500 0.035 0.000 2.073 375 R HA -0.055 4.505 4.340 0.368 0.000 0.234 375 R C 2.354 178.639 176.300 -0.025 0.000 1.134 375 R CA 0.403 56.520 56.100 0.029 0.000 0.952 375 R CB -1.205 29.128 30.300 0.055 0.000 0.850 375 R HN 0.192 nan 8.270 nan 0.000 0.433 376 V N 0.844 120.743 119.914 -0.025 0.000 2.591 376 V HA -0.149 4.191 4.120 0.368 0.000 0.249 376 V C 1.686 177.720 176.094 -0.100 0.000 1.053 376 V CA 1.975 64.244 62.300 -0.051 0.000 1.068 376 V CB -0.280 31.534 31.823 -0.016 0.000 0.689 376 V HN 0.343 nan 8.190 nan 0.000 0.462 377 T N -0.239 114.258 114.554 -0.095 0.000 2.777 377 T HA -0.163 4.408 4.350 0.368 0.000 0.266 377 T C 1.683 176.296 174.700 -0.145 0.000 1.040 377 T CA 1.762 63.794 62.100 -0.112 0.000 1.141 377 T CB -0.182 68.621 68.868 -0.107 0.000 0.868 377 T HN 0.586 nan 8.240 nan 0.000 0.444 378 E N 0.888 120.994 120.200 -0.157 0.000 2.110 378 E HA -0.049 4.522 4.350 0.368 0.000 0.193 378 E C 2.435 178.726 176.600 -0.516 0.000 0.988 378 E CA 0.990 57.264 56.400 -0.210 0.000 0.804 378 E CB -0.160 29.477 29.700 -0.104 0.000 0.745 378 E HN 0.479 nan 8.360 nan 0.000 0.458 379 A N 0.609 123.022 122.820 -0.679 0.000 1.897 379 A HA -0.098 4.443 4.320 0.368 0.000 0.215 379 A C 2.120 179.480 177.584 -0.373 0.000 1.181 379 A CA 0.785 52.244 52.037 -0.963 0.000 0.620 379 A CB -0.471 18.195 19.000 -0.557 0.000 0.821 379 A HN 0.139 nan 8.150 nan 0.000 0.443 380 L N -1.029 120.063 121.223 -0.219 0.000 2.046 380 L HA -0.165 4.395 4.340 0.368 0.000 0.208 380 L C 2.785 179.574 176.870 -0.134 0.000 1.077 380 L CA 1.583 56.345 54.840 -0.130 0.000 0.747 380 L CB -0.410 41.587 42.059 -0.103 0.000 0.896 380 L HN 0.452 nan 8.230 nan 0.000 0.432 381 R N 0.148 120.563 120.500 -0.141 0.000 2.096 381 R HA -0.234 4.327 4.340 0.368 0.000 0.240 381 R C 2.274 178.527 176.300 -0.080 0.000 1.139 381 R CA 1.772 57.813 56.100 -0.098 0.000 0.952 381 R CB -0.279 29.972 30.300 -0.082 0.000 0.854 381 R HN 0.372 nan 8.270 nan 0.000 0.436 382 A N 0.338 123.103 122.820 -0.091 0.000 1.930 382 A HA -0.051 4.490 4.320 0.368 0.000 0.217 382 A C 2.296 179.736 177.584 -0.239 0.000 1.175 382 A CA 1.547 53.585 52.037 0.002 0.000 0.627 382 A CB -0.622 18.561 19.000 0.305 0.000 0.815 382 A HN 0.544 nan 8.150 nan 0.000 0.443 383 A N -0.335 122.308 122.820 -0.295 0.000 1.969 383 A HA 0.046 4.587 4.320 0.368 0.000 0.218 383 A C 2.078 179.562 177.584 -0.167 0.000 1.169 383 A CA 1.317 53.080 52.037 -0.457 0.000 0.635 383 A CB -0.513 18.425 19.000 -0.104 0.000 0.810 383 A HN 0.464 nan 8.150 nan 0.000 0.445 384 L N -0.871 120.305 121.223 -0.078 0.000 2.217 384 L HA -0.168 4.393 4.340 0.368 0.000 0.211 384 L C 2.762 179.719 176.870 0.145 0.000 1.107 384 L CA 1.560 56.432 54.840 0.053 0.000 0.783 384 L CB -0.322 41.694 42.059 -0.072 0.000 0.919 384 L HN 0.647 nan 8.230 nan 0.000 0.442 385 Q N -0.663 119.149 119.800 0.019 0.000 2.212 385 Q HA -0.211 4.350 4.340 0.368 0.000 0.199 385 Q C 2.088 178.081 176.000 -0.013 0.000 0.950 385 Q CA 1.293 57.105 55.803 0.015 0.000 0.863 385 Q CB 0.081 28.826 28.738 0.012 0.000 0.944 385 Q HN 0.566 nan 8.270 nan 0.000 0.465 386 H N -1.563 117.387 119.070 -0.200 0.000 2.451 386 H HA 0.108 4.885 4.556 0.368 0.000 0.294 386 H C 1.238 176.462 175.328 -0.173 0.000 1.028 386 H CA 1.301 57.213 56.048 -0.227 0.000 1.349 386 H CB 0.271 29.759 29.762 -0.457 0.000 1.444 386 H HN 0.355 nan 8.280 nan 0.000 0.538 387 C N 2.407 121.705 119.300 -0.003 0.000 2.697 387 C HA 0.228 4.909 4.460 0.368 0.000 0.267 387 C C -1.769 173.115 174.990 -0.176 0.000 1.278 387 C CA -0.707 58.330 59.018 0.031 0.000 1.708 387 C CB -0.598 27.230 27.740 0.146 0.000 1.860 387 C HN 0.461 nan 8.230 nan 0.000 0.589 388 P HA 0.106 nan 4.420 nan 0.000 0.269 388 P C -0.534 176.480 177.300 -0.476 0.000 1.209 388 P CA 0.525 63.061 63.100 -0.939 0.000 0.776 388 P CB 0.705 31.967 31.700 -0.730 0.000 0.876 389 K N 2.701 122.836 120.400 -0.441 0.000 2.322 389 K HA 0.160 4.701 4.320 0.368 0.000 0.283 389 K C -0.289 176.207 176.600 -0.174 0.000 1.042 389 K CA -0.072 56.079 56.287 -0.227 0.000 0.958 389 K CB 0.094 32.498 32.500 -0.160 0.000 0.984 389 K HN 0.144 nan 8.250 nan 0.000 0.473 390 K N 3.416 123.740 120.400 -0.127 0.000 2.276 390 K HA 0.224 4.764 4.320 0.368 0.000 0.283 390 K C -0.592 175.965 176.600 -0.071 0.000 1.044 390 K CA -0.474 55.757 56.287 -0.094 0.000 0.944 390 K CB 0.752 33.204 32.500 -0.080 0.000 1.012 390 K HN 0.307 nan 8.250 nan 0.000 0.472 391 K N 3.308 123.673 120.400 -0.058 0.000 2.227 391 K HA 0.282 4.822 4.320 0.368 0.000 0.280 391 K C 0.219 176.799 176.600 -0.033 0.000 1.041 391 K CA -0.240 56.021 56.287 -0.042 0.000 0.905 391 K CB 0.630 33.109 32.500 -0.036 0.000 1.068 391 K HN 0.469 nan 8.250 nan 0.000 0.470 392 L N 0.000 121.206 121.223 -0.028 0.000 2.949 392 L HA 0.000 4.561 4.340 0.368 0.000 0.249 392 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 392 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502