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 1fk9_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXXIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT TPDKKXXXXX XXXXXGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXXTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.630 176.600 0.050 0.000 1.382 6 E CA 0.000 56.427 56.400 0.044 0.000 0.976 6 E CB 0.000 29.730 29.700 0.050 0.000 0.812 7 T N -0.484 114.102 114.554 0.053 0.000 2.913 7 T HA 0.404 4.757 4.350 0.004 0.000 0.297 7 T C 0.174 174.905 174.700 0.052 0.000 1.029 7 T CA -0.518 61.618 62.100 0.059 0.000 1.104 7 T CB 1.898 70.803 68.868 0.061 0.000 0.964 7 T HN -0.013 nan 8.240 nan 0.000 0.532 8 V N 4.541 124.487 119.914 0.053 0.000 2.407 8 V HA 0.522 4.644 4.120 0.004 0.000 0.278 8 V C -2.336 173.782 176.094 0.040 0.000 1.037 8 V CA -2.620 59.707 62.300 0.045 0.000 0.900 8 V CB 1.094 32.941 31.823 0.041 0.000 0.983 8 V HN 0.928 nan 8.190 nan 0.000 0.459 9 P HA 0.158 nan 4.420 nan 0.000 0.268 9 P C -0.461 176.839 177.300 -0.001 0.000 1.282 9 P CA 0.227 63.345 63.100 0.030 0.000 0.880 9 P CB 0.620 32.341 31.700 0.035 0.000 0.971 10 V N 1.685 121.578 119.914 -0.036 0.000 2.630 10 V HA 0.628 4.750 4.120 0.004 0.000 0.305 10 V C 0.187 176.244 176.094 -0.061 0.000 1.046 10 V CA -0.740 61.480 62.300 -0.134 0.000 0.934 10 V CB 2.120 33.794 31.823 -0.247 0.000 1.003 10 V HN 0.303 nan 8.190 nan 0.000 0.451 11 K N 2.212 122.601 120.400 -0.020 0.000 2.283 11 K HA 0.725 5.048 4.320 0.004 0.000 0.257 11 K C -1.289 175.438 176.600 0.213 0.000 1.066 11 K CA -1.014 55.389 56.287 0.194 0.000 0.891 11 K CB 2.323 34.884 32.500 0.101 0.000 1.438 11 K HN 0.572 nan 8.250 nan 0.000 0.464 12 L N 1.334 122.669 121.223 0.185 0.000 2.400 12 L HA 0.415 4.757 4.340 0.004 0.000 0.264 12 L C 0.096 176.963 176.870 -0.004 0.000 1.061 12 L CA -0.897 53.987 54.840 0.073 0.000 0.799 12 L CB 0.727 42.730 42.059 -0.093 0.000 1.240 12 L HN 0.385 nan 8.230 nan 0.000 0.461 13 K N 1.034 121.416 120.400 -0.030 0.000 2.485 13 K HA 0.112 4.435 4.320 0.004 0.000 0.277 13 K C -2.284 174.298 176.600 -0.030 0.000 0.990 13 K CA -1.393 54.869 56.287 -0.042 0.000 0.994 13 K CB -0.192 32.284 32.500 -0.039 0.000 0.906 13 K HN 0.249 nan 8.250 nan 0.000 0.488 14 P HA -0.172 nan 4.420 nan 0.000 0.261 14 P C 0.712 178.005 177.300 -0.011 0.000 1.165 14 P CA 1.307 64.400 63.100 -0.011 0.000 0.759 14 P CB 0.328 32.022 31.700 -0.009 0.000 0.772 15 G N 2.271 111.069 108.800 -0.004 0.000 2.284 15 G HA2 -0.317 3.645 3.960 0.004 0.000 0.261 15 G HA3 -0.317 3.645 3.960 0.004 0.000 0.261 15 G C 0.290 175.183 174.900 -0.011 0.000 0.997 15 G CA 0.136 45.234 45.100 -0.002 0.000 0.621 15 G HN 0.486 nan 8.290 nan 0.000 0.534 16 M N 0.929 120.510 119.600 -0.032 0.000 2.243 16 M HA 0.417 4.899 4.480 0.004 0.000 0.341 16 M C 0.319 176.560 176.300 -0.099 0.000 1.130 16 M CA -0.106 55.161 55.300 -0.056 0.000 1.162 16 M CB 0.672 33.230 32.600 -0.070 0.000 1.497 16 M HN 0.215 nan 8.290 nan 0.000 0.456 17 D N 0.925 121.270 120.400 -0.092 0.000 2.487 17 D HA 0.516 5.158 4.640 0.004 0.000 0.262 17 D C -0.262 175.849 176.300 -0.315 0.000 1.130 17 D CA -0.207 53.726 54.000 -0.111 0.000 1.038 17 D CB 1.409 42.248 40.800 0.066 0.000 1.142 17 D HN 0.675 nan 8.370 nan 0.000 0.575 18 G N 0.154 108.649 108.800 -0.508 0.000 2.539 18 G HA2 0.400 4.362 3.960 0.004 0.000 0.258 18 G HA3 0.400 4.362 3.960 0.004 0.000 0.258 18 G C -2.272 172.507 174.900 -0.201 0.000 1.202 18 G CA -0.900 43.638 45.100 -0.938 0.000 0.851 18 G HN 0.388 nan 8.290 nan 0.000 0.556 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C -0.896 176.553 177.300 0.248 0.000 1.216 19 P CA 0.001 63.157 63.100 0.093 0.000 0.776 19 P CB 1.078 32.828 31.700 0.083 0.000 0.881 20 K N 1.982 122.498 120.400 0.193 0.000 3.029 20 K HA 0.315 4.637 4.320 0.004 0.000 0.169 20 K C -0.738 175.937 176.600 0.126 0.000 1.090 20 K CA -0.558 55.830 56.287 0.169 0.000 0.883 20 K CB 1.122 33.702 32.500 0.132 0.000 1.080 20 K HN 0.210 nan 8.250 nan 0.000 0.613 21 V N 1.827 121.821 119.914 0.135 0.000 2.465 21 V HA 0.179 4.301 4.120 0.004 0.000 0.279 21 V C 0.443 176.608 176.094 0.120 0.000 1.045 21 V CA -0.826 61.551 62.300 0.129 0.000 0.938 21 V CB 1.004 32.912 31.823 0.142 0.000 0.986 21 V HN 0.413 nan 8.190 nan 0.000 0.467 22 K N 3.014 123.487 120.400 0.123 0.000 2.448 22 K HA 0.155 4.477 4.320 0.004 0.000 0.278 22 K C -0.019 176.661 176.600 0.133 0.000 1.009 22 K CA -0.212 56.139 56.287 0.106 0.000 0.995 22 K CB 0.429 32.992 32.500 0.104 0.000 0.917 22 K HN 0.619 nan 8.250 nan 0.000 0.481 23 Q N 3.817 123.662 119.800 0.076 0.000 2.314 23 Q HA 0.017 4.359 4.340 0.004 0.000 0.257 23 Q C -1.147 174.912 176.000 0.098 0.000 0.975 23 Q CA -0.327 55.513 55.803 0.060 0.000 0.933 23 Q CB 0.516 29.249 28.738 -0.009 0.000 1.195 23 Q HN 0.523 nan 8.270 nan 0.000 0.426 24 W N 6.668 128.006 121.300 0.063 0.000 2.193 24 W HA 0.202 4.863 4.660 0.003 0.000 0.338 24 W C -2.243 174.313 176.519 0.061 0.000 1.310 24 W CA -1.776 55.645 57.345 0.126 0.000 1.243 24 W CB 0.559 30.204 29.460 0.309 0.000 1.165 24 W HN 0.578 nan 8.180 nan 0.000 0.566 25 P HA -0.017 nan 4.420 nan 0.000 0.264 25 P C -0.561 176.774 177.300 0.060 0.000 1.183 25 P CA 0.809 63.786 63.100 -0.205 0.000 0.763 25 P CB 0.423 31.903 31.700 -0.367 0.000 0.807 26 L N 1.616 122.846 121.223 0.012 0.000 2.303 26 L HA 0.560 4.902 4.340 0.004 0.000 0.266 26 L C 0.838 177.686 176.870 -0.037 0.000 1.011 26 L CA -0.896 53.959 54.840 0.025 0.000 0.818 26 L CB 1.901 43.955 42.059 -0.008 0.000 1.326 26 L HN 0.295 nan 8.230 nan 0.000 0.435 27 T N -3.548 110.972 114.554 -0.057 0.000 2.909 27 T HA 0.117 4.470 4.350 0.004 0.000 0.289 27 T C 0.817 175.461 174.700 -0.093 0.000 1.005 27 T CA -0.574 61.480 62.100 -0.075 0.000 1.084 27 T CB 1.605 70.425 68.868 -0.080 0.000 0.975 27 T HN 0.792 nan 8.240 nan 0.000 0.509 28 E N 0.825 120.978 120.200 -0.078 0.000 2.171 28 E HA -0.287 4.065 4.350 0.004 0.000 0.197 28 E C 1.783 178.311 176.600 -0.120 0.000 0.997 28 E CA 1.684 58.034 56.400 -0.084 0.000 0.810 28 E CB -0.041 29.625 29.700 -0.057 0.000 0.738 28 E HN 0.889 nan 8.360 nan 0.000 0.467 29 E N 0.060 120.186 120.200 -0.123 0.000 2.023 29 E HA -0.236 4.116 4.350 0.004 0.000 0.196 29 E C 1.907 178.263 176.600 -0.406 0.000 1.003 29 E CA 1.377 57.669 56.400 -0.179 0.000 0.809 29 E CB 0.120 29.773 29.700 -0.078 0.000 0.755 29 E HN 0.108 nan 8.360 nan 0.000 0.449 30 K N 0.579 120.737 120.400 -0.404 0.000 2.026 30 K HA -0.131 4.192 4.320 0.004 0.000 0.208 30 K C 2.297 178.675 176.600 -0.370 0.000 1.048 30 K CA 1.062 57.040 56.287 -0.515 0.000 0.929 30 K CB -0.682 31.651 32.500 -0.280 0.000 0.713 30 K HN 0.334 nan 8.250 nan 0.000 0.439 31 I N 1.550 121.985 120.570 -0.225 0.000 2.118 31 I HA -0.337 3.835 4.170 0.004 0.000 0.241 31 I C 2.363 178.385 176.117 -0.159 0.000 1.070 31 I CA 1.569 62.777 61.300 -0.153 0.000 1.327 31 I CB -0.385 37.553 38.000 -0.103 0.000 1.034 31 I HN 0.202 nan 8.210 nan 0.000 0.405 32 K N 0.926 121.219 120.400 -0.178 0.000 2.063 32 K HA -0.195 4.127 4.320 0.004 0.000 0.208 32 K C 2.295 178.779 176.600 -0.194 0.000 1.048 32 K CA 1.636 57.832 56.287 -0.152 0.000 0.928 32 K CB -0.358 32.060 32.500 -0.136 0.000 0.713 32 K HN 0.360 nan 8.250 nan 0.000 0.442 33 A N 1.534 124.135 122.820 -0.365 0.000 1.883 33 A HA -0.162 4.160 4.320 0.004 0.000 0.217 33 A C 2.129 179.581 177.584 -0.220 0.000 1.186 33 A CA 1.396 53.168 52.037 -0.442 0.000 0.624 33 A CB -0.681 17.687 19.000 -1.055 0.000 0.822 33 A HN 0.186 nan 8.150 nan 0.000 0.444 34 L N -0.549 120.558 121.223 -0.193 0.000 2.201 34 L HA -0.126 4.217 4.340 0.004 0.000 0.212 34 L C 2.455 179.314 176.870 -0.019 0.000 1.105 34 L CA 0.639 55.429 54.840 -0.083 0.000 0.775 34 L CB -0.424 41.595 42.059 -0.066 0.000 0.913 34 L HN 0.258 nan 8.230 nan 0.000 0.440 35 V N -0.099 119.797 119.914 -0.029 0.000 2.270 35 V HA -0.295 3.827 4.120 0.004 0.000 0.245 35 V C 2.449 178.549 176.094 0.009 0.000 1.043 35 V CA 2.011 64.321 62.300 0.016 0.000 1.014 35 V CB -0.419 31.400 31.823 -0.007 0.000 0.645 35 V HN 0.488 nan 8.190 nan 0.000 0.447 36 E N 0.085 120.274 120.200 -0.019 0.000 2.038 36 E HA -0.223 4.129 4.350 0.004 0.000 0.195 36 E C 2.246 178.841 176.600 -0.009 0.000 1.000 36 E CA 1.817 58.212 56.400 -0.009 0.000 0.803 36 E CB -0.172 29.525 29.700 -0.006 0.000 0.750 36 E HN 0.567 nan 8.360 nan 0.000 0.448 37 I N 0.645 121.208 120.570 -0.011 0.000 2.091 37 I HA -0.404 3.768 4.170 0.004 0.000 0.239 37 I C 2.655 178.743 176.117 -0.049 0.000 1.061 37 I CA 1.310 62.604 61.300 -0.009 0.000 1.317 37 I CB -0.428 37.575 38.000 0.006 0.000 1.031 37 I HN 0.382 nan 8.210 nan 0.000 0.401 38 C N 0.100 119.363 119.300 -0.062 0.000 2.435 38 C HA -0.127 4.335 4.460 0.004 0.000 0.279 38 C C 2.946 177.822 174.990 -0.190 0.000 1.321 38 C CA 1.237 60.143 59.018 -0.187 0.000 1.752 38 C CB -1.187 26.454 27.740 -0.164 0.000 1.959 38 C HN 0.531 nan 8.230 nan 0.000 0.500 39 T N 0.367 114.898 114.554 -0.039 0.000 2.881 39 T HA -0.169 4.184 4.350 0.004 0.000 0.270 39 T C 1.719 176.391 174.700 -0.046 0.000 1.068 39 T CA 1.661 63.761 62.100 0.001 0.000 1.131 39 T CB -0.198 68.684 68.868 0.023 0.000 0.871 39 T HN 0.544 nan 8.240 nan 0.000 0.479 40 E N 0.731 120.890 120.200 -0.068 0.000 2.122 40 E HA 0.164 4.517 4.350 0.004 0.000 0.190 40 E C 2.060 178.581 176.600 -0.132 0.000 0.977 40 E CA 0.685 57.038 56.400 -0.078 0.000 0.820 40 E CB -0.202 29.464 29.700 -0.057 0.000 0.770 40 E HN 0.437 nan 8.360 nan 0.000 0.462 41 M N 0.057 119.548 119.600 -0.182 0.000 2.229 41 M HA -0.107 4.375 4.480 0.004 0.000 0.264 41 M C 2.210 178.372 176.300 -0.231 0.000 1.063 41 M CA 1.411 56.560 55.300 -0.253 0.000 1.114 41 M CB -0.153 32.282 32.600 -0.275 0.000 1.387 41 M HN 0.152 nan 8.290 nan 0.000 0.420 42 E N 1.009 121.079 120.200 -0.217 0.000 2.028 42 E HA -0.241 4.111 4.350 0.004 0.000 0.191 42 E C 1.963 178.518 176.600 -0.075 0.000 0.988 42 E CA 1.279 57.600 56.400 -0.132 0.000 0.799 42 E CB 0.034 29.710 29.700 -0.040 0.000 0.755 42 E HN 0.331 nan 8.360 nan 0.000 0.447 43 K N 0.326 120.685 120.400 -0.068 0.000 2.211 43 K HA -0.175 4.148 4.320 0.004 0.000 0.204 43 K C 1.104 177.668 176.600 -0.061 0.000 1.047 43 K CA 1.671 57.929 56.287 -0.049 0.000 0.935 43 K CB 0.095 32.570 32.500 -0.043 0.000 0.728 43 K HN 0.169 nan 8.250 nan 0.000 0.452 44 E N -1.153 118.990 120.200 -0.096 0.000 2.465 44 E HA 0.103 4.456 4.350 0.004 0.000 0.195 44 E C 0.448 176.991 176.600 -0.095 0.000 1.028 44 E CA 0.256 56.593 56.400 -0.103 0.000 0.899 44 E CB 0.782 30.387 29.700 -0.159 0.000 1.032 44 E HN 0.484 nan 8.360 nan 0.000 0.468 45 G N 2.464 111.216 108.800 -0.079 0.000 2.203 45 G HA2 -0.345 3.617 3.960 0.004 0.000 0.263 45 G HA3 -0.345 3.617 3.960 0.004 0.000 0.263 45 G C 1.043 175.911 174.900 -0.053 0.000 1.012 45 G CA 0.765 45.834 45.100 -0.051 0.000 0.749 45 G HN 0.149 nan 8.290 nan 0.000 0.512 46 K N -0.411 119.917 120.400 -0.119 0.000 2.103 46 K HA 0.153 4.475 4.320 0.004 0.000 0.204 46 K C 1.726 178.277 176.600 -0.081 0.000 1.052 46 K CA 1.584 57.817 56.287 -0.090 0.000 0.945 46 K CB 0.007 32.345 32.500 -0.270 0.000 0.722 46 K HN 0.855 nan 8.250 nan 0.000 0.443 47 I N -2.709 117.749 120.570 -0.188 0.000 3.108 47 I HA 0.447 4.619 4.170 0.004 0.000 0.312 47 I C -0.816 175.248 176.117 -0.087 0.000 1.095 47 I CA -0.931 60.237 61.300 -0.219 0.000 1.000 47 I CB 2.448 40.179 38.000 -0.449 0.000 1.229 47 I HN -0.304 nan 8.210 nan 0.000 0.454 48 S N 1.601 117.314 115.700 0.022 0.000 2.540 48 S HA 0.406 4.879 4.470 0.004 0.000 0.275 48 S C -0.864 173.833 174.600 0.161 0.000 1.123 48 S CA -0.939 57.319 58.200 0.096 0.000 0.907 48 S CB 1.827 65.046 63.200 0.032 0.000 1.081 48 S HN 0.451 nan 8.310 nan 0.000 0.476 49 K N 2.303 122.765 120.400 0.103 0.000 2.469 49 K HA 0.261 4.583 4.320 0.004 0.000 0.274 49 K C 0.204 176.735 176.600 -0.115 0.000 0.983 49 K CA 0.221 56.429 56.287 -0.132 0.000 0.974 49 K CB 0.020 32.428 32.500 -0.154 0.000 0.913 49 K HN 0.731 nan 8.250 nan 0.000 0.493 50 I N -2.581 117.884 120.570 -0.175 0.000 3.002 50 I HA 0.638 4.810 4.170 0.004 0.000 0.310 50 I C 0.357 176.399 176.117 -0.124 0.000 1.087 50 I CA -1.170 60.057 61.300 -0.122 0.000 1.017 50 I CB 2.169 40.105 38.000 -0.107 0.000 1.226 50 I HN 0.440 nan 8.210 nan 0.000 0.443 51 G N 1.075 109.818 108.800 -0.095 0.000 2.531 51 G HA2 0.548 4.510 3.960 0.004 0.000 0.313 51 G HA3 0.548 4.510 3.960 0.004 0.000 0.313 51 G C -1.791 173.056 174.900 -0.088 0.000 1.238 51 G CA -1.393 43.654 45.100 -0.089 0.000 0.994 51 G HN 0.599 nan 8.290 nan 0.000 0.493 52 P HA -0.100 nan 4.420 nan 0.000 0.225 52 P C 1.196 178.444 177.300 -0.086 0.000 1.148 52 P CA 0.952 64.003 63.100 -0.082 0.000 0.779 52 P CB 0.238 31.895 31.700 -0.072 0.000 0.780 53 E N -0.254 119.898 120.200 -0.080 0.000 2.478 53 E HA -0.106 4.247 4.350 0.004 0.000 0.198 53 E C 0.296 176.832 176.600 -0.107 0.000 1.046 53 E CA 0.355 56.705 56.400 -0.082 0.000 0.870 53 E CB -0.763 28.899 29.700 -0.063 0.000 0.818 53 E HN 0.135 nan 8.360 nan 0.000 0.527 54 N N 2.181 120.815 118.700 -0.109 0.000 2.485 54 N HA 0.120 4.862 4.740 0.004 0.000 0.243 54 N C -1.870 173.531 175.510 -0.182 0.000 0.987 54 N CA -2.051 50.924 53.050 -0.125 0.000 0.940 54 N CB 1.565 40.018 38.487 -0.056 0.000 1.122 54 N HN -0.086 nan 8.380 nan 0.000 0.509 55 P HA 0.080 nan 4.420 nan 0.000 0.255 55 P C -0.455 176.641 177.300 -0.340 0.000 1.248 55 P CA 0.131 63.016 63.100 -0.358 0.000 0.807 55 P CB 0.151 31.603 31.700 -0.413 0.000 1.150 56 Y N 0.774 121.092 120.300 0.029 0.000 2.326 56 Y HA 0.498 5.050 4.550 0.004 0.000 0.324 56 Y C 1.183 177.119 175.900 0.059 0.000 1.291 56 Y CA -0.493 57.642 58.100 0.058 0.000 1.348 56 Y CB 0.510 39.030 38.460 0.098 0.000 1.294 56 Y HN -0.084 nan 8.280 nan 0.000 0.525 57 N N -0.836 118.030 118.700 0.277 0.000 2.710 57 N HA 0.247 4.989 4.740 0.004 0.000 0.257 57 N C -2.072 173.559 175.510 0.202 0.000 1.140 57 N CA -0.312 52.860 53.050 0.203 0.000 0.953 57 N CB 1.851 40.414 38.487 0.128 0.000 1.664 57 N HN 0.650 nan 8.380 nan 0.000 0.497 58 T N 2.510 117.189 114.554 0.207 0.000 2.886 58 T HA 0.482 4.834 4.350 0.004 0.000 0.292 58 T C -2.820 171.923 174.700 0.072 0.000 1.012 58 T CA -0.902 61.292 62.100 0.156 0.000 0.982 58 T CB 2.151 71.132 68.868 0.189 0.000 1.018 58 T HN 0.296 nan 8.240 nan 0.000 0.451 59 P HA 0.292 nan 4.420 nan 0.000 0.268 59 P C -0.938 176.167 177.300 -0.325 0.000 1.205 59 P CA -0.333 62.688 63.100 -0.131 0.000 0.771 59 P CB 0.646 32.356 31.700 0.018 0.000 0.858 60 V N 4.717 124.299 119.914 -0.553 0.000 2.823 60 V HA 0.705 4.827 4.120 0.004 0.000 0.312 60 V C -1.237 174.380 176.094 -0.796 0.000 1.072 60 V CA -0.527 61.465 62.300 -0.514 0.000 0.937 60 V CB 1.023 32.616 31.823 -0.383 0.000 1.013 60 V HN 0.350 nan 8.190 nan 0.000 0.430 61 F N 2.887 122.789 119.950 -0.081 0.000 2.664 61 F HA 0.868 5.397 4.527 0.004 0.000 0.317 61 F C 0.105 175.848 175.800 -0.096 0.000 1.108 61 F CA -0.504 57.441 58.000 -0.092 0.000 0.957 61 F CB 2.094 41.010 39.000 -0.140 0.000 1.365 61 F HN 0.630 nan 8.300 nan 0.000 0.475 62 A N 2.069 124.962 122.820 0.122 0.000 2.311 62 A HA 0.840 5.162 4.320 0.004 0.000 0.306 62 A C -0.863 176.857 177.584 0.227 0.000 1.189 62 A CA -0.550 51.551 52.037 0.107 0.000 0.791 62 A CB 0.441 19.385 19.000 -0.094 0.000 1.172 62 A HN 0.715 nan 8.150 nan 0.000 0.481 63 I N -0.855 119.865 120.570 0.251 0.000 2.910 63 I HA 0.683 4.856 4.170 0.004 0.000 0.310 63 I C -0.296 175.927 176.117 0.176 0.000 1.043 63 I CA -1.057 60.352 61.300 0.182 0.000 1.053 63 I CB 1.966 40.017 38.000 0.085 0.000 1.242 63 I HN 0.554 nan 8.210 nan 0.000 0.452 64 K N 2.284 122.645 120.400 -0.065 0.000 2.123 64 K HA 0.448 4.770 4.320 0.004 0.000 0.248 64 K C -0.909 175.583 176.600 -0.180 0.000 0.969 64 K CA -0.799 55.313 56.287 -0.293 0.000 0.882 64 K CB 1.483 33.628 32.500 -0.592 0.000 1.080 64 K HN 0.627 nan 8.250 nan 0.000 0.441 65 K N 3.199 123.486 120.400 -0.188 0.000 2.267 65 K HA 0.098 4.420 4.320 0.004 0.000 0.282 65 K C -0.218 176.292 176.600 -0.150 0.000 1.078 65 K CA -0.639 55.566 56.287 -0.136 0.000 0.903 65 K CB 1.112 33.550 32.500 -0.104 0.000 1.111 65 K HN 0.320 nan 8.250 nan 0.000 0.475 66 K N 2.921 123.242 120.400 -0.132 0.000 2.530 66 K HA -0.155 4.167 4.320 0.004 0.000 0.280 66 K C -0.207 176.323 176.600 -0.117 0.000 1.004 66 K CA 0.964 57.178 56.287 -0.121 0.000 1.071 66 K CB 0.052 32.489 32.500 -0.105 0.000 0.876 66 K HN 0.779 nan 8.250 nan 0.000 0.487 67 D N 1.239 121.571 120.400 -0.113 0.000 2.723 67 D HA -0.191 4.451 4.640 0.004 0.000 0.236 67 D C -1.567 174.674 176.300 -0.097 0.000 1.138 67 D CA 1.368 55.307 54.000 -0.102 0.000 0.676 67 D CB -0.643 40.094 40.800 -0.104 0.000 1.069 67 D HN 0.434 nan 8.370 nan 0.000 0.430 68 S N -1.511 114.121 115.700 -0.113 0.000 2.543 68 S HA 0.437 4.909 4.470 0.004 0.000 0.273 68 S C 0.516 175.032 174.600 -0.140 0.000 1.152 68 S CA 0.014 58.151 58.200 -0.105 0.000 0.910 68 S CB 1.733 64.876 63.200 -0.096 0.000 1.105 68 S HN 0.137 nan 8.310 nan 0.000 0.465 69 T N 2.308 116.793 114.554 -0.115 0.000 2.985 69 T HA 0.131 4.483 4.350 0.004 0.000 0.266 69 T C 0.471 175.070 174.700 -0.168 0.000 1.076 69 T CA 1.008 63.027 62.100 -0.136 0.000 1.135 69 T CB -0.230 68.594 68.868 -0.073 0.000 0.890 69 T HN 0.349 nan 8.240 nan 0.000 0.480 70 K N 1.226 121.562 120.400 -0.107 0.000 2.237 70 K HA 0.189 4.512 4.320 0.004 0.000 0.270 70 K C -0.462 176.088 176.600 -0.084 0.000 1.015 70 K CA -0.243 56.018 56.287 -0.042 0.000 0.949 70 K CB 0.480 32.991 32.500 0.019 0.000 0.976 70 K HN 0.343 nan 8.250 nan 0.000 0.472 71 W N 1.217 122.512 121.300 -0.009 0.000 2.298 71 W HA 0.369 5.031 4.660 0.003 0.000 0.358 71 W C 0.791 177.307 176.519 -0.004 0.000 1.241 71 W CA -0.347 56.991 57.345 -0.012 0.000 1.385 71 W CB 0.693 30.146 29.460 -0.012 0.000 1.225 71 W HN 0.370 nan 8.180 nan 0.000 0.654 72 R N 2.049 122.727 120.500 0.296 0.000 2.621 72 R HA 0.310 4.653 4.340 0.004 0.000 0.284 72 R C -1.064 175.328 176.300 0.153 0.000 0.998 72 R CA -0.928 55.275 56.100 0.172 0.000 0.895 72 R CB 1.451 31.812 30.300 0.102 0.000 1.195 72 R HN 0.519 nan 8.270 nan 0.000 0.450 73 K N 4.420 124.883 120.400 0.106 0.000 2.297 73 K HA 0.214 4.536 4.320 0.004 0.000 0.286 73 K C -1.286 175.349 176.600 0.057 0.000 1.053 73 K CA -0.513 55.804 56.287 0.050 0.000 0.940 73 K CB 0.811 33.312 32.500 0.001 0.000 1.019 73 K HN 0.392 nan 8.250 nan 0.000 0.475 74 L N 5.651 126.913 121.223 0.065 0.000 2.325 74 L HA 0.383 4.725 4.340 0.004 0.000 0.281 74 L C -1.521 175.378 176.870 0.048 0.000 1.004 74 L CA -0.565 54.334 54.840 0.099 0.000 0.823 74 L CB 1.857 44.012 42.059 0.160 0.000 1.236 74 L HN 0.429 nan 8.230 nan 0.000 0.415 75 V N 3.980 123.849 119.914 -0.076 0.000 2.370 75 V HA 0.274 4.397 4.120 0.004 0.000 0.283 75 V C -0.237 175.686 176.094 -0.285 0.000 1.023 75 V CA -0.630 61.461 62.300 -0.349 0.000 0.857 75 V CB 1.382 32.712 31.823 -0.821 0.000 0.985 75 V HN 0.715 nan 8.190 nan 0.000 0.443 76 D N 3.890 124.230 120.400 -0.100 0.000 2.671 76 D HA 0.121 4.763 4.640 0.004 0.000 0.228 76 D C 0.716 177.026 176.300 0.017 0.000 1.102 76 D CA -0.016 54.020 54.000 0.060 0.000 1.044 76 D CB -0.395 40.563 40.800 0.263 0.000 1.113 76 D HN 0.510 nan 8.370 nan 0.000 0.480 77 F N 0.713 120.756 119.950 0.155 0.000 2.772 77 F HA 0.083 4.613 4.527 0.004 0.000 0.302 77 F C 2.194 178.076 175.800 0.137 0.000 1.225 77 F CA -0.283 57.810 58.000 0.156 0.000 1.429 77 F CB 0.143 39.265 39.000 0.203 0.000 1.104 77 F HN 0.146 nan 8.300 nan 0.000 0.550 78 R N 0.289 120.927 120.500 0.228 0.000 2.083 78 R HA -0.223 4.119 4.340 0.004 0.000 0.237 78 R C 2.149 178.520 176.300 0.118 0.000 1.137 78 R CA 1.742 57.916 56.100 0.125 0.000 0.951 78 R CB -0.276 30.021 30.300 -0.005 0.000 0.851 78 R HN 0.176 nan 8.270 nan 0.000 0.434 79 E N 0.986 121.262 120.200 0.126 0.000 2.051 79 E HA -0.177 4.175 4.350 0.004 0.000 0.192 79 E C 1.781 178.453 176.600 0.120 0.000 0.991 79 E CA 1.024 57.486 56.400 0.103 0.000 0.799 79 E CB -0.323 29.440 29.700 0.106 0.000 0.748 79 E HN 0.136 nan 8.360 nan 0.000 0.449 80 L N 1.177 122.513 121.223 0.188 0.000 2.012 80 L HA -0.187 4.155 4.340 0.004 0.000 0.210 80 L C 1.579 178.588 176.870 0.231 0.000 1.073 80 L CA 2.036 56.990 54.840 0.190 0.000 0.748 80 L CB -0.920 41.300 42.059 0.268 0.000 0.891 80 L HN 0.120 nan 8.230 nan 0.000 0.431 81 N N 0.134 118.994 118.700 0.268 0.000 2.272 81 N HA -0.190 4.552 4.740 0.004 0.000 0.185 81 N C 1.619 177.192 175.510 0.105 0.000 1.014 81 N CA 1.357 54.523 53.050 0.194 0.000 0.870 81 N CB -0.259 38.312 38.487 0.140 0.000 0.975 81 N HN 0.534 nan 8.380 nan 0.000 0.433 82 K N 0.340 120.790 120.400 0.084 0.000 2.296 82 K HA 0.111 4.434 4.320 0.004 0.000 0.200 82 K C 1.423 178.041 176.600 0.030 0.000 1.048 82 K CA 0.533 56.844 56.287 0.041 0.000 0.966 82 K CB 0.218 32.735 32.500 0.027 0.000 0.754 82 K HN 0.176 nan 8.250 nan 0.000 0.466 83 R N 0.300 120.826 120.500 0.044 0.000 2.362 83 R HA 0.106 4.448 4.340 0.004 0.000 0.227 83 R C 0.048 176.372 176.300 0.040 0.000 0.905 83 R CA 0.143 56.249 56.100 0.009 0.000 1.067 83 R CB 0.589 30.863 30.300 -0.042 0.000 1.078 83 R HN -0.068 nan 8.270 nan 0.000 0.516 84 T N 2.987 117.611 114.554 0.116 0.000 2.817 84 T HA 0.052 4.405 4.350 0.004 0.000 0.293 84 T C -0.054 174.632 174.700 -0.025 0.000 0.964 84 T CA -0.478 61.725 62.100 0.171 0.000 1.085 84 T CB 1.240 70.339 68.868 0.384 0.000 0.921 84 T HN 0.248 nan 8.240 nan 0.000 0.502 85 Q N 2.519 122.242 119.800 -0.129 0.000 2.368 85 Q HA -0.009 4.333 4.340 0.004 0.000 0.331 85 Q C -0.737 174.929 176.000 -0.557 0.000 1.086 85 Q CA 0.048 55.664 55.803 -0.311 0.000 1.031 85 Q CB -0.102 28.405 28.738 -0.386 0.000 1.125 85 Q HN 0.511 nan 8.270 nan 0.000 0.389 86 D N 1.708 121.887 120.400 -0.368 0.000 2.363 86 D HA 0.124 4.767 4.640 0.004 0.000 0.240 86 D C -0.915 175.020 176.300 -0.608 0.000 1.236 86 D CA 0.092 53.921 54.000 -0.285 0.000 0.927 86 D CB 0.312 41.051 40.800 -0.102 0.000 1.150 86 D HN 0.481 nan 8.370 nan 0.000 0.458 87 F N 0.982 120.768 119.950 -0.273 0.000 2.334 87 F HA 0.291 4.820 4.527 0.004 0.000 0.343 87 F C -0.439 175.133 175.800 -0.381 0.000 1.136 87 F CA -0.574 57.115 58.000 -0.518 0.000 1.237 87 F CB -0.260 38.343 39.000 -0.661 0.000 1.525 87 F HN 0.249 nan 8.300 nan 0.000 0.528 95 P HA 0.140 nan 4.420 nan 0.000 0.266 95 P C -0.579 176.863 177.300 0.237 0.000 1.195 95 P CA 0.121 63.334 63.100 0.187 0.000 0.768 95 P CB 0.301 32.080 31.700 0.131 0.000 0.838 96 H N 4.495 123.672 119.070 0.179 0.000 3.070 96 H HA 0.078 4.636 4.556 0.004 0.000 0.313 96 H C -1.622 173.708 175.328 0.004 0.000 0.997 96 H CA -1.016 55.097 56.048 0.109 0.000 1.438 96 H CB -0.118 29.664 29.762 0.033 0.000 1.455 96 H HN 0.248 nan 8.280 nan 0.000 0.575 97 P HA 0.104 nan 4.420 nan 0.000 0.274 97 P C -0.007 176.949 177.300 -0.574 0.000 1.291 97 P CA -0.147 62.685 63.100 -0.447 0.000 0.815 97 P CB 0.923 32.454 31.700 -0.280 0.000 0.897 98 A N 3.881 126.515 122.820 -0.310 0.000 2.178 98 A HA -0.025 4.298 4.320 0.004 0.000 0.218 98 A C 2.134 179.602 177.584 -0.194 0.000 1.157 98 A CA 1.612 53.519 52.037 -0.216 0.000 0.689 98 A CB -0.992 17.951 19.000 -0.094 0.000 0.787 98 A HN 0.568 nan 8.150 nan 0.000 0.465 99 G N -0.553 108.133 108.800 -0.190 0.000 2.453 99 G HA2 0.027 3.989 3.960 0.004 0.000 0.215 99 G HA3 0.027 3.989 3.960 0.004 0.000 0.215 99 G C 1.347 176.154 174.900 -0.155 0.000 1.147 99 G CA 0.796 45.813 45.100 -0.139 0.000 0.802 99 G HN 0.410 nan 8.290 nan 0.000 0.535 100 L N 1.935 123.032 121.223 -0.209 0.000 2.013 100 L HA -0.132 4.211 4.340 0.004 0.000 0.212 100 L C 2.955 179.711 176.870 -0.190 0.000 1.073 100 L CA 2.671 57.402 54.840 -0.182 0.000 0.753 100 L CB -0.568 41.343 42.059 -0.247 0.000 0.890 100 L HN 0.467 nan 8.230 nan 0.000 0.432 101 K N -0.965 119.305 120.400 -0.217 0.000 2.281 101 K HA -0.205 4.118 4.320 0.004 0.000 0.203 101 K C 1.627 178.087 176.600 -0.233 0.000 1.046 101 K CA 1.732 57.883 56.287 -0.228 0.000 0.938 101 K CB -0.423 31.956 32.500 -0.201 0.000 0.737 101 K HN 0.326 nan 8.250 nan 0.000 0.458 102 K N 0.613 120.906 120.400 -0.178 0.000 2.404 102 K HA 0.115 4.437 4.320 0.004 0.000 0.194 102 K C -0.148 176.368 176.600 -0.140 0.000 1.023 102 K CA -0.106 56.093 56.287 -0.147 0.000 1.094 102 K CB 0.390 32.827 32.500 -0.105 0.000 0.841 102 K HN 0.003 nan 8.250 nan 0.000 0.523 103 K N 1.303 121.612 120.400 -0.152 0.000 2.202 103 K HA 0.094 4.417 4.320 0.004 0.000 0.264 103 K C 0.882 177.394 176.600 -0.146 0.000 1.010 103 K CA 0.165 56.380 56.287 -0.120 0.000 0.940 103 K CB 0.918 33.366 32.500 -0.087 0.000 0.983 103 K HN -0.080 nan 8.250 nan 0.000 0.475 104 K N 0.497 120.833 120.400 -0.108 0.000 2.026 104 K HA -0.074 4.248 4.320 0.004 0.000 0.208 104 K C 0.528 177.075 176.600 -0.088 0.000 1.048 104 K CA 1.239 57.464 56.287 -0.103 0.000 0.929 104 K CB 0.071 32.522 32.500 -0.082 0.000 0.713 104 K HN 0.708 nan 8.250 nan 0.000 0.439 105 S N -0.268 115.346 115.700 -0.143 0.000 2.548 105 S HA 0.499 4.972 4.470 0.004 0.000 0.276 105 S C -0.743 173.726 174.600 -0.219 0.000 1.129 105 S CA -1.144 56.922 58.200 -0.224 0.000 0.931 105 S CB 2.282 65.253 63.200 -0.382 0.000 1.068 105 S HN -0.128 nan 8.310 nan 0.000 0.480 106 V N 2.190 122.018 119.914 -0.143 0.000 2.444 106 V HA 0.596 4.718 4.120 0.004 0.000 0.294 106 V C -0.137 176.023 176.094 0.111 0.000 1.022 106 V CA -0.429 61.901 62.300 0.049 0.000 0.850 106 V CB 1.639 33.518 31.823 0.093 0.000 0.992 106 V HN 1.016 nan 8.190 nan 0.000 0.426 107 T N 4.133 118.829 114.554 0.237 0.000 2.824 107 T HA 0.587 4.939 4.350 0.004 0.000 0.280 107 T C -0.251 174.492 174.700 0.070 0.000 0.995 107 T CA -0.352 61.862 62.100 0.190 0.000 1.009 107 T CB 1.755 70.782 68.868 0.266 0.000 0.955 107 T HN 0.381 nan 8.240 nan 0.000 0.452 108 V N 4.937 124.835 119.914 -0.028 0.000 2.394 108 V HA 0.454 4.576 4.120 0.004 0.000 0.282 108 V C -0.344 175.659 176.094 -0.151 0.000 1.031 108 V CA -0.863 61.308 62.300 -0.215 0.000 0.881 108 V CB 1.251 32.874 31.823 -0.334 0.000 0.982 108 V HN 0.621 nan 8.190 nan 0.000 0.451 109 L N 3.041 124.168 121.223 -0.160 0.000 2.322 109 L HA 0.587 4.929 4.340 0.004 0.000 0.269 109 L C -0.340 176.458 176.870 -0.121 0.000 1.012 109 L CA -0.310 54.464 54.840 -0.110 0.000 0.815 109 L CB 1.892 43.903 42.059 -0.080 0.000 1.295 109 L HN 0.639 nan 8.230 nan 0.000 0.438 110 D N 0.682 121.018 120.400 -0.107 0.000 2.505 110 D HA 0.212 4.854 4.640 0.004 0.000 0.242 110 D C 0.640 176.855 176.300 -0.142 0.000 1.136 110 D CA -0.262 53.670 54.000 -0.113 0.000 0.954 110 D CB 0.559 41.301 40.800 -0.098 0.000 1.002 110 D HN 0.251 nan 8.370 nan 0.000 0.512 111 V N 1.720 121.524 119.914 -0.184 0.000 3.416 111 V HA 0.361 4.483 4.120 0.004 0.000 0.334 111 V C 1.747 177.561 176.094 -0.466 0.000 1.271 111 V CA 0.395 62.529 62.300 -0.277 0.000 1.274 111 V CB 0.002 31.661 31.823 -0.273 0.000 1.153 111 V HN 0.362 nan 8.190 nan 0.000 0.433 112 G N 0.734 109.320 108.800 -0.357 0.000 2.422 112 G HA2 -0.198 3.765 3.960 0.004 0.000 0.218 112 G HA3 -0.198 3.765 3.960 0.004 0.000 0.218 112 G C 1.079 175.650 174.900 -0.548 0.000 1.146 112 G CA 0.955 45.802 45.100 -0.422 0.000 0.769 112 G HN 0.561 nan 8.290 nan 0.000 0.547 113 D N 1.083 121.259 120.400 -0.373 0.000 2.351 113 D HA -0.021 4.621 4.640 0.004 0.000 0.216 113 D C 2.588 178.742 176.300 -0.244 0.000 0.968 113 D CA 0.828 54.677 54.000 -0.252 0.000 0.899 113 D CB -0.022 40.782 40.800 0.006 0.000 0.907 113 D HN 0.374 nan 8.370 nan 0.000 0.514 114 A N 0.152 122.673 122.820 -0.498 0.000 1.969 114 A HA -0.153 4.169 4.320 0.004 0.000 0.218 114 A C 1.818 179.004 177.584 -0.664 0.000 1.169 114 A CA 0.728 52.405 52.037 -0.600 0.000 0.635 114 A CB -0.807 17.631 19.000 -0.937 0.000 0.810 114 A HN 0.313 nan 8.150 nan 0.000 0.445 115 Y N -2.258 117.723 120.300 -0.530 0.000 2.373 115 Y HA -0.124 4.428 4.550 0.004 0.000 0.293 115 Y C 1.823 177.741 175.900 0.030 0.000 1.129 115 Y CA 0.132 58.041 58.100 -0.318 0.000 1.226 115 Y CB -0.263 38.025 38.460 -0.287 0.000 1.000 115 Y HN 0.286 nan 8.280 nan 0.000 0.549 116 F N 0.528 120.561 119.950 0.138 0.000 2.380 116 F HA -0.272 4.257 4.527 0.004 0.000 0.299 116 F C 2.394 178.285 175.800 0.152 0.000 1.064 116 F CA 1.023 59.114 58.000 0.152 0.000 1.432 116 F CB -0.892 38.168 39.000 0.101 0.000 1.089 116 F HN 0.111 nan 8.300 nan 0.000 0.562 117 S N -1.626 114.289 115.700 0.358 0.000 2.452 117 S HA 0.073 4.545 4.470 0.004 0.000 0.225 117 S C 0.764 175.524 174.600 0.266 0.000 1.057 117 S CA -0.053 58.316 58.200 0.282 0.000 0.949 117 S CB -0.767 62.596 63.200 0.272 0.000 0.836 117 S HN -0.118 nan 8.310 nan 0.000 0.518 118 V N 5.073 125.181 119.914 0.322 0.000 2.458 118 V HA 0.213 4.335 4.120 0.004 0.000 0.287 118 V C -2.300 173.928 176.094 0.224 0.000 1.009 118 V CA -1.079 61.382 62.300 0.268 0.000 1.091 118 V CB -0.213 31.810 31.823 0.333 0.000 0.960 118 V HN 0.299 nan 8.190 nan 0.000 0.476 119 P HA 0.225 nan 4.420 nan 0.000 0.272 119 P C -0.643 176.740 177.300 0.138 0.000 1.230 119 P CA -0.457 62.732 63.100 0.148 0.000 0.788 119 P CB 0.650 32.417 31.700 0.112 0.000 0.949 120 L N 2.248 123.548 121.223 0.128 0.000 2.295 120 L HA 0.364 4.706 4.340 0.004 0.000 0.285 120 L C -0.222 176.699 176.870 0.086 0.000 1.035 120 L CA -0.753 54.147 54.840 0.099 0.000 0.806 120 L CB 0.644 42.751 42.059 0.080 0.000 1.214 120 L HN 0.234 nan 8.230 nan 0.000 0.426 121 D N 3.209 123.654 120.400 0.076 0.000 2.661 121 D HA -0.166 4.477 4.640 0.004 0.000 0.244 121 D C 1.154 177.509 176.300 0.092 0.000 1.196 121 D CA 0.948 54.996 54.000 0.079 0.000 0.881 121 D CB 0.638 41.483 40.800 0.074 0.000 1.141 121 D HN 0.771 nan 8.370 nan 0.000 0.530 122 E N 2.560 122.798 120.200 0.063 0.000 2.233 122 E HA -0.268 4.085 4.350 0.004 0.000 0.199 122 E C 0.564 177.171 176.600 0.011 0.000 1.004 122 E CA 1.191 57.613 56.400 0.038 0.000 0.819 122 E CB 0.210 29.926 29.700 0.027 0.000 0.738 122 E HN 0.530 nan 8.360 nan 0.000 0.478 123 D N -1.142 119.277 120.400 0.031 0.000 2.349 123 D HA -0.041 4.601 4.640 0.004 0.000 0.224 123 D C 0.732 176.996 176.300 -0.059 0.000 1.029 123 D CA 0.261 54.254 54.000 -0.012 0.000 0.879 123 D CB 0.111 40.929 40.800 0.030 0.000 0.906 123 D HN 0.239 nan 8.370 nan 0.000 0.528 124 F N 0.637 120.491 119.950 -0.160 0.000 2.694 124 F HA 0.188 4.717 4.527 0.004 0.000 0.292 124 F C 2.007 177.636 175.800 -0.285 0.000 1.121 124 F CA -0.055 57.831 58.000 -0.189 0.000 1.352 124 F CB 0.340 39.305 39.000 -0.058 0.000 1.107 124 F HN -0.281 nan 8.300 nan 0.000 0.597 125 R N 1.333 121.784 120.500 -0.081 0.000 2.133 125 R HA -0.269 4.073 4.340 0.004 0.000 0.245 125 R C 2.246 178.440 176.300 -0.177 0.000 1.137 125 R CA 2.436 58.488 56.100 -0.079 0.000 0.947 125 R CB -0.744 29.551 30.300 -0.009 0.000 0.865 125 R HN 0.378 nan 8.270 nan 0.000 0.437 126 K N -0.143 120.085 120.400 -0.288 0.000 2.173 126 K HA -0.219 4.103 4.320 0.004 0.000 0.207 126 K C 1.540 178.039 176.600 -0.168 0.000 1.046 126 K CA 1.930 58.089 56.287 -0.215 0.000 0.929 126 K CB -0.499 31.858 32.500 -0.239 0.000 0.720 126 K HN 0.217 nan 8.250 nan 0.000 0.453 127 Y N 2.476 122.551 120.300 -0.376 0.000 2.421 127 Y HA -0.073 4.479 4.550 0.004 0.000 0.292 127 Y C 2.271 177.998 175.900 -0.288 0.000 1.136 127 Y CA 1.183 58.937 58.100 -0.578 0.000 1.255 127 Y CB -0.826 36.987 38.460 -1.078 0.000 0.991 127 Y HN 0.357 nan 8.280 nan 0.000 0.552 128 T N -2.004 112.537 114.554 -0.022 0.000 3.272 128 T HA 0.504 4.856 4.350 0.004 0.000 0.250 128 T C 0.734 175.700 174.700 0.443 0.000 1.082 128 T CA -0.016 62.215 62.100 0.218 0.000 0.968 128 T CB -0.811 68.158 68.868 0.168 0.000 1.015 128 T HN 0.206 nan 8.240 nan 0.000 0.563 129 A N 1.737 124.726 122.820 0.281 0.000 2.511 129 A HA 0.572 4.894 4.320 0.004 0.000 0.242 129 A C -0.051 177.718 177.584 0.308 0.000 1.069 129 A CA -0.542 51.620 52.037 0.209 0.000 0.763 129 A CB -0.373 18.715 19.000 0.147 0.000 1.001 129 A HN 0.793 nan 8.150 nan 0.000 0.498 130 F N -0.648 119.406 119.950 0.172 0.000 2.692 130 F HA 0.869 5.398 4.527 0.004 0.000 0.320 130 F C -0.385 175.461 175.800 0.077 0.000 1.123 130 F CA -0.839 57.229 58.000 0.112 0.000 0.961 130 F CB 1.303 40.366 39.000 0.106 0.000 1.383 130 F HN 0.389 nan 8.300 nan 0.000 0.483 131 T N 1.901 116.643 114.554 0.312 0.000 2.912 131 T HA 0.556 4.908 4.350 0.004 0.000 0.299 131 T C -0.836 173.968 174.700 0.172 0.000 1.052 131 T CA -0.488 61.695 62.100 0.138 0.000 0.996 131 T CB 1.809 70.695 68.868 0.031 0.000 1.070 131 T HN 0.616 nan 8.240 nan 0.000 0.465 132 I N 4.812 125.451 120.570 0.116 0.000 2.307 132 I HA 0.263 4.435 4.170 0.004 0.000 0.287 132 I C -1.875 174.242 176.117 -0.001 0.000 1.054 132 I CA -2.284 59.062 61.300 0.078 0.000 1.218 132 I CB 1.116 39.184 38.000 0.114 0.000 1.398 132 I HN 0.313 nan 8.210 nan 0.000 0.475 133 P HA 0.017 nan 4.420 nan 0.000 0.271 133 P C -0.461 176.809 177.300 -0.050 0.000 1.238 133 P CA -0.061 63.012 63.100 -0.045 0.000 0.794 133 P CB 0.729 32.395 31.700 -0.056 0.000 0.959 134 S N -0.339 115.328 115.700 -0.056 0.000 2.536 134 S HA 0.537 5.009 4.470 0.004 0.000 0.298 134 S C 0.123 174.688 174.600 -0.058 0.000 1.083 134 S CA -1.051 57.117 58.200 -0.055 0.000 0.995 134 S CB 0.716 63.884 63.200 -0.053 0.000 1.058 134 S HN 0.294 nan 8.310 nan 0.000 0.488 135 I N 2.752 123.289 120.570 -0.055 0.000 2.598 135 I HA 0.095 4.267 4.170 0.004 0.000 0.284 135 I C 1.112 177.198 176.117 -0.052 0.000 1.140 135 I CA 0.354 61.621 61.300 -0.055 0.000 1.420 135 I CB -0.253 37.718 38.000 -0.049 0.000 1.387 135 I HN 1.003 nan 8.210 nan 0.000 0.553 136 N N 5.246 123.912 118.700 -0.056 0.000 2.753 136 N HA -0.282 4.460 4.740 0.004 0.000 0.251 136 N C 0.127 175.606 175.510 -0.052 0.000 1.097 136 N CA 1.199 54.217 53.050 -0.053 0.000 0.786 136 N CB -0.915 37.546 38.487 -0.043 0.000 1.137 136 N HN 0.824 nan 8.380 nan 0.000 0.566 137 N N -1.095 117.572 118.700 -0.056 0.000 2.725 137 N HA -0.219 4.524 4.740 0.004 0.000 0.249 137 N C -0.229 175.253 175.510 -0.047 0.000 1.103 137 N CA 1.323 54.341 53.050 -0.053 0.000 0.707 137 N CB -1.195 37.260 38.487 -0.054 0.000 1.043 137 N HN 0.736 nan 8.380 nan 0.000 0.553 138 E N -0.381 119.793 120.200 -0.045 0.000 2.511 138 E HA -0.021 4.331 4.350 0.004 0.000 0.196 138 E C 0.926 177.502 176.600 -0.041 0.000 1.066 138 E CA 0.866 57.242 56.400 -0.040 0.000 0.871 138 E CB 0.226 29.904 29.700 -0.037 0.000 0.863 138 E HN 0.620 nan 8.360 nan 0.000 0.520 139 T N -3.394 111.132 114.554 -0.046 0.000 2.843 139 T HA 0.232 4.584 4.350 0.004 0.000 0.302 139 T C -2.305 172.362 174.700 -0.056 0.000 1.232 139 T CA -1.599 60.471 62.100 -0.050 0.000 1.009 139 T CB 1.967 70.805 68.868 -0.051 0.000 1.254 139 T HN -0.313 nan 8.240 nan 0.000 0.504 140 P HA 0.208 nan 4.420 nan 0.000 0.223 140 P C 0.893 178.149 177.300 -0.074 0.000 1.151 140 P CA 1.174 64.234 63.100 -0.067 0.000 0.787 140 P CB -0.578 31.079 31.700 -0.071 0.000 0.788 141 G N 0.543 109.296 108.800 -0.078 0.000 3.039 141 G HA2 -0.107 3.855 3.960 0.004 0.000 0.686 141 G HA3 -0.107 3.855 3.960 0.004 0.000 0.686 141 G C -0.746 174.084 174.900 -0.117 0.000 1.066 141 G CA -0.784 44.268 45.100 -0.081 0.000 0.774 141 G HN 0.089 nan 8.290 nan 0.000 0.591 142 I N 2.043 122.535 120.570 -0.129 0.000 2.471 142 I HA 0.419 4.591 4.170 0.004 0.000 0.286 142 I C 1.194 177.119 176.117 -0.319 0.000 1.079 142 I CA 0.332 61.483 61.300 -0.248 0.000 1.398 142 I CB 0.760 38.616 38.000 -0.239 0.000 1.403 142 I HN 0.480 nan 8.210 nan 0.000 0.530 143 R N 5.441 125.662 120.500 -0.465 0.000 2.562 143 R HA 0.690 5.032 4.340 0.004 0.000 0.298 143 R C -1.371 174.526 176.300 -0.672 0.000 0.961 143 R CA -0.747 55.084 56.100 -0.447 0.000 0.881 143 R CB 1.671 31.813 30.300 -0.263 0.000 1.159 143 R HN 0.443 nan 8.270 nan 0.000 0.450 144 Y N 0.045 119.981 120.300 -0.607 0.000 2.669 144 Y HA 0.320 4.872 4.550 0.004 0.000 0.335 144 Y C -0.261 175.265 175.900 -0.624 0.000 1.116 144 Y CA -0.904 56.800 58.100 -0.661 0.000 1.081 144 Y CB 2.089 40.001 38.460 -0.912 0.000 1.297 144 Y HN 0.491 nan 8.280 nan 0.000 0.484 145 Q N -0.650 119.068 119.800 -0.136 0.000 2.511 145 Q HA 0.555 4.897 4.340 0.004 0.000 0.289 145 Q C -2.157 173.915 176.000 0.119 0.000 1.021 145 Q CA -1.112 54.718 55.803 0.045 0.000 0.785 145 Q CB 2.280 31.042 28.738 0.040 0.000 1.472 145 Q HN 0.602 nan 8.270 nan 0.000 0.411 146 Y N 0.574 120.966 120.300 0.153 0.000 2.354 146 Y HA 0.305 4.857 4.550 0.004 0.000 0.322 146 Y C 0.533 176.489 175.900 0.094 0.000 1.253 146 Y CA 0.054 58.254 58.100 0.167 0.000 1.272 146 Y CB 1.585 40.166 38.460 0.202 0.000 1.255 146 Y HN 0.800 nan 8.280 nan 0.000 0.500 147 N N -0.511 118.346 118.700 0.262 0.000 2.317 147 N HA 0.130 4.872 4.740 0.004 0.000 0.199 147 N C -0.750 174.882 175.510 0.203 0.000 1.145 147 N CA 0.049 53.200 53.050 0.170 0.000 0.882 147 N CB 0.991 39.539 38.487 0.101 0.000 1.113 147 N HN 0.327 nan 8.380 nan 0.000 0.486 148 V N -1.103 118.995 119.914 0.307 0.000 3.177 148 V HA 0.493 4.616 4.120 0.004 0.000 0.319 148 V C 0.021 176.305 176.094 0.317 0.000 1.125 148 V CA -1.214 61.278 62.300 0.320 0.000 1.029 148 V CB 1.189 33.255 31.823 0.403 0.000 1.119 148 V HN -0.053 nan 8.190 nan 0.000 0.452 149 L N 3.515 124.894 121.223 0.261 0.000 2.534 149 L HA 0.298 4.640 4.340 0.004 0.000 0.271 149 L C -2.008 174.912 176.870 0.084 0.000 1.178 149 L CA -1.098 53.832 54.840 0.150 0.000 0.907 149 L CB 0.537 42.666 42.059 0.118 0.000 1.164 149 L HN 0.572 nan 8.230 nan 0.000 0.482 150 P HA 0.137 nan 4.420 nan 0.000 0.282 150 P C -1.271 175.956 177.300 -0.122 0.000 1.249 150 P CA -0.700 62.134 63.100 -0.444 0.000 0.806 150 P CB 0.926 31.880 31.700 -1.243 0.000 0.984 151 Q N 0.839 120.665 119.800 0.042 0.000 2.313 151 Q HA 0.442 4.784 4.340 0.004 0.000 0.266 151 Q C 1.348 177.514 176.000 0.277 0.000 0.989 151 Q CA 0.956 56.849 55.803 0.150 0.000 0.890 151 Q CB 0.015 28.801 28.738 0.080 0.000 1.200 151 Q HN 0.852 nan 8.270 nan 0.000 0.396 152 G N 1.254 110.206 108.800 0.253 0.000 2.213 152 G HA2 -0.253 3.710 3.960 0.004 0.000 0.236 152 G HA3 -0.253 3.710 3.960 0.004 0.000 0.236 152 G C -0.677 174.456 174.900 0.387 0.000 0.991 152 G CA -0.300 45.024 45.100 0.374 0.000 0.629 152 G HN 0.632 nan 8.290 nan 0.000 0.517 153 W N 3.079 124.321 121.300 -0.095 0.000 2.287 153 W HA 0.591 5.253 4.660 0.004 0.000 0.313 153 W C 1.462 177.799 176.519 -0.303 0.000 1.267 153 W CA -0.523 56.596 57.345 -0.377 0.000 1.201 153 W CB 0.989 29.992 29.460 -0.762 0.000 1.196 153 W HN 0.199 nan 8.180 nan 0.000 0.536 154 K N 3.592 123.566 120.400 -0.710 0.000 2.113 154 K HA -0.165 4.157 4.320 0.004 0.000 0.208 154 K C 1.734 177.546 176.600 -1.313 0.000 1.047 154 K CA 2.035 57.855 56.287 -0.779 0.000 0.928 154 K CB -0.617 31.617 32.500 -0.444 0.000 0.716 154 K HN 0.728 nan 8.250 nan 0.000 0.446 155 G N 0.356 107.676 108.800 -2.467 0.000 2.422 155 G HA2 -0.212 3.751 3.960 0.004 0.000 0.218 155 G HA3 -0.212 3.751 3.960 0.004 0.000 0.218 155 G C 1.418 175.365 174.900 -1.589 0.000 1.146 155 G CA 0.820 44.410 45.100 -2.516 0.000 0.769 155 G HN 0.366 nan 8.290 nan 0.000 0.547 156 S N 1.702 116.705 115.700 -1.161 0.000 2.365 156 S HA -0.117 4.355 4.470 0.004 0.000 0.221 156 S C 0.463 174.561 174.600 -0.838 0.000 1.037 156 S CA 1.799 59.486 58.200 -0.855 0.000 1.060 156 S CB -0.985 61.487 63.200 -1.215 0.000 0.974 156 S HN 0.429 nan 8.310 nan 0.000 0.427 157 P HA -0.100 nan 4.420 nan 0.000 0.216 157 P C 1.282 178.396 177.300 -0.311 0.000 1.150 157 P CA 1.670 64.617 63.100 -0.255 0.000 0.837 157 P CB -0.116 31.441 31.700 -0.238 0.000 0.786 158 A N 0.783 123.204 122.820 -0.665 0.000 1.828 158 A HA -0.161 4.162 4.320 0.004 0.000 0.215 158 A C 2.439 179.718 177.584 -0.508 0.000 1.203 158 A CA 1.754 53.322 52.037 -0.781 0.000 0.614 158 A CB -1.661 16.320 19.000 -1.698 0.000 0.844 158 A HN 0.095 nan 8.150 nan 0.000 0.445 159 I N -2.032 118.229 120.570 -0.515 0.000 2.300 159 I HA -0.265 3.907 4.170 0.004 0.000 0.252 159 I C 2.144 178.227 176.117 -0.057 0.000 1.119 159 I CA 1.639 62.807 61.300 -0.220 0.000 1.384 159 I CB -0.232 37.693 38.000 -0.125 0.000 1.062 159 I HN 0.419 nan 8.210 nan 0.000 0.426 160 F N 1.017 120.878 119.950 -0.148 0.000 2.765 160 F HA -0.010 4.519 4.527 0.004 0.000 0.302 160 F C 2.194 177.954 175.800 -0.066 0.000 1.111 160 F CA 0.149 58.133 58.000 -0.026 0.000 1.359 160 F CB -0.080 39.021 39.000 0.168 0.000 1.097 160 F HN -0.017 nan 8.300 nan 0.000 0.577 161 Q N 0.407 120.206 119.800 -0.001 0.000 2.029 161 Q HA -0.239 4.103 4.340 0.004 0.000 0.209 161 Q C 2.449 178.397 176.000 -0.087 0.000 0.999 161 Q CA 2.579 58.356 55.803 -0.042 0.000 0.857 161 Q CB -0.877 27.804 28.738 -0.095 0.000 0.926 161 Q HN 0.366 nan 8.270 nan 0.000 0.415 162 S N -0.765 114.864 115.700 -0.120 0.000 2.492 162 S HA -0.256 4.217 4.470 0.004 0.000 0.234 162 S C 1.981 176.430 174.600 -0.251 0.000 1.050 162 S CA 2.345 60.462 58.200 -0.139 0.000 1.203 162 S CB -1.004 62.125 63.200 -0.119 0.000 1.161 162 S HN 0.640 nan 8.310 nan 0.000 0.417 163 S N 0.909 116.349 115.700 -0.433 0.000 2.428 163 S HA -0.214 4.258 4.470 0.004 0.000 0.240 163 S C 1.712 175.986 174.600 -0.544 0.000 1.036 163 S CA 1.818 59.663 58.200 -0.592 0.000 1.009 163 S CB -0.519 62.073 63.200 -1.014 0.000 0.803 163 S HN 0.562 nan 8.310 nan 0.000 0.486 164 M N 1.864 121.232 119.600 -0.386 0.000 2.134 164 M HA -0.029 4.454 4.480 0.004 0.000 0.262 164 M C 2.105 178.289 176.300 -0.193 0.000 1.076 164 M CA 1.687 56.896 55.300 -0.152 0.000 1.143 164 M CB -1.458 31.182 32.600 0.067 0.000 1.346 164 M HN 0.168 nan 8.290 nan 0.000 0.421 165 T N 0.546 115.017 114.554 -0.138 0.000 2.649 165 T HA -0.245 4.107 4.350 0.004 0.000 0.268 165 T C 1.772 176.389 174.700 -0.138 0.000 1.036 165 T CA 2.115 64.156 62.100 -0.098 0.000 1.157 165 T CB -0.395 68.437 68.868 -0.059 0.000 0.861 165 T HN 0.257 nan 8.240 nan 0.000 0.445 166 K N 1.768 122.052 120.400 -0.192 0.000 2.001 166 K HA -0.051 4.271 4.320 0.004 0.000 0.208 166 K C 2.028 178.398 176.600 -0.384 0.000 1.048 166 K CA 1.272 57.437 56.287 -0.204 0.000 0.932 166 K CB -0.860 31.529 32.500 -0.183 0.000 0.715 166 K HN 0.498 nan 8.250 nan 0.000 0.437 167 I N -1.119 119.038 120.570 -0.688 0.000 3.010 167 I HA -0.039 4.134 4.170 0.004 0.000 0.271 167 I C 1.396 176.866 176.117 -1.079 0.000 1.293 167 I CA 1.418 61.816 61.300 -1.503 0.000 1.452 167 I CB -0.220 36.864 38.000 -1.526 0.000 1.082 167 I HN 0.114 nan 8.210 nan 0.000 0.484 168 L N -0.387 120.566 121.223 -0.450 0.000 2.749 168 L HA 0.217 4.559 4.340 0.004 0.000 0.242 168 L C 2.260 179.150 176.870 0.033 0.000 1.103 168 L CA 0.177 54.926 54.840 -0.151 0.000 0.906 168 L CB -0.081 41.934 42.059 -0.073 0.000 1.228 168 L HN 0.280 nan 8.230 nan 0.000 0.517 169 E N 1.411 121.605 120.200 -0.010 0.000 2.130 169 E HA -0.217 4.136 4.350 0.004 0.000 0.196 169 E C -0.749 175.940 176.600 0.149 0.000 0.998 169 E CA 1.520 57.957 56.400 0.063 0.000 0.806 169 E CB -0.309 29.411 29.700 0.032 0.000 0.738 169 E HN 0.354 nan 8.360 nan 0.000 0.459 170 P HA -0.154 nan 4.420 nan 0.000 0.212 170 P C 1.409 178.909 177.300 0.332 0.000 1.179 170 P CA 1.028 64.318 63.100 0.318 0.000 0.898 170 P CB -0.408 31.589 31.700 0.494 0.000 0.775 171 F N 0.851 120.998 119.950 0.328 0.000 2.202 171 F HA -0.178 4.351 4.527 0.004 0.000 0.301 171 F C 2.622 178.502 175.800 0.134 0.000 1.082 171 F CA 1.296 59.432 58.000 0.227 0.000 1.313 171 F CB -0.506 38.723 39.000 0.382 0.000 1.024 171 F HN -0.267 nan 8.300 nan 0.000 0.495 172 R N 1.043 121.715 120.500 0.287 0.000 2.113 172 R HA -0.167 4.175 4.340 0.004 0.000 0.231 172 R C 2.087 178.424 176.300 0.062 0.000 1.129 172 R CA 2.110 58.305 56.100 0.158 0.000 0.915 172 R CB -0.733 29.643 30.300 0.127 0.000 0.837 172 R HN 0.191 nan 8.270 nan 0.000 0.430 173 K N 0.207 120.642 120.400 0.058 0.000 2.432 173 K HA -0.100 4.222 4.320 0.004 0.000 0.196 173 K C 1.994 178.585 176.600 -0.014 0.000 1.038 173 K CA 0.692 56.993 56.287 0.022 0.000 0.986 173 K CB 0.036 32.557 32.500 0.034 0.000 0.782 173 K HN 0.356 nan 8.250 nan 0.000 0.485 174 Q N 1.902 121.681 119.800 -0.035 0.000 1.975 174 Q HA -0.170 4.173 4.340 0.004 0.000 0.205 174 Q C -0.347 175.565 176.000 -0.146 0.000 0.990 174 Q CA 1.925 57.670 55.803 -0.096 0.000 0.845 174 Q CB 0.107 28.747 28.738 -0.162 0.000 0.913 174 Q HN 0.305 nan 8.270 nan 0.000 0.420 175 N N -0.545 118.016 118.700 -0.232 0.000 2.844 175 N HA 0.260 5.003 4.740 0.004 0.000 0.268 175 N C -2.598 172.835 175.510 -0.128 0.000 1.574 175 N CA -1.660 51.272 53.050 -0.196 0.000 0.838 175 N CB 1.352 39.668 38.487 -0.285 0.000 1.177 175 N HN 0.089 nan 8.380 nan 0.000 0.495 176 P HA -0.072 nan 4.420 nan 0.000 0.242 176 P C 0.193 177.486 177.300 -0.011 0.000 1.198 176 P CA 0.684 63.772 63.100 -0.020 0.000 0.756 176 P CB 0.096 31.791 31.700 -0.008 0.000 0.911 177 D N -1.181 119.205 120.400 -0.023 0.000 2.363 177 D HA -0.049 4.594 4.640 0.004 0.000 0.226 177 D C 0.487 176.796 176.300 0.014 0.000 1.020 177 D CA 0.358 54.353 54.000 -0.008 0.000 0.892 177 D CB 0.044 40.835 40.800 -0.015 0.000 0.900 177 D HN 0.231 nan 8.370 nan 0.000 0.531 178 I N 0.653 121.238 120.570 0.026 0.000 2.474 178 I HA 0.183 4.356 4.170 0.004 0.000 0.294 178 I C -0.672 175.495 176.117 0.084 0.000 1.005 178 I CA -1.162 60.181 61.300 0.071 0.000 1.113 178 I CB 2.810 40.870 38.000 0.100 0.000 1.289 178 I HN -0.317 nan 8.210 nan 0.000 0.436 179 V N 7.282 127.252 119.914 0.093 0.000 2.293 179 V HA 0.389 4.511 4.120 0.004 0.000 0.275 179 V C 0.194 176.379 176.094 0.150 0.000 1.021 179 V CA -0.378 61.978 62.300 0.094 0.000 0.815 179 V CB 0.924 32.773 31.823 0.043 0.000 1.025 179 V HN 0.456 nan 8.190 nan 0.000 0.448 180 I N 4.991 125.667 120.570 0.178 0.000 2.396 180 I HA 0.449 4.621 4.170 0.004 0.000 0.292 180 I C -0.712 175.577 176.117 0.287 0.000 0.999 180 I CA -0.496 60.937 61.300 0.222 0.000 1.310 180 I CB 1.237 39.353 38.000 0.193 0.000 1.404 180 I HN 0.603 nan 8.210 nan 0.000 0.496 181 Y N 5.525 125.935 120.300 0.183 0.000 2.470 181 Y HA 0.334 4.886 4.550 0.004 0.000 0.341 181 Y C -0.883 175.190 175.900 0.289 0.000 1.021 181 Y CA -0.739 57.482 58.100 0.202 0.000 1.025 181 Y CB 1.661 40.230 38.460 0.182 0.000 1.266 181 Y HN 0.525 nan 8.280 nan 0.000 0.448 182 Q N 5.458 125.016 119.800 -0.404 0.000 2.322 182 Q HA 0.345 4.688 4.340 0.004 0.000 0.265 182 Q C -2.346 173.458 176.000 -0.327 0.000 0.985 182 Q CA -0.866 54.815 55.803 -0.204 0.000 0.849 182 Q CB 1.481 30.145 28.738 -0.123 0.000 1.274 182 Q HN 0.765 nan 8.270 nan 0.000 0.449 183 Y N 7.425 127.733 120.300 0.014 0.000 2.349 183 Y HA 0.314 4.866 4.550 0.004 0.000 0.324 183 Y C -0.199 175.834 175.900 0.222 0.000 1.005 183 Y CA -0.410 57.756 58.100 0.110 0.000 1.240 183 Y CB 0.638 39.272 38.460 0.291 0.000 1.117 183 Y HN 0.916 nan 8.280 nan 0.000 0.463 184 M N 1.249 120.798 119.600 -0.084 0.000 7.319 184 M HA -0.369 4.114 4.480 0.004 0.000 0.311 184 M C 0.535 176.972 176.300 0.229 0.000 0.480 184 M CA 1.963 57.303 55.300 0.067 0.000 1.311 184 M CB -1.409 31.341 32.600 0.251 0.000 0.421 184 M HN 0.651 nan 8.290 nan 0.000 0.799 185 D N 1.245 121.811 120.400 0.277 0.000 2.371 185 D HA 0.088 4.731 4.640 0.004 0.000 0.221 185 D C 0.241 176.572 176.300 0.053 0.000 0.986 185 D CA 0.786 54.874 54.000 0.146 0.000 0.899 185 D CB -0.179 40.687 40.800 0.110 0.000 0.902 185 D HN 0.340 nan 8.370 nan 0.000 0.530 186 D N 0.176 120.687 120.400 0.185 0.000 2.332 186 D HA 0.384 5.027 4.640 0.004 0.000 0.252 186 D C -0.360 176.001 176.300 0.102 0.000 1.050 186 D CA -0.518 53.547 54.000 0.108 0.000 0.970 186 D CB 2.052 42.961 40.800 0.182 0.000 1.141 186 D HN -0.130 nan 8.370 nan 0.000 0.485 187 L N 1.607 122.809 121.223 -0.036 0.000 2.439 187 L HA 0.272 4.615 4.340 0.004 0.000 0.270 187 L C -1.712 175.149 176.870 -0.014 0.000 0.972 187 L CA -0.622 54.251 54.840 0.054 0.000 0.836 187 L CB 1.170 43.228 42.059 -0.001 0.000 1.255 187 L HN 0.227 nan 8.230 nan 0.000 0.404 188 Y N 4.374 124.809 120.300 0.224 0.000 2.385 188 Y HA 0.508 5.060 4.550 0.004 0.000 0.341 188 Y C 0.065 176.086 175.900 0.202 0.000 0.965 188 Y CA -0.718 57.522 58.100 0.232 0.000 1.180 188 Y CB 1.493 40.136 38.460 0.304 0.000 1.139 188 Y HN 0.217 nan 8.280 nan 0.000 0.502 189 V N 4.332 124.399 119.914 0.255 0.000 2.304 189 V HA 0.562 4.684 4.120 0.004 0.000 0.269 189 V C 0.564 176.812 176.094 0.256 0.000 1.036 189 V CA -0.621 61.818 62.300 0.231 0.000 0.840 189 V CB 0.759 32.685 31.823 0.171 0.000 1.036 189 V HN 0.920 nan 8.190 nan 0.000 0.466 190 G N 3.497 112.421 108.800 0.206 0.000 2.434 190 G HA2 0.803 4.765 3.960 0.004 0.000 0.330 190 G HA3 0.803 4.765 3.960 0.004 0.000 0.330 190 G C -0.307 174.680 174.900 0.144 0.000 1.155 190 G CA 0.248 45.434 45.100 0.144 0.000 0.917 190 G HN 0.987 nan 8.290 nan 0.000 0.493 191 S N -0.984 114.771 115.700 0.091 0.000 2.654 191 S HA 0.420 4.892 4.470 0.004 0.000 0.267 191 S C -1.286 173.326 174.600 0.020 0.000 1.151 191 S CA -0.642 57.610 58.200 0.087 0.000 0.873 191 S CB 1.602 64.918 63.200 0.194 0.000 1.181 191 S HN 0.328 nan 8.310 nan 0.000 0.489 192 D N 0.285 120.700 120.400 0.026 0.000 2.563 192 D HA 0.350 4.992 4.640 0.004 0.000 0.237 192 D C 0.146 176.452 176.300 0.010 0.000 1.282 192 D CA -0.210 53.786 54.000 -0.007 0.000 0.816 192 D CB 0.268 41.058 40.800 -0.016 0.000 1.066 192 D HN 0.304 nan 8.370 nan 0.000 0.501 193 L N 0.819 122.074 121.223 0.054 0.000 2.461 193 L HA 0.112 4.454 4.340 0.004 0.000 0.259 193 L C 1.109 178.005 176.870 0.044 0.000 1.248 193 L CA 0.593 55.474 54.840 0.068 0.000 0.823 193 L CB 0.068 42.210 42.059 0.139 0.000 1.111 193 L HN -0.021 nan 8.230 nan 0.000 0.516 194 E N -0.065 120.162 120.200 0.045 0.000 2.349 194 E HA 0.050 4.402 4.350 0.004 0.000 0.265 194 E C 0.896 177.531 176.600 0.058 0.000 1.064 194 E CA -0.214 56.202 56.400 0.027 0.000 0.886 194 E CB 0.670 30.382 29.700 0.021 0.000 1.036 194 E HN 0.358 nan 8.360 nan 0.000 0.413 195 I N 2.873 123.461 120.570 0.030 0.000 2.290 195 I HA -0.216 3.957 4.170 0.004 0.000 0.253 195 I C 1.469 177.651 176.117 0.109 0.000 1.112 195 I CA 2.387 63.722 61.300 0.058 0.000 1.377 195 I CB -0.451 37.558 38.000 0.015 0.000 1.060 195 I HN 0.641 nan 8.210 nan 0.000 0.428 196 G N -1.193 107.655 108.800 0.080 0.000 2.408 196 G HA2 -0.138 3.825 3.960 0.004 0.000 0.213 196 G HA3 -0.138 3.825 3.960 0.004 0.000 0.213 196 G C 1.357 176.310 174.900 0.088 0.000 1.177 196 G CA 0.118 45.264 45.100 0.078 0.000 0.802 196 G HN 0.376 nan 8.290 nan 0.000 0.533 197 Q N 0.037 119.887 119.800 0.082 0.000 2.364 197 Q HA -0.084 4.258 4.340 0.004 0.000 0.209 197 Q C 1.869 177.932 176.000 0.106 0.000 0.977 197 Q CA 1.173 57.021 55.803 0.075 0.000 0.885 197 Q CB -0.286 28.488 28.738 0.059 0.000 0.941 197 Q HN 0.754 nan 8.270 nan 0.000 0.464 198 H N 1.081 120.178 119.070 0.045 0.000 2.266 198 H HA 0.090 4.649 4.556 0.004 0.000 0.308 198 H C 1.721 177.091 175.328 0.070 0.000 1.057 198 H CA 1.448 57.532 56.048 0.059 0.000 1.330 198 H CB 0.148 29.945 29.762 0.060 0.000 1.400 198 H HN 0.019 nan 8.280 nan 0.000 0.503 199 R N -0.234 120.321 120.500 0.091 0.000 2.316 199 R HA -0.118 4.224 4.340 0.004 0.000 0.232 199 R C 1.797 178.095 176.300 -0.004 0.000 1.137 199 R CA 1.394 57.513 56.100 0.030 0.000 1.012 199 R CB -0.321 30.047 30.300 0.112 0.000 0.859 199 R HN 0.389 nan 8.270 nan 0.000 0.474 200 T N 0.889 115.449 114.554 0.009 0.000 2.671 200 T HA -0.097 4.255 4.350 0.004 0.000 0.250 200 T C 1.635 176.345 174.700 0.017 0.000 1.068 200 T CA 0.851 62.962 62.100 0.019 0.000 1.177 200 T CB -0.059 68.828 68.868 0.032 0.000 0.876 200 T HN 0.183 nan 8.240 nan 0.000 0.405 201 K N 0.366 120.779 120.400 0.022 0.000 2.442 201 K HA -0.033 4.290 4.320 0.004 0.000 0.198 201 K C 2.002 178.653 176.600 0.084 0.000 1.044 201 K CA 0.604 56.944 56.287 0.090 0.000 0.948 201 K CB -0.215 32.334 32.500 0.081 0.000 0.762 201 K HN 0.145 nan 8.250 nan 0.000 0.472 202 I N 1.286 121.809 120.570 -0.079 0.000 2.233 202 I HA -0.188 3.984 4.170 0.004 0.000 0.243 202 I C 2.115 178.203 176.117 -0.048 0.000 1.093 202 I CA 1.410 62.630 61.300 -0.133 0.000 1.380 202 I CB -0.186 37.643 38.000 -0.286 0.000 1.067 202 I HN 0.199 nan 8.210 nan 0.000 0.413 203 E N 0.707 120.893 120.200 -0.024 0.000 2.106 203 E HA -0.227 4.125 4.350 0.004 0.000 0.192 203 E C 2.007 178.608 176.600 0.000 0.000 0.984 203 E CA 1.575 57.970 56.400 -0.008 0.000 0.806 203 E CB -0.203 29.501 29.700 0.005 0.000 0.750 203 E HN 0.536 nan 8.360 nan 0.000 0.458 204 E N 0.278 120.499 120.200 0.035 0.000 2.077 204 E HA -0.173 4.179 4.350 0.004 0.000 0.193 204 E C 2.200 178.777 176.600 -0.039 0.000 0.989 204 E CA 1.083 57.520 56.400 0.061 0.000 0.800 204 E CB -0.265 29.541 29.700 0.177 0.000 0.746 204 E HN 0.332 nan 8.360 nan 0.000 0.452 205 L N 1.049 122.178 121.223 -0.157 0.000 2.079 205 L HA -0.212 4.130 4.340 0.004 0.000 0.210 205 L C 2.465 179.211 176.870 -0.207 0.000 1.081 205 L CA 1.180 55.713 54.840 -0.512 0.000 0.752 205 L CB -0.082 41.715 42.059 -0.437 0.000 0.896 205 L HN 0.108 nan 8.230 nan 0.000 0.433 206 R N -0.629 119.812 120.500 -0.100 0.000 2.127 206 R HA -0.218 4.125 4.340 0.004 0.000 0.238 206 R C 2.124 178.414 176.300 -0.016 0.000 1.134 206 R CA 1.553 57.623 56.100 -0.051 0.000 0.975 206 R CB -0.167 30.113 30.300 -0.033 0.000 0.865 206 R HN 0.458 nan 8.270 nan 0.000 0.447 207 Q N -1.259 118.539 119.800 -0.002 0.000 2.212 207 Q HA -0.042 4.300 4.340 0.004 0.000 0.199 207 Q C 1.734 177.779 176.000 0.076 0.000 0.950 207 Q CA 0.936 56.754 55.803 0.025 0.000 0.863 207 Q CB -0.115 28.635 28.738 0.020 0.000 0.944 207 Q HN 0.496 nan 8.270 nan 0.000 0.465 208 H N -0.518 118.515 119.070 -0.063 0.000 2.456 208 H HA -0.045 4.513 4.556 0.004 0.000 0.296 208 H C 1.334 176.751 175.328 0.149 0.000 1.079 208 H CA 0.795 56.837 56.048 -0.010 0.000 1.322 208 H CB 0.295 29.997 29.762 -0.100 0.000 1.388 208 H HN 0.197 nan 8.280 nan 0.000 0.538 209 L N 0.229 121.528 121.223 0.128 0.000 2.270 209 L HA -0.076 4.266 4.340 0.004 0.000 0.210 209 L C 2.497 179.445 176.870 0.130 0.000 1.104 209 L CA 0.114 55.032 54.840 0.129 0.000 0.804 209 L CB 0.003 42.070 42.059 0.014 0.000 0.937 209 L HN 0.317 nan 8.230 nan 0.000 0.450 210 L N 0.180 121.447 121.223 0.074 0.000 2.141 210 L HA -0.141 4.202 4.340 0.004 0.000 0.209 210 L C 2.077 178.972 176.870 0.042 0.000 1.094 210 L CA 0.951 55.821 54.840 0.050 0.000 0.763 210 L CB -0.025 42.049 42.059 0.024 0.000 0.908 210 L HN 0.195 nan 8.230 nan 0.000 0.437 211 R N -0.681 119.824 120.500 0.008 0.000 4.464 211 R HA -0.093 4.250 4.340 0.004 0.000 0.229 211 R C 0.077 176.250 176.300 -0.213 0.000 1.916 211 R CA 0.153 56.174 56.100 -0.132 0.000 1.601 211 R CB -0.058 30.111 30.300 -0.218 0.000 1.315 211 R HN 0.450 nan 8.270 nan 0.000 0.725 212 W N -1.858 119.436 121.300 -0.010 0.000 0.820 212 W HA 0.139 4.801 4.660 0.004 0.000 0.141 212 W C 0.440 176.975 176.519 0.028 0.000 0.630 212 W CA 0.493 57.833 57.345 -0.008 0.000 0.454 212 W CB 0.408 29.833 29.460 -0.059 0.000 0.673 212 W HN 0.382 nan 8.180 nan 0.000 0.401 213 G N 0.644 109.583 108.800 0.231 0.000 4.371 213 G HA2 0.152 4.114 3.960 0.004 0.000 0.160 213 G HA3 0.152 4.114 3.960 0.004 0.000 0.160 213 G C -0.277 174.683 174.900 0.099 0.000 1.271 213 G CA 0.242 45.440 45.100 0.164 0.000 0.982 213 G HN 0.063 nan 8.290 nan 0.000 0.318 214 L N -1.091 120.166 121.223 0.056 0.000 2.304 214 L HA 0.896 5.238 4.340 0.004 0.000 0.268 214 L C 1.158 178.040 176.870 0.021 0.000 1.010 214 L CA 0.008 54.866 54.840 0.029 0.000 0.813 214 L CB 1.802 43.844 42.059 -0.029 0.000 1.315 214 L HN 0.118 nan 8.230 nan 0.000 0.445 215 T N -1.141 113.424 114.554 0.017 0.000 3.113 215 T HA -0.049 4.303 4.350 0.004 0.000 0.256 215 T C 0.828 175.522 174.700 -0.009 0.000 1.131 215 T CA 0.793 62.898 62.100 0.009 0.000 1.074 215 T CB -0.510 68.366 68.868 0.014 0.000 0.944 215 T HN 0.922 nan 8.240 nan 0.000 0.516 216 T N 4.333 118.872 114.554 -0.025 0.000 1.006 216 T HA -0.118 4.234 4.350 0.004 0.000 0.722 216 T C -2.839 171.835 174.700 -0.043 0.000 0.984 216 T CA -0.033 62.038 62.100 -0.048 0.000 3.823 216 T CB -0.074 68.757 68.868 -0.061 0.000 2.145 216 T HN 0.332 nan 8.240 nan 0.000 0.370 217 P HA 0.440 nan 4.420 nan 0.000 0.296 217 P C -0.550 176.717 177.300 -0.055 0.000 1.301 217 P CA -0.742 62.332 63.100 -0.043 0.000 0.862 217 P CB 1.079 32.754 31.700 -0.040 0.000 1.046 218 D N 2.225 122.597 120.400 -0.047 0.000 2.433 218 D HA 0.339 4.982 4.640 0.004 0.000 0.255 218 D C 0.326 176.590 176.300 -0.060 0.000 1.226 218 D CA -0.068 53.902 54.000 -0.050 0.000 1.015 218 D CB 0.737 41.524 40.800 -0.021 0.000 1.091 218 D HN 0.382 nan 8.370 nan 0.000 0.527 219 K N -1.260 119.102 120.400 -0.064 0.000 1.699 219 K HA 0.598 4.920 4.320 0.004 0.000 0.281 219 K C -0.643 175.927 176.600 -0.050 0.000 0.790 219 K CA -0.964 55.277 56.287 -0.077 0.000 0.451 219 K CB 0.876 33.306 32.500 -0.116 0.000 2.718 219 K HN 0.314 nan 8.250 nan 0.000 0.951 232 Y N 1.402 121.713 120.300 0.018 0.000 2.469 232 Y HA 0.293 4.846 4.550 0.004 0.000 0.353 232 Y C 0.746 176.655 175.900 0.015 0.000 1.269 232 Y CA 0.064 58.183 58.100 0.032 0.000 1.504 232 Y CB 0.533 39.016 38.460 0.037 0.000 1.369 232 Y HN 0.139 nan 8.280 nan 0.000 0.654 233 E N 1.004 121.256 120.200 0.086 0.000 2.212 233 E HA 0.424 4.776 4.350 0.004 0.000 0.270 233 E C -1.204 175.172 176.600 -0.373 0.000 0.956 233 E CA -0.672 55.668 56.400 -0.100 0.000 0.825 233 E CB 1.372 30.988 29.700 -0.141 0.000 1.167 233 E HN 0.331 nan 8.360 nan 0.000 0.400 234 L N 1.990 123.032 121.223 -0.301 0.000 2.379 234 L HA 0.418 4.760 4.340 0.004 0.000 0.269 234 L C -0.024 176.471 176.870 -0.625 0.000 1.084 234 L CA -0.777 53.912 54.840 -0.250 0.000 0.802 234 L CB 0.662 42.801 42.059 0.134 0.000 1.175 234 L HN 0.506 nan 8.230 nan 0.000 0.448 235 H N 1.840 120.835 119.070 -0.124 0.000 2.348 235 H HA 0.162 4.720 4.556 0.004 0.000 0.232 235 H C -1.917 172.962 175.328 -0.749 0.000 1.419 235 H CA -1.758 54.101 56.048 -0.315 0.000 1.416 235 H CB 0.639 30.303 29.762 -0.163 0.000 1.510 235 H HN 0.413 nan 8.280 nan 0.000 0.507 236 P HA -0.231 nan 4.420 nan 0.000 0.216 236 P C 1.212 177.982 177.300 -0.883 0.000 1.157 236 P CA 1.447 63.351 63.100 -1.994 0.000 0.880 236 P CB 0.373 31.249 31.700 -1.373 0.000 0.791 237 D N 0.595 120.703 120.400 -0.486 0.000 2.254 237 D HA -0.217 4.425 4.640 0.004 0.000 0.201 237 D C 1.368 177.574 176.300 -0.156 0.000 0.998 237 D CA 1.303 55.157 54.000 -0.243 0.000 0.885 237 D CB -0.625 40.072 40.800 -0.172 0.000 0.915 237 D HN 0.315 nan 8.370 nan 0.000 0.460 238 K N -0.744 119.557 120.400 -0.166 0.000 2.372 238 K HA 0.054 4.376 4.320 0.004 0.000 0.200 238 K C -0.218 176.478 176.600 0.159 0.000 1.022 238 K CA -0.546 55.738 56.287 -0.006 0.000 1.125 238 K CB 0.377 32.888 32.500 0.019 0.000 0.855 238 K HN 0.074 nan 8.250 nan 0.000 0.524 239 W N 2.339 123.658 121.300 0.032 0.000 2.485 239 W HA 0.129 4.792 4.660 0.004 0.000 0.315 239 W C 0.111 176.651 176.519 0.035 0.000 1.304 239 W CA -0.415 56.955 57.345 0.041 0.000 1.345 239 W CB -0.101 29.374 29.460 0.025 0.000 1.368 239 W HN -0.185 nan 8.180 nan 0.000 0.497 240 T N 2.545 117.250 114.554 0.252 0.000 2.855 240 T HA 0.407 4.759 4.350 0.004 0.000 0.281 240 T C 0.067 174.841 174.700 0.123 0.000 1.007 240 T CA -0.658 61.536 62.100 0.156 0.000 1.009 240 T CB 2.267 71.203 68.868 0.114 0.000 0.983 240 T HN -0.055 nan 8.240 nan 0.000 0.455 241 V N 2.668 122.645 119.914 0.105 0.000 2.924 241 V HA 0.155 4.278 4.120 0.004 0.000 0.305 241 V C 0.123 176.254 176.094 0.062 0.000 1.073 241 V CA -0.167 62.182 62.300 0.081 0.000 1.098 241 V CB 1.345 33.228 31.823 0.100 0.000 1.000 241 V HN 0.748 nan 8.190 nan 0.000 0.484 242 Q N 4.622 124.442 119.800 0.032 0.000 2.569 242 Q HA 0.372 4.714 4.340 0.004 0.000 0.226 242 Q C -2.354 173.701 176.000 0.092 0.000 1.136 242 Q CA -1.587 54.240 55.803 0.040 0.000 0.947 242 Q CB 0.698 29.427 28.738 -0.016 0.000 1.218 242 Q HN 0.503 nan 8.270 nan 0.000 0.547 243 P HA 0.002 nan 4.420 nan 0.000 0.269 243 P C -0.233 177.155 177.300 0.146 0.000 1.217 243 P CA -0.169 63.005 63.100 0.124 0.000 0.783 243 P CB 0.704 32.455 31.700 0.085 0.000 0.898 244 I N 0.788 121.451 120.570 0.156 0.000 2.634 244 I HA 0.108 4.281 4.170 0.004 0.000 0.284 244 I C 0.735 176.906 176.117 0.090 0.000 1.124 244 I CA -0.042 61.362 61.300 0.173 0.000 1.417 244 I CB 0.376 38.464 38.000 0.146 0.000 1.396 244 I HN 0.120 nan 8.210 nan 0.000 0.571 245 V N 5.159 125.139 119.914 0.109 0.000 3.103 245 V HA 0.716 4.838 4.120 0.004 0.000 0.318 245 V C -0.695 175.446 176.094 0.078 0.000 1.114 245 V CA -0.887 61.458 62.300 0.075 0.000 1.020 245 V CB 2.149 34.019 31.823 0.079 0.000 1.085 245 V HN 0.563 nan 8.190 nan 0.000 0.446 246 L N 1.757 123.025 121.223 0.075 0.000 2.431 246 L HA 0.579 4.922 4.340 0.004 0.000 0.266 246 L C -2.477 174.474 176.870 0.134 0.000 0.978 246 L CA -1.698 53.206 54.840 0.107 0.000 0.822 246 L CB 2.649 44.763 42.059 0.091 0.000 1.310 246 L HN 0.588 nan 8.230 nan 0.000 0.409 247 P HA -0.037 nan 4.420 nan 0.000 0.262 247 P C -0.631 176.755 177.300 0.142 0.000 1.199 247 P CA -0.014 63.138 63.100 0.087 0.000 0.763 247 P CB 0.826 32.530 31.700 0.008 0.000 0.790 248 E N 2.876 123.111 120.200 0.059 0.000 2.028 248 E HA 0.125 4.477 4.350 0.004 0.000 0.275 248 E C -0.431 176.142 176.600 -0.045 0.000 1.171 248 E CA -0.480 55.980 56.400 0.100 0.000 1.186 248 E CB -0.336 29.402 29.700 0.064 0.000 1.256 248 E HN 0.095 nan 8.360 nan 0.000 0.474 249 K N 1.369 121.597 120.400 -0.286 0.000 2.270 249 K HA 0.063 4.385 4.320 0.004 0.000 0.276 249 K C 0.489 176.875 176.600 -0.357 0.000 1.023 249 K CA -0.143 55.734 56.287 -0.683 0.000 0.955 249 K CB 0.963 32.378 32.500 -1.808 0.000 0.975 249 K HN 0.251 nan 8.250 nan 0.000 0.471 250 D N 0.316 120.566 120.400 -0.250 0.000 2.085 250 D HA -0.026 4.616 4.640 0.004 0.000 0.199 250 D C -0.235 176.039 176.300 -0.043 0.000 0.981 250 D CA 1.197 55.151 54.000 -0.076 0.000 0.834 250 D CB 0.401 41.161 40.800 -0.067 0.000 0.992 250 D HN 0.397 nan 8.370 nan 0.000 0.457 251 S N -1.219 114.392 115.700 -0.148 0.000 2.578 251 S HA 0.495 4.967 4.470 0.004 0.000 0.301 251 S C -1.206 173.270 174.600 -0.207 0.000 1.091 251 S CA -0.649 57.528 58.200 -0.038 0.000 1.032 251 S CB 1.259 64.445 63.200 -0.023 0.000 1.064 251 S HN 0.166 nan 8.310 nan 0.000 0.508 252 W N 1.835 123.133 121.300 -0.003 0.000 2.475 252 W HA 0.405 5.067 4.660 0.004 0.000 0.320 252 W C 0.626 177.143 176.519 -0.002 0.000 1.022 252 W CA -0.656 56.687 57.345 -0.003 0.000 1.240 252 W CB 0.878 30.335 29.460 -0.004 0.000 1.328 252 W HN 0.679 nan 8.180 nan 0.000 0.439 253 T N -1.562 113.070 114.554 0.130 0.000 2.847 253 T HA 0.223 4.575 4.350 0.004 0.000 0.279 253 T C 0.960 175.733 174.700 0.122 0.000 0.984 253 T CA -0.666 61.488 62.100 0.091 0.000 0.988 253 T CB 1.320 70.206 68.868 0.030 0.000 1.040 253 T HN 0.183 nan 8.240 nan 0.000 0.528 254 V N 1.692 121.655 119.914 0.083 0.000 2.392 254 V HA -0.190 3.932 4.120 0.004 0.000 0.249 254 V C 2.837 178.980 176.094 0.081 0.000 1.059 254 V CA 2.262 64.608 62.300 0.077 0.000 1.051 254 V CB -1.246 30.606 31.823 0.049 0.000 0.658 254 V HN 0.990 nan 8.190 nan 0.000 0.455 255 N N -0.069 118.670 118.700 0.065 0.000 2.039 255 N HA -0.223 4.519 4.740 0.004 0.000 0.193 255 N C 1.615 177.179 175.510 0.090 0.000 1.044 255 N CA 1.699 54.783 53.050 0.058 0.000 0.847 255 N CB -0.104 38.401 38.487 0.030 0.000 1.030 255 N HN 0.431 nan 8.380 nan 0.000 0.422 256 D N 1.066 121.526 120.400 0.100 0.000 2.157 256 D HA -0.202 4.441 4.640 0.004 0.000 0.191 256 D C 2.029 178.517 176.300 0.313 0.000 1.004 256 D CA 1.115 55.207 54.000 0.154 0.000 0.854 256 D CB -0.416 40.439 40.800 0.093 0.000 0.936 256 D HN 0.451 nan 8.370 nan 0.000 0.446 257 I N 0.775 121.531 120.570 0.311 0.000 2.226 257 I HA -0.274 3.899 4.170 0.004 0.000 0.245 257 I C 2.553 178.746 176.117 0.127 0.000 1.100 257 I CA 0.989 62.418 61.300 0.215 0.000 1.374 257 I CB -0.302 37.773 38.000 0.125 0.000 1.057 257 I HN 0.027 nan 8.210 nan 0.000 0.413 258 Q N 0.897 120.761 119.800 0.108 0.000 2.061 258 Q HA -0.235 4.107 4.340 0.004 0.000 0.204 258 Q C 2.248 178.310 176.000 0.102 0.000 0.984 258 Q CA 1.484 57.337 55.803 0.083 0.000 0.846 258 Q CB -0.209 28.570 28.738 0.069 0.000 0.902 258 Q HN 0.460 nan 8.270 nan 0.000 0.421 259 K N 0.334 120.806 120.400 0.119 0.000 2.103 259 K HA -0.177 4.146 4.320 0.004 0.000 0.207 259 K C 2.095 178.789 176.600 0.156 0.000 1.048 259 K CA 0.868 57.238 56.287 0.139 0.000 0.930 259 K CB -0.189 32.381 32.500 0.116 0.000 0.716 259 K HN 0.066 nan 8.250 nan 0.000 0.444 260 L N 0.939 122.260 121.223 0.164 0.000 1.961 260 L HA -0.186 4.156 4.340 0.004 0.000 0.210 260 L C 2.127 179.029 176.870 0.055 0.000 1.072 260 L CA 1.533 56.455 54.840 0.137 0.000 0.749 260 L CB -0.675 41.479 42.059 0.158 0.000 0.889 260 L HN -0.106 nan 8.230 nan 0.000 0.432 261 V N 0.316 120.250 119.914 0.034 0.000 2.278 261 V HA -0.329 3.793 4.120 0.004 0.000 0.251 261 V C 2.571 178.665 176.094 -0.000 0.000 1.062 261 V CA 2.047 64.346 62.300 -0.002 0.000 1.038 261 V CB -1.689 30.135 31.823 0.003 0.000 0.646 261 V HN 0.696 nan 8.190 nan 0.000 0.447 262 G N -0.756 108.073 108.800 0.049 0.000 2.480 262 G HA2 -0.342 3.621 3.960 0.004 0.000 0.216 262 G HA3 -0.342 3.621 3.960 0.004 0.000 0.216 262 G C 1.635 176.504 174.900 -0.053 0.000 1.200 262 G CA 1.179 46.321 45.100 0.071 0.000 0.782 262 G HN 0.490 nan 8.290 nan 0.000 0.554 263 K N 0.079 120.463 120.400 -0.026 0.000 2.044 263 K HA -0.057 4.265 4.320 0.004 0.000 0.210 263 K C 2.619 179.110 176.600 -0.182 0.000 1.049 263 K CA 1.221 57.339 56.287 -0.281 0.000 0.927 263 K CB -0.348 32.166 32.500 0.023 0.000 0.713 263 K HN 0.357 nan 8.250 nan 0.000 0.443 264 L N 0.820 121.984 121.223 -0.098 0.000 1.971 264 L HA -0.268 4.074 4.340 0.004 0.000 0.215 264 L C 2.398 179.164 176.870 -0.174 0.000 1.072 264 L CA 1.877 56.644 54.840 -0.122 0.000 0.758 264 L CB -0.788 41.212 42.059 -0.098 0.000 0.889 264 L HN 0.337 nan 8.230 nan 0.000 0.433 265 N N -0.780 117.833 118.700 -0.146 0.000 2.132 265 N HA -0.285 4.457 4.740 0.004 0.000 0.191 265 N C 1.522 176.898 175.510 -0.223 0.000 1.015 265 N CA 1.762 54.723 53.050 -0.148 0.000 0.864 265 N CB -0.254 38.180 38.487 -0.088 0.000 1.006 265 N HN 0.450 nan 8.380 nan 0.000 0.430 266 W N 0.784 121.750 121.300 -0.557 0.000 2.409 266 W HA 0.123 4.786 4.660 0.005 0.000 0.299 266 W C 1.945 178.115 176.519 -0.582 0.000 1.203 266 W CA 1.410 58.308 57.345 -0.745 0.000 1.298 266 W CB -0.631 27.887 29.460 -1.571 0.000 1.127 266 W HN 0.034 nan 8.180 nan 0.000 0.528 267 A N 0.414 122.735 122.820 -0.832 0.000 2.209 267 A HA -0.055 4.268 4.320 0.004 0.000 0.212 267 A C 2.007 179.277 177.584 -0.523 0.000 1.158 267 A CA 1.626 53.079 52.037 -0.973 0.000 0.742 267 A CB -1.252 17.428 19.000 -0.532 0.000 0.790 267 A HN 0.415 nan 8.150 nan 0.000 0.472 268 S N -0.462 114.992 115.700 -0.410 0.000 2.436 268 S HA -0.188 4.284 4.470 0.004 0.000 0.228 268 S C 1.756 176.192 174.600 -0.274 0.000 1.014 268 S CA 0.930 58.981 58.200 -0.248 0.000 0.950 268 S CB -0.456 62.633 63.200 -0.186 0.000 0.784 268 S HN 0.683 nan 8.310 nan 0.000 0.504 269 Q N 0.821 120.365 119.800 -0.426 0.000 2.112 269 Q HA -0.063 4.279 4.340 0.004 0.000 0.206 269 Q C 2.082 177.886 176.000 -0.328 0.000 0.987 269 Q CA 1.975 57.544 55.803 -0.391 0.000 0.858 269 Q CB -0.447 27.876 28.738 -0.692 0.000 0.905 269 Q HN 0.637 nan 8.270 nan 0.000 0.420 270 I N -1.544 118.757 120.570 -0.449 0.000 2.585 270 I HA -0.099 4.073 4.170 0.004 0.000 0.254 270 I C 0.116 175.970 176.117 -0.439 0.000 1.129 270 I CA 0.397 61.447 61.300 -0.417 0.000 1.455 270 I CB 0.393 38.083 38.000 -0.517 0.000 1.111 270 I HN 0.068 nan 8.210 nan 0.000 0.433 271 Y N 1.000 121.131 120.300 -0.282 0.000 2.587 271 Y HA 0.291 4.843 4.550 0.004 0.000 0.328 271 Y C -1.878 173.906 175.900 -0.192 0.000 0.980 271 Y CA -2.118 55.849 58.100 -0.221 0.000 1.272 271 Y CB 0.447 38.777 38.460 -0.217 0.000 1.094 271 Y HN -0.072 nan 8.280 nan 0.000 0.503 272 P HA -0.111 nan 4.420 nan 0.000 0.225 272 P C 1.607 178.882 177.300 -0.042 0.000 1.148 272 P CA 1.210 64.275 63.100 -0.058 0.000 0.779 272 P CB 0.405 32.067 31.700 -0.063 0.000 0.780 273 G N -0.466 108.321 108.800 -0.022 0.000 2.509 273 G HA2 -0.092 3.871 3.960 0.004 0.000 0.218 273 G HA3 -0.092 3.871 3.960 0.004 0.000 0.218 273 G C 0.634 175.503 174.900 -0.052 0.000 1.124 273 G CA -0.063 45.018 45.100 -0.032 0.000 0.776 273 G HN 0.246 nan 8.290 nan 0.000 0.547 274 I N 0.672 121.204 120.570 -0.063 0.000 2.648 274 I HA 0.177 4.349 4.170 0.004 0.000 0.284 274 I C 0.126 176.192 176.117 -0.085 0.000 1.153 274 I CA 0.474 61.718 61.300 -0.093 0.000 1.426 274 I CB 0.861 38.787 38.000 -0.124 0.000 1.381 274 I HN -0.036 nan 8.210 nan 0.000 0.571 275 K N 4.492 124.841 120.400 -0.085 0.000 2.375 275 K HA 0.495 4.818 4.320 0.004 0.000 0.249 275 K C 0.064 176.615 176.600 -0.081 0.000 0.942 275 K CA -0.614 55.628 56.287 -0.075 0.000 0.806 275 K CB 2.760 35.221 32.500 -0.065 0.000 1.227 275 K HN 0.493 nan 8.250 nan 0.000 0.430 276 V N -1.535 118.336 119.914 -0.072 0.000 3.411 276 V HA 0.157 4.279 4.120 0.004 0.000 0.287 276 V C 1.470 177.527 176.094 -0.062 0.000 1.543 276 V CA -0.209 62.047 62.300 -0.072 0.000 1.028 276 V CB 0.268 32.051 31.823 -0.066 0.000 0.840 276 V HN 0.607 nan 8.190 nan 0.000 0.435 277 R N 1.083 121.550 120.500 -0.054 0.000 2.159 277 R HA -0.187 4.155 4.340 0.004 0.000 0.252 277 R C 2.380 178.651 176.300 -0.048 0.000 1.144 277 R CA 2.774 58.847 56.100 -0.045 0.000 0.961 277 R CB -0.466 29.809 30.300 -0.041 0.000 0.877 277 R HN 0.528 nan 8.270 nan 0.000 0.444 278 Q N -0.166 119.599 119.800 -0.058 0.000 2.230 278 Q HA -0.044 4.299 4.340 0.004 0.000 0.202 278 Q C 2.224 178.179 176.000 -0.075 0.000 0.963 278 Q CA 1.048 56.813 55.803 -0.063 0.000 0.866 278 Q CB 0.059 28.755 28.738 -0.070 0.000 0.931 278 Q HN 0.419 nan 8.270 nan 0.000 0.452 279 L N -0.835 120.337 121.223 -0.086 0.000 2.095 279 L HA -0.124 4.218 4.340 0.004 0.000 0.204 279 L C 2.532 179.365 176.870 -0.063 0.000 1.080 279 L CA 0.489 55.270 54.840 -0.098 0.000 0.759 279 L CB -0.323 41.667 42.059 -0.116 0.000 0.914 279 L HN 0.208 nan 8.230 nan 0.000 0.439 280 C N 0.269 119.540 119.300 -0.048 0.000 2.422 280 C HA -0.156 4.307 4.460 0.004 0.000 0.279 280 C C 2.764 177.739 174.990 -0.025 0.000 1.305 280 C CA 0.904 59.904 59.018 -0.030 0.000 1.757 280 C CB -0.622 27.102 27.740 -0.026 0.000 1.962 280 C HN 0.409 nan 8.230 nan 0.000 0.499 281 K N -0.036 120.345 120.400 -0.031 0.000 2.148 281 K HA -0.117 4.206 4.320 0.004 0.000 0.204 281 K C 1.594 178.180 176.600 -0.023 0.000 1.050 281 K CA 0.884 57.155 56.287 -0.026 0.000 0.942 281 K CB -0.313 32.169 32.500 -0.030 0.000 0.724 281 K HN 0.279 nan 8.250 nan 0.000 0.446 282 L N 0.754 121.958 121.223 -0.032 0.000 2.549 282 L HA -0.074 4.268 4.340 0.004 0.000 0.230 282 L C 0.163 177.028 176.870 -0.009 0.000 1.162 282 L CA 1.175 55.999 54.840 -0.027 0.000 0.834 282 L CB -0.016 42.014 42.059 -0.048 0.000 0.947 282 L HN 0.032 nan 8.230 nan 0.000 0.452 283 L N 0.298 121.517 121.223 -0.007 0.000 2.599 283 L HA 0.296 4.639 4.340 0.004 0.000 0.241 283 L C 0.248 177.120 176.870 0.003 0.000 1.207 283 L CA -0.068 54.775 54.840 0.005 0.000 0.987 283 L CB 0.141 42.206 42.059 0.009 0.000 1.318 283 L HN 0.201 nan 8.230 nan 0.000 0.458 284 R N -0.053 120.449 120.500 0.002 0.000 2.428 284 R HA 0.833 5.175 4.340 0.004 0.000 0.294 284 R C 0.575 176.878 176.300 0.005 0.000 1.000 284 R CA 0.057 56.158 56.100 0.001 0.000 0.960 284 R CB 0.990 31.289 30.300 -0.001 0.000 1.076 284 R HN 0.387 nan 8.270 nan 0.000 0.475 285 G N 1.399 110.202 108.800 0.004 0.000 2.641 285 G HA2 -0.285 3.677 3.960 0.004 0.000 0.254 285 G HA3 -0.285 3.677 3.960 0.004 0.000 0.254 285 G C -0.421 174.484 174.900 0.008 0.000 1.315 285 G CA 0.015 45.118 45.100 0.006 0.000 0.907 285 G HN 0.702 nan 8.290 nan 0.000 0.572 286 T N 2.200 116.759 114.554 0.008 0.000 3.629 286 T HA 0.416 4.768 4.350 0.004 0.000 0.317 286 T C 0.663 175.369 174.700 0.010 0.000 1.690 286 T CA 0.051 62.156 62.100 0.009 0.000 1.276 286 T CB -0.043 68.829 68.868 0.008 0.000 1.205 286 T HN 0.586 nan 8.240 nan 0.000 0.824 287 K N 1.524 121.931 120.400 0.012 0.000 2.202 287 K HA 0.593 4.915 4.320 0.004 0.000 0.264 287 K C 0.535 177.144 176.600 0.015 0.000 1.010 287 K CA -0.611 55.684 56.287 0.014 0.000 0.940 287 K CB 0.716 33.226 32.500 0.017 0.000 0.983 287 K HN 0.426 nan 8.250 nan 0.000 0.475 288 A N 2.344 125.172 122.820 0.014 0.000 2.440 288 A HA 0.032 4.354 4.320 0.004 0.000 0.251 288 A C 1.109 178.704 177.584 0.017 0.000 1.089 288 A CA -0.395 51.650 52.037 0.013 0.000 0.779 288 A CB 0.137 19.144 19.000 0.011 0.000 1.022 288 A HN 0.696 nan 8.150 nan 0.000 0.492 289 L N 2.670 123.903 121.223 0.016 0.000 1.963 289 L HA -0.214 4.129 4.340 0.004 0.000 0.220 289 L C 2.946 179.829 176.870 0.020 0.000 1.076 289 L CA 3.085 57.937 54.840 0.019 0.000 0.772 289 L CB -1.046 41.022 42.059 0.014 0.000 0.892 289 L HN 0.923 nan 8.230 nan 0.000 0.435 290 T N -2.911 111.651 114.554 0.013 0.000 3.155 290 T HA -0.134 4.219 4.350 0.004 0.000 0.264 290 T C 0.852 175.561 174.700 0.016 0.000 1.160 290 T CA -0.011 62.095 62.100 0.010 0.000 1.075 290 T CB -0.733 68.136 68.868 0.001 0.000 0.921 290 T HN 0.389 nan 8.240 nan 0.000 0.533 291 E N 1.812 122.025 120.200 0.021 0.000 2.498 291 E HA 0.148 4.500 4.350 0.004 0.000 0.252 291 E C -0.656 175.966 176.600 0.036 0.000 1.025 291 E CA -0.392 56.023 56.400 0.024 0.000 0.938 291 E CB 0.399 30.113 29.700 0.023 0.000 0.947 291 E HN 0.163 nan 8.360 nan 0.000 0.478 292 V N 6.998 126.933 119.914 0.035 0.000 2.446 292 V HA 0.021 4.143 4.120 0.004 0.000 0.276 292 V C 0.494 176.626 176.094 0.064 0.000 1.030 292 V CA 0.034 62.366 62.300 0.053 0.000 1.033 292 V CB 0.330 32.177 31.823 0.040 0.000 0.993 292 V HN 0.588 nan 8.190 nan 0.000 0.477 293 I N 8.247 128.872 120.570 0.092 0.000 2.321 293 I HA 0.388 4.560 4.170 0.004 0.000 0.291 293 I C -1.965 174.208 176.117 0.093 0.000 0.998 293 I CA -2.326 59.021 61.300 0.077 0.000 1.227 293 I CB 1.944 39.984 38.000 0.067 0.000 1.368 293 I HN 0.444 nan 8.210 nan 0.000 0.466 294 P HA 0.280 nan 4.420 nan 0.000 0.280 294 P C -0.679 176.631 177.300 0.017 0.000 1.244 294 P CA -0.458 62.676 63.100 0.056 0.000 0.784 294 P CB 1.140 32.863 31.700 0.037 0.000 0.913 295 L N 2.731 123.950 121.223 -0.006 0.000 2.416 295 L HA 0.244 4.586 4.340 0.004 0.000 0.272 295 L C 1.427 178.262 176.870 -0.058 0.000 1.161 295 L CA -0.150 54.641 54.840 -0.082 0.000 0.845 295 L CB 0.076 42.034 42.059 -0.168 0.000 1.119 295 L HN 0.446 nan 8.230 nan 0.000 0.464 296 T N -2.145 112.368 114.554 -0.068 0.000 2.845 296 T HA 0.166 4.519 4.350 0.004 0.000 0.288 296 T C 0.840 175.507 174.700 -0.056 0.000 0.980 296 T CA -0.763 61.307 62.100 -0.050 0.000 1.071 296 T CB 1.824 70.666 68.868 -0.043 0.000 0.941 296 T HN 0.667 nan 8.240 nan 0.000 0.487 297 E N 1.901 122.077 120.200 -0.041 0.000 2.149 297 E HA -0.311 4.041 4.350 0.004 0.000 0.215 297 E C 1.768 178.340 176.600 -0.047 0.000 1.055 297 E CA 2.402 58.778 56.400 -0.039 0.000 0.870 297 E CB -0.222 29.461 29.700 -0.028 0.000 0.764 297 E HN 0.797 nan 8.360 nan 0.000 0.463 298 E N 0.208 120.380 120.200 -0.046 0.000 2.013 298 E HA -0.277 4.075 4.350 0.004 0.000 0.202 298 E C 2.172 178.734 176.600 -0.065 0.000 1.018 298 E CA 1.543 57.913 56.400 -0.049 0.000 0.834 298 E CB -1.062 28.611 29.700 -0.044 0.000 0.770 298 E HN 0.438 nan 8.360 nan 0.000 0.459 299 A N 1.854 124.627 122.820 -0.079 0.000 1.883 299 A HA -0.221 4.102 4.320 0.004 0.000 0.217 299 A C 2.149 179.655 177.584 -0.130 0.000 1.186 299 A CA 1.679 53.652 52.037 -0.108 0.000 0.624 299 A CB -0.502 18.424 19.000 -0.124 0.000 0.822 299 A HN 0.147 nan 8.150 nan 0.000 0.444 300 E N -0.476 119.648 120.200 -0.126 0.000 2.114 300 E HA -0.213 4.139 4.350 0.004 0.000 0.199 300 E C 1.889 178.429 176.600 -0.100 0.000 1.008 300 E CA 1.289 57.612 56.400 -0.128 0.000 0.810 300 E CB -0.296 29.350 29.700 -0.091 0.000 0.739 300 E HN 0.452 nan 8.360 nan 0.000 0.456 301 L N 0.828 122.004 121.223 -0.078 0.000 2.109 301 L HA -0.118 4.224 4.340 0.004 0.000 0.207 301 L C 2.409 179.236 176.870 -0.072 0.000 1.086 301 L CA 1.493 56.295 54.840 -0.063 0.000 0.760 301 L CB -0.793 41.237 42.059 -0.049 0.000 0.910 301 L HN 0.186 nan 8.230 nan 0.000 0.437 302 E N -0.384 119.766 120.200 -0.083 0.000 2.110 302 E HA -0.227 4.126 4.350 0.004 0.000 0.193 302 E C 2.224 178.762 176.600 -0.103 0.000 0.988 302 E CA 0.884 57.232 56.400 -0.087 0.000 0.804 302 E CB -0.080 29.566 29.700 -0.090 0.000 0.745 302 E HN 0.338 nan 8.360 nan 0.000 0.458 303 L N 0.958 122.105 121.223 -0.127 0.000 1.994 303 L HA -0.115 4.227 4.340 0.004 0.000 0.208 303 L C 2.453 179.261 176.870 -0.104 0.000 1.071 303 L CA 2.171 56.926 54.840 -0.142 0.000 0.745 303 L CB -1.364 40.572 42.059 -0.206 0.000 0.892 303 L HN 0.273 nan 8.230 nan 0.000 0.431 304 A N -0.419 122.350 122.820 -0.086 0.000 1.986 304 A HA -0.260 4.063 4.320 0.004 0.000 0.220 304 A C 2.126 179.673 177.584 -0.061 0.000 1.171 304 A CA 1.893 53.894 52.037 -0.060 0.000 0.640 304 A CB -0.535 18.437 19.000 -0.046 0.000 0.811 304 A HN 0.644 nan 8.150 nan 0.000 0.451 305 E N -0.311 119.848 120.200 -0.069 0.000 2.028 305 E HA -0.159 4.194 4.350 0.004 0.000 0.191 305 E C 1.826 178.372 176.600 -0.090 0.000 0.988 305 E CA 1.005 57.364 56.400 -0.068 0.000 0.799 305 E CB -0.195 29.467 29.700 -0.063 0.000 0.755 305 E HN 0.620 nan 8.360 nan 0.000 0.447 306 N N 0.961 119.598 118.700 -0.106 0.000 2.069 306 N HA -0.224 4.518 4.740 0.004 0.000 0.191 306 N C 1.913 177.327 175.510 -0.159 0.000 1.031 306 N CA 1.085 54.051 53.050 -0.140 0.000 0.852 306 N CB -0.463 37.943 38.487 -0.135 0.000 1.018 306 N HN 0.137 nan 8.380 nan 0.000 0.423 307 R N 1.251 121.682 120.500 -0.115 0.000 2.096 307 R HA -0.172 4.171 4.340 0.004 0.000 0.240 307 R C 1.929 178.169 176.300 -0.101 0.000 1.139 307 R CA 1.651 57.694 56.100 -0.095 0.000 0.952 307 R CB -0.150 30.119 30.300 -0.051 0.000 0.854 307 R HN 0.068 nan 8.270 nan 0.000 0.436 308 E N 0.444 120.593 120.200 -0.084 0.000 2.153 308 E HA -0.120 4.232 4.350 0.004 0.000 0.194 308 E C 1.744 178.291 176.600 -0.089 0.000 0.988 308 E CA 1.369 57.729 56.400 -0.065 0.000 0.811 308 E CB -0.089 29.584 29.700 -0.046 0.000 0.746 308 E HN 0.535 nan 8.360 nan 0.000 0.466 309 I N -0.130 120.353 120.570 -0.145 0.000 2.439 309 I HA -0.197 3.975 4.170 0.004 0.000 0.251 309 I C 1.785 177.682 176.117 -0.368 0.000 1.139 309 I CA 0.675 61.861 61.300 -0.191 0.000 1.438 309 I CB -0.147 37.722 38.000 -0.217 0.000 1.085 309 I HN 0.106 nan 8.210 nan 0.000 0.427 310 L N 0.439 121.392 121.223 -0.449 0.000 2.478 310 L HA -0.036 4.306 4.340 0.004 0.000 0.223 310 L C 2.198 178.957 176.870 -0.186 0.000 1.140 310 L CA 0.429 54.952 54.840 -0.529 0.000 0.842 310 L CB -0.576 41.242 42.059 -0.402 0.000 0.953 310 L HN 0.118 nan 8.230 nan 0.000 0.452 311 K N 1.025 121.368 120.400 -0.096 0.000 2.362 311 K HA -0.080 4.243 4.320 0.004 0.000 0.202 311 K C 0.039 176.665 176.600 0.044 0.000 1.045 311 K CA 1.053 57.334 56.287 -0.011 0.000 0.936 311 K CB -0.093 32.407 32.500 0.001 0.000 0.747 311 K HN 0.522 nan 8.250 nan 0.000 0.467 312 E N -0.660 119.589 120.200 0.082 0.000 2.413 312 E HA 0.279 4.632 4.350 0.004 0.000 0.277 312 E C -2.823 173.934 176.600 0.261 0.000 0.958 312 E CA -2.284 54.209 56.400 0.155 0.000 0.779 312 E CB 1.933 31.731 29.700 0.163 0.000 1.278 312 E HN -0.207 nan 8.360 nan 0.000 0.456 313 P HA -0.055 nan 4.420 nan 0.000 0.266 313 P C -0.536 176.821 177.300 0.095 0.000 1.195 313 P CA -0.174 63.032 63.100 0.176 0.000 0.768 313 P CB 0.449 32.223 31.700 0.123 0.000 0.838 314 V N 4.933 124.732 119.914 -0.192 0.000 2.694 314 V HA -0.069 4.054 4.120 0.004 0.000 0.306 314 V C 0.562 176.589 176.094 -0.111 0.000 1.054 314 V CA 0.402 62.454 62.300 -0.414 0.000 1.161 314 V CB -0.540 30.886 31.823 -0.663 0.000 0.916 314 V HN 0.514 nan 8.190 nan 0.000 0.490 315 H N 4.444 123.423 119.070 -0.151 0.000 2.703 315 H HA 0.359 4.918 4.556 0.004 0.000 0.377 315 H C 1.358 176.566 175.328 -0.200 0.000 1.392 315 H CA -0.151 55.819 56.048 -0.131 0.000 1.458 315 H CB 0.324 30.048 29.762 -0.063 0.000 1.529 315 H HN 1.092 nan 8.280 nan 0.000 0.619 316 G N 0.064 108.785 108.800 -0.133 0.000 2.225 316 G HA2 -0.271 3.691 3.960 0.004 0.000 0.267 316 G HA3 -0.271 3.691 3.960 0.004 0.000 0.267 316 G C -0.151 174.457 174.900 -0.486 0.000 1.024 316 G CA 0.433 45.353 45.100 -0.300 0.000 0.784 316 G HN 0.400 nan 8.290 nan 0.000 0.507 317 V N 1.223 120.784 119.914 -0.588 0.000 2.259 317 V HA 0.470 4.592 4.120 0.004 0.000 0.267 317 V C -0.266 175.593 176.094 -0.392 0.000 1.051 317 V CA -0.869 61.223 62.300 -0.347 0.000 0.830 317 V CB -0.037 31.698 31.823 -0.147 0.000 1.080 317 V HN 0.274 nan 8.190 nan 0.000 0.467 318 Y N 2.585 122.935 120.300 0.083 0.000 2.360 318 Y HA 0.424 4.977 4.550 0.004 0.000 0.337 318 Y C -0.003 175.965 175.900 0.112 0.000 1.039 318 Y CA -1.589 56.581 58.100 0.116 0.000 1.109 318 Y CB 1.021 39.531 38.460 0.084 0.000 1.201 318 Y HN 0.629 nan 8.280 nan 0.000 0.458 319 Y N 3.314 123.744 120.300 0.217 0.000 2.537 319 Y HA 0.171 4.723 4.550 0.004 0.000 0.339 319 Y C -0.244 175.683 175.900 0.046 0.000 1.066 319 Y CA -0.605 57.529 58.100 0.058 0.000 1.357 319 Y CB 0.278 38.790 38.460 0.086 0.000 1.175 319 Y HN 0.603 nan 8.280 nan 0.000 0.525 320 D N 9.803 129.839 120.400 -0.607 0.000 2.428 320 D HA 0.207 4.849 4.640 0.004 0.000 0.221 320 D C -1.783 173.992 176.300 -0.876 0.000 1.123 320 D CA -2.751 50.929 54.000 -0.533 0.000 0.869 320 D CB 1.337 41.975 40.800 -0.268 0.000 1.032 320 D HN 0.397 nan 8.370 nan 0.000 0.506 321 P HA -0.194 nan 4.420 nan 0.000 0.220 321 P C 1.045 178.214 177.300 -0.218 0.000 1.144 321 P CA 0.817 63.654 63.100 -0.439 0.000 0.800 321 P CB 0.150 31.859 31.700 0.016 0.000 0.772 322 S N -2.502 113.078 115.700 -0.200 0.000 2.522 322 S HA 0.041 4.514 4.470 0.004 0.000 0.227 322 S C 0.867 175.383 174.600 -0.139 0.000 0.986 322 S CA 0.235 58.362 58.200 -0.122 0.000 0.929 322 S CB -0.431 62.714 63.200 -0.092 0.000 0.769 322 S HN -0.027 nan 8.310 nan 0.000 0.529 323 K N 1.910 122.182 120.400 -0.213 0.000 2.166 323 K HA 0.537 4.859 4.320 0.004 0.000 0.245 323 K C -0.755 175.726 176.600 -0.199 0.000 0.967 323 K CA -0.832 55.340 56.287 -0.192 0.000 0.863 323 K CB 0.754 33.130 32.500 -0.206 0.000 1.107 323 K HN 0.098 nan 8.250 nan 0.000 0.436 324 D N 0.539 120.839 120.400 -0.167 0.000 2.377 324 D HA 0.152 4.794 4.640 0.004 0.000 0.245 324 D C -0.480 175.681 176.300 -0.231 0.000 1.196 324 D CA -0.331 53.569 54.000 -0.166 0.000 0.962 324 D CB 0.470 41.182 40.800 -0.147 0.000 1.127 324 D HN 0.037 nan 8.370 nan 0.000 0.471 325 L N 1.200 122.276 121.223 -0.245 0.000 2.287 325 L HA 0.397 4.739 4.340 0.004 0.000 0.287 325 L C -0.521 176.103 176.870 -0.409 0.000 1.022 325 L CA -0.277 54.356 54.840 -0.345 0.000 0.814 325 L CB 0.786 42.649 42.059 -0.326 0.000 1.217 325 L HN 0.265 nan 8.230 nan 0.000 0.420 326 I N 3.585 123.815 120.570 -0.566 0.000 2.437 326 I HA 0.661 4.833 4.170 0.004 0.000 0.298 326 I C -0.048 175.682 176.117 -0.645 0.000 0.984 326 I CA -0.688 60.230 61.300 -0.636 0.000 1.214 326 I CB 1.849 39.332 38.000 -0.862 0.000 1.365 326 I HN 0.684 nan 8.210 nan 0.000 0.469 327 A N 5.809 128.287 122.820 -0.570 0.000 2.410 327 A HA 0.517 4.839 4.320 0.004 0.000 0.289 327 A C -0.673 176.749 177.584 -0.270 0.000 1.200 327 A CA -0.588 51.122 52.037 -0.545 0.000 0.751 327 A CB 0.633 18.913 19.000 -1.201 0.000 1.161 327 A HN 0.734 nan 8.150 nan 0.000 0.459 328 E N 1.911 122.112 120.200 0.001 0.000 2.191 328 E HA 0.598 4.950 4.350 0.004 0.000 0.278 328 E C -0.906 175.794 176.600 0.166 0.000 0.972 328 E CA -0.370 56.101 56.400 0.119 0.000 0.804 328 E CB 1.981 31.814 29.700 0.222 0.000 1.110 328 E HN 0.636 nan 8.360 nan 0.000 0.394 329 I N 2.054 122.734 120.570 0.183 0.000 2.646 329 I HA 0.247 4.420 4.170 0.004 0.000 0.299 329 I C -0.611 175.674 176.117 0.280 0.000 1.036 329 I CA -0.863 60.585 61.300 0.247 0.000 1.074 329 I CB 1.981 40.110 38.000 0.215 0.000 1.258 329 I HN 0.364 nan 8.210 nan 0.000 0.430 330 Q N 3.688 123.691 119.800 0.339 0.000 2.413 330 Q HA 0.448 4.791 4.340 0.004 0.000 0.276 330 Q C -0.984 175.222 176.000 0.342 0.000 1.099 330 Q CA -0.881 55.098 55.803 0.295 0.000 0.814 330 Q CB 2.774 31.625 28.738 0.188 0.000 1.379 330 Q HN 0.323 nan 8.270 nan 0.000 0.436 331 K N 1.669 122.127 120.400 0.097 0.000 2.263 331 K HA 0.195 4.517 4.320 0.004 0.000 0.272 331 K C -0.250 176.181 176.600 -0.282 0.000 1.033 331 K CA -0.218 55.844 56.287 -0.375 0.000 0.884 331 K CB 0.745 32.928 32.500 -0.529 0.000 1.107 331 K HN 0.562 nan 8.250 nan 0.000 0.460 332 Q N 2.333 121.944 119.800 -0.315 0.000 2.280 332 Q HA 0.134 4.477 4.340 0.004 0.000 0.201 332 Q C 0.595 176.461 176.000 -0.224 0.000 0.890 332 Q CA 0.254 55.943 55.803 -0.189 0.000 0.947 332 Q CB 0.869 29.548 28.738 -0.099 0.000 1.081 332 Q HN 1.003 nan 8.270 nan 0.000 0.502 333 G N 1.740 110.336 108.800 -0.340 0.000 2.888 333 G HA2 -0.294 3.668 3.960 0.004 0.000 0.441 333 G HA3 -0.294 3.668 3.960 0.004 0.000 0.441 333 G C -0.032 174.734 174.900 -0.223 0.000 1.461 333 G CA -0.098 44.841 45.100 -0.267 0.000 0.897 333 G HN 0.210 nan 8.290 nan 0.000 0.547 334 Q N -2.194 117.514 119.800 -0.154 0.000 2.374 334 Q HA -0.229 4.113 4.340 0.004 0.000 0.218 334 Q C 1.918 177.866 176.000 -0.086 0.000 0.691 334 Q CA 2.967 58.710 55.803 -0.100 0.000 1.340 334 Q CB -2.060 26.630 28.738 -0.081 0.000 1.498 334 Q HN 3.043 nan 8.270 nan 0.000 0.739 335 G N 0.064 108.784 108.800 -0.133 0.000 2.137 335 G HA2 -0.295 3.668 3.960 0.004 0.000 0.237 335 G HA3 -0.295 3.668 3.960 0.004 0.000 0.237 335 G C -0.141 174.769 174.900 0.018 0.000 1.002 335 G CA 0.567 45.658 45.100 -0.016 0.000 0.702 335 G HN 0.349 nan 8.290 nan 0.000 0.515 336 Q N -1.301 118.387 119.800 -0.186 0.000 2.353 336 Q HA 0.680 5.022 4.340 0.004 0.000 0.268 336 Q C -0.821 175.069 176.000 -0.183 0.000 1.045 336 Q CA -0.812 54.969 55.803 -0.036 0.000 0.811 336 Q CB 1.610 30.332 28.738 -0.027 0.000 1.305 336 Q HN 0.354 nan 8.270 nan 0.000 0.447 337 W N 0.509 121.891 121.300 0.137 0.000 2.962 337 W HA 0.556 5.218 4.660 0.004 0.000 0.341 337 W C -0.377 176.223 176.519 0.135 0.000 1.155 337 W CA -0.708 56.726 57.345 0.148 0.000 1.165 337 W CB 1.542 31.122 29.460 0.201 0.000 1.435 337 W HN 0.500 nan 8.180 nan 0.000 0.546 338 T N -0.588 114.167 114.554 0.334 0.000 2.887 338 T HA 0.818 5.171 4.350 0.004 0.000 0.288 338 T C -1.204 173.585 174.700 0.147 0.000 1.021 338 T CA -0.684 61.485 62.100 0.114 0.000 1.000 338 T CB 1.595 70.451 68.868 -0.020 0.000 1.034 338 T HN 0.537 nan 8.240 nan 0.000 0.467 339 Y N -0.077 120.219 120.300 -0.007 0.000 2.588 339 Y HA 0.810 5.362 4.550 0.004 0.000 0.343 339 Y C -1.538 174.322 175.900 -0.066 0.000 1.065 339 Y CA -1.430 56.662 58.100 -0.013 0.000 1.038 339 Y CB 1.712 40.193 38.460 0.034 0.000 1.297 339 Y HN 0.608 nan 8.280 nan 0.000 0.467 340 Q N 2.654 122.605 119.800 0.252 0.000 2.271 340 Q HA 0.552 4.894 4.340 0.004 0.000 0.268 340 Q C -1.527 174.648 176.000 0.292 0.000 1.021 340 Q CA -0.484 55.449 55.803 0.216 0.000 0.802 340 Q CB 2.939 31.765 28.738 0.148 0.000 1.282 340 Q HN 0.742 nan 8.270 nan 0.000 0.431 341 I N 4.152 124.876 120.570 0.258 0.000 2.312 341 I HA 0.528 4.700 4.170 0.004 0.000 0.290 341 I C -0.738 175.443 176.117 0.106 0.000 1.008 341 I CA -0.872 60.472 61.300 0.073 0.000 1.226 341 I CB 0.171 38.221 38.000 0.085 0.000 1.371 341 I HN 0.680 nan 8.210 nan 0.000 0.468 342 Y N 3.573 123.807 120.300 -0.109 0.000 2.744 342 Y HA 0.499 5.051 4.550 0.004 0.000 0.330 342 Y C -0.234 175.575 175.900 -0.152 0.000 1.263 342 Y CA -0.842 57.196 58.100 -0.104 0.000 1.065 342 Y CB 1.190 39.635 38.460 -0.025 0.000 1.306 342 Y HN 0.394 nan 8.280 nan 0.000 0.459 343 Q N -0.599 119.191 119.800 -0.018 0.000 2.384 343 Q HA 0.226 4.568 4.340 0.004 0.000 0.264 343 Q C -0.816 175.228 176.000 0.073 0.000 0.825 343 Q CA 0.087 55.813 55.803 -0.128 0.000 0.984 343 Q CB 1.362 30.002 28.738 -0.162 0.000 1.183 343 Q HN 0.628 nan 8.270 nan 0.000 0.537 344 E N 1.088 121.422 120.200 0.224 0.000 2.248 344 E HA 0.322 4.674 4.350 0.004 0.000 0.267 344 E C -2.734 173.897 176.600 0.052 0.000 0.877 344 E CA -2.599 53.871 56.400 0.116 0.000 0.759 344 E CB 1.631 31.331 29.700 0.001 0.000 1.182 344 E HN -0.222 nan 8.360 nan 0.000 0.418 345 P HA -0.020 nan 4.420 nan 0.000 0.261 345 P C -0.364 176.661 177.300 -0.459 0.000 1.173 345 P CA 0.945 63.721 63.100 -0.539 0.000 0.760 345 P CB -0.070 31.186 31.700 -0.741 0.000 0.783 346 F N -0.098 119.675 119.950 -0.294 0.000 2.825 346 F HA -0.289 4.240 4.527 0.004 0.000 0.358 346 F C 0.661 176.352 175.800 -0.183 0.000 0.639 346 F CA 0.387 58.260 58.000 -0.212 0.000 1.153 346 F CB -1.263 37.619 39.000 -0.197 0.000 1.610 346 F HN 0.372 nan 8.300 nan 0.000 0.305 347 K N 1.646 122.049 120.400 0.005 0.000 2.655 347 K HA 0.257 4.579 4.320 0.004 0.000 0.213 347 K C -0.514 176.125 176.600 0.066 0.000 1.126 347 K CA -0.389 55.900 56.287 0.003 0.000 1.076 347 K CB 0.299 32.792 32.500 -0.012 0.000 1.644 347 K HN 0.117 nan 8.250 nan 0.000 0.523 348 N N 1.461 120.209 118.700 0.080 0.000 2.513 348 N HA 0.066 4.808 4.740 0.004 0.000 0.268 348 N C 0.894 176.493 175.510 0.148 0.000 1.180 348 N CA -0.135 53.014 53.050 0.166 0.000 0.948 348 N CB 0.771 39.355 38.487 0.162 0.000 1.083 348 N HN 0.226 nan 8.380 nan 0.000 0.455 349 L N 0.167 121.495 121.223 0.174 0.000 2.509 349 L HA 0.235 4.577 4.340 0.004 0.000 0.222 349 L C 0.852 177.915 176.870 0.320 0.000 1.123 349 L CA 0.473 55.449 54.840 0.226 0.000 0.856 349 L CB -0.215 41.942 42.059 0.163 0.000 0.985 349 L HN 0.594 nan 8.230 nan 0.000 0.456 350 K N -0.153 120.411 120.400 0.272 0.000 2.685 350 K HA 0.394 4.716 4.320 0.004 0.000 0.290 350 K C -1.430 175.276 176.600 0.177 0.000 1.018 350 K CA -0.342 56.100 56.287 0.258 0.000 0.860 350 K CB 1.987 34.709 32.500 0.370 0.000 1.498 350 K HN -0.055 nan 8.250 nan 0.000 0.390 351 T N -1.279 113.310 114.554 0.059 0.000 2.802 351 T HA 0.835 5.188 4.350 0.004 0.000 0.311 351 T C -0.220 174.219 174.700 -0.435 0.000 1.405 351 T CA -0.160 61.813 62.100 -0.211 0.000 1.016 351 T CB 1.734 70.526 68.868 -0.127 0.000 1.352 351 T HN 0.936 nan 8.240 nan 0.000 0.498 352 G N 0.391 108.627 108.800 -0.940 0.000 2.450 352 G HA2 0.708 4.670 3.960 0.004 0.000 0.273 352 G HA3 0.708 4.670 3.960 0.004 0.000 0.273 352 G C -2.095 172.457 174.900 -0.579 0.000 1.221 352 G CA -0.485 44.216 45.100 -0.665 0.000 0.900 352 G HN 1.148 nan 8.290 nan 0.000 0.483 353 K N -1.972 118.351 120.400 -0.128 0.000 2.615 353 K HA 0.694 5.016 4.320 0.004 0.000 0.291 353 K C -2.258 174.562 176.600 0.368 0.000 1.017 353 K CA -1.071 55.297 56.287 0.135 0.000 0.882 353 K CB 2.305 34.855 32.500 0.084 0.000 1.522 353 K HN 0.690 nan 8.250 nan 0.000 0.412 354 Y N 0.138 120.599 120.300 0.270 0.000 2.492 354 Y HA 0.685 5.237 4.550 0.003 0.000 0.346 354 Y C -1.649 174.423 175.900 0.288 0.000 0.997 354 Y CA -0.324 57.927 58.100 0.252 0.000 1.025 354 Y CB 2.519 41.106 38.460 0.211 0.000 1.263 354 Y HN 0.982 nan 8.280 nan 0.000 0.454 355 A N 5.675 128.302 122.820 -0.322 0.000 2.423 355 A HA 0.772 5.095 4.320 0.004 0.000 0.304 355 A C -0.812 176.627 177.584 -0.242 0.000 1.104 355 A CA -1.081 50.872 52.037 -0.141 0.000 0.757 355 A CB 1.330 20.270 19.000 -0.099 0.000 1.313 355 A HN 0.914 nan 8.150 nan 0.000 0.423 363 N N -0.824 117.840 118.700 -0.061 0.000 3.157 363 N HA 0.560 5.302 4.740 0.004 0.000 0.291 363 N C -0.016 175.516 175.510 0.037 0.000 1.515 363 N CA -0.734 52.297 53.050 -0.031 0.000 0.807 363 N CB 0.321 38.758 38.487 -0.084 0.000 1.672 363 N HN 0.325 nan 8.380 nan 0.000 0.592 364 D N -0.475 119.984 120.400 0.099 0.000 2.084 364 D HA -0.089 4.554 4.640 0.004 0.000 0.194 364 D C 1.716 178.152 176.300 0.226 0.000 0.990 364 D CA 1.295 55.464 54.000 0.281 0.000 0.826 364 D CB -0.323 40.635 40.800 0.264 0.000 0.971 364 D HN 0.314 nan 8.370 nan 0.000 0.453 365 V N 0.793 120.762 119.914 0.091 0.000 2.295 365 V HA -0.225 3.898 4.120 0.004 0.000 0.246 365 V C 2.399 178.399 176.094 -0.156 0.000 1.049 365 V CA 1.566 63.903 62.300 0.062 0.000 1.024 365 V CB -0.441 31.464 31.823 0.137 0.000 0.648 365 V HN 0.213 nan 8.190 nan 0.000 0.447 366 K N -0.248 119.843 120.400 -0.515 0.000 2.074 366 K HA -0.281 4.042 4.320 0.004 0.000 0.209 366 K C 2.246 178.603 176.600 -0.405 0.000 1.048 366 K CA 2.040 57.705 56.287 -1.037 0.000 0.926 366 K CB -0.127 31.677 32.500 -1.160 0.000 0.713 366 K HN 0.553 nan 8.250 nan 0.000 0.444 367 Q N 0.525 120.220 119.800 -0.175 0.000 2.050 367 Q HA -0.128 4.214 4.340 0.004 0.000 0.202 367 Q C 2.299 178.071 176.000 -0.380 0.000 0.980 367 Q CA 1.390 57.159 55.803 -0.057 0.000 0.840 367 Q CB -0.095 28.822 28.738 0.298 0.000 0.898 367 Q HN 0.339 nan 8.270 nan 0.000 0.424 368 L N 0.680 121.619 121.223 -0.472 0.000 2.012 368 L HA -0.239 4.104 4.340 0.004 0.000 0.210 368 L C 2.731 179.479 176.870 -0.203 0.000 1.073 368 L CA 1.861 56.366 54.840 -0.558 0.000 0.748 368 L CB -0.700 41.203 42.059 -0.261 0.000 0.891 368 L HN 0.505 nan 8.230 nan 0.000 0.431 369 T N -3.677 110.882 114.554 0.009 0.000 2.708 369 T HA -0.266 4.087 4.350 0.004 0.000 0.266 369 T C 1.596 176.249 174.700 -0.079 0.000 1.037 369 T CA 1.481 63.692 62.100 0.185 0.000 1.146 369 T CB -0.474 68.537 68.868 0.239 0.000 0.865 369 T HN 0.338 nan 8.240 nan 0.000 0.435 370 E N 1.363 121.427 120.200 -0.228 0.000 2.130 370 E HA -0.057 4.295 4.350 0.004 0.000 0.196 370 E C 2.481 178.714 176.600 -0.613 0.000 0.998 370 E CA 1.174 57.360 56.400 -0.356 0.000 0.806 370 E CB -0.385 29.146 29.700 -0.281 0.000 0.738 370 E HN 0.722 nan 8.360 nan 0.000 0.459 371 A N 0.337 122.706 122.820 -0.753 0.000 1.832 371 A HA -0.118 4.204 4.320 0.004 0.000 0.214 371 A C 2.443 179.815 177.584 -0.354 0.000 1.204 371 A CA 1.091 52.694 52.037 -0.723 0.000 0.606 371 A CB -0.825 17.793 19.000 -0.637 0.000 0.849 371 A HN 0.117 nan 8.150 nan 0.000 0.445 372 V N 0.437 120.196 119.914 -0.259 0.000 2.233 372 V HA -0.434 3.689 4.120 0.004 0.000 0.252 372 V C 2.742 178.760 176.094 -0.127 0.000 1.063 372 V CA 2.641 64.757 62.300 -0.307 0.000 1.032 372 V CB -1.160 30.447 31.823 -0.360 0.000 0.645 372 V HN 0.669 nan 8.190 nan 0.000 0.446 373 Q N -0.590 119.128 119.800 -0.137 0.000 2.096 373 Q HA -0.287 4.055 4.340 0.004 0.000 0.204 373 Q C 2.412 178.420 176.000 0.014 0.000 0.982 373 Q CA 2.034 57.792 55.803 -0.076 0.000 0.850 373 Q CB -0.296 28.189 28.738 -0.422 0.000 0.901 373 Q HN 0.633 nan 8.270 nan 0.000 0.422 374 K N 0.958 121.278 120.400 -0.133 0.000 2.032 374 K HA -0.172 4.150 4.320 0.004 0.000 0.209 374 K C 1.930 178.430 176.600 -0.167 0.000 1.048 374 K CA 1.298 57.510 56.287 -0.126 0.000 0.927 374 K CB -0.094 32.290 32.500 -0.193 0.000 0.712 374 K HN 0.143 nan 8.250 nan 0.000 0.441 375 I N 0.735 121.178 120.570 -0.210 0.000 2.315 375 I HA -0.227 3.945 4.170 0.004 0.000 0.248 375 I C 2.103 178.137 176.117 -0.138 0.000 1.117 375 I CA 1.240 62.362 61.300 -0.296 0.000 1.404 375 I CB -0.308 37.485 38.000 -0.345 0.000 1.071 375 I HN 0.217 nan 8.210 nan 0.000 0.419 376 T N -0.361 114.206 114.554 0.022 0.000 2.777 376 T HA -0.153 4.199 4.350 0.004 0.000 0.266 376 T C 1.977 176.510 174.700 -0.278 0.000 1.040 376 T CA 1.901 63.920 62.100 -0.136 0.000 1.141 376 T CB -0.341 68.368 68.868 -0.264 0.000 0.868 376 T HN 0.309 nan 8.240 nan 0.000 0.444 377 T N 2.102 116.606 114.554 -0.083 0.000 2.684 377 T HA -0.116 4.236 4.350 0.004 0.000 0.267 377 T C 1.979 176.646 174.700 -0.056 0.000 1.036 377 T CA 1.284 63.425 62.100 0.068 0.000 1.148 377 T CB -0.289 68.741 68.868 0.269 0.000 0.863 377 T HN 0.532 nan 8.240 nan 0.000 0.436 378 E N 0.764 120.835 120.200 -0.215 0.000 2.058 378 E HA -0.112 4.240 4.350 0.004 0.000 0.194 378 E C 2.627 179.083 176.600 -0.241 0.000 0.997 378 E CA 1.308 57.446 56.400 -0.436 0.000 0.801 378 E CB -0.234 28.983 29.700 -0.806 0.000 0.746 378 E HN 0.316 nan 8.360 nan 0.000 0.450 379 S N 0.964 116.560 115.700 -0.173 0.000 2.365 379 S HA -0.179 4.294 4.470 0.004 0.000 0.225 379 S C 2.058 176.562 174.600 -0.160 0.000 1.039 379 S CA 0.959 59.161 58.200 0.005 0.000 1.033 379 S CB -0.259 62.931 63.200 -0.017 0.000 0.887 379 S HN 0.209 nan 8.310 nan 0.000 0.447 380 I N 0.911 121.270 120.570 -0.352 0.000 2.163 380 I HA -0.178 3.994 4.170 0.004 0.000 0.243 380 I C 2.168 177.979 176.117 -0.511 0.000 1.085 380 I CA 1.025 61.996 61.300 -0.547 0.000 1.347 380 I CB -0.405 37.136 38.000 -0.764 0.000 1.044 380 I HN 0.171 nan 8.210 nan 0.000 0.408 381 V N 1.183 120.884 119.914 -0.355 0.000 2.295 381 V HA -0.276 3.846 4.120 0.004 0.000 0.246 381 V C 2.229 178.215 176.094 -0.180 0.000 1.049 381 V CA 1.922 64.086 62.300 -0.228 0.000 1.024 381 V CB -0.371 31.505 31.823 0.088 0.000 0.648 381 V HN 0.328 nan 8.190 nan 0.000 0.447 382 I N -1.764 118.623 120.570 -0.307 0.000 2.353 382 I HA -0.175 3.997 4.170 0.004 0.000 0.248 382 I C 1.909 177.520 176.117 -0.842 0.000 1.119 382 I CA 1.513 62.423 61.300 -0.650 0.000 1.417 382 I CB -0.207 37.047 38.000 -1.243 0.000 1.078 382 I HN 0.412 nan 8.210 nan 0.000 0.421 383 W N 0.125 121.131 121.300 -0.490 0.000 2.534 383 W HA 0.371 5.033 4.660 0.004 0.000 0.339 383 W C 1.380 177.319 176.519 -0.967 0.000 0.961 383 W CA 0.417 57.326 57.345 -0.727 0.000 1.545 383 W CB -0.140 28.880 29.460 -0.733 0.000 1.104 383 W HN 0.273 nan 8.180 nan 0.000 0.538 384 G N 2.472 110.643 108.800 -1.047 0.000 2.203 384 G HA2 -0.342 3.621 3.960 0.004 0.000 0.263 384 G HA3 -0.342 3.621 3.960 0.004 0.000 0.263 384 G C 0.115 174.966 174.900 -0.081 0.000 1.012 384 G CA 1.229 45.946 45.100 -0.639 0.000 0.749 384 G HN 0.264 nan 8.290 nan 0.000 0.512 385 K N 0.136 120.454 120.400 -0.136 0.000 2.464 385 K HA 0.612 4.934 4.320 0.004 0.000 0.253 385 K C 0.442 176.945 176.600 -0.162 0.000 0.933 385 K CA -0.168 56.115 56.287 -0.007 0.000 0.801 385 K CB 1.339 33.879 32.500 0.067 0.000 1.271 385 K HN 0.238 nan 8.250 nan 0.000 0.430 386 T N 1.200 115.659 114.554 -0.159 0.000 2.909 386 T HA 0.496 4.849 4.350 0.004 0.000 0.289 386 T C -2.193 172.426 174.700 -0.135 0.000 1.005 386 T CA -1.390 60.577 62.100 -0.222 0.000 1.084 386 T CB 1.159 69.891 68.868 -0.227 0.000 0.975 386 T HN 0.375 nan 8.240 nan 0.000 0.509 387 P HA 0.397 nan 4.420 nan 0.000 0.280 387 P C -1.120 176.063 177.300 -0.196 0.000 1.272 387 P CA -0.953 61.984 63.100 -0.271 0.000 0.819 387 P CB 1.023 32.432 31.700 -0.485 0.000 1.122 388 K N 1.279 121.530 120.400 -0.249 0.000 2.264 388 K HA 0.365 4.688 4.320 0.004 0.000 0.277 388 K C -0.279 176.214 176.600 -0.179 0.000 1.067 388 K CA -0.340 55.865 56.287 -0.137 0.000 0.900 388 K CB 0.102 32.510 32.500 -0.153 0.000 1.124 388 K HN 0.306 nan 8.250 nan 0.000 0.469 389 F N 1.849 121.721 119.950 -0.129 0.000 2.380 389 F HA 0.226 4.755 4.527 0.004 0.000 0.325 389 F C 0.807 176.500 175.800 -0.179 0.000 1.136 389 F CA -0.218 57.699 58.000 -0.137 0.000 1.171 389 F CB 0.757 39.684 39.000 -0.121 0.000 1.230 389 F HN 0.149 nan 8.300 nan 0.000 0.554 390 K N 3.423 123.839 120.400 0.026 0.000 2.621 390 K HA 0.415 4.737 4.320 0.004 0.000 0.233 390 K C -1.428 175.134 176.600 -0.063 0.000 0.972 390 K CA -0.341 55.911 56.287 -0.058 0.000 0.988 390 K CB 1.192 33.693 32.500 0.002 0.000 1.187 390 K HN 0.438 nan 8.250 nan 0.000 0.471 391 L N 4.192 125.270 121.223 -0.242 0.000 2.292 391 L HA 0.375 4.717 4.340 0.004 0.000 0.284 391 L C -1.816 175.026 176.870 -0.047 0.000 1.065 391 L CA -2.027 52.673 54.840 -0.233 0.000 0.806 391 L CB 0.882 42.563 42.059 -0.629 0.000 1.175 391 L HN 0.314 nan 8.230 nan 0.000 0.431 392 P HA 0.265 nan 4.420 nan 0.000 0.225 392 P C -0.613 176.796 177.300 0.182 0.000 1.813 392 P CA 0.305 63.496 63.100 0.150 0.000 1.013 392 P CB 0.546 32.377 31.700 0.217 0.000 1.961 393 I N -0.675 120.002 120.570 0.178 0.000 3.066 393 I HA 0.266 4.438 4.170 0.004 0.000 0.307 393 I C -1.327 174.882 176.117 0.152 0.000 1.366 393 I CA -1.221 60.196 61.300 0.195 0.000 0.972 393 I CB 3.137 41.288 38.000 0.252 0.000 1.307 393 I HN -0.103 nan 8.210 nan 0.000 0.470 394 Q N 4.922 124.768 119.800 0.078 0.000 2.279 394 Q HA 0.169 4.512 4.340 0.004 0.000 0.256 394 Q C 0.688 176.546 176.000 -0.237 0.000 0.937 394 Q CA -0.139 55.638 55.803 -0.044 0.000 0.933 394 Q CB 1.635 30.381 28.738 0.014 0.000 1.189 394 Q HN 0.667 nan 8.270 nan 0.000 0.417 395 K N 3.351 123.361 120.400 -0.651 0.000 2.049 395 K HA -0.318 4.004 4.320 0.004 0.000 0.219 395 K C 1.134 177.461 176.600 -0.455 0.000 1.056 395 K CA 2.607 58.248 56.287 -1.076 0.000 0.946 395 K CB 0.119 32.038 32.500 -0.970 0.000 0.723 395 K HN 0.721 nan 8.250 nan 0.000 0.453 396 E N -0.534 119.554 120.200 -0.186 0.000 2.171 396 E HA -0.171 4.181 4.350 0.004 0.000 0.197 396 E C 1.924 178.537 176.600 0.022 0.000 0.997 396 E CA 1.970 58.380 56.400 0.016 0.000 0.810 396 E CB -0.131 29.654 29.700 0.142 0.000 0.738 396 E HN 0.394 nan 8.360 nan 0.000 0.467 397 T N 0.020 114.603 114.554 0.049 0.000 2.851 397 T HA -0.131 4.222 4.350 0.004 0.000 0.262 397 T C 1.223 176.038 174.700 0.190 0.000 1.043 397 T CA 0.830 63.036 62.100 0.177 0.000 1.140 397 T CB -0.301 68.704 68.868 0.228 0.000 0.872 397 T HN 0.404 nan 8.240 nan 0.000 0.446 398 W N 2.474 123.721 121.300 -0.089 0.000 2.354 398 W HA -0.143 4.519 4.660 0.003 0.000 0.315 398 W C 1.807 178.257 176.519 -0.116 0.000 1.206 398 W CA 1.230 58.513 57.345 -0.105 0.000 1.290 398 W CB -0.197 29.112 29.460 -0.251 0.000 1.152 398 W HN 0.204 nan 8.180 nan 0.000 0.489 399 E N -0.063 120.004 120.200 -0.223 0.000 2.130 399 E HA -0.200 4.153 4.350 0.004 0.000 0.196 399 E C 1.988 178.336 176.600 -0.420 0.000 0.998 399 E CA 2.251 58.312 56.400 -0.565 0.000 0.806 399 E CB -0.890 27.864 29.700 -1.577 0.000 0.738 399 E HN 0.281 nan 8.360 nan 0.000 0.459 400 T N -0.762 113.625 114.554 -0.279 0.000 2.812 400 T HA -0.118 4.235 4.350 0.004 0.000 0.264 400 T C 1.291 175.617 174.700 -0.623 0.000 1.042 400 T CA 1.284 63.150 62.100 -0.390 0.000 1.140 400 T CB -0.205 68.377 68.868 -0.476 0.000 0.870 400 T HN 0.337 nan 8.240 nan 0.000 0.445 401 W N 0.267 121.489 121.300 -0.129 0.000 2.940 401 W HA 0.286 4.948 4.660 0.003 0.000 0.297 401 W C 1.987 178.313 176.519 -0.322 0.000 1.149 401 W CA -1.226 56.005 57.345 -0.190 0.000 1.564 401 W CB -0.225 29.223 29.460 -0.021 0.000 1.010 401 W HN 0.297 nan 8.180 nan 0.000 0.578 402 W N 1.893 122.885 121.300 -0.514 0.000 2.325 402 W HA -0.232 4.429 4.660 0.003 0.000 0.299 402 W C 1.403 177.712 176.519 -0.350 0.000 1.215 402 W CA 2.326 59.214 57.345 -0.761 0.000 1.244 402 W CB -1.873 26.544 29.460 -1.738 0.000 1.140 402 W HN -0.040 nan 8.180 nan 0.000 0.523 403 T N -1.294 112.424 114.554 -1.394 0.000 3.113 403 T HA -0.098 4.254 4.350 0.004 0.000 0.263 403 T C 1.411 175.798 174.700 -0.522 0.000 1.143 403 T CA 1.198 62.550 62.100 -1.246 0.000 1.090 403 T CB -0.267 67.863 68.868 -1.230 0.000 0.922 403 T HN 0.050 nan 8.240 nan 0.000 0.521 404 E N 0.841 120.762 120.200 -0.465 0.000 2.208 404 E HA 0.004 4.356 4.350 0.004 0.000 0.193 404 E C 0.765 177.030 176.600 -0.558 0.000 0.988 404 E CA 1.008 57.096 56.400 -0.520 0.000 0.828 404 E CB -0.051 29.215 29.700 -0.723 0.000 0.763 404 E HN 0.849 nan 8.360 nan 0.000 0.478 405 Y N -2.660 117.627 120.300 -0.022 0.000 2.448 405 Y HA 0.157 4.709 4.550 0.003 0.000 0.257 405 Y C 0.867 176.772 175.900 0.008 0.000 1.089 405 Y CA -1.015 57.077 58.100 -0.013 0.000 1.245 405 Y CB 0.002 38.456 38.460 -0.011 0.000 1.282 405 Y HN -0.026 nan 8.280 nan 0.000 0.529 406 W N 5.523 126.804 121.300 -0.030 0.000 2.264 406 W HA 0.107 4.769 4.660 0.003 0.000 0.331 406 W C 0.224 176.685 176.519 -0.096 0.000 1.364 406 W CA 0.794 58.117 57.345 -0.036 0.000 1.253 406 W CB 0.834 30.262 29.460 -0.052 0.000 1.215 406 W HN 0.437 nan 8.180 nan 0.000 0.561 407 Q N 3.547 123.159 119.800 -0.313 0.000 2.081 407 Q HA 0.364 4.706 4.340 0.004 0.000 0.220 407 Q C 0.302 176.087 176.000 -0.358 0.000 0.775 407 Q CA -0.398 55.274 55.803 -0.219 0.000 0.983 407 Q CB 0.264 28.894 28.738 -0.180 0.000 1.188 407 Q HN 0.289 nan 8.270 nan 0.000 0.458 408 A N 1.415 123.789 122.820 -0.744 0.000 2.327 408 A HA 0.339 4.662 4.320 0.004 0.000 0.255 408 A C 1.122 178.442 177.584 -0.441 0.000 1.099 408 A CA 0.430 51.932 52.037 -0.892 0.000 0.801 408 A CB 0.414 18.323 19.000 -1.819 0.000 1.062 408 A HN 0.346 nan 8.150 nan 0.000 0.496 409 T N -2.306 111.896 114.554 -0.585 0.000 3.060 409 T HA 0.183 4.535 4.350 0.004 0.000 0.249 409 T C 0.366 175.106 174.700 0.065 0.000 1.079 409 T CA -0.017 61.988 62.100 -0.158 0.000 1.013 409 T CB -0.335 68.487 68.868 -0.078 0.000 0.975 409 T HN 0.680 nan 8.240 nan 0.000 0.518 410 W N 0.415 121.955 121.300 0.401 0.000 2.762 410 W HA 0.775 5.437 4.660 0.004 0.000 0.355 410 W C -1.239 175.579 176.519 0.500 0.000 1.124 410 W CA -1.862 55.721 57.345 0.397 0.000 1.141 410 W CB 0.842 30.535 29.460 0.390 0.000 1.432 410 W HN -0.145 nan 8.180 nan 0.000 0.586 411 I N 3.003 123.997 120.570 0.707 0.000 2.497 411 I HA 0.184 4.356 4.170 0.004 0.000 0.284 411 I C -2.111 174.046 176.117 0.067 0.000 1.060 411 I CA -2.170 59.323 61.300 0.321 0.000 1.071 411 I CB 2.047 40.010 38.000 -0.063 0.000 1.216 411 I HN -0.069 nan 8.210 nan 0.000 0.442 412 P HA 0.181 nan 4.420 nan 0.000 0.272 412 P C -0.563 176.501 177.300 -0.394 0.000 1.240 412 P CA -0.224 62.853 63.100 -0.039 0.000 0.791 412 P CB 0.997 32.815 31.700 0.196 0.000 0.978 413 E N 0.043 120.094 120.200 -0.248 0.000 2.349 413 E HA 0.333 4.686 4.350 0.004 0.000 0.262 413 E C -0.710 175.746 176.600 -0.241 0.000 1.088 413 E CA -0.015 56.154 56.400 -0.384 0.000 0.899 413 E CB 0.460 30.046 29.700 -0.190 0.000 1.044 413 E HN 0.459 nan 8.360 nan 0.000 0.420 414 W N 0.255 121.408 121.300 -0.244 0.000 3.066 414 W HA 0.564 5.228 4.660 0.005 0.000 0.330 414 W C -0.999 175.180 176.519 -0.568 0.000 1.253 414 W CA -0.881 56.217 57.345 -0.412 0.000 1.187 414 W CB 0.459 29.520 29.460 -0.666 0.000 1.434 414 W HN 0.379 nan 8.180 nan 0.000 0.572 415 E N 0.096 120.064 120.200 -0.387 0.000 2.423 415 E HA 0.717 5.070 4.350 0.004 0.000 0.269 415 E C -1.882 174.156 176.600 -0.936 0.000 0.948 415 E CA -1.169 54.934 56.400 -0.497 0.000 0.802 415 E CB 2.366 31.965 29.700 -0.168 0.000 1.339 415 E HN 0.344 nan 8.360 nan 0.000 0.445 416 F N 1.287 121.199 119.950 -0.063 0.000 2.507 416 F HA 0.369 4.898 4.527 0.004 0.000 0.328 416 F C 0.063 175.848 175.800 -0.025 0.000 1.136 416 F CA -0.766 57.180 58.000 -0.090 0.000 0.930 416 F CB 1.588 40.526 39.000 -0.104 0.000 1.166 416 F HN 0.187 nan 8.300 nan 0.000 0.436 417 V N 0.014 119.993 119.914 0.109 0.000 3.181 417 V HA 0.681 4.803 4.120 0.004 0.000 0.314 417 V C -0.963 175.191 176.094 0.099 0.000 1.173 417 V CA -1.018 61.338 62.300 0.094 0.000 1.052 417 V CB 2.319 34.183 31.823 0.068 0.000 1.123 417 V HN 0.658 nan 8.190 nan 0.000 0.454 418 N N 1.183 119.932 118.700 0.083 0.000 2.841 418 N HA 0.402 5.145 4.740 0.004 0.000 0.257 418 N C -0.326 175.220 175.510 0.060 0.000 1.396 418 N CA -0.136 52.957 53.050 0.071 0.000 0.823 418 N CB 1.018 39.541 38.487 0.061 0.000 1.162 418 N HN 1.060 nan 8.380 nan 0.000 0.503 419 T N -0.439 114.156 114.554 0.068 0.000 2.939 419 T HA 0.080 4.432 4.350 0.004 0.000 0.312 419 T C -2.027 172.684 174.700 0.018 0.000 1.064 419 T CA -0.853 61.282 62.100 0.059 0.000 1.136 419 T CB 0.323 69.237 68.868 0.077 0.000 1.035 419 T HN 0.162 nan 8.240 nan 0.000 0.538 420 P HA 0.298 nan 4.420 nan 0.000 0.293 420 P C -2.228 174.990 177.300 -0.137 0.000 1.300 420 P CA -2.164 60.899 63.100 -0.061 0.000 0.792 420 P CB 1.030 32.697 31.700 -0.056 0.000 0.925 421 P HA 0.022 nan 4.420 nan 0.000 0.274 421 P C 0.845 177.930 177.300 -0.358 0.000 1.370 421 P CA 0.374 63.353 63.100 -0.201 0.000 0.760 421 P CB 0.157 31.769 31.700 -0.147 0.000 1.308 422 L N -0.937 119.993 121.223 -0.487 0.000 2.262 422 L HA 0.010 4.352 4.340 0.004 0.000 0.197 422 L C 2.403 178.430 176.870 -1.404 0.000 1.073 422 L CA 0.575 54.841 54.840 -0.956 0.000 0.800 422 L CB -0.440 41.128 42.059 -0.819 0.000 0.987 422 L HN -0.235 nan 8.230 nan 0.000 0.470 423 V N 0.389 119.822 119.914 -0.801 0.000 2.759 423 V HA -0.232 3.891 4.120 0.004 0.000 0.256 423 V C 2.363 178.268 176.094 -0.315 0.000 1.080 423 V CA 1.386 63.391 62.300 -0.491 0.000 1.101 423 V CB -0.685 31.114 31.823 -0.040 0.000 0.698 423 V HN 0.395 nan 8.190 nan 0.000 0.477 424 K N 0.501 120.733 120.400 -0.280 0.000 2.305 424 K HA -0.046 4.276 4.320 0.004 0.000 0.199 424 K C 1.804 178.279 176.600 -0.209 0.000 1.047 424 K CA 0.839 57.056 56.287 -0.118 0.000 0.976 424 K CB 0.027 32.467 32.500 -0.101 0.000 0.765 424 K HN 0.456 nan 8.250 nan 0.000 0.474 425 L N 0.541 121.486 121.223 -0.463 0.000 2.591 425 L HA 0.086 4.429 4.340 0.004 0.000 0.228 425 L C 0.616 177.264 176.870 -0.370 0.000 1.133 425 L CA 0.545 55.119 54.840 -0.442 0.000 0.880 425 L CB -0.109 41.605 42.059 -0.576 0.000 1.033 425 L HN 0.181 nan 8.230 nan 0.000 0.450 426 W N -1.534 119.494 121.300 -0.453 0.000 2.870 426 W HA 0.306 4.969 4.660 0.005 0.000 0.358 426 W C -0.291 175.901 176.519 -0.546 0.000 1.043 426 W CA -0.669 56.272 57.345 -0.673 0.000 1.692 426 W CB -0.396 28.148 29.460 -1.527 0.000 1.100 426 W HN -0.060 nan 8.180 nan 0.000 0.557 427 Y N 1.010 121.325 120.300 0.025 0.000 2.549 427 Y HA 0.416 4.968 4.550 0.004 0.000 0.339 427 Y C 0.998 176.924 175.900 0.044 0.000 1.053 427 Y CA -1.377 56.766 58.100 0.071 0.000 1.105 427 Y CB 0.648 39.149 38.460 0.069 0.000 1.258 427 Y HN -0.059 nan 8.280 nan 0.000 0.478 428 Q N 0.000 119.952 119.800 0.253 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.884 55.803 0.135 0.000 1.022 428 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481