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 3mar_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKKISGGSV VEMQGDEMTR IIWELIKEKL IFPYVELDLH SYDLGIENRD DATA SEQUENCE ATNDQVTKDA AEAIKKHNVG VKCATITPDE KRVEEFKLKQ MWKSPNGTIR DATA SEQUENCE NILGGTVFRE AIICKNIPRL VSGWVKPIII GHHAXXXXXR ATDFVVPGPG DATA SEQUENCE KVEITYTPSD GTQKVTYLVH NFEEGGGVAM GMYNQDKSIE DFAHSSFQMA DATA SEQUENCE LSKGWPLYLS TKNTILKKYD GRFKDIFQEI YDKQYKSQFE AQKIWYEHRL DATA SEQUENCE IDDMVAQAMK SEGGFIWACK NXXXXXXXXX XXXXXGSLGM MTSVLVCPDG DATA SEQUENCE KTVEAEAAHG TVTRHYRMYQ KGQETSTNPI ASIFAWTRGL AHRAKLDNNK DATA SEQUENCE ELAFFANALE EVSIETIEAG FMTKDLAACI KGLPNVQRSD YLNTFEFMDK DATA SEQUENCE LGENLKIKLA QAKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.342 55.300 0.071 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 S N -1.541 114.176 115.700 0.029 0.000 7.248 2 S HA 0.296 4.763 4.470 -0.005 0.000 0.048 2 S C -1.017 173.582 174.600 -0.002 0.000 1.475 2 S CA 0.300 58.506 58.200 0.010 0.000 1.051 2 S CB 0.072 63.278 63.200 0.009 0.000 1.151 2 S HN 0.303 nan 8.310 nan 0.000 0.540 3 K N 0.849 121.248 120.400 -0.003 0.000 2.283 3 K HA 0.660 4.977 4.320 -0.005 0.000 0.257 3 K C -1.486 175.102 176.600 -0.019 0.000 1.066 3 K CA -0.698 55.577 56.287 -0.020 0.000 0.891 3 K CB 1.265 33.750 32.500 -0.025 0.000 1.438 3 K HN 0.028 nan 8.250 nan 0.000 0.464 4 K N 0.476 120.850 120.400 -0.043 0.000 2.136 4 K HA 0.282 4.599 4.320 -0.005 0.000 0.237 4 K C -0.146 176.425 176.600 -0.049 0.000 1.048 4 K CA -0.193 56.062 56.287 -0.054 0.000 0.880 4 K CB 0.253 32.700 32.500 -0.088 0.000 1.105 4 K HN 0.283 nan 8.250 nan 0.000 0.507 5 I N 0.731 121.254 120.570 -0.078 0.000 2.392 5 I HA 0.161 4.328 4.170 -0.005 0.000 0.295 5 I C -0.208 175.866 176.117 -0.072 0.000 0.985 5 I CA -0.341 60.917 61.300 -0.069 0.000 1.221 5 I CB 1.509 39.453 38.000 -0.093 0.000 1.366 5 I HN 0.387 nan 8.210 nan 0.000 0.467 6 S N 4.281 119.956 115.700 -0.043 0.000 2.439 6 S HA 0.380 4.847 4.470 -0.005 0.000 0.282 6 S C 1.077 175.667 174.600 -0.017 0.000 1.170 6 S CA -0.414 57.765 58.200 -0.034 0.000 1.054 6 S CB 1.196 64.382 63.200 -0.024 0.000 0.956 6 S HN 0.902 nan 8.310 nan 0.000 0.490 7 G N 1.891 110.685 108.800 -0.011 0.000 2.608 7 G HA2 0.520 4.477 3.960 -0.005 0.000 0.210 7 G HA3 0.520 4.477 3.960 -0.005 0.000 0.210 7 G C 0.735 175.659 174.900 0.040 0.000 1.139 7 G CA 0.285 45.397 45.100 0.020 0.000 0.812 7 G HN 1.189 nan 8.290 nan 0.000 0.529 8 G N -0.415 108.408 108.800 0.037 0.000 2.587 8 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.212 8 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.212 8 G C 0.041 174.987 174.900 0.077 0.000 1.327 8 G CA 0.034 45.165 45.100 0.050 0.000 0.898 8 G HN 0.891 nan 8.290 nan 0.000 0.551 9 S N -0.322 115.432 115.700 0.091 0.000 2.507 9 S HA 0.439 4.907 4.470 -0.005 0.000 0.299 9 S C 0.288 174.918 174.600 0.051 0.000 1.214 9 S CA 0.372 58.625 58.200 0.088 0.000 1.137 9 S CB -0.591 62.670 63.200 0.103 0.000 1.009 9 S HN 1.407 nan 8.310 nan 0.000 0.512 10 V N 5.568 125.532 119.914 0.083 0.000 2.876 10 V HA 0.521 4.638 4.120 -0.005 0.000 0.312 10 V C -0.523 175.628 176.094 0.095 0.000 1.085 10 V CA -0.861 61.494 62.300 0.092 0.000 0.945 10 V CB 2.408 34.326 31.823 0.158 0.000 1.017 10 V HN 0.528 nan 8.190 nan 0.000 0.428 11 V N 2.603 122.564 119.914 0.078 0.000 2.357 11 V HA 0.442 4.559 4.120 -0.005 0.000 0.284 11 V C -0.073 176.104 176.094 0.138 0.000 1.018 11 V CA -0.443 61.935 62.300 0.130 0.000 0.841 11 V CB 1.410 33.323 31.823 0.150 0.000 0.991 11 V HN 0.931 nan 8.190 nan 0.000 0.437 12 E N 5.126 125.437 120.200 0.186 0.000 2.175 12 E HA 0.632 4.979 4.350 -0.005 0.000 0.278 12 E C -1.260 175.475 176.600 0.225 0.000 0.969 12 E CA -0.722 55.811 56.400 0.220 0.000 0.796 12 E CB 1.488 31.407 29.700 0.365 0.000 1.104 12 E HN 0.632 nan 8.360 nan 0.000 0.395 13 M N 3.263 122.950 119.600 0.144 0.000 2.253 13 M HA 0.261 4.739 4.480 -0.005 0.000 0.314 13 M C -0.777 175.421 176.300 -0.171 0.000 1.019 13 M CA -0.453 54.863 55.300 0.026 0.000 0.932 13 M CB 2.202 34.771 32.600 -0.051 0.000 1.606 13 M HN 0.368 nan 8.290 nan 0.000 0.430 14 Q N 0.676 120.394 119.800 -0.137 0.000 2.226 14 Q HA 0.741 5.078 4.340 -0.005 0.000 0.256 14 Q C 0.329 176.136 176.000 -0.320 0.000 0.962 14 Q CA -0.556 55.060 55.803 -0.311 0.000 0.887 14 Q CB 2.088 30.793 28.738 -0.054 0.000 1.282 14 Q HN 0.880 nan 8.270 nan 0.000 0.449 15 G N 0.377 108.936 108.800 -0.402 0.000 3.019 15 G HA2 0.358 4.315 3.960 -0.005 0.000 0.152 15 G HA3 0.358 4.315 3.960 -0.005 0.000 0.152 15 G C -0.780 173.994 174.900 -0.210 0.000 1.320 15 G CA -0.246 44.673 45.100 -0.302 0.000 1.013 15 G HN 0.551 nan 8.290 nan 0.000 0.593 16 D N -0.933 119.349 120.400 -0.198 0.000 2.531 16 D HA 0.370 5.007 4.640 -0.005 0.000 0.244 16 D C -0.029 176.120 176.300 -0.252 0.000 1.090 16 D CA -0.213 53.669 54.000 -0.197 0.000 0.989 16 D CB 2.394 43.078 40.800 -0.192 0.000 1.433 16 D HN 0.570 nan 8.370 nan 0.000 0.492 17 E N -0.560 119.378 120.200 -0.436 0.000 3.440 17 E HA -0.351 3.996 4.350 -0.005 0.000 0.328 17 E C 1.042 177.366 176.600 -0.461 0.000 1.514 17 E CA 0.989 56.826 56.400 -0.938 0.000 1.926 17 E CB -0.715 28.555 29.700 -0.718 0.000 1.874 17 E HN 0.377 nan 8.360 nan 0.000 0.471 18 M N 1.221 120.701 119.600 -0.201 0.000 2.108 18 M HA -0.165 4.312 4.480 -0.005 0.000 0.261 18 M C 2.390 178.684 176.300 -0.010 0.000 1.066 18 M CA 2.985 58.298 55.300 0.021 0.000 1.107 18 M CB -0.655 32.006 32.600 0.103 0.000 1.356 18 M HN 0.641 nan 8.290 nan 0.000 0.406 19 T N -1.256 113.292 114.554 -0.009 0.000 2.652 19 T HA -0.269 4.078 4.350 -0.005 0.000 0.267 19 T C 1.870 176.634 174.700 0.107 0.000 1.039 19 T CA 1.802 63.941 62.100 0.065 0.000 1.153 19 T CB -0.891 68.005 68.868 0.046 0.000 0.863 19 T HN 0.595 nan 8.240 nan 0.000 0.428 20 R N 1.477 121.986 120.500 0.014 0.000 2.159 20 R HA -0.179 4.158 4.340 -0.005 0.000 0.252 20 R C 2.411 178.811 176.300 0.168 0.000 1.144 20 R CA 2.217 58.358 56.100 0.068 0.000 0.961 20 R CB -0.849 29.442 30.300 -0.014 0.000 0.877 20 R HN 0.538 nan 8.270 nan 0.000 0.444 21 I N 0.996 121.618 120.570 0.086 0.000 2.142 21 I HA -0.260 3.907 4.170 -0.005 0.000 0.240 21 I C 2.366 178.524 176.117 0.069 0.000 1.078 21 I CA 1.540 62.879 61.300 0.066 0.000 1.343 21 I CB -0.381 37.581 38.000 -0.063 0.000 1.046 21 I HN 0.377 nan 8.210 nan 0.000 0.405 22 I N -1.749 118.852 120.570 0.051 0.000 2.676 22 I HA -0.215 3.952 4.170 -0.005 0.000 0.259 22 I C 2.256 178.460 176.117 0.145 0.000 1.194 22 I CA 1.095 62.421 61.300 0.044 0.000 1.473 22 I CB -0.876 37.141 38.000 0.029 0.000 1.096 22 I HN 0.355 nan 8.210 nan 0.000 0.443 23 W N 2.272 123.592 121.300 0.032 0.000 2.409 23 W HA -0.111 4.546 4.660 -0.005 0.000 0.299 23 W C 1.995 178.533 176.519 0.032 0.000 1.203 23 W CA 1.479 58.879 57.345 0.091 0.000 1.298 23 W CB 0.111 29.641 29.460 0.115 0.000 1.127 23 W HN 0.199 nan 8.180 nan 0.000 0.528 24 E N 0.959 121.275 120.200 0.192 0.000 2.028 24 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 24 E C 2.320 178.864 176.600 -0.095 0.000 0.988 24 E CA 1.223 57.647 56.400 0.040 0.000 0.799 24 E CB -1.099 28.674 29.700 0.121 0.000 0.755 24 E HN 0.368 nan 8.360 nan 0.000 0.447 25 L N 0.804 122.008 121.223 -0.031 0.000 2.021 25 L HA -0.252 4.086 4.340 -0.005 0.000 0.215 25 L C 2.468 179.235 176.870 -0.172 0.000 1.074 25 L CA 0.874 55.680 54.840 -0.058 0.000 0.760 25 L CB -0.491 41.554 42.059 -0.024 0.000 0.889 25 L HN 0.149 nan 8.230 nan 0.000 0.433 26 I N 0.046 120.472 120.570 -0.239 0.000 2.118 26 I HA -0.323 3.844 4.170 -0.005 0.000 0.241 26 I C 2.511 178.270 176.117 -0.598 0.000 1.070 26 I CA 1.710 62.775 61.300 -0.391 0.000 1.327 26 I CB -1.051 36.665 38.000 -0.473 0.000 1.034 26 I HN 0.304 nan 8.210 nan 0.000 0.405 27 K N 0.267 120.194 120.400 -0.788 0.000 1.985 27 K HA -0.234 4.084 4.320 -0.005 0.000 0.210 27 K C 2.048 178.174 176.600 -0.791 0.000 1.047 27 K CA 1.658 57.242 56.287 -1.171 0.000 0.932 27 K CB -0.354 31.325 32.500 -1.370 0.000 0.716 27 K HN 0.317 nan 8.250 nan 0.000 0.439 28 E N 1.209 121.154 120.200 -0.426 0.000 2.086 28 E HA -0.254 4.093 4.350 -0.005 0.000 0.200 28 E C 1.621 178.134 176.600 -0.145 0.000 1.012 28 E CA 1.685 57.980 56.400 -0.175 0.000 0.812 28 E CB 0.166 29.823 29.700 -0.072 0.000 0.743 28 E HN 0.184 nan 8.360 nan 0.000 0.453 29 K N -0.949 119.357 120.400 -0.156 0.000 2.352 29 K HA 0.114 4.431 4.320 -0.005 0.000 0.194 29 K C 1.718 178.305 176.600 -0.023 0.000 1.038 29 K CA 0.228 56.466 56.287 -0.081 0.000 1.023 29 K CB 0.598 33.061 32.500 -0.062 0.000 0.840 29 K HN 0.204 nan 8.250 nan 0.000 0.519 30 L N -0.554 120.611 121.223 -0.096 0.000 2.854 30 L HA 0.156 4.493 4.340 -0.005 0.000 0.249 30 L C 1.465 178.414 176.870 0.132 0.000 1.091 30 L CA -0.048 54.809 54.840 0.027 0.000 0.935 30 L CB 0.307 42.285 42.059 -0.135 0.000 1.367 30 L HN -0.021 nan 8.230 nan 0.000 0.524 31 I N -0.624 119.858 120.570 -0.147 0.000 2.900 31 I HA 0.011 4.178 4.170 -0.005 0.000 0.251 31 I C 2.342 178.483 176.117 0.039 0.000 1.102 31 I CA 1.224 62.452 61.300 -0.120 0.000 1.457 31 I CB -0.928 36.728 38.000 -0.573 0.000 1.285 31 I HN 0.091 nan 8.210 nan 0.000 0.459 32 F N 1.927 121.747 119.950 -0.215 0.000 2.102 32 F HA -0.131 4.393 4.527 -0.005 0.000 0.298 32 F C -0.059 175.608 175.800 -0.222 0.000 1.105 32 F CA 0.940 58.820 58.000 -0.199 0.000 1.239 32 F CB -1.818 37.074 39.000 -0.182 0.000 0.991 32 F HN 0.106 nan 8.300 nan 0.000 0.474 33 P HA -0.194 nan 4.420 nan 0.000 0.218 33 P C 0.433 177.410 177.300 -0.539 0.000 1.146 33 P CA 1.777 64.638 63.100 -0.398 0.000 0.813 33 P CB -0.218 31.085 31.700 -0.662 0.000 0.778 34 Y N -3.038 117.207 120.300 -0.091 0.000 2.483 34 Y HA 0.231 4.778 4.550 -0.005 0.000 0.258 34 Y C 0.823 176.540 175.900 -0.305 0.000 1.083 34 Y CA -0.188 57.801 58.100 -0.185 0.000 1.283 34 Y CB 0.578 38.920 38.460 -0.196 0.000 1.178 34 Y HN -0.353 nan 8.280 nan 0.000 0.515 35 V N 1.161 120.984 119.914 -0.152 0.000 2.709 35 V HA 0.308 4.425 4.120 -0.005 0.000 0.308 35 V C -0.634 175.393 176.094 -0.111 0.000 1.062 35 V CA -1.184 60.999 62.300 -0.195 0.000 0.901 35 V CB 2.202 33.844 31.823 -0.301 0.000 1.003 35 V HN -0.060 nan 8.190 nan 0.000 0.425 36 E N 4.220 124.354 120.200 -0.109 0.000 2.216 36 E HA 0.700 5.047 4.350 -0.005 0.000 0.279 36 E C -1.119 175.437 176.600 -0.074 0.000 0.997 36 E CA -0.322 56.011 56.400 -0.113 0.000 0.817 36 E CB 2.254 31.894 29.700 -0.099 0.000 1.096 36 E HN 0.466 nan 8.360 nan 0.000 0.393 37 L N 1.668 122.840 121.223 -0.085 0.000 2.422 37 L HA 0.307 4.644 4.340 -0.005 0.000 0.264 37 L C -0.404 176.444 176.870 -0.036 0.000 0.984 37 L CA -0.893 53.937 54.840 -0.018 0.000 0.819 37 L CB 2.101 44.199 42.059 0.065 0.000 1.330 37 L HN 0.205 nan 8.230 nan 0.000 0.410 38 D N 3.798 124.202 120.400 0.007 0.000 2.517 38 D HA 0.278 4.915 4.640 -0.005 0.000 0.220 38 D C -0.250 176.067 176.300 0.028 0.000 1.158 38 D CA 0.164 54.158 54.000 -0.010 0.000 0.992 38 D CB 0.430 41.257 40.800 0.044 0.000 1.058 38 D HN 0.229 nan 8.370 nan 0.000 0.516 39 L N 2.091 123.295 121.223 -0.032 0.000 2.319 39 L HA 0.120 4.457 4.340 -0.005 0.000 0.280 39 L C 0.343 177.150 176.870 -0.104 0.000 1.099 39 L CA -0.318 54.542 54.840 0.034 0.000 0.828 39 L CB 0.387 42.483 42.059 0.063 0.000 1.150 39 L HN 0.207 nan 8.230 nan 0.000 0.442 40 H N 1.054 120.040 119.070 -0.140 0.000 2.565 40 H HA 0.174 4.727 4.556 -0.005 0.000 0.231 40 H C 0.041 175.166 175.328 -0.338 0.000 1.692 40 H CA -0.528 55.365 56.048 -0.258 0.000 1.269 40 H CB 0.090 29.721 29.762 -0.218 0.000 1.615 40 H HN 0.474 nan 8.280 nan 0.000 0.554 41 S N 1.075 116.636 115.700 -0.231 0.000 2.523 41 S HA 0.387 4.854 4.470 -0.005 0.000 0.275 41 S C -0.512 173.857 174.600 -0.385 0.000 1.281 41 S CA -0.684 57.434 58.200 -0.138 0.000 1.050 41 S CB 0.719 63.944 63.200 0.042 0.000 0.937 41 S HN 0.365 nan 8.310 nan 0.000 0.492 42 Y N 0.333 120.680 120.300 0.077 0.000 2.409 42 Y HA 0.397 4.944 4.550 -0.005 0.000 0.343 42 Y C -0.177 175.730 175.900 0.012 0.000 0.973 42 Y CA -1.097 57.022 58.100 0.033 0.000 1.064 42 Y CB 1.665 40.133 38.460 0.013 0.000 1.207 42 Y HN 0.701 nan 8.280 nan 0.000 0.452 43 D N 3.664 124.148 120.400 0.139 0.000 2.456 43 D HA 0.219 4.856 4.640 -0.005 0.000 0.219 43 D C -0.115 176.186 176.300 0.001 0.000 1.126 43 D CA 0.034 54.068 54.000 0.056 0.000 0.890 43 D CB 0.498 41.324 40.800 0.043 0.000 1.025 43 D HN 0.596 nan 8.370 nan 0.000 0.511 44 L N 2.939 124.136 121.223 -0.043 0.000 2.653 44 L HA 0.323 4.660 4.340 -0.005 0.000 0.232 44 L C 1.380 178.167 176.870 -0.138 0.000 1.169 44 L CA -0.520 54.261 54.840 -0.099 0.000 0.951 44 L CB -0.218 41.772 42.059 -0.117 0.000 1.181 44 L HN 0.394 nan 8.230 nan 0.000 0.460 45 G N 0.202 108.928 108.800 -0.123 0.000 2.414 45 G HA2 0.061 4.018 3.960 -0.005 0.000 0.236 45 G HA3 0.061 4.018 3.960 -0.005 0.000 0.236 45 G C 0.979 175.765 174.900 -0.190 0.000 1.293 45 G CA -0.339 44.672 45.100 -0.148 0.000 0.869 45 G HN 0.123 nan 8.290 nan 0.000 0.556 46 I N 1.459 121.867 120.570 -0.271 0.000 2.113 46 I HA -0.273 3.894 4.170 -0.005 0.000 0.242 46 I C 2.449 178.392 176.117 -0.290 0.000 1.057 46 I CA 2.243 63.327 61.300 -0.358 0.000 1.314 46 I CB -0.183 37.412 38.000 -0.676 0.000 1.022 46 I HN 0.692 nan 8.210 nan 0.000 0.408 47 E N 0.344 120.402 120.200 -0.237 0.000 2.038 47 E HA -0.275 4.073 4.350 -0.005 0.000 0.195 47 E C 2.105 178.654 176.600 -0.085 0.000 1.000 47 E CA 1.765 58.108 56.400 -0.094 0.000 0.803 47 E CB -0.642 29.059 29.700 0.002 0.000 0.750 47 E HN 0.578 nan 8.360 nan 0.000 0.448 48 N N 0.590 119.236 118.700 -0.090 0.000 2.104 48 N HA -0.159 4.578 4.740 -0.005 0.000 0.190 48 N C 1.583 177.002 175.510 -0.151 0.000 1.024 48 N CA 1.256 54.254 53.050 -0.086 0.000 0.853 48 N CB 0.030 38.480 38.487 -0.061 0.000 1.008 48 N HN 0.031 nan 8.380 nan 0.000 0.424 49 R N -0.423 119.948 120.500 -0.215 0.000 2.096 49 R HA -0.108 4.229 4.340 -0.005 0.000 0.235 49 R C 1.394 177.378 176.300 -0.527 0.000 1.127 49 R CA 1.563 57.453 56.100 -0.350 0.000 0.968 49 R CB -0.274 29.812 30.300 -0.357 0.000 0.861 49 R HN 0.358 nan 8.270 nan 0.000 0.440 50 D N -0.120 120.070 120.400 -0.350 0.000 2.149 50 D HA -0.044 4.593 4.640 -0.005 0.000 0.201 50 D C 1.742 177.967 176.300 -0.126 0.000 0.972 50 D CA 1.170 55.042 54.000 -0.213 0.000 0.835 50 D CB 0.089 40.950 40.800 0.101 0.000 0.966 50 D HN 0.215 nan 8.370 nan 0.000 0.476 51 A N -0.282 122.481 122.820 -0.095 0.000 1.883 51 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 51 A C 2.329 179.866 177.584 -0.079 0.000 1.186 51 A CA 2.584 54.593 52.037 -0.047 0.000 0.624 51 A CB -1.301 17.681 19.000 -0.030 0.000 0.822 51 A HN 0.436 nan 8.150 nan 0.000 0.444 52 T N -3.795 110.671 114.554 -0.146 0.000 3.055 52 T HA 0.010 4.357 4.350 -0.005 0.000 0.265 52 T C 0.608 175.190 174.700 -0.196 0.000 1.111 52 T CA 0.651 62.664 62.100 -0.143 0.000 1.118 52 T CB -0.343 68.438 68.868 -0.145 0.000 0.909 52 T HN 0.439 nan 8.240 nan 0.000 0.501 53 N N 1.531 120.027 118.700 -0.340 0.000 2.783 53 N HA -0.168 4.569 4.740 -0.005 0.000 0.247 53 N C -0.058 175.057 175.510 -0.658 0.000 1.089 53 N CA 1.099 53.841 53.050 -0.513 0.000 0.690 53 N CB -1.944 36.507 38.487 -0.060 0.000 0.991 53 N HN 0.704 nan 8.380 nan 0.000 0.552 54 D N -1.617 118.305 120.400 -0.797 0.000 2.983 54 D HA -0.245 4.393 4.640 -0.005 0.000 0.225 54 D C 1.144 177.281 176.300 -0.270 0.000 1.174 54 D CA 1.689 55.364 54.000 -0.542 0.000 0.831 54 D CB -0.268 40.220 40.800 -0.520 0.000 1.104 54 D HN 0.511 nan 8.370 nan 0.000 0.421 55 Q N -0.229 119.440 119.800 -0.218 0.000 2.083 55 Q HA 0.036 4.373 4.340 -0.005 0.000 0.198 55 Q C 2.091 178.006 176.000 -0.142 0.000 0.969 55 Q CA 1.604 57.326 55.803 -0.135 0.000 0.838 55 Q CB -0.340 28.342 28.738 -0.092 0.000 0.900 55 Q HN 0.430 nan 8.270 nan 0.000 0.436 56 V N 0.096 119.922 119.914 -0.145 0.000 2.546 56 V HA -0.296 3.822 4.120 -0.005 0.000 0.254 56 V C 1.619 177.595 176.094 -0.198 0.000 1.076 56 V CA 2.468 64.691 62.300 -0.128 0.000 1.087 56 V CB -0.515 31.268 31.823 -0.066 0.000 0.674 56 V HN 0.528 nan 8.190 nan 0.000 0.470 57 T N -0.288 114.152 114.554 -0.189 0.000 2.812 57 T HA -0.126 4.221 4.350 -0.005 0.000 0.264 57 T C 1.797 176.389 174.700 -0.180 0.000 1.042 57 T CA 1.588 63.581 62.100 -0.179 0.000 1.140 57 T CB -0.162 68.612 68.868 -0.158 0.000 0.870 57 T HN 0.538 nan 8.240 nan 0.000 0.445 58 K N 0.921 121.226 120.400 -0.158 0.000 2.217 58 K HA -0.025 4.292 4.320 -0.005 0.000 0.202 58 K C 1.804 178.298 176.600 -0.177 0.000 1.051 58 K CA 0.918 57.125 56.287 -0.133 0.000 0.952 58 K CB -0.039 32.407 32.500 -0.089 0.000 0.736 58 K HN 0.180 nan 8.250 nan 0.000 0.453 59 D N 1.128 121.383 120.400 -0.242 0.000 2.178 59 D HA -0.114 4.523 4.640 -0.005 0.000 0.201 59 D C 1.789 177.717 176.300 -0.620 0.000 0.980 59 D CA 1.099 54.893 54.000 -0.343 0.000 0.842 59 D CB -0.010 40.589 40.800 -0.336 0.000 0.948 59 D HN 0.216 nan 8.370 nan 0.000 0.472 60 A N 0.870 123.291 122.820 -0.664 0.000 1.874 60 A HA 0.107 4.425 4.320 -0.005 0.000 0.214 60 A C 2.301 179.737 177.584 -0.246 0.000 1.189 60 A CA 1.710 53.373 52.037 -0.624 0.000 0.615 60 A CB -0.709 18.069 19.000 -0.371 0.000 0.830 60 A HN 0.198 nan 8.150 nan 0.000 0.443 61 A N 1.228 123.940 122.820 -0.181 0.000 1.873 61 A HA -0.269 4.048 4.320 -0.005 0.000 0.218 61 A C 1.919 179.463 177.584 -0.067 0.000 1.193 61 A CA 2.137 54.116 52.037 -0.098 0.000 0.629 61 A CB -0.946 18.002 19.000 -0.086 0.000 0.826 61 A HN 0.763 nan 8.150 nan 0.000 0.447 62 E N 0.003 120.157 120.200 -0.077 0.000 2.160 62 E HA -0.018 4.329 4.350 -0.005 0.000 0.195 62 E C 1.904 178.497 176.600 -0.012 0.000 0.991 62 E CA 1.230 57.604 56.400 -0.043 0.000 0.810 62 E CB -0.446 29.229 29.700 -0.042 0.000 0.742 62 E HN 0.537 nan 8.360 nan 0.000 0.466 63 A N 1.976 124.808 122.820 0.020 0.000 1.872 63 A HA -0.085 4.232 4.320 -0.005 0.000 0.214 63 A C 2.304 179.982 177.584 0.156 0.000 1.187 63 A CA 1.229 53.370 52.037 0.173 0.000 0.614 63 A CB -0.449 18.744 19.000 0.321 0.000 0.826 63 A HN 0.236 nan 8.150 nan 0.000 0.442 64 I N 0.146 120.767 120.570 0.085 0.000 2.151 64 I HA -0.280 3.887 4.170 -0.005 0.000 0.243 64 I C 2.295 178.431 176.117 0.032 0.000 1.080 64 I CA 2.107 63.444 61.300 0.061 0.000 1.339 64 I CB -1.410 36.603 38.000 0.023 0.000 1.039 64 I HN 0.363 nan 8.210 nan 0.000 0.409 65 K N 0.786 121.188 120.400 0.002 0.000 2.211 65 K HA -0.206 4.111 4.320 -0.005 0.000 0.204 65 K C 2.222 178.793 176.600 -0.049 0.000 1.047 65 K CA 1.414 57.692 56.287 -0.015 0.000 0.935 65 K CB 0.078 32.565 32.500 -0.022 0.000 0.728 65 K HN 0.242 nan 8.250 nan 0.000 0.452 66 K N -0.995 119.340 120.400 -0.108 0.000 2.141 66 K HA -0.025 4.292 4.320 -0.005 0.000 0.202 66 K C 1.498 177.901 176.600 -0.330 0.000 1.045 66 K CA 0.706 56.832 56.287 -0.267 0.000 0.971 66 K CB 0.202 32.441 32.500 -0.435 0.000 0.795 66 K HN 0.248 nan 8.250 nan 0.000 0.459 67 H N 0.541 119.575 119.070 -0.060 0.000 2.553 67 H HA 0.167 4.720 4.556 -0.005 0.000 0.265 67 H C 0.251 175.565 175.328 -0.022 0.000 0.964 67 H CA 0.532 56.531 56.048 -0.083 0.000 1.156 67 H CB 0.559 30.189 29.762 -0.221 0.000 1.411 67 H HN 0.376 nan 8.280 nan 0.000 0.558 68 N N -0.234 118.519 118.700 0.088 0.000 2.884 68 N HA -0.170 4.567 4.740 -0.005 0.000 0.210 68 N C 0.010 175.614 175.510 0.158 0.000 0.941 68 N CA 1.075 54.192 53.050 0.111 0.000 1.131 68 N CB -1.065 37.487 38.487 0.108 0.000 0.965 68 N HN 0.058 nan 8.380 nan 0.000 0.591 69 V N 0.518 120.519 119.914 0.144 0.000 2.555 69 V HA 0.818 4.935 4.120 -0.005 0.000 0.302 69 V C 0.556 176.696 176.094 0.077 0.000 1.038 69 V CA -0.179 62.204 62.300 0.138 0.000 0.887 69 V CB 1.892 33.810 31.823 0.157 0.000 0.991 69 V HN 0.349 nan 8.190 nan 0.000 0.434 70 G N 2.623 111.444 108.800 0.035 0.000 2.704 70 G HA2 0.554 4.511 3.960 -0.005 0.000 0.280 70 G HA3 0.554 4.511 3.960 -0.005 0.000 0.280 70 G C -0.956 173.911 174.900 -0.055 0.000 1.499 70 G CA -0.451 44.653 45.100 0.006 0.000 1.146 70 G HN 0.976 nan 8.290 nan 0.000 0.558 71 V N 0.142 119.985 119.914 -0.119 0.000 2.304 71 V HA 0.633 4.750 4.120 -0.005 0.000 0.269 71 V C 0.073 176.125 176.094 -0.070 0.000 1.036 71 V CA -1.163 61.003 62.300 -0.223 0.000 0.840 71 V CB 0.881 32.272 31.823 -0.720 0.000 1.036 71 V HN 0.590 nan 8.190 nan 0.000 0.466 72 K N 4.521 124.859 120.400 -0.105 0.000 2.183 72 K HA 0.487 4.804 4.320 -0.005 0.000 0.274 72 K C 0.035 176.301 176.600 -0.555 0.000 1.009 72 K CA -0.517 55.620 56.287 -0.249 0.000 0.888 72 K CB 1.434 33.820 32.500 -0.191 0.000 1.078 72 K HN 0.935 nan 8.250 nan 0.000 0.459 73 C N 3.254 121.881 119.300 -1.123 0.000 2.711 73 C HA 0.515 4.972 4.460 -0.005 0.000 0.306 73 C C 1.377 176.025 174.990 -0.569 0.000 1.479 73 C CA 0.001 58.234 59.018 -1.309 0.000 2.271 73 C CB 0.123 26.840 27.740 -1.704 0.000 2.155 73 C HN 0.996 nan 8.230 nan 0.000 0.674 74 A N 0.593 123.179 122.820 -0.389 0.000 2.404 74 A HA 0.627 4.944 4.320 -0.005 0.000 0.258 74 A C 0.172 177.618 177.584 -0.230 0.000 1.644 74 A CA 0.964 52.860 52.037 -0.234 0.000 0.847 74 A CB -0.566 18.360 19.000 -0.123 0.000 1.473 74 A HN 1.658 nan 8.150 nan 0.000 0.602 75 T N -3.013 111.441 114.554 -0.166 0.000 3.385 75 T HA 0.281 4.628 4.350 -0.005 0.000 0.417 75 T C -0.697 173.934 174.700 -0.115 0.000 1.688 75 T CA -0.641 61.366 62.100 -0.156 0.000 1.107 75 T CB -0.717 68.056 68.868 -0.158 0.000 1.591 75 T HN 0.619 nan 8.240 nan 0.000 0.468 76 I N 2.214 122.713 120.570 -0.117 0.000 2.692 76 I HA 0.311 4.478 4.170 -0.005 0.000 0.284 76 I C 0.605 176.688 176.117 -0.057 0.000 1.159 76 I CA 0.182 61.435 61.300 -0.077 0.000 1.423 76 I CB 0.773 38.715 38.000 -0.097 0.000 1.380 76 I HN 0.713 nan 8.210 nan 0.000 0.580 77 T N 6.811 121.351 114.554 -0.023 0.000 2.772 77 T HA 0.353 4.700 4.350 -0.005 0.000 0.288 77 T C -2.319 172.395 174.700 0.023 0.000 0.994 77 T CA -1.306 60.792 62.100 -0.004 0.000 0.951 77 T CB 1.176 70.037 68.868 -0.012 0.000 0.933 77 T HN 0.296 nan 8.240 nan 0.000 0.447 78 P HA 0.269 nan 4.420 nan 0.000 0.271 78 P C -0.547 176.776 177.300 0.037 0.000 1.216 78 P CA -0.252 62.884 63.100 0.060 0.000 0.771 78 P CB 0.619 32.373 31.700 0.090 0.000 0.864 79 D N 0.909 121.336 120.400 0.043 0.000 2.610 79 D HA 0.131 4.768 4.640 -0.005 0.000 0.271 79 D C 0.264 176.583 176.300 0.032 0.000 1.174 79 D CA -0.564 53.452 54.000 0.026 0.000 0.949 79 D CB 0.943 41.759 40.800 0.027 0.000 1.430 79 D HN 0.037 nan 8.370 nan 0.000 0.467 80 E N 0.379 120.590 120.200 0.018 0.000 2.147 80 E HA -0.217 4.130 4.350 -0.005 0.000 0.199 80 E C 1.515 178.135 176.600 0.034 0.000 1.005 80 E CA 1.723 58.134 56.400 0.018 0.000 0.810 80 E CB -0.171 29.534 29.700 0.008 0.000 0.736 80 E HN 0.301 nan 8.360 nan 0.000 0.460 81 K N 0.218 120.642 120.400 0.040 0.000 2.026 81 K HA -0.035 4.282 4.320 -0.005 0.000 0.208 81 K C 2.016 178.661 176.600 0.075 0.000 1.048 81 K CA 1.155 57.469 56.287 0.046 0.000 0.929 81 K CB 0.028 32.555 32.500 0.045 0.000 0.713 81 K HN -0.018 nan 8.250 nan 0.000 0.439 82 R N 0.070 120.643 120.500 0.121 0.000 2.062 82 R HA 0.017 4.354 4.340 -0.005 0.000 0.229 82 R C 2.301 178.745 176.300 0.240 0.000 1.128 82 R CA 0.813 57.055 56.100 0.236 0.000 0.960 82 R CB -1.099 29.356 30.300 0.258 0.000 0.855 82 R HN 0.044 nan 8.270 nan 0.000 0.432 83 V N 1.983 121.983 119.914 0.143 0.000 2.313 83 V HA -0.310 3.807 4.120 -0.005 0.000 0.253 83 V C 2.525 178.676 176.094 0.095 0.000 1.070 83 V CA 2.422 64.783 62.300 0.103 0.000 1.057 83 V CB -0.460 31.384 31.823 0.035 0.000 0.653 83 V HN 0.375 nan 8.190 nan 0.000 0.450 84 E N 0.185 120.426 120.200 0.068 0.000 2.076 84 E HA -0.212 4.135 4.350 -0.005 0.000 0.190 84 E C 2.213 178.829 176.600 0.027 0.000 0.979 84 E CA 1.731 58.155 56.400 0.040 0.000 0.807 84 E CB -0.436 29.276 29.700 0.019 0.000 0.761 84 E HN 0.635 nan 8.360 nan 0.000 0.454 85 E N -0.874 119.331 120.200 0.008 0.000 2.058 85 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 85 E C 1.141 177.596 176.600 -0.242 0.000 0.997 85 E CA 1.410 57.717 56.400 -0.154 0.000 0.801 85 E CB -0.164 29.379 29.700 -0.261 0.000 0.746 85 E HN 0.426 nan 8.360 nan 0.000 0.450 86 F N 0.069 120.052 119.950 0.055 0.000 2.695 86 F HA 0.266 4.790 4.527 -0.005 0.000 0.303 86 F C 0.277 176.114 175.800 0.062 0.000 1.091 86 F CA 0.004 58.042 58.000 0.063 0.000 1.300 86 F CB 0.513 39.556 39.000 0.071 0.000 1.071 86 F HN -0.161 nan 8.300 nan 0.000 0.578 87 K N 1.177 121.693 120.400 0.193 0.000 3.125 87 K HA -0.196 4.121 4.320 -0.005 0.000 0.268 87 K C -0.387 176.303 176.600 0.150 0.000 1.078 87 K CA 0.072 56.438 56.287 0.131 0.000 0.775 87 K CB -2.377 30.181 32.500 0.096 0.000 1.253 87 K HN 0.337 nan 8.250 nan 0.000 0.486 88 L N 1.336 122.666 121.223 0.179 0.000 2.514 88 L HA -0.016 4.321 4.340 -0.005 0.000 0.280 88 L C 1.834 178.760 176.870 0.093 0.000 1.223 88 L CA 0.366 55.315 54.840 0.182 0.000 0.864 88 L CB 0.118 42.289 42.059 0.185 0.000 1.118 88 L HN 0.296 nan 8.230 nan 0.000 0.494 89 K N 1.535 122.006 120.400 0.117 0.000 2.444 89 K HA 0.143 4.460 4.320 -0.005 0.000 0.193 89 K C 0.300 176.797 176.600 -0.173 0.000 1.024 89 K CA 0.124 56.425 56.287 0.023 0.000 1.077 89 K CB 0.582 33.141 32.500 0.100 0.000 0.833 89 K HN 0.658 nan 8.250 nan 0.000 0.517 90 Q N 0.298 119.865 119.800 -0.389 0.000 2.647 90 Q HA 0.248 4.585 4.340 -0.005 0.000 0.283 90 Q C -1.819 173.690 176.000 -0.819 0.000 0.943 90 Q CA -0.572 54.766 55.803 -0.775 0.000 0.813 90 Q CB 2.001 29.857 28.738 -1.471 0.000 1.477 90 Q HN 0.227 nan 8.270 nan 0.000 0.393 91 M N 3.149 122.403 119.600 -0.576 0.000 3.028 91 M HA 0.297 4.775 4.480 -0.005 0.000 0.296 91 M C -1.498 174.641 176.300 -0.268 0.000 1.314 91 M CA -0.409 54.696 55.300 -0.324 0.000 1.383 91 M CB 0.177 32.683 32.600 -0.157 0.000 1.128 91 M HN 0.440 nan 8.290 nan 0.000 0.544 92 W N 3.287 124.574 121.300 -0.021 0.000 2.148 92 W HA 0.134 4.791 4.660 -0.005 0.000 0.347 92 W C 0.481 176.979 176.519 -0.035 0.000 1.288 92 W CA -0.303 57.024 57.345 -0.030 0.000 1.252 92 W CB 0.123 29.559 29.460 -0.041 0.000 1.156 92 W HN 0.384 nan 8.180 nan 0.000 0.580 93 K N 1.297 121.816 120.400 0.200 0.000 2.230 93 K HA 0.147 4.465 4.320 -0.005 0.000 0.253 93 K C 0.526 177.166 176.600 0.067 0.000 1.008 93 K CA -0.563 55.779 56.287 0.091 0.000 0.910 93 K CB 0.413 32.949 32.500 0.061 0.000 0.994 93 K HN 0.406 nan 8.250 nan 0.000 0.495 94 S N 2.119 117.832 115.700 0.021 0.000 2.546 94 S HA 0.024 4.491 4.470 -0.005 0.000 0.290 94 S C -1.356 173.229 174.600 -0.026 0.000 1.290 94 S CA -1.299 56.896 58.200 -0.009 0.000 1.069 94 S CB 0.375 63.559 63.200 -0.027 0.000 0.846 94 S HN 0.395 nan 8.310 nan 0.000 0.495 95 P HA -0.172 nan 4.420 nan 0.000 0.214 95 P C 1.155 178.411 177.300 -0.073 0.000 1.163 95 P CA 1.386 64.444 63.100 -0.071 0.000 0.883 95 P CB -0.196 31.445 31.700 -0.098 0.000 0.788 96 N N 0.059 118.712 118.700 -0.079 0.000 2.069 96 N HA -0.167 4.570 4.740 -0.005 0.000 0.196 96 N C 2.124 177.591 175.510 -0.071 0.000 1.024 96 N CA 2.005 55.005 53.050 -0.083 0.000 0.869 96 N CB -0.952 37.482 38.487 -0.089 0.000 1.035 96 N HN 0.252 nan 8.380 nan 0.000 0.434 97 G N 0.836 109.600 108.800 -0.060 0.000 2.453 97 G HA2 -0.237 3.721 3.960 -0.005 0.000 0.215 97 G HA3 -0.237 3.721 3.960 -0.005 0.000 0.215 97 G C 1.578 176.450 174.900 -0.046 0.000 1.201 97 G CA 1.533 46.601 45.100 -0.052 0.000 0.784 97 G HN 0.257 nan 8.290 nan 0.000 0.545 98 T N 1.896 116.426 114.554 -0.040 0.000 2.699 98 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 98 T C 2.332 177.003 174.700 -0.049 0.000 1.036 98 T CA 1.142 63.219 62.100 -0.037 0.000 1.147 98 T CB -0.113 68.733 68.868 -0.036 0.000 0.862 98 T HN 0.097 nan 8.240 nan 0.000 0.446 99 I N 1.285 121.819 120.570 -0.060 0.000 2.142 99 I HA -0.109 4.058 4.170 -0.005 0.000 0.240 99 I C 2.569 178.655 176.117 -0.052 0.000 1.078 99 I CA 1.468 62.731 61.300 -0.063 0.000 1.343 99 I CB -1.074 36.883 38.000 -0.072 0.000 1.046 99 I HN 0.212 nan 8.210 nan 0.000 0.405 100 R N 0.713 121.181 120.500 -0.054 0.000 2.091 100 R HA -0.227 4.111 4.340 -0.005 0.000 0.238 100 R C 2.126 178.401 176.300 -0.043 0.000 1.136 100 R CA 1.952 58.021 56.100 -0.051 0.000 0.959 100 R CB -0.526 29.735 30.300 -0.064 0.000 0.856 100 R HN 0.404 nan 8.270 nan 0.000 0.437 101 N N 0.699 119.375 118.700 -0.040 0.000 2.061 101 N HA -0.176 4.562 4.740 -0.005 0.000 0.193 101 N C 1.453 176.949 175.510 -0.024 0.000 1.030 101 N CA 1.632 54.663 53.050 -0.031 0.000 0.856 101 N CB -0.068 38.404 38.487 -0.026 0.000 1.023 101 N HN 0.177 nan 8.380 nan 0.000 0.424 102 I N -0.609 119.946 120.570 -0.026 0.000 2.876 102 I HA -0.080 4.087 4.170 -0.005 0.000 0.264 102 I C 1.481 177.589 176.117 -0.016 0.000 1.204 102 I CA 0.475 61.762 61.300 -0.022 0.000 1.485 102 I CB 0.068 38.050 38.000 -0.031 0.000 1.103 102 I HN 0.197 nan 8.210 nan 0.000 0.446 103 L N -0.530 120.683 121.223 -0.018 0.000 2.388 103 L HA 0.357 4.694 4.340 -0.005 0.000 0.209 103 L C 1.450 178.321 176.870 0.002 0.000 1.061 103 L CA 0.496 55.332 54.840 -0.008 0.000 0.834 103 L CB -0.286 41.767 42.059 -0.011 0.000 1.029 103 L HN 0.386 nan 8.230 nan 0.000 0.473 104 G N -0.144 108.651 108.800 -0.009 0.000 2.539 104 G HA2 0.079 4.036 3.960 -0.005 0.000 0.256 104 G HA3 0.079 4.036 3.960 -0.005 0.000 0.256 104 G C 0.407 175.309 174.900 0.004 0.000 1.233 104 G CA -0.300 44.797 45.100 -0.006 0.000 0.936 104 G HN 0.991 nan 8.290 nan 0.000 0.571 105 G N -3.364 105.454 108.800 0.030 0.000 2.728 105 G HA2 0.457 4.414 3.960 -0.005 0.000 0.294 105 G HA3 0.457 4.414 3.960 -0.005 0.000 0.294 105 G C -0.215 174.706 174.900 0.035 0.000 1.342 105 G CA 0.492 45.630 45.100 0.064 0.000 0.866 105 G HN 2.338 nan 8.290 nan 0.000 0.534 106 T N -0.052 114.557 114.554 0.092 0.000 2.879 106 T HA 0.563 4.910 4.350 -0.005 0.000 0.290 106 T C 0.147 174.838 174.700 -0.015 0.000 0.993 106 T CA -0.350 61.742 62.100 -0.013 0.000 0.975 106 T CB 1.956 70.855 68.868 0.052 0.000 0.981 106 T HN 1.005 nan 8.240 nan 0.000 0.439 107 V N 3.981 123.798 119.914 -0.162 0.000 2.530 107 V HA 0.421 4.538 4.120 -0.005 0.000 0.282 107 V C -0.622 175.313 176.094 -0.266 0.000 1.048 107 V CA -0.182 62.055 62.300 -0.106 0.000 0.997 107 V CB 0.040 31.782 31.823 -0.135 0.000 0.987 107 V HN 0.771 nan 8.190 nan 0.000 0.477 108 F N 4.427 124.359 119.950 -0.030 0.000 2.493 108 F HA 0.611 5.134 4.527 -0.006 0.000 0.329 108 F C 0.584 176.345 175.800 -0.064 0.000 1.126 108 F CA -0.809 57.178 58.000 -0.022 0.000 0.937 108 F CB 1.544 40.555 39.000 0.019 0.000 1.146 108 F HN 0.367 nan 8.300 nan 0.000 0.442 109 R N 1.961 122.481 120.500 0.034 0.000 2.540 109 R HA 0.592 4.929 4.340 -0.005 0.000 0.287 109 R C -0.969 175.312 176.300 -0.031 0.000 0.980 109 R CA -0.929 55.148 56.100 -0.038 0.000 0.966 109 R CB 2.197 32.417 30.300 -0.133 0.000 1.106 109 R HN 0.653 nan 8.270 nan 0.000 0.480 110 E N 1.102 121.272 120.200 -0.051 0.000 2.292 110 E HA 0.474 4.821 4.350 -0.005 0.000 0.272 110 E C -1.571 174.959 176.600 -0.117 0.000 0.881 110 E CA -0.811 55.541 56.400 -0.081 0.000 0.754 110 E CB 2.138 31.820 29.700 -0.030 0.000 1.201 110 E HN 0.727 nan 8.360 nan 0.000 0.425 111 A N 5.074 127.805 122.820 -0.148 0.000 2.274 111 A HA 0.429 4.746 4.320 -0.005 0.000 0.309 111 A C -0.337 177.148 177.584 -0.165 0.000 1.226 111 A CA -0.670 51.281 52.037 -0.144 0.000 0.853 111 A CB 0.331 19.258 19.000 -0.122 0.000 1.146 111 A HN 0.522 nan 8.150 nan 0.000 0.518 112 I N 3.653 124.093 120.570 -0.217 0.000 2.452 112 I HA 0.147 4.314 4.170 -0.005 0.000 0.287 112 I C 0.110 176.139 176.117 -0.147 0.000 1.079 112 I CA 0.126 61.266 61.300 -0.267 0.000 1.387 112 I CB -0.132 37.536 38.000 -0.553 0.000 1.404 112 I HN 0.436 nan 8.210 nan 0.000 0.522 113 I N 6.660 127.179 120.570 -0.085 0.000 2.354 113 I HA 0.378 4.545 4.170 -0.005 0.000 0.292 113 I C -0.163 175.957 176.117 0.005 0.000 0.989 113 I CA -0.428 60.855 61.300 -0.028 0.000 1.188 113 I CB 1.418 39.410 38.000 -0.013 0.000 1.342 113 I HN 0.593 nan 8.210 nan 0.000 0.457 114 C N 3.041 122.352 119.300 0.019 0.000 2.707 114 C HA 0.450 4.907 4.460 -0.005 0.000 0.313 114 C C 1.272 176.287 174.990 0.042 0.000 1.209 114 C CA -1.121 57.922 59.018 0.040 0.000 1.635 114 C CB 1.450 29.222 27.740 0.052 0.000 2.206 114 C HN 0.794 nan 8.230 nan 0.000 0.485 115 K N 1.594 122.022 120.400 0.048 0.000 2.211 115 K HA -0.128 4.189 4.320 -0.005 0.000 0.204 115 K C 1.490 178.111 176.600 0.035 0.000 1.047 115 K CA 1.797 58.110 56.287 0.043 0.000 0.935 115 K CB -0.121 32.406 32.500 0.045 0.000 0.728 115 K HN 0.837 nan 8.250 nan 0.000 0.452 116 N N 0.214 118.935 118.700 0.035 0.000 2.276 116 N HA 0.031 4.768 4.740 -0.005 0.000 0.212 116 N C -0.631 174.889 175.510 0.017 0.000 1.127 116 N CA 0.030 53.095 53.050 0.025 0.000 0.834 116 N CB 0.208 38.711 38.487 0.026 0.000 1.014 116 N HN -0.023 nan 8.380 nan 0.000 0.491 117 I N 1.175 121.757 120.570 0.019 0.000 2.406 117 I HA 0.412 4.580 4.170 -0.005 0.000 0.290 117 I C -2.288 173.838 176.117 0.015 0.000 0.999 117 I CA -2.430 58.877 61.300 0.012 0.000 1.124 117 I CB 1.993 39.999 38.000 0.010 0.000 1.289 117 I HN -0.145 nan 8.210 nan 0.000 0.441 118 P HA 0.372 nan 4.420 nan 0.000 0.271 118 P C -0.940 176.373 177.300 0.021 0.000 1.218 118 P CA -0.415 62.687 63.100 0.004 0.000 0.780 118 P CB 0.624 32.320 31.700 -0.008 0.000 0.901 119 R N 1.100 121.611 120.500 0.018 0.000 2.960 119 R HA 0.468 4.805 4.340 -0.005 0.000 0.249 119 R C 0.755 177.039 176.300 -0.027 0.000 1.192 119 R CA -0.859 55.279 56.100 0.063 0.000 1.035 119 R CB -0.477 29.917 30.300 0.156 0.000 1.234 119 R HN 0.176 nan 8.270 nan 0.000 0.493 120 L N -0.002 121.208 121.223 -0.021 0.000 2.056 120 L HA 0.144 4.481 4.340 -0.005 0.000 0.207 120 L C -0.099 176.483 176.870 -0.480 0.000 1.078 120 L CA 1.615 56.346 54.840 -0.180 0.000 0.749 120 L CB 0.454 42.500 42.059 -0.022 0.000 0.901 120 L HN 0.307 nan 8.230 nan 0.000 0.433 121 V N -0.433 118.908 119.914 -0.954 0.000 2.409 121 V HA 0.204 4.321 4.120 -0.005 0.000 0.291 121 V C 1.182 176.966 176.094 -0.515 0.000 1.020 121 V CA -0.203 61.561 62.300 -0.893 0.000 0.848 121 V CB 1.406 32.327 31.823 -1.503 0.000 0.990 121 V HN 0.176 nan 8.190 nan 0.000 0.430 122 S N 3.544 119.074 115.700 -0.282 0.000 2.493 122 S HA -0.111 4.356 4.470 -0.005 0.000 0.243 122 S C 2.012 176.552 174.600 -0.099 0.000 0.991 122 S CA 1.322 59.439 58.200 -0.139 0.000 0.957 122 S CB -0.035 63.106 63.200 -0.097 0.000 0.756 122 S HN 1.016 nan 8.310 nan 0.000 0.521 123 G N 0.879 109.580 108.800 -0.165 0.000 2.394 123 G HA2 -0.129 3.829 3.960 -0.005 0.000 0.215 123 G HA3 -0.129 3.829 3.960 -0.005 0.000 0.215 123 G C 0.036 174.989 174.900 0.088 0.000 1.165 123 G CA -0.201 44.864 45.100 -0.059 0.000 0.784 123 G HN 0.427 nan 8.290 nan 0.000 0.535 124 W N 1.243 122.539 121.300 -0.007 0.000 2.715 124 W HA 0.313 4.969 4.660 -0.006 0.000 0.351 124 W C 0.707 177.205 176.519 -0.034 0.000 1.406 124 W CA -0.831 56.498 57.345 -0.026 0.000 1.354 124 W CB -0.200 29.236 29.460 -0.041 0.000 1.453 124 W HN -0.095 nan 8.180 nan 0.000 0.572 125 V N 2.095 122.116 119.914 0.179 0.000 2.908 125 V HA 0.040 4.157 4.120 -0.005 0.000 0.240 125 V C 0.743 176.856 176.094 0.031 0.000 1.117 125 V CA 0.839 63.195 62.300 0.094 0.000 1.133 125 V CB -0.222 31.650 31.823 0.082 0.000 0.857 125 V HN 0.054 nan 8.190 nan 0.000 0.478 126 K N 0.776 121.153 120.400 -0.039 0.000 2.138 126 K HA 0.494 4.811 4.320 -0.005 0.000 0.263 126 K C -2.780 173.592 176.600 -0.380 0.000 0.965 126 K CA -2.563 53.621 56.287 -0.173 0.000 0.868 126 K CB 1.388 33.767 32.500 -0.202 0.000 1.083 126 K HN 0.029 nan 8.250 nan 0.000 0.443 127 P HA 0.147 nan 4.420 nan 0.000 0.271 127 P C -0.733 176.115 177.300 -0.754 0.000 1.233 127 P CA 0.023 62.832 63.100 -0.485 0.000 0.789 127 P CB 0.449 31.970 31.700 -0.299 0.000 0.951 128 I N 1.764 121.899 120.570 -0.725 0.000 2.382 128 I HA 0.345 4.512 4.170 -0.005 0.000 0.286 128 I C -0.058 175.769 176.117 -0.483 0.000 1.002 128 I CA -0.499 60.276 61.300 -0.875 0.000 1.135 128 I CB 1.045 38.385 38.000 -1.100 0.000 1.288 128 I HN 0.090 nan 8.210 nan 0.000 0.448 129 I N 7.350 127.727 120.570 -0.322 0.000 2.291 129 I HA 0.341 4.508 4.170 -0.005 0.000 0.290 129 I C -0.221 175.947 176.117 0.085 0.000 1.050 129 I CA -0.239 61.037 61.300 -0.041 0.000 1.245 129 I CB 0.582 38.636 38.000 0.090 0.000 1.405 129 I HN 0.394 nan 8.210 nan 0.000 0.478 130 I N 5.727 126.305 120.570 0.012 0.000 2.321 130 I HA 0.398 4.565 4.170 -0.005 0.000 0.291 130 I C 0.710 176.808 176.117 -0.031 0.000 0.998 130 I CA -0.215 61.048 61.300 -0.061 0.000 1.227 130 I CB 1.431 39.274 38.000 -0.261 0.000 1.368 130 I HN 0.594 nan 8.210 nan 0.000 0.466 131 G N 4.390 113.142 108.800 -0.080 0.000 2.437 131 G HA2 0.423 4.380 3.960 -0.005 0.000 0.315 131 G HA3 0.423 4.380 3.960 -0.005 0.000 0.315 131 G C -1.007 173.755 174.900 -0.231 0.000 1.210 131 G CA -0.396 44.387 45.100 -0.528 0.000 0.943 131 G HN 0.508 nan 8.290 nan 0.000 0.471 132 H N 0.713 119.506 119.070 -0.461 0.000 2.604 132 H HA 0.250 4.803 4.556 -0.004 0.000 0.306 132 H C -0.041 174.958 175.328 -0.548 0.000 1.075 132 H CA -0.268 55.545 56.048 -0.391 0.000 1.357 132 H CB 0.814 30.384 29.762 -0.319 0.000 1.426 132 H HN 0.672 nan 8.280 nan 0.000 0.470 133 H N 2.603 121.223 119.070 -0.750 0.000 2.690 133 H HA 0.540 5.094 4.556 -0.004 0.000 0.314 133 H C -0.680 174.413 175.328 -0.391 0.000 1.069 133 H CA -0.167 55.357 56.048 -0.873 0.000 1.436 133 H CB 0.263 29.399 29.762 -1.044 0.000 1.462 133 H HN 0.756 nan 8.280 nan 0.000 0.511 141 A N 0.187 123.075 122.820 0.113 0.000 2.281 141 A HA 0.758 5.075 4.320 -0.005 0.000 0.329 141 A C -0.632 177.043 177.584 0.152 0.000 1.122 141 A CA -0.664 51.465 52.037 0.153 0.000 0.850 141 A CB 1.287 20.350 19.000 0.105 0.000 1.207 141 A HN 0.627 nan 8.150 nan 0.000 0.495 142 T N 2.419 117.082 114.554 0.181 0.000 2.728 142 T HA 0.447 4.794 4.350 -0.005 0.000 0.296 142 T C -0.787 174.070 174.700 0.261 0.000 0.940 142 T CA -0.208 62.014 62.100 0.203 0.000 1.013 142 T CB 0.007 68.991 68.868 0.194 0.000 0.912 142 T HN 0.688 nan 8.240 nan 0.000 0.484 143 D N 2.931 123.473 120.400 0.237 0.000 2.646 143 D HA 0.590 5.227 4.640 -0.005 0.000 0.245 143 D C -0.724 175.717 176.300 0.235 0.000 1.099 143 D CA -0.697 53.382 54.000 0.132 0.000 0.849 143 D CB 1.764 42.583 40.800 0.030 0.000 1.448 143 D HN 0.447 nan 8.370 nan 0.000 0.489 144 F N -0.939 119.017 119.950 0.011 0.000 2.693 144 F HA 0.518 5.042 4.527 -0.005 0.000 0.309 144 F C -1.051 174.743 175.800 -0.010 0.000 1.129 144 F CA -1.512 56.486 58.000 -0.002 0.000 0.948 144 F CB 0.931 39.925 39.000 -0.010 0.000 1.315 144 F HN 0.239 nan 8.300 nan 0.000 0.447 145 V N 0.243 120.235 119.914 0.130 0.000 2.509 145 V HA 0.719 4.837 4.120 -0.005 0.000 0.284 145 V C -0.502 175.630 176.094 0.064 0.000 1.047 145 V CA -0.837 61.481 62.300 0.030 0.000 0.952 145 V CB 1.091 32.934 31.823 0.033 0.000 0.988 145 V HN 0.780 nan 8.190 nan 0.000 0.469 146 V N 7.139 127.018 119.914 -0.059 0.000 2.372 146 V HA 0.225 4.342 4.120 -0.005 0.000 0.261 146 V C -1.088 174.959 176.094 -0.079 0.000 1.055 146 V CA -0.822 61.393 62.300 -0.141 0.000 0.930 146 V CB 0.471 32.002 31.823 -0.487 0.000 1.031 146 V HN 0.874 nan 8.190 nan 0.000 0.479 147 P HA -0.034 nan 4.420 nan 0.000 0.214 147 P C 0.805 178.098 177.300 -0.012 0.000 1.163 147 P CA 1.499 64.591 63.100 -0.012 0.000 0.889 147 P CB 0.261 31.956 31.700 -0.008 0.000 0.790 148 G N -3.241 105.542 108.800 -0.028 0.000 2.634 148 G HA2 0.445 4.402 3.960 -0.005 0.000 0.309 148 G HA3 0.445 4.402 3.960 -0.005 0.000 0.309 148 G C -3.145 171.753 174.900 -0.003 0.000 1.299 148 G CA -0.901 44.200 45.100 0.002 0.000 0.798 148 G HN -0.272 nan 8.290 nan 0.000 0.490 149 P HA 0.404 nan 4.420 nan 0.000 0.261 149 P C 0.419 177.737 177.300 0.031 0.000 1.173 149 P CA 1.206 64.352 63.100 0.077 0.000 0.760 149 P CB 0.996 32.738 31.700 0.070 0.000 0.783 150 G N 2.064 110.887 108.800 0.038 0.000 2.490 150 G HA2 0.494 4.452 3.960 -0.005 0.000 0.308 150 G HA3 0.494 4.452 3.960 -0.005 0.000 0.308 150 G C -1.824 173.102 174.900 0.042 0.000 1.286 150 G CA -0.863 44.242 45.100 0.007 0.000 0.825 150 G HN 0.328 nan 8.290 nan 0.000 0.479 151 K N 0.700 121.117 120.400 0.028 0.000 2.616 151 K HA 0.550 4.867 4.320 -0.005 0.000 0.241 151 K C -0.880 175.762 176.600 0.071 0.000 0.961 151 K CA -0.601 55.724 56.287 0.062 0.000 0.942 151 K CB 2.524 35.048 32.500 0.040 0.000 1.153 151 K HN 0.292 nan 8.250 nan 0.000 0.452 152 V N 2.724 122.711 119.914 0.122 0.000 2.546 152 V HA 0.254 4.371 4.120 -0.005 0.000 0.284 152 V C -0.329 175.870 176.094 0.175 0.000 1.050 152 V CA -0.354 62.033 62.300 0.144 0.000 0.981 152 V CB 0.713 32.639 31.823 0.173 0.000 0.990 152 V HN 0.812 nan 8.190 nan 0.000 0.474 153 E N 4.098 124.392 120.200 0.157 0.000 2.388 153 E HA 0.442 4.789 4.350 -0.005 0.000 0.289 153 E C -1.023 175.669 176.600 0.153 0.000 0.944 153 E CA -0.681 55.816 56.400 0.162 0.000 0.792 153 E CB 1.211 30.997 29.700 0.143 0.000 1.239 153 E HN 0.363 nan 8.360 nan 0.000 0.412 154 I N 2.223 122.889 120.570 0.161 0.000 2.575 154 I HA 0.517 4.684 4.170 -0.005 0.000 0.285 154 I C -0.457 175.756 176.117 0.161 0.000 1.085 154 I CA 0.718 62.097 61.300 0.132 0.000 1.403 154 I CB 1.169 39.216 38.000 0.078 0.000 1.409 154 I HN 0.769 nan 8.210 nan 0.000 0.557 155 T N 7.054 121.694 114.554 0.144 0.000 3.032 155 T HA 0.375 4.722 4.350 -0.005 0.000 0.312 155 T C -1.449 173.362 174.700 0.186 0.000 1.078 155 T CA -0.499 61.708 62.100 0.178 0.000 1.028 155 T CB 0.762 69.705 68.868 0.126 0.000 1.091 155 T HN 0.468 nan 8.240 nan 0.000 0.457 156 Y N 2.954 123.301 120.300 0.078 0.000 2.393 156 Y HA 0.691 5.238 4.550 -0.004 0.000 0.341 156 Y C -0.812 175.118 175.900 0.051 0.000 0.988 156 Y CA -0.468 57.663 58.100 0.050 0.000 1.078 156 Y CB 2.132 40.621 38.460 0.048 0.000 1.203 156 Y HN 0.687 nan 8.280 nan 0.000 0.453 157 T N 7.980 122.147 114.554 -0.645 0.000 2.965 157 T HA 0.313 4.660 4.350 -0.005 0.000 0.306 157 T C -2.899 171.348 174.700 -0.754 0.000 0.991 157 T CA -1.304 60.416 62.100 -0.634 0.000 1.001 157 T CB 1.185 69.900 68.868 -0.255 0.000 0.984 157 T HN 0.463 nan 8.240 nan 0.000 0.446 158 P HA 0.139 nan 4.420 nan 0.000 0.268 158 P C 0.005 177.203 177.300 -0.170 0.000 1.205 158 P CA -0.220 62.689 63.100 -0.318 0.000 0.771 158 P CB 0.723 32.346 31.700 -0.128 0.000 0.858 159 S N 1.994 117.641 115.700 -0.087 0.000 4.069 159 S HA 0.109 4.577 4.470 -0.005 0.000 0.192 159 S C -0.018 174.558 174.600 -0.040 0.000 1.441 159 S CA -0.430 57.733 58.200 -0.061 0.000 0.994 159 S CB -1.377 61.800 63.200 -0.039 0.000 1.456 159 S HN 0.523 nan 8.310 nan 0.000 0.458 160 D N 0.378 120.751 120.400 -0.046 0.000 3.719 160 D HA 0.025 4.662 4.640 -0.005 0.000 0.292 160 D C 0.611 176.892 176.300 -0.031 0.000 1.511 160 D CA -0.558 53.425 54.000 -0.028 0.000 0.760 160 D CB -0.807 39.985 40.800 -0.013 0.000 1.333 160 D HN 0.405 nan 8.370 nan 0.000 0.684 161 G N 2.039 110.813 108.800 -0.044 0.000 2.196 161 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.260 161 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.260 161 G C 0.751 175.633 174.900 -0.030 0.000 0.790 161 G CA 1.411 46.486 45.100 -0.042 0.000 1.061 161 G HN 0.608 nan 8.290 nan 0.000 0.430 162 T N -3.269 111.266 114.554 -0.031 0.000 3.296 162 T HA 0.583 4.930 4.350 -0.005 0.000 0.285 162 T C 0.089 174.785 174.700 -0.007 0.000 1.014 162 T CA -0.102 61.991 62.100 -0.012 0.000 0.920 162 T CB 0.693 69.562 68.868 0.001 0.000 1.143 162 T HN 0.585 nan 8.240 nan 0.000 0.522 163 Q N 0.252 120.035 119.800 -0.027 0.000 2.896 163 Q HA 0.244 4.581 4.340 -0.005 0.000 0.241 163 Q C -2.133 173.836 176.000 -0.051 0.000 0.999 163 Q CA -0.589 55.205 55.803 -0.016 0.000 0.912 163 Q CB 1.587 30.336 28.738 0.019 0.000 2.012 163 Q HN 0.213 nan 8.270 nan 0.000 0.489 164 K N 2.249 122.642 120.400 -0.013 0.000 2.668 164 K HA 0.476 4.793 4.320 -0.005 0.000 0.246 164 K C -1.595 175.039 176.600 0.057 0.000 0.976 164 K CA -0.315 55.966 56.287 -0.009 0.000 0.902 164 K CB 1.698 34.190 32.500 -0.014 0.000 1.172 164 K HN 0.350 nan 8.250 nan 0.000 0.452 165 V N 3.246 123.240 119.914 0.133 0.000 2.334 165 V HA 0.331 4.448 4.120 -0.005 0.000 0.281 165 V C -0.078 176.199 176.094 0.306 0.000 1.016 165 V CA -0.647 61.786 62.300 0.223 0.000 0.832 165 V CB 1.476 33.512 31.823 0.357 0.000 0.999 165 V HN 0.685 nan 8.190 nan 0.000 0.439 166 T N 4.626 119.306 114.554 0.210 0.000 2.902 166 T HA 0.754 5.101 4.350 -0.005 0.000 0.283 166 T C -1.029 173.844 174.700 0.287 0.000 1.009 166 T CA -0.262 61.991 62.100 0.256 0.000 1.051 166 T CB 1.252 70.198 68.868 0.129 0.000 0.999 166 T HN 0.437 nan 8.240 nan 0.000 0.474 167 Y N 0.235 120.583 120.300 0.080 0.000 2.605 167 Y HA 0.527 5.074 4.550 -0.006 0.000 0.343 167 Y C -0.502 175.446 175.900 0.080 0.000 1.036 167 Y CA -1.752 56.393 58.100 0.075 0.000 1.065 167 Y CB 1.117 39.624 38.460 0.079 0.000 1.288 167 Y HN 0.283 nan 8.280 nan 0.000 0.481 168 L N 2.940 124.307 121.223 0.240 0.000 2.257 168 L HA 0.222 4.560 4.340 -0.005 0.000 0.290 168 L C 1.091 178.085 176.870 0.206 0.000 1.044 168 L CA -0.278 54.674 54.840 0.187 0.000 0.810 168 L CB 1.317 43.451 42.059 0.126 0.000 1.193 168 L HN 0.800 nan 8.230 nan 0.000 0.425 169 V N 1.670 121.709 119.914 0.208 0.000 2.379 169 V HA -0.003 4.114 4.120 -0.005 0.000 0.245 169 V C 0.530 176.788 176.094 0.272 0.000 1.044 169 V CA 0.865 63.288 62.300 0.204 0.000 1.036 169 V CB -0.693 31.248 31.823 0.195 0.000 0.664 169 V HN 0.979 nan 8.190 nan 0.000 0.453 170 H N -0.588 118.586 119.070 0.173 0.000 2.906 170 H HA 0.228 4.781 4.556 -0.005 0.000 0.265 170 H C -1.100 174.395 175.328 0.277 0.000 1.278 170 H CA -0.248 55.881 56.048 0.134 0.000 1.549 170 H CB 0.326 30.066 29.762 -0.036 0.000 1.908 170 H HN 0.406 nan 8.280 nan 0.000 0.494 171 N N 4.144 122.522 118.700 -0.537 0.000 2.425 171 N HA 0.255 4.992 4.740 -0.005 0.000 0.268 171 N C -1.108 174.179 175.510 -0.373 0.000 0.991 171 N CA -0.414 52.502 53.050 -0.223 0.000 0.931 171 N CB 0.610 39.012 38.487 -0.141 0.000 1.130 171 N HN 0.125 nan 8.380 nan 0.000 0.493 172 F N 2.359 122.198 119.950 -0.185 0.000 2.424 172 F HA 0.264 4.788 4.527 -0.005 0.000 0.356 172 F C 1.406 177.199 175.800 -0.012 0.000 1.110 172 F CA -0.606 57.394 58.000 -0.000 0.000 1.161 172 F CB 1.406 40.454 39.000 0.079 0.000 1.115 172 F HN 0.624 nan 8.300 nan 0.000 0.507 173 E N 1.039 121.322 120.200 0.139 0.000 2.332 173 E HA -0.004 4.343 4.350 -0.005 0.000 0.202 173 E C 1.531 178.185 176.600 0.091 0.000 0.877 173 E CA 0.091 56.543 56.400 0.087 0.000 0.979 173 E CB 0.282 30.008 29.700 0.043 0.000 0.969 173 E HN 0.538 nan 8.360 nan 0.000 0.495 174 E N 0.627 120.886 120.200 0.098 0.000 2.208 174 E HA 0.007 4.354 4.350 -0.005 0.000 0.193 174 E C 0.932 177.605 176.600 0.122 0.000 0.988 174 E CA 0.893 57.345 56.400 0.086 0.000 0.828 174 E CB 0.238 29.975 29.700 0.061 0.000 0.763 174 E HN 0.251 nan 8.360 nan 0.000 0.478 175 G N -0.003 108.922 108.800 0.209 0.000 2.828 175 G HA2 0.011 3.968 3.960 -0.005 0.000 0.463 175 G HA3 0.011 3.968 3.960 -0.005 0.000 0.463 175 G C 0.380 175.423 174.900 0.238 0.000 1.394 175 G CA -0.231 45.017 45.100 0.246 0.000 0.862 175 G HN 0.701 nan 8.290 nan 0.000 0.540 176 G N -1.589 107.314 108.800 0.172 0.000 2.741 176 G HA2 0.465 4.422 3.960 -0.005 0.000 0.222 176 G HA3 0.465 4.422 3.960 -0.005 0.000 0.222 176 G C 1.152 176.190 174.900 0.231 0.000 1.364 176 G CA 1.060 46.241 45.100 0.135 0.000 0.866 176 G HN 3.330 nan 8.290 nan 0.000 0.555 177 G N -2.993 105.907 108.800 0.167 0.000 2.549 177 G HA2 0.477 4.434 3.960 -0.005 0.000 0.404 177 G HA3 0.477 4.434 3.960 -0.005 0.000 0.404 177 G C -0.268 174.696 174.900 0.105 0.000 1.292 177 G CA 0.650 45.892 45.100 0.235 0.000 0.935 177 G HN 2.272 nan 8.290 nan 0.000 0.512 178 V N -0.448 119.534 119.914 0.113 0.000 3.159 178 V HA 1.056 5.174 4.120 -0.005 0.000 0.308 178 V C -0.076 175.955 176.094 -0.105 0.000 1.190 178 V CA 0.609 62.871 62.300 -0.063 0.000 1.037 178 V CB 1.906 33.695 31.823 -0.057 0.000 1.060 178 V HN 2.872 nan 8.190 nan 0.000 0.437 179 A N 4.496 127.076 122.820 -0.400 0.000 2.605 179 A HA 0.957 5.274 4.320 -0.005 0.000 0.294 179 A C -1.213 175.962 177.584 -0.682 0.000 1.062 179 A CA -0.098 51.683 52.037 -0.426 0.000 0.682 179 A CB 1.922 20.721 19.000 -0.334 0.000 1.278 179 A HN 1.899 nan 8.150 nan 0.000 0.410 180 M N 0.389 119.814 119.600 -0.291 0.000 2.365 180 M HA 0.731 5.208 4.480 -0.005 0.000 0.288 180 M C -0.365 175.960 176.300 0.042 0.000 1.152 180 M CA -0.076 55.159 55.300 -0.109 0.000 0.948 180 M CB 1.706 34.264 32.600 -0.070 0.000 1.729 180 M HN 1.381 nan 8.290 nan 0.000 0.487 181 G N 3.913 112.801 108.800 0.147 0.000 2.420 181 G HA2 0.886 4.843 3.960 -0.005 0.000 0.331 181 G HA3 0.886 4.843 3.960 -0.005 0.000 0.331 181 G C -0.938 174.061 174.900 0.165 0.000 1.168 181 G CA -1.119 44.066 45.100 0.141 0.000 0.936 181 G HN 1.043 nan 8.290 nan 0.000 0.479 182 M N 1.551 121.254 119.600 0.170 0.000 2.182 182 M HA 0.390 4.867 4.480 -0.005 0.000 0.266 182 M C -1.076 175.413 176.300 0.315 0.000 0.989 182 M CA -1.073 54.370 55.300 0.239 0.000 1.003 182 M CB 1.408 34.087 32.600 0.132 0.000 1.812 182 M HN 0.678 nan 8.290 nan 0.000 0.472 183 Y N 0.472 120.848 120.300 0.127 0.000 2.281 183 Y HA 0.610 5.157 4.550 -0.005 0.000 0.337 183 Y C -0.810 175.184 175.900 0.157 0.000 1.304 183 Y CA -0.529 57.649 58.100 0.130 0.000 1.465 183 Y CB 0.756 39.261 38.460 0.075 0.000 1.350 183 Y HN 0.879 nan 8.280 nan 0.000 0.575 184 N N 1.551 120.281 118.700 0.050 0.000 2.500 184 N HA 0.047 4.784 4.740 -0.005 0.000 0.291 184 N C -1.479 173.983 175.510 -0.081 0.000 1.092 184 N CA -0.649 52.334 53.050 -0.112 0.000 0.890 184 N CB 1.091 39.542 38.487 -0.061 0.000 1.466 184 N HN 0.635 nan 8.380 nan 0.000 0.507 185 Q N 1.690 121.447 119.800 -0.071 0.000 2.330 185 Q HA -0.026 4.311 4.340 -0.005 0.000 0.279 185 Q C 0.150 176.114 176.000 -0.061 0.000 1.024 185 Q CA 0.644 56.454 55.803 0.010 0.000 0.900 185 Q CB 1.175 29.942 28.738 0.049 0.000 1.221 185 Q HN 0.660 nan 8.270 nan 0.000 0.396 186 D N 2.279 122.642 120.400 -0.061 0.000 2.133 186 D HA -0.197 4.440 4.640 -0.005 0.000 0.195 186 D C 1.517 177.764 176.300 -0.088 0.000 0.997 186 D CA 1.462 55.399 54.000 -0.105 0.000 0.840 186 D CB 0.261 41.016 40.800 -0.075 0.000 0.947 186 D HN 0.396 nan 8.370 nan 0.000 0.452 187 K N 0.245 120.621 120.400 -0.041 0.000 2.044 187 K HA -0.116 4.201 4.320 -0.005 0.000 0.210 187 K C 2.002 178.592 176.600 -0.016 0.000 1.049 187 K CA 1.443 57.715 56.287 -0.026 0.000 0.927 187 K CB -0.409 32.094 32.500 0.005 0.000 0.713 187 K HN -0.065 nan 8.250 nan 0.000 0.443 188 S N 0.139 115.844 115.700 0.009 0.000 2.383 188 S HA -0.081 4.386 4.470 -0.005 0.000 0.229 188 S C 1.835 176.517 174.600 0.136 0.000 1.030 188 S CA 1.339 59.594 58.200 0.091 0.000 1.002 188 S CB -0.286 62.994 63.200 0.133 0.000 0.829 188 S HN 0.273 nan 8.310 nan 0.000 0.467 189 I N 1.731 122.274 120.570 -0.045 0.000 2.163 189 I HA -0.244 3.923 4.170 -0.005 0.000 0.240 189 I C 2.608 178.678 176.117 -0.077 0.000 1.081 189 I CA 1.500 62.721 61.300 -0.132 0.000 1.353 189 I CB -0.526 37.200 38.000 -0.456 0.000 1.054 189 I HN 0.450 nan 8.210 nan 0.000 0.407 190 E N 0.886 120.993 120.200 -0.154 0.000 2.070 190 E HA -0.280 4.067 4.350 -0.005 0.000 0.197 190 E C 1.561 177.952 176.600 -0.347 0.000 1.004 190 E CA 1.736 57.967 56.400 -0.282 0.000 0.805 190 E CB -0.493 29.049 29.700 -0.263 0.000 0.744 190 E HN 0.442 nan 8.360 nan 0.000 0.451 191 D N 0.817 121.135 120.400 -0.138 0.000 2.106 191 D HA -0.195 4.442 4.640 -0.005 0.000 0.191 191 D C 1.669 178.060 176.300 0.151 0.000 0.997 191 D CA 1.112 55.116 54.000 0.006 0.000 0.834 191 D CB -0.707 40.143 40.800 0.083 0.000 0.956 191 D HN 0.250 nan 8.370 nan 0.000 0.448 192 F N 1.343 121.312 119.950 0.032 0.000 2.065 192 F HA -0.315 4.211 4.527 -0.002 0.000 0.298 192 F C 2.254 178.018 175.800 -0.059 0.000 1.112 192 F CA 1.440 59.517 58.000 0.130 0.000 1.212 192 F CB 0.031 39.239 39.000 0.348 0.000 0.975 192 F HN -0.025 nan 8.300 nan 0.000 0.476 193 A N 0.659 123.196 122.820 -0.472 0.000 1.852 193 A HA -0.315 4.002 4.320 -0.005 0.000 0.217 193 A C 1.865 179.292 177.584 -0.262 0.000 1.215 193 A CA 2.182 53.577 52.037 -1.070 0.000 0.641 193 A CB -1.579 16.852 19.000 -0.950 0.000 0.838 193 A HN 0.597 nan 8.150 nan 0.000 0.450 194 H N 0.183 119.187 119.070 -0.110 0.000 2.296 194 H HA -0.142 4.410 4.556 -0.006 0.000 0.291 194 H C 2.610 177.958 175.328 0.032 0.000 1.074 194 H CA 1.733 57.762 56.048 -0.032 0.000 1.176 194 H CB -1.128 28.704 29.762 0.117 0.000 1.357 194 H HN 0.496 nan 8.280 nan 0.000 0.520 195 S N 0.257 116.134 115.700 0.296 0.000 2.406 195 S HA -0.222 4.246 4.470 -0.005 0.000 0.242 195 S C 1.775 176.540 174.600 0.274 0.000 1.079 195 S CA 1.912 60.295 58.200 0.304 0.000 1.133 195 S CB -0.633 62.818 63.200 0.417 0.000 1.005 195 S HN 0.637 nan 8.310 nan 0.000 0.443 196 S N -0.433 115.435 115.700 0.280 0.000 2.699 196 S HA 0.471 4.938 4.470 -0.005 0.000 0.251 196 S C 0.319 174.771 174.600 -0.247 0.000 1.179 196 S CA -0.470 57.851 58.200 0.201 0.000 1.200 196 S CB -0.590 62.800 63.200 0.317 0.000 0.848 196 S HN 0.487 nan 8.310 nan 0.000 0.472 197 F N -0.948 118.959 119.950 -0.072 0.000 2.637 197 F HA 0.225 4.748 4.527 -0.007 0.000 0.342 197 F C 2.215 178.028 175.800 0.021 0.000 0.822 197 F CA -0.455 57.471 58.000 -0.124 0.000 1.046 197 F CB 0.159 38.690 39.000 -0.782 0.000 0.921 197 F HN 0.188 nan 8.300 nan 0.000 0.649 198 Q N 0.644 120.557 119.800 0.188 0.000 2.002 198 Q HA -0.254 4.083 4.340 -0.005 0.000 0.204 198 Q C 2.104 178.142 176.000 0.063 0.000 0.988 198 Q CA 2.527 58.443 55.803 0.189 0.000 0.843 198 Q CB -0.193 28.643 28.738 0.163 0.000 0.908 198 Q HN 0.360 nan 8.270 nan 0.000 0.420 199 M N -0.463 119.100 119.600 -0.061 0.000 2.213 199 M HA -0.105 4.372 4.480 -0.005 0.000 0.263 199 M C 1.730 177.966 176.300 -0.107 0.000 1.062 199 M CA 1.811 56.976 55.300 -0.225 0.000 1.105 199 M CB -0.232 31.935 32.600 -0.721 0.000 1.385 199 M HN 0.235 nan 8.290 nan 0.000 0.417 200 A N -0.331 122.494 122.820 0.008 0.000 2.019 200 A HA -0.061 4.256 4.320 -0.005 0.000 0.219 200 A C 2.025 179.547 177.584 -0.102 0.000 1.164 200 A CA 1.540 53.608 52.037 0.051 0.000 0.644 200 A CB -0.832 18.317 19.000 0.249 0.000 0.805 200 A HN 0.601 nan 8.150 nan 0.000 0.449 201 L N -1.676 119.497 121.223 -0.082 0.000 2.253 201 L HA 0.003 4.340 4.340 -0.005 0.000 0.205 201 L C 2.637 179.429 176.870 -0.129 0.000 1.078 201 L CA 0.819 55.577 54.840 -0.138 0.000 0.805 201 L CB -0.374 41.663 42.059 -0.038 0.000 0.963 201 L HN 0.223 nan 8.230 nan 0.000 0.459 202 S N -0.087 115.562 115.700 -0.084 0.000 2.420 202 S HA -0.132 4.335 4.470 -0.005 0.000 0.237 202 S C 1.744 176.246 174.600 -0.164 0.000 1.023 202 S CA 1.336 59.484 58.200 -0.088 0.000 0.991 202 S CB -0.038 63.131 63.200 -0.052 0.000 0.792 202 S HN 0.247 nan 8.310 nan 0.000 0.488 203 K N -0.311 119.951 120.400 -0.230 0.000 2.373 203 K HA 0.245 4.562 4.320 -0.005 0.000 0.200 203 K C 0.958 177.082 176.600 -0.794 0.000 1.054 203 K CA 0.508 56.522 56.287 -0.456 0.000 1.065 203 K CB 0.447 32.788 32.500 -0.266 0.000 0.886 203 K HN 0.342 nan 8.250 nan 0.000 0.546 204 G N 1.956 110.469 108.800 -0.479 0.000 2.314 204 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.292 204 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.292 204 G C -0.309 174.304 174.900 -0.479 0.000 1.059 204 G CA 0.302 45.127 45.100 -0.458 0.000 0.982 204 G HN 0.099 nan 8.290 nan 0.000 0.505 205 W N -0.852 120.368 121.300 -0.132 0.000 3.164 205 W HA 0.617 5.273 4.660 -0.007 0.000 0.325 205 W C -2.045 174.352 176.519 -0.204 0.000 1.228 205 W CA -1.869 55.400 57.345 -0.125 0.000 1.024 205 W CB 0.647 30.079 29.460 -0.046 0.000 1.534 205 W HN 0.098 nan 8.180 nan 0.000 0.614 206 P HA 0.419 nan 4.420 nan 0.000 0.285 206 P C -1.234 176.190 177.300 0.206 0.000 1.269 206 P CA -0.339 62.620 63.100 -0.234 0.000 0.844 206 P CB 2.033 33.176 31.700 -0.929 0.000 1.094 207 L N 2.164 123.550 121.223 0.271 0.000 2.341 207 L HA 0.515 4.852 4.340 -0.005 0.000 0.278 207 L C -1.275 175.786 176.870 0.318 0.000 1.005 207 L CA -0.823 54.256 54.840 0.399 0.000 0.818 207 L CB 0.908 43.179 42.059 0.354 0.000 1.259 207 L HN 0.291 nan 8.230 nan 0.000 0.418 208 Y N 4.801 125.218 120.300 0.195 0.000 2.373 208 Y HA 0.451 5.001 4.550 -0.001 0.000 0.336 208 Y C -0.662 175.299 175.900 0.101 0.000 0.979 208 Y CA -0.760 57.376 58.100 0.059 0.000 1.080 208 Y CB 2.083 40.446 38.460 -0.163 0.000 1.190 208 Y HN 0.374 nan 8.280 nan 0.000 0.446 209 L N 4.503 125.806 121.223 0.134 0.000 2.287 209 L HA 0.734 5.071 4.340 -0.005 0.000 0.287 209 L C -0.216 176.640 176.870 -0.023 0.000 1.022 209 L CA -0.348 54.500 54.840 0.012 0.000 0.814 209 L CB 0.970 42.847 42.059 -0.303 0.000 1.217 209 L HN 0.562 nan 8.230 nan 0.000 0.420 210 S N 2.985 118.740 115.700 0.092 0.000 2.578 210 S HA 0.885 5.352 4.470 -0.005 0.000 0.283 210 S C -0.052 174.571 174.600 0.038 0.000 1.195 210 S CA -0.342 57.888 58.200 0.050 0.000 1.050 210 S CB 1.764 65.098 63.200 0.224 0.000 1.012 210 S HN 0.895 nan 8.310 nan 0.000 0.511 211 T N 0.131 114.700 114.554 0.024 0.000 2.711 211 T HA 0.471 4.818 4.350 -0.005 0.000 0.302 211 T C -1.546 173.181 174.700 0.044 0.000 1.373 211 T CA -0.731 61.384 62.100 0.025 0.000 1.000 211 T CB 1.462 70.374 68.868 0.075 0.000 1.483 211 T HN 0.705 nan 8.240 nan 0.000 0.499 212 K N 1.423 121.850 120.400 0.045 0.000 3.205 212 K HA 0.358 4.675 4.320 -0.005 0.000 0.202 212 K C 1.062 177.700 176.600 0.064 0.000 1.160 212 K CA -0.141 56.174 56.287 0.047 0.000 0.995 212 K CB -0.323 32.193 32.500 0.026 0.000 1.041 212 K HN 0.530 nan 8.250 nan 0.000 0.507 213 N N 0.022 118.775 118.700 0.088 0.000 2.122 213 N HA -0.303 4.434 4.740 -0.005 0.000 0.199 213 N C 1.456 177.003 175.510 0.062 0.000 1.007 213 N CA 2.946 56.044 53.050 0.081 0.000 0.892 213 N CB 0.026 38.565 38.487 0.087 0.000 1.050 213 N HN 0.448 nan 8.380 nan 0.000 0.468 214 T N -1.233 113.352 114.554 0.053 0.000 2.699 214 T HA -0.178 4.169 4.350 -0.005 0.000 0.268 214 T C 1.731 176.453 174.700 0.036 0.000 1.036 214 T CA 1.405 63.528 62.100 0.039 0.000 1.147 214 T CB -0.435 68.451 68.868 0.029 0.000 0.862 214 T HN 0.092 nan 8.240 nan 0.000 0.446 215 I N 0.207 120.799 120.570 0.036 0.000 2.296 215 I HA 0.198 4.365 4.170 -0.005 0.000 0.242 215 I C 0.859 177.001 176.117 0.042 0.000 1.087 215 I CA 0.579 61.897 61.300 0.030 0.000 1.393 215 I CB -0.261 37.749 38.000 0.016 0.000 1.093 215 I HN 0.169 nan 8.210 nan 0.000 0.421 216 L N 1.295 122.555 121.223 0.062 0.000 2.956 216 L HA 0.259 4.596 4.340 -0.005 0.000 0.232 216 L C 1.448 178.390 176.870 0.119 0.000 1.291 216 L CA 0.055 54.953 54.840 0.097 0.000 1.122 216 L CB -0.536 41.598 42.059 0.125 0.000 1.461 216 L HN 0.103 nan 8.230 nan 0.000 0.470 217 K N -0.137 120.314 120.400 0.085 0.000 2.189 217 K HA -0.230 4.087 4.320 -0.005 0.000 0.207 217 K C 1.382 178.028 176.600 0.076 0.000 1.046 217 K CA 1.550 57.879 56.287 0.071 0.000 0.928 217 K CB 0.259 32.792 32.500 0.056 0.000 0.720 217 K HN 0.412 nan 8.250 nan 0.000 0.458 218 K N -1.348 119.112 120.400 0.101 0.000 2.276 218 K HA -0.019 4.298 4.320 -0.005 0.000 0.198 218 K C 1.797 178.464 176.600 0.112 0.000 1.052 218 K CA 0.364 56.705 56.287 0.089 0.000 0.984 218 K CB 0.040 32.592 32.500 0.086 0.000 0.836 218 K HN 0.078 nan 8.250 nan 0.000 0.490 219 Y N 2.628 122.954 120.300 0.043 0.000 2.144 219 Y HA -0.161 4.386 4.550 -0.005 0.000 0.279 219 Y C 1.788 177.770 175.900 0.137 0.000 1.099 219 Y CA 1.652 59.795 58.100 0.073 0.000 1.087 219 Y CB -0.073 38.431 38.460 0.074 0.000 1.007 219 Y HN -0.010 nan 8.280 nan 0.000 0.482 220 D N -0.449 120.163 120.400 0.353 0.000 2.190 220 D HA -0.163 4.474 4.640 -0.005 0.000 0.200 220 D C 2.250 178.650 176.300 0.166 0.000 0.992 220 D CA 1.367 55.529 54.000 0.270 0.000 0.854 220 D CB -0.914 39.991 40.800 0.175 0.000 0.936 220 D HN 0.564 nan 8.370 nan 0.000 0.462 221 G N 0.316 109.177 108.800 0.102 0.000 2.450 221 G HA2 -0.323 3.635 3.960 -0.005 0.000 0.220 221 G HA3 -0.323 3.635 3.960 -0.005 0.000 0.220 221 G C 1.831 176.737 174.900 0.010 0.000 1.130 221 G CA 0.592 45.713 45.100 0.035 0.000 0.760 221 G HN 0.174 nan 8.290 nan 0.000 0.557 222 R N -0.447 120.046 120.500 -0.011 0.000 2.119 222 R HA 0.197 4.534 4.340 -0.005 0.000 0.222 222 R C 2.061 178.314 176.300 -0.079 0.000 1.088 222 R CA 0.587 56.634 56.100 -0.088 0.000 0.984 222 R CB -0.646 29.530 30.300 -0.206 0.000 0.884 222 R HN 0.389 nan 8.270 nan 0.000 0.447 223 F N 0.531 120.440 119.950 -0.070 0.000 2.186 223 F HA -0.081 4.442 4.527 -0.007 0.000 0.299 223 F C 2.294 178.069 175.800 -0.042 0.000 1.090 223 F CA 1.461 59.437 58.000 -0.039 0.000 1.307 223 F CB -0.033 38.913 39.000 -0.090 0.000 1.019 223 F HN 0.010 nan 8.300 nan 0.000 0.489 224 K N 0.245 120.694 120.400 0.083 0.000 2.031 224 K HA -0.162 4.155 4.320 -0.005 0.000 0.205 224 K C 1.647 178.288 176.600 0.068 0.000 1.049 224 K CA 1.719 57.979 56.287 -0.045 0.000 0.939 224 K CB -0.208 32.117 32.500 -0.292 0.000 0.717 224 K HN 0.119 nan 8.250 nan 0.000 0.438 225 D N 0.954 121.381 120.400 0.044 0.000 2.117 225 D HA -0.150 4.487 4.640 -0.005 0.000 0.197 225 D C 1.950 178.314 176.300 0.106 0.000 0.987 225 D CA 0.909 54.943 54.000 0.057 0.000 0.829 225 D CB -0.008 40.801 40.800 0.014 0.000 0.961 225 D HN 0.203 nan 8.370 nan 0.000 0.460 226 I N 0.266 120.898 120.570 0.103 0.000 2.353 226 I HA -0.178 3.989 4.170 -0.005 0.000 0.248 226 I C 2.223 178.431 176.117 0.152 0.000 1.119 226 I CA 0.584 61.932 61.300 0.080 0.000 1.417 226 I CB -0.850 37.141 38.000 -0.015 0.000 1.078 226 I HN -0.101 nan 8.210 nan 0.000 0.421 227 F N 1.514 121.493 119.950 0.048 0.000 2.126 227 F HA -0.245 4.278 4.527 -0.007 0.000 0.299 227 F C 2.780 178.708 175.800 0.214 0.000 1.096 227 F CA 1.534 59.603 58.000 0.114 0.000 1.255 227 F CB -0.550 38.482 39.000 0.054 0.000 0.997 227 F HN 0.132 nan 8.300 nan 0.000 0.479 228 Q N 0.260 120.321 119.800 0.436 0.000 2.084 228 Q HA -0.208 4.129 4.340 -0.005 0.000 0.202 228 Q C 2.205 178.344 176.000 0.231 0.000 0.978 228 Q CA 1.701 57.740 55.803 0.392 0.000 0.844 228 Q CB -0.437 28.463 28.738 0.271 0.000 0.898 228 Q HN 0.534 nan 8.270 nan 0.000 0.426 229 E N -0.103 120.181 120.200 0.139 0.000 2.051 229 E HA -0.145 4.202 4.350 -0.005 0.000 0.192 229 E C 1.967 178.596 176.600 0.047 0.000 0.991 229 E CA 0.649 57.091 56.400 0.070 0.000 0.799 229 E CB 0.036 29.762 29.700 0.043 0.000 0.748 229 E HN 0.199 nan 8.360 nan 0.000 0.449 230 I N 0.334 120.927 120.570 0.039 0.000 2.315 230 I HA -0.225 3.942 4.170 -0.005 0.000 0.248 230 I C 2.193 178.277 176.117 -0.054 0.000 1.117 230 I CA 1.178 62.495 61.300 0.029 0.000 1.404 230 I CB -0.864 37.140 38.000 0.006 0.000 1.071 230 I HN 0.196 nan 8.210 nan 0.000 0.419 231 Y N 2.058 122.139 120.300 -0.364 0.000 2.274 231 Y HA -0.242 4.302 4.550 -0.010 0.000 0.290 231 Y C 1.899 177.702 175.900 -0.162 0.000 1.145 231 Y CA 1.714 59.527 58.100 -0.478 0.000 1.203 231 Y CB -0.190 38.129 38.460 -0.235 0.000 0.984 231 Y HN 0.262 nan 8.280 nan 0.000 0.533 232 D N -1.391 118.935 120.400 -0.122 0.000 2.394 232 D HA 0.003 4.641 4.640 -0.005 0.000 0.226 232 D C 1.856 178.090 176.300 -0.109 0.000 0.990 232 D CA 0.630 54.529 54.000 -0.169 0.000 0.902 232 D CB -0.248 40.503 40.800 -0.081 0.000 1.038 232 D HN 0.012 nan 8.370 nan 0.000 0.499 233 K N 0.726 121.093 120.400 -0.055 0.000 2.360 233 K HA -0.113 4.204 4.320 -0.005 0.000 0.201 233 K C 1.264 177.819 176.600 -0.074 0.000 1.046 233 K CA 1.432 57.692 56.287 -0.044 0.000 0.945 233 K CB 0.151 32.645 32.500 -0.010 0.000 0.750 233 K HN 0.396 nan 8.250 nan 0.000 0.464 234 Q N -3.679 116.058 119.800 -0.105 0.000 2.024 234 Q HA 0.017 4.354 4.340 -0.005 0.000 0.155 234 Q C 1.675 177.541 176.000 -0.224 0.000 0.584 234 Q CA -0.238 55.450 55.803 -0.191 0.000 0.855 234 Q CB -0.300 28.268 28.738 -0.283 0.000 1.073 234 Q HN 0.135 nan 8.270 nan 0.000 0.313 235 Y N 2.408 122.579 120.300 -0.216 0.000 2.483 235 Y HA -0.095 4.451 4.550 -0.007 0.000 0.291 235 Y C 2.447 178.271 175.900 -0.127 0.000 1.143 235 Y CA 1.684 59.689 58.100 -0.158 0.000 1.289 235 Y CB -0.015 38.241 38.460 -0.341 0.000 0.983 235 Y HN 0.214 nan 8.280 nan 0.000 0.556 236 K N 0.708 120.911 120.400 -0.328 0.000 2.057 236 K HA -0.188 4.129 4.320 -0.005 0.000 0.207 236 K C 2.165 178.722 176.600 -0.072 0.000 1.049 236 K CA 1.692 57.646 56.287 -0.554 0.000 0.931 236 K CB -0.307 31.780 32.500 -0.689 0.000 0.714 236 K HN 0.306 nan 8.250 nan 0.000 0.440 237 S N 0.527 116.195 115.700 -0.054 0.000 2.365 237 S HA -0.331 4.137 4.470 -0.005 0.000 0.221 237 S C 2.131 176.786 174.600 0.092 0.000 1.037 237 S CA 1.574 59.779 58.200 0.009 0.000 1.060 237 S CB -0.896 62.284 63.200 -0.034 0.000 0.974 237 S HN 0.457 nan 8.310 nan 0.000 0.427 238 Q N -0.074 119.792 119.800 0.110 0.000 2.112 238 Q HA -0.107 4.230 4.340 -0.005 0.000 0.206 238 Q C 1.878 178.001 176.000 0.205 0.000 0.987 238 Q CA 1.633 57.514 55.803 0.130 0.000 0.858 238 Q CB -0.282 28.525 28.738 0.114 0.000 0.905 238 Q HN 0.562 nan 8.270 nan 0.000 0.420 239 F N 1.115 121.168 119.950 0.172 0.000 2.010 239 F HA -0.282 4.244 4.527 -0.003 0.000 0.296 239 F C 2.313 178.244 175.800 0.218 0.000 1.146 239 F CA 2.159 60.314 58.000 0.259 0.000 1.181 239 F CB -0.545 38.738 39.000 0.471 0.000 0.965 239 F HN 0.242 nan 8.300 nan 0.000 0.480 240 E N 0.279 120.724 120.200 0.409 0.000 2.097 240 E HA -0.273 4.075 4.350 -0.005 0.000 0.196 240 E C 2.235 178.945 176.600 0.183 0.000 1.000 240 E CA 1.312 57.879 56.400 0.279 0.000 0.804 240 E CB -0.876 28.939 29.700 0.192 0.000 0.740 240 E HN 0.378 nan 8.360 nan 0.000 0.454 241 A N 1.459 124.362 122.820 0.137 0.000 1.873 241 A HA -0.272 4.045 4.320 -0.005 0.000 0.218 241 A C 2.101 179.729 177.584 0.073 0.000 1.193 241 A CA 1.764 53.852 52.037 0.085 0.000 0.629 241 A CB -0.663 18.372 19.000 0.058 0.000 0.826 241 A HN 0.325 nan 8.150 nan 0.000 0.447 242 Q N -0.905 118.931 119.800 0.060 0.000 2.292 242 Q HA 0.126 4.463 4.340 -0.005 0.000 0.247 242 Q C -0.244 175.789 176.000 0.056 0.000 0.911 242 Q CA -0.109 55.706 55.803 0.020 0.000 0.948 242 Q CB -0.261 28.445 28.738 -0.054 0.000 1.093 242 Q HN 0.346 nan 8.270 nan 0.000 0.428 243 K N 0.397 120.868 120.400 0.118 0.000 3.264 243 K HA -0.206 4.111 4.320 -0.005 0.000 0.267 243 K C -1.210 175.550 176.600 0.267 0.000 0.886 243 K CA 0.835 57.235 56.287 0.187 0.000 0.665 243 K CB -1.555 31.039 32.500 0.157 0.000 1.447 243 K HN 0.518 nan 8.250 nan 0.000 0.464 244 I N -3.498 117.242 120.570 0.283 0.000 3.279 244 I HA 0.887 5.054 4.170 -0.005 0.000 0.315 244 I C -0.619 175.890 176.117 0.653 0.000 1.187 244 I CA -0.984 60.506 61.300 0.317 0.000 0.953 244 I CB 1.375 39.318 38.000 -0.096 0.000 1.279 244 I HN 0.173 nan 8.210 nan 0.000 0.465 245 W N 1.038 122.685 121.300 0.579 0.000 3.083 245 W HA 0.756 5.417 4.660 0.003 0.000 0.333 245 W C -2.095 174.792 176.519 0.613 0.000 1.217 245 W CA -1.427 56.310 57.345 0.654 0.000 1.170 245 W CB 0.472 30.113 29.460 0.302 0.000 1.437 245 W HN 0.753 nan 8.180 nan 0.000 0.557 246 Y N 1.713 122.060 120.300 0.078 0.000 2.387 246 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 246 Y C -0.698 175.112 175.900 -0.150 0.000 1.067 246 Y CA -0.960 56.893 58.100 -0.413 0.000 1.114 246 Y CB 1.757 39.392 38.460 -1.374 0.000 1.208 246 Y HN 0.695 nan 8.280 nan 0.000 0.458 247 E N 4.773 124.413 120.200 -0.934 0.000 2.367 247 E HA 0.103 4.450 4.350 -0.005 0.000 0.292 247 E C -1.743 174.354 176.600 -0.838 0.000 0.900 247 E CA -0.741 55.151 56.400 -0.846 0.000 0.807 247 E CB 0.537 29.974 29.700 -0.438 0.000 1.337 247 E HN 0.929 nan 8.360 nan 0.000 0.394 248 H N 3.760 122.348 119.070 -0.802 0.000 2.948 248 H HA 0.201 4.752 4.556 -0.008 0.000 0.351 248 H C -0.707 174.469 175.328 -0.253 0.000 1.079 248 H CA 0.623 56.448 56.048 -0.371 0.000 1.407 248 H CB 0.603 30.235 29.762 -0.217 0.000 1.373 248 H HN 0.340 nan 8.280 nan 0.000 0.605 249 R N 3.247 123.153 120.500 -0.990 0.000 2.799 249 R HA 0.318 4.656 4.340 -0.005 0.000 0.270 249 R C -0.975 174.835 176.300 -0.817 0.000 1.010 249 R CA -1.098 54.545 56.100 -0.762 0.000 0.916 249 R CB 1.386 31.495 30.300 -0.318 0.000 1.228 249 R HN 0.550 nan 8.270 nan 0.000 0.469 250 L N 1.561 122.539 121.223 -0.408 0.000 2.421 250 L HA 0.231 4.568 4.340 -0.005 0.000 0.263 250 L C 1.643 178.427 176.870 -0.144 0.000 1.122 250 L CA -0.001 54.726 54.840 -0.187 0.000 0.804 250 L CB 1.100 43.110 42.059 -0.082 0.000 1.150 250 L HN 0.661 nan 8.230 nan 0.000 0.457 251 I N 1.298 121.833 120.570 -0.059 0.000 2.439 251 I HA -0.185 3.982 4.170 -0.005 0.000 0.251 251 I C 1.575 177.678 176.117 -0.022 0.000 1.139 251 I CA 1.358 62.650 61.300 -0.014 0.000 1.438 251 I CB -0.061 37.968 38.000 0.049 0.000 1.085 251 I HN 0.690 nan 8.210 nan 0.000 0.427 252 D N 0.842 121.226 120.400 -0.028 0.000 2.078 252 D HA -0.175 4.463 4.640 -0.005 0.000 0.193 252 D C 1.358 177.632 176.300 -0.042 0.000 0.990 252 D CA 1.830 55.817 54.000 -0.021 0.000 0.827 252 D CB -0.471 40.319 40.800 -0.017 0.000 0.975 252 D HN 0.526 nan 8.370 nan 0.000 0.451 253 D N -0.435 119.925 120.400 -0.068 0.000 2.336 253 D HA 0.009 4.646 4.640 -0.005 0.000 0.228 253 D C 1.378 177.597 176.300 -0.134 0.000 1.120 253 D CA 0.017 53.967 54.000 -0.083 0.000 0.839 253 D CB 0.341 41.098 40.800 -0.072 0.000 0.932 253 D HN 0.154 nan 8.370 nan 0.000 0.509 254 M N 0.457 119.951 119.600 -0.177 0.000 2.556 254 M HA 0.021 4.498 4.480 -0.005 0.000 0.264 254 M C 1.713 177.824 176.300 -0.315 0.000 1.163 254 M CA 0.847 55.954 55.300 -0.322 0.000 1.186 254 M CB -0.126 32.206 32.600 -0.447 0.000 1.321 254 M HN -0.151 nan 8.290 nan 0.000 0.485 255 V N 0.919 120.741 119.914 -0.152 0.000 2.255 255 V HA -0.246 3.871 4.120 -0.005 0.000 0.247 255 V C 2.598 178.691 176.094 -0.001 0.000 1.051 255 V CA 2.055 64.349 62.300 -0.012 0.000 1.018 255 V CB -1.868 30.000 31.823 0.075 0.000 0.641 255 V HN 0.594 nan 8.190 nan 0.000 0.445 256 A N -0.967 121.837 122.820 -0.028 0.000 1.902 256 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 256 A C 2.254 179.815 177.584 -0.038 0.000 1.181 256 A CA 1.789 53.813 52.037 -0.022 0.000 0.623 256 A CB -0.625 18.358 19.000 -0.029 0.000 0.818 256 A HN 0.508 nan 8.150 nan 0.000 0.443 257 Q N -0.189 119.558 119.800 -0.090 0.000 2.248 257 Q HA -0.201 4.136 4.340 -0.005 0.000 0.208 257 Q C 2.119 178.052 176.000 -0.113 0.000 0.984 257 Q CA 1.745 57.474 55.803 -0.123 0.000 0.875 257 Q CB -0.343 28.281 28.738 -0.191 0.000 0.910 257 Q HN 0.617 nan 8.270 nan 0.000 0.433 258 A N 0.133 122.913 122.820 -0.067 0.000 1.930 258 A HA -0.118 4.199 4.320 -0.005 0.000 0.215 258 A C 2.019 179.812 177.584 0.348 0.000 1.176 258 A CA 1.161 53.291 52.037 0.156 0.000 0.632 258 A CB -0.290 18.872 19.000 0.269 0.000 0.819 258 A HN 0.314 nan 8.150 nan 0.000 0.445 259 M N 0.360 120.061 119.600 0.169 0.000 2.080 259 M HA -0.118 4.360 4.480 -0.005 0.000 0.260 259 M C 1.179 177.474 176.300 -0.008 0.000 1.068 259 M CA 1.471 56.786 55.300 0.026 0.000 1.109 259 M CB -1.449 31.136 32.600 -0.026 0.000 1.342 259 M HN 0.311 nan 8.290 nan 0.000 0.405 260 K N 0.229 120.638 120.400 0.015 0.000 2.630 260 K HA 0.145 4.462 4.320 -0.005 0.000 0.204 260 K C 0.585 177.210 176.600 0.043 0.000 1.024 260 K CA -0.165 56.126 56.287 0.006 0.000 1.157 260 K CB -0.024 32.471 32.500 -0.009 0.000 0.899 260 K HN 0.106 nan 8.250 nan 0.000 0.501 261 S N 0.018 115.787 115.700 0.115 0.000 2.740 261 S HA 0.238 4.705 4.470 -0.005 0.000 0.300 261 S C -0.281 174.479 174.600 0.266 0.000 1.147 261 S CA -0.825 57.477 58.200 0.170 0.000 0.871 261 S CB 1.205 64.508 63.200 0.173 0.000 1.173 261 S HN 0.237 nan 8.310 nan 0.000 0.510 262 E N 0.683 121.033 120.200 0.249 0.000 2.465 262 E HA 0.315 4.662 4.350 -0.005 0.000 0.195 262 E C 0.980 177.717 176.600 0.229 0.000 1.028 262 E CA 0.164 56.715 56.400 0.251 0.000 0.899 262 E CB 0.303 30.086 29.700 0.139 0.000 1.032 262 E HN 0.866 nan 8.360 nan 0.000 0.468 263 G N 1.368 110.320 108.800 0.254 0.000 2.552 263 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.265 263 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.265 263 G C 0.661 175.458 174.900 -0.172 0.000 1.234 263 G CA -0.079 44.936 45.100 -0.143 0.000 0.944 263 G HN 0.795 nan 8.290 nan 0.000 0.568 264 G N -2.394 106.005 108.800 -0.667 0.000 2.248 264 G HA2 0.410 4.367 3.960 -0.005 0.000 0.252 264 G HA3 0.410 4.367 3.960 -0.005 0.000 0.252 264 G C 0.085 174.473 174.900 -0.854 0.000 1.085 264 G CA 0.974 45.467 45.100 -1.011 0.000 0.845 264 G HN 2.383 nan 8.290 nan 0.000 0.494 265 F N -2.230 117.356 119.950 -0.607 0.000 2.668 265 F HA 0.807 5.333 4.527 -0.002 0.000 0.309 265 F C -0.640 175.139 175.800 -0.035 0.000 1.117 265 F CA -2.558 55.309 58.000 -0.222 0.000 0.951 265 F CB 0.802 39.676 39.000 -0.210 0.000 1.323 265 F HN -0.029 nan 8.300 nan 0.000 0.451 266 I N 2.822 123.600 120.570 0.346 0.000 2.342 266 I HA 0.202 4.369 4.170 -0.005 0.000 0.291 266 I C -1.113 175.352 176.117 0.580 0.000 1.010 266 I CA -0.239 61.279 61.300 0.363 0.000 1.308 266 I CB 0.876 39.070 38.000 0.323 0.000 1.400 266 I HN 0.654 nan 8.210 nan 0.000 0.488 267 W N 8.405 129.891 121.300 0.310 0.000 2.336 267 W HA 0.769 5.428 4.660 -0.002 0.000 0.315 267 W C -0.733 175.927 176.519 0.235 0.000 1.016 267 W CA -1.989 55.546 57.345 0.316 0.000 1.318 267 W CB 1.016 30.663 29.460 0.312 0.000 1.247 267 W HN 0.603 nan 8.180 nan 0.000 0.414 268 A N 4.678 127.858 122.820 0.600 0.000 2.401 268 A HA 0.555 4.872 4.320 -0.005 0.000 0.259 268 A C -0.678 177.138 177.584 0.386 0.000 1.103 268 A CA -0.055 52.226 52.037 0.406 0.000 0.789 268 A CB 0.478 19.556 19.000 0.131 0.000 1.035 268 A HN 0.714 nan 8.150 nan 0.000 0.491 269 C N 3.746 123.196 119.300 0.249 0.000 2.446 269 C HA 0.559 5.016 4.460 -0.005 0.000 0.329 269 C C -0.405 174.514 174.990 -0.119 0.000 1.166 269 C CA -0.839 58.167 59.018 -0.020 0.000 1.341 269 C CB 0.938 28.417 27.740 -0.434 0.000 1.970 269 C HN 0.875 nan 8.230 nan 0.000 0.452 270 K N 4.697 125.011 120.400 -0.142 0.000 2.240 270 K HA 0.407 4.724 4.320 -0.005 0.000 0.271 270 K C -0.278 176.191 176.600 -0.219 0.000 1.018 270 K CA -0.054 56.079 56.287 -0.258 0.000 0.874 270 K CB 0.880 33.045 32.500 -0.559 0.000 1.098 270 K HN 0.779 nan 8.250 nan 0.000 0.458 287 S N -1.002 114.682 115.700 -0.028 0.000 2.568 287 S HA 0.191 4.659 4.470 -0.005 0.000 0.282 287 S C 1.787 176.368 174.600 -0.032 0.000 1.338 287 S CA -0.347 57.829 58.200 -0.040 0.000 1.045 287 S CB 0.453 63.620 63.200 -0.056 0.000 0.873 287 S HN 0.512 nan 8.310 nan 0.000 0.516 288 L N 3.880 125.084 121.223 -0.032 0.000 2.141 288 L HA 0.058 4.395 4.340 -0.005 0.000 0.209 288 L C 2.502 179.410 176.870 0.064 0.000 1.094 288 L CA 1.157 56.000 54.840 0.004 0.000 0.763 288 L CB -0.707 41.351 42.059 -0.002 0.000 0.908 288 L HN 0.891 nan 8.230 nan 0.000 0.437 289 G N -0.899 107.895 108.800 -0.010 0.000 2.990 289 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.206 289 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.206 289 G C 1.060 175.980 174.900 0.033 0.000 1.169 289 G CA 0.132 45.231 45.100 -0.001 0.000 0.819 289 G HN 0.176 nan 8.290 nan 0.000 0.517 290 M N -0.492 119.110 119.600 0.004 0.000 2.625 290 M HA 0.433 4.910 4.480 -0.005 0.000 0.396 290 M C -0.306 175.940 176.300 -0.090 0.000 1.174 290 M CA -0.248 55.015 55.300 -0.062 0.000 0.898 290 M CB 0.754 33.308 32.600 -0.077 0.000 1.450 290 M HN 0.081 nan 8.290 nan 0.000 0.522 291 M N 2.062 121.638 119.600 -0.039 0.000 2.066 291 M HA 0.310 4.787 4.480 -0.005 0.000 0.340 291 M C 0.118 176.370 176.300 -0.080 0.000 1.053 291 M CA -0.169 55.090 55.300 -0.068 0.000 0.983 291 M CB 1.113 33.683 32.600 -0.051 0.000 1.520 291 M HN 0.260 nan 8.290 nan 0.000 0.428 292 T N 0.470 114.974 114.554 -0.083 0.000 2.902 292 T HA 0.787 5.134 4.350 -0.005 0.000 0.283 292 T C -0.264 174.412 174.700 -0.040 0.000 1.009 292 T CA -0.835 61.240 62.100 -0.043 0.000 1.051 292 T CB 1.460 70.333 68.868 0.009 0.000 0.999 292 T HN 0.568 nan 8.240 nan 0.000 0.474 293 S N 1.399 117.079 115.700 -0.033 0.000 2.672 293 S HA 0.615 5.082 4.470 -0.005 0.000 0.291 293 S C -1.325 173.273 174.600 -0.004 0.000 1.145 293 S CA -0.639 57.541 58.200 -0.034 0.000 1.013 293 S CB 0.903 64.052 63.200 -0.084 0.000 1.017 293 S HN 0.760 nan 8.310 nan 0.000 0.487 294 V N 5.382 125.322 119.914 0.044 0.000 2.577 294 V HA 0.513 4.630 4.120 -0.005 0.000 0.303 294 V C -0.733 175.423 176.094 0.104 0.000 1.042 294 V CA -0.783 61.547 62.300 0.049 0.000 0.872 294 V CB 1.642 33.488 31.823 0.038 0.000 0.998 294 V HN 0.837 nan 8.190 nan 0.000 0.423 295 L N 7.431 128.681 121.223 0.045 0.000 2.288 295 L HA 0.520 4.857 4.340 -0.005 0.000 0.283 295 L C -0.309 176.604 176.870 0.072 0.000 1.072 295 L CA 0.275 55.154 54.840 0.063 0.000 0.862 295 L CB 1.020 43.081 42.059 0.004 0.000 1.245 295 L HN 0.453 nan 8.230 nan 0.000 0.432 296 V N 4.906 124.926 119.914 0.178 0.000 2.385 296 V HA 0.229 4.346 4.120 -0.005 0.000 0.269 296 V C 0.544 176.731 176.094 0.155 0.000 1.043 296 V CA -0.572 61.805 62.300 0.128 0.000 0.906 296 V CB 0.621 32.519 31.823 0.126 0.000 0.995 296 V HN 0.815 nan 8.190 nan 0.000 0.467 297 C N 7.165 126.523 119.300 0.098 0.000 2.595 297 C HA 0.250 4.707 4.460 -0.005 0.000 0.384 297 C C -0.379 174.701 174.990 0.149 0.000 1.289 297 C CA -0.664 58.419 59.018 0.109 0.000 2.372 297 C CB 0.910 28.697 27.740 0.079 0.000 2.593 297 C HN 0.702 nan 8.230 nan 0.000 0.639 298 P HA -0.100 nan 4.420 nan 0.000 0.220 298 P C 0.815 178.246 177.300 0.219 0.000 1.148 298 P CA 1.397 64.629 63.100 0.220 0.000 0.803 298 P CB -0.078 31.736 31.700 0.191 0.000 0.782 299 D N -1.298 119.195 120.400 0.154 0.000 2.263 299 D HA -0.039 4.598 4.640 -0.005 0.000 0.208 299 D C 1.497 177.866 176.300 0.116 0.000 0.971 299 D CA 1.182 55.255 54.000 0.122 0.000 0.867 299 D CB -1.227 39.627 40.800 0.090 0.000 0.929 299 D HN 0.188 nan 8.370 nan 0.000 0.492 300 G N -0.226 108.654 108.800 0.133 0.000 2.148 300 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.254 300 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.254 300 G C 1.077 176.078 174.900 0.167 0.000 0.981 300 G CA 0.619 45.803 45.100 0.139 0.000 0.670 300 G HN 0.355 nan 8.290 nan 0.000 0.528 301 K N -0.512 119.985 120.400 0.162 0.000 2.387 301 K HA 0.137 4.454 4.320 -0.005 0.000 0.197 301 K C 0.923 177.713 176.600 0.317 0.000 1.127 301 K CA 0.963 57.367 56.287 0.194 0.000 0.950 301 K CB 0.296 32.855 32.500 0.098 0.000 1.017 301 K HN 0.390 nan 8.250 nan 0.000 0.519 302 T N 1.779 116.443 114.554 0.182 0.000 2.882 302 T HA 0.475 4.822 4.350 -0.005 0.000 0.287 302 T C -0.281 174.420 174.700 0.001 0.000 0.992 302 T CA -0.420 61.755 62.100 0.125 0.000 1.076 302 T CB 2.055 70.963 68.868 0.068 0.000 0.961 302 T HN -0.254 nan 8.240 nan 0.000 0.490 303 V N 2.163 122.035 119.914 -0.069 0.000 2.817 303 V HA 0.412 4.529 4.120 -0.005 0.000 0.303 303 V C -0.754 175.289 176.094 -0.085 0.000 1.151 303 V CA -0.826 61.355 62.300 -0.198 0.000 0.929 303 V CB 2.187 33.639 31.823 -0.617 0.000 1.030 303 V HN 0.953 nan 8.190 nan 0.000 0.427 304 E N 3.518 123.680 120.200 -0.063 0.000 2.182 304 E HA 0.742 5.089 4.350 -0.005 0.000 0.258 304 E C -0.597 175.972 176.600 -0.052 0.000 0.879 304 E CA -0.452 55.919 56.400 -0.048 0.000 0.754 304 E CB 1.828 31.503 29.700 -0.042 0.000 1.162 304 E HN 0.868 nan 8.360 nan 0.000 0.419 305 A N 4.429 127.215 122.820 -0.057 0.000 2.295 305 A HA 0.669 4.987 4.320 -0.005 0.000 0.318 305 A C -0.567 176.983 177.584 -0.057 0.000 1.134 305 A CA -0.341 51.669 52.037 -0.044 0.000 0.827 305 A CB 0.707 19.686 19.000 -0.033 0.000 1.136 305 A HN 0.802 nan 8.150 nan 0.000 0.493 306 E N -0.337 119.835 120.200 -0.047 0.000 2.392 306 E HA 0.560 4.907 4.350 -0.005 0.000 0.281 306 E C -0.650 175.897 176.600 -0.089 0.000 1.088 306 E CA -0.772 55.583 56.400 -0.075 0.000 0.850 306 E CB 0.854 30.479 29.700 -0.126 0.000 1.267 306 E HN 1.072 nan 8.360 nan 0.000 0.438 307 A N 0.830 123.562 122.820 -0.148 0.000 2.406 307 A HA 0.571 4.888 4.320 -0.005 0.000 0.243 307 A C 1.029 178.402 177.584 -0.352 0.000 1.082 307 A CA 0.335 52.190 52.037 -0.303 0.000 0.786 307 A CB 0.522 19.150 19.000 -0.619 0.000 1.029 307 A HN 0.899 nan 8.150 nan 0.000 0.495 308 A N 0.737 123.363 122.820 -0.322 0.000 2.021 308 A HA 0.128 4.445 4.320 -0.005 0.000 0.216 308 A C 1.218 178.691 177.584 -0.185 0.000 1.163 308 A CA 1.006 52.917 52.037 -0.209 0.000 0.676 308 A CB -0.830 18.090 19.000 -0.132 0.000 0.818 308 A HN 0.997 nan 8.150 nan 0.000 0.453 309 H N -1.245 117.786 119.070 -0.065 0.000 2.174 309 H HA 0.497 5.050 4.556 -0.005 0.000 0.336 309 H C 0.877 176.161 175.328 -0.072 0.000 1.810 309 H CA -0.088 55.918 56.048 -0.070 0.000 1.416 309 H CB 0.018 29.737 29.762 -0.072 0.000 1.688 309 H HN 0.129 nan 8.280 nan 0.000 0.576 310 G N -1.417 107.493 108.800 0.184 0.000 3.019 310 G HA2 0.182 4.139 3.960 -0.005 0.000 0.152 310 G HA3 0.182 4.139 3.960 -0.005 0.000 0.152 310 G C 0.782 175.747 174.900 0.108 0.000 1.320 310 G CA 0.109 45.253 45.100 0.072 0.000 1.013 310 G HN 0.756 nan 8.290 nan 0.000 0.593 311 T N -2.165 112.400 114.554 0.019 0.000 3.129 311 T HA 0.198 4.545 4.350 -0.005 0.000 0.251 311 T C 0.623 175.314 174.700 -0.015 0.000 1.117 311 T CA 0.547 62.638 62.100 -0.016 0.000 1.034 311 T CB -0.216 68.611 68.868 -0.067 0.000 0.968 311 T HN 1.296 nan 8.240 nan 0.000 0.526 312 V N 1.919 121.822 119.914 -0.018 0.000 6.029 312 V HA -0.255 3.862 4.120 -0.005 0.000 0.242 312 V C 1.587 177.720 176.094 0.064 0.000 0.637 312 V CA 0.915 63.182 62.300 -0.055 0.000 0.603 312 V CB -3.296 28.401 31.823 -0.210 0.000 0.423 312 V HN 0.704 nan 8.190 nan 0.000 0.520 313 T N -0.057 114.551 114.554 0.089 0.000 2.788 313 T HA -0.215 4.132 4.350 -0.005 0.000 0.268 313 T C 1.835 176.664 174.700 0.215 0.000 1.044 313 T CA 1.815 64.016 62.100 0.169 0.000 1.139 313 T CB -0.091 68.857 68.868 0.133 0.000 0.867 313 T HN 0.710 nan 8.240 nan 0.000 0.454 314 R N -0.262 120.346 120.500 0.180 0.000 2.120 314 R HA -0.122 4.215 4.340 -0.005 0.000 0.234 314 R C 2.267 178.717 176.300 0.250 0.000 1.123 314 R CA 1.282 57.498 56.100 0.192 0.000 0.975 314 R CB -0.144 30.257 30.300 0.169 0.000 0.866 314 R HN 0.454 nan 8.270 nan 0.000 0.446 315 H N -1.551 117.573 119.070 0.091 0.000 2.363 315 H HA -0.123 4.430 4.556 -0.005 0.000 0.301 315 H C 1.414 176.852 175.328 0.184 0.000 1.074 315 H CA 1.598 57.708 56.048 0.102 0.000 1.354 315 H CB -0.474 29.321 29.762 0.056 0.000 1.397 315 H HN 0.232 nan 8.280 nan 0.000 0.516 316 Y N 1.684 122.110 120.300 0.209 0.000 2.224 316 Y HA -0.203 4.344 4.550 -0.005 0.000 0.289 316 Y C 2.103 178.135 175.900 0.220 0.000 1.146 316 Y CA 1.198 59.421 58.100 0.205 0.000 1.182 316 Y CB 0.084 38.636 38.460 0.153 0.000 0.983 316 Y HN -0.046 nan 8.280 nan 0.000 0.524 317 R N -0.140 120.442 120.500 0.137 0.000 2.105 317 R HA -0.186 4.151 4.340 -0.005 0.000 0.239 317 R C 2.252 178.543 176.300 -0.015 0.000 1.135 317 R CA 1.938 58.051 56.100 0.021 0.000 0.967 317 R CB -0.895 29.446 30.300 0.068 0.000 0.861 317 R HN 0.480 nan 8.270 nan 0.000 0.442 318 M N -1.039 118.581 119.600 0.034 0.000 2.200 318 M HA -0.133 4.344 4.480 -0.005 0.000 0.265 318 M C 2.063 178.384 176.300 0.035 0.000 1.066 318 M CA 1.220 56.530 55.300 0.017 0.000 1.127 318 M CB -0.394 32.208 32.600 0.003 0.000 1.379 318 M HN 0.020 nan 8.290 nan 0.000 0.420 319 Y N 1.338 121.614 120.300 -0.040 0.000 2.256 319 Y HA -0.254 4.293 4.550 -0.005 0.000 0.288 319 Y C 2.181 178.025 175.900 -0.093 0.000 1.155 319 Y CA 1.790 59.880 58.100 -0.017 0.000 1.203 319 Y CB -0.222 38.267 38.460 0.048 0.000 0.980 319 Y HN 0.246 nan 8.280 nan 0.000 0.530 320 Q N -0.280 119.373 119.800 -0.246 0.000 2.297 320 Q HA -0.091 4.246 4.340 -0.005 0.000 0.204 320 Q C 1.524 177.396 176.000 -0.213 0.000 0.962 320 Q CA 1.016 56.636 55.803 -0.306 0.000 0.879 320 Q CB 0.080 28.643 28.738 -0.292 0.000 0.947 320 Q HN 0.435 nan 8.270 nan 0.000 0.462 321 K N -1.269 119.040 120.400 -0.151 0.000 2.374 321 K HA 0.124 4.441 4.320 -0.005 0.000 0.196 321 K C 0.598 177.136 176.600 -0.103 0.000 1.023 321 K CA 0.475 56.698 56.287 -0.105 0.000 1.103 321 K CB 1.015 33.476 32.500 -0.065 0.000 0.848 321 K HN 0.273 nan 8.250 nan 0.000 0.528 322 G N 1.583 110.297 108.800 -0.143 0.000 2.175 322 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.244 322 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.244 322 G C -0.087 174.779 174.900 -0.057 0.000 0.982 322 G CA -0.183 44.842 45.100 -0.124 0.000 0.641 322 G HN 0.321 nan 8.290 nan 0.000 0.527 323 Q N 0.151 119.934 119.800 -0.029 0.000 2.443 323 Q HA 0.442 4.779 4.340 -0.005 0.000 0.232 323 Q C 0.241 176.281 176.000 0.066 0.000 1.026 323 Q CA -0.189 55.621 55.803 0.012 0.000 0.924 323 Q CB 1.031 29.772 28.738 0.005 0.000 1.256 323 Q HN 0.507 nan 8.270 nan 0.000 0.519 324 E N 1.002 121.250 120.200 0.080 0.000 2.313 324 E HA 0.108 4.455 4.350 -0.005 0.000 0.276 324 E C -0.870 175.807 176.600 0.128 0.000 1.031 324 E CA -0.241 56.242 56.400 0.139 0.000 0.857 324 E CB 0.804 30.585 29.700 0.135 0.000 1.040 324 E HN 0.572 nan 8.360 nan 0.000 0.408 325 T N 0.447 115.114 114.554 0.189 0.000 2.918 325 T HA 0.437 4.784 4.350 -0.005 0.000 0.286 325 T C -0.186 174.593 174.700 0.131 0.000 1.026 325 T CA -0.943 61.217 62.100 0.100 0.000 1.031 325 T CB 1.686 70.648 68.868 0.157 0.000 1.046 325 T HN 0.201 nan 8.240 nan 0.000 0.479 326 S N 1.304 117.049 115.700 0.074 0.000 2.279 326 S HA 0.468 4.935 4.470 -0.005 0.000 0.176 326 S C -0.773 173.894 174.600 0.112 0.000 1.554 326 S CA -0.599 57.659 58.200 0.097 0.000 1.242 326 S CB -0.137 63.086 63.200 0.038 0.000 1.163 326 S HN 0.837 nan 8.310 nan 0.000 0.449 327 T N 4.014 118.631 114.554 0.104 0.000 2.771 327 T HA 0.346 4.693 4.350 -0.005 0.000 0.281 327 T C -0.052 174.632 174.700 -0.027 0.000 0.982 327 T CA -0.661 61.465 62.100 0.043 0.000 0.978 327 T CB 0.838 69.727 68.868 0.035 0.000 0.930 327 T HN 0.529 nan 8.240 nan 0.000 0.447 328 N N 4.368 123.014 118.700 -0.089 0.000 2.420 328 N HA 0.124 4.861 4.740 -0.005 0.000 0.262 328 N C -1.502 174.041 175.510 0.054 0.000 1.144 328 N CA -1.804 51.217 53.050 -0.049 0.000 0.952 328 N CB 1.373 39.802 38.487 -0.096 0.000 1.081 328 N HN 0.312 nan 8.380 nan 0.000 0.480 329 P HA 0.042 nan 4.420 nan 0.000 0.245 329 P C 1.717 179.177 177.300 0.265 0.000 1.199 329 P CA -0.079 63.151 63.100 0.216 0.000 0.807 329 P CB 0.710 32.532 31.700 0.203 0.000 1.002 330 I N 1.706 122.447 120.570 0.285 0.000 2.103 330 I HA -0.322 3.845 4.170 -0.005 0.000 0.241 330 I C 2.462 178.767 176.117 0.314 0.000 1.036 330 I CA 1.973 63.456 61.300 0.306 0.000 1.300 330 I CB -1.831 36.285 38.000 0.193 0.000 1.010 330 I HN -0.026 nan 8.210 nan 0.000 0.406 331 A N 0.135 123.084 122.820 0.216 0.000 1.892 331 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 331 A C 2.570 180.308 177.584 0.256 0.000 1.188 331 A CA 2.619 54.765 52.037 0.182 0.000 0.631 331 A CB -0.956 18.153 19.000 0.182 0.000 0.822 331 A HN 0.499 nan 8.150 nan 0.000 0.447 332 S N -0.189 115.702 115.700 0.318 0.000 2.356 332 S HA -0.134 4.333 4.470 -0.005 0.000 0.223 332 S C 1.809 176.652 174.600 0.406 0.000 1.032 332 S CA 1.539 59.976 58.200 0.396 0.000 1.005 332 S CB -0.560 62.921 63.200 0.469 0.000 0.867 332 S HN 0.536 nan 8.310 nan 0.000 0.449 333 I N 0.328 121.104 120.570 0.344 0.000 2.264 333 I HA -0.208 3.959 4.170 -0.005 0.000 0.248 333 I C 1.871 178.135 176.117 0.246 0.000 1.111 333 I CA 1.353 62.809 61.300 0.260 0.000 1.382 333 I CB -0.364 37.735 38.000 0.165 0.000 1.060 333 I HN 0.187 nan 8.210 nan 0.000 0.418 334 F N 0.742 120.767 119.950 0.124 0.000 2.325 334 F HA -0.073 4.451 4.527 -0.005 0.000 0.299 334 F C 2.517 178.367 175.800 0.084 0.000 1.090 334 F CA 0.976 59.027 58.000 0.085 0.000 1.392 334 F CB -0.669 38.365 39.000 0.057 0.000 1.053 334 F HN -0.019 nan 8.300 nan 0.000 0.521 335 A N -0.496 122.471 122.820 0.245 0.000 1.908 335 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 335 A C 2.014 179.605 177.584 0.011 0.000 1.181 335 A CA 1.706 53.801 52.037 0.096 0.000 0.627 335 A CB -1.365 17.683 19.000 0.080 0.000 0.818 335 A HN 0.511 nan 8.150 nan 0.000 0.445 336 W N 0.523 121.841 121.300 0.030 0.000 2.352 336 W HA -0.185 4.472 4.660 -0.005 0.000 0.322 336 W C 3.063 179.568 176.519 -0.024 0.000 1.208 336 W CA 2.634 59.963 57.345 -0.027 0.000 1.286 336 W CB -1.071 28.313 29.460 -0.127 0.000 1.167 336 W HN 0.475 nan 8.180 nan 0.000 0.469 337 T N -0.696 113.944 114.554 0.143 0.000 2.685 337 T HA -0.289 4.058 4.350 -0.005 0.000 0.268 337 T C 1.780 176.482 174.700 0.004 0.000 1.034 337 T CA 1.714 63.790 62.100 -0.039 0.000 1.149 337 T CB -0.494 68.168 68.868 -0.344 0.000 0.860 337 T HN -0.091 nan 8.240 nan 0.000 0.449 338 R N 1.552 122.071 120.500 0.032 0.000 2.073 338 R HA 0.160 4.497 4.340 -0.005 0.000 0.234 338 R C 2.954 179.302 176.300 0.081 0.000 1.134 338 R CA 1.690 57.827 56.100 0.061 0.000 0.952 338 R CB -1.448 28.901 30.300 0.082 0.000 0.850 338 R HN 0.607 nan 8.270 nan 0.000 0.433 339 G N 0.224 109.069 108.800 0.075 0.000 2.459 339 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.217 339 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.217 339 G C 1.408 176.402 174.900 0.156 0.000 1.183 339 G CA 0.847 46.002 45.100 0.092 0.000 0.776 339 G HN 0.241 nan 8.290 nan 0.000 0.552 340 L N 0.705 122.033 121.223 0.174 0.000 2.083 340 L HA -0.058 4.279 4.340 -0.005 0.000 0.209 340 L C 3.425 180.380 176.870 0.142 0.000 1.083 340 L CA 0.926 55.879 54.840 0.187 0.000 0.752 340 L CB -0.473 41.738 42.059 0.254 0.000 0.899 340 L HN 0.315 nan 8.230 nan 0.000 0.433 341 A N -0.410 122.481 122.820 0.117 0.000 1.908 341 A HA -0.306 4.011 4.320 -0.005 0.000 0.218 341 A C 2.126 179.774 177.584 0.107 0.000 1.181 341 A CA 2.089 54.179 52.037 0.088 0.000 0.627 341 A CB -0.801 18.232 19.000 0.056 0.000 0.818 341 A HN 0.500 nan 8.150 nan 0.000 0.445 342 H N -0.562 118.529 119.070 0.033 0.000 2.357 342 H HA -0.064 4.489 4.556 -0.005 0.000 0.301 342 H C 2.196 177.546 175.328 0.036 0.000 1.082 342 H CA 1.966 58.031 56.048 0.028 0.000 1.342 342 H CB -0.076 29.702 29.762 0.025 0.000 1.389 342 H HN 0.398 nan 8.280 nan 0.000 0.511 343 R N 0.408 120.929 120.500 0.036 0.000 2.081 343 R HA 0.005 4.342 4.340 -0.005 0.000 0.235 343 R C 2.281 178.566 176.300 -0.025 0.000 1.131 343 R CA 1.492 57.587 56.100 -0.010 0.000 0.960 343 R CB -0.750 29.594 30.300 0.074 0.000 0.856 343 R HN 0.368 nan 8.270 nan 0.000 0.436 344 A N 0.532 123.361 122.820 0.015 0.000 1.968 344 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 344 A C 2.068 179.643 177.584 -0.014 0.000 1.169 344 A CA 1.462 53.510 52.037 0.019 0.000 0.638 344 A CB -0.491 18.543 19.000 0.057 0.000 0.812 344 A HN 0.408 nan 8.150 nan 0.000 0.446 345 K N -0.198 120.175 120.400 -0.045 0.000 2.062 345 K HA 0.019 4.337 4.320 -0.005 0.000 0.205 345 K C 1.774 178.315 176.600 -0.099 0.000 1.051 345 K CA 1.013 57.261 56.287 -0.064 0.000 0.941 345 K CB -0.245 32.219 32.500 -0.060 0.000 0.719 345 K HN 0.463 nan 8.250 nan 0.000 0.440 346 L N 0.811 121.932 121.223 -0.171 0.000 2.141 346 L HA -0.151 4.186 4.340 -0.005 0.000 0.209 346 L C 1.171 177.997 176.870 -0.073 0.000 1.094 346 L CA 1.085 55.836 54.840 -0.148 0.000 0.763 346 L CB -0.129 41.809 42.059 -0.202 0.000 0.908 346 L HN 0.231 nan 8.230 nan 0.000 0.437 347 D N -1.062 119.307 120.400 -0.051 0.000 2.369 347 D HA 0.008 4.645 4.640 -0.005 0.000 0.211 347 D C 0.263 176.555 176.300 -0.013 0.000 1.077 347 D CA 0.052 54.039 54.000 -0.022 0.000 0.842 347 D CB 0.201 40.997 40.800 -0.007 0.000 0.947 347 D HN 0.174 nan 8.370 nan 0.000 0.509 348 N N 1.796 120.486 118.700 -0.017 0.000 2.735 348 N HA -0.180 4.557 4.740 -0.005 0.000 0.248 348 N C -0.296 175.217 175.510 0.005 0.000 1.083 348 N CA 0.251 53.297 53.050 -0.007 0.000 0.703 348 N CB -1.238 37.243 38.487 -0.010 0.000 1.005 348 N HN 0.237 nan 8.380 nan 0.000 0.550 349 N N 1.536 120.244 118.700 0.013 0.000 2.482 349 N HA 0.049 4.786 4.740 -0.005 0.000 0.242 349 N C 1.083 176.619 175.510 0.045 0.000 1.100 349 N CA -0.081 52.984 53.050 0.026 0.000 0.946 349 N CB 0.639 39.143 38.487 0.030 0.000 1.227 349 N HN 0.079 nan 8.380 nan 0.000 0.508 350 K N 2.805 123.229 120.400 0.039 0.000 2.148 350 K HA -0.117 4.201 4.320 -0.005 0.000 0.204 350 K C 1.109 177.770 176.600 0.102 0.000 1.050 350 K CA 1.210 57.529 56.287 0.054 0.000 0.942 350 K CB 0.186 32.698 32.500 0.021 0.000 0.724 350 K HN 0.489 nan 8.250 nan 0.000 0.446 351 E N 1.294 121.548 120.200 0.090 0.000 2.017 351 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 351 E C 1.973 178.698 176.600 0.208 0.000 0.997 351 E CA 0.723 57.205 56.400 0.136 0.000 0.804 351 E CB -0.538 29.208 29.700 0.077 0.000 0.757 351 E HN 0.066 nan 8.360 nan 0.000 0.448 352 L N 0.663 121.970 121.223 0.141 0.000 2.042 352 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 352 L C 2.104 179.098 176.870 0.207 0.000 1.076 352 L CA 2.101 57.040 54.840 0.165 0.000 0.749 352 L CB -0.934 41.185 42.059 0.099 0.000 0.893 352 L HN 0.155 nan 8.230 nan 0.000 0.432 353 A N -0.938 121.974 122.820 0.154 0.000 1.917 353 A HA -0.321 3.997 4.320 -0.005 0.000 0.219 353 A C 2.273 179.947 177.584 0.150 0.000 1.182 353 A CA 2.237 54.350 52.037 0.125 0.000 0.633 353 A CB -1.214 17.844 19.000 0.097 0.000 0.819 353 A HN 0.573 nan 8.150 nan 0.000 0.448 354 F N -0.621 119.359 119.950 0.050 0.000 2.128 354 F HA -0.065 4.459 4.527 -0.005 0.000 0.295 354 F C 1.909 177.724 175.800 0.025 0.000 1.100 354 F CA 1.503 59.520 58.000 0.028 0.000 1.260 354 F CB -0.686 38.333 39.000 0.032 0.000 1.009 354 F HN 0.284 nan 8.300 nan 0.000 0.476 355 F N 1.193 121.048 119.950 -0.159 0.000 2.120 355 F HA -0.173 4.351 4.527 -0.005 0.000 0.300 355 F C 2.219 177.845 175.800 -0.290 0.000 1.095 355 F CA 1.778 59.608 58.000 -0.284 0.000 1.249 355 F CB -0.949 37.991 39.000 -0.100 0.000 0.995 355 F HN 0.034 nan 8.300 nan 0.000 0.480 356 A N 0.671 123.386 122.820 -0.175 0.000 1.883 356 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 356 A C 2.050 179.402 177.584 -0.388 0.000 1.186 356 A CA 1.985 53.869 52.037 -0.256 0.000 0.624 356 A CB -1.002 17.980 19.000 -0.028 0.000 0.822 356 A HN 0.527 nan 8.150 nan 0.000 0.444 357 N N 0.314 118.822 118.700 -0.321 0.000 2.244 357 N HA -0.057 4.680 4.740 -0.005 0.000 0.183 357 N C 1.795 177.048 175.510 -0.429 0.000 1.016 357 N CA 1.385 54.251 53.050 -0.308 0.000 0.866 357 N CB -0.534 37.837 38.487 -0.193 0.000 0.980 357 N HN 0.494 nan 8.380 nan 0.000 0.430 358 A N 0.904 123.337 122.820 -0.646 0.000 1.873 358 A HA -0.068 4.249 4.320 -0.005 0.000 0.215 358 A C 2.165 179.407 177.584 -0.570 0.000 1.186 358 A CA 0.904 52.545 52.037 -0.659 0.000 0.616 358 A CB -0.740 17.751 19.000 -0.848 0.000 0.823 358 A HN 0.222 nan 8.150 nan 0.000 0.442 359 L N 0.298 121.075 121.223 -0.743 0.000 2.083 359 L HA -0.140 4.197 4.340 -0.005 0.000 0.209 359 L C 2.111 178.693 176.870 -0.479 0.000 1.083 359 L CA 2.282 56.742 54.840 -0.633 0.000 0.752 359 L CB -0.766 40.834 42.059 -0.765 0.000 0.899 359 L HN 0.532 nan 8.230 nan 0.000 0.433 360 E N -0.818 119.070 120.200 -0.521 0.000 2.072 360 E HA -0.197 4.150 4.350 -0.005 0.000 0.191 360 E C 1.996 178.504 176.600 -0.155 0.000 0.985 360 E CA 1.103 57.232 56.400 -0.452 0.000 0.801 360 E CB -0.050 29.381 29.700 -0.448 0.000 0.750 360 E HN 0.477 nan 8.360 nan 0.000 0.452 361 E N 0.495 120.581 120.200 -0.189 0.000 2.058 361 E HA -0.153 4.194 4.350 -0.005 0.000 0.194 361 E C 2.324 178.872 176.600 -0.087 0.000 0.997 361 E CA 0.768 57.102 56.400 -0.109 0.000 0.801 361 E CB -0.332 29.281 29.700 -0.145 0.000 0.746 361 E HN 0.118 nan 8.360 nan 0.000 0.450 362 V N 1.244 121.066 119.914 -0.154 0.000 2.295 362 V HA -0.229 3.888 4.120 -0.005 0.000 0.246 362 V C 2.420 178.476 176.094 -0.065 0.000 1.049 362 V CA 1.812 64.035 62.300 -0.127 0.000 1.024 362 V CB -0.650 31.054 31.823 -0.198 0.000 0.648 362 V HN 0.172 nan 8.190 nan 0.000 0.447 363 S N 0.144 115.814 115.700 -0.050 0.000 2.359 363 S HA -0.207 4.260 4.470 -0.005 0.000 0.223 363 S C 1.870 176.559 174.600 0.147 0.000 1.039 363 S CA 2.107 60.343 58.200 0.060 0.000 1.042 363 S CB -0.411 62.899 63.200 0.183 0.000 0.915 363 S HN 0.498 nan 8.310 nan 0.000 0.439 364 I N 1.370 122.036 120.570 0.160 0.000 2.113 364 I HA -0.198 3.969 4.170 -0.005 0.000 0.238 364 I C 2.545 178.732 176.117 0.116 0.000 1.070 364 I CA 1.340 62.728 61.300 0.146 0.000 1.332 364 I CB -0.506 37.577 38.000 0.137 0.000 1.044 364 I HN 0.297 nan 8.210 nan 0.000 0.402 365 E N 0.280 120.528 120.200 0.080 0.000 2.187 365 E HA -0.240 4.107 4.350 -0.005 0.000 0.199 365 E C 2.055 178.715 176.600 0.099 0.000 1.004 365 E CA 1.997 58.439 56.400 0.070 0.000 0.813 365 E CB -0.166 29.553 29.700 0.032 0.000 0.736 365 E HN 0.531 nan 8.360 nan 0.000 0.468 366 T N 0.654 115.269 114.554 0.102 0.000 2.821 366 T HA -0.066 4.282 4.350 -0.005 0.000 0.267 366 T C 1.907 176.778 174.700 0.284 0.000 1.046 366 T CA 0.805 62.994 62.100 0.149 0.000 1.139 366 T CB -0.057 68.847 68.868 0.060 0.000 0.871 366 T HN 0.145 nan 8.240 nan 0.000 0.454 367 I N 0.842 121.566 120.570 0.257 0.000 2.406 367 I HA -0.025 4.142 4.170 -0.005 0.000 0.249 367 I C 2.313 178.528 176.117 0.164 0.000 1.122 367 I CA 1.077 62.522 61.300 0.242 0.000 1.431 367 I CB -0.325 37.793 38.000 0.196 0.000 1.087 367 I HN 0.226 nan 8.210 nan 0.000 0.424 368 E N 1.094 121.376 120.200 0.137 0.000 2.478 368 E HA -0.035 4.312 4.350 -0.005 0.000 0.198 368 E C 1.856 178.520 176.600 0.106 0.000 1.046 368 E CA 0.643 57.103 56.400 0.100 0.000 0.870 368 E CB 0.043 29.794 29.700 0.084 0.000 0.818 368 E HN 0.462 nan 8.360 nan 0.000 0.527 369 A N 0.002 122.920 122.820 0.163 0.000 2.275 369 A HA 0.348 4.665 4.320 -0.005 0.000 0.212 369 A C 1.634 179.297 177.584 0.132 0.000 1.201 369 A CA 0.616 52.772 52.037 0.198 0.000 0.843 369 A CB -0.017 19.168 19.000 0.308 0.000 0.873 369 A HN 0.292 nan 8.150 nan 0.000 0.492 370 G N -1.845 106.998 108.800 0.073 0.000 2.176 370 G HA2 -0.221 3.737 3.960 -0.005 0.000 0.232 370 G HA3 -0.221 3.737 3.960 -0.005 0.000 0.232 370 G C -0.114 174.665 174.900 -0.200 0.000 0.986 370 G CA -0.019 45.020 45.100 -0.102 0.000 0.643 370 G HN 0.338 nan 8.290 nan 0.000 0.522 371 F N 1.727 121.750 119.950 0.121 0.000 2.391 371 F HA 0.788 5.312 4.527 -0.005 0.000 0.359 371 F C 0.869 176.796 175.800 0.212 0.000 1.122 371 F CA -0.229 57.877 58.000 0.177 0.000 1.120 371 F CB 1.119 40.247 39.000 0.215 0.000 1.142 371 F HN 0.303 nan 8.300 nan 0.000 0.483 372 M N 0.486 120.203 119.600 0.195 0.000 2.773 372 M HA 0.600 5.077 4.480 -0.005 0.000 0.270 372 M C -0.818 175.342 176.300 -0.234 0.000 1.238 372 M CA -0.955 54.255 55.300 -0.149 0.000 0.832 372 M CB 2.030 34.579 32.600 -0.085 0.000 1.672 372 M HN 0.383 nan 8.290 nan 0.000 0.480 373 T N -1.702 112.563 114.554 -0.482 0.000 2.770 373 T HA 0.326 4.673 4.350 -0.005 0.000 0.281 373 T C 0.703 175.281 174.700 -0.203 0.000 0.981 373 T CA -0.486 61.446 62.100 -0.281 0.000 0.955 373 T CB 1.393 70.050 68.868 -0.351 0.000 1.060 373 T HN 0.895 nan 8.240 nan 0.000 0.531 374 K N 0.417 120.608 120.400 -0.349 0.000 2.155 374 K HA -0.129 4.188 4.320 -0.005 0.000 0.203 374 K C 1.999 178.403 176.600 -0.326 0.000 1.052 374 K CA 1.432 57.328 56.287 -0.653 0.000 0.948 374 K CB -0.247 31.658 32.500 -0.993 0.000 0.728 374 K HN 0.777 nan 8.250 nan 0.000 0.448 375 D N 1.004 121.276 120.400 -0.213 0.000 2.097 375 D HA -0.237 4.400 4.640 -0.005 0.000 0.195 375 D C 1.975 178.202 176.300 -0.121 0.000 0.989 375 D CA 1.150 55.065 54.000 -0.142 0.000 0.827 375 D CB -0.561 40.167 40.800 -0.120 0.000 0.966 375 D HN 0.262 nan 8.370 nan 0.000 0.456 376 L N 0.668 121.813 121.223 -0.130 0.000 2.093 376 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 376 L C 2.970 179.799 176.870 -0.068 0.000 1.085 376 L CA 1.037 55.821 54.840 -0.093 0.000 0.755 376 L CB -0.494 41.502 42.059 -0.105 0.000 0.904 376 L HN 0.079 nan 8.230 nan 0.000 0.435 377 A N 0.338 123.113 122.820 -0.075 0.000 1.858 377 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 377 A C 2.578 180.136 177.584 -0.043 0.000 1.190 377 A CA 1.788 53.802 52.037 -0.038 0.000 0.617 377 A CB -0.798 18.197 19.000 -0.008 0.000 0.827 377 A HN 0.388 nan 8.150 nan 0.000 0.443 378 A N -0.896 121.882 122.820 -0.071 0.000 1.948 378 A HA -0.251 4.066 4.320 -0.005 0.000 0.220 378 A C 2.301 179.861 177.584 -0.040 0.000 1.177 378 A CA 1.929 53.932 52.037 -0.057 0.000 0.636 378 A CB -1.414 17.543 19.000 -0.073 0.000 0.815 378 A HN 0.643 nan 8.150 nan 0.000 0.449 379 C N -0.834 118.441 119.300 -0.042 0.000 2.429 379 C HA -0.061 4.396 4.460 -0.005 0.000 0.277 379 C C 2.557 177.534 174.990 -0.022 0.000 1.262 379 C CA 0.986 59.986 59.018 -0.030 0.000 1.733 379 C CB -1.294 26.429 27.740 -0.029 0.000 2.010 379 C HN 0.646 nan 8.230 nan 0.000 0.483 380 I N 0.267 120.825 120.570 -0.020 0.000 2.333 380 I HA -0.121 4.046 4.170 -0.005 0.000 0.246 380 I C 2.455 178.564 176.117 -0.013 0.000 1.106 380 I CA 1.490 62.781 61.300 -0.014 0.000 1.411 380 I CB -0.393 37.600 38.000 -0.011 0.000 1.082 380 I HN 0.353 nan 8.210 nan 0.000 0.420 381 K N 0.335 120.727 120.400 -0.013 0.000 2.225 381 K HA 0.352 4.669 4.320 -0.005 0.000 0.204 381 K C 0.542 177.135 176.600 -0.012 0.000 1.047 381 K CA 0.654 56.935 56.287 -0.009 0.000 0.970 381 K CB 0.508 33.007 32.500 -0.002 0.000 0.939 381 K HN 0.350 nan 8.250 nan 0.000 0.472 382 G N 1.027 109.818 108.800 -0.016 0.000 2.697 382 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.684 382 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.684 382 G C -0.015 174.875 174.900 -0.017 0.000 1.274 382 G CA -0.922 44.168 45.100 -0.017 0.000 0.806 382 G HN -0.059 nan 8.290 nan 0.000 0.644 383 L N 1.672 122.882 121.223 -0.022 0.000 1.991 383 L HA -0.110 4.228 4.340 -0.005 0.000 0.221 383 L C 0.623 177.486 176.870 -0.012 0.000 1.079 383 L CA 3.255 58.081 54.840 -0.023 0.000 0.778 383 L CB -1.933 40.112 42.059 -0.023 0.000 0.893 383 L HN 0.565 nan 8.230 nan 0.000 0.437 384 P HA -0.060 nan 4.420 nan 0.000 0.226 384 P C 0.723 178.026 177.300 0.004 0.000 1.153 384 P CA 0.982 64.081 63.100 -0.001 0.000 0.777 384 P CB 0.003 31.701 31.700 -0.003 0.000 0.794 385 N N -0.758 117.943 118.700 0.003 0.000 2.251 385 N HA 0.089 4.826 4.740 -0.005 0.000 0.217 385 N C -0.435 175.085 175.510 0.017 0.000 1.124 385 N CA 0.120 53.174 53.050 0.008 0.000 0.843 385 N CB 0.967 39.455 38.487 0.002 0.000 1.024 385 N HN 0.046 nan 8.380 nan 0.000 0.501 386 V N 1.385 121.315 119.914 0.026 0.000 2.427 386 V HA 0.266 4.383 4.120 -0.005 0.000 0.286 386 V C 0.134 176.285 176.094 0.094 0.000 1.034 386 V CA -0.566 61.768 62.300 0.056 0.000 0.893 386 V CB 1.926 33.771 31.823 0.036 0.000 0.982 386 V HN 0.067 nan 8.190 nan 0.000 0.452 387 Q N 1.959 121.826 119.800 0.112 0.000 2.359 387 Q HA 0.469 4.806 4.340 -0.005 0.000 0.275 387 Q C 0.744 176.814 176.000 0.118 0.000 1.082 387 Q CA -0.988 54.874 55.803 0.098 0.000 0.849 387 Q CB 2.084 30.844 28.738 0.037 0.000 1.377 387 Q HN 0.549 nan 8.270 nan 0.000 0.452 388 R N 0.667 121.179 120.500 0.019 0.000 2.103 388 R HA -0.159 4.178 4.340 -0.005 0.000 0.242 388 R C 1.724 177.814 176.300 -0.350 0.000 1.142 388 R CA 2.508 58.461 56.100 -0.245 0.000 0.960 388 R CB -0.545 29.657 30.300 -0.164 0.000 0.858 388 R HN 0.723 nan 8.270 nan 0.000 0.439 389 S N -0.316 115.293 115.700 -0.152 0.000 2.537 389 S HA -0.076 4.391 4.470 -0.005 0.000 0.240 389 S C 0.816 175.356 174.600 -0.100 0.000 0.981 389 S CA 1.159 59.288 58.200 -0.118 0.000 0.948 389 S CB -0.085 63.078 63.200 -0.062 0.000 0.759 389 S HN 0.324 nan 8.310 nan 0.000 0.531 390 D N 0.179 120.540 120.400 -0.065 0.000 2.367 390 D HA 0.209 4.846 4.640 -0.005 0.000 0.207 390 D C 0.202 176.554 176.300 0.087 0.000 1.034 390 D CA 0.360 54.373 54.000 0.022 0.000 0.861 390 D CB 0.325 41.182 40.800 0.096 0.000 0.943 390 D HN 0.733 nan 8.370 nan 0.000 0.515 391 Y N -1.429 118.863 120.300 -0.014 0.000 2.625 391 Y HA 0.589 5.136 4.550 -0.005 0.000 0.338 391 Y C -1.473 174.453 175.900 0.044 0.000 1.123 391 Y CA -1.412 56.685 58.100 -0.005 0.000 1.046 391 Y CB 0.742 39.184 38.460 -0.029 0.000 1.299 391 Y HN -0.368 nan 8.280 nan 0.000 0.464 392 L N 3.378 124.750 121.223 0.248 0.000 2.331 392 L HA 0.450 4.787 4.340 -0.005 0.000 0.275 392 L C -0.034 177.026 176.870 0.316 0.000 1.022 392 L CA -1.116 53.857 54.840 0.223 0.000 0.812 392 L CB 1.608 43.859 42.059 0.321 0.000 1.257 392 L HN 0.882 nan 8.230 nan 0.000 0.435 393 N N -0.222 118.636 118.700 0.263 0.000 2.408 393 N HA 0.097 4.835 4.740 -0.005 0.000 0.260 393 N C 0.416 176.072 175.510 0.245 0.000 1.242 393 N CA -0.438 52.782 53.050 0.284 0.000 0.959 393 N CB 0.919 39.573 38.487 0.278 0.000 1.201 393 N HN 0.518 nan 8.380 nan 0.000 0.511 394 T N 0.561 115.207 114.554 0.154 0.000 2.649 394 T HA -0.180 4.167 4.350 -0.005 0.000 0.268 394 T C 1.346 175.996 174.700 -0.083 0.000 1.036 394 T CA 1.797 63.876 62.100 -0.035 0.000 1.157 394 T CB -0.462 68.228 68.868 -0.297 0.000 0.861 394 T HN 0.502 nan 8.240 nan 0.000 0.445 395 F N 0.991 121.036 119.950 0.159 0.000 2.367 395 F HA 0.144 4.669 4.527 -0.004 0.000 0.298 395 F C 2.502 178.372 175.800 0.117 0.000 1.094 395 F CA 0.416 58.490 58.000 0.123 0.000 1.409 395 F CB -0.300 38.765 39.000 0.108 0.000 1.064 395 F HN 0.188 nan 8.300 nan 0.000 0.528 396 E N -0.212 120.172 120.200 0.307 0.000 2.046 396 E HA -0.191 4.156 4.350 -0.005 0.000 0.190 396 E C 1.983 178.720 176.600 0.228 0.000 0.982 396 E CA 1.017 57.556 56.400 0.232 0.000 0.800 396 E CB -0.321 29.513 29.700 0.223 0.000 0.756 396 E HN 0.333 nan 8.360 nan 0.000 0.449 397 F N 1.328 121.338 119.950 0.099 0.000 2.171 397 F HA -0.222 4.302 4.527 -0.005 0.000 0.300 397 F C 2.121 177.941 175.800 0.034 0.000 1.090 397 F CA 1.180 59.226 58.000 0.076 0.000 1.293 397 F CB -0.062 38.987 39.000 0.082 0.000 1.013 397 F HN -0.019 nan 8.300 nan 0.000 0.486 398 M N 0.086 119.688 119.600 0.005 0.000 2.080 398 M HA -0.229 4.248 4.480 -0.005 0.000 0.260 398 M C 2.003 178.239 176.300 -0.108 0.000 1.068 398 M CA 1.597 56.837 55.300 -0.101 0.000 1.109 398 M CB -1.439 31.151 32.600 -0.016 0.000 1.342 398 M HN 0.113 nan 8.290 nan 0.000 0.405 399 D N 0.156 120.542 120.400 -0.024 0.000 2.106 399 D HA -0.196 4.441 4.640 -0.005 0.000 0.191 399 D C 1.946 178.187 176.300 -0.099 0.000 0.997 399 D CA 1.461 55.444 54.000 -0.029 0.000 0.834 399 D CB -0.209 40.604 40.800 0.020 0.000 0.956 399 D HN 0.150 nan 8.370 nan 0.000 0.448 400 K N 0.760 121.081 120.400 -0.132 0.000 2.059 400 K HA -0.153 4.164 4.320 -0.005 0.000 0.212 400 K C 2.297 178.740 176.600 -0.261 0.000 1.050 400 K CA 0.954 57.107 56.287 -0.224 0.000 0.927 400 K CB -0.714 31.640 32.500 -0.243 0.000 0.714 400 K HN 0.091 nan 8.250 nan 0.000 0.447 401 L N -0.722 120.302 121.223 -0.332 0.000 1.989 401 L HA -0.127 4.210 4.340 -0.005 0.000 0.211 401 L C 2.444 179.196 176.870 -0.196 0.000 1.071 401 L CA 1.855 56.508 54.840 -0.312 0.000 0.749 401 L CB -0.918 40.904 42.059 -0.395 0.000 0.890 401 L HN 0.482 nan 8.230 nan 0.000 0.431 402 G N -1.020 107.695 108.800 -0.142 0.000 2.440 402 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.218 402 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.218 402 G C 1.446 176.325 174.900 -0.035 0.000 1.154 402 G CA 0.767 45.834 45.100 -0.054 0.000 0.767 402 G HN 0.422 nan 8.290 nan 0.000 0.552 403 E N 0.375 120.534 120.200 -0.068 0.000 2.028 403 E HA -0.098 4.249 4.350 -0.005 0.000 0.191 403 E C 2.427 178.982 176.600 -0.075 0.000 0.988 403 E CA 0.948 57.313 56.400 -0.060 0.000 0.799 403 E CB -0.188 29.464 29.700 -0.080 0.000 0.755 403 E HN 0.481 nan 8.360 nan 0.000 0.447 404 N N 0.510 119.138 118.700 -0.120 0.000 2.223 404 N HA -0.155 4.582 4.740 -0.005 0.000 0.185 404 N C 1.754 177.193 175.510 -0.117 0.000 1.016 404 N CA 0.340 53.317 53.050 -0.121 0.000 0.863 404 N CB 0.020 38.416 38.487 -0.151 0.000 0.983 404 N HN 0.022 nan 8.380 nan 0.000 0.429 405 L N 1.671 122.813 121.223 -0.135 0.000 2.027 405 L HA -0.102 4.235 4.340 -0.005 0.000 0.206 405 L C 1.990 178.772 176.870 -0.145 0.000 1.074 405 L CA 1.801 56.531 54.840 -0.183 0.000 0.745 405 L CB -0.506 41.421 42.059 -0.220 0.000 0.898 405 L HN -0.013 nan 8.230 nan 0.000 0.433 406 K N -0.619 119.763 120.400 -0.030 0.000 2.147 406 K HA -0.169 4.148 4.320 -0.005 0.000 0.205 406 K C 1.984 178.595 176.600 0.019 0.000 1.049 406 K CA 1.354 57.677 56.287 0.061 0.000 0.936 406 K CB -0.034 32.539 32.500 0.122 0.000 0.722 406 K HN 0.306 nan 8.250 nan 0.000 0.446 407 I N 1.765 122.326 120.570 -0.015 0.000 2.113 407 I HA -0.275 3.892 4.170 -0.005 0.000 0.238 407 I C 2.379 178.487 176.117 -0.015 0.000 1.070 407 I CA 1.489 62.780 61.300 -0.014 0.000 1.332 407 I CB -1.287 36.696 38.000 -0.030 0.000 1.044 407 I HN 0.159 nan 8.210 nan 0.000 0.402 408 K N 1.358 121.732 120.400 -0.043 0.000 2.113 408 K HA -0.164 4.154 4.320 -0.005 0.000 0.208 408 K C 2.071 178.669 176.600 -0.005 0.000 1.047 408 K CA 1.557 57.819 56.287 -0.040 0.000 0.928 408 K CB -0.482 31.959 32.500 -0.098 0.000 0.716 408 K HN 0.300 nan 8.250 nan 0.000 0.446 409 L N -0.248 120.964 121.223 -0.018 0.000 2.217 409 L HA -0.027 4.310 4.340 -0.005 0.000 0.211 409 L C 2.457 179.375 176.870 0.079 0.000 1.107 409 L CA 0.879 55.743 54.840 0.040 0.000 0.783 409 L CB -0.488 41.572 42.059 0.002 0.000 0.919 409 L HN 0.334 nan 8.230 nan 0.000 0.442 410 A N -0.172 122.681 122.820 0.055 0.000 1.873 410 A HA -0.232 4.085 4.320 -0.005 0.000 0.215 410 A C 2.151 179.764 177.584 0.047 0.000 1.186 410 A CA 1.395 53.463 52.037 0.052 0.000 0.616 410 A CB -0.398 18.625 19.000 0.039 0.000 0.823 410 A HN 0.448 nan 8.150 nan 0.000 0.442 411 Q N -0.568 119.258 119.800 0.043 0.000 2.436 411 Q HA 0.172 4.509 4.340 -0.005 0.000 0.209 411 Q C 2.072 178.107 176.000 0.057 0.000 0.965 411 Q CA 0.711 56.538 55.803 0.041 0.000 0.910 411 Q CB -0.252 28.506 28.738 0.033 0.000 0.980 411 Q HN 0.681 nan 8.270 nan 0.000 0.491 412 A N 0.959 123.835 122.820 0.093 0.000 1.929 412 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 412 A C 1.904 179.514 177.584 0.044 0.000 1.176 412 A CA 1.089 53.211 52.037 0.142 0.000 0.628 412 A CB -0.149 19.053 19.000 0.337 0.000 0.816 412 A HN 0.032 nan 8.150 nan 0.000 0.444 413 K N -0.768 119.659 120.400 0.045 0.000 2.362 413 K HA -0.044 4.273 4.320 -0.005 0.000 0.202 413 K C 0.242 176.834 176.600 -0.014 0.000 1.045 413 K CA 0.600 56.894 56.287 0.010 0.000 0.936 413 K CB -0.633 31.883 32.500 0.026 0.000 0.747 413 K HN 0.471 nan 8.250 nan 0.000 0.467 414 L N 0.000 121.218 121.223 -0.008 0.000 2.949 414 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 414 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 414 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502