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 1v4v_1_A DATA FIRST_RESID 4 DATA SEQUENCE GXKRVVLAFG TRPEATKXAP VYLALRGIPG LKPLVLLTGQ HREQLRQALS DATA SEQUENCE LFGIQEDRNL DVXQERQALP DLAARILPQA ARALKEXGAD YVLVHGDTLT DATA SEQUENCE TFAVAWAAFL EGIPVGHVEA GLRSGNLKEP FPEEANRRLT DVLTDLDFAP DATA SEQUENCE TPLAKANLLK EGKREEGILV TGQTGVDAVL LAAKLGRLPE GLPEGPYVTV DATA SEQUENCE TXHRRENWPL LSDLAQALKR VAEAFPHLTF VYPVHLNPVV REAVFPVLKG DATA SEQUENCE VRNFVLLDPL EYGSXAALXR ASLLLVTDSG GLQEEGAALG VPVVVLRNVT DATA SEQUENCE ERPEGLKAGI LKLAGTDPEG VYRVVKGLLE NPEELSRXRK AKNPYGDGKA DATA SEQUENCE GLXVARGVAW RLGLGPRPED WLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.899 174.900 -0.002 0.000 0.946 4 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 7 R N 0.902 121.424 120.500 0.037 0.000 2.494 7 R HA 0.638 4.978 4.340 0.000 0.000 0.305 7 R C -0.538 175.806 176.300 0.074 0.000 0.959 7 R CA -1.052 55.072 56.100 0.041 0.000 0.864 7 R CB 1.851 32.171 30.300 0.034 0.000 1.159 7 R HN 0.187 nan 8.270 nan 0.000 0.446 8 V N 3.983 123.940 119.914 0.072 0.000 2.350 8 V HA 0.241 4.361 4.120 0.000 0.000 0.285 8 V C -0.100 176.066 176.094 0.120 0.000 1.014 8 V CA -0.846 61.526 62.300 0.120 0.000 0.831 8 V CB 1.793 33.667 31.823 0.085 0.000 1.000 8 V HN 0.474 nan 8.190 nan 0.000 0.433 9 V N 6.690 126.682 119.914 0.131 0.000 2.432 9 V HA 0.393 4.513 4.120 0.000 0.000 0.275 9 V C -0.191 175.988 176.094 0.141 0.000 1.043 9 V CA -0.453 61.913 62.300 0.110 0.000 0.925 9 V CB 1.411 33.270 31.823 0.061 0.000 0.985 9 V HN 0.599 nan 8.190 nan 0.000 0.466 10 L N 5.139 126.460 121.223 0.162 0.000 2.265 10 L HA 0.705 5.045 4.340 0.000 0.000 0.289 10 L C 0.427 177.346 176.870 0.082 0.000 1.033 10 L CA 0.150 55.127 54.840 0.229 0.000 0.814 10 L CB 1.321 43.612 42.059 0.386 0.000 1.203 10 L HN 0.731 nan 8.230 nan 0.000 0.423 11 A N 4.734 127.612 122.820 0.097 0.000 2.287 11 A HA 0.890 5.210 4.320 0.000 0.000 0.317 11 A C -0.899 176.727 177.584 0.069 0.000 1.220 11 A CA -0.343 51.653 52.037 -0.068 0.000 0.835 11 A CB 0.270 19.258 19.000 -0.019 0.000 1.180 11 A HN 0.563 nan 8.150 nan 0.000 0.500 12 F N -0.839 119.128 119.950 0.027 0.000 2.713 12 F HA 0.759 5.287 4.527 0.000 0.000 0.311 12 F C 0.394 176.200 175.800 0.010 0.000 1.141 12 F CA -0.483 57.534 58.000 0.028 0.000 0.939 12 F CB 1.309 40.319 39.000 0.016 0.000 1.325 12 F HN 0.515 nan 8.300 nan 0.000 0.453 13 G N -0.306 108.649 108.800 0.259 0.000 3.815 13 G HA2 0.431 4.391 3.960 0.000 0.000 0.265 13 G HA3 0.431 4.391 3.960 0.000 0.000 0.265 13 G C -0.581 174.415 174.900 0.159 0.000 1.026 13 G CA 0.318 45.503 45.100 0.141 0.000 0.868 13 G HN 1.001 nan 8.290 nan 0.000 0.476 14 T N -3.419 111.254 114.554 0.198 0.000 2.906 14 T HA 0.481 4.831 4.350 0.000 0.000 0.295 14 T C 0.971 175.720 174.700 0.080 0.000 1.075 14 T CA -0.666 61.510 62.100 0.126 0.000 1.005 14 T CB 2.502 71.425 68.868 0.092 0.000 1.136 14 T HN -0.041 nan 8.240 nan 0.000 0.498 15 R N 0.691 121.219 120.500 0.045 0.000 2.091 15 R HA -0.003 4.338 4.340 0.000 0.000 0.238 15 R C -0.872 175.361 176.300 -0.112 0.000 1.136 15 R CA 1.667 57.757 56.100 -0.017 0.000 0.959 15 R CB -1.461 28.832 30.300 -0.013 0.000 0.856 15 R HN 0.534 nan 8.270 nan 0.000 0.437 16 P HA -0.143 nan 4.420 nan 0.000 0.217 16 P C 0.523 177.683 177.300 -0.233 0.000 1.150 16 P CA 1.293 64.304 63.100 -0.148 0.000 0.832 16 P CB 0.064 31.723 31.700 -0.067 0.000 0.787 17 E N -0.362 119.718 120.200 -0.201 0.000 2.072 17 E HA -0.112 4.238 4.350 0.000 0.000 0.191 17 E C 2.135 178.322 176.600 -0.689 0.000 0.985 17 E CA 1.093 57.284 56.400 -0.349 0.000 0.801 17 E CB -0.621 29.040 29.700 -0.065 0.000 0.750 17 E HN 0.125 nan 8.360 nan 0.000 0.452 18 A N 1.132 123.544 122.820 -0.681 0.000 1.908 18 A HA -0.218 4.102 4.320 0.000 0.000 0.218 18 A C 2.395 179.532 177.584 -0.745 0.000 1.181 18 A CA 2.060 53.521 52.037 -0.960 0.000 0.627 18 A CB -1.029 17.756 19.000 -0.359 0.000 0.818 18 A HN 0.186 nan 8.150 nan 0.000 0.445 19 T N 0.343 114.581 114.554 -0.527 0.000 2.684 19 T HA -0.074 4.276 4.350 0.000 0.000 0.267 19 T C 1.144 175.522 174.700 -0.536 0.000 1.036 19 T CA 1.442 63.233 62.100 -0.515 0.000 1.148 19 T CB -0.171 68.475 68.868 -0.369 0.000 0.863 19 T HN 0.529 nan 8.240 nan 0.000 0.436 23 P HA -0.060 nan 4.420 nan 0.000 0.218 23 P C 1.542 178.800 177.300 -0.070 0.000 1.149 23 P CA 1.944 64.980 63.100 -0.108 0.000 0.817 23 P CB 0.056 31.684 31.700 -0.119 0.000 0.785 24 V N -1.377 118.482 119.914 -0.092 0.000 2.323 24 V HA -0.254 3.866 4.120 0.000 0.000 0.244 24 V C 2.281 178.370 176.094 -0.009 0.000 1.041 24 V CA 1.601 63.855 62.300 -0.078 0.000 1.025 24 V CB -1.401 30.360 31.823 -0.103 0.000 0.656 24 V HN 0.042 nan 8.190 nan 0.000 0.451 25 Y N 0.771 121.026 120.300 -0.076 0.000 2.114 25 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 25 Y C 2.227 178.117 175.900 -0.017 0.000 1.165 25 Y CA 1.900 59.986 58.100 -0.024 0.000 1.148 25 Y CB -0.260 38.198 38.460 -0.004 0.000 0.972 25 Y HN 0.138 nan 8.280 nan 0.000 0.504 26 L N -0.458 120.850 121.223 0.141 0.000 2.093 26 L HA -0.180 4.160 4.340 0.000 0.000 0.208 26 L C 2.761 179.610 176.870 -0.036 0.000 1.085 26 L CA 1.010 55.889 54.840 0.065 0.000 0.755 26 L CB -0.917 41.218 42.059 0.127 0.000 0.904 26 L HN 0.343 nan 8.230 nan 0.000 0.435 27 A N 0.018 122.814 122.820 -0.040 0.000 1.969 27 A HA -0.108 4.212 4.320 0.000 0.000 0.218 27 A C 2.249 179.786 177.584 -0.079 0.000 1.169 27 A CA 1.181 53.187 52.037 -0.052 0.000 0.635 27 A CB -0.525 18.443 19.000 -0.053 0.000 0.810 27 A HN 0.347 nan 8.150 nan 0.000 0.445 28 L N -1.272 119.880 121.223 -0.119 0.000 2.109 28 L HA -0.085 4.255 4.340 0.000 0.000 0.207 28 L C 2.694 179.468 176.870 -0.159 0.000 1.086 28 L CA 1.309 56.068 54.840 -0.136 0.000 0.760 28 L CB -0.345 41.618 42.059 -0.160 0.000 0.910 28 L HN 0.397 nan 8.230 nan 0.000 0.437 29 R N 0.246 120.611 120.500 -0.225 0.000 2.193 29 R HA -0.112 4.228 4.340 0.000 0.000 0.229 29 R C 1.838 178.080 176.300 -0.097 0.000 1.110 29 R CA 1.127 57.109 56.100 -0.197 0.000 0.988 29 R CB -0.183 29.980 30.300 -0.229 0.000 0.871 29 R HN 0.368 nan 8.270 nan 0.000 0.458 30 G N -0.252 108.504 108.800 -0.073 0.000 3.042 30 G HA2 0.148 4.108 3.960 0.000 0.000 0.212 30 G HA3 0.148 4.108 3.960 0.000 0.000 0.212 30 G C 0.328 175.208 174.900 -0.032 0.000 1.166 30 G CA -0.323 44.753 45.100 -0.040 0.000 0.767 30 G HN 0.113 nan 8.290 nan 0.000 0.546 31 I N 1.600 122.145 120.570 -0.041 0.000 2.312 31 I HA 0.243 4.413 4.170 0.000 0.000 0.290 31 I C -2.327 173.776 176.117 -0.023 0.000 1.008 31 I CA -2.211 59.073 61.300 -0.026 0.000 1.226 31 I CB 2.147 40.131 38.000 -0.027 0.000 1.371 31 I HN -0.159 nan 8.210 nan 0.000 0.468 32 P HA 0.098 nan 4.420 nan 0.000 0.264 32 P C 0.800 178.096 177.300 -0.005 0.000 1.193 32 P CA 0.602 63.698 63.100 -0.008 0.000 0.763 32 P CB 0.677 32.376 31.700 -0.001 0.000 0.810 33 G N 1.834 110.630 108.800 -0.007 0.000 2.194 33 G HA2 -0.192 3.769 3.960 0.000 0.000 0.236 33 G HA3 -0.192 3.769 3.960 0.000 0.000 0.236 33 G C -0.227 174.668 174.900 -0.007 0.000 0.987 33 G CA -0.411 44.687 45.100 -0.003 0.000 0.635 33 G HN 0.459 nan 8.290 nan 0.000 0.520 34 L N -0.175 121.038 121.223 -0.018 0.000 2.354 34 L HA 0.772 5.112 4.340 0.000 0.000 0.269 34 L C -0.064 176.781 176.870 -0.041 0.000 1.005 34 L CA -1.035 53.789 54.840 -0.026 0.000 0.819 34 L CB 2.360 44.397 42.059 -0.037 0.000 1.311 34 L HN 0.121 nan 8.230 nan 0.000 0.423 35 K N 4.230 124.608 120.400 -0.038 0.000 2.578 35 K HA 0.490 4.810 4.320 0.000 0.000 0.250 35 K C -2.757 173.808 176.600 -0.058 0.000 0.955 35 K CA -1.435 54.820 56.287 -0.053 0.000 0.825 35 K CB 2.390 34.878 32.500 -0.020 0.000 1.151 35 K HN 0.166 nan 8.250 nan 0.000 0.432 36 P HA 0.299 nan 4.420 nan 0.000 0.282 36 P C -1.012 176.322 177.300 0.057 0.000 1.249 36 P CA -0.526 62.499 63.100 -0.124 0.000 0.806 36 P CB 1.366 32.782 31.700 -0.473 0.000 0.984 37 L N 1.554 122.882 121.223 0.176 0.000 2.393 37 L HA 0.569 4.909 4.340 0.000 0.000 0.260 37 L C -0.492 176.500 176.870 0.203 0.000 1.002 37 L CA -1.309 53.654 54.840 0.205 0.000 0.818 37 L CB 2.536 44.653 42.059 0.098 0.000 1.369 37 L HN 0.061 nan 8.230 nan 0.000 0.412 38 V N 2.732 122.712 119.914 0.110 0.000 2.448 38 V HA 0.422 4.542 4.120 0.000 0.000 0.295 38 V C -0.745 175.260 176.094 -0.148 0.000 1.025 38 V CA -0.507 61.767 62.300 -0.044 0.000 0.859 38 V CB 2.076 33.836 31.823 -0.106 0.000 0.988 38 V HN 0.432 nan 8.190 nan 0.000 0.431 39 L N 6.820 127.900 121.223 -0.239 0.000 2.294 39 L HA 0.586 4.926 4.340 0.000 0.000 0.283 39 L C -0.591 176.059 176.870 -0.366 0.000 1.015 39 L CA 0.104 54.812 54.840 -0.219 0.000 0.831 39 L CB 1.074 43.052 42.059 -0.136 0.000 1.217 39 L HN 0.513 nan 8.230 nan 0.000 0.420 40 L N 4.506 125.545 121.223 -0.306 0.000 2.371 40 L HA 0.405 4.745 4.340 0.000 0.000 0.272 40 L C 0.933 177.695 176.870 -0.180 0.000 1.124 40 L CA -0.008 54.649 54.840 -0.305 0.000 0.816 40 L CB 1.251 43.199 42.059 -0.186 0.000 1.129 40 L HN 0.819 nan 8.230 nan 0.000 0.448 41 T N -2.251 112.219 114.554 -0.140 0.000 3.111 41 T HA 0.262 4.612 4.350 0.000 0.000 0.284 41 T C 0.506 175.177 174.700 -0.048 0.000 0.983 41 T CA -0.027 62.027 62.100 -0.077 0.000 0.900 41 T CB 0.512 69.348 68.868 -0.053 0.000 1.132 41 T HN 0.628 nan 8.240 nan 0.000 0.531 42 G N 0.678 109.450 108.800 -0.046 0.000 2.671 42 G HA2 0.474 4.435 3.960 0.000 0.000 0.275 42 G HA3 0.474 4.435 3.960 0.000 0.000 0.275 42 G C 0.314 175.145 174.900 -0.115 0.000 1.368 42 G CA -0.612 44.455 45.100 -0.056 0.000 1.044 42 G HN 0.301 nan 8.290 nan 0.000 0.543 43 Q N -0.955 118.704 119.800 -0.235 0.000 2.376 43 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 43 Q C -0.147 175.585 176.000 -0.446 0.000 0.921 43 Q CA 0.571 56.141 55.803 -0.387 0.000 0.911 43 Q CB 0.372 28.770 28.738 -0.568 0.000 1.032 43 Q HN 0.457 nan 8.270 nan 0.000 0.510 44 H N 0.170 119.249 119.070 0.015 0.000 2.439 44 H HA 0.217 4.773 4.556 0.000 0.000 0.239 44 H C 0.451 175.788 175.328 0.014 0.000 1.432 44 H CA -0.211 55.846 56.048 0.015 0.000 1.373 44 H CB 0.411 30.185 29.762 0.019 0.000 1.463 44 H HN 0.167 nan 8.280 nan 0.000 0.530 45 R N 1.391 121.936 120.500 0.075 0.000 2.097 45 R HA -0.214 4.126 4.340 0.000 0.000 0.236 45 R C 1.665 177.999 176.300 0.056 0.000 1.135 45 R CA 1.978 58.104 56.100 0.043 0.000 0.934 45 R CB 0.246 30.556 30.300 0.016 0.000 0.846 45 R HN 0.274 nan 8.270 nan 0.000 0.431 46 E N 0.425 120.660 120.200 0.058 0.000 2.118 46 E HA -0.247 4.103 4.350 0.000 0.000 0.195 46 E C 1.948 178.577 176.600 0.049 0.000 0.992 46 E CA 1.742 58.169 56.400 0.044 0.000 0.804 46 E CB -0.113 29.608 29.700 0.036 0.000 0.741 46 E HN 0.487 nan 8.360 nan 0.000 0.458 47 Q N -0.634 119.207 119.800 0.069 0.000 2.050 47 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 47 Q C 2.070 178.111 176.000 0.067 0.000 0.980 47 Q CA 1.429 57.265 55.803 0.054 0.000 0.840 47 Q CB -0.188 28.580 28.738 0.049 0.000 0.898 47 Q HN 0.358 nan 8.270 nan 0.000 0.424 48 L N 0.727 122.008 121.223 0.096 0.000 2.156 48 L HA -0.051 4.289 4.340 0.000 0.000 0.208 48 L C 2.268 179.194 176.870 0.093 0.000 1.095 48 L CA 1.497 56.401 54.840 0.106 0.000 0.770 48 L CB -0.360 41.777 42.059 0.131 0.000 0.914 48 L HN 0.106 nan 8.230 nan 0.000 0.439 49 R N -1.213 119.327 120.500 0.067 0.000 2.096 49 R HA -0.207 4.133 4.340 0.000 0.000 0.235 49 R C 2.255 178.583 176.300 0.047 0.000 1.127 49 R CA 1.530 57.659 56.100 0.049 0.000 0.968 49 R CB -0.093 30.226 30.300 0.032 0.000 0.861 49 R HN 0.347 nan 8.270 nan 0.000 0.440 50 Q N -0.435 119.391 119.800 0.042 0.000 2.187 50 Q HA 0.044 4.384 4.340 0.000 0.000 0.199 50 Q C 1.694 177.718 176.000 0.039 0.000 0.957 50 Q CA 1.530 57.351 55.803 0.030 0.000 0.857 50 Q CB 0.043 28.791 28.738 0.018 0.000 0.929 50 Q HN 0.365 nan 8.270 nan 0.000 0.453 51 A N -0.158 122.699 122.820 0.062 0.000 1.930 51 A HA -0.088 4.232 4.320 0.000 0.000 0.217 51 A C 1.902 179.591 177.584 0.176 0.000 1.175 51 A CA 1.048 53.140 52.037 0.091 0.000 0.627 51 A CB -0.590 18.461 19.000 0.085 0.000 0.815 51 A HN 0.421 nan 8.150 nan 0.000 0.443 52 L N -0.197 121.127 121.223 0.168 0.000 2.376 52 L HA -0.090 4.250 4.340 0.000 0.000 0.219 52 L C 2.599 179.576 176.870 0.178 0.000 1.133 52 L CA 0.743 55.717 54.840 0.224 0.000 0.816 52 L CB -0.245 41.885 42.059 0.118 0.000 0.933 52 L HN 0.306 nan 8.230 nan 0.000 0.449 53 S N 0.429 116.176 115.700 0.080 0.000 2.370 53 S HA -0.215 4.255 4.470 0.000 0.000 0.226 53 S C 1.895 176.475 174.600 -0.033 0.000 1.033 53 S CA 1.438 59.652 58.200 0.023 0.000 1.011 53 S CB -0.337 62.865 63.200 0.002 0.000 0.852 53 S HN 0.334 nan 8.310 nan 0.000 0.457 54 L N 1.117 122.257 121.223 -0.140 0.000 2.043 54 L HA -0.085 4.256 4.340 0.000 0.000 0.212 54 L C 1.410 178.043 176.870 -0.394 0.000 1.075 54 L CA 1.879 56.508 54.840 -0.351 0.000 0.752 54 L CB -0.669 41.010 42.059 -0.633 0.000 0.891 54 L HN 0.290 nan 8.230 nan 0.000 0.432 55 F N 0.354 120.310 119.950 0.010 0.000 2.797 55 F HA 0.382 4.909 4.527 0.000 0.000 0.302 55 F C 1.750 177.558 175.800 0.014 0.000 1.130 55 F CA 0.303 58.310 58.000 0.011 0.000 1.387 55 F CB -0.718 38.281 39.000 -0.002 0.000 1.107 55 F HN 0.177 nan 8.300 nan 0.000 0.577 56 G N 1.799 110.671 108.800 0.120 0.000 2.272 56 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 56 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 56 G C -0.189 174.765 174.900 0.090 0.000 1.067 56 G CA -0.094 45.060 45.100 0.089 0.000 0.902 56 G HN 0.389 nan 8.290 nan 0.000 0.500 57 I N -0.140 120.461 120.570 0.051 0.000 2.509 57 I HA 0.457 4.627 4.170 0.000 0.000 0.293 57 I C -0.268 175.811 176.117 -0.063 0.000 1.020 57 I CA -1.051 60.196 61.300 -0.090 0.000 1.088 57 I CB 1.900 39.723 38.000 -0.294 0.000 1.267 57 I HN 0.032 nan 8.210 nan 0.000 0.430 58 Q N 5.073 124.828 119.800 -0.075 0.000 2.377 58 Q HA 0.373 4.713 4.340 0.000 0.000 0.271 58 Q C -0.674 175.294 176.000 -0.053 0.000 1.077 58 Q CA -0.842 54.943 55.803 -0.031 0.000 0.820 58 Q CB 2.361 31.102 28.738 0.006 0.000 1.347 58 Q HN 0.592 nan 8.270 nan 0.000 0.444 59 E N 1.566 121.742 120.200 -0.040 0.000 2.349 59 E HA 0.120 4.470 4.350 0.000 0.000 0.262 59 E C -0.770 175.813 176.600 -0.029 0.000 1.088 59 E CA -0.083 56.282 56.400 -0.059 0.000 0.899 59 E CB 1.024 30.675 29.700 -0.080 0.000 1.044 59 E HN 0.469 nan 8.360 nan 0.000 0.420 60 D N 0.833 121.216 120.400 -0.028 0.000 2.380 60 D HA 0.083 4.723 4.640 0.000 0.000 0.212 60 D C 0.508 176.794 176.300 -0.024 0.000 1.021 60 D CA 0.343 54.339 54.000 -0.007 0.000 0.884 60 D CB 0.917 41.727 40.800 0.017 0.000 1.001 60 D HN 0.378 nan 8.370 nan 0.000 0.506 61 R N -0.085 120.387 120.500 -0.048 0.000 2.692 61 R HA 0.328 4.668 4.340 0.000 0.000 0.269 61 R C -1.913 174.343 176.300 -0.074 0.000 1.030 61 R CA -0.549 55.521 56.100 -0.051 0.000 0.882 61 R CB 1.482 31.755 30.300 -0.045 0.000 1.250 61 R HN -0.209 nan 8.270 nan 0.000 0.465 62 N N 1.325 119.987 118.700 -0.062 0.000 2.225 62 N HA 0.436 5.176 4.740 0.000 0.000 0.298 62 N C -1.201 174.273 175.510 -0.060 0.000 1.076 62 N CA -0.676 52.333 53.050 -0.069 0.000 0.792 62 N CB 1.941 40.396 38.487 -0.054 0.000 1.498 62 N HN 0.298 nan 8.380 nan 0.000 0.474 63 L N 0.188 121.372 121.223 -0.065 0.000 2.421 63 L HA 0.367 4.707 4.340 0.000 0.000 0.263 63 L C 0.077 176.919 176.870 -0.047 0.000 1.122 63 L CA -0.501 54.306 54.840 -0.055 0.000 0.804 63 L CB 0.633 42.658 42.059 -0.057 0.000 1.150 63 L HN 0.531 nan 8.230 nan 0.000 0.457 64 D N 1.479 121.855 120.400 -0.040 0.000 2.428 64 D HA 0.378 5.018 4.640 0.000 0.000 0.221 64 D C -0.634 175.645 176.300 -0.035 0.000 1.123 64 D CA -0.098 53.881 54.000 -0.034 0.000 0.869 64 D CB 0.966 41.749 40.800 -0.028 0.000 1.032 64 D HN 0.066 nan 8.370 nan 0.000 0.506 68 E N 1.028 121.232 120.200 0.006 0.000 2.404 68 E HA 0.209 4.560 4.350 0.000 0.000 0.261 68 E C -0.134 176.473 176.600 0.012 0.000 1.074 68 E CA -0.582 55.826 56.400 0.014 0.000 0.917 68 E CB 0.936 30.644 29.700 0.013 0.000 0.965 68 E HN 0.096 nan 8.360 nan 0.000 0.433 69 R N 1.227 121.739 120.500 0.019 0.000 2.698 69 R HA -0.051 4.289 4.340 0.000 0.000 0.266 69 R C -0.499 175.812 176.300 0.018 0.000 1.026 69 R CA 0.410 56.522 56.100 0.021 0.000 1.102 69 R CB 0.563 30.879 30.300 0.026 0.000 0.978 69 R HN 0.765 nan 8.270 nan 0.000 0.436 70 Q N 2.131 121.942 119.800 0.019 0.000 2.353 70 Q HA 0.431 4.771 4.340 0.000 0.000 0.275 70 Q C -1.620 174.395 176.000 0.025 0.000 1.029 70 Q CA -0.728 55.087 55.803 0.019 0.000 0.848 70 Q CB 1.976 30.722 28.738 0.014 0.000 1.390 70 Q HN 0.809 nan 8.270 nan 0.000 0.401 71 A N 3.375 126.213 122.820 0.030 0.000 2.531 71 A HA 0.134 4.454 4.320 0.000 0.000 0.236 71 A C 0.969 178.576 177.584 0.038 0.000 1.062 71 A CA -0.027 52.033 52.037 0.039 0.000 0.760 71 A CB 0.035 19.060 19.000 0.040 0.000 0.995 71 A HN 0.941 nan 8.150 nan 0.000 0.501 72 L N 2.143 123.391 121.223 0.042 0.000 2.013 72 L HA -0.166 4.174 4.340 0.000 0.000 0.212 72 L C -0.479 176.418 176.870 0.046 0.000 1.073 72 L CA 1.844 56.703 54.840 0.032 0.000 0.753 72 L CB -1.587 40.480 42.059 0.013 0.000 0.890 72 L HN 0.520 nan 8.230 nan 0.000 0.432 73 P HA -0.135 nan 4.420 nan 0.000 0.217 73 P C 0.986 178.321 177.300 0.058 0.000 1.150 73 P CA 1.289 64.428 63.100 0.065 0.000 0.832 73 P CB -0.005 31.733 31.700 0.064 0.000 0.787 74 D N -0.827 119.600 120.400 0.045 0.000 2.144 74 D HA -0.111 4.529 4.640 0.000 0.000 0.200 74 D C 1.917 178.235 176.300 0.031 0.000 0.978 74 D CA 0.867 54.888 54.000 0.035 0.000 0.833 74 D CB -0.537 40.280 40.800 0.028 0.000 0.961 74 D HN 0.076 nan 8.370 nan 0.000 0.470 75 L N 1.443 122.685 121.223 0.031 0.000 2.017 75 L HA -0.098 4.242 4.340 0.000 0.000 0.208 75 L C 2.258 179.149 176.870 0.035 0.000 1.073 75 L CA 1.921 56.776 54.840 0.025 0.000 0.745 75 L CB -0.781 41.291 42.059 0.021 0.000 0.894 75 L HN -0.054 nan 8.230 nan 0.000 0.432 76 A N -0.321 122.534 122.820 0.057 0.000 1.908 76 A HA -0.151 4.170 4.320 0.000 0.000 0.218 76 A C 2.451 180.077 177.584 0.070 0.000 1.181 76 A CA 2.036 54.124 52.037 0.085 0.000 0.627 76 A CB -1.281 17.803 19.000 0.140 0.000 0.818 76 A HN 0.626 nan 8.150 nan 0.000 0.445 77 A N -0.439 122.417 122.820 0.061 0.000 1.969 77 A HA -0.119 4.201 4.320 0.000 0.000 0.218 77 A C 2.176 179.766 177.584 0.009 0.000 1.169 77 A CA 1.900 53.960 52.037 0.038 0.000 0.635 77 A CB -0.398 18.625 19.000 0.038 0.000 0.810 77 A HN 0.542 nan 8.150 nan 0.000 0.445 78 R N -0.413 120.093 120.500 0.009 0.000 2.090 78 R HA -0.015 4.325 4.340 0.000 0.000 0.228 78 R C 1.676 177.967 176.300 -0.016 0.000 1.110 78 R CA 1.471 57.568 56.100 -0.005 0.000 0.973 78 R CB -0.239 30.059 30.300 -0.003 0.000 0.869 78 R HN 0.425 nan 8.270 nan 0.000 0.440 79 I N 0.360 120.924 120.570 -0.010 0.000 2.277 79 I HA -0.145 4.025 4.170 0.000 0.000 0.243 79 I C 2.072 178.164 176.117 -0.042 0.000 1.094 79 I CA 0.605 61.892 61.300 -0.022 0.000 1.393 79 I CB -1.163 36.831 38.000 -0.010 0.000 1.078 79 I HN 0.238 nan 8.210 nan 0.000 0.417 80 L N 2.074 123.271 121.223 -0.043 0.000 1.978 80 L HA -0.179 4.161 4.340 0.000 0.000 0.218 80 L C -0.449 176.349 176.870 -0.121 0.000 1.075 80 L CA 2.705 57.489 54.840 -0.094 0.000 0.767 80 L CB -1.980 40.012 42.059 -0.111 0.000 0.890 80 L HN 0.094 nan 8.230 nan 0.000 0.434 81 P HA -0.198 nan 4.420 nan 0.000 0.215 81 P C 1.423 178.673 177.300 -0.084 0.000 1.157 81 P CA 1.744 64.784 63.100 -0.100 0.000 0.863 81 P CB -0.261 31.392 31.700 -0.078 0.000 0.787 82 Q N -0.534 119.226 119.800 -0.066 0.000 2.224 82 Q HA -0.065 4.276 4.340 0.000 0.000 0.203 82 Q C 1.944 177.906 176.000 -0.063 0.000 0.970 82 Q CA 1.565 57.333 55.803 -0.058 0.000 0.865 82 Q CB -0.978 27.732 28.738 -0.048 0.000 0.922 82 Q HN 0.080 nan 8.270 nan 0.000 0.445 83 A N 1.607 124.385 122.820 -0.071 0.000 1.897 83 A HA 0.096 4.417 4.320 0.000 0.000 0.215 83 A C 2.443 179.980 177.584 -0.079 0.000 1.181 83 A CA 1.346 53.340 52.037 -0.071 0.000 0.620 83 A CB -0.907 18.050 19.000 -0.073 0.000 0.821 83 A HN 0.529 nan 8.150 nan 0.000 0.443 84 A N -0.098 122.663 122.820 -0.099 0.000 1.902 84 A HA -0.191 4.129 4.320 0.000 0.000 0.217 84 A C 2.257 179.789 177.584 -0.086 0.000 1.181 84 A CA 1.878 53.850 52.037 -0.108 0.000 0.623 84 A CB -0.500 18.415 19.000 -0.141 0.000 0.818 84 A HN 0.555 nan 8.150 nan 0.000 0.443 85 R N -0.491 119.963 120.500 -0.077 0.000 2.075 85 R HA -0.058 4.282 4.340 0.000 0.000 0.232 85 R C 2.294 178.562 176.300 -0.053 0.000 1.126 85 R CA 1.422 57.484 56.100 -0.063 0.000 0.963 85 R CB -0.410 29.856 30.300 -0.057 0.000 0.858 85 R HN 0.428 nan 8.270 nan 0.000 0.435 86 A N 1.000 123.788 122.820 -0.053 0.000 1.902 86 A HA -0.118 4.202 4.320 0.000 0.000 0.217 86 A C 2.169 179.728 177.584 -0.042 0.000 1.181 86 A CA 1.227 53.236 52.037 -0.046 0.000 0.623 86 A CB -0.524 18.446 19.000 -0.050 0.000 0.818 86 A HN 0.350 nan 8.150 nan 0.000 0.443 87 L N -0.937 120.258 121.223 -0.047 0.000 2.141 87 L HA -0.148 4.192 4.340 0.000 0.000 0.209 87 L C 2.615 179.463 176.870 -0.037 0.000 1.094 87 L CA 1.748 56.564 54.840 -0.039 0.000 0.763 87 L CB -0.388 41.644 42.059 -0.045 0.000 0.908 87 L HN 0.442 nan 8.230 nan 0.000 0.437 88 K N 0.419 120.791 120.400 -0.047 0.000 2.062 88 K HA -0.067 4.253 4.320 0.000 0.000 0.205 88 K C 0.785 177.364 176.600 -0.034 0.000 1.051 88 K CA 0.649 56.908 56.287 -0.045 0.000 0.941 88 K CB 0.198 32.665 32.500 -0.055 0.000 0.719 88 K HN 0.294 nan 8.250 nan 0.000 0.440 92 A N 0.234 123.057 122.820 0.005 0.000 2.546 92 A HA 0.468 4.788 4.320 0.000 0.000 0.243 92 A C 0.828 178.427 177.584 0.025 0.000 1.063 92 A CA 0.556 52.606 52.037 0.023 0.000 0.757 92 A CB 0.349 19.360 19.000 0.018 0.000 0.991 92 A HN 0.233 nan 8.150 nan 0.000 0.503 93 D N -0.256 120.181 120.400 0.062 0.000 2.389 93 D HA 0.157 4.797 4.640 0.000 0.000 0.206 93 D C -0.886 175.503 176.300 0.149 0.000 1.055 93 D CA 1.104 55.151 54.000 0.077 0.000 0.856 93 D CB 0.373 41.223 40.800 0.083 0.000 0.957 93 D HN 0.592 nan 8.370 nan 0.000 0.509 94 Y N 0.094 120.408 120.300 0.024 0.000 2.565 94 Y HA 0.263 4.813 4.550 0.000 0.000 0.330 94 Y C -1.562 174.375 175.900 0.061 0.000 1.150 94 Y CA -0.834 57.295 58.100 0.047 0.000 1.055 94 Y CB 1.597 40.094 38.460 0.061 0.000 1.337 94 Y HN -0.401 nan 8.280 nan 0.000 0.457 95 V N 5.929 125.872 119.914 0.048 0.000 2.656 95 V HA 0.547 4.667 4.120 0.000 0.000 0.307 95 V C -0.861 175.378 176.094 0.242 0.000 1.051 95 V CA -0.852 61.523 62.300 0.127 0.000 0.893 95 V CB 1.899 33.735 31.823 0.021 0.000 0.999 95 V HN 0.591 nan 8.190 nan 0.000 0.426 96 L N 5.356 126.742 121.223 0.271 0.000 2.341 96 L HA 0.824 5.164 4.340 0.000 0.000 0.278 96 L C -0.408 176.620 176.870 0.263 0.000 1.005 96 L CA -0.785 54.242 54.840 0.313 0.000 0.818 96 L CB 1.961 44.194 42.059 0.290 0.000 1.259 96 L HN 0.617 nan 8.230 nan 0.000 0.418 97 V N -0.574 119.506 119.914 0.278 0.000 3.074 97 V HA 0.681 4.801 4.120 0.000 0.000 0.314 97 V C -1.344 174.987 176.094 0.395 0.000 1.117 97 V CA -0.762 61.695 62.300 0.262 0.000 1.014 97 V CB 2.063 33.955 31.823 0.115 0.000 1.057 97 V HN 0.848 nan 8.190 nan 0.000 0.438 98 H N -0.277 118.951 119.070 0.263 0.000 2.894 98 H HA 0.741 5.298 4.556 0.000 0.000 0.367 98 H C -0.103 175.368 175.328 0.239 0.000 1.144 98 H CA 0.904 57.111 56.048 0.265 0.000 1.180 98 H CB 1.796 31.630 29.762 0.121 0.000 1.758 98 H HN 1.910 nan 8.280 nan 0.000 0.541 99 G N 2.633 111.305 108.800 -0.214 0.000 2.685 99 G HA2 -0.152 3.808 3.960 0.000 0.000 0.387 99 G HA3 -0.152 3.808 3.960 0.000 0.000 0.387 99 G C -0.713 174.266 174.900 0.133 0.000 1.324 99 G CA 0.011 45.103 45.100 -0.012 0.000 0.878 99 G HN 0.674 nan 8.290 nan 0.000 0.527 100 D N 0.340 120.787 120.400 0.079 0.000 2.571 100 D HA 0.264 4.904 4.640 0.000 0.000 0.239 100 D C 1.459 177.782 176.300 0.039 0.000 1.267 100 D CA 0.766 54.805 54.000 0.064 0.000 0.823 100 D CB 0.370 41.187 40.800 0.028 0.000 1.056 100 D HN 0.853 nan 8.370 nan 0.000 0.494 101 T N -1.554 113.035 114.554 0.058 0.000 2.828 101 T HA 0.151 4.501 4.350 0.000 0.000 0.290 101 T C 1.381 176.112 174.700 0.053 0.000 1.019 101 T CA -0.639 61.485 62.100 0.041 0.000 1.031 101 T CB 1.599 70.500 68.868 0.055 0.000 1.001 101 T HN -0.137 nan 8.240 nan 0.000 0.531 102 L N 1.359 122.601 121.223 0.032 0.000 2.046 102 L HA 0.001 4.341 4.340 0.000 0.000 0.208 102 L C 2.725 179.657 176.870 0.104 0.000 1.077 102 L CA 2.080 56.961 54.840 0.068 0.000 0.747 102 L CB -1.333 40.741 42.059 0.025 0.000 0.896 102 L HN 0.972 nan 8.230 nan 0.000 0.432 103 T N -1.394 113.198 114.554 0.064 0.000 2.746 103 T HA -0.175 4.175 4.350 0.000 0.000 0.267 103 T C 1.752 176.482 174.700 0.050 0.000 1.039 103 T CA 1.841 63.969 62.100 0.047 0.000 1.142 103 T CB -0.431 68.457 68.868 0.032 0.000 0.866 103 T HN 0.415 nan 8.240 nan 0.000 0.444 104 T N 1.704 116.303 114.554 0.074 0.000 2.746 104 T HA -0.064 4.286 4.350 0.000 0.000 0.267 104 T C 1.524 176.257 174.700 0.055 0.000 1.039 104 T CA 1.074 63.215 62.100 0.068 0.000 1.142 104 T CB -0.438 68.482 68.868 0.087 0.000 0.866 104 T HN 0.396 nan 8.240 nan 0.000 0.444 105 F N 2.194 122.130 119.950 -0.024 0.000 2.146 105 F HA 0.122 4.649 4.527 0.000 0.000 0.298 105 F C 2.379 178.219 175.800 0.066 0.000 1.096 105 F CA 0.734 58.717 58.000 -0.028 0.000 1.275 105 F CB -0.844 38.117 39.000 -0.064 0.000 1.008 105 F HN 0.131 nan 8.300 nan 0.000 0.480 106 A N 0.021 122.731 122.820 -0.184 0.000 1.940 106 A HA -0.139 4.181 4.320 0.000 0.000 0.219 106 A C 2.323 179.812 177.584 -0.158 0.000 1.176 106 A CA 2.110 54.040 52.037 -0.178 0.000 0.631 106 A CB -1.404 17.594 19.000 -0.003 0.000 0.814 106 A HN 0.290 nan 8.150 nan 0.000 0.446 107 V N -0.368 119.484 119.914 -0.103 0.000 2.358 107 V HA -0.193 3.927 4.120 0.000 0.000 0.246 107 V C 3.037 179.086 176.094 -0.075 0.000 1.047 107 V CA 1.796 64.053 62.300 -0.072 0.000 1.035 107 V CB -1.170 30.634 31.823 -0.031 0.000 0.658 107 V HN 0.611 nan 8.190 nan 0.000 0.452 108 A N -0.933 121.830 122.820 -0.095 0.000 1.933 108 A HA -0.267 4.054 4.320 0.000 0.000 0.218 108 A C 1.985 179.568 177.584 -0.002 0.000 1.175 108 A CA 1.891 53.897 52.037 -0.052 0.000 0.628 108 A CB -0.793 18.175 19.000 -0.053 0.000 0.814 108 A HN 0.703 nan 8.150 nan 0.000 0.444 109 W N 0.689 121.728 121.300 -0.435 0.000 2.388 109 W HA 0.011 4.671 4.660 0.000 0.000 0.294 109 W C 2.453 178.899 176.519 -0.122 0.000 1.212 109 W CA 1.037 58.175 57.345 -0.345 0.000 1.271 109 W CB -0.566 28.471 29.460 -0.704 0.000 1.126 109 W HN 0.371 nan 8.180 nan 0.000 0.535 110 A N 0.595 123.352 122.820 -0.104 0.000 1.902 110 A HA -0.035 4.285 4.320 0.000 0.000 0.217 110 A C 2.190 179.710 177.584 -0.106 0.000 1.181 110 A CA 2.809 54.738 52.037 -0.180 0.000 0.623 110 A CB -1.400 17.513 19.000 -0.145 0.000 0.818 110 A HN 0.273 nan 8.150 nan 0.000 0.443 111 A N -1.151 121.644 122.820 -0.042 0.000 1.877 111 A HA -0.070 4.250 4.320 0.000 0.000 0.216 111 A C 2.075 179.651 177.584 -0.013 0.000 1.186 111 A CA 1.673 53.690 52.037 -0.033 0.000 0.620 111 A CB -0.787 18.202 19.000 -0.018 0.000 0.822 111 A HN 0.697 nan 8.150 nan 0.000 0.443 112 F N 0.646 120.566 119.950 -0.050 0.000 2.126 112 F HA -0.148 4.379 4.527 0.000 0.000 0.299 112 F C 1.874 177.652 175.800 -0.038 0.000 1.096 112 F CA 1.759 59.753 58.000 -0.009 0.000 1.255 112 F CB -0.253 38.811 39.000 0.106 0.000 0.997 112 F HN 0.134 nan 8.300 nan 0.000 0.479 113 L N -0.126 121.058 121.223 -0.065 0.000 2.265 113 L HA -0.145 4.195 4.340 0.000 0.000 0.215 113 L C 1.754 178.484 176.870 -0.234 0.000 1.117 113 L CA 0.960 55.679 54.840 -0.201 0.000 0.782 113 L CB -0.567 41.319 42.059 -0.287 0.000 0.914 113 L HN 0.104 nan 8.230 nan 0.000 0.441 114 E N 0.014 120.093 120.200 -0.201 0.000 2.479 114 E HA 0.086 4.436 4.350 0.000 0.000 0.193 114 E C 1.367 177.858 176.600 -0.182 0.000 1.049 114 E CA 0.643 56.943 56.400 -0.168 0.000 0.870 114 E CB 0.438 30.061 29.700 -0.128 0.000 0.944 114 E HN 0.420 nan 8.360 nan 0.000 0.492 115 G N 1.879 110.521 108.800 -0.264 0.000 2.147 115 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 115 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 115 G C 0.223 175.010 174.900 -0.189 0.000 1.005 115 G CA 0.208 45.148 45.100 -0.267 0.000 0.713 115 G HN 0.265 nan 8.290 nan 0.000 0.515 116 I N 1.064 121.536 120.570 -0.163 0.000 2.336 116 I HA 0.320 4.490 4.170 0.000 0.000 0.292 116 I C -1.932 174.081 176.117 -0.174 0.000 0.991 116 I CA -2.584 58.633 61.300 -0.137 0.000 1.227 116 I CB 1.675 39.613 38.000 -0.103 0.000 1.366 116 I HN -0.156 nan 8.210 nan 0.000 0.466 117 P HA 0.074 nan 4.420 nan 0.000 0.266 117 P C -0.827 176.092 177.300 -0.636 0.000 1.195 117 P CA -0.042 62.811 63.100 -0.412 0.000 0.768 117 P CB 0.657 32.048 31.700 -0.514 0.000 0.838 118 V N 2.571 122.252 119.914 -0.389 0.000 2.604 118 V HA 0.731 4.851 4.120 0.000 0.000 0.305 118 V C 0.566 176.659 176.094 -0.001 0.000 1.043 118 V CA -0.438 61.739 62.300 -0.205 0.000 0.888 118 V CB 2.078 33.889 31.823 -0.019 0.000 0.995 118 V HN 0.720 nan 8.190 nan 0.000 0.429 119 G N 0.965 109.932 108.800 0.278 0.000 2.461 119 G HA2 0.575 4.535 3.960 0.000 0.000 0.323 119 G HA3 0.575 4.535 3.960 0.000 0.000 0.323 119 G C -1.298 173.903 174.900 0.502 0.000 1.229 119 G CA -0.413 45.010 45.100 0.538 0.000 0.941 119 G HN 0.827 nan 8.290 nan 0.000 0.477 120 H N 1.997 121.269 119.070 0.337 0.000 2.595 120 H HA 0.432 4.988 4.556 0.000 0.000 0.313 120 H C -0.486 175.075 175.328 0.389 0.000 1.023 120 H CA -0.706 55.508 56.048 0.276 0.000 1.218 120 H CB 1.360 31.207 29.762 0.142 0.000 1.403 120 H HN 0.259 nan 8.280 nan 0.000 0.477 121 V N 5.202 125.400 119.914 0.473 0.000 2.583 121 V HA -0.039 4.081 4.120 0.000 0.000 0.287 121 V C 0.919 177.026 176.094 0.022 0.000 1.051 121 V CA 0.001 62.486 62.300 0.310 0.000 1.010 121 V CB 1.127 33.126 31.823 0.292 0.000 0.988 121 V HN 1.041 nan 8.190 nan 0.000 0.478 122 E N 1.364 121.585 120.200 0.035 0.000 2.389 122 E HA -0.221 4.129 4.350 0.000 0.000 0.243 122 E C 0.128 176.573 176.600 -0.258 0.000 1.154 122 E CA 0.347 56.698 56.400 -0.081 0.000 0.723 122 E CB -0.669 28.993 29.700 -0.064 0.000 1.261 122 E HN 0.966 nan 8.360 nan 0.000 0.390 123 A N -0.465 122.197 122.820 -0.264 0.000 2.293 123 A HA 0.709 5.029 4.320 0.000 0.000 0.302 123 A C 1.409 178.911 177.584 -0.136 0.000 1.119 123 A CA 0.615 52.434 52.037 -0.364 0.000 0.823 123 A CB 1.256 20.038 19.000 -0.364 0.000 1.097 123 A HN 0.938 nan 8.150 nan 0.000 0.491 124 G N -0.303 108.437 108.800 -0.101 0.000 2.253 124 G HA2 -0.141 3.819 3.960 0.000 0.000 0.209 124 G HA3 -0.141 3.819 3.960 0.000 0.000 0.209 124 G C 0.100 174.987 174.900 -0.023 0.000 0.997 124 G CA -0.055 45.024 45.100 -0.035 0.000 0.640 124 G HN 0.749 nan 8.290 nan 0.000 0.496 125 L N 1.844 123.046 121.223 -0.036 0.000 2.410 125 L HA 0.571 4.911 4.340 0.000 0.000 0.273 125 L C 0.663 177.526 176.870 -0.012 0.000 1.152 125 L CA -0.164 54.666 54.840 -0.017 0.000 0.855 125 L CB 0.493 42.538 42.059 -0.022 0.000 1.129 125 L HN 0.108 nan 8.230 nan 0.000 0.463 126 R N 1.077 121.576 120.500 -0.003 0.000 2.771 126 R HA 0.304 4.644 4.340 0.000 0.000 0.274 126 R C 0.411 176.713 176.300 0.002 0.000 0.987 126 R CA -0.394 55.705 56.100 -0.002 0.000 0.908 126 R CB 1.958 32.256 30.300 -0.003 0.000 1.213 126 R HN 0.688 nan 8.270 nan 0.000 0.468 127 S N -0.921 114.781 115.700 0.003 0.000 2.506 127 S HA 0.124 4.594 4.470 0.000 0.000 0.219 127 S C 1.168 175.771 174.600 0.005 0.000 1.031 127 S CA 0.611 58.815 58.200 0.007 0.000 0.911 127 S CB 0.447 63.654 63.200 0.011 0.000 0.812 127 S HN 0.991 nan 8.310 nan 0.000 0.497 128 G N 1.604 110.405 108.800 0.002 0.000 2.148 128 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 128 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 128 G C -0.166 174.735 174.900 0.001 0.000 0.981 128 G CA 0.233 45.332 45.100 -0.001 0.000 0.670 128 G HN 0.713 nan 8.290 nan 0.000 0.528 129 N N -0.216 118.488 118.700 0.006 0.000 2.519 129 N HA 0.410 5.151 4.740 0.000 0.000 0.286 129 N C 1.234 176.759 175.510 0.024 0.000 1.079 129 N CA -0.687 52.370 53.050 0.011 0.000 0.878 129 N CB 1.243 39.738 38.487 0.012 0.000 1.375 129 N HN 0.002 nan 8.380 nan 0.000 0.514 130 L N 2.479 123.716 121.223 0.024 0.000 2.456 130 L HA -0.027 4.313 4.340 0.000 0.000 0.224 130 L C 1.633 178.570 176.870 0.113 0.000 1.148 130 L CA 1.008 55.881 54.840 0.054 0.000 0.825 130 L CB 0.073 42.153 42.059 0.035 0.000 0.937 130 L HN 0.418 nan 8.230 nan 0.000 0.450 131 K N -0.518 119.919 120.400 0.063 0.000 2.356 131 K HA 0.052 4.373 4.320 0.000 0.000 0.195 131 K C 0.152 176.806 176.600 0.090 0.000 1.037 131 K CA 0.193 56.508 56.287 0.046 0.000 1.014 131 K CB 0.488 32.969 32.500 -0.031 0.000 0.815 131 K HN -0.060 nan 8.250 nan 0.000 0.507 132 E N 1.179 121.426 120.200 0.078 0.000 2.334 132 E HA 0.165 4.515 4.350 0.000 0.000 0.280 132 E C -2.899 173.732 176.600 0.051 0.000 0.899 132 E CA -2.421 54.021 56.400 0.069 0.000 0.813 132 E CB 1.454 31.178 29.700 0.039 0.000 1.318 132 E HN -0.192 nan 8.360 nan 0.000 0.399 133 P HA 0.278 nan 4.420 nan 0.000 0.284 133 P C -0.938 176.431 177.300 0.115 0.000 1.253 133 P CA -0.491 62.653 63.100 0.074 0.000 0.800 133 P CB 0.578 32.301 31.700 0.037 0.000 0.961 134 F N 5.681 125.625 119.950 -0.009 0.000 2.458 134 F HA 0.479 5.006 4.527 0.000 0.000 0.336 134 F C -1.836 173.961 175.800 -0.005 0.000 1.114 134 F CA -2.716 55.276 58.000 -0.013 0.000 0.987 134 F CB 2.024 41.016 39.000 -0.014 0.000 1.130 134 F HN 0.172 nan 8.300 nan 0.000 0.458 135 P HA 0.152 nan 4.420 nan 0.000 0.266 135 P C 0.217 177.328 177.300 -0.316 0.000 1.381 135 P CA 0.280 62.873 63.100 -0.844 0.000 0.940 135 P CB 0.478 31.539 31.700 -1.064 0.000 1.435 136 E N 1.129 121.222 120.200 -0.178 0.000 2.097 136 E HA -0.233 4.117 4.350 0.000 0.000 0.196 136 E C 1.957 178.519 176.600 -0.064 0.000 1.000 136 E CA 1.560 57.906 56.400 -0.089 0.000 0.804 136 E CB -0.428 29.247 29.700 -0.041 0.000 0.740 136 E HN 0.315 nan 8.360 nan 0.000 0.454 137 E N 0.420 120.595 120.200 -0.042 0.000 2.077 137 E HA -0.163 4.187 4.350 0.000 0.000 0.193 137 E C 1.860 178.421 176.600 -0.064 0.000 0.989 137 E CA 1.484 57.867 56.400 -0.030 0.000 0.800 137 E CB -0.325 29.374 29.700 -0.001 0.000 0.746 137 E HN 0.236 nan 8.360 nan 0.000 0.452 138 A N 0.687 123.454 122.820 -0.088 0.000 1.898 138 A HA -0.201 4.119 4.320 0.000 0.000 0.216 138 A C 2.031 179.475 177.584 -0.234 0.000 1.181 138 A CA 1.652 53.600 52.037 -0.148 0.000 0.620 138 A CB -0.784 18.133 19.000 -0.140 0.000 0.819 138 A HN 0.293 nan 8.150 nan 0.000 0.442 139 N N 0.375 118.947 118.700 -0.213 0.000 2.061 139 N HA -0.215 4.525 4.740 0.000 0.000 0.193 139 N C 1.877 177.301 175.510 -0.143 0.000 1.030 139 N CA 1.949 54.872 53.050 -0.211 0.000 0.856 139 N CB -0.554 37.878 38.487 -0.091 0.000 1.023 139 N HN 0.767 nan 8.380 nan 0.000 0.424 140 R N 0.799 121.267 120.500 -0.054 0.000 2.090 140 R HA 0.083 4.423 4.340 0.000 0.000 0.228 140 R C 1.984 178.286 176.300 0.003 0.000 1.110 140 R CA 0.817 56.944 56.100 0.045 0.000 0.973 140 R CB -0.355 29.995 30.300 0.084 0.000 0.869 140 R HN 0.174 nan 8.270 nan 0.000 0.440 141 R N 0.924 121.380 120.500 -0.073 0.000 2.075 141 R HA 0.038 4.378 4.340 0.000 0.000 0.232 141 R C 2.461 178.669 176.300 -0.154 0.000 1.126 141 R CA 1.263 57.310 56.100 -0.089 0.000 0.963 141 R CB -0.386 29.854 30.300 -0.100 0.000 0.858 141 R HN 0.211 nan 8.270 nan 0.000 0.435 142 L N -0.133 120.910 121.223 -0.300 0.000 2.017 142 L HA -0.177 4.163 4.340 0.000 0.000 0.208 142 L C 2.356 179.103 176.870 -0.204 0.000 1.073 142 L CA 1.473 56.022 54.840 -0.484 0.000 0.745 142 L CB -0.699 40.632 42.059 -1.214 0.000 0.894 142 L HN 0.219 nan 8.230 nan 0.000 0.432 143 T N -0.925 113.596 114.554 -0.054 0.000 2.720 143 T HA -0.194 4.156 4.350 0.000 0.000 0.268 143 T C 1.391 176.104 174.700 0.022 0.000 1.037 143 T CA 1.576 63.740 62.100 0.106 0.000 1.144 143 T CB -0.268 68.555 68.868 -0.074 0.000 0.864 143 T HN 0.307 nan 8.240 nan 0.000 0.444 144 D N 0.585 121.008 120.400 0.038 0.000 2.312 144 D HA 0.007 4.647 4.640 0.000 0.000 0.211 144 D C 2.101 178.401 176.300 -0.001 0.000 0.964 144 D CA 0.266 54.306 54.000 0.065 0.000 0.877 144 D CB -0.280 40.574 40.800 0.090 0.000 0.924 144 D HN 0.211 nan 8.370 nan 0.000 0.515 145 V N 0.847 120.730 119.914 -0.052 0.000 2.407 145 V HA -0.181 3.939 4.120 0.000 0.000 0.248 145 V C 2.307 178.330 176.094 -0.118 0.000 1.055 145 V CA 1.162 63.406 62.300 -0.093 0.000 1.049 145 V CB -0.241 31.494 31.823 -0.146 0.000 0.662 145 V HN 0.242 nan 8.190 nan 0.000 0.455 146 L N 0.102 121.252 121.223 -0.123 0.000 2.509 146 L HA 0.082 4.422 4.340 0.000 0.000 0.222 146 L C 1.236 178.101 176.870 -0.009 0.000 1.123 146 L CA 0.259 54.998 54.840 -0.168 0.000 0.856 146 L CB -0.796 41.160 42.059 -0.171 0.000 0.985 146 L HN 0.442 nan 8.230 nan 0.000 0.456 147 T N -3.858 110.707 114.554 0.018 0.000 2.901 147 T HA 0.019 4.369 4.350 0.000 0.000 0.301 147 T C 0.632 175.363 174.700 0.052 0.000 1.012 147 T CA -0.412 61.721 62.100 0.055 0.000 1.135 147 T CB 1.812 70.736 68.868 0.094 0.000 0.936 147 T HN 0.084 nan 8.240 nan 0.000 0.539 148 D N 1.511 121.944 120.400 0.054 0.000 2.162 148 D HA 0.034 4.674 4.640 0.000 0.000 0.205 148 D C 0.201 176.539 176.300 0.064 0.000 0.964 148 D CA 0.352 54.387 54.000 0.057 0.000 0.847 148 D CB 0.101 40.927 40.800 0.044 0.000 0.988 148 D HN 0.417 nan 8.370 nan 0.000 0.480 149 L N 0.902 122.166 121.223 0.067 0.000 2.438 149 L HA 0.399 4.739 4.340 0.000 0.000 0.270 149 L C -1.871 174.834 176.870 -0.274 0.000 0.972 149 L CA -0.661 54.117 54.840 -0.104 0.000 0.831 149 L CB 2.104 44.084 42.059 -0.131 0.000 1.273 149 L HN -0.204 nan 8.230 nan 0.000 0.405 150 D N 4.421 124.657 120.400 -0.273 0.000 2.233 150 D HA 0.352 4.992 4.640 0.000 0.000 0.240 150 D C -1.042 175.057 176.300 -0.334 0.000 1.074 150 D CA 0.282 54.170 54.000 -0.186 0.000 0.838 150 D CB 1.164 41.940 40.800 -0.039 0.000 1.124 150 D HN 0.246 nan 8.370 nan 0.000 0.475 151 F N 1.489 121.490 119.950 0.085 0.000 2.303 151 F HA 0.412 4.939 4.527 0.000 0.000 0.368 151 F C 0.827 176.637 175.800 0.017 0.000 1.105 151 F CA -0.894 57.145 58.000 0.065 0.000 1.153 151 F CB 0.881 39.925 39.000 0.073 0.000 1.362 151 F HN 0.193 nan 8.300 nan 0.000 0.511 152 A N 5.739 128.643 122.820 0.141 0.000 2.366 152 A HA 0.441 4.761 4.320 0.000 0.000 0.272 152 A C -1.463 176.190 177.584 0.114 0.000 1.135 152 A CA -1.293 50.798 52.037 0.091 0.000 0.804 152 A CB 0.392 19.435 19.000 0.072 0.000 1.064 152 A HN 0.482 nan 8.150 nan 0.000 0.499 153 P HA -0.025 nan 4.420 nan 0.000 0.222 153 P C 0.549 177.932 177.300 0.137 0.000 1.153 153 P CA 1.587 64.719 63.100 0.052 0.000 0.798 153 P CB 0.063 31.774 31.700 0.019 0.000 0.796 154 T N -6.310 108.346 114.554 0.170 0.000 2.865 154 T HA 0.464 4.814 4.350 0.000 0.000 0.294 154 T C -2.583 172.216 174.700 0.165 0.000 1.119 154 T CA -2.011 60.233 62.100 0.239 0.000 1.007 154 T CB 1.759 70.739 68.868 0.186 0.000 1.225 154 T HN -0.357 nan 8.240 nan 0.000 0.515 155 P HA 0.012 nan 4.420 nan 0.000 0.218 155 P C 1.678 179.011 177.300 0.056 0.000 1.149 155 P CA 0.216 63.361 63.100 0.074 0.000 0.817 155 P CB 0.016 31.737 31.700 0.035 0.000 0.785 156 L N -0.167 121.092 121.223 0.060 0.000 2.046 156 L HA -0.088 4.252 4.340 0.000 0.000 0.208 156 L C 2.166 179.059 176.870 0.039 0.000 1.077 156 L CA 2.019 56.885 54.840 0.043 0.000 0.747 156 L CB -1.518 40.568 42.059 0.046 0.000 0.896 156 L HN -0.123 nan 8.230 nan 0.000 0.432 157 A N -0.434 122.415 122.820 0.049 0.000 1.902 157 A HA -0.269 4.051 4.320 0.000 0.000 0.217 157 A C 2.463 180.064 177.584 0.029 0.000 1.181 157 A CA 1.971 54.028 52.037 0.033 0.000 0.623 157 A CB -0.654 18.367 19.000 0.035 0.000 0.818 157 A HN 0.542 nan 8.150 nan 0.000 0.443 158 K N -0.230 120.195 120.400 0.041 0.000 2.057 158 K HA -0.074 4.247 4.320 0.000 0.000 0.207 158 K C 2.098 178.712 176.600 0.023 0.000 1.049 158 K CA 1.250 57.557 56.287 0.033 0.000 0.931 158 K CB -0.352 32.174 32.500 0.042 0.000 0.714 158 K HN 0.339 nan 8.250 nan 0.000 0.440 159 A N 1.557 124.390 122.820 0.022 0.000 1.933 159 A HA -0.182 4.138 4.320 0.000 0.000 0.218 159 A C 1.764 179.355 177.584 0.011 0.000 1.175 159 A CA 1.707 53.753 52.037 0.015 0.000 0.628 159 A CB -0.584 18.424 19.000 0.015 0.000 0.814 159 A HN 0.401 nan 8.150 nan 0.000 0.444 160 N N 0.189 118.896 118.700 0.012 0.000 2.142 160 N HA -0.073 4.667 4.740 0.000 0.000 0.186 160 N C 1.666 177.179 175.510 0.004 0.000 1.023 160 N CA 1.326 54.380 53.050 0.007 0.000 0.852 160 N CB -0.508 37.982 38.487 0.005 0.000 0.998 160 N HN 0.509 nan 8.380 nan 0.000 0.424 161 L N 0.695 121.922 121.223 0.007 0.000 2.046 161 L HA -0.105 4.235 4.340 0.000 0.000 0.208 161 L C 2.227 179.101 176.870 0.006 0.000 1.077 161 L CA 0.795 55.639 54.840 0.007 0.000 0.747 161 L CB -0.462 41.603 42.059 0.010 0.000 0.896 161 L HN 0.114 nan 8.230 nan 0.000 0.432 162 L N -0.098 121.130 121.223 0.008 0.000 2.083 162 L HA -0.236 4.104 4.340 0.000 0.000 0.209 162 L C 2.615 179.488 176.870 0.004 0.000 1.083 162 L CA 1.293 56.137 54.840 0.008 0.000 0.752 162 L CB -0.504 41.561 42.059 0.009 0.000 0.899 162 L HN 0.262 nan 8.230 nan 0.000 0.433 163 K N 0.600 121.001 120.400 0.002 0.000 2.360 163 K HA -0.154 4.166 4.320 0.000 0.000 0.201 163 K C 1.121 177.718 176.600 -0.005 0.000 1.046 163 K CA 1.099 57.386 56.287 -0.001 0.000 0.945 163 K CB 0.159 32.659 32.500 -0.001 0.000 0.750 163 K HN 0.399 nan 8.250 nan 0.000 0.464 164 E N -1.007 119.190 120.200 -0.006 0.000 2.465 164 E HA 0.094 4.444 4.350 0.000 0.000 0.195 164 E C 0.381 176.974 176.600 -0.012 0.000 1.028 164 E CA 0.255 56.648 56.400 -0.012 0.000 0.899 164 E CB 0.852 30.543 29.700 -0.015 0.000 1.032 164 E HN 0.525 nan 8.360 nan 0.000 0.468 165 G N 1.884 110.681 108.800 -0.006 0.000 2.175 165 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 165 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 165 G C 0.201 175.102 174.900 0.002 0.000 0.982 165 G CA -0.267 44.831 45.100 -0.003 0.000 0.641 165 G HN 0.001 nan 8.290 nan 0.000 0.527 166 K N 0.987 121.389 120.400 0.004 0.000 2.350 166 K HA 0.391 4.711 4.320 0.000 0.000 0.279 166 K C 0.966 177.576 176.600 0.016 0.000 1.027 166 K CA -0.183 56.110 56.287 0.010 0.000 0.969 166 K CB 0.759 33.266 32.500 0.011 0.000 0.954 166 K HN 0.464 nan 8.250 nan 0.000 0.474 167 R N 1.598 122.112 120.500 0.023 0.000 2.500 167 R HA 0.079 4.419 4.340 0.000 0.000 0.275 167 R C 1.427 177.750 176.300 0.038 0.000 1.051 167 R CA -0.675 55.443 56.100 0.030 0.000 1.088 167 R CB 0.687 31.008 30.300 0.036 0.000 1.063 167 R HN 0.530 nan 8.270 nan 0.000 0.511 168 E N 2.047 122.271 120.200 0.039 0.000 2.049 168 E HA -0.283 4.067 4.350 0.000 0.000 0.198 168 E C 1.640 178.279 176.600 0.065 0.000 1.007 168 E CA 2.276 58.701 56.400 0.041 0.000 0.809 168 E CB 0.025 29.746 29.700 0.034 0.000 0.749 168 E HN 0.666 nan 8.360 nan 0.000 0.450 169 E N 0.028 120.285 120.200 0.095 0.000 2.267 169 E HA -0.105 4.245 4.350 0.000 0.000 0.197 169 E C 1.708 178.432 176.600 0.208 0.000 0.998 169 E CA 1.496 58.002 56.400 0.177 0.000 0.830 169 E CB -0.536 29.283 29.700 0.197 0.000 0.751 169 E HN 0.169 nan 8.360 nan 0.000 0.491 170 G N 0.359 109.227 108.800 0.113 0.000 3.141 170 G HA2 0.291 4.251 3.960 0.000 0.000 0.218 170 G HA3 0.291 4.251 3.960 0.000 0.000 0.218 170 G C 0.148 175.064 174.900 0.026 0.000 1.170 170 G CA -0.280 44.867 45.100 0.078 0.000 0.769 170 G HN 0.206 nan 8.290 nan 0.000 0.546 171 I N 0.342 120.931 120.570 0.033 0.000 2.545 171 I HA 0.458 4.628 4.170 0.000 0.000 0.292 171 I C -1.385 174.734 176.117 0.004 0.000 1.040 171 I CA -1.046 60.249 61.300 -0.008 0.000 1.068 171 I CB 2.548 40.555 38.000 0.011 0.000 1.251 171 I HN -0.142 nan 8.210 nan 0.000 0.424 172 L N 7.235 128.451 121.223 -0.012 0.000 2.409 172 L HA 0.551 4.891 4.340 0.000 0.000 0.272 172 L C -0.979 175.969 176.870 0.130 0.000 0.980 172 L CA -0.478 54.398 54.840 0.060 0.000 0.826 172 L CB 1.927 44.050 42.059 0.107 0.000 1.268 172 L HN 0.308 nan 8.230 nan 0.000 0.407 173 V N 4.436 124.435 119.914 0.140 0.000 2.408 173 V HA 0.278 4.399 4.120 0.000 0.000 0.267 173 V C 1.167 177.417 176.094 0.261 0.000 1.047 173 V CA 0.561 62.980 62.300 0.200 0.000 0.937 173 V CB 0.728 32.672 31.823 0.201 0.000 0.999 173 V HN 0.977 nan 8.190 nan 0.000 0.472 174 T N 0.910 115.603 114.554 0.232 0.000 2.971 174 T HA 0.486 4.836 4.350 0.000 0.000 0.252 174 T C 0.911 175.577 174.700 -0.057 0.000 1.022 174 T CA 0.503 62.697 62.100 0.156 0.000 0.980 174 T CB 0.463 69.408 68.868 0.129 0.000 1.044 174 T HN 1.549 nan 8.240 nan 0.000 0.501 175 G N 1.218 109.915 108.800 -0.170 0.000 2.728 175 G HA2 -0.100 3.860 3.960 0.000 0.000 0.294 175 G HA3 -0.100 3.860 3.960 0.000 0.000 0.294 175 G C -1.162 173.503 174.900 -0.392 0.000 1.342 175 G CA -0.855 43.770 45.100 -0.792 0.000 0.866 175 G HN 0.637 nan 8.290 nan 0.000 0.534 176 Q N -0.014 119.560 119.800 -0.376 0.000 2.256 176 Q HA 0.425 4.766 4.340 0.000 0.000 0.254 176 Q C 1.753 177.658 176.000 -0.157 0.000 0.916 176 Q CA 0.145 55.841 55.803 -0.179 0.000 0.932 176 Q CB 1.169 29.840 28.738 -0.113 0.000 1.207 176 Q HN 0.915 nan 8.270 nan 0.000 0.426 177 T N -1.192 113.293 114.554 -0.114 0.000 3.007 177 T HA -0.087 4.263 4.350 0.000 0.000 0.270 177 T C 1.701 176.337 174.700 -0.106 0.000 1.107 177 T CA 0.896 62.924 62.100 -0.120 0.000 1.118 177 T CB -0.157 68.630 68.868 -0.134 0.000 0.889 177 T HN 0.743 nan 8.240 nan 0.000 0.506 178 G N 1.284 110.029 108.800 -0.092 0.000 2.450 178 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 178 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 178 G C 1.540 176.423 174.900 -0.027 0.000 1.130 178 G CA 0.939 46.000 45.100 -0.065 0.000 0.760 178 G HN 0.505 nan 8.290 nan 0.000 0.557 179 V N 1.537 121.422 119.914 -0.047 0.000 2.295 179 V HA -0.170 3.950 4.120 0.000 0.000 0.246 179 V C 2.574 178.664 176.094 -0.007 0.000 1.049 179 V CA 2.305 64.592 62.300 -0.021 0.000 1.024 179 V CB -0.638 31.162 31.823 -0.038 0.000 0.648 179 V HN 0.305 nan 8.190 nan 0.000 0.447 180 D N 0.863 121.245 120.400 -0.030 0.000 2.123 180 D HA -0.163 4.477 4.640 0.000 0.000 0.196 180 D C 2.174 178.491 176.300 0.029 0.000 0.992 180 D CA 1.653 55.645 54.000 -0.014 0.000 0.833 180 D CB -0.468 40.306 40.800 -0.044 0.000 0.954 180 D HN 0.446 nan 8.370 nan 0.000 0.455 181 A N 0.385 123.224 122.820 0.031 0.000 1.908 181 A HA -0.166 4.154 4.320 0.000 0.000 0.218 181 A C 2.422 180.153 177.584 0.245 0.000 1.181 181 A CA 1.430 53.547 52.037 0.134 0.000 0.627 181 A CB -0.836 18.211 19.000 0.078 0.000 0.818 181 A HN 0.164 nan 8.150 nan 0.000 0.445 182 V N 0.108 120.112 119.914 0.150 0.000 2.295 182 V HA -0.258 3.862 4.120 0.000 0.000 0.246 182 V C 2.560 178.649 176.094 -0.008 0.000 1.049 182 V CA 1.921 64.243 62.300 0.037 0.000 1.024 182 V CB -0.868 30.961 31.823 0.011 0.000 0.648 182 V HN 0.566 nan 8.190 nan 0.000 0.447 183 L N -0.717 120.519 121.223 0.022 0.000 2.042 183 L HA -0.208 4.132 4.340 0.000 0.000 0.210 183 L C 2.473 179.359 176.870 0.027 0.000 1.076 183 L CA 1.352 56.200 54.840 0.013 0.000 0.749 183 L CB -0.604 41.466 42.059 0.019 0.000 0.893 183 L HN 0.350 nan 8.230 nan 0.000 0.432 184 L N 0.088 121.360 121.223 0.081 0.000 2.027 184 L HA -0.096 4.244 4.340 0.000 0.000 0.206 184 L C 2.628 179.544 176.870 0.077 0.000 1.074 184 L CA 2.001 56.916 54.840 0.124 0.000 0.745 184 L CB -0.772 41.436 42.059 0.249 0.000 0.898 184 L HN 0.126 nan 8.230 nan 0.000 0.433 185 A N -0.435 122.431 122.820 0.076 0.000 1.933 185 A HA -0.104 4.216 4.320 0.000 0.000 0.218 185 A C 2.441 179.927 177.584 -0.163 0.000 1.175 185 A CA 1.819 53.789 52.037 -0.111 0.000 0.628 185 A CB -1.137 17.716 19.000 -0.245 0.000 0.814 185 A HN 0.583 nan 8.150 nan 0.000 0.444 186 A N -0.185 122.557 122.820 -0.131 0.000 1.898 186 A HA -0.153 4.167 4.320 0.000 0.000 0.216 186 A C 2.143 179.680 177.584 -0.079 0.000 1.181 186 A CA 1.949 53.916 52.037 -0.116 0.000 0.620 186 A CB -0.431 18.515 19.000 -0.089 0.000 0.819 186 A HN 0.567 nan 8.150 nan 0.000 0.442 187 K N -0.283 120.088 120.400 -0.049 0.000 2.057 187 K HA -0.018 4.302 4.320 0.000 0.000 0.206 187 K C 1.687 178.261 176.600 -0.042 0.000 1.050 187 K CA 1.362 57.630 56.287 -0.032 0.000 0.935 187 K CB -0.254 32.243 32.500 -0.006 0.000 0.715 187 K HN 0.477 nan 8.250 nan 0.000 0.439 188 L N 0.518 121.705 121.223 -0.060 0.000 2.341 188 L HA 0.116 4.456 4.340 0.000 0.000 0.214 188 L C 1.425 178.235 176.870 -0.100 0.000 1.115 188 L CA 0.010 54.803 54.840 -0.077 0.000 0.820 188 L CB -0.196 41.798 42.059 -0.107 0.000 0.944 188 L HN 0.190 nan 8.230 nan 0.000 0.452 189 G N 0.301 109.031 108.800 -0.116 0.000 2.599 189 G HA2 0.453 4.413 3.960 0.000 0.000 0.264 189 G HA3 0.453 4.413 3.960 0.000 0.000 0.264 189 G C -0.414 174.432 174.900 -0.089 0.000 1.200 189 G CA -0.432 44.598 45.100 -0.117 0.000 0.896 189 G HN 0.120 nan 8.290 nan 0.000 0.536 190 R N -0.584 119.865 120.500 -0.085 0.000 2.621 190 R HA 0.364 4.704 4.340 0.000 0.000 0.292 190 R C -0.657 175.595 176.300 -0.081 0.000 0.969 190 R CA -0.787 55.270 56.100 -0.071 0.000 0.887 190 R CB 1.893 32.158 30.300 -0.057 0.000 1.180 190 R HN 0.301 nan 8.270 nan 0.000 0.450 191 L N 3.154 124.325 121.223 -0.085 0.000 2.479 191 L HA 0.170 4.510 4.340 0.000 0.000 0.270 191 L C -1.860 174.951 176.870 -0.097 0.000 1.236 191 L CA -0.947 53.825 54.840 -0.112 0.000 0.823 191 L CB -0.168 41.806 42.059 -0.141 0.000 1.098 191 L HN 0.369 nan 8.230 nan 0.000 0.500 192 P HA 0.022 nan 4.420 nan 0.000 0.268 192 P C -0.820 176.439 177.300 -0.068 0.000 1.208 192 P CA -0.152 62.899 63.100 -0.082 0.000 0.777 192 P CB 0.378 32.025 31.700 -0.088 0.000 0.875 193 E N 0.783 120.956 120.200 -0.045 0.000 2.349 193 E HA 0.271 4.621 4.350 0.000 0.000 0.265 193 E C 1.295 177.883 176.600 -0.020 0.000 1.064 193 E CA 0.410 56.792 56.400 -0.029 0.000 0.886 193 E CB 0.315 30.002 29.700 -0.022 0.000 1.036 193 E HN 0.755 nan 8.360 nan 0.000 0.413 194 G N 1.991 110.786 108.800 -0.007 0.000 2.168 194 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 194 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 194 G C 0.308 175.219 174.900 0.018 0.000 0.997 194 G CA 0.312 45.415 45.100 0.006 0.000 0.708 194 G HN 0.355 nan 8.290 nan 0.000 0.520 195 L N 0.327 121.559 121.223 0.014 0.000 2.452 195 L HA 0.346 4.686 4.340 0.000 0.000 0.267 195 L C -0.932 176.007 176.870 0.115 0.000 1.188 195 L CA -1.694 53.174 54.840 0.046 0.000 0.821 195 L CB 0.187 42.229 42.059 -0.029 0.000 1.102 195 L HN 0.006 nan 8.230 nan 0.000 0.470 196 P HA 0.067 nan 4.420 nan 0.000 0.274 196 P C -0.751 176.642 177.300 0.156 0.000 1.256 196 P CA -0.638 62.537 63.100 0.126 0.000 0.795 196 P CB 0.410 32.175 31.700 0.109 0.000 1.038 197 E N 0.053 120.283 120.200 0.051 0.000 2.413 197 E HA 0.199 4.549 4.350 0.000 0.000 0.263 197 E C 0.525 176.981 176.600 -0.241 0.000 1.015 197 E CA -0.360 56.022 56.400 -0.030 0.000 0.916 197 E CB 0.225 29.900 29.700 -0.042 0.000 0.947 197 E HN 0.527 nan 8.360 nan 0.000 0.440 198 G N 3.965 112.434 108.800 -0.551 0.000 2.525 198 G HA2 0.209 4.169 3.960 0.000 0.000 0.276 198 G HA3 0.209 4.169 3.960 0.000 0.000 0.276 198 G C -2.171 172.417 174.900 -0.520 0.000 1.388 198 G CA -0.893 43.538 45.100 -1.115 0.000 1.050 198 G HN 0.517 nan 8.290 nan 0.000 0.520 199 P HA 0.287 nan 4.420 nan 0.000 0.272 199 P C -1.195 175.708 177.300 -0.662 0.000 1.240 199 P CA 0.110 62.898 63.100 -0.521 0.000 0.791 199 P CB 0.359 31.897 31.700 -0.271 0.000 0.978 200 Y N -1.553 118.634 120.300 -0.189 0.000 2.562 200 Y HA 0.611 5.162 4.550 0.000 0.000 0.343 200 Y C -0.210 175.493 175.900 -0.329 0.000 1.025 200 Y CA -1.119 56.826 58.100 -0.258 0.000 1.082 200 Y CB 1.616 39.974 38.460 -0.171 0.000 1.264 200 Y HN -0.066 nan 8.280 nan 0.000 0.478 201 V N 1.543 121.292 119.914 -0.277 0.000 2.483 201 V HA 0.339 4.459 4.120 0.000 0.000 0.297 201 V C -0.531 175.471 176.094 -0.154 0.000 1.027 201 V CA -0.785 61.324 62.300 -0.318 0.000 0.855 201 V CB 1.854 33.279 31.823 -0.664 0.000 0.995 201 V HN 0.853 nan 8.190 nan 0.000 0.424 202 T N 4.725 119.244 114.554 -0.059 0.000 2.806 202 T HA 0.579 4.929 4.350 0.000 0.000 0.290 202 T C -0.233 174.488 174.700 0.035 0.000 0.966 202 T CA -0.202 61.895 62.100 -0.004 0.000 1.060 202 T CB 1.406 70.271 68.868 -0.005 0.000 0.927 202 T HN 0.362 nan 8.240 nan 0.000 0.485 203 V N 3.243 123.200 119.914 0.072 0.000 2.604 203 V HA 0.734 4.854 4.120 0.000 0.000 0.305 203 V C 0.277 176.351 176.094 -0.034 0.000 1.043 203 V CA -0.507 61.792 62.300 -0.001 0.000 0.888 203 V CB 2.233 34.038 31.823 -0.029 0.000 0.995 203 V HN 0.972 nan 8.190 nan 0.000 0.429 207 R N 2.396 122.567 120.500 -0.547 0.000 2.421 207 R HA 0.120 4.460 4.340 0.000 0.000 0.305 207 R C 1.446 177.124 176.300 -1.037 0.000 1.039 207 R CA -0.105 55.591 56.100 -0.673 0.000 1.003 207 R CB 0.385 30.445 30.300 -0.401 0.000 0.959 207 R HN 0.440 nan 8.270 nan 0.000 0.427 208 R N 3.237 122.956 120.500 -1.301 0.000 2.117 208 R HA -0.239 4.102 4.340 0.000 0.000 0.243 208 R C 1.406 177.050 176.300 -1.093 0.000 1.143 208 R CA 2.478 57.447 56.100 -1.885 0.000 0.968 208 R CB -0.016 29.693 30.300 -0.985 0.000 0.863 208 R HN 0.839 nan 8.270 nan 0.000 0.444 209 E N -0.764 119.104 120.200 -0.554 0.000 2.204 209 E HA -0.148 4.202 4.350 0.000 0.000 0.194 209 E C 1.143 177.658 176.600 -0.143 0.000 0.989 209 E CA 1.146 57.386 56.400 -0.267 0.000 0.824 209 E CB -0.152 29.439 29.700 -0.181 0.000 0.756 209 E HN 0.233 nan 8.360 nan 0.000 0.477 210 N N 0.138 118.745 118.700 -0.155 0.000 2.467 210 N HA 0.002 4.742 4.740 0.000 0.000 0.184 210 N C 0.690 176.338 175.510 0.231 0.000 1.106 210 N CA 0.380 53.444 53.050 0.024 0.000 0.892 210 N CB -0.302 38.197 38.487 0.020 0.000 0.969 210 N HN 0.391 nan 8.380 nan 0.000 0.454 211 W N 2.141 123.439 121.300 -0.003 0.000 2.283 211 W HA -0.234 4.427 4.660 0.000 0.000 0.335 211 W C -0.480 176.046 176.519 0.012 0.000 1.313 211 W CA 0.993 58.343 57.345 0.008 0.000 1.263 211 W CB -1.310 28.151 29.460 0.001 0.000 1.141 211 W HN 0.156 nan 8.180 nan 0.000 0.468 212 P HA -0.096 nan 4.420 nan 0.000 0.234 212 P C 0.991 178.355 177.300 0.106 0.000 1.167 212 P CA 1.452 64.639 63.100 0.145 0.000 0.763 212 P CB -0.264 31.505 31.700 0.115 0.000 0.835 213 L N -1.674 119.622 121.223 0.122 0.000 2.616 213 L HA 0.156 4.496 4.340 0.000 0.000 0.229 213 L C 2.480 179.409 176.870 0.098 0.000 1.110 213 L CA -0.086 54.808 54.840 0.090 0.000 0.884 213 L CB -0.453 41.652 42.059 0.076 0.000 1.115 213 L HN -0.140 nan 8.230 nan 0.000 0.481 214 L N -0.299 121.004 121.223 0.133 0.000 2.043 214 L HA -0.261 4.079 4.340 0.000 0.000 0.212 214 L C 2.809 179.732 176.870 0.088 0.000 1.075 214 L CA 1.630 56.550 54.840 0.133 0.000 0.752 214 L CB -0.474 41.676 42.059 0.152 0.000 0.891 214 L HN 0.293 nan 8.230 nan 0.000 0.432 215 S N -0.418 115.317 115.700 0.060 0.000 2.356 215 S HA -0.199 4.271 4.470 0.000 0.000 0.223 215 S C 1.607 176.224 174.600 0.029 0.000 1.032 215 S CA 1.630 59.852 58.200 0.036 0.000 1.005 215 S CB -0.162 63.051 63.200 0.022 0.000 0.867 215 S HN 0.398 nan 8.310 nan 0.000 0.449 216 D N 1.218 121.639 120.400 0.034 0.000 2.117 216 D HA -0.030 4.610 4.640 0.000 0.000 0.197 216 D C 1.949 178.268 176.300 0.033 0.000 0.987 216 D CA 0.937 54.953 54.000 0.027 0.000 0.829 216 D CB -0.408 40.410 40.800 0.031 0.000 0.961 216 D HN 0.387 nan 8.370 nan 0.000 0.460 217 L N 0.465 121.717 121.223 0.049 0.000 2.093 217 L HA -0.082 4.258 4.340 0.000 0.000 0.208 217 L C 2.479 179.374 176.870 0.042 0.000 1.085 217 L CA 0.914 55.787 54.840 0.054 0.000 0.755 217 L CB -0.372 41.729 42.059 0.069 0.000 0.904 217 L HN -0.028 nan 8.230 nan 0.000 0.435 218 A N -0.622 122.219 122.820 0.035 0.000 1.902 218 A HA -0.209 4.111 4.320 0.000 0.000 0.217 218 A C 2.262 179.819 177.584 -0.045 0.000 1.181 218 A CA 1.235 53.268 52.037 -0.006 0.000 0.623 218 A CB -0.344 18.660 19.000 0.007 0.000 0.818 218 A HN 0.380 nan 8.150 nan 0.000 0.443 219 Q N -0.498 119.288 119.800 -0.024 0.000 2.124 219 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 219 Q C 2.424 178.410 176.000 -0.023 0.000 0.977 219 Q CA 1.570 57.352 55.803 -0.035 0.000 0.850 219 Q CB -0.641 28.081 28.738 -0.028 0.000 0.901 219 Q HN 0.674 nan 8.270 nan 0.000 0.429 220 A N 0.872 123.699 122.820 0.012 0.000 1.898 220 A HA -0.113 4.208 4.320 0.000 0.000 0.216 220 A C 2.216 179.860 177.584 0.100 0.000 1.181 220 A CA 0.958 53.030 52.037 0.058 0.000 0.620 220 A CB -0.636 18.420 19.000 0.093 0.000 0.819 220 A HN 0.302 nan 8.150 nan 0.000 0.442 221 L N -0.682 120.582 121.223 0.069 0.000 2.141 221 L HA -0.154 4.186 4.340 0.000 0.000 0.209 221 L C 2.584 179.501 176.870 0.079 0.000 1.094 221 L CA 1.689 56.587 54.840 0.097 0.000 0.763 221 L CB -0.408 41.732 42.059 0.134 0.000 0.908 221 L HN 0.497 nan 8.230 nan 0.000 0.437 222 K N 0.635 121.028 120.400 -0.012 0.000 2.057 222 K HA -0.174 4.146 4.320 0.000 0.000 0.207 222 K C 2.274 178.884 176.600 0.016 0.000 1.049 222 K CA 1.188 57.461 56.287 -0.023 0.000 0.931 222 K CB 0.051 32.504 32.500 -0.079 0.000 0.714 222 K HN 0.189 nan 8.250 nan 0.000 0.440 223 R N 0.211 120.718 120.500 0.011 0.000 2.081 223 R HA -0.097 4.243 4.340 0.000 0.000 0.235 223 R C 2.295 178.719 176.300 0.206 0.000 1.131 223 R CA 1.433 57.533 56.100 0.001 0.000 0.960 223 R CB -0.305 29.858 30.300 -0.227 0.000 0.856 223 R HN 0.070 nan 8.270 nan 0.000 0.436 224 V N 0.966 121.047 119.914 0.278 0.000 2.295 224 V HA -0.253 3.867 4.120 0.000 0.000 0.246 224 V C 2.464 178.654 176.094 0.160 0.000 1.049 224 V CA 1.996 64.484 62.300 0.313 0.000 1.024 224 V CB -0.758 31.163 31.823 0.162 0.000 0.648 224 V HN 0.411 nan 8.190 nan 0.000 0.447 225 A N -0.251 122.453 122.820 -0.192 0.000 1.908 225 A HA -0.268 4.052 4.320 0.000 0.000 0.218 225 A C 2.146 179.779 177.584 0.083 0.000 1.181 225 A CA 2.014 53.892 52.037 -0.264 0.000 0.627 225 A CB -0.504 18.392 19.000 -0.173 0.000 0.818 225 A HN 0.657 nan 8.150 nan 0.000 0.445 226 E N -0.404 119.836 120.200 0.067 0.000 2.204 226 E HA -0.035 4.315 4.350 0.000 0.000 0.194 226 E C 2.033 178.639 176.600 0.010 0.000 0.989 226 E CA 0.774 57.200 56.400 0.043 0.000 0.824 226 E CB -0.218 29.491 29.700 0.016 0.000 0.756 226 E HN 0.633 nan 8.360 nan 0.000 0.477 227 A N 0.272 123.104 122.820 0.019 0.000 2.169 227 A HA 0.021 4.341 4.320 0.000 0.000 0.212 227 A C 0.518 177.766 177.584 -0.559 0.000 1.153 227 A CA 0.441 52.346 52.037 -0.219 0.000 0.756 227 A CB 0.081 18.965 19.000 -0.193 0.000 0.813 227 A HN 0.127 nan 8.150 nan 0.000 0.471 228 F N -0.260 119.758 119.950 0.113 0.000 2.584 228 F HA 0.297 4.824 4.527 0.000 0.000 0.328 228 F C -1.677 174.190 175.800 0.111 0.000 1.407 228 F CA -1.979 56.101 58.000 0.134 0.000 1.145 228 F CB 1.364 40.517 39.000 0.255 0.000 1.440 228 F HN 0.046 nan 8.300 nan 0.000 0.580 229 P HA -0.211 nan 4.420 nan 0.000 0.221 229 P C 1.039 178.313 177.300 -0.043 0.000 1.145 229 P CA 1.668 64.741 63.100 -0.046 0.000 0.795 229 P CB 0.169 31.740 31.700 -0.214 0.000 0.775 230 H N -1.006 118.138 119.070 0.123 0.000 2.547 230 H HA 0.241 4.797 4.556 0.000 0.000 0.266 230 H C 1.090 176.424 175.328 0.010 0.000 0.988 230 H CA 0.188 56.270 56.048 0.057 0.000 1.147 230 H CB -0.087 29.700 29.762 0.042 0.000 1.365 230 H HN 0.210 nan 8.280 nan 0.000 0.589 231 L N 0.693 121.998 121.223 0.137 0.000 2.331 231 L HA 0.328 4.668 4.340 0.000 0.000 0.275 231 L C 0.200 177.010 176.870 -0.100 0.000 1.022 231 L CA -0.495 54.294 54.840 -0.085 0.000 0.812 231 L CB 1.864 43.775 42.059 -0.246 0.000 1.257 231 L HN -0.151 nan 8.230 nan 0.000 0.435 232 T N 1.786 116.202 114.554 -0.230 0.000 2.770 232 T HA 0.491 4.841 4.350 0.000 0.000 0.283 232 T C -0.601 173.943 174.700 -0.259 0.000 0.988 232 T CA -0.264 61.793 62.100 -0.072 0.000 0.957 232 T CB 0.425 69.347 68.868 0.090 0.000 0.930 232 T HN 0.086 nan 8.240 nan 0.000 0.443 233 F N 2.656 122.444 119.950 -0.270 0.000 2.371 233 F HA 0.432 4.959 4.527 0.000 0.000 0.363 233 F C 0.256 175.854 175.800 -0.336 0.000 1.122 233 F CA -0.970 56.727 58.000 -0.505 0.000 1.129 233 F CB 0.771 38.985 39.000 -1.310 0.000 1.173 233 F HN 0.177 nan 8.300 nan 0.000 0.489 234 V N 4.975 124.882 119.914 -0.012 0.000 2.350 234 V HA 0.196 4.316 4.120 0.000 0.000 0.276 234 V C -0.983 175.251 176.094 0.234 0.000 1.028 234 V CA -0.826 61.527 62.300 0.088 0.000 0.860 234 V CB 1.061 32.868 31.823 -0.027 0.000 0.990 234 V HN 0.493 nan 8.190 nan 0.000 0.453 235 Y N 8.261 128.669 120.300 0.181 0.000 2.426 235 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 235 Y C -2.883 173.113 175.900 0.160 0.000 0.989 235 Y CA -3.700 54.539 58.100 0.231 0.000 1.284 235 Y CB 2.300 41.010 38.460 0.416 0.000 1.104 235 Y HN 0.496 nan 8.280 nan 0.000 0.481 236 P HA 0.158 nan 4.420 nan 0.000 0.277 236 P C -0.735 176.612 177.300 0.079 0.000 1.354 236 P CA 0.128 63.298 63.100 0.118 0.000 0.891 236 P CB 0.675 32.419 31.700 0.072 0.000 1.058 237 V N 4.916 124.744 119.914 -0.144 0.000 2.530 237 V HA 0.085 4.206 4.120 0.000 0.000 0.282 237 V C 0.850 176.930 176.094 -0.023 0.000 1.048 237 V CA -0.368 61.820 62.300 -0.186 0.000 0.997 237 V CB -0.370 31.285 31.823 -0.281 0.000 0.987 237 V HN 0.543 nan 8.190 nan 0.000 0.477 238 H N 3.030 122.112 119.070 0.021 0.000 2.929 238 H HA 0.122 4.678 4.556 0.000 0.000 0.358 238 H C 1.018 176.315 175.328 -0.052 0.000 1.111 238 H CA 0.184 56.242 56.048 0.016 0.000 1.409 238 H CB 0.476 30.299 29.762 0.101 0.000 1.373 238 H HN 0.527 nan 8.280 nan 0.000 0.610 239 L N 1.053 122.296 121.223 0.033 0.000 2.275 239 L HA -0.106 4.234 4.340 0.000 0.000 0.215 239 L C 0.197 177.024 176.870 -0.071 0.000 1.119 239 L CA 0.465 55.283 54.840 -0.037 0.000 0.790 239 L CB -0.467 41.576 42.059 -0.027 0.000 0.919 239 L HN 0.644 nan 8.230 nan 0.000 0.443 240 N N 0.964 119.644 118.700 -0.033 0.000 2.315 240 N HA -0.074 4.666 4.740 0.000 0.000 0.270 240 N C -1.804 173.571 175.510 -0.225 0.000 1.329 240 N CA -0.434 52.547 53.050 -0.114 0.000 0.860 240 N CB 0.056 38.457 38.487 -0.145 0.000 1.095 240 N HN -0.054 nan 8.380 nan 0.000 0.487 241 P HA -0.184 nan 4.420 nan 0.000 0.216 241 P C 1.077 178.209 177.300 -0.278 0.000 1.150 241 P CA 0.761 63.721 63.100 -0.234 0.000 0.843 241 P CB 0.278 31.879 31.700 -0.165 0.000 0.787 242 V N -0.717 119.006 119.914 -0.318 0.000 2.332 242 V HA -0.209 3.911 4.120 0.000 0.000 0.248 242 V C 2.408 178.225 176.094 -0.462 0.000 1.055 242 V CA 1.786 63.855 62.300 -0.385 0.000 1.038 242 V CB -1.248 30.266 31.823 -0.515 0.000 0.651 242 V HN -0.000 nan 8.190 nan 0.000 0.450 243 V N -0.044 119.523 119.914 -0.579 0.000 2.307 243 V HA -0.197 3.923 4.120 0.000 0.000 0.245 243 V C 2.602 178.538 176.094 -0.263 0.000 1.045 243 V CA 1.923 63.944 62.300 -0.464 0.000 1.024 243 V CB -0.756 30.814 31.823 -0.422 0.000 0.651 243 V HN 0.465 nan 8.190 nan 0.000 0.449 244 R N -0.064 120.231 120.500 -0.341 0.000 2.092 244 R HA -0.141 4.199 4.340 0.000 0.000 0.231 244 R C 2.221 178.316 176.300 -0.342 0.000 1.119 244 R CA 1.366 57.169 56.100 -0.495 0.000 0.970 244 R CB -0.310 29.464 30.300 -0.878 0.000 0.864 244 R HN 0.598 nan 8.270 nan 0.000 0.440 245 E N 0.478 120.522 120.200 -0.261 0.000 2.204 245 E HA -0.146 4.204 4.350 0.000 0.000 0.195 245 E C 1.869 178.423 176.600 -0.076 0.000 0.990 245 E CA 1.064 57.373 56.400 -0.152 0.000 0.821 245 E CB 0.051 29.668 29.700 -0.139 0.000 0.750 245 E HN 0.357 nan 8.360 nan 0.000 0.477 246 A N 0.600 123.371 122.820 -0.081 0.000 1.878 246 A HA -0.076 4.244 4.320 0.000 0.000 0.213 246 A C 2.409 180.010 177.584 0.030 0.000 1.192 246 A CA 1.169 53.192 52.037 -0.024 0.000 0.619 246 A CB -0.408 18.575 19.000 -0.028 0.000 0.837 246 A HN 0.215 nan 8.150 nan 0.000 0.446 247 V N -4.286 115.668 119.914 0.067 0.000 2.599 247 V HA 0.026 4.146 4.120 0.000 0.000 0.245 247 V C 2.164 178.363 176.094 0.175 0.000 1.046 247 V CA 1.164 63.542 62.300 0.131 0.000 1.065 247 V CB -1.204 30.739 31.823 0.201 0.000 0.703 247 V HN 0.236 nan 8.190 nan 0.000 0.464 248 F N 2.395 122.293 119.950 -0.087 0.000 2.065 248 F HA 0.024 4.551 4.527 0.000 0.000 0.298 248 F C 0.459 176.217 175.800 -0.069 0.000 1.112 248 F CA 1.858 59.807 58.000 -0.085 0.000 1.212 248 F CB -2.273 36.680 39.000 -0.079 0.000 0.975 248 F HN 0.276 nan 8.300 nan 0.000 0.476 249 P HA -0.105 nan 4.420 nan 0.000 0.221 249 P C 1.771 179.069 177.300 -0.002 0.000 1.145 249 P CA 1.475 64.603 63.100 0.046 0.000 0.795 249 P CB 0.009 31.730 31.700 0.035 0.000 0.775 250 V N -0.378 119.528 119.914 -0.015 0.000 2.426 250 V HA -0.042 4.078 4.120 0.000 0.000 0.242 250 V C 2.582 178.606 176.094 -0.117 0.000 1.036 250 V CA 1.189 63.455 62.300 -0.056 0.000 1.044 250 V CB -0.738 31.053 31.823 -0.054 0.000 0.688 250 V HN -0.009 nan 8.190 nan 0.000 0.462 251 L N -1.030 120.093 121.223 -0.166 0.000 2.477 251 L HA 0.159 4.499 4.340 0.000 0.000 0.220 251 L C 0.841 177.591 176.870 -0.201 0.000 1.106 251 L CA 0.175 54.844 54.840 -0.285 0.000 0.851 251 L CB -0.109 41.661 42.059 -0.482 0.000 0.994 251 L HN 0.119 nan 8.230 nan 0.000 0.462 252 K N 1.148 121.435 120.400 -0.188 0.000 2.368 252 K HA 0.251 4.571 4.320 0.000 0.000 0.282 252 K C 1.005 177.550 176.600 -0.090 0.000 1.035 252 K CA 0.826 57.002 56.287 -0.184 0.000 0.973 252 K CB 0.880 33.257 32.500 -0.205 0.000 0.957 252 K HN 0.233 nan 8.250 nan 0.000 0.474 253 G N 1.230 109.996 108.800 -0.056 0.000 2.195 253 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 253 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 253 G C 0.052 174.957 174.900 0.008 0.000 0.984 253 G CA -0.048 45.040 45.100 -0.021 0.000 0.633 253 G HN 0.407 nan 8.290 nan 0.000 0.525 254 V N 2.072 122.001 119.914 0.024 0.000 2.427 254 V HA 0.291 4.411 4.120 0.000 0.000 0.268 254 V C 1.933 178.106 176.094 0.130 0.000 1.046 254 V CA 0.569 62.917 62.300 0.079 0.000 0.970 254 V CB 1.176 33.066 31.823 0.111 0.000 1.001 254 V HN 0.472 nan 8.190 nan 0.000 0.476 255 R N 4.396 124.957 120.500 0.102 0.000 2.133 255 R HA -0.204 4.136 4.340 0.000 0.000 0.245 255 R C 1.477 177.858 176.300 0.136 0.000 1.137 255 R CA 2.360 58.519 56.100 0.098 0.000 0.947 255 R CB 0.042 30.386 30.300 0.073 0.000 0.865 255 R HN 0.945 nan 8.270 nan 0.000 0.437 256 N N -0.816 117.993 118.700 0.182 0.000 2.279 256 N HA -0.012 4.728 4.740 0.000 0.000 0.226 256 N C -0.821 174.834 175.510 0.242 0.000 1.126 256 N CA 0.017 53.189 53.050 0.204 0.000 0.846 256 N CB 0.019 38.638 38.487 0.219 0.000 1.050 256 N HN 0.033 nan 8.380 nan 0.000 0.502 257 F N 0.373 120.425 119.950 0.171 0.000 2.458 257 F HA 0.474 5.002 4.527 0.000 0.000 0.336 257 F C -0.259 175.615 175.800 0.123 0.000 1.114 257 F CA -0.903 57.209 58.000 0.188 0.000 0.987 257 F CB 1.943 41.015 39.000 0.120 0.000 1.130 257 F HN -0.253 nan 8.300 nan 0.000 0.458 258 V N 6.369 126.469 119.914 0.309 0.000 2.378 258 V HA 0.339 4.459 4.120 0.000 0.000 0.288 258 V C -0.322 175.894 176.094 0.203 0.000 1.016 258 V CA -0.760 61.652 62.300 0.188 0.000 0.840 258 V CB 1.429 33.318 31.823 0.110 0.000 0.994 258 V HN 0.506 nan 8.190 nan 0.000 0.431 259 L N 6.551 127.827 121.223 0.087 0.000 2.275 259 L HA 0.620 4.960 4.340 0.000 0.000 0.288 259 L C -0.429 176.426 176.870 -0.024 0.000 1.046 259 L CA -0.179 54.657 54.840 -0.007 0.000 0.805 259 L CB 1.096 43.015 42.059 -0.235 0.000 1.193 259 L HN 0.430 nan 8.230 nan 0.000 0.426 260 L N 1.528 122.751 121.223 0.000 0.000 2.279 260 L HA 0.568 4.908 4.340 0.000 0.000 0.262 260 L C -0.606 176.261 176.870 -0.005 0.000 1.019 260 L CA -1.066 53.774 54.840 0.000 0.000 0.823 260 L CB 1.997 44.059 42.059 0.005 0.000 1.358 260 L HN 0.440 nan 8.230 nan 0.000 0.432 261 D N 0.120 120.515 120.400 -0.009 0.000 2.348 261 D HA 0.293 4.933 4.640 0.000 0.000 0.249 261 D C -2.331 173.934 176.300 -0.058 0.000 1.110 261 D CA -1.220 52.764 54.000 -0.026 0.000 0.967 261 D CB 0.694 41.482 40.800 -0.020 0.000 1.139 261 D HN 0.151 nan 8.370 nan 0.000 0.466 262 P HA -0.005 nan 4.420 nan 0.000 0.263 262 P C -0.426 176.820 177.300 -0.089 0.000 1.175 262 P CA 0.458 63.466 63.100 -0.154 0.000 0.761 262 P CB 0.458 32.021 31.700 -0.229 0.000 0.794 263 L N 2.255 123.434 121.223 -0.073 0.000 2.387 263 L HA 0.348 4.688 4.340 0.000 0.000 0.266 263 L C 1.107 177.959 176.870 -0.031 0.000 1.059 263 L CA -0.808 54.003 54.840 -0.049 0.000 0.801 263 L CB 0.573 42.603 42.059 -0.047 0.000 1.223 263 L HN 0.334 nan 8.230 nan 0.000 0.456 264 E N -0.401 119.786 120.200 -0.022 0.000 2.374 264 E HA -0.019 4.331 4.350 0.000 0.000 0.260 264 E C 0.060 176.686 176.600 0.044 0.000 1.101 264 E CA -0.323 56.084 56.400 0.012 0.000 0.907 264 E CB 0.745 30.443 29.700 -0.004 0.000 1.014 264 E HN 0.408 nan 8.360 nan 0.000 0.427 265 Y N 2.000 122.269 120.300 -0.052 0.000 2.030 265 Y HA -0.288 4.262 4.550 0.000 0.000 0.272 265 Y C 2.089 177.950 175.900 -0.064 0.000 1.185 265 Y CA 2.442 60.516 58.100 -0.043 0.000 1.120 265 Y CB -0.792 37.653 38.460 -0.026 0.000 0.955 265 Y HN 0.693 nan 8.280 nan 0.000 0.495 266 G N -1.034 107.704 108.800 -0.104 0.000 2.418 266 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 266 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 266 G C 1.266 176.059 174.900 -0.179 0.000 1.158 266 G CA 0.733 45.705 45.100 -0.213 0.000 0.771 266 G HN 0.450 nan 8.290 nan 0.000 0.545 270 A N 0.195 122.927 122.820 -0.147 0.000 1.902 270 A HA 0.335 4.655 4.320 0.000 0.000 0.217 270 A C 1.314 178.834 177.584 -0.107 0.000 1.181 270 A CA 1.598 53.568 52.037 -0.112 0.000 0.623 270 A CB -0.708 18.228 19.000 -0.108 0.000 0.818 270 A HN 1.230 nan 8.150 nan 0.000 0.443 274 A N 0.896 123.714 122.820 -0.004 0.000 2.251 274 A HA 0.355 4.675 4.320 0.000 0.000 0.209 274 A C 0.187 177.841 177.584 0.117 0.000 1.187 274 A CA 0.265 52.337 52.037 0.058 0.000 0.823 274 A CB 0.156 19.199 19.000 0.072 0.000 0.846 274 A HN 0.187 nan 8.150 nan 0.000 0.486 275 S N -0.803 114.926 115.700 0.049 0.000 2.608 275 S HA 0.516 4.986 4.470 0.000 0.000 0.291 275 S C 0.922 175.512 174.600 -0.016 0.000 1.146 275 S CA -0.588 57.634 58.200 0.038 0.000 1.043 275 S CB 1.345 64.544 63.200 -0.001 0.000 1.037 275 S HN 0.326 nan 8.310 nan 0.000 0.520 276 L N 0.801 121.989 121.223 -0.059 0.000 2.341 276 L HA 0.316 4.656 4.340 0.000 0.000 0.214 276 L C -0.009 176.815 176.870 -0.077 0.000 1.115 276 L CA 0.579 55.371 54.840 -0.080 0.000 0.820 276 L CB -0.089 41.894 42.059 -0.127 0.000 0.944 276 L HN 0.415 nan 8.230 nan 0.000 0.452 277 L N -0.613 120.561 121.223 -0.081 0.000 2.653 277 L HA 0.515 4.855 4.340 0.000 0.000 0.257 277 L C -1.878 174.966 176.870 -0.043 0.000 0.969 277 L CA -0.571 54.232 54.840 -0.062 0.000 0.869 277 L CB 1.985 43.992 42.059 -0.086 0.000 1.439 277 L HN -0.211 nan 8.230 nan 0.000 0.414 278 L N 4.192 125.406 121.223 -0.015 0.000 2.333 278 L HA 0.823 5.163 4.340 0.000 0.000 0.280 278 L C -1.436 175.446 176.870 0.020 0.000 1.004 278 L CA -0.343 54.500 54.840 0.006 0.000 0.820 278 L CB 1.874 43.943 42.059 0.016 0.000 1.247 278 L HN 0.402 nan 8.230 nan 0.000 0.416 279 V N 4.800 124.733 119.914 0.032 0.000 2.384 279 V HA 0.783 4.903 4.120 0.000 0.000 0.287 279 V C 0.121 176.239 176.094 0.039 0.000 1.020 279 V CA -0.137 62.187 62.300 0.040 0.000 0.850 279 V CB 1.269 33.128 31.823 0.061 0.000 0.987 279 V HN 0.946 nan 8.190 nan 0.000 0.436 280 T N 1.943 116.523 114.554 0.045 0.000 2.739 280 T HA 0.422 4.772 4.350 0.000 0.000 0.303 280 T C -1.140 173.587 174.700 0.044 0.000 1.389 280 T CA -0.084 62.054 62.100 0.063 0.000 1.001 280 T CB 2.040 70.961 68.868 0.089 0.000 1.436 280 T HN 0.804 nan 8.240 nan 0.000 0.500 281 D N -0.026 120.396 120.400 0.037 0.000 2.556 281 D HA 0.253 4.893 4.640 0.000 0.000 0.237 281 D C 0.040 176.296 176.300 -0.073 0.000 1.296 281 D CA -0.199 53.789 54.000 -0.020 0.000 0.807 281 D CB 0.169 40.946 40.800 -0.039 0.000 1.084 281 D HN 0.311 nan 8.370 nan 0.000 0.510 282 S N -0.447 115.246 115.700 -0.013 0.000 2.437 282 S HA 0.554 5.024 4.470 0.000 0.000 0.305 282 S C 1.401 176.018 174.600 0.028 0.000 1.109 282 S CA -0.123 58.073 58.200 -0.007 0.000 1.099 282 S CB 1.324 64.647 63.200 0.204 0.000 1.004 282 S HN 0.171 nan 8.310 nan 0.000 0.475 283 G N 3.821 112.622 108.800 0.002 0.000 2.408 283 G HA2 -0.034 3.926 3.960 0.000 0.000 0.217 283 G HA3 -0.034 3.926 3.960 0.000 0.000 0.217 283 G C 1.329 176.236 174.900 0.013 0.000 1.150 283 G CA 0.712 45.817 45.100 0.009 0.000 0.776 283 G HN 0.903 nan 8.290 nan 0.000 0.542 284 G N 0.903 109.722 108.800 0.033 0.000 2.421 284 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 284 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 284 G C 1.783 176.713 174.900 0.050 0.000 1.171 284 G CA 0.674 45.794 45.100 0.035 0.000 0.775 284 G HN 0.412 nan 8.290 nan 0.000 0.543 285 L N 0.110 121.389 121.223 0.093 0.000 2.141 285 L HA -0.075 4.265 4.340 0.000 0.000 0.209 285 L C 2.995 179.901 176.870 0.059 0.000 1.094 285 L CA 1.061 55.955 54.840 0.090 0.000 0.763 285 L CB -0.316 41.823 42.059 0.133 0.000 0.908 285 L HN 0.284 nan 8.230 nan 0.000 0.437 286 Q N 0.880 120.713 119.800 0.054 0.000 2.084 286 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 286 Q C 1.773 177.803 176.000 0.050 0.000 0.978 286 Q CA 1.748 57.583 55.803 0.053 0.000 0.844 286 Q CB 0.013 28.785 28.738 0.056 0.000 0.898 286 Q HN 0.578 nan 8.270 nan 0.000 0.426 287 E N 0.168 120.368 120.200 -0.001 0.000 2.150 287 E HA -0.151 4.199 4.350 0.000 0.000 0.193 287 E C 1.970 178.554 176.600 -0.026 0.000 0.985 287 E CA 0.797 57.151 56.400 -0.077 0.000 0.814 287 E CB 0.065 29.582 29.700 -0.305 0.000 0.752 287 E HN 0.477 nan 8.360 nan 0.000 0.466 288 E N 0.136 120.336 120.200 -0.001 0.000 2.072 288 E HA -0.126 4.224 4.350 0.000 0.000 0.191 288 E C 2.215 178.825 176.600 0.016 0.000 0.985 288 E CA 0.822 57.229 56.400 0.012 0.000 0.801 288 E CB -0.156 29.557 29.700 0.021 0.000 0.750 288 E HN 0.283 nan 8.360 nan 0.000 0.452 289 G N 1.340 110.157 108.800 0.027 0.000 2.440 289 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 289 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 289 G C 1.697 176.624 174.900 0.045 0.000 1.154 289 G CA 0.949 46.066 45.100 0.028 0.000 0.767 289 G HN 0.346 nan 8.290 nan 0.000 0.552 290 A N 1.070 123.937 122.820 0.078 0.000 1.972 290 A HA 0.266 4.586 4.320 0.000 0.000 0.219 290 A C 2.781 180.427 177.584 0.104 0.000 1.169 290 A CA 2.163 54.269 52.037 0.115 0.000 0.635 290 A CB -0.657 18.476 19.000 0.220 0.000 0.810 290 A HN 0.795 nan 8.150 nan 0.000 0.446 291 A N -0.406 122.465 122.820 0.084 0.000 1.933 291 A HA 0.036 4.356 4.320 0.000 0.000 0.218 291 A C 1.934 179.541 177.584 0.038 0.000 1.175 291 A CA 1.383 53.458 52.037 0.062 0.000 0.628 291 A CB -0.452 18.569 19.000 0.036 0.000 0.814 291 A HN 0.474 nan 8.150 nan 0.000 0.444 292 L N -1.125 120.112 121.223 0.024 0.000 2.591 292 L HA 0.221 4.561 4.340 0.000 0.000 0.228 292 L C 1.515 178.394 176.870 0.015 0.000 1.133 292 L CA 0.434 55.279 54.840 0.009 0.000 0.880 292 L CB -0.206 41.847 42.059 -0.010 0.000 1.033 292 L HN 0.543 nan 8.230 nan 0.000 0.450 293 G N 0.753 109.570 108.800 0.029 0.000 2.198 293 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 293 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 293 G C -0.005 174.905 174.900 0.016 0.000 1.042 293 G CA 0.086 45.202 45.100 0.026 0.000 0.791 293 G HN 0.127 nan 8.290 nan 0.000 0.502 294 V N 1.005 120.928 119.914 0.015 0.000 2.394 294 V HA 0.433 4.553 4.120 0.000 0.000 0.282 294 V C -1.486 174.614 176.094 0.010 0.000 1.031 294 V CA -1.772 60.531 62.300 0.005 0.000 0.881 294 V CB 1.738 33.561 31.823 -0.001 0.000 0.982 294 V HN 0.128 nan 8.190 nan 0.000 0.451 295 P HA 0.142 nan 4.420 nan 0.000 0.266 295 P C -0.885 176.419 177.300 0.006 0.000 1.195 295 P CA 0.173 63.275 63.100 0.002 0.000 0.768 295 P CB 0.530 32.222 31.700 -0.013 0.000 0.838 296 V N 4.061 123.985 119.914 0.017 0.000 2.588 296 V HA 0.359 4.479 4.120 0.000 0.000 0.304 296 V C -0.243 175.864 176.094 0.022 0.000 1.042 296 V CA -0.748 61.566 62.300 0.023 0.000 0.877 296 V CB 2.332 34.178 31.823 0.039 0.000 0.996 296 V HN 0.307 nan 8.190 nan 0.000 0.425 297 V N 6.404 126.331 119.914 0.021 0.000 2.417 297 V HA 0.620 4.740 4.120 0.000 0.000 0.291 297 V C -0.488 175.623 176.094 0.028 0.000 1.024 297 V CA -0.196 62.117 62.300 0.022 0.000 0.861 297 V CB 1.912 33.746 31.823 0.018 0.000 0.985 297 V HN 0.653 nan 8.190 nan 0.000 0.436 298 V N 8.149 128.079 119.914 0.027 0.000 2.370 298 V HA 0.350 4.470 4.120 0.000 0.000 0.279 298 V C 0.100 176.208 176.094 0.023 0.000 1.029 298 V CA -0.580 61.735 62.300 0.026 0.000 0.870 298 V CB 1.403 33.241 31.823 0.024 0.000 0.984 298 V HN 0.718 nan 8.190 nan 0.000 0.451 299 L N 7.279 128.516 121.223 0.022 0.000 2.480 299 L HA 0.407 4.747 4.340 0.000 0.000 0.243 299 L C 0.607 177.484 176.870 0.012 0.000 1.315 299 L CA 0.799 55.653 54.840 0.024 0.000 1.231 299 L CB -1.428 40.650 42.059 0.032 0.000 1.444 299 L HN 0.596 nan 8.230 nan 0.000 0.409 300 R N -0.183 120.322 120.500 0.009 0.000 2.764 300 R HA 0.358 4.699 4.340 0.000 0.000 0.270 300 R C 0.303 176.606 176.300 0.006 0.000 1.014 300 R CA -0.860 55.240 56.100 -0.000 0.000 0.904 300 R CB 1.284 31.578 30.300 -0.011 0.000 1.236 300 R HN 0.025 nan 8.270 nan 0.000 0.466 301 N N -0.221 118.481 118.700 0.003 0.000 2.415 301 N HA 0.021 4.761 4.740 0.000 0.000 0.176 301 N C 0.107 175.620 175.510 0.005 0.000 1.042 301 N CA 0.675 53.729 53.050 0.006 0.000 0.902 301 N CB 0.821 39.311 38.487 0.005 0.000 0.986 301 N HN 0.155 nan 8.380 nan 0.000 0.447 302 V N 0.521 120.435 119.914 0.002 0.000 3.114 302 V HA 0.377 4.497 4.120 0.000 0.000 0.308 302 V C -0.894 175.202 176.094 0.004 0.000 1.168 302 V CA -0.674 61.628 62.300 0.003 0.000 1.015 302 V CB 2.046 33.870 31.823 0.001 0.000 1.050 302 V HN 0.237 nan 8.190 nan 0.000 0.433 303 T N 0.647 115.207 114.554 0.010 0.000 2.922 303 T HA 0.421 4.771 4.350 0.000 0.000 0.285 303 T C 0.524 175.232 174.700 0.015 0.000 1.005 303 T CA -0.097 62.013 62.100 0.016 0.000 1.061 303 T CB 1.485 70.371 68.868 0.029 0.000 1.007 303 T HN 0.858 nan 8.240 nan 0.000 0.502 304 E N 0.650 120.859 120.200 0.015 0.000 2.476 304 E HA 0.096 4.446 4.350 0.000 0.000 0.191 304 E C -0.028 176.590 176.600 0.030 0.000 1.064 304 E CA -0.151 56.256 56.400 0.012 0.000 0.866 304 E CB 0.243 29.943 29.700 -0.001 0.000 0.952 304 E HN 0.478 nan 8.360 nan 0.000 0.492 305 R N -0.095 120.433 120.500 0.046 0.000 2.572 305 R HA 0.118 4.458 4.340 0.000 0.000 0.273 305 R C -2.339 174.002 176.300 0.068 0.000 1.168 305 R CA -1.043 55.099 56.100 0.070 0.000 1.021 305 R CB 1.603 31.970 30.300 0.112 0.000 1.249 305 R HN -0.045 nan 8.270 nan 0.000 0.423 306 P HA -0.103 nan 4.420 nan 0.000 0.225 306 P C 0.104 177.422 177.300 0.031 0.000 1.156 306 P CA 1.058 64.180 63.100 0.036 0.000 0.787 306 P CB 0.602 32.317 31.700 0.025 0.000 0.802 307 E N 0.926 121.151 120.200 0.041 0.000 2.049 307 E HA -0.160 4.190 4.350 0.000 0.000 0.198 307 E C 2.463 179.040 176.600 -0.037 0.000 1.007 307 E CA 1.931 58.326 56.400 -0.009 0.000 0.809 307 E CB -1.695 27.992 29.700 -0.022 0.000 0.749 307 E HN 0.279 nan 8.360 nan 0.000 0.450 308 G N 0.926 109.746 108.800 0.033 0.000 2.459 308 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 308 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 308 G C 1.540 176.456 174.900 0.027 0.000 1.183 308 G CA 0.993 46.123 45.100 0.050 0.000 0.776 308 G HN 0.196 nan 8.290 nan 0.000 0.552 309 L N 0.894 122.136 121.223 0.033 0.000 2.012 309 L HA 0.011 4.351 4.340 0.000 0.000 0.210 309 L C 2.715 179.589 176.870 0.006 0.000 1.073 309 L CA 2.606 57.459 54.840 0.021 0.000 0.748 309 L CB -0.542 41.531 42.059 0.022 0.000 0.891 309 L HN 0.303 nan 8.230 nan 0.000 0.431 310 K N -0.754 119.645 120.400 -0.001 0.000 2.057 310 K HA -0.160 4.160 4.320 0.000 0.000 0.207 310 K C 1.853 178.440 176.600 -0.021 0.000 1.049 310 K CA 1.376 57.656 56.287 -0.011 0.000 0.931 310 K CB -0.225 32.266 32.500 -0.015 0.000 0.714 310 K HN 0.423 nan 8.250 nan 0.000 0.440 311 A N 0.241 123.042 122.820 -0.033 0.000 2.119 311 A HA 0.107 4.427 4.320 0.000 0.000 0.217 311 A C 1.379 178.951 177.584 -0.019 0.000 1.153 311 A CA 1.123 53.137 52.037 -0.039 0.000 0.692 311 A CB -0.536 18.418 19.000 -0.076 0.000 0.799 311 A HN 0.608 nan 8.150 nan 0.000 0.458 312 G N -0.258 108.537 108.800 -0.007 0.000 2.160 312 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 312 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 312 G C 0.621 175.526 174.900 0.009 0.000 1.022 312 G CA 0.449 45.549 45.100 0.001 0.000 0.741 312 G HN 1.249 nan 8.290 nan 0.000 0.508 313 I N -2.299 118.282 120.570 0.018 0.000 3.860 313 I HA 0.579 4.749 4.170 0.000 0.000 0.319 313 I C 0.637 176.779 176.117 0.042 0.000 1.279 313 I CA 0.007 61.327 61.300 0.034 0.000 1.220 313 I CB -0.001 38.032 38.000 0.055 0.000 1.027 313 I HN 0.298 nan 8.210 nan 0.000 0.428 314 L N -0.917 120.328 121.223 0.037 0.000 2.409 314 L HA 0.691 5.031 4.340 0.000 0.000 0.255 314 L C -0.933 175.952 176.870 0.025 0.000 1.027 314 L CA -0.952 53.910 54.840 0.036 0.000 0.834 314 L CB 1.641 43.731 42.059 0.051 0.000 1.426 314 L HN -0.016 nan 8.230 nan 0.000 0.411 315 K N 1.327 121.740 120.400 0.022 0.000 2.427 315 K HA 0.691 5.011 4.320 0.000 0.000 0.252 315 K C -1.571 175.040 176.600 0.019 0.000 0.931 315 K CA -0.648 55.649 56.287 0.017 0.000 0.793 315 K CB 1.800 34.306 32.500 0.010 0.000 1.211 315 K HN 0.821 nan 8.250 nan 0.000 0.426 316 L N 3.097 124.331 121.223 0.018 0.000 2.326 316 L HA 0.350 4.691 4.340 0.000 0.000 0.278 316 L C 0.735 177.616 176.870 0.019 0.000 1.092 316 L CA -0.141 54.710 54.840 0.018 0.000 0.810 316 L CB 1.553 43.622 42.059 0.016 0.000 1.153 316 L HN 0.916 nan 8.230 nan 0.000 0.439 317 A N 2.399 125.232 122.820 0.022 0.000 2.382 317 A HA 0.545 4.865 4.320 0.000 0.000 0.228 317 A C 0.904 178.506 177.584 0.029 0.000 1.217 317 A CA 0.372 52.425 52.037 0.026 0.000 0.923 317 A CB 0.040 19.059 19.000 0.032 0.000 0.979 317 A HN 0.963 nan 8.150 nan 0.000 0.515 318 G N -0.632 108.183 108.800 0.024 0.000 2.741 318 G HA2 -0.106 3.854 3.960 0.000 0.000 0.222 318 G HA3 -0.106 3.854 3.960 0.000 0.000 0.222 318 G C 0.477 175.393 174.900 0.028 0.000 1.364 318 G CA 0.579 45.694 45.100 0.024 0.000 0.866 318 G HN 1.287 nan 8.290 nan 0.000 0.555 319 T N -2.867 111.703 114.554 0.027 0.000 3.084 319 T HA 0.422 4.772 4.350 0.000 0.000 0.270 319 T C 0.285 175.007 174.700 0.037 0.000 1.008 319 T CA 0.997 63.116 62.100 0.031 0.000 0.900 319 T CB 0.524 69.407 68.868 0.024 0.000 1.084 319 T HN 0.788 nan 8.240 nan 0.000 0.538 320 D N 2.456 122.879 120.400 0.038 0.000 2.317 320 D HA 0.296 4.936 4.640 0.000 0.000 0.252 320 D C -1.448 174.884 176.300 0.053 0.000 1.174 320 D CA -2.159 51.865 54.000 0.040 0.000 0.866 320 D CB 1.589 42.411 40.800 0.037 0.000 1.127 320 D HN -0.076 nan 8.370 nan 0.000 0.467 321 P HA -0.214 nan 4.420 nan 0.000 0.215 321 P C 0.967 178.321 177.300 0.089 0.000 1.163 321 P CA 1.207 64.343 63.100 0.060 0.000 0.894 321 P CB 0.202 31.924 31.700 0.035 0.000 0.791 322 E N -0.349 119.897 120.200 0.076 0.000 2.077 322 E HA -0.126 4.224 4.350 0.000 0.000 0.193 322 E C 2.180 178.871 176.600 0.151 0.000 0.989 322 E CA 1.952 58.419 56.400 0.111 0.000 0.800 322 E CB -1.399 28.345 29.700 0.073 0.000 0.746 322 E HN 0.144 nan 8.360 nan 0.000 0.452 323 G N -0.004 108.856 108.800 0.100 0.000 2.422 323 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 323 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 323 G C 1.728 176.680 174.900 0.088 0.000 1.146 323 G CA 0.973 46.123 45.100 0.083 0.000 0.769 323 G HN 0.257 nan 8.290 nan 0.000 0.547 324 V N -0.022 119.952 119.914 0.099 0.000 2.343 324 V HA -0.208 3.912 4.120 0.000 0.000 0.247 324 V C 2.281 178.450 176.094 0.125 0.000 1.051 324 V CA 1.847 64.204 62.300 0.096 0.000 1.036 324 V CB -0.698 31.182 31.823 0.095 0.000 0.654 324 V HN 0.505 nan 8.190 nan 0.000 0.451 325 Y N 1.443 121.772 120.300 0.049 0.000 2.145 325 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 325 Y C 2.706 178.652 175.900 0.078 0.000 1.145 325 Y CA 1.816 59.955 58.100 0.064 0.000 1.148 325 Y CB -0.320 38.170 38.460 0.050 0.000 0.981 325 Y HN 0.093 nan 8.280 nan 0.000 0.507 326 R N -0.605 119.889 120.500 -0.009 0.000 2.083 326 R HA -0.150 4.190 4.340 0.000 0.000 0.237 326 R C 2.224 178.471 176.300 -0.088 0.000 1.137 326 R CA 1.796 57.839 56.100 -0.095 0.000 0.951 326 R CB -0.795 29.527 30.300 0.038 0.000 0.851 326 R HN 0.288 nan 8.270 nan 0.000 0.434 327 V N 0.480 120.378 119.914 -0.027 0.000 2.307 327 V HA -0.199 3.921 4.120 0.000 0.000 0.245 327 V C 2.347 178.423 176.094 -0.029 0.000 1.045 327 V CA 1.578 63.869 62.300 -0.016 0.000 1.024 327 V CB -0.269 31.559 31.823 0.009 0.000 0.651 327 V HN 0.124 nan 8.190 nan 0.000 0.449 328 V N 0.041 119.938 119.914 -0.027 0.000 2.358 328 V HA -0.271 3.849 4.120 0.000 0.000 0.246 328 V C 2.399 178.462 176.094 -0.052 0.000 1.047 328 V CA 2.353 64.639 62.300 -0.024 0.000 1.035 328 V CB -0.678 31.161 31.823 0.027 0.000 0.658 328 V HN 0.569 nan 8.190 nan 0.000 0.452 329 K N 0.405 120.757 120.400 -0.079 0.000 2.057 329 K HA -0.138 4.182 4.320 0.000 0.000 0.207 329 K C 2.174 178.816 176.600 0.070 0.000 1.049 329 K CA 1.669 57.991 56.287 0.058 0.000 0.931 329 K CB -0.624 31.723 32.500 -0.255 0.000 0.714 329 K HN 0.464 nan 8.250 nan 0.000 0.440 330 G N 1.569 110.356 108.800 -0.022 0.000 2.418 330 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 330 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 330 G C 1.402 176.305 174.900 0.006 0.000 1.158 330 G CA 0.852 45.953 45.100 0.002 0.000 0.771 330 G HN 0.307 nan 8.290 nan 0.000 0.545 331 L N 0.430 121.642 121.223 -0.020 0.000 2.056 331 L HA 0.160 4.501 4.340 0.000 0.000 0.207 331 L C 2.638 179.473 176.870 -0.058 0.000 1.078 331 L CA 1.277 56.098 54.840 -0.033 0.000 0.749 331 L CB -0.434 41.602 42.059 -0.039 0.000 0.901 331 L HN 0.193 nan 8.230 nan 0.000 0.433 332 L N -0.775 120.376 121.223 -0.121 0.000 2.265 332 L HA -0.156 4.184 4.340 0.000 0.000 0.215 332 L C 1.603 178.442 176.870 -0.052 0.000 1.117 332 L CA 0.995 55.694 54.840 -0.234 0.000 0.782 332 L CB -0.356 41.256 42.059 -0.746 0.000 0.914 332 L HN 0.364 nan 8.230 nan 0.000 0.441 333 E N -0.652 119.590 120.200 0.071 0.000 2.451 333 E HA 0.048 4.398 4.350 0.000 0.000 0.194 333 E C 0.085 176.718 176.600 0.056 0.000 1.027 333 E CA -0.169 56.305 56.400 0.123 0.000 0.914 333 E CB 0.259 30.065 29.700 0.177 0.000 1.054 333 E HN 0.154 nan 8.360 nan 0.000 0.461 334 N N 1.188 119.901 118.700 0.022 0.000 2.841 334 N HA 0.103 4.843 4.740 0.000 0.000 0.257 334 N C -2.027 173.482 175.510 -0.002 0.000 1.396 334 N CA -1.963 51.093 53.050 0.010 0.000 0.823 334 N CB 1.048 39.538 38.487 0.005 0.000 1.162 334 N HN -0.078 nan 8.380 nan 0.000 0.503 335 P HA -0.129 nan 4.420 nan 0.000 0.218 335 P C 0.503 177.798 177.300 -0.008 0.000 1.148 335 P CA 1.256 64.351 63.100 -0.008 0.000 0.822 335 P CB 0.716 32.413 31.700 -0.004 0.000 0.784 336 E N 0.368 120.566 120.200 -0.003 0.000 2.072 336 E HA -0.176 4.174 4.350 0.000 0.000 0.191 336 E C 2.242 178.839 176.600 -0.005 0.000 0.985 336 E CA 1.064 57.462 56.400 -0.003 0.000 0.801 336 E CB -0.596 29.104 29.700 -0.001 0.000 0.750 336 E HN 0.423 nan 8.360 nan 0.000 0.452 337 E N 0.639 120.836 120.200 -0.005 0.000 2.072 337 E HA -0.159 4.191 4.350 0.000 0.000 0.191 337 E C 1.952 178.546 176.600 -0.009 0.000 0.985 337 E CA 0.658 57.054 56.400 -0.006 0.000 0.801 337 E CB -0.004 29.693 29.700 -0.005 0.000 0.750 337 E HN 0.207 nan 8.360 nan 0.000 0.452 338 L N 0.315 121.529 121.223 -0.015 0.000 2.046 338 L HA -0.179 4.161 4.340 0.000 0.000 0.208 338 L C 2.763 179.625 176.870 -0.014 0.000 1.077 338 L CA 1.261 56.089 54.840 -0.020 0.000 0.747 338 L CB -0.473 41.566 42.059 -0.032 0.000 0.896 338 L HN 0.185 nan 8.230 nan 0.000 0.432 339 S N -0.566 115.127 115.700 -0.012 0.000 2.368 339 S HA -0.100 4.370 4.470 0.000 0.000 0.225 339 S C 1.397 175.995 174.600 -0.004 0.000 1.030 339 S CA 0.648 58.843 58.200 -0.008 0.000 0.999 339 S CB 0.020 63.215 63.200 -0.008 0.000 0.844 339 S HN 0.223 nan 8.310 nan 0.000 0.459 343 K N 1.561 121.966 120.400 0.009 0.000 2.393 343 K HA 0.317 4.637 4.320 0.000 0.000 0.193 343 K C 0.604 177.211 176.600 0.012 0.000 1.026 343 K CA 0.320 56.613 56.287 0.010 0.000 1.064 343 K CB 0.886 33.389 32.500 0.005 0.000 0.833 343 K HN 0.066 nan 8.250 nan 0.000 0.521 344 A N 2.465 125.292 122.820 0.012 0.000 2.498 344 A HA -0.008 4.312 4.320 0.000 0.000 0.239 344 A C 0.011 177.606 177.584 0.019 0.000 1.068 344 A CA -0.046 51.997 52.037 0.010 0.000 0.766 344 A CB 0.113 19.118 19.000 0.007 0.000 1.003 344 A HN 0.178 nan 8.150 nan 0.000 0.497 345 K N 2.507 122.916 120.400 0.014 0.000 2.416 345 K HA -0.026 4.294 4.320 0.000 0.000 0.283 345 K C -0.026 176.598 176.600 0.039 0.000 1.037 345 K CA -0.306 56.001 56.287 0.033 0.000 0.995 345 K CB 0.261 32.770 32.500 0.015 0.000 0.938 345 K HN 0.784 nan 8.250 nan 0.000 0.475 346 N N 6.143 124.893 118.700 0.082 0.000 2.431 346 N HA 0.017 4.757 4.740 0.000 0.000 0.265 346 N C -1.749 173.806 175.510 0.075 0.000 1.184 346 N CA -1.566 51.528 53.050 0.073 0.000 0.943 346 N CB 1.130 39.696 38.487 0.131 0.000 1.080 346 N HN 0.478 nan 8.380 nan 0.000 0.477 347 P HA -0.038 nan 4.420 nan 0.000 0.242 347 P C 0.021 177.260 177.300 -0.102 0.000 1.197 347 P CA 0.834 63.840 63.100 -0.157 0.000 0.765 347 P CB 0.052 31.522 31.700 -0.383 0.000 0.936 348 Y N 0.014 120.407 120.300 0.156 0.000 2.524 348 Y HA 0.495 5.045 4.550 0.000 0.000 0.270 348 Y C 1.632 177.270 175.900 -0.437 0.000 1.094 348 Y CA 0.470 58.542 58.100 -0.046 0.000 1.276 348 Y CB 0.089 38.522 38.460 -0.046 0.000 1.130 348 Y HN -0.014 nan 8.280 nan 0.000 0.536 349 G N -0.081 108.563 108.800 -0.260 0.000 2.340 349 G HA2 0.210 4.170 3.960 0.000 0.000 0.298 349 G HA3 0.210 4.170 3.960 0.000 0.000 0.298 349 G C -1.405 173.392 174.900 -0.172 0.000 1.498 349 G CA -0.351 44.311 45.100 -0.729 0.000 0.847 349 G HN 0.034 nan 8.290 nan 0.000 0.594 350 D N -1.132 119.183 120.400 -0.142 0.000 2.325 350 D HA 0.365 5.005 4.640 0.000 0.000 0.225 350 D C 1.681 177.994 176.300 0.021 0.000 1.096 350 D CA 0.796 54.852 54.000 0.093 0.000 0.844 350 D CB 0.091 41.038 40.800 0.245 0.000 0.925 350 D HN 1.965 nan 8.370 nan 0.000 0.513 351 G N 0.677 109.450 108.800 -0.044 0.000 2.179 351 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 351 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 351 G C 0.705 175.587 174.900 -0.029 0.000 0.977 351 G CA 0.361 45.445 45.100 -0.026 0.000 0.641 351 G HN 0.474 nan 8.290 nan 0.000 0.533 352 K N -0.172 120.206 120.400 -0.037 0.000 2.646 352 K HA 0.621 4.941 4.320 0.000 0.000 0.206 352 K C 2.013 178.585 176.600 -0.047 0.000 1.069 352 K CA 0.345 56.617 56.287 -0.025 0.000 1.067 352 K CB 0.733 33.240 32.500 0.011 0.000 0.807 352 K HN 0.327 nan 8.250 nan 0.000 0.482 353 A N 0.965 123.727 122.820 -0.097 0.000 1.933 353 A HA -0.079 4.241 4.320 0.000 0.000 0.218 353 A C 2.166 179.688 177.584 -0.104 0.000 1.175 353 A CA 1.973 53.943 52.037 -0.111 0.000 0.628 353 A CB -0.764 18.137 19.000 -0.165 0.000 0.814 353 A HN 0.443 nan 8.150 nan 0.000 0.444 354 G N -0.369 108.369 108.800 -0.103 0.000 2.418 354 G HA2 0.035 3.995 3.960 0.000 0.000 0.217 354 G HA3 0.035 3.995 3.960 0.000 0.000 0.217 354 G C 0.860 175.700 174.900 -0.100 0.000 1.158 354 G CA 0.970 46.000 45.100 -0.116 0.000 0.771 354 G HN 0.476 nan 8.290 nan 0.000 0.545 358 A N 0.614 123.334 122.820 -0.166 0.000 1.908 358 A HA -0.215 4.105 4.320 0.000 0.000 0.218 358 A C 2.015 179.588 177.584 -0.018 0.000 1.181 358 A CA 2.441 54.422 52.037 -0.093 0.000 0.627 358 A CB -0.466 18.487 19.000 -0.079 0.000 0.818 358 A HN 0.553 nan 8.150 nan 0.000 0.445 359 R N -0.992 119.519 120.500 0.019 0.000 2.148 359 R HA -0.048 4.292 4.340 0.000 0.000 0.223 359 R C 2.334 178.732 176.300 0.164 0.000 1.088 359 R CA 0.847 56.989 56.100 0.069 0.000 0.985 359 R CB -0.475 29.854 30.300 0.049 0.000 0.880 359 R HN 0.540 nan 8.270 nan 0.000 0.451 360 G N 0.350 109.291 108.800 0.235 0.000 2.402 360 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 360 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 360 G C 1.418 176.537 174.900 0.365 0.000 1.162 360 G CA 0.549 45.911 45.100 0.437 0.000 0.777 360 G HN 0.108 nan 8.290 nan 0.000 0.539 361 V N 1.548 121.557 119.914 0.159 0.000 2.307 361 V HA -0.098 4.022 4.120 0.000 0.000 0.245 361 V C 3.333 179.351 176.094 -0.128 0.000 1.045 361 V CA 1.925 64.115 62.300 -0.182 0.000 1.024 361 V CB -0.857 30.788 31.823 -0.296 0.000 0.651 361 V HN 0.460 nan 8.190 nan 0.000 0.449 362 A N -0.596 122.222 122.820 -0.003 0.000 1.908 362 A HA -0.306 4.014 4.320 0.000 0.000 0.218 362 A C 1.965 179.611 177.584 0.104 0.000 1.181 362 A CA 2.201 54.258 52.037 0.032 0.000 0.627 362 A CB -0.952 18.079 19.000 0.052 0.000 0.818 362 A HN 0.772 nan 8.150 nan 0.000 0.445 363 W N 0.773 122.063 121.300 -0.017 0.000 2.358 363 W HA -0.146 4.514 4.660 0.000 0.000 0.303 363 W C 2.070 178.596 176.519 0.013 0.000 1.208 363 W CA 1.743 59.092 57.345 0.006 0.000 1.274 363 W CB -0.197 29.277 29.460 0.023 0.000 1.138 363 W HN 0.140 nan 8.180 nan 0.000 0.515 364 R N 0.449 120.806 120.500 -0.239 0.000 2.120 364 R HA -0.033 4.308 4.340 0.000 0.000 0.234 364 R C 1.986 178.172 176.300 -0.191 0.000 1.123 364 R CA 1.274 57.141 56.100 -0.389 0.000 0.975 364 R CB -1.244 28.969 30.300 -0.146 0.000 0.866 364 R HN 0.362 nan 8.270 nan 0.000 0.446 365 L N -0.147 121.016 121.223 -0.101 0.000 2.612 365 L HA 0.183 4.523 4.340 0.000 0.000 0.230 365 L C 0.768 177.619 176.870 -0.031 0.000 1.140 365 L CA 0.330 55.150 54.840 -0.032 0.000 0.896 365 L CB -0.103 41.950 42.059 -0.010 0.000 1.065 365 L HN 0.300 nan 8.230 nan 0.000 0.447 366 G N 0.942 109.709 108.800 -0.054 0.000 2.246 366 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 366 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 366 G C 0.362 175.280 174.900 0.030 0.000 1.055 366 G CA 0.127 45.220 45.100 -0.011 0.000 0.851 366 G HN 0.385 nan 8.290 nan 0.000 0.500 367 L N -0.284 120.967 121.223 0.048 0.000 3.110 367 L HA 0.580 4.921 4.340 0.000 0.000 0.266 367 L C 1.116 178.030 176.870 0.073 0.000 1.257 367 L CA 0.194 55.063 54.840 0.048 0.000 1.038 367 L CB 0.166 42.242 42.059 0.028 0.000 1.395 367 L HN 0.728 nan 8.230 nan 0.000 0.566 368 G N 0.156 109.027 108.800 0.118 0.000 2.339 368 G HA2 0.176 4.136 3.960 0.000 0.000 0.302 368 G HA3 0.176 4.136 3.960 0.000 0.000 0.302 368 G C -3.297 171.728 174.900 0.208 0.000 1.425 368 G CA -0.691 44.485 45.100 0.127 0.000 0.899 368 G HN -0.223 nan 8.290 nan 0.000 0.619 369 P HA 0.377 nan 4.420 nan 0.000 0.278 369 P C -0.485 176.729 177.300 -0.143 0.000 1.258 369 P CA -0.606 62.523 63.100 0.048 0.000 0.811 369 P CB 1.243 32.940 31.700 -0.005 0.000 1.063 370 R N 2.298 122.447 120.500 -0.585 0.000 2.370 370 R HA 0.204 4.544 4.340 0.000 0.000 0.309 370 R C -1.651 174.404 176.300 -0.409 0.000 1.059 370 R CA -1.263 54.275 56.100 -0.936 0.000 0.981 370 R CB -0.200 29.154 30.300 -1.576 0.000 0.972 370 R HN 0.409 nan 8.270 nan 0.000 0.437 371 P HA 0.027 nan 4.420 nan 0.000 0.272 371 P C -1.033 176.202 177.300 -0.109 0.000 1.240 371 P CA -0.043 62.994 63.100 -0.105 0.000 0.791 371 P CB 0.742 32.431 31.700 -0.018 0.000 0.978 372 E N 0.481 120.648 120.200 -0.054 0.000 2.343 372 E HA 0.149 4.499 4.350 0.000 0.000 0.269 372 E C -0.527 176.082 176.600 0.015 0.000 1.047 372 E CA -0.470 55.907 56.400 -0.039 0.000 0.874 372 E CB 0.400 30.083 29.700 -0.028 0.000 1.033 372 E HN 0.421 nan 8.360 nan 0.000 0.409 373 D N 1.218 121.629 120.400 0.018 0.000 2.399 373 D HA -0.001 4.639 4.640 0.000 0.000 0.241 373 D C -0.707 175.667 176.300 0.123 0.000 1.133 373 D CA 0.071 54.120 54.000 0.081 0.000 0.890 373 D CB 0.394 41.225 40.800 0.053 0.000 1.201 373 D HN 0.307 nan 8.370 nan 0.000 0.432 374 W N 3.225 124.532 121.300 0.011 0.000 2.181 374 W HA 0.301 4.961 4.660 0.000 0.000 0.335 374 W C -1.342 175.180 176.519 0.004 0.000 1.310 374 W CA -0.418 56.933 57.345 0.011 0.000 1.226 374 W CB 0.318 29.793 29.460 0.024 0.000 1.155 374 W HN 0.241 nan 8.180 nan 0.000 0.565 375 L N 9.396 130.147 121.223 -0.787 0.000 2.313 375 L HA 0.428 4.768 4.340 0.000 0.000 0.283 375 L C -1.394 174.679 176.870 -1.329 0.000 1.013 375 L CA -2.174 52.185 54.840 -0.803 0.000 0.816 375 L CB 1.485 43.298 42.059 -0.409 0.000 1.236 375 L HN 0.369 nan 8.230 nan 0.000 0.419 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P CA 0.000 62.556 63.100 -0.906 0.000 0.800 376 P CB 0.000 31.387 31.700 -0.521 0.000 0.726