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 2vaq_1_B DATA FIRST_RESID 29 DATA SEQUENCE PILKEILIEA PSYAPNSFTF DSTNKGFYTS VQDGRVIKYE GPNSGFVDFA DATA SEQUENCE YASPYWNKAF cENSTDAEKR PLcGRTYDIS YNLQNNQLYI VDCYYHLSVV DATA SEQUENCE GSEGGHATQL ATSVDGVPFK WLYAVTVDQR TGIVYFTDVS TLYDDRGVQQ DATA SEQUENCE IMDTSDKTGR LIKYDPSTKE TTLLLKELHV PGGAEVSADS SFVLVAEFLS DATA SEQUENCE HQIVKYWLEG PKKGTAEVLV KIPNPGNIKR NADGHFWVSS SEELDGNMHG DATA SEQUENCE RVDPKGIKFD EFGNILEVIP LPPPFAGEHF EQIQEHDGLL YIGTLFHGSV DATA SEQUENCE GILVY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.294 177.300 -0.010 0.000 1.155 29 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 29 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 30 I N -0.745 119.819 120.570 -0.011 0.000 3.649 30 I HA 0.763 4.933 4.170 0.000 0.000 0.234 30 I C 1.341 177.449 176.117 -0.015 0.000 1.053 30 I CA 0.954 62.246 61.300 -0.013 0.000 1.538 30 I CB -0.706 37.286 38.000 -0.013 0.000 1.445 30 I HN 1.233 nan 8.210 nan 0.000 0.464 31 L N -0.223 120.991 121.223 -0.016 0.000 2.149 31 L HA -0.168 4.172 4.340 0.000 0.000 0.464 31 L C 0.162 177.017 176.870 -0.025 0.000 1.003 31 L CA 1.227 56.056 54.840 -0.019 0.000 1.247 31 L CB -0.431 41.617 42.059 -0.018 0.000 1.117 31 L HN 1.004 nan 8.230 nan 0.000 0.567 32 K N 2.010 122.391 120.400 -0.030 0.000 1.137 32 K HA 0.114 4.434 4.320 0.000 0.000 0.142 32 K C -0.467 176.110 176.600 -0.038 0.000 2.397 32 K CA 0.915 57.186 56.287 -0.027 0.000 1.113 32 K CB -0.652 31.837 32.500 -0.019 0.000 2.675 32 K HN 0.840 nan 8.250 nan 0.000 0.317 33 E N 0.067 120.242 120.200 -0.041 0.000 2.354 33 E HA 0.580 4.930 4.350 0.000 0.000 0.283 33 E C -1.423 175.147 176.600 -0.049 0.000 0.938 33 E CA -0.555 55.816 56.400 -0.048 0.000 0.777 33 E CB 1.634 31.317 29.700 -0.029 0.000 1.222 33 E HN 0.161 nan 8.360 nan 0.000 0.423 34 I N 3.880 124.410 120.570 -0.066 0.000 2.619 34 I HA 0.385 4.555 4.170 0.000 0.000 0.292 34 I C -0.973 175.118 176.117 -0.043 0.000 1.100 34 I CA -0.762 60.506 61.300 -0.055 0.000 1.043 34 I CB 1.798 39.755 38.000 -0.071 0.000 1.239 34 I HN 0.327 nan 8.210 nan 0.000 0.420 35 L N 6.715 127.930 121.223 -0.014 0.000 2.342 35 L HA 0.574 4.914 4.340 0.000 0.000 0.276 35 L C -0.921 175.965 176.870 0.026 0.000 0.997 35 L CA -0.549 54.296 54.840 0.010 0.000 0.838 35 L CB 1.852 43.909 42.059 -0.004 0.000 1.224 35 L HN 0.487 nan 8.230 nan 0.000 0.416 36 I N 2.826 123.422 120.570 0.044 0.000 2.339 36 I HA 0.154 4.325 4.170 0.000 0.000 0.290 36 I C 0.262 176.457 176.117 0.130 0.000 0.994 36 I CA -0.492 60.850 61.300 0.070 0.000 1.191 36 I CB 1.764 39.754 38.000 -0.017 0.000 1.343 36 I HN 0.556 nan 8.210 nan 0.000 0.458 37 E N 6.813 127.093 120.200 0.134 0.000 2.229 37 E HA 0.654 5.004 4.350 0.000 0.000 0.283 37 E C -0.849 175.802 176.600 0.086 0.000 1.030 37 E CA -0.504 55.952 56.400 0.094 0.000 0.836 37 E CB 1.336 31.082 29.700 0.077 0.000 1.068 37 E HN 0.648 nan 8.360 nan 0.000 0.401 38 A N 4.584 127.332 122.820 -0.120 0.000 2.288 38 A HA 0.725 5.045 4.320 0.000 0.000 0.328 38 A C -2.361 175.004 177.584 -0.365 0.000 1.123 38 A CA -1.758 49.930 52.037 -0.582 0.000 0.861 38 A CB 0.461 19.049 19.000 -0.686 0.000 1.272 38 A HN 0.716 nan 8.150 nan 0.000 0.490 39 P HA 0.334 nan 4.420 nan 0.000 0.277 39 P C 0.881 178.102 177.300 -0.131 0.000 1.276 39 P CA 0.548 63.539 63.100 -0.182 0.000 0.788 39 P CB 0.519 32.139 31.700 -0.133 0.000 1.114 40 S N -1.161 114.523 115.700 -0.026 0.000 4.046 40 S HA -0.277 4.193 4.470 0.000 0.000 0.572 40 S C -0.303 174.364 174.600 0.112 0.000 2.022 40 S CA 1.614 59.836 58.200 0.035 0.000 4.201 40 S CB -1.592 61.618 63.200 0.017 0.000 0.438 40 S HN 0.698 nan 8.310 nan 0.000 0.618 41 Y N -0.746 119.513 120.300 -0.068 0.000 2.641 41 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 41 Y C -0.218 175.644 175.900 -0.063 0.000 1.174 41 Y CA 0.481 58.551 58.100 -0.051 0.000 1.057 41 Y CB 0.991 39.423 38.460 -0.046 0.000 1.322 41 Y HN 1.872 nan 8.280 nan 0.000 0.457 42 A N 3.044 125.635 122.820 -0.381 0.000 2.648 42 A HA -0.122 4.198 4.320 0.000 0.000 0.297 42 A C -2.873 174.629 177.584 -0.137 0.000 1.467 42 A CA 0.249 52.169 52.037 -0.194 0.000 0.731 42 A CB -2.100 16.916 19.000 0.025 0.000 1.085 42 A HN 0.345 nan 8.150 nan 0.000 0.437 43 P HA 0.125 nan 4.420 nan 0.000 0.268 43 P C 0.432 177.587 177.300 -0.243 0.000 1.282 43 P CA 0.302 63.300 63.100 -0.171 0.000 0.880 43 P CB 0.144 31.827 31.700 -0.029 0.000 0.971 44 N N 1.623 120.131 118.700 -0.321 0.000 2.205 44 N HA 0.017 4.757 4.740 0.000 0.000 0.201 44 N C -0.260 174.998 175.510 -0.421 0.000 1.128 44 N CA -0.265 52.634 53.050 -0.250 0.000 0.867 44 N CB 0.318 38.741 38.487 -0.107 0.000 0.996 44 N HN 0.322 nan 8.380 nan 0.000 0.503 45 S N -1.103 114.110 115.700 -0.811 0.000 2.611 45 S HA 0.764 5.234 4.470 0.000 0.000 0.268 45 S C -1.615 172.324 174.600 -1.102 0.000 1.156 45 S CA -0.887 56.877 58.200 -0.726 0.000 0.817 45 S CB 1.013 64.001 63.200 -0.353 0.000 1.122 45 S HN -0.010 nan 8.310 nan 0.000 0.466 46 F N -0.274 119.572 119.950 -0.174 0.000 2.641 46 F HA 0.826 5.353 4.527 0.000 0.000 0.308 46 F C 0.319 175.872 175.800 -0.413 0.000 1.105 46 F CA -0.418 57.384 58.000 -0.330 0.000 0.964 46 F CB 2.246 40.909 39.000 -0.560 0.000 1.294 46 F HN 0.893 nan 8.300 nan 0.000 0.442 47 T N 0.991 115.367 114.554 -0.297 0.000 2.754 47 T HA 0.818 5.168 4.350 0.000 0.000 0.296 47 T C -2.026 172.293 174.700 -0.636 0.000 1.205 47 T CA -0.614 61.238 62.100 -0.413 0.000 1.009 47 T CB 1.008 69.843 68.868 -0.055 0.000 1.368 47 T HN 0.308 nan 8.240 nan 0.000 0.509 48 F N 1.540 121.482 119.950 -0.014 0.000 2.578 48 F HA 0.466 4.993 4.527 0.000 0.000 0.311 48 F C 0.054 175.687 175.800 -0.278 0.000 1.094 48 F CA -1.088 56.842 58.000 -0.116 0.000 0.923 48 F CB 1.544 40.295 39.000 -0.415 0.000 1.230 48 F HN 0.589 nan 8.300 nan 0.000 0.450 49 D N -0.555 119.743 120.400 -0.170 0.000 2.451 49 D HA 0.177 4.817 4.640 0.000 0.000 0.259 49 D C 1.161 177.295 176.300 -0.277 0.000 1.201 49 D CA -0.332 53.212 54.000 -0.760 0.000 1.028 49 D CB 0.667 41.122 40.800 -0.575 0.000 1.095 49 D HN 0.431 nan 8.370 nan 0.000 0.539 50 S N -1.348 114.242 115.700 -0.184 0.000 2.481 50 S HA -0.133 4.337 4.470 0.000 0.000 0.231 50 S C 1.405 176.004 174.600 -0.000 0.000 0.996 50 S CA 1.127 59.325 58.200 -0.003 0.000 0.942 50 S CB -1.026 62.221 63.200 0.079 0.000 0.768 50 S HN 0.541 nan 8.310 nan 0.000 0.520 51 T N 1.804 116.344 114.554 -0.025 0.000 2.995 51 T HA 0.080 4.430 4.350 0.000 0.000 0.269 51 T C 0.854 175.550 174.700 -0.006 0.000 1.091 51 T CA 0.651 62.743 62.100 -0.014 0.000 1.128 51 T CB -0.714 68.137 68.868 -0.027 0.000 0.891 51 T HN 0.531 nan 8.240 nan 0.000 0.492 52 N N 1.097 119.802 118.700 0.009 0.000 2.725 52 N HA -0.152 4.588 4.740 0.000 0.000 0.251 52 N C -0.851 174.684 175.510 0.042 0.000 1.031 52 N CA 0.582 53.669 53.050 0.063 0.000 0.720 52 N CB -0.838 37.685 38.487 0.061 0.000 0.930 52 N HN 0.313 nan 8.380 nan 0.000 0.543 53 K N 0.709 121.106 120.400 -0.004 0.000 2.483 53 K HA 0.639 4.959 4.320 0.000 0.000 0.256 53 K C 0.591 177.144 176.600 -0.078 0.000 0.961 53 K CA 0.481 56.747 56.287 -0.035 0.000 0.873 53 K CB 0.851 33.303 32.500 -0.079 0.000 1.107 53 K HN 0.451 nan 8.250 nan 0.000 0.432 54 G N 2.567 111.383 108.800 0.028 0.000 2.601 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.252 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.252 54 G C -0.702 174.282 174.900 0.140 0.000 1.294 54 G CA 0.214 45.337 45.100 0.039 0.000 0.912 54 G HN 0.982 nan 8.290 nan 0.000 0.574 55 F N -3.265 116.566 119.950 -0.197 0.000 2.741 55 F HA 0.768 5.295 4.527 0.000 0.000 0.313 55 F C -1.137 174.349 175.800 -0.523 0.000 1.153 55 F CA -2.263 55.514 58.000 -0.373 0.000 0.931 55 F CB 0.725 39.551 39.000 -0.290 0.000 1.335 55 F HN 0.670 nan 8.300 nan 0.000 0.460 56 Y N -0.005 120.258 120.300 -0.062 0.000 2.409 56 Y HA 0.710 5.260 4.550 0.000 0.000 0.339 56 Y C 0.264 176.223 175.900 0.098 0.000 1.033 56 Y CA -0.937 57.115 58.100 -0.080 0.000 1.094 56 Y CB 2.220 40.547 38.460 -0.223 0.000 1.210 56 Y HN 0.915 nan 8.280 nan 0.000 0.456 57 T N 1.131 115.818 114.554 0.222 0.000 2.883 57 T HA 0.575 4.925 4.350 0.000 0.000 0.301 57 T C -1.196 173.448 174.700 -0.093 0.000 1.158 57 T CA -0.821 61.301 62.100 0.036 0.000 1.007 57 T CB 0.940 69.914 68.868 0.176 0.000 1.186 57 T HN 0.687 nan 8.240 nan 0.000 0.499 58 S N 1.833 117.394 115.700 -0.233 0.000 2.475 58 S HA 0.843 5.313 4.470 0.000 0.000 0.298 58 S C -0.008 174.451 174.600 -0.236 0.000 1.119 58 S CA -0.472 57.593 58.200 -0.225 0.000 1.085 58 S CB 1.053 64.102 63.200 -0.252 0.000 1.028 58 S HN 1.115 nan 8.310 nan 0.000 0.489 59 V N 0.579 120.371 119.914 -0.203 0.000 3.164 59 V HA 0.610 4.731 4.120 0.000 0.000 0.313 59 V C 1.223 177.239 176.094 -0.130 0.000 1.188 59 V CA -0.859 61.346 62.300 -0.159 0.000 1.058 59 V CB 1.144 32.891 31.823 -0.127 0.000 1.110 59 V HN 0.818 nan 8.190 nan 0.000 0.453 60 Q N 1.643 121.411 119.800 -0.055 0.000 2.050 60 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 60 Q C 1.470 177.469 176.000 -0.002 0.000 0.980 60 Q CA 2.626 58.413 55.803 -0.027 0.000 0.840 60 Q CB -0.676 28.089 28.738 0.045 0.000 0.898 60 Q HN 1.075 nan 8.270 nan 0.000 0.424 61 D N -1.880 118.551 120.400 0.052 0.000 2.371 61 D HA 0.057 4.697 4.640 0.000 0.000 0.234 61 D C 1.012 177.483 176.300 0.286 0.000 1.049 61 D CA 0.913 55.011 54.000 0.163 0.000 0.907 61 D CB -0.424 40.515 40.800 0.232 0.000 0.891 61 D HN 0.440 nan 8.370 nan 0.000 0.531 62 G N -0.136 108.714 108.800 0.083 0.000 2.195 62 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 62 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 62 G C 0.400 175.198 174.900 -0.170 0.000 0.984 62 G CA -0.053 45.069 45.100 0.037 0.000 0.633 62 G HN 0.492 nan 8.290 nan 0.000 0.525 63 R N -0.231 120.072 120.500 -0.328 0.000 2.734 63 R HA 0.433 4.773 4.340 0.000 0.000 0.266 63 R C -0.058 176.009 176.300 -0.390 0.000 1.044 63 R CA 0.055 55.801 56.100 -0.590 0.000 1.128 63 R CB 0.971 30.925 30.300 -0.577 0.000 1.010 63 R HN 0.093 nan 8.270 nan 0.000 0.461 64 V N 4.826 124.486 119.914 -0.424 0.000 2.384 64 V HA 0.372 4.492 4.120 0.000 0.000 0.287 64 V C 0.278 176.283 176.094 -0.149 0.000 1.020 64 V CA -0.505 61.668 62.300 -0.212 0.000 0.850 64 V CB 1.170 32.917 31.823 -0.126 0.000 0.987 64 V HN 0.583 nan 8.190 nan 0.000 0.436 65 I N 1.855 122.392 120.570 -0.054 0.000 2.910 65 I HA 0.721 4.891 4.170 0.000 0.000 0.310 65 I C -0.610 175.547 176.117 0.066 0.000 1.043 65 I CA -1.020 60.287 61.300 0.012 0.000 1.053 65 I CB 2.120 40.116 38.000 -0.006 0.000 1.242 65 I HN 0.471 nan 8.210 nan 0.000 0.452 66 K N 2.645 123.051 120.400 0.011 0.000 2.376 66 K HA 0.319 4.639 4.320 0.000 0.000 0.257 66 K C -1.796 174.626 176.600 -0.296 0.000 0.939 66 K CA -0.686 55.434 56.287 -0.279 0.000 0.809 66 K CB 1.530 33.783 32.500 -0.412 0.000 1.121 66 K HN 0.647 nan 8.250 nan 0.000 0.425 67 Y N 3.884 123.677 120.300 -0.844 0.000 2.436 67 Y HA 0.057 4.607 4.550 0.000 0.000 0.343 67 Y C 0.815 176.254 175.900 -0.769 0.000 1.008 67 Y CA 0.049 57.461 58.100 -1.147 0.000 1.241 67 Y CB 1.019 38.367 38.460 -1.853 0.000 1.153 67 Y HN 0.698 nan 8.280 nan 0.000 0.521 68 E N 3.771 123.451 120.200 -0.866 0.000 2.371 68 E HA 0.209 4.559 4.350 0.000 0.000 0.194 68 E C 1.012 177.136 176.600 -0.793 0.000 1.012 68 E CA 0.867 56.870 56.400 -0.663 0.000 0.860 68 E CB -0.030 29.400 29.700 -0.450 0.000 0.811 68 E HN 0.910 nan 8.360 nan 0.000 0.502 69 G N 1.166 109.045 108.800 -1.535 0.000 2.408 69 G HA2 -0.141 3.819 3.960 0.000 0.000 0.682 69 G HA3 -0.141 3.819 3.960 0.000 0.000 0.682 69 G C -2.311 172.066 174.900 -0.871 0.000 1.303 69 G CA -0.317 44.077 45.100 -1.178 0.000 0.966 69 G HN -0.177 nan 8.290 nan 0.000 0.560 70 P HA -0.116 nan 4.420 nan 0.000 0.219 70 P C 1.249 178.492 177.300 -0.096 0.000 1.146 70 P CA 1.496 64.577 63.100 -0.032 0.000 0.808 70 P CB 0.072 31.784 31.700 0.020 0.000 0.779 71 N N -0.171 118.429 118.700 -0.167 0.000 2.083 71 N HA -0.069 4.671 4.740 0.000 0.000 0.190 71 N C 1.818 177.243 175.510 -0.140 0.000 1.047 71 N CA 1.807 54.779 53.050 -0.131 0.000 0.845 71 N CB -0.435 37.979 38.487 -0.121 0.000 1.025 71 N HN 0.021 nan 8.380 nan 0.000 0.428 72 S N -0.830 114.740 115.700 -0.217 0.000 2.486 72 S HA 0.328 4.798 4.470 0.000 0.000 0.220 72 S C 1.064 175.552 174.600 -0.188 0.000 1.011 72 S CA 0.297 58.391 58.200 -0.176 0.000 0.921 72 S CB 0.038 63.131 63.200 -0.179 0.000 0.785 72 S HN 0.657 nan 8.310 nan 0.000 0.517 73 G N 1.719 110.303 108.800 -0.360 0.000 2.562 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.250 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.250 73 G C -0.393 174.302 174.900 -0.342 0.000 1.269 73 G CA -0.322 44.618 45.100 -0.268 0.000 0.919 73 G HN 0.319 nan 8.290 nan 0.000 0.574 74 F N 0.317 120.320 119.950 0.088 0.000 2.370 74 F HA 0.598 5.125 4.527 0.000 0.000 0.324 74 F C 1.121 176.904 175.800 -0.028 0.000 1.116 74 F CA 0.195 58.210 58.000 0.024 0.000 1.123 74 F CB 1.644 40.675 39.000 0.051 0.000 1.238 74 F HN 0.605 nan 8.300 nan 0.000 0.536 75 V N -1.720 118.269 119.914 0.125 0.000 3.114 75 V HA 0.491 4.611 4.120 0.000 0.000 0.308 75 V C -1.084 175.043 176.094 0.055 0.000 1.168 75 V CA -1.291 61.051 62.300 0.070 0.000 1.015 75 V CB 1.699 33.538 31.823 0.027 0.000 1.050 75 V HN 0.476 nan 8.190 nan 0.000 0.433 76 D N 0.711 121.120 120.400 0.015 0.000 2.414 76 D HA 0.348 4.988 4.640 0.000 0.000 0.242 76 D C -0.143 176.143 176.300 -0.023 0.000 1.129 76 D CA 0.274 54.218 54.000 -0.093 0.000 0.885 76 D CB 1.252 41.978 40.800 -0.123 0.000 1.198 76 D HN 0.641 nan 8.370 nan 0.000 0.437 77 F N 0.981 120.737 119.950 -0.324 0.000 2.463 77 F HA 0.481 5.008 4.527 0.000 0.000 0.271 77 F C -0.100 175.471 175.800 -0.382 0.000 0.888 77 F CA 0.382 58.245 58.000 -0.227 0.000 1.149 77 F CB 0.121 39.084 39.000 -0.063 0.000 1.071 77 F HN 0.385 nan 8.300 nan 0.000 0.802 78 A N -0.984 121.454 122.820 -0.636 0.000 2.594 78 A HA 0.692 5.012 4.320 0.000 0.000 0.291 78 A C -2.296 174.634 177.584 -1.089 0.000 1.105 78 A CA -0.352 51.221 52.037 -0.773 0.000 0.694 78 A CB 0.677 19.419 19.000 -0.430 0.000 1.291 78 A HN 0.184 nan 8.150 nan 0.000 0.410 79 Y N -0.105 119.916 120.300 -0.464 0.000 2.332 79 Y HA 0.543 5.093 4.550 0.000 0.000 0.325 79 Y C 1.035 176.746 175.900 -0.315 0.000 1.054 79 Y CA -0.149 57.679 58.100 -0.454 0.000 1.119 79 Y CB 1.687 39.774 38.460 -0.622 0.000 1.168 79 Y HN 0.864 nan 8.280 nan 0.000 0.439 80 A N 1.593 124.344 122.820 -0.115 0.000 1.883 80 A HA -0.133 4.187 4.320 0.000 0.000 0.217 80 A C 1.482 178.871 177.584 -0.326 0.000 1.186 80 A CA 1.544 53.511 52.037 -0.116 0.000 0.624 80 A CB -0.555 18.440 19.000 -0.007 0.000 0.822 80 A HN 0.558 nan 8.150 nan 0.000 0.444 81 S N 0.472 115.862 115.700 -0.516 0.000 2.481 81 S HA 0.257 4.727 4.470 0.000 0.000 0.282 81 S C -1.572 172.845 174.600 -0.304 0.000 1.243 81 S CA -1.148 56.469 58.200 -0.972 0.000 1.078 81 S CB 0.560 63.478 63.200 -0.470 0.000 0.916 81 S HN 0.156 nan 8.310 nan 0.000 0.495 82 P HA -0.086 nan 4.420 nan 0.000 0.224 82 P C -0.339 176.446 177.300 -0.859 0.000 1.142 82 P CA 1.288 63.952 63.100 -0.728 0.000 0.778 82 P CB -0.009 31.024 31.700 -1.113 0.000 0.764 83 Y N -5.553 114.738 120.300 -0.016 0.000 2.500 83 Y HA 0.272 4.822 4.550 0.000 0.000 0.246 83 Y C 0.755 176.705 175.900 0.083 0.000 1.146 83 Y CA -1.454 56.649 58.100 0.006 0.000 1.230 83 Y CB -0.869 37.596 38.460 0.008 0.000 1.214 83 Y HN -0.128 nan 8.280 nan 0.000 0.526 84 W N 4.237 125.591 121.300 0.089 0.000 2.409 84 W HA -0.009 4.651 4.660 0.000 0.000 0.338 84 W C 0.176 176.699 176.519 0.007 0.000 1.273 84 W CA 0.872 58.255 57.345 0.062 0.000 1.299 84 W CB 0.345 29.829 29.460 0.039 0.000 1.192 84 W HN 0.052 nan 8.180 nan 0.000 0.565 85 N N 5.562 123.948 118.700 -0.523 0.000 2.397 85 N HA 0.073 4.813 4.740 0.000 0.000 0.291 85 N C 0.338 175.331 175.510 -0.861 0.000 1.065 85 N CA -0.536 52.253 53.050 -0.435 0.000 0.884 85 N CB 1.719 40.088 38.487 -0.196 0.000 1.551 85 N HN 0.633 nan 8.380 nan 0.000 0.487 86 K N 3.199 123.280 120.400 -0.532 0.000 1.991 86 K HA -0.065 4.255 4.320 0.000 0.000 0.212 86 K C 1.738 178.179 176.600 -0.264 0.000 1.049 86 K CA 2.038 58.084 56.287 -0.402 0.000 0.932 86 K CB -0.280 32.239 32.500 0.031 0.000 0.717 86 K HN 0.583 nan 8.250 nan 0.000 0.441 87 A N 0.305 123.046 122.820 -0.132 0.000 1.892 87 A HA -0.204 4.116 4.320 0.000 0.000 0.218 87 A C 2.118 179.667 177.584 -0.057 0.000 1.188 87 A CA 1.865 53.866 52.037 -0.060 0.000 0.631 87 A CB -0.857 18.132 19.000 -0.018 0.000 0.822 87 A HN 0.592 nan 8.150 nan 0.000 0.447 88 F N -1.115 118.682 119.950 -0.255 0.000 2.473 88 F HA 0.013 4.540 4.527 0.000 0.000 0.294 88 F C 2.052 177.682 175.800 -0.284 0.000 1.103 88 F CA 1.142 59.005 58.000 -0.229 0.000 1.442 88 F CB 0.123 38.999 39.000 -0.207 0.000 1.097 88 F HN 0.271 nan 8.300 nan 0.000 0.547 89 c N -0.203 118.128 118.600 -0.449 0.000 2.535 89 c HA 0.107 4.677 4.570 0.000 0.000 0.310 89 c C 0.951 174.894 174.090 -0.245 0.000 1.344 89 c CA -0.270 55.742 56.329 -0.530 0.000 1.831 89 c CB -0.861 41.081 42.510 -0.947 0.000 2.284 89 c HN 0.397 nan 8.230 nan 0.000 0.523 90 E N 1.757 121.844 120.200 -0.188 0.000 2.558 90 E HA -0.084 4.266 4.350 0.000 0.000 0.255 90 E C 0.193 176.840 176.600 0.079 0.000 0.968 90 E CA 0.646 57.167 56.400 0.202 0.000 0.939 90 E CB -0.232 29.587 29.700 0.198 0.000 0.921 90 E HN 0.526 nan 8.360 nan 0.000 0.477 91 N N 1.464 120.234 118.700 0.117 0.000 2.778 91 N HA -0.272 4.469 4.740 0.000 0.000 0.249 91 N C -0.697 174.801 175.510 -0.020 0.000 1.069 91 N CA 0.827 53.903 53.050 0.044 0.000 0.831 91 N CB -0.915 37.593 38.487 0.036 0.000 1.142 91 N HN 0.467 nan 8.380 nan 0.000 0.573 92 S N -0.680 114.986 115.700 -0.058 0.000 2.579 92 S HA 0.324 4.794 4.470 0.000 0.000 0.275 92 S C 1.485 176.026 174.600 -0.099 0.000 1.345 92 S CA 0.614 58.739 58.200 -0.125 0.000 1.031 92 S CB 0.964 64.037 63.200 -0.213 0.000 0.892 92 S HN 0.321 nan 8.310 nan 0.000 0.529 93 T N -0.398 114.080 114.554 -0.127 0.000 2.959 93 T HA 0.185 4.535 4.350 0.000 0.000 0.254 93 T C 0.199 174.824 174.700 -0.126 0.000 1.003 93 T CA -0.089 61.928 62.100 -0.138 0.000 0.950 93 T CB -0.265 68.499 68.868 -0.174 0.000 1.090 93 T HN 0.601 nan 8.240 nan 0.000 0.503 94 D N 1.884 122.202 120.400 -0.135 0.000 2.382 94 D HA 0.425 5.065 4.640 0.000 0.000 0.259 94 D C 1.284 177.516 176.300 -0.113 0.000 1.224 94 D CA 0.130 54.055 54.000 -0.124 0.000 0.894 94 D CB 1.275 41.985 40.800 -0.150 0.000 1.127 94 D HN 0.251 nan 8.370 nan 0.000 0.487 95 A N 4.782 127.553 122.820 -0.082 0.000 2.014 95 A HA -0.105 4.215 4.320 0.000 0.000 0.218 95 A C 1.786 179.321 177.584 -0.081 0.000 1.163 95 A CA 0.663 52.659 52.037 -0.068 0.000 0.652 95 A CB -0.203 18.772 19.000 -0.042 0.000 0.808 95 A HN 0.564 nan 8.150 nan 0.000 0.449 96 E N 0.527 120.684 120.200 -0.071 0.000 2.268 96 E HA -0.120 4.230 4.350 0.000 0.000 0.195 96 E C 1.554 178.118 176.600 -0.059 0.000 0.995 96 E CA 0.853 57.219 56.400 -0.058 0.000 0.836 96 E CB -0.226 29.456 29.700 -0.030 0.000 0.763 96 E HN 0.639 nan 8.360 nan 0.000 0.491 97 K N 0.354 120.703 120.400 -0.086 0.000 2.365 97 K HA 0.009 4.329 4.320 0.000 0.000 0.199 97 K C 2.038 178.596 176.600 -0.070 0.000 1.045 97 K CA 0.304 56.552 56.287 -0.065 0.000 0.962 97 K CB 0.071 32.394 32.500 -0.295 0.000 0.759 97 K HN 0.037 nan 8.250 nan 0.000 0.469 98 R N 0.360 120.751 120.500 -0.182 0.000 2.091 98 R HA -0.118 4.222 4.340 0.000 0.000 0.238 98 R C -0.904 175.057 176.300 -0.566 0.000 1.136 98 R CA 1.211 57.123 56.100 -0.313 0.000 0.959 98 R CB -1.260 28.831 30.300 -0.347 0.000 0.856 98 R HN 0.158 nan 8.270 nan 0.000 0.437 99 P HA -0.153 nan 4.420 nan 0.000 0.218 99 P C 1.289 178.559 177.300 -0.050 0.000 1.149 99 P CA 0.887 63.654 63.100 -0.554 0.000 0.817 99 P CB 0.041 31.559 31.700 -0.302 0.000 0.785 100 L N -1.120 120.126 121.223 0.039 0.000 2.131 100 L HA -0.075 4.265 4.340 0.000 0.000 0.206 100 L C 1.716 178.764 176.870 0.297 0.000 1.087 100 L CA 1.822 56.774 54.840 0.186 0.000 0.767 100 L CB -0.920 41.202 42.059 0.105 0.000 0.917 100 L HN 0.070 nan 8.230 nan 0.000 0.441 101 c N -0.024 118.714 118.600 0.231 0.000 2.485 101 c HA 0.387 4.957 4.570 0.000 0.000 0.277 101 c C 1.352 175.668 174.090 0.376 0.000 1.376 101 c CA 0.420 56.919 56.329 0.283 0.000 1.759 101 c CB -1.008 41.600 42.510 0.164 0.000 1.970 101 c HN 0.761 nan 8.230 nan 0.000 0.509 102 G N 0.344 109.348 108.800 0.341 0.000 2.712 102 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 102 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 102 G C -0.865 174.175 174.900 0.233 0.000 1.321 102 G CA -0.624 44.703 45.100 0.379 0.000 0.813 102 G HN 0.354 nan 8.290 nan 0.000 0.599 103 R N 0.433 121.074 120.500 0.235 0.000 2.605 103 R HA 0.566 4.906 4.340 0.000 0.000 0.291 103 R C -0.331 175.872 176.300 -0.163 0.000 1.226 103 R CA -0.365 55.725 56.100 -0.017 0.000 0.981 103 R CB 1.005 31.317 30.300 0.020 0.000 1.215 103 R HN 0.750 nan 8.270 nan 0.000 0.428 104 T N 3.774 118.177 114.554 -0.251 0.000 2.882 104 T HA 0.307 4.657 4.350 0.000 0.000 0.287 104 T C 0.450 174.884 174.700 -0.443 0.000 0.992 104 T CA 0.117 62.090 62.100 -0.210 0.000 1.076 104 T CB 0.617 69.404 68.868 -0.135 0.000 0.961 104 T HN 0.400 nan 8.240 nan 0.000 0.490 105 Y N 0.654 120.918 120.300 -0.060 0.000 2.462 105 Y HA 0.338 4.888 4.550 0.000 0.000 0.253 105 Y C 0.797 176.517 175.900 -0.300 0.000 1.095 105 Y CA -0.383 57.609 58.100 -0.181 0.000 1.283 105 Y CB 0.889 39.284 38.460 -0.108 0.000 1.138 105 Y HN 0.507 nan 8.280 nan 0.000 0.522 106 D N -0.352 119.994 120.400 -0.091 0.000 2.706 106 D HA 0.395 5.035 4.640 0.000 0.000 0.227 106 D C -1.564 174.697 176.300 -0.064 0.000 1.233 106 D CA -0.438 53.497 54.000 -0.108 0.000 0.768 106 D CB 1.550 42.296 40.800 -0.090 0.000 1.490 106 D HN 0.036 nan 8.370 nan 0.000 0.458 107 I N -0.940 119.593 120.570 -0.060 0.000 2.722 107 I HA 0.759 4.929 4.170 0.000 0.000 0.295 107 I C -0.889 175.232 176.117 0.007 0.000 1.161 107 I CA -0.734 60.546 61.300 -0.034 0.000 1.032 107 I CB 2.399 40.359 38.000 -0.066 0.000 1.244 107 I HN 0.171 nan 8.210 nan 0.000 0.421 108 S N 3.461 119.193 115.700 0.053 0.000 2.668 108 S HA 0.462 4.932 4.470 0.000 0.000 0.277 108 S C -1.596 173.088 174.600 0.141 0.000 1.170 108 S CA -0.375 57.884 58.200 0.098 0.000 0.994 108 S CB 0.841 64.095 63.200 0.091 0.000 1.051 108 S HN 0.584 nan 8.310 nan 0.000 0.484 109 Y N 4.943 125.261 120.300 0.030 0.000 2.336 109 Y HA 0.397 4.947 4.550 0.000 0.000 0.335 109 Y C 0.536 176.491 175.900 0.092 0.000 1.046 109 Y CA -0.171 57.947 58.100 0.029 0.000 1.198 109 Y CB 0.696 39.137 38.460 -0.032 0.000 1.182 109 Y HN 0.650 nan 8.280 nan 0.000 0.502 110 N N 6.550 125.223 118.700 -0.046 0.000 2.420 110 N HA 0.073 4.813 4.740 0.000 0.000 0.249 110 N C 0.348 175.955 175.510 0.162 0.000 1.033 110 N CA 0.101 53.204 53.050 0.089 0.000 0.944 110 N CB 0.799 39.352 38.487 0.111 0.000 1.113 110 N HN 0.932 nan 8.380 nan 0.000 0.502 111 L N 2.673 124.042 121.223 0.244 0.000 2.056 111 L HA -0.180 4.160 4.340 0.000 0.000 0.207 111 L C 2.316 179.292 176.870 0.176 0.000 1.078 111 L CA 0.831 55.832 54.840 0.268 0.000 0.749 111 L CB -0.298 41.880 42.059 0.199 0.000 0.901 111 L HN 0.519 nan 8.230 nan 0.000 0.433 112 Q N 0.924 120.795 119.800 0.117 0.000 2.226 112 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 112 Q C 0.943 176.993 176.000 0.083 0.000 0.975 112 Q CA 1.807 57.661 55.803 0.086 0.000 0.866 112 Q CB -0.707 28.069 28.738 0.063 0.000 0.915 112 Q HN 0.871 nan 8.270 nan 0.000 0.440 113 N N -1.375 117.373 118.700 0.081 0.000 2.167 113 N HA 0.066 4.806 4.740 0.000 0.000 0.234 113 N C -0.912 174.614 175.510 0.028 0.000 1.312 113 N CA -0.050 53.033 53.050 0.055 0.000 0.861 113 N CB 0.193 38.706 38.487 0.044 0.000 1.217 113 N HN -0.001 nan 8.380 nan 0.000 0.504 114 N N 1.041 119.769 118.700 0.047 0.000 2.716 114 N HA -0.186 4.554 4.740 0.000 0.000 0.250 114 N C -1.124 174.239 175.510 -0.246 0.000 1.033 114 N CA 0.624 53.670 53.050 -0.007 0.000 0.727 114 N CB -0.575 38.034 38.487 0.204 0.000 0.950 114 N HN 0.508 nan 8.380 nan 0.000 0.541 115 Q N 0.427 120.025 119.800 -0.337 0.000 2.243 115 Q HA 0.488 4.828 4.340 0.000 0.000 0.252 115 Q C -0.347 175.260 176.000 -0.655 0.000 0.909 115 Q CA -0.618 54.951 55.803 -0.391 0.000 0.922 115 Q CB 1.921 30.521 28.738 -0.230 0.000 1.215 115 Q HN 0.341 nan 8.270 nan 0.000 0.427 116 L N 3.164 124.016 121.223 -0.618 0.000 2.305 116 L HA 0.395 4.735 4.340 0.000 0.000 0.284 116 L C -1.585 175.029 176.870 -0.428 0.000 1.013 116 L CA -0.454 54.076 54.840 -0.517 0.000 0.819 116 L CB 0.726 42.586 42.059 -0.332 0.000 1.227 116 L HN 0.416 nan 8.230 nan 0.000 0.417 117 Y N 5.336 125.524 120.300 -0.187 0.000 2.310 117 Y HA 0.606 5.156 4.550 0.000 0.000 0.326 117 Y C -0.174 175.652 175.900 -0.123 0.000 1.151 117 Y CA -0.251 57.765 58.100 -0.141 0.000 1.195 117 Y CB 1.380 39.771 38.460 -0.115 0.000 1.210 117 Y HN 0.419 nan 8.280 nan 0.000 0.483 118 I N 3.170 123.730 120.570 -0.017 0.000 2.545 118 I HA 0.427 4.597 4.170 0.000 0.000 0.292 118 I C -0.983 175.113 176.117 -0.035 0.000 1.040 118 I CA -1.274 60.001 61.300 -0.041 0.000 1.068 118 I CB 2.021 39.977 38.000 -0.073 0.000 1.251 118 I HN 0.309 nan 8.210 nan 0.000 0.424 119 V N 1.376 121.282 119.914 -0.014 0.000 2.444 119 V HA 0.769 4.889 4.120 0.000 0.000 0.294 119 V C -0.995 175.152 176.094 0.089 0.000 1.022 119 V CA -0.506 61.803 62.300 0.014 0.000 0.850 119 V CB 1.542 33.377 31.823 0.021 0.000 0.992 119 V HN 0.760 nan 8.190 nan 0.000 0.426 120 D N 2.747 123.216 120.400 0.115 0.000 2.498 120 D HA 0.422 5.062 4.640 0.000 0.000 0.247 120 D C 0.793 177.179 176.300 0.144 0.000 1.070 120 D CA -0.123 53.973 54.000 0.160 0.000 0.842 120 D CB 2.306 43.212 40.800 0.178 0.000 1.361 120 D HN 0.689 nan 8.370 nan 0.000 0.484 121 C N 3.489 122.912 119.300 0.206 0.000 2.398 121 C HA -0.170 4.290 4.460 0.000 0.000 0.276 121 C C 1.779 176.474 174.990 -0.491 0.000 1.222 121 C CA 0.992 59.946 59.018 -0.107 0.000 1.746 121 C CB -1.149 26.341 27.740 -0.416 0.000 2.039 121 C HN 0.782 nan 8.230 nan 0.000 0.470 122 Y N -2.699 117.526 120.300 -0.124 0.000 2.503 122 Y HA 0.190 4.740 4.550 0.000 0.000 0.277 122 Y C 1.672 177.081 175.900 -0.819 0.000 1.102 122 Y CA 0.811 58.694 58.100 -0.361 0.000 1.261 122 Y CB -0.177 38.164 38.460 -0.198 0.000 1.096 122 Y HN 0.344 nan 8.280 nan 0.000 0.546 123 Y N -1.085 119.061 120.300 -0.257 0.000 2.557 123 Y HA 0.190 4.740 4.550 0.000 0.000 0.247 123 Y C 0.437 176.276 175.900 -0.102 0.000 1.164 123 Y CA -0.714 57.288 58.100 -0.163 0.000 1.218 123 Y CB -0.165 38.322 38.460 0.046 0.000 1.210 123 Y HN 0.055 nan 8.280 nan 0.000 0.529 124 H N -1.416 117.783 119.070 0.214 0.000 1.452 124 H HA -0.270 4.286 4.556 0.000 0.000 0.090 124 H C -0.170 175.181 175.328 0.039 0.000 2.899 124 H CA 0.657 56.803 56.048 0.164 0.000 1.901 124 H CB -1.053 28.886 29.762 0.294 0.000 2.257 124 H HN 0.112 nan 8.280 nan 0.000 0.961 125 L N 2.267 123.536 121.223 0.075 0.000 2.418 125 L HA 0.338 4.678 4.340 0.000 0.000 0.274 125 L C -0.102 176.706 176.870 -0.103 0.000 1.135 125 L CA 0.545 55.275 54.840 -0.184 0.000 0.870 125 L CB 0.078 41.827 42.059 -0.517 0.000 1.154 125 L HN 0.543 nan 8.230 nan 0.000 0.462 126 S N 3.641 119.282 115.700 -0.100 0.000 2.595 126 S HA 0.793 5.263 4.470 0.000 0.000 0.281 126 S C -0.928 173.557 174.600 -0.191 0.000 1.117 126 S CA -0.710 57.430 58.200 -0.100 0.000 0.873 126 S CB 2.041 65.211 63.200 -0.050 0.000 1.108 126 S HN 0.561 nan 8.310 nan 0.000 0.477 127 V N 1.184 120.937 119.914 -0.269 0.000 3.001 127 V HA 0.939 5.059 4.120 0.000 0.000 0.314 127 V C -1.229 174.667 176.094 -0.330 0.000 1.099 127 V CA -0.605 61.409 62.300 -0.477 0.000 0.989 127 V CB 2.101 33.415 31.823 -0.847 0.000 1.040 127 V HN 0.858 nan 8.190 nan 0.000 0.434 128 V N 3.827 123.534 119.914 -0.346 0.000 2.971 128 V HA 0.902 5.022 4.120 0.000 0.000 0.309 128 V C 0.414 176.373 176.094 -0.224 0.000 1.130 128 V CA 0.346 62.494 62.300 -0.253 0.000 0.964 128 V CB 1.976 33.651 31.823 -0.247 0.000 1.029 128 V HN 1.242 nan 8.190 nan 0.000 0.427 129 G N 2.494 111.194 108.800 -0.167 0.000 2.647 129 G HA2 0.268 4.228 3.960 0.000 0.000 0.271 129 G HA3 0.268 4.228 3.960 0.000 0.000 0.271 129 G C 1.179 176.078 174.900 -0.003 0.000 1.300 129 G CA 0.307 45.349 45.100 -0.098 0.000 0.997 129 G HN 1.644 nan 8.290 nan 0.000 0.533 130 S N -0.788 114.960 115.700 0.081 0.000 2.481 130 S HA -0.094 4.376 4.470 0.000 0.000 0.231 130 S C 1.606 176.373 174.600 0.280 0.000 0.996 130 S CA 1.415 59.767 58.200 0.255 0.000 0.942 130 S CB -0.048 63.288 63.200 0.226 0.000 0.768 130 S HN 0.715 nan 8.310 nan 0.000 0.520 131 E N 2.155 122.401 120.200 0.077 0.000 2.494 131 E HA 0.261 4.611 4.350 0.000 0.000 0.193 131 E C 1.206 177.653 176.600 -0.254 0.000 1.074 131 E CA 0.529 56.930 56.400 0.002 0.000 0.867 131 E CB -1.211 28.486 29.700 -0.006 0.000 0.924 131 E HN 0.590 nan 8.360 nan 0.000 0.502 132 G N 0.686 109.130 108.800 -0.593 0.000 2.575 132 G HA2 -0.043 3.917 3.960 0.000 0.000 0.267 132 G HA3 -0.043 3.917 3.960 0.000 0.000 0.267 132 G C 0.614 175.177 174.900 -0.562 0.000 1.264 132 G CA 0.782 45.140 45.100 -1.236 0.000 0.935 132 G HN 1.307 nan 8.290 nan 0.000 0.568 133 G N -2.459 106.064 108.800 -0.462 0.000 2.548 133 G HA2 0.167 4.127 3.960 0.000 0.000 0.208 133 G HA3 0.167 4.127 3.960 0.000 0.000 0.208 133 G C -0.174 174.649 174.900 -0.128 0.000 1.308 133 G CA 0.449 45.453 45.100 -0.160 0.000 0.924 133 G HN 1.643 nan 8.290 nan 0.000 0.540 134 H N 0.637 119.680 119.070 -0.045 0.000 2.610 134 H HA 0.522 5.078 4.556 0.000 0.000 0.336 134 H C 0.990 176.241 175.328 -0.130 0.000 1.087 134 H CA 0.494 56.498 56.048 -0.073 0.000 1.405 134 H CB 1.260 30.920 29.762 -0.169 0.000 1.460 134 H HN 0.943 nan 8.280 nan 0.000 0.538 135 A N 2.999 125.796 122.820 -0.039 0.000 2.340 135 A HA 0.246 4.566 4.320 0.000 0.000 0.268 135 A C 0.267 177.809 177.584 -0.070 0.000 1.100 135 A CA -0.653 51.329 52.037 -0.092 0.000 0.803 135 A CB 0.175 19.105 19.000 -0.117 0.000 1.043 135 A HN 0.708 nan 8.150 nan 0.000 0.488 136 T N 2.379 116.880 114.554 -0.089 0.000 2.779 136 T HA 0.267 4.618 4.350 0.000 0.000 0.296 136 T C 0.187 174.853 174.700 -0.057 0.000 0.938 136 T CA -0.097 61.964 62.100 -0.066 0.000 1.119 136 T CB 0.432 69.257 68.868 -0.072 0.000 0.891 136 T HN 0.696 nan 8.240 nan 0.000 0.526 137 Q N 2.946 122.741 119.800 -0.010 0.000 2.314 137 Q HA 0.266 4.606 4.340 0.000 0.000 0.258 137 Q C 0.126 176.110 176.000 -0.027 0.000 0.954 137 Q CA -0.344 55.468 55.803 0.016 0.000 0.890 137 Q CB 0.487 29.288 28.738 0.105 0.000 1.210 137 Q HN 0.753 nan 8.270 nan 0.000 0.410 138 L N 2.212 123.379 121.223 -0.094 0.000 2.537 138 L HA 0.513 4.853 4.340 0.000 0.000 0.224 138 L C 0.140 176.887 176.870 -0.206 0.000 1.065 138 L CA 0.144 54.849 54.840 -0.225 0.000 0.860 138 L CB 0.703 42.457 42.059 -0.509 0.000 1.086 138 L HN 0.671 nan 8.230 nan 0.000 0.482 139 A N -0.601 122.171 122.820 -0.079 0.000 2.582 139 A HA 0.484 4.804 4.320 0.000 0.000 0.297 139 A C 0.038 177.772 177.584 0.250 0.000 1.059 139 A CA 0.307 52.394 52.037 0.084 0.000 0.705 139 A CB 0.929 20.010 19.000 0.134 0.000 1.279 139 A HN 0.062 nan 8.150 nan 0.000 0.404 140 T N -2.229 112.339 114.554 0.023 0.000 2.969 140 T HA 0.511 4.861 4.350 0.000 0.000 0.258 140 T C 0.574 174.587 174.700 -1.144 0.000 0.962 140 T CA 1.027 62.916 62.100 -0.352 0.000 0.903 140 T CB -0.203 68.498 68.868 -0.279 0.000 1.177 140 T HN 2.084 nan 8.240 nan 0.000 0.511 141 S N -0.390 114.650 115.700 -1.099 0.000 2.607 141 S HA 0.773 5.243 4.470 0.000 0.000 0.273 141 S C -1.922 172.319 174.600 -0.598 0.000 1.148 141 S CA -0.429 57.072 58.200 -1.166 0.000 0.833 141 S CB 1.984 64.878 63.200 -0.509 0.000 1.130 141 S HN 0.492 nan 8.310 nan 0.000 0.470 142 V N 2.010 121.748 119.914 -0.294 0.000 2.971 142 V HA 0.511 4.631 4.120 0.000 0.000 0.309 142 V C -0.901 175.195 176.094 0.003 0.000 1.130 142 V CA -0.156 62.170 62.300 0.044 0.000 0.964 142 V CB 1.882 33.872 31.823 0.279 0.000 1.029 142 V HN 1.128 nan 8.190 nan 0.000 0.427 143 D N 3.669 124.081 120.400 0.019 0.000 3.018 143 D HA -0.195 4.445 4.640 0.000 0.000 0.224 143 D C 1.139 177.427 176.300 -0.020 0.000 1.185 143 D CA 2.280 56.283 54.000 0.005 0.000 0.858 143 D CB -1.123 39.684 40.800 0.013 0.000 1.112 143 D HN 1.736 nan 8.370 nan 0.000 0.415 144 G N -1.503 107.269 108.800 -0.047 0.000 2.179 144 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 144 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 144 G C 0.274 175.126 174.900 -0.080 0.000 1.010 144 G CA 0.479 45.539 45.100 -0.067 0.000 0.736 144 G HN 0.926 nan 8.290 nan 0.000 0.513 145 V N -0.877 118.982 119.914 -0.092 0.000 2.350 145 V HA 0.553 4.673 4.120 0.000 0.000 0.285 145 V C -1.701 174.289 176.094 -0.173 0.000 1.014 145 V CA -2.428 59.818 62.300 -0.091 0.000 0.831 145 V CB 1.745 33.547 31.823 -0.036 0.000 1.000 145 V HN 0.084 nan 8.190 nan 0.000 0.433 146 P HA 0.281 nan 4.420 nan 0.000 0.272 146 P C -0.546 176.605 177.300 -0.248 0.000 1.230 146 P CA -0.214 62.659 63.100 -0.378 0.000 0.788 146 P CB 0.320 31.878 31.700 -0.236 0.000 0.949 147 F N 0.754 120.670 119.950 -0.056 0.000 2.459 147 F HA 0.239 4.766 4.527 0.000 0.000 0.346 147 F C 1.758 177.628 175.800 0.118 0.000 1.128 147 F CA 0.072 58.105 58.000 0.055 0.000 1.268 147 F CB -0.037 39.046 39.000 0.138 0.000 1.161 147 F HN 0.224 nan 8.300 nan 0.000 0.583 148 K N 0.949 121.563 120.400 0.358 0.000 2.286 148 K HA 0.022 4.342 4.320 0.000 0.000 0.203 148 K C -0.572 176.210 176.600 0.303 0.000 1.078 148 K CA 0.769 57.219 56.287 0.271 0.000 0.957 148 K CB 0.356 32.983 32.500 0.212 0.000 1.018 148 K HN 0.718 nan 8.250 nan 0.000 0.484 149 W N 2.554 123.907 121.300 0.089 0.000 2.183 149 W HA 0.328 4.988 4.660 0.000 0.000 0.289 149 W C -1.433 175.119 176.519 0.055 0.000 1.029 149 W CA -1.493 55.854 57.345 0.004 0.000 1.264 149 W CB -0.622 28.798 29.460 -0.067 0.000 1.232 149 W HN -0.173 nan 8.180 nan 0.000 0.311 150 L N 4.483 125.948 121.223 0.403 0.000 2.506 150 L HA -0.047 4.293 4.340 0.000 0.000 0.281 150 L C 0.649 177.703 176.870 0.306 0.000 1.228 150 L CA 0.751 55.740 54.840 0.247 0.000 0.850 150 L CB 0.315 42.479 42.059 0.174 0.000 1.110 150 L HN 0.528 nan 8.230 nan 0.000 0.496 151 Y N 1.454 121.749 120.300 -0.008 0.000 2.640 151 Y HA 0.471 5.021 4.550 0.000 0.000 0.274 151 Y C 0.462 176.393 175.900 0.052 0.000 1.164 151 Y CA 0.281 58.355 58.100 -0.043 0.000 1.189 151 Y CB 0.784 39.000 38.460 -0.408 0.000 1.333 151 Y HN 0.573 nan 8.280 nan 0.000 0.494 152 A N 0.434 123.347 122.820 0.154 0.000 2.423 152 A HA 0.787 5.107 4.320 0.000 0.000 0.304 152 A C -1.874 175.792 177.584 0.137 0.000 1.104 152 A CA -0.437 51.663 52.037 0.106 0.000 0.757 152 A CB 1.846 20.953 19.000 0.177 0.000 1.313 152 A HN 0.219 nan 8.150 nan 0.000 0.423 153 V N -0.076 119.906 119.914 0.114 0.000 3.023 153 V HA 0.767 4.887 4.120 0.000 0.000 0.294 153 V C -0.964 175.202 176.094 0.121 0.000 1.324 153 V CA 0.402 62.788 62.300 0.143 0.000 0.979 153 V CB 2.257 34.135 31.823 0.092 0.000 1.093 153 V HN 1.478 nan 8.190 nan 0.000 0.434 154 T N 4.102 118.746 114.554 0.149 0.000 2.923 154 T HA 0.693 5.043 4.350 0.000 0.000 0.311 154 T C -1.539 173.225 174.700 0.106 0.000 1.183 154 T CA -0.283 61.892 62.100 0.125 0.000 1.020 154 T CB 1.627 70.574 68.868 0.131 0.000 1.165 154 T HN 0.775 nan 8.240 nan 0.000 0.482 155 V N 3.774 123.718 119.914 0.050 0.000 2.394 155 V HA 0.416 4.536 4.120 0.000 0.000 0.282 155 V C 0.125 176.259 176.094 0.067 0.000 1.031 155 V CA -0.913 61.380 62.300 -0.011 0.000 0.881 155 V CB 1.515 33.302 31.823 -0.061 0.000 0.982 155 V HN 0.883 nan 8.190 nan 0.000 0.451 156 D N 4.284 124.750 120.400 0.110 0.000 2.359 156 D HA 0.080 4.720 4.640 0.000 0.000 0.250 156 D C 1.291 177.621 176.300 0.051 0.000 1.264 156 D CA -0.022 54.042 54.000 0.108 0.000 0.911 156 D CB 1.125 42.052 40.800 0.213 0.000 1.056 156 D HN 0.472 nan 8.370 nan 0.000 0.499 157 Q N 3.394 123.219 119.800 0.041 0.000 2.065 157 Q HA -0.274 4.066 4.340 0.000 0.000 0.213 157 Q C 1.833 177.853 176.000 0.034 0.000 1.012 157 Q CA 1.502 57.329 55.803 0.041 0.000 0.876 157 Q CB -0.349 28.412 28.738 0.039 0.000 0.954 157 Q HN 0.616 nan 8.270 nan 0.000 0.413 158 R N -0.026 120.490 120.500 0.026 0.000 2.083 158 R HA -0.127 4.213 4.340 0.000 0.000 0.237 158 R C 2.064 178.382 176.300 0.029 0.000 1.137 158 R CA 2.033 58.148 56.100 0.025 0.000 0.951 158 R CB -0.121 30.189 30.300 0.017 0.000 0.851 158 R HN 0.493 nan 8.270 nan 0.000 0.434 159 T N -4.407 110.169 114.554 0.037 0.000 3.014 159 T HA 0.224 4.574 4.350 0.000 0.000 0.250 159 T C 1.349 176.052 174.700 0.006 0.000 1.060 159 T CA 0.573 62.693 62.100 0.032 0.000 1.040 159 T CB 0.724 69.627 68.868 0.059 0.000 0.971 159 T HN 0.444 nan 8.240 nan 0.000 0.497 160 G N 1.718 110.518 108.800 0.001 0.000 2.189 160 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 160 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 160 G C 0.129 174.965 174.900 -0.107 0.000 0.975 160 G CA 0.309 45.389 45.100 -0.034 0.000 0.644 160 G HN 0.680 nan 8.290 nan 0.000 0.537 161 I N 0.629 121.140 120.570 -0.099 0.000 2.696 161 I HA 0.358 4.528 4.170 0.000 0.000 0.284 161 I C 0.722 176.656 176.117 -0.305 0.000 1.129 161 I CA -0.466 60.696 61.300 -0.229 0.000 1.410 161 I CB 1.258 39.104 38.000 -0.257 0.000 1.399 161 I HN -0.100 nan 8.210 nan 0.000 0.579 162 V N 6.190 125.861 119.914 -0.406 0.000 2.459 162 V HA 0.363 4.483 4.120 0.000 0.000 0.295 162 V C -0.887 175.017 176.094 -0.317 0.000 1.029 162 V CA -0.600 61.530 62.300 -0.284 0.000 0.874 162 V CB 1.339 32.998 31.823 -0.273 0.000 0.985 162 V HN 0.403 nan 8.190 nan 0.000 0.438 163 Y N 5.131 125.514 120.300 0.139 0.000 2.409 163 Y HA 0.803 5.353 4.550 0.000 0.000 0.343 163 Y C -0.165 175.869 175.900 0.223 0.000 0.973 163 Y CA -0.885 57.288 58.100 0.123 0.000 1.064 163 Y CB 1.832 40.290 38.460 -0.002 0.000 1.207 163 Y HN 0.685 nan 8.280 nan 0.000 0.452 164 F N -1.751 118.232 119.950 0.054 0.000 2.685 164 F HA 0.829 5.356 4.527 0.000 0.000 0.315 164 F C -0.911 174.862 175.800 -0.045 0.000 1.126 164 F CA -1.134 56.860 58.000 -0.011 0.000 0.950 164 F CB 1.619 40.574 39.000 -0.076 0.000 1.360 164 F HN 0.253 nan 8.300 nan 0.000 0.469 165 T N 0.302 114.910 114.554 0.091 0.000 2.918 165 T HA 0.437 4.787 4.350 0.000 0.000 0.286 165 T C -1.937 172.752 174.700 -0.018 0.000 1.026 165 T CA -0.274 61.804 62.100 -0.036 0.000 1.031 165 T CB 1.507 70.384 68.868 0.015 0.000 1.046 165 T HN 0.716 nan 8.240 nan 0.000 0.479 166 D N 0.971 121.319 120.400 -0.086 0.000 2.757 166 D HA 0.299 4.939 4.640 0.000 0.000 0.249 166 D C 1.041 177.275 176.300 -0.111 0.000 1.168 166 D CA -0.640 53.333 54.000 -0.045 0.000 0.870 166 D CB 1.770 42.582 40.800 0.020 0.000 1.411 166 D HN 0.264 nan 8.370 nan 0.000 0.525 167 V N 1.585 121.363 119.914 -0.226 0.000 2.788 167 V HA 0.235 4.355 4.120 0.000 0.000 0.251 167 V C 0.732 176.731 176.094 -0.159 0.000 1.068 167 V CA 1.131 63.239 62.300 -0.320 0.000 1.090 167 V CB 0.066 31.476 31.823 -0.688 0.000 0.710 167 V HN 0.335 nan 8.190 nan 0.000 0.467 168 S N -0.822 114.850 115.700 -0.047 0.000 2.697 168 S HA 0.598 5.068 4.470 0.000 0.000 0.289 168 S C 0.713 175.328 174.600 0.026 0.000 1.149 168 S CA 0.187 58.375 58.200 -0.020 0.000 0.850 168 S CB 2.034 65.243 63.200 0.015 0.000 1.151 168 S HN 0.699 nan 8.310 nan 0.000 0.491 169 T N -0.182 114.359 114.554 -0.021 0.000 2.985 169 T HA 0.363 4.713 4.350 0.000 0.000 0.254 169 T C 1.400 176.090 174.700 -0.017 0.000 1.021 169 T CA -0.007 62.099 62.100 0.010 0.000 0.957 169 T CB -0.127 68.735 68.868 -0.011 0.000 1.047 169 T HN 0.368 nan 8.240 nan 0.000 0.511 170 L N -1.073 120.079 121.223 -0.119 0.000 2.349 170 L HA 0.430 4.770 4.340 0.000 0.000 0.200 170 L C 0.073 176.959 176.870 0.027 0.000 1.064 170 L CA 0.175 54.888 54.840 -0.212 0.000 0.821 170 L CB 0.369 42.042 42.059 -0.642 0.000 1.027 170 L HN 0.187 nan 8.230 nan 0.000 0.476 171 Y N -0.103 120.264 120.300 0.112 0.000 2.567 171 Y HA 0.411 4.961 4.550 0.000 0.000 0.333 171 Y C -0.193 175.823 175.900 0.193 0.000 1.106 171 Y CA -2.495 55.685 58.100 0.133 0.000 1.157 171 Y CB 0.795 39.339 38.460 0.139 0.000 1.277 171 Y HN 0.085 nan 8.280 nan 0.000 0.490 172 D N -1.752 118.833 120.400 0.308 0.000 2.723 172 D HA 0.191 4.831 4.640 0.000 0.000 0.247 172 D C 0.433 176.598 176.300 -0.226 0.000 1.134 172 D CA -0.426 53.634 54.000 0.100 0.000 1.099 172 D CB 0.080 40.799 40.800 -0.136 0.000 1.287 172 D HN 0.300 nan 8.370 nan 0.000 0.634 173 D N -1.035 118.810 120.400 -0.925 0.000 2.640 173 D HA -0.221 4.419 4.640 0.000 0.000 0.193 173 D C 1.063 177.163 176.300 -0.333 0.000 1.063 173 D CA 1.463 54.910 54.000 -0.923 0.000 0.923 173 D CB 0.090 40.680 40.800 -0.351 0.000 0.883 173 D HN 0.417 nan 8.370 nan 0.000 0.463 174 R N -1.620 118.803 120.500 -0.128 0.000 2.543 174 R HA 0.366 4.706 4.340 0.000 0.000 0.323 174 R C 1.361 177.642 176.300 -0.030 0.000 1.002 174 R CA 0.332 56.407 56.100 -0.042 0.000 1.106 174 R CB 0.630 30.924 30.300 -0.010 0.000 1.280 174 R HN -0.001 nan 8.270 nan 0.000 0.549 175 G N 0.633 109.432 108.800 -0.001 0.000 3.324 175 G HA2 0.106 4.066 3.960 0.000 0.000 0.251 175 G HA3 0.106 4.066 3.960 0.000 0.000 0.251 175 G C 1.154 176.073 174.900 0.031 0.000 1.072 175 G CA -0.169 44.898 45.100 -0.054 0.000 0.787 175 G HN 0.006 nan 8.290 nan 0.000 0.537 176 V N 0.815 120.798 119.914 0.115 0.000 2.231 176 V HA -0.324 3.796 4.120 0.000 0.000 0.248 176 V C 2.773 178.915 176.094 0.080 0.000 1.054 176 V CA 2.370 64.753 62.300 0.138 0.000 1.015 176 V CB -0.754 31.148 31.823 0.130 0.000 0.638 176 V HN 0.418 nan 8.190 nan 0.000 0.444 177 Q N 0.285 120.121 119.800 0.060 0.000 2.082 177 Q HA -0.316 4.024 4.340 0.000 0.000 0.211 177 Q C 2.196 178.224 176.000 0.047 0.000 1.002 177 Q CA 2.576 58.419 55.803 0.066 0.000 0.868 177 Q CB -0.463 28.312 28.738 0.061 0.000 0.931 177 Q HN 0.769 nan 8.270 nan 0.000 0.414 178 Q N -0.344 119.443 119.800 -0.023 0.000 2.050 178 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 178 Q C 2.141 178.254 176.000 0.188 0.000 0.980 178 Q CA 1.694 57.484 55.803 -0.022 0.000 0.840 178 Q CB -0.310 28.166 28.738 -0.438 0.000 0.898 178 Q HN 0.477 nan 8.270 nan 0.000 0.424 179 I N -0.145 120.571 120.570 0.244 0.000 2.151 179 I HA -0.323 3.847 4.170 0.000 0.000 0.243 179 I C 1.939 178.148 176.117 0.153 0.000 1.080 179 I CA 0.949 62.412 61.300 0.272 0.000 1.339 179 I CB -0.343 37.785 38.000 0.212 0.000 1.039 179 I HN 0.292 nan 8.210 nan 0.000 0.409 180 M N -0.009 119.653 119.600 0.104 0.000 2.065 180 M HA -0.227 4.253 4.480 0.000 0.000 0.259 180 M C 1.938 178.296 176.300 0.097 0.000 1.069 180 M CA 1.827 57.176 55.300 0.081 0.000 1.110 180 M CB -1.566 31.066 32.600 0.054 0.000 1.328 180 M HN 0.208 nan 8.290 nan 0.000 0.405 181 D N 0.260 120.720 120.400 0.101 0.000 2.221 181 D HA -0.104 4.536 4.640 0.000 0.000 0.204 181 D C 1.930 178.295 176.300 0.108 0.000 0.982 181 D CA 2.013 56.071 54.000 0.096 0.000 0.857 181 D CB -0.303 40.548 40.800 0.084 0.000 0.934 181 D HN 0.556 nan 8.370 nan 0.000 0.475 182 T N -3.821 110.817 114.554 0.140 0.000 3.023 182 T HA 0.151 4.501 4.350 0.000 0.000 0.253 182 T C 0.769 175.545 174.700 0.126 0.000 1.038 182 T CA 0.286 62.469 62.100 0.138 0.000 0.962 182 T CB 0.338 69.319 68.868 0.188 0.000 1.018 182 T HN -0.083 nan 8.240 nan 0.000 0.521 183 S N 1.770 117.556 115.700 0.143 0.000 3.628 183 S HA -0.187 4.283 4.470 0.000 0.000 0.373 183 S C -0.157 174.580 174.600 0.229 0.000 0.968 183 S CA 0.574 58.891 58.200 0.195 0.000 1.215 183 S CB -2.251 61.082 63.200 0.222 0.000 0.912 183 S HN 0.914 nan 8.310 nan 0.000 0.495 184 D N 1.294 121.786 120.400 0.153 0.000 2.402 184 D HA 0.125 4.765 4.640 0.000 0.000 0.268 184 D C 0.359 176.728 176.300 0.115 0.000 1.294 184 D CA 0.495 54.543 54.000 0.080 0.000 0.945 184 D CB 0.374 41.182 40.800 0.014 0.000 1.112 184 D HN 0.373 nan 8.370 nan 0.000 0.517 185 K N 2.631 123.063 120.400 0.053 0.000 2.805 185 K HA 0.181 4.501 4.320 0.000 0.000 0.227 185 K C -0.081 176.503 176.600 -0.027 0.000 1.207 185 K CA -0.275 56.021 56.287 0.015 0.000 1.153 185 K CB 0.010 32.418 32.500 -0.152 0.000 1.688 185 K HN 0.399 nan 8.250 nan 0.000 0.467 186 T N -1.923 112.614 114.554 -0.029 0.000 3.460 186 T HA 0.298 4.648 4.350 0.000 0.000 0.304 186 T C 0.653 175.330 174.700 -0.037 0.000 0.991 186 T CA -0.492 61.584 62.100 -0.040 0.000 0.975 186 T CB 0.413 69.247 68.868 -0.058 0.000 1.196 186 T HN 0.235 nan 8.240 nan 0.000 0.490 187 G N 1.135 109.910 108.800 -0.042 0.000 2.667 187 G HA2 0.585 4.545 3.960 0.000 0.000 0.250 187 G HA3 0.585 4.545 3.960 0.000 0.000 0.250 187 G C -0.586 174.284 174.900 -0.051 0.000 1.212 187 G CA -0.759 44.305 45.100 -0.060 0.000 0.874 187 G HN 0.582 nan 8.290 nan 0.000 0.561 188 R N -0.742 119.717 120.500 -0.068 0.000 2.604 188 R HA 0.308 4.648 4.340 0.000 0.000 0.281 188 R C -1.513 174.691 176.300 -0.160 0.000 1.020 188 R CA -0.920 55.128 56.100 -0.087 0.000 0.899 188 R CB 2.078 32.350 30.300 -0.046 0.000 1.205 188 R HN 0.384 nan 8.270 nan 0.000 0.450 189 L N 5.210 126.325 121.223 -0.180 0.000 2.257 189 L HA 0.553 4.893 4.340 0.000 0.000 0.290 189 L C -1.049 175.617 176.870 -0.340 0.000 1.044 189 L CA 0.110 54.799 54.840 -0.252 0.000 0.810 189 L CB 0.636 42.562 42.059 -0.222 0.000 1.193 189 L HN 0.521 nan 8.230 nan 0.000 0.425 190 I N 4.336 124.567 120.570 -0.566 0.000 2.828 190 I HA 0.534 4.704 4.170 0.000 0.000 0.302 190 I C -0.741 174.898 176.117 -0.796 0.000 1.101 190 I CA -0.991 59.870 61.300 -0.731 0.000 1.031 190 I CB 2.146 39.487 38.000 -1.098 0.000 1.231 190 I HN 0.527 nan 8.210 nan 0.000 0.427 191 K N 3.557 123.738 120.400 -0.365 0.000 2.427 191 K HA 0.450 4.770 4.320 0.000 0.000 0.252 191 K C -2.240 174.474 176.600 0.190 0.000 0.931 191 K CA -0.542 55.659 56.287 -0.143 0.000 0.793 191 K CB 2.620 35.002 32.500 -0.196 0.000 1.211 191 K HN 0.601 nan 8.250 nan 0.000 0.426 192 Y N 2.175 122.531 120.300 0.093 0.000 2.393 192 Y HA 0.329 4.879 4.550 0.000 0.000 0.341 192 Y C -1.275 174.567 175.900 -0.096 0.000 0.988 192 Y CA -0.819 57.315 58.100 0.057 0.000 1.078 192 Y CB 1.785 40.293 38.460 0.081 0.000 1.203 192 Y HN 0.676 nan 8.280 nan 0.000 0.453 193 D N 7.870 127.901 120.400 -0.614 0.000 2.427 193 D HA 0.340 4.980 4.640 0.000 0.000 0.226 193 D C -2.181 173.661 176.300 -0.765 0.000 1.076 193 D CA -2.551 51.128 54.000 -0.535 0.000 0.849 193 D CB 2.065 42.689 40.800 -0.294 0.000 1.052 193 D HN 0.334 nan 8.370 nan 0.000 0.515 194 P HA -0.116 nan 4.420 nan 0.000 0.220 194 P C 1.354 178.559 177.300 -0.159 0.000 1.148 194 P CA 0.805 63.747 63.100 -0.265 0.000 0.803 194 P CB 0.267 31.979 31.700 0.019 0.000 0.782 195 S N -1.009 114.600 115.700 -0.153 0.000 2.406 195 S HA -0.099 4.372 4.470 0.000 0.000 0.228 195 S C 1.805 176.350 174.600 -0.092 0.000 1.020 195 S CA 1.845 59.993 58.200 -0.087 0.000 0.965 195 S CB -1.647 61.513 63.200 -0.067 0.000 0.798 195 S HN 0.280 nan 8.310 nan 0.000 0.488 196 T N -2.050 112.415 114.554 -0.149 0.000 3.001 196 T HA 0.359 4.709 4.350 0.000 0.000 0.251 196 T C 0.486 175.123 174.700 -0.105 0.000 1.040 196 T CA 0.021 62.058 62.100 -0.104 0.000 0.985 196 T CB -0.376 68.442 68.868 -0.083 0.000 1.011 196 T HN 0.438 nan 8.240 nan 0.000 0.509 197 K N 0.809 121.073 120.400 -0.227 0.000 3.281 197 K HA -0.146 4.174 4.320 0.000 0.000 0.295 197 K C -0.619 176.016 176.600 0.059 0.000 1.233 197 K CA 0.742 56.984 56.287 -0.075 0.000 0.866 197 K CB -1.849 30.716 32.500 0.109 0.000 1.265 197 K HN 0.628 nan 8.250 nan 0.000 0.482 198 E N 1.022 121.157 120.200 -0.109 0.000 2.158 198 E HA 0.191 4.542 4.350 0.000 0.000 0.271 198 E C -0.535 176.145 176.600 0.132 0.000 0.911 198 E CA -0.471 55.959 56.400 0.049 0.000 0.767 198 E CB 1.361 31.068 29.700 0.012 0.000 1.120 198 E HN 0.036 nan 8.360 nan 0.000 0.405 199 T N 2.439 117.153 114.554 0.267 0.000 2.780 199 T HA 0.282 4.632 4.350 0.000 0.000 0.294 199 T C -0.222 174.589 174.700 0.184 0.000 0.949 199 T CA -0.518 61.782 62.100 0.334 0.000 1.074 199 T CB 0.769 69.874 68.868 0.395 0.000 0.910 199 T HN 0.303 nan 8.240 nan 0.000 0.501 200 T N 3.318 117.948 114.554 0.128 0.000 2.841 200 T HA 0.446 4.796 4.350 0.000 0.000 0.285 200 T C -0.378 174.330 174.700 0.012 0.000 0.991 200 T CA -0.833 61.304 62.100 0.061 0.000 0.966 200 T CB 1.382 70.274 68.868 0.041 0.000 0.962 200 T HN 0.377 nan 8.240 nan 0.000 0.438 201 L N 4.152 125.384 121.223 0.016 0.000 2.361 201 L HA 0.370 4.710 4.340 0.000 0.000 0.278 201 L C 0.567 177.406 176.870 -0.051 0.000 1.113 201 L CA -0.006 54.818 54.840 -0.027 0.000 0.849 201 L CB -0.008 42.054 42.059 0.006 0.000 1.155 201 L HN 0.755 nan 8.230 nan 0.000 0.452 202 L N 4.570 125.703 121.223 -0.149 0.000 2.185 202 L HA 0.233 4.573 4.340 0.000 0.000 0.198 202 L C 0.040 176.803 176.870 -0.178 0.000 1.079 202 L CA 0.343 55.023 54.840 -0.267 0.000 0.780 202 L CB 0.004 41.701 42.059 -0.603 0.000 0.955 202 L HN 0.421 nan 8.230 nan 0.000 0.462 203 L N 0.103 121.219 121.223 -0.178 0.000 2.422 203 L HA 0.397 4.737 4.340 0.000 0.000 0.264 203 L C -0.861 175.971 176.870 -0.063 0.000 0.984 203 L CA -0.607 54.188 54.840 -0.074 0.000 0.819 203 L CB 2.415 44.432 42.059 -0.071 0.000 1.330 203 L HN 0.069 nan 8.230 nan 0.000 0.410 204 K N 0.556 120.940 120.400 -0.026 0.000 2.372 204 K HA 0.542 4.862 4.320 0.000 0.000 0.251 204 K C -0.571 176.016 176.600 -0.020 0.000 1.055 204 K CA -0.649 55.624 56.287 -0.024 0.000 0.879 204 K CB 1.783 34.277 32.500 -0.010 0.000 1.384 204 K HN 0.563 nan 8.250 nan 0.000 0.465 205 E N 0.575 120.762 120.200 -0.023 0.000 2.389 205 E HA -0.177 4.173 4.350 0.000 0.000 0.243 205 E C -0.727 175.857 176.600 -0.027 0.000 1.154 205 E CA 0.344 56.727 56.400 -0.028 0.000 0.723 205 E CB -1.409 28.274 29.700 -0.028 0.000 1.261 205 E HN 0.369 nan 8.360 nan 0.000 0.390 206 L N 0.200 121.411 121.223 -0.020 0.000 2.399 206 L HA 0.296 4.636 4.340 0.000 0.000 0.266 206 L C 0.965 177.867 176.870 0.053 0.000 1.114 206 L CA -0.658 54.181 54.840 -0.001 0.000 0.804 206 L CB 0.402 42.445 42.059 -0.025 0.000 1.146 206 L HN 0.124 nan 8.230 nan 0.000 0.451 207 H N 2.315 121.350 119.070 -0.059 0.000 2.745 207 H HA 0.229 4.785 4.556 0.000 0.000 0.235 207 H C -0.390 174.901 175.328 -0.062 0.000 1.815 207 H CA -0.706 55.308 56.048 -0.056 0.000 1.321 207 H CB -0.549 29.182 29.762 -0.051 0.000 1.716 207 H HN 0.345 nan 8.280 nan 0.000 0.546 208 V N 3.357 123.271 119.914 0.001 0.000 6.241 208 V HA -0.187 3.933 4.120 0.000 0.000 0.296 208 V C -2.293 173.692 176.094 -0.182 0.000 0.558 208 V CA 0.218 62.432 62.300 -0.144 0.000 0.647 208 V CB -1.373 30.355 31.823 -0.159 0.000 0.380 208 V HN 0.677 nan 8.190 nan 0.000 0.685 209 P HA 0.180 nan 4.420 nan 0.000 0.264 209 P C 1.120 178.287 177.300 -0.222 0.000 1.236 209 P CA 1.370 64.386 63.100 -0.140 0.000 0.811 209 P CB 1.025 32.660 31.700 -0.109 0.000 0.840 210 G N 3.890 112.583 108.800 -0.177 0.000 2.679 210 G HA2 0.171 4.131 3.960 0.000 0.000 0.185 210 G HA3 0.171 4.131 3.960 0.000 0.000 0.185 210 G C 0.650 175.575 174.900 0.043 0.000 1.656 210 G CA 0.366 45.343 45.100 -0.205 0.000 0.892 210 G HN 0.577 nan 8.290 nan 0.000 0.389 211 G N -1.153 107.714 108.800 0.110 0.000 2.580 211 G HA2 0.625 4.585 3.960 0.000 0.000 0.278 211 G HA3 0.625 4.585 3.960 0.000 0.000 0.278 211 G C -0.671 174.293 174.900 0.107 0.000 1.212 211 G CA 0.459 45.649 45.100 0.149 0.000 0.939 211 G HN 1.267 nan 8.290 nan 0.000 0.513 212 A N -0.360 122.530 122.820 0.118 0.000 2.520 212 A HA 0.753 5.073 4.320 0.000 0.000 0.298 212 A C -1.030 176.626 177.584 0.119 0.000 1.051 212 A CA -0.477 51.617 52.037 0.095 0.000 0.690 212 A CB 2.349 21.392 19.000 0.072 0.000 1.281 212 A HN 0.767 nan 8.150 nan 0.000 0.402 213 E N 0.256 120.520 120.200 0.107 0.000 2.392 213 E HA 0.577 4.927 4.350 0.000 0.000 0.279 213 E C -1.870 174.750 176.600 0.034 0.000 0.964 213 E CA -0.414 56.061 56.400 0.126 0.000 0.777 213 E CB 2.150 32.005 29.700 0.258 0.000 1.249 213 E HN 1.038 nan 8.360 nan 0.000 0.449 214 V N 2.402 122.299 119.914 -0.029 0.000 2.713 214 V HA 0.684 4.804 4.120 0.000 0.000 0.307 214 V C -0.272 175.708 176.094 -0.191 0.000 1.052 214 V CA 0.152 62.330 62.300 -0.204 0.000 0.967 214 V CB 1.717 33.413 31.823 -0.211 0.000 1.019 214 V HN 0.851 nan 8.190 nan 0.000 0.459 215 S N 4.660 120.048 115.700 -0.519 0.000 2.617 215 S HA 0.486 4.956 4.470 0.000 0.000 0.269 215 S C 1.147 175.549 174.600 -0.331 0.000 1.292 215 S CA 0.052 57.914 58.200 -0.563 0.000 1.010 215 S CB 1.472 63.798 63.200 -1.456 0.000 0.944 215 S HN 1.488 nan 8.310 nan 0.000 0.536 216 A N 1.036 123.700 122.820 -0.259 0.000 2.178 216 A HA -0.028 4.292 4.320 0.000 0.000 0.218 216 A C 1.353 178.861 177.584 -0.127 0.000 1.157 216 A CA 1.311 53.237 52.037 -0.185 0.000 0.689 216 A CB -0.648 18.239 19.000 -0.189 0.000 0.787 216 A HN 0.939 nan 8.150 nan 0.000 0.465 217 D N -2.479 117.840 120.400 -0.135 0.000 2.479 217 D HA 0.136 4.776 4.640 0.000 0.000 0.218 217 D C 0.402 176.667 176.300 -0.058 0.000 1.177 217 D CA 0.789 54.750 54.000 -0.066 0.000 0.830 217 D CB -0.537 40.252 40.800 -0.018 0.000 1.014 217 D HN 0.239 nan 8.370 nan 0.000 0.503 218 S N -0.731 114.896 115.700 -0.123 0.000 3.127 218 S HA -0.288 4.182 4.470 0.000 0.000 0.281 218 S C 1.490 176.061 174.600 -0.049 0.000 1.293 218 S CA 1.073 59.222 58.200 -0.086 0.000 1.156 218 S CB -2.626 60.576 63.200 0.002 0.000 1.389 218 S HN 0.563 nan 8.310 nan 0.000 0.672 219 S N 0.850 116.524 115.700 -0.045 0.000 2.406 219 S HA 0.334 4.804 4.470 0.000 0.000 0.228 219 S C 0.482 175.199 174.600 0.194 0.000 1.020 219 S CA 0.696 58.985 58.200 0.149 0.000 0.965 219 S CB -0.569 62.825 63.200 0.324 0.000 0.798 219 S HN 1.317 nan 8.310 nan 0.000 0.488 220 F N -0.436 119.460 119.950 -0.091 0.000 2.741 220 F HA 0.779 5.306 4.527 0.000 0.000 0.313 220 F C -1.604 174.046 175.800 -0.250 0.000 1.153 220 F CA -1.873 55.987 58.000 -0.232 0.000 0.931 220 F CB 1.314 39.939 39.000 -0.625 0.000 1.335 220 F HN -0.056 nan 8.300 nan 0.000 0.460 221 V N 0.929 120.896 119.914 0.089 0.000 2.735 221 V HA 0.727 4.847 4.120 0.000 0.000 0.310 221 V C -0.619 175.538 176.094 0.105 0.000 1.061 221 V CA -0.958 61.308 62.300 -0.056 0.000 0.913 221 V CB 1.397 33.071 31.823 -0.249 0.000 1.005 221 V HN 0.928 nan 8.190 nan 0.000 0.428 222 L N 3.441 124.708 121.223 0.074 0.000 2.334 222 L HA 0.918 5.258 4.340 0.000 0.000 0.270 222 L C -0.378 176.503 176.870 0.020 0.000 1.018 222 L CA -0.976 53.885 54.840 0.034 0.000 0.811 222 L CB 1.991 44.072 42.059 0.037 0.000 1.271 222 L HN 0.675 nan 8.230 nan 0.000 0.443 223 V N 0.213 120.129 119.914 0.003 0.000 2.932 223 V HA 0.818 4.938 4.120 0.000 0.000 0.307 223 V C -0.898 175.197 176.094 0.003 0.000 1.147 223 V CA -0.423 61.880 62.300 0.006 0.000 0.951 223 V CB 1.955 33.763 31.823 -0.026 0.000 1.031 223 V HN 0.849 nan 8.190 nan 0.000 0.426 224 A N 4.620 127.452 122.820 0.020 0.000 2.328 224 A HA 0.724 5.044 4.320 0.000 0.000 0.284 224 A C 0.054 177.630 177.584 -0.014 0.000 1.160 224 A CA -0.463 51.579 52.037 0.010 0.000 0.818 224 A CB 0.387 19.416 19.000 0.049 0.000 1.087 224 A HN 0.880 nan 8.150 nan 0.000 0.504 225 E N 3.227 123.411 120.200 -0.027 0.000 1.993 225 E HA 0.096 4.446 4.350 0.000 0.000 0.271 225 E C -0.031 176.519 176.600 -0.084 0.000 1.008 225 E CA -0.305 56.077 56.400 -0.030 0.000 0.814 225 E CB 0.474 30.177 29.700 0.004 0.000 1.098 225 E HN 0.722 nan 8.360 nan 0.000 0.407 226 F N 3.213 123.019 119.950 -0.240 0.000 2.120 226 F HA -0.231 4.296 4.527 0.000 0.000 0.300 226 F C 1.473 177.010 175.800 -0.438 0.000 1.095 226 F CA 1.589 59.412 58.000 -0.296 0.000 1.249 226 F CB 0.165 38.982 39.000 -0.305 0.000 0.995 226 F HN 0.374 nan 8.300 nan 0.000 0.480 227 L N -1.287 119.643 121.223 -0.488 0.000 2.509 227 L HA 0.028 4.368 4.340 0.000 0.000 0.222 227 L C 1.593 178.110 176.870 -0.589 0.000 1.123 227 L CA 0.536 54.906 54.840 -0.784 0.000 0.856 227 L CB -0.202 41.132 42.059 -1.208 0.000 0.985 227 L HN 0.021 nan 8.230 nan 0.000 0.456 228 S N -2.089 113.446 115.700 -0.274 0.000 2.650 228 S HA 0.120 4.590 4.470 0.000 0.000 0.240 228 S C -0.077 174.537 174.600 0.023 0.000 1.007 228 S CA -0.403 57.830 58.200 0.054 0.000 0.984 228 S CB -0.100 63.233 63.200 0.223 0.000 0.910 228 S HN 0.470 nan 8.310 nan 0.000 0.509 229 H N 1.978 120.960 119.070 -0.146 0.000 2.713 229 H HA -0.163 4.393 4.556 0.000 0.000 0.311 229 H C 0.153 175.410 175.328 -0.118 0.000 1.175 229 H CA 1.327 57.282 56.048 -0.155 0.000 1.143 229 H CB -1.476 28.203 29.762 -0.139 0.000 1.434 229 H HN 0.587 nan 8.280 nan 0.000 0.418 230 Q N -0.602 119.174 119.800 -0.040 0.000 2.462 230 Q HA 0.539 4.879 4.340 0.000 0.000 0.285 230 Q C -1.245 174.694 176.000 -0.101 0.000 1.035 230 Q CA -1.263 54.498 55.803 -0.070 0.000 0.799 230 Q CB 2.250 30.959 28.738 -0.048 0.000 1.452 230 Q HN 0.139 nan 8.270 nan 0.000 0.404 231 I N 1.805 122.274 120.570 -0.169 0.000 2.385 231 I HA 0.432 4.602 4.170 0.000 0.000 0.294 231 I C -0.087 175.945 176.117 -0.142 0.000 0.988 231 I CA -0.991 60.207 61.300 -0.171 0.000 1.265 231 I CB 1.260 39.066 38.000 -0.322 0.000 1.388 231 I HN 0.472 nan 8.210 nan 0.000 0.480 232 V N 6.192 126.048 119.914 -0.096 0.000 2.513 232 V HA 0.361 4.481 4.120 0.000 0.000 0.299 232 V C 0.212 176.236 176.094 -0.116 0.000 1.035 232 V CA -0.902 61.347 62.300 -0.085 0.000 0.889 232 V CB 2.229 34.032 31.823 -0.033 0.000 0.988 232 V HN 0.644 nan 8.190 nan 0.000 0.440 233 K N 3.769 124.061 120.400 -0.180 0.000 2.240 233 K HA 0.414 4.734 4.320 0.000 0.000 0.271 233 K C -1.663 174.798 176.600 -0.231 0.000 1.018 233 K CA -0.545 55.535 56.287 -0.345 0.000 0.874 233 K CB 1.019 33.128 32.500 -0.652 0.000 1.098 233 K HN 0.715 nan 8.250 nan 0.000 0.458 234 Y N 4.046 124.172 120.300 -0.290 0.000 2.335 234 Y HA 0.299 4.849 4.550 0.000 0.000 0.338 234 Y C -1.355 174.450 175.900 -0.158 0.000 0.977 234 Y CA -0.873 57.135 58.100 -0.152 0.000 1.114 234 Y CB 0.816 39.246 38.460 -0.051 0.000 1.182 234 Y HN 0.581 nan 8.280 nan 0.000 0.463 235 W N 7.943 129.061 121.300 -0.303 0.000 2.345 235 W HA 0.319 4.979 4.660 0.000 0.000 0.308 235 W C 0.091 176.533 176.519 -0.129 0.000 1.273 235 W CA -0.449 56.815 57.345 -0.134 0.000 1.243 235 W CB 0.952 30.319 29.460 -0.156 0.000 1.260 235 W HN 0.626 nan 8.180 nan 0.000 0.509 236 L N 1.860 123.257 121.223 0.290 0.000 2.298 236 L HA 0.098 4.438 4.340 0.000 0.000 0.209 236 L C 1.036 178.036 176.870 0.216 0.000 1.084 236 L CA 0.859 55.856 54.840 0.262 0.000 0.816 236 L CB -0.303 41.893 42.059 0.228 0.000 0.967 236 L HN 0.287 nan 8.230 nan 0.000 0.460 237 E N -0.669 119.687 120.200 0.259 0.000 2.428 237 E HA 0.628 4.978 4.350 0.000 0.000 0.259 237 E C -0.202 176.500 176.600 0.170 0.000 0.930 237 E CA -0.012 56.501 56.400 0.188 0.000 0.823 237 E CB 1.235 31.032 29.700 0.162 0.000 1.403 237 E HN 0.032 nan 8.360 nan 0.000 0.415 238 G N 0.687 109.529 108.800 0.071 0.000 2.795 238 G HA2 -0.157 3.803 3.960 0.000 0.000 0.664 238 G HA3 -0.157 3.803 3.960 0.000 0.000 0.664 238 G C -2.250 172.597 174.900 -0.090 0.000 1.381 238 G CA -0.370 44.707 45.100 -0.038 0.000 0.853 238 G HN 0.422 nan 8.290 nan 0.000 0.545 239 P HA 0.178 nan 4.420 nan 0.000 0.245 239 P C 1.066 178.250 177.300 -0.195 0.000 1.212 239 P CA 0.723 63.742 63.100 -0.135 0.000 0.774 239 P CB 0.128 31.758 31.700 -0.117 0.000 0.999 240 K N 0.211 120.408 120.400 -0.340 0.000 2.476 240 K HA 0.038 4.358 4.320 0.000 0.000 0.196 240 K C 0.765 177.256 176.600 -0.181 0.000 1.025 240 K CA -0.185 55.858 56.287 -0.405 0.000 1.138 240 K CB -0.036 31.881 32.500 -0.971 0.000 0.860 240 K HN 0.078 nan 8.250 nan 0.000 0.515 241 K N 0.771 121.122 120.400 -0.080 0.000 2.491 241 K HA -0.109 4.211 4.320 0.000 0.000 0.279 241 K C 0.616 177.166 176.600 -0.084 0.000 1.026 241 K CA 1.257 57.540 56.287 -0.008 0.000 1.070 241 K CB 0.136 32.648 32.500 0.021 0.000 0.887 241 K HN 0.416 nan 8.250 nan 0.000 0.481 242 G N 2.884 111.532 108.800 -0.253 0.000 2.175 242 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 242 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 242 G C -0.064 174.669 174.900 -0.277 0.000 0.982 242 G CA 0.406 45.333 45.100 -0.288 0.000 0.641 242 G HN 0.692 nan 8.290 nan 0.000 0.527 243 T N 0.424 114.837 114.554 -0.235 0.000 2.902 243 T HA 0.773 5.123 4.350 0.000 0.000 0.283 243 T C 0.290 174.987 174.700 -0.005 0.000 1.009 243 T CA 0.238 62.303 62.100 -0.059 0.000 1.051 243 T CB 2.192 71.067 68.868 0.012 0.000 0.999 243 T HN 1.413 nan 8.240 nan 0.000 0.474 244 A N 2.461 125.327 122.820 0.077 0.000 2.312 244 A HA 0.709 5.029 4.320 0.000 0.000 0.326 244 A C -0.054 177.580 177.584 0.083 0.000 1.172 244 A CA -0.815 51.285 52.037 0.105 0.000 0.821 244 A CB 0.526 19.596 19.000 0.116 0.000 1.166 244 A HN 0.918 nan 8.150 nan 0.000 0.493 245 E N 1.138 121.373 120.200 0.059 0.000 2.366 245 E HA 0.513 4.863 4.350 0.000 0.000 0.278 245 E C -1.493 175.097 176.600 -0.016 0.000 0.923 245 E CA -0.960 55.463 56.400 0.039 0.000 0.761 245 E CB 1.431 31.183 29.700 0.086 0.000 1.231 245 E HN 0.250 nan 8.360 nan 0.000 0.443 246 V N 3.021 122.923 119.914 -0.021 0.000 2.572 246 V HA -0.027 4.093 4.120 0.000 0.000 0.291 246 V C 0.834 176.883 176.094 -0.075 0.000 1.039 246 V CA -0.062 62.207 62.300 -0.051 0.000 1.055 246 V CB 0.775 32.575 31.823 -0.039 0.000 0.969 246 V HN 0.743 nan 8.190 nan 0.000 0.482 247 L N 6.106 127.251 121.223 -0.130 0.000 2.286 247 L HA 0.474 4.814 4.340 0.000 0.000 0.203 247 L C 0.487 177.260 176.870 -0.163 0.000 1.068 247 L CA 1.411 56.156 54.840 -0.158 0.000 0.811 247 L CB 0.804 42.718 42.059 -0.241 0.000 0.989 247 L HN 0.528 nan 8.230 nan 0.000 0.467 248 V N -0.158 119.627 119.914 -0.215 0.000 3.023 248 V HA 0.398 4.518 4.120 0.000 0.000 0.294 248 V C -1.596 174.377 176.094 -0.201 0.000 1.324 248 V CA -0.914 61.254 62.300 -0.221 0.000 0.979 248 V CB 1.905 33.517 31.823 -0.352 0.000 1.093 248 V HN 0.267 nan 8.190 nan 0.000 0.434 249 K N 6.475 126.795 120.400 -0.134 0.000 2.258 249 K HA 0.768 5.088 4.320 0.000 0.000 0.284 249 K C -0.810 175.733 176.600 -0.094 0.000 1.051 249 K CA 0.116 56.347 56.287 -0.093 0.000 0.923 249 K CB 1.103 33.563 32.500 -0.066 0.000 1.046 249 K HN 0.633 nan 8.250 nan 0.000 0.474 250 I N 3.824 124.356 120.570 -0.063 0.000 2.686 250 I HA 0.310 4.480 4.170 0.000 0.000 0.295 250 I C -2.449 173.709 176.117 0.067 0.000 1.114 250 I CA -2.742 58.542 61.300 -0.027 0.000 1.038 250 I CB 2.638 40.600 38.000 -0.063 0.000 1.238 250 I HN 0.416 nan 8.210 nan 0.000 0.420 251 P HA 0.095 nan 4.420 nan 0.000 0.271 251 P C -0.873 176.487 177.300 0.101 0.000 1.233 251 P CA 0.023 63.260 63.100 0.229 0.000 0.764 251 P CB 0.154 31.906 31.700 0.086 0.000 0.825 252 N N 1.346 119.952 118.700 -0.156 0.000 2.666 252 N HA -0.144 4.596 4.740 0.000 0.000 0.274 252 N C -2.217 173.232 175.510 -0.101 0.000 1.043 252 N CA 0.460 53.093 53.050 -0.695 0.000 0.782 252 N CB -1.002 37.133 38.487 -0.586 0.000 0.912 252 N HN 0.388 nan 8.380 nan 0.000 0.556 253 P HA 0.172 nan 4.420 nan 0.000 0.281 253 P C 0.779 178.248 177.300 0.282 0.000 1.252 253 P CA -0.021 63.156 63.100 0.128 0.000 0.778 253 P CB 1.071 32.797 31.700 0.044 0.000 0.895 254 G N 3.610 112.514 108.800 0.175 0.000 3.380 254 G HA2 0.055 4.016 3.960 0.000 0.000 0.188 254 G HA3 0.055 4.016 3.960 0.000 0.000 0.188 254 G C 0.158 175.122 174.900 0.106 0.000 1.892 254 G CA -0.018 45.134 45.100 0.087 0.000 0.912 254 G HN 0.470 nan 8.290 nan 0.000 0.609 255 N N 0.363 119.129 118.700 0.109 0.000 2.529 255 N HA 0.285 5.025 4.740 0.000 0.000 0.278 255 N C -0.659 174.948 175.510 0.163 0.000 1.146 255 N CA -0.098 53.040 53.050 0.147 0.000 0.980 255 N CB 0.794 39.355 38.487 0.124 0.000 1.124 255 N HN 0.158 nan 8.380 nan 0.000 0.458 256 I N 2.982 123.668 120.570 0.193 0.000 2.362 256 I HA 0.264 4.434 4.170 0.000 0.000 0.289 256 I C -0.020 176.232 176.117 0.225 0.000 0.994 256 I CA -0.726 60.725 61.300 0.251 0.000 1.158 256 I CB 1.193 39.367 38.000 0.291 0.000 1.315 256 I HN 0.056 nan 8.210 nan 0.000 0.451 257 K N 6.694 127.232 120.400 0.231 0.000 2.450 257 K HA 0.408 4.728 4.320 0.000 0.000 0.257 257 K C -0.452 176.210 176.600 0.102 0.000 0.953 257 K CA -0.780 55.611 56.287 0.174 0.000 0.844 257 K CB 2.382 34.986 32.500 0.173 0.000 1.103 257 K HN 0.579 nan 8.250 nan 0.000 0.429 258 R N 2.438 122.914 120.500 -0.039 0.000 2.679 258 R HA 0.004 4.344 4.340 0.000 0.000 0.268 258 R C 0.242 176.437 176.300 -0.175 0.000 1.044 258 R CA 0.224 56.113 56.100 -0.352 0.000 1.105 258 R CB 0.456 30.473 30.300 -0.472 0.000 0.989 258 R HN 0.755 nan 8.270 nan 0.000 0.447 259 N N 2.094 120.664 118.700 -0.217 0.000 2.525 259 N HA 0.195 4.935 4.740 0.000 0.000 0.288 259 N C 0.344 175.798 175.510 -0.093 0.000 1.242 259 N CA -0.114 52.911 53.050 -0.042 0.000 0.905 259 N CB 0.808 39.353 38.487 0.096 0.000 1.258 259 N HN 0.495 nan 8.380 nan 0.000 0.551 260 A N -0.073 122.733 122.820 -0.023 0.000 1.958 260 A HA -0.226 4.094 4.320 0.000 0.000 0.221 260 A C 1.213 178.742 177.584 -0.093 0.000 1.178 260 A CA 1.995 54.006 52.037 -0.044 0.000 0.642 260 A CB -0.880 18.109 19.000 -0.018 0.000 0.816 260 A HN 0.742 nan 8.150 nan 0.000 0.453 261 D N -1.471 118.875 120.400 -0.090 0.000 2.378 261 D HA 0.207 4.847 4.640 0.000 0.000 0.227 261 D C 1.476 177.522 176.300 -0.424 0.000 1.012 261 D CA 1.200 55.094 54.000 -0.175 0.000 0.905 261 D CB -0.153 40.639 40.800 -0.013 0.000 0.895 261 D HN 0.680 nan 8.370 nan 0.000 0.532 262 G N 0.199 108.756 108.800 -0.404 0.000 2.179 262 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 262 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 262 G C 0.274 174.729 174.900 -0.742 0.000 0.977 262 G CA 0.322 45.110 45.100 -0.521 0.000 0.641 262 G HN 0.466 nan 8.290 nan 0.000 0.533 263 H N -1.281 117.508 119.070 -0.469 0.000 2.437 263 H HA 0.724 5.280 4.556 0.000 0.000 0.338 263 H C -0.316 174.487 175.328 -0.874 0.000 1.495 263 H CA -0.168 55.581 56.048 -0.497 0.000 1.453 263 H CB 0.636 30.218 29.762 -0.300 0.000 1.707 263 H HN 0.143 nan 8.280 nan 0.000 0.655 264 F N -0.285 119.383 119.950 -0.471 0.000 2.539 264 F HA 0.216 4.743 4.527 0.000 0.000 0.318 264 F C -1.160 174.252 175.800 -0.646 0.000 1.135 264 F CA -0.731 56.899 58.000 -0.617 0.000 0.915 264 F CB 1.197 39.549 39.000 -1.080 0.000 1.176 264 F HN 0.325 nan 8.300 nan 0.000 0.440 265 W N 4.150 125.424 121.300 -0.043 0.000 2.376 265 W HA 0.707 5.367 4.660 0.000 0.000 0.312 265 W C -0.849 175.758 176.519 0.147 0.000 1.060 265 W CA -0.973 56.401 57.345 0.047 0.000 1.221 265 W CB 1.813 31.288 29.460 0.026 0.000 1.281 265 W HN 0.334 nan 8.180 nan 0.000 0.456 266 V N 4.124 124.350 119.914 0.519 0.000 2.960 266 V HA 0.671 4.791 4.120 0.000 0.000 0.315 266 V C -0.349 175.925 176.094 0.299 0.000 1.087 266 V CA -0.832 61.706 62.300 0.397 0.000 0.982 266 V CB 2.170 34.262 31.823 0.448 0.000 1.039 266 V HN 0.433 nan 8.190 nan 0.000 0.437 267 S N 3.391 119.129 115.700 0.063 0.000 2.457 267 S HA 0.554 5.024 4.470 0.000 0.000 0.289 267 S C -0.271 174.334 174.600 0.009 0.000 1.163 267 S CA -0.279 57.768 58.200 -0.255 0.000 1.078 267 S CB 1.252 63.844 63.200 -1.013 0.000 0.987 267 S HN 1.092 nan 8.310 nan 0.000 0.482 268 S N 2.854 118.710 115.700 0.261 0.000 2.520 268 S HA 0.438 4.908 4.470 0.000 0.000 0.324 268 S C -0.431 174.379 174.600 0.349 0.000 1.069 268 S CA -0.691 57.669 58.200 0.266 0.000 1.121 268 S CB 0.160 63.503 63.200 0.238 0.000 0.971 268 S HN 0.709 nan 8.310 nan 0.000 0.463 269 S N 4.250 120.135 115.700 0.309 0.000 3.158 269 S HA 0.178 4.648 4.470 0.000 0.000 0.215 269 S C -0.017 174.675 174.600 0.152 0.000 1.359 269 S CA -0.529 57.851 58.200 0.301 0.000 0.974 269 S CB 0.093 63.560 63.200 0.444 0.000 1.336 269 S HN 0.845 nan 8.310 nan 0.000 0.488 270 E N 2.397 122.663 120.200 0.109 0.000 2.351 270 E HA -0.020 4.330 4.350 0.000 0.000 0.266 270 E C -0.428 176.184 176.600 0.020 0.000 1.031 270 E CA 0.141 56.578 56.400 0.062 0.000 0.911 270 E CB 0.444 30.174 29.700 0.050 0.000 0.986 270 E HN 0.475 nan 8.360 nan 0.000 0.446 271 E N 5.326 125.546 120.200 0.035 0.000 2.001 271 E HA 0.069 4.419 4.350 0.000 0.000 0.279 271 E C 0.744 177.358 176.600 0.024 0.000 1.045 271 E CA -0.199 56.219 56.400 0.032 0.000 0.833 271 E CB 0.768 30.518 29.700 0.084 0.000 1.077 271 E HN 0.621 nan 8.360 nan 0.000 0.397 272 L N 1.929 123.159 121.223 0.011 0.000 2.141 272 L HA -0.126 4.214 4.340 0.000 0.000 0.209 272 L C 1.032 177.911 176.870 0.013 0.000 1.094 272 L CA 0.924 55.768 54.840 0.007 0.000 0.763 272 L CB -0.053 42.010 42.059 0.005 0.000 0.908 272 L HN 0.414 nan 8.230 nan 0.000 0.437 273 D N -0.377 120.039 120.400 0.026 0.000 2.388 273 D HA 0.159 4.799 4.640 0.000 0.000 0.221 273 D C 1.519 177.844 176.300 0.041 0.000 1.133 273 D CA 0.841 54.861 54.000 0.033 0.000 0.831 273 D CB 1.045 41.870 40.800 0.042 0.000 0.962 273 D HN 0.375 nan 8.370 nan 0.000 0.502 274 G N 1.928 110.752 108.800 0.040 0.000 2.304 274 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 274 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 274 G C 0.413 175.348 174.900 0.058 0.000 1.014 274 G CA 0.447 45.575 45.100 0.047 0.000 0.619 274 G HN 0.495 nan 8.290 nan 0.000 0.525 275 N N -0.388 118.351 118.700 0.064 0.000 2.629 275 N HA 0.512 5.252 4.740 0.000 0.000 0.279 275 N C 1.455 177.001 175.510 0.060 0.000 1.344 275 N CA -0.543 52.541 53.050 0.057 0.000 0.789 275 N CB 0.741 39.264 38.487 0.061 0.000 1.508 275 N HN 0.453 nan 8.380 nan 0.000 0.516 276 M N -0.254 119.322 119.600 -0.039 0.000 2.492 276 M HA 0.037 4.517 4.480 0.000 0.000 0.262 276 M C -0.199 176.060 176.300 -0.069 0.000 1.090 276 M CA 1.134 56.409 55.300 -0.042 0.000 1.110 276 M CB -0.362 32.093 32.600 -0.242 0.000 1.407 276 M HN 0.431 nan 8.290 nan 0.000 0.470 277 H N 0.202 119.358 119.070 0.144 0.000 2.551 277 H HA 0.396 4.952 4.556 0.000 0.000 0.271 277 H C 1.292 176.671 175.328 0.085 0.000 0.984 277 H CA 0.486 56.599 56.048 0.108 0.000 1.164 277 H CB -0.224 29.584 29.762 0.077 0.000 1.437 277 H HN 0.475 nan 8.280 nan 0.000 0.550 278 G N 0.948 109.839 108.800 0.150 0.000 2.494 278 G HA2 0.262 4.222 3.960 0.000 0.000 0.270 278 G HA3 0.262 4.222 3.960 0.000 0.000 0.270 278 G C 0.108 175.047 174.900 0.065 0.000 1.423 278 G CA -0.702 44.457 45.100 0.098 0.000 1.055 278 G HN 0.140 nan 8.290 nan 0.000 0.536 279 R N -1.743 118.779 120.500 0.036 0.000 2.539 279 R HA 0.470 4.810 4.340 0.000 0.000 0.275 279 R C -0.875 175.409 176.300 -0.026 0.000 1.077 279 R CA -0.199 55.905 56.100 0.008 0.000 1.097 279 R CB 1.369 31.674 30.300 0.009 0.000 1.018 279 R HN 0.165 nan 8.270 nan 0.000 0.483 280 V N 1.986 121.864 119.914 -0.060 0.000 2.577 280 V HA 0.146 4.266 4.120 0.000 0.000 0.303 280 V C -1.000 175.064 176.094 -0.051 0.000 1.042 280 V CA -0.779 61.451 62.300 -0.116 0.000 0.872 280 V CB 1.994 33.626 31.823 -0.319 0.000 0.998 280 V HN 0.656 nan 8.190 nan 0.000 0.423 281 D N 6.241 126.632 120.400 -0.014 0.000 2.454 281 D HA 0.421 5.061 4.640 0.000 0.000 0.225 281 D C -2.539 173.799 176.300 0.064 0.000 1.081 281 D CA -1.740 52.272 54.000 0.021 0.000 0.864 281 D CB 1.978 42.794 40.800 0.027 0.000 1.040 281 D HN 0.275 nan 8.370 nan 0.000 0.517 282 P HA 0.264 nan 4.420 nan 0.000 0.286 282 P C -1.017 176.310 177.300 0.046 0.000 1.321 282 P CA -0.504 62.640 63.100 0.073 0.000 0.790 282 P CB 0.744 32.392 31.700 -0.087 0.000 0.897 283 K N 2.129 122.672 120.400 0.238 0.000 2.443 283 K HA 0.565 4.886 4.320 0.000 0.000 0.252 283 K C 0.273 177.143 176.600 0.450 0.000 0.933 283 K CA -0.769 55.653 56.287 0.225 0.000 0.792 283 K CB 2.392 35.010 32.500 0.197 0.000 1.185 283 K HN 0.410 nan 8.250 nan 0.000 0.425 284 G N 3.185 112.223 108.800 0.396 0.000 2.355 284 G HA2 0.468 4.428 3.960 0.000 0.000 0.276 284 G HA3 0.468 4.428 3.960 0.000 0.000 0.276 284 G C -0.367 174.909 174.900 0.627 0.000 1.198 284 G CA -0.338 45.099 45.100 0.561 0.000 0.876 284 G HN 0.483 nan 8.290 nan 0.000 0.478 285 I N 1.367 122.313 120.570 0.626 0.000 2.465 285 I HA 0.355 4.525 4.170 0.000 0.000 0.291 285 I C -0.013 176.217 176.117 0.188 0.000 1.014 285 I CA -0.831 60.709 61.300 0.401 0.000 1.093 285 I CB 2.525 40.699 38.000 0.291 0.000 1.267 285 I HN 0.353 nan 8.210 nan 0.000 0.431 286 K N 7.207 127.400 120.400 -0.346 0.000 2.235 286 K HA 0.600 4.920 4.320 0.000 0.000 0.266 286 K C -1.343 175.116 176.600 -0.235 0.000 0.980 286 K CA -0.391 55.414 56.287 -0.803 0.000 0.849 286 K CB 0.991 32.553 32.500 -1.563 0.000 1.098 286 K HN 0.495 nan 8.250 nan 0.000 0.445 287 F N 1.111 120.953 119.950 -0.179 0.000 2.631 287 F HA 0.546 5.073 4.527 0.000 0.000 0.328 287 F C -0.615 175.251 175.800 0.110 0.000 1.067 287 F CA -1.185 56.781 58.000 -0.057 0.000 0.969 287 F CB 0.851 39.832 39.000 -0.032 0.000 1.332 287 F HN 0.466 nan 8.300 nan 0.000 0.490 288 D N -0.307 120.237 120.400 0.239 0.000 2.442 288 D HA 0.145 4.785 4.640 0.000 0.000 0.254 288 D C 0.520 176.943 176.300 0.204 0.000 1.069 288 D CA -0.317 53.869 54.000 0.309 0.000 1.017 288 D CB 1.281 42.242 40.800 0.269 0.000 1.172 288 D HN 0.900 nan 8.370 nan 0.000 0.561 289 E N -0.455 119.786 120.200 0.068 0.000 2.333 289 E HA -0.198 4.152 4.350 0.000 0.000 0.200 289 E C 0.514 176.879 176.600 -0.392 0.000 1.010 289 E CA 1.093 57.362 56.400 -0.218 0.000 0.841 289 E CB -0.580 28.992 29.700 -0.213 0.000 0.757 289 E HN 0.336 nan 8.360 nan 0.000 0.508 290 F N 0.648 120.652 119.950 0.090 0.000 2.645 290 F HA 0.395 4.922 4.527 0.000 0.000 0.300 290 F C 1.477 177.289 175.800 0.021 0.000 1.115 290 F CA -0.100 57.923 58.000 0.039 0.000 1.355 290 F CB 0.555 39.593 39.000 0.064 0.000 1.026 290 F HN 0.125 nan 8.300 nan 0.000 0.536 291 G N 1.053 109.942 108.800 0.149 0.000 2.221 291 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 291 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 291 G C -0.244 174.714 174.900 0.096 0.000 1.041 291 G CA -0.139 45.001 45.100 0.068 0.000 0.807 291 G HN 0.493 nan 8.290 nan 0.000 0.502 292 N N -0.530 118.274 118.700 0.174 0.000 2.438 292 N HA 0.601 5.341 4.740 0.000 0.000 0.282 292 N C 0.209 175.801 175.510 0.137 0.000 1.037 292 N CA -0.837 52.290 53.050 0.128 0.000 0.942 292 N CB 1.319 39.884 38.487 0.131 0.000 1.136 292 N HN 0.167 nan 8.380 nan 0.000 0.481 293 I N 2.049 122.672 120.570 0.089 0.000 2.692 293 I HA -0.060 4.110 4.170 0.000 0.000 0.284 293 I C 0.999 177.133 176.117 0.029 0.000 1.159 293 I CA 0.489 61.839 61.300 0.083 0.000 1.423 293 I CB 0.521 38.556 38.000 0.058 0.000 1.380 293 I HN 0.601 nan 8.210 nan 0.000 0.580 294 L N 3.720 124.926 121.223 -0.027 0.000 2.730 294 L HA 0.411 4.752 4.340 0.000 0.000 0.236 294 L C 0.410 177.246 176.870 -0.057 0.000 1.061 294 L CA 0.175 54.965 54.840 -0.083 0.000 0.898 294 L CB 0.250 42.175 42.059 -0.223 0.000 1.270 294 L HN 0.566 nan 8.230 nan 0.000 0.500 295 E N -0.426 119.737 120.200 -0.062 0.000 2.392 295 E HA 0.535 4.885 4.350 0.000 0.000 0.279 295 E C -1.688 174.981 176.600 0.115 0.000 0.964 295 E CA -0.395 56.030 56.400 0.042 0.000 0.777 295 E CB 3.796 33.556 29.700 0.101 0.000 1.249 295 E HN -0.300 nan 8.360 nan 0.000 0.449 296 V N 3.293 123.314 119.914 0.179 0.000 2.569 296 V HA 0.445 4.565 4.120 0.000 0.000 0.301 296 V C -0.870 175.353 176.094 0.214 0.000 1.044 296 V CA -0.503 61.922 62.300 0.208 0.000 0.874 296 V CB 1.622 33.528 31.823 0.139 0.000 1.002 296 V HN 0.522 nan 8.190 nan 0.000 0.424 297 I N 7.432 128.149 120.570 0.244 0.000 2.411 297 I HA 0.378 4.548 4.170 0.000 0.000 0.284 297 I C -2.345 173.821 176.117 0.082 0.000 1.012 297 I CA -1.960 59.431 61.300 0.152 0.000 1.119 297 I CB 2.483 40.561 38.000 0.130 0.000 1.261 297 I HN 0.398 nan 8.210 nan 0.000 0.448 298 P HA 0.118 nan 4.420 nan 0.000 0.267 298 P C -0.423 176.856 177.300 -0.036 0.000 1.205 298 P CA -0.032 63.077 63.100 0.016 0.000 0.765 298 P CB 0.806 32.520 31.700 0.023 0.000 0.828 299 L N 5.530 126.692 121.223 -0.102 0.000 2.439 299 L HA 0.245 4.585 4.340 0.000 0.000 0.269 299 L C -1.267 175.586 176.870 -0.029 0.000 1.179 299 L CA -1.588 53.171 54.840 -0.135 0.000 0.828 299 L CB 0.077 41.966 42.059 -0.282 0.000 1.106 299 L HN 0.294 nan 8.230 nan 0.000 0.467 300 P HA 0.333 nan 4.420 nan 0.000 0.282 300 P C -2.734 174.579 177.300 0.022 0.000 1.287 300 P CA -1.870 61.242 63.100 0.020 0.000 0.792 300 P CB -0.053 31.657 31.700 0.016 0.000 1.163 301 P HA 0.114 nan 4.420 nan 0.000 0.269 301 P C -1.969 175.176 177.300 -0.258 0.000 1.209 301 P CA -1.166 61.855 63.100 -0.133 0.000 0.776 301 P CB -0.552 31.087 31.700 -0.100 0.000 0.876 302 P HA 0.167 nan 4.420 nan 0.000 0.258 302 P C 0.313 177.223 177.300 -0.650 0.000 1.416 302 P CA 0.133 62.851 63.100 -0.637 0.000 0.927 302 P CB -0.221 30.945 31.700 -0.890 0.000 1.444 303 F N 0.343 120.209 119.950 -0.140 0.000 2.754 303 F HA 0.321 4.848 4.527 0.000 0.000 0.297 303 F C 1.614 177.374 175.800 -0.065 0.000 1.122 303 F CA -0.482 57.468 58.000 -0.084 0.000 1.400 303 F CB -0.978 37.922 39.000 -0.166 0.000 1.117 303 F HN -0.119 nan 8.300 nan 0.000 0.587 304 A N 0.650 123.499 122.820 0.049 0.000 2.587 304 A HA 0.330 4.650 4.320 0.000 0.000 0.235 304 A C 1.788 179.387 177.584 0.025 0.000 1.044 304 A CA 0.832 52.881 52.037 0.021 0.000 0.754 304 A CB -0.845 18.154 19.000 -0.002 0.000 0.968 304 A HN 0.995 nan 8.150 nan 0.000 0.509 305 G N 1.484 110.291 108.800 0.011 0.000 2.196 305 G HA2 -0.277 3.684 3.960 0.000 0.000 0.268 305 G HA3 -0.277 3.684 3.960 0.000 0.000 0.268 305 G C 0.136 175.025 174.900 -0.020 0.000 0.975 305 G CA 1.170 46.267 45.100 -0.004 0.000 0.648 305 G HN 0.963 nan 8.290 nan 0.000 0.538 306 E N -0.215 119.998 120.200 0.022 0.000 2.222 306 E HA 0.573 4.923 4.350 0.000 0.000 0.272 306 E C 0.216 176.869 176.600 0.089 0.000 0.982 306 E CA -0.878 55.536 56.400 0.023 0.000 0.842 306 E CB 0.629 30.398 29.700 0.116 0.000 1.144 306 E HN 0.530 nan 8.360 nan 0.000 0.397 307 H N 1.265 120.393 119.070 0.097 0.000 2.771 307 H HA 0.231 4.787 4.556 0.000 0.000 0.364 307 H C -0.448 175.175 175.328 0.493 0.000 1.133 307 H CA 0.379 56.600 56.048 0.287 0.000 1.423 307 H CB 0.244 30.151 29.762 0.241 0.000 1.425 307 H HN 0.387 nan 8.280 nan 0.000 0.606 308 F N -0.861 119.303 119.950 0.356 0.000 2.629 308 F HA 0.474 5.001 4.527 0.000 0.000 0.316 308 F C 0.174 176.141 175.800 0.277 0.000 1.081 308 F CA -0.957 57.234 58.000 0.318 0.000 0.954 308 F CB 1.681 40.797 39.000 0.194 0.000 1.337 308 F HN 0.290 nan 8.300 nan 0.000 0.474 309 E N 0.428 120.684 120.200 0.093 0.000 2.132 309 E HA 0.050 4.400 4.350 0.000 0.000 0.193 309 E C -0.419 176.076 176.600 -0.176 0.000 0.951 309 E CA 0.643 57.049 56.400 0.011 0.000 0.843 309 E CB 0.166 29.960 29.700 0.157 0.000 0.807 309 E HN 0.768 nan 8.360 nan 0.000 0.467 310 Q N -0.178 119.533 119.800 -0.147 0.000 2.472 310 Q HA 0.562 4.902 4.340 0.000 0.000 0.281 310 Q C -1.446 174.621 176.000 0.110 0.000 0.997 310 Q CA -0.673 55.086 55.803 -0.074 0.000 0.828 310 Q CB 1.857 30.636 28.738 0.068 0.000 1.443 310 Q HN 0.103 nan 8.270 nan 0.000 0.390 311 I N 1.280 121.924 120.570 0.124 0.000 2.466 311 I HA 0.487 4.657 4.170 0.000 0.000 0.289 311 I C -1.735 174.384 176.117 0.004 0.000 1.026 311 I CA -0.374 60.976 61.300 0.082 0.000 1.078 311 I CB 1.969 39.990 38.000 0.036 0.000 1.249 311 I HN 0.848 nan 8.210 nan 0.000 0.429 312 Q N 6.690 126.469 119.800 -0.035 0.000 2.285 312 Q HA 0.332 4.672 4.340 0.000 0.000 0.269 312 Q C -1.545 174.453 176.000 -0.003 0.000 1.030 312 Q CA -0.697 55.132 55.803 0.042 0.000 0.788 312 Q CB 1.990 30.828 28.738 0.167 0.000 1.266 312 Q HN 0.753 nan 8.270 nan 0.000 0.438 313 E N 2.980 123.177 120.200 -0.006 0.000 2.200 313 E HA 0.221 4.571 4.350 0.000 0.000 0.283 313 E C -1.637 175.043 176.600 0.133 0.000 1.015 313 E CA -0.362 56.023 56.400 -0.026 0.000 0.819 313 E CB 0.797 30.512 29.700 0.023 0.000 1.081 313 E HN 0.601 nan 8.360 nan 0.000 0.397 314 H N 3.603 122.657 119.070 -0.027 0.000 2.856 314 H HA 0.150 4.706 4.556 0.000 0.000 0.355 314 H C -1.004 174.236 175.328 -0.147 0.000 1.079 314 H CA -0.512 55.422 56.048 -0.190 0.000 1.240 314 H CB 0.964 30.358 29.762 -0.613 0.000 1.701 314 H HN 0.563 nan 8.280 nan 0.000 0.527 315 D N 4.150 124.181 120.400 -0.615 0.000 2.706 315 D HA -0.179 4.461 4.640 0.000 0.000 0.230 315 D C 0.957 177.145 176.300 -0.187 0.000 1.184 315 D CA 1.946 55.670 54.000 -0.459 0.000 0.628 315 D CB -1.164 39.241 40.800 -0.657 0.000 1.019 315 D HN 1.158 nan 8.370 nan 0.000 0.415 316 G N -0.739 108.025 108.800 -0.059 0.000 2.225 316 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 316 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 316 G C 0.275 175.195 174.900 0.033 0.000 1.024 316 G CA 0.706 45.843 45.100 0.061 0.000 0.784 316 G HN 0.515 nan 8.290 nan 0.000 0.507 317 L N -0.988 120.206 121.223 -0.047 0.000 2.370 317 L HA 0.692 5.032 4.340 0.000 0.000 0.266 317 L C 0.283 177.012 176.870 -0.234 0.000 1.002 317 L CA -1.169 53.574 54.840 -0.162 0.000 0.818 317 L CB 2.098 43.993 42.059 -0.272 0.000 1.325 317 L HN -0.027 nan 8.230 nan 0.000 0.418 318 L N 2.336 123.336 121.223 -0.371 0.000 2.276 318 L HA 0.425 4.765 4.340 0.000 0.000 0.286 318 L C -1.091 175.494 176.870 -0.475 0.000 1.024 318 L CA -0.450 54.127 54.840 -0.439 0.000 0.826 318 L CB 0.866 42.584 42.059 -0.567 0.000 1.211 318 L HN 0.416 nan 8.230 nan 0.000 0.422 319 Y N 3.969 124.039 120.300 -0.384 0.000 2.316 319 Y HA 0.339 4.889 4.550 0.000 0.000 0.331 319 Y C 0.336 176.042 175.900 -0.324 0.000 1.083 319 Y CA -0.593 57.199 58.100 -0.514 0.000 1.206 319 Y CB 1.112 39.066 38.460 -0.843 0.000 1.195 319 Y HN 0.288 nan 8.280 nan 0.000 0.497 320 I N 3.345 123.825 120.570 -0.150 0.000 2.362 320 I HA 0.341 4.511 4.170 0.000 0.000 0.289 320 I C 0.509 176.787 176.117 0.270 0.000 0.994 320 I CA -0.779 60.494 61.300 -0.045 0.000 1.158 320 I CB 1.002 38.661 38.000 -0.568 0.000 1.315 320 I HN 0.718 nan 8.210 nan 0.000 0.451 321 G N 3.720 112.766 108.800 0.409 0.000 2.335 321 G HA2 0.506 4.466 3.960 0.000 0.000 0.314 321 G HA3 0.506 4.466 3.960 0.000 0.000 0.314 321 G C -0.382 174.673 174.900 0.259 0.000 1.129 321 G CA -0.205 45.078 45.100 0.306 0.000 0.912 321 G HN 0.567 nan 8.290 nan 0.000 0.443 322 T N 1.532 116.251 114.554 0.273 0.000 2.930 322 T HA 0.440 4.790 4.350 0.000 0.000 0.290 322 T C 0.902 175.739 174.700 0.229 0.000 1.052 322 T CA -0.701 61.633 62.100 0.389 0.000 1.017 322 T CB 1.268 70.498 68.868 0.602 0.000 1.137 322 T HN 0.217 nan 8.240 nan 0.000 0.511 323 L N 2.203 123.549 121.223 0.206 0.000 2.628 323 L HA 0.371 4.711 4.340 0.000 0.000 0.229 323 L C 0.065 176.643 176.870 -0.487 0.000 1.137 323 L CA 0.208 54.913 54.840 -0.225 0.000 0.909 323 L CB -0.000 41.781 42.059 -0.462 0.000 1.137 323 L HN 0.601 nan 8.230 nan 0.000 0.470 324 F N -2.055 118.040 119.950 0.240 0.000 2.817 324 F HA 0.318 4.845 4.527 0.000 0.000 0.319 324 F C 0.619 176.307 175.800 -0.186 0.000 1.136 324 F CA -0.430 57.688 58.000 0.197 0.000 1.177 324 F CB 0.317 39.441 39.000 0.207 0.000 1.088 324 F HN -0.014 nan 8.300 nan 0.000 0.520 325 H N -1.597 117.378 119.070 -0.158 0.000 2.985 325 H HA 0.399 4.955 4.556 0.000 0.000 0.360 325 H C 0.609 175.379 175.328 -0.929 0.000 1.221 325 H CA -0.339 55.473 56.048 -0.393 0.000 1.121 325 H CB 1.942 31.649 29.762 -0.091 0.000 1.854 325 H HN -0.015 nan 8.280 nan 0.000 0.551 326 G N 0.445 108.965 108.800 -0.465 0.000 3.181 326 G HA2 0.099 4.059 3.960 0.000 0.000 0.219 326 G HA3 0.099 4.059 3.960 0.000 0.000 0.219 326 G C -0.281 174.557 174.900 -0.104 0.000 1.182 326 G CA 0.086 45.004 45.100 -0.305 0.000 0.791 326 G HN 0.257 nan 8.290 nan 0.000 0.537 327 S N -0.688 115.001 115.700 -0.019 0.000 2.536 327 S HA 0.467 4.937 4.470 0.000 0.000 0.287 327 S C -0.355 174.338 174.600 0.155 0.000 1.101 327 S CA -0.505 57.730 58.200 0.058 0.000 0.950 327 S CB 2.582 65.813 63.200 0.051 0.000 1.056 327 S HN -0.021 nan 8.310 nan 0.000 0.481 328 V N 2.485 122.510 119.914 0.185 0.000 2.508 328 V HA 0.505 4.625 4.120 0.000 0.000 0.281 328 V C 0.902 177.080 176.094 0.140 0.000 1.041 328 V CA -0.089 62.354 62.300 0.239 0.000 1.016 328 V CB 0.778 32.772 31.823 0.285 0.000 0.984 328 V HN 0.967 nan 8.190 nan 0.000 0.478 329 G N 5.195 114.087 108.800 0.152 0.000 2.416 329 G HA2 0.725 4.685 3.960 0.000 0.000 0.324 329 G HA3 0.725 4.685 3.960 0.000 0.000 0.324 329 G C -0.958 173.829 174.900 -0.188 0.000 1.194 329 G CA -0.501 44.664 45.100 0.110 0.000 0.922 329 G HN 0.607 nan 8.290 nan 0.000 0.467 330 I N 1.795 122.210 120.570 -0.258 0.000 2.465 330 I HA 0.363 4.533 4.170 0.000 0.000 0.291 330 I C -0.451 175.483 176.117 -0.304 0.000 1.014 330 I CA -0.683 60.332 61.300 -0.475 0.000 1.093 330 I CB 2.321 39.970 38.000 -0.586 0.000 1.267 330 I HN 0.115 nan 8.210 nan 0.000 0.431 331 L N 6.155 127.188 121.223 -0.316 0.000 2.317 331 L HA 0.497 4.837 4.340 0.000 0.000 0.281 331 L C -0.431 176.340 176.870 -0.164 0.000 1.024 331 L CA -1.080 53.641 54.840 -0.199 0.000 0.810 331 L CB 1.890 43.834 42.059 -0.192 0.000 1.240 331 L HN 0.248 nan 8.230 nan 0.000 0.427 332 V N 3.759 123.619 119.914 -0.090 0.000 2.405 332 V HA 0.072 4.192 4.120 0.000 0.000 0.264 332 V C 0.141 176.262 176.094 0.046 0.000 1.048 332 V CA -0.085 62.190 62.300 -0.041 0.000 0.966 332 V CB 0.194 31.994 31.823 -0.040 0.000 1.015 332 V HN 0.515 nan 8.190 nan 0.000 0.477 333 Y N 0.000 120.244 120.300 -0.093 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 333 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758