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 2zoa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLAHISDTH FRSRGEKLYG FIDVNAANAD VVSQLNALRE RPDAVVVSGD DATA SEQUENCE IVNCGRPEEY QVARQILGSL NYPLYLIPGN HDDKALFLEY LQPLCPQLGS DATA SEQUENCE DANNMRCAVD DFATRLLFID SSRAGTSKGW LTDETISWLE AQLFEGGDKP DATA SEQUENCE ATIFMHHPPL PLGNAQMDPI ACENGHRLLA LVERFPSLTR IFCGHNHSLT DATA SEQUENCE MTQYRQALIS TLPGTVHQVP YCHADTDPYY DLSPASCLMH RQVGEQWVSY DATA SEQUENCE QHSLAHYAGP WLYDENISCP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.079 176.300 -0.369 0.000 1.140 1 M CA 0.000 55.046 55.300 -0.423 0.000 0.988 1 M CB 0.000 32.174 32.600 -0.710 0.000 1.302 2 L N 5.811 126.836 121.223 -0.330 0.000 2.376 2 L HA 0.758 5.096 4.340 -0.003 0.000 0.275 2 L C -2.210 174.495 176.870 -0.276 0.000 0.987 2 L CA -0.362 54.321 54.840 -0.261 0.000 0.828 2 L CB 1.766 43.742 42.059 -0.138 0.000 1.249 2 L HN 0.694 nan 8.230 nan 0.000 0.409 3 L N 4.545 125.607 121.223 -0.267 0.000 2.346 3 L HA 0.833 5.171 4.340 -0.003 0.000 0.276 3 L C -0.040 176.726 176.870 -0.173 0.000 1.006 3 L CA -0.640 54.100 54.840 -0.167 0.000 0.817 3 L CB 1.643 43.678 42.059 -0.039 0.000 1.272 3 L HN 0.758 nan 8.230 nan 0.000 0.421 4 A N 2.059 124.764 122.820 -0.192 0.000 2.274 4 A HA 0.570 4.888 4.320 -0.003 0.000 0.309 4 A C -1.054 176.514 177.584 -0.027 0.000 1.226 4 A CA -0.217 51.701 52.037 -0.198 0.000 0.853 4 A CB 0.031 18.856 19.000 -0.292 0.000 1.146 4 A HN 0.721 nan 8.150 nan 0.000 0.518 5 H N 3.135 122.123 119.070 -0.136 0.000 2.800 5 H HA 0.592 5.146 4.556 -0.003 0.000 0.322 5 H C -0.710 174.602 175.328 -0.026 0.000 0.979 5 H CA -1.136 54.905 56.048 -0.012 0.000 1.277 5 H CB 0.478 30.327 29.762 0.145 0.000 1.484 5 H HN 0.688 nan 8.280 nan 0.000 0.512 6 I N 1.919 122.588 120.570 0.165 0.000 3.023 6 I HA 0.838 5.006 4.170 -0.003 0.000 0.312 6 I C -0.665 175.490 176.117 0.062 0.000 1.056 6 I CA -0.922 60.385 61.300 0.012 0.000 1.033 6 I CB 2.265 40.273 38.000 0.014 0.000 1.233 6 I HN 0.616 nan 8.210 nan 0.000 0.462 7 S N 0.209 115.894 115.700 -0.025 0.000 2.643 7 S HA 0.354 4.822 4.470 -0.003 0.000 0.270 7 S C -0.978 173.577 174.600 -0.075 0.000 1.166 7 S CA -0.657 57.554 58.200 0.020 0.000 0.815 7 S CB 1.561 64.813 63.200 0.087 0.000 1.139 7 S HN 0.910 nan 8.310 nan 0.000 0.472 8 D N 0.758 121.136 120.400 -0.038 0.000 2.705 8 D HA -0.142 4.496 4.640 -0.003 0.000 0.240 8 D C 1.164 177.440 176.300 -0.041 0.000 1.137 8 D CA 1.243 55.199 54.000 -0.074 0.000 0.677 8 D CB -1.525 39.048 40.800 -0.379 0.000 1.049 8 D HN 0.887 nan 8.370 nan 0.000 0.427 9 T N -3.482 110.987 114.554 -0.140 0.000 2.867 9 T HA -0.223 4.125 4.350 -0.003 0.000 0.268 9 T C 1.062 175.561 174.700 -0.335 0.000 1.057 9 T CA 1.259 63.161 62.100 -0.330 0.000 1.136 9 T CB -0.100 68.451 68.868 -0.529 0.000 0.874 9 T HN 0.559 nan 8.240 nan 0.000 0.466 10 H N 0.601 119.520 119.070 -0.251 0.000 2.741 10 H HA -0.124 4.430 4.556 -0.003 0.000 0.305 10 H C -0.550 174.644 175.328 -0.223 0.000 1.169 10 H CA 0.592 56.525 56.048 -0.192 0.000 1.144 10 H CB -2.337 27.355 29.762 -0.117 0.000 1.397 10 H HN 0.509 nan 8.280 nan 0.000 0.409 11 F N 0.767 120.663 119.950 -0.090 0.000 2.642 11 F HA -0.075 4.451 4.527 -0.003 0.000 0.371 11 F C 1.705 177.418 175.800 -0.144 0.000 1.120 11 F CA 0.960 58.888 58.000 -0.120 0.000 1.331 11 F CB 0.440 39.349 39.000 -0.151 0.000 1.044 11 F HN 0.006 nan 8.300 nan 0.000 0.594 12 R N 1.041 121.593 120.500 0.087 0.000 2.893 12 R HA 0.462 4.800 4.340 -0.003 0.000 0.245 12 R C -0.303 175.991 176.300 -0.012 0.000 1.192 12 R CA -0.789 55.307 56.100 -0.007 0.000 1.077 12 R CB 1.561 31.827 30.300 -0.056 0.000 1.253 12 R HN 0.696 nan 8.270 nan 0.000 0.505 13 S N 0.624 116.303 115.700 -0.035 0.000 2.608 13 S HA 0.241 4.709 4.470 -0.003 0.000 0.261 13 S C 0.114 174.699 174.600 -0.026 0.000 1.314 13 S CA -0.782 57.393 58.200 -0.042 0.000 0.992 13 S CB 0.432 63.610 63.200 -0.038 0.000 0.935 13 S HN 0.377 nan 8.310 nan 0.000 0.564 14 R N 0.634 121.116 120.500 -0.031 0.000 2.480 14 R HA 0.371 4.709 4.340 -0.003 0.000 0.303 14 R C 1.270 177.564 176.300 -0.010 0.000 0.985 14 R CA 0.527 56.615 56.100 -0.020 0.000 1.051 14 R CB -0.886 29.401 30.300 -0.023 0.000 0.935 14 R HN 1.192 nan 8.270 nan 0.000 0.410 15 G N 1.483 110.281 108.800 -0.004 0.000 2.143 15 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.249 15 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.249 15 G C -0.192 174.707 174.900 -0.001 0.000 0.981 15 G CA -0.034 45.066 45.100 0.000 0.000 0.665 15 G HN 0.581 nan 8.290 nan 0.000 0.528 16 E N 0.134 120.329 120.200 -0.008 0.000 2.221 16 E HA 0.596 4.944 4.350 -0.003 0.000 0.268 16 E C 0.113 176.692 176.600 -0.036 0.000 0.933 16 E CA -0.555 55.835 56.400 -0.016 0.000 0.809 16 E CB 1.559 31.247 29.700 -0.021 0.000 1.190 16 E HN 0.409 nan 8.360 nan 0.000 0.406 17 K N 0.950 121.319 120.400 -0.051 0.000 2.208 17 K HA 0.422 4.740 4.320 -0.003 0.000 0.247 17 K C 0.041 176.517 176.600 -0.206 0.000 0.953 17 K CA -0.931 55.289 56.287 -0.110 0.000 0.837 17 K CB 1.811 34.268 32.500 -0.070 0.000 1.131 17 K HN 0.290 nan 8.250 nan 0.000 0.431 18 L N 4.253 125.246 121.223 -0.383 0.000 2.534 18 L HA -0.065 4.273 4.340 -0.003 0.000 0.271 18 L C -0.172 176.271 176.870 -0.711 0.000 1.178 18 L CA 0.831 55.251 54.840 -0.700 0.000 0.907 18 L CB -0.461 40.948 42.059 -1.082 0.000 1.164 18 L HN 0.808 nan 8.230 nan 0.000 0.482 19 Y N 2.146 122.302 120.300 -0.240 0.000 4.798 19 Y HA -0.310 4.238 4.550 -0.004 0.000 0.237 19 Y C 1.516 177.457 175.900 0.068 0.000 1.017 19 Y CA 0.212 58.244 58.100 -0.113 0.000 2.010 19 Y CB -1.980 36.368 38.460 -0.186 0.000 1.582 19 Y HN 0.902 nan 8.280 nan 0.000 0.621 20 G N -0.201 108.660 108.800 0.101 0.000 2.179 20 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.260 20 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.260 20 G C 0.200 175.239 174.900 0.232 0.000 0.977 20 G CA 0.645 45.839 45.100 0.158 0.000 0.641 20 G HN 1.071 nan 8.290 nan 0.000 0.533 21 F N -1.769 118.203 119.950 0.036 0.000 2.938 21 F HA 0.548 5.073 4.527 -0.004 0.000 0.370 21 F C 0.309 176.120 175.800 0.018 0.000 0.981 21 F CA -1.124 56.900 58.000 0.040 0.000 1.108 21 F CB 0.332 39.375 39.000 0.073 0.000 1.086 21 F HN 0.072 nan 8.300 nan 0.000 0.569 22 I N 3.396 123.640 120.570 -0.544 0.000 2.297 22 I HA 0.166 4.334 4.170 -0.003 0.000 0.291 22 I C -0.254 175.712 176.117 -0.251 0.000 1.033 22 I CA -0.402 60.655 61.300 -0.404 0.000 1.253 22 I CB 0.621 38.256 38.000 -0.608 0.000 1.396 22 I HN 0.022 nan 8.210 nan 0.000 0.476 23 D N 6.852 127.186 120.400 -0.110 0.000 2.545 23 D HA 0.034 4.672 4.640 -0.003 0.000 0.227 23 D C 1.352 177.604 176.300 -0.079 0.000 1.150 23 D CA -0.083 53.874 54.000 -0.071 0.000 1.046 23 D CB 0.697 41.490 40.800 -0.012 0.000 1.098 23 D HN 0.439 nan 8.370 nan 0.000 0.502 24 V N 1.268 121.101 119.914 -0.136 0.000 2.490 24 V HA -0.205 3.913 4.120 -0.003 0.000 0.250 24 V C 1.781 177.820 176.094 -0.090 0.000 1.061 24 V CA 1.073 63.284 62.300 -0.148 0.000 1.064 24 V CB -0.471 31.221 31.823 -0.219 0.000 0.670 24 V HN 0.230 nan 8.190 nan 0.000 0.461 25 N N 1.703 120.409 118.700 0.010 0.000 2.142 25 N HA 0.004 4.742 4.740 -0.003 0.000 0.186 25 N C 1.962 177.542 175.510 0.116 0.000 1.023 25 N CA 1.995 55.136 53.050 0.152 0.000 0.852 25 N CB -0.649 37.923 38.487 0.142 0.000 0.998 25 N HN 0.615 nan 8.380 nan 0.000 0.424 26 A N 0.966 123.818 122.820 0.054 0.000 1.873 26 A HA 0.118 4.436 4.320 -0.003 0.000 0.215 26 A C 2.346 179.959 177.584 0.048 0.000 1.186 26 A CA 1.778 53.845 52.037 0.050 0.000 0.616 26 A CB -0.899 18.122 19.000 0.035 0.000 0.823 26 A HN 0.291 nan 8.150 nan 0.000 0.442 27 A N 0.369 123.201 122.820 0.020 0.000 1.908 27 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 27 A C 1.879 179.468 177.584 0.008 0.000 1.181 27 A CA 1.923 53.968 52.037 0.013 0.000 0.627 27 A CB -0.873 18.117 19.000 -0.016 0.000 0.818 27 A HN 0.706 nan 8.150 nan 0.000 0.445 28 N N -0.181 118.510 118.700 -0.015 0.000 2.270 28 N HA 0.042 4.780 4.740 -0.003 0.000 0.181 28 N C 1.835 177.412 175.510 0.111 0.000 1.016 28 N CA 0.920 53.968 53.050 -0.003 0.000 0.870 28 N CB -0.214 38.178 38.487 -0.158 0.000 0.979 28 N HN 0.493 nan 8.380 nan 0.000 0.431 29 A N 0.828 123.728 122.820 0.133 0.000 1.930 29 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 29 A C 1.918 179.556 177.584 0.090 0.000 1.175 29 A CA 1.364 53.471 52.037 0.116 0.000 0.627 29 A CB -0.389 18.669 19.000 0.096 0.000 0.815 29 A HN 0.222 nan 8.150 nan 0.000 0.443 30 D N 0.146 120.598 120.400 0.086 0.000 2.092 30 D HA -0.134 4.504 4.640 -0.003 0.000 0.193 30 D C 1.983 178.342 176.300 0.098 0.000 0.994 30 D CA 1.770 55.831 54.000 0.102 0.000 0.828 30 D CB -0.317 40.561 40.800 0.130 0.000 0.963 30 D HN 0.151 nan 8.370 nan 0.000 0.450 31 V N 0.427 120.385 119.914 0.074 0.000 2.324 31 V HA -0.252 3.866 4.120 -0.003 0.000 0.250 31 V C 2.838 178.980 176.094 0.080 0.000 1.060 31 V CA 1.450 63.788 62.300 0.063 0.000 1.042 31 V CB -0.500 31.341 31.823 0.030 0.000 0.650 31 V HN 0.116 nan 8.190 nan 0.000 0.450 32 V N -0.478 119.491 119.914 0.093 0.000 2.343 32 V HA -0.251 3.866 4.120 -0.003 0.000 0.247 32 V C 2.538 178.692 176.094 0.100 0.000 1.051 32 V CA 2.419 64.781 62.300 0.104 0.000 1.036 32 V CB -0.586 31.303 31.823 0.110 0.000 0.654 32 V HN 0.556 nan 8.190 nan 0.000 0.451 33 S N -1.096 114.655 115.700 0.086 0.000 2.402 33 S HA -0.204 4.264 4.470 -0.003 0.000 0.229 33 S C 1.963 176.615 174.600 0.087 0.000 1.021 33 S CA 1.171 59.416 58.200 0.075 0.000 0.974 33 S CB -0.213 63.022 63.200 0.058 0.000 0.800 33 S HN 0.644 nan 8.310 nan 0.000 0.484 34 Q N 0.584 120.445 119.800 0.102 0.000 2.050 34 Q HA -0.040 4.298 4.340 -0.003 0.000 0.202 34 Q C 2.140 178.202 176.000 0.102 0.000 0.980 34 Q CA 1.119 56.991 55.803 0.115 0.000 0.840 34 Q CB -0.336 28.484 28.738 0.138 0.000 0.898 34 Q HN 0.482 nan 8.270 nan 0.000 0.424 35 L N 0.754 122.033 121.223 0.092 0.000 2.046 35 L HA -0.189 4.148 4.340 -0.003 0.000 0.208 35 L C 1.891 178.901 176.870 0.235 0.000 1.077 35 L CA 0.722 55.611 54.840 0.082 0.000 0.747 35 L CB -0.532 41.553 42.059 0.043 0.000 0.896 35 L HN 0.238 nan 8.230 nan 0.000 0.432 36 N N 0.436 119.276 118.700 0.234 0.000 2.272 36 N HA -0.147 4.591 4.740 -0.003 0.000 0.185 36 N C 1.603 177.176 175.510 0.106 0.000 1.014 36 N CA 1.450 54.599 53.050 0.166 0.000 0.870 36 N CB -0.175 38.349 38.487 0.062 0.000 0.975 36 N HN 0.327 nan 8.380 nan 0.000 0.433 37 A N 0.160 123.037 122.820 0.096 0.000 2.238 37 A HA 0.198 4.516 4.320 -0.003 0.000 0.210 37 A C 0.743 178.369 177.584 0.071 0.000 1.179 37 A CA -0.288 51.790 52.037 0.067 0.000 0.827 37 A CB -0.141 18.893 19.000 0.057 0.000 0.856 37 A HN 0.149 nan 8.150 nan 0.000 0.488 38 L N 0.317 121.590 121.223 0.083 0.000 2.578 38 L HA -0.018 4.320 4.340 -0.003 0.000 0.279 38 L C 1.741 178.647 176.870 0.061 0.000 1.227 38 L CA -0.200 54.673 54.840 0.055 0.000 0.900 38 L CB 0.267 42.329 42.059 0.005 0.000 1.144 38 L HN 0.381 nan 8.230 nan 0.000 0.496 39 R N 1.488 122.019 120.500 0.052 0.000 2.073 39 R HA -0.045 4.293 4.340 -0.003 0.000 0.229 39 R C 0.045 176.370 176.300 0.043 0.000 1.120 39 R CA 0.997 57.124 56.100 0.045 0.000 0.967 39 R CB 0.127 30.452 30.300 0.041 0.000 0.862 39 R HN 0.632 nan 8.270 nan 0.000 0.436 40 E N 1.869 122.093 120.200 0.040 0.000 1.993 40 E HA 0.133 4.481 4.350 -0.003 0.000 0.271 40 E C -0.779 175.841 176.600 0.033 0.000 1.008 40 E CA -0.206 56.215 56.400 0.035 0.000 0.814 40 E CB 0.976 30.696 29.700 0.034 0.000 1.098 40 E HN 0.101 nan 8.360 nan 0.000 0.407 41 R N 3.875 124.415 120.500 0.067 0.000 2.316 41 R HA 0.163 4.501 4.340 -0.003 0.000 0.314 41 R C -1.949 174.404 176.300 0.088 0.000 1.069 41 R CA -1.529 54.651 56.100 0.133 0.000 0.959 41 R CB 0.142 30.564 30.300 0.203 0.000 0.987 41 R HN 0.350 nan 8.270 nan 0.000 0.446 42 P HA -0.010 nan 4.420 nan 0.000 0.272 42 P C -0.393 176.921 177.300 0.024 0.000 1.230 42 P CA -0.217 62.804 63.100 -0.132 0.000 0.788 42 P CB 0.783 32.258 31.700 -0.375 0.000 0.949 43 D N -0.408 120.006 120.400 0.023 0.000 2.234 43 D HA 0.143 4.781 4.640 -0.003 0.000 0.205 43 D C 0.739 177.163 176.300 0.206 0.000 0.962 43 D CA 1.142 55.240 54.000 0.163 0.000 0.855 43 D CB 0.263 41.194 40.800 0.217 0.000 0.951 43 D HN 0.506 nan 8.370 nan 0.000 0.500 44 A N -0.381 122.487 122.820 0.079 0.000 2.601 44 A HA 0.529 4.847 4.320 -0.003 0.000 0.291 44 A C -1.502 176.041 177.584 -0.069 0.000 1.075 44 A CA -0.607 51.483 52.037 0.089 0.000 0.671 44 A CB 1.451 20.643 19.000 0.320 0.000 1.277 44 A HN -0.118 nan 8.150 nan 0.000 0.417 45 V N 0.877 120.752 119.914 -0.065 0.000 2.448 45 V HA 0.545 4.663 4.120 -0.003 0.000 0.295 45 V C -0.362 175.729 176.094 -0.004 0.000 1.025 45 V CA -0.570 61.680 62.300 -0.083 0.000 0.859 45 V CB 1.519 33.281 31.823 -0.102 0.000 0.988 45 V HN 0.717 nan 8.190 nan 0.000 0.431 46 V N 5.384 125.307 119.914 0.015 0.000 2.472 46 V HA 0.479 4.597 4.120 -0.003 0.000 0.290 46 V C -0.210 175.966 176.094 0.138 0.000 1.037 46 V CA -0.517 61.780 62.300 -0.005 0.000 0.908 46 V CB 1.918 33.548 31.823 -0.322 0.000 0.985 46 V HN 0.618 nan 8.190 nan 0.000 0.454 47 V N 3.901 123.904 119.914 0.148 0.000 2.349 47 V HA 0.264 4.382 4.120 -0.003 0.000 0.284 47 V C 0.583 176.848 176.094 0.285 0.000 1.014 47 V CA -0.300 62.131 62.300 0.218 0.000 0.826 47 V CB 1.504 33.428 31.823 0.168 0.000 1.009 47 V HN 0.978 nan 8.190 nan 0.000 0.431 48 S N 2.627 118.559 115.700 0.386 0.000 2.849 48 S HA 0.597 5.065 4.470 -0.003 0.000 0.244 48 S C 0.723 175.577 174.600 0.423 0.000 1.297 48 S CA 0.122 58.586 58.200 0.441 0.000 1.241 48 S CB -0.160 63.418 63.200 0.630 0.000 0.958 48 S HN 1.836 nan 8.310 nan 0.000 0.489 49 G N 0.840 109.823 108.800 0.305 0.000 2.612 49 G HA2 0.127 4.084 3.960 -0.003 0.000 0.686 49 G HA3 0.127 4.084 3.960 -0.003 0.000 0.686 49 G C -0.687 174.225 174.900 0.020 0.000 1.274 49 G CA -0.465 44.721 45.100 0.144 0.000 0.849 49 G HN 0.405 nan 8.290 nan 0.000 0.595 50 D N -1.256 119.011 120.400 -0.222 0.000 2.697 50 D HA -0.158 4.479 4.640 -0.003 0.000 0.238 50 D C 1.580 177.752 176.300 -0.214 0.000 1.152 50 D CA 1.228 55.078 54.000 -0.251 0.000 0.666 50 D CB -0.827 39.781 40.800 -0.319 0.000 1.037 50 D HN 0.660 nan 8.370 nan 0.000 0.423 51 I N -0.607 119.977 120.570 0.023 0.000 2.179 51 I HA -0.160 4.007 4.170 -0.003 0.000 0.242 51 I C 1.627 177.761 176.117 0.027 0.000 1.088 51 I CA 1.177 62.548 61.300 0.119 0.000 1.357 51 I CB -0.223 37.951 38.000 0.290 0.000 1.051 51 I HN 0.318 nan 8.210 nan 0.000 0.409 52 V N -2.316 117.527 119.914 -0.117 0.000 2.994 52 V HA 0.481 4.599 4.120 -0.003 0.000 0.318 52 V C 0.737 176.735 176.094 -0.160 0.000 1.085 52 V CA -0.696 61.484 62.300 -0.200 0.000 0.998 52 V CB 1.504 32.996 31.823 -0.551 0.000 1.063 52 V HN 0.143 nan 8.190 nan 0.000 0.447 53 N N 0.470 119.136 118.700 -0.057 0.000 2.368 53 N HA 0.053 4.791 4.740 -0.003 0.000 0.176 53 N C 0.994 176.652 175.510 0.246 0.000 1.021 53 N CA 1.716 54.841 53.050 0.125 0.000 0.888 53 N CB 0.105 38.666 38.487 0.124 0.000 0.995 53 N HN 0.809 nan 8.380 nan 0.000 0.437 54 C N -0.894 118.463 119.300 0.095 0.000 3.491 54 C HA 0.556 5.014 4.460 -0.003 0.000 0.298 54 C C 1.111 176.142 174.990 0.068 0.000 1.424 54 C CA -0.180 58.892 59.018 0.091 0.000 1.772 54 C CB -0.409 27.366 27.740 0.058 0.000 2.447 54 C HN 0.568 nan 8.230 nan 0.000 0.670 55 G N 2.136 110.968 108.800 0.053 0.000 2.249 55 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.273 55 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.273 55 G C -0.100 174.909 174.900 0.183 0.000 1.036 55 G CA 0.031 45.224 45.100 0.155 0.000 0.824 55 G HN 0.650 nan 8.290 nan 0.000 0.504 56 R N -0.431 120.105 120.500 0.060 0.000 2.474 56 R HA 0.424 4.762 4.340 -0.003 0.000 0.295 56 R C -1.332 175.021 176.300 0.088 0.000 0.980 56 R CA -1.956 54.189 56.100 0.074 0.000 0.934 56 R CB 1.300 31.611 30.300 0.018 0.000 1.101 56 R HN -0.027 nan 8.270 nan 0.000 0.469 57 P HA -0.252 nan 4.420 nan 0.000 0.216 57 P C 0.795 177.985 177.300 -0.182 0.000 1.154 57 P CA 1.288 64.394 63.100 0.011 0.000 0.865 57 P CB 0.275 32.036 31.700 0.102 0.000 0.789 58 E N -0.325 119.818 120.200 -0.095 0.000 2.208 58 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 58 E C 1.816 178.320 176.600 -0.161 0.000 0.988 58 E CA 0.890 57.224 56.400 -0.111 0.000 0.828 58 E CB -0.082 29.587 29.700 -0.051 0.000 0.763 58 E HN 0.423 nan 8.360 nan 0.000 0.478 59 E N -0.542 119.552 120.200 -0.178 0.000 2.106 59 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 59 E C 1.840 178.217 176.600 -0.371 0.000 0.984 59 E CA 0.828 57.086 56.400 -0.237 0.000 0.806 59 E CB -0.182 29.366 29.700 -0.253 0.000 0.750 59 E HN 0.313 nan 8.360 nan 0.000 0.458 60 Y N 1.598 121.688 120.300 -0.350 0.000 2.352 60 Y HA -0.151 4.397 4.550 -0.003 0.000 0.292 60 Y C 2.317 177.878 175.900 -0.564 0.000 1.136 60 Y CA 1.089 58.889 58.100 -0.499 0.000 1.227 60 Y CB -0.154 37.884 38.460 -0.703 0.000 0.991 60 Y HN 0.050 nan 8.280 nan 0.000 0.545 61 Q N -0.778 118.759 119.800 -0.439 0.000 2.084 61 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 61 Q C 2.363 178.235 176.000 -0.214 0.000 0.978 61 Q CA 1.828 57.484 55.803 -0.245 0.000 0.844 61 Q CB -0.358 28.286 28.738 -0.157 0.000 0.898 61 Q HN 0.307 nan 8.270 nan 0.000 0.426 62 V N 0.907 120.663 119.914 -0.263 0.000 2.307 62 V HA -0.277 3.841 4.120 -0.003 0.000 0.245 62 V C 2.277 177.999 176.094 -0.620 0.000 1.045 62 V CA 1.799 63.905 62.300 -0.323 0.000 1.024 62 V CB -1.012 30.674 31.823 -0.229 0.000 0.651 62 V HN 0.417 nan 8.190 nan 0.000 0.449 63 A N -0.130 122.203 122.820 -0.812 0.000 1.917 63 A HA -0.294 4.024 4.320 -0.003 0.000 0.219 63 A C 2.438 179.707 177.584 -0.526 0.000 1.182 63 A CA 2.236 53.631 52.037 -1.069 0.000 0.633 63 A CB -0.618 18.055 19.000 -0.545 0.000 0.819 63 A HN 0.454 nan 8.150 nan 0.000 0.448 64 R N -0.648 119.678 120.500 -0.291 0.000 2.075 64 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 64 R C 2.448 178.660 176.300 -0.147 0.000 1.126 64 R CA 1.690 57.700 56.100 -0.149 0.000 0.963 64 R CB -0.332 29.953 30.300 -0.025 0.000 0.858 64 R HN 0.777 nan 8.270 nan 0.000 0.435 65 Q N 0.349 120.047 119.800 -0.170 0.000 2.046 65 Q HA -0.144 4.194 4.340 -0.003 0.000 0.200 65 Q C 2.106 178.026 176.000 -0.132 0.000 0.975 65 Q CA 1.613 57.339 55.803 -0.129 0.000 0.836 65 Q CB -0.009 28.659 28.738 -0.116 0.000 0.896 65 Q HN 0.405 nan 8.270 nan 0.000 0.428 66 I N 0.427 120.870 120.570 -0.211 0.000 2.277 66 I HA -0.256 3.912 4.170 -0.003 0.000 0.243 66 I C 2.236 178.324 176.117 -0.048 0.000 1.094 66 I CA 0.658 61.889 61.300 -0.117 0.000 1.393 66 I CB -0.138 37.805 38.000 -0.095 0.000 1.078 66 I HN 0.225 nan 8.210 nan 0.000 0.417 67 L N 0.500 121.666 121.223 -0.095 0.000 2.131 67 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 67 L C 2.566 179.420 176.870 -0.026 0.000 1.092 67 L CA 1.369 56.204 54.840 -0.008 0.000 0.759 67 L CB -1.092 40.965 42.059 -0.003 0.000 0.903 67 L HN 0.327 nan 8.230 nan 0.000 0.435 68 G N -0.466 108.297 108.800 -0.062 0.000 2.509 68 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 68 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 68 G C 1.656 176.532 174.900 -0.040 0.000 1.124 68 G CA 0.906 45.973 45.100 -0.055 0.000 0.776 68 G HN 0.515 nan 8.290 nan 0.000 0.547 69 S N -0.455 115.228 115.700 -0.028 0.000 2.593 69 S HA 0.305 4.773 4.470 -0.003 0.000 0.217 69 S C 0.858 175.456 174.600 -0.003 0.000 0.966 69 S CA -0.540 57.648 58.200 -0.019 0.000 0.914 69 S CB -0.122 63.070 63.200 -0.013 0.000 0.776 69 S HN 0.149 nan 8.310 nan 0.000 0.523 70 L N 2.915 124.154 121.223 0.027 0.000 2.499 70 L HA 0.176 4.514 4.340 -0.003 0.000 0.273 70 L C 0.239 177.095 176.870 -0.024 0.000 1.195 70 L CA -0.338 54.550 54.840 0.081 0.000 0.882 70 L CB 0.145 42.308 42.059 0.173 0.000 1.133 70 L HN 0.190 nan 8.230 nan 0.000 0.483 71 N N 3.855 122.435 118.700 -0.201 0.000 3.091 71 N HA 0.181 4.918 4.740 -0.003 0.000 0.301 71 N C -1.371 173.687 175.510 -0.754 0.000 1.325 71 N CA 0.160 52.957 53.050 -0.421 0.000 1.143 71 N CB -0.143 38.084 38.487 -0.433 0.000 1.450 71 N HN 0.359 nan 8.380 nan 0.000 0.542 72 Y N -0.613 119.663 120.300 -0.039 0.000 2.581 72 Y HA 0.352 4.900 4.550 -0.004 0.000 0.337 72 Y C -2.163 173.687 175.900 -0.083 0.000 1.108 72 Y CA -2.137 55.936 58.100 -0.044 0.000 1.033 72 Y CB 1.201 39.639 38.460 -0.037 0.000 1.318 72 Y HN 0.018 nan 8.280 nan 0.000 0.459 73 P HA 0.269 nan 4.420 nan 0.000 0.271 73 P C -1.008 176.153 177.300 -0.231 0.000 1.216 73 P CA 0.087 63.121 63.100 -0.110 0.000 0.776 73 P CB 0.872 32.503 31.700 -0.115 0.000 0.881 74 L N 2.731 123.715 121.223 -0.399 0.000 2.342 74 L HA 0.469 4.807 4.340 -0.003 0.000 0.271 74 L C -0.542 175.856 176.870 -0.787 0.000 1.008 74 L CA -0.963 53.633 54.840 -0.407 0.000 0.818 74 L CB 1.259 43.198 42.059 -0.199 0.000 1.296 74 L HN 0.301 nan 8.230 nan 0.000 0.427 75 Y N 2.906 123.061 120.300 -0.241 0.000 2.326 75 Y HA 0.581 5.129 4.550 -0.004 0.000 0.331 75 Y C -0.404 175.318 175.900 -0.296 0.000 0.962 75 Y CA -0.547 57.259 58.100 -0.491 0.000 1.167 75 Y CB 1.505 39.316 38.460 -1.080 0.000 1.148 75 Y HN 0.278 nan 8.280 nan 0.000 0.463 76 L N 5.925 127.134 121.223 -0.023 0.000 2.341 76 L HA 0.709 5.047 4.340 -0.003 0.000 0.278 76 L C -0.388 176.683 176.870 0.336 0.000 1.005 76 L CA -0.962 53.985 54.840 0.179 0.000 0.818 76 L CB 1.830 43.979 42.059 0.150 0.000 1.259 76 L HN 0.577 nan 8.230 nan 0.000 0.418 77 I N 0.294 121.085 120.570 0.368 0.000 2.785 77 I HA 0.733 4.901 4.170 -0.003 0.000 0.302 77 I C -2.761 173.365 176.117 0.015 0.000 1.069 77 I CA -2.649 58.779 61.300 0.212 0.000 1.045 77 I CB 2.469 40.609 38.000 0.233 0.000 1.236 77 I HN 0.243 nan 8.210 nan 0.000 0.429 78 P HA 0.424 nan 4.420 nan 0.000 0.278 78 P C -0.381 176.756 177.300 -0.271 0.000 1.258 78 P CA -0.073 62.691 63.100 -0.561 0.000 0.811 78 P CB 1.311 32.488 31.700 -0.871 0.000 1.063 79 G N 0.406 108.984 108.800 -0.369 0.000 3.013 79 G HA2 0.240 4.197 3.960 -0.003 0.000 0.278 79 G HA3 0.240 4.197 3.960 -0.003 0.000 0.278 79 G C 0.758 175.516 174.900 -0.236 0.000 1.353 79 G CA -0.701 43.916 45.100 -0.806 0.000 1.043 79 G HN 0.518 nan 8.290 nan 0.000 0.523 80 N N -0.752 117.926 118.700 -0.037 0.000 2.289 80 N HA -0.167 4.571 4.740 -0.003 0.000 0.184 80 N C 1.193 176.763 175.510 0.100 0.000 1.016 80 N CA 1.289 54.438 53.050 0.165 0.000 0.872 80 N CB -0.441 38.247 38.487 0.335 0.000 0.973 80 N HN 0.649 nan 8.380 nan 0.000 0.433 81 H N 0.176 119.266 119.070 0.034 0.000 2.524 81 H HA 0.088 4.642 4.556 -0.003 0.000 0.282 81 H C -0.135 175.216 175.328 0.038 0.000 1.016 81 H CA 0.336 56.409 56.048 0.042 0.000 1.270 81 H CB 0.242 30.008 29.762 0.007 0.000 1.394 81 H HN 0.325 nan 8.280 nan 0.000 0.568 82 D N 1.280 121.769 120.400 0.147 0.000 2.358 82 D HA 0.022 4.660 4.640 -0.003 0.000 0.244 82 D C -0.143 176.288 176.300 0.218 0.000 1.163 82 D CA 0.188 54.334 54.000 0.243 0.000 0.945 82 D CB 1.197 42.143 40.800 0.244 0.000 1.152 82 D HN 0.254 nan 8.370 nan 0.000 0.451 83 D N -0.125 120.477 120.400 0.336 0.000 2.381 83 D HA 0.130 4.768 4.640 -0.003 0.000 0.235 83 D C 0.618 177.008 176.300 0.149 0.000 1.068 83 D CA -0.517 53.607 54.000 0.206 0.000 0.832 83 D CB 1.010 41.949 40.800 0.231 0.000 1.101 83 D HN 0.009 nan 8.370 nan 0.000 0.515 84 K N 2.358 122.796 120.400 0.064 0.000 2.044 84 K HA -0.192 4.126 4.320 -0.003 0.000 0.210 84 K C 1.891 178.524 176.600 0.055 0.000 1.049 84 K CA 1.719 58.019 56.287 0.021 0.000 0.927 84 K CB -0.068 32.422 32.500 -0.017 0.000 0.713 84 K HN 0.504 nan 8.250 nan 0.000 0.443 85 A N 0.877 123.717 122.820 0.034 0.000 1.873 85 A HA -0.120 4.198 4.320 -0.003 0.000 0.215 85 A C 2.142 179.717 177.584 -0.016 0.000 1.186 85 A CA 1.305 53.350 52.037 0.013 0.000 0.616 85 A CB -0.654 18.353 19.000 0.012 0.000 0.823 85 A HN 0.179 nan 8.150 nan 0.000 0.442 86 L N -2.122 119.076 121.223 -0.041 0.000 2.093 86 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 86 L C 2.457 179.029 176.870 -0.497 0.000 1.085 86 L CA 1.349 56.091 54.840 -0.164 0.000 0.755 86 L CB -0.529 41.460 42.059 -0.117 0.000 0.904 86 L HN 0.518 nan 8.230 nan 0.000 0.435 87 F N 0.649 120.212 119.950 -0.645 0.000 2.065 87 F HA -0.327 4.198 4.527 -0.004 0.000 0.298 87 F C 2.336 178.006 175.800 -0.217 0.000 1.112 87 F CA 1.796 59.513 58.000 -0.471 0.000 1.212 87 F CB -0.114 38.823 39.000 -0.106 0.000 0.975 87 F HN -0.085 nan 8.300 nan 0.000 0.476 88 L N 0.773 122.082 121.223 0.144 0.000 2.017 88 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 88 L C 2.444 179.266 176.870 -0.080 0.000 1.073 88 L CA 2.288 57.164 54.840 0.061 0.000 0.745 88 L CB -0.956 41.141 42.059 0.062 0.000 0.894 88 L HN 0.367 nan 8.230 nan 0.000 0.432 89 E N -1.605 118.520 120.200 -0.125 0.000 2.085 89 E HA -0.281 4.067 4.350 -0.003 0.000 0.194 89 E C 1.962 178.359 176.600 -0.338 0.000 0.994 89 E CA 1.932 58.192 56.400 -0.233 0.000 0.801 89 E CB -0.242 29.292 29.700 -0.277 0.000 0.743 89 E HN 0.661 nan 8.360 nan 0.000 0.453 90 Y N -0.605 119.551 120.300 -0.239 0.000 2.436 90 Y HA 0.134 4.682 4.550 -0.003 0.000 0.288 90 Y C 1.847 177.616 175.900 -0.218 0.000 1.112 90 Y CA 0.447 58.426 58.100 -0.201 0.000 1.220 90 Y CB 0.495 38.852 38.460 -0.173 0.000 1.073 90 Y HN 0.015 nan 8.280 nan 0.000 0.552 91 L N -0.467 120.647 121.223 -0.182 0.000 2.638 91 L HA 0.049 4.387 4.340 -0.003 0.000 0.232 91 L C 2.207 178.946 176.870 -0.219 0.000 1.099 91 L CA 0.164 54.836 54.840 -0.280 0.000 0.883 91 L CB -0.133 41.550 42.059 -0.627 0.000 1.136 91 L HN 0.144 nan 8.230 nan 0.000 0.492 92 Q N 1.652 121.358 119.800 -0.156 0.000 2.124 92 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 92 Q C -0.632 175.317 176.000 -0.085 0.000 0.977 92 Q CA 1.663 57.414 55.803 -0.087 0.000 0.850 92 Q CB -0.819 27.887 28.738 -0.053 0.000 0.901 92 Q HN 0.306 nan 8.270 nan 0.000 0.429 93 P HA -0.113 nan 4.420 nan 0.000 0.221 93 P C 1.044 178.292 177.300 -0.087 0.000 1.145 93 P CA 1.074 64.124 63.100 -0.082 0.000 0.795 93 P CB -0.141 31.510 31.700 -0.082 0.000 0.775 94 L N -2.691 118.470 121.223 -0.104 0.000 2.375 94 L HA 0.068 4.406 4.340 -0.003 0.000 0.215 94 L C 1.001 177.787 176.870 -0.140 0.000 1.108 94 L CA 0.410 55.182 54.840 -0.114 0.000 0.830 94 L CB -0.002 41.987 42.059 -0.117 0.000 0.959 94 L HN 0.005 nan 8.230 nan 0.000 0.457 95 C N 0.481 119.706 119.300 -0.125 0.000 3.418 95 C HA 0.359 4.817 4.460 -0.003 0.000 0.238 95 C C -1.456 173.499 174.990 -0.059 0.000 1.205 95 C CA -1.336 57.607 59.018 -0.126 0.000 1.376 95 C CB 0.042 27.714 27.740 -0.114 0.000 1.826 95 C HN 0.061 nan 8.230 nan 0.000 0.513 96 P HA -0.184 nan 4.420 nan 0.000 0.218 96 P C 1.557 178.862 177.300 0.008 0.000 1.148 96 P CA 1.402 64.488 63.100 -0.023 0.000 0.822 96 P CB 0.010 31.696 31.700 -0.024 0.000 0.784 97 Q N -0.806 119.014 119.800 0.033 0.000 2.444 97 Q HA 0.029 4.367 4.340 -0.003 0.000 0.206 97 Q C 1.750 177.785 176.000 0.059 0.000 0.948 97 Q CA 0.437 56.278 55.803 0.063 0.000 0.946 97 Q CB -0.913 27.891 28.738 0.111 0.000 1.027 97 Q HN 0.301 nan 8.270 nan 0.000 0.513 98 L N 0.608 121.860 121.223 0.050 0.000 2.012 98 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 98 L C 1.414 178.296 176.870 0.020 0.000 1.073 98 L CA 1.699 56.571 54.840 0.053 0.000 0.748 98 L CB -0.557 41.563 42.059 0.102 0.000 0.891 98 L HN 0.603 nan 8.230 nan 0.000 0.431 99 G N -2.202 106.608 108.800 0.017 0.000 2.341 99 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.196 99 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.196 99 G C 0.208 175.107 174.900 -0.000 0.000 1.231 99 G CA -0.079 45.024 45.100 0.004 0.000 1.155 99 G HN -0.058 nan 8.290 nan 0.000 0.529 100 S N -0.560 115.137 115.700 -0.006 0.000 2.649 100 S HA 0.291 4.759 4.470 -0.003 0.000 0.246 100 S C -0.338 174.255 174.600 -0.011 0.000 1.057 100 S CA 1.053 59.247 58.200 -0.010 0.000 1.051 100 S CB 0.230 63.424 63.200 -0.010 0.000 1.018 100 S HN 0.766 nan 8.310 nan 0.000 0.569 101 D N 1.242 121.635 120.400 -0.013 0.000 2.414 101 D HA 0.584 5.222 4.640 -0.003 0.000 0.232 101 D C 0.686 176.976 176.300 -0.015 0.000 1.070 101 D CA -0.214 53.777 54.000 -0.015 0.000 0.839 101 D CB 1.540 42.328 40.800 -0.019 0.000 1.079 101 D HN 0.099 nan 8.370 nan 0.000 0.521 102 A N 4.000 126.815 122.820 -0.008 0.000 2.121 102 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 102 A C 1.564 179.136 177.584 -0.019 0.000 1.154 102 A CA 1.067 53.103 52.037 -0.002 0.000 0.679 102 A CB -0.391 18.613 19.000 0.006 0.000 0.795 102 A HN 0.708 nan 8.150 nan 0.000 0.458 103 N N -0.720 117.968 118.700 -0.020 0.000 2.422 103 N HA 0.020 4.758 4.740 -0.003 0.000 0.181 103 N C -0.278 175.212 175.510 -0.033 0.000 1.080 103 N CA 0.423 53.461 53.050 -0.020 0.000 0.893 103 N CB 0.127 38.608 38.487 -0.009 0.000 0.973 103 N HN 0.533 nan 8.380 nan 0.000 0.456 104 N N 0.210 118.879 118.700 -0.052 0.000 2.642 104 N HA 0.230 4.968 4.740 -0.003 0.000 0.308 104 N C -1.198 174.231 175.510 -0.134 0.000 1.914 104 N CA -0.142 52.853 53.050 -0.093 0.000 0.893 104 N CB 0.694 39.131 38.487 -0.084 0.000 1.322 104 N HN -0.009 nan 8.380 nan 0.000 0.490 105 M N 2.115 121.649 119.600 -0.111 0.000 2.143 105 M HA 0.298 4.776 4.480 -0.003 0.000 0.348 105 M C 0.022 176.227 176.300 -0.158 0.000 1.375 105 M CA 0.318 55.559 55.300 -0.099 0.000 1.124 105 M CB 0.158 32.727 32.600 -0.052 0.000 1.669 105 M HN 0.279 nan 8.290 nan 0.000 0.469 106 R N 2.877 123.245 120.500 -0.219 0.000 2.753 106 R HA 0.775 5.113 4.340 -0.003 0.000 0.272 106 R C -1.722 174.440 176.300 -0.230 0.000 1.034 106 R CA -1.095 54.814 56.100 -0.318 0.000 0.869 106 R CB 0.885 30.699 30.300 -0.810 0.000 1.264 106 R HN 0.863 nan 8.270 nan 0.000 0.481 107 C N -0.874 118.449 119.300 0.038 0.000 3.311 107 C HA 0.961 5.418 4.460 -0.003 0.000 0.325 107 C C -0.659 174.687 174.990 0.594 0.000 1.352 107 C CA -0.485 58.707 59.018 0.291 0.000 1.308 107 C CB 1.424 29.302 27.740 0.231 0.000 1.619 107 C HN 1.144 nan 8.230 nan 0.000 0.469 108 A N 0.788 123.932 122.820 0.540 0.000 2.330 108 A HA 0.842 5.160 4.320 -0.003 0.000 0.327 108 A C -0.861 176.870 177.584 0.246 0.000 1.155 108 A CA -0.499 51.762 52.037 0.373 0.000 0.803 108 A CB 1.072 20.205 19.000 0.222 0.000 1.208 108 A HN 1.500 nan 8.150 nan 0.000 0.477 109 V N 1.994 122.024 119.914 0.194 0.000 2.448 109 V HA 0.322 4.440 4.120 -0.003 0.000 0.295 109 V C -0.304 175.830 176.094 0.066 0.000 1.025 109 V CA -0.089 62.276 62.300 0.110 0.000 0.859 109 V CB 1.665 33.526 31.823 0.063 0.000 0.988 109 V HN 1.018 nan 8.190 nan 0.000 0.431 110 D N 1.274 121.673 120.400 -0.001 0.000 2.479 110 D HA 0.143 4.780 4.640 -0.003 0.000 0.218 110 D C 1.069 177.302 176.300 -0.111 0.000 1.177 110 D CA 0.047 54.032 54.000 -0.025 0.000 0.830 110 D CB 0.449 41.240 40.800 -0.016 0.000 1.014 110 D HN 0.525 nan 8.370 nan 0.000 0.503 111 D N -0.365 119.859 120.400 -0.294 0.000 2.264 111 D HA -0.048 4.590 4.640 -0.003 0.000 0.208 111 D C 0.184 176.140 176.300 -0.573 0.000 0.966 111 D CA 0.890 54.551 54.000 -0.564 0.000 0.864 111 D CB 0.222 40.394 40.800 -1.047 0.000 0.933 111 D HN 0.244 nan 8.370 nan 0.000 0.499 112 F N -0.901 119.093 119.950 0.074 0.000 2.631 112 F HA 0.553 5.078 4.527 -0.003 0.000 0.350 112 F C 1.465 177.308 175.800 0.071 0.000 1.080 112 F CA -1.306 56.737 58.000 0.071 0.000 1.026 112 F CB 0.490 39.540 39.000 0.082 0.000 1.347 112 F HN -0.300 nan 8.300 nan 0.000 0.501 113 A N -0.523 122.469 122.820 0.287 0.000 2.125 113 A HA 0.085 4.402 4.320 -0.003 0.000 0.219 113 A C 0.654 178.351 177.584 0.188 0.000 1.156 113 A CA 1.253 53.398 52.037 0.180 0.000 0.671 113 A CB -0.890 18.197 19.000 0.145 0.000 0.794 113 A HN 0.595 nan 8.150 nan 0.000 0.459 114 T N 0.043 114.762 114.554 0.274 0.000 2.841 114 T HA 0.497 4.845 4.350 -0.003 0.000 0.283 114 T C -0.121 174.741 174.700 0.270 0.000 1.000 114 T CA -0.691 61.572 62.100 0.272 0.000 0.977 114 T CB 1.450 70.594 68.868 0.460 0.000 0.979 114 T HN 0.603 nan 8.240 nan 0.000 0.446 115 R N 3.030 123.613 120.500 0.138 0.000 2.410 115 R HA 0.605 4.943 4.340 -0.003 0.000 0.288 115 R C -1.009 175.344 176.300 0.088 0.000 1.051 115 R CA -0.600 55.564 56.100 0.107 0.000 1.021 115 R CB 0.379 30.686 30.300 0.013 0.000 1.032 115 R HN 0.503 nan 8.270 nan 0.000 0.481 116 L N 4.669 125.965 121.223 0.122 0.000 2.296 116 L HA 0.446 4.784 4.340 -0.003 0.000 0.286 116 L C -0.654 176.163 176.870 -0.089 0.000 1.023 116 L CA -0.926 53.938 54.840 0.040 0.000 0.812 116 L CB 1.380 43.542 42.059 0.170 0.000 1.223 116 L HN 0.553 nan 8.230 nan 0.000 0.421 117 L N 3.934 125.029 121.223 -0.212 0.000 2.343 117 L HA 0.492 4.830 4.340 -0.003 0.000 0.278 117 L C -0.994 175.803 176.870 -0.121 0.000 0.996 117 L CA -0.262 54.569 54.840 -0.016 0.000 0.831 117 L CB 1.352 43.428 42.059 0.028 0.000 1.232 117 L HN 0.377 nan 8.230 nan 0.000 0.413 118 F N 4.820 124.946 119.950 0.293 0.000 2.404 118 F HA 0.613 5.138 4.527 -0.004 0.000 0.354 118 F C 0.441 176.311 175.800 0.117 0.000 1.122 118 F CA -0.693 57.437 58.000 0.217 0.000 1.080 118 F CB 1.264 40.348 39.000 0.139 0.000 1.131 118 F HN 0.278 nan 8.300 nan 0.000 0.471 119 I N -1.176 119.537 120.570 0.239 0.000 3.042 119 I HA 0.663 4.831 4.170 -0.003 0.000 0.310 119 I C -1.428 174.744 176.117 0.093 0.000 1.117 119 I CA -1.020 60.340 61.300 0.100 0.000 1.003 119 I CB 2.339 40.394 38.000 0.093 0.000 1.228 119 I HN 0.240 nan 8.210 nan 0.000 0.443 120 D N 1.970 122.384 120.400 0.022 0.000 2.427 120 D HA 0.297 4.935 4.640 -0.003 0.000 0.226 120 D C 0.572 176.905 176.300 0.055 0.000 1.076 120 D CA -0.355 53.653 54.000 0.014 0.000 0.849 120 D CB 1.471 42.237 40.800 -0.056 0.000 1.052 120 D HN 0.644 nan 8.370 nan 0.000 0.515 121 S N 1.347 117.126 115.700 0.131 0.000 2.575 121 S HA 0.051 4.519 4.470 -0.003 0.000 0.215 121 S C 0.827 175.523 174.600 0.160 0.000 0.966 121 S CA -0.417 57.872 58.200 0.148 0.000 0.911 121 S CB -0.323 63.013 63.200 0.225 0.000 0.780 121 S HN 0.365 nan 8.310 nan 0.000 0.514 122 S N 1.520 117.329 115.700 0.180 0.000 2.576 122 S HA 0.470 4.938 4.470 -0.003 0.000 0.276 122 S C -0.199 174.455 174.600 0.090 0.000 1.339 122 S CA -0.743 57.565 58.200 0.180 0.000 1.039 122 S CB 0.870 64.138 63.200 0.113 0.000 0.902 122 S HN 0.439 nan 8.310 nan 0.000 0.516 123 R N 1.100 121.642 120.500 0.070 0.000 2.513 123 R HA 0.537 4.875 4.340 -0.003 0.000 0.301 123 R C -0.387 175.920 176.300 0.010 0.000 0.968 123 R CA -0.619 55.498 56.100 0.028 0.000 0.872 123 R CB 1.741 32.042 30.300 0.002 0.000 1.177 123 R HN 0.945 nan 8.270 nan 0.000 0.444 124 A N 1.479 124.295 122.820 -0.007 0.000 2.546 124 A HA 0.366 4.684 4.320 -0.003 0.000 0.243 124 A C 1.127 178.697 177.584 -0.022 0.000 1.063 124 A CA 1.098 53.130 52.037 -0.008 0.000 0.757 124 A CB -0.104 18.888 19.000 -0.012 0.000 0.991 124 A HN 1.066 nan 8.150 nan 0.000 0.503 125 G N 0.733 109.527 108.800 -0.010 0.000 2.143 125 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.249 125 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.249 125 G C 0.345 175.236 174.900 -0.015 0.000 0.981 125 G CA 0.967 46.057 45.100 -0.017 0.000 0.665 125 G HN 2.144 nan 8.290 nan 0.000 0.528 126 T N -2.212 112.343 114.554 0.000 0.000 2.840 126 T HA 0.606 4.954 4.350 -0.003 0.000 0.317 126 T C 1.087 175.826 174.700 0.065 0.000 1.401 126 T CA 0.844 62.955 62.100 0.017 0.000 1.028 126 T CB 1.247 70.112 68.868 -0.005 0.000 1.317 126 T HN 0.270 nan 8.240 nan 0.000 0.495 127 S N 0.748 116.509 115.700 0.102 0.000 2.458 127 S HA 0.178 4.646 4.470 -0.003 0.000 0.223 127 S C 0.649 175.420 174.600 0.284 0.000 1.019 127 S CA 0.326 58.656 58.200 0.217 0.000 0.937 127 S CB -0.064 63.269 63.200 0.221 0.000 0.788 127 S HN 0.543 nan 8.310 nan 0.000 0.511 128 K N 1.532 122.004 120.400 0.120 0.000 2.319 128 K HA 0.325 4.643 4.320 -0.003 0.000 0.265 128 K C 0.601 177.020 176.600 -0.302 0.000 1.000 128 K CA -0.100 56.185 56.287 -0.002 0.000 0.943 128 K CB 0.222 32.736 32.500 0.022 0.000 0.950 128 K HN 0.203 nan 8.250 nan 0.000 0.485 129 G N 0.857 109.220 108.800 -0.729 0.000 2.504 129 G HA2 0.280 4.238 3.960 -0.003 0.000 0.288 129 G HA3 0.280 4.238 3.960 -0.003 0.000 0.288 129 G C -1.470 173.336 174.900 -0.158 0.000 1.182 129 G CA -0.571 43.957 45.100 -0.953 0.000 0.894 129 G HN 0.669 nan 8.290 nan 0.000 0.521 130 W N 1.847 122.981 121.300 -0.276 0.000 3.439 130 W HA 0.436 5.093 4.660 -0.004 0.000 0.323 130 W C -2.047 174.408 176.519 -0.107 0.000 1.174 130 W CA -0.776 56.475 57.345 -0.156 0.000 1.224 130 W CB 1.270 30.662 29.460 -0.113 0.000 1.348 130 W HN 0.337 nan 8.180 nan 0.000 0.498 131 L N 5.862 126.701 121.223 -0.641 0.000 2.255 131 L HA 0.253 4.590 4.340 -0.003 0.000 0.289 131 L C 1.194 177.730 176.870 -0.556 0.000 1.046 131 L CA -0.335 54.237 54.840 -0.446 0.000 0.816 131 L CB 1.428 43.251 42.059 -0.394 0.000 1.197 131 L HN 0.355 nan 8.230 nan 0.000 0.427 132 T N -2.441 112.041 114.554 -0.118 0.000 2.898 132 T HA 0.002 4.350 4.350 -0.003 0.000 0.301 132 T C 0.823 175.519 174.700 -0.007 0.000 1.049 132 T CA -0.560 61.585 62.100 0.075 0.000 1.095 132 T CB 1.316 70.281 68.868 0.163 0.000 0.976 132 T HN 0.610 nan 8.240 nan 0.000 0.539 133 D N 0.614 121.044 120.400 0.051 0.000 2.182 133 D HA -0.176 4.462 4.640 -0.003 0.000 0.201 133 D C 2.101 178.433 176.300 0.053 0.000 0.986 133 D CA 1.479 55.499 54.000 0.035 0.000 0.847 133 D CB 0.084 40.920 40.800 0.060 0.000 0.942 133 D HN 0.780 nan 8.370 nan 0.000 0.467 134 E N -0.553 119.686 120.200 0.066 0.000 2.150 134 E HA -0.140 4.207 4.350 -0.003 0.000 0.193 134 E C 1.918 178.581 176.600 0.105 0.000 0.985 134 E CA 1.104 57.551 56.400 0.078 0.000 0.814 134 E CB -0.782 28.953 29.700 0.057 0.000 0.752 134 E HN 0.260 nan 8.360 nan 0.000 0.466 135 T N 2.090 116.685 114.554 0.068 0.000 2.737 135 T HA -0.045 4.303 4.350 -0.003 0.000 0.265 135 T C 2.000 176.796 174.700 0.160 0.000 1.038 135 T CA 0.941 63.097 62.100 0.094 0.000 1.144 135 T CB -0.043 68.837 68.868 0.021 0.000 0.866 135 T HN 0.069 nan 8.240 nan 0.000 0.434 136 I N 2.407 123.018 120.570 0.068 0.000 2.179 136 I HA -0.140 4.028 4.170 -0.003 0.000 0.242 136 I C 2.861 179.032 176.117 0.090 0.000 1.088 136 I CA 1.658 62.988 61.300 0.050 0.000 1.357 136 I CB -1.579 36.409 38.000 -0.021 0.000 1.051 136 I HN 0.353 nan 8.210 nan 0.000 0.409 137 S N -0.137 115.624 115.700 0.101 0.000 2.383 137 S HA -0.245 4.223 4.470 -0.003 0.000 0.227 137 S C 1.951 176.631 174.600 0.134 0.000 1.026 137 S CA 0.683 58.942 58.200 0.097 0.000 0.981 137 S CB -1.164 62.083 63.200 0.077 0.000 0.818 137 S HN 0.577 nan 8.310 nan 0.000 0.472 138 W N 1.681 122.980 121.300 -0.002 0.000 2.338 138 W HA -0.067 4.591 4.660 -0.004 0.000 0.304 138 W C 1.804 178.310 176.519 -0.021 0.000 1.212 138 W CA 1.008 58.352 57.345 -0.002 0.000 1.264 138 W CB -0.496 28.968 29.460 0.005 0.000 1.142 138 W HN 0.256 nan 8.180 nan 0.000 0.512 139 L N 1.088 122.382 121.223 0.118 0.000 2.046 139 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 139 L C 2.305 179.029 176.870 -0.243 0.000 1.077 139 L CA 2.123 56.894 54.840 -0.115 0.000 0.747 139 L CB -1.474 40.618 42.059 0.054 0.000 0.896 139 L HN 0.136 nan 8.230 nan 0.000 0.432 140 E N -0.982 119.163 120.200 -0.090 0.000 2.077 140 E HA -0.219 4.128 4.350 -0.003 0.000 0.193 140 E C 2.215 178.748 176.600 -0.112 0.000 0.989 140 E CA 1.227 57.611 56.400 -0.027 0.000 0.800 140 E CB -0.245 29.520 29.700 0.109 0.000 0.746 140 E HN 0.525 nan 8.360 nan 0.000 0.452 141 A N 1.205 123.946 122.820 -0.132 0.000 1.902 141 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 141 A C 2.142 179.585 177.584 -0.236 0.000 1.181 141 A CA 1.177 53.143 52.037 -0.119 0.000 0.623 141 A CB -0.292 18.637 19.000 -0.119 0.000 0.818 141 A HN 0.101 nan 8.150 nan 0.000 0.443 142 Q N -0.303 119.208 119.800 -0.481 0.000 2.084 142 Q HA -0.072 4.266 4.340 -0.003 0.000 0.202 142 Q C 2.177 177.909 176.000 -0.447 0.000 0.978 142 Q CA 1.308 56.783 55.803 -0.546 0.000 0.844 142 Q CB -0.429 27.796 28.738 -0.855 0.000 0.898 142 Q HN 0.724 nan 8.270 nan 0.000 0.426 143 L N -0.728 120.146 121.223 -0.582 0.000 2.109 143 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 143 L C 2.260 178.721 176.870 -0.683 0.000 1.086 143 L CA 0.622 54.968 54.840 -0.823 0.000 0.760 143 L CB -0.389 40.752 42.059 -1.531 0.000 0.910 143 L HN 0.098 nan 8.230 nan 0.000 0.437 144 F N 1.852 121.463 119.950 -0.565 0.000 2.113 144 F HA -0.231 4.294 4.527 -0.004 0.000 0.297 144 F C 2.502 178.246 175.800 -0.094 0.000 1.103 144 F CA 1.876 59.811 58.000 -0.108 0.000 1.248 144 F CB -0.042 38.989 39.000 0.053 0.000 0.999 144 F HN 0.178 nan 8.300 nan 0.000 0.475 145 E N -0.172 119.938 120.200 -0.149 0.000 2.274 145 E HA 0.030 4.378 4.350 -0.003 0.000 0.194 145 E C 2.196 178.660 176.600 -0.226 0.000 0.996 145 E CA 1.238 57.512 56.400 -0.211 0.000 0.840 145 E CB -1.296 28.355 29.700 -0.082 0.000 0.772 145 E HN 0.327 nan 8.360 nan 0.000 0.491 146 G N 0.170 108.833 108.800 -0.229 0.000 2.443 146 G HA2 0.097 4.055 3.960 -0.003 0.000 0.219 146 G HA3 0.097 4.055 3.960 -0.003 0.000 0.219 146 G C 1.188 175.989 174.900 -0.165 0.000 1.131 146 G CA 0.591 45.579 45.100 -0.188 0.000 0.775 146 G HN 0.703 nan 8.290 nan 0.000 0.547 147 G N 1.463 110.143 108.800 -0.201 0.000 2.629 147 G HA2 -0.445 3.513 3.960 -0.003 0.000 0.313 147 G HA3 -0.445 3.513 3.960 -0.003 0.000 0.313 147 G C 1.162 176.016 174.900 -0.078 0.000 1.217 147 G CA 1.101 46.107 45.100 -0.157 0.000 0.994 147 G HN 0.620 nan 8.290 nan 0.000 0.549 148 D N 1.366 121.730 120.400 -0.061 0.000 2.224 148 D HA -0.036 4.602 4.640 -0.003 0.000 0.205 148 D C 1.273 177.559 176.300 -0.023 0.000 0.965 148 D CA 1.169 55.151 54.000 -0.030 0.000 0.852 148 D CB -0.100 40.685 40.800 -0.024 0.000 0.947 148 D HN 0.669 nan 8.370 nan 0.000 0.494 149 K N 2.720 123.100 120.400 -0.033 0.000 2.453 149 K HA 0.066 4.384 4.320 -0.003 0.000 0.280 149 K C -2.214 174.373 176.600 -0.021 0.000 1.045 149 K CA -1.217 55.060 56.287 -0.017 0.000 1.059 149 K CB 0.696 33.183 32.500 -0.022 0.000 0.901 149 K HN -0.043 nan 8.250 nan 0.000 0.475 150 P HA 0.058 nan 4.420 nan 0.000 0.272 150 P C -1.404 175.873 177.300 -0.039 0.000 1.230 150 P CA -0.319 62.773 63.100 -0.014 0.000 0.788 150 P CB 1.160 32.874 31.700 0.023 0.000 0.949 151 A N 0.999 123.754 122.820 -0.109 0.000 2.414 151 A HA 0.677 4.995 4.320 -0.003 0.000 0.306 151 A C -0.339 177.071 177.584 -0.290 0.000 1.054 151 A CA -0.473 51.468 52.037 -0.161 0.000 0.724 151 A CB 1.477 20.367 19.000 -0.184 0.000 1.267 151 A HN 0.583 nan 8.150 nan 0.000 0.418 152 T N 0.773 115.111 114.554 -0.360 0.000 2.841 152 T HA 0.692 5.040 4.350 -0.003 0.000 0.283 152 T C -0.680 173.697 174.700 -0.539 0.000 1.000 152 T CA -0.441 61.295 62.100 -0.606 0.000 0.977 152 T CB 0.383 68.603 68.868 -1.081 0.000 0.979 152 T HN 0.470 nan 8.240 nan 0.000 0.446 153 I N 3.841 124.070 120.570 -0.569 0.000 2.359 153 I HA 0.443 4.611 4.170 -0.003 0.000 0.294 153 I C -0.807 174.980 176.117 -0.550 0.000 0.987 153 I CA -0.971 60.080 61.300 -0.414 0.000 1.225 153 I CB 1.200 39.053 38.000 -0.244 0.000 1.366 153 I HN 0.611 nan 8.210 nan 0.000 0.466 154 F N 7.089 126.904 119.950 -0.226 0.000 2.444 154 F HA 0.612 5.137 4.527 -0.004 0.000 0.342 154 F C 0.286 176.123 175.800 0.061 0.000 1.121 154 F CA -0.636 57.333 58.000 -0.052 0.000 0.997 154 F CB 1.439 40.391 39.000 -0.079 0.000 1.130 154 F HN 0.307 nan 8.300 nan 0.000 0.454 155 M N 0.644 120.401 119.600 0.262 0.000 2.622 155 M HA 0.467 4.945 4.480 -0.003 0.000 0.276 155 M C -0.556 175.901 176.300 0.261 0.000 1.265 155 M CA -0.793 54.645 55.300 0.230 0.000 0.850 155 M CB 2.206 34.883 32.600 0.129 0.000 1.720 155 M HN 0.570 nan 8.290 nan 0.000 0.465 156 H N 0.014 119.175 119.070 0.152 0.000 2.317 156 H HA 0.232 4.786 4.556 -0.003 0.000 0.304 156 H C -0.345 174.978 175.328 -0.007 0.000 1.067 156 H CA 1.908 58.000 56.048 0.073 0.000 1.352 156 H CB 0.172 29.925 29.762 -0.015 0.000 1.398 156 H HN 0.709 nan 8.280 nan 0.000 0.510 157 H N 1.392 120.441 119.070 -0.036 0.000 2.527 157 H HA 0.234 4.788 4.556 -0.003 0.000 0.321 157 H C -2.188 173.087 175.328 -0.088 0.000 1.087 157 H CA -2.427 53.510 56.048 -0.185 0.000 1.337 157 H CB 0.758 30.399 29.762 -0.203 0.000 1.440 157 H HN 0.323 nan 8.280 nan 0.000 0.490 158 P HA -0.028 nan 4.420 nan 0.000 0.268 158 P C -2.156 175.148 177.300 0.006 0.000 1.204 158 P CA -1.375 61.747 63.100 0.037 0.000 0.768 158 P CB 0.965 32.706 31.700 0.069 0.000 0.842 159 P HA 0.072 nan 4.420 nan 0.000 0.249 159 P C 0.058 177.300 177.300 -0.097 0.000 1.229 159 P CA 0.729 63.772 63.100 -0.095 0.000 0.788 159 P CB 0.186 31.802 31.700 -0.139 0.000 1.072 160 L N -3.674 117.518 121.223 -0.053 0.000 2.469 160 L HA 0.781 5.119 4.340 -0.003 0.000 0.256 160 L C -3.068 173.815 176.870 0.022 0.000 1.006 160 L CA -2.913 51.907 54.840 -0.034 0.000 0.832 160 L CB 1.769 43.788 42.059 -0.065 0.000 1.421 160 L HN -0.437 nan 8.230 nan 0.000 0.410 161 P HA 0.207 nan 4.420 nan 0.000 0.271 161 P C -0.104 177.251 177.300 0.091 0.000 1.220 161 P CA -0.085 63.053 63.100 0.063 0.000 0.768 161 P CB 1.364 33.098 31.700 0.057 0.000 0.848 162 L N 1.704 122.996 121.223 0.116 0.000 2.728 162 L HA 0.277 4.615 4.340 -0.003 0.000 0.238 162 L C 1.636 178.674 176.870 0.279 0.000 1.143 162 L CA 0.421 55.373 54.840 0.188 0.000 0.937 162 L CB -0.301 41.886 42.059 0.214 0.000 1.225 162 L HN 0.701 nan 8.230 nan 0.000 0.507 163 G N 0.703 109.614 108.800 0.185 0.000 2.179 163 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.260 163 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.260 163 G C 0.191 175.050 174.900 -0.068 0.000 0.977 163 G CA 0.268 45.515 45.100 0.245 0.000 0.641 163 G HN 0.540 nan 8.290 nan 0.000 0.533 164 N N 0.534 119.005 118.700 -0.382 0.000 2.399 164 N HA 0.538 5.276 4.740 -0.003 0.000 0.259 164 N C 1.719 177.044 175.510 -0.309 0.000 1.160 164 N CA 0.599 53.230 53.050 -0.699 0.000 0.946 164 N CB 0.417 38.592 38.487 -0.520 0.000 1.156 164 N HN 0.408 nan 8.380 nan 0.000 0.489 165 A N 3.271 125.924 122.820 -0.277 0.000 1.948 165 A HA -0.255 4.063 4.320 -0.003 0.000 0.220 165 A C 2.020 179.543 177.584 -0.102 0.000 1.177 165 A CA 1.408 53.343 52.037 -0.170 0.000 0.636 165 A CB -0.477 18.436 19.000 -0.146 0.000 0.815 165 A HN 0.860 nan 8.150 nan 0.000 0.449 166 Q N -1.763 117.982 119.800 -0.092 0.000 2.096 166 Q HA -0.061 4.277 4.340 -0.003 0.000 0.197 166 Q C 1.872 177.859 176.000 -0.022 0.000 0.964 166 Q CA 1.312 57.085 55.803 -0.050 0.000 0.838 166 Q CB -0.071 28.647 28.738 -0.033 0.000 0.906 166 Q HN 0.566 nan 8.270 nan 0.000 0.444 167 M N 0.055 119.637 119.600 -0.031 0.000 2.486 167 M HA 0.003 4.481 4.480 -0.003 0.000 0.264 167 M C 1.049 177.408 176.300 0.098 0.000 1.125 167 M CA 0.686 56.008 55.300 0.036 0.000 1.144 167 M CB -0.270 32.343 32.600 0.023 0.000 1.353 167 M HN 0.103 nan 8.290 nan 0.000 0.466 168 D N 1.154 121.575 120.400 0.035 0.000 2.097 168 D HA -0.101 4.537 4.640 -0.003 0.000 0.195 168 D C -0.791 175.551 176.300 0.069 0.000 0.989 168 D CA 1.433 55.463 54.000 0.050 0.000 0.827 168 D CB -1.590 39.214 40.800 0.006 0.000 0.966 168 D HN 0.235 nan 8.370 nan 0.000 0.456 169 P HA -0.036 nan 4.420 nan 0.000 0.225 169 P C 1.120 178.478 177.300 0.097 0.000 1.148 169 P CA 0.846 63.981 63.100 0.059 0.000 0.779 169 P CB -0.216 31.506 31.700 0.038 0.000 0.780 170 I N -5.953 114.712 120.570 0.159 0.000 3.877 170 I HA 0.519 4.687 4.170 -0.003 0.000 0.332 170 I C 0.705 176.997 176.117 0.291 0.000 1.525 170 I CA -0.916 60.529 61.300 0.242 0.000 1.146 170 I CB -0.153 38.048 38.000 0.334 0.000 1.137 170 I HN -0.268 nan 8.210 nan 0.000 0.424 171 A N 0.858 123.790 122.820 0.187 0.000 2.275 171 A HA 0.160 4.478 4.320 -0.003 0.000 0.276 171 A C 0.385 177.970 177.584 0.002 0.000 1.232 171 A CA -0.147 51.962 52.037 0.120 0.000 0.814 171 A CB -0.082 18.974 19.000 0.092 0.000 1.145 171 A HN 0.593 nan 8.150 nan 0.000 0.508 172 C N -0.042 119.240 119.300 -0.030 0.000 2.651 172 C HA 0.162 4.620 4.460 -0.003 0.000 0.410 172 C C 1.731 176.679 174.990 -0.070 0.000 1.372 172 C CA 0.250 59.198 59.018 -0.117 0.000 1.707 172 C CB -1.568 26.108 27.740 -0.107 0.000 2.501 172 C HN 0.986 nan 8.230 nan 0.000 0.598 173 E N 2.930 123.117 120.200 -0.023 0.000 2.107 173 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 173 E C 1.127 177.747 176.600 0.033 0.000 0.982 173 E CA 1.249 57.692 56.400 0.072 0.000 0.809 173 E CB 0.046 29.871 29.700 0.209 0.000 0.756 173 E HN 0.956 nan 8.360 nan 0.000 0.459 174 N N -1.323 117.269 118.700 -0.180 0.000 2.538 174 N HA 0.150 4.888 4.740 -0.003 0.000 0.291 174 N C 1.113 176.195 175.510 -0.714 0.000 1.323 174 N CA 0.057 52.807 53.050 -0.500 0.000 0.934 174 N CB 1.040 39.022 38.487 -0.842 0.000 1.255 174 N HN 0.011 nan 8.380 nan 0.000 0.509 175 G N 1.316 109.897 108.800 -0.364 0.000 2.470 175 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.220 175 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.220 175 G C 1.375 176.085 174.900 -0.316 0.000 1.121 175 G CA 0.822 45.744 45.100 -0.298 0.000 0.766 175 G HN 0.756 nan 8.290 nan 0.000 0.553 176 H N 0.541 119.516 119.070 -0.159 0.000 2.460 176 H HA -0.037 4.517 4.556 -0.004 0.000 0.297 176 H C 2.217 177.456 175.328 -0.147 0.000 1.103 176 H CA 1.110 57.067 56.048 -0.152 0.000 1.292 176 H CB -0.310 29.388 29.762 -0.107 0.000 1.376 176 H HN 0.327 nan 8.280 nan 0.000 0.531 177 R N 0.031 120.208 120.500 -0.539 0.000 2.092 177 R HA -0.053 4.285 4.340 -0.003 0.000 0.231 177 R C 2.480 178.671 176.300 -0.181 0.000 1.119 177 R CA 1.047 56.964 56.100 -0.304 0.000 0.970 177 R CB -0.177 29.867 30.300 -0.426 0.000 0.864 177 R HN 0.253 nan 8.270 nan 0.000 0.440 178 L N 0.718 121.814 121.223 -0.213 0.000 2.095 178 L HA -0.074 4.264 4.340 -0.003 0.000 0.204 178 L C 1.952 178.742 176.870 -0.133 0.000 1.080 178 L CA 1.338 56.089 54.840 -0.147 0.000 0.759 178 L CB -0.490 41.474 42.059 -0.159 0.000 0.914 178 L HN 0.009 nan 8.230 nan 0.000 0.439 179 L N 0.110 121.210 121.223 -0.205 0.000 2.051 179 L HA -0.244 4.094 4.340 -0.003 0.000 0.214 179 L C 2.694 179.517 176.870 -0.078 0.000 1.076 179 L CA 2.132 56.801 54.840 -0.286 0.000 0.758 179 L CB -1.734 40.039 42.059 -0.476 0.000 0.890 179 L HN 0.376 nan 8.230 nan 0.000 0.433 180 A N -1.506 121.293 122.820 -0.035 0.000 1.933 180 A HA -0.164 4.153 4.320 -0.003 0.000 0.218 180 A C 2.169 179.769 177.584 0.027 0.000 1.175 180 A CA 1.358 53.406 52.037 0.017 0.000 0.628 180 A CB -0.585 18.428 19.000 0.021 0.000 0.814 180 A HN 0.315 nan 8.150 nan 0.000 0.444 181 L N -0.145 121.101 121.223 0.039 0.000 2.093 181 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 181 L C 2.794 179.755 176.870 0.152 0.000 1.085 181 L CA 1.928 56.847 54.840 0.131 0.000 0.755 181 L CB -0.870 41.265 42.059 0.126 0.000 0.904 181 L HN 0.433 nan 8.230 nan 0.000 0.435 182 V N -2.351 117.614 119.914 0.085 0.000 2.427 182 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 182 V C 2.099 178.255 176.094 0.103 0.000 1.051 182 V CA 1.428 63.788 62.300 0.100 0.000 1.048 182 V CB -0.539 31.342 31.823 0.098 0.000 0.666 182 V HN 0.525 nan 8.190 nan 0.000 0.456 183 E N 0.623 120.888 120.200 0.109 0.000 2.077 183 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 183 E C 2.379 178.951 176.600 -0.046 0.000 0.989 183 E CA 1.711 58.140 56.400 0.049 0.000 0.800 183 E CB -0.263 29.480 29.700 0.071 0.000 0.746 183 E HN 0.687 nan 8.360 nan 0.000 0.452 184 R N 0.234 120.664 120.500 -0.116 0.000 2.075 184 R HA -0.047 4.291 4.340 -0.003 0.000 0.232 184 R C 0.112 176.138 176.300 -0.456 0.000 1.126 184 R CA 0.889 56.765 56.100 -0.374 0.000 0.963 184 R CB 0.098 30.028 30.300 -0.618 0.000 0.858 184 R HN -0.025 nan 8.270 nan 0.000 0.435 185 F N 0.705 120.653 119.950 -0.002 0.000 2.366 185 F HA 0.372 4.897 4.527 -0.004 0.000 0.366 185 F C -1.756 174.027 175.800 -0.029 0.000 1.096 185 F CA -2.673 55.319 58.000 -0.013 0.000 1.060 185 F CB 2.126 41.112 39.000 -0.023 0.000 1.282 185 F HN -0.011 nan 8.300 nan 0.000 0.450 186 P HA -0.115 nan 4.420 nan 0.000 0.230 186 P C 1.671 178.995 177.300 0.040 0.000 1.158 186 P CA 0.864 63.994 63.100 0.049 0.000 0.769 186 P CB 0.327 32.040 31.700 0.022 0.000 0.807 187 S N -0.774 114.968 115.700 0.069 0.000 2.428 187 S HA -0.060 4.408 4.470 -0.003 0.000 0.230 187 S C 0.838 175.415 174.600 -0.038 0.000 1.014 187 S CA 0.039 58.248 58.200 0.014 0.000 0.957 187 S CB -0.774 62.436 63.200 0.016 0.000 0.784 187 S HN 0.004 nan 8.310 nan 0.000 0.499 188 L N 3.205 124.415 121.223 -0.023 0.000 2.407 188 L HA 0.329 4.667 4.340 -0.003 0.000 0.282 188 L C 0.919 177.716 176.870 -0.121 0.000 1.110 188 L CA 0.739 55.523 54.840 -0.093 0.000 0.863 188 L CB 0.687 42.714 42.059 -0.054 0.000 1.207 188 L HN 0.233 nan 8.230 nan 0.000 0.454 189 T N 1.032 115.465 114.554 -0.201 0.000 2.975 189 T HA 0.417 4.764 4.350 -0.003 0.000 0.261 189 T C 0.674 175.163 174.700 -0.351 0.000 0.984 189 T CA -0.412 61.561 62.100 -0.212 0.000 0.911 189 T CB 0.233 69.010 68.868 -0.151 0.000 1.127 189 T HN 0.370 nan 8.240 nan 0.000 0.514 190 R N 0.685 120.867 120.500 -0.530 0.000 2.621 190 R HA 0.671 5.009 4.340 -0.003 0.000 0.284 190 R C -1.585 174.213 176.300 -0.837 0.000 0.998 190 R CA -0.788 54.809 56.100 -0.838 0.000 0.895 190 R CB 1.968 31.531 30.300 -1.229 0.000 1.195 190 R HN 0.323 nan 8.270 nan 0.000 0.450 191 I N 3.412 123.450 120.570 -0.887 0.000 2.468 191 I HA 0.392 4.560 4.170 -0.003 0.000 0.285 191 I C -0.791 174.867 176.117 -0.765 0.000 1.039 191 I CA -0.480 60.408 61.300 -0.687 0.000 1.074 191 I CB 1.294 39.067 38.000 -0.377 0.000 1.228 191 I HN 0.337 nan 8.210 nan 0.000 0.436 192 F N 4.605 124.349 119.950 -0.344 0.000 2.450 192 F HA 0.651 5.176 4.527 -0.004 0.000 0.332 192 F C 0.160 176.014 175.800 0.090 0.000 1.093 192 F CA -0.526 57.428 58.000 -0.077 0.000 1.003 192 F CB 1.618 40.625 39.000 0.011 0.000 1.151 192 F HN 0.356 nan 8.300 nan 0.000 0.474 193 C N 0.935 120.438 119.300 0.339 0.000 2.994 193 C HA 0.833 5.291 4.460 -0.003 0.000 0.304 193 C C 0.838 175.931 174.990 0.171 0.000 1.273 193 C CA -0.771 58.371 59.018 0.207 0.000 1.537 193 C CB 1.195 28.988 27.740 0.087 0.000 2.001 193 C HN 1.036 nan 8.230 nan 0.000 0.471 194 G N -0.659 108.164 108.800 0.038 0.000 3.365 194 G HA2 0.453 4.411 3.960 -0.003 0.000 0.185 194 G HA3 0.453 4.411 3.960 -0.003 0.000 0.185 194 G C 0.452 175.247 174.900 -0.175 0.000 1.565 194 G CA 1.256 46.319 45.100 -0.061 0.000 0.984 194 G HN 1.135 nan 8.290 nan 0.000 0.604 195 H N -1.231 117.558 119.070 -0.468 0.000 4.919 195 H HA -0.224 4.330 4.556 -0.003 0.000 0.068 195 H C 1.826 177.210 175.328 0.095 0.000 0.578 195 H CA 2.379 58.242 56.048 -0.308 0.000 1.013 195 H CB -1.248 28.177 29.762 -0.561 0.000 0.454 195 H HN 0.377 nan 8.280 nan 0.000 0.774 196 N N 1.063 119.802 118.700 0.066 0.000 2.457 196 N HA -0.001 4.737 4.740 -0.003 0.000 0.180 196 N C -0.341 175.274 175.510 0.175 0.000 1.050 196 N CA 1.104 54.207 53.050 0.090 0.000 0.906 196 N CB -0.081 38.476 38.487 0.117 0.000 0.968 196 N HN 0.656 nan 8.380 nan 0.000 0.445 197 H N -0.854 118.184 119.070 -0.054 0.000 2.604 197 H HA -0.158 4.395 4.556 -0.004 0.000 0.321 197 H C -0.570 174.744 175.328 -0.023 0.000 1.132 197 H CA 0.792 56.795 56.048 -0.075 0.000 1.129 197 H CB -1.471 28.199 29.762 -0.153 0.000 1.526 197 H HN 0.140 nan 8.280 nan 0.000 0.415 198 S N 0.739 116.488 115.700 0.082 0.000 2.579 198 S HA 0.177 4.645 4.470 -0.003 0.000 0.290 198 S C -1.052 173.590 174.600 0.071 0.000 1.123 198 S CA -0.978 57.276 58.200 0.090 0.000 0.894 198 S CB 1.493 64.779 63.200 0.145 0.000 1.095 198 S HN 0.300 nan 8.310 nan 0.000 0.450 199 L N 5.361 126.616 121.223 0.054 0.000 2.363 199 L HA 0.515 4.853 4.340 -0.003 0.000 0.286 199 L C -0.023 176.888 176.870 0.068 0.000 1.106 199 L CA 0.698 55.571 54.840 0.054 0.000 0.859 199 L CB -0.114 41.965 42.059 0.033 0.000 1.223 199 L HN 0.928 nan 8.230 nan 0.000 0.446 200 T N 6.202 120.812 114.554 0.093 0.000 2.881 200 T HA 0.618 4.966 4.350 -0.003 0.000 0.291 200 T C -0.417 174.338 174.700 0.091 0.000 0.990 200 T CA -0.769 61.386 62.100 0.091 0.000 0.976 200 T CB 0.918 69.876 68.868 0.149 0.000 0.970 200 T HN 0.614 nan 8.240 nan 0.000 0.438 201 M N 3.073 122.712 119.600 0.066 0.000 2.535 201 M HA 0.808 5.286 4.480 -0.003 0.000 0.314 201 M C -0.814 175.513 176.300 0.044 0.000 1.153 201 M CA -0.654 54.684 55.300 0.063 0.000 0.924 201 M CB 2.266 34.911 32.600 0.075 0.000 1.710 201 M HN 0.599 nan 8.290 nan 0.000 0.451 202 T N 0.221 114.795 114.554 0.034 0.000 2.731 202 T HA 0.398 4.746 4.350 -0.003 0.000 0.300 202 T C -2.141 172.571 174.700 0.020 0.000 1.283 202 T CA -0.475 61.646 62.100 0.034 0.000 1.005 202 T CB 2.254 71.155 68.868 0.056 0.000 1.420 202 T HN 0.850 nan 8.240 nan 0.000 0.503 203 Q N 1.780 121.601 119.800 0.036 0.000 2.285 203 Q HA 0.379 4.717 4.340 -0.003 0.000 0.269 203 Q C -2.314 173.737 176.000 0.084 0.000 1.030 203 Q CA -0.615 55.204 55.803 0.027 0.000 0.788 203 Q CB 1.838 30.575 28.738 -0.001 0.000 1.266 203 Q HN 0.811 nan 8.270 nan 0.000 0.438 204 Y N 5.945 126.211 120.300 -0.056 0.000 2.326 204 Y HA 0.389 4.937 4.550 -0.004 0.000 0.329 204 Y C 0.412 176.282 175.900 -0.050 0.000 0.973 204 Y CA -0.157 57.916 58.100 -0.046 0.000 1.162 204 Y CB 0.692 39.124 38.460 -0.047 0.000 1.147 204 Y HN 0.884 nan 8.280 nan 0.000 0.456 205 R N 1.300 121.593 120.500 -0.345 0.000 3.707 205 R HA -0.322 4.016 4.340 -0.003 0.000 0.504 205 R C 1.307 177.556 176.300 -0.085 0.000 0.241 205 R CA 1.743 57.722 56.100 -0.201 0.000 1.576 205 R CB -1.301 28.902 30.300 -0.161 0.000 0.924 205 R HN 0.825 nan 8.270 nan 0.000 0.597 206 Q N 2.344 122.114 119.800 -0.050 0.000 2.403 206 Q HA 0.302 4.640 4.340 -0.003 0.000 0.203 206 Q C 0.130 176.097 176.000 -0.055 0.000 0.932 206 Q CA 1.089 56.866 55.803 -0.043 0.000 0.945 206 Q CB 0.489 29.207 28.738 -0.034 0.000 1.045 206 Q HN 0.515 nan 8.270 nan 0.000 0.511 207 A N 2.448 125.243 122.820 -0.042 0.000 2.309 207 A HA 0.448 4.766 4.320 -0.003 0.000 0.290 207 A C -0.314 177.207 177.584 -0.105 0.000 1.206 207 A CA -0.687 51.292 52.037 -0.097 0.000 0.850 207 A CB 0.329 19.274 19.000 -0.091 0.000 1.118 207 A HN 0.364 nan 8.150 nan 0.000 0.523 208 L N 4.613 125.729 121.223 -0.178 0.000 2.319 208 L HA 0.536 4.874 4.340 -0.003 0.000 0.280 208 L C -0.587 176.091 176.870 -0.319 0.000 1.099 208 L CA -0.126 54.604 54.840 -0.184 0.000 0.828 208 L CB -0.324 41.649 42.059 -0.144 0.000 1.150 208 L HN 0.543 nan 8.230 nan 0.000 0.442 209 I N 4.564 125.009 120.570 -0.208 0.000 2.418 209 I HA 0.371 4.539 4.170 -0.003 0.000 0.287 209 I C -0.143 175.907 176.117 -0.112 0.000 1.008 209 I CA -0.268 60.896 61.300 -0.227 0.000 1.104 209 I CB 1.735 39.659 38.000 -0.126 0.000 1.264 209 I HN 0.670 nan 8.210 nan 0.000 0.438 210 S N 3.701 119.346 115.700 -0.092 0.000 2.541 210 S HA 0.643 5.111 4.470 -0.003 0.000 0.280 210 S C -0.296 174.420 174.600 0.192 0.000 1.112 210 S CA -0.506 57.765 58.200 0.120 0.000 0.925 210 S CB 1.613 64.995 63.200 0.304 0.000 1.067 210 S HN 0.713 nan 8.310 nan 0.000 0.479 211 T N 2.029 116.675 114.554 0.153 0.000 2.902 211 T HA 0.752 5.100 4.350 -0.003 0.000 0.280 211 T C -0.420 174.349 174.700 0.114 0.000 0.992 211 T CA -0.638 61.543 62.100 0.136 0.000 1.015 211 T CB 0.709 69.642 68.868 0.108 0.000 1.044 211 T HN 0.339 nan 8.240 nan 0.000 0.520 212 L N 2.004 123.255 121.223 0.047 0.000 2.330 212 L HA 0.572 4.910 4.340 -0.003 0.000 0.271 212 L C -2.318 174.513 176.870 -0.065 0.000 1.013 212 L CA -2.375 52.438 54.840 -0.044 0.000 0.816 212 L CB 1.744 43.695 42.059 -0.179 0.000 1.287 212 L HN 0.527 nan 8.230 nan 0.000 0.435 213 P HA 0.136 nan 4.420 nan 0.000 0.269 213 P C -0.285 176.915 177.300 -0.165 0.000 1.215 213 P CA -0.283 62.769 63.100 -0.081 0.000 0.780 213 P CB 0.437 32.102 31.700 -0.058 0.000 0.898 214 G N 0.130 108.795 108.800 -0.225 0.000 2.569 214 G HA2 0.236 4.194 3.960 -0.003 0.000 0.249 214 G HA3 0.236 4.194 3.960 -0.003 0.000 0.249 214 G C 1.081 175.890 174.900 -0.153 0.000 1.216 214 G CA -0.130 44.786 45.100 -0.306 0.000 0.845 214 G HN 0.531 nan 8.290 nan 0.000 0.568 215 T N -1.900 112.574 114.554 -0.134 0.000 3.035 215 T HA -0.006 4.342 4.350 -0.003 0.000 0.268 215 T C 1.483 176.149 174.700 -0.058 0.000 1.109 215 T CA 1.351 63.398 62.100 -0.088 0.000 1.119 215 T CB -0.053 68.755 68.868 -0.099 0.000 0.900 215 T HN 0.198 nan 8.240 nan 0.000 0.503 216 V N 0.730 120.625 119.914 -0.031 0.000 4.791 216 V HA 0.267 4.385 4.120 -0.003 0.000 0.158 216 V C 0.749 176.906 176.094 0.105 0.000 1.013 216 V CA -0.386 61.937 62.300 0.038 0.000 1.393 216 V CB -0.556 31.293 31.823 0.043 0.000 2.056 216 V HN 0.632 nan 8.190 nan 0.000 0.477 217 H N 2.049 121.123 119.070 0.006 0.000 2.551 217 H HA 0.603 5.157 4.556 -0.004 0.000 0.358 217 H C -1.078 174.369 175.328 0.199 0.000 1.151 217 H CA -0.459 55.639 56.048 0.083 0.000 1.374 217 H CB 0.815 30.599 29.762 0.036 0.000 1.473 217 H HN 0.372 nan 8.280 nan 0.000 0.574 218 Q N 1.438 121.315 119.800 0.128 0.000 2.297 218 Q HA 0.466 4.804 4.340 -0.003 0.000 0.269 218 Q C -0.392 175.672 176.000 0.106 0.000 1.051 218 Q CA -1.223 54.642 55.803 0.103 0.000 0.869 218 Q CB 2.975 31.769 28.738 0.094 0.000 1.346 218 Q HN 0.573 nan 8.270 nan 0.000 0.457 219 V N 0.590 120.561 119.914 0.094 0.000 2.487 219 V HA 0.582 4.700 4.120 -0.003 0.000 0.298 219 V C -2.551 173.614 176.094 0.118 0.000 1.028 219 V CA -2.164 60.194 62.300 0.096 0.000 0.860 219 V CB 1.917 33.755 31.823 0.025 0.000 0.991 219 V HN 0.583 nan 8.190 nan 0.000 0.427 220 P HA 0.151 nan 4.420 nan 0.000 0.271 220 P C -1.278 176.129 177.300 0.179 0.000 1.218 220 P CA 0.013 63.186 63.100 0.122 0.000 0.780 220 P CB 0.472 32.202 31.700 0.049 0.000 0.901 221 Y N 2.170 122.508 120.300 0.063 0.000 2.365 221 Y HA 0.337 4.885 4.550 -0.003 0.000 0.340 221 Y C -0.517 175.436 175.900 0.088 0.000 1.016 221 Y CA -0.185 57.963 58.100 0.079 0.000 1.196 221 Y CB 0.389 38.892 38.460 0.072 0.000 1.167 221 Y HN 0.354 nan 8.280 nan 0.000 0.509 222 C N 6.094 125.445 119.300 0.086 0.000 2.507 222 C HA 0.205 4.662 4.460 -0.003 0.000 0.319 222 C C 1.206 176.210 174.990 0.024 0.000 1.208 222 C CA -0.583 58.521 59.018 0.143 0.000 1.619 222 C CB 1.222 29.041 27.740 0.131 0.000 2.230 222 C HN 0.983 nan 8.230 nan 0.000 0.492 223 H N 0.988 120.108 119.070 0.083 0.000 2.486 223 H HA 0.129 4.683 4.556 -0.003 0.000 0.287 223 H C 1.497 176.841 175.328 0.027 0.000 1.010 223 H CA 1.500 57.582 56.048 0.057 0.000 1.324 223 H CB 0.556 30.425 29.762 0.178 0.000 1.446 223 H HN 0.758 nan 8.280 nan 0.000 0.537 224 A N 0.050 122.895 122.820 0.042 0.000 2.508 224 A HA 0.142 4.460 4.320 -0.003 0.000 0.250 224 A C -0.382 177.207 177.584 0.008 0.000 1.208 224 A CA -0.214 51.818 52.037 -0.008 0.000 0.960 224 A CB 0.586 19.631 19.000 0.076 0.000 1.099 224 A HN 0.255 nan 8.150 nan 0.000 0.542 225 D N -1.172 119.248 120.400 0.033 0.000 2.391 225 D HA 0.448 5.086 4.640 -0.003 0.000 0.245 225 D C 0.491 176.798 176.300 0.011 0.000 1.069 225 D CA 0.118 54.149 54.000 0.051 0.000 0.831 225 D CB 1.891 42.774 40.800 0.138 0.000 1.204 225 D HN -0.105 nan 8.370 nan 0.000 0.503 226 T N 1.812 116.345 114.554 -0.035 0.000 3.044 226 T HA 0.040 4.388 4.350 -0.003 0.000 0.250 226 T C -0.300 174.318 174.700 -0.137 0.000 1.081 226 T CA -0.183 61.875 62.100 -0.071 0.000 1.040 226 T CB -0.069 68.763 68.868 -0.059 0.000 0.962 226 T HN 0.378 nan 8.240 nan 0.000 0.506 227 D N 3.772 124.035 120.400 -0.228 0.000 2.658 227 D HA -0.013 4.625 4.640 -0.003 0.000 0.230 227 D C -2.127 173.849 176.300 -0.540 0.000 1.118 227 D CA -0.844 52.869 54.000 -0.478 0.000 0.848 227 D CB 0.799 41.071 40.800 -0.881 0.000 1.160 227 D HN 0.217 nan 8.370 nan 0.000 0.497 228 P HA 0.032 nan 4.420 nan 0.000 0.244 228 P C -0.827 176.385 177.300 -0.147 0.000 1.769 228 P CA -0.294 62.693 63.100 -0.189 0.000 1.102 228 P CB -0.497 31.148 31.700 -0.091 0.000 1.937 229 Y N 2.831 123.131 120.300 -0.001 0.000 2.397 229 Y HA 0.245 4.793 4.550 -0.003 0.000 0.335 229 Y C 1.077 177.011 175.900 0.057 0.000 1.213 229 Y CA 0.208 58.286 58.100 -0.037 0.000 1.391 229 Y CB 0.270 38.704 38.460 -0.044 0.000 1.293 229 Y HN 0.342 nan 8.280 nan 0.000 0.557 230 Y N -0.574 119.840 120.300 0.190 0.000 2.588 230 Y HA 0.761 5.309 4.550 -0.003 0.000 0.343 230 Y C -1.467 174.527 175.900 0.158 0.000 1.065 230 Y CA -1.814 56.372 58.100 0.144 0.000 1.038 230 Y CB 1.668 40.231 38.460 0.172 0.000 1.297 230 Y HN 0.566 nan 8.280 nan 0.000 0.467 231 D N 0.355 120.905 120.400 0.250 0.000 2.652 231 D HA 0.397 5.035 4.640 -0.003 0.000 0.285 231 D C -1.217 175.231 176.300 0.246 0.000 1.173 231 D CA -0.812 53.283 54.000 0.158 0.000 0.981 231 D CB 1.484 42.316 40.800 0.053 0.000 1.440 231 D HN 0.652 nan 8.370 nan 0.000 0.485 232 L N 1.008 122.340 121.223 0.182 0.000 3.073 232 L HA 0.295 4.633 4.340 -0.003 0.000 0.242 232 L C 0.300 177.231 176.870 0.102 0.000 1.317 232 L CA -0.512 54.425 54.840 0.161 0.000 1.081 232 L CB -0.267 41.890 42.059 0.163 0.000 1.456 232 L HN 0.512 nan 8.230 nan 0.000 0.525 233 S N -0.787 114.964 115.700 0.086 0.000 2.576 233 S HA 0.235 4.703 4.470 -0.003 0.000 0.272 233 S C -2.317 172.311 174.600 0.046 0.000 1.352 233 S CA -1.063 57.170 58.200 0.055 0.000 1.021 233 S CB -0.063 63.163 63.200 0.043 0.000 0.887 233 S HN 0.034 nan 8.310 nan 0.000 0.542 234 P HA 0.205 nan 4.420 nan 0.000 0.260 234 P C -0.568 176.733 177.300 0.001 0.000 1.172 234 P CA 0.365 63.473 63.100 0.013 0.000 0.760 234 P CB 0.056 31.757 31.700 0.002 0.000 0.773 235 A N 3.414 126.227 122.820 -0.010 0.000 2.340 235 A HA 0.617 4.935 4.320 -0.003 0.000 0.268 235 A C 0.390 177.952 177.584 -0.038 0.000 1.100 235 A CA 0.195 52.217 52.037 -0.025 0.000 0.803 235 A CB 0.183 19.165 19.000 -0.030 0.000 1.043 235 A HN 0.587 nan 8.150 nan 0.000 0.488 236 S N -0.445 115.229 115.700 -0.044 0.000 2.656 236 S HA 0.736 5.204 4.470 -0.003 0.000 0.273 236 S C -0.302 174.267 174.600 -0.051 0.000 1.168 236 S CA -0.143 58.033 58.200 -0.041 0.000 0.817 236 S CB 0.742 63.915 63.200 -0.046 0.000 1.146 236 S HN 2.120 nan 8.310 nan 0.000 0.475 237 C N 0.071 119.349 119.300 -0.036 0.000 3.161 237 C HA 0.921 5.379 4.460 -0.003 0.000 0.330 237 C C -1.280 173.617 174.990 -0.155 0.000 1.396 237 C CA -0.872 58.087 59.018 -0.099 0.000 1.536 237 C CB 0.182 27.876 27.740 -0.077 0.000 1.978 237 C HN 0.850 nan 8.230 nan 0.000 0.454 238 L N 2.036 123.095 121.223 -0.273 0.000 2.307 238 L HA 0.655 4.993 4.340 -0.003 0.000 0.284 238 L C -0.149 176.365 176.870 -0.593 0.000 1.023 238 L CA -0.506 54.076 54.840 -0.429 0.000 0.810 238 L CB 1.569 43.327 42.059 -0.501 0.000 1.231 238 L HN 0.690 nan 8.230 nan 0.000 0.423 239 M N 3.784 122.913 119.600 -0.785 0.000 2.209 239 M HA 0.333 4.810 4.480 -0.003 0.000 0.355 239 M C -0.773 174.991 176.300 -0.892 0.000 1.171 239 M CA -0.323 54.439 55.300 -0.897 0.000 1.069 239 M CB 0.796 32.595 32.600 -1.335 0.000 1.622 239 M HN 0.506 nan 8.290 nan 0.000 0.459 240 H N 1.609 120.444 119.070 -0.393 0.000 2.481 240 H HA 0.591 5.145 4.556 -0.003 0.000 0.333 240 H C -0.468 174.524 175.328 -0.560 0.000 1.066 240 H CA -0.591 55.195 56.048 -0.437 0.000 1.209 240 H CB 1.780 31.324 29.762 -0.362 0.000 1.445 240 H HN 0.485 nan 8.280 nan 0.000 0.488 241 R N 2.513 122.773 120.500 -0.399 0.000 2.561 241 R HA 0.222 4.560 4.340 -0.003 0.000 0.297 241 R C -1.113 174.976 176.300 -0.351 0.000 0.969 241 R CA -1.100 54.822 56.100 -0.296 0.000 0.879 241 R CB 1.413 31.700 30.300 -0.021 0.000 1.178 241 R HN 0.538 nan 8.270 nan 0.000 0.445 242 Q N 2.894 122.505 119.800 -0.315 0.000 2.307 242 Q HA 0.235 4.573 4.340 -0.003 0.000 0.259 242 Q C -1.370 174.597 176.000 -0.056 0.000 0.998 242 Q CA -0.038 55.667 55.803 -0.163 0.000 0.923 242 Q CB 1.309 29.981 28.738 -0.111 0.000 1.196 242 Q HN 0.374 nan 8.270 nan 0.000 0.416 243 V N 5.812 125.723 119.914 -0.005 0.000 2.284 243 V HA 0.551 4.669 4.120 -0.003 0.000 0.274 243 V C 1.048 177.163 176.094 0.035 0.000 1.023 243 V CA 0.161 62.470 62.300 0.015 0.000 0.808 243 V CB 0.148 31.984 31.823 0.021 0.000 1.035 243 V HN 1.050 nan 8.190 nan 0.000 0.445 244 G N 4.770 113.588 108.800 0.031 0.000 2.665 244 G HA2 -0.402 3.556 3.960 -0.003 0.000 0.326 244 G HA3 -0.402 3.556 3.960 -0.003 0.000 0.326 244 G C 0.869 175.802 174.900 0.055 0.000 1.231 244 G CA 1.111 46.234 45.100 0.039 0.000 0.992 244 G HN 0.678 nan 8.290 nan 0.000 0.549 245 E N 0.690 120.925 120.200 0.059 0.000 2.481 245 E HA 0.181 4.529 4.350 -0.003 0.000 0.195 245 E C 0.890 177.550 176.600 0.101 0.000 1.047 245 E CA 0.476 56.919 56.400 0.072 0.000 0.867 245 E CB 0.082 29.815 29.700 0.055 0.000 0.858 245 E HN 0.379 nan 8.360 nan 0.000 0.513 246 Q N 0.019 119.882 119.800 0.105 0.000 2.278 246 Q HA 0.111 4.449 4.340 -0.003 0.000 0.257 246 Q C -0.886 175.238 176.000 0.207 0.000 0.928 246 Q CA -0.411 55.480 55.803 0.146 0.000 0.932 246 Q CB 0.749 29.555 28.738 0.114 0.000 1.221 246 Q HN 0.277 nan 8.270 nan 0.000 0.434 247 W N 5.524 126.867 121.300 0.070 0.000 2.388 247 W HA 0.387 5.044 4.660 -0.004 0.000 0.308 247 W C -0.997 175.604 176.519 0.136 0.000 1.263 247 W CA -0.686 56.718 57.345 0.099 0.000 1.286 247 W CB 0.474 29.991 29.460 0.096 0.000 1.294 247 W HN 0.329 nan 8.180 nan 0.000 0.493 248 V N 5.367 125.403 119.914 0.204 0.000 2.513 248 V HA 0.701 4.818 4.120 -0.003 0.000 0.299 248 V C -0.688 175.566 176.094 0.267 0.000 1.035 248 V CA -0.438 62.025 62.300 0.271 0.000 0.889 248 V CB 1.926 33.860 31.823 0.184 0.000 0.988 248 V HN 0.428 nan 8.190 nan 0.000 0.440 249 S N 5.778 121.686 115.700 0.346 0.000 2.473 249 S HA 0.792 5.260 4.470 -0.003 0.000 0.307 249 S C -1.150 173.553 174.600 0.172 0.000 1.094 249 S CA -0.413 57.909 58.200 0.203 0.000 1.070 249 S CB 1.225 64.628 63.200 0.339 0.000 1.019 249 S HN 1.052 nan 8.310 nan 0.000 0.480 250 Y N 0.364 120.639 120.300 -0.042 0.000 2.512 250 Y HA 0.643 5.191 4.550 -0.003 0.000 0.348 250 Y C -0.420 175.454 175.900 -0.043 0.000 0.990 250 Y CA -1.301 56.785 58.100 -0.024 0.000 1.033 250 Y CB 0.916 39.369 38.460 -0.012 0.000 1.259 250 Y HN 0.524 nan 8.280 nan 0.000 0.461 251 Q N 3.394 123.268 119.800 0.123 0.000 2.288 251 Q HA 0.132 4.470 4.340 -0.003 0.000 0.258 251 Q C -1.255 174.817 176.000 0.119 0.000 0.957 251 Q CA -0.405 55.421 55.803 0.038 0.000 0.919 251 Q CB 0.510 29.261 28.738 0.022 0.000 1.185 251 Q HN 0.906 nan 8.270 nan 0.000 0.408 252 H N 3.194 122.240 119.070 -0.040 0.000 2.551 252 H HA 0.198 4.752 4.556 -0.003 0.000 0.321 252 H C -1.116 174.210 175.328 -0.002 0.000 1.028 252 H CA -0.332 55.723 56.048 0.012 0.000 1.215 252 H CB 1.623 31.369 29.762 -0.028 0.000 1.414 252 H HN 0.658 nan 8.280 nan 0.000 0.480 253 S N 4.340 119.827 115.700 -0.355 0.000 2.533 253 S HA 0.072 4.540 4.470 -0.003 0.000 0.282 253 S C 1.230 175.726 174.600 -0.172 0.000 1.304 253 S CA -0.486 57.590 58.200 -0.208 0.000 1.063 253 S CB 0.142 63.226 63.200 -0.192 0.000 0.881 253 S HN 0.715 nan 8.310 nan 0.000 0.493 254 L N 3.930 125.112 121.223 -0.069 0.000 2.667 254 L HA 0.349 4.687 4.340 -0.003 0.000 0.232 254 L C 1.092 177.853 176.870 -0.182 0.000 1.138 254 L CA -0.293 54.508 54.840 -0.066 0.000 0.921 254 L CB -0.401 41.638 42.059 -0.033 0.000 1.180 254 L HN 0.657 nan 8.230 nan 0.000 0.487 255 A N -0.959 121.797 122.820 -0.107 0.000 2.271 255 A HA 0.408 4.726 4.320 -0.003 0.000 0.288 255 A C -0.492 176.962 177.584 -0.217 0.000 1.094 255 A CA -0.326 51.626 52.037 -0.143 0.000 0.828 255 A CB 0.191 19.220 19.000 0.047 0.000 1.091 255 A HN 0.196 nan 8.150 nan 0.000 0.493 256 H N 0.726 119.817 119.070 0.035 0.000 2.597 256 H HA 0.455 5.009 4.556 -0.004 0.000 0.303 256 H C -1.161 174.120 175.328 -0.078 0.000 1.057 256 H CA 0.241 56.209 56.048 -0.133 0.000 1.261 256 H CB 0.194 29.899 29.762 -0.096 0.000 1.397 256 H HN 0.629 nan 8.280 nan 0.000 0.461 257 Y N -0.045 120.297 120.300 0.071 0.000 2.633 257 Y HA 0.724 5.271 4.550 -0.004 0.000 0.339 257 Y C -0.177 175.727 175.900 0.007 0.000 1.045 257 Y CA -1.804 56.321 58.100 0.041 0.000 1.098 257 Y CB 0.479 38.952 38.460 0.020 0.000 1.296 257 Y HN 0.534 nan 8.280 nan 0.000 0.494 258 A N 1.111 124.071 122.820 0.233 0.000 2.425 258 A HA 0.654 4.971 4.320 -0.003 0.000 0.249 258 A C 0.732 178.250 177.584 -0.110 0.000 1.084 258 A CA 0.608 52.699 52.037 0.089 0.000 0.781 258 A CB -0.925 18.270 19.000 0.325 0.000 1.019 258 A HN 2.150 nan 8.150 nan 0.000 0.490 259 G N 1.674 110.037 108.800 -0.728 0.000 2.498 259 G HA2 0.198 4.156 3.960 -0.003 0.000 0.651 259 G HA3 0.198 4.156 3.960 -0.003 0.000 0.651 259 G C -2.733 171.888 174.900 -0.465 0.000 1.284 259 G CA -0.331 44.105 45.100 -1.108 0.000 0.950 259 G HN 1.047 nan 8.290 nan 0.000 0.511 260 P HA 0.623 nan 4.420 nan 0.000 0.278 260 P C -0.438 176.637 177.300 -0.374 0.000 1.266 260 P CA -0.460 62.507 63.100 -0.221 0.000 0.807 260 P CB 0.786 32.489 31.700 0.004 0.000 1.094 261 W N -0.466 120.876 121.300 0.069 0.000 2.894 261 W HA 0.476 5.136 4.660 -0.000 0.000 0.345 261 W C -0.478 176.078 176.519 0.062 0.000 1.152 261 W CA -0.753 56.624 57.345 0.054 0.000 1.089 261 W CB 1.301 30.787 29.460 0.044 0.000 1.454 261 W HN 0.091 nan 8.180 nan 0.000 0.589 262 L N 1.370 122.773 121.223 0.300 0.000 2.309 262 L HA 0.263 4.601 4.340 -0.003 0.000 0.282 262 L C -0.287 176.701 176.870 0.197 0.000 1.036 262 L CA -1.091 53.875 54.840 0.209 0.000 0.806 262 L CB 0.935 43.078 42.059 0.141 0.000 1.220 262 L HN 0.295 nan 8.230 nan 0.000 0.429 263 Y N 3.410 123.761 120.300 0.085 0.000 2.511 263 Y HA 0.082 4.630 4.550 -0.003 0.000 0.332 263 Y C -0.191 175.730 175.900 0.035 0.000 1.177 263 Y CA 0.254 58.384 58.100 0.050 0.000 1.422 263 Y CB 0.594 39.077 38.460 0.038 0.000 1.271 263 Y HN 0.502 nan 8.280 nan 0.000 0.550 264 D N 5.320 125.297 120.400 -0.706 0.000 2.863 264 D HA 0.095 4.732 4.640 -0.003 0.000 0.245 264 D C 0.035 175.895 176.300 -0.733 0.000 1.211 264 D CA -0.344 53.367 54.000 -0.482 0.000 0.888 264 D CB 1.851 42.518 40.800 -0.221 0.000 1.483 264 D HN 0.901 nan 8.370 nan 0.000 0.533 265 E N 2.252 122.184 120.200 -0.447 0.000 2.153 265 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 265 E C 1.381 177.879 176.600 -0.170 0.000 0.988 265 E CA 0.884 57.132 56.400 -0.253 0.000 0.811 265 E CB 0.248 29.950 29.700 0.003 0.000 0.746 265 E HN 0.425 nan 8.360 nan 0.000 0.466 266 N N 0.264 118.879 118.700 -0.142 0.000 2.270 266 N HA -0.097 4.641 4.740 -0.003 0.000 0.181 266 N C 1.579 177.022 175.510 -0.112 0.000 1.016 266 N CA 0.911 53.903 53.050 -0.096 0.000 0.870 266 N CB 0.048 38.494 38.487 -0.068 0.000 0.979 266 N HN 0.119 nan 8.380 nan 0.000 0.431 267 I N -0.829 119.645 120.570 -0.161 0.000 2.406 267 I HA -0.128 4.040 4.170 -0.003 0.000 0.249 267 I C 2.314 178.337 176.117 -0.157 0.000 1.122 267 I CA 0.432 61.641 61.300 -0.152 0.000 1.431 267 I CB -0.344 37.557 38.000 -0.165 0.000 1.087 267 I HN 0.186 nan 8.210 nan 0.000 0.424 268 S N -0.154 115.414 115.700 -0.221 0.000 2.353 268 S HA -0.150 4.318 4.470 -0.003 0.000 0.222 268 S C 0.992 175.559 174.600 -0.055 0.000 1.035 268 S CA 1.096 59.216 58.200 -0.133 0.000 1.025 268 S CB -0.076 63.044 63.200 -0.132 0.000 0.902 268 S HN 0.489 nan 8.310 nan 0.000 0.440 269 C N 3.045 122.314 119.300 -0.051 0.000 2.816 269 C HA 0.518 4.976 4.460 -0.003 0.000 0.255 269 C C -2.554 172.416 174.990 -0.032 0.000 1.141 269 C CA -1.691 57.311 59.018 -0.025 0.000 1.554 269 C CB 0.118 27.858 27.740 -0.000 0.000 1.778 269 C HN 0.439 nan 8.230 nan 0.000 0.429 270 P HA 0.285 nan 4.420 nan 0.000 0.269 270 P C 0.385 177.671 177.300 -0.023 0.000 1.209 270 P CA 0.559 63.638 63.100 -0.035 0.000 0.776 270 P CB 0.690 32.367 31.700 -0.037 0.000 0.876 271 T N 0.000 114.542 114.554 -0.020 0.000 3.816 271 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 271 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658