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 3d03_1_D 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 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.063 55.300 -0.394 0.000 0.988 1 M CB 0.000 32.204 32.600 -0.661 0.000 1.302 2 L N 5.821 126.858 121.223 -0.310 0.000 2.376 2 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 2 L C -2.098 174.609 176.870 -0.272 0.000 0.987 2 L CA -0.395 54.294 54.840 -0.252 0.000 0.828 2 L CB 1.691 43.672 42.059 -0.130 0.000 1.249 2 L HN 0.671 nan 8.230 nan 0.000 0.409 3 L N 4.590 125.657 121.223 -0.260 0.000 2.329 3 L HA 0.798 5.138 4.340 -0.000 0.000 0.279 3 L C 0.061 176.822 176.870 -0.183 0.000 1.014 3 L CA -0.710 54.036 54.840 -0.157 0.000 0.814 3 L CB 1.478 43.536 42.059 -0.002 0.000 1.257 3 L HN 0.761 nan 8.230 nan 0.000 0.424 4 A N 2.078 124.774 122.820 -0.206 0.000 2.274 4 A HA 0.537 4.857 4.320 -0.000 0.000 0.309 4 A C -0.960 176.583 177.584 -0.069 0.000 1.226 4 A CA -0.219 51.681 52.037 -0.228 0.000 0.853 4 A CB -0.059 18.747 19.000 -0.324 0.000 1.146 4 A HN 0.717 nan 8.150 nan 0.000 0.518 5 H N 3.273 122.238 119.070 -0.176 0.000 2.708 5 H HA 0.606 5.162 4.556 -0.000 0.000 0.320 5 H C -0.684 174.608 175.328 -0.061 0.000 0.991 5 H CA -1.158 54.857 56.048 -0.055 0.000 1.243 5 H CB 0.521 30.327 29.762 0.073 0.000 1.446 5 H HN 0.682 nan 8.280 nan 0.000 0.502 6 I N 1.110 121.790 120.570 0.183 0.000 2.910 6 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 6 I C -0.602 175.567 176.117 0.087 0.000 1.043 6 I CA -0.950 60.369 61.300 0.032 0.000 1.053 6 I CB 2.245 40.249 38.000 0.006 0.000 1.242 6 I HN 0.428 nan 8.210 nan 0.000 0.452 7 S N 0.776 116.470 115.700 -0.011 0.000 2.579 7 S HA 0.392 4.862 4.470 -0.000 0.000 0.272 7 S C -1.354 173.204 174.600 -0.070 0.000 1.141 7 S CA -0.377 57.833 58.200 0.017 0.000 0.843 7 S CB 1.172 64.368 63.200 -0.007 0.000 1.122 7 S HN 0.926 nan 8.310 nan 0.000 0.468 8 D N 1.067 121.450 120.400 -0.028 0.000 2.737 8 D HA -0.144 4.496 4.640 -0.000 0.000 0.238 8 D C 1.114 177.412 176.300 -0.003 0.000 1.157 8 D CA 1.194 55.157 54.000 -0.062 0.000 0.694 8 D CB -1.172 39.384 40.800 -0.407 0.000 1.021 8 D HN 0.593 nan 8.370 nan 0.000 0.420 9 T N -3.804 110.692 114.554 -0.098 0.000 2.904 9 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 9 T C 1.023 175.562 174.700 -0.267 0.000 1.059 9 T CA 1.097 63.031 62.100 -0.277 0.000 1.137 9 T CB -0.090 68.515 68.868 -0.438 0.000 0.879 9 T HN 0.603 nan 8.240 nan 0.000 0.467 10 H N 0.724 119.660 119.070 -0.224 0.000 2.741 10 H HA -0.123 4.433 4.556 -0.000 0.000 0.305 10 H C -0.670 174.531 175.328 -0.212 0.000 1.169 10 H CA 0.497 56.442 56.048 -0.172 0.000 1.144 10 H CB -2.311 27.395 29.762 -0.094 0.000 1.397 10 H HN 0.431 nan 8.280 nan 0.000 0.409 11 F N 0.711 120.606 119.950 -0.091 0.000 2.642 11 F HA -0.044 4.483 4.527 -0.000 0.000 0.371 11 F C 1.620 177.332 175.800 -0.146 0.000 1.120 11 F CA 1.094 59.019 58.000 -0.125 0.000 1.331 11 F CB 0.401 39.303 39.000 -0.164 0.000 1.044 11 F HN 0.034 nan 8.300 nan 0.000 0.594 12 R N 0.679 121.228 120.500 0.081 0.000 2.923 12 R HA 0.471 4.811 4.340 -0.000 0.000 0.252 12 R C -0.288 176.008 176.300 -0.007 0.000 1.130 12 R CA -0.817 55.278 56.100 -0.008 0.000 1.043 12 R CB 1.497 31.762 30.300 -0.059 0.000 1.205 12 R HN 0.706 nan 8.270 nan 0.000 0.495 13 S N 0.158 115.840 115.700 -0.031 0.000 2.608 13 S HA 0.216 4.686 4.470 -0.000 0.000 0.261 13 S C 0.401 174.989 174.600 -0.020 0.000 1.314 13 S CA -0.628 57.551 58.200 -0.035 0.000 0.992 13 S CB 0.697 63.878 63.200 -0.031 0.000 0.935 13 S HN 0.472 nan 8.310 nan 0.000 0.564 14 R N 0.193 120.679 120.500 -0.023 0.000 2.480 14 R HA 0.342 4.682 4.340 -0.000 0.000 0.303 14 R C 1.537 177.833 176.300 -0.005 0.000 0.985 14 R CA 1.376 57.468 56.100 -0.013 0.000 1.051 14 R CB -0.848 29.442 30.300 -0.016 0.000 0.935 14 R HN 1.215 nan 8.270 nan 0.000 0.410 15 G N 2.623 111.423 108.800 -0.000 0.000 2.168 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 15 G C -0.221 174.679 174.900 0.001 0.000 0.977 15 G CA 0.325 45.426 45.100 0.003 0.000 0.659 15 G HN 0.567 nan 8.290 nan 0.000 0.533 16 E N 0.279 120.475 120.200 -0.007 0.000 2.248 16 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 16 E C 0.391 176.970 176.600 -0.035 0.000 1.008 16 E CA -0.353 56.038 56.400 -0.015 0.000 0.856 16 E CB 1.181 30.868 29.700 -0.021 0.000 1.120 16 E HN 0.447 nan 8.360 nan 0.000 0.397 17 K N 0.854 121.225 120.400 -0.049 0.000 2.208 17 K HA 0.414 4.734 4.320 -0.000 0.000 0.247 17 K C -0.135 176.346 176.600 -0.197 0.000 0.953 17 K CA -0.914 55.309 56.287 -0.106 0.000 0.837 17 K CB 1.803 34.265 32.500 -0.063 0.000 1.131 17 K HN 0.278 nan 8.250 nan 0.000 0.431 18 L N 4.282 125.283 121.223 -0.369 0.000 2.418 18 L HA -0.012 4.328 4.340 -0.000 0.000 0.274 18 L C -0.491 175.952 176.870 -0.711 0.000 1.135 18 L CA 0.403 54.842 54.840 -0.667 0.000 0.870 18 L CB -0.297 41.192 42.059 -0.950 0.000 1.154 18 L HN 0.764 nan 8.230 nan 0.000 0.462 19 Y N 2.668 122.820 120.300 -0.247 0.000 4.753 19 Y HA -0.263 4.287 4.550 -0.000 0.000 0.232 19 Y C 1.454 177.387 175.900 0.055 0.000 1.029 19 Y CA 0.971 58.997 58.100 -0.123 0.000 1.996 19 Y CB -2.343 36.008 38.460 -0.180 0.000 1.602 19 Y HN 0.871 nan 8.280 nan 0.000 0.621 20 G N -0.945 107.912 108.800 0.095 0.000 2.205 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 20 G C 0.516 175.556 174.900 0.232 0.000 0.980 20 G CA 0.533 45.728 45.100 0.159 0.000 0.632 20 G HN 1.143 nan 8.290 nan 0.000 0.533 21 F N -1.277 118.701 119.950 0.047 0.000 2.912 21 F HA 0.571 5.098 4.527 -0.000 0.000 0.357 21 F C 0.395 176.209 175.800 0.023 0.000 1.003 21 F CA -1.085 56.943 58.000 0.045 0.000 1.132 21 F CB 0.338 39.385 39.000 0.077 0.000 1.055 21 F HN 0.072 nan 8.300 nan 0.000 0.572 22 I N 3.341 123.591 120.570 -0.533 0.000 2.297 22 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 22 I C -0.222 175.750 176.117 -0.242 0.000 1.033 22 I CA -0.389 60.683 61.300 -0.380 0.000 1.253 22 I CB 0.593 38.258 38.000 -0.559 0.000 1.396 22 I HN 0.023 nan 8.210 nan 0.000 0.476 23 D N 6.907 127.242 120.400 -0.108 0.000 2.600 23 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 23 D C 1.380 177.628 176.300 -0.087 0.000 1.119 23 D CA -0.104 53.852 54.000 -0.074 0.000 1.051 23 D CB 0.662 41.453 40.800 -0.015 0.000 1.106 23 D HN 0.446 nan 8.370 nan 0.000 0.491 24 V N 1.381 121.205 119.914 -0.150 0.000 2.392 24 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 24 V C 1.812 177.832 176.094 -0.124 0.000 1.059 24 V CA 1.235 63.434 62.300 -0.169 0.000 1.051 24 V CB -0.543 31.136 31.823 -0.241 0.000 0.658 24 V HN 0.236 nan 8.190 nan 0.000 0.455 25 N N 1.779 120.464 118.700 -0.024 0.000 2.084 25 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 25 N C 1.977 177.542 175.510 0.091 0.000 1.030 25 N CA 2.166 55.282 53.050 0.111 0.000 0.849 25 N CB -0.787 37.779 38.487 0.131 0.000 1.012 25 N HN 0.639 nan 8.380 nan 0.000 0.423 26 A N 0.960 123.804 122.820 0.041 0.000 1.873 26 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 26 A C 2.370 179.977 177.584 0.038 0.000 1.186 26 A CA 1.894 53.956 52.037 0.042 0.000 0.616 26 A CB -0.980 18.038 19.000 0.029 0.000 0.823 26 A HN 0.304 nan 8.150 nan 0.000 0.442 27 A N 0.437 123.263 122.820 0.009 0.000 1.883 27 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 27 A C 1.894 179.475 177.584 -0.005 0.000 1.186 27 A CA 2.035 54.074 52.037 0.003 0.000 0.624 27 A CB -0.957 18.026 19.000 -0.027 0.000 0.822 27 A HN 0.704 nan 8.150 nan 0.000 0.444 28 N N -0.175 118.499 118.700 -0.043 0.000 2.244 28 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 28 N C 1.837 177.403 175.510 0.093 0.000 1.016 28 N CA 1.020 54.049 53.050 -0.034 0.000 0.866 28 N CB -0.233 38.107 38.487 -0.245 0.000 0.980 28 N HN 0.508 nan 8.380 nan 0.000 0.430 29 A N 0.816 123.708 122.820 0.119 0.000 1.930 29 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 29 A C 1.936 179.570 177.584 0.083 0.000 1.175 29 A CA 1.402 53.506 52.037 0.111 0.000 0.627 29 A CB -0.429 18.628 19.000 0.094 0.000 0.815 29 A HN 0.233 nan 8.150 nan 0.000 0.443 30 D N 0.212 120.659 120.400 0.079 0.000 2.092 30 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 30 D C 2.011 178.365 176.300 0.090 0.000 0.994 30 D CA 1.815 55.874 54.000 0.097 0.000 0.828 30 D CB -0.366 40.514 40.800 0.134 0.000 0.963 30 D HN 0.152 nan 8.370 nan 0.000 0.450 31 V N 0.596 120.547 119.914 0.063 0.000 2.250 31 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 31 V C 2.889 179.021 176.094 0.063 0.000 1.060 31 V CA 1.766 64.094 62.300 0.047 0.000 1.030 31 V CB -0.769 31.064 31.823 0.016 0.000 0.643 31 V HN 0.117 nan 8.190 nan 0.000 0.445 32 V N -0.468 119.493 119.914 0.079 0.000 2.282 32 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 32 V C 2.580 178.728 176.094 0.090 0.000 1.057 32 V CA 2.563 64.918 62.300 0.091 0.000 1.032 32 V CB -0.678 31.205 31.823 0.099 0.000 0.645 32 V HN 0.560 nan 8.190 nan 0.000 0.447 33 S N -1.277 114.470 115.700 0.078 0.000 2.402 33 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 33 S C 1.965 176.614 174.600 0.080 0.000 1.021 33 S CA 1.279 59.520 58.200 0.070 0.000 0.974 33 S CB -0.215 63.018 63.200 0.055 0.000 0.800 33 S HN 0.652 nan 8.310 nan 0.000 0.484 34 Q N 0.525 120.379 119.800 0.089 0.000 2.050 34 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 34 Q C 2.149 178.198 176.000 0.082 0.000 0.980 34 Q CA 1.120 56.980 55.803 0.096 0.000 0.840 34 Q CB -0.323 28.479 28.738 0.106 0.000 0.898 34 Q HN 0.475 nan 8.270 nan 0.000 0.424 35 L N 0.767 122.031 121.223 0.069 0.000 2.046 35 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 35 L C 1.893 178.894 176.870 0.218 0.000 1.077 35 L CA 0.738 55.607 54.840 0.049 0.000 0.747 35 L CB -0.518 41.536 42.059 -0.008 0.000 0.896 35 L HN 0.240 nan 8.230 nan 0.000 0.432 36 N N 0.291 119.130 118.700 0.231 0.000 2.364 36 N HA -0.128 4.611 4.740 -0.000 0.000 0.183 36 N C 1.508 177.087 175.510 0.116 0.000 1.022 36 N CA 1.378 54.541 53.050 0.187 0.000 0.883 36 N CB -0.114 38.417 38.487 0.073 0.000 0.965 36 N HN 0.324 nan 8.380 nan 0.000 0.438 37 A N -0.097 122.783 122.820 0.100 0.000 2.308 37 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 37 A C 0.625 178.252 177.584 0.073 0.000 1.216 37 A CA -0.336 51.742 52.037 0.068 0.000 0.864 37 A CB -0.060 18.972 19.000 0.053 0.000 0.902 37 A HN 0.123 nan 8.150 nan 0.000 0.499 38 L N 0.482 121.759 121.223 0.090 0.000 2.525 38 L HA 0.038 4.378 4.340 -0.000 0.000 0.278 38 L C 1.773 178.685 176.870 0.070 0.000 1.218 38 L CA -0.339 54.541 54.840 0.068 0.000 0.878 38 L CB 0.330 42.403 42.059 0.023 0.000 1.127 38 L HN 0.374 nan 8.230 nan 0.000 0.492 39 R N 1.616 122.152 120.500 0.060 0.000 2.062 39 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 39 R C 0.497 176.828 176.300 0.052 0.000 1.128 39 R CA 0.920 57.051 56.100 0.051 0.000 0.960 39 R CB 0.103 30.429 30.300 0.044 0.000 0.855 39 R HN 0.605 nan 8.270 nan 0.000 0.432 40 E N 1.832 122.062 120.200 0.051 0.000 1.963 40 E HA 0.071 4.421 4.350 -0.000 0.000 0.274 40 E C -0.789 175.838 176.600 0.045 0.000 1.061 40 E CA -0.200 56.228 56.400 0.047 0.000 0.847 40 E CB 0.443 30.171 29.700 0.046 0.000 1.083 40 E HN 0.061 nan 8.360 nan 0.000 0.402 41 R N 4.645 125.190 120.500 0.075 0.000 2.389 41 R HA 0.216 4.556 4.340 -0.000 0.000 0.295 41 R C -2.162 174.189 176.300 0.085 0.000 1.075 41 R CA -1.706 54.476 56.100 0.137 0.000 1.005 41 R CB 0.261 30.688 30.300 0.212 0.000 0.987 41 R HN 0.364 nan 8.270 nan 0.000 0.452 42 P HA -0.034 nan 4.420 nan 0.000 0.268 42 P C -0.189 177.135 177.300 0.040 0.000 1.208 42 P CA -0.051 62.967 63.100 -0.136 0.000 0.777 42 P CB 0.626 32.064 31.700 -0.437 0.000 0.875 43 D N 0.014 120.436 120.400 0.037 0.000 2.277 43 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 43 D C 0.609 177.042 176.300 0.223 0.000 0.962 43 D CA 1.039 55.146 54.000 0.180 0.000 0.865 43 D CB 0.350 41.294 40.800 0.240 0.000 0.939 43 D HN 0.433 nan 8.370 nan 0.000 0.510 44 A N -0.279 122.596 122.820 0.091 0.000 2.601 44 A HA 0.503 4.823 4.320 -0.000 0.000 0.291 44 A C -1.457 176.081 177.584 -0.076 0.000 1.075 44 A CA -0.611 51.479 52.037 0.087 0.000 0.671 44 A CB 1.378 20.562 19.000 0.307 0.000 1.277 44 A HN -0.116 nan 8.150 nan 0.000 0.417 45 V N 0.944 120.803 119.914 -0.091 0.000 2.459 45 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 45 V C -0.291 175.773 176.094 -0.050 0.000 1.029 45 V CA -0.579 61.653 62.300 -0.113 0.000 0.874 45 V CB 1.521 33.264 31.823 -0.133 0.000 0.985 45 V HN 0.713 nan 8.190 nan 0.000 0.438 46 V N 5.406 125.299 119.914 -0.034 0.000 2.427 46 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 46 V C -0.148 175.987 176.094 0.069 0.000 1.034 46 V CA -0.521 61.738 62.300 -0.068 0.000 0.893 46 V CB 1.802 33.395 31.823 -0.383 0.000 0.982 46 V HN 0.613 nan 8.190 nan 0.000 0.452 47 V N 4.184 124.148 119.914 0.085 0.000 2.326 47 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 47 V C 0.656 176.894 176.094 0.241 0.000 1.015 47 V CA -0.262 62.141 62.300 0.173 0.000 0.823 47 V CB 1.506 33.412 31.823 0.138 0.000 1.009 47 V HN 0.990 nan 8.190 nan 0.000 0.436 48 S N 2.742 118.648 115.700 0.344 0.000 2.849 48 S HA 0.590 5.060 4.470 -0.000 0.000 0.244 48 S C 0.728 175.562 174.600 0.390 0.000 1.297 48 S CA 0.113 58.559 58.200 0.410 0.000 1.241 48 S CB -0.162 63.411 63.200 0.621 0.000 0.958 48 S HN 1.786 nan 8.310 nan 0.000 0.489 49 G N 0.787 109.755 108.800 0.279 0.000 2.663 49 G HA2 0.127 4.087 3.960 -0.000 0.000 0.686 49 G HA3 0.127 4.087 3.960 -0.000 0.000 0.686 49 G C -0.675 174.226 174.900 0.002 0.000 1.288 49 G CA -0.454 44.727 45.100 0.134 0.000 0.836 49 G HN 0.422 nan 8.290 nan 0.000 0.584 50 D N -0.922 119.343 120.400 -0.225 0.000 2.705 50 D HA -0.154 4.486 4.640 -0.000 0.000 0.240 50 D C 1.724 177.883 176.300 -0.235 0.000 1.137 50 D CA 1.127 54.960 54.000 -0.278 0.000 0.677 50 D CB -0.848 39.752 40.800 -0.333 0.000 1.049 50 D HN 0.644 nan 8.370 nan 0.000 0.427 51 I N -1.110 119.458 120.570 -0.002 0.000 2.252 51 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 51 I C 1.590 177.706 176.117 -0.001 0.000 1.102 51 I CA 1.060 62.412 61.300 0.086 0.000 1.385 51 I CB -0.265 37.886 38.000 0.253 0.000 1.064 51 I HN 0.164 nan 8.210 nan 0.000 0.414 52 V N -2.133 117.690 119.914 -0.152 0.000 3.096 52 V HA 0.385 4.505 4.120 -0.000 0.000 0.319 52 V C 0.539 176.537 176.094 -0.161 0.000 1.103 52 V CA -0.651 61.520 62.300 -0.215 0.000 1.016 52 V CB 1.818 33.313 31.823 -0.546 0.000 1.090 52 V HN 0.084 nan 8.190 nan 0.000 0.449 53 N N 0.264 118.932 118.700 -0.052 0.000 2.402 53 N HA 0.084 4.824 4.740 -0.000 0.000 0.174 53 N C 0.968 176.624 175.510 0.244 0.000 1.027 53 N CA 1.592 54.723 53.050 0.136 0.000 0.891 53 N CB 0.207 38.766 38.487 0.120 0.000 1.016 53 N HN 0.794 nan 8.380 nan 0.000 0.439 54 C N -1.145 118.209 119.300 0.091 0.000 3.642 54 C HA 0.560 5.020 4.460 -0.000 0.000 0.305 54 C C 1.184 176.213 174.990 0.065 0.000 1.492 54 C CA -0.094 58.972 59.018 0.081 0.000 1.809 54 C CB -0.288 27.483 27.740 0.051 0.000 2.639 54 C HN 0.578 nan 8.230 nan 0.000 0.672 55 G N 1.981 110.820 108.800 0.065 0.000 2.160 55 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 55 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 55 G C -0.052 174.958 174.900 0.183 0.000 1.008 55 G CA -0.015 45.181 45.100 0.160 0.000 0.724 55 G HN 0.624 nan 8.290 nan 0.000 0.514 56 R N -0.249 120.302 120.500 0.085 0.000 2.404 56 R HA 0.408 4.748 4.340 -0.000 0.000 0.291 56 R C -1.354 175.008 176.300 0.103 0.000 1.025 56 R CA -1.832 54.316 56.100 0.081 0.000 0.991 56 R CB 1.145 31.458 30.300 0.022 0.000 1.053 56 R HN -0.012 nan 8.270 nan 0.000 0.479 57 P HA -0.179 nan 4.420 nan 0.000 0.216 57 P C 0.277 177.485 177.300 -0.152 0.000 1.150 57 P CA 1.287 64.386 63.100 -0.002 0.000 0.843 57 P CB 0.348 32.105 31.700 0.094 0.000 0.787 58 E N -0.410 119.748 120.200 -0.070 0.000 2.204 58 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 58 E C 1.863 178.382 176.600 -0.136 0.000 0.989 58 E CA 1.004 57.354 56.400 -0.084 0.000 0.824 58 E CB -0.673 29.006 29.700 -0.036 0.000 0.756 58 E HN 0.442 nan 8.360 nan 0.000 0.477 59 E N -0.563 119.544 120.200 -0.156 0.000 2.107 59 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 59 E C 1.523 177.908 176.600 -0.360 0.000 0.982 59 E CA 0.726 56.996 56.400 -0.216 0.000 0.809 59 E CB -0.159 29.403 29.700 -0.230 0.000 0.756 59 E HN 0.344 nan 8.360 nan 0.000 0.459 60 Y N 1.489 121.569 120.300 -0.367 0.000 2.274 60 Y HA -0.187 4.362 4.550 -0.000 0.000 0.290 60 Y C 2.322 177.871 175.900 -0.585 0.000 1.145 60 Y CA 1.203 58.975 58.100 -0.546 0.000 1.203 60 Y CB -0.154 37.792 38.460 -0.857 0.000 0.984 60 Y HN 0.051 nan 8.280 nan 0.000 0.533 61 Q N -0.749 118.807 119.800 -0.407 0.000 2.084 61 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 61 Q C 2.359 178.249 176.000 -0.184 0.000 0.978 61 Q CA 1.871 57.561 55.803 -0.188 0.000 0.844 61 Q CB -0.322 28.364 28.738 -0.086 0.000 0.898 61 Q HN 0.305 nan 8.270 nan 0.000 0.426 62 V N 0.706 120.476 119.914 -0.240 0.000 2.307 62 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 62 V C 2.235 177.974 176.094 -0.592 0.000 1.045 62 V CA 1.733 63.857 62.300 -0.293 0.000 1.024 62 V CB -1.056 30.650 31.823 -0.195 0.000 0.651 62 V HN 0.430 nan 8.190 nan 0.000 0.449 63 A N 0.103 122.438 122.820 -0.808 0.000 1.892 63 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 63 A C 2.432 179.677 177.584 -0.566 0.000 1.188 63 A CA 2.388 53.753 52.037 -1.120 0.000 0.631 63 A CB -0.667 17.954 19.000 -0.631 0.000 0.822 63 A HN 0.473 nan 8.150 nan 0.000 0.447 64 R N -0.560 119.766 120.500 -0.291 0.000 2.081 64 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 64 R C 2.489 178.698 176.300 -0.151 0.000 1.131 64 R CA 1.880 57.892 56.100 -0.147 0.000 0.960 64 R CB -0.352 29.943 30.300 -0.008 0.000 0.856 64 R HN 0.788 nan 8.270 nan 0.000 0.436 65 Q N 0.399 120.097 119.800 -0.170 0.000 2.020 65 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 65 Q C 2.106 178.028 176.000 -0.130 0.000 0.982 65 Q CA 1.877 57.605 55.803 -0.126 0.000 0.838 65 Q CB -0.080 28.594 28.738 -0.108 0.000 0.899 65 Q HN 0.447 nan 8.270 nan 0.000 0.423 66 I N 0.501 120.945 120.570 -0.209 0.000 2.233 66 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 66 I C 2.312 178.399 176.117 -0.050 0.000 1.093 66 I CA 0.720 61.957 61.300 -0.105 0.000 1.380 66 I CB -0.174 37.803 38.000 -0.039 0.000 1.067 66 I HN 0.240 nan 8.210 nan 0.000 0.413 67 L N 0.481 121.635 121.223 -0.115 0.000 2.083 67 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 67 L C 2.557 179.404 176.870 -0.038 0.000 1.083 67 L CA 1.435 56.258 54.840 -0.029 0.000 0.752 67 L CB -1.060 40.972 42.059 -0.044 0.000 0.899 67 L HN 0.331 nan 8.230 nan 0.000 0.433 68 G N -0.681 108.077 108.800 -0.070 0.000 2.559 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 68 G C 1.661 176.535 174.900 -0.043 0.000 1.126 68 G CA 0.874 45.939 45.100 -0.059 0.000 0.778 68 G HN 0.501 nan 8.290 nan 0.000 0.543 69 S N -0.406 115.275 115.700 -0.031 0.000 2.558 69 S HA 0.279 4.749 4.470 -0.000 0.000 0.217 69 S C 0.930 175.528 174.600 -0.003 0.000 0.975 69 S CA -0.545 57.643 58.200 -0.020 0.000 0.912 69 S CB -0.165 63.028 63.200 -0.012 0.000 0.776 69 S HN 0.152 nan 8.310 nan 0.000 0.526 70 L N 2.860 124.096 121.223 0.023 0.000 2.499 70 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 70 L C 0.321 177.188 176.870 -0.006 0.000 1.195 70 L CA -0.291 54.593 54.840 0.075 0.000 0.882 70 L CB 0.126 42.266 42.059 0.135 0.000 1.133 70 L HN 0.208 nan 8.230 nan 0.000 0.483 71 N N 3.591 122.207 118.700 -0.139 0.000 2.802 71 N HA 0.195 4.935 4.740 -0.000 0.000 0.288 71 N C -1.311 173.766 175.510 -0.721 0.000 1.268 71 N CA 0.121 52.942 53.050 -0.381 0.000 1.035 71 N CB -0.038 38.208 38.487 -0.401 0.000 1.353 71 N HN 0.370 nan 8.380 nan 0.000 0.522 72 Y N -0.806 119.464 120.300 -0.049 0.000 2.597 72 Y HA 0.392 4.942 4.550 -0.000 0.000 0.340 72 Y C -2.159 173.682 175.900 -0.098 0.000 1.097 72 Y CA -2.239 55.828 58.100 -0.056 0.000 1.037 72 Y CB 0.893 39.322 38.460 -0.052 0.000 1.305 72 Y HN -0.018 nan 8.280 nan 0.000 0.463 73 P HA 0.205 nan 4.420 nan 0.000 0.268 73 P C -1.053 176.079 177.300 -0.280 0.000 1.204 73 P CA 0.233 63.249 63.100 -0.141 0.000 0.768 73 P CB 0.482 32.106 31.700 -0.127 0.000 0.842 74 L N 3.465 124.422 121.223 -0.444 0.000 2.346 74 L HA 0.462 4.802 4.340 -0.000 0.000 0.276 74 L C -0.745 175.684 176.870 -0.734 0.000 1.006 74 L CA -0.842 53.743 54.840 -0.425 0.000 0.817 74 L CB 1.329 43.261 42.059 -0.213 0.000 1.272 74 L HN 0.342 nan 8.230 nan 0.000 0.421 75 Y N 3.474 123.622 120.300 -0.253 0.000 2.326 75 Y HA 0.575 5.125 4.550 -0.000 0.000 0.329 75 Y C -0.370 175.312 175.900 -0.364 0.000 0.973 75 Y CA -0.614 57.172 58.100 -0.524 0.000 1.162 75 Y CB 1.550 39.343 38.460 -1.112 0.000 1.147 75 Y HN 0.296 nan 8.280 nan 0.000 0.456 76 L N 5.862 127.048 121.223 -0.061 0.000 2.365 76 L HA 0.747 5.087 4.340 -0.000 0.000 0.273 76 L C -0.456 176.597 176.870 0.305 0.000 1.000 76 L CA -1.010 53.919 54.840 0.148 0.000 0.819 76 L CB 2.018 44.158 42.059 0.135 0.000 1.284 76 L HN 0.556 nan 8.230 nan 0.000 0.418 77 I N -0.008 120.769 120.570 0.346 0.000 2.828 77 I HA 0.725 4.895 4.170 -0.000 0.000 0.302 77 I C -2.791 173.324 176.117 -0.004 0.000 1.101 77 I CA -2.617 58.793 61.300 0.183 0.000 1.031 77 I CB 2.450 40.581 38.000 0.219 0.000 1.231 77 I HN 0.242 nan 8.210 nan 0.000 0.427 78 P HA 0.372 nan 4.420 nan 0.000 0.276 78 P C -0.240 176.900 177.300 -0.268 0.000 1.244 78 P CA -0.045 62.697 63.100 -0.597 0.000 0.801 78 P CB 1.222 32.418 31.700 -0.841 0.000 1.006 79 G N 0.767 109.360 108.800 -0.346 0.000 2.753 79 G HA2 0.188 4.148 3.960 -0.000 0.000 0.285 79 G HA3 0.188 4.148 3.960 -0.000 0.000 0.285 79 G C 0.772 175.546 174.900 -0.209 0.000 1.344 79 G CA -0.657 44.006 45.100 -0.728 0.000 1.050 79 G HN 0.538 nan 8.290 nan 0.000 0.532 80 N N -0.955 117.727 118.700 -0.030 0.000 2.396 80 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 80 N C 1.134 176.706 175.510 0.103 0.000 1.028 80 N CA 0.970 54.117 53.050 0.162 0.000 0.893 80 N CB -0.319 38.360 38.487 0.320 0.000 0.967 80 N HN 0.638 nan 8.380 nan 0.000 0.440 81 H N -0.055 119.024 119.070 0.015 0.000 2.547 81 H HA 0.120 4.676 4.556 -0.000 0.000 0.272 81 H C -0.229 175.116 175.328 0.029 0.000 0.989 81 H CA 0.176 56.237 56.048 0.022 0.000 1.214 81 H CB 0.396 30.134 29.762 -0.040 0.000 1.389 81 H HN 0.285 nan 8.280 nan 0.000 0.577 82 D N 1.116 121.602 120.400 0.143 0.000 2.329 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.246 82 D C 0.043 176.476 176.300 0.222 0.000 1.111 82 D CA 0.056 54.206 54.000 0.250 0.000 0.941 82 D CB 1.601 42.559 40.800 0.263 0.000 1.169 82 D HN 0.195 nan 8.370 nan 0.000 0.441 83 D N 1.091 121.693 120.400 0.336 0.000 2.303 83 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 83 D C 0.573 176.953 176.300 0.135 0.000 1.068 83 D CA -0.393 53.721 54.000 0.190 0.000 0.830 83 D CB 1.228 42.144 40.800 0.193 0.000 1.109 83 D HN 0.146 nan 8.370 nan 0.000 0.496 84 K N 2.255 122.691 120.400 0.060 0.000 2.009 84 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 84 K C 1.923 178.554 176.600 0.052 0.000 1.049 84 K CA 1.759 58.059 56.287 0.022 0.000 0.929 84 K CB -0.013 32.477 32.500 -0.015 0.000 0.714 84 K HN 0.487 nan 8.250 nan 0.000 0.440 85 A N 1.127 123.964 122.820 0.027 0.000 1.902 85 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 85 A C 2.138 179.712 177.584 -0.018 0.000 1.181 85 A CA 1.378 53.421 52.037 0.010 0.000 0.623 85 A CB -0.687 18.317 19.000 0.006 0.000 0.818 85 A HN 0.183 nan 8.150 nan 0.000 0.443 86 L N -2.286 118.904 121.223 -0.054 0.000 2.093 86 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 86 L C 2.448 179.054 176.870 -0.440 0.000 1.085 86 L CA 1.271 55.998 54.840 -0.188 0.000 0.755 86 L CB -0.508 41.401 42.059 -0.250 0.000 0.904 86 L HN 0.486 nan 8.230 nan 0.000 0.435 87 F N 0.429 120.049 119.950 -0.550 0.000 2.095 87 F HA -0.291 4.236 4.527 0.000 0.000 0.298 87 F C 2.240 177.945 175.800 -0.159 0.000 1.104 87 F CA 1.570 59.358 58.000 -0.353 0.000 1.232 87 F CB -0.100 38.863 39.000 -0.062 0.000 0.987 87 F HN -0.090 nan 8.300 nan 0.000 0.475 88 L N 0.762 122.071 121.223 0.143 0.000 2.027 88 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 88 L C 2.443 179.274 176.870 -0.065 0.000 1.074 88 L CA 2.120 56.998 54.840 0.062 0.000 0.745 88 L CB -1.136 40.955 42.059 0.053 0.000 0.898 88 L HN 0.349 nan 8.230 nan 0.000 0.433 89 E N -1.534 118.601 120.200 -0.108 0.000 2.070 89 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 89 E C 1.948 178.364 176.600 -0.306 0.000 1.004 89 E CA 1.929 58.196 56.400 -0.221 0.000 0.805 89 E CB -0.261 29.275 29.700 -0.274 0.000 0.744 89 E HN 0.610 nan 8.360 nan 0.000 0.451 90 Y N -0.723 119.438 120.300 -0.232 0.000 2.510 90 Y HA 0.161 4.711 4.550 -0.000 0.000 0.273 90 Y C 1.648 177.426 175.900 -0.204 0.000 1.119 90 Y CA 0.367 58.350 58.100 -0.195 0.000 1.286 90 Y CB 0.628 38.981 38.460 -0.178 0.000 1.061 90 Y HN 0.045 nan 8.280 nan 0.000 0.542 91 L N -0.865 120.270 121.223 -0.146 0.000 2.781 91 L HA 0.079 4.419 4.340 -0.000 0.000 0.245 91 L C 2.157 178.928 176.870 -0.165 0.000 1.118 91 L CA 0.102 54.809 54.840 -0.222 0.000 0.918 91 L CB -0.053 41.701 42.059 -0.508 0.000 1.246 91 L HN 0.046 nan 8.230 nan 0.000 0.526 92 Q N 1.916 121.647 119.800 -0.116 0.000 2.124 92 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 92 Q C -0.718 175.240 176.000 -0.069 0.000 0.977 92 Q CA 1.764 57.529 55.803 -0.064 0.000 0.850 92 Q CB -0.803 27.912 28.738 -0.038 0.000 0.901 92 Q HN 0.301 nan 8.270 nan 0.000 0.429 93 P HA -0.095 nan 4.420 nan 0.000 0.221 93 P C 0.978 178.231 177.300 -0.078 0.000 1.145 93 P CA 1.050 64.107 63.100 -0.073 0.000 0.795 93 P CB -0.142 31.512 31.700 -0.076 0.000 0.775 94 L N -2.783 118.385 121.223 -0.093 0.000 2.446 94 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 94 L C 0.891 177.685 176.870 -0.127 0.000 1.116 94 L CA 0.269 55.046 54.840 -0.105 0.000 0.844 94 L CB 0.029 42.022 42.059 -0.111 0.000 0.970 94 L HN 0.004 nan 8.230 nan 0.000 0.457 95 C N 0.370 119.606 119.300 -0.106 0.000 3.452 95 C HA 0.348 4.808 4.460 -0.000 0.000 0.251 95 C C -1.536 173.433 174.990 -0.035 0.000 1.160 95 C CA -1.160 57.799 59.018 -0.099 0.000 1.328 95 C CB 0.207 27.899 27.740 -0.080 0.000 1.819 95 C HN 0.054 nan 8.230 nan 0.000 0.543 96 P HA -0.145 nan 4.420 nan 0.000 0.219 96 P C 1.378 178.691 177.300 0.022 0.000 1.146 96 P CA 1.476 64.572 63.100 -0.007 0.000 0.808 96 P CB 0.114 31.808 31.700 -0.009 0.000 0.779 97 Q N -0.913 118.918 119.800 0.051 0.000 2.364 97 Q HA -0.054 4.286 4.340 -0.000 0.000 0.207 97 Q C 1.838 177.872 176.000 0.057 0.000 0.970 97 Q CA 0.624 56.471 55.803 0.073 0.000 0.888 97 Q CB -0.635 28.178 28.738 0.125 0.000 0.951 97 Q HN 0.311 nan 8.270 nan 0.000 0.469 98 L N -0.244 121.012 121.223 0.056 0.000 2.351 98 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 98 L C 1.421 178.308 176.870 0.029 0.000 1.127 98 L CA 0.688 55.563 54.840 0.059 0.000 0.786 98 L CB -1.227 40.902 42.059 0.116 0.000 0.914 98 L HN 0.420 nan 8.230 nan 0.000 0.443 99 G N 0.217 109.029 108.800 0.020 0.000 2.547 99 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.271 99 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.271 99 G C 0.530 175.430 174.900 0.001 0.000 1.209 99 G CA 0.371 45.475 45.100 0.008 0.000 0.959 99 G HN 0.442 nan 8.290 nan 0.000 0.563 100 S N -0.972 114.726 115.700 -0.004 0.000 2.733 100 S HA 0.402 4.872 4.470 -0.000 0.000 0.247 100 S C -0.127 174.467 174.600 -0.009 0.000 1.043 100 S CA 1.044 59.239 58.200 -0.008 0.000 1.066 100 S CB 0.912 64.106 63.200 -0.011 0.000 1.045 100 S HN 0.841 nan 8.310 nan 0.000 0.586 101 D N 1.913 122.306 120.400 -0.011 0.000 2.441 101 D HA 0.648 5.288 4.640 -0.000 0.000 0.231 101 D C 1.060 177.350 176.300 -0.015 0.000 1.073 101 D CA -0.225 53.766 54.000 -0.014 0.000 0.850 101 D CB 1.552 42.341 40.800 -0.018 0.000 1.062 101 D HN 0.130 nan 8.370 nan 0.000 0.524 102 A N 4.120 126.935 122.820 -0.008 0.000 2.024 102 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 102 A C 1.512 179.084 177.584 -0.020 0.000 1.164 102 A CA 1.360 53.394 52.037 -0.006 0.000 0.643 102 A CB -0.326 18.674 19.000 0.001 0.000 0.806 102 A HN 0.664 nan 8.150 nan 0.000 0.451 103 N N -0.737 117.951 118.700 -0.019 0.000 2.336 103 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 103 N C -0.256 175.235 175.510 -0.033 0.000 1.113 103 N CA 0.432 53.470 53.050 -0.020 0.000 0.858 103 N CB 0.177 38.660 38.487 -0.007 0.000 0.970 103 N HN 0.568 nan 8.380 nan 0.000 0.471 104 N N 0.080 118.749 118.700 -0.051 0.000 2.622 104 N HA 0.238 4.978 4.740 -0.000 0.000 0.304 104 N C -1.163 174.270 175.510 -0.129 0.000 1.844 104 N CA -0.169 52.827 53.050 -0.090 0.000 0.886 104 N CB 0.655 39.096 38.487 -0.077 0.000 1.366 104 N HN -0.010 nan 8.380 nan 0.000 0.491 105 M N 1.914 121.446 119.600 -0.113 0.000 2.162 105 M HA 0.359 4.839 4.480 -0.000 0.000 0.356 105 M C 0.144 176.336 176.300 -0.181 0.000 1.303 105 M CA 0.225 55.460 55.300 -0.109 0.000 1.116 105 M CB 0.478 33.043 32.600 -0.058 0.000 1.632 105 M HN 0.259 nan 8.290 nan 0.000 0.469 106 R N 2.684 123.042 120.500 -0.237 0.000 2.753 106 R HA 0.769 5.109 4.340 -0.000 0.000 0.272 106 R C -1.840 174.307 176.300 -0.256 0.000 1.034 106 R CA -1.084 54.796 56.100 -0.366 0.000 0.869 106 R CB 0.881 30.655 30.300 -0.876 0.000 1.264 106 R HN 0.937 nan 8.270 nan 0.000 0.481 107 C N -0.731 118.561 119.300 -0.013 0.000 3.307 107 C HA 0.943 5.403 4.460 -0.000 0.000 0.333 107 C C -0.785 174.551 174.990 0.577 0.000 1.291 107 C CA -0.322 58.867 59.018 0.285 0.000 1.273 107 C CB 1.363 29.235 27.740 0.221 0.000 1.580 107 C HN 1.187 nan 8.230 nan 0.000 0.481 108 A N 0.989 124.123 122.820 0.523 0.000 2.355 108 A HA 0.899 5.219 4.320 -0.000 0.000 0.324 108 A C -0.976 176.746 177.584 0.230 0.000 1.117 108 A CA -0.569 51.682 52.037 0.357 0.000 0.785 108 A CB 1.334 20.451 19.000 0.196 0.000 1.254 108 A HN 1.652 nan 8.150 nan 0.000 0.453 109 V N 1.698 121.714 119.914 0.170 0.000 2.487 109 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 109 V C -0.498 175.639 176.094 0.072 0.000 1.028 109 V CA -0.135 62.224 62.300 0.099 0.000 0.860 109 V CB 1.741 33.591 31.823 0.045 0.000 0.991 109 V HN 1.010 nan 8.190 nan 0.000 0.427 110 D N 1.467 121.873 120.400 0.010 0.000 2.501 110 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 110 D C 1.037 177.280 176.300 -0.096 0.000 1.198 110 D CA 0.044 54.036 54.000 -0.012 0.000 0.830 110 D CB 0.445 41.237 40.800 -0.013 0.000 1.014 110 D HN 0.516 nan 8.370 nan 0.000 0.496 111 D N -0.455 119.782 120.400 -0.271 0.000 2.264 111 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 111 D C 0.224 176.178 176.300 -0.576 0.000 0.966 111 D CA 0.855 54.516 54.000 -0.566 0.000 0.864 111 D CB 0.225 40.412 40.800 -1.022 0.000 0.933 111 D HN 0.261 nan 8.370 nan 0.000 0.499 112 F N -0.878 119.121 119.950 0.083 0.000 2.631 112 F HA 0.553 5.080 4.527 -0.000 0.000 0.350 112 F C 1.508 177.356 175.800 0.080 0.000 1.080 112 F CA -1.256 56.793 58.000 0.081 0.000 1.026 112 F CB 0.392 39.450 39.000 0.096 0.000 1.347 112 F HN -0.300 nan 8.300 nan 0.000 0.501 113 A N -0.562 122.438 122.820 0.300 0.000 2.019 113 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 113 A C 0.739 178.440 177.584 0.196 0.000 1.164 113 A CA 1.363 53.515 52.037 0.191 0.000 0.644 113 A CB -0.883 18.210 19.000 0.155 0.000 0.805 113 A HN 0.586 nan 8.150 nan 0.000 0.449 114 T N -0.265 114.456 114.554 0.278 0.000 2.807 114 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 114 T C -0.099 174.757 174.700 0.259 0.000 0.993 114 T CA -0.606 61.654 62.100 0.268 0.000 0.970 114 T CB 1.541 70.673 68.868 0.439 0.000 0.950 114 T HN 0.438 nan 8.240 nan 0.000 0.441 115 R N 2.959 123.534 120.500 0.126 0.000 2.491 115 R HA 0.362 4.702 4.340 -0.000 0.000 0.283 115 R C -0.821 175.518 176.300 0.064 0.000 1.072 115 R CA -0.223 55.924 56.100 0.078 0.000 1.048 115 R CB 0.168 30.457 30.300 -0.020 0.000 0.983 115 R HN 0.545 nan 8.270 nan 0.000 0.450 116 L N 6.480 127.762 121.223 0.097 0.000 2.313 116 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 116 L C -0.679 176.122 176.870 -0.116 0.000 1.013 116 L CA -0.783 54.064 54.840 0.011 0.000 0.816 116 L CB 1.454 43.603 42.059 0.150 0.000 1.236 116 L HN 0.497 nan 8.230 nan 0.000 0.419 117 L N 3.907 124.991 121.223 -0.231 0.000 2.319 117 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 117 L C -1.024 175.765 176.870 -0.135 0.000 1.005 117 L CA -0.259 54.558 54.840 -0.039 0.000 0.828 117 L CB 1.206 43.270 42.059 0.009 0.000 1.227 117 L HN 0.391 nan 8.230 nan 0.000 0.415 118 F N 4.851 124.977 119.950 0.294 0.000 2.388 118 F HA 0.608 5.135 4.527 -0.000 0.000 0.358 118 F C 0.414 176.261 175.800 0.080 0.000 1.122 118 F CA -0.716 57.405 58.000 0.202 0.000 1.056 118 F CB 1.314 40.389 39.000 0.124 0.000 1.155 118 F HN 0.283 nan 8.300 nan 0.000 0.461 119 I N -1.209 119.488 120.570 0.212 0.000 3.108 119 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 119 I C -1.399 174.758 176.117 0.067 0.000 1.095 119 I CA -1.010 60.326 61.300 0.060 0.000 1.000 119 I CB 2.345 40.378 38.000 0.054 0.000 1.229 119 I HN 0.243 nan 8.210 nan 0.000 0.454 120 D N 1.987 122.384 120.400 -0.004 0.000 2.427 120 D HA 0.297 4.937 4.640 -0.000 0.000 0.226 120 D C 0.479 176.799 176.300 0.033 0.000 1.076 120 D CA -0.389 53.610 54.000 -0.003 0.000 0.849 120 D CB 1.489 42.245 40.800 -0.074 0.000 1.052 120 D HN 0.646 nan 8.370 nan 0.000 0.515 121 S N 1.415 117.180 115.700 0.108 0.000 2.556 121 S HA 0.082 4.552 4.470 -0.000 0.000 0.216 121 S C 0.827 175.483 174.600 0.093 0.000 0.970 121 S CA -0.423 57.839 58.200 0.102 0.000 0.912 121 S CB -0.303 63.005 63.200 0.180 0.000 0.790 121 S HN 0.362 nan 8.310 nan 0.000 0.504 122 S N 1.544 117.333 115.700 0.149 0.000 2.592 122 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 122 S C -0.205 174.438 174.600 0.070 0.000 1.326 122 S CA -0.760 57.537 58.200 0.161 0.000 1.024 122 S CB 1.008 64.276 63.200 0.114 0.000 0.921 122 S HN 0.500 nan 8.310 nan 0.000 0.527 123 R N 1.012 121.547 120.500 0.058 0.000 2.538 123 R HA 0.527 4.867 4.340 -0.000 0.000 0.292 123 R C -0.442 175.868 176.300 0.017 0.000 1.008 123 R CA -0.594 55.526 56.100 0.032 0.000 0.896 123 R CB 1.654 31.966 30.300 0.020 0.000 1.187 123 R HN 0.975 nan 8.270 nan 0.000 0.440 124 A N 1.665 124.487 122.820 0.003 0.000 2.587 124 A HA 0.315 4.635 4.320 -0.000 0.000 0.235 124 A C 1.262 178.839 177.584 -0.012 0.000 1.044 124 A CA 1.291 53.328 52.037 -0.000 0.000 0.754 124 A CB -0.298 18.699 19.000 -0.006 0.000 0.968 124 A HN 1.257 nan 8.150 nan 0.000 0.509 125 G N 0.694 109.492 108.800 -0.003 0.000 2.162 125 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.260 125 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.260 125 G C 0.452 175.349 174.900 -0.005 0.000 0.976 125 G CA 1.185 46.280 45.100 -0.009 0.000 0.655 125 G HN 2.040 nan 8.290 nan 0.000 0.533 126 T N -1.943 112.617 114.554 0.009 0.000 2.868 126 T HA 0.623 4.973 4.350 -0.000 0.000 0.306 126 T C 1.173 175.923 174.700 0.083 0.000 1.224 126 T CA 0.760 62.877 62.100 0.029 0.000 1.012 126 T CB 1.559 70.431 68.868 0.006 0.000 1.221 126 T HN 0.191 nan 8.240 nan 0.000 0.499 127 S N 1.172 116.946 115.700 0.124 0.000 2.496 127 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 127 S C 0.693 175.490 174.600 0.329 0.000 0.996 127 S CA 0.475 58.823 58.200 0.247 0.000 0.927 127 S CB -0.058 63.284 63.200 0.237 0.000 0.774 127 S HN 0.510 nan 8.310 nan 0.000 0.524 128 K N 1.255 121.754 120.400 0.164 0.000 2.168 128 K HA 0.406 4.726 4.320 -0.000 0.000 0.258 128 K C 0.525 176.981 176.600 -0.240 0.000 1.010 128 K CA -0.295 56.035 56.287 0.072 0.000 0.929 128 K CB 0.467 33.009 32.500 0.070 0.000 0.998 128 K HN 0.171 nan 8.250 nan 0.000 0.479 129 G N 0.668 109.128 108.800 -0.567 0.000 2.476 129 G HA2 0.267 4.227 3.960 -0.000 0.000 0.286 129 G HA3 0.267 4.227 3.960 -0.000 0.000 0.286 129 G C -1.480 173.342 174.900 -0.129 0.000 1.177 129 G CA -0.552 44.014 45.100 -0.891 0.000 0.870 129 G HN 0.638 nan 8.290 nan 0.000 0.528 130 W N 2.282 123.411 121.300 -0.285 0.000 3.439 130 W HA 0.469 5.129 4.660 -0.000 0.000 0.323 130 W C -2.018 174.435 176.519 -0.110 0.000 1.174 130 W CA -0.771 56.483 57.345 -0.152 0.000 1.224 130 W CB 1.455 30.848 29.460 -0.111 0.000 1.348 130 W HN 0.315 nan 8.180 nan 0.000 0.498 131 L N 5.738 126.510 121.223 -0.751 0.000 2.265 131 L HA 0.277 4.617 4.340 -0.000 0.000 0.289 131 L C 1.149 177.649 176.870 -0.616 0.000 1.033 131 L CA -0.334 54.199 54.840 -0.512 0.000 0.814 131 L CB 1.651 43.447 42.059 -0.438 0.000 1.203 131 L HN 0.366 nan 8.230 nan 0.000 0.423 132 T N -2.403 112.038 114.554 -0.189 0.000 2.828 132 T HA 0.095 4.445 4.350 -0.000 0.000 0.290 132 T C 0.799 175.477 174.700 -0.038 0.000 1.019 132 T CA -0.751 61.354 62.100 0.009 0.000 1.031 132 T CB 1.194 70.129 68.868 0.113 0.000 1.001 132 T HN 0.451 nan 8.240 nan 0.000 0.531 133 D N 0.707 121.127 120.400 0.032 0.000 2.123 133 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 133 D C 2.200 178.522 176.300 0.037 0.000 0.992 133 D CA 1.349 55.363 54.000 0.024 0.000 0.833 133 D CB -0.029 40.803 40.800 0.053 0.000 0.954 133 D HN 0.797 nan 8.370 nan 0.000 0.455 134 E N 0.343 120.572 120.200 0.049 0.000 2.106 134 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 134 E C 1.993 178.645 176.600 0.087 0.000 0.984 134 E CA 0.842 57.281 56.400 0.065 0.000 0.806 134 E CB -0.991 28.737 29.700 0.046 0.000 0.750 134 E HN 0.185 nan 8.360 nan 0.000 0.458 135 T N 2.315 116.895 114.554 0.042 0.000 2.737 135 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 135 T C 1.972 176.750 174.700 0.130 0.000 1.038 135 T CA 1.017 63.153 62.100 0.059 0.000 1.144 135 T CB -0.090 68.770 68.868 -0.014 0.000 0.866 135 T HN 0.062 nan 8.240 nan 0.000 0.434 136 I N 1.784 122.378 120.570 0.040 0.000 2.208 136 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 136 I C 2.562 178.718 176.117 0.065 0.000 1.097 136 I CA 1.365 62.678 61.300 0.022 0.000 1.363 136 I CB -1.384 36.586 38.000 -0.051 0.000 1.051 136 I HN 0.203 nan 8.210 nan 0.000 0.413 137 S N -0.330 115.423 115.700 0.089 0.000 2.383 137 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 137 S C 1.668 176.346 174.600 0.130 0.000 1.026 137 S CA 1.065 59.321 58.200 0.094 0.000 0.981 137 S CB -0.460 62.794 63.200 0.090 0.000 0.818 137 S HN 0.611 nan 8.310 nan 0.000 0.472 138 W N 2.159 123.450 121.300 -0.015 0.000 2.379 138 W HA -0.055 4.605 4.660 -0.000 0.000 0.307 138 W C 1.614 178.106 176.519 -0.045 0.000 1.200 138 W CA 0.636 57.972 57.345 -0.016 0.000 1.297 138 W CB -0.420 29.035 29.460 -0.008 0.000 1.140 138 W HN 0.108 nan 8.180 nan 0.000 0.507 139 L N 1.367 122.673 121.223 0.139 0.000 1.990 139 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 139 L C 2.328 179.009 176.870 -0.314 0.000 1.072 139 L CA 2.303 57.060 54.840 -0.138 0.000 0.755 139 L CB -1.679 40.385 42.059 0.009 0.000 0.889 139 L HN 0.161 nan 8.230 nan 0.000 0.432 140 E N -0.917 119.180 120.200 -0.171 0.000 2.070 140 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 140 E C 2.170 178.667 176.600 -0.172 0.000 1.004 140 E CA 1.432 57.738 56.400 -0.157 0.000 0.805 140 E CB -0.281 29.453 29.700 0.057 0.000 0.744 140 E HN 0.547 nan 8.360 nan 0.000 0.451 141 A N 1.136 123.878 122.820 -0.131 0.000 1.902 141 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 141 A C 2.131 179.571 177.584 -0.241 0.000 1.181 141 A CA 1.271 53.251 52.037 -0.095 0.000 0.623 141 A CB -0.294 18.646 19.000 -0.100 0.000 0.818 141 A HN 0.128 nan 8.150 nan 0.000 0.443 142 Q N -0.464 119.040 119.800 -0.493 0.000 2.123 142 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 142 Q C 2.168 177.916 176.000 -0.420 0.000 0.966 142 Q CA 1.107 56.588 55.803 -0.537 0.000 0.845 142 Q CB -0.331 27.899 28.738 -0.846 0.000 0.907 142 Q HN 0.726 nan 8.270 nan 0.000 0.439 143 L N -0.461 120.440 121.223 -0.537 0.000 2.109 143 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 143 L C 2.279 178.934 176.870 -0.358 0.000 1.086 143 L CA 0.655 55.105 54.840 -0.651 0.000 0.760 143 L CB -0.452 40.800 42.059 -1.345 0.000 0.910 143 L HN 0.099 nan 8.230 nan 0.000 0.437 144 F N 1.806 121.526 119.950 -0.384 0.000 2.113 144 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 144 F C 2.523 178.304 175.800 -0.031 0.000 1.103 144 F CA 1.996 60.011 58.000 0.026 0.000 1.248 144 F CB -0.382 38.676 39.000 0.097 0.000 0.999 144 F HN 0.155 nan 8.300 nan 0.000 0.475 145 E N 0.017 120.075 120.200 -0.237 0.000 2.153 145 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 145 E C 2.290 178.753 176.600 -0.229 0.000 0.988 145 E CA 1.578 57.777 56.400 -0.335 0.000 0.811 145 E CB -1.154 28.398 29.700 -0.246 0.000 0.746 145 E HN 0.371 nan 8.360 nan 0.000 0.466 146 G N -0.482 108.212 108.800 -0.176 0.000 2.471 146 G HA2 0.110 4.070 3.960 -0.000 0.000 0.219 146 G HA3 0.110 4.070 3.960 -0.000 0.000 0.219 146 G C 1.131 175.985 174.900 -0.078 0.000 1.125 146 G CA 0.568 45.593 45.100 -0.124 0.000 0.775 146 G HN 0.703 nan 8.290 nan 0.000 0.548 147 G N 0.671 109.436 108.800 -0.058 0.000 2.591 147 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.298 147 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.298 147 G C 0.855 175.774 174.900 0.031 0.000 1.195 147 G CA 0.624 45.720 45.100 -0.006 0.000 0.989 147 G HN 0.240 nan 8.290 nan 0.000 0.551 148 D N 1.372 121.783 120.400 0.018 0.000 2.348 148 D HA 0.048 4.688 4.640 -0.000 0.000 0.216 148 D C 1.401 177.713 176.300 0.020 0.000 0.970 148 D CA 0.897 54.912 54.000 0.025 0.000 0.889 148 D CB 0.026 40.837 40.800 0.018 0.000 0.912 148 D HN 0.494 nan 8.370 nan 0.000 0.524 149 K N 1.750 122.154 120.400 0.007 0.000 2.339 149 K HA 0.137 4.457 4.320 -0.000 0.000 0.286 149 K C -2.427 174.176 176.600 0.006 0.000 1.050 149 K CA -1.494 54.800 56.287 0.012 0.000 0.956 149 K CB 1.046 33.547 32.500 0.003 0.000 0.990 149 K HN -0.151 nan 8.250 nan 0.000 0.475 150 P HA 0.072 nan 4.420 nan 0.000 0.270 150 P C -1.439 175.839 177.300 -0.036 0.000 1.223 150 P CA -0.350 62.747 63.100 -0.004 0.000 0.785 150 P CB 1.032 32.748 31.700 0.027 0.000 0.923 151 A N 0.800 123.553 122.820 -0.111 0.000 2.475 151 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 151 A C -0.748 176.647 177.584 -0.314 0.000 1.059 151 A CA -0.403 51.532 52.037 -0.170 0.000 0.710 151 A CB 1.191 20.078 19.000 -0.189 0.000 1.288 151 A HN 0.411 nan 8.150 nan 0.000 0.408 152 T N 2.026 116.342 114.554 -0.396 0.000 2.824 152 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 152 T C -0.442 173.913 174.700 -0.575 0.000 0.993 152 T CA -0.045 61.656 62.100 -0.665 0.000 0.967 152 T CB 0.658 68.906 68.868 -1.034 0.000 0.960 152 T HN 0.451 nan 8.240 nan 0.000 0.441 153 I N 3.183 123.399 120.570 -0.591 0.000 2.412 153 I HA 0.472 4.642 4.170 -0.000 0.000 0.296 153 I C -0.933 174.860 176.117 -0.541 0.000 0.987 153 I CA -0.784 60.261 61.300 -0.425 0.000 1.180 153 I CB 1.199 39.049 38.000 -0.250 0.000 1.340 153 I HN 0.517 nan 8.210 nan 0.000 0.455 154 F N 6.811 126.646 119.950 -0.192 0.000 2.444 154 F HA 0.620 5.147 4.527 -0.000 0.000 0.342 154 F C 0.252 176.103 175.800 0.085 0.000 1.121 154 F CA -0.658 57.337 58.000 -0.008 0.000 0.997 154 F CB 1.490 40.485 39.000 -0.009 0.000 1.130 154 F HN 0.302 nan 8.300 nan 0.000 0.454 155 M N 0.645 120.415 119.600 0.284 0.000 2.569 155 M HA 0.463 4.943 4.480 -0.000 0.000 0.279 155 M C -0.489 175.964 176.300 0.254 0.000 1.253 155 M CA -0.811 54.627 55.300 0.231 0.000 0.867 155 M CB 2.184 34.861 32.600 0.128 0.000 1.727 155 M HN 0.579 nan 8.290 nan 0.000 0.467 156 H N 0.359 119.521 119.070 0.153 0.000 2.307 156 H HA 0.188 4.744 4.556 -0.000 0.000 0.303 156 H C -0.331 174.978 175.328 -0.031 0.000 1.073 156 H CA 2.063 58.150 56.048 0.065 0.000 1.338 156 H CB 0.121 29.868 29.762 -0.025 0.000 1.389 156 H HN 0.711 nan 8.280 nan 0.000 0.503 157 H N 0.467 119.481 119.070 -0.093 0.000 2.502 157 H HA 0.261 4.817 4.556 -0.000 0.000 0.327 157 H C -2.219 173.066 175.328 -0.070 0.000 1.099 157 H CA -2.441 53.485 56.048 -0.203 0.000 1.323 157 H CB 0.822 30.470 29.762 -0.190 0.000 1.450 157 H HN 0.306 nan 8.280 nan 0.000 0.502 158 P HA -0.003 nan 4.420 nan 0.000 0.268 158 P C -2.055 175.266 177.300 0.035 0.000 1.204 158 P CA -1.305 61.831 63.100 0.059 0.000 0.768 158 P CB 0.605 32.357 31.700 0.086 0.000 0.842 159 P HA 0.076 nan 4.420 nan 0.000 0.255 159 P C -0.267 176.989 177.300 -0.074 0.000 1.301 159 P CA 0.618 63.678 63.100 -0.068 0.000 0.817 159 P CB -0.001 31.627 31.700 -0.120 0.000 1.259 160 L N -4.277 116.927 121.223 -0.031 0.000 2.622 160 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 160 L C -3.299 173.591 176.870 0.032 0.000 0.996 160 L CA -2.759 52.068 54.840 -0.022 0.000 0.858 160 L CB 1.489 43.506 42.059 -0.070 0.000 1.449 160 L HN -0.462 nan 8.230 nan 0.000 0.411 161 P HA 0.356 nan 4.420 nan 0.000 0.275 161 P C -0.057 177.300 177.300 0.095 0.000 1.227 161 P CA -0.180 62.962 63.100 0.071 0.000 0.781 161 P CB 0.926 32.666 31.700 0.067 0.000 0.906 162 L N 1.215 122.510 121.223 0.120 0.000 2.766 162 L HA 0.318 4.658 4.340 -0.000 0.000 0.242 162 L C 1.446 178.478 176.870 0.269 0.000 1.136 162 L CA 0.356 55.306 54.840 0.183 0.000 0.933 162 L CB -0.186 41.995 42.059 0.203 0.000 1.241 162 L HN 0.729 nan 8.230 nan 0.000 0.522 163 G N 0.990 109.905 108.800 0.192 0.000 2.157 163 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 163 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 163 G C 0.082 175.011 174.900 0.050 0.000 0.979 163 G CA 0.212 45.481 45.100 0.283 0.000 0.650 163 G HN 0.523 nan 8.290 nan 0.000 0.529 164 N N 0.250 118.792 118.700 -0.264 0.000 2.406 164 N HA 0.597 5.337 4.740 -0.000 0.000 0.251 164 N C 1.631 176.976 175.510 -0.274 0.000 1.069 164 N CA 0.526 53.190 53.050 -0.644 0.000 0.947 164 N CB 0.673 38.850 38.487 -0.516 0.000 1.111 164 N HN 0.353 nan 8.380 nan 0.000 0.497 165 A N 3.346 126.017 122.820 -0.247 0.000 1.902 165 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 165 A C 2.034 179.563 177.584 -0.092 0.000 1.181 165 A CA 1.304 53.254 52.037 -0.146 0.000 0.623 165 A CB -0.598 18.326 19.000 -0.128 0.000 0.818 165 A HN 0.877 nan 8.150 nan 0.000 0.443 166 Q N -1.625 118.123 119.800 -0.086 0.000 2.050 166 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 166 Q C 1.950 177.929 176.000 -0.035 0.000 0.980 166 Q CA 1.812 57.584 55.803 -0.051 0.000 0.840 166 Q CB -0.119 28.598 28.738 -0.035 0.000 0.898 166 Q HN 0.554 nan 8.270 nan 0.000 0.424 167 M N -0.133 119.440 119.600 -0.046 0.000 2.466 167 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 167 M C 1.268 177.608 176.300 0.066 0.000 1.122 167 M CA 0.745 56.041 55.300 -0.006 0.000 1.157 167 M CB -0.481 32.106 32.600 -0.022 0.000 1.352 167 M HN 0.102 nan 8.290 nan 0.000 0.464 168 D N 1.134 121.552 120.400 0.029 0.000 2.116 168 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 168 D C -0.762 175.586 176.300 0.079 0.000 0.998 168 D CA 1.553 55.587 54.000 0.056 0.000 0.836 168 D CB -1.683 39.130 40.800 0.022 0.000 0.951 168 D HN 0.224 nan 8.370 nan 0.000 0.449 169 P HA -0.070 nan 4.420 nan 0.000 0.221 169 P C 1.153 178.522 177.300 0.116 0.000 1.145 169 P CA 0.921 64.063 63.100 0.070 0.000 0.795 169 P CB -0.210 31.517 31.700 0.044 0.000 0.775 170 I N -6.039 114.636 120.570 0.175 0.000 3.816 170 I HA 0.521 4.691 4.170 -0.000 0.000 0.334 170 I C 0.733 177.090 176.117 0.400 0.000 1.551 170 I CA -0.881 60.590 61.300 0.286 0.000 1.153 170 I CB -0.149 38.056 38.000 0.343 0.000 1.197 170 I HN -0.258 nan 8.210 nan 0.000 0.439 171 A N 0.847 123.824 122.820 0.262 0.000 2.311 171 A HA 0.235 4.555 4.320 -0.000 0.000 0.272 171 A C 0.325 177.983 177.584 0.123 0.000 1.438 171 A CA -0.184 51.987 52.037 0.224 0.000 0.819 171 A CB -0.067 19.022 19.000 0.149 0.000 1.336 171 A HN 0.591 nan 8.150 nan 0.000 0.528 172 C N -0.041 119.297 119.300 0.065 0.000 2.464 172 C HA 0.267 4.726 4.460 -0.000 0.000 0.370 172 C C 1.628 176.615 174.990 -0.005 0.000 1.267 172 C CA -0.071 58.927 59.018 -0.034 0.000 1.781 172 C CB -1.602 26.106 27.740 -0.054 0.000 2.431 172 C HN 0.972 nan 8.230 nan 0.000 0.556 173 E N 3.117 123.349 120.200 0.053 0.000 2.077 173 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 173 E C 1.126 177.795 176.600 0.115 0.000 0.989 173 E CA 1.463 57.956 56.400 0.156 0.000 0.800 173 E CB 0.048 29.948 29.700 0.332 0.000 0.746 173 E HN 0.961 nan 8.360 nan 0.000 0.452 174 N N -1.199 117.430 118.700 -0.119 0.000 2.546 174 N HA 0.147 4.886 4.740 -0.000 0.000 0.286 174 N C 1.151 176.348 175.510 -0.521 0.000 1.259 174 N CA 0.116 52.966 53.050 -0.333 0.000 0.939 174 N CB 0.983 39.000 38.487 -0.784 0.000 1.243 174 N HN 0.008 nan 8.380 nan 0.000 0.511 175 G N 1.614 110.271 108.800 -0.238 0.000 2.448 175 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 175 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 175 G C 1.419 176.163 174.900 -0.260 0.000 1.127 175 G CA 0.906 45.869 45.100 -0.229 0.000 0.766 175 G HN 0.741 nan 8.290 nan 0.000 0.552 176 H N 0.641 119.619 119.070 -0.152 0.000 2.431 176 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 176 H C 2.185 177.432 175.328 -0.134 0.000 1.115 176 H CA 1.240 57.201 56.048 -0.145 0.000 1.277 176 H CB -0.289 29.414 29.762 -0.098 0.000 1.372 176 H HN 0.206 nan 8.280 nan 0.000 0.516 177 R N 0.494 120.578 120.500 -0.694 0.000 2.105 177 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 177 R C 2.571 178.739 176.300 -0.220 0.000 1.135 177 R CA 0.927 56.782 56.100 -0.408 0.000 0.967 177 R CB -0.757 29.255 30.300 -0.480 0.000 0.861 177 R HN 0.354 nan 8.270 nan 0.000 0.442 178 L N 0.452 121.537 121.223 -0.231 0.000 2.131 178 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 178 L C 1.929 178.722 176.870 -0.129 0.000 1.087 178 L CA 1.208 55.956 54.840 -0.154 0.000 0.767 178 L CB -0.517 41.446 42.059 -0.160 0.000 0.917 178 L HN -0.021 nan 8.230 nan 0.000 0.441 179 L N 0.142 121.253 121.223 -0.188 0.000 2.079 179 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 179 L C 2.673 179.520 176.870 -0.037 0.000 1.081 179 L CA 1.885 56.581 54.840 -0.241 0.000 0.752 179 L CB -1.676 40.084 42.059 -0.498 0.000 0.896 179 L HN 0.359 nan 8.230 nan 0.000 0.433 180 A N -1.374 121.434 122.820 -0.020 0.000 1.972 180 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 180 A C 2.132 179.750 177.584 0.057 0.000 1.169 180 A CA 1.238 53.296 52.037 0.034 0.000 0.635 180 A CB -0.506 18.507 19.000 0.021 0.000 0.810 180 A HN 0.303 nan 8.150 nan 0.000 0.446 181 L N -0.352 120.909 121.223 0.063 0.000 2.109 181 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 181 L C 2.767 179.751 176.870 0.189 0.000 1.086 181 L CA 1.860 56.801 54.840 0.168 0.000 0.760 181 L CB -0.923 41.197 42.059 0.102 0.000 0.910 181 L HN 0.410 nan 8.230 nan 0.000 0.437 182 V N -1.939 118.041 119.914 0.110 0.000 2.515 182 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 182 V C 2.154 178.319 176.094 0.119 0.000 1.058 182 V CA 1.442 63.814 62.300 0.120 0.000 1.064 182 V CB -0.399 31.496 31.823 0.121 0.000 0.675 182 V HN 0.502 nan 8.190 nan 0.000 0.461 183 E N 0.276 120.555 120.200 0.132 0.000 2.058 183 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 183 E C 2.484 179.069 176.600 -0.025 0.000 0.997 183 E CA 1.877 58.312 56.400 0.059 0.000 0.801 183 E CB -0.227 29.518 29.700 0.076 0.000 0.746 183 E HN 0.568 nan 8.360 nan 0.000 0.450 184 R N -0.258 120.206 120.500 -0.061 0.000 2.119 184 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 184 R C 0.186 176.217 176.300 -0.448 0.000 1.088 184 R CA 0.613 56.533 56.100 -0.299 0.000 0.984 184 R CB 0.112 30.150 30.300 -0.436 0.000 0.884 184 R HN 0.100 nan 8.270 nan 0.000 0.447 185 F N 0.685 120.619 119.950 -0.027 0.000 2.366 185 F HA 0.322 4.849 4.527 -0.000 0.000 0.366 185 F C -1.664 174.116 175.800 -0.033 0.000 1.096 185 F CA -2.656 55.328 58.000 -0.026 0.000 1.060 185 F CB 1.794 40.776 39.000 -0.031 0.000 1.282 185 F HN -0.213 nan 8.300 nan 0.000 0.450 186 P HA -0.174 nan 4.420 nan 0.000 0.221 186 P C 1.512 178.839 177.300 0.044 0.000 1.145 186 P CA 1.372 64.501 63.100 0.047 0.000 0.795 186 P CB 0.120 31.834 31.700 0.022 0.000 0.775 187 S N -1.328 114.419 115.700 0.079 0.000 2.453 187 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 187 S C 0.903 175.485 174.600 -0.031 0.000 1.005 187 S CA 0.045 58.262 58.200 0.028 0.000 0.949 187 S CB -1.101 62.123 63.200 0.039 0.000 0.774 187 S HN 0.019 nan 8.310 nan 0.000 0.510 188 L N 3.943 125.152 121.223 -0.024 0.000 2.515 188 L HA 0.354 4.694 4.340 -0.000 0.000 0.281 188 L C 0.898 177.691 176.870 -0.128 0.000 1.131 188 L CA 0.708 55.487 54.840 -0.103 0.000 0.905 188 L CB 0.282 42.297 42.059 -0.075 0.000 1.246 188 L HN 0.418 nan 8.230 nan 0.000 0.463 189 T N 1.020 115.449 114.554 -0.209 0.000 3.004 189 T HA 0.407 4.757 4.350 -0.000 0.000 0.266 189 T C 0.628 175.107 174.700 -0.368 0.000 0.986 189 T CA -0.426 61.542 62.100 -0.220 0.000 0.902 189 T CB 0.214 68.987 68.868 -0.158 0.000 1.118 189 T HN 0.383 nan 8.240 nan 0.000 0.522 190 R N 0.858 121.033 120.500 -0.541 0.000 2.564 190 R HA 0.615 4.955 4.340 -0.000 0.000 0.284 190 R C -1.606 174.193 176.300 -0.835 0.000 1.031 190 R CA -0.657 54.933 56.100 -0.850 0.000 0.904 190 R CB 1.917 31.472 30.300 -1.241 0.000 1.199 190 R HN 0.334 nan 8.270 nan 0.000 0.443 191 I N 3.521 123.593 120.570 -0.829 0.000 2.439 191 I HA 0.389 4.559 4.170 -0.000 0.000 0.283 191 I C -0.837 174.884 176.117 -0.661 0.000 1.023 191 I CA -0.592 60.336 61.300 -0.619 0.000 1.100 191 I CB 1.058 38.857 38.000 -0.335 0.000 1.238 191 I HN 0.270 nan 8.210 nan 0.000 0.445 192 F N 4.716 124.503 119.950 -0.272 0.000 2.469 192 F HA 0.619 5.146 4.527 0.000 0.000 0.332 192 F C 0.194 176.073 175.800 0.131 0.000 1.103 192 F CA -0.669 57.315 58.000 -0.026 0.000 0.979 192 F CB 1.586 40.630 39.000 0.073 0.000 1.137 192 F HN 0.357 nan 8.300 nan 0.000 0.463 193 C N 1.013 120.530 119.300 0.362 0.000 2.889 193 C HA 0.891 5.351 4.460 -0.000 0.000 0.307 193 C C 0.832 175.933 174.990 0.185 0.000 1.251 193 C CA -0.766 58.387 59.018 0.224 0.000 1.593 193 C CB 1.286 29.088 27.740 0.102 0.000 2.104 193 C HN 1.021 nan 8.230 nan 0.000 0.476 194 G N -0.784 108.056 108.800 0.067 0.000 3.075 194 G HA2 0.486 4.446 3.960 -0.000 0.000 0.156 194 G HA3 0.486 4.446 3.960 -0.000 0.000 0.156 194 G C 0.333 175.146 174.900 -0.145 0.000 1.403 194 G CA 1.074 46.167 45.100 -0.012 0.000 1.033 194 G HN 1.093 nan 8.290 nan 0.000 0.589 195 H N -1.410 117.442 119.070 -0.363 0.000 4.844 195 H HA -0.208 4.348 4.556 -0.000 0.000 0.071 195 H C 1.754 177.157 175.328 0.125 0.000 0.589 195 H CA 2.286 58.182 56.048 -0.254 0.000 1.006 195 H CB -1.248 28.137 29.762 -0.629 0.000 0.443 195 H HN 0.381 nan 8.280 nan 0.000 0.779 196 N N 1.419 120.173 118.700 0.090 0.000 2.467 196 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 196 N C -0.384 175.231 175.510 0.176 0.000 1.106 196 N CA 1.025 54.124 53.050 0.081 0.000 0.892 196 N CB -0.153 38.392 38.487 0.096 0.000 0.969 196 N HN 0.660 nan 8.380 nan 0.000 0.454 197 H N -0.652 118.393 119.070 -0.042 0.000 2.527 197 H HA -0.165 4.391 4.556 -0.000 0.000 0.321 197 H C -0.443 174.873 175.328 -0.020 0.000 1.092 197 H CA 0.803 56.812 56.048 -0.066 0.000 1.118 197 H CB -1.376 28.297 29.762 -0.147 0.000 1.536 197 H HN 0.189 nan 8.280 nan 0.000 0.407 198 S N 0.429 116.186 115.700 0.095 0.000 2.558 198 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 198 S C -1.185 173.458 174.600 0.072 0.000 1.143 198 S CA -1.046 57.209 58.200 0.091 0.000 0.865 198 S CB 1.722 65.005 63.200 0.139 0.000 1.102 198 S HN 0.289 nan 8.310 nan 0.000 0.454 199 L N 4.114 125.370 121.223 0.055 0.000 2.295 199 L HA 0.668 5.008 4.340 -0.000 0.000 0.288 199 L C -0.527 176.382 176.870 0.065 0.000 1.079 199 L CA 0.801 55.673 54.840 0.054 0.000 0.830 199 L CB 0.553 42.632 42.059 0.033 0.000 1.200 199 L HN 0.763 nan 8.230 nan 0.000 0.438 200 T N 6.957 121.564 114.554 0.089 0.000 2.881 200 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 200 T C -0.468 174.285 174.700 0.089 0.000 0.990 200 T CA -0.497 61.656 62.100 0.089 0.000 0.976 200 T CB 1.199 70.162 68.868 0.159 0.000 0.970 200 T HN 0.637 nan 8.240 nan 0.000 0.438 201 M N 1.507 121.145 119.600 0.064 0.000 2.457 201 M HA 0.880 5.360 4.480 -0.000 0.000 0.300 201 M C -0.854 175.472 176.300 0.044 0.000 1.141 201 M CA -0.637 54.701 55.300 0.064 0.000 0.901 201 M CB 2.587 35.233 32.600 0.076 0.000 1.687 201 M HN 0.502 nan 8.290 nan 0.000 0.449 202 T N 0.178 114.754 114.554 0.036 0.000 2.671 202 T HA 0.443 4.793 4.350 -0.000 0.000 0.300 202 T C -2.171 172.543 174.700 0.024 0.000 1.238 202 T CA -0.443 61.678 62.100 0.035 0.000 1.020 202 T CB 2.253 71.153 68.868 0.054 0.000 1.503 202 T HN 0.867 nan 8.240 nan 0.000 0.497 203 Q N 1.648 121.472 119.800 0.040 0.000 2.289 203 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 203 Q C -2.348 173.706 176.000 0.090 0.000 1.038 203 Q CA -0.634 55.188 55.803 0.031 0.000 0.812 203 Q CB 1.911 30.650 28.738 0.002 0.000 1.300 203 Q HN 0.806 nan 8.270 nan 0.000 0.427 204 Y N 5.949 126.217 120.300 -0.053 0.000 2.326 204 Y HA 0.419 4.969 4.550 -0.000 0.000 0.329 204 Y C 0.208 176.079 175.900 -0.048 0.000 0.973 204 Y CA -0.135 57.939 58.100 -0.043 0.000 1.162 204 Y CB 0.629 39.063 38.460 -0.044 0.000 1.147 204 Y HN 0.900 nan 8.280 nan 0.000 0.456 205 R N 1.257 121.484 120.500 -0.454 0.000 3.772 205 R HA -0.311 4.029 4.340 -0.000 0.000 0.480 205 R C 1.434 177.658 176.300 -0.126 0.000 0.241 205 R CA 1.650 57.576 56.100 -0.291 0.000 1.508 205 R CB -1.263 28.870 30.300 -0.278 0.000 0.956 205 R HN 0.849 nan 8.270 nan 0.000 0.583 206 Q N 2.191 121.942 119.800 -0.081 0.000 2.444 206 Q HA 0.260 4.600 4.340 -0.000 0.000 0.206 206 Q C 0.094 176.056 176.000 -0.064 0.000 0.948 206 Q CA 1.240 57.008 55.803 -0.059 0.000 0.946 206 Q CB 0.403 29.114 28.738 -0.045 0.000 1.027 206 Q HN 0.509 nan 8.270 nan 0.000 0.513 207 A N 1.642 124.429 122.820 -0.054 0.000 2.290 207 A HA 0.558 4.878 4.320 -0.000 0.000 0.310 207 A C -0.795 176.723 177.584 -0.110 0.000 1.202 207 A CA -0.749 51.225 52.037 -0.104 0.000 0.837 207 A CB 0.523 19.465 19.000 -0.095 0.000 1.139 207 A HN 0.473 nan 8.150 nan 0.000 0.509 208 L N 3.719 124.831 121.223 -0.184 0.000 2.290 208 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 208 L C -0.983 175.708 176.870 -0.299 0.000 1.078 208 L CA -0.316 54.419 54.840 -0.175 0.000 0.815 208 L CB 0.346 42.322 42.059 -0.137 0.000 1.162 208 L HN 0.614 nan 8.230 nan 0.000 0.435 209 I N 4.739 125.198 120.570 -0.186 0.000 2.436 209 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 209 I C -0.420 175.646 176.117 -0.085 0.000 1.010 209 I CA -0.204 60.977 61.300 -0.198 0.000 1.098 209 I CB 1.890 39.826 38.000 -0.107 0.000 1.266 209 I HN 0.553 nan 8.210 nan 0.000 0.434 210 S N 3.827 119.500 115.700 -0.044 0.000 2.546 210 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 210 S C -0.384 174.340 174.600 0.206 0.000 1.140 210 S CA -0.547 57.737 58.200 0.139 0.000 0.920 210 S CB 1.578 64.948 63.200 0.282 0.000 1.083 210 S HN 0.721 nan 8.310 nan 0.000 0.476 211 T N 2.219 116.867 114.554 0.156 0.000 2.902 211 T HA 0.756 5.106 4.350 -0.000 0.000 0.280 211 T C -0.415 174.350 174.700 0.110 0.000 0.992 211 T CA -0.597 61.585 62.100 0.136 0.000 1.015 211 T CB 0.645 69.579 68.868 0.110 0.000 1.044 211 T HN 0.351 nan 8.240 nan 0.000 0.520 212 L N 1.870 123.121 121.223 0.047 0.000 2.333 212 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 212 L C -2.337 174.501 176.870 -0.053 0.000 1.010 212 L CA -2.397 52.419 54.840 -0.040 0.000 0.818 212 L CB 1.626 43.577 42.059 -0.181 0.000 1.306 212 L HN 0.515 nan 8.230 nan 0.000 0.430 213 P HA 0.156 nan 4.420 nan 0.000 0.270 213 P C -0.236 176.974 177.300 -0.150 0.000 1.223 213 P CA -0.277 62.784 63.100 -0.065 0.000 0.785 213 P CB 0.436 32.106 31.700 -0.051 0.000 0.923 214 G N -0.134 108.540 108.800 -0.211 0.000 2.634 214 G HA2 0.266 4.226 3.960 -0.000 0.000 0.255 214 G HA3 0.266 4.226 3.960 -0.000 0.000 0.255 214 G C 1.033 175.838 174.900 -0.158 0.000 1.205 214 G CA -0.104 44.808 45.100 -0.313 0.000 0.884 214 G HN 0.521 nan 8.290 nan 0.000 0.549 215 T N -2.426 112.043 114.554 -0.142 0.000 3.023 215 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 215 T C 1.529 176.193 174.700 -0.060 0.000 1.093 215 T CA 1.322 63.367 62.100 -0.091 0.000 1.129 215 T CB 0.007 68.814 68.868 -0.102 0.000 0.899 215 T HN 0.185 nan 8.240 nan 0.000 0.491 216 V N 0.855 120.748 119.914 -0.035 0.000 4.233 216 V HA 0.269 4.389 4.120 -0.000 0.000 0.183 216 V C 0.734 176.895 176.094 0.112 0.000 1.097 216 V CA -0.295 62.029 62.300 0.041 0.000 1.385 216 V CB -0.507 31.345 31.823 0.048 0.000 1.805 216 V HN 0.642 nan 8.190 nan 0.000 0.496 217 H N 1.721 120.793 119.070 0.003 0.000 2.481 217 H HA 0.685 5.241 4.556 -0.000 0.000 0.339 217 H C -1.096 174.346 175.328 0.190 0.000 1.131 217 H CA -0.692 55.408 56.048 0.086 0.000 1.301 217 H CB 1.025 30.815 29.762 0.047 0.000 1.476 217 H HN 0.329 nan 8.280 nan 0.000 0.529 218 Q N 1.336 121.222 119.800 0.144 0.000 2.359 218 Q HA 0.543 4.883 4.340 -0.000 0.000 0.275 218 Q C -0.593 175.476 176.000 0.115 0.000 1.082 218 Q CA -1.272 54.596 55.803 0.109 0.000 0.849 218 Q CB 2.935 31.730 28.738 0.095 0.000 1.377 218 Q HN 0.494 nan 8.270 nan 0.000 0.452 219 V N 2.946 122.917 119.914 0.094 0.000 2.444 219 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 219 V C -2.174 173.985 176.094 0.108 0.000 1.022 219 V CA -1.588 60.764 62.300 0.086 0.000 0.850 219 V CB 1.823 33.643 31.823 -0.005 0.000 0.992 219 V HN 0.648 nan 8.190 nan 0.000 0.426 220 P HA 0.122 nan 4.420 nan 0.000 0.274 220 P C -1.178 176.219 177.300 0.162 0.000 1.231 220 P CA -0.330 62.835 63.100 0.108 0.000 0.790 220 P CB 0.802 32.523 31.700 0.034 0.000 0.951 221 Y N 1.969 122.300 120.300 0.052 0.000 2.393 221 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 221 Y C -0.510 175.437 175.900 0.078 0.000 1.029 221 Y CA -0.155 57.986 58.100 0.069 0.000 1.239 221 Y CB 0.122 38.618 38.460 0.060 0.000 1.170 221 Y HN 0.338 nan 8.280 nan 0.000 0.515 222 C N 6.417 125.735 119.300 0.030 0.000 2.408 222 C HA 0.207 4.667 4.460 -0.000 0.000 0.321 222 C C 1.535 176.531 174.990 0.010 0.000 1.245 222 C CA -0.627 58.455 59.018 0.107 0.000 1.523 222 C CB 0.832 28.642 27.740 0.117 0.000 2.178 222 C HN 1.016 nan 8.230 nan 0.000 0.488 223 H N 0.900 120.016 119.070 0.075 0.000 2.436 223 H HA -0.005 4.551 4.556 -0.000 0.000 0.294 223 H C 1.673 177.012 175.328 0.018 0.000 1.048 223 H CA 1.783 57.862 56.048 0.053 0.000 1.353 223 H CB 0.559 30.422 29.762 0.167 0.000 1.414 223 H HN 0.816 nan 8.280 nan 0.000 0.536 224 A N 0.044 122.866 122.820 0.003 0.000 2.011 224 A HA 0.029 4.349 4.320 -0.000 0.000 0.204 224 A C 0.590 178.161 177.584 -0.023 0.000 1.520 224 A CA -0.034 51.970 52.037 -0.055 0.000 0.819 224 A CB -0.133 18.868 19.000 0.002 0.000 1.087 224 A HN 0.283 nan 8.150 nan 0.000 0.526 225 D N 1.743 122.163 120.400 0.035 0.000 2.570 225 D HA 0.013 4.653 4.640 -0.000 0.000 0.243 225 D C 1.073 177.383 176.300 0.016 0.000 1.171 225 D CA 1.212 55.245 54.000 0.054 0.000 0.879 225 D CB 0.683 41.578 40.800 0.158 0.000 1.143 225 D HN 0.375 nan 8.370 nan 0.000 0.511 226 T N -0.049 114.485 114.554 -0.032 0.000 3.145 226 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 226 T C 0.213 174.837 174.700 -0.125 0.000 1.039 226 T CA -0.721 61.342 62.100 -0.062 0.000 0.928 226 T CB 0.060 68.893 68.868 -0.057 0.000 1.029 226 T HN 0.125 nan 8.240 nan 0.000 0.554 227 D N 4.620 124.894 120.400 -0.210 0.000 2.488 227 D HA 0.128 4.768 4.640 -0.000 0.000 0.238 227 D C -2.155 173.834 176.300 -0.518 0.000 1.138 227 D CA -1.480 52.258 54.000 -0.438 0.000 0.873 227 D CB 1.107 41.459 40.800 -0.747 0.000 1.183 227 D HN 0.248 nan 8.370 nan 0.000 0.458 228 P HA 0.081 nan 4.420 nan 0.000 0.231 228 P C -0.847 176.382 177.300 -0.119 0.000 1.811 228 P CA -0.337 62.656 63.100 -0.178 0.000 1.051 228 P CB -0.559 31.087 31.700 -0.089 0.000 1.951 229 Y N 2.625 122.929 120.300 0.006 0.000 2.336 229 Y HA 0.264 4.813 4.550 -0.000 0.000 0.331 229 Y C 1.091 177.034 175.900 0.071 0.000 1.211 229 Y CA 0.264 58.350 58.100 -0.024 0.000 1.346 229 Y CB 0.317 38.755 38.460 -0.037 0.000 1.271 229 Y HN 0.332 nan 8.280 nan 0.000 0.538 230 Y N -0.604 119.811 120.300 0.191 0.000 2.615 230 Y HA 0.783 5.333 4.550 -0.000 0.000 0.341 230 Y C -1.472 174.522 175.900 0.157 0.000 1.089 230 Y CA -1.800 56.387 58.100 0.146 0.000 1.049 230 Y CB 1.721 40.282 38.460 0.168 0.000 1.296 230 Y HN 0.559 nan 8.280 nan 0.000 0.470 231 D N -0.156 120.404 120.400 0.267 0.000 2.677 231 D HA 0.376 5.016 4.640 -0.000 0.000 0.298 231 D C -1.521 174.929 176.300 0.250 0.000 1.250 231 D CA -0.744 53.353 54.000 0.162 0.000 0.888 231 D CB 1.359 42.191 40.800 0.054 0.000 1.397 231 D HN 0.670 nan 8.370 nan 0.000 0.461 232 L N 1.116 122.449 121.223 0.183 0.000 3.100 232 L HA 0.333 4.673 4.340 -0.000 0.000 0.259 232 L C 0.168 177.102 176.870 0.107 0.000 1.316 232 L CA -0.521 54.420 54.840 0.168 0.000 0.992 232 L CB 0.007 42.171 42.059 0.174 0.000 1.390 232 L HN 0.526 nan 8.230 nan 0.000 0.550 233 S N -0.862 114.891 115.700 0.089 0.000 2.589 233 S HA 0.334 4.804 4.470 -0.000 0.000 0.265 233 S C -2.370 172.260 174.600 0.050 0.000 1.342 233 S CA -1.119 57.116 58.200 0.058 0.000 1.005 233 S CB -0.038 63.188 63.200 0.044 0.000 0.909 233 S HN 0.043 nan 8.310 nan 0.000 0.555 234 P HA 0.287 nan 4.420 nan 0.000 0.265 234 P C -0.657 176.649 177.300 0.009 0.000 1.193 234 P CA 0.101 63.213 63.100 0.020 0.000 0.765 234 P CB 0.165 31.869 31.700 0.008 0.000 0.823 235 A N 2.997 125.817 122.820 0.001 0.000 2.286 235 A HA 0.718 5.038 4.320 -0.000 0.000 0.286 235 A C 0.170 177.739 177.584 -0.024 0.000 1.097 235 A CA 0.072 52.100 52.037 -0.015 0.000 0.821 235 A CB 0.381 19.369 19.000 -0.020 0.000 1.076 235 A HN 0.614 nan 8.150 nan 0.000 0.490 236 S N -1.027 114.654 115.700 -0.032 0.000 2.636 236 S HA 0.654 5.124 4.470 -0.000 0.000 0.268 236 S C -0.388 174.188 174.600 -0.041 0.000 1.159 236 S CA -0.184 58.002 58.200 -0.023 0.000 0.815 236 S CB 0.478 63.660 63.200 -0.030 0.000 1.130 236 S HN 2.161 nan 8.310 nan 0.000 0.471 237 C N 0.429 119.715 119.300 -0.025 0.000 2.973 237 C HA 0.940 5.400 4.460 -0.000 0.000 0.329 237 C C -0.957 173.940 174.990 -0.156 0.000 1.327 237 C CA -0.864 58.095 59.018 -0.098 0.000 1.632 237 C CB 0.304 27.992 27.740 -0.087 0.000 2.098 237 C HN 0.894 nan 8.230 nan 0.000 0.469 238 L N 1.907 122.961 121.223 -0.280 0.000 2.317 238 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 238 L C -0.187 176.322 176.870 -0.601 0.000 1.024 238 L CA -0.538 54.046 54.840 -0.426 0.000 0.810 238 L CB 1.589 43.346 42.059 -0.504 0.000 1.240 238 L HN 0.706 nan 8.230 nan 0.000 0.427 239 M N 3.626 122.744 119.600 -0.803 0.000 2.238 239 M HA 0.346 4.826 4.480 -0.000 0.000 0.350 239 M C -0.854 174.906 176.300 -0.900 0.000 1.138 239 M CA -0.329 54.418 55.300 -0.920 0.000 1.040 239 M CB 0.989 32.793 32.600 -1.326 0.000 1.639 239 M HN 0.521 nan 8.290 nan 0.000 0.451 240 H N 1.420 120.239 119.070 -0.418 0.000 2.481 240 H HA 0.576 5.132 4.556 -0.000 0.000 0.333 240 H C -0.523 174.466 175.328 -0.565 0.000 1.066 240 H CA -0.602 55.164 56.048 -0.469 0.000 1.209 240 H CB 1.867 31.389 29.762 -0.402 0.000 1.445 240 H HN 0.477 nan 8.280 nan 0.000 0.488 241 R N 2.458 122.728 120.500 -0.383 0.000 2.561 241 R HA 0.223 4.563 4.340 -0.000 0.000 0.297 241 R C -1.035 175.058 176.300 -0.345 0.000 0.969 241 R CA -1.108 54.821 56.100 -0.285 0.000 0.879 241 R CB 1.404 31.697 30.300 -0.013 0.000 1.178 241 R HN 0.536 nan 8.270 nan 0.000 0.445 242 Q N 2.734 122.354 119.800 -0.302 0.000 2.296 242 Q HA 0.231 4.571 4.340 -0.000 0.000 0.263 242 Q C -1.391 174.584 176.000 -0.042 0.000 1.026 242 Q CA 0.047 55.767 55.803 -0.138 0.000 0.912 242 Q CB 1.222 29.911 28.738 -0.082 0.000 1.198 242 Q HN 0.361 nan 8.270 nan 0.000 0.407 243 V N 5.648 125.566 119.914 0.008 0.000 2.340 243 V HA 0.626 4.746 4.120 -0.000 0.000 0.277 243 V C 0.833 176.953 176.094 0.044 0.000 1.017 243 V CA 0.140 62.454 62.300 0.023 0.000 0.820 243 V CB 0.216 32.056 31.823 0.029 0.000 1.028 243 V HN 1.044 nan 8.190 nan 0.000 0.436 244 G N 4.930 113.755 108.800 0.041 0.000 2.591 244 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.298 244 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.298 244 G C 0.626 175.564 174.900 0.064 0.000 1.195 244 G CA 0.806 45.934 45.100 0.047 0.000 0.989 244 G HN 0.628 nan 8.290 nan 0.000 0.551 245 E N 1.036 121.275 120.200 0.066 0.000 2.502 245 E HA 0.211 4.561 4.350 -0.000 0.000 0.194 245 E C 0.789 177.453 176.600 0.107 0.000 1.062 245 E CA 0.400 56.848 56.400 0.080 0.000 0.867 245 E CB 0.172 29.909 29.700 0.062 0.000 0.888 245 E HN 0.325 nan 8.360 nan 0.000 0.510 246 Q N -0.164 119.704 119.800 0.114 0.000 2.293 246 Q HA 0.145 4.485 4.340 -0.000 0.000 0.261 246 Q C -0.971 175.159 176.000 0.217 0.000 0.960 246 Q CA -0.465 55.429 55.803 0.151 0.000 0.882 246 Q CB 0.985 29.793 28.738 0.116 0.000 1.275 246 Q HN 0.267 nan 8.270 nan 0.000 0.445 247 W N 5.038 126.382 121.300 0.073 0.000 2.335 247 W HA 0.415 5.075 4.660 0.000 0.000 0.306 247 W C -1.460 175.144 176.519 0.142 0.000 1.216 247 W CA -0.484 56.923 57.345 0.103 0.000 1.237 247 W CB 0.711 30.229 29.460 0.097 0.000 1.243 247 W HN 0.235 nan 8.180 nan 0.000 0.493 248 V N 6.128 126.155 119.914 0.190 0.000 2.448 248 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 248 V C -0.070 176.171 176.094 0.245 0.000 1.025 248 V CA -0.606 61.844 62.300 0.250 0.000 0.859 248 V CB 1.703 33.626 31.823 0.167 0.000 0.988 248 V HN 0.503 nan 8.190 nan 0.000 0.431 249 S N 4.532 120.449 115.700 0.362 0.000 2.472 249 S HA 0.833 5.303 4.470 -0.000 0.000 0.303 249 S C -1.057 173.659 174.600 0.192 0.000 1.099 249 S CA -0.554 57.778 58.200 0.220 0.000 1.077 249 S CB 1.195 64.617 63.200 0.370 0.000 1.031 249 S HN 0.734 nan 8.310 nan 0.000 0.487 250 Y N -0.194 120.086 120.300 -0.034 0.000 2.534 250 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 250 Y C -0.598 175.280 175.900 -0.038 0.000 1.031 250 Y CA -1.286 56.803 58.100 -0.017 0.000 1.022 250 Y CB 0.909 39.364 38.460 -0.009 0.000 1.292 250 Y HN 0.545 nan 8.280 nan 0.000 0.459 251 Q N 3.021 122.895 119.800 0.123 0.000 2.288 251 Q HA 0.185 4.525 4.340 -0.000 0.000 0.254 251 Q C -1.323 174.746 176.000 0.114 0.000 0.932 251 Q CA -0.508 55.315 55.803 0.034 0.000 0.902 251 Q CB 0.644 29.395 28.738 0.021 0.000 1.203 251 Q HN 0.905 nan 8.270 nan 0.000 0.415 252 H N 2.806 121.851 119.070 -0.041 0.000 2.646 252 H HA 0.214 4.770 4.556 -0.000 0.000 0.328 252 H C -1.298 174.027 175.328 -0.005 0.000 0.998 252 H CA -0.313 55.739 56.048 0.007 0.000 1.225 252 H CB 1.703 31.446 29.762 -0.033 0.000 1.457 252 H HN 0.668 nan 8.280 nan 0.000 0.505 253 S N 4.243 119.760 115.700 -0.305 0.000 2.549 253 S HA 0.109 4.579 4.470 -0.000 0.000 0.283 253 S C 1.239 175.784 174.600 -0.093 0.000 1.320 253 S CA -0.504 57.606 58.200 -0.150 0.000 1.058 253 S CB 0.203 63.321 63.200 -0.136 0.000 0.882 253 S HN 0.712 nan 8.310 nan 0.000 0.498 254 L N 3.759 124.969 121.223 -0.022 0.000 2.667 254 L HA 0.346 4.686 4.340 -0.000 0.000 0.232 254 L C 1.121 177.885 176.870 -0.177 0.000 1.138 254 L CA -0.309 54.504 54.840 -0.045 0.000 0.921 254 L CB -0.438 41.610 42.059 -0.019 0.000 1.180 254 L HN 0.664 nan 8.230 nan 0.000 0.487 255 A N -0.757 122.005 122.820 -0.095 0.000 2.304 255 A HA 0.355 4.675 4.320 -0.000 0.000 0.271 255 A C -0.419 177.036 177.584 -0.215 0.000 1.091 255 A CA -0.267 51.702 52.037 -0.114 0.000 0.812 255 A CB 0.149 19.188 19.000 0.064 0.000 1.056 255 A HN 0.193 nan 8.150 nan 0.000 0.489 256 H N 0.538 119.626 119.070 0.029 0.000 2.517 256 H HA 0.496 5.052 4.556 0.000 0.000 0.317 256 H C -1.079 174.217 175.328 -0.054 0.000 1.080 256 H CA 0.404 56.374 56.048 -0.130 0.000 1.301 256 H CB 0.721 30.425 29.762 -0.097 0.000 1.425 256 H HN 0.667 nan 8.280 nan 0.000 0.471 257 Y N -0.474 119.866 120.300 0.066 0.000 2.655 257 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 257 Y C -0.687 175.207 175.900 -0.009 0.000 1.154 257 Y CA -1.721 56.397 58.100 0.030 0.000 1.055 257 Y CB 0.424 38.889 38.460 0.008 0.000 1.295 257 Y HN 0.598 nan 8.280 nan 0.000 0.465 258 A N 1.291 124.260 122.820 0.249 0.000 2.425 258 A HA 0.702 5.022 4.320 -0.000 0.000 0.249 258 A C 0.766 178.260 177.584 -0.150 0.000 1.084 258 A CA 0.651 52.738 52.037 0.084 0.000 0.781 258 A CB -0.839 18.350 19.000 0.315 0.000 1.019 258 A HN 2.275 nan 8.150 nan 0.000 0.490 259 G N 1.836 110.171 108.800 -0.774 0.000 2.422 259 G HA2 0.194 4.154 3.960 -0.000 0.000 0.607 259 G HA3 0.194 4.154 3.960 -0.000 0.000 0.607 259 G C -2.871 171.713 174.900 -0.527 0.000 1.270 259 G CA -0.344 43.996 45.100 -1.266 0.000 0.992 259 G HN 0.985 nan 8.290 nan 0.000 0.499 260 P HA 0.605 nan 4.420 nan 0.000 0.276 260 P C -0.332 176.772 177.300 -0.327 0.000 1.252 260 P CA -0.384 62.576 63.100 -0.234 0.000 0.802 260 P CB 0.622 32.321 31.700 -0.001 0.000 1.035 261 W N -0.608 120.731 121.300 0.065 0.000 3.021 261 W HA 0.502 5.162 4.660 -0.000 0.000 0.337 261 W C -0.717 175.836 176.519 0.057 0.000 1.171 261 W CA -0.727 56.648 57.345 0.050 0.000 1.060 261 W CB 1.110 30.594 29.460 0.041 0.000 1.472 261 W HN 0.067 nan 8.180 nan 0.000 0.594 262 L N 1.379 122.782 121.223 0.301 0.000 2.307 262 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 262 L C -0.358 176.616 176.870 0.174 0.000 1.023 262 L CA -1.100 53.861 54.840 0.201 0.000 0.810 262 L CB 1.124 43.265 42.059 0.136 0.000 1.231 262 L HN 0.268 nan 8.230 nan 0.000 0.423 263 Y N 3.879 124.227 120.300 0.079 0.000 2.610 263 Y HA 0.042 4.592 4.550 0.000 0.000 0.332 263 Y C -0.130 175.788 175.900 0.031 0.000 1.201 263 Y CA 0.332 58.458 58.100 0.044 0.000 1.465 263 Y CB 0.518 38.998 38.460 0.032 0.000 1.283 263 Y HN 0.518 nan 8.280 nan 0.000 0.563 264 D N 5.078 125.029 120.400 -0.749 0.000 2.788 264 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 264 D C -0.047 175.822 176.300 -0.718 0.000 1.236 264 D CA -0.325 53.372 54.000 -0.505 0.000 0.898 264 D CB 1.562 42.221 40.800 -0.235 0.000 1.401 264 D HN 0.843 nan 8.370 nan 0.000 0.549 265 E N 1.913 121.852 120.200 -0.437 0.000 2.118 265 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 265 E C 1.690 178.190 176.600 -0.167 0.000 0.992 265 E CA 0.941 57.201 56.400 -0.234 0.000 0.804 265 E CB 0.092 29.807 29.700 0.026 0.000 0.741 265 E HN 0.517 nan 8.360 nan 0.000 0.458 266 N N 0.743 119.360 118.700 -0.138 0.000 2.166 266 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 266 N C 1.831 177.272 175.510 -0.115 0.000 1.019 266 N CA 0.943 53.936 53.050 -0.095 0.000 0.856 266 N CB 0.041 38.485 38.487 -0.070 0.000 0.993 266 N HN 0.160 nan 8.380 nan 0.000 0.426 267 I N 0.093 120.561 120.570 -0.168 0.000 2.406 267 I HA -0.159 4.011 4.170 -0.000 0.000 0.249 267 I C 2.622 178.644 176.117 -0.159 0.000 1.122 267 I CA 0.389 61.594 61.300 -0.159 0.000 1.431 267 I CB -0.326 37.569 38.000 -0.175 0.000 1.087 267 I HN 0.146 nan 8.210 nan 0.000 0.424 268 S N -0.179 115.389 115.700 -0.220 0.000 2.353 268 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 268 S C 1.021 175.592 174.600 -0.047 0.000 1.035 268 S CA 1.036 59.164 58.200 -0.119 0.000 1.025 268 S CB -0.073 63.072 63.200 -0.090 0.000 0.902 268 S HN 0.481 nan 8.310 nan 0.000 0.440 269 C N 3.666 122.939 119.300 -0.046 0.000 2.816 269 C HA 0.503 4.963 4.460 -0.000 0.000 0.255 269 C C -2.380 172.592 174.990 -0.031 0.000 1.141 269 C CA -1.762 57.243 59.018 -0.021 0.000 1.554 269 C CB 0.285 28.027 27.740 0.004 0.000 1.778 269 C HN 0.500 nan 8.230 nan 0.000 0.429 270 P HA 0.291 nan 4.420 nan 0.000 0.272 270 P C 0.102 177.388 177.300 -0.023 0.000 1.223 270 P CA 0.541 63.620 63.100 -0.035 0.000 0.784 270 P CB 0.816 32.493 31.700 -0.038 0.000 0.923 271 T N 0.000 114.541 114.554 -0.021 0.000 3.816 271 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658