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 1o5x_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.291 176.300 -0.016 0.000 0.893 3 R CA 0.000 56.120 56.100 0.033 0.000 0.921 3 R CB 0.000 30.359 30.300 0.099 0.000 0.687 4 K N 3.065 123.497 120.400 0.054 0.000 2.339 4 K HA 0.214 4.548 4.320 0.023 0.000 0.286 4 K C -0.576 176.143 176.600 0.198 0.000 1.050 4 K CA -0.109 56.215 56.287 0.062 0.000 0.956 4 K CB 0.522 33.089 32.500 0.112 0.000 0.990 4 K HN 0.440 nan 8.250 nan 0.000 0.475 5 Y N 2.890 123.224 120.300 0.056 0.000 2.511 5 Y HA 0.016 4.580 4.550 0.023 0.000 0.347 5 Y C 0.066 176.032 175.900 0.110 0.000 1.257 5 Y CA -0.573 57.550 58.100 0.038 0.000 1.469 5 Y CB 0.558 38.989 38.460 -0.048 0.000 1.353 5 Y HN 0.519 nan 8.280 nan 0.000 0.617 6 F N 1.767 121.744 119.950 0.046 0.000 2.653 6 F HA 0.470 5.011 4.527 0.023 0.000 0.327 6 F C -1.793 173.971 175.800 -0.059 0.000 1.195 6 F CA -0.767 57.234 58.000 0.001 0.000 0.993 6 F CB 0.846 39.867 39.000 0.036 0.000 1.259 6 F HN 0.043 nan 8.300 nan 0.000 0.478 7 V N 5.641 125.507 119.914 -0.079 0.000 2.378 7 V HA 0.837 4.971 4.120 0.023 0.000 0.288 7 V C -0.318 175.838 176.094 0.102 0.000 1.016 7 V CA -0.508 61.831 62.300 0.064 0.000 0.840 7 V CB 1.242 33.044 31.823 -0.035 0.000 0.994 7 V HN 0.880 nan 8.190 nan 0.000 0.431 8 A N 3.961 126.975 122.820 0.324 0.000 2.365 8 A HA 0.927 5.261 4.320 0.023 0.000 0.318 8 A C -0.066 177.723 177.584 0.341 0.000 1.091 8 A CA -0.474 51.755 52.037 0.320 0.000 0.763 8 A CB 1.632 20.928 19.000 0.493 0.000 1.248 8 A HN 1.259 nan 8.150 nan 0.000 0.442 9 A N 2.411 125.326 122.820 0.158 0.000 2.280 9 A HA 0.531 4.864 4.320 0.023 0.000 0.320 9 A C -0.119 177.465 177.584 -0.001 0.000 1.366 9 A CA -0.550 51.404 52.037 -0.138 0.000 0.938 9 A CB -0.289 18.397 19.000 -0.524 0.000 1.157 9 A HN 0.728 nan 8.150 nan 0.000 0.536 10 N N 3.042 121.791 118.700 0.080 0.000 2.521 10 N HA 0.108 4.862 4.740 0.023 0.000 0.236 10 N C 0.190 175.815 175.510 0.191 0.000 1.067 10 N CA -0.656 52.443 53.050 0.081 0.000 0.939 10 N CB 0.106 38.596 38.487 0.006 0.000 1.201 10 N HN 0.671 nan 8.380 nan 0.000 0.511 11 W N 3.603 124.923 121.300 0.033 0.000 2.611 11 W HA 0.067 4.740 4.660 0.022 0.000 0.251 11 W C 1.067 177.578 176.519 -0.013 0.000 1.265 11 W CA -0.160 57.185 57.345 -0.001 0.000 1.295 11 W CB -0.586 28.886 29.460 0.020 0.000 1.129 11 W HN 0.537 nan 8.180 nan 0.000 0.630 12 K N -1.317 119.187 120.400 0.172 0.000 2.009 12 K HA -0.355 3.979 4.320 0.023 0.000 0.262 12 K C 0.260 176.908 176.600 0.080 0.000 1.647 12 K CA 1.310 57.622 56.287 0.043 0.000 0.655 12 K CB -1.669 30.823 32.500 -0.014 0.000 0.797 12 K HN 0.034 nan 8.250 nan 0.000 0.855 13 C N 3.456 122.776 119.300 0.033 0.000 2.379 13 C HA 0.327 4.801 4.460 0.023 0.000 0.476 13 C C -0.842 174.169 174.990 0.036 0.000 1.068 13 C CA -0.324 58.712 59.018 0.031 0.000 1.406 13 C CB -2.128 25.610 27.740 -0.004 0.000 1.496 13 C HN 0.367 nan 8.230 nan 0.000 0.551 14 N N 1.724 120.469 118.700 0.074 0.000 2.331 14 N HA 0.692 5.446 4.740 0.023 0.000 0.280 14 N C -0.621 174.901 175.510 0.020 0.000 1.155 14 N CA 0.171 53.229 53.050 0.014 0.000 0.822 14 N CB 2.192 40.646 38.487 -0.054 0.000 1.619 14 N HN 0.801 nan 8.380 nan 0.000 0.476 15 G N 0.086 108.858 108.800 -0.047 0.000 2.379 15 G HA2 0.154 4.128 3.960 0.023 0.000 0.609 15 G HA3 0.154 4.128 3.960 0.023 0.000 0.609 15 G C -0.892 173.946 174.900 -0.102 0.000 1.484 15 G CA -0.630 44.359 45.100 -0.185 0.000 0.921 15 G HN 0.673 nan 8.290 nan 0.000 0.658 16 T N -0.622 113.786 114.554 -0.244 0.000 2.926 16 T HA 0.693 5.057 4.350 0.023 0.000 0.289 16 T C 1.701 176.194 174.700 -0.344 0.000 1.054 16 T CA -0.515 61.467 62.100 -0.197 0.000 1.015 16 T CB 1.713 70.499 68.868 -0.137 0.000 1.167 16 T HN 0.646 nan 8.240 nan 0.000 0.526 17 L N 0.099 121.157 121.223 -0.275 0.000 2.079 17 L HA -0.080 4.273 4.340 0.023 0.000 0.210 17 L C 2.905 179.611 176.870 -0.273 0.000 1.081 17 L CA 1.959 56.601 54.840 -0.331 0.000 0.752 17 L CB -0.521 41.347 42.059 -0.317 0.000 0.896 17 L HN 0.907 nan 8.230 nan 0.000 0.433 18 E N 0.242 120.316 120.200 -0.211 0.000 2.072 18 E HA -0.215 4.149 4.350 0.023 0.000 0.191 18 E C 2.286 178.762 176.600 -0.206 0.000 0.985 18 E CA 1.466 57.759 56.400 -0.177 0.000 0.801 18 E CB 0.085 29.704 29.700 -0.134 0.000 0.750 18 E HN 0.474 nan 8.360 nan 0.000 0.452 19 S N 0.227 115.782 115.700 -0.242 0.000 2.383 19 S HA -0.117 4.367 4.470 0.023 0.000 0.227 19 S C 2.038 176.419 174.600 -0.365 0.000 1.026 19 S CA 0.934 58.965 58.200 -0.282 0.000 0.981 19 S CB -0.441 62.583 63.200 -0.293 0.000 0.818 19 S HN 0.342 nan 8.310 nan 0.000 0.472 20 I N 1.447 121.776 120.570 -0.402 0.000 2.353 20 I HA -0.103 4.081 4.170 0.023 0.000 0.248 20 I C 2.706 178.659 176.117 -0.274 0.000 1.119 20 I CA 1.069 62.121 61.300 -0.414 0.000 1.417 20 I CB -0.233 37.552 38.000 -0.358 0.000 1.078 20 I HN 0.274 nan 8.210 nan 0.000 0.421 21 K N 0.209 120.477 120.400 -0.220 0.000 2.032 21 K HA -0.202 4.132 4.320 0.023 0.000 0.209 21 K C 2.372 178.876 176.600 -0.159 0.000 1.048 21 K CA 1.832 58.026 56.287 -0.155 0.000 0.927 21 K CB -0.274 32.149 32.500 -0.128 0.000 0.712 21 K HN 0.157 nan 8.250 nan 0.000 0.441 22 S N 0.863 116.454 115.700 -0.181 0.000 2.368 22 S HA -0.111 4.373 4.470 0.023 0.000 0.224 22 S C 1.893 176.368 174.600 -0.207 0.000 1.029 22 S CA 0.826 58.929 58.200 -0.161 0.000 0.988 22 S CB -0.120 62.989 63.200 -0.152 0.000 0.838 22 S HN 0.206 nan 8.310 nan 0.000 0.462 23 L N 1.899 122.926 121.223 -0.326 0.000 2.072 23 L HA 0.015 4.369 4.340 0.023 0.000 0.205 23 L C 2.718 179.206 176.870 -0.636 0.000 1.079 23 L CA 2.576 57.113 54.840 -0.504 0.000 0.752 23 L CB -1.406 40.245 42.059 -0.681 0.000 0.906 23 L HN 0.588 nan 8.230 nan 0.000 0.436 24 T N -2.987 111.300 114.554 -0.445 0.000 2.788 24 T HA -0.207 4.157 4.350 0.023 0.000 0.268 24 T C 1.819 176.443 174.700 -0.126 0.000 1.044 24 T CA 1.524 63.441 62.100 -0.305 0.000 1.139 24 T CB -0.833 67.951 68.868 -0.139 0.000 0.867 24 T HN 0.394 nan 8.240 nan 0.000 0.454 25 N N 2.043 120.685 118.700 -0.097 0.000 2.120 25 N HA -0.154 4.600 4.740 0.023 0.000 0.188 25 N C 2.071 177.613 175.510 0.054 0.000 1.024 25 N CA 1.961 55.006 53.050 -0.008 0.000 0.852 25 N CB -0.452 38.019 38.487 -0.025 0.000 1.003 25 N HN 0.620 nan 8.380 nan 0.000 0.424 26 S N -0.883 114.837 115.700 0.033 0.000 2.383 26 S HA -0.086 4.398 4.470 0.023 0.000 0.227 26 S C 1.836 176.643 174.600 0.344 0.000 1.026 26 S CA 0.621 58.911 58.200 0.151 0.000 0.981 26 S CB -0.722 62.561 63.200 0.139 0.000 0.818 26 S HN 0.214 nan 8.310 nan 0.000 0.472 27 F N 3.013 123.010 119.950 0.077 0.000 2.146 27 F HA 0.122 4.663 4.527 0.022 0.000 0.298 27 F C 2.381 178.369 175.800 0.313 0.000 1.096 27 F CA 0.265 58.336 58.000 0.119 0.000 1.275 27 F CB -1.478 37.374 39.000 -0.245 0.000 1.008 27 F HN 0.241 nan 8.300 nan 0.000 0.480 28 N N 0.580 119.531 118.700 0.418 0.000 2.364 28 N HA -0.157 4.596 4.740 0.023 0.000 0.183 28 N C 1.333 177.029 175.510 0.310 0.000 1.022 28 N CA 0.693 53.996 53.050 0.422 0.000 0.883 28 N CB -0.563 38.068 38.487 0.239 0.000 0.965 28 N HN 0.237 nan 8.380 nan 0.000 0.438 29 N N 0.646 119.501 118.700 0.258 0.000 2.453 29 N HA -0.071 4.683 4.740 0.023 0.000 0.183 29 N C 0.281 175.908 175.510 0.195 0.000 1.041 29 N CA 0.066 53.227 53.050 0.185 0.000 0.900 29 N CB -0.121 38.456 38.487 0.149 0.000 0.961 29 N HN 0.237 nan 8.380 nan 0.000 0.443 30 L N 1.542 122.935 121.223 0.283 0.000 2.313 30 L HA 0.173 4.527 4.340 0.023 0.000 0.282 30 L C -0.300 176.716 176.870 0.244 0.000 1.092 30 L CA -0.423 54.574 54.840 0.261 0.000 0.831 30 L CB 0.498 42.737 42.059 0.301 0.000 1.159 30 L HN -0.129 nan 8.230 nan 0.000 0.442 31 D N 5.175 125.665 120.400 0.149 0.000 2.295 31 D HA 0.383 5.037 4.640 0.023 0.000 0.248 31 D C -0.865 175.519 176.300 0.140 0.000 1.154 31 D CA 0.223 54.264 54.000 0.068 0.000 0.857 31 D CB 0.193 41.013 40.800 0.032 0.000 1.117 31 D HN 0.336 nan 8.370 nan 0.000 0.468 32 F N 0.912 120.810 119.950 -0.086 0.000 2.685 32 F HA 0.466 5.007 4.527 0.023 0.000 0.315 32 F C -1.250 174.482 175.800 -0.113 0.000 1.126 32 F CA -1.268 56.671 58.000 -0.102 0.000 0.950 32 F CB 1.189 40.107 39.000 -0.137 0.000 1.360 32 F HN -0.002 nan 8.300 nan 0.000 0.469 33 D N 2.716 123.121 120.400 0.009 0.000 2.427 33 D HA 0.388 5.041 4.640 0.023 0.000 0.226 33 D C -1.916 174.385 176.300 0.001 0.000 1.076 33 D CA -2.711 51.235 54.000 -0.089 0.000 0.849 33 D CB 1.837 42.624 40.800 -0.022 0.000 1.052 33 D HN 0.321 nan 8.370 nan 0.000 0.515 34 P HA -0.079 nan 4.420 nan 0.000 0.237 34 P C 0.981 178.299 177.300 0.030 0.000 1.178 34 P CA 0.426 63.536 63.100 0.017 0.000 0.766 34 P CB 0.159 31.796 31.700 -0.107 0.000 0.876 35 S N -1.023 114.678 115.700 0.001 0.000 2.522 35 S HA 0.045 4.529 4.470 0.023 0.000 0.227 35 S C 1.655 176.272 174.600 0.028 0.000 0.986 35 S CA 0.428 58.637 58.200 0.014 0.000 0.929 35 S CB -0.419 62.778 63.200 -0.004 0.000 0.769 35 S HN 0.008 nan 8.310 nan 0.000 0.529 36 K N 0.035 120.457 120.400 0.038 0.000 2.370 36 K HA 0.442 4.776 4.320 0.023 0.000 0.194 36 K C -0.204 176.422 176.600 0.044 0.000 1.070 36 K CA 0.072 56.377 56.287 0.030 0.000 0.998 36 K CB 0.161 32.675 32.500 0.023 0.000 0.911 36 K HN 0.439 nan 8.250 nan 0.000 0.533 37 L N 1.445 122.716 121.223 0.079 0.000 2.482 37 L HA 0.390 4.743 4.340 0.023 0.000 0.263 37 L C -1.883 175.017 176.870 0.051 0.000 0.957 37 L CA -0.462 54.417 54.840 0.065 0.000 0.836 37 L CB 2.129 44.211 42.059 0.038 0.000 1.324 37 L HN -0.114 nan 8.230 nan 0.000 0.406 38 D N 3.831 124.226 120.400 -0.007 0.000 2.225 38 D HA 0.514 5.168 4.640 0.023 0.000 0.248 38 D C -0.823 175.260 176.300 -0.361 0.000 1.096 38 D CA 0.118 54.022 54.000 -0.160 0.000 0.863 38 D CB 2.257 42.921 40.800 -0.227 0.000 1.156 38 D HN 0.304 nan 8.370 nan 0.000 0.450 39 V N 2.590 122.319 119.914 -0.308 0.000 2.525 39 V HA 0.340 4.474 4.120 0.023 0.000 0.299 39 V C -0.085 175.890 176.094 -0.198 0.000 1.034 39 V CA -0.794 61.326 62.300 -0.300 0.000 0.863 39 V CB 2.050 33.629 31.823 -0.406 0.000 0.999 39 V HN 0.256 nan 8.190 nan 0.000 0.423 40 V N 5.165 124.897 119.914 -0.304 0.000 2.588 40 V HA 0.576 4.710 4.120 0.023 0.000 0.304 40 V C -0.323 175.578 176.094 -0.321 0.000 1.042 40 V CA -0.735 61.318 62.300 -0.411 0.000 0.877 40 V CB 2.135 33.481 31.823 -0.795 0.000 0.996 40 V HN 0.574 nan 8.190 nan 0.000 0.425 41 V N 4.669 124.329 119.914 -0.423 0.000 2.435 41 V HA 0.512 4.646 4.120 0.023 0.000 0.290 41 V C -0.814 174.859 176.094 -0.702 0.000 1.030 41 V CA -0.322 61.652 62.300 -0.543 0.000 0.881 41 V CB 1.500 32.989 31.823 -0.558 0.000 0.983 41 V HN 0.735 nan 8.190 nan 0.000 0.445 42 F N 6.705 126.391 119.950 -0.439 0.000 2.363 42 F HA 0.431 4.972 4.527 0.025 0.000 0.366 42 F C -2.000 173.668 175.800 -0.220 0.000 1.083 42 F CA -2.156 55.718 58.000 -0.211 0.000 1.176 42 F CB 1.406 40.350 39.000 -0.093 0.000 1.432 42 F HN 0.340 nan 8.300 nan 0.000 0.482 43 P HA 0.163 nan 4.420 nan 0.000 0.278 43 P C -0.071 177.414 177.300 0.307 0.000 1.266 43 P CA -0.231 63.028 63.100 0.265 0.000 0.807 43 P CB 1.575 33.432 31.700 0.261 0.000 1.094 44 V N 1.267 121.387 119.914 0.343 0.000 2.901 44 V HA -0.104 4.030 4.120 0.023 0.000 0.307 44 V C 2.358 178.531 176.094 0.131 0.000 1.084 44 V CA 1.168 63.557 62.300 0.149 0.000 1.184 44 V CB -0.091 31.722 31.823 -0.017 0.000 0.941 44 V HN 0.835 nan 8.190 nan 0.000 0.493 45 S N 3.698 119.439 115.700 0.069 0.000 2.372 45 S HA -0.194 4.289 4.470 0.023 0.000 0.227 45 S C 1.591 176.245 174.600 0.091 0.000 1.044 45 S CA 1.774 60.020 58.200 0.077 0.000 1.050 45 S CB -0.856 62.351 63.200 0.012 0.000 0.901 45 S HN 1.162 nan 8.310 nan 0.000 0.447 46 V N -0.971 118.940 119.914 -0.005 0.000 3.380 46 V HA 0.141 4.274 4.120 0.023 0.000 0.268 46 V C 1.646 177.819 176.094 0.132 0.000 1.168 46 V CA 1.304 63.616 62.300 0.020 0.000 1.156 46 V CB -1.634 30.156 31.823 -0.054 0.000 0.785 46 V HN 0.647 nan 8.190 nan 0.000 0.487 47 H N -2.332 116.847 119.070 0.182 0.000 2.551 47 H HA 0.182 4.752 4.556 0.023 0.000 0.271 47 H C 1.721 177.174 175.328 0.207 0.000 0.984 47 H CA 0.587 56.760 56.048 0.208 0.000 1.164 47 H CB 0.249 30.132 29.762 0.202 0.000 1.437 47 H HN 0.531 nan 8.280 nan 0.000 0.550 48 Y N 1.856 122.275 120.300 0.198 0.000 2.114 48 Y HA -0.289 4.274 4.550 0.023 0.000 0.284 48 Y C 2.176 178.127 175.900 0.086 0.000 1.143 48 Y CA 2.035 60.205 58.100 0.117 0.000 1.135 48 Y CB -0.035 38.465 38.460 0.066 0.000 0.980 48 Y HN 0.136 nan 8.280 nan 0.000 0.499 49 D N -1.137 119.384 120.400 0.200 0.000 2.104 49 D HA -0.232 4.422 4.640 0.023 0.000 0.194 49 D C 2.069 178.323 176.300 -0.078 0.000 0.994 49 D CA 1.885 55.910 54.000 0.040 0.000 0.830 49 D CB -0.297 40.494 40.800 -0.015 0.000 0.959 49 D HN 0.445 nan 8.370 nan 0.000 0.452 50 H N -0.650 118.441 119.070 0.035 0.000 2.353 50 H HA -0.064 4.506 4.556 0.023 0.000 0.300 50 H C 2.175 177.476 175.328 -0.044 0.000 1.090 50 H CA 1.812 57.862 56.048 0.003 0.000 1.327 50 H CB -0.490 29.285 29.762 0.022 0.000 1.383 50 H HN 0.232 nan 8.280 nan 0.000 0.508 51 T N 0.618 115.203 114.554 0.051 0.000 2.777 51 T HA -0.136 4.227 4.350 0.023 0.000 0.266 51 T C 2.183 176.790 174.700 -0.155 0.000 1.040 51 T CA 1.480 63.559 62.100 -0.036 0.000 1.141 51 T CB -0.031 68.811 68.868 -0.045 0.000 0.868 51 T HN 0.172 nan 8.240 nan 0.000 0.444 52 R N 1.473 121.784 120.500 -0.315 0.000 2.115 52 R HA 0.069 4.423 4.340 0.023 0.000 0.230 52 R C 2.059 178.296 176.300 -0.106 0.000 1.111 52 R CA 1.475 57.402 56.100 -0.287 0.000 0.976 52 R CB -0.221 29.820 30.300 -0.431 0.000 0.870 52 R HN 0.282 nan 8.270 nan 0.000 0.445 53 K N -0.369 119.990 120.400 -0.068 0.000 2.217 53 K HA 0.009 4.342 4.320 0.023 0.000 0.202 53 K C 1.742 178.344 176.600 0.003 0.000 1.051 53 K CA 1.139 57.415 56.287 -0.018 0.000 0.952 53 K CB 0.036 32.529 32.500 -0.012 0.000 0.736 53 K HN 0.197 nan 8.250 nan 0.000 0.453 54 L N 0.578 121.802 121.223 0.002 0.000 2.307 54 L HA 0.056 4.410 4.340 0.023 0.000 0.211 54 L C 0.619 177.499 176.870 0.017 0.000 1.099 54 L CA 0.127 54.973 54.840 0.009 0.000 0.816 54 L CB 0.084 42.142 42.059 -0.001 0.000 0.952 54 L HN 0.059 nan 8.230 nan 0.000 0.455 55 L N 0.412 121.643 121.223 0.014 0.000 2.305 55 L HA 0.181 4.535 4.340 0.023 0.000 0.281 55 L C 0.267 177.231 176.870 0.158 0.000 1.085 55 L CA -0.288 54.600 54.840 0.079 0.000 0.813 55 L CB 1.069 43.151 42.059 0.038 0.000 1.157 55 L HN 0.136 nan 8.230 nan 0.000 0.436 56 Q N 0.757 120.704 119.800 0.245 0.000 2.474 56 Q HA -0.024 4.330 4.340 0.023 0.000 0.256 56 Q C 1.235 177.342 176.000 0.178 0.000 1.048 56 Q CA 0.310 56.219 55.803 0.177 0.000 0.922 56 Q CB 0.719 29.546 28.738 0.149 0.000 1.288 56 Q HN 0.804 nan 8.270 nan 0.000 0.484 57 S N 0.917 116.657 115.700 0.067 0.000 2.474 57 S HA -0.181 4.303 4.470 0.023 0.000 0.235 57 S C 1.423 176.019 174.600 -0.008 0.000 0.997 57 S CA 1.143 59.368 58.200 0.043 0.000 0.949 57 S CB -0.194 63.012 63.200 0.011 0.000 0.766 57 S HN 0.684 nan 8.310 nan 0.000 0.517 58 K N 0.509 120.833 120.400 -0.128 0.000 2.152 58 K HA -0.080 4.253 4.320 0.023 0.000 0.206 58 K C -0.163 176.306 176.600 -0.217 0.000 1.048 58 K CA 0.635 56.709 56.287 -0.355 0.000 0.933 58 K CB -0.657 31.324 32.500 -0.865 0.000 0.721 58 K HN 0.441 nan 8.250 nan 0.000 0.447 59 F N 2.765 122.797 119.950 0.137 0.000 2.445 59 F HA 0.140 4.681 4.527 0.023 0.000 0.359 59 F C 0.582 176.409 175.800 0.045 0.000 1.101 59 F CA -0.694 57.398 58.000 0.154 0.000 1.177 59 F CB 1.199 40.283 39.000 0.140 0.000 1.110 59 F HN -0.074 nan 8.300 nan 0.000 0.522 60 S N 1.204 116.993 115.700 0.149 0.000 2.632 60 S HA 0.615 5.099 4.470 0.023 0.000 0.267 60 S C 0.087 174.685 174.600 -0.003 0.000 1.276 60 S CA -0.767 57.495 58.200 0.104 0.000 0.998 60 S CB 1.267 64.557 63.200 0.151 0.000 0.953 60 S HN 0.697 nan 8.310 nan 0.000 0.547 61 T N -1.572 113.001 114.554 0.032 0.000 2.896 61 T HA 0.869 5.232 4.350 0.023 0.000 0.297 61 T C -0.169 174.545 174.700 0.024 0.000 1.108 61 T CA -0.746 61.298 62.100 -0.093 0.000 1.004 61 T CB 1.879 70.683 68.868 -0.106 0.000 1.159 61 T HN 0.841 nan 8.240 nan 0.000 0.499 62 G N 0.177 108.889 108.800 -0.148 0.000 2.663 62 G HA2 0.694 4.668 3.960 0.023 0.000 0.299 62 G HA3 0.694 4.668 3.960 0.023 0.000 0.299 62 G C -1.396 173.689 174.900 0.308 0.000 1.372 62 G CA -0.898 44.245 45.100 0.070 0.000 0.781 62 G HN 1.221 nan 8.290 nan 0.000 0.491 63 I N -2.785 118.029 120.570 0.407 0.000 2.797 63 I HA 0.549 4.732 4.170 0.023 0.000 0.307 63 I C 0.471 176.788 176.117 0.334 0.000 1.033 63 I CA -1.102 60.390 61.300 0.320 0.000 1.071 63 I CB 2.443 40.495 38.000 0.086 0.000 1.255 63 I HN 0.503 nan 8.210 nan 0.000 0.445 64 Q N 1.372 121.271 119.800 0.166 0.000 2.444 64 Q HA 0.166 4.520 4.340 0.023 0.000 0.206 64 Q C -0.373 175.604 176.000 -0.039 0.000 0.948 64 Q CA 0.413 56.221 55.803 0.009 0.000 0.946 64 Q CB 0.097 28.827 28.738 -0.014 0.000 1.027 64 Q HN 0.697 nan 8.270 nan 0.000 0.513 65 N N -1.327 117.368 118.700 -0.007 0.000 3.127 65 N HA 0.392 5.145 4.740 0.023 0.000 0.239 65 N C -2.225 173.274 175.510 -0.018 0.000 1.407 65 N CA -0.598 52.434 53.050 -0.029 0.000 0.891 65 N CB 1.896 40.350 38.487 -0.054 0.000 1.447 65 N HN -0.121 nan 8.380 nan 0.000 0.507 66 V N 0.107 120.002 119.914 -0.032 0.000 3.147 66 V HA 0.676 4.810 4.120 0.023 0.000 0.306 66 V C -0.594 175.468 176.094 -0.053 0.000 1.209 66 V CA -0.553 61.727 62.300 -0.034 0.000 1.023 66 V CB 1.981 33.788 31.823 -0.027 0.000 1.059 66 V HN 0.814 nan 8.190 nan 0.000 0.435 67 S N 2.400 118.072 115.700 -0.046 0.000 2.585 67 S HA 0.247 4.731 4.470 0.023 0.000 0.273 67 S C 1.062 175.573 174.600 -0.148 0.000 1.339 67 S CA 0.395 58.557 58.200 -0.063 0.000 1.028 67 S CB 0.843 64.040 63.200 -0.006 0.000 0.906 67 S HN 0.902 nan 8.310 nan 0.000 0.528 68 K N 2.087 122.309 120.400 -0.296 0.000 2.486 68 K HA 0.080 4.414 4.320 0.023 0.000 0.194 68 K C -0.467 175.797 176.600 -0.561 0.000 1.033 68 K CA 0.522 56.534 56.287 -0.457 0.000 1.004 68 K CB -0.101 32.038 32.500 -0.602 0.000 0.798 68 K HN 0.406 nan 8.250 nan 0.000 0.495 69 F N 1.182 120.952 119.950 -0.300 0.000 2.483 69 F HA 0.485 5.025 4.527 0.021 0.000 0.329 69 F C 1.351 176.976 175.800 -0.291 0.000 1.064 69 F CA -0.846 56.875 58.000 -0.465 0.000 0.986 69 F CB 1.119 39.382 39.000 -1.229 0.000 1.218 69 F HN -0.025 nan 8.300 nan 0.000 0.484 70 G N 0.118 108.932 108.800 0.023 0.000 2.504 70 G HA2 0.135 4.109 3.960 0.023 0.000 0.257 70 G HA3 0.135 4.109 3.960 0.023 0.000 0.257 70 G C -0.334 174.646 174.900 0.133 0.000 1.451 70 G CA -0.746 44.390 45.100 0.059 0.000 1.059 70 G HN 0.505 nan 8.290 nan 0.000 0.550 71 N N 0.070 118.848 118.700 0.130 0.000 2.441 71 N HA 0.480 5.234 4.740 0.023 0.000 0.251 71 N C 0.696 176.340 175.510 0.224 0.000 1.242 71 N CA 1.220 54.360 53.050 0.149 0.000 0.898 71 N CB 1.048 39.584 38.487 0.082 0.000 1.100 71 N HN 1.084 nan 8.380 nan 0.000 0.443 72 G N -0.619 108.288 108.800 0.179 0.000 2.260 72 G HA2 -0.109 3.865 3.960 0.023 0.000 0.250 72 G HA3 -0.109 3.865 3.960 0.023 0.000 0.250 72 G C -1.197 173.592 174.900 -0.185 0.000 1.340 72 G CA -0.699 44.413 45.100 0.018 0.000 1.056 72 G HN 0.355 nan 8.290 nan 0.000 0.471 73 S N 1.103 116.446 115.700 -0.594 0.000 4.087 73 S HA 0.467 4.951 4.470 0.023 0.000 0.213 73 S C -1.036 172.983 174.600 -0.968 0.000 1.415 73 S CA 0.066 57.901 58.200 -0.608 0.000 0.893 73 S CB -0.697 62.221 63.200 -0.469 0.000 1.529 73 S HN 0.398 nan 8.310 nan 0.000 0.457 74 Y N 0.315 120.543 120.300 -0.121 0.000 2.584 74 Y HA 0.215 4.778 4.550 0.022 0.000 0.358 74 Y C 0.780 176.646 175.900 -0.056 0.000 1.028 74 Y CA -0.954 57.068 58.100 -0.131 0.000 1.148 74 Y CB 0.066 38.450 38.460 -0.126 0.000 1.126 74 Y HN 0.131 nan 8.280 nan 0.000 0.658 75 T N 1.364 115.922 114.554 0.006 0.000 2.905 75 T HA 0.234 4.598 4.350 0.023 0.000 0.299 75 T C 1.270 175.992 174.700 0.035 0.000 1.024 75 T CA 1.863 63.968 62.100 0.008 0.000 1.151 75 T CB 0.346 69.202 68.868 -0.019 0.000 0.987 75 T HN 1.048 nan 8.240 nan 0.000 0.535 76 G N 2.771 111.586 108.800 0.026 0.000 2.199 76 G HA2 -0.193 3.781 3.960 0.023 0.000 0.254 76 G HA3 -0.193 3.781 3.960 0.023 0.000 0.254 76 G C 0.027 174.940 174.900 0.021 0.000 0.982 76 G CA -0.226 44.882 45.100 0.014 0.000 0.632 76 G HN 0.625 nan 8.290 nan 0.000 0.529 77 E N -0.265 119.972 120.200 0.061 0.000 2.250 77 E HA 0.624 4.988 4.350 0.023 0.000 0.269 77 E C -0.106 176.521 176.600 0.045 0.000 1.018 77 E CA -0.630 55.807 56.400 0.063 0.000 0.873 77 E CB 2.082 31.861 29.700 0.131 0.000 1.134 77 E HN 0.215 nan 8.360 nan 0.000 0.403 78 V N 2.171 122.096 119.914 0.020 0.000 2.334 78 V HA 0.171 4.305 4.120 0.023 0.000 0.281 78 V C 0.342 176.438 176.094 0.003 0.000 1.016 78 V CA -0.694 61.608 62.300 0.004 0.000 0.832 78 V CB 1.166 32.976 31.823 -0.022 0.000 0.999 78 V HN 0.703 nan 8.190 nan 0.000 0.439 79 S N 4.156 119.864 115.700 0.014 0.000 2.603 79 S HA 0.531 5.014 4.470 0.023 0.000 0.268 79 S C 1.402 175.994 174.600 -0.014 0.000 1.317 79 S CA 0.077 58.281 58.200 0.007 0.000 1.012 79 S CB 1.677 64.895 63.200 0.030 0.000 0.926 79 S HN 0.996 nan 8.310 nan 0.000 0.539 80 A N 0.570 123.378 122.820 -0.020 0.000 1.972 80 A HA -0.094 4.240 4.320 0.023 0.000 0.219 80 A C 2.107 179.678 177.584 -0.022 0.000 1.169 80 A CA 1.659 53.680 52.037 -0.026 0.000 0.635 80 A CB -1.113 17.869 19.000 -0.029 0.000 0.810 80 A HN 1.016 nan 8.150 nan 0.000 0.446 81 E N -0.150 120.044 120.200 -0.010 0.000 2.077 81 E HA -0.175 4.189 4.350 0.023 0.000 0.193 81 E C 1.833 178.425 176.600 -0.013 0.000 0.989 81 E CA 1.327 57.722 56.400 -0.007 0.000 0.800 81 E CB -0.219 29.485 29.700 0.007 0.000 0.746 81 E HN 0.668 nan 8.360 nan 0.000 0.452 82 I N 0.728 121.291 120.570 -0.012 0.000 2.226 82 I HA -0.255 3.928 4.170 0.023 0.000 0.245 82 I C 2.535 178.624 176.117 -0.046 0.000 1.100 82 I CA 0.919 62.206 61.300 -0.021 0.000 1.374 82 I CB -0.324 37.667 38.000 -0.015 0.000 1.057 82 I HN 0.210 nan 8.210 nan 0.000 0.413 83 A N 0.739 123.524 122.820 -0.059 0.000 1.908 83 A HA -0.292 4.042 4.320 0.023 0.000 0.218 83 A C 2.261 179.799 177.584 -0.077 0.000 1.181 83 A CA 2.153 54.133 52.037 -0.095 0.000 0.627 83 A CB -0.474 18.474 19.000 -0.086 0.000 0.818 83 A HN 0.260 nan 8.150 nan 0.000 0.445 84 K N 0.375 120.746 120.400 -0.049 0.000 2.057 84 K HA -0.175 4.159 4.320 0.023 0.000 0.207 84 K C 1.605 178.188 176.600 -0.028 0.000 1.049 84 K CA 1.942 58.207 56.287 -0.037 0.000 0.931 84 K CB -0.513 31.970 32.500 -0.029 0.000 0.714 84 K HN 0.478 nan 8.250 nan 0.000 0.440 85 D N -0.485 119.900 120.400 -0.024 0.000 2.218 85 D HA -0.118 4.536 4.640 0.023 0.000 0.204 85 D C 1.356 177.648 176.300 -0.013 0.000 0.976 85 D CA 0.914 54.906 54.000 -0.015 0.000 0.853 85 D CB 0.082 40.876 40.800 -0.011 0.000 0.939 85 D HN 0.285 nan 8.370 nan 0.000 0.481 86 L N -0.158 121.047 121.223 -0.029 0.000 2.591 86 L HA 0.126 4.480 4.340 0.023 0.000 0.228 86 L C 0.333 177.207 176.870 0.006 0.000 1.133 86 L CA -0.033 54.795 54.840 -0.020 0.000 0.880 86 L CB -0.203 41.813 42.059 -0.073 0.000 1.033 86 L HN 0.067 nan 8.230 nan 0.000 0.450 87 N N 0.503 119.201 118.700 -0.004 0.000 2.725 87 N HA -0.195 4.558 4.740 0.023 0.000 0.249 87 N C -0.015 175.517 175.510 0.037 0.000 1.103 87 N CA 0.767 53.827 53.050 0.018 0.000 0.707 87 N CB -1.359 37.153 38.487 0.041 0.000 1.043 87 N HN 0.306 nan 8.380 nan 0.000 0.553 88 I N 1.015 121.563 120.570 -0.036 0.000 2.556 88 I HA -0.058 4.126 4.170 0.023 0.000 0.284 88 I C 1.785 177.896 176.117 -0.010 0.000 1.114 88 I CA 0.446 61.715 61.300 -0.052 0.000 1.418 88 I CB 0.778 38.602 38.000 -0.294 0.000 1.394 88 I HN 0.156 nan 8.210 nan 0.000 0.552 89 E N 5.235 125.461 120.200 0.044 0.000 2.140 89 E HA -0.003 4.361 4.350 0.023 0.000 0.191 89 E C -0.500 175.951 176.600 -0.248 0.000 0.973 89 E CA 0.638 56.972 56.400 -0.110 0.000 0.829 89 E CB 0.432 30.082 29.700 -0.083 0.000 0.781 89 E HN 0.553 nan 8.360 nan 0.000 0.466 90 Y N -0.415 119.947 120.300 0.102 0.000 2.536 90 Y HA 0.407 4.971 4.550 0.023 0.000 0.347 90 Y C -0.476 175.601 175.900 0.296 0.000 1.000 90 Y CA -1.217 57.015 58.100 0.220 0.000 1.051 90 Y CB 2.100 40.757 38.460 0.328 0.000 1.259 90 Y HN -0.178 nan 8.280 nan 0.000 0.468 91 V N 0.413 120.598 119.914 0.452 0.000 2.735 91 V HA 0.653 4.787 4.120 0.023 0.000 0.310 91 V C -0.732 175.476 176.094 0.190 0.000 1.061 91 V CA -1.146 61.336 62.300 0.303 0.000 0.913 91 V CB 1.831 33.723 31.823 0.116 0.000 1.005 91 V HN 0.670 nan 8.190 nan 0.000 0.428 92 I N 4.208 124.768 120.570 -0.016 0.000 2.396 92 I HA 0.533 4.716 4.170 0.023 0.000 0.292 92 I C -0.439 175.631 176.117 -0.078 0.000 0.999 92 I CA -0.295 60.905 61.300 -0.167 0.000 1.310 92 I CB 1.410 39.198 38.000 -0.353 0.000 1.404 92 I HN 0.526 nan 8.210 nan 0.000 0.496 93 I N 4.237 124.759 120.570 -0.080 0.000 2.582 93 I HA 0.422 4.606 4.170 0.023 0.000 0.292 93 I C 0.745 176.826 176.117 -0.060 0.000 1.066 93 I CA -0.464 60.791 61.300 -0.076 0.000 1.053 93 I CB 1.953 39.881 38.000 -0.120 0.000 1.241 93 I HN 0.851 nan 8.210 nan 0.000 0.421 94 G N 3.191 111.981 108.800 -0.017 0.000 2.143 94 G HA2 -0.250 3.724 3.960 0.023 0.000 0.249 94 G HA3 -0.250 3.724 3.960 0.023 0.000 0.249 94 G C 0.392 175.316 174.900 0.040 0.000 0.981 94 G CA -0.103 45.006 45.100 0.016 0.000 0.665 94 G HN 0.811 nan 8.290 nan 0.000 0.528 95 H N 0.186 119.228 119.070 -0.048 0.000 3.038 95 H HA 0.105 4.674 4.556 0.022 0.000 0.338 95 H C 1.875 177.175 175.328 -0.046 0.000 1.041 95 H CA 0.907 56.922 56.048 -0.055 0.000 1.394 95 H CB 0.042 29.735 29.762 -0.115 0.000 1.357 95 H HN 0.512 nan 8.280 nan 0.000 0.600 96 F N 3.522 123.243 119.950 -0.382 0.000 2.250 96 F HA -0.140 4.398 4.527 0.019 0.000 0.301 96 F C 1.776 177.552 175.800 -0.040 0.000 1.077 96 F CA 1.244 59.132 58.000 -0.187 0.000 1.348 96 F CB -0.283 38.551 39.000 -0.277 0.000 1.040 96 F HN 0.539 nan 8.300 nan 0.000 0.509 97 E N 0.539 120.371 120.200 -0.614 0.000 2.150 97 E HA -0.132 4.232 4.350 0.023 0.000 0.193 97 E C 2.232 178.780 176.600 -0.086 0.000 0.985 97 E CA 1.081 57.194 56.400 -0.479 0.000 0.814 97 E CB -0.148 29.396 29.700 -0.261 0.000 0.752 97 E HN 0.511 nan 8.360 nan 0.000 0.466 98 R N 0.392 120.941 120.500 0.082 0.000 2.093 98 R HA 0.040 4.394 4.340 0.023 0.000 0.224 98 R C 2.277 178.641 176.300 0.106 0.000 1.101 98 R CA 0.612 56.855 56.100 0.237 0.000 0.979 98 R CB -0.124 30.290 30.300 0.191 0.000 0.877 98 R HN 0.076 nan 8.270 nan 0.000 0.441 99 R N 0.893 121.409 120.500 0.026 0.000 2.096 99 R HA -0.128 4.226 4.340 0.023 0.000 0.235 99 R C 2.271 178.497 176.300 -0.123 0.000 1.127 99 R CA 1.390 57.491 56.100 0.002 0.000 0.968 99 R CB -0.118 30.205 30.300 0.038 0.000 0.861 99 R HN 0.140 nan 8.270 nan 0.000 0.440 100 K N 0.124 120.375 120.400 -0.249 0.000 1.995 100 K HA -0.102 4.231 4.320 0.023 0.000 0.207 100 K C 1.694 177.916 176.600 -0.629 0.000 1.041 100 K CA 1.283 57.299 56.287 -0.452 0.000 0.942 100 K CB -0.081 32.035 32.500 -0.639 0.000 0.731 100 K HN 0.127 nan 8.250 nan 0.000 0.439 101 Y N -1.132 118.867 120.300 -0.502 0.000 2.420 101 Y HA 0.016 4.578 4.550 0.021 0.000 0.292 101 Y C 1.111 176.377 175.900 -1.057 0.000 1.119 101 Y CA 0.339 57.932 58.100 -0.845 0.000 1.229 101 Y CB 0.344 38.106 38.460 -1.163 0.000 1.026 101 Y HN 0.031 nan 8.280 nan 0.000 0.554 102 F N -2.165 117.790 119.950 0.010 0.000 2.683 102 F HA 0.242 4.786 4.527 0.029 0.000 0.306 102 F C -0.024 175.869 175.800 0.155 0.000 1.102 102 F CA -0.403 57.660 58.000 0.106 0.000 1.244 102 F CB -0.316 38.739 39.000 0.092 0.000 1.029 102 F HN 0.029 nan 8.300 nan 0.000 0.545 103 H N -0.016 119.110 119.070 0.093 0.000 2.820 103 H HA -0.240 4.323 4.556 0.012 0.000 0.295 103 H C 0.615 175.993 175.328 0.083 0.000 1.187 103 H CA 0.628 56.717 56.048 0.068 0.000 1.144 103 H CB -1.456 28.345 29.762 0.066 0.000 1.354 103 H HN 0.494 nan 8.280 nan 0.000 0.395 104 E N 1.667 121.964 120.200 0.163 0.000 2.384 104 E HA 0.178 4.542 4.350 0.023 0.000 0.266 104 E C 0.712 177.367 176.600 0.092 0.000 1.012 104 E CA 0.413 56.883 56.400 0.117 0.000 0.901 104 E CB 0.697 30.457 29.700 0.100 0.000 0.967 104 E HN 0.420 nan 8.360 nan 0.000 0.435 105 T N 1.255 115.853 114.554 0.074 0.000 2.948 105 T HA 0.180 4.544 4.350 0.023 0.000 0.285 105 T C 0.696 175.433 174.700 0.062 0.000 1.019 105 T CA -0.813 61.328 62.100 0.068 0.000 1.013 105 T CB 1.178 70.081 68.868 0.058 0.000 1.117 105 T HN 0.356 nan 8.240 nan 0.000 0.533 106 D N 0.153 120.596 120.400 0.072 0.000 2.133 106 D HA -0.121 4.533 4.640 0.023 0.000 0.195 106 D C 1.815 178.157 176.300 0.070 0.000 0.997 106 D CA 1.501 55.554 54.000 0.090 0.000 0.840 106 D CB -0.168 40.681 40.800 0.082 0.000 0.947 106 D HN 0.796 nan 8.370 nan 0.000 0.452 107 E N 0.919 121.143 120.200 0.041 0.000 2.106 107 E HA -0.139 4.225 4.350 0.023 0.000 0.192 107 E C 1.362 177.955 176.600 -0.011 0.000 0.984 107 E CA 1.129 57.540 56.400 0.018 0.000 0.806 107 E CB -0.090 29.616 29.700 0.009 0.000 0.750 107 E HN 0.120 nan 8.360 nan 0.000 0.458 108 D N -0.398 119.992 120.400 -0.016 0.000 2.117 108 D HA -0.136 4.518 4.640 0.023 0.000 0.197 108 D C 2.008 178.274 176.300 -0.057 0.000 0.987 108 D CA 1.264 55.228 54.000 -0.059 0.000 0.829 108 D CB -0.296 40.483 40.800 -0.035 0.000 0.961 108 D HN 0.124 nan 8.370 nan 0.000 0.460 109 V N 1.085 120.990 119.914 -0.017 0.000 2.287 109 V HA -0.250 3.883 4.120 0.023 0.000 0.248 109 V C 2.608 178.678 176.094 -0.041 0.000 1.053 109 V CA 1.765 64.042 62.300 -0.038 0.000 1.027 109 V CB -0.457 31.366 31.823 -0.001 0.000 0.646 109 V HN 0.162 nan 8.190 nan 0.000 0.447 110 R N 0.089 120.607 120.500 0.030 0.000 2.083 110 R HA -0.225 4.129 4.340 0.023 0.000 0.237 110 R C 2.281 178.573 176.300 -0.014 0.000 1.137 110 R CA 2.242 58.374 56.100 0.055 0.000 0.951 110 R CB -0.262 30.082 30.300 0.073 0.000 0.851 110 R HN 0.636 nan 8.270 nan 0.000 0.434 111 E N 0.121 120.289 120.200 -0.053 0.000 2.110 111 E HA -0.181 4.183 4.350 0.023 0.000 0.193 111 E C 2.063 178.594 176.600 -0.114 0.000 0.988 111 E CA 1.342 57.685 56.400 -0.096 0.000 0.804 111 E CB 0.071 29.676 29.700 -0.158 0.000 0.745 111 E HN 0.368 nan 8.360 nan 0.000 0.458 112 K N 0.448 120.776 120.400 -0.120 0.000 2.097 112 K HA -0.146 4.188 4.320 0.023 0.000 0.206 112 K C 2.157 178.703 176.600 -0.089 0.000 1.049 112 K CA 0.721 56.941 56.287 -0.112 0.000 0.933 112 K CB -0.111 32.325 32.500 -0.107 0.000 0.717 112 K HN 0.023 nan 8.250 nan 0.000 0.442 113 L N 1.677 122.846 121.223 -0.089 0.000 2.056 113 L HA -0.194 4.160 4.340 0.023 0.000 0.207 113 L C 2.458 179.297 176.870 -0.051 0.000 1.078 113 L CA 1.705 56.496 54.840 -0.082 0.000 0.749 113 L CB -0.493 41.505 42.059 -0.101 0.000 0.901 113 L HN 0.175 nan 8.230 nan 0.000 0.433 114 Q N -0.791 118.986 119.800 -0.039 0.000 2.084 114 Q HA -0.211 4.143 4.340 0.023 0.000 0.202 114 Q C 2.132 178.110 176.000 -0.036 0.000 0.978 114 Q CA 2.008 57.793 55.803 -0.029 0.000 0.844 114 Q CB -0.235 28.489 28.738 -0.023 0.000 0.898 114 Q HN 0.629 nan 8.270 nan 0.000 0.426 115 A N -0.171 122.619 122.820 -0.050 0.000 1.902 115 A HA -0.161 4.173 4.320 0.023 0.000 0.217 115 A C 2.251 179.812 177.584 -0.039 0.000 1.181 115 A CA 1.714 53.724 52.037 -0.045 0.000 0.623 115 A CB -0.664 18.298 19.000 -0.063 0.000 0.818 115 A HN 0.435 nan 8.150 nan 0.000 0.443 116 S N 0.009 115.682 115.700 -0.044 0.000 2.356 116 S HA -0.103 4.381 4.470 0.023 0.000 0.223 116 S C 1.831 176.409 174.600 -0.037 0.000 1.032 116 S CA 1.559 59.736 58.200 -0.038 0.000 1.005 116 S CB -0.476 62.701 63.200 -0.038 0.000 0.867 116 S HN 0.515 nan 8.310 nan 0.000 0.449 117 L N 1.312 122.511 121.223 -0.039 0.000 2.093 117 L HA -0.064 4.290 4.340 0.023 0.000 0.208 117 L C 2.537 179.390 176.870 -0.029 0.000 1.085 117 L CA 1.086 55.903 54.840 -0.037 0.000 0.755 117 L CB -0.473 41.562 42.059 -0.040 0.000 0.904 117 L HN 0.283 nan 8.230 nan 0.000 0.435 118 K N 0.488 120.873 120.400 -0.024 0.000 2.103 118 K HA -0.169 4.165 4.320 0.023 0.000 0.207 118 K C 1.236 177.826 176.600 -0.016 0.000 1.048 118 K CA 1.337 57.614 56.287 -0.017 0.000 0.930 118 K CB 0.053 32.544 32.500 -0.014 0.000 0.716 118 K HN 0.364 nan 8.250 nan 0.000 0.444 119 N N 1.075 119.762 118.700 -0.021 0.000 2.251 119 N HA 0.027 4.781 4.740 0.023 0.000 0.217 119 N C -0.853 174.640 175.510 -0.028 0.000 1.124 119 N CA 0.180 53.218 53.050 -0.021 0.000 0.843 119 N CB 0.270 38.744 38.487 -0.021 0.000 1.024 119 N HN 0.254 nan 8.380 nan 0.000 0.501 120 N N 0.258 118.940 118.700 -0.031 0.000 2.747 120 N HA -0.156 4.598 4.740 0.023 0.000 0.249 120 N C -0.888 174.588 175.510 -0.056 0.000 1.107 120 N CA 0.230 53.257 53.050 -0.038 0.000 0.707 120 N CB -1.189 37.280 38.487 -0.030 0.000 1.054 120 N HN 0.265 nan 8.380 nan 0.000 0.555 121 L N 0.185 121.373 121.223 -0.058 0.000 2.399 121 L HA 0.395 4.748 4.340 0.023 0.000 0.265 121 L C 0.768 177.583 176.870 -0.091 0.000 1.089 121 L CA -0.468 54.326 54.840 -0.077 0.000 0.802 121 L CB 0.879 42.911 42.059 -0.045 0.000 1.180 121 L HN 0.032 nan 8.230 nan 0.000 0.454 122 K N 1.085 121.392 120.400 -0.155 0.000 2.123 122 K HA 0.738 5.071 4.320 0.023 0.000 0.259 122 K C -0.806 175.843 176.600 0.081 0.000 0.960 122 K CA -0.576 55.647 56.287 -0.107 0.000 0.872 122 K CB 1.915 34.212 32.500 -0.339 0.000 1.079 122 K HN 0.651 nan 8.250 nan 0.000 0.440 123 A N 1.824 124.715 122.820 0.118 0.000 2.371 123 A HA 0.514 4.848 4.320 0.023 0.000 0.311 123 A C -0.971 176.673 177.584 0.099 0.000 1.068 123 A CA -0.733 51.368 52.037 0.106 0.000 0.744 123 A CB 1.288 20.279 19.000 -0.015 0.000 1.239 123 A HN 0.415 nan 8.150 nan 0.000 0.435 124 V N 3.237 123.204 119.914 0.090 0.000 2.311 124 V HA 0.368 4.502 4.120 0.023 0.000 0.275 124 V C -0.441 175.602 176.094 -0.084 0.000 1.022 124 V CA -0.367 61.926 62.300 -0.012 0.000 0.830 124 V CB 1.043 32.873 31.823 0.011 0.000 1.012 124 V HN 0.618 nan 8.190 nan 0.000 0.452 125 V N 4.428 124.279 119.914 -0.104 0.000 2.384 125 V HA 0.411 4.544 4.120 0.023 0.000 0.287 125 V C 0.050 176.116 176.094 -0.046 0.000 1.020 125 V CA -0.432 61.772 62.300 -0.160 0.000 0.850 125 V CB 1.512 33.075 31.823 -0.432 0.000 0.987 125 V HN 0.912 nan 8.190 nan 0.000 0.436 126 C N 5.893 125.160 119.300 -0.057 0.000 2.391 126 C HA 0.961 5.435 4.460 0.023 0.000 0.339 126 C C -0.179 174.833 174.990 0.036 0.000 1.205 126 C CA -0.725 58.206 59.018 -0.145 0.000 1.937 126 C CB 0.321 27.962 27.740 -0.166 0.000 2.341 126 C HN 0.896 nan 8.230 nan 0.000 0.516 127 F N -0.577 119.395 119.950 0.037 0.000 2.877 127 F HA 0.928 5.468 4.527 0.021 0.000 0.319 127 F C -0.165 175.693 175.800 0.098 0.000 1.174 127 F CA -0.293 57.763 58.000 0.093 0.000 0.903 127 F CB 1.048 40.156 39.000 0.179 0.000 1.357 127 F HN 1.069 nan 8.300 nan 0.000 0.472 128 G N 0.371 109.371 108.800 0.335 0.000 2.350 128 G HA2 0.435 4.409 3.960 0.023 0.000 0.305 128 G HA3 0.435 4.409 3.960 0.023 0.000 0.305 128 G C -2.340 172.701 174.900 0.234 0.000 1.479 128 G CA -0.623 44.656 45.100 0.298 0.000 0.949 128 G HN 1.070 nan 8.290 nan 0.000 0.651 129 E N 0.112 120.501 120.200 0.315 0.000 2.222 129 E HA 0.693 5.057 4.350 0.023 0.000 0.272 129 E C 0.564 177.293 176.600 0.215 0.000 0.982 129 E CA -0.051 56.489 56.400 0.233 0.000 0.842 129 E CB 1.669 31.499 29.700 0.217 0.000 1.144 129 E HN 1.025 nan 8.360 nan 0.000 0.397 130 S N 1.992 117.771 115.700 0.132 0.000 2.655 130 S HA 0.078 4.562 4.470 0.023 0.000 0.265 130 S C 1.220 175.918 174.600 0.164 0.000 1.240 130 S CA -0.610 57.653 58.200 0.105 0.000 0.986 130 S CB 0.708 63.939 63.200 0.053 0.000 0.985 130 S HN 0.557 nan 8.310 nan 0.000 0.562 131 L N 0.927 122.244 121.223 0.158 0.000 2.042 131 L HA -0.052 4.302 4.340 0.023 0.000 0.210 131 L C 2.609 179.522 176.870 0.073 0.000 1.076 131 L CA 2.403 57.341 54.840 0.163 0.000 0.749 131 L CB -1.255 40.884 42.059 0.134 0.000 0.893 131 L HN 1.024 nan 8.230 nan 0.000 0.432 132 E N -1.228 119.002 120.200 0.050 0.000 2.077 132 E HA -0.269 4.095 4.350 0.023 0.000 0.193 132 E C 2.116 178.725 176.600 0.015 0.000 0.989 132 E CA 1.277 57.693 56.400 0.026 0.000 0.800 132 E CB -0.118 29.596 29.700 0.024 0.000 0.746 132 E HN 0.673 nan 8.360 nan 0.000 0.452 133 Q N 0.021 119.837 119.800 0.027 0.000 2.124 133 Q HA -0.181 4.173 4.340 0.023 0.000 0.202 133 Q C 2.301 178.290 176.000 -0.018 0.000 0.977 133 Q CA 1.546 57.359 55.803 0.016 0.000 0.850 133 Q CB -0.139 28.625 28.738 0.043 0.000 0.901 133 Q HN 0.167 nan 8.270 nan 0.000 0.429 134 R N 0.957 121.431 120.500 -0.043 0.000 2.090 134 R HA -0.134 4.220 4.340 0.023 0.000 0.228 134 R C 1.606 177.827 176.300 -0.132 0.000 1.110 134 R CA 1.309 57.315 56.100 -0.157 0.000 0.973 134 R CB 0.110 30.186 30.300 -0.375 0.000 0.869 134 R HN 0.244 nan 8.270 nan 0.000 0.440 135 E N 0.106 120.260 120.200 -0.077 0.000 2.204 135 E HA -0.167 4.197 4.350 0.023 0.000 0.194 135 E C 1.493 178.065 176.600 -0.046 0.000 0.989 135 E CA 0.853 57.218 56.400 -0.058 0.000 0.824 135 E CB 0.185 29.870 29.700 -0.024 0.000 0.756 135 E HN 0.477 nan 8.360 nan 0.000 0.477 136 Q N 0.336 120.114 119.800 -0.037 0.000 2.365 136 Q HA 0.009 4.362 4.340 0.023 0.000 0.203 136 Q C -0.060 175.918 176.000 -0.037 0.000 0.929 136 Q CA -0.196 55.590 55.803 -0.029 0.000 0.948 136 Q CB 0.219 28.948 28.738 -0.015 0.000 1.043 136 Q HN 0.121 nan 8.270 nan 0.000 0.505 137 N N 0.923 119.589 118.700 -0.056 0.000 2.754 137 N HA -0.179 4.574 4.740 0.023 0.000 0.248 137 N C -0.749 174.732 175.510 -0.048 0.000 1.093 137 N CA 0.825 53.839 53.050 -0.062 0.000 0.699 137 N CB -0.727 37.730 38.487 -0.050 0.000 1.016 137 N HN 0.284 nan 8.380 nan 0.000 0.552 138 K N -1.133 119.243 120.400 -0.041 0.000 2.455 138 K HA 0.220 4.553 4.320 0.023 0.000 0.206 138 K C 1.237 177.829 176.600 -0.014 0.000 1.027 138 K CA 0.275 56.549 56.287 -0.022 0.000 1.113 138 K CB 0.376 32.871 32.500 -0.009 0.000 0.850 138 K HN 0.169 nan 8.250 nan 0.000 0.503 139 T N 1.761 116.297 114.554 -0.030 0.000 2.635 139 T HA -0.150 4.213 4.350 0.023 0.000 0.267 139 T C 1.772 176.475 174.700 0.005 0.000 1.040 139 T CA 1.308 63.405 62.100 -0.004 0.000 1.156 139 T CB -0.084 68.757 68.868 -0.046 0.000 0.863 139 T HN 0.212 nan 8.240 nan 0.000 0.430 140 I N 0.750 121.308 120.570 -0.021 0.000 2.252 140 I HA -0.137 4.047 4.170 0.023 0.000 0.245 140 I C 2.804 178.908 176.117 -0.022 0.000 1.102 140 I CA 1.285 62.570 61.300 -0.025 0.000 1.385 140 I CB -0.420 37.560 38.000 -0.034 0.000 1.064 140 I HN 0.382 nan 8.210 nan 0.000 0.414 141 E N 1.168 121.357 120.200 -0.018 0.000 2.085 141 E HA -0.205 4.159 4.350 0.023 0.000 0.194 141 E C 2.296 178.890 176.600 -0.011 0.000 0.994 141 E CA 1.662 58.051 56.400 -0.019 0.000 0.801 141 E CB 0.126 29.818 29.700 -0.015 0.000 0.743 141 E HN 0.276 nan 8.360 nan 0.000 0.453 142 V N 1.335 121.257 119.914 0.012 0.000 2.307 142 V HA -0.246 3.888 4.120 0.023 0.000 0.245 142 V C 2.454 178.572 176.094 0.039 0.000 1.045 142 V CA 1.664 63.986 62.300 0.036 0.000 1.024 142 V CB -0.363 31.502 31.823 0.070 0.000 0.651 142 V HN 0.336 nan 8.190 nan 0.000 0.449 143 I N -0.102 120.500 120.570 0.053 0.000 2.394 143 I HA -0.207 3.976 4.170 0.023 0.000 0.251 143 I C 2.495 178.539 176.117 -0.121 0.000 1.136 143 I CA 1.559 62.878 61.300 0.031 0.000 1.425 143 I CB -0.621 37.441 38.000 0.104 0.000 1.079 143 I HN 0.329 nan 8.210 nan 0.000 0.425 144 T N 0.595 115.092 114.554 -0.095 0.000 2.720 144 T HA -0.256 4.108 4.350 0.023 0.000 0.268 144 T C 1.942 176.549 174.700 -0.155 0.000 1.037 144 T CA 1.581 63.601 62.100 -0.133 0.000 1.144 144 T CB -0.185 68.630 68.868 -0.088 0.000 0.864 144 T HN 0.323 nan 8.240 nan 0.000 0.444 145 K N 0.730 121.071 120.400 -0.100 0.000 2.057 145 K HA -0.110 4.224 4.320 0.023 0.000 0.206 145 K C 2.448 178.981 176.600 -0.113 0.000 1.050 145 K CA 1.232 57.466 56.287 -0.088 0.000 0.935 145 K CB -0.065 32.412 32.500 -0.038 0.000 0.715 145 K HN 0.378 nan 8.250 nan 0.000 0.439 146 Q N 0.009 119.751 119.800 -0.098 0.000 2.084 146 Q HA -0.132 4.222 4.340 0.023 0.000 0.202 146 Q C 2.137 177.967 176.000 -0.283 0.000 0.978 146 Q CA 1.570 57.330 55.803 -0.072 0.000 0.844 146 Q CB 0.067 28.834 28.738 0.049 0.000 0.898 146 Q HN 0.161 nan 8.270 nan 0.000 0.426 147 V N 1.175 120.747 119.914 -0.570 0.000 2.307 147 V HA -0.231 3.903 4.120 0.023 0.000 0.245 147 V C 1.939 177.481 176.094 -0.920 0.000 1.045 147 V CA 1.688 63.396 62.300 -0.988 0.000 1.024 147 V CB -0.354 31.005 31.823 -0.773 0.000 0.651 147 V HN 0.271 nan 8.190 nan 0.000 0.449 148 K N 0.257 120.364 120.400 -0.489 0.000 2.360 148 K HA -0.065 4.268 4.320 0.023 0.000 0.201 148 K C 2.144 178.576 176.600 -0.281 0.000 1.046 148 K CA 1.095 57.180 56.287 -0.337 0.000 0.945 148 K CB -0.320 32.061 32.500 -0.199 0.000 0.750 148 K HN 0.486 nan 8.250 nan 0.000 0.464 149 A N 0.919 123.588 122.820 -0.252 0.000 2.019 149 A HA -0.147 4.187 4.320 0.023 0.000 0.219 149 A C 1.653 179.231 177.584 -0.011 0.000 1.164 149 A CA 1.360 53.350 52.037 -0.077 0.000 0.644 149 A CB -0.431 18.594 19.000 0.042 0.000 0.805 149 A HN 0.509 nan 8.150 nan 0.000 0.449 150 F N -4.948 114.967 119.950 -0.057 0.000 2.880 150 F HA 0.372 4.912 4.527 0.021 0.000 0.346 150 F C 1.247 177.019 175.800 -0.047 0.000 1.054 150 F CA 0.100 58.072 58.000 -0.048 0.000 1.151 150 F CB -0.053 38.922 39.000 -0.042 0.000 1.066 150 F HN -0.113 nan 8.300 nan 0.000 0.566 151 V N 2.988 122.635 119.914 -0.445 0.000 2.626 151 V HA -0.207 3.927 4.120 0.023 0.000 0.252 151 V C 2.098 178.177 176.094 -0.024 0.000 1.067 151 V CA 2.657 64.813 62.300 -0.240 0.000 1.081 151 V CB -0.592 31.014 31.823 -0.362 0.000 0.686 151 V HN 0.589 nan 8.190 nan 0.000 0.468 152 D N -0.581 119.801 120.400 -0.029 0.000 2.310 152 D HA -0.189 4.464 4.640 0.023 0.000 0.212 152 D C 1.859 178.179 176.300 0.033 0.000 0.965 152 D CA 0.914 54.925 54.000 0.019 0.000 0.879 152 D CB -0.221 40.579 40.800 0.000 0.000 0.921 152 D HN 0.500 nan 8.370 nan 0.000 0.510 153 L N 0.341 121.586 121.223 0.037 0.000 2.395 153 L HA 0.113 4.467 4.340 0.023 0.000 0.218 153 L C 1.257 178.114 176.870 -0.022 0.000 1.130 153 L CA 0.142 54.996 54.840 0.023 0.000 0.826 153 L CB -0.151 41.934 42.059 0.044 0.000 0.941 153 L HN -0.073 nan 8.230 nan 0.000 0.451 154 I N 0.415 120.941 120.570 -0.072 0.000 2.471 154 I HA 0.037 4.220 4.170 0.023 0.000 0.286 154 I C 1.145 177.116 176.117 -0.244 0.000 1.079 154 I CA 0.605 61.731 61.300 -0.290 0.000 1.398 154 I CB 1.032 38.639 38.000 -0.655 0.000 1.403 154 I HN 0.136 nan 8.210 nan 0.000 0.530 155 D N 4.870 125.159 120.400 -0.185 0.000 2.514 155 D HA 0.004 4.657 4.640 0.023 0.000 0.249 155 D C 0.694 177.016 176.300 0.037 0.000 1.036 155 D CA 0.026 54.023 54.000 -0.005 0.000 0.911 155 D CB 0.287 41.096 40.800 0.014 0.000 1.145 155 D HN 0.523 nan 8.370 nan 0.000 0.495 156 N N -0.153 118.505 118.700 -0.069 0.000 2.501 156 N HA 0.289 5.043 4.740 0.023 0.000 0.245 156 N C -1.047 174.429 175.510 -0.056 0.000 0.974 156 N CA -0.745 52.323 53.050 0.030 0.000 0.941 156 N CB 0.826 39.325 38.487 0.020 0.000 1.122 156 N HN 0.153 nan 8.380 nan 0.000 0.507 157 F N 0.955 120.931 119.950 0.045 0.000 2.816 157 F HA 0.124 4.665 4.527 0.023 0.000 0.302 157 F C 1.336 177.172 175.800 0.059 0.000 1.178 157 F CA 0.078 58.109 58.000 0.052 0.000 1.421 157 F CB 0.378 39.405 39.000 0.045 0.000 1.114 157 F HN 0.413 nan 8.300 nan 0.000 0.573 158 D N -0.805 119.689 120.400 0.157 0.000 2.333 158 D HA -0.031 4.623 4.640 0.023 0.000 0.208 158 D C 1.235 177.600 176.300 0.107 0.000 0.984 158 D CA 0.770 54.850 54.000 0.133 0.000 0.873 158 D CB -0.212 40.663 40.800 0.124 0.000 0.935 158 D HN 0.388 nan 8.370 nan 0.000 0.521 159 N N -0.413 118.315 118.700 0.047 0.000 2.236 159 N HA 0.074 4.828 4.740 0.023 0.000 0.196 159 N C -0.522 174.997 175.510 0.014 0.000 1.114 159 N CA -0.050 53.020 53.050 0.033 0.000 0.859 159 N CB 1.705 40.184 38.487 -0.012 0.000 0.982 159 N HN -0.143 nan 8.380 nan 0.000 0.493 160 V N 1.918 121.816 119.914 -0.027 0.000 2.487 160 V HA 0.440 4.574 4.120 0.023 0.000 0.298 160 V C -0.736 175.346 176.094 -0.020 0.000 1.028 160 V CA -0.677 61.600 62.300 -0.038 0.000 0.860 160 V CB 1.836 33.603 31.823 -0.094 0.000 0.991 160 V HN -0.012 nan 8.190 nan 0.000 0.427 161 I N 5.459 125.996 120.570 -0.055 0.000 2.418 161 I HA 0.450 4.634 4.170 0.023 0.000 0.287 161 I C -0.237 175.839 176.117 -0.068 0.000 1.008 161 I CA -0.063 61.148 61.300 -0.148 0.000 1.104 161 I CB 1.702 39.399 38.000 -0.505 0.000 1.264 161 I HN 0.367 nan 8.210 nan 0.000 0.438 162 L N 6.123 127.362 121.223 0.026 0.000 2.357 162 L HA 0.683 5.037 4.340 0.023 0.000 0.273 162 L C -0.608 176.238 176.870 -0.041 0.000 1.080 162 L CA -0.968 53.952 54.840 0.134 0.000 0.803 162 L CB 1.377 43.649 42.059 0.353 0.000 1.174 162 L HN 0.236 nan 8.230 nan 0.000 0.443 163 V N 1.827 121.620 119.914 -0.201 0.000 2.525 163 V HA 0.209 4.343 4.120 0.023 0.000 0.299 163 V C -0.988 174.742 176.094 -0.607 0.000 1.034 163 V CA -0.683 61.443 62.300 -0.289 0.000 0.863 163 V CB 1.697 33.389 31.823 -0.218 0.000 0.999 163 V HN 0.447 nan 8.190 nan 0.000 0.423 164 Y N 4.125 124.085 120.300 -0.566 0.000 2.404 164 Y HA 0.448 5.011 4.550 0.022 0.000 0.344 164 Y C 0.360 176.029 175.900 -0.384 0.000 0.995 164 Y CA -0.796 56.976 58.100 -0.547 0.000 1.201 164 Y CB 0.840 39.114 38.460 -0.309 0.000 1.151 164 Y HN 0.686 nan 8.280 nan 0.000 0.517 165 E N 8.957 128.650 120.200 -0.846 0.000 2.092 165 E HA 0.224 4.588 4.350 0.023 0.000 0.271 165 E C -2.562 173.398 176.600 -1.066 0.000 0.919 165 E CA -2.227 53.658 56.400 -0.858 0.000 0.760 165 E CB 1.061 30.418 29.700 -0.572 0.000 1.106 165 E HN 0.455 nan 8.360 nan 0.000 0.408 166 P HA 0.074 nan 4.420 nan 0.000 0.247 166 P C 0.599 177.372 177.300 -0.878 0.000 1.756 166 P CA -0.006 62.511 63.100 -0.971 0.000 1.117 166 P CB 0.168 31.320 31.700 -0.914 0.000 1.869 167 L N 1.613 122.516 121.223 -0.532 0.000 2.191 167 L HA -0.107 4.247 4.340 0.023 0.000 0.212 167 L C 2.478 179.156 176.870 -0.320 0.000 1.103 167 L CA 1.239 55.773 54.840 -0.510 0.000 0.769 167 L CB -1.014 40.829 42.059 -0.361 0.000 0.908 167 L HN 0.402 nan 8.230 nan 0.000 0.438 168 W N 0.594 121.798 121.300 -0.160 0.000 2.424 168 W HA -0.029 4.643 4.660 0.019 0.000 0.264 168 W C 1.301 177.774 176.519 -0.077 0.000 1.229 168 W CA 0.709 58.003 57.345 -0.085 0.000 1.208 168 W CB -0.628 28.817 29.460 -0.025 0.000 1.127 168 W HN 0.170 nan 8.180 nan 0.000 0.588 169 A N 0.578 122.977 122.820 -0.702 0.000 2.564 169 A HA 0.444 4.777 4.320 0.023 0.000 0.279 169 A C -0.011 177.318 177.584 -0.426 0.000 1.232 169 A CA -0.345 51.319 52.037 -0.621 0.000 0.950 169 A CB -0.455 17.912 19.000 -1.055 0.000 1.138 169 A HN 0.176 nan 8.150 nan 0.000 0.526 170 I N -0.198 120.142 120.570 -0.383 0.000 2.411 170 I HA 0.457 4.641 4.170 0.023 0.000 0.284 170 I C 1.271 177.274 176.117 -0.190 0.000 1.012 170 I CA -0.073 61.033 61.300 -0.324 0.000 1.119 170 I CB 1.562 39.255 38.000 -0.511 0.000 1.261 170 I HN 0.335 nan 8.210 nan 0.000 0.448 171 G N 3.822 112.557 108.800 -0.107 0.000 2.186 171 G HA2 -0.368 3.606 3.960 0.023 0.000 0.266 171 G HA3 -0.368 3.606 3.960 0.023 0.000 0.266 171 G C 0.894 175.771 174.900 -0.037 0.000 0.982 171 G CA 1.082 46.154 45.100 -0.046 0.000 0.670 171 G HN 0.707 nan 8.290 nan 0.000 0.533 172 T N -2.739 111.783 114.554 -0.053 0.000 3.129 172 T HA 0.427 4.791 4.350 0.023 0.000 0.251 172 T C 2.386 177.089 174.700 0.004 0.000 1.117 172 T CA 1.435 63.528 62.100 -0.012 0.000 1.034 172 T CB 0.294 69.170 68.868 0.013 0.000 0.968 172 T HN 2.111 nan 8.240 nan 0.000 0.526 173 G N 1.410 110.204 108.800 -0.011 0.000 2.205 173 G HA2 -0.242 3.732 3.960 0.023 0.000 0.261 173 G HA3 -0.242 3.732 3.960 0.023 0.000 0.261 173 G C 0.102 175.014 174.900 0.020 0.000 0.980 173 G CA 0.204 45.307 45.100 0.005 0.000 0.632 173 G HN 0.602 nan 8.290 nan 0.000 0.533 174 K N 0.752 121.168 120.400 0.027 0.000 2.087 174 K HA 0.722 5.056 4.320 0.023 0.000 0.255 174 K C -0.068 176.532 176.600 0.001 0.000 0.988 174 K CA -0.125 56.211 56.287 0.082 0.000 0.915 174 K CB 1.216 33.852 32.500 0.227 0.000 1.043 174 K HN 0.137 nan 8.250 nan 0.000 0.457 175 T N 0.471 115.057 114.554 0.054 0.000 2.879 175 T HA 0.486 4.849 4.350 0.023 0.000 0.290 175 T C -0.722 173.998 174.700 0.034 0.000 0.993 175 T CA -0.725 61.367 62.100 -0.013 0.000 0.975 175 T CB 1.593 70.474 68.868 0.021 0.000 0.981 175 T HN 0.542 nan 8.240 nan 0.000 0.439 176 A N 3.184 125.943 122.820 -0.100 0.000 2.320 176 A HA 0.627 4.961 4.320 0.023 0.000 0.287 176 A C 0.934 178.571 177.584 0.088 0.000 1.181 176 A CA -0.636 51.450 52.037 0.080 0.000 0.831 176 A CB -0.113 18.901 19.000 0.022 0.000 1.102 176 A HN 0.867 nan 8.150 nan 0.000 0.513 177 T N 1.082 115.713 114.554 0.129 0.000 2.868 177 T HA 0.367 4.731 4.350 0.023 0.000 0.292 177 T C -1.854 172.834 174.700 -0.020 0.000 1.028 177 T CA -1.245 60.880 62.100 0.041 0.000 1.059 177 T CB 0.646 69.546 68.868 0.052 0.000 0.991 177 T HN 0.312 nan 8.240 nan 0.000 0.531 178 P HA -0.104 nan 4.420 nan 0.000 0.216 178 P C 1.504 178.752 177.300 -0.087 0.000 1.150 178 P CA 1.028 64.040 63.100 -0.146 0.000 0.837 178 P CB 0.083 31.713 31.700 -0.117 0.000 0.786 179 E N 0.256 120.439 120.200 -0.029 0.000 2.077 179 E HA -0.223 4.141 4.350 0.023 0.000 0.193 179 E C 2.029 178.651 176.600 0.036 0.000 0.989 179 E CA 1.627 58.025 56.400 -0.003 0.000 0.800 179 E CB -0.887 28.817 29.700 0.007 0.000 0.746 179 E HN 0.226 nan 8.360 nan 0.000 0.452 180 Q N -0.307 119.543 119.800 0.083 0.000 2.124 180 Q HA -0.099 4.255 4.340 0.023 0.000 0.202 180 Q C 2.166 178.300 176.000 0.225 0.000 0.977 180 Q CA 1.623 57.524 55.803 0.163 0.000 0.850 180 Q CB -0.264 28.637 28.738 0.273 0.000 0.901 180 Q HN 0.417 nan 8.270 nan 0.000 0.429 181 A N 0.828 123.758 122.820 0.184 0.000 1.858 181 A HA -0.297 4.037 4.320 0.023 0.000 0.216 181 A C 2.071 179.750 177.584 0.158 0.000 1.190 181 A CA 1.769 53.950 52.037 0.241 0.000 0.617 181 A CB -0.708 18.219 19.000 -0.122 0.000 0.827 181 A HN 0.322 nan 8.150 nan 0.000 0.443 182 Q N 0.316 120.108 119.800 -0.013 0.000 2.077 182 Q HA -0.158 4.196 4.340 0.023 0.000 0.206 182 Q C 1.800 177.838 176.000 0.064 0.000 0.989 182 Q CA 2.153 57.940 55.803 -0.027 0.000 0.853 182 Q CB -0.722 27.991 28.738 -0.043 0.000 0.907 182 Q HN 0.646 nan 8.270 nan 0.000 0.418 183 L N -0.699 120.561 121.223 0.061 0.000 2.042 183 L HA -0.182 4.172 4.340 0.023 0.000 0.210 183 L C 2.360 179.254 176.870 0.040 0.000 1.076 183 L CA 1.206 56.073 54.840 0.045 0.000 0.749 183 L CB -0.576 41.502 42.059 0.033 0.000 0.893 183 L HN 0.147 nan 8.230 nan 0.000 0.432 184 V N -1.148 118.794 119.914 0.045 0.000 2.379 184 V HA -0.266 3.867 4.120 0.023 0.000 0.245 184 V C 2.389 178.453 176.094 -0.049 0.000 1.044 184 V CA 1.492 63.728 62.300 -0.106 0.000 1.036 184 V CB -0.802 30.760 31.823 -0.436 0.000 0.664 184 V HN 0.467 nan 8.190 nan 0.000 0.453 185 H N 0.197 119.231 119.070 -0.060 0.000 2.352 185 H HA -0.209 4.361 4.556 0.023 0.000 0.299 185 H C 2.450 177.790 175.328 0.020 0.000 1.097 185 H CA 1.945 58.003 56.048 0.017 0.000 1.311 185 H CB 0.164 29.969 29.762 0.071 0.000 1.377 185 H HN 0.361 nan 8.280 nan 0.000 0.504 186 K N 0.749 121.231 120.400 0.137 0.000 2.097 186 K HA -0.141 4.193 4.320 0.023 0.000 0.206 186 K C 1.952 178.574 176.600 0.036 0.000 1.049 186 K CA 1.168 57.499 56.287 0.073 0.000 0.933 186 K CB 0.284 32.814 32.500 0.049 0.000 0.717 186 K HN 0.163 nan 8.250 nan 0.000 0.442 187 E N 0.778 120.986 120.200 0.014 0.000 2.106 187 E HA -0.155 4.209 4.350 0.023 0.000 0.192 187 E C 2.028 178.621 176.600 -0.012 0.000 0.984 187 E CA 0.982 57.375 56.400 -0.012 0.000 0.806 187 E CB -0.173 29.507 29.700 -0.034 0.000 0.750 187 E HN 0.423 nan 8.360 nan 0.000 0.458 188 I N 0.627 121.195 120.570 -0.004 0.000 2.226 188 I HA -0.263 3.920 4.170 0.023 0.000 0.245 188 I C 2.744 178.877 176.117 0.027 0.000 1.100 188 I CA 1.069 62.382 61.300 0.021 0.000 1.374 188 I CB -0.214 37.836 38.000 0.083 0.000 1.057 188 I HN 0.008 nan 8.210 nan 0.000 0.413 189 R N 1.228 121.754 120.500 0.043 0.000 2.096 189 R HA -0.216 4.138 4.340 0.023 0.000 0.235 189 R C 2.351 178.658 176.300 0.011 0.000 1.127 189 R CA 1.542 57.668 56.100 0.043 0.000 0.968 189 R CB -0.110 30.226 30.300 0.060 0.000 0.861 189 R HN 0.232 nan 8.270 nan 0.000 0.440 190 K N 0.517 120.917 120.400 0.001 0.000 2.057 190 K HA -0.143 4.191 4.320 0.023 0.000 0.207 190 K C 1.956 178.537 176.600 -0.031 0.000 1.049 190 K CA 1.580 57.857 56.287 -0.016 0.000 0.931 190 K CB -0.106 32.384 32.500 -0.016 0.000 0.714 190 K HN 0.180 nan 8.250 nan 0.000 0.440 191 I N 0.751 121.297 120.570 -0.039 0.000 2.226 191 I HA -0.276 3.908 4.170 0.023 0.000 0.245 191 I C 2.167 178.247 176.117 -0.061 0.000 1.100 191 I CA 0.920 62.182 61.300 -0.064 0.000 1.374 191 I CB -0.125 37.818 38.000 -0.094 0.000 1.057 191 I HN -0.003 nan 8.210 nan 0.000 0.413 192 V N 0.873 120.766 119.914 -0.036 0.000 2.343 192 V HA -0.308 3.826 4.120 0.023 0.000 0.247 192 V C 2.508 178.573 176.094 -0.049 0.000 1.051 192 V CA 1.910 64.201 62.300 -0.014 0.000 1.036 192 V CB -0.747 31.108 31.823 0.053 0.000 0.654 192 V HN 0.429 nan 8.190 nan 0.000 0.451 193 K N 0.022 120.391 120.400 -0.052 0.000 2.063 193 K HA -0.248 4.086 4.320 0.023 0.000 0.208 193 K C 1.660 178.221 176.600 -0.064 0.000 1.048 193 K CA 2.105 58.351 56.287 -0.069 0.000 0.928 193 K CB -0.173 32.297 32.500 -0.049 0.000 0.713 193 K HN 0.427 nan 8.250 nan 0.000 0.442 194 D N -0.701 119.667 120.400 -0.053 0.000 2.333 194 D HA -0.052 4.602 4.640 0.023 0.000 0.208 194 D C 1.606 177.875 176.300 -0.050 0.000 0.984 194 D CA 1.291 55.262 54.000 -0.049 0.000 0.873 194 D CB 0.385 41.158 40.800 -0.045 0.000 0.935 194 D HN 0.470 nan 8.370 nan 0.000 0.521 195 T N -3.388 111.134 114.554 -0.054 0.000 3.037 195 T HA 0.077 4.441 4.350 0.023 0.000 0.252 195 T C 1.957 176.639 174.700 -0.029 0.000 1.073 195 T CA 0.153 62.224 62.100 -0.049 0.000 1.091 195 T CB -0.079 68.747 68.868 -0.071 0.000 0.935 195 T HN 0.081 nan 8.240 nan 0.000 0.488 196 C N 0.136 119.413 119.300 -0.039 0.000 2.605 196 C HA 0.783 5.257 4.460 0.023 0.000 0.364 196 C C 1.293 176.218 174.990 -0.108 0.000 1.656 196 C CA 0.336 59.330 59.018 -0.040 0.000 2.400 196 C CB 0.442 28.168 27.740 -0.023 0.000 2.132 196 C HN 0.911 nan 8.230 nan 0.000 0.668 197 G N -0.645 108.063 108.800 -0.154 0.000 2.350 197 G HA2 0.415 4.389 3.960 0.023 0.000 0.305 197 G HA3 0.415 4.389 3.960 0.023 0.000 0.305 197 G C 0.030 174.828 174.900 -0.169 0.000 1.479 197 G CA 0.706 45.718 45.100 -0.147 0.000 0.949 197 G HN 0.312 nan 8.290 nan 0.000 0.651 198 E N 0.331 120.461 120.200 -0.117 0.000 2.051 198 E HA -0.109 4.255 4.350 0.023 0.000 0.192 198 E C 2.183 178.715 176.600 -0.114 0.000 0.991 198 E CA 2.056 58.398 56.400 -0.095 0.000 0.799 198 E CB -0.416 29.246 29.700 -0.063 0.000 0.748 198 E HN 0.811 nan 8.360 nan 0.000 0.449 199 K N -0.450 119.876 120.400 -0.123 0.000 2.057 199 K HA -0.256 4.078 4.320 0.023 0.000 0.207 199 K C 2.562 179.050 176.600 -0.187 0.000 1.049 199 K CA 1.735 57.952 56.287 -0.117 0.000 0.931 199 K CB -0.082 32.361 32.500 -0.094 0.000 0.714 199 K HN 0.347 nan 8.250 nan 0.000 0.440 200 Q N 0.166 119.746 119.800 -0.366 0.000 2.061 200 Q HA -0.125 4.228 4.340 0.023 0.000 0.204 200 Q C 2.023 177.756 176.000 -0.446 0.000 0.984 200 Q CA 2.077 57.409 55.803 -0.786 0.000 0.846 200 Q CB -0.371 27.431 28.738 -1.559 0.000 0.902 200 Q HN 0.441 nan 8.270 nan 0.000 0.421 201 A N 0.772 123.429 122.820 -0.271 0.000 1.933 201 A HA -0.183 4.151 4.320 0.023 0.000 0.218 201 A C 1.706 179.278 177.584 -0.020 0.000 1.175 201 A CA 1.620 53.603 52.037 -0.090 0.000 0.628 201 A CB -0.449 18.512 19.000 -0.066 0.000 0.814 201 A HN 0.297 nan 8.150 nan 0.000 0.444 202 N N -0.624 118.054 118.700 -0.036 0.000 2.457 202 N HA -0.063 4.691 4.740 0.023 0.000 0.180 202 N C 1.699 177.228 175.510 0.032 0.000 1.050 202 N CA 0.862 53.914 53.050 0.004 0.000 0.906 202 N CB -0.203 38.280 38.487 -0.007 0.000 0.968 202 N HN 0.677 nan 8.380 nan 0.000 0.445 203 Q N 0.044 119.864 119.800 0.033 0.000 2.250 203 Q HA 0.156 4.509 4.340 0.023 0.000 0.200 203 Q C 0.558 176.646 176.000 0.147 0.000 0.941 203 Q CA 0.029 55.886 55.803 0.090 0.000 0.872 203 Q CB 0.532 29.338 28.738 0.113 0.000 0.965 203 Q HN 0.306 nan 8.270 nan 0.000 0.480 204 I N 1.863 122.542 120.570 0.181 0.000 2.588 204 I HA 0.017 4.201 4.170 0.023 0.000 0.283 204 I C -0.416 175.792 176.117 0.152 0.000 1.119 204 I CA -0.282 61.152 61.300 0.222 0.000 1.419 204 I CB 0.523 38.717 38.000 0.323 0.000 1.394 204 I HN -0.021 nan 8.210 nan 0.000 0.562 205 R N 7.200 127.768 120.500 0.112 0.000 2.390 205 R HA 0.498 4.852 4.340 0.023 0.000 0.291 205 R C -0.948 175.392 176.300 0.067 0.000 1.070 205 R CA 0.059 56.209 56.100 0.083 0.000 1.014 205 R CB 0.524 30.831 30.300 0.012 0.000 1.007 205 R HN 0.509 nan 8.270 nan 0.000 0.466 206 I N 4.989 125.626 120.570 0.112 0.000 2.411 206 I HA 0.273 4.456 4.170 0.023 0.000 0.284 206 I C -0.490 175.738 176.117 0.186 0.000 1.012 206 I CA -0.535 60.828 61.300 0.105 0.000 1.119 206 I CB 0.959 39.021 38.000 0.103 0.000 1.261 206 I HN 0.259 nan 8.210 nan 0.000 0.448 207 L N 5.310 126.603 121.223 0.116 0.000 2.357 207 L HA 0.405 4.759 4.340 0.023 0.000 0.273 207 L C -0.546 176.559 176.870 0.391 0.000 1.080 207 L CA -0.908 54.059 54.840 0.212 0.000 0.803 207 L CB 0.844 42.965 42.059 0.102 0.000 1.174 207 L HN 0.441 nan 8.230 nan 0.000 0.443 208 Y N 0.526 121.046 120.300 0.368 0.000 2.316 208 Y HA 0.433 4.998 4.550 0.024 0.000 0.331 208 Y C 0.774 176.797 175.900 0.204 0.000 1.083 208 Y CA -0.568 57.760 58.100 0.379 0.000 1.206 208 Y CB 1.586 40.237 38.460 0.319 0.000 1.195 208 Y HN 0.588 nan 8.280 nan 0.000 0.497 209 G N 3.891 112.377 108.800 -0.523 0.000 3.774 209 G HA2 0.323 4.296 3.960 0.023 0.000 0.287 209 G HA3 0.323 4.296 3.960 0.023 0.000 0.287 209 G C 0.417 174.882 174.900 -0.725 0.000 1.030 209 G CA 0.136 44.960 45.100 -0.461 0.000 0.824 209 G HN 1.022 nan 8.290 nan 0.000 0.518 210 G N 0.115 108.065 108.800 -1.418 0.000 2.494 210 G HA2 0.375 4.348 3.960 0.023 0.000 0.270 210 G HA3 0.375 4.348 3.960 0.023 0.000 0.270 210 G C 0.113 174.793 174.900 -0.365 0.000 1.423 210 G CA -0.197 44.367 45.100 -0.893 0.000 1.055 210 G HN 0.206 nan 8.290 nan 0.000 0.536 211 S N -1.190 114.441 115.700 -0.115 0.000 2.488 211 S HA 0.377 4.861 4.470 0.023 0.000 0.278 211 S C -0.239 174.402 174.600 0.069 0.000 1.259 211 S CA -0.446 57.743 58.200 -0.019 0.000 1.061 211 S CB -0.095 63.088 63.200 -0.028 0.000 0.910 211 S HN 0.399 nan 8.310 nan 0.000 0.491 212 V N 6.455 126.372 119.914 0.006 0.000 2.540 212 V HA 0.567 4.701 4.120 0.023 0.000 0.302 212 V C -0.335 175.704 176.094 -0.092 0.000 1.035 212 V CA -0.910 61.342 62.300 -0.080 0.000 0.873 212 V CB 1.784 33.476 31.823 -0.219 0.000 0.992 212 V HN 1.014 nan 8.190 nan 0.000 0.428 213 N N 1.024 119.656 118.700 -0.113 0.000 2.902 213 N HA 0.335 5.089 4.740 0.023 0.000 0.268 213 N C 0.740 176.198 175.510 -0.088 0.000 1.450 213 N CA -0.151 52.862 53.050 -0.062 0.000 0.819 213 N CB 0.996 39.468 38.487 -0.026 0.000 1.540 213 N HN 0.442 nan 8.380 nan 0.000 0.545 214 T N -3.454 111.074 114.554 -0.043 0.000 2.929 214 T HA -0.066 4.298 4.350 0.023 0.000 0.271 214 T C 0.675 175.348 174.700 -0.045 0.000 1.085 214 T CA 1.076 63.148 62.100 -0.045 0.000 1.125 214 T CB -0.301 68.558 68.868 -0.014 0.000 0.874 214 T HN 0.480 nan 8.240 nan 0.000 0.494 215 E N 2.042 122.218 120.200 -0.039 0.000 2.318 215 E HA 0.027 4.391 4.350 0.023 0.000 0.193 215 E C 1.695 178.270 176.600 -0.042 0.000 0.998 215 E CA 0.680 57.061 56.400 -0.032 0.000 0.859 215 E CB -0.194 29.494 29.700 -0.021 0.000 0.812 215 E HN 0.848 nan 8.360 nan 0.000 0.492 216 N N 0.102 118.764 118.700 -0.064 0.000 2.197 216 N HA -0.066 4.688 4.740 0.023 0.000 0.201 216 N C 1.785 177.240 175.510 -0.093 0.000 1.148 216 N CA 0.599 53.607 53.050 -0.070 0.000 0.883 216 N CB -0.936 37.510 38.487 -0.070 0.000 1.012 216 N HN 0.160 nan 8.380 nan 0.000 0.507 217 C N -1.560 117.656 119.300 -0.140 0.000 2.425 217 C HA 0.055 4.529 4.460 0.023 0.000 0.277 217 C C 2.743 177.761 174.990 0.046 0.000 1.280 217 C CA 0.737 59.642 59.018 -0.188 0.000 1.744 217 C CB -1.420 26.125 27.740 -0.325 0.000 1.989 217 C HN 0.462 nan 8.230 nan 0.000 0.491 218 S N 1.915 117.627 115.700 0.020 0.000 2.368 218 S HA -0.158 4.326 4.470 0.023 0.000 0.225 218 S C 2.239 176.856 174.600 0.028 0.000 1.030 218 S CA 2.197 60.422 58.200 0.042 0.000 0.999 218 S CB -0.593 62.618 63.200 0.019 0.000 0.844 218 S HN 0.941 nan 8.310 nan 0.000 0.459 219 S N 1.058 116.758 115.700 -0.001 0.000 2.399 219 S HA 0.010 4.493 4.470 0.023 0.000 0.231 219 S C 1.844 176.423 174.600 -0.035 0.000 1.022 219 S CA 1.046 59.234 58.200 -0.019 0.000 0.983 219 S CB -0.647 62.532 63.200 -0.034 0.000 0.803 219 S HN 0.514 nan 8.310 nan 0.000 0.480 220 L N -0.007 121.205 121.223 -0.019 0.000 2.049 220 L HA 0.152 4.506 4.340 0.023 0.000 0.203 220 L C 2.560 179.416 176.870 -0.023 0.000 1.074 220 L CA 0.905 55.720 54.840 -0.040 0.000 0.749 220 L CB -0.448 41.628 42.059 0.029 0.000 0.907 220 L HN 0.285 nan 8.230 nan 0.000 0.439 221 I N -0.023 120.576 120.570 0.049 0.000 2.614 221 I HA -0.250 3.934 4.170 0.023 0.000 0.258 221 I C 2.328 178.371 176.117 -0.123 0.000 1.189 221 I CA 1.404 62.591 61.300 -0.187 0.000 1.462 221 I CB -0.268 37.576 38.000 -0.259 0.000 1.092 221 I HN 0.283 nan 8.210 nan 0.000 0.442 222 Q N -0.012 119.772 119.800 -0.026 0.000 2.291 222 Q HA -0.105 4.249 4.340 0.023 0.000 0.205 222 Q C 0.480 176.480 176.000 -0.000 0.000 0.970 222 Q CA 0.410 56.221 55.803 0.012 0.000 0.876 222 Q CB -0.338 28.409 28.738 0.015 0.000 0.935 222 Q HN 0.484 nan 8.270 nan 0.000 0.455 223 Q N 1.140 120.913 119.800 -0.046 0.000 2.330 223 Q HA -0.038 4.315 4.340 0.023 0.000 0.279 223 Q C 0.617 176.604 176.000 -0.020 0.000 1.024 223 Q CA 0.491 56.264 55.803 -0.050 0.000 0.900 223 Q CB 0.661 29.333 28.738 -0.110 0.000 1.221 223 Q HN 0.357 nan 8.270 nan 0.000 0.396 224 E N 1.434 121.638 120.200 0.008 0.000 2.118 224 E HA -0.183 4.181 4.350 0.023 0.000 0.195 224 E C 0.141 176.777 176.600 0.061 0.000 0.992 224 E CA 1.059 57.483 56.400 0.041 0.000 0.804 224 E CB 0.346 30.067 29.700 0.035 0.000 0.741 224 E HN 0.526 nan 8.360 nan 0.000 0.458 225 D N -0.203 120.223 120.400 0.043 0.000 2.395 225 D HA 0.121 4.774 4.640 0.023 0.000 0.213 225 D C 0.053 176.435 176.300 0.137 0.000 1.110 225 D CA 0.116 54.179 54.000 0.105 0.000 0.835 225 D CB 0.710 41.591 40.800 0.136 0.000 0.965 225 D HN 0.126 nan 8.370 nan 0.000 0.505 226 I N 1.708 122.252 120.570 -0.043 0.000 2.304 226 I HA 0.101 4.284 4.170 0.023 0.000 0.291 226 I C 0.393 176.431 176.117 -0.132 0.000 1.018 226 I CA -0.238 60.970 61.300 -0.152 0.000 1.260 226 I CB 1.326 39.097 38.000 -0.381 0.000 1.390 226 I HN -0.310 nan 8.210 nan 0.000 0.475 227 D N 5.357 125.729 120.400 -0.047 0.000 2.402 227 D HA 0.329 4.983 4.640 0.023 0.000 0.216 227 D C 0.741 176.853 176.300 -0.313 0.000 1.128 227 D CA 0.300 54.260 54.000 -0.067 0.000 0.833 227 D CB 1.351 42.257 40.800 0.177 0.000 0.971 227 D HN 0.833 nan 8.370 nan 0.000 0.503 228 G N 0.246 108.729 108.800 -0.529 0.000 2.302 228 G HA2 0.247 4.221 3.960 0.023 0.000 0.264 228 G HA3 0.247 4.221 3.960 0.023 0.000 0.264 228 G C -1.757 172.803 174.900 -0.567 0.000 1.335 228 G CA -1.042 43.584 45.100 -0.791 0.000 0.982 228 G HN 0.053 nan 8.290 nan 0.000 0.473 229 F N -1.188 118.857 119.950 0.159 0.000 2.654 229 F HA 0.710 5.251 4.527 0.022 0.000 0.308 229 F C -0.606 175.310 175.800 0.195 0.000 1.108 229 F CA -0.975 57.130 58.000 0.176 0.000 0.957 229 F CB 2.116 41.216 39.000 0.167 0.000 1.309 229 F HN 0.508 nan 8.300 nan 0.000 0.446 230 L N 3.206 124.624 121.223 0.325 0.000 2.276 230 L HA 0.742 5.096 4.340 0.023 0.000 0.286 230 L C -1.130 175.859 176.870 0.198 0.000 1.024 230 L CA -0.513 54.467 54.840 0.233 0.000 0.826 230 L CB 1.026 43.147 42.059 0.104 0.000 1.211 230 L HN 0.475 nan 8.230 nan 0.000 0.422 231 V N 5.827 125.882 119.914 0.235 0.000 2.427 231 V HA 0.665 4.799 4.120 0.023 0.000 0.286 231 V C 0.872 177.039 176.094 0.122 0.000 1.034 231 V CA 0.109 62.519 62.300 0.184 0.000 0.893 231 V CB 0.864 32.872 31.823 0.308 0.000 0.982 231 V HN 0.882 nan 8.190 nan 0.000 0.452 232 G N 2.468 111.327 108.800 0.098 0.000 3.199 232 G HA2 0.034 4.007 3.960 0.023 0.000 0.184 232 G HA3 0.034 4.007 3.960 0.023 0.000 0.184 232 G C 0.963 175.912 174.900 0.082 0.000 1.974 232 G CA 0.080 45.237 45.100 0.095 0.000 0.885 232 G HN 0.578 nan 8.290 nan 0.000 0.575 233 N N 1.132 119.868 118.700 0.061 0.000 2.137 233 N HA -0.129 4.625 4.740 0.023 0.000 0.190 233 N C 2.225 177.762 175.510 0.046 0.000 1.017 233 N CA 1.335 54.409 53.050 0.040 0.000 0.859 233 N CB -0.502 38.001 38.487 0.027 0.000 1.002 233 N HN 0.356 nan 8.380 nan 0.000 0.428 234 A N 0.352 123.213 122.820 0.068 0.000 2.070 234 A HA -0.091 4.243 4.320 0.023 0.000 0.220 234 A C 2.154 179.830 177.584 0.153 0.000 1.159 234 A CA 1.598 53.700 52.037 0.107 0.000 0.656 234 A CB -0.541 18.526 19.000 0.113 0.000 0.800 234 A HN 0.430 nan 8.150 nan 0.000 0.453 235 S N -0.892 114.838 115.700 0.050 0.000 2.603 235 S HA 0.183 4.667 4.470 0.023 0.000 0.220 235 S C 1.208 175.858 174.600 0.083 0.000 0.967 235 S CA 0.411 58.479 58.200 -0.220 0.000 0.920 235 S CB -0.384 62.536 63.200 -0.467 0.000 0.773 235 S HN 0.438 nan 8.310 nan 0.000 0.529 236 L N 0.126 121.356 121.223 0.012 0.000 2.607 236 L HA 0.353 4.707 4.340 0.023 0.000 0.228 236 L C 0.425 177.234 176.870 -0.102 0.000 1.123 236 L CA 0.107 54.834 54.840 -0.188 0.000 0.890 236 L CB 0.042 41.968 42.059 -0.221 0.000 1.103 236 L HN 0.143 nan 8.230 nan 0.000 0.468 237 K N -0.091 120.350 120.400 0.069 0.000 2.203 237 K HA 0.238 4.571 4.320 0.023 0.000 0.251 237 K C 0.397 177.143 176.600 0.243 0.000 0.944 237 K CA -0.541 55.805 56.287 0.098 0.000 0.829 237 K CB 1.846 34.408 32.500 0.103 0.000 1.125 237 K HN -0.075 nan 8.250 nan 0.000 0.430 238 E N 0.408 120.714 120.200 0.177 0.000 2.204 238 E HA -0.163 4.201 4.350 0.023 0.000 0.195 238 E C 1.310 178.085 176.600 0.292 0.000 0.990 238 E CA 1.434 57.993 56.400 0.266 0.000 0.821 238 E CB 0.060 29.843 29.700 0.140 0.000 0.750 238 E HN 0.584 nan 8.360 nan 0.000 0.477 239 S N 0.306 116.129 115.700 0.204 0.000 2.603 239 S HA -0.094 4.389 4.470 0.023 0.000 0.229 239 S C 1.553 176.260 174.600 0.178 0.000 0.972 239 S CA -0.087 58.203 58.200 0.150 0.000 0.935 239 S CB -0.384 62.874 63.200 0.097 0.000 0.769 239 S HN 0.254 nan 8.310 nan 0.000 0.536 240 F N 3.653 123.661 119.950 0.096 0.000 2.236 240 F HA -0.157 4.384 4.527 0.023 0.000 0.302 240 F C 2.164 177.908 175.800 -0.093 0.000 1.073 240 F CA 1.247 59.248 58.000 0.002 0.000 1.336 240 F CB -0.599 38.413 39.000 0.020 0.000 1.040 240 F HN 0.223 nan 8.300 nan 0.000 0.507 241 V N -2.129 117.742 119.914 -0.072 0.000 2.469 241 V HA -0.255 3.879 4.120 0.023 0.000 0.251 241 V C 1.906 177.893 176.094 -0.178 0.000 1.064 241 V CA 2.312 64.508 62.300 -0.173 0.000 1.066 241 V CB -0.914 30.927 31.823 0.030 0.000 0.667 241 V HN 0.183 nan 8.190 nan 0.000 0.461 242 D N 0.489 120.828 120.400 -0.102 0.000 2.224 242 D HA 0.064 4.718 4.640 0.023 0.000 0.205 242 D C 2.095 178.314 176.300 -0.135 0.000 0.965 242 D CA 1.414 55.364 54.000 -0.084 0.000 0.852 242 D CB -0.110 40.671 40.800 -0.031 0.000 0.947 242 D HN 0.532 nan 8.370 nan 0.000 0.494 243 I N 0.568 121.007 120.570 -0.219 0.000 2.252 243 I HA -0.202 3.981 4.170 0.023 0.000 0.245 243 I C 2.266 178.229 176.117 -0.258 0.000 1.102 243 I CA 0.672 61.825 61.300 -0.244 0.000 1.385 243 I CB -0.147 37.674 38.000 -0.297 0.000 1.064 243 I HN -0.056 nan 8.210 nan 0.000 0.414 244 I N 0.907 121.164 120.570 -0.522 0.000 2.163 244 I HA -0.316 3.868 4.170 0.023 0.000 0.243 244 I C 2.492 178.467 176.117 -0.238 0.000 1.085 244 I CA 1.578 62.609 61.300 -0.449 0.000 1.347 244 I CB -0.444 37.183 38.000 -0.622 0.000 1.044 244 I HN 0.156 nan 8.210 nan 0.000 0.408 245 K N 0.685 120.979 120.400 -0.175 0.000 2.152 245 K HA -0.179 4.155 4.320 0.023 0.000 0.206 245 K C 2.236 178.818 176.600 -0.030 0.000 1.048 245 K CA 1.811 58.051 56.287 -0.079 0.000 0.933 245 K CB -0.296 32.175 32.500 -0.049 0.000 0.721 245 K HN 0.443 nan 8.250 nan 0.000 0.447 246 S N 0.533 116.224 115.700 -0.016 0.000 2.442 246 S HA -0.092 4.392 4.470 0.023 0.000 0.236 246 S C 1.835 176.474 174.600 0.065 0.000 1.007 246 S CA 1.014 59.238 58.200 0.041 0.000 0.965 246 S CB -0.043 63.202 63.200 0.074 0.000 0.773 246 S HN 0.281 nan 8.310 nan 0.000 0.504 247 A N 0.221 123.066 122.820 0.042 0.000 2.387 247 A HA 0.574 4.908 4.320 0.023 0.000 0.234 247 A C 0.837 178.502 177.584 0.134 0.000 1.253 247 A CA -0.451 51.640 52.037 0.091 0.000 0.894 247 A CB -0.245 18.741 19.000 -0.024 0.000 0.963 247 A HN 0.551 nan 8.150 nan 0.000 0.508 248 M N 0.000 119.631 119.600 0.052 0.000 2.572 248 M HA 0.000 4.494 4.480 0.023 0.000 0.227 248 M CA 0.000 55.322 55.300 0.037 0.000 0.988 248 M CB 0.000 32.609 32.600 0.014 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411