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 3gfr_1_A DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGKGGI NALNNMRTVM RGVYANVIPK QLVLLPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.305 176.300 0.009 0.000 1.140 3 M CA 0.000 55.307 55.300 0.012 0.000 0.988 3 M CB 0.000 32.606 32.600 0.010 0.000 1.302 4 L N 5.003 126.228 121.223 0.002 0.000 2.356 4 L HA 0.804 5.144 4.340 -0.000 0.000 0.277 4 L C -1.818 175.050 176.870 -0.003 0.000 0.996 4 L CA -0.400 54.435 54.840 -0.008 0.000 0.822 4 L CB 2.014 44.058 42.059 -0.025 0.000 1.256 4 L HN 0.514 nan 8.230 nan 0.000 0.413 5 V N 6.706 126.616 119.914 -0.007 0.000 2.394 5 V HA 0.481 4.601 4.120 -0.000 0.000 0.282 5 V C 0.067 176.148 176.094 -0.022 0.000 1.031 5 V CA -0.319 61.978 62.300 -0.004 0.000 0.881 5 V CB 1.516 33.345 31.823 0.009 0.000 0.982 5 V HN 0.617 nan 8.190 nan 0.000 0.451 6 I N 4.376 124.935 120.570 -0.019 0.000 2.382 6 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 6 I C -0.112 175.990 176.117 -0.025 0.000 1.002 6 I CA -0.571 60.707 61.300 -0.036 0.000 1.135 6 I CB 1.654 39.638 38.000 -0.028 0.000 1.288 6 I HN 0.576 nan 8.210 nan 0.000 0.448 7 N N 4.675 123.362 118.700 -0.023 0.000 2.411 7 N HA 0.174 4.914 4.740 -0.000 0.000 0.259 7 N C 0.927 176.426 175.510 -0.019 0.000 1.103 7 N CA -0.023 53.017 53.050 -0.015 0.000 0.954 7 N CB 1.555 40.043 38.487 0.001 0.000 1.085 7 N HN 0.726 nan 8.380 nan 0.000 0.485 8 G N 1.888 110.664 108.800 -0.040 0.000 2.880 8 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.209 8 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.209 8 G C 0.453 175.314 174.900 -0.064 0.000 1.157 8 G CA 0.066 45.135 45.100 -0.051 0.000 0.779 8 G HN 0.571 nan 8.290 nan 0.000 0.539 9 T N 1.871 116.390 114.554 -0.060 0.000 2.780 9 T HA 0.401 4.751 4.350 -0.000 0.000 0.294 9 T C -1.108 173.611 174.700 0.032 0.000 0.949 9 T CA -1.644 60.432 62.100 -0.040 0.000 1.074 9 T CB 1.903 70.740 68.868 -0.052 0.000 0.910 9 T HN -0.052 nan 8.240 nan 0.000 0.501 10 P HA 0.050 nan 4.420 nan 0.000 0.236 10 P C 0.032 177.377 177.300 0.075 0.000 1.177 10 P CA 0.201 63.358 63.100 0.095 0.000 0.773 10 P CB 0.323 32.100 31.700 0.127 0.000 0.878 11 R N 1.100 121.622 120.500 0.036 0.000 2.267 11 R HA 0.186 4.526 4.340 -0.000 0.000 0.319 11 R C 1.293 177.574 176.300 -0.032 0.000 1.067 11 R CA -0.168 55.897 56.100 -0.057 0.000 0.936 11 R CB 0.670 30.780 30.300 -0.317 0.000 1.006 11 R HN 0.085 nan 8.270 nan 0.000 0.452 12 K N 1.606 122.070 120.400 0.106 0.000 2.211 12 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 12 K C 1.275 177.959 176.600 0.140 0.000 1.047 12 K CA 1.241 57.606 56.287 0.130 0.000 0.935 12 K CB 0.014 32.609 32.500 0.158 0.000 0.728 12 K HN 0.670 nan 8.250 nan 0.000 0.452 13 H N -1.158 117.936 119.070 0.041 0.000 2.505 13 H HA 0.233 4.788 4.556 -0.001 0.000 0.289 13 H C 0.391 175.744 175.328 0.041 0.000 1.052 13 H CA -0.258 55.812 56.048 0.036 0.000 1.156 13 H CB -0.485 29.294 29.762 0.029 0.000 1.507 13 H HN -0.023 nan 8.280 nan 0.000 0.548 14 G N 1.104 109.790 108.800 -0.189 0.000 2.467 14 G HA2 0.138 4.098 3.960 -0.000 0.000 0.257 14 G HA3 0.138 4.098 3.960 -0.000 0.000 0.257 14 G C 0.743 175.619 174.900 -0.039 0.000 1.227 14 G CA -0.711 44.304 45.100 -0.141 0.000 0.835 14 G HN 0.273 nan 8.290 nan 0.000 0.556 15 R N 0.486 120.972 120.500 -0.023 0.000 2.081 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 15 R C 2.765 179.061 176.300 -0.006 0.000 1.131 15 R CA 1.861 57.959 56.100 -0.003 0.000 0.960 15 R CB -0.464 29.837 30.300 0.003 0.000 0.856 15 R HN 0.575 nan 8.270 nan 0.000 0.436 16 T N 0.613 115.154 114.554 -0.023 0.000 2.759 16 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 16 T C 1.735 176.432 174.700 -0.006 0.000 1.042 16 T CA 1.278 63.362 62.100 -0.027 0.000 1.140 16 T CB -0.189 68.641 68.868 -0.064 0.000 0.864 16 T HN 0.303 nan 8.240 nan 0.000 0.455 17 R N 0.477 120.976 120.500 -0.002 0.000 2.096 17 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 17 R C 2.353 178.673 176.300 0.034 0.000 1.127 17 R CA 1.100 57.210 56.100 0.017 0.000 0.968 17 R CB -0.370 29.942 30.300 0.020 0.000 0.861 17 R HN 0.405 nan 8.270 nan 0.000 0.440 18 I N 0.552 121.142 120.570 0.033 0.000 2.142 18 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 18 I C 2.573 178.733 176.117 0.072 0.000 1.078 18 I CA 1.408 62.736 61.300 0.046 0.000 1.343 18 I CB -0.475 37.543 38.000 0.029 0.000 1.046 18 I HN 0.268 nan 8.210 nan 0.000 0.405 19 A N 0.739 123.591 122.820 0.053 0.000 1.908 19 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 19 A C 2.532 180.193 177.584 0.128 0.000 1.181 19 A CA 1.966 54.052 52.037 0.081 0.000 0.627 19 A CB -0.842 18.180 19.000 0.036 0.000 0.818 19 A HN 0.462 nan 8.150 nan 0.000 0.445 20 A N -0.591 122.274 122.820 0.076 0.000 1.877 20 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 20 A C 2.463 180.091 177.584 0.073 0.000 1.186 20 A CA 2.112 54.187 52.037 0.063 0.000 0.620 20 A CB -0.957 18.061 19.000 0.030 0.000 0.822 20 A HN 0.457 nan 8.150 nan 0.000 0.443 21 S N -1.600 114.144 115.700 0.074 0.000 2.370 21 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 21 S C 1.827 176.467 174.600 0.067 0.000 1.033 21 S CA 1.554 59.790 58.200 0.059 0.000 1.011 21 S CB -0.615 62.620 63.200 0.058 0.000 0.852 21 S HN 0.698 nan 8.310 nan 0.000 0.457 22 Y N 2.230 122.530 120.300 -0.002 0.000 2.114 22 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 22 Y C 1.896 177.795 175.900 -0.002 0.000 1.165 22 Y CA 1.414 59.508 58.100 -0.011 0.000 1.148 22 Y CB -0.493 37.967 38.460 0.001 0.000 0.972 22 Y HN 0.187 nan 8.280 nan 0.000 0.504 23 I N 0.179 120.769 120.570 0.034 0.000 2.142 23 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 23 I C 2.742 178.863 176.117 0.006 0.000 1.078 23 I CA 1.319 62.643 61.300 0.039 0.000 1.343 23 I CB -0.946 37.149 38.000 0.158 0.000 1.046 23 I HN 0.368 nan 8.210 nan 0.000 0.405 24 A N 0.809 123.628 122.820 -0.002 0.000 1.908 24 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 24 A C 2.526 180.049 177.584 -0.102 0.000 1.181 24 A CA 2.165 54.193 52.037 -0.015 0.000 0.627 24 A CB -0.899 18.098 19.000 -0.005 0.000 0.818 24 A HN 0.470 nan 8.150 nan 0.000 0.445 25 A N -0.754 121.965 122.820 -0.169 0.000 1.873 25 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 25 A C 2.142 179.444 177.584 -0.470 0.000 1.186 25 A CA 1.695 53.578 52.037 -0.256 0.000 0.616 25 A CB -0.657 18.226 19.000 -0.194 0.000 0.823 25 A HN 0.661 nan 8.150 nan 0.000 0.442 26 L N -1.620 119.265 121.223 -0.563 0.000 2.046 26 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 26 L C 1.541 177.916 176.870 -0.825 0.000 1.077 26 L CA 1.788 56.156 54.840 -0.787 0.000 0.747 26 L CB -0.542 40.854 42.059 -1.105 0.000 0.896 26 L HN 0.498 nan 8.230 nan 0.000 0.432 27 Y N -0.944 119.181 120.300 -0.291 0.000 2.607 27 Y HA 0.242 4.792 4.550 -0.000 0.000 0.266 27 Y C 0.179 176.087 175.900 0.014 0.000 1.178 27 Y CA -0.591 57.453 58.100 -0.093 0.000 1.226 27 Y CB -0.452 37.977 38.460 -0.053 0.000 1.144 27 Y HN 0.202 nan 8.280 nan 0.000 0.528 28 H N 0.328 119.408 119.070 0.017 0.000 2.604 28 H HA -0.162 4.394 4.556 -0.000 0.000 0.321 28 H C 0.573 175.919 175.328 0.031 0.000 1.132 28 H CA 1.046 57.100 56.048 0.010 0.000 1.129 28 H CB -1.545 28.220 29.762 0.004 0.000 1.526 28 H HN 0.450 nan 8.280 nan 0.000 0.415 29 T N -2.157 112.452 114.554 0.091 0.000 2.937 29 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 29 T C 0.252 174.974 174.700 0.037 0.000 1.012 29 T CA -1.061 61.080 62.100 0.068 0.000 0.997 29 T CB 2.657 71.560 68.868 0.058 0.000 1.136 29 T HN 0.110 nan 8.240 nan 0.000 0.551 30 D N 0.562 120.975 120.400 0.022 0.000 2.313 30 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 30 D C -0.702 175.594 176.300 -0.007 0.000 1.094 30 D CA -0.221 53.783 54.000 0.006 0.000 0.925 30 D CB 1.472 42.269 40.800 -0.005 0.000 1.188 30 D HN 0.436 nan 8.370 nan 0.000 0.430 31 L N 2.261 123.476 121.223 -0.013 0.000 2.406 31 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 31 L C -1.296 175.542 176.870 -0.052 0.000 0.980 31 L CA -0.412 54.414 54.840 -0.023 0.000 0.831 31 L CB 1.414 43.471 42.059 -0.002 0.000 1.253 31 L HN 0.297 nan 8.230 nan 0.000 0.406 32 I N 4.275 124.783 120.570 -0.104 0.000 2.355 32 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 32 I C -0.887 175.165 176.117 -0.107 0.000 0.999 32 I CA -0.476 60.702 61.300 -0.204 0.000 1.163 32 I CB 1.602 39.350 38.000 -0.421 0.000 1.316 32 I HN 0.535 nan 8.210 nan 0.000 0.454 33 D N 7.117 127.509 120.400 -0.013 0.000 2.427 33 D HA 0.264 4.904 4.640 -0.000 0.000 0.226 33 D C 0.703 177.070 176.300 0.112 0.000 1.076 33 D CA -0.327 53.700 54.000 0.045 0.000 0.849 33 D CB 1.402 42.241 40.800 0.065 0.000 1.052 33 D HN 0.435 nan 8.370 nan 0.000 0.515 34 L N 2.534 123.809 121.223 0.086 0.000 2.456 34 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 34 L C 2.115 179.065 176.870 0.134 0.000 1.148 34 L CA 0.694 55.618 54.840 0.141 0.000 0.825 34 L CB -0.274 41.845 42.059 0.100 0.000 0.937 34 L HN 0.372 nan 8.230 nan 0.000 0.450 35 S N -1.484 114.278 115.700 0.103 0.000 2.496 35 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 35 S C 1.502 176.160 174.600 0.097 0.000 0.996 35 S CA 0.307 58.563 58.200 0.093 0.000 0.927 35 S CB 0.097 63.341 63.200 0.074 0.000 0.774 35 S HN 0.443 nan 8.310 nan 0.000 0.524 36 E N -0.152 120.119 120.200 0.119 0.000 2.364 36 E HA 0.233 4.583 4.350 -0.000 0.000 0.203 36 E C -0.302 176.375 176.600 0.127 0.000 0.888 36 E CA -0.072 56.393 56.400 0.108 0.000 0.989 36 E CB -0.050 29.715 29.700 0.109 0.000 0.985 36 E HN 0.598 nan 8.360 nan 0.000 0.499 37 F N 3.140 123.101 119.950 0.018 0.000 2.660 37 F HA 0.134 4.662 4.527 0.002 0.000 0.342 37 F C -0.051 175.755 175.800 0.011 0.000 1.195 37 F CA -0.416 57.589 58.000 0.008 0.000 1.300 37 F CB 0.077 39.081 39.000 0.007 0.000 1.616 37 F HN -0.351 nan 8.300 nan 0.000 0.592 38 V N 5.289 125.191 119.914 -0.020 0.000 2.446 38 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 38 V C 0.491 176.553 176.094 -0.053 0.000 1.030 38 V CA 0.016 62.320 62.300 0.006 0.000 1.033 38 V CB 0.132 31.956 31.823 0.002 0.000 0.993 38 V HN 0.370 nan 8.190 nan 0.000 0.477 39 L N 7.588 128.835 121.223 0.040 0.000 2.352 39 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 39 L C -1.754 175.176 176.870 0.101 0.000 1.034 39 L CA -1.763 53.088 54.840 0.018 0.000 0.806 39 L CB 1.625 43.724 42.059 0.068 0.000 1.244 39 L HN 0.463 nan 8.230 nan 0.000 0.447 40 P HA 0.157 nan 4.420 nan 0.000 0.276 40 P C -0.802 176.695 177.300 0.329 0.000 1.252 40 P CA -0.439 62.774 63.100 0.188 0.000 0.802 40 P CB 0.913 32.713 31.700 0.167 0.000 1.035 41 V N 2.469 122.517 119.914 0.225 0.000 2.485 41 V HA -0.061 4.059 4.120 -0.000 0.000 0.287 41 V C 0.921 177.130 176.094 0.191 0.000 1.022 41 V CA -0.066 62.359 62.300 0.209 0.000 1.067 41 V CB -1.171 30.723 31.823 0.119 0.000 0.967 41 V HN 0.470 nan 8.190 nan 0.000 0.479 42 F N 6.490 126.387 119.950 -0.088 0.000 2.642 42 F HA 0.031 4.560 4.527 0.004 0.000 0.371 42 F C 1.130 176.824 175.800 -0.177 0.000 1.120 42 F CA 0.693 58.426 58.000 -0.445 0.000 1.331 42 F CB 0.457 38.971 39.000 -0.809 0.000 1.044 42 F HN 0.760 nan 8.300 nan 0.000 0.594 43 N N 2.472 120.596 118.700 -0.959 0.000 2.081 43 N HA 0.172 4.912 4.740 -0.000 0.000 0.230 43 N C 0.797 175.830 175.510 -0.795 0.000 1.351 43 N CA 0.261 52.920 53.050 -0.653 0.000 0.840 43 N CB 0.349 38.673 38.487 -0.272 0.000 1.189 43 N HN 0.988 nan 8.380 nan 0.000 0.503 44 G N 0.062 107.974 108.800 -1.481 0.000 2.189 44 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 44 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 44 G C -0.430 174.292 174.900 -0.296 0.000 0.975 44 G CA 0.542 45.197 45.100 -0.741 0.000 0.644 44 G HN 0.425 nan 8.290 nan 0.000 0.537 45 E N 0.007 120.047 120.200 -0.266 0.000 2.354 45 E HA 0.538 4.888 4.350 -0.000 0.000 0.269 45 E C 1.460 178.035 176.600 -0.041 0.000 1.036 45 E CA 0.209 56.542 56.400 -0.111 0.000 0.876 45 E CB 1.086 30.733 29.700 -0.088 0.000 1.009 45 E HN 0.439 nan 8.360 nan 0.000 0.416 46 A N 3.376 126.192 122.820 -0.007 0.000 2.019 46 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 46 A C 1.773 179.377 177.584 0.034 0.000 1.164 46 A CA 1.418 53.470 52.037 0.026 0.000 0.644 46 A CB -0.282 18.731 19.000 0.022 0.000 0.805 46 A HN 0.555 nan 8.150 nan 0.000 0.449 47 E N 0.042 120.253 120.200 0.018 0.000 2.171 47 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 47 E C 2.109 178.733 176.600 0.041 0.000 0.997 47 E CA 1.627 58.039 56.400 0.022 0.000 0.810 47 E CB -0.252 29.453 29.700 0.009 0.000 0.738 47 E HN 0.763 nan 8.360 nan 0.000 0.467 48 Q N -0.477 119.364 119.800 0.070 0.000 2.230 48 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 48 Q C 1.710 177.788 176.000 0.131 0.000 0.963 48 Q CA 0.964 56.846 55.803 0.131 0.000 0.866 48 Q CB 0.153 29.053 28.738 0.270 0.000 0.931 48 Q HN 0.120 nan 8.270 nan 0.000 0.452 49 S N 0.679 116.457 115.700 0.130 0.000 2.603 49 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 49 S C 0.850 175.487 174.600 0.060 0.000 0.972 49 S CA 0.633 58.904 58.200 0.118 0.000 0.935 49 S CB 0.042 63.315 63.200 0.121 0.000 0.769 49 S HN 0.329 nan 8.310 nan 0.000 0.536 50 E N 0.193 120.417 120.200 0.040 0.000 2.526 50 E HA 0.228 4.578 4.350 -0.000 0.000 0.208 50 E C -0.475 176.125 176.600 -0.000 0.000 0.997 50 E CA -0.178 56.233 56.400 0.019 0.000 0.961 50 E CB 0.404 30.114 29.700 0.017 0.000 1.030 50 E HN 0.373 nan 8.360 nan 0.000 0.483 51 L N 1.712 122.929 121.223 -0.010 0.000 2.410 51 L HA 0.055 4.395 4.340 -0.000 0.000 0.273 51 L C 1.427 178.263 176.870 -0.057 0.000 1.152 51 L CA -0.118 54.697 54.840 -0.042 0.000 0.855 51 L CB 0.671 42.690 42.059 -0.066 0.000 1.129 51 L HN 0.166 nan 8.230 nan 0.000 0.463 52 L N 2.969 124.156 121.223 -0.061 0.000 2.013 52 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 52 L C 2.399 179.225 176.870 -0.073 0.000 1.073 52 L CA 1.365 56.171 54.840 -0.056 0.000 0.753 52 L CB -0.389 41.635 42.059 -0.058 0.000 0.890 52 L HN 0.677 nan 8.230 nan 0.000 0.432 53 K N -0.302 120.006 120.400 -0.154 0.000 2.057 53 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 53 K C 2.071 178.636 176.600 -0.058 0.000 1.049 53 K CA 1.137 57.279 56.287 -0.241 0.000 0.931 53 K CB -0.646 31.554 32.500 -0.501 0.000 0.714 53 K HN 0.183 nan 8.250 nan 0.000 0.440 54 V N 1.205 121.035 119.914 -0.141 0.000 2.358 54 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 54 V C 2.557 178.637 176.094 -0.023 0.000 1.047 54 V CA 1.638 63.838 62.300 -0.165 0.000 1.035 54 V CB -0.432 31.232 31.823 -0.265 0.000 0.658 54 V HN 0.366 nan 8.190 nan 0.000 0.452 55 Q N -0.472 119.323 119.800 -0.007 0.000 2.124 55 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 55 Q C 2.347 178.369 176.000 0.036 0.000 0.977 55 Q CA 1.932 57.746 55.803 0.018 0.000 0.850 55 Q CB -0.056 28.688 28.738 0.010 0.000 0.901 55 Q HN 0.752 nan 8.270 nan 0.000 0.429 56 E N -0.180 120.061 120.200 0.068 0.000 2.072 56 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 56 E C 1.923 178.590 176.600 0.112 0.000 0.982 56 E CA 0.706 57.175 56.400 0.114 0.000 0.803 56 E CB -0.028 29.789 29.700 0.195 0.000 0.755 56 E HN 0.267 nan 8.360 nan 0.000 0.453 57 L N 1.633 122.952 121.223 0.159 0.000 2.012 57 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 57 L C 2.006 178.860 176.870 -0.025 0.000 1.073 57 L CA 1.960 56.821 54.840 0.034 0.000 0.748 57 L CB -0.290 41.817 42.059 0.081 0.000 0.891 57 L HN 0.005 nan 8.230 nan 0.000 0.431 58 K N -1.013 119.387 120.400 0.000 0.000 2.026 58 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 58 K C 2.115 178.684 176.600 -0.052 0.000 1.048 58 K CA 1.609 57.880 56.287 -0.028 0.000 0.929 58 K CB -0.282 32.224 32.500 0.009 0.000 0.713 58 K HN 0.394 nan 8.250 nan 0.000 0.439 59 Q N 1.581 121.367 119.800 -0.023 0.000 2.050 59 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 59 Q C 1.863 177.836 176.000 -0.045 0.000 0.980 59 Q CA 1.701 57.489 55.803 -0.025 0.000 0.840 59 Q CB 0.020 28.757 28.738 -0.003 0.000 0.898 59 Q HN 0.184 nan 8.270 nan 0.000 0.424 60 R N -0.797 119.673 120.500 -0.050 0.000 2.119 60 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 60 R C 2.295 178.535 176.300 -0.101 0.000 1.088 60 R CA 1.083 57.144 56.100 -0.065 0.000 0.984 60 R CB -0.069 30.190 30.300 -0.068 0.000 0.884 60 R HN 0.145 nan 8.270 nan 0.000 0.447 61 V N 0.440 120.265 119.914 -0.147 0.000 2.379 61 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 61 V C 2.011 177.964 176.094 -0.236 0.000 1.044 61 V CA 2.047 64.206 62.300 -0.235 0.000 1.036 61 V CB -0.417 31.173 31.823 -0.388 0.000 0.664 61 V HN 0.359 nan 8.190 nan 0.000 0.453 62 T N -0.001 114.440 114.554 -0.188 0.000 2.833 62 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 62 T C 1.877 176.527 174.700 -0.084 0.000 1.054 62 T CA 1.820 63.839 62.100 -0.135 0.000 1.135 62 T CB -0.189 68.625 68.868 -0.091 0.000 0.869 62 T HN 0.564 nan 8.240 nan 0.000 0.466 63 K N 1.365 121.722 120.400 -0.071 0.000 2.243 63 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 63 K C 0.919 177.496 176.600 -0.038 0.000 1.051 63 K CA 0.191 56.452 56.287 -0.044 0.000 0.970 63 K CB -0.039 32.441 32.500 -0.034 0.000 0.755 63 K HN 0.248 nan 8.250 nan 0.000 0.465 64 A N 2.915 125.706 122.820 -0.050 0.000 2.488 64 A HA 0.007 4.327 4.320 -0.000 0.000 0.249 64 A C 0.422 177.996 177.584 -0.016 0.000 1.083 64 A CA 0.065 52.083 52.037 -0.032 0.000 0.768 64 A CB 0.242 19.219 19.000 -0.037 0.000 1.017 64 A HN 0.588 nan 8.150 nan 0.000 0.496 65 D N 1.002 121.400 120.400 -0.004 0.000 2.347 65 D HA 0.317 4.957 4.640 -0.000 0.000 0.213 65 D C 0.321 176.633 176.300 0.021 0.000 0.985 65 D CA 1.035 55.037 54.000 0.004 0.000 0.879 65 D CB 0.008 40.807 40.800 -0.001 0.000 0.919 65 D HN 0.827 nan 8.370 nan 0.000 0.526 66 A N -0.297 122.538 122.820 0.025 0.000 2.594 66 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 66 A C -1.661 175.947 177.584 0.040 0.000 1.056 66 A CA -0.821 51.244 52.037 0.046 0.000 0.693 66 A CB 0.896 19.921 19.000 0.041 0.000 1.278 66 A HN 0.106 nan 8.150 nan 0.000 0.408 67 I N 1.684 122.292 120.570 0.062 0.000 2.499 67 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 67 I C -0.780 175.364 176.117 0.045 0.000 1.048 67 I CA -1.033 60.303 61.300 0.059 0.000 1.062 67 I CB 2.196 40.263 38.000 0.112 0.000 1.238 67 I HN 0.358 nan 8.210 nan 0.000 0.426 68 V N 6.876 126.802 119.914 0.020 0.000 2.348 68 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 68 V C -0.180 175.918 176.094 0.006 0.000 1.037 68 V CA -0.482 61.821 62.300 0.004 0.000 0.872 68 V CB 1.349 33.167 31.823 -0.008 0.000 1.002 68 V HN 0.361 nan 8.190 nan 0.000 0.464 69 L N 7.181 128.403 121.223 -0.001 0.000 2.255 69 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 69 L C -0.444 176.408 176.870 -0.030 0.000 1.046 69 L CA 0.176 55.008 54.840 -0.012 0.000 0.816 69 L CB 0.939 42.984 42.059 -0.024 0.000 1.197 69 L HN 0.466 nan 8.230 nan 0.000 0.427 70 L N 3.666 124.871 121.223 -0.031 0.000 2.334 70 L HA 0.785 5.125 4.340 -0.000 0.000 0.275 70 L C 0.096 176.925 176.870 -0.068 0.000 1.036 70 L CA -0.017 54.797 54.840 -0.043 0.000 0.807 70 L CB 1.879 43.922 42.059 -0.028 0.000 1.231 70 L HN 0.613 nan 8.230 nan 0.000 0.438 71 S N 2.027 117.670 115.700 -0.095 0.000 2.542 71 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 71 S C -2.965 171.518 174.600 -0.196 0.000 1.148 71 S CA -1.009 57.101 58.200 -0.150 0.000 0.886 71 S CB 1.946 65.058 63.200 -0.147 0.000 1.109 71 S HN 0.292 nan 8.310 nan 0.000 0.458 72 P HA 0.255 nan 4.420 nan 0.000 0.274 72 P C -1.073 175.989 177.300 -0.395 0.000 1.246 72 P CA -0.262 62.617 63.100 -0.367 0.000 0.795 72 P CB 0.380 31.729 31.700 -0.585 0.000 1.006 73 E N 1.152 121.220 120.200 -0.221 0.000 2.044 73 E HA 0.172 4.522 4.350 -0.000 0.000 0.282 73 E C -1.100 175.503 176.600 0.004 0.000 1.031 73 E CA -0.401 55.928 56.400 -0.119 0.000 0.824 73 E CB -0.149 29.529 29.700 -0.037 0.000 1.076 73 E HN 0.386 nan 8.360 nan 0.000 0.395 74 Y N 3.981 124.217 120.300 -0.107 0.000 2.385 74 Y HA 0.162 4.712 4.550 -0.000 0.000 0.341 74 Y C -0.014 175.788 175.900 -0.164 0.000 0.965 74 Y CA -1.435 56.524 58.100 -0.235 0.000 1.180 74 Y CB 0.832 39.158 38.460 -0.225 0.000 1.139 74 Y HN 0.640 nan 8.280 nan 0.000 0.502 75 H N 1.247 120.409 119.070 0.153 0.000 2.677 75 H HA -0.186 4.370 4.556 -0.001 0.000 0.321 75 H C 0.597 175.959 175.328 0.057 0.000 1.171 75 H CA 0.506 56.600 56.048 0.077 0.000 1.139 75 H CB -1.794 28.003 29.762 0.059 0.000 1.515 75 H HN 0.838 nan 8.280 nan 0.000 0.423 76 S N -2.163 113.612 115.700 0.125 0.000 3.641 76 S HA -0.115 4.355 4.470 -0.000 0.000 0.346 76 S C 1.046 175.677 174.600 0.051 0.000 1.074 76 S CA 1.167 59.409 58.200 0.070 0.000 1.026 76 S CB -0.962 62.274 63.200 0.061 0.000 0.908 76 S HN 1.292 nan 8.310 nan 0.000 0.479 77 G N -0.017 108.812 108.800 0.048 0.000 2.623 77 G HA2 0.634 4.594 3.960 -0.000 0.000 0.290 77 G HA3 0.634 4.594 3.960 -0.000 0.000 0.290 77 G C -0.416 174.472 174.900 -0.020 0.000 1.437 77 G CA -0.502 44.609 45.100 0.019 0.000 0.798 77 G HN 0.533 nan 8.290 nan 0.000 0.488 78 M N 0.542 120.114 119.600 -0.046 0.000 2.207 78 M HA 0.515 4.995 4.480 -0.000 0.000 0.311 78 M C 0.815 177.066 176.300 -0.082 0.000 1.127 78 M CA -0.159 55.085 55.300 -0.094 0.000 1.181 78 M CB 0.559 33.109 32.600 -0.084 0.000 1.409 78 M HN 0.740 nan 8.290 nan 0.000 0.461 79 S N 1.195 116.796 115.700 -0.165 0.000 2.568 79 S HA 0.246 4.716 4.470 -0.000 0.000 0.282 79 S C 1.106 175.735 174.600 0.049 0.000 1.338 79 S CA -0.408 57.745 58.200 -0.078 0.000 1.045 79 S CB 0.702 63.797 63.200 -0.174 0.000 0.873 79 S HN 0.923 nan 8.310 nan 0.000 0.516 80 G N 1.524 110.407 108.800 0.138 0.000 2.432 80 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 80 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 80 G C 1.517 176.478 174.900 0.102 0.000 1.135 80 G CA 0.627 45.793 45.100 0.110 0.000 0.767 80 G HN 1.096 nan 8.290 nan 0.000 0.550 81 A N 0.612 123.502 122.820 0.117 0.000 1.865 81 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 81 A C 2.355 179.999 177.584 0.099 0.000 1.191 81 A CA 1.827 53.934 52.037 0.117 0.000 0.623 81 A CB -0.525 18.544 19.000 0.116 0.000 0.826 81 A HN 0.469 nan 8.150 nan 0.000 0.444 82 L N -0.563 120.691 121.223 0.052 0.000 2.027 82 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 82 L C 2.235 179.125 176.870 0.033 0.000 1.074 82 L CA 2.672 57.531 54.840 0.032 0.000 0.745 82 L CB -0.602 41.446 42.059 -0.019 0.000 0.898 82 L HN 0.306 nan 8.230 nan 0.000 0.433 83 K N 0.158 120.566 120.400 0.013 0.000 2.097 83 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 83 K C 2.025 178.627 176.600 0.003 0.000 1.049 83 K CA 1.774 58.055 56.287 -0.010 0.000 0.933 83 K CB -0.650 31.841 32.500 -0.015 0.000 0.717 83 K HN 0.495 nan 8.250 nan 0.000 0.442 84 N N -0.081 118.654 118.700 0.057 0.000 2.120 84 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 84 N C 1.466 177.090 175.510 0.191 0.000 1.024 84 N CA 1.698 54.803 53.050 0.092 0.000 0.852 84 N CB -0.369 38.216 38.487 0.163 0.000 1.003 84 N HN 0.248 nan 8.380 nan 0.000 0.424 85 A N 0.557 123.525 122.820 0.247 0.000 1.902 85 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 85 A C 2.266 180.019 177.584 0.283 0.000 1.181 85 A CA 1.194 53.436 52.037 0.341 0.000 0.623 85 A CB -0.900 18.227 19.000 0.211 0.000 0.818 85 A HN 0.383 nan 8.150 nan 0.000 0.443 86 L N -0.508 120.794 121.223 0.133 0.000 2.201 86 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 86 L C 1.641 178.502 176.870 -0.016 0.000 1.105 86 L CA 1.064 55.954 54.840 0.082 0.000 0.775 86 L CB -0.600 41.434 42.059 -0.041 0.000 0.913 86 L HN 0.263 nan 8.230 nan 0.000 0.440 87 D N -0.206 120.102 120.400 -0.154 0.000 2.264 87 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 87 D C 1.966 177.833 176.300 -0.720 0.000 0.966 87 D CA 1.173 54.864 54.000 -0.514 0.000 0.864 87 D CB -0.057 40.319 40.800 -0.707 0.000 0.933 87 D HN 0.265 nan 8.370 nan 0.000 0.499 88 F N 0.190 120.008 119.950 -0.221 0.000 2.456 88 F HA 0.076 4.601 4.527 -0.003 0.000 0.298 88 F C 1.327 177.135 175.800 0.013 0.000 1.104 88 F CA 0.293 58.282 58.000 -0.018 0.000 1.435 88 F CB 0.160 39.239 39.000 0.131 0.000 1.078 88 F HN -0.155 nan 8.300 nan 0.000 0.546 89 L N -1.319 120.013 121.223 0.182 0.000 2.492 89 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 89 L C 0.316 177.269 176.870 0.137 0.000 1.062 89 L CA -0.654 54.297 54.840 0.185 0.000 0.817 89 L CB 1.336 43.571 42.059 0.294 0.000 1.441 89 L HN -0.089 nan 8.230 nan 0.000 0.493 90 S N -2.425 113.382 115.700 0.177 0.000 2.757 90 S HA 0.149 4.619 4.470 -0.000 0.000 0.285 90 S C 0.396 175.118 174.600 0.204 0.000 1.196 90 S CA -0.016 58.272 58.200 0.146 0.000 0.856 90 S CB 0.936 64.189 63.200 0.088 0.000 1.212 90 S HN 0.633 nan 8.310 nan 0.000 0.516 91 S N -0.118 115.682 115.700 0.166 0.000 2.469 91 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 91 S C 1.486 176.139 174.600 0.089 0.000 0.998 91 S CA 1.656 59.965 58.200 0.181 0.000 0.957 91 S CB -0.767 62.578 63.200 0.242 0.000 0.764 91 S HN 0.783 nan 8.310 nan 0.000 0.514 92 E N 1.529 121.766 120.200 0.063 0.000 2.130 92 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 92 E C 1.883 178.473 176.600 -0.016 0.000 0.998 92 E CA 1.780 58.191 56.400 0.019 0.000 0.806 92 E CB -0.309 29.406 29.700 0.025 0.000 0.738 92 E HN 0.706 nan 8.360 nan 0.000 0.459 93 Q N -1.837 117.937 119.800 -0.043 0.000 2.396 93 Q HA 0.237 4.577 4.340 -0.000 0.000 0.220 93 Q C 1.135 176.967 176.000 -0.280 0.000 0.900 93 Q CA 0.556 56.237 55.803 -0.202 0.000 0.925 93 Q CB 0.147 28.677 28.738 -0.347 0.000 1.065 93 Q HN 0.297 nan 8.270 nan 0.000 0.535 94 F N 0.513 120.465 119.950 0.004 0.000 2.721 94 F HA 0.226 4.753 4.527 -0.001 0.000 0.301 94 F C 0.643 176.442 175.800 -0.002 0.000 1.096 94 F CA -0.417 57.587 58.000 0.007 0.000 1.308 94 F CB 0.606 39.607 39.000 0.002 0.000 1.086 94 F HN -0.205 nan 8.300 nan 0.000 0.587 95 K N 0.734 121.187 120.400 0.089 0.000 2.472 95 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 95 K C -0.347 176.201 176.600 -0.086 0.000 1.028 95 K CA 0.252 56.462 56.287 -0.129 0.000 1.045 95 K CB -0.041 32.261 32.500 -0.330 0.000 0.902 95 K HN 0.190 nan 8.250 nan 0.000 0.478 96 Y N -0.398 119.985 120.300 0.139 0.000 4.753 96 Y HA -0.286 4.264 4.550 0.000 0.000 0.232 96 Y C -0.045 175.918 175.900 0.104 0.000 1.029 96 Y CA 0.915 59.076 58.100 0.102 0.000 1.996 96 Y CB -2.096 36.392 38.460 0.047 0.000 1.602 96 Y HN 0.568 nan 8.280 nan 0.000 0.621 97 K N 2.682 123.226 120.400 0.240 0.000 2.349 97 K HA 0.347 4.667 4.320 -0.000 0.000 0.288 97 K C -2.714 174.020 176.600 0.223 0.000 1.058 97 K CA -1.897 54.513 56.287 0.204 0.000 0.953 97 K CB 0.673 33.305 32.500 0.220 0.000 0.997 97 K HN -0.128 nan 8.250 nan 0.000 0.477 98 P HA 0.036 nan 4.420 nan 0.000 0.271 98 P C -1.208 176.199 177.300 0.178 0.000 1.233 98 P CA -0.254 62.999 63.100 0.254 0.000 0.764 98 P CB 0.841 32.680 31.700 0.231 0.000 0.825 99 V N 3.257 123.257 119.914 0.143 0.000 2.638 99 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 99 V C -0.097 176.009 176.094 0.021 0.000 1.052 99 V CA -0.846 61.504 62.300 0.084 0.000 0.885 99 V CB 2.071 33.940 31.823 0.077 0.000 0.999 99 V HN 0.563 nan 8.190 nan 0.000 0.424 100 A N 5.263 128.086 122.820 0.005 0.000 2.350 100 A HA 0.944 5.264 4.320 -0.000 0.000 0.324 100 A C -1.030 176.533 177.584 -0.034 0.000 1.118 100 A CA -0.591 51.429 52.037 -0.029 0.000 0.783 100 A CB 1.111 20.091 19.000 -0.033 0.000 1.236 100 A HN 0.786 nan 8.150 nan 0.000 0.457 101 L N 2.120 123.314 121.223 -0.049 0.000 2.329 101 L HA 0.678 5.018 4.340 -0.000 0.000 0.279 101 L C -0.713 176.127 176.870 -0.051 0.000 1.014 101 L CA -0.503 54.305 54.840 -0.053 0.000 0.814 101 L CB 1.602 43.623 42.059 -0.063 0.000 1.257 101 L HN 0.705 nan 8.230 nan 0.000 0.424 102 L N 2.830 124.024 121.223 -0.049 0.000 2.436 102 L HA 0.847 5.187 4.340 -0.000 0.000 0.268 102 L C -1.007 175.829 176.870 -0.056 0.000 0.974 102 L CA -0.217 54.594 54.840 -0.049 0.000 0.826 102 L CB 1.924 43.962 42.059 -0.035 0.000 1.291 102 L HN 0.749 nan 8.230 nan 0.000 0.406 103 A N 4.396 127.181 122.820 -0.058 0.000 2.365 103 A HA 0.799 5.119 4.320 -0.000 0.000 0.318 103 A C -1.368 176.184 177.584 -0.054 0.000 1.091 103 A CA -0.515 51.482 52.037 -0.066 0.000 0.763 103 A CB 1.944 20.905 19.000 -0.065 0.000 1.248 103 A HN 0.410 nan 8.150 nan 0.000 0.442 104 V N 1.953 121.830 119.914 -0.063 0.000 2.357 104 V HA 0.648 4.768 4.120 -0.000 0.000 0.284 104 V C 0.545 176.620 176.094 -0.032 0.000 1.018 104 V CA -0.062 62.216 62.300 -0.037 0.000 0.841 104 V CB 0.765 32.565 31.823 -0.038 0.000 0.991 104 V HN 1.201 nan 8.190 nan 0.000 0.437 105 A N 3.503 126.322 122.820 -0.001 0.000 2.313 105 A HA 0.791 5.111 4.320 -0.000 0.000 0.323 105 A C 1.284 178.882 177.584 0.023 0.000 1.133 105 A CA 0.026 52.068 52.037 0.009 0.000 0.847 105 A CB 1.368 20.375 19.000 0.011 0.000 1.308 105 A HN 0.911 nan 8.150 nan 0.000 0.475 106 G N -1.102 107.715 108.800 0.027 0.000 2.813 106 G HA2 0.479 4.439 3.960 -0.000 0.000 0.209 106 G HA3 0.479 4.439 3.960 -0.000 0.000 0.209 106 G C 0.754 175.664 174.900 0.018 0.000 1.150 106 G CA 1.030 46.146 45.100 0.026 0.000 0.785 106 G HN 2.027 nan 8.290 nan 0.000 0.535 107 G N -2.607 106.204 108.800 0.019 0.000 2.357 107 G HA2 0.486 4.446 3.960 -0.000 0.000 0.289 107 G HA3 0.486 4.446 3.960 -0.000 0.000 0.289 107 G C 0.600 175.509 174.900 0.015 0.000 1.302 107 G CA 0.289 45.396 45.100 0.013 0.000 0.936 107 G HN 1.629 nan 8.290 nan 0.000 0.513 108 G N -0.079 108.727 108.800 0.010 0.000 2.634 108 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.309 108 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.309 108 G C 0.723 175.632 174.900 0.015 0.000 1.265 108 G CA 1.479 46.586 45.100 0.011 0.000 0.998 108 G HN 1.544 nan 8.290 nan 0.000 0.551 109 K N 1.890 122.298 120.400 0.013 0.000 2.500 109 K HA 0.451 4.771 4.320 -0.000 0.000 0.206 109 K C 1.195 177.802 176.600 0.011 0.000 1.034 109 K CA 0.709 57.003 56.287 0.012 0.000 1.179 109 K CB 0.237 32.742 32.500 0.008 0.000 0.884 109 K HN 0.797 nan 8.250 nan 0.000 0.493 110 G N -1.064 107.745 108.800 0.015 0.000 2.569 110 G HA2 0.412 4.372 3.960 -0.000 0.000 0.249 110 G HA3 0.412 4.372 3.960 -0.000 0.000 0.249 110 G C 0.860 175.763 174.900 0.006 0.000 1.216 110 G CA 0.139 45.246 45.100 0.013 0.000 0.845 110 G HN 0.312 nan 8.290 nan 0.000 0.568 111 G N 0.091 108.889 108.800 -0.004 0.000 2.376 111 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.208 111 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.208 111 G C 1.304 176.190 174.900 -0.023 0.000 1.032 111 G CA 0.423 45.513 45.100 -0.017 0.000 0.641 111 G HN 0.505 nan 8.290 nan 0.000 0.503 112 I N 2.179 122.739 120.570 -0.017 0.000 2.179 112 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 112 I C 2.521 178.624 176.117 -0.023 0.000 1.088 112 I CA 2.003 63.291 61.300 -0.021 0.000 1.357 112 I CB -1.338 36.653 38.000 -0.015 0.000 1.051 112 I HN 0.259 nan 8.210 nan 0.000 0.409 113 N N 1.427 120.118 118.700 -0.015 0.000 2.069 113 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 113 N C 1.945 177.440 175.510 -0.024 0.000 1.031 113 N CA 1.777 54.819 53.050 -0.014 0.000 0.852 113 N CB -0.371 38.117 38.487 0.001 0.000 1.018 113 N HN 0.382 nan 8.380 nan 0.000 0.423 114 A N 1.512 124.315 122.820 -0.029 0.000 1.902 114 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 114 A C 2.454 180.003 177.584 -0.057 0.000 1.181 114 A CA 0.923 52.931 52.037 -0.048 0.000 0.623 114 A CB -0.790 18.170 19.000 -0.066 0.000 0.818 114 A HN 0.205 nan 8.150 nan 0.000 0.443 115 L N -0.510 120.681 121.223 -0.053 0.000 1.989 115 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 115 L C 2.451 179.286 176.870 -0.059 0.000 1.071 115 L CA 1.996 56.802 54.840 -0.057 0.000 0.749 115 L CB -0.747 41.281 42.059 -0.051 0.000 0.890 115 L HN 0.537 nan 8.230 nan 0.000 0.431 116 N N -0.316 118.354 118.700 -0.050 0.000 2.120 116 N HA -0.240 4.500 4.740 -0.000 0.000 0.188 116 N C 1.669 177.144 175.510 -0.059 0.000 1.024 116 N CA 1.331 54.350 53.050 -0.051 0.000 0.852 116 N CB -0.213 38.250 38.487 -0.040 0.000 1.003 116 N HN 0.380 nan 8.380 nan 0.000 0.424 117 N N 0.996 119.663 118.700 -0.055 0.000 2.036 117 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 117 N C 1.856 177.317 175.510 -0.082 0.000 1.037 117 N CA 1.121 54.135 53.050 -0.060 0.000 0.855 117 N CB 0.018 38.476 38.487 -0.048 0.000 1.033 117 N HN 0.202 nan 8.380 nan 0.000 0.423 118 M N 0.306 119.854 119.600 -0.087 0.000 2.117 118 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 118 M C 2.471 178.698 176.300 -0.122 0.000 1.065 118 M CA 1.297 56.532 55.300 -0.108 0.000 1.114 118 M CB -0.232 32.308 32.600 -0.099 0.000 1.361 118 M HN 0.204 nan 8.290 nan 0.000 0.408 119 R N -0.294 120.146 120.500 -0.100 0.000 2.073 119 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 119 R C 1.961 178.195 176.300 -0.110 0.000 1.134 119 R CA 2.067 58.108 56.100 -0.099 0.000 0.952 119 R CB -0.330 29.922 30.300 -0.079 0.000 0.850 119 R HN 0.265 nan 8.270 nan 0.000 0.433 120 T N 0.401 114.894 114.554 -0.101 0.000 2.684 120 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 120 T C 1.798 176.414 174.700 -0.139 0.000 1.036 120 T CA 1.591 63.627 62.100 -0.107 0.000 1.148 120 T CB -0.162 68.654 68.868 -0.086 0.000 0.863 120 T HN 0.055 nan 8.240 nan 0.000 0.436 121 V N 1.329 121.154 119.914 -0.149 0.000 2.427 121 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 121 V C 2.554 178.499 176.094 -0.248 0.000 1.051 121 V CA 1.185 63.374 62.300 -0.185 0.000 1.048 121 V CB -0.513 31.205 31.823 -0.175 0.000 0.666 121 V HN 0.409 nan 8.190 nan 0.000 0.456 122 M N -0.539 118.910 119.600 -0.252 0.000 2.159 122 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 122 M C 2.274 178.439 176.300 -0.225 0.000 1.063 122 M CA 1.601 56.723 55.300 -0.297 0.000 1.110 122 M CB -1.150 31.312 32.600 -0.230 0.000 1.374 122 M HN 0.271 nan 8.290 nan 0.000 0.411 123 R N -0.797 119.590 120.500 -0.188 0.000 2.115 123 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 123 R C 2.213 178.310 176.300 -0.339 0.000 1.100 123 R CA 1.167 57.151 56.100 -0.192 0.000 0.980 123 R CB -0.620 29.595 30.300 -0.141 0.000 0.875 123 R HN 0.472 nan 8.270 nan 0.000 0.445 124 G N 0.730 109.343 108.800 -0.312 0.000 2.432 124 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 124 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 124 G C 1.238 175.871 174.900 -0.445 0.000 1.135 124 G CA 1.088 45.970 45.100 -0.364 0.000 0.767 124 G HN 0.326 nan 8.290 nan 0.000 0.550 125 V N -4.352 115.374 119.914 -0.314 0.000 3.342 125 V HA 0.424 4.544 4.120 -0.000 0.000 0.322 125 V C 0.676 176.785 176.094 0.025 0.000 1.370 125 V CA -0.982 61.245 62.300 -0.122 0.000 1.170 125 V CB -1.621 30.180 31.823 -0.037 0.000 1.101 125 V HN 0.438 nan 8.190 nan 0.000 0.442 126 Y N -0.785 119.482 120.300 -0.054 0.000 3.689 126 Y HA -0.166 4.384 4.550 -0.000 0.000 0.221 126 Y C 1.016 176.897 175.900 -0.030 0.000 1.247 126 Y CA 0.277 58.338 58.100 -0.064 0.000 1.671 126 Y CB -1.893 36.481 38.460 -0.143 0.000 1.521 126 Y HN 0.670 nan 8.280 nan 0.000 0.632 127 A N 0.173 123.044 122.820 0.085 0.000 2.302 127 A HA 0.636 4.956 4.320 -0.000 0.000 0.285 127 A C 0.289 177.955 177.584 0.136 0.000 1.105 127 A CA -0.655 51.461 52.037 0.132 0.000 0.816 127 A CB 0.415 19.465 19.000 0.084 0.000 1.067 127 A HN 0.304 nan 8.150 nan 0.000 0.489 128 N N 1.095 119.918 118.700 0.204 0.000 2.521 128 N HA 0.344 5.084 4.740 -0.000 0.000 0.236 128 N C -0.845 174.747 175.510 0.135 0.000 1.067 128 N CA -0.031 53.157 53.050 0.231 0.000 0.939 128 N CB 0.961 39.703 38.487 0.426 0.000 1.201 128 N HN 0.311 nan 8.380 nan 0.000 0.511 129 V N 4.363 124.293 119.914 0.027 0.000 2.385 129 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 129 V C 1.156 177.164 176.094 -0.144 0.000 1.043 129 V CA -1.003 61.270 62.300 -0.045 0.000 0.906 129 V CB -0.052 31.736 31.823 -0.059 0.000 0.995 129 V HN 0.456 nan 8.190 nan 0.000 0.467 130 I N 3.666 124.111 120.570 -0.208 0.000 2.892 130 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 130 I C -1.379 174.610 176.117 -0.213 0.000 1.205 130 I CA -1.170 59.925 61.300 -0.341 0.000 1.409 130 I CB 0.121 37.931 38.000 -0.316 0.000 1.367 130 I HN 0.330 nan 8.210 nan 0.000 0.597 131 P HA -0.178 nan 4.420 nan 0.000 0.215 131 P C 0.037 177.274 177.300 -0.105 0.000 1.157 131 P CA 1.381 64.400 63.100 -0.135 0.000 0.868 131 P CB 0.013 31.639 31.700 -0.124 0.000 0.788 132 K N 1.314 121.651 120.400 -0.105 0.000 2.419 132 K HA -0.002 4.318 4.320 -0.000 0.000 0.282 132 K C 0.167 176.722 176.600 -0.074 0.000 1.056 132 K CA 0.101 56.341 56.287 -0.079 0.000 1.035 132 K CB -0.184 32.273 32.500 -0.071 0.000 0.921 132 K HN 0.180 nan 8.250 nan 0.000 0.472 133 Q N 3.509 123.271 119.800 -0.065 0.000 2.413 133 Q HA 0.574 4.914 4.340 -0.000 0.000 0.276 133 Q C -1.608 174.357 176.000 -0.058 0.000 1.099 133 Q CA -1.324 54.443 55.803 -0.061 0.000 0.814 133 Q CB 1.710 30.412 28.738 -0.060 0.000 1.379 133 Q HN 0.435 nan 8.270 nan 0.000 0.436 134 L N 1.423 122.611 121.223 -0.059 0.000 2.408 134 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 134 L C -1.625 175.204 176.870 -0.068 0.000 0.986 134 L CA -0.739 54.060 54.840 -0.068 0.000 0.820 134 L CB 2.483 44.498 42.059 -0.073 0.000 1.303 134 L HN 0.671 nan 8.230 nan 0.000 0.411 135 V N 5.806 125.676 119.914 -0.073 0.000 2.398 135 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 135 V C -0.132 175.914 176.094 -0.080 0.000 1.026 135 V CA -0.555 61.711 62.300 -0.056 0.000 0.868 135 V CB 1.543 33.350 31.823 -0.027 0.000 0.982 135 V HN 0.568 nan 8.190 nan 0.000 0.443 136 L N 6.170 127.367 121.223 -0.043 0.000 2.307 136 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 136 L C -0.398 176.558 176.870 0.143 0.000 1.023 136 L CA -0.387 54.457 54.840 0.006 0.000 0.810 136 L CB 1.573 43.624 42.059 -0.014 0.000 1.231 136 L HN 0.424 nan 8.230 nan 0.000 0.423 137 L N 3.350 124.805 121.223 0.387 0.000 2.335 137 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 137 L C -1.532 175.380 176.870 0.070 0.000 1.016 137 L CA -1.724 53.216 54.840 0.167 0.000 0.805 137 L CB 1.195 43.310 42.059 0.095 0.000 1.311 137 L HN 0.298 nan 8.230 nan 0.000 0.456 138 P HA -0.165 nan 4.420 nan 0.000 0.218 138 P C 1.551 178.809 177.300 -0.069 0.000 1.146 138 P CA 0.792 63.881 63.100 -0.019 0.000 0.813 138 P CB 0.264 31.953 31.700 -0.019 0.000 0.778 139 V N -0.976 118.839 119.914 -0.166 0.000 2.913 139 V HA -0.201 3.919 4.120 -0.000 0.000 0.260 139 V C 1.400 177.320 176.094 -0.290 0.000 1.098 139 V CA 1.898 64.046 62.300 -0.253 0.000 1.121 139 V CB -1.148 30.466 31.823 -0.348 0.000 0.714 139 V HN 0.241 nan 8.190 nan 0.000 0.487 140 H N -0.984 118.065 119.070 -0.035 0.000 2.551 140 H HA 0.354 4.910 4.556 -0.000 0.000 0.271 140 H C 0.026 175.313 175.328 -0.069 0.000 0.984 140 H CA -0.237 55.780 56.048 -0.052 0.000 1.164 140 H CB 0.422 30.154 29.762 -0.050 0.000 1.437 140 H HN 0.252 nan 8.280 nan 0.000 0.550 141 I N 0.998 121.582 120.570 0.024 0.000 2.474 141 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 141 I C -0.465 175.641 176.117 -0.018 0.000 1.005 141 I CA -0.804 60.494 61.300 -0.003 0.000 1.113 141 I CB 1.882 39.886 38.000 0.007 0.000 1.289 141 I HN 0.073 nan 8.210 nan 0.000 0.436 142 D N 5.876 126.261 120.400 -0.024 0.000 2.477 142 D HA 0.256 4.896 4.640 -0.000 0.000 0.239 142 D C 0.813 177.111 176.300 -0.004 0.000 1.102 142 D CA -0.363 53.626 54.000 -0.017 0.000 0.901 142 D CB 1.351 42.137 40.800 -0.024 0.000 1.026 142 D HN 0.209 nan 8.370 nan 0.000 0.515 143 V N 3.365 123.282 119.914 0.005 0.000 2.358 143 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 143 V C 2.343 178.448 176.094 0.019 0.000 1.047 143 V CA 1.597 63.907 62.300 0.018 0.000 1.035 143 V CB -0.349 31.489 31.823 0.026 0.000 0.658 143 V HN 0.599 nan 8.190 nan 0.000 0.452 144 E N 0.327 120.535 120.200 0.013 0.000 2.118 144 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 144 E C 1.553 178.161 176.600 0.013 0.000 0.992 144 E CA 1.372 57.780 56.400 0.013 0.000 0.804 144 E CB -0.013 29.692 29.700 0.008 0.000 0.741 144 E HN 0.566 nan 8.360 nan 0.000 0.458 145 N N -0.322 118.384 118.700 0.010 0.000 2.280 145 N HA 0.098 4.838 4.740 -0.000 0.000 0.192 145 N C -0.233 175.287 175.510 0.017 0.000 1.109 145 N CA 0.784 53.841 53.050 0.011 0.000 0.855 145 N CB 1.022 39.513 38.487 0.006 0.000 0.974 145 N HN 0.189 nan 8.380 nan 0.000 0.482 146 A N 0.133 122.965 122.820 0.020 0.000 2.610 146 A HA -0.168 4.152 4.320 -0.000 0.000 0.299 146 A C 0.447 178.051 177.584 0.033 0.000 1.487 146 A CA 1.479 53.533 52.037 0.028 0.000 0.743 146 A CB -2.033 16.987 19.000 0.034 0.000 1.070 146 A HN 0.323 nan 8.150 nan 0.000 0.439 147 T N -2.194 112.367 114.554 0.012 0.000 2.693 147 T HA 0.616 4.966 4.350 -0.000 0.000 0.304 147 T C -0.025 174.621 174.700 -0.091 0.000 1.471 147 T CA 0.328 62.424 62.100 -0.007 0.000 0.993 147 T CB 1.132 70.007 68.868 0.012 0.000 1.554 147 T HN 1.838 nan 8.240 nan 0.000 0.496 148 V N 0.868 120.629 119.914 -0.255 0.000 2.997 148 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 148 V C 0.609 176.573 176.094 -0.217 0.000 1.066 148 V CA -0.433 61.694 62.300 -0.289 0.000 1.039 148 V CB 0.570 32.075 31.823 -0.530 0.000 1.081 148 V HN 1.178 nan 8.190 nan 0.000 0.467 149 A N 1.404 124.152 122.820 -0.119 0.000 2.313 149 A HA 0.460 4.780 4.320 -0.000 0.000 0.261 149 A C 1.072 178.616 177.584 -0.066 0.000 1.090 149 A CA -0.319 51.679 52.037 -0.065 0.000 0.807 149 A CB 0.172 19.160 19.000 -0.019 0.000 1.055 149 A HN 0.960 nan 8.150 nan 0.000 0.492 150 E N 1.017 121.197 120.200 -0.033 0.000 2.204 150 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 150 E C 1.370 177.974 176.600 0.008 0.000 0.989 150 E CA 1.450 57.842 56.400 -0.014 0.000 0.824 150 E CB -0.304 29.396 29.700 -0.001 0.000 0.756 150 E HN 0.833 nan 8.360 nan 0.000 0.477 151 N N 0.791 119.508 118.700 0.029 0.000 2.520 151 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 151 N C 1.423 176.979 175.510 0.077 0.000 1.068 151 N CA 0.657 53.745 53.050 0.063 0.000 0.911 151 N CB -0.127 38.412 38.487 0.087 0.000 0.961 151 N HN 0.163 nan 8.380 nan 0.000 0.446 152 I N -0.842 119.753 120.570 0.043 0.000 4.227 152 I HA 0.186 4.356 4.170 -0.000 0.000 0.334 152 I C 1.457 177.552 176.117 -0.035 0.000 1.341 152 I CA -0.063 61.215 61.300 -0.037 0.000 1.123 152 I CB 0.206 38.141 38.000 -0.109 0.000 1.097 152 I HN -0.100 nan 8.210 nan 0.000 0.399 153 K N 0.465 120.857 120.400 -0.014 0.000 2.103 153 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 153 K C 1.675 178.333 176.600 0.098 0.000 1.048 153 K CA 1.167 57.486 56.287 0.053 0.000 0.930 153 K CB -0.032 32.511 32.500 0.071 0.000 0.716 153 K HN 0.267 nan 8.250 nan 0.000 0.444 154 E N 0.631 120.866 120.200 0.058 0.000 2.077 154 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 154 E C 2.166 178.792 176.600 0.043 0.000 0.989 154 E CA 0.982 57.416 56.400 0.056 0.000 0.800 154 E CB -0.106 29.616 29.700 0.036 0.000 0.746 154 E HN 0.132 nan 8.360 nan 0.000 0.452 155 S N 0.886 116.594 115.700 0.013 0.000 2.370 155 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 155 S C 2.125 176.728 174.600 0.006 0.000 1.033 155 S CA 0.828 59.020 58.200 -0.013 0.000 1.011 155 S CB -0.195 62.966 63.200 -0.064 0.000 0.852 155 S HN 0.221 nan 8.310 nan 0.000 0.457 156 I N 1.173 121.769 120.570 0.043 0.000 2.252 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 156 I C 2.531 178.705 176.117 0.095 0.000 1.102 156 I CA 1.143 62.497 61.300 0.089 0.000 1.385 156 I CB -0.285 37.838 38.000 0.203 0.000 1.064 156 I HN 0.253 nan 8.210 nan 0.000 0.414 157 K N 1.270 121.761 120.400 0.152 0.000 2.032 157 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 157 K C 1.961 178.576 176.600 0.025 0.000 1.048 157 K CA 1.671 58.048 56.287 0.149 0.000 0.927 157 K CB -0.020 32.596 32.500 0.194 0.000 0.712 157 K HN 0.318 nan 8.250 nan 0.000 0.441 158 E N 0.791 121.004 120.200 0.023 0.000 2.085 158 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 158 E C 2.014 178.594 176.600 -0.033 0.000 0.994 158 E CA 0.902 57.300 56.400 -0.004 0.000 0.801 158 E CB -0.132 29.566 29.700 -0.003 0.000 0.743 158 E HN 0.293 nan 8.360 nan 0.000 0.453 159 L N 1.156 122.355 121.223 -0.039 0.000 1.994 159 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 159 L C 2.345 179.159 176.870 -0.093 0.000 1.071 159 L CA 1.566 56.371 54.840 -0.058 0.000 0.745 159 L CB -0.638 41.393 42.059 -0.047 0.000 0.892 159 L HN 0.039 nan 8.230 nan 0.000 0.431 160 V N 0.436 120.255 119.914 -0.159 0.000 2.343 160 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 160 V C 2.554 178.527 176.094 -0.202 0.000 1.051 160 V CA 1.790 63.925 62.300 -0.275 0.000 1.036 160 V CB -0.537 30.875 31.823 -0.684 0.000 0.654 160 V HN 0.469 nan 8.190 nan 0.000 0.451 161 E N -0.067 120.044 120.200 -0.148 0.000 2.077 161 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 161 E C 2.276 178.859 176.600 -0.029 0.000 0.989 161 E CA 1.444 57.801 56.400 -0.071 0.000 0.800 161 E CB -0.139 29.544 29.700 -0.027 0.000 0.746 161 E HN 0.720 nan 8.360 nan 0.000 0.452 162 E N 0.876 121.059 120.200 -0.028 0.000 2.110 162 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 162 E C 2.151 178.770 176.600 0.030 0.000 0.988 162 E CA 0.554 56.951 56.400 -0.004 0.000 0.804 162 E CB 0.039 29.718 29.700 -0.035 0.000 0.745 162 E HN 0.170 nan 8.360 nan 0.000 0.458 163 L N 1.076 122.300 121.223 0.001 0.000 2.005 163 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 163 L C 2.509 179.427 176.870 0.079 0.000 1.072 163 L CA 2.392 57.257 54.840 0.041 0.000 0.744 163 L CB -1.056 40.995 42.059 -0.012 0.000 0.895 163 L HN 0.298 nan 8.230 nan 0.000 0.433 164 S N -0.718 114.991 115.700 0.015 0.000 2.423 164 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 164 S C 1.876 176.497 174.600 0.035 0.000 1.014 164 S CA 1.227 59.436 58.200 0.014 0.000 0.965 164 S CB -0.457 62.730 63.200 -0.022 0.000 0.785 164 S HN 0.379 nan 8.310 nan 0.000 0.495 165 M N 0.866 120.498 119.600 0.054 0.000 2.254 165 M HA 0.290 4.770 4.480 -0.000 0.000 0.265 165 M C 1.628 177.988 176.300 0.101 0.000 1.066 165 M CA 1.020 56.357 55.300 0.062 0.000 1.123 165 M CB -0.711 31.926 32.600 0.062 0.000 1.388 165 M HN 0.440 nan 8.290 nan 0.000 0.425 166 F N -0.388 119.553 119.950 -0.014 0.000 2.367 166 F HA 0.100 4.626 4.527 -0.000 0.000 0.298 166 F C 1.965 177.763 175.800 -0.002 0.000 1.094 166 F CA 0.880 58.876 58.000 -0.007 0.000 1.409 166 F CB -0.081 38.916 39.000 -0.005 0.000 1.064 166 F HN 0.130 nan 8.300 nan 0.000 0.528 167 A N 0.401 123.231 122.820 0.016 0.000 1.930 167 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 167 A C 2.204 179.723 177.584 -0.107 0.000 1.175 167 A CA 1.521 53.525 52.037 -0.055 0.000 0.627 167 A CB -0.471 18.536 19.000 0.013 0.000 0.815 167 A HN 0.391 nan 8.150 nan 0.000 0.443 168 K N -0.029 120.325 120.400 -0.077 0.000 2.031 168 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 168 K C 1.383 177.911 176.600 -0.120 0.000 1.049 168 K CA 0.633 56.875 56.287 -0.075 0.000 0.939 168 K CB -0.398 32.078 32.500 -0.039 0.000 0.717 168 K HN 0.472 nan 8.250 nan 0.000 0.438 169 A N 0.000 122.727 122.820 -0.156 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 169 A CB 0.000 18.909 19.000 -0.152 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486