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 3i2b_1_A DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.290 176.300 -0.017 0.000 0.893 8 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 8 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 9 R N 0.351 120.840 120.500 -0.019 0.000 2.543 9 R HA 0.395 4.736 4.340 0.001 0.000 0.268 9 R C -0.213 176.072 176.300 -0.025 0.000 1.067 9 R CA -0.778 55.310 56.100 -0.019 0.000 1.142 9 R CB 0.332 30.621 30.300 -0.019 0.000 1.110 9 R HN 0.545 nan 8.270 nan 0.000 0.549 10 C N 1.970 121.257 119.300 -0.023 0.000 2.644 10 C HA 0.186 4.647 4.460 0.001 0.000 0.417 10 C C 0.477 175.446 174.990 -0.035 0.000 1.304 10 C CA -0.405 58.597 59.018 -0.026 0.000 2.035 10 C CB 0.108 27.837 27.740 -0.019 0.000 2.673 10 C HN 0.411 nan 8.230 nan 0.000 0.602 11 Q N 1.365 121.136 119.800 -0.048 0.000 2.266 11 Q HA 0.752 5.093 4.340 0.001 0.000 0.261 11 Q C -0.371 175.595 176.000 -0.056 0.000 0.985 11 Q CA -0.177 55.586 55.803 -0.067 0.000 0.873 11 Q CB 2.170 30.844 28.738 -0.106 0.000 1.306 11 Q HN 0.883 nan 8.270 nan 0.000 0.447 12 A N 1.820 124.612 122.820 -0.047 0.000 2.587 12 A HA 0.551 4.872 4.320 0.001 0.000 0.293 12 A C -1.391 176.188 177.584 -0.010 0.000 1.087 12 A CA -0.717 51.303 52.037 -0.028 0.000 0.692 12 A CB 1.708 20.701 19.000 -0.011 0.000 1.291 12 A HN 0.665 nan 8.150 nan 0.000 0.407 13 Q N 0.193 119.987 119.800 -0.011 0.000 2.293 13 Q HA 0.628 4.969 4.340 0.001 0.000 0.261 13 Q C -1.175 174.846 176.000 0.034 0.000 0.960 13 Q CA -0.653 55.154 55.803 0.008 0.000 0.882 13 Q CB 2.407 31.124 28.738 -0.035 0.000 1.275 13 Q HN 0.476 nan 8.270 nan 0.000 0.445 14 V N 1.651 121.597 119.914 0.053 0.000 2.656 14 V HA 0.539 4.660 4.120 0.001 0.000 0.307 14 V C -0.598 175.536 176.094 0.067 0.000 1.051 14 V CA -0.550 61.781 62.300 0.053 0.000 0.893 14 V CB 2.159 34.011 31.823 0.047 0.000 0.999 14 V HN 0.745 nan 8.190 nan 0.000 0.426 15 S N 3.416 119.156 115.700 0.067 0.000 2.568 15 S HA 0.783 5.254 4.470 0.001 0.000 0.293 15 S C -0.684 173.958 174.600 0.070 0.000 1.089 15 S CA -0.780 57.467 58.200 0.078 0.000 0.945 15 S CB 2.175 65.430 63.200 0.092 0.000 1.077 15 S HN 0.756 nan 8.310 nan 0.000 0.485 16 R N 1.277 121.823 120.500 0.076 0.000 2.575 16 R HA 0.532 4.872 4.340 0.001 0.000 0.293 16 R C -1.079 175.271 176.300 0.083 0.000 0.983 16 R CA -0.687 55.456 56.100 0.070 0.000 0.887 16 R CB 1.314 31.652 30.300 0.064 0.000 1.184 16 R HN 0.640 nan 8.270 nan 0.000 0.445 17 R N 5.843 126.388 120.500 0.074 0.000 2.393 17 R HA 0.499 4.840 4.340 0.001 0.000 0.310 17 R C -0.533 175.812 176.300 0.075 0.000 0.968 17 R CA -0.545 55.603 56.100 0.079 0.000 0.867 17 R CB 0.788 31.119 30.300 0.051 0.000 1.124 17 R HN 0.701 nan 8.270 nan 0.000 0.450 18 I N -0.256 120.376 120.570 0.103 0.000 3.145 18 I HA 0.652 4.822 4.170 0.001 0.000 0.313 18 I C -0.892 175.303 176.117 0.130 0.000 1.122 18 I CA -1.031 60.336 61.300 0.112 0.000 0.987 18 I CB 2.553 40.635 38.000 0.137 0.000 1.236 18 I HN 0.608 nan 8.210 nan 0.000 0.453 19 S N 1.574 117.351 115.700 0.128 0.000 2.599 19 S HA 0.870 5.340 4.470 0.001 0.000 0.294 19 S C -0.811 173.931 174.600 0.235 0.000 1.094 19 S CA -0.661 57.611 58.200 0.120 0.000 0.931 19 S CB 1.877 65.087 63.200 0.017 0.000 1.093 19 S HN 0.815 nan 8.310 nan 0.000 0.488 20 F N -1.538 118.472 119.950 0.100 0.000 2.613 20 F HA 0.852 5.379 4.527 0.001 0.000 0.310 20 F C -0.925 174.919 175.800 0.074 0.000 1.085 20 F CA -0.939 57.108 58.000 0.078 0.000 0.945 20 F CB 1.307 40.347 39.000 0.066 0.000 1.298 20 F HN 0.478 nan 8.300 nan 0.000 0.455 21 S N 1.646 117.416 115.700 0.117 0.000 2.462 21 S HA 0.900 5.371 4.470 0.001 0.000 0.294 21 S C -0.565 174.086 174.600 0.085 0.000 1.144 21 S CA -0.335 57.830 58.200 -0.058 0.000 1.088 21 S CB 1.207 64.180 63.200 -0.380 0.000 1.009 21 S HN 1.054 nan 8.310 nan 0.000 0.484 22 A N 2.253 125.163 122.820 0.149 0.000 2.606 22 A HA 0.832 5.153 4.320 0.001 0.000 0.293 22 A C -0.420 177.207 177.584 0.072 0.000 1.082 22 A CA -0.860 51.275 52.037 0.162 0.000 0.685 22 A CB 1.312 20.487 19.000 0.292 0.000 1.284 22 A HN 0.824 nan 8.150 nan 0.000 0.408 23 S N 0.156 115.870 115.700 0.024 0.000 2.638 23 S HA 0.932 5.403 4.470 0.001 0.000 0.298 23 S C -0.385 174.238 174.600 0.039 0.000 1.111 23 S CA -0.025 58.161 58.200 -0.024 0.000 1.027 23 S CB 1.024 64.200 63.200 -0.040 0.000 1.064 23 S HN 1.763 nan 8.310 nan 0.000 0.525 24 H N -0.822 118.097 119.070 -0.252 0.000 2.932 24 H HA 0.717 5.274 4.556 0.001 0.000 0.307 24 H C -1.173 174.010 175.328 -0.242 0.000 1.391 24 H CA -1.337 54.586 56.048 -0.209 0.000 1.130 24 H CB 1.344 31.003 29.762 -0.172 0.000 1.836 24 H HN 0.831 nan 8.280 nan 0.000 0.522 25 R N 1.697 122.041 120.500 -0.260 0.000 2.564 25 R HA 0.389 4.730 4.340 0.001 0.000 0.284 25 R C -1.638 174.533 176.300 -0.215 0.000 1.031 25 R CA -0.842 55.110 56.100 -0.246 0.000 0.904 25 R CB 1.854 32.091 30.300 -0.106 0.000 1.199 25 R HN 0.668 nan 8.270 nan 0.000 0.443 26 L N 6.349 127.377 121.223 -0.324 0.000 2.260 26 L HA 0.426 4.766 4.340 0.001 0.000 0.289 26 L C -0.885 175.729 176.870 -0.427 0.000 1.057 26 L CA -0.539 53.949 54.840 -0.586 0.000 0.811 26 L CB 0.369 41.821 42.059 -1.012 0.000 1.184 26 L HN 0.709 nan 8.230 nan 0.000 0.429 27 Y N 1.293 121.330 120.300 -0.438 0.000 2.604 27 Y HA 0.544 5.095 4.550 0.001 0.000 0.331 27 Y C -1.086 174.823 175.900 0.016 0.000 1.158 27 Y CA -0.966 57.071 58.100 -0.104 0.000 1.056 27 Y CB 1.583 40.024 38.460 -0.031 0.000 1.330 27 Y HN 0.317 nan 8.280 nan 0.000 0.457 28 S N 1.178 116.867 115.700 -0.018 0.000 2.549 28 S HA 0.575 5.046 4.470 0.001 0.000 0.297 28 S C 0.775 175.317 174.600 -0.095 0.000 1.115 28 S CA 0.063 58.182 58.200 -0.136 0.000 1.059 28 S CB 1.480 64.714 63.200 0.055 0.000 1.046 28 S HN 1.131 nan 8.310 nan 0.000 0.506 29 K N 2.138 122.452 120.400 -0.142 0.000 2.211 29 K HA 0.087 4.408 4.320 0.001 0.000 0.203 29 K C 2.005 178.614 176.600 0.015 0.000 1.050 29 K CA 2.062 58.334 56.287 -0.024 0.000 0.945 29 K CB -1.728 30.747 32.500 -0.043 0.000 0.732 29 K HN 1.027 nan 8.250 nan 0.000 0.451 30 F N 0.125 120.076 119.950 0.003 0.000 2.512 30 F HA 0.500 5.027 4.527 0.001 0.000 0.296 30 F C 0.982 176.798 175.800 0.026 0.000 1.110 30 F CA 0.090 58.097 58.000 0.012 0.000 1.446 30 F CB -0.145 38.856 39.000 0.001 0.000 1.092 30 F HN 0.124 nan 8.300 nan 0.000 0.554 31 L N 0.015 121.266 121.223 0.046 0.000 2.332 31 L HA 0.577 4.918 4.340 0.001 0.000 0.269 31 L C 0.783 177.695 176.870 0.070 0.000 1.016 31 L CA -1.442 53.429 54.840 0.051 0.000 0.809 31 L CB 1.654 43.747 42.059 0.056 0.000 1.280 31 L HN 0.286 nan 8.230 nan 0.000 0.447 32 S N -1.288 114.445 115.700 0.055 0.000 2.686 32 S HA 0.299 4.770 4.470 0.001 0.000 0.270 32 S C 0.455 175.097 174.600 0.069 0.000 1.194 32 S CA -0.618 57.615 58.200 0.056 0.000 0.990 32 S CB 0.762 63.982 63.200 0.034 0.000 1.029 32 S HN 0.565 nan 8.310 nan 0.000 0.560 33 D N 1.187 121.622 120.400 0.058 0.000 2.117 33 D HA -0.021 4.619 4.640 0.001 0.000 0.197 33 D C 2.408 178.737 176.300 0.049 0.000 0.987 33 D CA 1.873 55.907 54.000 0.058 0.000 0.829 33 D CB -0.965 39.857 40.800 0.037 0.000 0.961 33 D HN 0.858 nan 8.370 nan 0.000 0.460 34 E N 1.526 121.746 120.200 0.033 0.000 2.085 34 E HA -0.236 4.115 4.350 0.001 0.000 0.194 34 E C 1.908 178.519 176.600 0.018 0.000 0.994 34 E CA 1.558 57.971 56.400 0.021 0.000 0.801 34 E CB -0.903 28.804 29.700 0.012 0.000 0.743 34 E HN 0.526 nan 8.360 nan 0.000 0.453 35 E N 0.201 120.412 120.200 0.019 0.000 2.107 35 E HA -0.071 4.280 4.350 0.001 0.000 0.191 35 E C 2.225 178.825 176.600 -0.001 0.000 0.982 35 E CA 0.741 57.140 56.400 -0.002 0.000 0.809 35 E CB 0.004 29.702 29.700 -0.003 0.000 0.756 35 E HN 0.419 nan 8.360 nan 0.000 0.459 36 N N 0.856 119.600 118.700 0.074 0.000 2.188 36 N HA -0.124 4.617 4.740 0.001 0.000 0.184 36 N C 1.911 177.520 175.510 0.165 0.000 1.018 36 N CA 0.641 53.801 53.050 0.183 0.000 0.858 36 N CB -0.023 38.639 38.487 0.292 0.000 0.989 36 N HN 0.092 nan 8.380 nan 0.000 0.426 37 L N 2.118 123.399 121.223 0.097 0.000 2.027 37 L HA -0.134 4.207 4.340 0.001 0.000 0.206 37 L C 2.486 179.374 176.870 0.030 0.000 1.074 37 L CA 1.663 56.546 54.840 0.071 0.000 0.745 37 L CB -0.804 41.281 42.059 0.044 0.000 0.898 37 L HN -0.115 nan 8.230 nan 0.000 0.433 38 K N -0.712 119.684 120.400 -0.007 0.000 2.057 38 K HA -0.152 4.168 4.320 0.001 0.000 0.207 38 K C 2.142 178.692 176.600 -0.083 0.000 1.049 38 K CA 1.663 57.928 56.287 -0.037 0.000 0.931 38 K CB -0.868 31.607 32.500 -0.042 0.000 0.714 38 K HN 0.443 nan 8.250 nan 0.000 0.440 39 L N -0.870 120.252 121.223 -0.169 0.000 2.095 39 L HA 0.324 4.665 4.340 0.001 0.000 0.204 39 L C 1.840 178.499 176.870 -0.352 0.000 1.080 39 L CA 1.870 56.496 54.840 -0.357 0.000 0.759 39 L CB -0.357 41.313 42.059 -0.648 0.000 0.914 39 L HN 0.302 nan 8.230 nan 0.000 0.439 40 F N -0.464 119.494 119.950 0.013 0.000 2.731 40 F HA 0.468 4.996 4.527 0.001 0.000 0.298 40 F C 1.862 177.658 175.800 -0.007 0.000 1.106 40 F CA 0.124 58.131 58.000 0.012 0.000 1.329 40 F CB -0.812 38.204 39.000 0.028 0.000 1.100 40 F HN 0.199 nan 8.300 nan 0.000 0.592 41 G N 1.491 110.370 108.800 0.132 0.000 2.651 41 G HA2 -0.498 3.462 3.960 0.001 0.000 0.315 41 G HA3 -0.498 3.462 3.960 0.001 0.000 0.315 41 G C 1.443 176.370 174.900 0.044 0.000 1.258 41 G CA 1.793 46.930 45.100 0.063 0.000 1.002 41 G HN 0.362 nan 8.290 nan 0.000 0.551 42 K N -1.121 119.277 120.400 -0.004 0.000 2.209 42 K HA -0.001 4.320 4.320 0.001 0.000 0.204 42 K C 2.431 178.956 176.600 -0.125 0.000 1.048 42 K CA 2.177 58.429 56.287 -0.058 0.000 0.940 42 K CB -1.410 31.044 32.500 -0.077 0.000 0.729 42 K HN 1.037 nan 8.250 nan 0.000 0.451 43 C N 2.078 121.305 119.300 -0.123 0.000 2.422 43 C HA 0.062 4.522 4.460 0.001 0.000 0.286 43 C C 2.419 177.385 174.990 -0.041 0.000 1.412 43 C CA 0.963 59.871 59.018 -0.185 0.000 1.786 43 C CB -1.946 25.773 27.740 -0.034 0.000 1.835 43 C HN 0.753 nan 8.230 nan 0.000 0.533 44 N N 1.596 120.313 118.700 0.027 0.000 2.398 44 N HA -0.044 4.697 4.740 0.001 0.000 0.188 44 N C 0.170 175.688 175.510 0.012 0.000 1.122 44 N CA -0.060 53.020 53.050 0.050 0.000 0.866 44 N CB -0.304 38.274 38.487 0.153 0.000 0.970 44 N HN 0.493 nan 8.380 nan 0.000 0.462 45 N N 1.999 120.697 118.700 -0.003 0.000 2.223 45 N HA -0.066 4.675 4.740 0.001 0.000 0.271 45 N C -1.692 173.805 175.510 -0.022 0.000 1.315 45 N CA -0.843 52.201 53.050 -0.009 0.000 0.835 45 N CB 1.006 39.488 38.487 -0.007 0.000 1.066 45 N HN 0.086 nan 8.380 nan 0.000 0.486 46 P HA -0.162 nan 4.420 nan 0.000 0.216 46 P C 0.187 177.442 177.300 -0.076 0.000 1.153 46 P CA 1.331 64.388 63.100 -0.071 0.000 0.858 46 P CB 0.180 31.845 31.700 -0.058 0.000 0.789 47 N N -1.064 117.609 118.700 -0.045 0.000 2.398 47 N HA 0.145 4.886 4.740 0.001 0.000 0.188 47 N C 1.043 176.535 175.510 -0.031 0.000 1.122 47 N CA 1.036 54.062 53.050 -0.040 0.000 0.866 47 N CB 0.119 38.591 38.487 -0.027 0.000 0.970 47 N HN 0.138 nan 8.380 nan 0.000 0.462 48 G N 0.699 109.487 108.800 -0.020 0.000 2.710 48 G HA2 -0.159 3.802 3.960 0.001 0.000 0.668 48 G HA3 -0.159 3.802 3.960 0.001 0.000 0.668 48 G C -0.806 174.136 174.900 0.070 0.000 1.320 48 G CA -0.225 44.870 45.100 -0.008 0.000 0.860 48 G HN 0.510 nan 8.290 nan 0.000 0.538 49 H N -1.430 117.591 119.070 -0.081 0.000 2.984 49 H HA 0.863 5.419 4.556 0.001 0.000 0.277 49 H C 0.222 175.474 175.328 -0.126 0.000 1.502 49 H CA -0.141 55.842 56.048 -0.108 0.000 1.195 49 H CB 1.368 31.052 29.762 -0.130 0.000 1.866 49 H HN 2.114 nan 8.280 nan 0.000 0.594 50 G N -0.787 107.827 108.800 -0.310 0.000 2.687 50 G HA2 0.512 4.473 3.960 0.001 0.000 0.291 50 G HA3 0.512 4.473 3.960 0.001 0.000 0.291 50 G C -1.939 172.497 174.900 -0.774 0.000 1.420 50 G CA -0.659 44.167 45.100 -0.458 0.000 0.796 50 G HN 0.762 nan 8.290 nan 0.000 0.485 51 H N -0.123 118.826 119.070 -0.200 0.000 3.046 51 H HA 0.309 4.866 4.556 0.001 0.000 0.363 51 H C -0.828 174.294 175.328 -0.343 0.000 1.203 51 H CA -0.835 54.985 56.048 -0.379 0.000 1.169 51 H CB 2.031 31.262 29.762 -0.885 0.000 1.851 51 H HN 0.362 nan 8.280 nan 0.000 0.546 52 N N 2.450 121.047 118.700 -0.171 0.000 2.555 52 N HA 0.069 4.809 4.740 0.001 0.000 0.244 52 N C -0.556 174.774 175.510 -0.299 0.000 1.114 52 N CA 0.019 52.956 53.050 -0.189 0.000 0.963 52 N CB 0.009 38.426 38.487 -0.117 0.000 1.276 52 N HN 0.328 nan 8.380 nan 0.000 0.510 53 Y N 1.087 121.075 120.300 -0.520 0.000 2.411 53 Y HA 0.097 4.647 4.550 0.001 0.000 0.333 53 Y C 1.145 176.792 175.900 -0.422 0.000 1.186 53 Y CA 0.268 58.000 58.100 -0.612 0.000 1.381 53 Y CB 0.971 38.663 38.460 -1.279 0.000 1.273 53 Y HN 0.049 nan 8.280 nan 0.000 0.546 54 K N 2.391 122.782 120.400 -0.015 0.000 2.221 54 K HA 0.684 5.005 4.320 0.001 0.000 0.258 54 K C -1.487 175.245 176.600 0.221 0.000 0.944 54 K CA -0.894 55.420 56.287 0.046 0.000 0.823 54 K CB 2.167 34.603 32.500 -0.107 0.000 1.113 54 K HN 0.309 nan 8.250 nan 0.000 0.431 55 V N 2.676 122.728 119.914 0.230 0.000 2.531 55 V HA 0.307 4.428 4.120 0.001 0.000 0.301 55 V C -0.566 175.660 176.094 0.221 0.000 1.034 55 V CA -1.017 61.445 62.300 0.271 0.000 0.865 55 V CB 1.850 33.853 31.823 0.300 0.000 0.995 55 V HN 0.450 nan 8.190 nan 0.000 0.424 56 V N 5.348 125.400 119.914 0.231 0.000 2.347 56 V HA 0.466 4.586 4.120 0.001 0.000 0.280 56 V C -0.140 176.048 176.094 0.156 0.000 1.021 56 V CA -0.573 61.838 62.300 0.184 0.000 0.847 56 V CB 1.734 33.680 31.823 0.206 0.000 0.990 56 V HN 0.616 nan 8.190 nan 0.000 0.444 57 V N 4.286 124.276 119.914 0.127 0.000 2.398 57 V HA 0.493 4.613 4.120 0.001 0.000 0.286 57 V C 0.276 176.425 176.094 0.092 0.000 1.026 57 V CA -0.174 62.187 62.300 0.101 0.000 0.868 57 V CB 1.985 33.852 31.823 0.072 0.000 0.982 57 V HN 0.943 nan 8.190 nan 0.000 0.443 58 T N 4.764 119.377 114.554 0.098 0.000 2.792 58 T HA 0.627 4.977 4.350 0.001 0.000 0.280 58 T C -0.238 174.512 174.700 0.082 0.000 0.990 58 T CA -0.430 61.740 62.100 0.117 0.000 0.960 58 T CB 1.616 70.604 68.868 0.201 0.000 0.939 58 T HN 0.664 nan 8.240 nan 0.000 0.439 59 V N 1.097 121.048 119.914 0.062 0.000 2.994 59 V HA 0.846 4.966 4.120 0.001 0.000 0.318 59 V C -0.616 175.536 176.094 0.097 0.000 1.085 59 V CA -1.052 61.270 62.300 0.038 0.000 0.998 59 V CB 1.662 33.504 31.823 0.031 0.000 1.063 59 V HN 1.130 nan 8.190 nan 0.000 0.447 60 H N -0.195 118.884 119.070 0.016 0.000 2.980 60 H HA 0.966 5.523 4.556 0.001 0.000 0.367 60 H C -0.272 175.036 175.328 -0.033 0.000 1.206 60 H CA -0.652 55.370 56.048 -0.043 0.000 1.126 60 H CB 2.279 31.950 29.762 -0.152 0.000 1.838 60 H HN 1.408 nan 8.280 nan 0.000 0.552 61 G N 0.447 109.251 108.800 0.008 0.000 2.343 61 G HA2 0.058 4.019 3.960 0.001 0.000 0.289 61 G HA3 0.058 4.019 3.960 0.001 0.000 0.289 61 G C -1.600 173.264 174.900 -0.060 0.000 1.295 61 G CA -0.860 44.196 45.100 -0.072 0.000 0.869 61 G HN 0.865 nan 8.290 nan 0.000 0.522 62 E N -0.401 119.767 120.200 -0.053 0.000 2.373 62 E HA 0.373 4.724 4.350 0.001 0.000 0.267 62 E C 0.126 176.714 176.600 -0.021 0.000 1.032 62 E CA -0.509 55.867 56.400 -0.040 0.000 0.889 62 E CB 0.511 30.189 29.700 -0.036 0.000 0.984 62 E HN 0.339 nan 8.360 nan 0.000 0.425 63 I N 4.382 124.941 120.570 -0.018 0.000 2.421 63 I HA -0.040 4.131 4.170 0.001 0.000 0.291 63 I C 0.673 176.786 176.117 -0.007 0.000 1.089 63 I CA -0.101 61.194 61.300 -0.009 0.000 1.354 63 I CB 0.301 38.297 38.000 -0.008 0.000 1.413 63 I HN 0.559 nan 8.210 nan 0.000 0.513 64 D N 10.207 130.605 120.400 -0.003 0.000 2.487 64 D HA -0.011 4.630 4.640 0.001 0.000 0.243 64 D C -1.506 174.792 176.300 -0.003 0.000 1.154 64 D CA -1.103 52.896 54.000 -0.003 0.000 0.876 64 D CB 1.468 42.268 40.800 0.001 0.000 1.161 64 D HN 0.298 nan 8.370 nan 0.000 0.478 65 P HA 0.037 nan 4.420 nan 0.000 0.231 65 P C 0.550 177.849 177.300 -0.003 0.000 1.168 65 P CA 0.402 63.499 63.100 -0.004 0.000 0.779 65 P CB 0.353 32.050 31.700 -0.005 0.000 0.844 66 A N 0.167 122.986 122.820 -0.002 0.000 1.956 66 A HA 0.016 4.337 4.320 0.001 0.000 0.212 66 A C 2.066 179.650 177.584 -0.000 0.000 1.188 66 A CA 1.755 53.791 52.037 -0.001 0.000 0.675 66 A CB -1.213 17.786 19.000 -0.001 0.000 0.845 66 A HN 0.309 nan 8.150 nan 0.000 0.455 67 T N -5.362 109.192 114.554 0.000 0.000 3.014 67 T HA 0.405 4.756 4.350 0.001 0.000 0.250 67 T C 1.445 176.146 174.700 0.002 0.000 1.060 67 T CA 1.180 63.281 62.100 0.001 0.000 1.040 67 T CB 0.298 69.168 68.868 0.002 0.000 0.971 67 T HN 1.626 nan 8.240 nan 0.000 0.497 68 G N 1.458 110.259 108.800 0.002 0.000 2.162 68 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 68 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 68 G C -0.074 174.829 174.900 0.004 0.000 0.976 68 G CA 0.450 45.551 45.100 0.002 0.000 0.655 68 G HN 0.591 nan 8.290 nan 0.000 0.533 69 M N -0.148 119.455 119.600 0.006 0.000 2.364 69 M HA 0.481 4.961 4.480 0.001 0.000 0.334 69 M C 1.586 177.893 176.300 0.012 0.000 1.107 69 M CA -0.760 54.546 55.300 0.011 0.000 0.988 69 M CB 2.159 34.766 32.600 0.012 0.000 1.673 69 M HN -0.110 nan 8.290 nan 0.000 0.441 70 V N 2.186 122.109 119.914 0.017 0.000 2.379 70 V HA 0.033 4.154 4.120 0.001 0.000 0.245 70 V C 0.526 176.639 176.094 0.031 0.000 1.044 70 V CA 1.294 63.606 62.300 0.021 0.000 1.036 70 V CB 0.007 31.846 31.823 0.027 0.000 0.664 70 V HN 0.838 nan 8.190 nan 0.000 0.453 71 M N -0.085 119.537 119.600 0.037 0.000 2.365 71 M HA 0.371 4.852 4.480 0.001 0.000 0.287 71 M C -1.270 175.054 176.300 0.040 0.000 1.154 71 M CA -0.551 54.779 55.300 0.049 0.000 0.941 71 M CB 1.759 34.401 32.600 0.070 0.000 1.704 71 M HN 0.127 nan 8.290 nan 0.000 0.479 72 N N 3.794 122.513 118.700 0.033 0.000 2.452 72 N HA 0.120 4.860 4.740 0.001 0.000 0.266 72 N C 0.573 176.092 175.510 0.014 0.000 1.209 72 N CA 0.331 53.391 53.050 0.016 0.000 0.929 72 N CB 0.585 39.074 38.487 0.002 0.000 1.063 72 N HN 0.835 nan 8.380 nan 0.000 0.472 73 L N 3.064 124.294 121.223 0.013 0.000 2.187 73 L HA -0.206 4.135 4.340 0.001 0.000 0.213 73 L C 2.137 179.004 176.870 -0.006 0.000 1.100 73 L CA 1.389 56.237 54.840 0.014 0.000 0.765 73 L CB -0.319 41.750 42.059 0.016 0.000 0.904 73 L HN 0.647 nan 8.230 nan 0.000 0.437 74 A N -0.504 122.303 122.820 -0.022 0.000 1.968 74 A HA -0.179 4.142 4.320 0.001 0.000 0.217 74 A C 1.894 179.420 177.584 -0.096 0.000 1.169 74 A CA 1.604 53.613 52.037 -0.047 0.000 0.638 74 A CB -0.302 18.672 19.000 -0.044 0.000 0.812 74 A HN 0.331 nan 8.150 nan 0.000 0.446 75 D N -0.362 119.973 120.400 -0.109 0.000 2.103 75 D HA -0.101 4.540 4.640 0.001 0.000 0.199 75 D C 1.822 177.963 176.300 -0.266 0.000 0.978 75 D CA 1.028 54.879 54.000 -0.249 0.000 0.829 75 D CB -0.397 40.313 40.800 -0.150 0.000 0.981 75 D HN 0.338 nan 8.370 nan 0.000 0.464 76 L N 1.412 122.622 121.223 -0.021 0.000 2.093 76 L HA -0.113 4.228 4.340 0.001 0.000 0.208 76 L C 2.069 178.970 176.870 0.051 0.000 1.085 76 L CA 1.687 56.592 54.840 0.108 0.000 0.755 76 L CB -0.474 41.645 42.059 0.101 0.000 0.904 76 L HN -0.117 nan 8.230 nan 0.000 0.435 77 K N -0.808 119.590 120.400 -0.004 0.000 2.057 77 K HA -0.202 4.119 4.320 0.001 0.000 0.207 77 K C 2.255 178.831 176.600 -0.040 0.000 1.049 77 K CA 1.722 58.005 56.287 -0.007 0.000 0.931 77 K CB -0.010 32.482 32.500 -0.014 0.000 0.714 77 K HN 0.128 nan 8.250 nan 0.000 0.440 78 K N -0.256 120.067 120.400 -0.129 0.000 2.026 78 K HA -0.125 4.196 4.320 0.001 0.000 0.208 78 K C 2.147 178.681 176.600 -0.111 0.000 1.048 78 K CA 1.701 57.891 56.287 -0.162 0.000 0.929 78 K CB -0.756 31.589 32.500 -0.258 0.000 0.713 78 K HN 0.370 nan 8.250 nan 0.000 0.439 79 Y N 0.541 120.825 120.300 -0.026 0.000 2.165 79 Y HA -0.076 4.475 4.550 0.001 0.000 0.286 79 Y C 2.302 178.176 175.900 -0.043 0.000 1.155 79 Y CA 1.338 59.413 58.100 -0.042 0.000 1.164 79 Y CB -0.610 37.819 38.460 -0.051 0.000 0.978 79 Y HN 0.100 nan 8.280 nan 0.000 0.513 80 M N -0.792 118.882 119.600 0.124 0.000 2.200 80 M HA -0.164 4.317 4.480 0.001 0.000 0.265 80 M C 2.123 178.446 176.300 0.038 0.000 1.066 80 M CA 1.676 57.017 55.300 0.068 0.000 1.127 80 M CB -0.236 32.407 32.600 0.071 0.000 1.379 80 M HN 0.111 nan 8.290 nan 0.000 0.420 81 E N 1.031 121.247 120.200 0.027 0.000 2.077 81 E HA -0.240 4.111 4.350 0.001 0.000 0.193 81 E C 1.757 178.360 176.600 0.005 0.000 0.989 81 E CA 1.685 58.093 56.400 0.013 0.000 0.800 81 E CB -0.018 29.683 29.700 0.001 0.000 0.746 81 E HN 0.531 nan 8.360 nan 0.000 0.452 82 E N -1.053 119.155 120.200 0.013 0.000 2.112 82 E HA -0.047 4.303 4.350 0.001 0.000 0.190 82 E C 1.719 178.312 176.600 -0.011 0.000 0.979 82 E CA 0.841 57.246 56.400 0.008 0.000 0.814 82 E CB -0.146 29.570 29.700 0.028 0.000 0.762 82 E HN 0.308 nan 8.360 nan 0.000 0.460 83 A N -0.081 122.729 122.820 -0.016 0.000 2.132 83 A HA 0.134 4.455 4.320 0.001 0.000 0.213 83 A C 1.700 179.237 177.584 -0.078 0.000 1.154 83 A CA 0.475 52.470 52.037 -0.069 0.000 0.753 83 A CB 0.082 19.029 19.000 -0.089 0.000 0.826 83 A HN 0.286 nan 8.150 nan 0.000 0.469 84 I N -2.407 118.127 120.570 -0.059 0.000 3.623 84 I HA 0.044 4.215 4.170 0.001 0.000 0.253 84 I C 2.157 178.166 176.117 -0.180 0.000 1.144 84 I CA 0.085 61.314 61.300 -0.119 0.000 1.461 84 I CB -0.246 37.719 38.000 -0.058 0.000 1.575 84 I HN 0.039 nan 8.210 nan 0.000 0.445 85 M N 0.830 120.382 119.600 -0.080 0.000 2.067 85 M HA -0.174 4.307 4.480 0.001 0.000 0.260 85 M C 2.295 178.570 176.300 -0.041 0.000 1.069 85 M CA 1.973 57.245 55.300 -0.047 0.000 1.117 85 M CB -1.285 31.331 32.600 0.026 0.000 1.334 85 M HN 0.257 nan 8.290 nan 0.000 0.407 86 Q N -0.210 119.576 119.800 -0.022 0.000 2.061 86 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 86 Q C -0.491 175.503 176.000 -0.010 0.000 0.984 86 Q CA 1.795 57.594 55.803 -0.007 0.000 0.846 86 Q CB -1.060 27.678 28.738 -0.001 0.000 0.902 86 Q HN 0.447 nan 8.270 nan 0.000 0.421 87 P HA -0.045 nan 4.420 nan 0.000 0.230 87 P C 0.853 178.122 177.300 -0.052 0.000 1.168 87 P CA 1.089 64.192 63.100 0.005 0.000 0.793 87 P CB 0.253 32.002 31.700 0.082 0.000 0.851 88 L N -1.344 119.775 121.223 -0.175 0.000 2.642 88 L HA 0.264 4.605 4.340 0.001 0.000 0.233 88 L C 0.746 177.490 176.870 -0.209 0.000 1.077 88 L CA -0.139 54.502 54.840 -0.332 0.000 0.879 88 L CB -0.193 41.352 42.059 -0.857 0.000 1.151 88 L HN -0.123 nan 8.230 nan 0.000 0.495 89 D N -0.174 120.173 120.400 -0.090 0.000 2.351 89 D HA 0.105 4.746 4.640 0.001 0.000 0.251 89 D C -0.048 176.392 176.300 0.234 0.000 1.137 89 D CA 0.042 54.131 54.000 0.149 0.000 0.879 89 D CB 0.257 41.182 40.800 0.210 0.000 1.181 89 D HN 0.132 nan 8.370 nan 0.000 0.448 90 H N 1.428 120.578 119.070 0.134 0.000 2.756 90 H HA -0.146 4.410 4.556 0.001 0.000 0.315 90 H C -0.636 174.729 175.328 0.062 0.000 1.210 90 H CA 0.921 57.023 56.048 0.089 0.000 1.150 90 H CB -0.673 29.128 29.762 0.064 0.000 1.463 90 H HN 0.233 nan 8.280 nan 0.000 0.427 91 K N 0.579 121.046 120.400 0.111 0.000 2.443 91 K HA 0.391 4.712 4.320 0.001 0.000 0.251 91 K C 0.013 176.641 176.600 0.048 0.000 0.972 91 K CA -1.077 55.252 56.287 0.070 0.000 0.833 91 K CB 1.676 34.200 32.500 0.040 0.000 1.317 91 K HN 0.139 nan 8.250 nan 0.000 0.441 92 N N 2.517 121.239 118.700 0.036 0.000 2.414 92 N HA 0.149 4.890 4.740 0.001 0.000 0.256 92 N C 0.956 176.476 175.510 0.016 0.000 1.029 92 N CA -0.053 53.011 53.050 0.024 0.000 0.948 92 N CB 0.637 39.138 38.487 0.024 0.000 1.102 92 N HN 0.514 nan 8.380 nan 0.000 0.496 93 L N 2.159 123.370 121.223 -0.020 0.000 2.012 93 L HA -0.164 4.176 4.340 0.001 0.000 0.210 93 L C 1.327 178.217 176.870 0.033 0.000 1.073 93 L CA 1.195 55.984 54.840 -0.084 0.000 0.748 93 L CB -0.178 41.671 42.059 -0.350 0.000 0.891 93 L HN 0.523 nan 8.230 nan 0.000 0.431 94 D N -0.411 120.018 120.400 0.049 0.000 2.224 94 D HA -0.113 4.528 4.640 0.001 0.000 0.205 94 D C 2.155 178.530 176.300 0.125 0.000 0.965 94 D CA 1.257 55.336 54.000 0.132 0.000 0.852 94 D CB 0.138 41.039 40.800 0.168 0.000 0.947 94 D HN 0.464 nan 8.370 nan 0.000 0.494 95 M N -0.155 119.493 119.600 0.081 0.000 2.514 95 M HA 0.045 4.526 4.480 0.001 0.000 0.258 95 M C 0.707 177.044 176.300 0.061 0.000 1.159 95 M CA 0.507 55.846 55.300 0.065 0.000 1.116 95 M CB 0.653 33.277 32.600 0.040 0.000 1.333 95 M HN -0.241 nan 8.290 nan 0.000 0.487 96 D N 0.161 120.599 120.400 0.062 0.000 2.417 96 D HA 0.150 4.791 4.640 0.001 0.000 0.207 96 D C 0.079 176.418 176.300 0.066 0.000 1.075 96 D CA 0.549 54.582 54.000 0.055 0.000 0.851 96 D CB 1.342 42.169 40.800 0.045 0.000 0.976 96 D HN 0.083 nan 8.370 nan 0.000 0.505 97 V N 2.778 122.749 119.914 0.096 0.000 2.313 97 V HA 0.161 4.282 4.120 0.001 0.000 0.278 97 V C -1.599 174.571 176.094 0.126 0.000 1.017 97 V CA -1.333 61.033 62.300 0.111 0.000 0.823 97 V CB 1.869 33.778 31.823 0.143 0.000 1.010 97 V HN -0.188 nan 8.190 nan 0.000 0.443 98 P HA -0.226 nan 4.420 nan 0.000 0.217 98 P C 1.522 178.852 177.300 0.050 0.000 1.151 98 P CA 1.410 64.554 63.100 0.072 0.000 0.849 98 P CB 0.102 31.844 31.700 0.069 0.000 0.787 99 Y N -0.637 119.592 120.300 -0.119 0.000 2.139 99 Y HA -0.226 4.325 4.550 0.001 0.000 0.282 99 Y C 1.560 177.223 175.900 -0.395 0.000 1.179 99 Y CA 1.565 59.498 58.100 -0.279 0.000 1.161 99 Y CB -0.778 37.449 38.460 -0.388 0.000 0.970 99 Y HN -0.155 nan 8.280 nan 0.000 0.511 100 F N -0.446 119.503 119.950 -0.002 0.000 2.731 100 F HA 0.216 4.743 4.527 0.001 0.000 0.304 100 F C 2.071 177.823 175.800 -0.080 0.000 1.133 100 F CA 0.337 58.287 58.000 -0.083 0.000 1.380 100 F CB -0.732 38.249 39.000 -0.032 0.000 1.079 100 F HN 0.135 nan 8.300 nan 0.000 0.550 101 A N 0.085 122.924 122.820 0.030 0.000 1.933 101 A HA -0.057 4.263 4.320 0.001 0.000 0.218 101 A C 1.634 179.200 177.584 -0.030 0.000 1.175 101 A CA 2.012 54.067 52.037 0.030 0.000 0.628 101 A CB -1.075 17.935 19.000 0.017 0.000 0.814 101 A HN 0.409 nan 8.150 nan 0.000 0.444 102 D N -1.420 118.909 120.400 -0.117 0.000 2.673 102 D HA 0.506 5.146 4.640 0.001 0.000 0.278 102 D C -0.425 175.757 176.300 -0.197 0.000 1.393 102 D CA 0.284 54.198 54.000 -0.143 0.000 0.805 102 D CB 0.312 41.039 40.800 -0.122 0.000 1.110 102 D HN 0.145 nan 8.370 nan 0.000 0.476 103 V N 0.734 120.529 119.914 -0.199 0.000 2.709 103 V HA 0.452 4.573 4.120 0.001 0.000 0.308 103 V C 0.346 176.457 176.094 0.029 0.000 1.062 103 V CA -1.038 61.168 62.300 -0.157 0.000 0.901 103 V CB 1.935 33.527 31.823 -0.385 0.000 1.003 103 V HN 0.285 nan 8.190 nan 0.000 0.425 104 V N 3.749 123.662 119.914 -0.002 0.000 2.585 104 V HA 0.090 4.210 4.120 0.001 0.000 0.296 104 V C 1.185 177.341 176.094 0.103 0.000 1.035 104 V CA 0.321 62.606 62.300 -0.024 0.000 1.084 104 V CB 1.379 33.188 31.823 -0.024 0.000 0.953 104 V HN 1.083 nan 8.190 nan 0.000 0.483 105 S N 2.074 117.785 115.700 0.019 0.000 2.994 105 S HA 0.088 4.559 4.470 0.001 0.000 0.247 105 S C 0.663 175.302 174.600 0.065 0.000 1.323 105 S CA -0.283 57.856 58.200 -0.101 0.000 1.246 105 S CB -1.013 61.997 63.200 -0.317 0.000 0.994 105 S HN 0.954 nan 8.310 nan 0.000 0.484 106 T N -1.346 113.268 114.554 0.099 0.000 2.802 106 T HA 0.145 4.495 4.350 0.001 0.000 0.305 106 T C 1.364 176.142 174.700 0.129 0.000 1.053 106 T CA -0.092 62.093 62.100 0.141 0.000 1.058 106 T CB 0.332 69.284 68.868 0.140 0.000 0.988 106 T HN 0.272 nan 8.240 nan 0.000 0.539 107 T N 1.088 115.722 114.554 0.134 0.000 2.833 107 T HA -0.076 4.275 4.350 0.001 0.000 0.269 107 T C 1.788 176.547 174.700 0.099 0.000 1.054 107 T CA 1.504 63.678 62.100 0.123 0.000 1.135 107 T CB -0.365 68.563 68.868 0.101 0.000 0.869 107 T HN 0.739 nan 8.240 nan 0.000 0.466 108 E N 1.576 121.825 120.200 0.082 0.000 2.070 108 E HA -0.119 4.232 4.350 0.001 0.000 0.197 108 E C 2.236 178.860 176.600 0.040 0.000 1.004 108 E CA 1.095 57.522 56.400 0.045 0.000 0.805 108 E CB -0.190 29.532 29.700 0.037 0.000 0.744 108 E HN 0.311 nan 8.360 nan 0.000 0.451 109 N N -0.289 118.483 118.700 0.120 0.000 2.354 109 N HA -0.061 4.680 4.740 0.001 0.000 0.179 109 N C 1.644 177.363 175.510 0.349 0.000 1.021 109 N CA 0.494 53.674 53.050 0.217 0.000 0.887 109 N CB 0.067 38.747 38.487 0.322 0.000 0.974 109 N HN 0.021 nan 8.380 nan 0.000 0.437 110 V N 1.316 121.396 119.914 0.277 0.000 2.358 110 V HA -0.136 3.985 4.120 0.001 0.000 0.246 110 V C 2.386 178.623 176.094 0.239 0.000 1.047 110 V CA 1.687 64.154 62.300 0.279 0.000 1.035 110 V CB -0.846 30.994 31.823 0.027 0.000 0.658 110 V HN 0.248 nan 8.190 nan 0.000 0.452 111 A N -0.164 122.744 122.820 0.148 0.000 1.902 111 A HA -0.156 4.165 4.320 0.001 0.000 0.217 111 A C 2.375 180.009 177.584 0.084 0.000 1.181 111 A CA 2.084 54.203 52.037 0.137 0.000 0.623 111 A CB -0.628 18.439 19.000 0.113 0.000 0.818 111 A HN 0.344 nan 8.150 nan 0.000 0.443 112 V N -1.379 118.464 119.914 -0.119 0.000 2.358 112 V HA -0.265 3.856 4.120 0.001 0.000 0.246 112 V C 2.343 178.422 176.094 -0.024 0.000 1.047 112 V CA 1.985 64.102 62.300 -0.305 0.000 1.035 112 V CB -1.092 30.464 31.823 -0.445 0.000 0.658 112 V HN 0.728 nan 8.190 nan 0.000 0.452 113 Y N 0.759 120.995 120.300 -0.107 0.000 2.128 113 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 113 Y C 2.253 178.066 175.900 -0.144 0.000 1.154 113 Y CA 1.927 59.846 58.100 -0.303 0.000 1.149 113 Y CB -0.256 38.002 38.460 -0.337 0.000 0.976 113 Y HN 0.179 nan 8.280 nan 0.000 0.505 114 I N -0.729 119.840 120.570 -0.002 0.000 2.179 114 I HA -0.329 3.842 4.170 0.001 0.000 0.242 114 I C 2.514 178.623 176.117 -0.014 0.000 1.088 114 I CA 1.402 62.678 61.300 -0.041 0.000 1.357 114 I CB -0.721 37.354 38.000 0.125 0.000 1.051 114 I HN 0.530 nan 8.210 nan 0.000 0.409 115 W N 2.690 123.963 121.300 -0.045 0.000 2.317 115 W HA -0.280 4.381 4.660 0.001 0.000 0.318 115 W C 1.988 178.457 176.519 -0.083 0.000 1.227 115 W CA 2.067 59.416 57.345 0.008 0.000 1.269 115 W CB -0.451 29.146 29.460 0.228 0.000 1.155 115 W HN 0.226 nan 8.180 nan 0.000 0.484 116 D N -0.033 120.448 120.400 0.135 0.000 2.144 116 D HA -0.179 4.462 4.640 0.001 0.000 0.200 116 D C 1.720 177.884 176.300 -0.227 0.000 0.978 116 D CA 1.331 55.318 54.000 -0.022 0.000 0.833 116 D CB -0.745 40.004 40.800 -0.085 0.000 0.961 116 D HN 0.137 nan 8.370 nan 0.000 0.470 117 N N 0.217 118.694 118.700 -0.371 0.000 2.142 117 N HA -0.032 4.709 4.740 0.001 0.000 0.186 117 N C 1.990 177.339 175.510 -0.268 0.000 1.023 117 N CA 0.321 53.148 53.050 -0.371 0.000 0.852 117 N CB -0.349 37.841 38.487 -0.494 0.000 0.998 117 N HN 0.179 nan 8.380 nan 0.000 0.424 118 L N 0.934 121.997 121.223 -0.267 0.000 2.012 118 L HA -0.193 4.147 4.340 0.001 0.000 0.210 118 L C 2.264 178.936 176.870 -0.329 0.000 1.073 118 L CA 1.149 55.826 54.840 -0.272 0.000 0.748 118 L CB -0.354 41.532 42.059 -0.288 0.000 0.891 118 L HN 0.219 nan 8.230 nan 0.000 0.431 119 Q N 0.145 119.722 119.800 -0.372 0.000 2.226 119 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 119 Q C 1.996 177.864 176.000 -0.220 0.000 0.975 119 Q CA 1.224 56.831 55.803 -0.327 0.000 0.866 119 Q CB -0.184 28.378 28.738 -0.293 0.000 0.915 119 Q HN 0.539 nan 8.270 nan 0.000 0.440 120 K N -0.172 120.115 120.400 -0.189 0.000 2.504 120 K HA -0.005 4.316 4.320 0.001 0.000 0.195 120 K C 1.643 178.161 176.600 -0.137 0.000 1.036 120 K CA 0.396 56.599 56.287 -0.140 0.000 0.984 120 K CB 0.428 32.853 32.500 -0.125 0.000 0.788 120 K HN -0.037 nan 8.250 nan 0.000 0.488 121 V N 0.458 120.260 119.914 -0.186 0.000 3.473 121 V HA 0.133 4.254 4.120 0.001 0.000 0.253 121 V C 0.372 176.248 176.094 -0.363 0.000 1.340 121 V CA 0.057 62.260 62.300 -0.162 0.000 1.103 121 V CB 0.486 32.261 31.823 -0.080 0.000 0.881 121 V HN 0.105 nan 8.190 nan 0.000 0.451 122 L N 1.317 122.243 121.223 -0.496 0.000 2.399 122 L HA 0.427 4.768 4.340 0.001 0.000 0.265 122 L C -2.082 174.548 176.870 -0.399 0.000 1.089 122 L CA -1.737 52.674 54.840 -0.715 0.000 0.802 122 L CB 0.772 42.476 42.059 -0.593 0.000 1.180 122 L HN 0.099 nan 8.230 nan 0.000 0.454 123 P HA 0.005 nan 4.420 nan 0.000 0.267 123 P C -0.606 176.611 177.300 -0.139 0.000 1.200 123 P CA -0.361 62.645 63.100 -0.158 0.000 0.772 123 P CB 0.327 31.972 31.700 -0.092 0.000 0.855 124 V N 2.666 122.526 119.914 -0.091 0.000 2.644 124 V HA 0.171 4.291 4.120 0.001 0.000 0.305 124 V C 1.681 177.747 176.094 -0.047 0.000 1.053 124 V CA 2.103 64.362 62.300 -0.068 0.000 1.186 124 V CB -0.457 31.344 31.823 -0.037 0.000 0.895 124 V HN 1.067 nan 8.190 nan 0.000 0.490 125 G N 3.122 111.898 108.800 -0.040 0.000 2.175 125 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 125 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 125 G C 0.534 175.477 174.900 0.072 0.000 0.982 125 G CA 0.712 45.828 45.100 0.027 0.000 0.641 125 G HN 1.494 nan 8.290 nan 0.000 0.527 126 V N -2.252 117.659 119.914 -0.004 0.000 2.825 126 V HA 0.569 4.690 4.120 0.001 0.000 0.246 126 V C 1.452 177.529 176.094 -0.028 0.000 1.068 126 V CA 0.864 63.187 62.300 0.038 0.000 1.088 126 V CB -0.128 31.683 31.823 -0.021 0.000 0.733 126 V HN 0.573 nan 8.190 nan 0.000 0.468 127 L N 0.661 121.769 121.223 -0.192 0.000 2.455 127 L HA 0.247 4.588 4.340 0.001 0.000 0.272 127 L C 0.708 177.420 176.870 -0.263 0.000 1.174 127 L CA 0.333 54.975 54.840 -0.330 0.000 0.869 127 L CB 0.625 42.247 42.059 -0.729 0.000 1.130 127 L HN 0.440 nan 8.230 nan 0.000 0.474 128 Y N 4.775 124.865 120.300 -0.349 0.000 2.607 128 Y HA 0.359 4.910 4.550 0.001 0.000 0.276 128 Y C 0.386 176.334 175.900 0.080 0.000 1.117 128 Y CA 0.212 58.121 58.100 -0.317 0.000 1.273 128 Y CB 0.434 38.571 38.460 -0.539 0.000 1.282 128 Y HN 0.602 nan 8.280 nan 0.000 0.514 129 K N 0.612 121.028 120.400 0.027 0.000 2.557 129 K HA 0.529 4.850 4.320 0.001 0.000 0.261 129 K C -2.365 174.343 176.600 0.179 0.000 0.932 129 K CA -0.641 55.670 56.287 0.039 0.000 0.829 129 K CB 2.112 34.536 32.500 -0.126 0.000 1.358 129 K HN -0.191 nan 8.250 nan 0.000 0.430 130 V N 3.810 123.878 119.914 0.256 0.000 2.444 130 V HA 0.424 4.544 4.120 0.001 0.000 0.294 130 V C -0.705 175.496 176.094 0.179 0.000 1.022 130 V CA -0.731 61.717 62.300 0.247 0.000 0.850 130 V CB 1.679 33.724 31.823 0.370 0.000 0.992 130 V HN 0.673 nan 8.190 nan 0.000 0.426 131 K N 4.008 124.497 120.400 0.149 0.000 2.292 131 K HA 0.787 5.108 4.320 0.001 0.000 0.257 131 K C -1.697 174.982 176.600 0.132 0.000 0.940 131 K CA -0.485 55.856 56.287 0.090 0.000 0.811 131 K CB 2.083 34.621 32.500 0.064 0.000 1.120 131 K HN 0.468 nan 8.250 nan 0.000 0.428 132 V N 5.015 124.975 119.914 0.077 0.000 2.444 132 V HA 0.316 4.436 4.120 0.001 0.000 0.294 132 V C -1.292 174.842 176.094 0.067 0.000 1.022 132 V CA -0.865 61.531 62.300 0.159 0.000 0.850 132 V CB 1.046 32.983 31.823 0.190 0.000 0.992 132 V HN 0.643 nan 8.190 nan 0.000 0.426 133 Y N 2.446 122.778 120.300 0.053 0.000 2.404 133 Y HA 0.287 4.839 4.550 0.002 0.000 0.344 133 Y C 1.309 177.142 175.900 -0.111 0.000 0.970 133 Y CA -0.390 57.698 58.100 -0.020 0.000 1.180 133 Y CB 1.176 39.616 38.460 -0.033 0.000 1.138 133 Y HN 0.759 nan 8.280 nan 0.000 0.510 134 E N 1.702 121.858 120.200 -0.074 0.000 2.107 134 E HA -0.078 4.272 4.350 0.001 0.000 0.191 134 E C 0.384 176.687 176.600 -0.495 0.000 0.982 134 E CA 1.234 57.346 56.400 -0.480 0.000 0.809 134 E CB 0.467 29.895 29.700 -0.452 0.000 0.756 134 E HN 0.738 nan 8.360 nan 0.000 0.459 135 T N -3.145 111.294 114.554 -0.192 0.000 2.778 135 T HA 0.156 4.506 4.350 0.001 0.000 0.293 135 T C 0.243 174.967 174.700 0.040 0.000 1.144 135 T CA -0.589 61.459 62.100 -0.086 0.000 1.010 135 T CB 1.050 69.887 68.868 -0.051 0.000 1.325 135 T HN -0.236 nan 8.240 nan 0.000 0.515 136 D N 0.580 120.998 120.400 0.030 0.000 2.221 136 D HA -0.065 4.575 4.640 0.001 0.000 0.204 136 D C 1.144 177.523 176.300 0.131 0.000 0.982 136 D CA 1.178 55.221 54.000 0.071 0.000 0.857 136 D CB -0.065 40.744 40.800 0.016 0.000 0.934 136 D HN 0.475 nan 8.370 nan 0.000 0.475 137 N N 0.198 118.942 118.700 0.073 0.000 2.184 137 N HA 0.018 4.758 4.740 0.001 0.000 0.206 137 N C -0.595 174.929 175.510 0.024 0.000 1.151 137 N CA -0.017 53.063 53.050 0.051 0.000 0.878 137 N CB 0.567 39.070 38.487 0.027 0.000 1.014 137 N HN 0.032 nan 8.380 nan 0.000 0.512 138 N N 0.885 119.592 118.700 0.010 0.000 2.491 138 N HA 0.433 5.174 4.740 0.001 0.000 0.274 138 N C -0.874 174.595 175.510 -0.068 0.000 1.023 138 N CA -0.168 52.865 53.050 -0.029 0.000 0.902 138 N CB 1.806 40.267 38.487 -0.043 0.000 1.267 138 N HN -0.000 nan 8.380 nan 0.000 0.503 139 I N 0.838 121.338 120.570 -0.118 0.000 2.608 139 I HA 0.537 4.708 4.170 0.001 0.000 0.295 139 I C -0.553 175.483 176.117 -0.136 0.000 1.049 139 I CA -1.158 60.002 61.300 -0.234 0.000 1.063 139 I CB 2.399 40.147 38.000 -0.421 0.000 1.248 139 I HN -0.059 nan 8.210 nan 0.000 0.424 140 V N 5.682 125.530 119.914 -0.109 0.000 2.604 140 V HA 0.482 4.603 4.120 0.001 0.000 0.305 140 V C -0.422 175.655 176.094 -0.029 0.000 1.043 140 V CA -0.708 61.569 62.300 -0.039 0.000 0.888 140 V CB 2.406 34.239 31.823 0.016 0.000 0.995 140 V HN 0.405 nan 8.190 nan 0.000 0.429 141 V N 4.771 124.679 119.914 -0.010 0.000 2.448 141 V HA 0.467 4.587 4.120 0.001 0.000 0.295 141 V C -1.248 174.879 176.094 0.054 0.000 1.025 141 V CA -0.700 61.605 62.300 0.008 0.000 0.859 141 V CB 1.663 33.464 31.823 -0.035 0.000 0.988 141 V HN 0.769 nan 8.190 nan 0.000 0.431 142 Y N 4.213 124.457 120.300 -0.093 0.000 2.376 142 Y HA 0.519 5.069 4.550 0.001 0.000 0.340 142 Y C 0.553 176.259 175.900 -0.323 0.000 0.965 142 Y CA -1.013 56.965 58.100 -0.205 0.000 1.078 142 Y CB 2.074 40.424 38.460 -0.182 0.000 1.193 142 Y HN 0.604 nan 8.280 nan 0.000 0.452 143 K N 3.644 123.389 120.400 -1.091 0.000 2.536 143 K HA 0.317 4.638 4.320 0.001 0.000 0.203 143 K C 0.609 176.292 176.600 -1.527 0.000 1.063 143 K CA 0.361 56.031 56.287 -1.027 0.000 1.063 143 K CB 0.868 32.999 32.500 -0.615 0.000 0.843 143 K HN 0.994 nan 8.250 nan 0.000 0.521 144 G N 1.662 108.855 108.800 -2.678 0.000 2.137 144 G HA2 -0.267 3.693 3.960 0.001 0.000 0.237 144 G HA3 -0.267 3.693 3.960 0.001 0.000 0.237 144 G C -0.164 174.231 174.900 -0.842 0.000 1.002 144 G CA 0.244 44.139 45.100 -2.008 0.000 0.702 144 G HN 0.352 nan 8.290 nan 0.000 0.515 145 E N 0.000 119.746 120.200 -0.756 0.000 2.725 145 E HA 0.000 4.351 4.350 0.001 0.000 0.291 145 E CA 0.000 56.208 56.400 -0.320 0.000 0.976 145 E CB 0.000 29.540 29.700 -0.266 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440