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 3e7n_1_F DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.510 175.510 0.000 0.000 1.280 -1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 -1 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 K N 1.821 122.221 120.400 -0.000 0.000 2.355 3 K HA 0.492 4.812 4.320 -0.000 0.000 0.270 3 K C 0.483 177.082 176.600 -0.000 0.000 1.003 3 K CA 1.147 57.433 56.287 -0.001 0.000 0.957 3 K CB 0.930 33.429 32.500 -0.002 0.000 0.939 3 K HN 0.897 nan 8.250 nan 0.000 0.482 4 G N 0.156 108.956 108.800 -0.001 0.000 2.548 4 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.208 4 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.208 4 G C 0.309 175.210 174.900 0.001 0.000 1.308 4 G CA -0.131 44.969 45.100 0.000 0.000 0.924 4 G HN 0.646 nan 8.290 nan 0.000 0.540 5 T N -3.344 111.212 114.554 0.003 0.000 3.058 5 T HA 0.456 4.806 4.350 -0.000 0.000 0.278 5 T C 0.580 175.281 174.700 0.002 0.000 0.974 5 T CA 0.955 63.056 62.100 0.003 0.000 0.893 5 T CB 0.548 69.419 68.868 0.004 0.000 1.138 5 T HN 1.271 nan 8.240 nan 0.000 0.529 6 V N 3.444 123.360 119.914 0.002 0.000 2.299 6 V HA 0.373 4.493 4.120 -0.000 0.000 0.255 6 V C 1.087 177.181 176.094 0.001 0.000 1.100 6 V CA -0.234 62.067 62.300 0.001 0.000 0.938 6 V CB 0.116 31.941 31.823 0.003 0.000 1.139 6 V HN 0.471 nan 8.190 nan 0.000 0.490 7 L N 2.224 123.447 121.223 -0.001 0.000 2.416 7 L HA 0.184 4.524 4.340 -0.000 0.000 0.216 7 L C 1.474 178.344 176.870 0.000 0.000 1.098 7 L CA 0.234 55.074 54.840 -0.000 0.000 0.840 7 L CB -0.052 42.007 42.059 -0.000 0.000 0.981 7 L HN 0.613 nan 8.230 nan 0.000 0.462 8 N N 0.884 119.584 118.700 -0.000 0.000 2.483 8 N HA -0.072 4.668 4.740 -0.000 0.000 0.264 8 N C 1.171 176.682 175.510 0.001 0.000 1.197 8 N CA 0.487 53.537 53.050 0.001 0.000 0.927 8 N CB 1.397 39.884 38.487 0.000 0.000 1.065 8 N HN 0.104 nan 8.380 nan 0.000 0.461 9 S N 3.454 119.155 115.700 0.002 0.000 2.368 9 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 9 S C 1.250 175.851 174.600 0.003 0.000 1.029 9 S CA 0.668 58.869 58.200 0.002 0.000 0.988 9 S CB -0.040 63.161 63.200 0.002 0.000 0.838 9 S HN 0.604 nan 8.310 nan 0.000 0.462 10 E N 1.567 121.769 120.200 0.003 0.000 2.072 10 E HA 0.093 4.443 4.350 -0.000 0.000 0.190 10 E C 2.154 178.756 176.600 0.004 0.000 0.982 10 E CA 0.783 57.185 56.400 0.004 0.000 0.803 10 E CB -0.487 29.215 29.700 0.005 0.000 0.755 10 E HN 0.593 nan 8.360 nan 0.000 0.453 11 I N 1.039 121.611 120.570 0.003 0.000 2.179 11 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 11 I C 2.301 178.420 176.117 0.003 0.000 1.088 11 I CA 0.972 62.273 61.300 0.003 0.000 1.357 11 I CB -0.264 37.736 38.000 0.001 0.000 1.051 11 I HN -0.020 nan 8.210 nan 0.000 0.409 12 S N 0.077 115.779 115.700 0.003 0.000 2.370 12 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 12 S C 2.171 176.773 174.600 0.003 0.000 1.033 12 S CA 1.855 60.056 58.200 0.003 0.000 1.011 12 S CB -0.340 62.861 63.200 0.003 0.000 0.852 12 S HN 0.467 nan 8.310 nan 0.000 0.457 13 S N 1.099 116.800 115.700 0.003 0.000 2.356 13 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 13 S C 2.120 176.722 174.600 0.003 0.000 1.032 13 S CA 1.606 59.808 58.200 0.003 0.000 1.005 13 S CB -0.502 62.700 63.200 0.003 0.000 0.867 13 S HN 0.462 nan 8.310 nan 0.000 0.449 14 V N 0.105 120.021 119.914 0.004 0.000 2.453 14 V HA 0.018 4.138 4.120 -0.000 0.000 0.247 14 V C 2.206 178.303 176.094 0.005 0.000 1.048 14 V CA 1.621 63.924 62.300 0.004 0.000 1.049 14 V CB -1.009 30.816 31.823 0.003 0.000 0.672 14 V HN 0.542 nan 8.190 nan 0.000 0.457 15 I N 2.473 123.047 120.570 0.006 0.000 2.264 15 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 15 I C 2.838 178.960 176.117 0.008 0.000 1.111 15 I CA 2.059 63.364 61.300 0.008 0.000 1.382 15 I CB -0.414 37.590 38.000 0.008 0.000 1.060 15 I HN 0.585 nan 8.210 nan 0.000 0.418 16 S N 0.717 116.420 115.700 0.006 0.000 2.481 16 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 16 S C 1.846 176.449 174.600 0.007 0.000 0.996 16 S CA 0.442 58.645 58.200 0.006 0.000 0.942 16 S CB -0.282 62.921 63.200 0.005 0.000 0.768 16 S HN 0.451 nan 8.310 nan 0.000 0.520 17 R N 0.227 120.730 120.500 0.006 0.000 2.334 17 R HA 0.389 4.729 4.340 -0.000 0.000 0.216 17 R C -0.138 176.167 176.300 0.008 0.000 0.905 17 R CA -0.157 55.946 56.100 0.006 0.000 1.064 17 R CB -0.112 30.190 30.300 0.004 0.000 1.046 17 R HN 0.381 nan 8.270 nan 0.000 0.508 18 L N 0.786 122.015 121.223 0.010 0.000 2.426 18 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 18 L C 0.904 177.788 176.870 0.023 0.000 1.169 18 L CA -0.245 54.603 54.840 0.014 0.000 0.836 18 L CB 0.807 42.875 42.059 0.016 0.000 1.112 18 L HN 0.080 nan 8.230 nan 0.000 0.465 19 G N -0.119 108.697 108.800 0.027 0.000 2.735 19 G HA2 0.225 4.185 3.960 -0.000 0.000 0.301 19 G HA3 0.225 4.185 3.960 -0.000 0.000 0.301 19 G C -1.068 173.882 174.900 0.083 0.000 1.279 19 G CA -0.565 44.565 45.100 0.050 0.000 1.019 19 G HN 0.698 nan 8.290 nan 0.000 0.497 20 H N -0.337 118.729 119.070 -0.005 0.000 3.125 20 H HA 0.069 4.625 4.556 -0.000 0.000 0.310 20 H C 1.513 176.836 175.328 -0.008 0.000 0.980 20 H CA 1.819 57.863 56.048 -0.006 0.000 1.422 20 H CB 0.421 30.180 29.762 -0.005 0.000 1.432 20 H HN 0.998 nan 8.280 nan 0.000 0.577 21 T N 0.572 114.975 114.554 -0.252 0.000 7.058 21 T HA -0.227 4.123 4.350 -0.000 0.000 0.289 21 T C 0.099 174.729 174.700 -0.117 0.000 2.142 21 T CA 0.906 62.846 62.100 -0.267 0.000 3.531 21 T CB -1.594 67.053 68.868 -0.368 0.000 1.423 21 T HN 0.670 nan 8.240 nan 0.000 1.040 22 D N 3.073 123.436 120.400 -0.062 0.000 2.449 22 D HA 0.452 5.092 4.640 -0.000 0.000 0.236 22 D C 0.989 177.269 176.300 -0.033 0.000 1.149 22 D CA 1.414 55.391 54.000 -0.038 0.000 0.878 22 D CB 1.364 42.156 40.800 -0.015 0.000 1.198 22 D HN 0.866 nan 8.370 nan 0.000 0.446 23 T N -1.031 113.501 114.554 -0.036 0.000 2.912 23 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 23 T C -0.671 174.014 174.700 -0.024 0.000 1.030 23 T CA -0.976 61.104 62.100 -0.034 0.000 1.020 23 T CB 1.650 70.483 68.868 -0.057 0.000 1.056 23 T HN 0.116 nan 8.240 nan 0.000 0.480 24 L N 2.183 123.398 121.223 -0.013 0.000 2.410 24 L HA 0.714 5.054 4.340 -0.000 0.000 0.270 24 L C -1.034 175.841 176.870 0.009 0.000 0.983 24 L CA -0.909 53.930 54.840 -0.002 0.000 0.822 24 L CB 2.186 44.249 42.059 0.006 0.000 1.285 24 L HN 0.746 nan 8.230 nan 0.000 0.409 25 V N 5.003 124.927 119.914 0.018 0.000 2.472 25 V HA 0.584 4.704 4.120 -0.000 0.000 0.290 25 V C -0.395 175.756 176.094 0.095 0.000 1.037 25 V CA -0.746 61.590 62.300 0.060 0.000 0.908 25 V CB 1.823 33.673 31.823 0.046 0.000 0.985 25 V HN 0.480 nan 8.190 nan 0.000 0.454 26 V N 4.422 124.427 119.914 0.152 0.000 2.384 26 V HA 0.519 4.639 4.120 -0.000 0.000 0.287 26 V C 0.097 176.388 176.094 0.328 0.000 1.020 26 V CA -0.410 61.983 62.300 0.156 0.000 0.850 26 V CB 1.353 33.186 31.823 0.017 0.000 0.987 26 V HN 1.168 nan 8.190 nan 0.000 0.436 27 C N 2.616 122.083 119.300 0.278 0.000 2.973 27 C HA 0.959 5.419 4.460 -0.000 0.000 0.329 27 C C -0.097 175.033 174.990 0.233 0.000 1.327 27 C CA -0.770 58.418 59.018 0.283 0.000 1.632 27 C CB 1.562 29.434 27.740 0.221 0.000 2.098 27 C HN 0.891 nan 8.230 nan 0.000 0.469 28 D N 0.573 121.056 120.400 0.137 0.000 2.466 28 D HA 0.504 5.144 4.640 -0.000 0.000 0.262 28 D C 1.056 177.386 176.300 0.049 0.000 1.177 28 D CA -0.092 53.951 54.000 0.071 0.000 1.035 28 D CB 0.922 41.700 40.800 -0.037 0.000 1.105 28 D HN 0.881 nan 8.370 nan 0.000 0.551 29 A N -0.660 122.173 122.820 0.023 0.000 2.172 29 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 29 A C 1.825 179.414 177.584 0.008 0.000 1.154 29 A CA 1.323 53.370 52.037 0.018 0.000 0.701 29 A CB -1.034 17.971 19.000 0.007 0.000 0.789 29 A HN 0.664 nan 8.150 nan 0.000 0.465 30 G N -1.503 107.292 108.800 -0.007 0.000 3.159 30 G HA2 0.382 4.342 3.960 -0.000 0.000 0.232 30 G HA3 0.382 4.342 3.960 -0.000 0.000 0.232 30 G C 0.266 175.178 174.900 0.019 0.000 1.116 30 G CA -0.196 44.897 45.100 -0.011 0.000 0.767 30 G HN 0.355 nan 8.290 nan 0.000 0.547 31 L N 3.030 124.283 121.223 0.050 0.000 2.410 31 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 31 L C -1.661 175.259 176.870 0.084 0.000 1.152 31 L CA -1.727 53.173 54.840 0.101 0.000 0.855 31 L CB 0.443 42.597 42.059 0.159 0.000 1.129 31 L HN -0.078 nan 8.230 nan 0.000 0.463 32 P HA 0.195 nan 4.420 nan 0.000 0.275 32 P C -1.002 176.333 177.300 0.057 0.000 1.228 32 P CA 0.033 63.167 63.100 0.058 0.000 0.786 32 P CB 0.748 32.478 31.700 0.050 0.000 0.927 33 I N 3.929 124.523 120.570 0.041 0.000 2.382 33 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 33 I C -1.973 174.156 176.117 0.019 0.000 1.002 33 I CA -2.432 58.887 61.300 0.033 0.000 1.135 33 I CB 1.538 39.558 38.000 0.033 0.000 1.288 33 I HN 0.186 nan 8.210 nan 0.000 0.448 34 P HA 0.130 nan 4.420 nan 0.000 0.269 34 P C -0.045 177.256 177.300 0.001 0.000 1.209 34 P CA -0.285 62.816 63.100 0.002 0.000 0.776 34 P CB 0.423 32.118 31.700 -0.008 0.000 0.876 35 N N -0.528 118.173 118.700 0.001 0.000 2.515 35 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 35 N C 0.970 176.478 175.510 -0.003 0.000 1.109 35 N CA 0.609 53.659 53.050 0.000 0.000 0.903 35 N CB -0.940 37.547 38.487 0.001 0.000 0.969 35 N HN 0.373 nan 8.380 nan 0.000 0.450 36 S N -2.238 113.458 115.700 -0.007 0.000 2.650 36 S HA 0.093 4.563 4.470 -0.000 0.000 0.219 36 S C 0.465 175.058 174.600 -0.011 0.000 0.960 36 S CA -0.311 57.883 58.200 -0.010 0.000 0.925 36 S CB -0.317 62.875 63.200 -0.014 0.000 0.775 36 S HN 0.212 nan 8.310 nan 0.000 0.525 37 T N 1.152 115.701 114.554 -0.008 0.000 2.903 37 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 37 T C -0.684 174.014 174.700 -0.002 0.000 1.093 37 T CA -0.370 61.725 62.100 -0.009 0.000 1.002 37 T CB 1.589 70.449 68.868 -0.013 0.000 1.127 37 T HN 0.419 nan 8.240 nan 0.000 0.488 38 A N 3.139 125.958 122.820 -0.001 0.000 2.425 38 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 38 A C 0.266 177.854 177.584 0.007 0.000 1.084 38 A CA -0.301 51.738 52.037 0.003 0.000 0.781 38 A CB 0.202 19.203 19.000 0.002 0.000 1.019 38 A HN 0.770 nan 8.150 nan 0.000 0.490 39 R N 2.898 123.404 120.500 0.010 0.000 2.265 39 R HA 0.541 4.881 4.340 -0.000 0.000 0.328 39 R C -1.517 174.792 176.300 0.015 0.000 0.969 39 R CA -0.355 55.754 56.100 0.015 0.000 0.832 39 R CB 0.419 30.728 30.300 0.015 0.000 1.139 39 R HN 0.695 nan 8.270 nan 0.000 0.457 40 I N 4.384 124.965 120.570 0.018 0.000 2.371 40 I HA 0.176 4.346 4.170 -0.000 0.000 0.282 40 I C -0.115 176.014 176.117 0.020 0.000 1.031 40 I CA -0.652 60.658 61.300 0.016 0.000 1.180 40 I CB 1.306 39.314 38.000 0.014 0.000 1.336 40 I HN 0.580 nan 8.210 nan 0.000 0.467 44 L N 2.104 123.335 121.223 0.014 0.000 2.262 44 L HA 0.580 4.920 4.340 -0.000 0.000 0.197 44 L C 0.813 177.688 176.870 0.009 0.000 1.073 44 L CA 2.530 57.376 54.840 0.010 0.000 0.800 44 L CB 0.301 42.365 42.059 0.008 0.000 0.987 44 L HN 1.021 nan 8.230 nan 0.000 0.470 45 T N -2.225 112.334 114.554 0.010 0.000 2.693 45 T HA 0.293 4.643 4.350 -0.000 0.000 0.304 45 T C -1.625 173.080 174.700 0.009 0.000 1.471 45 T CA -0.644 61.461 62.100 0.008 0.000 0.993 45 T CB 1.011 69.882 68.868 0.006 0.000 1.554 45 T HN 0.055 nan 8.240 nan 0.000 0.496 46 Q N 0.897 120.700 119.800 0.006 0.000 2.262 46 Q HA 0.387 4.727 4.340 -0.000 0.000 0.298 46 Q C 1.359 177.364 176.000 0.009 0.000 1.083 46 Q CA 1.889 57.695 55.803 0.005 0.000 0.962 46 Q CB -0.157 28.581 28.738 -0.000 0.000 1.104 46 Q HN 1.154 nan 8.270 nan 0.000 0.376 47 G N 1.288 110.097 108.800 0.014 0.000 2.184 47 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 47 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 47 G C -0.130 174.783 174.900 0.022 0.000 0.975 47 G CA 0.090 45.202 45.100 0.020 0.000 0.642 47 G HN 0.521 nan 8.290 nan 0.000 0.536 48 V N 2.628 122.553 119.914 0.019 0.000 2.409 48 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 48 V C -1.856 174.249 176.094 0.017 0.000 1.017 48 V CA -1.460 60.849 62.300 0.016 0.000 0.841 48 V CB 2.298 34.128 31.823 0.010 0.000 1.003 48 V HN 0.183 nan 8.190 nan 0.000 0.426 49 P HA 0.249 nan 4.420 nan 0.000 0.276 49 P C -0.043 177.275 177.300 0.031 0.000 1.244 49 P CA -0.118 62.991 63.100 0.015 0.000 0.801 49 P CB 1.169 32.872 31.700 0.005 0.000 1.006 50 S N 1.688 117.407 115.700 0.031 0.000 2.614 50 S HA 0.239 4.709 4.470 -0.000 0.000 0.265 50 S C 0.354 175.008 174.600 0.090 0.000 1.303 50 S CA -0.578 57.662 58.200 0.067 0.000 1.000 50 S CB -0.106 63.127 63.200 0.056 0.000 0.935 50 S HN 0.402 nan 8.310 nan 0.000 0.551 54 V N 0.718 120.541 119.914 -0.152 0.000 2.323 54 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 54 V C 2.053 178.032 176.094 -0.191 0.000 1.041 54 V CA 1.914 64.130 62.300 -0.140 0.000 1.025 54 V CB -0.363 31.395 31.823 -0.108 0.000 0.656 54 V HN 0.144 nan 8.190 nan 0.000 0.451 55 V N 0.767 120.477 119.914 -0.340 0.000 2.332 55 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 55 V C 2.438 178.418 176.094 -0.191 0.000 1.055 55 V CA 2.452 64.564 62.300 -0.313 0.000 1.038 55 V CB -0.670 30.855 31.823 -0.495 0.000 0.651 55 V HN 0.663 nan 8.190 nan 0.000 0.450 56 D N 0.199 120.421 120.400 -0.298 0.000 2.087 56 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 56 D C 2.059 178.335 176.300 -0.039 0.000 0.993 56 D CA 1.894 55.759 54.000 -0.225 0.000 0.828 56 D CB -0.285 40.360 40.800 -0.257 0.000 0.968 56 D HN 0.218 nan 8.370 nan 0.000 0.448 57 V N 0.131 120.010 119.914 -0.058 0.000 2.295 57 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 57 V C 2.806 178.898 176.094 -0.004 0.000 1.049 57 V CA 1.428 63.715 62.300 -0.021 0.000 1.024 57 V CB -0.504 31.302 31.823 -0.028 0.000 0.648 57 V HN 0.136 nan 8.190 nan 0.000 0.447 58 V N 1.027 120.931 119.914 -0.017 0.000 2.332 58 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 58 V C 2.688 178.794 176.094 0.021 0.000 1.055 58 V CA 2.609 64.908 62.300 -0.003 0.000 1.038 58 V CB -1.084 30.729 31.823 -0.016 0.000 0.651 58 V HN 0.845 nan 8.190 nan 0.000 0.450 59 T N -2.192 112.390 114.554 0.048 0.000 3.118 59 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 59 T C 1.759 176.499 174.700 0.068 0.000 1.139 59 T CA 0.537 62.681 62.100 0.073 0.000 1.085 59 T CB -0.335 68.616 68.868 0.139 0.000 0.934 59 T HN 0.447 nan 8.240 nan 0.000 0.518 60 R N 0.699 121.235 120.500 0.061 0.000 2.148 60 R HA 0.192 4.532 4.340 -0.000 0.000 0.227 60 R C 1.277 177.597 176.300 0.032 0.000 1.103 60 R CA 0.751 56.882 56.100 0.051 0.000 0.983 60 R CB 0.057 30.382 30.300 0.042 0.000 0.874 60 R HN 0.577 nan 8.270 nan 0.000 0.451 64 V N 2.735 122.660 119.914 0.018 0.000 2.398 64 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 64 V C 1.174 177.280 176.094 0.020 0.000 1.026 64 V CA -0.158 62.154 62.300 0.020 0.000 0.868 64 V CB 1.642 33.472 31.823 0.012 0.000 0.982 64 V HN 0.821 nan 8.190 nan 0.000 0.443 65 E N 3.840 124.061 120.200 0.035 0.000 2.447 65 E HA 0.585 4.935 4.350 -0.000 0.000 0.204 65 E C 0.404 177.019 176.600 0.024 0.000 0.977 65 E CA 0.396 56.818 56.400 0.037 0.000 0.950 65 E CB 1.101 30.848 29.700 0.078 0.000 0.975 65 E HN 0.695 nan 8.360 nan 0.000 0.496 66 A N 0.482 123.313 122.820 0.017 0.000 2.612 66 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 66 A C -1.623 175.964 177.584 0.005 0.000 1.075 66 A CA -0.374 51.666 52.037 0.005 0.000 0.680 66 A CB 1.738 20.738 19.000 -0.000 0.000 1.279 66 A HN 0.318 nan 8.150 nan 0.000 0.411 67 A N 0.736 123.553 122.820 -0.005 0.000 2.449 67 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 67 A C -1.079 176.491 177.584 -0.022 0.000 1.048 67 A CA -0.342 51.701 52.037 0.010 0.000 0.708 67 A CB 0.860 19.880 19.000 0.032 0.000 1.274 67 A HN 0.848 nan 8.150 nan 0.000 0.410 68 I N 2.294 122.881 120.570 0.028 0.000 2.433 68 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 68 I C -0.809 175.434 176.117 0.209 0.000 1.001 68 I CA -0.458 60.867 61.300 0.043 0.000 1.119 68 I CB 1.706 39.727 38.000 0.037 0.000 1.289 68 I HN 0.526 nan 8.210 nan 0.000 0.438 69 L N 4.260 125.538 121.223 0.093 0.000 2.350 69 L HA 0.720 5.060 4.340 -0.000 0.000 0.260 69 L C 0.022 176.970 176.870 0.131 0.000 1.015 69 L CA -0.888 54.025 54.840 0.122 0.000 0.821 69 L CB 2.065 44.132 42.059 0.014 0.000 1.370 69 L HN 0.635 nan 8.230 nan 0.000 0.416 70 A N 0.198 122.962 122.820 -0.093 0.000 2.401 70 A HA 0.325 4.645 4.320 -0.000 0.000 0.259 70 A C 1.041 178.607 177.584 -0.031 0.000 1.103 70 A CA -0.094 51.892 52.037 -0.086 0.000 0.789 70 A CB 0.510 19.356 19.000 -0.255 0.000 1.035 70 A HN 0.850 nan 8.150 nan 0.000 0.491 71 T N 1.729 116.273 114.554 -0.017 0.000 2.737 71 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 71 T C 1.523 176.054 174.700 -0.281 0.000 1.040 71 T CA 2.369 64.403 62.100 -0.109 0.000 1.142 71 T CB -0.228 68.582 68.868 -0.098 0.000 0.861 71 T HN 0.816 nan 8.240 nan 0.000 0.456 72 E N 0.492 120.434 120.200 -0.430 0.000 2.267 72 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 72 E C 1.878 178.169 176.600 -0.515 0.000 0.998 72 E CA 0.344 56.354 56.400 -0.649 0.000 0.830 72 E CB -0.335 28.506 29.700 -1.432 0.000 0.751 72 E HN 0.496 nan 8.360 nan 0.000 0.491 73 I N 0.573 120.913 120.570 -0.384 0.000 2.493 73 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 73 I C 1.530 177.496 176.117 -0.252 0.000 1.160 73 I CA 1.120 62.294 61.300 -0.210 0.000 1.445 73 I CB 0.086 38.008 38.000 -0.130 0.000 1.086 73 I HN 0.082 nan 8.210 nan 0.000 0.433 74 K N 0.065 120.230 120.400 -0.390 0.000 2.026 74 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 74 K C 2.031 178.523 176.600 -0.179 0.000 1.048 74 K CA 1.191 57.235 56.287 -0.405 0.000 0.929 74 K CB -0.141 32.071 32.500 -0.481 0.000 0.713 74 K HN 0.367 nan 8.250 nan 0.000 0.439 75 Q N 0.460 120.161 119.800 -0.165 0.000 2.163 75 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 75 Q C 1.697 177.661 176.000 -0.059 0.000 0.954 75 Q CA 1.240 56.984 55.803 -0.098 0.000 0.851 75 Q CB 0.288 28.966 28.738 -0.100 0.000 0.928 75 Q HN 0.450 nan 8.270 nan 0.000 0.459 76 Q N -0.259 119.507 119.800 -0.057 0.000 2.319 76 Q HA 0.096 4.436 4.340 -0.000 0.000 0.209 76 Q C 0.262 176.274 176.000 0.020 0.000 0.884 76 Q CA 0.006 55.812 55.803 0.005 0.000 0.938 76 Q CB 0.674 29.457 28.738 0.075 0.000 1.098 76 Q HN 0.042 nan 8.270 nan 0.000 0.517 77 N N 0.077 118.780 118.700 0.005 0.000 2.636 77 N HA 0.105 4.845 4.740 -0.000 0.000 0.287 77 N C -2.299 173.238 175.510 0.044 0.000 1.817 77 N CA -1.364 51.694 53.050 0.013 0.000 0.842 77 N CB 0.868 39.354 38.487 -0.002 0.000 1.353 77 N HN -0.078 nan 8.380 nan 0.000 0.500 78 P HA -0.153 nan 4.420 nan 0.000 0.218 78 P C 1.237 178.598 177.300 0.102 0.000 1.149 78 P CA 1.084 64.243 63.100 0.099 0.000 0.817 78 P CB 0.637 32.372 31.700 0.058 0.000 0.785 79 Q N -0.070 119.766 119.800 0.061 0.000 2.079 79 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 79 Q C 2.168 178.206 176.000 0.064 0.000 0.974 79 Q CA 1.160 56.993 55.803 0.050 0.000 0.840 79 Q CB -1.273 27.485 28.738 0.032 0.000 0.898 79 Q HN 0.143 nan 8.270 nan 0.000 0.430 80 L N -0.339 120.926 121.223 0.071 0.000 2.056 80 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 80 L C 2.423 179.377 176.870 0.140 0.000 1.078 80 L CA 1.953 56.845 54.840 0.087 0.000 0.749 80 L CB -0.611 41.465 42.059 0.027 0.000 0.901 80 L HN 0.491 nan 8.230 nan 0.000 0.433 81 H N -0.503 118.594 119.070 0.044 0.000 2.319 81 H HA -0.263 4.293 4.556 -0.000 0.000 0.297 81 H C 2.103 177.486 175.328 0.092 0.000 1.097 81 H CA 2.137 58.230 56.048 0.076 0.000 1.285 81 H CB 0.165 29.962 29.762 0.059 0.000 1.368 81 H HN 0.554 nan 8.280 nan 0.000 0.495 82 E N -0.379 119.783 120.200 -0.063 0.000 2.038 82 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 82 E C 2.110 178.691 176.600 -0.032 0.000 1.000 82 E CA 1.954 58.294 56.400 -0.100 0.000 0.803 82 E CB 0.059 29.745 29.700 -0.024 0.000 0.750 82 E HN 0.470 nan 8.360 nan 0.000 0.448 83 T N 1.496 116.068 114.554 0.031 0.000 2.759 83 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 83 T C 1.749 176.505 174.700 0.093 0.000 1.042 83 T CA 1.204 63.339 62.100 0.059 0.000 1.140 83 T CB -0.251 68.662 68.868 0.075 0.000 0.864 83 T HN 0.123 nan 8.240 nan 0.000 0.455 84 L N 0.734 122.031 121.223 0.124 0.000 2.056 84 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 84 L C 2.127 179.070 176.870 0.122 0.000 1.078 84 L CA 1.448 56.398 54.840 0.182 0.000 0.749 84 L CB -0.738 41.486 42.059 0.275 0.000 0.901 84 L HN 0.232 nan 8.230 nan 0.000 0.433 85 L N -1.109 120.125 121.223 0.018 0.000 2.046 85 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 85 L C 2.362 179.229 176.870 -0.004 0.000 1.077 85 L CA 1.799 56.626 54.840 -0.022 0.000 0.747 85 L CB -0.965 41.019 42.059 -0.126 0.000 0.896 85 L HN 0.274 nan 8.230 nan 0.000 0.432 86 T N -2.059 112.499 114.554 0.006 0.000 2.684 86 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 86 T C 1.811 176.524 174.700 0.021 0.000 1.036 86 T CA 1.808 63.913 62.100 0.009 0.000 1.148 86 T CB -0.323 68.558 68.868 0.023 0.000 0.863 86 T HN 0.429 nan 8.240 nan 0.000 0.436 87 H N 0.982 120.038 119.070 -0.024 0.000 2.321 87 H HA 0.073 4.629 4.556 -0.000 0.000 0.300 87 H C 2.032 177.333 175.328 -0.045 0.000 1.087 87 H CA 1.390 57.418 56.048 -0.032 0.000 1.319 87 H CB -0.619 29.134 29.762 -0.014 0.000 1.379 87 H HN 0.256 nan 8.280 nan 0.000 0.501 88 L N 0.252 121.402 121.223 -0.122 0.000 2.131 88 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 88 L C 2.632 179.405 176.870 -0.162 0.000 1.092 88 L CA 1.734 56.476 54.840 -0.164 0.000 0.759 88 L CB -0.452 41.589 42.059 -0.030 0.000 0.903 88 L HN 0.522 nan 8.230 nan 0.000 0.435 89 E N 0.116 120.244 120.200 -0.121 0.000 2.072 89 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 89 E C 2.100 178.596 176.600 -0.173 0.000 0.985 89 E CA 1.219 57.553 56.400 -0.110 0.000 0.801 89 E CB 0.025 29.682 29.700 -0.071 0.000 0.750 89 E HN 0.552 nan 8.360 nan 0.000 0.452 90 Q N 0.061 119.719 119.800 -0.237 0.000 2.123 90 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 90 Q C 2.303 177.985 176.000 -0.529 0.000 0.966 90 Q CA 0.938 56.513 55.803 -0.380 0.000 0.845 90 Q CB -0.057 28.485 28.738 -0.327 0.000 0.907 90 Q HN 0.267 nan 8.270 nan 0.000 0.439 91 L N 1.566 122.528 121.223 -0.436 0.000 1.994 91 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 91 L C 2.519 179.286 176.870 -0.173 0.000 1.071 91 L CA 2.161 56.807 54.840 -0.323 0.000 0.745 91 L CB -0.738 41.098 42.059 -0.372 0.000 0.892 91 L HN 0.284 nan 8.230 nan 0.000 0.431 92 Q N -1.366 118.344 119.800 -0.150 0.000 2.124 92 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 92 Q C 2.030 177.996 176.000 -0.056 0.000 0.977 92 Q CA 1.919 57.675 55.803 -0.079 0.000 0.850 92 Q CB -0.593 28.107 28.738 -0.063 0.000 0.901 92 Q HN 0.669 nan 8.270 nan 0.000 0.429 93 Q N 0.166 119.910 119.800 -0.094 0.000 2.050 93 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 93 Q C 1.953 177.996 176.000 0.071 0.000 0.980 93 Q CA 1.854 57.635 55.803 -0.037 0.000 0.840 93 Q CB -0.153 28.541 28.738 -0.073 0.000 0.898 93 Q HN 0.710 nan 8.270 nan 0.000 0.424 94 H N -0.232 118.816 119.070 -0.037 0.000 2.389 94 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 94 H C 1.983 177.295 175.328 -0.026 0.000 1.081 94 H CA 0.731 56.762 56.048 -0.029 0.000 1.345 94 H CB 0.251 29.994 29.762 -0.031 0.000 1.393 94 H HN 0.296 nan 8.280 nan 0.000 0.520 95 Q N -0.245 119.607 119.800 0.087 0.000 2.311 95 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 95 Q C 1.272 177.285 176.000 0.022 0.000 0.954 95 Q CA 0.542 56.367 55.803 0.037 0.000 0.885 95 Q CB 0.637 29.382 28.738 0.011 0.000 0.963 95 Q HN 0.641 nan 8.270 nan 0.000 0.471 96 G N 2.305 111.119 108.800 0.022 0.000 2.160 96 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 96 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 96 G C -0.188 174.712 174.900 0.001 0.000 1.022 96 G CA 0.526 45.633 45.100 0.012 0.000 0.741 96 G HN 0.462 nan 8.290 nan 0.000 0.508 97 N N -1.256 117.442 118.700 -0.003 0.000 3.283 97 N HA 0.782 5.522 4.740 -0.000 0.000 0.338 97 N C -0.691 174.813 175.510 -0.010 0.000 1.517 97 N CA -0.061 52.985 53.050 -0.006 0.000 0.733 97 N CB 1.343 39.826 38.487 -0.006 0.000 1.797 97 N HN 0.458 nan 8.380 nan 0.000 0.637 98 T N -0.130 114.420 114.554 -0.006 0.000 2.906 98 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 98 T C -0.753 173.945 174.700 -0.004 0.000 1.002 98 T CA -0.716 61.379 62.100 -0.007 0.000 0.988 98 T CB -0.414 68.453 68.868 -0.002 0.000 0.972 98 T HN 0.419 nan 8.240 nan 0.000 0.447 99 I N 5.106 125.669 120.570 -0.011 0.000 2.396 99 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 99 I C 0.671 176.787 176.117 -0.002 0.000 1.056 99 I CA -0.493 60.803 61.300 -0.008 0.000 1.365 99 I CB 0.828 38.817 38.000 -0.019 0.000 1.407 99 I HN 0.465 nan 8.210 nan 0.000 0.509 100 K N 6.458 126.859 120.400 0.003 0.000 2.297 100 K HA 0.414 4.734 4.320 -0.000 0.000 0.286 100 K C -0.808 175.784 176.600 -0.014 0.000 1.053 100 K CA -0.442 55.847 56.287 0.003 0.000 0.940 100 K CB 0.951 33.455 32.500 0.007 0.000 1.019 100 K HN 0.342 nan 8.250 nan 0.000 0.475 101 I N 2.273 122.831 120.570 -0.020 0.000 2.377 101 I HA 0.167 4.337 4.170 -0.000 0.000 0.293 101 I C -0.049 175.990 176.117 -0.130 0.000 0.987 101 I CA 0.200 61.447 61.300 -0.088 0.000 1.185 101 I CB 1.730 39.692 38.000 -0.063 0.000 1.341 101 I HN 0.640 nan 8.210 nan 0.000 0.455 102 S N 4.471 120.019 115.700 -0.253 0.000 2.618 102 S HA 0.770 5.240 4.470 -0.000 0.000 0.277 102 S C -1.386 172.969 174.600 -0.409 0.000 1.138 102 S CA -0.857 57.220 58.200 -0.205 0.000 0.844 102 S CB 1.398 64.573 63.200 -0.040 0.000 1.127 102 S HN 0.298 nan 8.310 nan 0.000 0.474 103 Y N 0.654 120.989 120.300 0.059 0.000 2.391 103 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 103 Y C 0.703 176.631 175.900 0.046 0.000 0.965 103 Y CA -0.488 57.641 58.100 0.048 0.000 1.067 103 Y CB 2.465 40.926 38.460 0.002 0.000 1.199 103 Y HN 1.025 nan 8.280 nan 0.000 0.450 104 T N -2.429 112.244 114.554 0.198 0.000 2.888 104 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 104 T C -0.008 174.767 174.700 0.124 0.000 1.063 104 T CA -0.945 61.241 62.100 0.143 0.000 1.010 104 T CB 1.283 70.231 68.868 0.134 0.000 1.214 104 T HN 0.634 nan 8.240 nan 0.000 0.533 105 T N -1.029 113.578 114.554 0.088 0.000 2.903 105 T HA 0.111 4.461 4.350 -0.000 0.000 0.314 105 T C 1.086 175.866 174.700 0.134 0.000 1.078 105 T CA 0.292 62.435 62.100 0.072 0.000 1.114 105 T CB 0.290 69.191 68.868 0.054 0.000 0.987 105 T HN 0.861 nan 8.240 nan 0.000 0.548 106 H N 0.947 120.020 119.070 0.005 0.000 2.387 106 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 106 H C 1.997 177.422 175.328 0.161 0.000 1.099 106 H CA 2.199 58.285 56.048 0.063 0.000 1.315 106 H CB -0.044 29.742 29.762 0.040 0.000 1.380 106 H HN 0.700 nan 8.280 nan 0.000 0.513 107 E N 0.142 120.372 120.200 0.051 0.000 2.085 107 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 107 E C 2.208 178.810 176.600 0.002 0.000 0.994 107 E CA 1.265 57.663 56.400 -0.004 0.000 0.801 107 E CB -0.261 29.460 29.700 0.035 0.000 0.743 107 E HN 0.517 nan 8.360 nan 0.000 0.453 108 Q N -0.038 119.790 119.800 0.047 0.000 2.123 108 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 108 Q C 1.944 177.978 176.000 0.058 0.000 0.966 108 Q CA 0.874 56.703 55.803 0.044 0.000 0.845 108 Q CB -0.577 28.193 28.738 0.053 0.000 0.907 108 Q HN 0.275 nan 8.270 nan 0.000 0.439 109 F N 0.881 120.800 119.950 -0.052 0.000 2.069 109 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 109 F C 1.802 177.554 175.800 -0.080 0.000 1.113 109 F CA 1.895 59.868 58.000 -0.044 0.000 1.214 109 F CB -0.004 38.998 39.000 0.004 0.000 0.978 109 F HN 0.022 nan 8.300 nan 0.000 0.474 110 K N 0.179 120.618 120.400 0.065 0.000 2.103 110 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 110 K C 2.053 178.608 176.600 -0.074 0.000 1.048 110 K CA 1.802 58.074 56.287 -0.025 0.000 0.930 110 K CB -0.176 32.274 32.500 -0.083 0.000 0.716 110 K HN 0.258 nan 8.250 nan 0.000 0.444 111 K N 0.704 121.066 120.400 -0.062 0.000 2.057 111 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 111 K C 2.000 178.544 176.600 -0.093 0.000 1.049 111 K CA 1.143 57.394 56.287 -0.060 0.000 0.931 111 K CB -0.099 32.378 32.500 -0.038 0.000 0.714 111 K HN 0.077 nan 8.250 nan 0.000 0.440 112 L N 0.861 122.000 121.223 -0.139 0.000 2.131 112 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 112 L C 2.577 179.323 176.870 -0.207 0.000 1.092 112 L CA 1.482 56.217 54.840 -0.176 0.000 0.759 112 L CB -1.006 40.923 42.059 -0.217 0.000 0.903 112 L HN 0.399 nan 8.230 nan 0.000 0.435 113 T N -2.757 111.644 114.554 -0.255 0.000 2.929 113 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 113 T C 1.879 176.517 174.700 -0.104 0.000 1.085 113 T CA 0.860 62.842 62.100 -0.196 0.000 1.125 113 T CB -0.306 68.464 68.868 -0.163 0.000 0.874 113 T HN 0.320 nan 8.240 nan 0.000 0.494 114 A N 1.938 124.707 122.820 -0.085 0.000 2.070 114 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 114 A C 1.907 179.460 177.584 -0.051 0.000 1.159 114 A CA 1.437 53.441 52.037 -0.054 0.000 0.656 114 A CB -0.402 18.572 19.000 -0.044 0.000 0.800 114 A HN 0.534 nan 8.150 nan 0.000 0.453 115 D N -0.300 120.061 120.400 -0.066 0.000 2.349 115 D HA 0.071 4.711 4.640 -0.000 0.000 0.214 115 D C 0.950 177.216 176.300 -0.057 0.000 1.063 115 D CA 0.721 54.687 54.000 -0.058 0.000 0.847 115 D CB 0.073 40.835 40.800 -0.063 0.000 0.933 115 D HN 0.517 nan 8.370 nan 0.000 0.513 116 S N 0.063 115.726 115.700 -0.063 0.000 2.614 116 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 116 S C 1.255 175.835 174.600 -0.033 0.000 1.303 116 S CA -0.492 57.677 58.200 -0.053 0.000 1.000 116 S CB 1.948 65.113 63.200 -0.058 0.000 0.935 116 S HN -0.165 nan 8.310 nan 0.000 0.551 117 Q N 0.314 120.100 119.800 -0.025 0.000 2.187 117 Q HA 0.291 4.631 4.340 -0.000 0.000 0.199 117 Q C 0.665 176.659 176.000 -0.009 0.000 0.957 117 Q CA 1.234 57.028 55.803 -0.015 0.000 0.857 117 Q CB -0.316 28.415 28.738 -0.011 0.000 0.929 117 Q HN 0.897 nan 8.270 nan 0.000 0.453 118 A N -0.545 122.270 122.820 -0.007 0.000 2.605 118 A HA 0.564 4.884 4.320 -0.000 0.000 0.294 118 A C -1.388 176.200 177.584 0.007 0.000 1.062 118 A CA -0.615 51.423 52.037 0.001 0.000 0.682 118 A CB 1.516 20.519 19.000 0.004 0.000 1.278 118 A HN -0.074 nan 8.150 nan 0.000 0.410 119 V N 1.997 121.920 119.914 0.016 0.000 2.384 119 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 119 V C -0.425 175.693 176.094 0.040 0.000 1.020 119 V CA -0.159 62.162 62.300 0.035 0.000 0.850 119 V CB 1.286 33.135 31.823 0.045 0.000 0.987 119 V HN 0.655 nan 8.190 nan 0.000 0.436 120 I N 5.312 125.910 120.570 0.047 0.000 2.297 120 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 120 I C 0.520 176.674 176.117 0.061 0.000 1.033 120 I CA -0.224 61.100 61.300 0.040 0.000 1.253 120 I CB 0.772 38.786 38.000 0.024 0.000 1.396 120 I HN 0.542 nan 8.210 nan 0.000 0.476 121 R N 5.700 126.233 120.500 0.056 0.000 2.234 121 R HA 0.355 4.695 4.340 -0.000 0.000 0.324 121 R C 0.120 176.457 176.300 0.063 0.000 1.054 121 R CA -0.233 55.909 56.100 0.069 0.000 0.912 121 R CB 0.994 31.326 30.300 0.054 0.000 1.030 121 R HN 0.797 nan 8.270 nan 0.000 0.455 122 S N 2.195 117.948 115.700 0.088 0.000 2.738 122 S HA 0.371 4.841 4.470 -0.000 0.000 0.284 122 S C 0.936 175.577 174.600 0.069 0.000 1.146 122 S CA -0.453 57.796 58.200 0.080 0.000 0.997 122 S CB 1.688 64.964 63.200 0.127 0.000 1.081 122 S HN 0.685 nan 8.310 nan 0.000 0.553 123 G N -0.687 108.147 108.800 0.057 0.000 3.233 123 G HA2 0.185 4.145 3.960 -0.000 0.000 0.227 123 G HA3 0.185 4.145 3.960 -0.000 0.000 0.227 123 G C 0.176 175.101 174.900 0.042 0.000 1.175 123 G CA -0.261 44.863 45.100 0.041 0.000 0.781 123 G HN 0.746 nan 8.290 nan 0.000 0.542 124 E N -0.350 119.891 120.200 0.068 0.000 2.415 124 E HA 0.175 4.525 4.350 -0.000 0.000 0.263 124 E C 0.659 177.262 176.600 0.004 0.000 0.995 124 E CA -0.042 56.392 56.400 0.056 0.000 0.915 124 E CB 0.479 30.245 29.700 0.112 0.000 0.951 124 E HN 0.042 nan 8.360 nan 0.000 0.449 125 C N 3.390 122.681 119.300 -0.016 0.000 3.070 125 C HA 0.203 4.663 4.460 -0.000 0.000 0.280 125 C C 0.623 175.569 174.990 -0.074 0.000 1.264 125 C CA 0.384 59.376 59.018 -0.043 0.000 1.690 125 C CB -1.171 26.551 27.740 -0.030 0.000 2.049 125 C HN 0.774 nan 8.230 nan 0.000 0.636 126 S N 2.190 117.844 115.700 -0.076 0.000 2.600 126 S HA 0.407 4.877 4.470 -0.000 0.000 0.265 126 S C -2.900 171.605 174.600 -0.159 0.000 1.325 126 S CA -0.590 57.553 58.200 -0.095 0.000 1.002 126 S CB -0.001 63.156 63.200 -0.071 0.000 0.921 126 S HN 0.164 nan 8.310 nan 0.000 0.554 127 P HA 0.293 nan 4.420 nan 0.000 0.279 127 P C -0.777 176.376 177.300 -0.244 0.000 1.239 127 P CA -0.136 62.779 63.100 -0.308 0.000 0.789 127 P CB -0.313 31.259 31.700 -0.214 0.000 0.933 128 Y N -0.534 119.606 120.300 -0.267 0.000 3.825 128 Y HA -0.234 4.316 4.550 -0.000 0.000 0.221 128 Y C 0.890 176.576 175.900 -0.356 0.000 1.195 128 Y CA 0.644 58.543 58.100 -0.335 0.000 1.699 128 Y CB -2.647 35.612 38.460 -0.334 0.000 1.531 128 Y HN 0.448 nan 8.280 nan 0.000 0.640 129 A N 1.125 123.755 122.820 -0.316 0.000 3.063 129 A HA 0.450 4.770 4.320 -0.000 0.000 0.263 129 A C 0.245 177.489 177.584 -0.567 0.000 1.736 129 A CA -0.205 51.427 52.037 -0.674 0.000 1.408 129 A CB -0.364 18.215 19.000 -0.700 0.000 1.108 129 A HN 0.359 nan 8.150 nan 0.000 0.621 130 N N 0.155 118.688 118.700 -0.277 0.000 2.310 130 N HA 0.467 5.207 4.740 -0.000 0.000 0.292 130 N C -1.706 173.988 175.510 0.306 0.000 1.049 130 N CA -0.331 52.793 53.050 0.123 0.000 0.849 130 N CB 2.410 40.933 38.487 0.059 0.000 1.532 130 N HN 0.200 nan 8.380 nan 0.000 0.479 131 V N 2.528 122.793 119.914 0.585 0.000 2.841 131 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 131 V C -1.028 175.306 176.094 0.400 0.000 1.090 131 V CA -0.737 61.877 62.300 0.524 0.000 0.930 131 V CB 2.030 34.115 31.823 0.437 0.000 1.014 131 V HN 0.553 nan 8.190 nan 0.000 0.425 132 I N 7.063 127.793 120.570 0.267 0.000 2.304 132 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 132 I C -0.406 175.743 176.117 0.053 0.000 1.018 132 I CA -0.291 61.036 61.300 0.044 0.000 1.260 132 I CB 1.206 39.123 38.000 -0.139 0.000 1.390 132 I HN 0.380 nan 8.210 nan 0.000 0.475 133 L N 6.125 127.372 121.223 0.041 0.000 2.307 133 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 133 L C -0.632 176.242 176.870 0.008 0.000 1.051 133 L CA -0.564 54.295 54.840 0.032 0.000 0.804 133 L CB 1.475 43.556 42.059 0.036 0.000 1.197 133 L HN 0.617 nan 8.230 nan 0.000 0.431 134 C N 2.704 122.007 119.300 0.006 0.000 2.303 134 C HA 0.674 5.134 4.460 -0.000 0.000 0.326 134 C C 0.822 175.825 174.990 0.022 0.000 1.285 134 C CA -1.038 57.979 59.018 -0.002 0.000 1.675 134 C CB 0.691 28.422 27.740 -0.014 0.000 2.289 134 C HN 0.864 nan 8.230 nan 0.000 0.512 135 A N 2.863 125.700 122.820 0.028 0.000 2.409 135 A HA 0.728 5.048 4.320 -0.000 0.000 0.267 135 A C 0.473 178.148 177.584 0.151 0.000 1.127 135 A CA 0.317 52.393 52.037 0.064 0.000 0.795 135 A CB -0.082 18.951 19.000 0.055 0.000 1.061 135 A HN 1.433 nan 8.150 nan 0.000 0.502 136 G N 0.083 108.968 108.800 0.142 0.000 2.616 136 G HA2 0.649 4.609 3.960 -0.000 0.000 0.294 136 G HA3 0.649 4.609 3.960 -0.000 0.000 0.294 136 G C -0.922 173.994 174.900 0.027 0.000 1.489 136 G CA 0.201 45.409 45.100 0.180 0.000 0.836 136 G HN 1.985 nan 8.290 nan 0.000 0.527 137 V N -1.972 117.899 119.914 -0.071 0.000 3.158 137 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 137 V C 0.322 176.354 176.094 -0.103 0.000 1.181 137 V CA -0.611 61.648 62.300 -0.067 0.000 1.054 137 V CB 1.237 33.023 31.823 -0.061 0.000 1.085 137 V HN 0.922 nan 8.190 nan 0.000 0.446 138 T N 0.000 114.515 114.554 -0.066 0.000 3.816 138 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 138 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 138 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658