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 2gqq_1_D DATA FIRST_RESID 12 DATA SEQUENCE LDRIDRNILN ELQKDGRISN VELSKRVGLS PTPCLERVRR LERQGFIQGY DATA SEQUENCE TALLNPHYLD ASLLVFVEIT LNRGAPDVFE QFNTAVQKLE EIQECHLVSG DATA SEQUENCE DFDYLLKTRV PDMSAYRKLL GETLLRLPGV NDTRTYVVME EVKQSNRLVI DATA SEQUENCE KTR 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.865 176.870 -0.009 0.000 1.165 12 L CA 0.000 54.849 54.840 0.016 0.000 0.813 12 L CB 0.000 42.095 42.059 0.060 0.000 0.961 13 D N 2.763 123.139 120.400 -0.040 0.000 2.487 13 D HA 0.083 4.722 4.640 -0.000 0.000 0.243 13 D C 1.375 177.660 176.300 -0.024 0.000 1.154 13 D CA 0.919 54.897 54.000 -0.036 0.000 0.876 13 D CB 1.342 42.108 40.800 -0.056 0.000 1.161 13 D HN 0.742 nan 8.370 nan 0.000 0.478 14 R N 3.804 124.297 120.500 -0.011 0.000 2.081 14 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 14 R C 2.526 178.822 176.300 -0.006 0.000 1.131 14 R CA 2.186 58.284 56.100 -0.004 0.000 0.960 14 R CB -1.801 28.499 30.300 -0.000 0.000 0.856 14 R HN 0.651 nan 8.270 nan 0.000 0.436 15 I N 1.126 121.689 120.570 -0.012 0.000 2.286 15 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 15 I C 2.160 178.267 176.117 -0.017 0.000 1.115 15 I CA 2.575 63.868 61.300 -0.012 0.000 1.392 15 I CB -1.002 36.989 38.000 -0.014 0.000 1.065 15 I HN 0.481 nan 8.210 nan 0.000 0.418 16 D N 0.502 120.881 120.400 -0.034 0.000 2.077 16 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 16 D C 2.573 178.857 176.300 -0.027 0.000 0.986 16 D CA 2.431 56.398 54.000 -0.054 0.000 0.829 16 D CB -0.355 40.377 40.800 -0.115 0.000 0.983 16 D HN 0.531 nan 8.370 nan 0.000 0.453 17 R N 0.326 120.818 120.500 -0.013 0.000 2.170 17 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 17 R C 1.937 178.250 176.300 0.022 0.000 1.145 17 R CA 2.255 58.367 56.100 0.020 0.000 0.984 17 R CB -2.362 27.954 30.300 0.026 0.000 0.869 17 R HN 0.529 nan 8.270 nan 0.000 0.455 18 N N 0.087 118.794 118.700 0.012 0.000 2.333 18 N HA 0.191 4.931 4.740 -0.000 0.000 0.178 18 N C 2.414 177.936 175.510 0.019 0.000 1.018 18 N CA 2.070 55.129 53.050 0.015 0.000 0.882 18 N CB -0.652 37.841 38.487 0.009 0.000 0.984 18 N HN 0.764 nan 8.380 nan 0.000 0.434 19 I N 0.448 121.027 120.570 0.014 0.000 2.202 19 I HA 0.114 4.284 4.170 -0.000 0.000 0.242 19 I C 2.642 178.783 176.117 0.040 0.000 1.091 19 I CA 1.279 62.592 61.300 0.023 0.000 1.368 19 I CB -1.288 36.719 38.000 0.011 0.000 1.058 19 I HN 0.508 nan 8.210 nan 0.000 0.410 20 L N 0.014 121.261 121.223 0.040 0.000 1.971 20 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 20 L C 2.621 179.521 176.870 0.051 0.000 1.072 20 L CA 2.701 57.575 54.840 0.056 0.000 0.758 20 L CB -1.049 41.054 42.059 0.073 0.000 0.889 20 L HN 0.725 nan 8.230 nan 0.000 0.433 21 N N -0.532 118.193 118.700 0.043 0.000 2.021 21 N HA -0.257 4.483 4.740 -0.000 0.000 0.198 21 N C 1.854 177.387 175.510 0.038 0.000 1.041 21 N CA 1.509 54.581 53.050 0.037 0.000 0.862 21 N CB 0.101 38.606 38.487 0.031 0.000 1.048 21 N HN 0.262 nan 8.380 nan 0.000 0.427 22 E N 0.651 120.874 120.200 0.037 0.000 2.070 22 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 22 E C 2.047 178.678 176.600 0.051 0.000 1.004 22 E CA 0.707 57.130 56.400 0.038 0.000 0.805 22 E CB -0.569 29.151 29.700 0.032 0.000 0.744 22 E HN 0.370 nan 8.360 nan 0.000 0.451 23 L N 1.415 122.678 121.223 0.067 0.000 2.046 23 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 23 L C 2.546 179.472 176.870 0.093 0.000 1.077 23 L CA 1.793 56.694 54.840 0.103 0.000 0.747 23 L CB -0.699 41.444 42.059 0.141 0.000 0.896 23 L HN 0.177 nan 8.230 nan 0.000 0.432 24 Q N -0.465 119.372 119.800 0.063 0.000 2.084 24 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 24 Q C 2.258 178.286 176.000 0.047 0.000 0.978 24 Q CA 2.513 58.344 55.803 0.046 0.000 0.844 24 Q CB -0.023 28.735 28.738 0.033 0.000 0.898 24 Q HN 0.518 nan 8.270 nan 0.000 0.426 25 K N 0.524 120.951 120.400 0.044 0.000 2.097 25 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 25 K C 0.628 177.254 176.600 0.044 0.000 1.049 25 K CA 1.719 58.029 56.287 0.039 0.000 0.933 25 K CB -0.112 32.408 32.500 0.033 0.000 0.717 25 K HN 0.533 nan 8.250 nan 0.000 0.442 26 D N -2.968 117.465 120.400 0.054 0.000 2.484 26 D HA 0.221 4.861 4.640 -0.000 0.000 0.206 26 D C 0.483 176.828 176.300 0.076 0.000 1.322 26 D CA 0.365 54.400 54.000 0.057 0.000 0.913 26 D CB 1.023 41.847 40.800 0.040 0.000 1.559 26 D HN 0.058 nan 8.370 nan 0.000 0.565 27 G N 2.358 111.224 108.800 0.110 0.000 2.595 27 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.213 27 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.213 27 G C 1.353 176.284 174.900 0.051 0.000 1.141 27 G CA 0.030 45.222 45.100 0.153 0.000 0.806 27 G HN 0.334 nan 8.290 nan 0.000 0.530 28 R N 0.912 121.433 120.500 0.035 0.000 2.241 28 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 28 R C 1.481 177.771 176.300 -0.017 0.000 1.101 28 R CA -0.023 56.073 56.100 -0.007 0.000 0.995 28 R CB -0.773 29.530 30.300 0.006 0.000 0.870 28 R HN 0.473 nan 8.270 nan 0.000 0.463 29 I N 0.694 121.264 120.570 0.000 0.000 2.948 29 I HA -0.030 4.140 4.170 -0.000 0.000 0.290 29 I C 0.244 176.350 176.117 -0.019 0.000 1.226 29 I CA -0.177 61.121 61.300 -0.003 0.000 1.413 29 I CB -0.197 37.808 38.000 0.009 0.000 1.352 29 I HN -0.039 nan 8.210 nan 0.000 0.597 30 S N 4.511 120.200 115.700 -0.018 0.000 2.603 30 S HA 0.113 4.583 4.470 -0.000 0.000 0.268 30 S C 1.017 175.605 174.600 -0.019 0.000 1.317 30 S CA -0.148 58.037 58.200 -0.024 0.000 1.012 30 S CB 1.003 64.191 63.200 -0.019 0.000 0.926 30 S HN 0.846 nan 8.310 nan 0.000 0.539 31 N N 0.227 118.913 118.700 -0.023 0.000 2.188 31 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 31 N C 1.688 177.192 175.510 -0.010 0.000 1.018 31 N CA 1.174 54.215 53.050 -0.016 0.000 0.858 31 N CB -0.162 38.313 38.487 -0.019 0.000 0.989 31 N HN 0.509 nan 8.380 nan 0.000 0.426 32 V N 0.977 120.884 119.914 -0.011 0.000 2.469 32 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 32 V C 2.142 178.233 176.094 -0.005 0.000 1.064 32 V CA 2.152 64.447 62.300 -0.008 0.000 1.066 32 V CB -0.408 31.410 31.823 -0.008 0.000 0.667 32 V HN 0.353 nan 8.190 nan 0.000 0.461 33 E N -0.028 120.169 120.200 -0.005 0.000 2.057 33 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 33 E C 2.180 178.781 176.600 0.002 0.000 0.969 33 E CA 1.639 58.039 56.400 -0.001 0.000 0.812 33 E CB -0.444 29.256 29.700 -0.001 0.000 0.777 33 E HN 0.488 nan 8.360 nan 0.000 0.455 34 L N 0.753 121.978 121.223 0.003 0.000 2.261 34 L HA -0.130 4.210 4.340 -0.000 0.000 0.216 34 L C 2.467 179.340 176.870 0.006 0.000 1.114 34 L CA 2.626 57.471 54.840 0.008 0.000 0.777 34 L CB -1.961 40.105 42.059 0.011 0.000 0.910 34 L HN 0.427 nan 8.230 nan 0.000 0.440 35 S N -0.943 114.758 115.700 0.001 0.000 2.395 35 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 35 S C 2.406 177.006 174.600 0.001 0.000 1.027 35 S CA 1.405 59.605 58.200 -0.000 0.000 0.965 35 S CB -0.543 62.655 63.200 -0.003 0.000 0.812 35 S HN 0.912 nan 8.310 nan 0.000 0.482 36 K N 2.069 122.469 120.400 0.001 0.000 2.148 36 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 36 K C 2.265 178.866 176.600 0.003 0.000 1.050 36 K CA 1.182 57.470 56.287 0.001 0.000 0.942 36 K CB -0.814 31.687 32.500 0.001 0.000 0.724 36 K HN 0.373 nan 8.250 nan 0.000 0.446 37 R N 0.101 120.604 120.500 0.005 0.000 2.066 37 R HA -0.029 4.310 4.340 -0.000 0.000 0.232 37 R C 2.223 178.527 176.300 0.006 0.000 1.131 37 R CA 1.568 57.672 56.100 0.007 0.000 0.955 37 R CB -0.751 29.555 30.300 0.010 0.000 0.851 37 R HN 0.355 nan 8.270 nan 0.000 0.432 38 V N 0.129 120.046 119.914 0.005 0.000 3.573 38 V HA 0.113 4.233 4.120 -0.000 0.000 0.270 38 V C 0.926 177.021 176.094 0.001 0.000 1.221 38 V CA 0.668 62.970 62.300 0.003 0.000 1.163 38 V CB -0.869 30.956 31.823 0.002 0.000 0.847 38 V HN 0.608 nan 8.190 nan 0.000 0.468 39 G N 1.876 110.677 108.800 0.001 0.000 2.422 39 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.290 39 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.290 39 G C -0.672 174.228 174.900 -0.001 0.000 1.059 39 G CA 0.401 45.501 45.100 0.000 0.000 1.242 39 G HN 0.919 nan 8.290 nan 0.000 0.520 40 L N -2.287 118.935 121.223 -0.002 0.000 2.724 40 L HA 0.875 5.215 4.340 -0.000 0.000 0.258 40 L C 0.188 177.056 176.870 -0.003 0.000 0.967 40 L CA -0.742 54.096 54.840 -0.003 0.000 0.891 40 L CB 0.807 42.864 42.059 -0.004 0.000 1.456 40 L HN 0.618 nan 8.230 nan 0.000 0.416 41 S N 0.893 116.590 115.700 -0.004 0.000 2.563 41 S HA 0.367 4.837 4.470 -0.000 0.000 0.284 41 S C -1.517 173.081 174.600 -0.005 0.000 1.331 41 S CA -0.097 58.101 58.200 -0.004 0.000 1.047 41 S CB 0.665 63.862 63.200 -0.004 0.000 0.859 41 S HN 0.691 nan 8.310 nan 0.000 0.514 42 P HA -0.148 nan 4.420 nan 0.000 0.209 42 P C 1.616 178.912 177.300 -0.007 0.000 1.167 42 P CA 2.116 65.213 63.100 -0.006 0.000 0.941 42 P CB -0.352 31.344 31.700 -0.007 0.000 0.787 43 T N -0.557 113.993 114.554 -0.007 0.000 2.592 43 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 43 T C -0.585 174.111 174.700 -0.007 0.000 1.060 43 T CA 3.125 65.221 62.100 -0.007 0.000 1.167 43 T CB -2.182 66.683 68.868 -0.006 0.000 0.863 43 T HN 0.207 nan 8.240 nan 0.000 0.431 44 P HA -0.174 nan 4.420 nan 0.000 0.218 44 P C 1.621 178.915 177.300 -0.009 0.000 1.132 44 P CA 1.373 64.468 63.100 -0.008 0.000 0.968 44 P CB -0.216 31.480 31.700 -0.007 0.000 0.783 45 C N -1.923 117.372 119.300 -0.009 0.000 2.673 45 C HA 0.150 4.610 4.460 -0.000 0.000 0.264 45 C C 2.464 177.450 174.990 -0.007 0.000 1.304 45 C CA -0.410 58.602 59.018 -0.010 0.000 1.727 45 C CB -1.942 25.793 27.740 -0.009 0.000 1.932 45 C HN 0.266 nan 8.230 nan 0.000 0.563 46 L N 1.818 123.038 121.223 -0.006 0.000 2.191 46 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 46 L C 2.299 179.167 176.870 -0.004 0.000 1.103 46 L CA 2.648 57.485 54.840 -0.005 0.000 0.769 46 L CB -1.004 41.050 42.059 -0.008 0.000 0.908 46 L HN 0.518 nan 8.230 nan 0.000 0.438 47 E N -0.087 120.110 120.200 -0.006 0.000 2.371 47 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 47 E C 2.260 178.855 176.600 -0.009 0.000 1.012 47 E CA 1.029 57.425 56.400 -0.005 0.000 0.860 47 E CB -0.760 28.936 29.700 -0.007 0.000 0.811 47 E HN 0.658 nan 8.360 nan 0.000 0.502 48 R N 0.457 120.949 120.500 -0.013 0.000 2.075 48 R HA 0.167 4.507 4.340 -0.000 0.000 0.226 48 R C 2.806 179.093 176.300 -0.023 0.000 1.114 48 R CA 1.559 57.643 56.100 -0.026 0.000 0.972 48 R CB -1.580 28.701 30.300 -0.031 0.000 0.869 48 R HN 0.882 nan 8.270 nan 0.000 0.437 49 V N -2.044 117.869 119.914 -0.001 0.000 2.913 49 V HA 0.024 4.144 4.120 -0.000 0.000 0.260 49 V C 2.590 178.712 176.094 0.045 0.000 1.098 49 V CA 1.955 64.270 62.300 0.026 0.000 1.121 49 V CB -1.158 30.692 31.823 0.045 0.000 0.714 49 V HN 0.647 nan 8.190 nan 0.000 0.487 50 R N 2.387 122.902 120.500 0.026 0.000 2.062 50 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 50 R C 2.488 178.806 176.300 0.030 0.000 1.125 50 R CA 1.581 57.702 56.100 0.033 0.000 0.966 50 R CB -1.189 29.122 30.300 0.017 0.000 0.861 50 R HN 0.838 nan 8.270 nan 0.000 0.433 51 R N 0.094 120.598 120.500 0.006 0.000 2.189 51 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 51 R C 2.049 178.339 176.300 -0.016 0.000 1.074 51 R CA 1.185 57.283 56.100 -0.003 0.000 0.991 51 R CB -0.582 29.704 30.300 -0.023 0.000 0.883 51 R HN 0.290 nan 8.270 nan 0.000 0.457 52 L N 1.603 122.806 121.223 -0.033 0.000 2.275 52 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 52 L C 1.623 178.522 176.870 0.049 0.000 1.119 52 L CA 1.632 56.429 54.840 -0.072 0.000 0.790 52 L CB -0.114 41.906 42.059 -0.065 0.000 0.919 52 L HN 0.243 nan 8.230 nan 0.000 0.443 53 E N -1.072 119.175 120.200 0.078 0.000 2.035 53 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 53 E C 2.374 179.035 176.600 0.102 0.000 0.966 53 E CA 0.872 57.338 56.400 0.111 0.000 0.823 53 E CB -0.317 29.466 29.700 0.137 0.000 0.791 53 E HN 0.390 nan 8.360 nan 0.000 0.459 54 R N 1.399 121.947 120.500 0.080 0.000 2.140 54 R HA -0.285 4.055 4.340 -0.000 0.000 0.250 54 R C 2.015 178.367 176.300 0.085 0.000 1.150 54 R CA 2.374 58.515 56.100 0.069 0.000 0.966 54 R CB -1.665 28.664 30.300 0.049 0.000 0.869 54 R HN 0.131 nan 8.270 nan 0.000 0.445 55 Q N -1.283 118.583 119.800 0.110 0.000 2.135 55 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 55 Q C 1.601 177.722 176.000 0.203 0.000 0.981 55 Q CA 2.612 58.514 55.803 0.165 0.000 0.856 55 Q CB -0.129 28.730 28.738 0.203 0.000 0.902 55 Q HN 1.030 nan 8.270 nan 0.000 0.425 56 G N -2.973 105.958 108.800 0.218 0.000 2.273 56 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.162 56 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.162 56 G C 0.438 175.394 174.900 0.093 0.000 1.006 56 G CA 0.088 45.260 45.100 0.119 0.000 0.704 56 G HN 0.269 nan 8.290 nan 0.000 0.487 57 F N 1.042 120.985 119.950 -0.012 0.000 2.259 57 F HA 0.371 4.898 4.527 0.000 0.000 0.298 57 F C 1.675 177.447 175.800 -0.046 0.000 1.088 57 F CA 0.773 58.761 58.000 -0.020 0.000 1.358 57 F CB 0.128 39.121 39.000 -0.010 0.000 1.040 57 F HN 0.129 nan 8.300 nan 0.000 0.505 58 I N 0.367 121.011 120.570 0.123 0.000 2.330 58 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 58 I C 1.312 177.384 176.117 -0.075 0.000 1.025 58 I CA -0.240 61.035 61.300 -0.042 0.000 1.197 58 I CB 1.164 39.100 38.000 -0.106 0.000 1.358 58 I HN 0.049 nan 8.210 nan 0.000 0.467 59 Q N 5.194 124.935 119.800 -0.097 0.000 2.436 59 Q HA 0.367 4.707 4.340 -0.000 0.000 0.209 59 Q C 0.988 176.938 176.000 -0.084 0.000 0.965 59 Q CA 0.974 56.736 55.803 -0.068 0.000 0.910 59 Q CB -0.007 28.698 28.738 -0.056 0.000 0.980 59 Q HN 1.047 nan 8.270 nan 0.000 0.491 60 G N -2.304 106.373 108.800 -0.205 0.000 2.369 60 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 60 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 60 G C -1.472 173.190 174.900 -0.397 0.000 1.298 60 G CA -0.426 44.569 45.100 -0.175 0.000 0.940 60 G HN 0.452 nan 8.290 nan 0.000 0.536 61 Y N -0.760 119.555 120.300 0.024 0.000 2.524 61 Y HA 0.861 5.411 4.550 -0.000 0.000 0.344 61 Y C 0.704 176.615 175.900 0.020 0.000 1.012 61 Y CA -0.199 57.914 58.100 0.023 0.000 1.068 61 Y CB 2.707 41.179 38.460 0.020 0.000 1.249 61 Y HN 0.867 nan 8.280 nan 0.000 0.468 62 T N 0.431 115.083 114.554 0.163 0.000 2.802 62 T HA 0.811 5.161 4.350 -0.000 0.000 0.311 62 T C -1.666 173.084 174.700 0.084 0.000 1.405 62 T CA -0.497 61.664 62.100 0.100 0.000 1.016 62 T CB 0.936 69.841 68.868 0.062 0.000 1.352 62 T HN 0.914 nan 8.240 nan 0.000 0.498 63 A N 2.628 125.485 122.820 0.062 0.000 2.306 63 A HA 0.841 5.161 4.320 -0.000 0.000 0.330 63 A C -0.666 176.944 177.584 0.044 0.000 1.146 63 A CA -0.726 51.340 52.037 0.050 0.000 0.827 63 A CB 0.540 19.563 19.000 0.038 0.000 1.178 63 A HN 0.819 nan 8.150 nan 0.000 0.490 64 L N 1.832 123.080 121.223 0.042 0.000 2.275 64 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 64 L C -1.129 175.768 176.870 0.044 0.000 1.046 64 L CA -0.574 54.292 54.840 0.043 0.000 0.805 64 L CB 1.009 43.094 42.059 0.044 0.000 1.193 64 L HN 0.468 nan 8.230 nan 0.000 0.426 65 L N 2.049 123.300 121.223 0.048 0.000 2.346 65 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 65 L C 0.549 177.468 176.870 0.083 0.000 1.006 65 L CA -0.155 54.721 54.840 0.059 0.000 0.817 65 L CB 1.522 43.610 42.059 0.049 0.000 1.272 65 L HN 0.636 nan 8.230 nan 0.000 0.421 66 N N 2.758 121.539 118.700 0.136 0.000 2.405 66 N HA 0.284 5.024 4.740 -0.000 0.000 0.260 66 N C -2.000 173.590 175.510 0.133 0.000 1.152 66 N CA -1.198 51.954 53.050 0.170 0.000 0.948 66 N CB -0.092 38.609 38.487 0.357 0.000 1.111 66 N HN 0.530 nan 8.380 nan 0.000 0.485 67 P HA -0.184 nan 4.420 nan 0.000 0.216 67 P C 1.880 179.182 177.300 0.003 0.000 1.150 67 P CA 2.411 65.527 63.100 0.028 0.000 0.843 67 P CB 0.060 31.762 31.700 0.003 0.000 0.787 68 H N -2.009 117.027 119.070 -0.056 0.000 2.319 68 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 68 H C 1.940 177.184 175.328 -0.139 0.000 1.092 68 H CA 2.114 58.075 56.048 -0.145 0.000 1.302 68 H CB -2.000 27.598 29.762 -0.272 0.000 1.373 68 H HN 0.166 nan 8.280 nan 0.000 0.497 69 Y N 0.256 120.557 120.300 0.002 0.000 2.181 69 Y HA 0.002 4.552 4.550 -0.000 0.000 0.288 69 Y C 2.195 178.096 175.900 0.002 0.000 1.146 69 Y CA 1.207 59.308 58.100 0.002 0.000 1.164 69 Y CB -0.387 38.075 38.460 0.004 0.000 0.982 69 Y HN 0.362 nan 8.280 nan 0.000 0.515 70 L N -0.593 120.722 121.223 0.153 0.000 2.606 70 L HA 0.022 4.362 4.340 -0.000 0.000 0.148 70 L C -0.033 176.866 176.870 0.048 0.000 1.534 70 L CA 0.329 55.221 54.840 0.085 0.000 2.847 70 L CB -0.137 41.961 42.059 0.065 0.000 2.929 70 L HN -0.025 nan 8.230 nan 0.000 0.814 71 D N 0.117 120.535 120.400 0.029 0.000 2.468 71 D HA 0.477 5.116 4.640 -0.000 0.000 0.272 71 D C -0.887 175.416 176.300 0.005 0.000 1.221 71 D CA 0.213 54.221 54.000 0.014 0.000 0.860 71 D CB 1.490 42.298 40.800 0.013 0.000 1.190 71 D HN 0.480 nan 8.370 nan 0.000 0.509 72 A N 0.795 123.613 122.820 -0.004 0.000 3.318 72 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 72 A C 1.107 178.675 177.584 -0.026 0.000 1.102 72 A CA -0.291 51.738 52.037 -0.013 0.000 1.128 72 A CB -0.424 18.570 19.000 -0.010 0.000 1.310 72 A HN 0.173 nan 8.150 nan 0.000 0.726 73 S N -1.138 114.544 115.700 -0.030 0.000 2.489 73 S HA 0.293 4.763 4.470 -0.000 0.000 0.228 73 S C 0.894 175.467 174.600 -0.044 0.000 0.995 73 S CA 1.015 59.191 58.200 -0.041 0.000 0.934 73 S CB -0.552 62.621 63.200 -0.045 0.000 0.771 73 S HN 1.735 nan 8.310 nan 0.000 0.522 74 L N 1.756 122.953 121.223 -0.044 0.000 2.272 74 L HA 0.854 5.194 4.340 -0.000 0.000 0.284 74 L C -0.367 176.449 176.870 -0.089 0.000 1.045 74 L CA -0.927 53.876 54.840 -0.061 0.000 0.842 74 L CB 0.005 42.034 42.059 -0.050 0.000 1.224 74 L HN 0.422 nan 8.230 nan 0.000 0.430 75 L N 4.525 125.681 121.223 -0.112 0.000 2.272 75 L HA 0.844 5.184 4.340 -0.000 0.000 0.289 75 L C -0.221 176.500 176.870 -0.248 0.000 1.032 75 L CA -0.573 54.157 54.840 -0.184 0.000 0.810 75 L CB 1.577 43.534 42.059 -0.171 0.000 1.205 75 L HN 0.591 nan 8.230 nan 0.000 0.422 76 V N 6.354 126.077 119.914 -0.319 0.000 2.577 76 V HA 0.550 4.670 4.120 -0.000 0.000 0.303 76 V C -1.042 174.881 176.094 -0.286 0.000 1.042 76 V CA -0.412 61.706 62.300 -0.302 0.000 0.872 76 V CB 1.610 33.166 31.823 -0.445 0.000 0.998 76 V HN 0.599 nan 8.190 nan 0.000 0.423 77 F N 6.034 125.997 119.950 0.021 0.000 2.394 77 F HA 0.683 5.210 4.527 -0.000 0.000 0.340 77 F C 0.347 176.211 175.800 0.108 0.000 1.105 77 F CA -0.387 57.662 58.000 0.082 0.000 1.124 77 F CB 1.952 41.004 39.000 0.087 0.000 1.145 77 F HN 0.507 nan 8.300 nan 0.000 0.505 78 V N -0.140 119.947 119.914 0.288 0.000 2.588 78 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 78 V C -0.710 175.443 176.094 0.099 0.000 1.042 78 V CA -0.880 61.531 62.300 0.185 0.000 0.877 78 V CB 1.680 33.617 31.823 0.191 0.000 0.996 78 V HN 0.759 nan 8.190 nan 0.000 0.425 79 E N 4.959 125.126 120.200 -0.056 0.000 2.115 79 E HA 0.597 4.947 4.350 -0.000 0.000 0.282 79 E C -0.976 175.550 176.600 -0.122 0.000 0.987 79 E CA -0.332 55.849 56.400 -0.364 0.000 0.797 79 E CB 1.989 31.237 29.700 -0.753 0.000 1.086 79 E HN 0.709 nan 8.360 nan 0.000 0.397 80 I N 2.308 122.906 120.570 0.047 0.000 2.474 80 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 80 I C -0.103 176.108 176.117 0.157 0.000 1.005 80 I CA -0.564 60.796 61.300 0.099 0.000 1.113 80 I CB 2.149 40.213 38.000 0.107 0.000 1.289 80 I HN 0.347 nan 8.210 nan 0.000 0.436 81 T N 6.021 120.618 114.554 0.073 0.000 2.885 81 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 81 T C -0.479 174.182 174.700 -0.064 0.000 1.019 81 T CA -0.562 61.579 62.100 0.068 0.000 1.010 81 T CB 1.975 70.900 68.868 0.095 0.000 1.022 81 T HN 0.096 nan 8.240 nan 0.000 0.466 82 L N 1.639 122.786 121.223 -0.126 0.000 2.304 82 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 82 L C 0.940 177.745 176.870 -0.109 0.000 1.010 82 L CA -0.628 54.054 54.840 -0.262 0.000 0.813 82 L CB 0.354 41.982 42.059 -0.717 0.000 1.315 82 L HN 0.886 nan 8.230 nan 0.000 0.445 83 N N -0.621 118.019 118.700 -0.100 0.000 2.483 83 N HA 0.425 5.165 4.740 -0.000 0.000 0.264 83 N C 0.764 176.303 175.510 0.049 0.000 1.197 83 N CA 0.286 53.327 53.050 -0.016 0.000 0.927 83 N CB 0.073 38.549 38.487 -0.017 0.000 1.065 83 N HN 0.730 nan 8.380 nan 0.000 0.461 84 R N 1.297 121.843 120.500 0.077 0.000 2.328 84 R HA 0.317 4.657 4.340 -0.000 0.000 0.206 84 R C 1.896 178.251 176.300 0.091 0.000 0.990 84 R CA 0.895 57.064 56.100 0.115 0.000 1.085 84 R CB -1.205 29.145 30.300 0.082 0.000 0.998 84 R HN 0.963 nan 8.270 nan 0.000 0.484 85 G N 0.483 109.325 108.800 0.070 0.000 2.632 85 G HA2 0.307 4.267 3.960 -0.000 0.000 0.183 85 G HA3 0.307 4.267 3.960 -0.000 0.000 0.183 85 G C 0.981 175.924 174.900 0.072 0.000 1.592 85 G CA 0.392 45.526 45.100 0.056 0.000 0.880 85 G HN 0.927 nan 8.290 nan 0.000 0.399 86 A N 0.808 123.668 122.820 0.067 0.000 2.524 86 A HA 0.462 4.782 4.320 -0.000 0.000 0.250 86 A C -0.989 176.670 177.584 0.126 0.000 1.078 86 A CA -0.471 51.611 52.037 0.076 0.000 0.761 86 A CB 0.417 19.454 19.000 0.061 0.000 1.012 86 A HN 0.277 nan 8.150 nan 0.000 0.500 87 P HA -0.086 nan 4.420 nan 0.000 0.221 87 P C 0.551 177.980 177.300 0.215 0.000 1.150 87 P CA 0.914 64.112 63.100 0.162 0.000 0.800 87 P CB 0.252 31.999 31.700 0.078 0.000 0.787 88 D N -0.744 119.748 120.400 0.153 0.000 2.218 88 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 88 D C 1.999 178.410 176.300 0.185 0.000 0.976 88 D CA 1.081 55.170 54.000 0.149 0.000 0.853 88 D CB -0.647 40.210 40.800 0.095 0.000 0.939 88 D HN 0.057 nan 8.370 nan 0.000 0.481 89 V N -0.508 119.506 119.914 0.168 0.000 2.250 89 V HA -0.368 3.752 4.120 -0.000 0.000 0.253 89 V C 2.152 178.331 176.094 0.142 0.000 1.065 89 V CA 1.677 64.036 62.300 0.097 0.000 1.039 89 V CB -1.460 30.348 31.823 -0.026 0.000 0.647 89 V HN -0.033 nan 8.190 nan 0.000 0.446 90 F N 1.220 121.257 119.950 0.146 0.000 2.063 90 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 90 F C 2.843 178.794 175.800 0.253 0.000 1.109 90 F CA 2.447 60.590 58.000 0.239 0.000 1.212 90 F CB -0.817 38.300 39.000 0.194 0.000 0.973 90 F HN 0.222 nan 8.300 nan 0.000 0.480 91 E N 0.495 120.913 120.200 0.363 0.000 2.160 91 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 91 E C 2.001 178.703 176.600 0.170 0.000 0.991 91 E CA 1.453 57.991 56.400 0.230 0.000 0.810 91 E CB -0.128 29.667 29.700 0.159 0.000 0.742 91 E HN 0.588 nan 8.360 nan 0.000 0.466 92 Q N -0.656 119.240 119.800 0.161 0.000 2.020 92 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 92 Q C 2.118 178.173 176.000 0.091 0.000 0.974 92 Q CA 1.413 57.276 55.803 0.100 0.000 0.829 92 Q CB -0.359 28.429 28.738 0.085 0.000 0.894 92 Q HN 0.244 nan 8.270 nan 0.000 0.433 93 F N 2.242 122.167 119.950 -0.042 0.000 2.063 93 F HA -0.339 4.188 4.527 -0.000 0.000 0.298 93 F C 1.599 177.320 175.800 -0.130 0.000 1.109 93 F CA 2.014 59.936 58.000 -0.131 0.000 1.212 93 F CB -0.427 38.432 39.000 -0.234 0.000 0.973 93 F HN 0.112 nan 8.300 nan 0.000 0.480 94 N N -0.782 117.970 118.700 0.086 0.000 2.000 94 N HA -0.209 4.531 4.740 -0.000 0.000 0.198 94 N C 0.725 176.171 175.510 -0.107 0.000 1.057 94 N CA 1.881 54.928 53.050 -0.006 0.000 0.858 94 N CB -0.804 37.782 38.487 0.164 0.000 1.057 94 N HN 0.335 nan 8.380 nan 0.000 0.423 95 T N -1.634 112.899 114.554 -0.035 0.000 4.475 95 T HA 0.576 4.926 4.350 -0.000 0.000 0.254 95 T C 0.250 174.898 174.700 -0.087 0.000 1.160 95 T CA -0.006 62.064 62.100 -0.051 0.000 1.091 95 T CB 0.460 69.321 68.868 -0.011 0.000 1.377 95 T HN 0.359 nan 8.240 nan 0.000 1.057 96 A N 0.921 123.643 122.820 -0.164 0.000 2.509 96 A HA 0.277 4.596 4.320 -0.000 0.000 0.169 96 A C 1.137 178.561 177.584 -0.266 0.000 1.956 96 A CA 0.314 52.245 52.037 -0.178 0.000 1.166 96 A CB -0.179 18.727 19.000 -0.157 0.000 1.180 96 A HN 0.649 nan 8.150 nan 0.000 0.406 97 V N 0.456 120.143 119.914 -0.378 0.000 3.661 97 V HA 0.041 4.161 4.120 -0.000 0.000 0.271 97 V C 1.758 177.694 176.094 -0.263 0.000 1.315 97 V CA 1.790 63.824 62.300 -0.443 0.000 1.072 97 V CB 0.056 31.386 31.823 -0.822 0.000 0.830 97 V HN 0.562 nan 8.190 nan 0.000 0.443 98 Q N 0.376 120.060 119.800 -0.192 0.000 2.137 98 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 98 Q C 2.408 178.351 176.000 -0.096 0.000 0.960 98 Q CA 1.682 57.412 55.803 -0.122 0.000 0.847 98 Q CB -0.305 28.379 28.738 -0.089 0.000 0.915 98 Q HN 0.682 nan 8.270 nan 0.000 0.448 99 K N 1.614 121.956 120.400 -0.097 0.000 2.063 99 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 99 K C 1.242 177.799 176.600 -0.071 0.000 1.048 99 K CA 1.034 57.277 56.287 -0.074 0.000 0.928 99 K CB -1.362 31.095 32.500 -0.073 0.000 0.713 99 K HN 0.213 nan 8.250 nan 0.000 0.442 100 L N 1.804 122.973 121.223 -0.091 0.000 2.742 100 L HA 0.118 4.458 4.340 -0.000 0.000 0.275 100 L C 2.319 179.153 176.870 -0.060 0.000 1.141 100 L CA 0.163 54.956 54.840 -0.079 0.000 0.987 100 L CB -0.487 41.511 42.059 -0.102 0.000 1.319 100 L HN 0.660 nan 8.230 nan 0.000 0.478 101 E N 3.452 123.625 120.200 -0.044 0.000 2.118 101 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 101 E C 1.689 178.273 176.600 -0.026 0.000 0.992 101 E CA 1.564 57.945 56.400 -0.031 0.000 0.804 101 E CB -0.414 29.271 29.700 -0.024 0.000 0.741 101 E HN 0.825 nan 8.360 nan 0.000 0.458 102 E N -0.029 120.156 120.200 -0.026 0.000 2.333 102 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 102 E C 0.822 177.413 176.600 -0.014 0.000 1.007 102 E CA 0.487 56.877 56.400 -0.016 0.000 0.845 102 E CB -0.411 29.281 29.700 -0.013 0.000 0.766 102 E HN 0.610 nan 8.360 nan 0.000 0.507 103 I N 2.273 122.828 120.570 -0.025 0.000 2.269 103 I HA 0.033 4.203 4.170 -0.000 0.000 0.293 103 I C 1.932 178.040 176.117 -0.015 0.000 1.106 103 I CA 0.131 61.419 61.300 -0.019 0.000 1.248 103 I CB 0.994 38.968 38.000 -0.043 0.000 1.444 103 I HN 0.081 nan 8.210 nan 0.000 0.497 104 Q N 5.500 125.296 119.800 -0.006 0.000 2.079 104 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 104 Q C 0.663 176.680 176.000 0.028 0.000 0.974 104 Q CA 1.239 57.045 55.803 0.004 0.000 0.840 104 Q CB -0.141 28.596 28.738 -0.001 0.000 0.898 104 Q HN 0.754 nan 8.270 nan 0.000 0.430 105 E N -2.209 118.027 120.200 0.060 0.000 2.331 105 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 105 E C -1.857 174.807 176.600 0.106 0.000 0.895 105 E CA -0.862 55.594 56.400 0.093 0.000 0.753 105 E CB 2.273 32.123 29.700 0.251 0.000 1.216 105 E HN 0.381 nan 8.360 nan 0.000 0.434 106 C N 3.258 122.541 119.300 -0.029 0.000 2.522 106 C HA 0.531 4.991 4.460 -0.000 0.000 0.344 106 C C -1.427 173.524 174.990 -0.065 0.000 1.104 106 C CA -0.492 58.567 59.018 0.068 0.000 1.317 106 C CB -0.552 27.215 27.740 0.045 0.000 1.896 106 C HN 0.822 nan 8.230 nan 0.000 0.443 107 H N 3.759 123.019 119.070 0.317 0.000 2.524 107 H HA 0.656 5.212 4.556 -0.000 0.000 0.353 107 H C -0.541 174.997 175.328 0.349 0.000 1.136 107 H CA -0.559 55.660 56.048 0.285 0.000 1.193 107 H CB 1.608 31.487 29.762 0.195 0.000 1.558 107 H HN 0.639 nan 8.280 nan 0.000 0.515 108 L N 4.409 125.824 121.223 0.319 0.000 2.262 108 L HA 0.476 4.816 4.340 -0.000 0.000 0.288 108 L C -0.570 176.292 176.870 -0.015 0.000 1.035 108 L CA -0.551 54.299 54.840 0.017 0.000 0.820 108 L CB 0.125 42.155 42.059 -0.049 0.000 1.204 108 L HN 0.568 nan 8.230 nan 0.000 0.424 109 V N 2.109 121.974 119.914 -0.080 0.000 3.234 109 V HA 0.880 5.000 4.120 -0.000 0.000 0.317 109 V C -0.109 175.856 176.094 -0.214 0.000 1.147 109 V CA -0.190 62.032 62.300 -0.130 0.000 1.037 109 V CB 1.692 33.414 31.823 -0.167 0.000 1.148 109 V HN 0.897 nan 8.190 nan 0.000 0.455 110 S N 0.190 115.764 115.700 -0.210 0.000 2.456 110 S HA 0.962 5.432 4.470 -0.000 0.000 0.316 110 S C 0.019 174.470 174.600 -0.248 0.000 1.089 110 S CA 0.180 58.260 58.200 -0.202 0.000 1.101 110 S CB 0.405 63.519 63.200 -0.144 0.000 0.995 110 S HN 2.394 nan 8.310 nan 0.000 0.468 111 G N 2.293 110.940 108.800 -0.256 0.000 2.345 111 G HA2 0.185 4.145 3.960 -0.000 0.000 0.285 111 G HA3 0.185 4.145 3.960 -0.000 0.000 0.285 111 G C -0.212 174.566 174.900 -0.203 0.000 1.297 111 G CA -0.130 44.819 45.100 -0.252 0.000 0.875 111 G HN 0.578 nan 8.290 nan 0.000 0.506 112 D N -0.710 119.615 120.400 -0.125 0.000 2.292 112 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 112 D C 0.948 177.319 176.300 0.118 0.000 0.994 112 D CA 2.033 56.042 54.000 0.017 0.000 0.897 112 D CB -0.347 40.510 40.800 0.094 0.000 0.907 112 D HN 0.516 nan 8.370 nan 0.000 0.467 113 F N -1.344 118.622 119.950 0.026 0.000 2.664 113 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 113 F C 0.462 176.270 175.800 0.015 0.000 1.090 113 F CA -1.289 56.734 58.000 0.038 0.000 0.978 113 F CB 1.115 40.158 39.000 0.071 0.000 1.378 113 F HN -0.457 nan 8.300 nan 0.000 0.495 114 D N -0.596 119.982 120.400 0.296 0.000 2.369 114 D HA 0.078 4.718 4.640 -0.000 0.000 0.231 114 D C -0.381 175.885 176.300 -0.057 0.000 0.967 114 D CA 1.502 55.522 54.000 0.032 0.000 0.905 114 D CB 0.150 40.977 40.800 0.046 0.000 1.044 114 D HN 0.412 nan 8.370 nan 0.000 0.487 115 Y N -0.457 120.070 120.300 0.378 0.000 2.630 115 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 115 Y C -0.559 175.626 175.900 0.475 0.000 1.051 115 Y CA -1.235 57.093 58.100 0.380 0.000 1.121 115 Y CB 1.767 40.405 38.460 0.296 0.000 1.299 115 Y HN -0.268 nan 8.280 nan 0.000 0.498 116 L N 2.250 123.841 121.223 0.614 0.000 2.446 116 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 116 L C -2.173 174.964 176.870 0.444 0.000 0.975 116 L CA -0.497 54.623 54.840 0.466 0.000 0.848 116 L CB 0.923 43.270 42.059 0.481 0.000 1.225 116 L HN 0.443 nan 8.230 nan 0.000 0.410 117 L N 4.887 126.327 121.223 0.361 0.000 2.307 117 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 117 L C 0.420 177.447 176.870 0.262 0.000 1.023 117 L CA -0.114 54.900 54.840 0.289 0.000 0.810 117 L CB 1.391 43.574 42.059 0.206 0.000 1.231 117 L HN 0.615 nan 8.230 nan 0.000 0.423 118 K N 0.925 121.436 120.400 0.184 0.000 2.316 118 K HA 0.708 5.027 4.320 -0.000 0.000 0.267 118 K C -0.215 176.329 176.600 -0.093 0.000 1.025 118 K CA -0.513 55.734 56.287 -0.067 0.000 0.896 118 K CB 1.289 33.794 32.500 0.009 0.000 1.124 118 K HN 0.632 nan 8.250 nan 0.000 0.451 119 T N 1.318 115.787 114.554 -0.141 0.000 2.907 119 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 119 T C -0.873 173.768 174.700 -0.098 0.000 1.043 119 T CA -0.629 61.433 62.100 -0.064 0.000 1.003 119 T CB 0.702 69.588 68.868 0.031 0.000 1.084 119 T HN 0.650 nan 8.240 nan 0.000 0.483 120 R N 1.521 121.989 120.500 -0.052 0.000 2.686 120 R HA 0.803 5.143 4.340 -0.000 0.000 0.286 120 R C -0.990 175.306 176.300 -0.007 0.000 0.969 120 R CA -0.968 55.101 56.100 -0.051 0.000 0.898 120 R CB 2.154 32.423 30.300 -0.052 0.000 1.183 120 R HN 0.610 nan 8.270 nan 0.000 0.456 121 V N -1.358 118.555 119.914 -0.001 0.000 3.188 121 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 121 V C -2.436 173.663 176.094 0.009 0.000 1.232 121 V CA -1.730 60.583 62.300 0.022 0.000 1.043 121 V CB 2.457 34.322 31.823 0.070 0.000 1.068 121 V HN 0.579 nan 8.190 nan 0.000 0.439 122 P HA 0.109 nan 4.420 nan 0.000 0.213 122 P C -0.257 177.047 177.300 0.008 0.000 1.176 122 P CA 1.026 64.130 63.100 0.006 0.000 0.894 122 P CB 0.158 31.863 31.700 0.007 0.000 0.771 123 D N -0.848 119.563 120.400 0.018 0.000 2.277 123 D HA 0.191 4.831 4.640 -0.000 0.000 0.250 123 D C 0.976 177.302 176.300 0.042 0.000 1.032 123 D CA -0.546 53.467 54.000 0.021 0.000 0.947 123 D CB 0.857 41.669 40.800 0.019 0.000 1.159 123 D HN -0.151 nan 8.370 nan 0.000 0.460 124 M N 0.741 120.364 119.600 0.038 0.000 2.319 124 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 124 M C 1.414 177.773 176.300 0.099 0.000 1.068 124 M CA 1.386 56.724 55.300 0.063 0.000 1.118 124 M CB -0.148 32.473 32.600 0.035 0.000 1.395 124 M HN 0.233 nan 8.290 nan 0.000 0.435 125 S N 0.632 116.367 115.700 0.058 0.000 2.355 125 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 125 S C 2.118 176.742 174.600 0.041 0.000 1.031 125 S CA 1.182 59.407 58.200 0.042 0.000 0.993 125 S CB -0.901 62.311 63.200 0.020 0.000 0.859 125 S HN 0.690 nan 8.310 nan 0.000 0.453 126 A N 1.040 123.887 122.820 0.044 0.000 1.903 126 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 126 A C 1.976 179.587 177.584 0.046 0.000 1.191 126 A CA 2.149 54.207 52.037 0.035 0.000 0.638 126 A CB -1.135 17.889 19.000 0.040 0.000 0.823 126 A HN 0.592 nan 8.150 nan 0.000 0.451 127 Y N 0.479 120.766 120.300 -0.022 0.000 2.114 127 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 127 Y C 2.915 178.802 175.900 -0.022 0.000 1.143 127 Y CA 3.108 61.193 58.100 -0.024 0.000 1.135 127 Y CB -0.865 37.580 38.460 -0.025 0.000 0.980 127 Y HN 0.381 nan 8.280 nan 0.000 0.499 128 R N 0.568 121.037 120.500 -0.052 0.000 2.154 128 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 128 R C 2.244 178.444 176.300 -0.167 0.000 1.155 128 R CA 2.698 58.720 56.100 -0.129 0.000 0.979 128 R CB -2.019 28.275 30.300 -0.010 0.000 0.869 128 R HN 0.606 nan 8.270 nan 0.000 0.452 129 K N 0.718 121.048 120.400 -0.116 0.000 2.007 129 K HA 0.213 4.533 4.320 -0.000 0.000 0.206 129 K C 2.345 178.863 176.600 -0.137 0.000 1.047 129 K CA 1.272 57.501 56.287 -0.098 0.000 0.937 129 K CB -0.846 31.621 32.500 -0.056 0.000 0.718 129 K HN 0.483 nan 8.250 nan 0.000 0.438 130 L N -0.051 121.071 121.223 -0.169 0.000 1.970 130 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 130 L C 1.192 177.921 176.870 -0.235 0.000 1.071 130 L CA 0.766 55.501 54.840 -0.174 0.000 0.751 130 L CB -0.236 41.729 42.059 -0.157 0.000 0.889 130 L HN 0.466 nan 8.230 nan 0.000 0.432 131 L N 0.925 121.895 121.223 -0.423 0.000 2.477 131 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 131 L C 0.844 177.581 176.870 -0.222 0.000 1.157 131 L CA 1.191 55.800 54.840 -0.385 0.000 0.889 131 L CB 0.313 41.977 42.059 -0.658 0.000 1.158 131 L HN 0.487 nan 8.230 nan 0.000 0.473 132 G N 3.094 111.811 108.800 -0.139 0.000 2.345 132 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 132 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 132 G C 0.940 175.795 174.900 -0.075 0.000 1.058 132 G CA 0.442 45.486 45.100 -0.094 0.000 0.632 132 G HN 0.647 nan 8.290 nan 0.000 0.508 133 E N -0.285 119.864 120.200 -0.084 0.000 2.250 133 E HA 0.198 4.548 4.350 -0.000 0.000 0.192 133 E C 2.092 178.656 176.600 -0.060 0.000 0.986 133 E CA 1.832 58.194 56.400 -0.065 0.000 0.849 133 E CB 0.238 29.899 29.700 -0.065 0.000 0.797 133 E HN 0.529 nan 8.360 nan 0.000 0.482 134 T N -1.660 112.851 114.554 -0.071 0.000 3.336 134 T HA 0.020 4.370 4.350 -0.000 0.000 0.273 134 T C 1.337 175.999 174.700 -0.063 0.000 0.932 134 T CA 0.036 62.097 62.100 -0.064 0.000 0.995 134 T CB -0.453 68.374 68.868 -0.068 0.000 1.213 134 T HN 0.080 nan 8.240 nan 0.000 0.502 135 L N 1.813 122.991 121.223 -0.076 0.000 1.994 135 L HA 0.330 4.670 4.340 -0.000 0.000 0.208 135 L C 2.213 179.072 176.870 -0.018 0.000 1.071 135 L CA 1.826 56.633 54.840 -0.054 0.000 0.745 135 L CB -0.582 41.422 42.059 -0.091 0.000 0.892 135 L HN 0.374 nan 8.230 nan 0.000 0.431 136 L N -0.866 120.334 121.223 -0.038 0.000 2.478 136 L HA -0.100 4.240 4.340 -0.000 0.000 0.223 136 L C 2.557 179.422 176.870 -0.009 0.000 1.140 136 L CA 0.751 55.579 54.840 -0.019 0.000 0.842 136 L CB -0.497 41.540 42.059 -0.037 0.000 0.953 136 L HN 0.287 nan 8.230 nan 0.000 0.452 137 R N 0.330 120.821 120.500 -0.016 0.000 2.310 137 R HA 0.234 4.574 4.340 -0.000 0.000 0.202 137 R C 0.729 177.029 176.300 0.001 0.000 0.933 137 R CA 0.106 56.198 56.100 -0.013 0.000 1.054 137 R CB -1.276 29.008 30.300 -0.026 0.000 0.985 137 R HN 0.228 nan 8.270 nan 0.000 0.489 138 L N 0.864 122.104 121.223 0.029 0.000 2.482 138 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 138 L C -1.884 175.052 176.870 0.110 0.000 1.228 138 L CA -1.848 53.035 54.840 0.072 0.000 0.827 138 L CB 0.630 42.805 42.059 0.193 0.000 1.099 138 L HN 0.108 nan 8.230 nan 0.000 0.494 139 P HA -0.064 nan 4.420 nan 0.000 0.251 139 P C 0.210 177.547 177.300 0.062 0.000 1.154 139 P CA 0.698 63.859 63.100 0.102 0.000 0.805 139 P CB -0.006 31.769 31.700 0.126 0.000 0.759 140 G N 3.126 111.928 108.800 0.004 0.000 2.247 140 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.260 140 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.260 140 G C 0.077 174.910 174.900 -0.112 0.000 0.852 140 G CA 0.042 45.112 45.100 -0.049 0.000 1.281 140 G HN 0.581 nan 8.290 nan 0.000 0.378 141 V N -0.399 119.472 119.914 -0.071 0.000 2.513 141 V HA 0.775 4.895 4.120 -0.000 0.000 0.299 141 V C 0.696 176.754 176.094 -0.060 0.000 1.035 141 V CA -0.423 61.819 62.300 -0.097 0.000 0.889 141 V CB 2.040 33.838 31.823 -0.041 0.000 0.988 141 V HN 0.466 nan 8.190 nan 0.000 0.440 142 N N 2.897 121.560 118.700 -0.061 0.000 2.531 142 N HA 0.108 4.848 4.740 -0.000 0.000 0.223 142 N C 0.268 175.770 175.510 -0.013 0.000 1.023 142 N CA 0.804 53.837 53.050 -0.027 0.000 1.124 142 N CB 0.211 38.689 38.487 -0.016 0.000 1.427 142 N HN 0.901 nan 8.380 nan 0.000 0.558 143 D N -1.330 119.069 120.400 -0.002 0.000 2.326 143 D HA 0.482 5.122 4.640 -0.000 0.000 0.251 143 D C -1.326 174.975 176.300 0.002 0.000 1.023 143 D CA -0.019 53.984 54.000 0.006 0.000 0.966 143 D CB 1.517 42.332 40.800 0.025 0.000 1.156 143 D HN 0.227 nan 8.370 nan 0.000 0.494 144 T N 1.176 115.725 114.554 -0.008 0.000 3.422 144 T HA 0.518 4.867 4.350 -0.000 0.000 0.327 144 T C -0.289 174.387 174.700 -0.041 0.000 0.840 144 T CA -0.695 61.398 62.100 -0.012 0.000 1.126 144 T CB 0.589 69.457 68.868 -0.000 0.000 1.008 144 T HN 0.465 nan 8.240 nan 0.000 0.485 145 R N 1.114 121.563 120.500 -0.085 0.000 2.265 145 R HA 0.853 5.193 4.340 -0.000 0.000 0.319 145 R C 0.234 176.381 176.300 -0.256 0.000 1.006 145 R CA -0.655 55.330 56.100 -0.192 0.000 0.880 145 R CB 0.583 30.752 30.300 -0.219 0.000 1.077 145 R HN 0.573 nan 8.270 nan 0.000 0.454 146 T N 1.124 115.498 114.554 -0.299 0.000 2.867 146 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 146 T C -1.212 173.201 174.700 -0.478 0.000 1.000 146 T CA -0.250 61.721 62.100 -0.216 0.000 1.042 146 T CB 0.403 69.272 68.868 0.002 0.000 0.973 146 T HN 0.483 nan 8.240 nan 0.000 0.465 147 Y N 4.054 124.344 120.300 -0.018 0.000 2.445 147 Y HA 0.380 4.930 4.550 -0.000 0.000 0.332 147 Y C 0.256 176.147 175.900 -0.015 0.000 1.037 147 Y CA -1.142 56.958 58.100 -0.001 0.000 1.296 147 Y CB 1.193 39.680 38.460 0.046 0.000 1.099 147 Y HN 0.670 nan 8.280 nan 0.000 0.496 148 V N 0.914 120.849 119.914 0.035 0.000 2.924 148 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 148 V C -0.053 176.079 176.094 0.064 0.000 1.073 148 V CA -0.666 61.613 62.300 -0.034 0.000 1.098 148 V CB 1.546 33.309 31.823 -0.099 0.000 1.000 148 V HN 0.432 nan 8.190 nan 0.000 0.484 149 V N 5.934 125.875 119.914 0.045 0.000 2.472 149 V HA 0.403 4.523 4.120 -0.000 0.000 0.290 149 V C 0.744 176.857 176.094 0.032 0.000 1.037 149 V CA -0.461 61.887 62.300 0.080 0.000 0.908 149 V CB 1.686 33.580 31.823 0.118 0.000 0.985 149 V HN 1.037 nan 8.190 nan 0.000 0.454 150 M N 4.274 123.895 119.600 0.034 0.000 2.534 150 M HA 0.366 4.846 4.480 -0.000 0.000 0.263 150 M C 0.586 176.894 176.300 0.012 0.000 1.152 150 M CA 0.751 56.060 55.300 0.015 0.000 1.145 150 M CB 0.263 32.872 32.600 0.015 0.000 1.333 150 M HN 0.763 nan 8.290 nan 0.000 0.477 151 E N 1.999 122.213 120.200 0.023 0.000 2.428 151 E HA 0.298 4.648 4.350 -0.000 0.000 0.307 151 E C -1.154 175.466 176.600 0.033 0.000 0.902 151 E CA -0.760 55.651 56.400 0.018 0.000 0.799 151 E CB 0.107 29.814 29.700 0.011 0.000 1.351 151 E HN 0.519 nan 8.360 nan 0.000 0.392 152 E N 1.681 121.901 120.200 0.035 0.000 1.932 152 E HA 0.326 4.676 4.350 -0.000 0.000 0.259 152 E C 0.395 177.016 176.600 0.036 0.000 1.099 152 E CA -0.497 55.934 56.400 0.052 0.000 0.970 152 E CB 1.187 30.920 29.700 0.055 0.000 1.143 152 E HN 0.318 nan 8.360 nan 0.000 0.441 153 V N 2.082 122.014 119.914 0.029 0.000 3.383 153 V HA 0.004 4.124 4.120 -0.000 0.000 0.272 153 V C 0.053 176.160 176.094 0.021 0.000 1.181 153 V CA 1.916 64.228 62.300 0.020 0.000 1.171 153 V CB -1.141 30.689 31.823 0.012 0.000 0.800 153 V HN 0.684 nan 8.190 nan 0.000 0.515 154 K N -0.980 119.438 120.400 0.030 0.000 2.592 154 K HA 0.726 5.046 4.320 -0.000 0.000 0.259 154 K C -0.743 175.883 176.600 0.042 0.000 0.937 154 K CA 0.168 56.473 56.287 0.030 0.000 0.874 154 K CB 0.829 33.341 32.500 0.020 0.000 1.339 154 K HN 0.844 nan 8.250 nan 0.000 0.425 155 Q N -0.111 119.714 119.800 0.041 0.000 2.759 155 Q HA 0.748 5.088 4.340 -0.000 0.000 0.225 155 Q C -0.396 175.630 176.000 0.042 0.000 0.823 155 Q CA 0.006 55.838 55.803 0.050 0.000 0.828 155 Q CB 0.448 29.219 28.738 0.056 0.000 1.425 155 Q HN 2.465 nan 8.270 nan 0.000 0.449 156 S N -0.278 115.446 115.700 0.039 0.000 2.677 156 S HA 0.700 5.169 4.470 -0.000 0.000 0.283 156 S C 0.629 175.248 174.600 0.033 0.000 1.159 156 S CA 0.071 58.291 58.200 0.034 0.000 1.001 156 S CB 0.247 63.464 63.200 0.029 0.000 1.032 156 S HN 1.605 nan 8.310 nan 0.000 0.487 157 N N 0.435 119.155 118.700 0.034 0.000 2.521 157 N HA 0.371 5.111 4.740 -0.000 0.000 0.188 157 N C 1.014 176.537 175.510 0.021 0.000 1.146 157 N CA 0.801 53.869 53.050 0.031 0.000 0.893 157 N CB -0.502 38.005 38.487 0.032 0.000 0.975 157 N HN 1.228 nan 8.380 nan 0.000 0.451 158 R N -0.246 120.267 120.500 0.021 0.000 2.522 158 R HA 0.700 5.040 4.340 -0.000 0.000 0.284 158 R C 0.854 177.162 176.300 0.014 0.000 1.032 158 R CA 0.424 56.534 56.100 0.017 0.000 1.049 158 R CB -1.348 28.964 30.300 0.021 0.000 0.956 158 R HN 1.065 nan 8.270 nan 0.000 0.422 159 L N 0.917 122.147 121.223 0.011 0.000 2.642 159 L HA 0.937 5.277 4.340 -0.000 0.000 0.229 159 L C 1.196 178.074 176.870 0.012 0.000 1.179 159 L CA -0.150 54.696 54.840 0.009 0.000 0.834 159 L CB 0.286 42.348 42.059 0.005 0.000 1.515 159 L HN 1.508 nan 8.230 nan 0.000 0.512 160 V N -0.112 119.809 119.914 0.011 0.000 2.284 160 V HA 0.713 4.833 4.120 -0.000 0.000 0.274 160 V C 0.072 176.177 176.094 0.018 0.000 1.023 160 V CA -0.143 62.165 62.300 0.013 0.000 0.808 160 V CB 0.353 32.181 31.823 0.009 0.000 1.035 160 V HN 1.917 nan 8.190 nan 0.000 0.445 161 I N 2.913 123.497 120.570 0.024 0.000 2.353 161 I HA 0.870 5.040 4.170 -0.000 0.000 0.293 161 I C 0.447 176.580 176.117 0.027 0.000 0.992 161 I CA -0.599 60.720 61.300 0.032 0.000 1.268 161 I CB 0.761 38.786 38.000 0.041 0.000 1.387 161 I HN 0.910 nan 8.210 nan 0.000 0.478 162 K N 4.093 124.509 120.400 0.027 0.000 2.257 162 K HA 0.707 5.027 4.320 -0.000 0.000 0.270 162 K C 0.480 177.093 176.600 0.021 0.000 1.098 162 K CA 0.076 56.376 56.287 0.021 0.000 0.943 162 K CB -0.233 32.278 32.500 0.018 0.000 1.316 162 K HN 1.979 nan 8.250 nan 0.000 0.447 163 T N 1.541 116.107 114.554 0.019 0.000 3.842 163 T HA 0.517 4.867 4.350 -0.000 0.000 0.267 163 T C 0.702 175.410 174.700 0.013 0.000 1.173 163 T CA 0.462 62.572 62.100 0.016 0.000 1.142 163 T CB -0.625 68.253 68.868 0.016 0.000 1.191 163 T HN 1.057 nan 8.240 nan 0.000 0.895 164 R N 0.000 120.507 120.500 0.012 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 164 R CA 0.000 56.106 56.100 0.010 0.000 0.921 164 R CB 0.000 30.306 30.300 0.010 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535