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 2b2d_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMKL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 S N 0.240 115.995 115.700 0.091 0.000 2.556 2 S HA 0.543 5.013 4.470 0.000 0.000 0.280 2 S C -0.539 174.148 174.600 0.145 0.000 1.141 2 S CA 0.133 58.410 58.200 0.129 0.000 0.883 2 S CB 0.916 64.201 63.200 0.143 0.000 1.103 2 S HN 1.630 nan 8.310 nan 0.000 0.453 3 N N 2.130 120.942 118.700 0.187 0.000 2.177 3 N HA 0.155 4.895 4.740 0.000 0.000 0.218 3 N C -0.429 175.295 175.510 0.357 0.000 1.182 3 N CA -0.199 52.973 53.050 0.203 0.000 0.882 3 N CB -0.026 38.550 38.487 0.149 0.000 1.052 3 N HN 0.373 nan 8.380 nan 0.000 0.519 4 F N 3.180 123.209 119.950 0.131 0.000 2.573 4 F HA 0.440 4.967 4.527 0.000 0.000 0.349 4 F C -0.065 175.813 175.800 0.130 0.000 1.213 4 F CA -0.767 57.277 58.000 0.072 0.000 1.300 4 F CB -0.680 38.247 39.000 -0.123 0.000 1.661 4 F HN 0.060 nan 8.300 nan 0.000 0.616 5 T N 0.411 115.128 114.554 0.272 0.000 2.804 5 T HA 0.470 4.820 4.350 0.000 0.000 0.290 5 T C -0.560 174.370 174.700 0.383 0.000 1.099 5 T CA -1.138 61.057 62.100 0.158 0.000 1.011 5 T CB 1.589 70.545 68.868 0.147 0.000 1.291 5 T HN 0.429 nan 8.240 nan 0.000 0.523 6 Q N 0.484 120.411 119.800 0.211 0.000 2.354 6 Q HA 0.625 4.965 4.340 0.000 0.000 0.244 6 Q C -0.943 175.206 176.000 0.249 0.000 0.969 6 Q CA -0.861 55.065 55.803 0.204 0.000 0.885 6 Q CB 0.458 29.221 28.738 0.041 0.000 1.241 6 Q HN 0.750 nan 8.270 nan 0.000 0.461 7 F N -2.466 117.458 119.950 -0.042 0.000 2.685 7 F HA 0.621 5.148 4.527 -0.000 0.000 0.315 7 F C -1.534 174.196 175.800 -0.118 0.000 1.126 7 F CA -1.647 56.298 58.000 -0.092 0.000 0.950 7 F CB 0.749 39.662 39.000 -0.146 0.000 1.360 7 F HN 0.273 nan 8.300 nan 0.000 0.469 8 V N 3.093 123.030 119.914 0.038 0.000 2.432 8 V HA 0.129 4.249 4.120 0.000 0.000 0.271 8 V C 0.561 176.619 176.094 -0.060 0.000 1.046 8 V CA -0.107 62.139 62.300 -0.091 0.000 0.945 8 V CB 0.823 32.626 31.823 -0.034 0.000 0.992 8 V HN 0.887 nan 8.190 nan 0.000 0.471 9 L N 6.636 127.702 121.223 -0.263 0.000 2.145 9 L HA 0.275 4.615 4.340 0.000 0.000 0.201 9 L C 0.689 177.484 176.870 -0.125 0.000 1.075 9 L CA 1.694 56.424 54.840 -0.184 0.000 0.773 9 L CB 0.484 42.337 42.059 -0.344 0.000 0.936 9 L HN 0.430 nan 8.230 nan 0.000 0.451 10 V N 1.155 120.946 119.914 -0.205 0.000 2.409 10 V HA 0.336 4.456 4.120 0.000 0.000 0.291 10 V C -1.112 174.915 176.094 -0.113 0.000 1.020 10 V CA -0.868 61.347 62.300 -0.142 0.000 0.848 10 V CB 1.302 33.014 31.823 -0.186 0.000 0.990 10 V HN 0.144 nan 8.190 nan 0.000 0.430 11 D N 4.009 124.371 120.400 -0.063 0.000 2.373 11 D HA 0.251 4.891 4.640 0.000 0.000 0.227 11 D C -0.134 176.143 176.300 -0.038 0.000 1.091 11 D CA -0.272 53.699 54.000 -0.049 0.000 0.840 11 D CB 0.803 41.585 40.800 -0.030 0.000 1.060 11 D HN 0.432 nan 8.370 nan 0.000 0.502 12 N N 3.174 121.848 118.700 -0.042 0.000 2.699 12 N HA 0.304 5.044 4.740 0.000 0.000 0.317 12 N C 0.954 176.449 175.510 -0.025 0.000 1.661 12 N CA 0.165 53.198 53.050 -0.030 0.000 0.979 12 N CB 0.985 39.453 38.487 -0.032 0.000 1.329 12 N HN 0.747 nan 8.380 nan 0.000 0.497 13 G N 1.085 109.872 108.800 -0.022 0.000 2.950 13 G HA2 -0.322 3.638 3.960 0.000 0.000 0.299 13 G HA3 -0.322 3.638 3.960 0.000 0.000 0.299 13 G C 0.596 175.483 174.900 -0.022 0.000 1.310 13 G CA 0.232 45.321 45.100 -0.018 0.000 0.994 13 G HN 0.531 nan 8.290 nan 0.000 0.575 14 G N -0.702 108.085 108.800 -0.022 0.000 3.581 14 G HA2 0.540 4.500 3.960 0.000 0.000 0.248 14 G HA3 0.540 4.500 3.960 0.000 0.000 0.248 14 G C 1.091 175.974 174.900 -0.027 0.000 1.037 14 G CA 1.636 46.722 45.100 -0.024 0.000 0.902 14 G HN 1.595 nan 8.290 nan 0.000 0.512 15 T N -1.556 112.983 114.554 -0.026 0.000 3.259 15 T HA 0.250 4.600 4.350 0.000 0.000 0.190 15 T C 2.375 177.054 174.700 -0.035 0.000 0.797 15 T CA 1.343 63.428 62.100 -0.027 0.000 2.302 15 T CB -0.896 67.960 68.868 -0.020 0.000 1.952 15 T HN 0.242 nan 8.240 nan 0.000 0.414 16 G N 1.832 110.612 108.800 -0.033 0.000 2.601 16 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 16 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 16 G C -0.044 174.815 174.900 -0.068 0.000 1.132 16 G CA 0.231 45.306 45.100 -0.041 0.000 0.761 16 G HN 0.664 nan 8.290 nan 0.000 0.550 17 D N -0.001 120.356 120.400 -0.072 0.000 2.793 17 D HA 0.075 4.715 4.640 0.000 0.000 0.230 17 D C 0.333 176.544 176.300 -0.149 0.000 1.139 17 D CA 0.427 54.367 54.000 -0.099 0.000 0.838 17 D CB 0.935 41.687 40.800 -0.079 0.000 1.149 17 D HN -0.038 nan 8.370 nan 0.000 0.526 18 V N 3.951 123.730 119.914 -0.225 0.000 2.385 18 V HA 0.220 4.340 4.120 0.000 0.000 0.269 18 V C 0.759 176.649 176.094 -0.340 0.000 1.043 18 V CA -0.268 61.821 62.300 -0.351 0.000 0.906 18 V CB 1.434 32.856 31.823 -0.668 0.000 0.995 18 V HN 0.454 nan 8.190 nan 0.000 0.467 19 T N 4.607 118.992 114.554 -0.282 0.000 2.859 19 T HA 0.598 4.948 4.350 0.000 0.000 0.281 19 T C -0.500 174.013 174.700 -0.312 0.000 1.005 19 T CA -0.327 61.603 62.100 -0.283 0.000 1.025 19 T CB 1.982 70.743 68.868 -0.178 0.000 0.977 19 T HN 0.350 nan 8.240 nan 0.000 0.458 20 V N 2.110 121.761 119.914 -0.439 0.000 2.604 20 V HA 0.833 4.953 4.120 0.000 0.000 0.305 20 V C -0.426 175.557 176.094 -0.184 0.000 1.043 20 V CA -0.553 61.536 62.300 -0.351 0.000 0.888 20 V CB 1.644 33.122 31.823 -0.575 0.000 0.995 20 V HN 1.094 nan 8.190 nan 0.000 0.429 21 A N 6.859 129.683 122.820 0.007 0.000 2.380 21 A HA 0.953 5.273 4.320 0.000 0.000 0.315 21 A C -2.919 174.660 177.584 -0.010 0.000 1.101 21 A CA -2.081 49.989 52.037 0.054 0.000 0.771 21 A CB 1.759 20.737 19.000 -0.037 0.000 1.287 21 A HN 0.629 nan 8.150 nan 0.000 0.436 22 P HA -0.001 nan 4.420 nan 0.000 0.261 22 P C 0.583 177.655 177.300 -0.381 0.000 1.173 22 P CA 0.861 63.432 63.100 -0.881 0.000 0.760 22 P CB 1.018 31.863 31.700 -1.424 0.000 0.783 23 S N 2.786 118.361 115.700 -0.209 0.000 2.807 23 S HA 0.111 4.581 4.470 0.000 0.000 0.247 23 S C 0.397 175.031 174.600 0.057 0.000 1.078 23 S CA 0.094 58.274 58.200 -0.034 0.000 0.867 23 S CB 0.048 63.262 63.200 0.023 0.000 0.797 23 S HN 0.574 nan 8.310 nan 0.000 0.515 24 N N -0.489 118.299 118.700 0.147 0.000 2.710 24 N HA 0.254 4.994 4.740 0.000 0.000 0.257 24 N C -2.275 173.371 175.510 0.227 0.000 1.327 24 N CA -0.299 52.858 53.050 0.178 0.000 0.861 24 N CB 1.400 39.950 38.487 0.106 0.000 1.532 24 N HN 0.210 nan 8.380 nan 0.000 0.499 25 F N 1.615 121.540 119.950 -0.041 0.000 2.541 25 F HA 0.542 5.069 4.527 0.000 0.000 0.368 25 F C -0.851 174.861 175.800 -0.147 0.000 1.530 25 F CA -0.791 57.068 58.000 -0.236 0.000 1.102 25 F CB -0.233 38.457 39.000 -0.516 0.000 1.382 25 F HN 0.574 nan 8.300 nan 0.000 0.541 26 A N 1.192 124.087 122.820 0.125 0.000 2.331 26 A HA 0.498 4.818 4.320 0.000 0.000 0.283 26 A C 0.660 178.249 177.584 0.008 0.000 1.142 26 A CA 0.075 52.119 52.037 0.013 0.000 0.812 26 A CB -0.067 18.947 19.000 0.024 0.000 1.074 26 A HN 0.659 nan 8.150 nan 0.000 0.497 27 N N 0.643 119.305 118.700 -0.063 0.000 2.754 27 N HA -0.194 4.546 4.740 0.000 0.000 0.248 27 N C 0.780 176.274 175.510 -0.026 0.000 1.093 27 N CA 1.116 54.138 53.050 -0.047 0.000 0.699 27 N CB -1.228 37.255 38.487 -0.007 0.000 1.016 27 N HN 2.013 nan 8.380 nan 0.000 0.552 28 G N -1.825 106.926 108.800 -0.082 0.000 2.155 28 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 28 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 28 G C -0.006 175.053 174.900 0.264 0.000 0.983 28 G CA 0.414 45.540 45.100 0.044 0.000 0.676 28 G HN 0.471 nan 8.290 nan 0.000 0.528 29 V N 0.879 120.957 119.914 0.273 0.000 2.350 29 V HA 0.747 4.867 4.120 0.000 0.000 0.285 29 V C 0.676 176.830 176.094 0.101 0.000 1.014 29 V CA -0.485 61.925 62.300 0.184 0.000 0.831 29 V CB 1.250 33.144 31.823 0.118 0.000 1.000 29 V HN 1.002 nan 8.190 nan 0.000 0.433 30 A N 4.363 127.020 122.820 -0.271 0.000 2.363 30 A HA 0.651 4.971 4.320 0.000 0.000 0.270 30 A C 0.013 177.454 177.584 -0.240 0.000 1.121 30 A CA -0.213 51.332 52.037 -0.819 0.000 0.800 30 A CB 0.470 18.673 19.000 -1.329 0.000 1.052 30 A HN 0.882 nan 8.150 nan 0.000 0.493 31 E N 2.612 122.716 120.200 -0.160 0.000 2.272 31 E HA 0.469 4.819 4.350 0.000 0.000 0.269 31 E C -1.603 175.052 176.600 0.092 0.000 0.877 31 E CA -0.576 55.893 56.400 0.115 0.000 0.755 31 E CB 1.203 30.975 29.700 0.120 0.000 1.192 31 E HN 0.748 nan 8.360 nan 0.000 0.422 32 W N 5.000 126.384 121.300 0.141 0.000 2.736 32 W HA 0.534 5.194 4.660 -0.000 0.000 0.335 32 W C -0.619 175.906 176.519 0.010 0.000 1.059 32 W CA -0.834 56.540 57.345 0.049 0.000 1.226 32 W CB 1.813 31.298 29.460 0.042 0.000 1.416 32 W HN 0.380 nan 8.180 nan 0.000 0.505 33 I N 1.969 122.651 120.570 0.186 0.000 2.686 33 I HA 0.141 4.311 4.170 0.000 0.000 0.295 33 I C 0.531 176.675 176.117 0.045 0.000 1.114 33 I CA -0.718 60.645 61.300 0.106 0.000 1.038 33 I CB 1.877 39.922 38.000 0.075 0.000 1.238 33 I HN 0.313 nan 8.210 nan 0.000 0.420 34 S N 3.295 119.019 115.700 0.040 0.000 2.634 34 S HA 0.407 4.877 4.470 0.000 0.000 0.261 34 S C 0.361 174.963 174.600 0.003 0.000 1.271 34 S CA -0.397 57.797 58.200 -0.010 0.000 0.985 34 S CB 1.518 64.724 63.200 0.009 0.000 0.968 34 S HN 0.623 nan 8.310 nan 0.000 0.568 35 S N 0.470 116.160 115.700 -0.018 0.000 2.634 35 S HA 0.410 4.880 4.470 0.000 0.000 0.261 35 S C 0.393 174.992 174.600 -0.001 0.000 1.271 35 S CA -0.276 57.917 58.200 -0.012 0.000 0.985 35 S CB -0.719 62.467 63.200 -0.024 0.000 0.968 35 S HN 0.861 nan 8.310 nan 0.000 0.568 36 N N -0.529 118.168 118.700 -0.005 0.000 6.681 36 N HA -0.179 4.561 4.740 0.000 0.000 0.407 36 N C -0.874 174.635 175.510 -0.002 0.000 0.934 36 N CA 0.832 53.880 53.050 -0.004 0.000 1.206 36 N CB -1.179 37.305 38.487 -0.006 0.000 0.835 36 N HN 0.732 nan 8.380 nan 0.000 0.310 37 S N 1.164 116.860 115.700 -0.006 0.000 3.074 37 S HA -0.136 4.334 4.470 0.000 0.000 0.359 37 S C 1.456 176.053 174.600 -0.005 0.000 1.207 37 S CA 0.491 58.687 58.200 -0.008 0.000 1.061 37 S CB 0.820 64.011 63.200 -0.015 0.000 0.769 37 S HN 0.589 nan 8.310 nan 0.000 0.512 38 R N 3.997 124.497 120.500 0.000 0.000 2.117 38 R HA -0.165 4.175 4.340 0.000 0.000 0.243 38 R C 2.297 178.594 176.300 -0.005 0.000 1.143 38 R CA 2.214 58.318 56.100 0.006 0.000 0.968 38 R CB -1.218 29.089 30.300 0.012 0.000 0.863 38 R HN 0.787 nan 8.270 nan 0.000 0.444 39 S N -0.537 115.155 115.700 -0.012 0.000 2.440 39 S HA -0.178 4.292 4.470 0.000 0.000 0.238 39 S C 1.000 175.568 174.600 -0.053 0.000 1.010 39 S CA 1.258 59.443 58.200 -0.025 0.000 0.972 39 S CB -0.195 62.992 63.200 -0.022 0.000 0.774 39 S HN 0.650 nan 8.310 nan 0.000 0.501 40 Q N 0.518 120.285 119.800 -0.055 0.000 2.115 40 Q HA 0.606 4.946 4.340 0.000 0.000 0.249 40 Q C -0.058 175.896 176.000 -0.077 0.000 0.830 40 Q CA -0.138 55.609 55.803 -0.093 0.000 1.104 40 Q CB 1.069 29.757 28.738 -0.083 0.000 1.207 40 Q HN 0.569 nan 8.270 nan 0.000 0.464 41 A N 0.314 123.109 122.820 -0.041 0.000 2.279 41 A HA 0.594 4.914 4.320 0.000 0.000 0.303 41 A C -1.081 176.510 177.584 0.012 0.000 1.108 41 A CA -0.353 51.703 52.037 0.033 0.000 0.830 41 A CB 0.447 19.475 19.000 0.046 0.000 1.106 41 A HN 0.227 nan 8.150 nan 0.000 0.493 42 Y N 0.429 120.692 120.300 -0.063 0.000 2.301 42 Y HA 0.490 5.040 4.550 0.000 0.000 0.325 42 Y C 0.662 176.546 175.900 -0.027 0.000 1.203 42 Y CA 0.404 58.466 58.100 -0.064 0.000 1.255 42 Y CB 1.118 39.528 38.460 -0.084 0.000 1.232 42 Y HN 0.671 nan 8.280 nan 0.000 0.501 43 K N 1.505 121.988 120.400 0.138 0.000 2.422 43 K HA 0.780 5.100 4.320 0.000 0.000 0.251 43 K C -2.223 174.477 176.600 0.166 0.000 0.933 43 K CA -0.633 55.739 56.287 0.143 0.000 0.798 43 K CB 1.659 34.224 32.500 0.109 0.000 1.238 43 K HN 0.493 nan 8.250 nan 0.000 0.428 44 V N 2.571 122.629 119.914 0.239 0.000 2.686 44 V HA 0.491 4.611 4.120 0.000 0.000 0.306 44 V C -0.687 175.665 176.094 0.430 0.000 1.065 44 V CA -0.641 61.819 62.300 0.266 0.000 0.894 44 V CB 1.885 33.820 31.823 0.188 0.000 1.004 44 V HN 1.015 nan 8.190 nan 0.000 0.424 45 T N 0.772 115.533 114.554 0.345 0.000 2.903 45 T HA 0.770 5.120 4.350 0.000 0.000 0.299 45 T C -0.933 173.963 174.700 0.327 0.000 1.093 45 T CA -0.721 61.599 62.100 0.368 0.000 1.002 45 T CB 1.785 70.793 68.868 0.234 0.000 1.127 45 T HN 0.984 nan 8.240 nan 0.000 0.488 46 C N 2.377 121.875 119.300 0.330 0.000 2.985 46 C HA 0.943 5.403 4.460 0.000 0.000 0.314 46 C C -1.145 173.947 174.990 0.171 0.000 1.215 46 C CA 0.266 59.443 59.018 0.265 0.000 1.414 46 C CB 0.759 28.709 27.740 0.350 0.000 1.842 46 C HN 1.631 nan 8.230 nan 0.000 0.477 47 S N 3.181 118.971 115.700 0.149 0.000 2.543 47 S HA 0.765 5.235 4.470 0.000 0.000 0.274 47 S C -1.525 173.077 174.600 0.003 0.000 1.149 47 S CA -0.585 57.668 58.200 0.088 0.000 0.866 47 S CB 0.928 64.177 63.200 0.081 0.000 1.111 47 S HN 1.528 nan 8.310 nan 0.000 0.457 48 V N 1.583 121.437 119.914 -0.100 0.000 2.540 48 V HA 0.893 5.013 4.120 0.000 0.000 0.302 48 V C -0.111 175.871 176.094 -0.186 0.000 1.035 48 V CA -0.900 61.208 62.300 -0.320 0.000 0.873 48 V CB 1.195 32.683 31.823 -0.559 0.000 0.992 48 V HN 1.224 nan 8.190 nan 0.000 0.428 49 R N 2.244 122.641 120.500 -0.172 0.000 2.808 49 R HA 0.727 5.067 4.340 0.000 0.000 0.272 49 R C -0.939 175.296 176.300 -0.108 0.000 0.995 49 R CA -0.990 55.047 56.100 -0.106 0.000 0.917 49 R CB 1.877 32.140 30.300 -0.060 0.000 1.217 49 R HN 0.521 nan 8.270 nan 0.000 0.471 50 Q N 1.312 121.063 119.800 -0.081 0.000 2.472 50 Q HA 0.121 4.461 4.340 0.000 0.000 0.227 50 Q C 0.277 176.247 176.000 -0.050 0.000 1.156 50 Q CA 0.137 55.897 55.803 -0.071 0.000 0.924 50 Q CB 0.984 29.684 28.738 -0.063 0.000 1.354 50 Q HN 0.816 nan 8.270 nan 0.000 0.525 51 S N 1.403 117.076 115.700 -0.044 0.000 2.474 51 S HA -0.017 4.453 4.470 0.000 0.000 0.235 51 S C 0.689 175.278 174.600 -0.018 0.000 0.997 51 S CA 0.610 58.795 58.200 -0.025 0.000 0.949 51 S CB -0.165 63.028 63.200 -0.013 0.000 0.766 51 S HN 0.673 nan 8.310 nan 0.000 0.517 52 S N -1.160 114.525 115.700 -0.024 0.000 2.694 52 S HA 0.728 5.198 4.470 0.000 0.000 0.273 52 S C 0.818 175.401 174.600 -0.027 0.000 1.180 52 S CA -0.342 57.848 58.200 -0.017 0.000 0.864 52 S CB 0.499 63.696 63.200 -0.005 0.000 1.198 52 S HN 0.616 nan 8.310 nan 0.000 0.499 53 A N 0.596 123.405 122.820 -0.018 0.000 1.933 53 A HA -0.005 4.315 4.320 0.000 0.000 0.218 53 A C 1.921 179.472 177.584 -0.056 0.000 1.175 53 A CA 1.762 53.784 52.037 -0.026 0.000 0.628 53 A CB -0.893 18.105 19.000 -0.003 0.000 0.814 53 A HN 0.742 nan 8.150 nan 0.000 0.444 54 Q N -0.943 118.828 119.800 -0.049 0.000 2.246 54 Q HA 0.172 4.512 4.340 0.000 0.000 0.222 54 Q C -0.695 175.236 176.000 -0.115 0.000 0.851 54 Q CA -0.158 55.578 55.803 -0.112 0.000 0.945 54 Q CB 0.412 29.146 28.738 -0.006 0.000 1.122 54 Q HN 0.523 nan 8.270 nan 0.000 0.508 55 N N 1.200 119.864 118.700 -0.061 0.000 2.272 55 N HA 0.394 5.134 4.740 0.000 0.000 0.305 55 N C -0.854 174.627 175.510 -0.048 0.000 1.103 55 N CA -0.450 52.576 53.050 -0.041 0.000 0.791 55 N CB 1.928 40.413 38.487 -0.003 0.000 1.356 55 N HN -0.033 nan 8.380 nan 0.000 0.486 56 R N 0.765 121.241 120.500 -0.040 0.000 2.589 56 R HA 0.411 4.751 4.340 0.000 0.000 0.293 56 R C -0.417 175.860 176.300 -0.038 0.000 0.963 56 R CA -0.672 55.385 56.100 -0.072 0.000 0.905 56 R CB 2.218 32.462 30.300 -0.095 0.000 1.144 56 R HN 0.409 nan 8.270 nan 0.000 0.459 57 K N 2.581 122.931 120.400 -0.083 0.000 2.376 57 K HA 0.292 4.612 4.320 0.000 0.000 0.257 57 K C -1.462 175.100 176.600 -0.064 0.000 0.939 57 K CA -0.530 55.752 56.287 -0.008 0.000 0.809 57 K CB 1.013 33.517 32.500 0.006 0.000 1.121 57 K HN 0.399 nan 8.250 nan 0.000 0.425 58 Y N 1.194 121.506 120.300 0.020 0.000 2.310 58 Y HA 0.270 4.820 4.550 0.000 0.000 0.326 58 Y C 0.223 176.143 175.900 0.035 0.000 1.151 58 Y CA -0.150 57.967 58.100 0.028 0.000 1.195 58 Y CB 2.231 40.705 38.460 0.023 0.000 1.210 58 Y HN 0.403 nan 8.280 nan 0.000 0.483 59 T N 5.373 120.042 114.554 0.192 0.000 2.934 59 T HA 0.432 4.782 4.350 0.000 0.000 0.328 59 T C -0.684 174.107 174.700 0.152 0.000 1.068 59 T CA -0.530 61.654 62.100 0.140 0.000 1.018 59 T CB -0.096 68.830 68.868 0.097 0.000 1.009 59 T HN 0.226 nan 8.240 nan 0.000 0.471 60 I N 3.156 123.809 120.570 0.138 0.000 2.428 60 I HA 0.540 4.710 4.170 0.000 0.000 0.296 60 I C 0.345 176.534 176.117 0.119 0.000 0.985 60 I CA -0.824 60.552 61.300 0.127 0.000 1.260 60 I CB 1.169 39.218 38.000 0.081 0.000 1.389 60 I HN 0.367 nan 8.210 nan 0.000 0.484 61 K N 4.653 125.135 120.400 0.137 0.000 2.468 61 K HA 0.724 5.044 4.320 0.000 0.000 0.252 61 K C -1.470 175.216 176.600 0.144 0.000 0.932 61 K CA -0.659 55.713 56.287 0.141 0.000 0.794 61 K CB 3.260 35.852 32.500 0.153 0.000 1.241 61 K HN 0.299 nan 8.250 nan 0.000 0.428 62 V N 1.882 121.873 119.914 0.128 0.000 2.789 62 V HA 0.366 4.486 4.120 0.000 0.000 0.311 62 V C -0.809 175.321 176.094 0.060 0.000 1.073 62 V CA -0.865 61.499 62.300 0.107 0.000 0.921 62 V CB 2.262 34.142 31.823 0.095 0.000 1.009 62 V HN 0.714 nan 8.190 nan 0.000 0.426 63 E N 2.056 122.259 120.200 0.006 0.000 2.199 63 E HA 0.631 4.981 4.350 0.000 0.000 0.265 63 E C -1.570 174.900 176.600 -0.217 0.000 0.882 63 E CA -0.511 55.785 56.400 -0.174 0.000 0.759 63 E CB 2.509 32.095 29.700 -0.190 0.000 1.148 63 E HN 0.445 nan 8.360 nan 0.000 0.412 64 V N 5.753 125.490 119.914 -0.294 0.000 2.357 64 V HA 0.380 4.500 4.120 0.000 0.000 0.284 64 V C -2.152 173.644 176.094 -0.497 0.000 1.018 64 V CA -1.654 60.392 62.300 -0.422 0.000 0.841 64 V CB 1.274 33.017 31.823 -0.133 0.000 0.991 64 V HN 0.572 nan 8.190 nan 0.000 0.437 65 P HA 0.396 nan 4.420 nan 0.000 0.287 65 P C -1.276 175.643 177.300 -0.634 0.000 1.270 65 P CA -0.944 61.811 63.100 -0.575 0.000 0.844 65 P CB 1.901 33.303 31.700 -0.497 0.000 1.068 66 K N 2.591 122.488 120.400 -0.838 0.000 2.299 66 K HA 0.268 4.588 4.320 0.000 0.000 0.268 66 K C -0.899 175.337 176.600 -0.607 0.000 1.075 66 K CA -0.766 54.923 56.287 -0.998 0.000 0.936 66 K CB -0.689 30.482 32.500 -2.214 0.000 1.228 66 K HN 0.132 nan 8.250 nan 0.000 0.454 67 V N 3.577 123.266 119.914 -0.375 0.000 2.599 67 V HA 0.436 4.556 4.120 0.000 0.000 0.300 67 V C 0.421 176.398 176.094 -0.194 0.000 1.034 67 V CA 0.622 62.779 62.300 -0.237 0.000 1.115 67 V CB 0.139 31.874 31.823 -0.146 0.000 0.934 67 V HN 0.900 nan 8.190 nan 0.000 0.485 68 A N 4.198 126.925 122.820 -0.155 0.000 2.599 68 A HA 0.788 5.108 4.320 0.000 0.000 0.290 68 A C -0.496 177.044 177.584 -0.073 0.000 1.101 68 A CA -0.637 51.336 52.037 -0.107 0.000 0.674 68 A CB 1.797 20.728 19.000 -0.115 0.000 1.277 68 A HN 0.588 nan 8.150 nan 0.000 0.419 69 T N 1.577 116.102 114.554 -0.048 0.000 2.794 69 T HA 0.534 4.884 4.350 0.000 0.000 0.280 69 T C -0.400 174.286 174.700 -0.024 0.000 0.987 69 T CA -0.198 61.882 62.100 -0.033 0.000 0.993 69 T CB 1.170 70.024 68.868 -0.024 0.000 0.939 69 T HN 0.614 nan 8.240 nan 0.000 0.449 70 Q N 2.474 122.262 119.800 -0.020 0.000 2.307 70 Q HA 0.440 4.780 4.340 0.000 0.000 0.262 70 Q C -1.190 174.806 176.000 -0.006 0.000 0.961 70 Q CA -0.528 55.268 55.803 -0.011 0.000 0.882 70 Q CB 0.904 29.637 28.738 -0.009 0.000 1.264 70 Q HN 0.565 nan 8.270 nan 0.000 0.446 71 T N 3.086 117.638 114.554 -0.003 0.000 2.770 71 T HA 0.525 4.875 4.350 0.000 0.000 0.283 71 T C -0.973 173.728 174.700 0.002 0.000 0.988 71 T CA -0.472 61.627 62.100 -0.001 0.000 0.957 71 T CB 1.311 70.178 68.868 -0.001 0.000 0.930 71 T HN 0.393 nan 8.240 nan 0.000 0.443 72 V N 2.280 122.195 119.914 0.002 0.000 2.567 72 V HA 0.630 4.750 4.120 0.000 0.000 0.298 72 V C 0.844 176.939 176.094 0.003 0.000 1.047 72 V CA -0.307 61.995 62.300 0.003 0.000 0.880 72 V CB 1.346 33.172 31.823 0.004 0.000 1.009 72 V HN 1.171 nan 8.190 nan 0.000 0.429 73 G N 3.359 112.161 108.800 0.003 0.000 2.153 73 G HA2 0.041 4.001 3.960 0.000 0.000 0.252 73 G HA3 0.041 4.001 3.960 0.000 0.000 0.252 73 G C 1.224 176.125 174.900 0.002 0.000 0.994 73 G CA 0.873 45.975 45.100 0.002 0.000 0.698 73 G HN 2.425 nan 8.290 nan 0.000 0.521 74 G N -2.930 105.871 108.800 0.001 0.000 2.176 74 G HA2 -0.020 3.940 3.960 0.000 0.000 0.253 74 G HA3 -0.020 3.940 3.960 0.000 0.000 0.253 74 G C 0.354 175.254 174.900 -0.000 0.000 0.979 74 G CA 0.540 45.640 45.100 0.000 0.000 0.641 74 G HN 1.690 nan 8.290 nan 0.000 0.530 75 V N 2.251 122.165 119.914 -0.000 0.000 2.383 75 V HA 0.541 4.661 4.120 0.000 0.000 0.275 75 V C 0.392 176.485 176.094 -0.002 0.000 1.036 75 V CA -0.267 62.032 62.300 -0.001 0.000 0.889 75 V CB 1.336 33.158 31.823 -0.000 0.000 0.985 75 V HN 0.540 nan 8.190 nan 0.000 0.459 76 E N 6.176 126.373 120.200 -0.004 0.000 2.191 76 E HA 0.795 5.145 4.350 0.000 0.000 0.274 76 E C -1.414 175.181 176.600 -0.008 0.000 0.948 76 E CA -0.867 55.529 56.400 -0.006 0.000 0.802 76 E CB 2.348 32.044 29.700 -0.007 0.000 1.137 76 E HN 0.485 nan 8.360 nan 0.000 0.397 77 L N 2.162 123.379 121.223 -0.010 0.000 2.370 77 L HA 0.479 4.819 4.340 0.000 0.000 0.266 77 L C -2.519 174.339 176.870 -0.019 0.000 1.002 77 L CA -2.711 52.121 54.840 -0.012 0.000 0.818 77 L CB 2.471 44.524 42.059 -0.010 0.000 1.325 77 L HN 0.412 nan 8.230 nan 0.000 0.418 78 P HA 0.201 nan 4.420 nan 0.000 0.282 78 P C -0.811 176.466 177.300 -0.038 0.000 1.274 78 P CA -0.188 62.893 63.100 -0.032 0.000 0.770 78 P CB 1.177 32.860 31.700 -0.028 0.000 0.867 79 V N 0.691 120.573 119.914 -0.053 0.000 3.084 79 V HA 0.976 5.096 4.120 0.000 0.000 0.311 79 V C -1.202 174.829 176.094 -0.105 0.000 1.311 79 V CA -1.620 60.643 62.300 -0.061 0.000 1.062 79 V CB 1.544 33.340 31.823 -0.045 0.000 1.113 79 V HN 0.387 nan 8.190 nan 0.000 0.468 80 A N -0.556 122.192 122.820 -0.121 0.000 2.311 80 A HA 0.882 5.202 4.320 0.000 0.000 0.306 80 A C 0.932 178.396 177.584 -0.200 0.000 1.189 80 A CA -0.064 51.848 52.037 -0.208 0.000 0.791 80 A CB 1.162 20.037 19.000 -0.208 0.000 1.172 80 A HN 2.107 nan 8.150 nan 0.000 0.481 81 A N 3.117 125.756 122.820 -0.302 0.000 1.917 81 A HA 0.143 4.463 4.320 0.000 0.000 0.219 81 A C 0.899 178.441 177.584 -0.071 0.000 1.182 81 A CA 1.849 53.762 52.037 -0.206 0.000 0.633 81 A CB -0.416 18.409 19.000 -0.291 0.000 0.819 81 A HN 1.456 nan 8.150 nan 0.000 0.448 82 W N -3.914 117.369 121.300 -0.028 0.000 2.895 82 W HA 0.735 5.395 4.660 -0.000 0.000 0.377 82 W C -1.035 175.442 176.519 -0.070 0.000 1.191 82 W CA -1.150 56.185 57.345 -0.015 0.000 1.179 82 W CB 0.505 29.967 29.460 0.004 0.000 1.469 82 W HN -0.078 nan 8.180 nan 0.000 0.577 83 R N 0.897 121.595 120.500 0.329 0.000 2.673 83 R HA 0.496 4.836 4.340 0.000 0.000 0.281 83 R C -0.802 175.546 176.300 0.079 0.000 0.991 83 R CA -0.726 55.370 56.100 -0.006 0.000 0.896 83 R CB 2.646 32.710 30.300 -0.393 0.000 1.201 83 R HN 0.417 nan 8.270 nan 0.000 0.457 84 S N 1.727 117.417 115.700 -0.016 0.000 2.508 84 S HA 0.464 4.934 4.470 0.000 0.000 0.284 84 S C -1.332 173.158 174.600 -0.184 0.000 1.192 84 S CA -0.411 57.819 58.200 0.051 0.000 1.070 84 S CB 0.411 63.692 63.200 0.134 0.000 1.004 84 S HN 0.405 nan 8.310 nan 0.000 0.493 85 Y N 3.974 124.321 120.300 0.077 0.000 2.328 85 Y HA 0.527 5.077 4.550 0.000 0.000 0.333 85 Y C -0.141 175.792 175.900 0.055 0.000 0.958 85 Y CA -0.901 57.236 58.100 0.062 0.000 1.167 85 Y CB 1.336 39.829 38.460 0.055 0.000 1.151 85 Y HN 0.550 nan 8.280 nan 0.000 0.470 86 L N 2.992 124.319 121.223 0.173 0.000 2.322 86 L HA 0.762 5.102 4.340 0.000 0.000 0.279 86 L C -0.302 176.648 176.870 0.134 0.000 1.036 86 L CA -0.117 54.799 54.840 0.127 0.000 0.807 86 L CB 1.732 43.846 42.059 0.091 0.000 1.226 86 L HN 0.511 nan 8.230 nan 0.000 0.433 87 S N 6.679 122.442 115.700 0.106 0.000 2.737 87 S HA 0.694 5.164 4.470 0.000 0.000 0.269 87 S C -0.836 173.808 174.600 0.074 0.000 1.150 87 S CA -0.816 57.442 58.200 0.097 0.000 1.077 87 S CB 0.364 63.620 63.200 0.093 0.000 1.075 87 S HN 0.747 nan 8.310 nan 0.000 0.476 88 M N 3.034 122.678 119.600 0.073 0.000 2.535 88 M HA 0.677 5.157 4.480 0.000 0.000 0.314 88 M C -1.362 174.981 176.300 0.073 0.000 1.153 88 M CA -0.778 54.559 55.300 0.062 0.000 0.924 88 M CB 2.052 34.680 32.600 0.046 0.000 1.710 88 M HN 0.315 nan 8.290 nan 0.000 0.451 89 K N 2.643 123.082 120.400 0.066 0.000 2.413 89 K HA 0.644 4.964 4.320 0.000 0.000 0.257 89 K C -1.841 174.805 176.600 0.077 0.000 0.946 89 K CA -0.736 55.598 56.287 0.079 0.000 0.823 89 K CB 2.549 35.087 32.500 0.063 0.000 1.109 89 K HN 0.646 nan 8.250 nan 0.000 0.427 90 L N 2.265 123.556 121.223 0.113 0.000 2.349 90 L HA 0.425 4.765 4.340 0.000 0.000 0.278 90 L C -1.022 175.938 176.870 0.151 0.000 0.996 90 L CA 0.123 55.024 54.840 0.102 0.000 0.825 90 L CB 1.892 43.985 42.059 0.057 0.000 1.243 90 L HN 0.482 nan 8.230 nan 0.000 0.412 91 T N 6.785 121.400 114.554 0.102 0.000 2.771 91 T HA 0.661 5.011 4.350 0.000 0.000 0.281 91 T C -0.214 174.542 174.700 0.093 0.000 0.982 91 T CA -0.048 62.110 62.100 0.096 0.000 0.978 91 T CB 0.615 69.520 68.868 0.062 0.000 0.930 91 T HN 0.451 nan 8.240 nan 0.000 0.447 92 I N 5.104 125.737 120.570 0.105 0.000 2.478 92 I HA 0.330 4.500 4.170 0.000 0.000 0.287 92 I C -2.522 173.624 176.117 0.049 0.000 1.042 92 I CA -2.745 58.608 61.300 0.089 0.000 1.067 92 I CB 2.426 40.501 38.000 0.125 0.000 1.233 92 I HN 0.306 nan 8.210 nan 0.000 0.431 93 P HA 0.099 nan 4.420 nan 0.000 0.269 93 P C 1.129 178.367 177.300 -0.102 0.000 1.209 93 P CA -0.209 62.894 63.100 0.005 0.000 0.776 93 P CB 0.590 32.383 31.700 0.154 0.000 0.876 94 I N -2.252 118.120 120.570 -0.329 0.000 3.083 94 I HA -0.113 4.057 4.170 0.000 0.000 0.273 94 I C 0.578 176.459 176.117 -0.393 0.000 1.297 94 I CA 1.298 62.377 61.300 -0.368 0.000 1.452 94 I CB -0.735 37.004 38.000 -0.435 0.000 1.078 94 I HN 0.083 nan 8.210 nan 0.000 0.484 95 F N 2.426 122.387 119.950 0.019 0.000 2.710 95 F HA 0.370 4.897 4.527 -0.000 0.000 0.298 95 F C 1.890 177.700 175.800 0.017 0.000 1.137 95 F CA -0.192 57.817 58.000 0.016 0.000 1.444 95 F CB -0.670 38.338 39.000 0.013 0.000 1.111 95 F HN 0.032 nan 8.300 nan 0.000 0.580 96 A N 1.040 123.939 122.820 0.132 0.000 2.492 96 A HA 0.394 4.714 4.320 0.000 0.000 0.254 96 A C 0.827 178.451 177.584 0.067 0.000 1.091 96 A CA 0.102 52.197 52.037 0.095 0.000 0.768 96 A CB -0.381 18.661 19.000 0.071 0.000 1.028 96 A HN 0.307 nan 8.150 nan 0.000 0.498 97 T N 0.526 115.117 114.554 0.062 0.000 2.810 97 T HA 0.217 4.567 4.350 0.000 0.000 0.277 97 T C 0.976 175.696 174.700 0.034 0.000 0.973 97 T CA -0.236 61.892 62.100 0.046 0.000 0.949 97 T CB 0.369 69.263 68.868 0.044 0.000 1.075 97 T HN 0.461 nan 8.240 nan 0.000 0.537 98 N N 0.260 118.976 118.700 0.027 0.000 2.289 98 N HA -0.040 4.700 4.740 0.000 0.000 0.184 98 N C 2.098 177.616 175.510 0.014 0.000 1.016 98 N CA 1.262 54.324 53.050 0.020 0.000 0.872 98 N CB -0.593 37.904 38.487 0.017 0.000 0.973 98 N HN 0.633 nan 8.380 nan 0.000 0.433 99 S N 0.526 116.235 115.700 0.015 0.000 2.371 99 S HA -0.057 4.413 4.470 0.000 0.000 0.224 99 S C 1.199 175.806 174.600 0.010 0.000 1.029 99 S CA 0.826 59.032 58.200 0.010 0.000 0.978 99 S CB -0.189 63.019 63.200 0.012 0.000 0.833 99 S HN 0.304 nan 8.310 nan 0.000 0.466 100 D N 1.327 121.739 120.400 0.019 0.000 2.123 100 D HA -0.072 4.568 4.640 0.000 0.000 0.196 100 D C 2.013 178.320 176.300 0.012 0.000 0.992 100 D CA 0.881 54.894 54.000 0.021 0.000 0.833 100 D CB -0.531 40.292 40.800 0.038 0.000 0.954 100 D HN 0.364 nan 8.370 nan 0.000 0.455 101 C N 0.671 119.977 119.300 0.010 0.000 2.440 101 C HA -0.057 4.403 4.460 0.000 0.000 0.278 101 C C 2.626 177.602 174.990 -0.024 0.000 1.295 101 C CA 0.234 59.248 59.018 -0.006 0.000 1.738 101 C CB -0.760 26.980 27.740 0.000 0.000 1.987 101 C HN 0.395 nan 8.230 nan 0.000 0.492 102 E N 0.318 120.508 120.200 -0.017 0.000 2.110 102 E HA -0.227 4.123 4.350 0.000 0.000 0.193 102 E C 1.966 178.551 176.600 -0.025 0.000 0.988 102 E CA 0.935 57.321 56.400 -0.024 0.000 0.804 102 E CB -0.185 29.506 29.700 -0.015 0.000 0.745 102 E HN 0.503 nan 8.360 nan 0.000 0.458 103 L N 0.660 121.873 121.223 -0.016 0.000 2.056 103 L HA -0.146 4.194 4.340 0.000 0.000 0.207 103 L C 1.996 178.854 176.870 -0.020 0.000 1.078 103 L CA 1.444 56.275 54.840 -0.014 0.000 0.749 103 L CB -0.152 41.904 42.059 -0.005 0.000 0.901 103 L HN 0.146 nan 8.230 nan 0.000 0.433 104 I N -1.745 118.812 120.570 -0.023 0.000 2.264 104 I HA -0.295 3.875 4.170 0.000 0.000 0.248 104 I C 2.279 178.367 176.117 -0.048 0.000 1.111 104 I CA 1.048 62.330 61.300 -0.030 0.000 1.382 104 I CB -0.300 37.681 38.000 -0.032 0.000 1.060 104 I HN 0.075 nan 8.210 nan 0.000 0.418 105 V N 0.753 120.631 119.914 -0.059 0.000 2.358 105 V HA -0.275 3.845 4.120 0.000 0.000 0.246 105 V C 2.391 178.452 176.094 -0.054 0.000 1.047 105 V CA 1.788 64.045 62.300 -0.072 0.000 1.035 105 V CB -0.620 31.155 31.823 -0.081 0.000 0.658 105 V HN 0.380 nan 8.190 nan 0.000 0.452 106 K N 0.173 120.548 120.400 -0.041 0.000 2.147 106 K HA -0.141 4.179 4.320 0.000 0.000 0.205 106 K C 2.273 178.855 176.600 -0.029 0.000 1.049 106 K CA 1.415 57.683 56.287 -0.033 0.000 0.936 106 K CB -0.379 32.106 32.500 -0.025 0.000 0.722 106 K HN 0.489 nan 8.250 nan 0.000 0.446 107 A N 1.312 124.116 122.820 -0.027 0.000 1.902 107 A HA -0.156 4.164 4.320 0.000 0.000 0.217 107 A C 2.122 179.691 177.584 -0.025 0.000 1.181 107 A CA 1.406 53.430 52.037 -0.022 0.000 0.623 107 A CB -0.413 18.576 19.000 -0.018 0.000 0.818 107 A HN 0.177 nan 8.150 nan 0.000 0.443 108 M N -0.948 118.632 119.600 -0.034 0.000 2.159 108 M HA -0.229 4.251 4.480 0.000 0.000 0.263 108 M C 2.419 178.699 176.300 -0.033 0.000 1.063 108 M CA 1.688 56.967 55.300 -0.035 0.000 1.110 108 M CB -0.398 32.172 32.600 -0.051 0.000 1.374 108 M HN 0.511 nan 8.290 nan 0.000 0.411 109 Q N -0.415 119.364 119.800 -0.036 0.000 2.079 109 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 109 Q C 2.239 178.224 176.000 -0.024 0.000 0.974 109 Q CA 1.386 57.170 55.803 -0.032 0.000 0.840 109 Q CB -0.369 28.348 28.738 -0.036 0.000 0.898 109 Q HN 0.665 nan 8.270 nan 0.000 0.430 110 G N 1.210 109.997 108.800 -0.022 0.000 2.418 110 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 110 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 110 G C 1.402 176.292 174.900 -0.017 0.000 1.158 110 G CA 0.625 45.714 45.100 -0.018 0.000 0.771 110 G HN 0.249 nan 8.290 nan 0.000 0.545 111 L N 0.278 121.490 121.223 -0.017 0.000 2.043 111 L HA -0.013 4.327 4.340 0.000 0.000 0.212 111 L C 2.324 179.187 176.870 -0.012 0.000 1.075 111 L CA 1.647 56.479 54.840 -0.014 0.000 0.752 111 L CB -0.209 41.842 42.059 -0.013 0.000 0.891 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 L N -0.826 120.389 121.223 -0.012 0.000 2.607 112 L HA 0.089 4.429 4.340 0.000 0.000 0.228 112 L C 0.998 177.863 176.870 -0.008 0.000 1.123 112 L CA -0.235 54.600 54.840 -0.008 0.000 0.890 112 L CB -0.474 41.581 42.059 -0.007 0.000 1.103 112 L HN 0.110 nan 8.230 nan 0.000 0.468 113 K N 1.567 121.961 120.400 -0.011 0.000 2.485 113 K HA -0.050 4.270 4.320 0.000 0.000 0.277 113 K C -0.376 176.219 176.600 -0.007 0.000 0.990 113 K CA -0.163 56.118 56.287 -0.011 0.000 0.994 113 K CB 0.506 32.998 32.500 -0.012 0.000 0.906 113 K HN -0.077 nan 8.250 nan 0.000 0.488 114 D N 1.983 122.380 120.400 -0.005 0.000 2.533 114 D HA 0.045 4.685 4.640 0.000 0.000 0.236 114 D C 1.103 177.401 176.300 -0.004 0.000 1.137 114 D CA 1.789 55.788 54.000 -0.002 0.000 0.867 114 D CB 0.599 41.399 40.800 -0.001 0.000 1.170 114 D HN 0.799 nan 8.370 nan 0.000 0.474 115 G N 2.757 111.555 108.800 -0.003 0.000 2.258 115 G HA2 -0.272 3.688 3.960 0.000 0.000 0.233 115 G HA3 -0.272 3.688 3.960 0.000 0.000 0.233 115 G C 0.587 175.480 174.900 -0.013 0.000 1.006 115 G CA -0.269 44.828 45.100 -0.005 0.000 0.620 115 G HN 0.528 nan 8.290 nan 0.000 0.511 116 N N 1.779 120.470 118.700 -0.015 0.000 2.467 116 N HA 0.423 5.163 4.740 0.000 0.000 0.262 116 N C -1.007 174.485 175.510 -0.029 0.000 1.234 116 N CA -1.191 51.846 53.050 -0.022 0.000 0.952 116 N CB 0.740 39.215 38.487 -0.020 0.000 1.158 116 N HN 0.039 nan 8.380 nan 0.000 0.463 117 P HA -0.175 nan 4.420 nan 0.000 0.214 117 P C 1.292 178.565 177.300 -0.044 0.000 1.172 117 P CA 1.196 64.259 63.100 -0.063 0.000 0.925 117 P CB 0.156 31.811 31.700 -0.075 0.000 0.793 118 I N -0.135 120.417 120.570 -0.030 0.000 2.118 118 I HA -0.192 3.978 4.170 0.000 0.000 0.241 118 I C -0.554 175.561 176.117 -0.003 0.000 1.070 118 I CA 2.441 63.732 61.300 -0.015 0.000 1.327 118 I CB -2.225 35.770 38.000 -0.009 0.000 1.034 118 I HN 0.154 nan 8.210 nan 0.000 0.405 119 P HA -0.084 nan 4.420 nan 0.000 0.218 119 P C 1.613 178.921 177.300 0.012 0.000 1.149 119 P CA 1.556 64.660 63.100 0.007 0.000 0.817 119 P CB -0.034 31.669 31.700 0.004 0.000 0.785 120 S N 0.708 116.412 115.700 0.006 0.000 2.368 120 S HA -0.052 4.418 4.470 0.000 0.000 0.224 120 S C 2.330 176.949 174.600 0.031 0.000 1.029 120 S CA 1.278 59.488 58.200 0.016 0.000 0.988 120 S CB -1.077 62.126 63.200 0.005 0.000 0.838 120 S HN 0.199 nan 8.310 nan 0.000 0.462 121 A N 1.848 124.681 122.820 0.021 0.000 1.858 121 A HA -0.053 4.267 4.320 0.000 0.000 0.216 121 A C 2.120 179.732 177.584 0.047 0.000 1.190 121 A CA 1.320 53.384 52.037 0.046 0.000 0.617 121 A CB -0.840 18.173 19.000 0.022 0.000 0.827 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 I N -0.087 120.502 120.570 0.031 0.000 2.127 122 I HA -0.305 3.865 4.170 0.000 0.000 0.241 122 I C 2.841 178.978 176.117 0.034 0.000 1.075 122 I CA 1.231 62.549 61.300 0.031 0.000 1.334 122 I CB -0.348 37.669 38.000 0.028 0.000 1.040 122 I HN 0.347 nan 8.210 nan 0.000 0.405 123 A N 0.300 123.141 122.820 0.034 0.000 2.234 123 A HA 0.058 4.378 4.320 0.000 0.000 0.216 123 A C 1.844 179.450 177.584 0.037 0.000 1.167 123 A CA 1.626 53.684 52.037 0.036 0.000 0.698 123 A CB -0.541 18.478 19.000 0.033 0.000 0.779 123 A HN 0.475 nan 8.150 nan 0.000 0.475 124 A N -1.120 121.725 122.820 0.041 0.000 2.631 124 A HA 0.414 4.734 4.320 0.000 0.000 0.294 124 A C 0.511 178.115 177.584 0.033 0.000 1.156 124 A CA -0.070 51.992 52.037 0.041 0.000 0.963 124 A CB -0.199 18.834 19.000 0.056 0.000 1.202 124 A HN 0.316 nan 8.150 nan 0.000 0.523 125 N N 0.211 118.925 118.700 0.024 0.000 2.721 125 N HA -0.139 4.601 4.740 0.000 0.000 0.249 125 N C -0.186 175.337 175.510 0.022 0.000 1.072 125 N CA 1.406 54.462 53.050 0.010 0.000 0.710 125 N CB -1.047 37.437 38.487 -0.005 0.000 0.993 125 N HN 0.527 nan 8.380 nan 0.000 0.547 126 S N -1.765 113.965 115.700 0.049 0.000 2.751 126 S HA 0.881 5.351 4.470 0.000 0.000 0.310 126 S C 0.878 175.533 174.600 0.092 0.000 1.128 126 S CA -0.168 58.082 58.200 0.083 0.000 0.931 126 S CB 2.469 65.762 63.200 0.155 0.000 1.177 126 S HN 0.384 nan 8.310 nan 0.000 0.530 127 G N -0.093 108.788 108.800 0.135 0.000 3.122 127 G HA2 0.643 4.603 3.960 0.000 0.000 0.180 127 G HA3 0.643 4.603 3.960 0.000 0.000 0.180 127 G C -0.985 173.998 174.900 0.138 0.000 1.279 127 G CA -0.577 44.587 45.100 0.107 0.000 0.987 127 G HN 0.500 nan 8.290 nan 0.000 0.589 128 I N 0.503 121.122 120.570 0.081 0.000 2.488 128 I HA 0.547 4.717 4.170 0.000 0.000 0.299 128 I C -0.243 175.922 176.117 0.081 0.000 0.984 128 I CA -0.543 60.745 61.300 -0.021 0.000 1.250 128 I CB 0.634 38.607 38.000 -0.044 0.000 1.389 128 I HN 0.718 nan 8.210 nan 0.000 0.488 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758