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 2ntd_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLCLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.024 58.000 0.039 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 N N 3.442 122.131 118.700 -0.018 0.000 2.415 2 N HA 0.406 5.146 4.740 0.000 0.000 0.246 2 N C -0.473 174.952 175.510 -0.142 0.000 1.078 2 N CA 0.023 53.043 53.050 -0.050 0.000 0.942 2 N CB 1.486 39.980 38.487 0.011 0.000 1.140 2 N HN 0.329 nan 8.380 nan 0.000 0.501 3 L N 3.759 124.856 121.223 -0.211 0.000 2.357 3 L HA 0.488 4.828 4.340 0.000 0.000 0.273 3 L C -1.732 175.069 176.870 -0.116 0.000 1.080 3 L CA -1.678 53.033 54.840 -0.216 0.000 0.803 3 L CB 0.953 42.842 42.059 -0.284 0.000 1.174 3 L HN 0.230 nan 8.230 nan 0.000 0.443 4 P HA 0.350 nan 4.420 nan 0.000 0.284 4 P C -2.605 174.652 177.300 -0.072 0.000 1.258 4 P CA -1.377 61.682 63.100 -0.070 0.000 0.824 4 P CB 0.617 32.284 31.700 -0.056 0.000 1.038 5 P HA 0.391 nan 4.420 nan 0.000 0.277 5 P C 0.018 177.259 177.300 -0.099 0.000 1.276 5 P CA 0.303 63.356 63.100 -0.077 0.000 0.788 5 P CB 0.135 31.799 31.700 -0.060 0.000 1.114 6 G N 0.140 108.866 108.800 -0.124 0.000 2.674 6 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 6 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 6 G C -0.799 173.909 174.900 -0.319 0.000 1.195 6 G CA -0.356 44.648 45.100 -0.161 0.000 0.776 6 G HN 0.989 nan 8.290 nan 0.000 0.654 7 N N -1.180 117.338 118.700 -0.304 0.000 2.725 7 N HA 0.748 5.488 4.740 0.000 0.000 0.312 7 N C 0.193 175.415 175.510 -0.481 0.000 1.295 7 N CA -0.767 52.013 53.050 -0.449 0.000 0.914 7 N CB 0.623 38.999 38.487 -0.184 0.000 1.177 7 N HN 0.515 nan 8.380 nan 0.000 0.601 8 Y N -2.466 117.859 120.300 0.042 0.000 2.641 8 Y HA 0.426 4.977 4.550 0.000 0.000 0.248 8 Y C 0.999 176.921 175.900 0.038 0.000 1.170 8 Y CA -0.551 57.577 58.100 0.048 0.000 1.201 8 Y CB 0.266 38.764 38.460 0.065 0.000 1.232 8 Y HN 0.356 nan 8.280 nan 0.000 0.537 9 K N 1.267 121.738 120.400 0.119 0.000 2.044 9 K HA -0.119 4.202 4.320 0.000 0.000 0.210 9 K C 0.510 177.151 176.600 0.069 0.000 1.049 9 K CA 1.448 57.784 56.287 0.081 0.000 0.927 9 K CB -0.008 32.516 32.500 0.041 0.000 0.713 9 K HN 0.151 nan 8.250 nan 0.000 0.443 10 K N 0.393 120.828 120.400 0.060 0.000 2.166 10 K HA 0.287 4.608 4.320 0.000 0.000 0.245 10 K C -2.591 174.041 176.600 0.053 0.000 0.967 10 K CA -2.447 53.866 56.287 0.043 0.000 0.863 10 K CB 1.385 33.900 32.500 0.024 0.000 1.107 10 K HN -0.081 nan 8.250 nan 0.000 0.436 11 P HA 0.015 nan 4.420 nan 0.000 0.269 11 P C -0.955 176.363 177.300 0.030 0.000 1.209 11 P CA 0.028 63.142 63.100 0.023 0.000 0.776 11 P CB 0.791 32.487 31.700 -0.007 0.000 0.876 12 K N 1.845 122.269 120.400 0.040 0.000 2.312 12 K HA 0.665 4.985 4.320 0.000 0.000 0.236 12 K C -0.216 176.413 176.600 0.048 0.000 1.079 12 K CA -1.038 55.283 56.287 0.057 0.000 0.900 12 K CB 0.928 33.483 32.500 0.092 0.000 1.297 12 K HN 0.455 nan 8.250 nan 0.000 0.498 13 L N 1.699 122.982 121.223 0.101 0.000 2.439 13 L HA 0.419 4.759 4.340 0.000 0.000 0.270 13 L C -0.830 176.221 176.870 0.300 0.000 0.972 13 L CA -0.627 54.312 54.840 0.165 0.000 0.836 13 L CB 1.571 43.704 42.059 0.124 0.000 1.255 13 L HN 0.253 nan 8.230 nan 0.000 0.404 14 L N 3.960 125.358 121.223 0.293 0.000 2.259 14 L HA 0.314 4.654 4.340 0.000 0.000 0.288 14 L C -0.947 176.271 176.870 0.580 0.000 1.051 14 L CA -0.420 54.616 54.840 0.326 0.000 0.824 14 L CB 0.617 42.645 42.059 -0.051 0.000 1.206 14 L HN 0.461 nan 8.230 nan 0.000 0.429 15 Y N 4.269 124.818 120.300 0.415 0.000 2.353 15 Y HA 0.264 4.814 4.550 0.000 0.000 0.340 15 Y C -0.021 175.879 175.900 -0.000 0.000 0.972 15 Y CA -0.788 57.352 58.100 0.065 0.000 1.157 15 Y CB 1.166 39.546 38.460 -0.134 0.000 1.157 15 Y HN 0.592 nan 8.280 nan 0.000 0.495 16 C N 6.516 125.416 119.300 -0.667 0.000 2.464 16 C HA 0.218 4.678 4.460 0.000 0.000 0.370 16 C C 1.630 175.997 174.990 -1.037 0.000 1.267 16 C CA 0.441 58.776 59.018 -1.138 0.000 1.781 16 C CB -1.289 25.857 27.740 -0.991 0.000 2.431 16 C HN 1.038 nan 8.230 nan 0.000 0.556 17 S N 4.479 119.723 115.700 -0.760 0.000 2.507 17 S HA -0.142 4.328 4.470 0.000 0.000 0.235 17 S C 1.686 176.041 174.600 -0.407 0.000 0.988 17 S CA 1.164 59.072 58.200 -0.487 0.000 0.944 17 S CB -0.404 62.645 63.200 -0.252 0.000 0.762 17 S HN 0.893 nan 8.310 nan 0.000 0.526 18 N N 2.993 121.422 118.700 -0.451 0.000 2.006 18 N HA -0.048 4.693 4.740 0.000 0.000 0.196 18 N C 1.547 176.933 175.510 -0.206 0.000 1.057 18 N CA 2.094 54.960 53.050 -0.307 0.000 0.853 18 N CB -1.013 37.291 38.487 -0.304 0.000 1.051 18 N HN 0.541 nan 8.380 nan 0.000 0.423 19 G N -2.628 106.079 108.800 -0.157 0.000 3.377 19 G HA2 0.375 4.335 3.960 0.000 0.000 0.257 19 G HA3 0.375 4.335 3.960 0.000 0.000 0.257 19 G C 0.414 175.203 174.900 -0.185 0.000 1.038 19 G CA 0.302 45.391 45.100 -0.019 0.000 0.809 19 G HN 0.651 nan 8.290 nan 0.000 0.526 20 G N 0.403 108.962 108.800 -0.402 0.000 2.289 20 G HA2 -0.203 3.757 3.960 0.000 0.000 0.280 20 G HA3 -0.203 3.757 3.960 0.000 0.000 0.280 20 G C -0.270 174.204 174.900 -0.710 0.000 1.089 20 G CA 0.078 44.814 45.100 -0.606 0.000 0.939 20 G HN 0.728 nan 8.290 nan 0.000 0.499 21 H N -1.558 117.183 119.070 -0.548 0.000 2.621 21 H HA 0.712 5.268 4.556 0.000 0.000 0.360 21 H C -0.461 174.691 175.328 -0.293 0.000 1.163 21 H CA -0.901 54.977 56.048 -0.283 0.000 1.194 21 H CB 1.065 30.747 29.762 -0.133 0.000 1.649 21 H HN 0.125 nan 8.280 nan 0.000 0.532 22 F N 1.594 121.692 119.950 0.245 0.000 2.404 22 F HA 0.179 4.706 4.527 0.000 0.000 0.354 22 F C -0.052 175.860 175.800 0.186 0.000 1.122 22 F CA -0.885 57.259 58.000 0.240 0.000 1.080 22 F CB 0.726 39.848 39.000 0.204 0.000 1.131 22 F HN 0.286 nan 8.300 nan 0.000 0.471 23 L N 5.250 126.684 121.223 0.351 0.000 2.578 23 L HA 0.084 4.424 4.340 0.000 0.000 0.279 23 L C 0.093 177.058 176.870 0.159 0.000 1.227 23 L CA 0.701 55.661 54.840 0.201 0.000 0.900 23 L CB -0.040 42.066 42.059 0.079 0.000 1.144 23 L HN 0.709 nan 8.230 nan 0.000 0.496 24 R N 5.428 125.998 120.500 0.117 0.000 2.628 24 R HA 0.585 4.925 4.340 0.000 0.000 0.288 24 R C -1.415 174.920 176.300 0.059 0.000 0.980 24 R CA -0.704 55.459 56.100 0.105 0.000 0.891 24 R CB 1.061 31.438 30.300 0.128 0.000 1.188 24 R HN 0.732 nan 8.270 nan 0.000 0.450 25 I N 6.440 127.047 120.570 0.061 0.000 2.388 25 I HA 0.217 4.387 4.170 0.000 0.000 0.281 25 I C -0.091 176.034 176.117 0.013 0.000 1.046 25 I CA -0.612 60.707 61.300 0.031 0.000 1.187 25 I CB 1.246 39.258 38.000 0.020 0.000 1.351 25 I HN 0.450 nan 8.210 nan 0.000 0.472 26 L N 7.462 128.644 121.223 -0.069 0.000 2.467 26 L HA 0.135 4.475 4.340 0.000 0.000 0.270 26 L C -1.178 175.608 176.870 -0.139 0.000 1.205 26 L CA -1.167 53.533 54.840 -0.233 0.000 0.828 26 L CB 0.202 42.149 42.059 -0.187 0.000 1.101 26 L HN 0.304 nan 8.230 nan 0.000 0.479 27 P HA -0.190 nan 4.420 nan 0.000 0.217 27 P C 0.625 177.917 177.300 -0.014 0.000 1.148 27 P CA 1.261 64.337 63.100 -0.040 0.000 0.828 27 P CB -0.006 31.680 31.700 -0.025 0.000 0.783 28 D N -2.132 118.250 120.400 -0.031 0.000 2.349 28 D HA 0.027 4.667 4.640 0.000 0.000 0.224 28 D C 1.394 177.707 176.300 0.023 0.000 1.029 28 D CA 0.879 54.877 54.000 -0.003 0.000 0.879 28 D CB -0.632 40.160 40.800 -0.012 0.000 0.906 28 D HN 0.256 nan 8.370 nan 0.000 0.528 29 G N -0.049 108.769 108.800 0.030 0.000 2.176 29 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 29 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 29 G C 0.393 175.340 174.900 0.078 0.000 0.986 29 G CA 0.202 45.348 45.100 0.078 0.000 0.643 29 G HN 0.422 nan 8.290 nan 0.000 0.522 30 T N 1.300 115.874 114.554 0.033 0.000 2.870 30 T HA 0.483 4.833 4.350 0.000 0.000 0.300 30 T C 0.400 175.113 174.700 0.022 0.000 0.989 30 T CA 0.155 62.271 62.100 0.027 0.000 1.139 30 T CB 2.019 70.886 68.868 -0.001 0.000 0.920 30 T HN 0.455 nan 8.240 nan 0.000 0.537 31 V N 5.489 125.424 119.914 0.036 0.000 2.435 31 V HA 0.616 4.736 4.120 0.000 0.000 0.290 31 V C -0.128 175.976 176.094 0.015 0.000 1.030 31 V CA -0.678 61.639 62.300 0.027 0.000 0.881 31 V CB 1.646 33.490 31.823 0.036 0.000 0.983 31 V HN 1.081 nan 8.190 nan 0.000 0.445 32 D N 2.932 123.342 120.400 0.017 0.000 2.970 32 D HA 0.519 5.159 4.640 0.000 0.000 0.344 32 D C -0.361 175.958 176.300 0.032 0.000 1.365 32 D CA -0.273 53.730 54.000 0.005 0.000 0.910 32 D CB 1.563 42.357 40.800 -0.009 0.000 1.445 32 D HN 0.709 nan 8.370 nan 0.000 0.532 33 G N -1.550 107.252 108.800 0.004 0.000 2.482 33 G HA2 0.560 4.520 3.960 0.000 0.000 0.317 33 G HA3 0.560 4.520 3.960 0.000 0.000 0.317 33 G C -1.282 173.719 174.900 0.169 0.000 1.241 33 G CA -0.504 44.642 45.100 0.077 0.000 0.967 33 G HN 0.555 nan 8.290 nan 0.000 0.482 34 T N -0.193 114.543 114.554 0.304 0.000 2.956 34 T HA 0.376 4.727 4.350 0.000 0.000 0.312 34 T C 0.770 175.683 174.700 0.356 0.000 1.151 34 T CA -0.686 61.604 62.100 0.318 0.000 1.024 34 T CB 1.442 70.443 68.868 0.222 0.000 1.140 34 T HN 0.434 nan 8.240 nan 0.000 0.473 35 R N 1.566 122.213 120.500 0.244 0.000 2.297 35 R HA 0.100 4.440 4.340 0.000 0.000 0.197 35 R C -0.071 176.406 176.300 0.294 0.000 0.943 35 R CA -0.031 56.191 56.100 0.203 0.000 1.038 35 R CB 0.026 30.332 30.300 0.009 0.000 0.957 35 R HN 0.539 nan 8.270 nan 0.000 0.484 36 D N 1.404 121.940 120.400 0.227 0.000 2.359 36 D HA 0.004 4.645 4.640 0.000 0.000 0.250 36 D C 0.860 177.222 176.300 0.103 0.000 1.264 36 D CA 0.129 54.216 54.000 0.145 0.000 0.911 36 D CB 0.595 41.458 40.800 0.104 0.000 1.056 36 D HN -0.114 nan 8.370 nan 0.000 0.499 37 R N 1.836 122.360 120.500 0.041 0.000 2.189 37 R HA -0.082 4.258 4.340 0.000 0.000 0.223 37 R C 1.715 177.936 176.300 -0.131 0.000 1.092 37 R CA 1.014 57.017 56.100 -0.162 0.000 0.989 37 R CB 0.028 30.227 30.300 -0.168 0.000 0.876 37 R HN 0.530 nan 8.270 nan 0.000 0.457 38 S N 0.123 115.792 115.700 -0.051 0.000 2.561 38 S HA -0.067 4.403 4.470 0.000 0.000 0.225 38 S C 0.675 175.250 174.600 -0.042 0.000 0.977 38 S CA -0.079 58.093 58.200 -0.047 0.000 0.926 38 S CB -0.068 63.120 63.200 -0.019 0.000 0.769 38 S HN 0.132 nan 8.310 nan 0.000 0.533 39 D N 1.390 121.777 120.400 -0.021 0.000 2.449 39 D HA -0.003 4.637 4.640 0.000 0.000 0.236 39 D C 0.527 176.791 176.300 -0.059 0.000 1.149 39 D CA 0.295 54.302 54.000 0.012 0.000 0.878 39 D CB 0.695 41.541 40.800 0.078 0.000 1.198 39 D HN 0.221 nan 8.370 nan 0.000 0.446 40 Q N 1.839 121.566 119.800 -0.123 0.000 2.319 40 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 40 Q C 0.305 176.034 176.000 -0.451 0.000 0.896 40 Q CA 0.463 56.082 55.803 -0.306 0.000 0.942 40 Q CB 0.153 28.656 28.738 -0.392 0.000 1.083 40 Q HN 0.542 nan 8.270 nan 0.000 0.510 41 H N -0.501 118.558 119.070 -0.017 0.000 2.592 41 H HA 0.197 4.753 4.556 0.000 0.000 0.279 41 H C 1.557 176.881 175.328 -0.007 0.000 1.089 41 H CA -0.026 56.014 56.048 -0.013 0.000 1.150 41 H CB 0.176 29.938 29.762 -0.001 0.000 1.575 41 H HN 0.181 nan 8.280 nan 0.000 0.547 42 I N -2.470 118.130 120.570 0.050 0.000 3.968 42 I HA 0.192 4.362 4.170 0.000 0.000 0.328 42 I C -0.093 176.019 176.117 -0.007 0.000 1.290 42 I CA -0.207 61.122 61.300 0.048 0.000 1.163 42 I CB 0.330 38.350 38.000 0.034 0.000 1.024 42 I HN -0.124 nan 8.210 nan 0.000 0.413 43 Q N 2.687 122.458 119.800 -0.048 0.000 2.293 43 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 43 Q C -1.030 174.943 176.000 -0.045 0.000 1.002 43 Q CA 0.594 56.362 55.803 -0.058 0.000 0.910 43 Q CB 1.368 30.059 28.738 -0.078 0.000 1.185 43 Q HN 0.445 nan 8.270 nan 0.000 0.401 44 L N 2.087 123.289 121.223 -0.035 0.000 2.386 44 L HA 0.510 4.850 4.340 0.000 0.000 0.271 44 L C -0.556 176.295 176.870 -0.032 0.000 0.993 44 L CA -1.222 53.590 54.840 -0.048 0.000 0.819 44 L CB 1.970 43.993 42.059 -0.060 0.000 1.294 44 L HN 0.404 nan 8.230 nan 0.000 0.414 45 Q N 2.647 122.419 119.800 -0.047 0.000 2.325 45 Q HA 0.601 4.941 4.340 0.000 0.000 0.262 45 Q C -1.613 174.389 176.000 0.004 0.000 0.968 45 Q CA -0.298 55.497 55.803 -0.014 0.000 0.877 45 Q CB 1.595 30.314 28.738 -0.033 0.000 1.253 45 Q HN 0.458 nan 8.270 nan 0.000 0.448 46 L N 2.832 124.083 121.223 0.047 0.000 2.309 46 L HA 0.678 5.018 4.340 0.000 0.000 0.282 46 L C -0.388 176.444 176.870 -0.063 0.000 1.036 46 L CA 0.028 54.871 54.840 0.004 0.000 0.806 46 L CB 1.862 43.943 42.059 0.037 0.000 1.220 46 L HN 0.841 nan 8.230 nan 0.000 0.429 47 S N 1.399 117.042 115.700 -0.095 0.000 2.548 47 S HA 0.951 5.421 4.470 0.000 0.000 0.286 47 S C -0.629 173.865 174.600 -0.177 0.000 1.098 47 S CA -0.756 57.399 58.200 -0.076 0.000 0.930 47 S CB 1.891 65.153 63.200 0.103 0.000 1.070 47 S HN 0.760 nan 8.310 nan 0.000 0.480 48 A N 1.084 123.776 122.820 -0.213 0.000 2.303 48 A HA 0.758 5.078 4.320 0.000 0.000 0.317 48 A C 0.631 178.232 177.584 0.029 0.000 1.149 48 A CA -0.459 51.483 52.037 -0.160 0.000 0.822 48 A CB 1.044 20.005 19.000 -0.065 0.000 1.131 48 A HN 0.965 nan 8.150 nan 0.000 0.493 49 E N 0.954 121.140 120.200 -0.023 0.000 2.115 49 E HA 0.244 4.595 4.350 0.000 0.000 0.213 49 E C 0.546 177.167 176.600 0.035 0.000 0.936 49 E CA 1.144 57.557 56.400 0.022 0.000 0.947 49 E CB 0.096 29.724 29.700 -0.120 0.000 1.169 49 E HN 0.605 nan 8.360 nan 0.000 0.497 50 S N -0.552 115.160 115.700 0.019 0.000 2.768 50 S HA 0.459 4.929 4.470 0.000 0.000 0.300 50 S C -0.724 173.933 174.600 0.095 0.000 1.122 50 S CA -0.719 57.515 58.200 0.056 0.000 0.995 50 S CB 1.527 64.753 63.200 0.043 0.000 1.195 50 S HN 0.173 nan 8.310 nan 0.000 0.547 51 V N 1.924 121.924 119.914 0.143 0.000 2.493 51 V HA 0.372 4.492 4.120 0.000 0.000 0.292 51 V C 1.417 177.653 176.094 0.237 0.000 1.016 51 V CA 1.439 63.862 62.300 0.206 0.000 1.097 51 V CB -0.474 31.519 31.823 0.283 0.000 0.947 51 V HN 1.275 nan 8.190 nan 0.000 0.479 52 G N 3.971 112.844 108.800 0.122 0.000 2.195 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 52 G C -0.015 174.921 174.900 0.060 0.000 0.984 52 G CA 0.113 45.234 45.100 0.035 0.000 0.633 52 G HN 0.687 nan 8.290 nan 0.000 0.525 53 E N 0.275 120.504 120.200 0.048 0.000 2.175 53 E HA 0.596 4.946 4.350 0.000 0.000 0.278 53 E C 0.213 176.755 176.600 -0.096 0.000 0.969 53 E CA -0.409 55.974 56.400 -0.029 0.000 0.796 53 E CB 2.662 32.311 29.700 -0.085 0.000 1.104 53 E HN 0.818 nan 8.360 nan 0.000 0.395 54 V N -0.055 119.801 119.914 -0.096 0.000 3.141 54 V HA 0.590 4.710 4.120 0.000 0.000 0.312 54 V C -1.388 174.599 176.094 -0.179 0.000 1.157 54 V CA -0.914 61.299 62.300 -0.145 0.000 1.041 54 V CB 1.239 33.048 31.823 -0.024 0.000 1.071 54 V HN 0.563 nan 8.190 nan 0.000 0.441 55 Y N 0.837 121.150 120.300 0.022 0.000 2.446 55 Y HA 0.782 5.332 4.550 0.000 0.000 0.345 55 Y C -0.079 175.874 175.900 0.088 0.000 0.984 55 Y CA -1.032 57.136 58.100 0.115 0.000 1.058 55 Y CB 2.168 40.709 38.460 0.136 0.000 1.220 55 Y HN 0.581 nan 8.280 nan 0.000 0.455 56 I N 3.552 124.302 120.570 0.300 0.000 2.448 56 I HA 0.341 4.511 4.170 0.000 0.000 0.281 56 I C -0.719 175.419 176.117 0.033 0.000 1.027 56 I CA -0.686 60.658 61.300 0.074 0.000 1.111 56 I CB 1.390 39.337 38.000 -0.088 0.000 1.236 56 I HN 0.403 nan 8.210 nan 0.000 0.452 57 K N 4.298 124.636 120.400 -0.104 0.000 2.221 57 K HA 0.442 4.762 4.320 0.000 0.000 0.258 57 K C -0.261 176.200 176.600 -0.231 0.000 0.944 57 K CA -0.451 55.625 56.287 -0.352 0.000 0.823 57 K CB 1.905 33.974 32.500 -0.718 0.000 1.113 57 K HN 0.480 nan 8.250 nan 0.000 0.431 58 S N 2.003 117.576 115.700 -0.211 0.000 2.488 58 S HA -0.008 4.462 4.470 0.000 0.000 0.278 58 S C 1.222 175.745 174.600 -0.129 0.000 1.259 58 S CA -0.131 57.999 58.200 -0.117 0.000 1.061 58 S CB 0.465 63.631 63.200 -0.056 0.000 0.910 58 S HN 0.744 nan 8.310 nan 0.000 0.491 59 T N 2.321 116.815 114.554 -0.100 0.000 2.915 59 T HA -0.065 4.285 4.350 0.000 0.000 0.269 59 T C 1.431 176.079 174.700 -0.085 0.000 1.071 59 T CA 1.111 63.155 62.100 -0.093 0.000 1.132 59 T CB -0.254 68.569 68.868 -0.075 0.000 0.878 59 T HN 0.623 nan 8.240 nan 0.000 0.479 60 E N 1.916 122.064 120.200 -0.087 0.000 2.005 60 E HA -0.079 4.271 4.350 0.000 0.000 0.191 60 E C 2.579 179.154 176.600 -0.041 0.000 0.987 60 E CA 2.131 58.477 56.400 -0.090 0.000 0.814 60 E CB -0.684 28.910 29.700 -0.176 0.000 0.772 60 E HN 0.685 nan 8.360 nan 0.000 0.453 61 T N -3.443 111.111 114.554 0.001 0.000 2.896 61 T HA 0.136 4.486 4.350 0.000 0.000 0.263 61 T C 1.654 176.338 174.700 -0.028 0.000 1.050 61 T CA 1.161 63.271 62.100 0.017 0.000 1.140 61 T CB -0.212 68.691 68.868 0.058 0.000 0.877 61 T HN 0.448 nan 8.240 nan 0.000 0.457 62 G N 1.629 110.380 108.800 -0.082 0.000 2.159 62 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 62 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 62 G C -0.106 174.671 174.900 -0.205 0.000 0.986 62 G CA 0.088 45.099 45.100 -0.148 0.000 0.651 62 G HN 1.038 nan 8.290 nan 0.000 0.523 63 Q N -0.057 119.663 119.800 -0.134 0.000 2.235 63 Q HA 0.671 5.011 4.340 0.000 0.000 0.250 63 Q C -0.651 175.264 176.000 -0.141 0.000 0.909 63 Q CA -0.982 54.788 55.803 -0.055 0.000 0.910 63 Q CB 1.227 29.982 28.738 0.029 0.000 1.223 63 Q HN 0.319 nan 8.270 nan 0.000 0.432 64 Y N 1.038 121.320 120.300 -0.030 0.000 2.301 64 Y HA 0.251 4.801 4.550 0.000 0.000 0.325 64 Y C 0.140 176.008 175.900 -0.052 0.000 1.203 64 Y CA -1.008 57.078 58.100 -0.023 0.000 1.255 64 Y CB 0.671 39.124 38.460 -0.010 0.000 1.232 64 Y HN 0.608 nan 8.280 nan 0.000 0.501 65 L N 2.730 124.043 121.223 0.149 0.000 2.416 65 L HA 0.606 4.946 4.340 0.000 0.000 0.272 65 L C -0.205 176.761 176.870 0.160 0.000 1.161 65 L CA 0.155 55.052 54.840 0.096 0.000 0.845 65 L CB -0.112 41.993 42.059 0.077 0.000 1.119 65 L HN 0.756 nan 8.230 nan 0.000 0.464 66 A N 5.924 128.709 122.820 -0.059 0.000 2.606 66 A HA 0.716 5.037 4.320 0.000 0.000 0.293 66 A C -1.282 176.322 177.584 0.032 0.000 1.082 66 A CA -0.672 51.274 52.037 -0.151 0.000 0.685 66 A CB 1.381 20.023 19.000 -0.597 0.000 1.284 66 A HN 0.750 nan 8.150 nan 0.000 0.408 67 M N 2.294 122.021 119.600 0.211 0.000 2.190 67 M HA 0.420 4.900 4.480 0.000 0.000 0.312 67 M C -0.997 175.569 176.300 0.442 0.000 0.990 67 M CA -0.579 54.945 55.300 0.373 0.000 0.927 67 M CB 1.100 33.953 32.600 0.422 0.000 1.571 67 M HN 0.933 nan 8.290 nan 0.000 0.427 68 D N 1.990 122.659 120.400 0.447 0.000 2.414 68 D HA 0.124 4.765 4.640 0.000 0.000 0.259 68 D C 1.039 177.508 176.300 0.281 0.000 1.269 68 D CA 0.004 54.200 54.000 0.326 0.000 1.028 68 D CB 0.240 41.097 40.800 0.095 0.000 1.093 68 D HN 0.669 nan 8.370 nan 0.000 0.545 69 T N -4.361 110.335 114.554 0.238 0.000 3.163 69 T HA -0.065 4.285 4.350 0.000 0.000 0.260 69 T C 0.562 175.351 174.700 0.147 0.000 1.156 69 T CA 0.529 62.758 62.100 0.214 0.000 1.072 69 T CB -0.285 68.713 68.868 0.216 0.000 0.937 69 T HN 0.363 nan 8.240 nan 0.000 0.528 70 D N 0.678 121.105 120.400 0.045 0.000 2.398 70 D HA 0.243 4.883 4.640 0.000 0.000 0.210 70 D C 1.522 177.594 176.300 -0.380 0.000 1.094 70 D CA 0.571 54.526 54.000 -0.075 0.000 0.839 70 D CB 0.454 41.219 40.800 -0.058 0.000 0.963 70 D HN 0.589 nan 8.370 nan 0.000 0.506 71 G N 1.267 109.816 108.800 -0.418 0.000 2.157 71 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 71 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 71 G C 0.075 174.824 174.900 -0.253 0.000 0.979 71 G CA -0.076 44.625 45.100 -0.665 0.000 0.650 71 G HN 0.194 nan 8.290 nan 0.000 0.529 72 L N 0.530 121.704 121.223 -0.083 0.000 2.325 72 L HA 0.669 5.009 4.340 0.000 0.000 0.279 72 L C 0.918 177.892 176.870 0.174 0.000 1.054 72 L CA -0.665 54.182 54.840 0.012 0.000 0.804 72 L CB 1.441 43.498 42.059 -0.003 0.000 1.200 72 L HN 0.115 nan 8.230 nan 0.000 0.436 73 L N 3.671 124.990 121.223 0.160 0.000 2.375 73 L HA 0.466 4.806 4.340 0.000 0.000 0.271 73 L C -0.757 176.283 176.870 0.284 0.000 1.107 73 L CA -0.473 54.493 54.840 0.210 0.000 0.806 73 L CB 0.809 42.930 42.059 0.104 0.000 1.146 73 L HN 0.618 nan 8.230 nan 0.000 0.447 74 Y N -0.156 120.197 120.300 0.089 0.000 2.689 74 Y HA 0.669 5.219 4.550 0.000 0.000 0.333 74 Y C -0.227 175.724 175.900 0.085 0.000 1.208 74 Y CA -1.581 56.559 58.100 0.068 0.000 1.055 74 Y CB 0.976 39.470 38.460 0.057 0.000 1.304 74 Y HN 0.469 nan 8.280 nan 0.000 0.455 75 G N 1.201 110.086 108.800 0.141 0.000 2.351 75 G HA2 0.421 4.381 3.960 0.000 0.000 0.287 75 G HA3 0.421 4.381 3.960 0.000 0.000 0.287 75 G C -0.883 174.080 174.900 0.105 0.000 1.159 75 G CA -0.263 44.870 45.100 0.055 0.000 0.929 75 G HN 0.703 nan 8.290 nan 0.000 0.435 76 S N 1.710 117.397 115.700 -0.021 0.000 2.475 76 S HA 0.232 4.702 4.470 0.000 0.000 0.298 76 S C 1.298 175.991 174.600 0.155 0.000 1.119 76 S CA -0.734 57.515 58.200 0.082 0.000 1.085 76 S CB 1.293 64.455 63.200 -0.064 0.000 1.028 76 S HN 0.584 nan 8.310 nan 0.000 0.489 77 Q N 1.989 121.880 119.800 0.151 0.000 2.124 77 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 77 Q C 0.820 176.911 176.000 0.152 0.000 0.977 77 Q CA 1.231 57.114 55.803 0.134 0.000 0.850 77 Q CB -0.560 28.236 28.738 0.096 0.000 0.901 77 Q HN 0.867 nan 8.270 nan 0.000 0.429 78 T N -0.878 113.725 114.554 0.081 0.000 2.908 78 T HA 0.452 4.802 4.350 0.000 0.000 0.290 78 T C -2.783 171.751 174.700 -0.277 0.000 1.034 78 T CA -2.241 59.822 62.100 -0.062 0.000 1.010 78 T CB 2.623 71.458 68.868 -0.056 0.000 1.068 78 T HN -0.125 nan 8.240 nan 0.000 0.481 79 P HA 0.249 nan 4.420 nan 0.000 0.266 79 P C -1.071 176.027 177.300 -0.336 0.000 1.586 79 P CA -0.326 62.247 63.100 -0.878 0.000 1.088 79 P CB -0.281 30.423 31.700 -1.660 0.000 1.584 80 N N 0.836 119.451 118.700 -0.141 0.000 2.741 80 N HA 0.137 4.877 4.740 0.000 0.000 0.310 80 N C 1.163 176.661 175.510 -0.020 0.000 1.295 80 N CA -0.976 52.042 53.050 -0.054 0.000 0.893 80 N CB 0.352 38.819 38.487 -0.033 0.000 1.247 80 N HN 0.159 nan 8.380 nan 0.000 0.596 81 E N -1.046 119.132 120.200 -0.036 0.000 2.333 81 E HA -0.272 4.078 4.350 0.000 0.000 0.200 81 E C 0.396 176.921 176.600 -0.125 0.000 1.010 81 E CA 1.393 57.746 56.400 -0.079 0.000 0.841 81 E CB -0.385 29.269 29.700 -0.077 0.000 0.757 81 E HN 0.683 nan 8.360 nan 0.000 0.508 82 E N -0.466 119.686 120.200 -0.081 0.000 2.479 82 E HA 0.034 4.384 4.350 0.000 0.000 0.193 82 E C 1.030 177.495 176.600 -0.225 0.000 1.049 82 E CA 0.255 56.602 56.400 -0.088 0.000 0.870 82 E CB 0.338 30.086 29.700 0.079 0.000 0.944 82 E HN 0.402 nan 8.360 nan 0.000 0.492 83 C N 0.504 119.683 119.300 -0.201 0.000 2.912 83 C HA 0.251 4.711 4.460 0.000 0.000 0.274 83 C C 1.080 175.847 174.990 -0.371 0.000 1.248 83 C CA -0.537 58.378 59.018 -0.171 0.000 1.694 83 C CB -0.336 27.458 27.740 0.090 0.000 2.024 83 C HN 0.260 nan 8.230 nan 0.000 0.605 84 L N 1.790 122.719 121.223 -0.489 0.000 2.360 84 L HA 0.337 4.677 4.340 0.000 0.000 0.276 84 L C -0.640 175.851 176.870 -0.631 0.000 1.121 84 L CA 0.450 54.948 54.840 -0.571 0.000 0.845 84 L CB 0.324 42.112 42.059 -0.451 0.000 1.143 84 L HN 0.168 nan 8.230 nan 0.000 0.452 85 F N 3.157 123.035 119.950 -0.119 0.000 2.579 85 F HA 0.506 5.033 4.527 0.000 0.000 0.324 85 F C -0.125 175.677 175.800 0.004 0.000 1.058 85 F CA -0.705 57.296 58.000 0.002 0.000 0.944 85 F CB 1.628 40.699 39.000 0.118 0.000 1.245 85 F HN 0.129 nan 8.300 nan 0.000 0.477 86 L N 1.857 123.210 121.223 0.218 0.000 2.262 86 L HA 0.375 4.715 4.340 0.000 0.000 0.288 86 L C -0.150 176.740 176.870 0.034 0.000 1.035 86 L CA -0.416 54.483 54.840 0.098 0.000 0.820 86 L CB 1.143 43.241 42.059 0.065 0.000 1.204 86 L HN 0.611 nan 8.230 nan 0.000 0.424 87 E N 4.985 125.169 120.200 -0.027 0.000 2.152 87 E HA 0.305 4.655 4.350 0.000 0.000 0.285 87 E C -0.811 175.665 176.600 -0.206 0.000 1.043 87 E CA -0.627 55.608 56.400 -0.274 0.000 0.839 87 E CB 0.651 30.314 29.700 -0.063 0.000 1.069 87 E HN 0.422 nan 8.360 nan 0.000 0.399 88 R N 3.182 123.543 120.500 -0.230 0.000 2.837 88 R HA 0.397 4.737 4.340 0.000 0.000 0.271 88 R C -0.869 175.390 176.300 -0.068 0.000 0.993 88 R CA -1.143 54.892 56.100 -0.108 0.000 0.931 88 R CB 1.114 31.421 30.300 0.010 0.000 1.206 88 R HN 0.516 nan 8.270 nan 0.000 0.474 89 L N 1.181 122.388 121.223 -0.027 0.000 2.395 89 L HA 0.365 4.705 4.340 0.000 0.000 0.269 89 L C -0.353 176.571 176.870 0.091 0.000 1.133 89 L CA 0.171 55.021 54.840 0.016 0.000 0.812 89 L CB 0.798 42.855 42.059 -0.003 0.000 1.125 89 L HN 0.531 nan 8.230 nan 0.000 0.452 90 E N 2.620 122.905 120.200 0.141 0.000 2.272 90 E HA 0.327 4.677 4.350 0.000 0.000 0.269 90 E C -0.850 175.884 176.600 0.224 0.000 0.877 90 E CA -0.292 56.224 56.400 0.192 0.000 0.755 90 E CB 1.089 30.917 29.700 0.214 0.000 1.192 90 E HN 0.584 nan 8.360 nan 0.000 0.422 91 E N 2.908 123.215 120.200 0.177 0.000 2.440 91 E HA -0.319 4.031 4.350 0.000 0.000 0.246 91 E C -0.685 176.007 176.600 0.153 0.000 1.165 91 E CA 0.735 57.238 56.400 0.171 0.000 0.726 91 E CB -1.573 28.272 29.700 0.242 0.000 1.271 91 E HN 0.796 nan 8.360 nan 0.000 0.397 92 N N -1.875 116.892 118.700 0.112 0.000 2.708 92 N HA -0.285 4.455 4.740 0.000 0.000 0.249 92 N C 0.238 175.816 175.510 0.113 0.000 1.097 92 N CA 1.771 54.871 53.050 0.083 0.000 0.710 92 N CB -0.776 37.747 38.487 0.060 0.000 1.032 92 N HN 0.712 nan 8.380 nan 0.000 0.551 93 H N -2.700 116.357 119.070 -0.020 0.000 2.170 93 H HA 0.228 4.784 4.556 0.000 0.000 0.131 93 H C -0.224 175.025 175.328 -0.131 0.000 1.173 93 H CA 0.008 55.970 56.048 -0.143 0.000 1.147 93 H CB 0.064 29.625 29.762 -0.335 0.000 0.697 93 H HN 0.120 nan 8.280 nan 0.000 0.259 94 Y N 1.283 121.591 120.300 0.013 0.000 2.279 94 Y HA 0.222 4.773 4.550 0.000 0.000 0.350 94 Y C 0.191 176.088 175.900 -0.006 0.000 1.288 94 Y CA 0.180 58.271 58.100 -0.014 0.000 1.547 94 Y CB 0.257 38.781 38.460 0.108 0.000 1.381 94 Y HN 0.306 nan 8.280 nan 0.000 0.630 95 N N -0.371 118.486 118.700 0.261 0.000 2.362 95 N HA 0.445 5.185 4.740 0.000 0.000 0.298 95 N C -1.107 174.499 175.510 0.160 0.000 1.048 95 N CA -0.658 52.469 53.050 0.127 0.000 0.858 95 N CB 1.606 40.208 38.487 0.191 0.000 1.218 95 N HN 0.596 nan 8.380 nan 0.000 0.488 96 T N -1.527 112.970 114.554 -0.094 0.000 2.916 96 T HA 0.625 4.976 4.350 0.000 0.000 0.292 96 T C -1.275 173.163 174.700 -0.436 0.000 1.055 96 T CA -0.633 61.475 62.100 0.014 0.000 1.009 96 T CB 1.000 69.968 68.868 0.167 0.000 1.118 96 T HN 0.274 nan 8.240 nan 0.000 0.497 97 Y N 0.263 120.647 120.300 0.140 0.000 2.329 97 Y HA 0.586 5.136 4.550 0.000 0.000 0.328 97 Y C -0.289 175.691 175.900 0.133 0.000 0.992 97 Y CA -1.126 56.998 58.100 0.040 0.000 1.151 97 Y CB 1.420 39.717 38.460 -0.273 0.000 1.150 97 Y HN 0.585 nan 8.280 nan 0.000 0.450 98 I N 2.100 122.795 120.570 0.210 0.000 2.377 98 I HA 0.240 4.410 4.170 0.000 0.000 0.293 98 I C 0.342 176.620 176.117 0.267 0.000 0.987 98 I CA -0.828 60.501 61.300 0.049 0.000 1.185 98 I CB 1.746 39.618 38.000 -0.213 0.000 1.341 98 I HN 0.520 nan 8.210 nan 0.000 0.455 99 S N 5.665 121.533 115.700 0.280 0.000 2.555 99 S HA -0.031 4.439 4.470 0.000 0.000 0.293 99 S C 1.241 175.827 174.600 -0.024 0.000 1.248 99 S CA -0.021 58.287 58.200 0.181 0.000 1.096 99 S CB 0.229 63.628 63.200 0.332 0.000 0.881 99 S HN 0.750 nan 8.310 nan 0.000 0.498 100 K N 4.693 125.002 120.400 -0.151 0.000 2.026 100 K HA -0.160 4.161 4.320 0.000 0.000 0.208 100 K C 2.106 178.592 176.600 -0.190 0.000 1.048 100 K CA 1.716 57.913 56.287 -0.150 0.000 0.929 100 K CB -0.244 32.147 32.500 -0.183 0.000 0.713 100 K HN 0.708 nan 8.250 nan 0.000 0.439 101 K N -0.207 120.033 120.400 -0.267 0.000 2.063 101 K HA -0.169 4.151 4.320 0.000 0.000 0.208 101 K C 0.888 177.165 176.600 -0.539 0.000 1.048 101 K CA 1.594 57.638 56.287 -0.405 0.000 0.928 101 K CB -0.014 32.188 32.500 -0.498 0.000 0.713 101 K HN 0.348 nan 8.250 nan 0.000 0.442 102 H N -0.646 118.350 119.070 -0.124 0.000 2.503 102 H HA 0.268 4.824 4.556 0.000 0.000 0.296 102 H C 1.093 176.263 175.328 -0.264 0.000 1.097 102 H CA 0.363 56.257 56.048 -0.257 0.000 1.055 102 H CB 0.623 30.204 29.762 -0.301 0.000 1.580 102 H HN 0.319 nan 8.280 nan 0.000 0.546 103 A N 1.144 123.881 122.820 -0.138 0.000 1.873 103 A HA -0.254 4.066 4.320 0.000 0.000 0.218 103 A C 2.237 179.738 177.584 -0.138 0.000 1.193 103 A CA 1.929 53.890 52.037 -0.127 0.000 0.629 103 A CB -0.349 18.595 19.000 -0.093 0.000 0.826 103 A HN 0.488 nan 8.150 nan 0.000 0.447 104 E N -0.162 119.957 120.200 -0.136 0.000 2.267 104 E HA -0.196 4.154 4.350 0.000 0.000 0.197 104 E C 1.562 178.069 176.600 -0.155 0.000 0.998 104 E CA 1.366 57.697 56.400 -0.115 0.000 0.830 104 E CB -0.076 29.559 29.700 -0.108 0.000 0.751 104 E HN 0.633 nan 8.360 nan 0.000 0.491 105 K N -0.088 120.137 120.400 -0.291 0.000 2.393 105 K HA 0.048 4.368 4.320 0.000 0.000 0.193 105 K C -0.022 176.430 176.600 -0.248 0.000 1.026 105 K CA 0.341 56.365 56.287 -0.437 0.000 1.064 105 K CB 0.258 32.084 32.500 -1.124 0.000 0.833 105 K HN 0.056 nan 8.250 nan 0.000 0.521 106 N N 0.306 118.909 118.700 -0.162 0.000 2.746 106 N HA -0.148 4.592 4.740 0.000 0.000 0.250 106 N C -1.731 173.835 175.510 0.092 0.000 1.055 106 N CA 0.639 53.625 53.050 -0.106 0.000 0.699 106 N CB -1.087 37.492 38.487 0.154 0.000 0.919 106 N HN 0.231 nan 8.380 nan 0.000 0.548 107 W N 0.815 121.996 121.300 -0.198 0.000 2.314 107 W HA 0.518 5.178 4.660 0.000 0.000 0.310 107 W C 0.192 176.639 176.519 -0.121 0.000 1.075 107 W CA -0.651 56.680 57.345 -0.024 0.000 1.253 107 W CB -0.142 29.346 29.460 0.047 0.000 1.238 107 W HN -0.024 nan 8.180 nan 0.000 0.440 108 F N 1.076 121.163 119.950 0.228 0.000 2.557 108 F HA 0.561 5.088 4.527 0.000 0.000 0.336 108 F C 0.337 176.206 175.800 0.116 0.000 1.058 108 F CA -1.644 56.445 58.000 0.148 0.000 0.988 108 F CB 0.124 39.151 39.000 0.045 0.000 1.275 108 F HN -0.288 nan 8.300 nan 0.000 0.488 109 V N 1.007 121.100 119.914 0.298 0.000 2.488 109 V HA 0.693 4.813 4.120 0.000 0.000 0.277 109 V C 0.319 176.564 176.094 0.252 0.000 1.046 109 V CA -0.023 62.336 62.300 0.099 0.000 0.986 109 V CB 0.497 32.188 31.823 -0.221 0.000 0.989 109 V HN 0.909 nan 8.190 nan 0.000 0.475 110 G N 4.370 113.283 108.800 0.190 0.000 2.673 110 G HA2 0.686 4.646 3.960 0.000 0.000 0.292 110 G HA3 0.686 4.646 3.960 0.000 0.000 0.292 110 G C -1.840 173.100 174.900 0.067 0.000 1.450 110 G CA -0.693 44.507 45.100 0.167 0.000 0.837 110 G HN 0.570 nan 8.290 nan 0.000 0.505 111 L N 0.563 121.767 121.223 -0.031 0.000 2.401 111 L HA 0.510 4.850 4.340 0.000 0.000 0.266 111 L C 0.239 177.013 176.870 -0.159 0.000 0.991 111 L CA -1.051 53.732 54.840 -0.095 0.000 0.818 111 L CB 2.594 44.590 42.059 -0.106 0.000 1.321 111 L HN 0.450 nan 8.230 nan 0.000 0.413 112 K N 0.828 121.134 120.400 -0.156 0.000 2.132 112 K HA 0.133 4.453 4.320 0.000 0.000 0.240 112 K C 0.592 177.096 176.600 -0.161 0.000 1.036 112 K CA -0.485 55.714 56.287 -0.146 0.000 0.888 112 K CB 0.891 33.318 32.500 -0.121 0.000 1.071 112 K HN 0.418 nan 8.250 nan 0.000 0.502 113 K N 1.320 121.651 120.400 -0.114 0.000 2.360 113 K HA -0.135 4.186 4.320 0.000 0.000 0.201 113 K C 1.303 177.887 176.600 -0.026 0.000 1.046 113 K CA 1.295 57.544 56.287 -0.064 0.000 0.945 113 K CB 0.035 32.504 32.500 -0.053 0.000 0.750 113 K HN 0.548 nan 8.250 nan 0.000 0.464 114 N N -0.924 117.713 118.700 -0.105 0.000 2.353 114 N HA -0.021 4.719 4.740 0.000 0.000 0.185 114 N C 1.001 176.322 175.510 -0.317 0.000 1.098 114 N CA 1.097 54.081 53.050 -0.110 0.000 0.872 114 N CB 0.767 39.204 38.487 -0.083 0.000 0.970 114 N HN 0.254 nan 8.380 nan 0.000 0.467 115 G N 0.291 108.712 108.800 -0.631 0.000 2.194 115 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 115 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 115 G C -0.014 174.655 174.900 -0.385 0.000 0.987 115 G CA 0.314 44.841 45.100 -0.954 0.000 0.635 115 G HN 0.781 nan 8.290 nan 0.000 0.520 116 S N 0.087 115.645 115.700 -0.238 0.000 2.586 116 S HA 0.724 5.194 4.470 0.000 0.000 0.274 116 S C 0.565 175.099 174.600 -0.110 0.000 1.281 116 S CA -0.253 57.866 58.200 -0.134 0.000 1.035 116 S CB 2.418 65.559 63.200 -0.098 0.000 0.962 116 S HN 1.101 nan 8.310 nan 0.000 0.512 117 V N 2.240 122.113 119.914 -0.068 0.000 2.901 117 V HA 0.143 4.264 4.120 0.000 0.000 0.307 117 V C 0.694 176.754 176.094 -0.055 0.000 1.084 117 V CA 0.107 62.381 62.300 -0.044 0.000 1.184 117 V CB 0.213 32.025 31.823 -0.018 0.000 0.941 117 V HN 0.916 nan 8.190 nan 0.000 0.493 118 K N 4.795 125.165 120.400 -0.050 0.000 2.367 118 K HA 0.357 4.678 4.320 0.000 0.000 0.263 118 K C 0.225 176.781 176.600 -0.074 0.000 1.000 118 K CA -0.738 55.510 56.287 -0.066 0.000 0.891 118 K CB 0.712 33.168 32.500 -0.073 0.000 1.117 118 K HN 0.808 nan 8.250 nan 0.000 0.443 119 R N 2.843 123.276 120.500 -0.113 0.000 2.570 119 R HA 0.049 4.389 4.340 0.000 0.000 0.277 119 R C 1.040 177.159 176.300 -0.301 0.000 1.039 119 R CA 0.295 56.278 56.100 -0.196 0.000 1.065 119 R CB 0.108 30.274 30.300 -0.223 0.000 0.964 119 R HN 0.762 nan 8.270 nan 0.000 0.428 120 G N 3.898 112.432 108.800 -0.442 0.000 2.663 120 G HA2 -0.284 3.676 3.960 0.000 0.000 0.222 120 G HA3 -0.284 3.676 3.960 0.000 0.000 0.222 120 G C -0.892 173.510 174.900 -0.830 0.000 1.146 120 G CA 0.750 45.464 45.100 -0.643 0.000 0.764 120 G HN 0.583 nan 8.290 nan 0.000 0.608 121 P HA -0.030 nan 4.420 nan 0.000 0.221 121 P C 1.763 179.050 177.300 -0.021 0.000 1.145 121 P CA 0.816 63.742 63.100 -0.290 0.000 0.795 121 P CB 0.140 31.695 31.700 -0.241 0.000 0.775 122 R N -1.154 119.298 120.500 -0.081 0.000 2.334 122 R HA 0.154 4.494 4.340 0.000 0.000 0.216 122 R C 0.939 177.267 176.300 0.047 0.000 0.905 122 R CA 0.557 56.663 56.100 0.009 0.000 1.064 122 R CB -0.513 29.759 30.300 -0.046 0.000 1.046 122 R HN 0.301 nan 8.270 nan 0.000 0.508 123 T N -0.506 114.087 114.554 0.065 0.000 2.944 123 T HA 0.554 4.904 4.350 0.000 0.000 0.284 123 T C -0.300 174.517 174.700 0.195 0.000 1.010 123 T CA -0.613 61.502 62.100 0.025 0.000 1.025 123 T CB 1.634 70.581 68.868 0.133 0.000 1.079 123 T HN 0.498 nan 8.240 nan 0.000 0.516 124 H N -2.776 116.270 119.070 -0.041 0.000 2.915 124 H HA 0.314 4.870 4.556 0.000 0.000 0.263 124 H C -1.988 173.148 175.328 -0.319 0.000 1.373 124 H CA -1.245 54.810 56.048 0.012 0.000 1.354 124 H CB -0.699 29.150 29.762 0.145 0.000 1.866 124 H HN 0.565 nan 8.280 nan 0.000 0.479 125 Y N 1.277 121.608 120.300 0.052 0.000 2.810 125 Y HA 0.269 4.820 4.550 0.000 0.000 0.332 125 Y C 1.940 177.858 175.900 0.029 0.000 1.243 125 Y CA 2.634 60.715 58.100 -0.032 0.000 1.537 125 Y CB 0.305 38.864 38.460 0.165 0.000 1.265 125 Y HN 1.212 nan 8.280 nan 0.000 0.572 126 G N 1.763 110.617 108.800 0.089 0.000 2.238 126 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 126 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 126 G C 0.061 174.908 174.900 -0.088 0.000 0.996 126 G CA -0.332 44.798 45.100 0.050 0.000 0.632 126 G HN 0.537 nan 8.290 nan 0.000 0.503 127 Q N 0.319 119.960 119.800 -0.265 0.000 2.260 127 Q HA 0.489 4.829 4.340 0.000 0.000 0.242 127 Q C 0.895 176.719 176.000 -0.293 0.000 0.932 127 Q CA -0.599 55.013 55.803 -0.318 0.000 0.891 127 Q CB 0.922 29.370 28.738 -0.484 0.000 1.222 127 Q HN 0.070 nan 8.270 nan 0.000 0.453 128 K N 0.832 121.073 120.400 -0.264 0.000 2.296 128 K HA -0.039 4.281 4.320 0.000 0.000 0.200 128 K C 1.673 178.056 176.600 -0.361 0.000 1.048 128 K CA 0.874 56.976 56.287 -0.307 0.000 0.966 128 K CB -0.206 32.142 32.500 -0.252 0.000 0.754 128 K HN 0.663 nan 8.250 nan 0.000 0.466 129 A N 2.110 124.740 122.820 -0.316 0.000 2.019 129 A HA -0.113 4.207 4.320 0.000 0.000 0.219 129 A C 2.061 179.471 177.584 -0.290 0.000 1.164 129 A CA 1.238 53.094 52.037 -0.301 0.000 0.644 129 A CB -0.684 18.183 19.000 -0.222 0.000 0.805 129 A HN 0.460 nan 8.150 nan 0.000 0.449 130 I N -3.386 117.020 120.570 -0.273 0.000 3.603 130 I HA 0.273 4.443 4.170 0.000 0.000 0.297 130 I C -0.083 176.028 176.117 -0.010 0.000 1.269 130 I CA -0.160 61.086 61.300 -0.089 0.000 1.361 130 I CB -0.114 37.689 38.000 -0.329 0.000 1.063 130 I HN -0.017 nan 8.210 nan 0.000 0.448 131 L N 2.350 123.392 121.223 -0.301 0.000 2.361 131 L HA 0.365 4.705 4.340 0.000 0.000 0.278 131 L C -0.846 175.801 176.870 -0.373 0.000 1.113 131 L CA 0.118 54.756 54.840 -0.336 0.000 0.849 131 L CB 0.220 41.787 42.059 -0.819 0.000 1.155 131 L HN 0.055 nan 8.230 nan 0.000 0.452 132 F N 3.152 123.152 119.950 0.085 0.000 2.611 132 F HA 0.579 5.106 4.527 0.000 0.000 0.324 132 F C -0.356 175.631 175.800 0.312 0.000 1.061 132 F CA -0.811 57.292 58.000 0.173 0.000 0.954 132 F CB 1.834 40.963 39.000 0.216 0.000 1.301 132 F HN 0.115 nan 8.300 nan 0.000 0.482 133 L N 1.904 123.437 121.223 0.517 0.000 2.356 133 L HA 0.424 4.764 4.340 0.000 0.000 0.277 133 L C -0.961 176.130 176.870 0.368 0.000 0.996 133 L CA -0.606 54.470 54.840 0.394 0.000 0.822 133 L CB 1.472 43.785 42.059 0.424 0.000 1.256 133 L HN 0.702 nan 8.230 nan 0.000 0.413 134 C N 6.459 125.916 119.300 0.262 0.000 2.225 134 C HA 0.634 5.094 4.460 0.000 0.000 0.328 134 C C -0.155 174.934 174.990 0.166 0.000 1.187 134 C CA -0.705 58.449 59.018 0.227 0.000 1.665 134 C CB -1.439 26.427 27.740 0.210 0.000 2.253 134 C HN 0.671 nan 8.230 nan 0.000 0.497 135 L N 8.133 129.465 121.223 0.182 0.000 2.334 135 L HA 0.537 4.877 4.340 0.000 0.000 0.273 135 L C -1.816 175.106 176.870 0.087 0.000 1.013 135 L CA -1.838 53.079 54.840 0.128 0.000 0.816 135 L CB 1.579 43.730 42.059 0.154 0.000 1.278 135 L HN 0.367 nan 8.230 nan 0.000 0.431 136 P HA 0.120 nan 4.420 nan 0.000 0.321 136 P C -0.884 176.418 177.300 0.003 0.000 1.338 136 P CA -0.122 62.993 63.100 0.025 0.000 0.764 136 P CB 0.384 32.092 31.700 0.013 0.000 1.641 137 V N 0.000 119.906 119.914 -0.013 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 137 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556