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 3bb2_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIDPNGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 N N 3.186 121.892 118.700 0.010 0.000 2.442 2 N HA 0.439 5.179 4.740 0.000 0.000 0.265 2 N C -0.518 174.911 175.510 -0.134 0.000 1.138 2 N CA 0.222 53.251 53.050 -0.036 0.000 0.956 2 N CB 1.512 40.010 38.487 0.018 0.000 1.067 2 N HN 0.305 nan 8.380 nan 0.000 0.474 3 L N 3.513 124.628 121.223 -0.180 0.000 2.334 3 L HA 0.562 4.902 4.340 0.000 0.000 0.272 3 L C -1.966 174.841 176.870 -0.106 0.000 1.020 3 L CA -1.892 52.827 54.840 -0.203 0.000 0.812 3 L CB 1.622 43.511 42.059 -0.282 0.000 1.264 3 L HN 0.262 nan 8.230 nan 0.000 0.439 4 P HA 0.335 nan 4.420 nan 0.000 0.276 4 P C -2.636 174.622 177.300 -0.071 0.000 1.252 4 P CA -1.314 61.750 63.100 -0.060 0.000 0.802 4 P CB -0.137 31.538 31.700 -0.042 0.000 1.035 5 P HA 0.458 nan 4.420 nan 0.000 0.278 5 P C -0.038 177.208 177.300 -0.090 0.000 1.266 5 P CA 0.148 63.207 63.100 -0.068 0.000 0.807 5 P CB 0.445 32.117 31.700 -0.047 0.000 1.094 6 G N 0.466 109.203 108.800 -0.105 0.000 2.619 6 G HA2 0.086 4.046 3.960 0.000 0.000 0.686 6 G HA3 0.086 4.046 3.960 0.000 0.000 0.686 6 G C -1.039 173.709 174.900 -0.254 0.000 1.256 6 G CA -0.267 44.755 45.100 -0.129 0.000 0.826 6 G HN 1.040 nan 8.290 nan 0.000 0.619 7 N N -2.412 116.116 118.700 -0.288 0.000 3.387 7 N HA 0.697 5.437 4.740 0.000 0.000 0.322 7 N C -0.128 175.114 175.510 -0.447 0.000 1.588 7 N CA -0.876 51.866 53.050 -0.514 0.000 0.778 7 N CB 0.546 38.881 38.487 -0.254 0.000 1.883 7 N HN 0.475 nan 8.380 nan 0.000 0.628 8 Y N -0.729 119.596 120.300 0.042 0.000 2.555 8 Y HA 0.462 5.012 4.550 0.000 0.000 0.259 8 Y C 1.223 177.145 175.900 0.037 0.000 1.179 8 Y CA -0.657 57.471 58.100 0.047 0.000 1.230 8 Y CB -0.027 38.469 38.460 0.061 0.000 1.146 8 Y HN 0.430 nan 8.280 nan 0.000 0.526 9 K N 1.069 121.534 120.400 0.109 0.000 2.074 9 K HA -0.148 4.172 4.320 0.000 0.000 0.209 9 K C 0.352 176.995 176.600 0.071 0.000 1.048 9 K CA 1.501 57.834 56.287 0.077 0.000 0.926 9 K CB 0.028 32.549 32.500 0.034 0.000 0.713 9 K HN 0.251 nan 8.250 nan 0.000 0.444 10 K N -0.040 120.399 120.400 0.066 0.000 2.350 10 K HA 0.311 4.631 4.320 0.000 0.000 0.241 10 K C -2.658 173.978 176.600 0.060 0.000 0.994 10 K CA -2.285 54.032 56.287 0.050 0.000 0.839 10 K CB 1.674 34.191 32.500 0.028 0.000 1.244 10 K HN -0.160 nan 8.250 nan 0.000 0.443 11 P HA 0.048 nan 4.420 nan 0.000 0.272 11 P C -1.286 176.034 177.300 0.032 0.000 1.240 11 P CA -0.065 63.053 63.100 0.030 0.000 0.791 11 P CB 0.648 32.349 31.700 0.002 0.000 0.978 12 K N 0.488 120.909 120.400 0.035 0.000 2.499 12 K HA 0.501 4.821 4.320 0.000 0.000 0.277 12 K C -1.266 175.364 176.600 0.049 0.000 1.025 12 K CA -0.962 55.353 56.287 0.047 0.000 0.900 12 K CB 0.939 33.489 32.500 0.083 0.000 1.494 12 K HN 0.307 nan 8.250 nan 0.000 0.442 13 L N 1.427 122.700 121.223 0.084 0.000 2.309 13 L HA 0.471 4.812 4.340 0.000 0.000 0.282 13 L C -0.169 176.864 176.870 0.272 0.000 1.036 13 L CA -1.133 53.797 54.840 0.150 0.000 0.806 13 L CB 1.131 43.270 42.059 0.133 0.000 1.220 13 L HN 0.377 nan 8.230 nan 0.000 0.429 14 L N 3.655 125.051 121.223 0.288 0.000 2.272 14 L HA 0.298 4.639 4.340 0.000 0.000 0.284 14 L C -0.805 176.401 176.870 0.560 0.000 1.045 14 L CA -0.468 54.569 54.840 0.329 0.000 0.842 14 L CB 0.596 42.653 42.059 -0.002 0.000 1.224 14 L HN 0.466 nan 8.230 nan 0.000 0.430 15 Y N 3.940 124.489 120.300 0.414 0.000 2.350 15 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 15 Y C 0.047 176.001 175.900 0.090 0.000 1.006 15 Y CA -0.493 57.717 58.100 0.182 0.000 1.166 15 Y CB 1.104 39.639 38.460 0.125 0.000 1.168 15 Y HN 0.570 nan 8.280 nan 0.000 0.502 16 C N 7.069 126.013 119.300 -0.594 0.000 2.303 16 C HA 0.240 4.700 4.460 0.000 0.000 0.341 16 C C 1.579 175.955 174.990 -1.023 0.000 1.244 16 C CA 0.253 58.712 59.018 -0.932 0.000 1.765 16 C CB -1.371 25.873 27.740 -0.827 0.000 2.379 16 C HN 1.059 nan 8.230 nan 0.000 0.530 17 S N 4.345 119.603 115.700 -0.736 0.000 2.469 17 S HA -0.176 4.294 4.470 0.000 0.000 0.238 17 S C 1.656 176.010 174.600 -0.410 0.000 0.998 17 S CA 1.577 59.495 58.200 -0.470 0.000 0.957 17 S CB -0.451 62.613 63.200 -0.226 0.000 0.764 17 S HN 0.891 nan 8.310 nan 0.000 0.514 18 N N 2.781 121.209 118.700 -0.453 0.000 2.013 18 N HA -0.032 4.708 4.740 0.000 0.000 0.195 18 N C 1.554 176.926 175.510 -0.229 0.000 1.051 18 N CA 2.075 54.940 53.050 -0.309 0.000 0.851 18 N CB -0.968 37.336 38.487 -0.306 0.000 1.044 18 N HN 0.509 nan 8.380 nan 0.000 0.422 19 G N -2.942 105.727 108.800 -0.217 0.000 3.228 19 G HA2 0.373 4.333 3.960 0.000 0.000 0.245 19 G HA3 0.373 4.333 3.960 0.000 0.000 0.245 19 G C 0.591 175.225 174.900 -0.444 0.000 1.051 19 G CA 0.255 45.252 45.100 -0.171 0.000 0.809 19 G HN 0.672 nan 8.290 nan 0.000 0.531 20 G N 0.066 108.523 108.800 -0.573 0.000 2.137 20 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 20 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 20 G C -0.025 174.394 174.900 -0.801 0.000 1.002 20 G CA 0.203 44.886 45.100 -0.695 0.000 0.702 20 G HN 0.720 nan 8.290 nan 0.000 0.515 21 H N -1.087 117.626 119.070 -0.595 0.000 2.472 21 H HA 0.652 5.208 4.556 0.000 0.000 0.335 21 H C 0.062 175.100 175.328 -0.483 0.000 1.136 21 H CA -0.450 55.339 56.048 -0.432 0.000 1.264 21 H CB 0.685 30.328 29.762 -0.199 0.000 1.486 21 H HN 0.133 nan 8.280 nan 0.000 0.517 22 F N 1.461 121.541 119.950 0.217 0.000 2.394 22 F HA 0.160 4.687 4.527 0.000 0.000 0.340 22 F C 0.169 176.069 175.800 0.167 0.000 1.105 22 F CA -0.924 57.203 58.000 0.212 0.000 1.124 22 F CB 0.545 39.656 39.000 0.184 0.000 1.145 22 F HN 0.299 nan 8.300 nan 0.000 0.505 23 L N 4.354 125.763 121.223 0.311 0.000 2.453 23 L HA 0.286 4.627 4.340 0.000 0.000 0.272 23 L C -0.062 176.886 176.870 0.130 0.000 1.182 23 L CA 0.322 55.260 54.840 0.164 0.000 0.858 23 L CB 0.199 42.281 42.059 0.038 0.000 1.120 23 L HN 0.729 nan 8.230 nan 0.000 0.474 24 R N 5.260 125.813 120.500 0.087 0.000 2.628 24 R HA 0.622 4.963 4.340 0.000 0.000 0.288 24 R C -1.614 174.706 176.300 0.034 0.000 0.980 24 R CA -0.631 55.519 56.100 0.084 0.000 0.891 24 R CB 1.128 31.495 30.300 0.112 0.000 1.188 24 R HN 0.737 nan 8.270 nan 0.000 0.450 25 I N 3.304 123.891 120.570 0.029 0.000 2.382 25 I HA 0.208 4.378 4.170 0.000 0.000 0.285 25 I C -0.390 175.687 176.117 -0.067 0.000 1.007 25 I CA -0.816 60.476 61.300 -0.013 0.000 1.142 25 I CB 1.726 39.711 38.000 -0.025 0.000 1.289 25 I HN 0.657 nan 8.210 nan 0.000 0.453 26 D N 7.671 128.003 120.400 -0.114 0.000 2.362 26 D HA 0.157 4.797 4.640 0.000 0.000 0.242 26 D C -1.619 174.528 176.300 -0.255 0.000 1.132 26 D CA -1.304 52.541 54.000 -0.258 0.000 0.907 26 D CB 1.405 42.118 40.800 -0.146 0.000 1.195 26 D HN 0.222 nan 8.370 nan 0.000 0.429 27 P HA -0.120 nan 4.420 nan 0.000 0.219 27 P C 0.307 177.557 177.300 -0.083 0.000 1.146 27 P CA 1.067 64.059 63.100 -0.181 0.000 0.808 27 P CB -0.039 31.566 31.700 -0.158 0.000 0.779 28 N N -1.581 117.073 118.700 -0.078 0.000 2.461 28 N HA 0.060 4.800 4.740 0.000 0.000 0.188 28 N C 1.224 176.732 175.510 -0.003 0.000 1.134 28 N CA 1.003 54.035 53.050 -0.031 0.000 0.878 28 N CB -0.903 37.567 38.487 -0.028 0.000 0.972 28 N HN 0.163 nan 8.380 nan 0.000 0.456 29 G N -1.650 107.147 108.800 -0.005 0.000 2.194 29 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 29 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 29 G C 0.045 174.979 174.900 0.056 0.000 0.987 29 G CA 0.264 45.392 45.100 0.048 0.000 0.635 29 G HN 0.459 nan 8.290 nan 0.000 0.520 30 T N 1.221 115.784 114.554 0.016 0.000 2.901 30 T HA 0.479 4.829 4.350 0.000 0.000 0.301 30 T C 0.353 175.058 174.700 0.008 0.000 1.012 30 T CA 0.196 62.307 62.100 0.017 0.000 1.135 30 T CB 2.304 71.169 68.868 -0.005 0.000 0.936 30 T HN 0.473 nan 8.240 nan 0.000 0.539 31 V N 4.824 124.751 119.914 0.020 0.000 2.513 31 V HA 0.638 4.758 4.120 0.000 0.000 0.299 31 V C -0.168 175.924 176.094 -0.003 0.000 1.035 31 V CA -0.595 61.709 62.300 0.006 0.000 0.889 31 V CB 1.763 33.592 31.823 0.009 0.000 0.988 31 V HN 1.125 nan 8.190 nan 0.000 0.440 32 D N 2.834 123.231 120.400 -0.005 0.000 3.182 32 D HA 0.478 5.118 4.640 0.000 0.000 0.352 32 D C -0.404 175.890 176.300 -0.010 0.000 1.421 32 D CA -0.158 53.828 54.000 -0.025 0.000 0.912 32 D CB 1.489 42.269 40.800 -0.033 0.000 1.461 32 D HN 0.739 nan 8.370 nan 0.000 0.548 33 G N -1.472 107.293 108.800 -0.058 0.000 2.524 33 G HA2 0.557 4.517 3.960 0.000 0.000 0.310 33 G HA3 0.557 4.517 3.960 0.000 0.000 0.310 33 G C -1.313 173.638 174.900 0.085 0.000 1.279 33 G CA -0.430 44.672 45.100 0.003 0.000 0.974 33 G HN 0.531 nan 8.290 nan 0.000 0.484 34 T N -0.572 114.135 114.554 0.256 0.000 2.903 34 T HA 0.433 4.783 4.350 0.000 0.000 0.299 34 T C 0.703 175.628 174.700 0.374 0.000 1.093 34 T CA -0.707 61.580 62.100 0.311 0.000 1.002 34 T CB 1.564 70.572 68.868 0.234 0.000 1.127 34 T HN 0.395 nan 8.240 nan 0.000 0.488 35 R N 1.256 121.920 120.500 0.273 0.000 2.317 35 R HA 0.123 4.463 4.340 0.000 0.000 0.208 35 R C -0.199 176.311 176.300 0.349 0.000 0.914 35 R CA -0.165 56.059 56.100 0.207 0.000 1.060 35 R CB 0.160 30.470 30.300 0.016 0.000 1.015 35 R HN 0.504 nan 8.270 nan 0.000 0.498 36 D N 1.530 122.098 120.400 0.279 0.000 2.374 36 D HA 0.028 4.668 4.640 0.000 0.000 0.240 36 D C 0.828 177.196 176.300 0.112 0.000 1.229 36 D CA 0.063 54.169 54.000 0.176 0.000 0.895 36 D CB 0.531 41.400 40.800 0.115 0.000 1.046 36 D HN -0.091 nan 8.370 nan 0.000 0.498 37 R N 1.549 122.072 120.500 0.039 0.000 2.241 37 R HA -0.099 4.241 4.340 0.000 0.000 0.224 37 R C 1.686 177.887 176.300 -0.166 0.000 1.101 37 R CA 1.109 57.075 56.100 -0.224 0.000 0.995 37 R CB 0.133 30.318 30.300 -0.192 0.000 0.870 37 R HN 0.439 nan 8.270 nan 0.000 0.463 38 S N -0.387 115.272 115.700 -0.069 0.000 2.528 38 S HA -0.038 4.433 4.470 0.000 0.000 0.219 38 S C 0.612 175.175 174.600 -0.062 0.000 0.985 38 S CA -0.322 57.840 58.200 -0.063 0.000 0.914 38 S CB 0.123 63.304 63.200 -0.032 0.000 0.776 38 S HN 0.115 nan 8.310 nan 0.000 0.526 39 D N 1.787 122.163 120.400 -0.040 0.000 2.525 39 D HA -0.020 4.620 4.640 0.000 0.000 0.235 39 D C 0.387 176.629 176.300 -0.097 0.000 1.137 39 D CA 0.349 54.334 54.000 -0.024 0.000 0.868 39 D CB 0.692 41.521 40.800 0.049 0.000 1.180 39 D HN 0.247 nan 8.370 nan 0.000 0.465 40 Q N 2.222 121.904 119.800 -0.197 0.000 2.320 40 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 40 Q C 0.142 175.864 176.000 -0.464 0.000 0.910 40 Q CA 0.391 55.992 55.803 -0.336 0.000 0.946 40 Q CB 0.102 28.600 28.738 -0.400 0.000 1.062 40 Q HN 0.560 nan 8.270 nan 0.000 0.503 41 H N -0.541 118.520 119.070 -0.015 0.000 2.512 41 H HA 0.199 4.755 4.556 0.000 0.000 0.276 41 H C 1.416 176.740 175.328 -0.007 0.000 1.126 41 H CA -0.067 55.972 56.048 -0.014 0.000 1.060 41 H CB 0.323 30.082 29.762 -0.004 0.000 1.646 41 H HN 0.174 nan 8.280 nan 0.000 0.571 42 I N -2.603 117.995 120.570 0.047 0.000 4.139 42 I HA 0.226 4.396 4.170 0.000 0.000 0.335 42 I C -0.291 175.826 176.117 0.001 0.000 1.327 42 I CA -0.337 60.992 61.300 0.049 0.000 1.112 42 I CB 0.386 38.419 38.000 0.056 0.000 1.058 42 I HN -0.123 nan 8.210 nan 0.000 0.396 43 Q N 3.144 122.924 119.800 -0.034 0.000 2.296 43 Q HA 0.562 4.902 4.340 0.000 0.000 0.263 43 Q C -0.941 175.038 176.000 -0.035 0.000 1.026 43 Q CA 0.673 56.450 55.803 -0.042 0.000 0.912 43 Q CB 1.189 29.891 28.738 -0.060 0.000 1.198 43 Q HN 0.452 nan 8.270 nan 0.000 0.407 44 L N 1.961 123.168 121.223 -0.027 0.000 2.346 44 L HA 0.511 4.851 4.340 0.000 0.000 0.274 44 L C -0.345 176.508 176.870 -0.028 0.000 1.007 44 L CA -1.257 53.556 54.840 -0.045 0.000 0.818 44 L CB 1.838 43.859 42.059 -0.063 0.000 1.284 44 L HN 0.402 nan 8.230 nan 0.000 0.424 45 Q N 2.584 122.359 119.800 -0.043 0.000 2.372 45 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 45 Q C -1.367 174.632 176.000 -0.002 0.000 0.993 45 Q CA -0.313 55.485 55.803 -0.009 0.000 0.854 45 Q CB 1.397 30.122 28.738 -0.021 0.000 1.231 45 Q HN 0.437 nan 8.270 nan 0.000 0.462 46 L N 2.324 123.565 121.223 0.030 0.000 2.379 46 L HA 0.722 5.062 4.340 0.000 0.000 0.269 46 L C -0.176 176.605 176.870 -0.149 0.000 1.084 46 L CA 0.120 54.934 54.840 -0.043 0.000 0.802 46 L CB 1.730 43.793 42.059 0.008 0.000 1.175 46 L HN 0.863 nan 8.230 nan 0.000 0.448 47 S N 0.365 115.902 115.700 -0.273 0.000 2.550 47 S HA 0.906 5.376 4.470 0.000 0.000 0.270 47 S C -0.856 173.544 174.600 -0.333 0.000 1.145 47 S CA -0.741 57.309 58.200 -0.250 0.000 0.852 47 S CB 1.467 64.693 63.200 0.045 0.000 1.119 47 S HN 0.792 nan 8.310 nan 0.000 0.465 48 A N 0.808 123.472 122.820 -0.259 0.000 2.293 48 A HA 0.803 5.123 4.320 0.000 0.000 0.302 48 A C 0.531 178.128 177.584 0.021 0.000 1.119 48 A CA -0.216 51.749 52.037 -0.119 0.000 0.823 48 A CB 0.922 19.968 19.000 0.076 0.000 1.097 48 A HN 0.985 nan 8.150 nan 0.000 0.491 49 E N 0.557 120.747 120.200 -0.017 0.000 3.592 49 E HA 0.351 4.701 4.350 0.000 0.000 0.326 49 E C 0.488 177.108 176.600 0.032 0.000 0.745 49 E CA 0.496 56.906 56.400 0.018 0.000 1.407 49 E CB 0.087 29.722 29.700 -0.107 0.000 2.564 49 E HN 0.568 nan 8.360 nan 0.000 0.527 50 S N -0.104 115.606 115.700 0.016 0.000 2.655 50 S HA 0.323 4.793 4.470 0.000 0.000 0.265 50 S C -0.437 174.222 174.600 0.098 0.000 1.240 50 S CA -0.578 57.655 58.200 0.054 0.000 0.986 50 S CB 1.033 64.258 63.200 0.042 0.000 0.985 50 S HN 0.282 nan 8.310 nan 0.000 0.562 51 V N 1.732 121.735 119.914 0.148 0.000 2.617 51 V HA 0.332 4.452 4.120 0.000 0.000 0.304 51 V C 1.482 177.725 176.094 0.248 0.000 1.040 51 V CA 1.345 63.771 62.300 0.210 0.000 1.149 51 V CB -0.265 31.724 31.823 0.277 0.000 0.914 51 V HN 1.248 nan 8.190 nan 0.000 0.487 52 G N 3.719 112.598 108.800 0.131 0.000 2.179 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 52 G C 0.006 174.953 174.900 0.077 0.000 0.977 52 G CA 0.279 45.399 45.100 0.033 0.000 0.641 52 G HN 0.703 nan 8.290 nan 0.000 0.533 53 E N -0.219 120.021 120.200 0.066 0.000 2.179 53 E HA 0.605 4.955 4.350 0.000 0.000 0.275 53 E C 0.128 176.683 176.600 -0.074 0.000 0.945 53 E CA -0.420 55.973 56.400 -0.012 0.000 0.792 53 E CB 2.625 32.281 29.700 -0.074 0.000 1.125 53 E HN 0.778 nan 8.360 nan 0.000 0.397 54 V N -0.196 119.669 119.914 -0.081 0.000 3.078 54 V HA 0.554 4.674 4.120 0.000 0.000 0.311 54 V C -1.392 174.596 176.094 -0.175 0.000 1.138 54 V CA -0.935 61.282 62.300 -0.139 0.000 1.007 54 V CB 1.084 32.892 31.823 -0.025 0.000 1.045 54 V HN 0.537 nan 8.190 nan 0.000 0.432 55 Y N 1.783 122.098 120.300 0.026 0.000 2.420 55 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 55 Y C 0.153 176.105 175.900 0.087 0.000 1.094 55 Y CA -1.027 57.149 58.100 0.127 0.000 1.126 55 Y CB 1.980 40.533 38.460 0.156 0.000 1.217 55 Y HN 0.576 nan 8.280 nan 0.000 0.462 56 I N 3.225 123.961 120.570 0.276 0.000 2.420 56 I HA 0.315 4.486 4.170 0.000 0.000 0.282 56 I C -0.682 175.436 176.117 0.002 0.000 1.019 56 I CA -0.681 60.636 61.300 0.029 0.000 1.130 56 I CB 1.329 39.224 38.000 -0.174 0.000 1.262 56 I HN 0.415 nan 8.210 nan 0.000 0.454 57 K N 4.518 124.851 120.400 -0.112 0.000 2.244 57 K HA 0.417 4.737 4.320 0.000 0.000 0.260 57 K C -0.219 176.240 176.600 -0.235 0.000 0.951 57 K CA -0.437 55.640 56.287 -0.350 0.000 0.826 57 K CB 1.864 34.043 32.500 -0.535 0.000 1.108 57 K HN 0.523 nan 8.250 nan 0.000 0.433 58 S N 2.304 117.867 115.700 -0.227 0.000 2.488 58 S HA -0.012 4.458 4.470 0.000 0.000 0.278 58 S C 1.245 175.773 174.600 -0.122 0.000 1.259 58 S CA 0.012 58.140 58.200 -0.121 0.000 1.061 58 S CB 0.582 63.739 63.200 -0.070 0.000 0.910 58 S HN 0.744 nan 8.310 nan 0.000 0.491 59 T N 2.096 116.601 114.554 -0.082 0.000 2.951 59 T HA -0.042 4.308 4.350 0.000 0.000 0.268 59 T C 1.436 176.104 174.700 -0.054 0.000 1.073 59 T CA 1.107 63.162 62.100 -0.074 0.000 1.134 59 T CB -0.318 68.516 68.868 -0.057 0.000 0.884 59 T HN 0.646 nan 8.240 nan 0.000 0.479 60 E N 1.988 122.169 120.200 -0.032 0.000 2.112 60 E HA -0.060 4.290 4.350 0.000 0.000 0.190 60 E C 2.181 178.797 176.600 0.027 0.000 0.979 60 E CA 1.699 58.093 56.400 -0.010 0.000 0.814 60 E CB -0.341 29.346 29.700 -0.023 0.000 0.762 60 E HN 0.754 nan 8.360 nan 0.000 0.460 61 T N -4.896 109.676 114.554 0.030 0.000 2.975 61 T HA 0.360 4.710 4.350 0.000 0.000 0.257 61 T C 1.513 176.192 174.700 -0.035 0.000 1.003 61 T CA 0.518 62.628 62.100 0.016 0.000 0.932 61 T CB 0.572 69.457 68.868 0.029 0.000 1.087 61 T HN 0.278 nan 8.240 nan 0.000 0.512 62 G N 1.400 110.145 108.800 -0.091 0.000 2.205 62 G HA2 -0.268 3.693 3.960 0.000 0.000 0.261 62 G HA3 -0.268 3.693 3.960 0.000 0.000 0.261 62 G C -0.040 174.719 174.900 -0.235 0.000 0.980 62 G CA 0.241 45.249 45.100 -0.154 0.000 0.632 62 G HN 0.706 nan 8.290 nan 0.000 0.533 63 Q N -0.623 119.079 119.800 -0.162 0.000 2.394 63 Q HA 0.547 4.887 4.340 0.000 0.000 0.248 63 Q C -0.543 175.299 176.000 -0.263 0.000 0.992 63 Q CA -0.144 55.592 55.803 -0.110 0.000 0.888 63 Q CB 0.640 29.360 28.738 -0.030 0.000 1.257 63 Q HN 0.434 nan 8.270 nan 0.000 0.462 64 Y N 0.553 120.831 120.300 -0.037 0.000 2.387 64 Y HA 0.276 4.826 4.550 0.000 0.000 0.336 64 Y C -0.108 175.756 175.900 -0.060 0.000 1.067 64 Y CA -0.947 57.136 58.100 -0.028 0.000 1.114 64 Y CB 0.939 39.393 38.460 -0.009 0.000 1.208 64 Y HN 0.498 nan 8.280 nan 0.000 0.458 65 L N 3.167 124.453 121.223 0.104 0.000 2.453 65 L HA 0.572 4.913 4.340 0.000 0.000 0.272 65 L C -0.250 176.703 176.870 0.139 0.000 1.182 65 L CA 0.363 55.217 54.840 0.022 0.000 0.858 65 L CB -0.126 41.879 42.059 -0.090 0.000 1.120 65 L HN 0.738 nan 8.230 nan 0.000 0.474 66 A N 6.226 128.999 122.820 -0.079 0.000 2.556 66 A HA 0.745 5.065 4.320 0.000 0.000 0.294 66 A C -1.192 176.398 177.584 0.011 0.000 1.091 66 A CA -0.689 51.261 52.037 -0.145 0.000 0.704 66 A CB 1.446 19.968 19.000 -0.796 0.000 1.300 66 A HN 0.772 nan 8.150 nan 0.000 0.406 67 M N 2.255 121.987 119.600 0.220 0.000 2.259 67 M HA 0.441 4.921 4.480 0.000 0.000 0.304 67 M C -1.147 175.412 176.300 0.431 0.000 1.019 67 M CA -0.590 54.925 55.300 0.358 0.000 0.922 67 M CB 1.361 34.212 32.600 0.419 0.000 1.600 67 M HN 0.954 nan 8.290 nan 0.000 0.433 68 D N 2.169 122.836 120.400 0.446 0.000 2.478 68 D HA 0.203 4.844 4.640 0.000 0.000 0.269 68 D C 0.959 177.420 176.300 0.269 0.000 1.232 68 D CA 0.014 54.226 54.000 0.354 0.000 1.059 68 D CB 0.253 41.141 40.800 0.148 0.000 1.104 68 D HN 0.682 nan 8.370 nan 0.000 0.566 69 T N -4.136 110.553 114.554 0.224 0.000 3.113 69 T HA -0.059 4.291 4.350 0.000 0.000 0.263 69 T C 0.695 175.501 174.700 0.177 0.000 1.143 69 T CA 0.562 62.790 62.100 0.214 0.000 1.090 69 T CB -0.246 68.744 68.868 0.204 0.000 0.922 69 T HN 0.339 nan 8.240 nan 0.000 0.521 70 D N 1.061 121.498 120.400 0.061 0.000 2.349 70 D HA 0.223 4.863 4.640 0.000 0.000 0.214 70 D C 1.556 177.640 176.300 -0.360 0.000 1.063 70 D CA 0.666 54.636 54.000 -0.050 0.000 0.847 70 D CB 0.240 41.010 40.800 -0.050 0.000 0.933 70 D HN 0.615 nan 8.370 nan 0.000 0.513 71 G N 1.093 109.642 108.800 -0.418 0.000 2.136 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 71 G C -0.006 174.715 174.900 -0.298 0.000 0.989 71 G CA -0.151 44.495 45.100 -0.757 0.000 0.682 71 G HN 0.195 nan 8.290 nan 0.000 0.522 72 L N 0.541 121.708 121.223 -0.094 0.000 2.309 72 L HA 0.647 4.987 4.340 0.000 0.000 0.282 72 L C 0.965 177.926 176.870 0.152 0.000 1.036 72 L CA -0.724 54.114 54.840 -0.004 0.000 0.806 72 L CB 1.491 43.543 42.059 -0.011 0.000 1.220 72 L HN 0.130 nan 8.230 nan 0.000 0.429 73 L N 4.078 125.377 121.223 0.127 0.000 2.426 73 L HA 0.338 4.678 4.340 0.000 0.000 0.271 73 L C -0.680 176.344 176.870 0.256 0.000 1.169 73 L CA -0.209 54.732 54.840 0.168 0.000 0.836 73 L CB 0.286 42.383 42.059 0.064 0.000 1.112 73 L HN 0.615 nan 8.230 nan 0.000 0.465 74 Y N 0.033 120.372 120.300 0.065 0.000 2.656 74 Y HA 0.714 5.265 4.550 0.000 0.000 0.334 74 Y C -0.298 175.642 175.900 0.066 0.000 1.179 74 Y CA -1.545 56.584 58.100 0.048 0.000 1.050 74 Y CB 1.058 39.545 38.460 0.045 0.000 1.308 74 Y HN 0.467 nan 8.280 nan 0.000 0.456 75 G N 0.994 109.859 108.800 0.109 0.000 2.322 75 G HA2 0.449 4.410 3.960 0.000 0.000 0.309 75 G HA3 0.449 4.410 3.960 0.000 0.000 0.309 75 G C -1.061 173.893 174.900 0.091 0.000 1.121 75 G CA -0.502 44.604 45.100 0.009 0.000 0.886 75 G HN 0.721 nan 8.290 nan 0.000 0.447 76 S N 1.143 116.840 115.700 -0.006 0.000 2.525 76 S HA 0.237 4.707 4.470 0.000 0.000 0.290 76 S C 1.150 175.849 174.600 0.165 0.000 1.152 76 S CA -0.688 57.587 58.200 0.125 0.000 1.072 76 S CB 1.410 64.621 63.200 0.018 0.000 1.027 76 S HN 0.532 nan 8.310 nan 0.000 0.500 77 Q N 1.687 121.582 119.800 0.159 0.000 2.291 77 Q HA 0.028 4.369 4.340 0.000 0.000 0.205 77 Q C 0.826 176.919 176.000 0.155 0.000 0.970 77 Q CA 0.874 56.756 55.803 0.132 0.000 0.876 77 Q CB -0.309 28.485 28.738 0.094 0.000 0.935 77 Q HN 0.874 nan 8.270 nan 0.000 0.455 78 T N -1.773 112.854 114.554 0.121 0.000 2.906 78 T HA 0.513 4.863 4.350 0.000 0.000 0.295 78 T C -2.910 171.675 174.700 -0.192 0.000 1.061 78 T CA -2.167 59.934 62.100 0.003 0.000 1.000 78 T CB 2.993 71.846 68.868 -0.024 0.000 1.103 78 T HN -0.183 nan 8.240 nan 0.000 0.486 79 P HA 0.326 nan 4.420 nan 0.000 0.284 79 P C -1.263 175.806 177.300 -0.384 0.000 1.432 79 P CA -0.321 62.218 63.100 -0.934 0.000 0.929 79 P CB 0.203 30.757 31.700 -1.910 0.000 1.158 80 N N 1.571 120.194 118.700 -0.128 0.000 3.201 80 N HA 0.153 4.893 4.740 0.000 0.000 0.344 80 N C 1.067 176.589 175.510 0.020 0.000 1.465 80 N CA -0.885 52.147 53.050 -0.031 0.000 0.731 80 N CB 0.197 38.671 38.487 -0.021 0.000 1.677 80 N HN 0.185 nan 8.380 nan 0.000 0.631 81 E N -0.847 119.345 120.200 -0.014 0.000 2.267 81 E HA -0.192 4.158 4.350 0.000 0.000 0.197 81 E C 0.476 177.013 176.600 -0.105 0.000 0.998 81 E CA 1.262 57.624 56.400 -0.064 0.000 0.830 81 E CB -0.386 29.273 29.700 -0.069 0.000 0.751 81 E HN 0.646 nan 8.360 nan 0.000 0.491 82 E N -0.170 120.003 120.200 -0.046 0.000 2.482 82 E HA -0.019 4.332 4.350 0.000 0.000 0.196 82 E C 0.955 177.465 176.600 -0.151 0.000 1.047 82 E CA 0.471 56.848 56.400 -0.039 0.000 0.869 82 E CB 0.192 29.967 29.700 0.125 0.000 0.836 82 E HN 0.403 nan 8.360 nan 0.000 0.520 83 C N 0.527 119.749 119.300 -0.131 0.000 3.038 83 C HA 0.292 4.752 4.460 0.000 0.000 0.279 83 C C 0.891 175.753 174.990 -0.213 0.000 1.276 83 C CA -0.558 58.434 59.018 -0.042 0.000 1.697 83 C CB -0.531 27.310 27.740 0.169 0.000 2.032 83 C HN 0.214 nan 8.230 nan 0.000 0.636 84 L N 1.260 122.196 121.223 -0.479 0.000 2.292 84 L HA 0.500 4.840 4.340 0.000 0.000 0.284 84 L C -0.732 175.696 176.870 -0.737 0.000 1.065 84 L CA 0.148 54.645 54.840 -0.571 0.000 0.806 84 L CB 0.713 42.489 42.059 -0.471 0.000 1.175 84 L HN 0.140 nan 8.230 nan 0.000 0.431 85 F N 2.801 122.682 119.950 -0.115 0.000 2.563 85 F HA 0.464 4.992 4.527 0.000 0.000 0.316 85 F C -0.221 175.588 175.800 0.014 0.000 1.076 85 F CA -0.729 57.272 58.000 0.001 0.000 0.921 85 F CB 1.673 40.739 39.000 0.111 0.000 1.209 85 F HN 0.131 nan 8.300 nan 0.000 0.462 86 L N 2.363 123.699 121.223 0.188 0.000 2.295 86 L HA 0.311 4.651 4.340 0.000 0.000 0.288 86 L C 0.038 176.961 176.870 0.087 0.000 1.079 86 L CA -0.217 54.686 54.840 0.105 0.000 0.830 86 L CB 0.725 42.821 42.059 0.061 0.000 1.200 86 L HN 0.647 nan 8.230 nan 0.000 0.438 87 E N 5.134 125.362 120.200 0.047 0.000 2.194 87 E HA 0.314 4.664 4.350 0.000 0.000 0.284 87 E C -0.807 175.711 176.600 -0.136 0.000 1.035 87 E CA -0.682 55.635 56.400 -0.139 0.000 0.836 87 E CB 0.737 30.466 29.700 0.048 0.000 1.070 87 E HN 0.424 nan 8.360 nan 0.000 0.401 88 R N 3.281 123.679 120.500 -0.170 0.000 2.771 88 R HA 0.354 4.694 4.340 0.000 0.000 0.274 88 R C -0.836 175.440 176.300 -0.040 0.000 0.987 88 R CA -1.151 54.906 56.100 -0.073 0.000 0.908 88 R CB 1.162 31.484 30.300 0.037 0.000 1.213 88 R HN 0.555 nan 8.270 nan 0.000 0.468 89 L N 1.434 122.647 121.223 -0.017 0.000 2.426 89 L HA 0.269 4.609 4.340 0.000 0.000 0.271 89 L C -0.212 176.715 176.870 0.096 0.000 1.169 89 L CA 0.483 55.338 54.840 0.025 0.000 0.836 89 L CB 0.485 42.550 42.059 0.009 0.000 1.112 89 L HN 0.566 nan 8.230 nan 0.000 0.465 90 E N 2.511 122.798 120.200 0.146 0.000 2.314 90 E HA 0.324 4.674 4.350 0.000 0.000 0.272 90 E C -0.744 175.992 176.600 0.226 0.000 0.884 90 E CA -0.301 56.216 56.400 0.195 0.000 0.753 90 E CB 1.176 31.011 29.700 0.225 0.000 1.213 90 E HN 0.596 nan 8.360 nan 0.000 0.432 91 E N 2.597 122.907 120.200 0.183 0.000 2.539 91 E HA -0.337 4.013 4.350 0.000 0.000 0.253 91 E C -0.668 176.019 176.600 0.145 0.000 1.145 91 E CA 0.796 57.300 56.400 0.173 0.000 0.738 91 E CB -1.604 28.245 29.700 0.248 0.000 1.308 91 E HN 0.797 nan 8.360 nan 0.000 0.409 92 N N -2.081 116.687 118.700 0.113 0.000 2.714 92 N HA -0.278 4.462 4.740 0.000 0.000 0.250 92 N C 0.285 175.864 175.510 0.114 0.000 1.117 92 N CA 1.598 54.697 53.050 0.082 0.000 0.719 92 N CB -0.818 37.699 38.487 0.050 0.000 1.081 92 N HN 0.671 nan 8.380 nan 0.000 0.557 93 H N -2.990 116.051 119.070 -0.048 0.000 1.943 93 H HA 0.211 4.768 4.556 0.000 0.000 0.139 93 H C -0.441 174.766 175.328 -0.201 0.000 0.981 93 H CA 0.148 56.086 56.048 -0.183 0.000 0.749 93 H CB 0.161 29.706 29.762 -0.361 0.000 0.643 93 H HN 0.133 nan 8.280 nan 0.000 0.334 94 Y N 1.219 121.530 120.300 0.019 0.000 2.334 94 Y HA 0.388 4.939 4.550 0.000 0.000 0.325 94 Y C 0.261 176.160 175.900 -0.001 0.000 1.308 94 Y CA -0.450 57.628 58.100 -0.036 0.000 1.389 94 Y CB 0.448 38.945 38.460 0.061 0.000 1.328 94 Y HN 0.216 nan 8.280 nan 0.000 0.532 95 N N -0.169 118.674 118.700 0.238 0.000 2.405 95 N HA 0.417 5.157 4.740 0.000 0.000 0.299 95 N C -0.808 174.756 175.510 0.090 0.000 1.075 95 N CA -0.621 52.474 53.050 0.076 0.000 0.884 95 N CB 1.499 40.016 38.487 0.050 0.000 1.194 95 N HN 0.637 nan 8.380 nan 0.000 0.491 96 T N -1.595 112.910 114.554 -0.082 0.000 2.924 96 T HA 0.641 4.991 4.350 0.000 0.000 0.291 96 T C -1.147 173.345 174.700 -0.347 0.000 1.045 96 T CA -0.597 61.535 62.100 0.053 0.000 1.015 96 T CB 0.937 69.969 68.868 0.275 0.000 1.103 96 T HN 0.286 nan 8.240 nan 0.000 0.496 97 Y N 0.318 120.770 120.300 0.253 0.000 2.349 97 Y HA 0.550 5.100 4.550 0.000 0.000 0.324 97 Y C -0.213 175.808 175.900 0.202 0.000 1.005 97 Y CA -1.105 57.076 58.100 0.136 0.000 1.240 97 Y CB 1.240 39.607 38.460 -0.154 0.000 1.117 97 Y HN 0.590 nan 8.280 nan 0.000 0.463 98 I N 2.140 122.828 120.570 0.197 0.000 2.392 98 I HA 0.215 4.385 4.170 0.000 0.000 0.295 98 I C 0.438 176.682 176.117 0.212 0.000 0.985 98 I CA -0.764 60.520 61.300 -0.026 0.000 1.221 98 I CB 1.630 39.433 38.000 -0.329 0.000 1.366 98 I HN 0.527 nan 8.210 nan 0.000 0.467 99 S N 5.824 121.655 115.700 0.218 0.000 2.546 99 S HA -0.039 4.431 4.470 0.000 0.000 0.290 99 S C 1.203 175.725 174.600 -0.130 0.000 1.262 99 S CA -0.004 58.203 58.200 0.012 0.000 1.083 99 S CB 0.337 63.676 63.200 0.231 0.000 0.859 99 S HN 0.748 nan 8.310 nan 0.000 0.495 100 K N 4.594 124.832 120.400 -0.269 0.000 2.026 100 K HA -0.137 4.183 4.320 0.000 0.000 0.208 100 K C 2.111 178.565 176.600 -0.244 0.000 1.048 100 K CA 1.592 57.751 56.287 -0.213 0.000 0.929 100 K CB -0.253 32.111 32.500 -0.227 0.000 0.713 100 K HN 0.736 nan 8.250 nan 0.000 0.439 101 K N -0.344 119.864 120.400 -0.321 0.000 2.103 101 K HA -0.166 4.154 4.320 0.000 0.000 0.207 101 K C 0.744 176.943 176.600 -0.667 0.000 1.048 101 K CA 1.433 57.442 56.287 -0.463 0.000 0.930 101 K CB 0.016 32.208 32.500 -0.514 0.000 0.716 101 K HN 0.354 nan 8.250 nan 0.000 0.444 102 H N -0.963 117.996 119.070 -0.185 0.000 2.469 102 H HA 0.252 4.808 4.556 0.000 0.000 0.286 102 H C 1.042 176.180 175.328 -0.316 0.000 1.106 102 H CA 0.379 56.225 56.048 -0.337 0.000 1.055 102 H CB 0.809 30.304 29.762 -0.445 0.000 1.618 102 H HN 0.277 nan 8.280 nan 0.000 0.559 103 A N 1.521 124.234 122.820 -0.178 0.000 1.940 103 A HA -0.191 4.130 4.320 0.000 0.000 0.219 103 A C 2.296 179.796 177.584 -0.140 0.000 1.176 103 A CA 1.655 53.605 52.037 -0.146 0.000 0.631 103 A CB -0.073 18.860 19.000 -0.112 0.000 0.814 103 A HN 0.447 nan 8.150 nan 0.000 0.446 104 E N 0.736 120.846 120.200 -0.149 0.000 2.409 104 E HA -0.165 4.185 4.350 0.000 0.000 0.198 104 E C 1.110 177.628 176.600 -0.136 0.000 1.024 104 E CA 1.279 57.611 56.400 -0.113 0.000 0.861 104 E CB -0.302 29.333 29.700 -0.107 0.000 0.788 104 E HN 0.674 nan 8.360 nan 0.000 0.521 105 K N 0.369 120.612 120.400 -0.261 0.000 2.374 105 K HA 0.076 4.396 4.320 0.000 0.000 0.196 105 K C -0.202 176.324 176.600 -0.122 0.000 1.023 105 K CA 0.106 56.185 56.287 -0.346 0.000 1.103 105 K CB 0.060 31.923 32.500 -1.062 0.000 0.848 105 K HN -0.041 nan 8.250 nan 0.000 0.528 106 N N 0.701 119.349 118.700 -0.087 0.000 2.714 106 N HA -0.164 4.576 4.740 0.000 0.000 0.253 106 N C -1.597 173.994 175.510 0.136 0.000 1.024 106 N CA 0.780 53.796 53.050 -0.058 0.000 0.726 106 N CB -1.211 37.369 38.487 0.154 0.000 0.908 106 N HN 0.247 nan 8.380 nan 0.000 0.542 107 W N 0.611 121.824 121.300 -0.144 0.000 2.331 107 W HA 0.507 5.167 4.660 0.000 0.000 0.306 107 W C 0.346 176.810 176.519 -0.093 0.000 1.162 107 W CA -0.585 56.756 57.345 -0.007 0.000 1.232 107 W CB -0.177 29.311 29.460 0.047 0.000 1.235 107 W HN -0.010 nan 8.180 nan 0.000 0.479 108 F N 1.339 121.432 119.950 0.239 0.000 2.523 108 F HA 0.476 5.003 4.527 0.000 0.000 0.329 108 F C 0.389 176.282 175.800 0.155 0.000 1.061 108 F CA -1.386 56.720 58.000 0.176 0.000 0.967 108 F CB 0.670 39.713 39.000 0.071 0.000 1.218 108 F HN -0.265 nan 8.300 nan 0.000 0.480 109 V N 1.723 121.849 119.914 0.353 0.000 2.572 109 V HA 0.587 4.707 4.120 0.000 0.000 0.291 109 V C 0.413 176.705 176.094 0.329 0.000 1.039 109 V CA 0.150 62.552 62.300 0.169 0.000 1.055 109 V CB 0.394 32.132 31.823 -0.141 0.000 0.969 109 V HN 0.905 nan 8.190 nan 0.000 0.482 110 G N 4.352 113.296 108.800 0.240 0.000 2.673 110 G HA2 0.657 4.617 3.960 0.000 0.000 0.292 110 G HA3 0.657 4.617 3.960 0.000 0.000 0.292 110 G C -1.784 173.167 174.900 0.086 0.000 1.450 110 G CA -0.745 44.474 45.100 0.199 0.000 0.837 110 G HN 0.570 nan 8.290 nan 0.000 0.505 111 L N 0.945 122.150 121.223 -0.030 0.000 2.386 111 L HA 0.496 4.836 4.340 0.000 0.000 0.271 111 L C 0.276 177.053 176.870 -0.156 0.000 0.993 111 L CA -0.988 53.796 54.840 -0.093 0.000 0.819 111 L CB 2.447 44.448 42.059 -0.097 0.000 1.294 111 L HN 0.423 nan 8.230 nan 0.000 0.414 112 K N 1.441 121.752 120.400 -0.148 0.000 2.120 112 K HA 0.193 4.513 4.320 0.000 0.000 0.245 112 K C 0.622 177.148 176.600 -0.123 0.000 1.024 112 K CA -0.471 55.735 56.287 -0.134 0.000 0.906 112 K CB 1.010 33.442 32.500 -0.113 0.000 1.051 112 K HN 0.425 nan 8.250 nan 0.000 0.491 113 K N 1.031 121.386 120.400 -0.075 0.000 2.211 113 K HA -0.172 4.149 4.320 0.000 0.000 0.204 113 K C 1.325 177.971 176.600 0.076 0.000 1.047 113 K CA 1.633 57.919 56.287 -0.002 0.000 0.935 113 K CB -0.165 32.320 32.500 -0.026 0.000 0.728 113 K HN 0.518 nan 8.250 nan 0.000 0.452 114 N N -0.235 118.446 118.700 -0.033 0.000 2.461 114 N HA -0.011 4.729 4.740 0.000 0.000 0.188 114 N C 0.995 176.373 175.510 -0.220 0.000 1.134 114 N CA 1.004 54.027 53.050 -0.044 0.000 0.878 114 N CB 0.509 38.968 38.487 -0.048 0.000 0.972 114 N HN 0.247 nan 8.380 nan 0.000 0.456 115 G N -0.511 107.951 108.800 -0.564 0.000 2.217 115 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 115 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 115 G C 0.140 174.796 174.900 -0.406 0.000 0.990 115 G CA 0.450 44.974 45.100 -0.960 0.000 0.627 115 G HN 0.899 nan 8.290 nan 0.000 0.522 116 S N -0.416 115.141 115.700 -0.240 0.000 2.603 116 S HA 0.561 5.031 4.470 0.000 0.000 0.268 116 S C 0.730 175.259 174.600 -0.119 0.000 1.317 116 S CA -0.042 58.073 58.200 -0.141 0.000 1.012 116 S CB 1.501 64.642 63.200 -0.099 0.000 0.926 116 S HN 0.862 nan 8.310 nan 0.000 0.539 117 C N 2.797 122.051 119.300 -0.077 0.000 2.601 117 C HA 0.377 4.838 4.460 0.000 0.000 0.409 117 C C 1.131 176.086 174.990 -0.058 0.000 1.293 117 C CA -0.600 58.387 59.018 -0.051 0.000 2.101 117 C CB -0.477 27.247 27.740 -0.027 0.000 2.639 117 C HN 0.814 nan 8.230 nan 0.000 0.592 118 K N 1.821 122.191 120.400 -0.050 0.000 2.154 118 K HA 0.321 4.641 4.320 0.000 0.000 0.264 118 K C 0.157 176.709 176.600 -0.080 0.000 1.008 118 K CA -0.198 56.048 56.287 -0.068 0.000 0.937 118 K CB 0.636 33.096 32.500 -0.067 0.000 1.002 118 K HN 0.614 nan 8.250 nan 0.000 0.469 119 R N 0.157 120.583 120.500 -0.122 0.000 2.404 119 R HA 0.085 4.425 4.340 0.000 0.000 0.291 119 R C 1.446 177.567 176.300 -0.299 0.000 1.025 119 R CA -0.173 55.805 56.100 -0.203 0.000 0.991 119 R CB 1.093 31.266 30.300 -0.212 0.000 1.053 119 R HN 0.919 nan 8.270 nan 0.000 0.479 120 G N 3.522 112.020 108.800 -0.505 0.000 2.556 120 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 120 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 120 G C -1.044 173.351 174.900 -0.842 0.000 1.156 120 G CA 0.677 45.322 45.100 -0.757 0.000 0.766 120 G HN 0.482 nan 8.290 nan 0.000 0.583 121 P HA 0.011 nan 4.420 nan 0.000 0.226 121 P C 1.484 178.774 177.300 -0.017 0.000 1.153 121 P CA 0.659 63.635 63.100 -0.208 0.000 0.777 121 P CB 0.235 31.861 31.700 -0.123 0.000 0.794 122 R N -0.723 119.728 120.500 -0.082 0.000 2.427 122 R HA 0.188 4.528 4.340 0.000 0.000 0.262 122 R C 0.720 177.011 176.300 -0.016 0.000 0.943 122 R CA 0.362 56.457 56.100 -0.009 0.000 1.081 122 R CB -0.793 29.477 30.300 -0.050 0.000 1.166 122 R HN 0.261 nan 8.270 nan 0.000 0.534 123 T N -0.775 113.793 114.554 0.023 0.000 2.925 123 T HA 0.629 4.979 4.350 0.000 0.000 0.285 123 T C -0.363 174.427 174.700 0.150 0.000 1.021 123 T CA -0.651 61.442 62.100 -0.012 0.000 1.042 123 T CB 1.776 70.731 68.868 0.146 0.000 1.037 123 T HN 0.482 nan 8.240 nan 0.000 0.481 124 H N -1.803 117.276 119.070 0.015 0.000 3.024 124 H HA 0.452 5.008 4.556 0.000 0.000 0.324 124 H C -1.773 173.440 175.328 -0.191 0.000 1.347 124 H CA -1.249 54.842 56.048 0.072 0.000 1.182 124 H CB -0.314 29.529 29.762 0.135 0.000 1.889 124 H HN 0.549 nan 8.280 nan 0.000 0.528 125 Y N 0.880 121.292 120.300 0.186 0.000 2.805 125 Y HA 0.264 4.815 4.550 0.000 0.000 0.337 125 Y C 1.964 177.917 175.900 0.089 0.000 1.252 125 Y CA 2.521 60.640 58.100 0.031 0.000 1.515 125 Y CB 0.370 38.943 38.460 0.190 0.000 1.305 125 Y HN 1.178 nan 8.280 nan 0.000 0.600 126 G N 1.397 110.297 108.800 0.167 0.000 2.213 126 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 126 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 126 G C 0.155 175.050 174.900 -0.008 0.000 0.991 126 G CA -0.120 45.042 45.100 0.104 0.000 0.629 126 G HN 0.554 nan 8.290 nan 0.000 0.517 127 Q N -0.064 119.643 119.800 -0.155 0.000 2.312 127 Q HA 0.496 4.836 4.340 0.000 0.000 0.236 127 Q C 1.001 176.851 176.000 -0.251 0.000 0.965 127 Q CA -0.520 55.136 55.803 -0.246 0.000 0.894 127 Q CB 0.740 29.218 28.738 -0.432 0.000 1.225 127 Q HN 0.063 nan 8.270 nan 0.000 0.478 128 K N 0.559 120.815 120.400 -0.240 0.000 2.262 128 K HA 0.026 4.346 4.320 0.000 0.000 0.200 128 K C 1.664 178.051 176.600 -0.355 0.000 1.049 128 K CA 0.757 56.871 56.287 -0.288 0.000 0.979 128 K CB -0.059 32.300 32.500 -0.234 0.000 0.773 128 K HN 0.653 nan 8.250 nan 0.000 0.474 129 A N 2.080 124.714 122.820 -0.310 0.000 2.024 129 A HA -0.118 4.203 4.320 0.000 0.000 0.220 129 A C 2.001 179.385 177.584 -0.334 0.000 1.164 129 A CA 1.217 53.069 52.037 -0.307 0.000 0.643 129 A CB -0.714 18.148 19.000 -0.229 0.000 0.806 129 A HN 0.450 nan 8.150 nan 0.000 0.451 130 I N -3.280 117.098 120.570 -0.321 0.000 3.793 130 I HA 0.295 4.465 4.170 0.000 0.000 0.315 130 I C -0.267 175.768 176.117 -0.137 0.000 1.275 130 I CA -0.139 61.051 61.300 -0.183 0.000 1.214 130 I CB -0.075 37.673 38.000 -0.419 0.000 1.018 130 I HN -0.008 nan 8.210 nan 0.000 0.439 131 L N 2.178 123.154 121.223 -0.411 0.000 2.260 131 L HA 0.456 4.796 4.340 0.000 0.000 0.289 131 L C -0.918 175.646 176.870 -0.511 0.000 1.057 131 L CA -0.190 54.398 54.840 -0.420 0.000 0.811 131 L CB 0.486 42.050 42.059 -0.826 0.000 1.184 131 L HN 0.025 nan 8.230 nan 0.000 0.429 132 F N 3.474 123.461 119.950 0.062 0.000 2.556 132 F HA 0.617 5.144 4.527 0.000 0.000 0.327 132 F C -0.294 175.697 175.800 0.318 0.000 1.059 132 F CA -0.828 57.279 58.000 0.178 0.000 0.953 132 F CB 1.952 41.102 39.000 0.250 0.000 1.227 132 F HN 0.160 nan 8.300 nan 0.000 0.478 133 L N 4.473 126.014 121.223 0.529 0.000 2.409 133 L HA 0.567 4.908 4.340 0.000 0.000 0.272 133 L C -2.590 174.487 176.870 0.345 0.000 0.980 133 L CA -2.427 52.636 54.840 0.371 0.000 0.826 133 L CB 2.083 44.353 42.059 0.353 0.000 1.268 133 L HN 0.202 nan 8.230 nan 0.000 0.407 134 P HA 0.261 nan 4.420 nan 0.000 0.287 134 P C -1.132 176.259 177.300 0.152 0.000 1.307 134 P CA -0.125 63.100 63.100 0.208 0.000 0.777 134 P CB 0.728 32.532 31.700 0.174 0.000 0.883 135 L N 6.011 127.335 121.223 0.168 0.000 2.330 135 L HA 0.545 4.886 4.340 0.000 0.000 0.271 135 L C -1.914 174.994 176.870 0.064 0.000 1.013 135 L CA -2.803 52.100 54.840 0.105 0.000 0.816 135 L CB 2.116 44.252 42.059 0.128 0.000 1.287 135 L HN 0.178 nan 8.230 nan 0.000 0.435 136 P HA 0.081 nan 4.420 nan 0.000 0.272 136 P C -0.385 176.904 177.300 -0.018 0.000 1.223 136 P CA -0.214 62.891 63.100 0.008 0.000 0.784 136 P CB 1.114 32.813 31.700 -0.001 0.000 0.923 137 V N 0.000 119.898 119.914 -0.027 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.266 62.300 -0.058 0.000 1.235 137 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556