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 3bav_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIAPNGT 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 0.041 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.177 121.888 118.700 0.019 0.000 2.442 2 N HA 0.424 5.164 4.740 0.000 0.000 0.265 2 N C -0.515 174.920 175.510 -0.126 0.000 1.138 2 N CA 0.201 53.234 53.050 -0.028 0.000 0.956 2 N CB 1.466 39.965 38.487 0.021 0.000 1.067 2 N HN 0.307 nan 8.380 nan 0.000 0.474 3 L N 3.753 124.870 121.223 -0.176 0.000 2.331 3 L HA 0.532 4.872 4.340 0.000 0.000 0.275 3 L C -1.922 174.886 176.870 -0.103 0.000 1.022 3 L CA -1.896 52.825 54.840 -0.198 0.000 0.812 3 L CB 1.495 43.386 42.059 -0.281 0.000 1.257 3 L HN 0.249 nan 8.230 nan 0.000 0.435 4 P HA 0.284 nan 4.420 nan 0.000 0.276 4 P C -2.589 174.671 177.300 -0.067 0.000 1.244 4 P CA -1.224 61.842 63.100 -0.057 0.000 0.801 4 P CB -0.150 31.528 31.700 -0.037 0.000 1.006 5 P HA 0.435 nan 4.420 nan 0.000 0.276 5 P C 0.113 177.363 177.300 -0.083 0.000 1.261 5 P CA 0.260 63.321 63.100 -0.064 0.000 0.800 5 P CB 0.417 32.091 31.700 -0.044 0.000 1.066 6 G N 0.526 109.267 108.800 -0.099 0.000 2.592 6 G HA2 0.077 4.037 3.960 0.000 0.000 0.684 6 G HA3 0.077 4.037 3.960 0.000 0.000 0.684 6 G C -1.055 173.703 174.900 -0.237 0.000 1.291 6 G CA -0.201 44.826 45.100 -0.122 0.000 0.891 6 G HN 1.044 nan 8.290 nan 0.000 0.544 7 N N -3.112 115.425 118.700 -0.271 0.000 3.418 7 N HA 0.685 5.425 4.740 0.000 0.000 0.316 7 N C -0.287 174.963 175.510 -0.435 0.000 1.601 7 N CA -0.797 51.961 53.050 -0.487 0.000 0.805 7 N CB 0.564 38.904 38.487 -0.245 0.000 1.873 7 N HN 0.521 nan 8.380 nan 0.000 0.615 8 Y N -0.826 119.500 120.300 0.043 0.000 2.636 8 Y HA 0.480 5.031 4.550 0.000 0.000 0.260 8 Y C 1.158 177.081 175.900 0.038 0.000 1.177 8 Y CA -0.750 57.379 58.100 0.048 0.000 1.209 8 Y CB 0.048 38.546 38.460 0.063 0.000 1.166 8 Y HN 0.430 nan 8.280 nan 0.000 0.531 9 K N 1.060 121.522 120.400 0.105 0.000 2.074 9 K HA -0.117 4.203 4.320 0.000 0.000 0.209 9 K C 0.407 177.050 176.600 0.071 0.000 1.048 9 K CA 1.419 57.751 56.287 0.075 0.000 0.926 9 K CB 0.076 32.596 32.500 0.034 0.000 0.713 9 K HN 0.240 nan 8.250 nan 0.000 0.444 10 K N 0.171 120.610 120.400 0.066 0.000 2.350 10 K HA 0.330 4.650 4.320 0.000 0.000 0.241 10 K C -2.655 173.982 176.600 0.061 0.000 0.994 10 K CA -2.252 54.066 56.287 0.051 0.000 0.839 10 K CB 1.591 34.109 32.500 0.030 0.000 1.244 10 K HN -0.148 nan 8.250 nan 0.000 0.443 11 P HA 0.199 nan 4.420 nan 0.000 0.274 11 P C -1.101 176.219 177.300 0.034 0.000 1.246 11 P CA -0.220 62.899 63.100 0.031 0.000 0.795 11 P CB 0.929 32.631 31.700 0.003 0.000 1.006 12 K N -0.118 120.304 120.400 0.036 0.000 2.533 12 K HA 0.560 4.880 4.320 0.000 0.000 0.284 12 K C -0.894 175.737 176.600 0.051 0.000 1.025 12 K CA -0.856 55.461 56.287 0.050 0.000 0.900 12 K CB 1.522 34.074 32.500 0.086 0.000 1.519 12 K HN 0.323 nan 8.250 nan 0.000 0.432 13 L N 2.122 123.400 121.223 0.091 0.000 2.325 13 L HA 0.498 4.838 4.340 0.000 0.000 0.278 13 L C -0.635 176.400 176.870 0.276 0.000 1.023 13 L CA -0.900 54.034 54.840 0.157 0.000 0.811 13 L CB 1.014 43.155 42.059 0.136 0.000 1.249 13 L HN 0.334 nan 8.230 nan 0.000 0.431 14 L N 3.501 124.898 121.223 0.290 0.000 2.272 14 L HA 0.299 4.639 4.340 0.000 0.000 0.284 14 L C -0.831 176.364 176.870 0.541 0.000 1.045 14 L CA -0.473 54.562 54.840 0.326 0.000 0.842 14 L CB 0.534 42.595 42.059 0.003 0.000 1.224 14 L HN 0.471 nan 8.230 nan 0.000 0.430 15 Y N 3.738 124.271 120.300 0.388 0.000 2.365 15 Y HA 0.178 4.729 4.550 0.000 0.000 0.340 15 Y C 0.077 176.011 175.900 0.057 0.000 1.016 15 Y CA -0.423 57.757 58.100 0.134 0.000 1.196 15 Y CB 1.060 39.555 38.460 0.059 0.000 1.167 15 Y HN 0.558 nan 8.280 nan 0.000 0.509 16 C N 7.100 126.016 119.300 -0.639 0.000 2.281 16 C HA 0.242 4.702 4.460 0.000 0.000 0.336 16 C C 1.543 175.918 174.990 -1.024 0.000 1.217 16 C CA 0.200 58.658 59.018 -0.933 0.000 1.730 16 C CB -1.396 25.858 27.740 -0.811 0.000 2.338 16 C HN 1.057 nan 8.230 nan 0.000 0.521 17 S N 4.285 119.541 115.700 -0.740 0.000 2.469 17 S HA -0.178 4.292 4.470 0.000 0.000 0.238 17 S C 1.658 176.014 174.600 -0.407 0.000 0.998 17 S CA 1.557 59.475 58.200 -0.471 0.000 0.957 17 S CB -0.451 62.608 63.200 -0.237 0.000 0.764 17 S HN 0.889 nan 8.310 nan 0.000 0.514 18 N N 2.791 121.220 118.700 -0.453 0.000 2.025 18 N HA -0.035 4.705 4.740 0.000 0.000 0.194 18 N C 1.487 176.861 175.510 -0.227 0.000 1.044 18 N CA 2.012 54.877 53.050 -0.309 0.000 0.851 18 N CB -0.890 37.413 38.487 -0.307 0.000 1.036 18 N HN 0.520 nan 8.380 nan 0.000 0.422 19 G N -2.959 105.706 108.800 -0.225 0.000 3.441 19 G HA2 0.383 4.343 3.960 0.000 0.000 0.263 19 G HA3 0.383 4.343 3.960 0.000 0.000 0.263 19 G C 0.565 175.211 174.900 -0.424 0.000 1.014 19 G CA 0.231 45.230 45.100 -0.167 0.000 0.833 19 G HN 0.637 nan 8.290 nan 0.000 0.514 20 G N 0.146 108.603 108.800 -0.572 0.000 2.147 20 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 20 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 20 G C 0.028 174.450 174.900 -0.796 0.000 1.005 20 G CA 0.290 44.965 45.100 -0.708 0.000 0.713 20 G HN 0.720 nan 8.290 nan 0.000 0.515 21 H N -1.138 117.587 119.070 -0.575 0.000 2.481 21 H HA 0.629 5.186 4.556 0.000 0.000 0.339 21 H C 0.059 175.133 175.328 -0.424 0.000 1.131 21 H CA -0.303 55.518 56.048 -0.378 0.000 1.301 21 H CB 0.647 30.305 29.762 -0.173 0.000 1.476 21 H HN 0.136 nan 8.280 nan 0.000 0.529 22 F N 1.660 121.733 119.950 0.206 0.000 2.404 22 F HA 0.148 4.676 4.527 0.000 0.000 0.345 22 F C 0.085 175.984 175.800 0.164 0.000 1.110 22 F CA -0.928 57.195 58.000 0.204 0.000 1.130 22 F CB 0.598 39.706 39.000 0.179 0.000 1.129 22 F HN 0.304 nan 8.300 nan 0.000 0.500 23 L N 4.645 126.054 121.223 0.311 0.000 2.499 23 L HA 0.205 4.545 4.340 0.000 0.000 0.273 23 L C 0.001 176.944 176.870 0.121 0.000 1.195 23 L CA 0.440 55.375 54.840 0.158 0.000 0.882 23 L CB 0.050 42.117 42.059 0.013 0.000 1.133 23 L HN 0.712 nan 8.230 nan 0.000 0.483 24 R N 5.396 125.946 120.500 0.083 0.000 2.621 24 R HA 0.634 4.974 4.340 0.000 0.000 0.292 24 R C -1.508 174.809 176.300 0.027 0.000 0.969 24 R CA -0.634 55.513 56.100 0.078 0.000 0.887 24 R CB 1.074 31.438 30.300 0.107 0.000 1.180 24 R HN 0.738 nan 8.270 nan 0.000 0.450 25 I N 4.246 124.829 120.570 0.021 0.000 2.420 25 I HA 0.366 4.536 4.170 0.000 0.000 0.282 25 I C 0.234 176.310 176.117 -0.068 0.000 1.019 25 I CA -0.761 60.526 61.300 -0.021 0.000 1.130 25 I CB 1.721 39.700 38.000 -0.035 0.000 1.262 25 I HN 0.711 nan 8.210 nan 0.000 0.454 26 A N 7.774 130.520 122.820 -0.123 0.000 2.346 26 A HA 0.440 4.760 4.320 0.000 0.000 0.252 26 A C -1.680 175.741 177.584 -0.272 0.000 1.089 26 A CA -1.070 50.793 52.037 -0.290 0.000 0.797 26 A CB -0.029 18.865 19.000 -0.176 0.000 1.047 26 A HN 0.513 nan 8.150 nan 0.000 0.494 27 P HA -0.173 nan 4.420 nan 0.000 0.216 27 P C 0.863 178.113 177.300 -0.085 0.000 1.150 27 P CA 1.746 64.737 63.100 -0.181 0.000 0.843 27 P CB -0.026 31.582 31.700 -0.153 0.000 0.787 28 N N -1.342 117.311 118.700 -0.078 0.000 2.461 28 N HA 0.032 4.772 4.740 0.000 0.000 0.188 28 N C 1.226 176.733 175.510 -0.005 0.000 1.134 28 N CA 1.059 54.090 53.050 -0.032 0.000 0.878 28 N CB -0.917 37.553 38.487 -0.029 0.000 0.972 28 N HN 0.210 nan 8.380 nan 0.000 0.456 29 G N -1.353 107.442 108.800 -0.009 0.000 2.194 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 29 G C 0.049 174.977 174.900 0.047 0.000 0.987 29 G CA 0.290 45.415 45.100 0.041 0.000 0.635 29 G HN 0.467 nan 8.290 nan 0.000 0.520 30 T N 1.075 115.635 114.554 0.009 0.000 2.930 30 T HA 0.476 4.826 4.350 0.000 0.000 0.306 30 T C 0.361 175.063 174.700 0.002 0.000 1.045 30 T CA 0.287 62.394 62.100 0.012 0.000 1.134 30 T CB 2.180 71.043 68.868 -0.009 0.000 0.961 30 T HN 0.498 nan 8.240 nan 0.000 0.545 31 V N 4.799 124.721 119.914 0.014 0.000 2.555 31 V HA 0.638 4.758 4.120 0.000 0.000 0.302 31 V C -0.187 175.902 176.094 -0.007 0.000 1.038 31 V CA -0.640 61.661 62.300 0.000 0.000 0.887 31 V CB 1.807 33.631 31.823 0.001 0.000 0.991 31 V HN 1.118 nan 8.190 nan 0.000 0.434 32 D N 2.849 123.244 120.400 -0.007 0.000 3.145 32 D HA 0.496 5.136 4.640 0.000 0.000 0.345 32 D C -0.384 175.913 176.300 -0.005 0.000 1.391 32 D CA -0.117 53.869 54.000 -0.024 0.000 0.930 32 D CB 1.481 42.261 40.800 -0.033 0.000 1.451 32 D HN 0.754 nan 8.370 nan 0.000 0.555 33 G N -1.502 107.271 108.800 -0.044 0.000 2.563 33 G HA2 0.558 4.518 3.960 0.000 0.000 0.302 33 G HA3 0.558 4.518 3.960 0.000 0.000 0.302 33 G C -1.380 173.584 174.900 0.106 0.000 1.301 33 G CA -0.410 44.707 45.100 0.029 0.000 0.965 33 G HN 0.544 nan 8.290 nan 0.000 0.480 34 T N -0.689 114.035 114.554 0.282 0.000 2.909 34 T HA 0.438 4.788 4.350 0.000 0.000 0.299 34 T C 0.673 175.614 174.700 0.401 0.000 1.073 34 T CA -0.682 61.618 62.100 0.334 0.000 0.999 34 T CB 1.635 70.645 68.868 0.236 0.000 1.098 34 T HN 0.401 nan 8.240 nan 0.000 0.477 35 R N 1.196 121.871 120.500 0.292 0.000 2.300 35 R HA 0.128 4.468 4.340 0.000 0.000 0.199 35 R C -0.200 176.304 176.300 0.340 0.000 0.920 35 R CA -0.125 56.108 56.100 0.221 0.000 1.046 35 R CB 0.153 30.462 30.300 0.015 0.000 0.984 35 R HN 0.515 nan 8.270 nan 0.000 0.493 36 D N 1.369 121.927 120.400 0.263 0.000 2.374 36 D HA 0.025 4.665 4.640 0.000 0.000 0.240 36 D C 0.812 177.162 176.300 0.083 0.000 1.229 36 D CA 0.056 54.151 54.000 0.158 0.000 0.895 36 D CB 0.580 41.442 40.800 0.104 0.000 1.046 36 D HN -0.089 nan 8.370 nan 0.000 0.498 37 R N 1.735 122.240 120.500 0.008 0.000 2.293 37 R HA -0.090 4.250 4.340 0.000 0.000 0.219 37 R C 1.673 177.869 176.300 -0.174 0.000 1.091 37 R CA 1.063 57.018 56.100 -0.241 0.000 1.004 37 R CB 0.005 30.179 30.300 -0.210 0.000 0.865 37 R HN 0.467 nan 8.270 nan 0.000 0.469 38 S N -0.187 115.466 115.700 -0.079 0.000 2.528 38 S HA -0.046 4.424 4.470 0.000 0.000 0.219 38 S C 0.648 175.205 174.600 -0.071 0.000 0.985 38 S CA -0.296 57.862 58.200 -0.070 0.000 0.914 38 S CB 0.082 63.259 63.200 -0.037 0.000 0.776 38 S HN 0.110 nan 8.310 nan 0.000 0.526 39 D N 1.742 122.111 120.400 -0.052 0.000 2.525 39 D HA -0.022 4.618 4.640 0.000 0.000 0.235 39 D C 0.397 176.632 176.300 -0.108 0.000 1.137 39 D CA 0.338 54.317 54.000 -0.035 0.000 0.868 39 D CB 0.697 41.520 40.800 0.037 0.000 1.180 39 D HN 0.239 nan 8.370 nan 0.000 0.465 40 Q N 2.180 121.854 119.800 -0.210 0.000 2.403 40 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 40 Q C 0.141 175.859 176.000 -0.470 0.000 0.932 40 Q CA 0.464 56.055 55.803 -0.352 0.000 0.945 40 Q CB 0.078 28.565 28.738 -0.418 0.000 1.045 40 Q HN 0.562 nan 8.270 nan 0.000 0.511 41 H N -0.650 118.408 119.070 -0.020 0.000 2.475 41 H HA 0.209 4.765 4.556 0.000 0.000 0.276 41 H C 1.370 176.690 175.328 -0.013 0.000 1.126 41 H CA -0.069 55.967 56.048 -0.019 0.000 1.023 41 H CB 0.277 30.034 29.762 -0.009 0.000 1.669 41 H HN 0.165 nan 8.280 nan 0.000 0.573 42 I N -2.702 117.891 120.570 0.039 0.000 4.139 42 I HA 0.225 4.395 4.170 0.000 0.000 0.335 42 I C -0.279 175.835 176.117 -0.005 0.000 1.327 42 I CA -0.361 60.962 61.300 0.039 0.000 1.112 42 I CB 0.374 38.395 38.000 0.035 0.000 1.058 42 I HN -0.121 nan 8.210 nan 0.000 0.396 43 Q N 3.123 122.900 119.800 -0.038 0.000 2.281 43 Q HA 0.557 4.897 4.340 0.000 0.000 0.267 43 Q C -0.929 175.049 176.000 -0.037 0.000 1.053 43 Q CA 0.748 56.525 55.803 -0.044 0.000 0.905 43 Q CB 1.180 29.882 28.738 -0.061 0.000 1.195 43 Q HN 0.448 nan 8.270 nan 0.000 0.398 44 L N 2.069 123.273 121.223 -0.030 0.000 2.362 44 L HA 0.503 4.843 4.340 0.000 0.000 0.271 44 L C -0.421 176.431 176.870 -0.030 0.000 1.002 44 L CA -1.225 53.587 54.840 -0.048 0.000 0.818 44 L CB 1.977 43.996 42.059 -0.066 0.000 1.298 44 L HN 0.420 nan 8.230 nan 0.000 0.420 45 Q N 2.651 122.424 119.800 -0.044 0.000 2.368 45 Q HA 0.535 4.875 4.340 0.000 0.000 0.263 45 Q C -1.409 174.587 176.000 -0.006 0.000 1.009 45 Q CA -0.349 55.447 55.803 -0.011 0.000 0.818 45 Q CB 1.462 30.187 28.738 -0.022 0.000 1.239 45 Q HN 0.427 nan 8.270 nan 0.000 0.464 46 L N 2.341 123.577 121.223 0.022 0.000 2.399 46 L HA 0.722 5.062 4.340 0.000 0.000 0.266 46 L C -0.185 176.587 176.870 -0.165 0.000 1.114 46 L CA 0.207 55.008 54.840 -0.064 0.000 0.804 46 L CB 1.692 43.731 42.059 -0.033 0.000 1.146 46 L HN 0.874 nan 8.230 nan 0.000 0.451 47 S N 0.498 116.029 115.700 -0.282 0.000 2.537 47 S HA 0.906 5.376 4.470 0.000 0.000 0.270 47 S C -0.892 173.525 174.600 -0.305 0.000 1.142 47 S CA -0.735 57.327 58.200 -0.230 0.000 0.870 47 S CB 1.476 64.712 63.200 0.059 0.000 1.112 47 S HN 0.792 nan 8.310 nan 0.000 0.466 48 A N 0.877 123.574 122.820 -0.206 0.000 2.304 48 A HA 0.790 5.110 4.320 0.000 0.000 0.301 48 A C 0.572 178.180 177.584 0.040 0.000 1.132 48 A CA -0.275 51.715 52.037 -0.077 0.000 0.819 48 A CB 0.961 20.038 19.000 0.128 0.000 1.094 48 A HN 0.970 nan 8.150 nan 0.000 0.492 49 E N 0.865 121.060 120.200 -0.008 0.000 3.271 49 E HA 0.317 4.667 4.350 0.000 0.000 0.331 49 E C 0.518 177.141 176.600 0.039 0.000 0.732 49 E CA 0.634 57.048 56.400 0.023 0.000 1.395 49 E CB 0.022 29.662 29.700 -0.100 0.000 2.445 49 E HN 0.566 nan 8.360 nan 0.000 0.544 50 S N -0.189 115.525 115.700 0.023 0.000 2.681 50 S HA 0.369 4.839 4.470 0.000 0.000 0.270 50 S C -0.506 174.155 174.600 0.102 0.000 1.209 50 S CA -0.641 57.594 58.200 0.059 0.000 0.988 50 S CB 1.220 64.447 63.200 0.044 0.000 1.006 50 S HN 0.257 nan 8.310 nan 0.000 0.558 51 V N 1.774 121.778 119.914 0.150 0.000 2.617 51 V HA 0.330 4.450 4.120 0.000 0.000 0.304 51 V C 1.463 177.701 176.094 0.241 0.000 1.040 51 V CA 1.416 63.841 62.300 0.208 0.000 1.149 51 V CB -0.227 31.761 31.823 0.275 0.000 0.914 51 V HN 1.252 nan 8.190 nan 0.000 0.487 52 G N 3.779 112.654 108.800 0.126 0.000 2.179 52 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 52 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 52 G C -0.006 174.939 174.900 0.075 0.000 0.977 52 G CA 0.263 45.382 45.100 0.030 0.000 0.641 52 G HN 0.702 nan 8.290 nan 0.000 0.533 53 E N -0.256 119.983 120.200 0.066 0.000 2.183 53 E HA 0.615 4.965 4.350 0.000 0.000 0.271 53 E C 0.103 176.659 176.600 -0.074 0.000 0.919 53 E CA -0.455 55.938 56.400 -0.011 0.000 0.781 53 E CB 2.704 32.359 29.700 -0.074 0.000 1.140 53 E HN 0.790 nan 8.360 nan 0.000 0.402 54 V N -0.265 119.598 119.914 -0.085 0.000 3.078 54 V HA 0.559 4.679 4.120 0.000 0.000 0.311 54 V C -1.418 174.570 176.094 -0.177 0.000 1.138 54 V CA -0.919 61.291 62.300 -0.150 0.000 1.007 54 V CB 1.120 32.909 31.823 -0.057 0.000 1.045 54 V HN 0.543 nan 8.190 nan 0.000 0.432 55 Y N 1.703 122.013 120.300 0.018 0.000 2.420 55 Y HA 0.773 5.323 4.550 0.000 0.000 0.334 55 Y C 0.162 176.108 175.900 0.077 0.000 1.094 55 Y CA -1.057 57.113 58.100 0.117 0.000 1.126 55 Y CB 1.984 40.529 38.460 0.140 0.000 1.217 55 Y HN 0.575 nan 8.280 nan 0.000 0.462 56 I N 3.330 124.063 120.570 0.271 0.000 2.448 56 I HA 0.310 4.480 4.170 0.000 0.000 0.281 56 I C -0.646 175.476 176.117 0.008 0.000 1.027 56 I CA -0.685 60.629 61.300 0.023 0.000 1.111 56 I CB 1.290 39.176 38.000 -0.190 0.000 1.236 56 I HN 0.418 nan 8.210 nan 0.000 0.452 57 K N 4.279 124.621 120.400 -0.097 0.000 2.221 57 K HA 0.427 4.747 4.320 0.000 0.000 0.258 57 K C -0.175 176.288 176.600 -0.228 0.000 0.944 57 K CA -0.433 55.659 56.287 -0.325 0.000 0.823 57 K CB 1.871 34.049 32.500 -0.536 0.000 1.113 57 K HN 0.506 nan 8.250 nan 0.000 0.431 58 S N 2.070 117.630 115.700 -0.234 0.000 2.488 58 S HA 0.000 4.470 4.470 0.000 0.000 0.278 58 S C 1.180 175.704 174.600 -0.127 0.000 1.259 58 S CA -0.129 57.994 58.200 -0.128 0.000 1.061 58 S CB 0.546 63.696 63.200 -0.084 0.000 0.910 58 S HN 0.737 nan 8.310 nan 0.000 0.491 59 T N 2.030 116.533 114.554 -0.086 0.000 3.023 59 T HA -0.001 4.349 4.350 0.000 0.000 0.266 59 T C 1.410 176.077 174.700 -0.055 0.000 1.093 59 T CA 0.937 62.991 62.100 -0.076 0.000 1.129 59 T CB -0.248 68.585 68.868 -0.058 0.000 0.899 59 T HN 0.618 nan 8.240 nan 0.000 0.491 60 E N 2.029 122.209 120.200 -0.032 0.000 2.076 60 E HA -0.054 4.296 4.350 0.000 0.000 0.190 60 E C 2.270 178.885 176.600 0.024 0.000 0.979 60 E CA 1.732 58.128 56.400 -0.008 0.000 0.807 60 E CB -0.381 29.315 29.700 -0.007 0.000 0.761 60 E HN 0.737 nan 8.360 nan 0.000 0.454 61 T N -4.591 109.980 114.554 0.027 0.000 2.990 61 T HA 0.328 4.678 4.350 0.000 0.000 0.250 61 T C 1.546 176.221 174.700 -0.042 0.000 1.041 61 T CA 0.591 62.697 62.100 0.010 0.000 1.010 61 T CB 0.473 69.351 68.868 0.016 0.000 1.003 61 T HN 0.283 nan 8.240 nan 0.000 0.499 62 G N 1.331 110.072 108.800 -0.099 0.000 2.179 62 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 62 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 62 G C -0.054 174.698 174.900 -0.247 0.000 0.977 62 G CA 0.256 45.256 45.100 -0.167 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.806 118.891 119.800 -0.173 0.000 2.368 63 Q HA 0.575 4.915 4.340 0.000 0.000 0.237 63 Q C -0.538 175.306 176.000 -0.261 0.000 0.987 63 Q CA -0.160 55.575 55.803 -0.114 0.000 0.896 63 Q CB 0.674 29.391 28.738 -0.035 0.000 1.241 63 Q HN 0.424 nan 8.270 nan 0.000 0.485 64 Y N 0.309 120.582 120.300 -0.045 0.000 2.409 64 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 64 Y C -0.195 175.664 175.900 -0.068 0.000 1.033 64 Y CA -0.999 57.079 58.100 -0.035 0.000 1.094 64 Y CB 1.044 39.496 38.460 -0.014 0.000 1.210 64 Y HN 0.490 nan 8.280 nan 0.000 0.456 65 L N 3.023 124.309 121.223 0.105 0.000 2.453 65 L HA 0.596 4.937 4.340 0.000 0.000 0.272 65 L C -0.294 176.658 176.870 0.137 0.000 1.182 65 L CA 0.327 55.178 54.840 0.019 0.000 0.858 65 L CB -0.056 41.943 42.059 -0.100 0.000 1.120 65 L HN 0.729 nan 8.230 nan 0.000 0.474 66 A N 6.299 129.068 122.820 -0.085 0.000 2.539 66 A HA 0.723 5.043 4.320 0.000 0.000 0.296 66 A C -1.156 176.437 177.584 0.015 0.000 1.073 66 A CA -0.675 51.268 52.037 -0.157 0.000 0.700 66 A CB 1.420 19.926 19.000 -0.824 0.000 1.296 66 A HN 0.779 nan 8.150 nan 0.000 0.405 67 M N 2.472 122.210 119.600 0.230 0.000 2.253 67 M HA 0.437 4.917 4.480 0.000 0.000 0.314 67 M C -1.027 175.522 176.300 0.414 0.000 1.019 67 M CA -0.592 54.917 55.300 0.349 0.000 0.932 67 M CB 1.248 34.091 32.600 0.405 0.000 1.606 67 M HN 0.946 nan 8.290 nan 0.000 0.430 68 D N 2.226 122.881 120.400 0.425 0.000 2.447 68 D HA 0.175 4.815 4.640 0.000 0.000 0.265 68 D C 0.972 177.422 176.300 0.251 0.000 1.250 68 D CA 0.006 54.207 54.000 0.334 0.000 1.046 68 D CB 0.286 41.169 40.800 0.140 0.000 1.095 68 D HN 0.685 nan 8.370 nan 0.000 0.555 69 T N -4.128 110.560 114.554 0.223 0.000 3.113 69 T HA -0.066 4.285 4.350 0.000 0.000 0.263 69 T C 0.680 175.490 174.700 0.184 0.000 1.143 69 T CA 0.570 62.803 62.100 0.221 0.000 1.090 69 T CB -0.244 68.754 68.868 0.217 0.000 0.922 69 T HN 0.342 nan 8.240 nan 0.000 0.521 70 D N 0.998 121.434 120.400 0.059 0.000 2.349 70 D HA 0.228 4.868 4.640 0.000 0.000 0.214 70 D C 1.579 177.654 176.300 -0.375 0.000 1.063 70 D CA 0.664 54.636 54.000 -0.046 0.000 0.847 70 D CB 0.253 41.024 40.800 -0.048 0.000 0.933 70 D HN 0.609 nan 8.370 nan 0.000 0.513 71 G N 1.097 109.611 108.800 -0.477 0.000 2.143 71 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 71 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 71 G C 0.030 174.720 174.900 -0.351 0.000 0.981 71 G CA -0.123 44.465 45.100 -0.854 0.000 0.665 71 G HN 0.210 nan 8.290 nan 0.000 0.528 72 L N 0.565 121.710 121.223 -0.129 0.000 2.307 72 L HA 0.649 4.989 4.340 0.000 0.000 0.282 72 L C 0.984 177.933 176.870 0.132 0.000 1.051 72 L CA -0.709 54.116 54.840 -0.024 0.000 0.804 72 L CB 1.449 43.495 42.059 -0.022 0.000 1.197 72 L HN 0.133 nan 8.230 nan 0.000 0.431 73 L N 3.948 125.240 121.223 0.114 0.000 2.417 73 L HA 0.361 4.701 4.340 0.000 0.000 0.268 73 L C -0.726 176.293 176.870 0.248 0.000 1.158 73 L CA -0.276 54.659 54.840 0.159 0.000 0.819 73 L CB 0.396 42.489 42.059 0.056 0.000 1.112 73 L HN 0.615 nan 8.230 nan 0.000 0.458 74 Y N -0.257 120.077 120.300 0.057 0.000 2.656 74 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 74 Y C -0.343 175.594 175.900 0.060 0.000 1.179 74 Y CA -1.534 56.591 58.100 0.042 0.000 1.050 74 Y CB 0.989 39.473 38.460 0.040 0.000 1.308 74 Y HN 0.479 nan 8.280 nan 0.000 0.456 75 G N 1.192 110.044 108.800 0.086 0.000 2.320 75 G HA2 0.441 4.401 3.960 0.000 0.000 0.300 75 G HA3 0.441 4.401 3.960 0.000 0.000 0.300 75 G C -0.976 173.964 174.900 0.067 0.000 1.126 75 G CA -0.438 44.659 45.100 -0.005 0.000 0.896 75 G HN 0.712 nan 8.290 nan 0.000 0.436 76 S N 1.253 116.933 115.700 -0.034 0.000 2.541 76 S HA 0.224 4.694 4.470 0.000 0.000 0.283 76 S C 1.204 175.899 174.600 0.158 0.000 1.196 76 S CA -0.691 57.572 58.200 0.105 0.000 1.062 76 S CB 1.336 64.542 63.200 0.011 0.000 1.009 76 S HN 0.548 nan 8.310 nan 0.000 0.502 77 Q N 1.721 121.615 119.800 0.156 0.000 2.291 77 Q HA 0.018 4.359 4.340 0.000 0.000 0.205 77 Q C 0.874 176.965 176.000 0.153 0.000 0.970 77 Q CA 0.893 56.773 55.803 0.128 0.000 0.876 77 Q CB -0.324 28.470 28.738 0.093 0.000 0.935 77 Q HN 0.872 nan 8.270 nan 0.000 0.455 78 T N -1.752 112.876 114.554 0.123 0.000 2.906 78 T HA 0.504 4.854 4.350 0.000 0.000 0.295 78 T C -2.878 171.715 174.700 -0.179 0.000 1.061 78 T CA -2.201 59.908 62.100 0.015 0.000 1.000 78 T CB 2.954 71.810 68.868 -0.020 0.000 1.103 78 T HN -0.177 nan 8.240 nan 0.000 0.486 79 P HA 0.304 nan 4.420 nan 0.000 0.273 79 P C -1.213 175.858 177.300 -0.382 0.000 1.531 79 P CA -0.322 62.214 63.100 -0.940 0.000 1.027 79 P CB 0.001 30.561 31.700 -1.899 0.000 1.387 80 N N 1.384 120.006 118.700 -0.129 0.000 3.100 80 N HA 0.140 4.880 4.740 0.000 0.000 0.344 80 N C 1.161 176.684 175.510 0.020 0.000 1.413 80 N CA -0.901 52.132 53.050 -0.029 0.000 0.752 80 N CB 0.207 38.683 38.487 -0.017 0.000 1.519 80 N HN 0.181 nan 8.380 nan 0.000 0.620 81 E N -0.784 119.409 120.200 -0.011 0.000 2.209 81 E HA -0.237 4.113 4.350 0.000 0.000 0.196 81 E C 0.453 176.994 176.600 -0.099 0.000 0.993 81 E CA 1.358 57.724 56.400 -0.058 0.000 0.819 81 E CB -0.417 29.244 29.700 -0.064 0.000 0.745 81 E HN 0.670 nan 8.360 nan 0.000 0.477 82 E N -0.225 119.951 120.200 -0.041 0.000 2.502 82 E HA -0.011 4.339 4.350 0.000 0.000 0.194 82 E C 1.020 177.533 176.600 -0.145 0.000 1.062 82 E CA 0.427 56.806 56.400 -0.036 0.000 0.867 82 E CB 0.209 29.986 29.700 0.128 0.000 0.888 82 E HN 0.396 nan 8.360 nan 0.000 0.510 83 C N 0.576 119.804 119.300 -0.120 0.000 3.038 83 C HA 0.287 4.747 4.460 0.000 0.000 0.279 83 C C 0.902 175.781 174.990 -0.184 0.000 1.276 83 C CA -0.554 58.445 59.018 -0.031 0.000 1.697 83 C CB -0.530 27.309 27.740 0.166 0.000 2.032 83 C HN 0.234 nan 8.230 nan 0.000 0.636 84 L N 1.345 122.298 121.223 -0.450 0.000 2.292 84 L HA 0.485 4.825 4.340 0.000 0.000 0.284 84 L C -0.739 175.720 176.870 -0.684 0.000 1.065 84 L CA 0.174 54.689 54.840 -0.541 0.000 0.806 84 L CB 0.694 42.479 42.059 -0.456 0.000 1.175 84 L HN 0.150 nan 8.230 nan 0.000 0.431 85 F N 2.886 122.770 119.950 -0.111 0.000 2.563 85 F HA 0.470 4.997 4.527 0.000 0.000 0.316 85 F C -0.193 175.619 175.800 0.020 0.000 1.076 85 F CA -0.722 57.283 58.000 0.008 0.000 0.921 85 F CB 1.699 40.769 39.000 0.118 0.000 1.209 85 F HN 0.136 nan 8.300 nan 0.000 0.462 86 L N 2.279 123.618 121.223 0.193 0.000 2.261 86 L HA 0.330 4.670 4.340 0.000 0.000 0.289 86 L C -0.011 176.910 176.870 0.086 0.000 1.059 86 L CA -0.256 54.648 54.840 0.106 0.000 0.816 86 L CB 0.829 42.927 42.059 0.065 0.000 1.191 86 L HN 0.639 nan 8.230 nan 0.000 0.431 87 E N 5.256 125.479 120.200 0.039 0.000 2.167 87 E HA 0.331 4.681 4.350 0.000 0.000 0.284 87 E C -0.840 175.671 176.600 -0.149 0.000 1.016 87 E CA -0.692 55.616 56.400 -0.154 0.000 0.817 87 E CB 0.746 30.467 29.700 0.034 0.000 1.080 87 E HN 0.444 nan 8.360 nan 0.000 0.397 88 R N 3.238 123.627 120.500 -0.186 0.000 2.795 88 R HA 0.366 4.707 4.340 0.000 0.000 0.275 88 R C -0.778 175.494 176.300 -0.045 0.000 0.981 88 R CA -1.152 54.899 56.100 -0.082 0.000 0.917 88 R CB 1.166 31.483 30.300 0.029 0.000 1.202 88 R HN 0.545 nan 8.270 nan 0.000 0.469 89 L N 1.309 122.521 121.223 -0.017 0.000 2.417 89 L HA 0.297 4.637 4.340 0.000 0.000 0.268 89 L C -0.268 176.659 176.870 0.095 0.000 1.158 89 L CA 0.437 55.292 54.840 0.025 0.000 0.819 89 L CB 0.548 42.611 42.059 0.008 0.000 1.112 89 L HN 0.586 nan 8.230 nan 0.000 0.458 90 E N 2.269 122.554 120.200 0.143 0.000 2.331 90 E HA 0.311 4.661 4.350 0.000 0.000 0.275 90 E C -0.796 175.938 176.600 0.224 0.000 0.895 90 E CA -0.316 56.200 56.400 0.193 0.000 0.753 90 E CB 1.197 31.032 29.700 0.225 0.000 1.216 90 E HN 0.597 nan 8.360 nan 0.000 0.434 91 E N 2.549 122.858 120.200 0.183 0.000 2.403 91 E HA -0.336 4.014 4.350 0.000 0.000 0.241 91 E C -0.707 175.974 176.600 0.136 0.000 1.201 91 E CA 0.825 57.327 56.400 0.170 0.000 0.721 91 E CB -1.597 28.254 29.700 0.252 0.000 1.245 91 E HN 0.781 nan 8.360 nan 0.000 0.392 92 N N -1.962 116.801 118.700 0.105 0.000 2.708 92 N HA -0.281 4.459 4.740 0.000 0.000 0.249 92 N C 0.276 175.847 175.510 0.103 0.000 1.097 92 N CA 1.576 54.670 53.050 0.075 0.000 0.710 92 N CB -0.803 37.711 38.487 0.045 0.000 1.032 92 N HN 0.670 nan 8.380 nan 0.000 0.551 93 H N -3.043 115.991 119.070 -0.060 0.000 1.943 93 H HA 0.203 4.759 4.556 0.000 0.000 0.139 93 H C -0.459 174.751 175.328 -0.195 0.000 0.981 93 H CA 0.143 56.074 56.048 -0.195 0.000 0.749 93 H CB 0.167 29.691 29.762 -0.397 0.000 0.643 93 H HN 0.137 nan 8.280 nan 0.000 0.334 94 Y N 1.177 121.487 120.300 0.017 0.000 2.334 94 Y HA 0.397 4.947 4.550 0.000 0.000 0.325 94 Y C 0.235 176.134 175.900 -0.002 0.000 1.308 94 Y CA -0.500 57.581 58.100 -0.032 0.000 1.389 94 Y CB 0.450 38.945 38.460 0.058 0.000 1.328 94 Y HN 0.207 nan 8.280 nan 0.000 0.532 95 N N -0.139 118.705 118.700 0.241 0.000 2.399 95 N HA 0.427 5.167 4.740 0.000 0.000 0.295 95 N C -0.875 174.678 175.510 0.072 0.000 1.048 95 N CA -0.615 52.480 53.050 0.075 0.000 0.886 95 N CB 1.475 40.007 38.487 0.075 0.000 1.185 95 N HN 0.634 nan 8.380 nan 0.000 0.487 96 T N -1.512 112.974 114.554 -0.113 0.000 2.924 96 T HA 0.622 4.972 4.350 0.000 0.000 0.291 96 T C -1.145 173.336 174.700 -0.366 0.000 1.045 96 T CA -0.611 61.503 62.100 0.024 0.000 1.015 96 T CB 0.944 69.959 68.868 0.245 0.000 1.103 96 T HN 0.276 nan 8.240 nan 0.000 0.496 97 Y N 0.474 120.925 120.300 0.253 0.000 2.349 97 Y HA 0.547 5.097 4.550 0.000 0.000 0.324 97 Y C -0.171 175.858 175.900 0.215 0.000 1.005 97 Y CA -1.121 57.063 58.100 0.141 0.000 1.240 97 Y CB 1.155 39.525 38.460 -0.150 0.000 1.117 97 Y HN 0.582 nan 8.280 nan 0.000 0.463 98 I N 2.135 122.831 120.570 0.211 0.000 2.385 98 I HA 0.204 4.374 4.170 0.000 0.000 0.294 98 I C 0.476 176.732 176.117 0.230 0.000 0.988 98 I CA -0.758 60.539 61.300 -0.005 0.000 1.265 98 I CB 1.589 39.405 38.000 -0.307 0.000 1.388 98 I HN 0.523 nan 8.210 nan 0.000 0.480 99 S N 5.800 121.642 115.700 0.238 0.000 2.546 99 S HA -0.050 4.420 4.470 0.000 0.000 0.290 99 S C 1.207 175.737 174.600 -0.117 0.000 1.262 99 S CA 0.002 58.214 58.200 0.021 0.000 1.083 99 S CB 0.324 63.673 63.200 0.249 0.000 0.859 99 S HN 0.757 nan 8.310 nan 0.000 0.495 100 K N 4.608 124.851 120.400 -0.262 0.000 2.057 100 K HA -0.114 4.206 4.320 0.000 0.000 0.206 100 K C 2.099 178.564 176.600 -0.226 0.000 1.050 100 K CA 1.483 57.650 56.287 -0.201 0.000 0.935 100 K CB -0.238 32.133 32.500 -0.216 0.000 0.715 100 K HN 0.727 nan 8.250 nan 0.000 0.439 101 K N -0.361 119.860 120.400 -0.300 0.000 2.152 101 K HA -0.155 4.165 4.320 0.000 0.000 0.206 101 K C 0.695 176.924 176.600 -0.618 0.000 1.048 101 K CA 1.326 57.352 56.287 -0.435 0.000 0.933 101 K CB 0.044 32.242 32.500 -0.503 0.000 0.721 101 K HN 0.348 nan 8.250 nan 0.000 0.447 102 H N -0.957 118.022 119.070 -0.152 0.000 2.469 102 H HA 0.248 4.804 4.556 0.000 0.000 0.286 102 H C 1.003 176.168 175.328 -0.272 0.000 1.106 102 H CA 0.369 56.249 56.048 -0.281 0.000 1.055 102 H CB 0.854 30.432 29.762 -0.306 0.000 1.618 102 H HN 0.265 nan 8.280 nan 0.000 0.559 103 A N 1.462 124.194 122.820 -0.148 0.000 1.978 103 A HA -0.183 4.137 4.320 0.000 0.000 0.220 103 A C 2.310 179.819 177.584 -0.125 0.000 1.170 103 A CA 1.584 53.546 52.037 -0.126 0.000 0.636 103 A CB -0.064 18.878 19.000 -0.097 0.000 0.810 103 A HN 0.453 nan 8.150 nan 0.000 0.448 104 E N 0.828 120.945 120.200 -0.138 0.000 2.338 104 E HA -0.179 4.171 4.350 0.000 0.000 0.197 104 E C 1.153 177.670 176.600 -0.137 0.000 1.007 104 E CA 1.364 57.698 56.400 -0.110 0.000 0.849 104 E CB -0.314 29.321 29.700 -0.109 0.000 0.774 104 E HN 0.673 nan 8.360 nan 0.000 0.506 105 K N 0.290 120.532 120.400 -0.262 0.000 2.404 105 K HA 0.074 4.394 4.320 0.000 0.000 0.194 105 K C -0.179 176.346 176.600 -0.124 0.000 1.023 105 K CA 0.169 56.242 56.287 -0.357 0.000 1.094 105 K CB 0.050 31.901 32.500 -1.083 0.000 0.841 105 K HN -0.037 nan 8.250 nan 0.000 0.523 106 N N 0.537 119.187 118.700 -0.082 0.000 2.738 106 N HA -0.157 4.583 4.740 0.000 0.000 0.249 106 N C -1.654 173.925 175.510 0.114 0.000 1.047 106 N CA 0.717 53.732 53.050 -0.058 0.000 0.707 106 N CB -1.163 37.419 38.487 0.158 0.000 0.937 106 N HN 0.252 nan 8.380 nan 0.000 0.545 107 W N 0.672 121.877 121.300 -0.159 0.000 2.335 107 W HA 0.498 5.158 4.660 0.000 0.000 0.307 107 W C 0.302 176.763 176.519 -0.096 0.000 1.117 107 W CA -0.581 56.755 57.345 -0.017 0.000 1.228 107 W CB -0.206 29.276 29.460 0.037 0.000 1.240 107 W HN -0.010 nan 8.180 nan 0.000 0.468 108 F N 1.382 121.464 119.950 0.219 0.000 2.523 108 F HA 0.482 5.009 4.527 0.000 0.000 0.329 108 F C 0.390 176.276 175.800 0.143 0.000 1.061 108 F CA -1.392 56.707 58.000 0.165 0.000 0.967 108 F CB 0.603 39.640 39.000 0.061 0.000 1.218 108 F HN -0.273 nan 8.300 nan 0.000 0.480 109 V N 1.639 121.763 119.914 0.350 0.000 2.555 109 V HA 0.608 4.728 4.120 0.000 0.000 0.286 109 V C 0.403 176.690 176.094 0.321 0.000 1.044 109 V CA 0.092 62.488 62.300 0.161 0.000 1.026 109 V CB 0.441 32.172 31.823 -0.152 0.000 0.981 109 V HN 0.905 nan 8.190 nan 0.000 0.480 110 G N 4.322 113.261 108.800 0.232 0.000 2.698 110 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 110 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 110 G C -1.782 173.174 174.900 0.094 0.000 1.437 110 G CA -0.733 44.486 45.100 0.199 0.000 0.852 110 G HN 0.567 nan 8.290 nan 0.000 0.499 111 L N 0.984 122.193 121.223 -0.024 0.000 2.385 111 L HA 0.485 4.825 4.340 0.000 0.000 0.273 111 L C 0.283 177.063 176.870 -0.149 0.000 0.990 111 L CA -0.972 53.820 54.840 -0.081 0.000 0.821 111 L CB 2.423 44.438 42.059 -0.073 0.000 1.279 111 L HN 0.430 nan 8.230 nan 0.000 0.412 112 K N 1.521 121.836 120.400 -0.142 0.000 2.120 112 K HA 0.197 4.517 4.320 0.000 0.000 0.245 112 K C 0.592 177.119 176.600 -0.121 0.000 1.024 112 K CA -0.482 55.727 56.287 -0.130 0.000 0.906 112 K CB 1.009 33.443 32.500 -0.111 0.000 1.051 112 K HN 0.419 nan 8.250 nan 0.000 0.491 113 K N 0.971 121.325 120.400 -0.075 0.000 2.209 113 K HA -0.157 4.163 4.320 0.000 0.000 0.204 113 K C 1.276 177.915 176.600 0.065 0.000 1.048 113 K CA 1.577 57.861 56.287 -0.004 0.000 0.940 113 K CB -0.154 32.331 32.500 -0.025 0.000 0.729 113 K HN 0.504 nan 8.250 nan 0.000 0.451 114 N N -0.393 118.281 118.700 -0.044 0.000 2.383 114 N HA 0.010 4.750 4.740 0.000 0.000 0.192 114 N C 0.939 176.296 175.510 -0.256 0.000 1.141 114 N CA 0.877 53.891 53.050 -0.059 0.000 0.851 114 N CB 0.528 38.983 38.487 -0.054 0.000 0.976 114 N HN 0.210 nan 8.380 nan 0.000 0.465 115 G N -0.598 107.831 108.800 -0.618 0.000 2.199 115 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 115 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 115 G C 0.134 174.791 174.900 -0.405 0.000 0.982 115 G CA 0.458 44.958 45.100 -0.999 0.000 0.632 115 G HN 0.898 nan 8.290 nan 0.000 0.529 116 S N -0.537 115.018 115.700 -0.242 0.000 2.617 116 S HA 0.588 5.058 4.470 0.000 0.000 0.269 116 S C 0.728 175.260 174.600 -0.115 0.000 1.292 116 S CA -0.100 58.016 58.200 -0.140 0.000 1.010 116 S CB 1.615 64.755 63.200 -0.099 0.000 0.944 116 S HN 0.834 nan 8.310 nan 0.000 0.536 117 C N 2.778 122.034 119.300 -0.074 0.000 2.644 117 C HA 0.360 4.820 4.460 0.000 0.000 0.417 117 C C 1.141 176.097 174.990 -0.056 0.000 1.304 117 C CA -0.516 58.472 59.018 -0.049 0.000 2.035 117 C CB -0.499 27.224 27.740 -0.028 0.000 2.673 117 C HN 0.818 nan 8.230 nan 0.000 0.602 118 K N 1.750 122.121 120.400 -0.049 0.000 2.154 118 K HA 0.351 4.671 4.320 0.000 0.000 0.264 118 K C 0.094 176.646 176.600 -0.080 0.000 1.008 118 K CA -0.234 56.014 56.287 -0.066 0.000 0.937 118 K CB 0.672 33.132 32.500 -0.065 0.000 1.002 118 K HN 0.616 nan 8.250 nan 0.000 0.469 119 R N 0.085 120.514 120.500 -0.119 0.000 2.404 119 R HA 0.101 4.441 4.340 0.000 0.000 0.291 119 R C 1.436 177.559 176.300 -0.296 0.000 1.025 119 R CA -0.228 55.752 56.100 -0.201 0.000 0.991 119 R CB 1.045 31.223 30.300 -0.202 0.000 1.053 119 R HN 0.907 nan 8.270 nan 0.000 0.479 120 G N 3.320 111.805 108.800 -0.524 0.000 2.513 120 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 120 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 120 G C -1.016 173.410 174.900 -0.790 0.000 1.160 120 G CA 0.719 45.345 45.100 -0.789 0.000 0.767 120 G HN 0.482 nan 8.290 nan 0.000 0.571 121 P HA -0.026 nan 4.420 nan 0.000 0.222 121 P C 1.626 178.937 177.300 0.019 0.000 1.147 121 P CA 0.750 63.769 63.100 -0.136 0.000 0.790 121 P CB 0.178 31.829 31.700 -0.083 0.000 0.780 122 R N -0.902 119.566 120.500 -0.053 0.000 2.359 122 R HA 0.172 4.512 4.340 0.000 0.000 0.231 122 R C 0.797 177.111 176.300 0.022 0.000 0.913 122 R CA 0.427 56.537 56.100 0.016 0.000 1.075 122 R CB -0.844 29.436 30.300 -0.032 0.000 1.087 122 R HN 0.282 nan 8.270 nan 0.000 0.515 123 T N -0.745 113.839 114.554 0.050 0.000 2.945 123 T HA 0.610 4.960 4.350 0.000 0.000 0.286 123 T C -0.339 174.460 174.700 0.165 0.000 1.025 123 T CA -0.644 61.459 62.100 0.004 0.000 1.039 123 T CB 1.757 70.711 68.868 0.143 0.000 1.068 123 T HN 0.484 nan 8.240 nan 0.000 0.497 124 H N -2.182 116.897 119.070 0.014 0.000 3.005 124 H HA 0.416 4.972 4.556 0.000 0.000 0.311 124 H C -1.844 173.383 175.328 -0.168 0.000 1.366 124 H CA -1.237 54.864 56.048 0.089 0.000 1.210 124 H CB -0.432 29.414 29.762 0.140 0.000 1.894 124 H HN 0.561 nan 8.280 nan 0.000 0.520 125 Y N 0.965 121.378 120.300 0.188 0.000 2.805 125 Y HA 0.268 4.818 4.550 0.000 0.000 0.337 125 Y C 1.973 177.925 175.900 0.086 0.000 1.252 125 Y CA 2.569 60.689 58.100 0.032 0.000 1.515 125 Y CB 0.398 38.972 38.460 0.191 0.000 1.305 125 Y HN 1.190 nan 8.280 nan 0.000 0.600 126 G N 1.299 110.193 108.800 0.156 0.000 2.232 126 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 126 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 126 G C 0.125 175.009 174.900 -0.026 0.000 0.996 126 G CA -0.164 44.994 45.100 0.097 0.000 0.626 126 G HN 0.552 nan 8.290 nan 0.000 0.509 127 Q N 0.103 119.790 119.800 -0.188 0.000 2.368 127 Q HA 0.487 4.827 4.340 0.000 0.000 0.237 127 Q C 0.955 176.796 176.000 -0.266 0.000 0.987 127 Q CA -0.413 55.227 55.803 -0.272 0.000 0.896 127 Q CB 0.754 29.213 28.738 -0.465 0.000 1.241 127 Q HN 0.067 nan 8.270 nan 0.000 0.485 128 K N 0.650 120.901 120.400 -0.247 0.000 2.314 128 K HA 0.024 4.345 4.320 0.000 0.000 0.198 128 K C 1.657 178.039 176.600 -0.363 0.000 1.045 128 K CA 0.742 56.853 56.287 -0.294 0.000 0.988 128 K CB -0.042 32.317 32.500 -0.235 0.000 0.783 128 K HN 0.657 nan 8.250 nan 0.000 0.484 129 A N 2.052 124.681 122.820 -0.318 0.000 2.019 129 A HA -0.110 4.210 4.320 0.000 0.000 0.219 129 A C 2.012 179.386 177.584 -0.351 0.000 1.164 129 A CA 1.157 53.004 52.037 -0.316 0.000 0.644 129 A CB -0.698 18.164 19.000 -0.231 0.000 0.805 129 A HN 0.442 nan 8.150 nan 0.000 0.449 130 I N -3.177 117.191 120.570 -0.337 0.000 3.684 130 I HA 0.275 4.445 4.170 0.000 0.000 0.304 130 I C -0.208 175.806 176.117 -0.171 0.000 1.278 130 I CA -0.112 61.066 61.300 -0.204 0.000 1.272 130 I CB -0.117 37.620 38.000 -0.438 0.000 1.029 130 I HN -0.004 nan 8.210 nan 0.000 0.458 131 L N 2.097 123.056 121.223 -0.440 0.000 2.260 131 L HA 0.444 4.784 4.340 0.000 0.000 0.289 131 L C -0.907 175.634 176.870 -0.549 0.000 1.057 131 L CA -0.155 54.413 54.840 -0.453 0.000 0.811 131 L CB 0.536 42.077 42.059 -0.863 0.000 1.184 131 L HN 0.021 nan 8.230 nan 0.000 0.429 132 F N 3.379 123.351 119.950 0.037 0.000 2.561 132 F HA 0.624 5.151 4.527 0.000 0.000 0.321 132 F C -0.123 175.854 175.800 0.295 0.000 1.065 132 F CA -0.646 57.447 58.000 0.155 0.000 0.934 132 F CB 1.911 41.057 39.000 0.244 0.000 1.215 132 F HN 0.185 nan 8.300 nan 0.000 0.471 133 L N 3.997 125.520 121.223 0.500 0.000 2.381 133 L HA 0.458 4.798 4.340 0.000 0.000 0.274 133 L C -2.528 174.547 176.870 0.341 0.000 0.988 133 L CA -1.980 53.080 54.840 0.367 0.000 0.824 133 L CB 2.683 44.947 42.059 0.342 0.000 1.263 133 L HN 0.282 nan 8.230 nan 0.000 0.410 134 P HA 0.244 nan 4.420 nan 0.000 0.286 134 P C -1.061 176.334 177.300 0.159 0.000 1.321 134 P CA -0.138 63.090 63.100 0.212 0.000 0.790 134 P CB 0.800 32.609 31.700 0.180 0.000 0.897 135 L N 6.185 127.516 121.223 0.180 0.000 2.334 135 L HA 0.528 4.869 4.340 0.000 0.000 0.272 135 L C -1.887 175.029 176.870 0.077 0.000 1.020 135 L CA -2.847 52.066 54.840 0.122 0.000 0.812 135 L CB 1.873 44.025 42.059 0.156 0.000 1.264 135 L HN 0.164 nan 8.230 nan 0.000 0.439 136 P HA 0.060 nan 4.420 nan 0.000 0.272 136 P C -0.345 176.949 177.300 -0.010 0.000 1.223 136 P CA -0.201 62.909 63.100 0.015 0.000 0.784 136 P CB 1.022 32.725 31.700 0.005 0.000 0.923 137 V N 0.000 119.901 119.914 -0.021 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556