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 1vyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHLKIVCLSD EVREMYKNHK THHEXDSGLD LFIVKDEVLK PKSTTFVKLG DATA SEQUENCE IKAIALQYKS NYYXXXXXXX XXXXXXXXXN IVNTSFLLFP RSSISKTPLR DATA SEQUENCE LANSIGLIDA GYRGEIIAAL DNTSDQEYHI KKNDKLVQLV SFTGEPLSFE DATA SEQUENCE LVEELDETS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 H N 2.984 121.993 119.070 -0.102 0.000 2.589 2 H HA 0.737 5.296 4.556 0.005 0.000 0.351 2 H C -2.083 173.186 175.328 -0.100 0.000 1.074 2 H CA -0.226 55.773 56.048 -0.082 0.000 1.203 2 H CB 1.538 31.251 29.762 -0.082 0.000 1.558 2 H HN 0.656 nan 8.280 nan 0.000 0.522 3 L N 4.921 125.800 121.223 -0.573 0.000 2.307 3 L HA 0.463 4.806 4.340 0.005 0.000 0.284 3 L C -0.228 176.340 176.870 -0.503 0.000 1.023 3 L CA -0.681 53.885 54.840 -0.457 0.000 0.810 3 L CB 1.476 43.325 42.059 -0.349 0.000 1.231 3 L HN 0.507 nan 8.230 nan 0.000 0.423 4 K N 4.311 124.526 120.400 -0.307 0.000 2.206 4 K HA 0.709 5.032 4.320 0.005 0.000 0.264 4 K C -1.093 175.431 176.600 -0.127 0.000 0.967 4 K CA -0.393 55.789 56.287 -0.175 0.000 0.844 4 K CB 2.012 34.460 32.500 -0.086 0.000 1.099 4 K HN 0.427 nan 8.250 nan 0.000 0.441 5 I N 2.557 123.075 120.570 -0.086 0.000 2.569 5 I HA 0.235 4.408 4.170 0.005 0.000 0.290 5 I C -0.916 175.156 176.117 -0.074 0.000 1.088 5 I CA -1.175 60.058 61.300 -0.111 0.000 1.047 5 I CB 2.253 40.138 38.000 -0.192 0.000 1.237 5 I HN 0.197 nan 8.210 nan 0.000 0.421 6 V N 5.016 124.886 119.914 -0.072 0.000 2.347 6 V HA 0.277 4.401 4.120 0.005 0.000 0.280 6 V C -0.168 175.894 176.094 -0.053 0.000 1.021 6 V CA -0.536 61.738 62.300 -0.044 0.000 0.847 6 V CB 1.251 33.056 31.823 -0.031 0.000 0.990 6 V HN 0.785 nan 8.190 nan 0.000 0.444 7 C N 5.804 125.087 119.300 -0.029 0.000 2.369 7 C HA 0.396 4.859 4.460 0.005 0.000 0.358 7 C C 1.549 176.553 174.990 0.024 0.000 1.274 7 C CA -0.572 58.447 59.018 0.001 0.000 1.935 7 C CB 0.298 28.074 27.740 0.060 0.000 2.431 7 C HN 0.855 nan 8.230 nan 0.000 0.545 8 L N 2.870 124.114 121.223 0.034 0.000 2.611 8 L HA 0.150 4.494 4.340 0.005 0.000 0.229 8 L C 0.983 177.873 176.870 0.033 0.000 1.137 8 L CA 0.440 55.297 54.840 0.028 0.000 0.901 8 L CB -0.640 41.436 42.059 0.028 0.000 1.098 8 L HN 0.918 nan 8.230 nan 0.000 0.456 9 S N -4.081 111.644 115.700 0.042 0.000 2.636 9 S HA 0.205 4.678 4.470 0.005 0.000 0.268 9 S C -0.025 174.599 174.600 0.040 0.000 1.159 9 S CA -0.726 57.495 58.200 0.035 0.000 0.815 9 S CB 1.716 64.936 63.200 0.032 0.000 1.130 9 S HN -0.047 nan 8.310 nan 0.000 0.471 10 D N 0.294 120.711 120.400 0.028 0.000 2.162 10 D HA 0.035 4.678 4.640 0.005 0.000 0.203 10 D C 1.628 177.940 176.300 0.020 0.000 0.967 10 D CA 1.450 55.466 54.000 0.026 0.000 0.840 10 D CB -0.022 40.788 40.800 0.016 0.000 0.972 10 D HN 0.641 nan 8.370 nan 0.000 0.482 11 E N -0.359 119.847 120.200 0.009 0.000 2.048 11 E HA -0.203 4.150 4.350 0.005 0.000 0.202 11 E C 2.137 178.732 176.600 -0.009 0.000 1.021 11 E CA 1.416 57.809 56.400 -0.011 0.000 0.825 11 E CB 0.005 29.698 29.700 -0.013 0.000 0.756 11 E HN 0.127 nan 8.360 nan 0.000 0.454 12 V N 0.784 120.722 119.914 0.039 0.000 2.343 12 V HA -0.254 3.870 4.120 0.005 0.000 0.247 12 V C 2.481 178.691 176.094 0.193 0.000 1.051 12 V CA 2.011 64.379 62.300 0.113 0.000 1.036 12 V CB -0.558 31.369 31.823 0.173 0.000 0.654 12 V HN 0.260 nan 8.190 nan 0.000 0.451 13 R N 0.346 120.933 120.500 0.146 0.000 2.091 13 R HA -0.214 4.129 4.340 0.005 0.000 0.238 13 R C 2.433 178.811 176.300 0.131 0.000 1.136 13 R CA 2.145 58.342 56.100 0.161 0.000 0.959 13 R CB -0.414 29.944 30.300 0.097 0.000 0.856 13 R HN 0.635 nan 8.270 nan 0.000 0.437 14 E N 1.037 121.267 120.200 0.050 0.000 2.065 14 E HA -0.270 4.083 4.350 0.005 0.000 0.201 14 E C 1.894 178.453 176.600 -0.067 0.000 1.016 14 E CA 2.034 58.431 56.400 -0.004 0.000 0.818 14 E CB -0.816 nan 29.700 nan 0.000 0.749 14 E HN 0.559 nan 8.360 nan 0.000 0.453 15 M N -1.269 118.214 119.600 -0.195 0.000 2.108 15 M HA -0.088 4.396 4.480 0.005 0.000 0.261 15 M C 2.443 178.522 176.300 -0.367 0.000 1.066 15 M CA 1.899 56.867 55.300 -0.552 0.000 1.107 15 M CB -0.310 31.646 32.600 -1.074 0.000 1.356 15 M HN 0.479 nan 8.290 nan 0.000 0.406 16 Y N 0.361 120.715 120.300 0.090 0.000 2.337 16 Y HA -0.093 4.460 4.550 0.005 0.000 0.293 16 Y C 2.917 179.029 175.900 0.353 0.000 1.123 16 Y CA 1.635 59.945 58.100 0.350 0.000 1.201 16 Y CB -0.690 37.953 38.460 0.304 0.000 1.011 16 Y HN 0.251 nan 8.280 nan 0.000 0.545 17 K N 0.457 121.042 120.400 0.308 0.000 2.057 17 K HA -0.067 4.257 4.320 0.005 0.000 0.206 17 K C 1.034 177.745 176.600 0.186 0.000 1.050 17 K CA 1.797 58.213 56.287 0.216 0.000 0.935 17 K CB -0.808 31.768 32.500 0.127 0.000 0.715 17 K HN 0.333 nan 8.250 nan 0.000 0.439 18 N N 0.973 119.752 118.700 0.132 0.000 2.575 18 N HA 0.049 4.792 4.740 0.005 0.000 0.275 18 N C -1.022 174.582 175.510 0.156 0.000 1.202 18 N CA -0.202 52.911 53.050 0.104 0.000 0.945 18 N CB -0.210 38.291 38.487 0.024 0.000 1.247 18 N HN 0.685 nan 8.380 nan 0.000 0.510 19 H N 1.093 120.280 119.070 0.195 0.000 3.157 19 H HA 0.146 4.705 4.556 0.005 0.000 0.260 19 H C 1.204 176.671 175.328 0.233 0.000 1.232 19 H CA 0.079 56.297 56.048 0.284 0.000 1.488 19 H CB 0.321 30.323 29.762 0.400 0.000 1.548 19 H HN 0.220 nan 8.280 nan 0.000 0.487 20 K N 3.115 123.697 120.400 0.304 0.000 2.476 20 K HA 0.003 4.326 4.320 0.005 0.000 0.196 20 K C 1.234 177.977 176.600 0.238 0.000 1.025 20 K CA 0.675 57.099 56.287 0.229 0.000 1.138 20 K CB -0.191 nan 32.500 nan 0.000 0.860 20 K HN 0.716 nan 8.250 nan 0.000 0.515 21 T N -2.976 111.807 114.554 0.382 0.000 3.231 21 T HA 0.158 4.511 4.350 0.005 0.000 0.292 21 T C -0.313 174.550 174.700 0.270 0.000 1.001 21 T CA -0.347 61.912 62.100 0.265 0.000 0.920 21 T CB -0.397 68.568 68.868 0.161 0.000 1.140 21 T HN 0.415 nan 8.240 nan 0.000 0.525 22 H N 1.407 120.587 119.070 0.184 0.000 2.638 22 H HA 0.396 4.956 4.556 0.006 0.000 0.317 22 H C -1.146 174.209 175.328 0.044 0.000 1.006 22 H CA -0.042 56.003 56.048 -0.004 0.000 1.222 22 H CB 0.680 30.287 29.762 -0.259 0.000 1.419 22 H HN 0.354 nan 8.280 nan 0.000 0.489 23 H N 1.803 120.786 119.070 -0.146 0.000 2.713 23 H HA 0.855 5.415 4.556 0.005 0.000 0.340 23 H C 0.284 175.567 175.328 -0.074 0.000 1.271 23 H CA -0.018 56.011 56.048 -0.033 0.000 1.306 23 H CB 1.866 31.605 29.762 -0.039 0.000 1.839 23 H HN 0.950 nan 8.280 nan 0.000 0.627 27 S N -0.126 115.505 115.700 -0.115 0.000 2.528 27 S HA 0.367 4.840 4.470 0.005 0.000 0.219 27 S C 0.913 175.456 174.600 -0.096 0.000 0.985 27 S CA 0.500 58.647 58.200 -0.090 0.000 0.914 27 S CB 0.361 63.499 63.200 -0.103 0.000 0.776 27 S HN 0.466 nan 8.310 nan 0.000 0.526 28 G N 0.591 109.330 108.800 -0.102 0.000 2.569 28 G HA2 0.650 4.614 3.960 0.005 0.000 0.300 28 G HA3 0.650 4.614 3.960 0.005 0.000 0.300 28 G C -1.861 173.043 174.900 0.006 0.000 1.269 28 G CA -0.863 44.194 45.100 -0.072 0.000 0.959 28 G HN 0.379 nan 8.290 nan 0.000 0.478 29 L N 0.682 121.931 121.223 0.044 0.000 2.372 29 L HA 0.516 4.859 4.340 0.005 0.000 0.274 29 L C -1.112 175.769 176.870 0.019 0.000 0.988 29 L CA -0.915 53.983 54.840 0.097 0.000 0.833 29 L CB 1.628 43.668 42.059 -0.031 0.000 1.236 29 L HN 0.316 nan 8.230 nan 0.000 0.410 30 D N 5.535 125.956 120.400 0.036 0.000 2.417 30 D HA 0.285 4.928 4.640 0.005 0.000 0.250 30 D C -0.257 175.967 176.300 -0.126 0.000 1.166 30 D CA 0.537 54.510 54.000 -0.046 0.000 0.881 30 D CB 0.984 41.742 40.800 -0.069 0.000 1.164 30 D HN 0.480 nan 8.370 nan 0.000 0.467 31 L N 2.183 123.331 121.223 -0.126 0.000 2.334 31 L HA 0.441 4.784 4.340 0.005 0.000 0.275 31 L C 0.032 176.762 176.870 -0.232 0.000 1.036 31 L CA -0.966 53.831 54.840 -0.072 0.000 0.807 31 L CB 0.694 42.812 42.059 0.098 0.000 1.231 31 L HN 0.168 nan 8.230 nan 0.000 0.438 32 F N 2.015 121.995 119.950 0.050 0.000 2.394 32 F HA 0.322 4.852 4.527 0.006 0.000 0.340 32 F C 0.644 176.467 175.800 0.038 0.000 1.105 32 F CA -0.949 57.028 58.000 -0.038 0.000 1.124 32 F CB 0.718 39.610 39.000 -0.180 0.000 1.145 32 F HN 0.152 nan 8.300 nan 0.000 0.505 33 I N 3.217 123.914 120.570 0.211 0.000 2.775 33 I HA -0.094 4.079 4.170 0.005 0.000 0.290 33 I C 0.940 177.139 176.117 0.136 0.000 1.203 33 I CA 0.415 61.806 61.300 0.150 0.000 1.433 33 I CB 0.403 38.469 38.000 0.110 0.000 1.354 33 I HN 0.547 nan 8.210 nan 0.000 0.579 34 V N 5.515 125.495 119.914 0.109 0.000 3.379 34 V HA 0.033 4.156 4.120 0.005 0.000 0.249 34 V C 0.617 176.737 176.094 0.042 0.000 1.184 34 V CA 0.840 63.190 62.300 0.083 0.000 1.106 34 V CB 0.364 32.254 31.823 0.112 0.000 0.826 34 V HN 0.757 nan 8.190 nan 0.000 0.465 35 K N -0.554 119.871 120.400 0.042 0.000 2.556 35 K HA 0.402 4.725 4.320 0.005 0.000 0.274 35 K C -1.676 174.936 176.600 0.020 0.000 0.966 35 K CA -1.133 55.168 56.287 0.022 0.000 0.865 35 K CB 1.703 34.216 32.500 0.020 0.000 1.444 35 K HN 0.167 nan 8.250 nan 0.000 0.433 36 D N 1.736 122.139 120.400 0.005 0.000 2.443 36 D HA 0.218 4.861 4.640 0.005 0.000 0.239 36 D C -0.109 176.180 176.300 -0.019 0.000 1.136 36 D CA 0.622 54.619 54.000 -0.006 0.000 0.879 36 D CB 0.465 41.256 40.800 -0.015 0.000 1.195 36 D HN 0.381 nan 8.370 nan 0.000 0.443 37 E N 0.180 120.361 120.200 -0.033 0.000 2.356 37 E HA 0.402 4.755 4.350 0.005 0.000 0.275 37 E C -1.307 175.222 176.600 -0.120 0.000 0.904 37 E CA -0.922 55.448 56.400 -0.050 0.000 0.757 37 E CB 2.354 32.051 29.700 -0.005 0.000 1.232 37 E HN 0.088 nan 8.360 nan 0.000 0.442 38 V N 3.599 123.411 119.914 -0.170 0.000 2.394 38 V HA 0.345 4.468 4.120 0.005 0.000 0.282 38 V C -0.119 175.929 176.094 -0.077 0.000 1.031 38 V CA -0.572 61.579 62.300 -0.248 0.000 0.881 38 V CB 0.888 32.512 31.823 -0.331 0.000 0.982 38 V HN 0.477 nan 8.190 nan 0.000 0.451 39 L N 4.579 125.805 121.223 0.004 0.000 2.282 39 L HA 0.497 4.840 4.340 0.005 0.000 0.288 39 L C 0.292 177.193 176.870 0.050 0.000 1.033 39 L CA -0.769 54.097 54.840 0.043 0.000 0.807 39 L CB 1.424 43.539 42.059 0.094 0.000 1.209 39 L HN 0.552 nan 8.230 nan 0.000 0.423 40 K N 4.261 124.676 120.400 0.024 0.000 2.380 40 K HA 0.126 4.449 4.320 0.005 0.000 0.267 40 K C -2.230 174.390 176.600 0.034 0.000 0.990 40 K CA -0.780 55.522 56.287 0.025 0.000 0.946 40 K CB 0.254 32.762 32.500 0.013 0.000 0.937 40 K HN 0.293 nan 8.250 nan 0.000 0.491 41 P HA 0.012 nan 4.420 nan 0.000 0.278 41 P C -1.008 176.298 177.300 0.010 0.000 1.238 41 P CA -0.118 63.001 63.100 0.031 0.000 0.794 41 P CB 0.693 32.414 31.700 0.035 0.000 0.955 42 K N -0.745 119.654 120.400 -0.001 0.000 3.071 42 K HA -0.127 4.196 4.320 0.005 0.000 0.262 42 K C 0.347 176.936 176.600 -0.018 0.000 0.977 42 K CA 0.923 57.202 56.287 -0.013 0.000 0.721 42 K CB -2.037 30.458 32.500 -0.008 0.000 1.293 42 K HN 0.800 nan 8.250 nan 0.000 0.475 43 S N -1.431 114.253 115.700 -0.026 0.000 2.677 43 S HA 0.613 5.086 4.470 0.005 0.000 0.304 43 S C -0.146 174.409 174.600 -0.075 0.000 1.108 43 S CA -0.297 57.881 58.200 -0.036 0.000 0.944 43 S CB 2.691 65.877 63.200 -0.023 0.000 1.127 43 S HN 0.247 nan 8.310 nan 0.000 0.511 44 T N 0.163 114.652 114.554 -0.108 0.000 2.807 44 T HA 0.668 5.021 4.350 0.005 0.000 0.279 44 T C -0.863 173.663 174.700 -0.289 0.000 0.993 44 T CA -0.323 61.645 62.100 -0.220 0.000 0.970 44 T CB 1.173 69.869 68.868 -0.287 0.000 0.950 44 T HN 0.670 nan 8.240 nan 0.000 0.441 45 T N 4.503 118.858 114.554 -0.332 0.000 2.824 45 T HA 0.532 4.885 4.350 0.005 0.000 0.282 45 T C -0.930 173.555 174.700 -0.358 0.000 0.993 45 T CA -0.394 61.562 62.100 -0.239 0.000 0.967 45 T CB 0.552 69.373 68.868 -0.078 0.000 0.960 45 T HN 0.548 nan 8.240 nan 0.000 0.441 46 F N 2.302 122.256 119.950 0.006 0.000 2.368 46 F HA 0.389 4.919 4.527 0.005 0.000 0.362 46 F C 0.341 176.151 175.800 0.017 0.000 1.137 46 F CA -0.870 57.134 58.000 0.006 0.000 1.161 46 F CB 0.578 39.580 39.000 0.003 0.000 1.265 46 F HN 0.173 nan 8.300 nan 0.000 0.530 47 V N 4.658 124.645 119.914 0.122 0.000 2.368 47 V HA 0.149 4.272 4.120 0.005 0.000 0.266 47 V C 0.296 176.459 176.094 0.114 0.000 1.045 47 V CA -1.047 61.312 62.300 0.099 0.000 0.899 47 V CB 0.699 32.559 31.823 0.061 0.000 1.006 47 V HN 0.567 nan 8.190 nan 0.000 0.470 48 K N 4.428 124.894 120.400 0.111 0.000 2.368 48 K HA 0.299 4.622 4.320 0.005 0.000 0.282 48 K C 0.589 177.252 176.600 0.106 0.000 1.035 48 K CA -0.102 56.248 56.287 0.106 0.000 0.973 48 K CB 0.729 33.283 32.500 0.090 0.000 0.957 48 K HN 0.578 nan 8.250 nan 0.000 0.474 49 L N 1.910 123.202 121.223 0.115 0.000 2.607 49 L HA 0.148 4.491 4.340 0.005 0.000 0.228 49 L C 1.045 178.006 176.870 0.151 0.000 1.123 49 L CA 0.118 55.042 54.840 0.139 0.000 0.890 49 L CB 0.081 42.225 42.059 0.142 0.000 1.103 49 L HN 1.088 nan 8.230 nan 0.000 0.468 50 G N 2.049 110.917 108.800 0.114 0.000 2.147 50 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 50 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 50 G C 0.086 175.029 174.900 0.071 0.000 1.005 50 G CA 0.522 45.683 45.100 0.102 0.000 0.713 50 G HN 0.501 nan 8.290 nan 0.000 0.515 51 I N -4.081 116.517 120.570 0.046 0.000 2.841 51 I HA 0.778 4.951 4.170 0.005 0.000 0.298 51 I C -0.706 175.414 176.117 0.006 0.000 1.304 51 I CA -1.618 59.672 61.300 -0.017 0.000 1.019 51 I CB 1.625 39.552 38.000 -0.122 0.000 1.282 51 I HN -0.064 nan 8.210 nan 0.000 0.432 52 K N 3.799 124.188 120.400 -0.019 0.000 2.123 52 K HA 0.914 5.237 4.320 0.005 0.000 0.259 52 K C -0.833 175.760 176.600 -0.011 0.000 0.960 52 K CA -0.861 55.422 56.287 -0.007 0.000 0.872 52 K CB 2.150 34.625 32.500 -0.043 0.000 1.079 52 K HN 0.830 nan 8.250 nan 0.000 0.440 53 A N 2.699 125.551 122.820 0.052 0.000 2.465 53 A HA 0.473 4.796 4.320 0.005 0.000 0.292 53 A C -1.473 176.167 177.584 0.093 0.000 1.041 53 A CA -0.675 51.374 52.037 0.020 0.000 0.718 53 A CB 0.850 19.844 19.000 -0.010 0.000 1.266 53 A HN 0.788 nan 8.150 nan 0.000 0.403 54 I N 1.976 122.530 120.570 -0.028 0.000 2.525 54 I HA 0.782 4.955 4.170 0.005 0.000 0.301 54 I C 0.088 176.085 176.117 -0.200 0.000 0.992 54 I CA -0.760 60.537 61.300 -0.004 0.000 1.162 54 I CB 1.780 39.787 38.000 0.012 0.000 1.332 54 I HN 0.844 nan 8.210 nan 0.000 0.458 55 A N 8.028 130.734 122.820 -0.190 0.000 2.342 55 A HA 0.791 5.114 4.320 0.005 0.000 0.323 55 A C -1.390 176.166 177.584 -0.047 0.000 1.125 55 A CA -0.572 51.307 52.037 -0.263 0.000 0.785 55 A CB 1.161 19.890 19.000 -0.453 0.000 1.221 55 A HN 0.687 nan 8.150 nan 0.000 0.463 56 L N 1.745 122.944 121.223 -0.041 0.000 2.385 56 L HA 0.611 4.954 4.340 0.005 0.000 0.273 56 L C -0.257 176.606 176.870 -0.012 0.000 0.990 56 L CA -0.271 54.576 54.840 0.012 0.000 0.821 56 L CB 2.143 44.229 42.059 0.044 0.000 1.279 56 L HN 0.842 nan 8.230 nan 0.000 0.412 57 Q N 1.277 121.074 119.800 -0.004 0.000 2.379 57 Q HA 0.428 4.772 4.340 0.005 0.000 0.278 57 Q C -1.533 174.478 176.000 0.018 0.000 1.068 57 Q CA -0.868 54.903 55.803 -0.053 0.000 0.816 57 Q CB 2.973 31.720 28.738 0.015 0.000 1.387 57 Q HN 0.404 nan 8.270 nan 0.000 0.413 58 Y N 1.280 121.604 120.300 0.039 0.000 2.811 58 Y HA -0.082 4.470 4.550 0.004 0.000 0.334 58 Y C 0.772 176.689 175.900 0.028 0.000 1.247 58 Y CA 0.097 58.214 58.100 0.028 0.000 1.526 58 Y CB 0.329 38.802 38.460 0.022 0.000 1.284 58 Y HN 0.293 nan 8.280 nan 0.000 0.586 59 K N 2.595 123.111 120.400 0.194 0.000 2.530 59 K HA 0.040 4.363 4.320 0.005 0.000 0.280 59 K C 0.291 176.951 176.600 0.100 0.000 1.004 59 K CA 0.315 56.667 56.287 0.110 0.000 1.071 59 K CB 0.105 32.648 32.500 0.071 0.000 0.876 59 K HN 0.840 nan 8.250 nan 0.000 0.487 60 S N 1.510 117.254 115.700 0.074 0.000 2.758 60 S HA 0.505 4.978 4.470 0.005 0.000 0.292 60 S C 0.078 174.698 174.600 0.033 0.000 1.131 60 S CA -0.492 57.741 58.200 0.054 0.000 0.997 60 S CB 0.605 nan 63.200 nan 0.000 1.111 60 S HN 0.715 nan 8.310 nan 0.000 0.552 61 N N -0.793 117.921 118.700 0.023 0.000 2.444 61 N HA 0.614 5.357 4.740 0.005 0.000 0.262 61 N C -0.391 175.124 175.510 0.008 0.000 0.974 61 N CA -0.217 52.841 53.050 0.013 0.000 0.933 61 N CB -0.118 nan 38.487 nan 0.000 1.137 61 N HN 1.159 nan 8.380 nan 0.000 0.498 62 Y N -0.995 119.307 120.300 0.003 0.000 2.565 62 Y HA 0.907 5.461 4.550 0.005 0.000 0.325 62 Y C 0.484 176.381 175.900 -0.005 0.000 1.221 62 Y CA -0.997 57.100 58.100 -0.005 0.000 1.316 62 Y CB 0.105 nan 38.460 nan 0.000 1.404 62 Y HN 1.717 nan 8.280 nan 0.000 0.527 81 I N 1.353 122.012 120.570 0.148 0.000 2.416 81 I HA 0.511 4.684 4.170 0.005 0.000 0.288 81 I C 0.455 176.630 176.117 0.097 0.000 1.051 81 I CA -0.534 60.854 61.300 0.147 0.000 1.375 81 I CB 1.097 39.167 38.000 0.118 0.000 1.407 81 I HN 0.699 nan 8.210 nan 0.000 0.516 82 V N 2.350 122.318 119.914 0.090 0.000 3.046 82 V HA 0.513 4.636 4.120 0.005 0.000 0.316 82 V C -0.276 175.860 176.094 0.069 0.000 1.104 82 V CA -1.194 61.150 62.300 0.072 0.000 1.006 82 V CB 1.709 33.573 31.823 0.069 0.000 1.058 82 V HN 0.647 nan 8.190 nan 0.000 0.440 83 N N 0.582 119.324 118.700 0.070 0.000 2.513 83 N HA 0.473 5.216 4.740 0.005 0.000 0.268 83 N C -0.467 175.106 175.510 0.106 0.000 1.180 83 N CA 0.498 53.599 53.050 0.085 0.000 0.948 83 N CB 0.925 39.463 38.487 0.085 0.000 1.083 83 N HN 1.031 nan 8.380 nan 0.000 0.455 84 T N 1.146 115.789 114.554 0.147 0.000 2.900 84 T HA 0.378 4.731 4.350 0.005 0.000 0.295 84 T C -0.530 174.365 174.700 0.324 0.000 1.044 84 T CA -0.597 61.615 62.100 0.188 0.000 0.995 84 T CB 0.755 69.722 68.868 0.164 0.000 1.072 84 T HN 0.387 nan 8.240 nan 0.000 0.473 85 S N 2.435 118.307 115.700 0.286 0.000 2.573 85 S HA 0.589 5.062 4.470 0.005 0.000 0.277 85 S C -0.568 174.368 174.600 0.560 0.000 1.346 85 S CA -0.137 58.264 58.200 0.334 0.000 1.034 85 S CB -0.222 63.129 63.200 0.251 0.000 0.879 85 S HN 0.530 nan 8.310 nan 0.000 0.528 86 F N -0.247 119.843 119.950 0.234 0.000 2.923 86 F HA 0.799 5.329 4.527 0.004 0.000 0.323 86 F C -1.664 174.130 175.800 -0.009 0.000 1.189 86 F CA -1.456 56.617 58.000 0.121 0.000 0.930 86 F CB 0.764 39.812 39.000 0.079 0.000 1.414 86 F HN 0.302 nan 8.300 nan 0.000 0.496 87 L N 1.525 122.803 121.223 0.092 0.000 2.354 87 L HA 0.681 5.024 4.340 0.005 0.000 0.264 87 L C -1.629 175.311 176.870 0.116 0.000 1.008 87 L CA -1.118 53.692 54.840 -0.049 0.000 0.819 87 L CB 2.266 44.282 42.059 -0.072 0.000 1.339 87 L HN 0.708 nan 8.230 nan 0.000 0.420 88 L N 1.829 123.061 121.223 0.015 0.000 2.345 88 L HA 0.575 4.918 4.340 0.005 0.000 0.274 88 L C -1.352 175.540 176.870 0.037 0.000 0.999 88 L CA 0.203 55.086 54.840 0.071 0.000 0.849 88 L CB 0.768 42.825 42.059 -0.004 0.000 1.220 88 L HN 0.210 nan 8.230 nan 0.000 0.422 89 F N 5.543 125.468 119.950 -0.041 0.000 2.432 89 F HA 0.678 5.208 4.527 0.004 0.000 0.329 89 F C -1.840 173.940 175.800 -0.034 0.000 1.076 89 F CA -2.157 55.815 58.000 -0.046 0.000 1.018 89 F CB 1.011 39.984 39.000 -0.046 0.000 1.201 89 F HN 0.416 nan 8.300 nan 0.000 0.489 90 P HA 0.114 nan 4.420 nan 0.000 0.269 90 P C -0.779 176.588 177.300 0.112 0.000 1.209 90 P CA -0.155 62.994 63.100 0.083 0.000 0.776 90 P CB 0.458 32.179 31.700 0.035 0.000 0.876 91 R N 1.376 121.911 120.500 0.058 0.000 2.539 91 R HA 0.193 4.536 4.340 0.005 0.000 0.275 91 R C 1.481 177.798 176.300 0.027 0.000 1.077 91 R CA -0.275 55.846 56.100 0.035 0.000 1.097 91 R CB 0.084 30.393 30.300 0.015 0.000 1.018 91 R HN 0.466 nan 8.270 nan 0.000 0.483 92 S N 1.081 116.792 115.700 0.018 0.000 2.380 92 S HA -0.224 4.249 4.470 0.005 0.000 0.229 92 S C 1.910 176.515 174.600 0.007 0.000 1.043 92 S CA 2.134 60.341 58.200 0.012 0.000 1.038 92 S CB -0.216 62.986 63.200 0.002 0.000 0.872 92 S HN 0.831 nan 8.310 nan 0.000 0.456 93 S N 1.108 116.812 115.700 0.007 0.000 2.515 93 S HA 0.127 4.600 4.470 0.005 0.000 0.231 93 S C 1.562 176.166 174.600 0.006 0.000 0.987 93 S CA 0.226 58.431 58.200 0.008 0.000 0.936 93 S CB -0.615 62.593 63.200 0.013 0.000 0.766 93 S HN 0.538 nan 8.310 nan 0.000 0.528 94 I N 2.724 123.295 120.570 0.002 0.000 2.567 94 I HA -0.185 3.988 4.170 0.005 0.000 0.257 94 I C 2.317 178.413 176.117 -0.035 0.000 1.184 94 I CA 1.278 62.569 61.300 -0.015 0.000 1.451 94 I CB -0.349 37.640 38.000 -0.018 0.000 1.089 94 I HN 0.570 nan 8.210 nan 0.000 0.441 95 S N 1.178 116.864 115.700 -0.022 0.000 2.419 95 S HA -0.252 4.221 4.470 0.005 0.000 0.233 95 S C 1.901 176.483 174.600 -0.031 0.000 1.016 95 S CA 1.271 59.454 58.200 -0.027 0.000 0.974 95 S CB -0.544 62.647 63.200 -0.014 0.000 0.786 95 S HN 0.654 nan 8.310 nan 0.000 0.492 96 K N 1.967 122.355 120.400 -0.019 0.000 2.525 96 K HA 0.003 4.326 4.320 0.005 0.000 0.192 96 K C 0.703 177.290 176.600 -0.022 0.000 1.029 96 K CA 0.885 57.166 56.287 -0.009 0.000 1.029 96 K CB -0.405 32.102 32.500 0.013 0.000 0.814 96 K HN 0.544 nan 8.250 nan 0.000 0.503 97 T N -2.017 112.490 114.554 -0.077 0.000 2.927 97 T HA 0.380 4.733 4.350 0.005 0.000 0.286 97 T C -2.390 172.172 174.700 -0.231 0.000 1.040 97 T CA -1.842 60.139 62.100 -0.199 0.000 1.010 97 T CB 1.865 70.533 68.868 -0.333 0.000 1.177 97 T HN -0.148 nan 8.240 nan 0.000 0.546 98 P HA 0.309 nan 4.420 nan 0.000 0.256 98 P C -0.261 176.884 177.300 -0.257 0.000 1.384 98 P CA -0.185 62.763 63.100 -0.254 0.000 0.879 98 P CB -0.092 31.471 31.700 -0.229 0.000 1.403 99 L N 0.861 121.909 121.223 -0.291 0.000 2.325 99 L HA 0.500 4.843 4.340 0.005 0.000 0.279 99 L C 0.758 177.549 176.870 -0.132 0.000 1.054 99 L CA -0.645 54.071 54.840 -0.208 0.000 0.804 99 L CB 1.059 42.994 42.059 -0.207 0.000 1.200 99 L HN -0.180 nan 8.230 nan 0.000 0.436 100 R N 3.185 123.620 120.500 -0.109 0.000 2.651 100 R HA 0.427 4.770 4.340 0.005 0.000 0.278 100 R C -1.069 175.177 176.300 -0.090 0.000 1.010 100 R CA -0.852 55.195 56.100 -0.089 0.000 0.896 100 R CB 2.180 32.431 30.300 -0.082 0.000 1.211 100 R HN 0.573 nan 8.270 nan 0.000 0.456 101 L N 2.754 123.928 121.223 -0.082 0.000 2.485 101 L HA 0.049 4.392 4.340 0.005 0.000 0.279 101 L C 1.624 178.438 176.870 -0.094 0.000 1.124 101 L CA 0.155 54.943 54.840 -0.088 0.000 0.888 101 L CB 1.021 43.028 42.059 -0.087 0.000 1.217 101 L HN 0.882 nan 8.230 nan 0.000 0.464 102 A N 4.234 126.990 122.820 -0.107 0.000 1.927 102 A HA -0.230 4.093 4.320 0.005 0.000 0.220 102 A C 1.599 179.139 177.584 -0.074 0.000 1.185 102 A CA 2.165 54.144 52.037 -0.098 0.000 0.639 102 A CB -0.451 18.473 19.000 -0.127 0.000 0.820 102 A HN 0.922 nan 8.150 nan 0.000 0.451 103 N N -1.356 117.300 118.700 -0.073 0.000 2.276 103 N HA 0.101 4.844 4.740 0.005 0.000 0.212 103 N C 0.497 175.949 175.510 -0.097 0.000 1.127 103 N CA 1.034 54.043 53.050 -0.069 0.000 0.834 103 N CB 0.088 38.542 38.487 -0.054 0.000 1.014 103 N HN 0.302 nan 8.380 nan 0.000 0.491 104 S N -0.375 115.262 115.700 -0.106 0.000 2.859 104 S HA -0.209 4.264 4.470 0.005 0.000 0.245 104 S C 0.124 174.602 174.600 -0.204 0.000 1.352 104 S CA 1.431 59.550 58.200 -0.134 0.000 2.857 104 S CB -0.961 62.164 63.200 -0.125 0.000 1.421 104 S HN 0.500 nan 8.310 nan 0.000 0.495 105 I N 1.828 122.250 120.570 -0.247 0.000 2.499 105 I HA 0.475 4.648 4.170 0.005 0.000 0.288 105 I C 0.714 176.681 176.117 -0.251 0.000 1.048 105 I CA -0.154 60.928 61.300 -0.364 0.000 1.062 105 I CB 1.018 38.669 38.000 -0.580 0.000 1.238 105 I HN 0.480 nan 8.210 nan 0.000 0.426 106 G N 5.886 114.559 108.800 -0.212 0.000 2.365 106 G HA2 0.355 4.318 3.960 0.005 0.000 0.249 106 G HA3 0.355 4.318 3.960 0.005 0.000 0.249 106 G C -0.740 174.041 174.900 -0.198 0.000 1.288 106 G CA -0.165 44.832 45.100 -0.172 0.000 0.887 106 G HN 0.443 nan 8.290 nan 0.000 0.524 107 L N 4.308 125.426 121.223 -0.176 0.000 2.294 107 L HA 0.578 4.921 4.340 0.005 0.000 0.283 107 L C -0.411 176.330 176.870 -0.215 0.000 1.015 107 L CA -0.806 53.943 54.840 -0.152 0.000 0.831 107 L CB 1.019 43.047 42.059 -0.051 0.000 1.217 107 L HN 0.426 nan 8.230 nan 0.000 0.420 108 I N 4.871 125.240 120.570 -0.334 0.000 2.330 108 I HA 0.285 4.458 4.170 0.005 0.000 0.289 108 I C -0.195 175.747 176.117 -0.292 0.000 1.001 108 I CA -0.671 60.352 61.300 -0.462 0.000 1.193 108 I CB 1.100 38.543 38.000 -0.929 0.000 1.345 108 I HN 0.526 nan 8.210 nan 0.000 0.461 109 D N 4.419 124.743 120.400 -0.127 0.000 2.357 109 D HA 0.106 4.749 4.640 0.005 0.000 0.242 109 D C 1.074 177.419 176.300 0.075 0.000 1.153 109 D CA 0.002 54.001 54.000 -0.002 0.000 0.918 109 D CB 1.528 42.339 40.800 0.018 0.000 1.181 109 D HN 0.643 nan 8.370 nan 0.000 0.435 110 A N 1.814 124.700 122.820 0.110 0.000 1.948 110 A HA -0.148 4.175 4.320 0.005 0.000 0.220 110 A C 2.023 179.692 177.584 0.141 0.000 1.177 110 A CA 2.139 54.267 52.037 0.152 0.000 0.636 110 A CB -0.890 18.179 19.000 0.116 0.000 0.815 110 A HN 0.664 nan 8.150 nan 0.000 0.449 111 G N -2.514 106.354 108.800 0.112 0.000 2.534 111 G HA2 0.002 3.966 3.960 0.005 0.000 0.217 111 G HA3 0.002 3.966 3.960 0.005 0.000 0.217 111 G C 0.556 175.528 174.900 0.119 0.000 1.128 111 G CA 0.426 45.584 45.100 0.097 0.000 0.784 111 G HN 0.486 nan 8.290 nan 0.000 0.542 112 Y N 1.460 121.775 120.300 0.025 0.000 2.526 112 Y HA 0.287 4.841 4.550 0.005 0.000 0.330 112 Y C 1.221 177.149 175.900 0.046 0.000 1.156 112 Y CA -0.256 57.853 58.100 0.016 0.000 1.419 112 Y CB 0.746 39.193 38.460 -0.023 0.000 1.250 112 Y HN -0.089 nan 8.280 nan 0.000 0.540 113 R N 3.624 123.802 120.500 -0.536 0.000 2.531 113 R HA 0.220 4.564 4.340 0.005 0.000 0.316 113 R C 0.628 176.575 176.300 -0.587 0.000 0.955 113 R CA 0.368 56.226 56.100 -0.403 0.000 1.120 113 R CB 0.318 30.497 30.300 -0.200 0.000 1.361 113 R HN 0.838 nan 8.270 nan 0.000 0.534 114 G N 0.924 108.970 108.800 -1.257 0.000 2.651 114 G HA2 0.020 3.983 3.960 0.005 0.000 0.260 114 G HA3 0.020 3.983 3.960 0.005 0.000 0.260 114 G C -0.357 174.410 174.900 -0.221 0.000 1.216 114 G CA -0.384 44.287 45.100 -0.715 0.000 0.913 114 G HN 0.132 nan 8.290 nan 0.000 0.535 115 E N -1.047 119.165 120.200 0.020 0.000 2.442 115 E HA 0.053 4.406 4.350 0.005 0.000 0.262 115 E C 0.051 176.805 176.600 0.257 0.000 1.004 115 E CA -0.105 56.364 56.400 0.115 0.000 0.928 115 E CB 0.306 30.059 29.700 0.089 0.000 0.937 115 E HN 0.226 nan 8.360 nan 0.000 0.446 116 I N 5.087 125.780 120.570 0.205 0.000 2.474 116 I HA 0.219 4.392 4.170 0.005 0.000 0.287 116 I C 0.061 176.259 176.117 0.135 0.000 1.048 116 I CA -0.005 61.410 61.300 0.192 0.000 1.383 116 I CB 0.703 38.806 38.000 0.172 0.000 1.412 116 I HN 0.435 nan 8.210 nan 0.000 0.531 117 I N 5.001 125.633 120.570 0.104 0.000 2.656 117 I HA 0.523 4.696 4.170 0.005 0.000 0.292 117 I C -0.524 175.646 176.117 0.088 0.000 1.144 117 I CA -0.643 60.723 61.300 0.110 0.000 1.038 117 I CB 2.131 40.208 38.000 0.127 0.000 1.244 117 I HN 0.565 nan 8.210 nan 0.000 0.420 118 A N 4.309 127.180 122.820 0.086 0.000 2.303 118 A HA 0.838 5.161 4.320 0.005 0.000 0.320 118 A C -0.182 177.412 177.584 0.016 0.000 1.192 118 A CA -0.563 51.500 52.037 0.043 0.000 0.821 118 A CB 1.213 20.230 19.000 0.028 0.000 1.188 118 A HN 0.786 nan 8.150 nan 0.000 0.492 119 A N 3.514 126.313 122.820 -0.035 0.000 2.506 119 A HA 0.561 4.884 4.320 0.005 0.000 0.320 119 A C -0.306 177.140 177.584 -0.230 0.000 1.424 119 A CA -0.170 51.724 52.037 -0.240 0.000 1.044 119 A CB -0.641 18.229 19.000 -0.216 0.000 1.140 119 A HN 0.775 nan 8.150 nan 0.000 0.538 120 L N 2.809 123.899 121.223 -0.221 0.000 2.257 120 L HA 0.256 4.599 4.340 0.005 0.000 0.290 120 L C -0.630 176.135 176.870 -0.175 0.000 1.044 120 L CA -0.743 54.003 54.840 -0.155 0.000 0.810 120 L CB 1.087 43.094 42.059 -0.088 0.000 1.193 120 L HN 0.501 nan 8.230 nan 0.000 0.425 121 D N 2.574 122.884 120.400 -0.149 0.000 2.343 121 D HA 0.028 4.671 4.640 0.005 0.000 0.255 121 D C 0.076 176.315 176.300 -0.103 0.000 1.187 121 D CA 0.054 53.980 54.000 -0.123 0.000 0.875 121 D CB 0.805 41.543 40.800 -0.104 0.000 1.136 121 D HN 0.270 nan 8.370 nan 0.000 0.469 122 N N 1.050 119.702 118.700 -0.081 0.000 2.406 122 N HA 0.007 4.750 4.740 0.005 0.000 0.251 122 N C 0.669 176.144 175.510 -0.060 0.000 1.069 122 N CA -0.214 52.794 53.050 -0.069 0.000 0.947 122 N CB 0.584 39.064 38.487 -0.012 0.000 1.111 122 N HN 0.244 nan 8.380 nan 0.000 0.497 123 T N -0.575 113.934 114.554 -0.075 0.000 3.107 123 T HA 0.084 4.437 4.350 0.005 0.000 0.249 123 T C 0.836 175.513 174.700 -0.039 0.000 1.096 123 T CA -0.268 61.799 62.100 -0.056 0.000 1.012 123 T CB -0.345 68.486 68.868 -0.062 0.000 0.977 123 T HN 0.379 nan 8.240 nan 0.000 0.527 124 S N 0.296 115.977 115.700 -0.031 0.000 2.672 124 S HA 0.337 4.810 4.470 0.005 0.000 0.276 124 S C 0.377 174.983 174.600 0.010 0.000 1.207 124 S CA -0.686 57.510 58.200 -0.007 0.000 1.002 124 S CB 1.266 64.469 63.200 0.005 0.000 0.998 124 S HN 0.070 nan 8.310 nan 0.000 0.542 125 D N 0.432 120.840 120.400 0.014 0.000 2.347 125 D HA 0.111 4.754 4.640 0.005 0.000 0.215 125 D C 0.287 176.606 176.300 0.031 0.000 0.976 125 D CA 0.615 54.626 54.000 0.018 0.000 0.884 125 D CB 0.154 40.962 40.800 0.013 0.000 0.915 125 D HN 0.414 nan 8.370 nan 0.000 0.526 126 Q N 0.017 119.846 119.800 0.047 0.000 2.301 126 Q HA 0.258 4.601 4.340 0.005 0.000 0.267 126 Q C -0.121 175.941 176.000 0.104 0.000 1.035 126 Q CA -0.779 55.063 55.803 0.066 0.000 0.856 126 Q CB 2.289 31.065 28.738 0.063 0.000 1.337 126 Q HN 0.200 nan 8.270 nan 0.000 0.450 127 E N 0.453 120.722 120.200 0.115 0.000 2.458 127 E HA 0.064 4.417 4.350 0.005 0.000 0.264 127 E C -1.002 175.758 176.600 0.266 0.000 1.097 127 E CA 0.466 56.962 56.400 0.162 0.000 0.973 127 E CB 0.374 30.174 29.700 0.166 0.000 0.963 127 E HN 0.539 nan 8.360 nan 0.000 0.451 128 Y N 1.160 121.553 120.300 0.155 0.000 2.386 128 Y HA 0.207 4.760 4.550 0.006 0.000 0.334 128 Y C -0.987 175.061 175.900 0.246 0.000 1.002 128 Y CA -0.571 57.635 58.100 0.175 0.000 1.068 128 Y CB 1.160 39.662 38.460 0.070 0.000 1.203 128 Y HN 0.493 nan 8.280 nan 0.000 0.443 129 H N 7.088 125.790 119.070 -0.613 0.000 2.489 129 H HA 0.507 5.066 4.556 0.005 0.000 0.322 129 H C -0.315 174.795 175.328 -0.363 0.000 1.091 129 H CA -0.803 55.032 56.048 -0.355 0.000 1.291 129 H CB 1.664 31.267 29.762 -0.264 0.000 1.436 129 H HN 0.660 nan 8.280 nan 0.000 0.480 130 I N -0.196 120.374 120.570 0.000 0.000 2.603 130 I HA 0.597 4.770 4.170 0.005 0.000 0.300 130 I C -1.094 175.042 176.117 0.031 0.000 1.017 130 I CA -1.217 60.113 61.300 0.051 0.000 1.098 130 I CB 1.982 40.056 38.000 0.123 0.000 1.279 130 I HN 0.190 nan 8.210 nan 0.000 0.437 131 K N 3.378 123.801 120.400 0.037 0.000 2.318 131 K HA 0.408 4.731 4.320 0.005 0.000 0.249 131 K C -0.870 175.750 176.600 0.033 0.000 0.942 131 K CA -0.936 55.366 56.287 0.025 0.000 0.808 131 K CB 1.733 34.242 32.500 0.015 0.000 1.189 131 K HN 0.599 nan 8.250 nan 0.000 0.428 132 K N 1.561 121.971 120.400 0.017 0.000 2.550 132 K HA -0.179 4.144 4.320 0.005 0.000 0.280 132 K C -0.428 176.175 176.600 0.005 0.000 0.987 132 K CA 1.276 57.568 56.287 0.008 0.000 1.048 132 K CB -0.132 32.356 32.500 -0.019 0.000 0.879 132 K HN 0.694 nan 8.250 nan 0.000 0.491 133 N N 0.832 119.545 118.700 0.022 0.000 2.967 133 N HA -0.193 4.550 4.740 0.005 0.000 0.212 133 N C -1.168 174.437 175.510 0.159 0.000 0.884 133 N CA 1.342 54.426 53.050 0.058 0.000 1.030 133 N CB -0.981 37.469 38.487 -0.061 0.000 1.018 133 N HN 0.700 nan 8.380 nan 0.000 0.596 134 D N 1.258 121.723 120.400 0.109 0.000 2.548 134 D HA 0.062 4.705 4.640 0.005 0.000 0.231 134 D C 0.280 176.643 176.300 0.104 0.000 1.142 134 D CA 0.913 54.973 54.000 0.100 0.000 0.866 134 D CB 0.429 41.284 40.800 0.091 0.000 1.190 134 D HN 0.163 nan 8.370 nan 0.000 0.469 135 K N 2.584 123.017 120.400 0.055 0.000 2.579 135 K HA 0.260 4.583 4.320 0.005 0.000 0.225 135 K C 0.358 176.962 176.600 0.007 0.000 0.992 135 K CA -0.242 56.040 56.287 -0.009 0.000 1.018 135 K CB 0.889 33.348 32.500 -0.069 0.000 1.249 135 K HN 0.261 nan 8.250 nan 0.000 0.489 136 L N 1.195 122.432 121.223 0.023 0.000 2.590 136 L HA 0.232 4.575 4.340 0.005 0.000 0.227 136 L C 0.164 177.048 176.870 0.023 0.000 1.099 136 L CA 0.047 54.904 54.840 0.029 0.000 0.872 136 L CB 0.883 42.967 42.059 0.042 0.000 1.088 136 L HN 0.189 nan 8.230 nan 0.000 0.479 137 V N -0.354 119.573 119.914 0.021 0.000 3.087 137 V HA 0.368 4.491 4.120 0.005 0.000 0.306 137 V C -1.546 174.569 176.094 0.036 0.000 1.187 137 V CA -0.577 61.745 62.300 0.038 0.000 0.999 137 V CB 2.605 34.453 31.823 0.041 0.000 1.049 137 V HN 0.287 nan 8.190 nan 0.000 0.431 138 Q N 3.034 122.875 119.800 0.069 0.000 2.377 138 Q HA 0.704 5.047 4.340 0.005 0.000 0.279 138 Q C -2.034 174.027 176.000 0.102 0.000 1.049 138 Q CA -0.999 54.839 55.803 0.057 0.000 0.825 138 Q CB 2.536 31.288 28.738 0.024 0.000 1.401 138 Q HN 0.399 nan 8.270 nan 0.000 0.404 139 L N 2.013 123.285 121.223 0.081 0.000 2.349 139 L HA 0.617 4.960 4.340 0.005 0.000 0.275 139 L C -0.299 176.617 176.870 0.077 0.000 1.115 139 L CA -0.246 54.671 54.840 0.128 0.000 0.820 139 L CB 1.527 43.635 42.059 0.083 0.000 1.135 139 L HN 0.623 nan 8.230 nan 0.000 0.445 140 V N 1.248 121.236 119.914 0.124 0.000 2.971 140 V HA 0.674 4.798 4.120 0.005 0.000 0.309 140 V C -0.400 175.740 176.094 0.077 0.000 1.130 140 V CA -0.566 61.749 62.300 0.025 0.000 0.964 140 V CB 2.288 33.999 31.823 -0.187 0.000 1.029 140 V HN 0.739 nan 8.190 nan 0.000 0.427 141 S N 3.190 118.914 115.700 0.040 0.000 2.565 141 S HA 0.437 4.910 4.470 0.005 0.000 0.274 141 S C 0.694 175.342 174.600 0.080 0.000 1.309 141 S CA -0.191 58.068 58.200 0.099 0.000 1.043 141 S CB 0.355 63.603 63.200 0.080 0.000 0.939 141 S HN 0.707 nan 8.310 nan 0.000 0.504 142 F N 2.526 122.555 119.950 0.131 0.000 2.147 142 F HA -0.163 4.366 4.527 0.003 0.000 0.301 142 F C 2.887 178.731 175.800 0.073 0.000 1.084 142 F CA 2.071 60.137 58.000 0.110 0.000 1.268 142 F CB -0.879 38.178 39.000 0.096 0.000 1.009 142 F HN 0.790 nan 8.300 nan 0.000 0.486 143 T N -2.973 111.719 114.554 0.230 0.000 3.072 143 T HA 0.157 4.510 4.350 0.005 0.000 0.266 143 T C 1.881 176.625 174.700 0.072 0.000 1.127 143 T CA 0.741 62.922 62.100 0.134 0.000 1.107 143 T CB -0.604 68.322 68.868 0.097 0.000 0.910 143 T HN 0.546 nan 8.240 nan 0.000 0.513 144 G N 2.155 110.978 108.800 0.039 0.000 2.166 144 G HA2 -0.310 3.653 3.960 0.005 0.000 0.260 144 G HA3 -0.310 3.653 3.960 0.005 0.000 0.260 144 G C -0.100 174.790 174.900 -0.018 0.000 0.986 144 G CA 0.444 45.531 45.100 -0.021 0.000 0.683 144 G HN 1.081 nan 8.290 nan 0.000 0.527 145 E N 0.511 120.715 120.200 0.006 0.000 2.392 145 E HA 0.439 4.792 4.350 0.005 0.000 0.259 145 E C -2.354 174.243 176.600 -0.005 0.000 1.108 145 E CA -1.902 54.500 56.400 0.003 0.000 0.916 145 E CB 0.582 30.290 29.700 0.013 0.000 0.989 145 E HN 0.136 nan 8.360 nan 0.000 0.432 146 P HA -0.038 nan 4.420 nan 0.000 0.264 146 P C -0.734 176.590 177.300 0.039 0.000 1.179 146 P CA 0.488 63.592 63.100 0.007 0.000 0.763 146 P CB 0.345 32.049 31.700 0.007 0.000 0.806 147 L N 2.030 123.308 121.223 0.093 0.000 2.334 147 L HA 0.468 4.811 4.340 0.005 0.000 0.276 147 L C 0.613 177.619 176.870 0.227 0.000 1.014 147 L CA -0.433 54.492 54.840 0.141 0.000 0.815 147 L CB 1.873 44.040 42.059 0.180 0.000 1.268 147 L HN 0.466 nan 8.230 nan 0.000 0.428 148 S N 1.858 117.670 115.700 0.188 0.000 2.638 148 S HA 0.864 5.337 4.470 0.005 0.000 0.302 148 S C -0.815 173.884 174.600 0.165 0.000 1.096 148 S CA -0.659 57.674 58.200 0.221 0.000 0.953 148 S CB 2.321 65.693 63.200 0.287 0.000 1.107 148 S HN 0.473 nan 8.310 nan 0.000 0.503 149 F N -1.244 118.630 119.950 -0.127 0.000 2.628 149 F HA 0.788 5.317 4.527 0.005 0.000 0.309 149 F C -1.179 174.558 175.800 -0.105 0.000 1.108 149 F CA -1.016 56.788 58.000 -0.326 0.000 0.971 149 F CB 0.989 39.791 39.000 -0.331 0.000 1.279 149 F HN 0.704 nan 8.300 nan 0.000 0.441 150 E N 3.804 123.942 120.200 -0.104 0.000 2.221 150 E HA 0.646 4.999 4.350 0.005 0.000 0.268 150 E C -1.156 175.494 176.600 0.083 0.000 0.933 150 E CA -1.105 55.272 56.400 -0.037 0.000 0.809 150 E CB 2.550 32.281 29.700 0.051 0.000 1.190 150 E HN 0.653 nan 8.360 nan 0.000 0.406 151 L N 1.504 122.784 121.223 0.095 0.000 2.375 151 L HA 0.601 4.944 4.340 0.005 0.000 0.271 151 L C -0.340 176.555 176.870 0.042 0.000 1.107 151 L CA -0.912 53.982 54.840 0.090 0.000 0.806 151 L CB 1.030 43.164 42.059 0.125 0.000 1.146 151 L HN 0.373 nan 8.230 nan 0.000 0.447 152 V N 1.241 121.170 119.914 0.025 0.000 3.147 152 V HA 0.148 4.271 4.120 0.005 0.000 0.299 152 V C 0.081 176.180 176.094 0.009 0.000 1.302 152 V CA -0.557 61.752 62.300 0.014 0.000 1.015 152 V CB 2.647 34.473 31.823 0.006 0.000 1.086 152 V HN 0.760 nan 8.190 nan 0.000 0.437 153 E N 1.797 122.002 120.200 0.008 0.000 2.318 153 E HA 0.091 4.444 4.350 0.005 0.000 0.193 153 E C 0.378 176.978 176.600 -0.000 0.000 0.998 153 E CA 0.594 56.998 56.400 0.006 0.000 0.859 153 E CB 0.619 30.324 29.700 0.008 0.000 0.812 153 E HN 0.832 nan 8.360 nan 0.000 0.492 154 E N -0.585 119.614 120.200 -0.003 0.000 2.422 154 E HA 0.306 4.660 4.350 0.005 0.000 0.280 154 E C -1.188 175.406 176.600 -0.009 0.000 1.091 154 E CA -0.558 55.836 56.400 -0.009 0.000 0.849 154 E CB 0.573 30.268 29.700 -0.007 0.000 1.353 154 E HN -0.136 nan 8.360 nan 0.000 0.449 155 L N 0.687 121.901 121.223 -0.015 0.000 2.352 155 L HA 0.521 4.864 4.340 0.005 0.000 0.269 155 L C 0.299 177.164 176.870 -0.008 0.000 1.034 155 L CA -0.200 54.632 54.840 -0.013 0.000 0.806 155 L CB 1.207 43.253 42.059 -0.021 0.000 1.244 155 L HN 0.891 nan 8.230 nan 0.000 0.447 156 D N 0.786 121.185 120.400 -0.002 0.000 2.346 156 D HA 0.232 4.875 4.640 0.005 0.000 0.260 156 D C 0.370 176.668 176.300 -0.003 0.000 1.252 156 D CA -0.089 53.912 54.000 0.001 0.000 0.895 156 D CB 0.381 nan 40.800 nan 0.000 1.097 156 D HN 0.819 nan 8.370 nan 0.000 0.489 157 E N -0.153 120.043 120.200 -0.007 0.000 2.702 157 E HA 0.254 4.607 4.350 0.005 0.000 0.225 157 E C 0.539 177.134 176.600 -0.009 0.000 0.942 157 E CA 0.494 56.886 56.400 -0.013 0.000 1.210 157 E CB 1.666 31.351 29.700 -0.025 0.000 1.143 157 E HN 0.646 nan 8.360 nan 0.000 0.544 158 T N 0.543 115.094 114.554 -0.005 0.000 3.077 158 T HA 0.680 5.033 4.350 0.005 0.000 0.359 158 T C -0.174 174.526 174.700 -0.001 0.000 1.108 158 T CA 0.323 62.420 62.100 -0.004 0.000 1.170 158 T CB 0.732 nan 68.868 nan 0.000 1.045 158 T HN 0.105 nan 8.240 nan 0.000 0.505 159 S N 0.000 115.700 115.700 0.001 0.000 2.498 159 S HA 0.000 4.473 4.470 0.005 0.000 0.327 159 S CA 0.000 nan 58.200 nan 0.000 1.107 159 S CB 0.000 nan 63.200 nan 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517