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 2ja6_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 N N 1.026 119.730 118.700 0.007 0.000 2.545 3 N HA 0.638 5.378 4.740 -0.000 0.000 0.289 3 N C -0.685 174.839 175.510 0.023 0.000 1.279 3 N CA -0.233 52.828 53.050 0.018 0.000 0.824 3 N CB 1.936 40.443 38.487 0.032 0.000 1.395 3 N HN 0.197 nan 8.380 nan 0.000 0.526 4 T N 0.494 115.070 114.554 0.037 0.000 2.884 4 T HA 0.527 4.877 4.350 -0.000 0.000 0.277 4 T C 1.079 175.829 174.700 0.083 0.000 0.976 4 T CA -0.351 61.780 62.100 0.051 0.000 0.956 4 T CB 0.808 69.709 68.868 0.054 0.000 1.113 4 T HN 0.300 nan 8.240 nan 0.000 0.554 5 L N -0.267 121.029 121.223 0.122 0.000 3.520 5 L HA 0.506 4.846 4.340 -0.000 0.000 0.323 5 L C -0.909 176.141 176.870 0.300 0.000 1.246 5 L CA -0.051 54.893 54.840 0.172 0.000 1.085 5 L CB 0.635 42.788 42.059 0.156 0.000 1.477 5 L HN 0.484 nan 8.230 nan 0.000 0.624 6 F N 0.150 120.138 119.950 0.064 0.000 2.662 6 F HA 0.438 4.965 4.527 -0.000 0.000 0.319 6 F C -2.045 173.813 175.800 0.096 0.000 1.079 6 F CA -0.833 57.219 58.000 0.087 0.000 1.062 6 F CB 1.384 40.420 39.000 0.061 0.000 1.299 6 F HN -0.228 nan 8.300 nan 0.000 0.487 7 D N 4.425 124.458 120.400 -0.612 0.000 2.964 7 D HA 0.468 5.108 4.640 -0.000 0.000 0.234 7 D C -1.818 174.156 176.300 -0.542 0.000 1.223 7 D CA 0.222 54.003 54.000 -0.364 0.000 0.889 7 D CB 2.484 43.183 40.800 -0.168 0.000 1.609 7 D HN 0.706 nan 8.370 nan 0.000 0.523 8 D N 1.775 122.028 120.400 -0.245 0.000 2.913 8 D HA 0.273 4.913 4.640 -0.000 0.000 0.293 8 D C -1.309 174.955 176.300 -0.061 0.000 1.238 8 D CA -0.345 53.508 54.000 -0.244 0.000 0.738 8 D CB 1.378 41.930 40.800 -0.413 0.000 1.254 8 D HN 0.313 nan 8.370 nan 0.000 0.429 9 I N 1.445 121.863 120.570 -0.252 0.000 2.545 9 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 9 I C -0.830 175.135 176.117 -0.254 0.000 1.040 9 I CA -0.650 60.616 61.300 -0.056 0.000 1.068 9 I CB 1.585 39.562 38.000 -0.038 0.000 1.251 9 I HN 0.182 nan 8.210 nan 0.000 0.424 10 F N 2.546 122.530 119.950 0.057 0.000 2.611 10 F HA 0.559 5.086 4.527 0.000 0.000 0.324 10 F C -0.100 175.728 175.800 0.048 0.000 1.061 10 F CA -0.809 57.224 58.000 0.055 0.000 0.954 10 F CB 1.521 40.559 39.000 0.062 0.000 1.301 10 F HN 0.314 nan 8.300 nan 0.000 0.482 11 Q N 0.931 120.875 119.800 0.239 0.000 2.330 11 Q HA 0.562 4.902 4.340 -0.000 0.000 0.269 11 Q C -1.568 174.509 176.000 0.128 0.000 1.022 11 Q CA -0.788 55.100 55.803 0.142 0.000 0.796 11 Q CB 2.219 31.009 28.738 0.087 0.000 1.271 11 Q HN 0.572 nan 8.270 nan 0.000 0.450 12 V N 3.925 123.897 119.914 0.097 0.000 2.409 12 V HA -0.050 4.070 4.120 -0.000 0.000 0.270 12 V C 1.411 177.537 176.094 0.053 0.000 1.019 12 V CA 0.903 63.245 62.300 0.069 0.000 1.066 12 V CB 0.318 32.173 31.823 0.053 0.000 1.021 12 V HN 0.977 nan 8.190 nan 0.000 0.476 13 S N 3.260 118.990 115.700 0.051 0.000 2.371 13 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 13 S C 0.590 175.207 174.600 0.029 0.000 1.029 13 S CA 0.801 59.025 58.200 0.039 0.000 0.978 13 S CB 0.196 63.419 63.200 0.039 0.000 0.833 13 S HN 0.830 nan 8.310 nan 0.000 0.466 14 E N -0.773 119.444 120.200 0.027 0.000 2.400 14 E HA 0.476 4.826 4.350 -0.000 0.000 0.285 14 E C -2.169 174.445 176.600 0.022 0.000 1.005 14 E CA -0.621 55.792 56.400 0.022 0.000 0.816 14 E CB 2.106 31.817 29.700 0.018 0.000 1.220 14 E HN 0.090 nan 8.360 nan 0.000 0.426 15 V N 2.882 122.809 119.914 0.021 0.000 2.483 15 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 15 V C -0.690 175.418 176.094 0.024 0.000 1.035 15 V CA -0.399 61.916 62.300 0.024 0.000 0.896 15 V CB 1.726 33.562 31.823 0.021 0.000 0.986 15 V HN 0.705 nan 8.190 nan 0.000 0.447 16 D N 5.827 126.246 120.400 0.032 0.000 2.593 16 D HA 0.550 5.190 4.640 -0.000 0.000 0.251 16 D C -2.793 173.530 176.300 0.040 0.000 1.140 16 D CA -1.536 52.480 54.000 0.027 0.000 0.855 16 D CB 2.865 43.676 40.800 0.018 0.000 1.267 16 D HN 0.327 nan 8.370 nan 0.000 0.532 17 P HA 0.308 nan 4.420 nan 0.000 0.217 17 P C -0.091 177.204 177.300 -0.008 0.000 1.793 17 P CA -0.550 62.578 63.100 0.045 0.000 1.236 17 P CB 1.024 32.753 31.700 0.049 0.000 1.614 18 G N 3.160 111.913 108.800 -0.080 0.000 3.209 18 G HA2 0.122 4.082 3.960 -0.000 0.000 0.274 18 G HA3 0.122 4.082 3.960 -0.000 0.000 0.274 18 G C 0.531 175.266 174.900 -0.275 0.000 0.850 18 G CA -0.558 44.438 45.100 -0.173 0.000 1.907 18 G HN 0.412 nan 8.290 nan 0.000 0.591 19 R N -0.329 120.104 120.500 -0.111 0.000 3.532 19 R HA -0.182 4.158 4.340 -0.000 0.000 0.284 19 R C -0.786 175.578 176.300 0.106 0.000 1.140 19 R CA 0.762 56.834 56.100 -0.047 0.000 0.768 19 R CB -2.305 27.939 30.300 -0.093 0.000 1.252 19 R HN 0.687 nan 8.270 nan 0.000 0.454 20 Y N -0.036 120.271 120.300 0.011 0.000 2.658 20 Y HA 0.158 4.708 4.550 -0.000 0.000 0.362 20 Y C 0.934 176.842 175.900 0.013 0.000 1.017 20 Y CA -1.284 56.824 58.100 0.014 0.000 1.134 20 Y CB 0.682 39.154 38.460 0.019 0.000 1.144 20 Y HN 0.063 nan 8.280 nan 0.000 0.655 21 N N 1.282 120.077 118.700 0.158 0.000 2.202 21 N HA -0.242 4.498 4.740 -0.000 0.000 0.197 21 N C 0.670 176.212 175.510 0.055 0.000 0.995 21 N CA 1.679 54.778 53.050 0.081 0.000 0.894 21 N CB 0.037 38.557 38.487 0.053 0.000 1.010 21 N HN 0.541 nan 8.380 nan 0.000 0.453 22 K N -0.448 119.975 120.400 0.038 0.000 2.469 22 K HA 0.330 4.650 4.320 -0.000 0.000 0.204 22 K C -0.788 175.821 176.600 0.014 0.000 1.047 22 K CA -0.024 56.269 56.287 0.011 0.000 1.072 22 K CB 1.675 34.164 32.500 -0.019 0.000 0.863 22 K HN -0.146 nan 8.250 nan 0.000 0.530 23 V N 0.798 120.742 119.914 0.050 0.000 2.852 23 V HA 0.237 4.357 4.120 -0.000 0.000 0.300 23 V C -1.108 175.085 176.094 0.165 0.000 1.205 23 V CA -0.951 61.393 62.300 0.074 0.000 0.940 23 V CB 2.023 33.840 31.823 -0.010 0.000 1.047 23 V HN 0.161 nan 8.190 nan 0.000 0.429 24 C N 3.427 122.812 119.300 0.141 0.000 2.707 24 C HA 0.699 5.159 4.460 -0.000 0.000 0.313 24 C C 0.079 175.141 174.990 0.119 0.000 1.209 24 C CA -0.893 58.207 59.018 0.136 0.000 1.635 24 C CB 2.098 29.893 27.740 0.092 0.000 2.206 24 C HN 0.976 nan 8.230 nan 0.000 0.485 25 R N 1.810 122.373 120.500 0.104 0.000 2.265 25 R HA 0.738 5.078 4.340 -0.000 0.000 0.319 25 R C -1.221 175.110 176.300 0.051 0.000 1.006 25 R CA -0.191 55.957 56.100 0.081 0.000 0.880 25 R CB 0.436 30.785 30.300 0.081 0.000 1.077 25 R HN 0.750 nan 8.270 nan 0.000 0.454 26 I N 3.120 123.710 120.570 0.034 0.000 2.562 26 I HA 0.274 4.444 4.170 -0.000 0.000 0.301 26 I C -0.442 175.674 176.117 -0.002 0.000 1.003 26 I CA -0.697 60.614 61.300 0.019 0.000 1.127 26 I CB 2.144 40.156 38.000 0.019 0.000 1.304 26 I HN 0.622 nan 8.210 nan 0.000 0.446 27 E N 4.991 125.195 120.200 0.006 0.000 2.255 27 E HA 0.652 5.002 4.350 -0.000 0.000 0.256 27 E C -1.179 175.437 176.600 0.025 0.000 0.887 27 E CA -0.521 55.881 56.400 0.003 0.000 0.782 27 E CB 2.225 31.931 29.700 0.011 0.000 1.214 27 E HN 0.649 nan 8.360 nan 0.000 0.417 28 A N 2.041 124.880 122.820 0.032 0.000 2.437 28 A HA 0.982 5.302 4.320 -0.000 0.000 0.288 28 A C -1.125 176.577 177.584 0.197 0.000 1.201 28 A CA -0.417 51.686 52.037 0.111 0.000 0.795 28 A CB 1.597 20.681 19.000 0.141 0.000 1.359 28 A HN 0.592 nan 8.150 nan 0.000 0.435 29 A N -0.688 122.295 122.820 0.272 0.000 2.486 29 A HA 0.806 5.126 4.320 -0.000 0.000 0.289 29 A C -0.189 177.527 177.584 0.220 0.000 1.176 29 A CA -0.003 52.190 52.037 0.261 0.000 0.757 29 A CB 1.078 20.150 19.000 0.121 0.000 1.337 29 A HN 1.654 nan 8.150 nan 0.000 0.423 30 S N -0.541 115.160 115.700 0.002 0.000 2.480 30 S HA 0.455 4.925 4.470 -0.000 0.000 0.286 30 S C 0.039 174.532 174.600 -0.180 0.000 1.180 30 S CA -0.197 57.803 58.200 -0.333 0.000 1.075 30 S CB 0.388 63.377 63.200 -0.352 0.000 0.996 30 S HN 0.615 nan 8.310 nan 0.000 0.487 31 T N 5.433 119.864 114.554 -0.205 0.000 4.099 31 T HA 0.300 4.650 4.350 -0.000 0.000 0.223 31 T C 0.240 174.868 174.700 -0.121 0.000 0.968 31 T CA -0.068 61.963 62.100 -0.115 0.000 0.966 31 T CB -0.573 68.243 68.868 -0.087 0.000 1.328 31 T HN 0.738 nan 8.240 nan 0.000 0.783 32 T N -0.118 114.367 114.554 -0.114 0.000 3.003 32 T HA 0.131 4.481 4.350 -0.000 0.000 0.111 32 T C -0.547 174.118 174.700 -0.057 0.000 0.684 32 T CA -0.765 61.276 62.100 -0.098 0.000 0.740 32 T CB 0.187 68.974 68.868 -0.136 0.000 1.818 32 T HN 0.115 nan 8.240 nan 0.000 0.285 33 Q N 2.423 122.204 119.800 -0.032 0.000 2.361 33 Q HA 0.191 4.531 4.340 -0.000 0.000 0.276 33 Q C -0.062 175.954 176.000 0.026 0.000 1.022 33 Q CA 0.382 56.197 55.803 0.020 0.000 0.898 33 Q CB 0.301 29.102 28.738 0.105 0.000 1.246 33 Q HN 0.373 nan 8.270 nan 0.000 0.410 34 D N 2.105 122.522 120.400 0.028 0.000 2.323 34 D HA -0.040 4.600 4.640 -0.000 0.000 0.239 34 D C 0.394 176.720 176.300 0.043 0.000 1.129 34 D CA 0.488 54.504 54.000 0.028 0.000 0.865 34 D CB 0.508 41.319 40.800 0.020 0.000 0.913 34 D HN 0.568 nan 8.370 nan 0.000 0.517 35 Q N -0.416 119.422 119.800 0.063 0.000 2.499 35 Q HA 0.077 4.417 4.340 -0.000 0.000 0.213 35 Q C 1.026 177.070 176.000 0.074 0.000 0.929 35 Q CA 0.082 55.925 55.803 0.066 0.000 0.904 35 Q CB 0.235 29.023 28.738 0.084 0.000 1.052 35 Q HN 0.105 nan 8.270 nan 0.000 0.589 36 C N 3.973 123.343 119.300 0.117 0.000 2.698 36 C HA 0.064 4.524 4.460 -0.000 0.000 0.394 36 C C 0.018 175.125 174.990 0.196 0.000 1.358 36 C CA 0.062 59.175 59.018 0.158 0.000 1.428 36 C CB -1.680 26.210 27.740 0.250 0.000 2.259 36 C HN 0.155 nan 8.230 nan 0.000 0.614 37 K N 3.984 124.462 120.400 0.129 0.000 2.166 37 K HA 0.781 5.101 4.320 -0.000 0.000 0.245 37 K C -0.853 175.792 176.600 0.075 0.000 0.967 37 K CA -0.764 55.595 56.287 0.120 0.000 0.863 37 K CB 1.666 34.190 32.500 0.041 0.000 1.107 37 K HN 0.442 nan 8.250 nan 0.000 0.436 38 L N 0.351 121.594 121.223 0.033 0.000 2.431 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 38 L C -1.448 175.354 176.870 -0.113 0.000 0.978 38 L CA 0.081 54.844 54.840 -0.128 0.000 0.822 38 L CB 2.521 44.353 42.059 -0.380 0.000 1.310 38 L HN 0.605 nan 8.230 nan 0.000 0.409 39 T N 5.812 120.288 114.554 -0.130 0.000 2.963 39 T HA 0.624 4.974 4.350 -0.000 0.000 0.328 39 T C -1.364 173.296 174.700 -0.067 0.000 1.048 39 T CA -0.159 61.895 62.100 -0.076 0.000 1.033 39 T CB 0.784 69.619 68.868 -0.055 0.000 1.010 39 T HN 0.481 nan 8.240 nan 0.000 0.469 40 L N 3.033 124.220 121.223 -0.060 0.000 2.436 40 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 40 L C -1.089 175.781 176.870 -0.000 0.000 0.974 40 L CA -0.480 54.338 54.840 -0.038 0.000 0.826 40 L CB 1.729 43.712 42.059 -0.128 0.000 1.291 40 L HN 0.391 nan 8.230 nan 0.000 0.406 41 D N 5.059 125.492 120.400 0.054 0.000 2.341 41 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 41 D C -0.460 175.871 176.300 0.052 0.000 1.106 41 D CA 0.571 54.621 54.000 0.082 0.000 0.905 41 D CB 1.782 42.659 40.800 0.129 0.000 1.202 41 D HN 0.454 nan 8.370 nan 0.000 0.426 42 I N 1.536 122.167 120.570 0.102 0.000 2.722 42 I HA 0.007 4.177 4.170 -0.000 0.000 0.292 42 I C -0.174 176.095 176.117 0.254 0.000 1.267 42 I CA -0.757 60.651 61.300 0.180 0.000 1.036 42 I CB 2.426 40.525 38.000 0.165 0.000 1.281 42 I HN 0.165 nan 8.210 nan 0.000 0.423 43 N N 5.863 124.772 118.700 0.348 0.000 2.410 43 N HA 0.022 4.762 4.740 -0.000 0.000 0.281 43 N C 0.110 175.712 175.510 0.154 0.000 1.241 43 N CA 0.196 53.346 53.050 0.167 0.000 0.998 43 N CB 0.788 39.300 38.487 0.041 0.000 1.376 43 N HN 0.374 nan 8.380 nan 0.000 0.490 44 V N 3.287 123.269 119.914 0.113 0.000 3.387 44 V HA 0.019 4.139 4.120 -0.000 0.000 0.353 44 V C 1.533 177.640 176.094 0.022 0.000 1.193 44 V CA 0.549 62.890 62.300 0.068 0.000 1.379 44 V CB -0.916 30.938 31.823 0.051 0.000 1.157 44 V HN 0.679 nan 8.190 nan 0.000 0.431 45 E N -0.177 120.031 120.200 0.014 0.000 2.467 45 E HA 0.176 4.526 4.350 -0.000 0.000 0.213 45 E C 1.572 178.163 176.600 -0.015 0.000 0.823 45 E CA 0.028 56.424 56.400 -0.006 0.000 1.233 45 E CB 0.506 30.199 29.700 -0.010 0.000 1.233 45 E HN 0.594 nan 8.360 nan 0.000 0.585 46 L N 0.192 121.398 121.223 -0.028 0.000 2.590 46 L HA 0.335 4.675 4.340 -0.000 0.000 0.227 46 L C 0.162 177.060 176.870 0.046 0.000 1.099 46 L CA 0.036 54.851 54.840 -0.041 0.000 0.872 46 L CB 0.598 42.577 42.059 -0.134 0.000 1.088 46 L HN 0.047 nan 8.230 nan 0.000 0.479 47 F N 1.421 121.304 119.950 -0.110 0.000 3.020 47 F HA 0.469 4.996 4.527 -0.000 0.000 0.389 47 F C -2.783 173.047 175.800 0.050 0.000 1.265 47 F CA -2.022 55.963 58.000 -0.024 0.000 1.195 47 F CB 0.460 39.453 39.000 -0.010 0.000 2.250 47 F HN -0.212 nan 8.300 nan 0.000 0.627 48 P HA 0.205 nan 4.420 nan 0.000 0.270 48 P C -1.134 175.900 177.300 -0.444 0.000 1.216 48 P CA 0.127 63.079 63.100 -0.247 0.000 0.788 48 P CB 0.898 32.502 31.700 -0.159 0.000 0.883 49 V N 0.349 120.123 119.914 -0.232 0.000 2.789 49 V HA 0.588 4.708 4.120 -0.000 0.000 0.300 49 V C -0.358 175.687 176.094 -0.082 0.000 1.184 49 V CA -0.675 61.509 62.300 -0.193 0.000 0.930 49 V CB 1.779 33.535 31.823 -0.111 0.000 1.041 49 V HN 0.716 nan 8.190 nan 0.000 0.430 50 A N 3.203 125.984 122.820 -0.066 0.000 2.330 50 A HA 0.981 5.301 4.320 -0.000 0.000 0.329 50 A C 0.390 177.969 177.584 -0.009 0.000 1.135 50 A CA -0.145 51.874 52.037 -0.030 0.000 0.817 50 A CB 1.457 20.438 19.000 -0.031 0.000 1.269 50 A HN 1.846 nan 8.150 nan 0.000 0.469 51 A N 1.021 123.842 122.820 0.001 0.000 2.587 51 A HA 0.385 4.705 4.320 -0.000 0.000 0.235 51 A C 0.429 178.023 177.584 0.016 0.000 1.044 51 A CA 0.970 53.014 52.037 0.012 0.000 0.754 51 A CB -0.691 18.316 19.000 0.011 0.000 0.968 51 A HN 1.216 nan 8.150 nan 0.000 0.509 52 Q N 0.917 120.734 119.800 0.028 0.000 2.397 52 Q HA -0.128 4.212 4.340 -0.000 0.000 0.352 52 Q C -1.018 175.003 176.000 0.035 0.000 1.363 52 Q CA 1.036 56.859 55.803 0.034 0.000 0.937 52 Q CB -0.972 27.781 28.738 0.025 0.000 1.084 52 Q HN 0.878 nan 8.270 nan 0.000 0.314 53 D N 0.055 120.486 120.400 0.052 0.000 2.570 53 D HA 0.267 4.907 4.640 -0.000 0.000 0.244 53 D C -0.268 176.086 176.300 0.088 0.000 1.178 53 D CA -0.342 53.693 54.000 0.059 0.000 0.881 53 D CB 1.523 42.353 40.800 0.051 0.000 1.453 53 D HN 0.275 nan 8.370 nan 0.000 0.447 54 S N 0.762 116.516 115.700 0.090 0.000 3.681 54 S HA 0.410 4.880 4.470 -0.000 0.000 0.203 54 S C 0.225 174.913 174.600 0.147 0.000 1.408 54 S CA -0.692 57.571 58.200 0.105 0.000 0.942 54 S CB -0.590 62.653 63.200 0.070 0.000 1.437 54 S HN 0.248 nan 8.310 nan 0.000 0.482 55 L N 2.268 123.608 121.223 0.194 0.000 2.371 55 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 55 L C 0.256 177.284 176.870 0.263 0.000 1.124 55 L CA -0.259 54.718 54.840 0.229 0.000 0.816 55 L CB 1.019 43.208 42.059 0.218 0.000 1.129 55 L HN 0.410 nan 8.230 nan 0.000 0.448 56 T N 2.314 117.005 114.554 0.229 0.000 2.893 56 T HA 0.362 4.712 4.350 -0.000 0.000 0.324 56 T C -0.104 174.754 174.700 0.262 0.000 1.082 56 T CA -0.426 61.823 62.100 0.249 0.000 0.983 56 T CB 1.100 70.072 68.868 0.174 0.000 1.005 56 T HN 0.151 nan 8.240 nan 0.000 0.475 57 V N 4.209 124.324 119.914 0.336 0.000 2.546 57 V HA 0.582 4.702 4.120 -0.000 0.000 0.284 57 V C 0.539 176.810 176.094 0.295 0.000 1.050 57 V CA -0.150 62.292 62.300 0.237 0.000 0.981 57 V CB 1.488 33.396 31.823 0.142 0.000 0.990 57 V HN 0.961 nan 8.190 nan 0.000 0.474 58 T N 4.483 119.134 114.554 0.161 0.000 2.812 58 T HA 0.715 5.065 4.350 -0.000 0.000 0.294 58 T C 0.053 174.803 174.700 0.083 0.000 1.159 58 T CA -0.358 61.836 62.100 0.157 0.000 1.008 58 T CB 2.128 71.013 68.868 0.029 0.000 1.289 58 T HN 0.382 nan 8.240 nan 0.000 0.514 59 I N -0.246 120.384 120.570 0.100 0.000 2.412 59 I HA 0.618 4.788 4.170 -0.000 0.000 0.300 59 I C -0.145 176.012 176.117 0.065 0.000 0.466 59 I CA -0.607 60.727 61.300 0.057 0.000 3.225 59 I CB -0.054 37.969 38.000 0.039 0.000 1.540 59 I HN 0.913 nan 8.210 nan 0.000 0.543 60 A N 1.322 124.200 122.820 0.096 0.000 2.490 60 A HA -0.096 4.224 4.320 -0.000 0.000 0.684 60 A C 0.036 177.668 177.584 0.080 0.000 0.174 60 A CA 0.324 52.405 52.037 0.073 0.000 0.057 60 A CB -1.282 17.731 19.000 0.022 0.000 3.963 60 A HN 1.037 nan 8.150 nan 0.000 0.547 61 S N 0.082 115.813 115.700 0.053 0.000 2.150 61 S HA 0.726 5.196 4.470 -0.000 0.000 0.171 61 S C -0.248 174.299 174.600 -0.089 0.000 1.620 61 S CA 0.784 59.021 58.200 0.061 0.000 1.190 61 S CB -0.145 63.134 63.200 0.132 0.000 1.102 61 S HN 2.597 nan 8.310 nan 0.000 0.464 62 S N 1.359 116.849 115.700 -0.351 0.000 2.991 62 S HA -0.006 4.464 4.470 -0.000 0.000 0.189 62 S C -0.344 174.019 174.600 -0.394 0.000 0.688 62 S CA -0.824 57.151 58.200 -0.374 0.000 0.751 62 S CB -1.657 61.454 63.200 -0.148 0.000 1.271 62 S HN 0.554 nan 8.310 nan 0.000 0.543 63 L N 2.419 123.276 121.223 -0.609 0.000 2.855 63 L HA 0.128 4.468 4.340 -0.000 0.000 0.257 63 L C 1.604 178.363 176.870 -0.185 0.000 1.206 63 L CA -0.166 54.463 54.840 -0.352 0.000 1.042 63 L CB -1.043 40.810 42.059 -0.342 0.000 1.321 63 L HN 0.602 nan 8.230 nan 0.000 0.417 64 N N 0.414 119.019 118.700 -0.158 0.000 2.335 64 N HA 0.263 5.003 4.740 -0.000 0.000 0.197 64 N C 0.712 176.189 175.510 -0.054 0.000 1.045 64 N CA 0.293 53.291 53.050 -0.086 0.000 0.928 64 N CB 0.395 38.839 38.487 -0.072 0.000 1.118 64 N HN 0.070 nan 8.380 nan 0.000 0.471 77 R N 1.185 121.748 120.500 0.105 0.000 1.113 77 R HA -0.101 4.239 4.340 -0.000 0.000 0.421 77 R C 0.356 176.735 176.300 0.132 0.000 1.359 77 R CA 0.484 56.642 56.100 0.097 0.000 1.299 77 R CB -0.961 29.386 30.300 0.079 0.000 3.643 77 R HN 0.757 nan 8.270 nan 0.000 0.496 78 S N 1.622 117.393 115.700 0.119 0.000 2.542 78 S HA -0.033 4.437 4.470 -0.000 0.000 0.287 78 S C 0.054 174.785 174.600 0.219 0.000 1.315 78 S CA 0.093 58.390 58.200 0.160 0.000 1.037 78 S CB 0.486 63.756 63.200 0.117 0.000 0.822 78 S HN 0.533 nan 8.310 nan 0.000 0.513 79 W N 3.111 124.448 121.300 0.062 0.000 2.335 79 W HA 0.490 5.150 4.660 -0.000 0.000 0.307 79 W C 0.040 176.593 176.519 0.055 0.000 1.117 79 W CA -1.025 56.364 57.345 0.073 0.000 1.228 79 W CB 0.661 30.173 29.460 0.086 0.000 1.240 79 W HN 0.655 nan 8.180 nan 0.000 0.468 80 R N 6.381 126.489 120.500 -0.653 0.000 2.500 80 R HA 0.337 4.677 4.340 -0.000 0.000 0.277 80 R C -1.732 173.781 176.300 -1.312 0.000 1.026 80 R CA -1.319 54.347 56.100 -0.724 0.000 1.058 80 R CB 0.679 30.757 30.300 -0.369 0.000 1.078 80 R HN 0.344 nan 8.270 nan 0.000 0.509 81 P HA 0.038 nan 4.420 nan 0.000 0.285 81 P C -1.681 175.423 177.300 -0.327 0.000 1.372 81 P CA -0.078 62.642 63.100 -0.634 0.000 0.764 81 P CB -0.431 31.100 31.700 -0.280 0.000 1.744 82 P HA 0.053 nan 4.420 nan 0.000 0.236 82 P C 0.397 177.645 177.300 -0.086 0.000 1.160 82 P CA 0.611 63.660 63.100 -0.085 0.000 0.688 82 P CB -0.137 31.543 31.700 -0.033 0.000 1.193 83 Q N -1.748 118.018 119.800 -0.056 0.000 2.454 83 Q HA -0.248 4.092 4.340 -0.000 0.000 0.167 83 Q C 1.404 177.382 176.000 -0.036 0.000 2.377 83 Q CA 1.395 57.169 55.803 -0.047 0.000 0.877 83 Q CB -2.499 26.203 28.738 -0.061 0.000 0.837 83 Q HN 0.505 nan 8.270 nan 0.000 0.783 84 A N 0.966 123.762 122.820 -0.041 0.000 2.176 84 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 84 A C 1.689 179.266 177.584 -0.011 0.000 1.327 84 A CA 1.137 53.158 52.037 -0.026 0.000 1.015 84 A CB -0.846 18.138 19.000 -0.027 0.000 0.818 84 A HN 0.596 nan 8.150 nan 0.000 0.500 85 G N -0.795 107.998 108.800 -0.011 0.000 2.448 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 85 G C 0.949 175.848 174.900 -0.002 0.000 1.127 85 G CA 1.097 46.196 45.100 -0.002 0.000 0.766 85 G HN 0.491 nan 8.290 nan 0.000 0.552 86 D N -1.089 119.307 120.400 -0.006 0.000 2.563 86 D HA 0.201 4.841 4.640 -0.000 0.000 0.237 86 D C 1.047 177.342 176.300 -0.008 0.000 1.282 86 D CA -0.231 53.766 54.000 -0.005 0.000 0.816 86 D CB 0.819 41.615 40.800 -0.006 0.000 1.066 86 D HN 0.193 nan 8.370 nan 0.000 0.501 87 R N -0.084 120.410 120.500 -0.010 0.000 2.730 87 R HA 0.405 4.745 4.340 -0.000 0.000 0.228 87 R C 0.665 176.960 176.300 -0.009 0.000 1.312 87 R CA -0.561 55.532 56.100 -0.013 0.000 1.093 87 R CB 0.716 31.003 30.300 -0.022 0.000 1.583 87 R HN -0.035 nan 8.270 nan 0.000 0.535 88 S N 0.175 115.868 115.700 -0.012 0.000 2.559 88 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 88 S C 0.134 174.733 174.600 -0.001 0.000 1.336 88 S CA -0.089 58.106 58.200 -0.009 0.000 1.037 88 S CB 0.195 63.384 63.200 -0.018 0.000 0.853 88 S HN 0.429 nan 8.310 nan 0.000 0.523 89 L N 0.635 121.862 121.223 0.008 0.000 2.367 89 L HA 0.312 4.652 4.340 -0.000 0.000 0.263 89 L C 0.720 177.617 176.870 0.044 0.000 1.533 89 L CA -0.459 54.396 54.840 0.026 0.000 0.761 89 L CB 0.331 42.409 42.059 0.032 0.000 0.943 89 L HN 0.917 nan 8.230 nan 0.000 0.526 90 A N -0.013 122.824 122.820 0.027 0.000 2.207 90 A HA -0.092 4.228 4.320 -0.000 0.000 0.205 90 A C 1.225 178.888 177.584 0.132 0.000 1.310 90 A CA 0.904 52.974 52.037 0.055 0.000 0.926 90 A CB -0.595 18.392 19.000 -0.022 0.000 0.778 90 A HN 0.692 nan 8.150 nan 0.000 0.497 91 D N -0.777 119.710 120.400 0.144 0.000 2.561 91 D HA -0.015 4.625 4.640 -0.000 0.000 0.232 91 D C -0.471 175.994 176.300 0.275 0.000 1.198 91 D CA -0.265 53.860 54.000 0.209 0.000 0.826 91 D CB -0.202 40.675 40.800 0.129 0.000 0.992 91 D HN 0.211 nan 8.370 nan 0.000 0.490 92 D N 0.524 121.096 120.400 0.287 0.000 2.403 92 D HA -0.032 4.608 4.640 -0.000 0.000 0.260 92 D C -0.305 175.889 176.300 -0.176 0.000 1.243 92 D CA 0.478 54.483 54.000 0.008 0.000 0.918 92 D CB -0.020 40.694 40.800 -0.143 0.000 0.939 92 D HN 0.403 nan 8.370 nan 0.000 0.507 93 Y N -0.722 119.582 120.300 0.006 0.000 2.876 93 Y HA 0.281 4.831 4.550 -0.000 0.000 0.318 93 Y C 1.217 177.109 175.900 -0.013 0.000 1.275 93 Y CA -1.196 56.900 58.100 -0.006 0.000 1.144 93 Y CB 0.689 39.135 38.460 -0.023 0.000 1.376 93 Y HN -0.301 nan 8.280 nan 0.000 0.589 94 D N -1.292 119.183 120.400 0.125 0.000 2.500 94 D HA 0.079 4.719 4.640 -0.000 0.000 0.217 94 D C -1.201 175.023 176.300 -0.127 0.000 1.159 94 D CA 0.522 54.534 54.000 0.020 0.000 0.828 94 D CB 0.913 41.770 40.800 0.094 0.000 1.039 94 D HN 0.458 nan 8.370 nan 0.000 0.512 95 Y N 1.020 121.131 120.300 -0.314 0.000 2.287 95 Y HA 0.314 4.864 4.550 -0.000 0.000 0.321 95 Y C -1.807 173.942 175.900 -0.251 0.000 1.173 95 Y CA -0.726 57.151 58.100 -0.371 0.000 1.124 95 Y CB 1.290 39.291 38.460 -0.765 0.000 1.201 95 Y HN -0.372 nan 8.280 nan 0.000 0.421 96 V N 7.213 127.255 119.914 0.212 0.000 2.380 96 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 96 V C -0.121 176.042 176.094 0.115 0.000 1.015 96 V CA -0.439 61.916 62.300 0.091 0.000 0.834 96 V CB 1.175 33.042 31.823 0.072 0.000 1.009 96 V HN 0.836 nan 8.190 nan 0.000 0.428 97 M N 3.352 122.943 119.600 -0.015 0.000 2.705 97 M HA 0.681 5.161 4.480 -0.000 0.000 0.272 97 M C -1.050 175.320 176.300 0.116 0.000 1.172 97 M CA -0.852 54.413 55.300 -0.059 0.000 0.901 97 M CB 1.802 34.091 32.600 -0.519 0.000 1.516 97 M HN 0.623 nan 8.290 nan 0.000 0.530 98 Y N -0.167 120.211 120.300 0.130 0.000 2.299 98 Y HA 0.588 5.138 4.550 0.000 0.000 0.318 98 Y C -1.150 174.961 175.900 0.352 0.000 1.205 98 Y CA -0.953 57.224 58.100 0.128 0.000 1.106 98 Y CB 0.894 39.110 38.460 -0.407 0.000 1.246 98 Y HN 0.695 nan 8.280 nan 0.000 0.415 99 G N 2.373 111.398 108.800 0.376 0.000 3.137 99 G HA2 0.691 4.651 3.960 -0.000 0.000 0.196 99 G HA3 0.691 4.651 3.960 -0.000 0.000 0.196 99 G C -1.279 173.446 174.900 -0.292 0.000 1.135 99 G CA -0.563 44.338 45.100 -0.332 0.000 0.803 99 G HN 0.557 nan 8.290 nan 0.000 0.619 100 T N -0.564 113.760 114.554 -0.383 0.000 2.864 100 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 100 T C -0.823 173.603 174.700 -0.457 0.000 1.166 100 T CA 0.117 62.052 62.100 -0.276 0.000 1.007 100 T CB 1.788 70.542 68.868 -0.191 0.000 1.219 100 T HN 1.145 nan 8.240 nan 0.000 0.506 101 A N 0.629 123.127 122.820 -0.536 0.000 2.318 101 A HA 0.721 5.041 4.320 -0.000 0.000 0.324 101 A C 0.125 177.663 177.584 -0.077 0.000 1.170 101 A CA -0.804 50.832 52.037 -0.668 0.000 0.810 101 A CB 0.366 18.677 19.000 -1.147 0.000 1.198 101 A HN 1.017 nan 8.150 nan 0.000 0.484 102 Y N 1.708 121.894 120.300 -0.190 0.000 2.284 102 Y HA 0.410 4.960 4.550 0.000 0.000 0.293 102 Y C 1.038 176.962 175.900 0.040 0.000 1.140 102 Y CA 0.118 58.169 58.100 -0.081 0.000 1.153 102 Y CB -0.054 38.338 38.460 -0.113 0.000 1.114 102 Y HN 0.486 nan 8.280 nan 0.000 0.521 103 K N -0.042 120.292 120.400 -0.110 0.000 2.238 103 K HA 0.392 4.712 4.320 -0.000 0.000 0.239 103 K C -1.966 174.765 176.600 0.218 0.000 0.987 103 K CA -1.005 55.325 56.287 0.073 0.000 0.857 103 K CB 1.326 33.759 32.500 -0.111 0.000 1.154 103 K HN 0.069 nan 8.250 nan 0.000 0.439 104 F N 1.710 121.655 119.950 -0.009 0.000 2.542 104 F HA 0.228 4.755 4.527 -0.000 0.000 0.323 104 F C 0.266 176.086 175.800 0.033 0.000 1.411 104 F CA -0.650 57.358 58.000 0.014 0.000 1.124 104 F CB 0.695 39.689 39.000 -0.009 0.000 1.331 104 F HN 0.566 nan 8.300 nan 0.000 0.560 105 E N 1.168 121.475 120.200 0.179 0.000 2.438 105 E HA -0.016 4.334 4.350 -0.000 0.000 0.261 105 E C -0.235 176.416 176.600 0.085 0.000 1.103 105 E CA 0.262 56.748 56.400 0.143 0.000 0.959 105 E CB 0.649 30.490 29.700 0.235 0.000 0.958 105 E HN 0.401 nan 8.360 nan 0.000 0.447 106 E N 2.581 122.821 120.200 0.066 0.000 2.489 106 E HA 0.165 4.515 4.350 -0.000 0.000 0.232 106 E C -1.075 175.544 176.600 0.030 0.000 0.990 106 E CA -0.427 55.999 56.400 0.043 0.000 0.768 106 E CB 1.245 30.972 29.700 0.044 0.000 1.270 106 E HN 0.292 nan 8.360 nan 0.000 0.423 107 V N 3.804 123.728 119.914 0.016 0.000 1.959 107 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 107 V C 0.364 176.465 176.094 0.012 0.000 1.613 107 V CA 0.208 62.515 62.300 0.011 0.000 1.566 107 V CB -2.016 29.803 31.823 -0.006 0.000 1.547 107 V HN 0.844 nan 8.190 nan 0.000 0.503 108 S N 2.099 117.809 115.700 0.017 0.000 3.548 108 S HA -0.270 4.200 4.470 -0.000 0.000 0.698 108 S C 0.502 175.112 174.600 0.016 0.000 2.212 108 S CA 0.809 59.019 58.200 0.016 0.000 2.310 108 S CB -0.551 62.657 63.200 0.015 0.000 0.322 108 S HN 0.923 nan 8.310 nan 0.000 1.416 109 K N 0.375 120.784 120.400 0.016 0.000 2.020 109 K HA -0.275 4.045 4.320 -0.000 0.000 0.142 109 K C -0.105 176.507 176.600 0.020 0.000 1.458 109 K CA 1.897 58.195 56.287 0.018 0.000 0.544 109 K CB -1.456 31.054 32.500 0.018 0.000 0.566 109 K HN 1.115 nan 8.250 nan 0.000 0.927 110 D N 1.588 122.002 120.400 0.023 0.000 3.133 110 D HA 0.277 4.917 4.640 -0.000 0.000 0.288 110 D C -0.579 175.734 176.300 0.022 0.000 1.346 110 D CA 0.012 54.027 54.000 0.026 0.000 0.934 110 D CB -0.203 40.617 40.800 0.033 0.000 1.042 110 D HN 0.246 nan 8.370 nan 0.000 0.506 111 L N 1.175 122.406 121.223 0.012 0.000 2.377 111 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 111 L C -0.337 176.524 176.870 -0.015 0.000 0.991 111 L CA -0.629 54.209 54.840 -0.004 0.000 0.851 111 L CB 1.915 43.972 42.059 -0.003 0.000 1.218 111 L HN 0.042 nan 8.230 nan 0.000 0.420 112 I N 3.027 123.576 120.570 -0.035 0.000 2.354 112 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 112 I C 0.055 176.102 176.117 -0.117 0.000 0.989 112 I CA -0.367 60.908 61.300 -0.043 0.000 1.188 112 I CB 1.936 39.931 38.000 -0.007 0.000 1.342 112 I HN 0.593 nan 8.210 nan 0.000 0.457 113 A N 6.817 129.553 122.820 -0.140 0.000 2.343 113 A HA 0.762 5.082 4.320 -0.000 0.000 0.316 113 A C -0.656 176.722 177.584 -0.343 0.000 1.104 113 A CA -0.557 51.326 52.037 -0.257 0.000 0.768 113 A CB 1.461 20.299 19.000 -0.269 0.000 1.213 113 A HN 0.531 nan 8.150 nan 0.000 0.456 114 V N 0.188 119.827 119.914 -0.458 0.000 2.581 114 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 114 V C -0.962 174.869 176.094 -0.437 0.000 1.041 114 V CA -0.917 61.056 62.300 -0.545 0.000 0.907 114 V CB 0.741 32.080 31.823 -0.807 0.000 0.994 114 V HN 0.668 nan 8.190 nan 0.000 0.442 115 Y N 2.923 122.955 120.300 -0.446 0.000 2.352 115 Y HA 0.749 5.299 4.550 -0.000 0.000 0.326 115 Y C -0.395 175.258 175.900 -0.412 0.000 1.166 115 Y CA -0.436 57.385 58.100 -0.466 0.000 1.182 115 Y CB 1.530 39.458 38.460 -0.886 0.000 1.216 115 Y HN 0.691 nan 8.280 nan 0.000 0.474 116 Y N -0.008 120.182 120.300 -0.184 0.000 2.545 116 Y HA 0.546 5.096 4.550 -0.000 0.000 0.348 116 Y C -0.460 175.450 175.900 0.016 0.000 1.002 116 Y CA -1.011 57.008 58.100 -0.135 0.000 1.039 116 Y CB 2.569 40.901 38.460 -0.213 0.000 1.271 116 Y HN 0.477 nan 8.280 nan 0.000 0.467 117 S N 2.618 118.243 115.700 -0.125 0.000 2.677 117 S HA 0.612 5.082 4.470 -0.000 0.000 0.283 117 S C -1.867 172.422 174.600 -0.518 0.000 1.159 117 S CA -0.506 57.596 58.200 -0.164 0.000 1.001 117 S CB 0.065 63.197 63.200 -0.114 0.000 1.032 117 S HN 0.409 nan 8.310 nan 0.000 0.487 118 F N 3.311 123.286 119.950 0.041 0.000 2.300 118 F HA 0.447 4.974 4.527 -0.000 0.000 0.364 118 F C 1.510 177.267 175.800 -0.071 0.000 1.090 118 F CA -0.416 57.569 58.000 -0.025 0.000 1.200 118 F CB 0.841 39.849 39.000 0.014 0.000 1.493 118 F HN 0.892 nan 8.300 nan 0.000 0.518 119 G N 1.410 110.174 108.800 -0.059 0.000 2.416 119 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.301 119 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.301 119 G C 1.118 175.994 174.900 -0.040 0.000 0.985 119 G CA 0.822 45.875 45.100 -0.079 0.000 0.934 119 G HN 1.541 nan 8.290 nan 0.000 0.513 120 G N -2.078 106.709 108.800 -0.021 0.000 2.421 120 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.188 120 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.188 120 G C 0.240 175.180 174.900 0.067 0.000 1.001 120 G CA -0.087 45.011 45.100 -0.002 0.000 0.693 120 G HN 1.062 nan 8.290 nan 0.000 0.479 121 L N 2.774 124.088 121.223 0.153 0.000 2.264 121 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 121 L C 0.909 177.973 176.870 0.324 0.000 1.039 121 L CA -0.705 54.270 54.840 0.225 0.000 0.829 121 L CB 1.060 43.264 42.059 0.242 0.000 1.211 121 L HN 0.063 nan 8.230 nan 0.000 0.427 122 L N 3.657 125.026 121.223 0.244 0.000 2.482 122 L HA 0.555 4.895 4.340 -0.000 0.000 0.242 122 L C 0.049 177.085 176.870 0.277 0.000 1.210 122 L CA -0.241 54.764 54.840 0.275 0.000 0.819 122 L CB 0.943 43.156 42.059 0.255 0.000 1.203 122 L HN 0.651 nan 8.230 nan 0.000 0.495 123 M N 0.715 120.457 119.600 0.238 0.000 2.569 123 M HA 0.370 4.850 4.480 -0.000 0.000 0.287 123 M C -1.973 174.318 176.300 -0.014 0.000 1.130 123 M CA -0.567 54.808 55.300 0.125 0.000 0.885 123 M CB 2.337 35.059 32.600 0.204 0.000 1.759 123 M HN 0.616 nan 8.290 nan 0.000 0.515 124 R N 3.204 123.612 120.500 -0.152 0.000 2.564 124 R HA 0.765 5.105 4.340 -0.000 0.000 0.284 124 R C -2.460 173.646 176.300 -0.323 0.000 1.031 124 R CA -0.649 55.238 56.100 -0.355 0.000 0.904 124 R CB 2.144 32.203 30.300 -0.402 0.000 1.199 124 R HN 0.706 nan 8.270 nan 0.000 0.443 125 L N 2.244 123.239 121.223 -0.381 0.000 2.362 125 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 125 L C -1.108 175.588 176.870 -0.291 0.000 1.002 125 L CA -0.284 54.362 54.840 -0.324 0.000 0.818 125 L CB 2.081 43.890 42.059 -0.417 0.000 1.298 125 L HN 0.727 nan 8.230 nan 0.000 0.420 126 E N 1.861 121.950 120.200 -0.186 0.000 2.275 126 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 126 E C -0.666 175.875 176.600 -0.099 0.000 0.882 126 E CA -0.021 56.292 56.400 -0.145 0.000 0.758 126 E CB 1.793 31.432 29.700 -0.101 0.000 1.195 126 E HN 0.812 nan 8.360 nan 0.000 0.419 127 G N 2.687 111.412 108.800 -0.125 0.000 2.667 127 G HA2 0.051 4.011 3.960 -0.000 0.000 0.081 127 G HA3 0.051 4.011 3.960 -0.000 0.000 0.081 127 G C -0.236 174.590 174.900 -0.124 0.000 1.105 127 G CA 0.277 45.305 45.100 -0.119 0.000 1.326 127 G HN 0.511 nan 8.290 nan 0.000 0.603 128 N N -1.487 117.070 118.700 -0.239 0.000 2.180 128 N HA -0.066 4.674 4.740 -0.000 0.000 0.221 128 N C 0.380 175.876 175.510 -0.024 0.000 1.456 128 N CA 0.745 53.739 53.050 -0.095 0.000 1.302 128 N CB -0.118 38.382 38.487 0.021 0.000 1.068 128 N HN 0.584 nan 8.380 nan 0.000 0.681 129 Y N 0.495 120.839 120.300 0.074 0.000 2.507 129 Y HA 0.543 5.093 4.550 -0.000 0.000 0.254 129 Y C 0.490 176.448 175.900 0.096 0.000 1.171 129 Y CA -0.437 57.709 58.100 0.078 0.000 1.238 129 Y CB -0.080 38.423 38.460 0.071 0.000 1.148 129 Y HN -0.136 nan 8.280 nan 0.000 0.525 130 R N 0.739 121.261 120.500 0.038 0.000 3.351 130 R HA 0.213 4.553 4.340 -0.000 0.000 0.296 130 R C 0.581 176.946 176.300 0.108 0.000 1.427 130 R CA -0.139 56.031 56.100 0.117 0.000 1.257 130 R CB -0.892 29.445 30.300 0.061 0.000 1.378 130 R HN 0.286 nan 8.270 nan 0.000 0.610 131 N N 0.581 119.348 118.700 0.112 0.000 2.149 131 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 131 N C 0.689 176.257 175.510 0.097 0.000 1.019 131 N CA 1.270 54.378 53.050 0.097 0.000 0.857 131 N CB 0.223 38.762 38.487 0.087 0.000 0.997 131 N HN 0.347 nan 8.380 nan 0.000 0.426 132 L N -0.112 121.173 121.223 0.103 0.000 3.122 132 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 132 L C 0.908 177.841 176.870 0.104 0.000 1.222 132 L CA -0.155 54.740 54.840 0.091 0.000 1.028 132 L CB 0.300 42.404 42.059 0.076 0.000 1.386 132 L HN -0.045 nan 8.230 nan 0.000 0.578 133 N N -0.560 118.217 118.700 0.129 0.000 2.646 133 N HA 0.059 4.799 4.740 -0.000 0.000 0.214 133 N C 0.533 176.133 175.510 0.150 0.000 1.042 133 N CA 0.254 53.390 53.050 0.143 0.000 0.925 133 N CB 0.376 38.974 38.487 0.184 0.000 1.383 133 N HN 0.104 nan 8.380 nan 0.000 0.439 134 N N 2.796 121.589 118.700 0.155 0.000 2.421 134 N HA 0.136 4.876 4.740 -0.000 0.000 0.260 134 N C 0.261 175.921 175.510 0.251 0.000 1.173 134 N CA 0.060 53.219 53.050 0.182 0.000 0.960 134 N CB 0.335 38.897 38.487 0.125 0.000 1.273 134 N HN 0.178 nan 8.380 nan 0.000 0.497 135 L N 2.410 123.764 121.223 0.219 0.000 2.348 135 L HA 0.016 4.356 4.340 -0.000 0.000 0.200 135 L C 1.586 178.613 176.870 0.261 0.000 1.154 135 L CA 0.405 55.353 54.840 0.180 0.000 0.856 135 L CB 0.297 42.439 42.059 0.138 0.000 1.297 135 L HN 0.388 nan 8.230 nan 0.000 0.550 136 K N -1.134 119.322 120.400 0.094 0.000 2.438 136 K HA 0.187 4.507 4.320 -0.000 0.000 0.206 136 K C 0.053 176.671 176.600 0.030 0.000 1.081 136 K CA -0.156 56.113 56.287 -0.030 0.000 1.053 136 K CB 0.841 33.074 32.500 -0.446 0.000 0.908 136 K HN 0.456 nan 8.250 nan 0.000 0.556 137 Q N 1.270 121.112 119.800 0.071 0.000 2.631 137 Q HA -0.026 4.314 4.340 -0.000 0.000 0.210 137 Q C 1.097 177.145 176.000 0.080 0.000 1.094 137 Q CA 0.254 56.097 55.803 0.067 0.000 1.055 137 Q CB 0.658 29.448 28.738 0.086 0.000 1.261 137 Q HN 0.183 nan 8.270 nan 0.000 0.615 138 E N 0.882 121.131 120.200 0.081 0.000 2.008 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 138 E C -0.249 176.486 176.600 0.225 0.000 0.986 138 E CA 0.181 56.633 56.400 0.087 0.000 0.807 138 E CB 0.085 29.831 29.700 0.077 0.000 0.766 138 E HN 0.467 nan 8.360 nan 0.000 0.450 139 N N 0.852 119.721 118.700 0.281 0.000 2.036 139 N HA -0.055 4.685 4.740 -0.000 0.000 0.288 139 N C -0.794 174.912 175.510 0.327 0.000 1.293 139 N CA 1.382 54.622 53.050 0.316 0.000 0.808 139 N CB 0.898 39.514 38.487 0.214 0.000 1.040 139 N HN 0.390 nan 8.380 nan 0.000 0.489 140 A N 3.008 126.043 122.820 0.358 0.000 1.794 140 A HA 0.153 4.473 4.320 -0.000 0.000 0.248 140 A C -1.362 176.493 177.584 0.452 0.000 1.467 140 A CA -0.729 51.568 52.037 0.434 0.000 1.390 140 A CB -0.639 18.746 19.000 0.643 0.000 1.000 140 A HN 0.427 nan 8.150 nan 0.000 0.703 141 Y N 0.179 120.530 120.300 0.084 0.000 2.411 141 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 141 Y C 0.516 176.446 175.900 0.051 0.000 1.186 141 Y CA -0.209 57.936 58.100 0.076 0.000 1.381 141 Y CB 0.686 39.099 38.460 -0.079 0.000 1.273 141 Y HN 0.613 nan 8.280 nan 0.000 0.546 142 L N 3.305 124.607 121.223 0.132 0.000 2.334 142 L HA 0.761 5.101 4.340 -0.000 0.000 0.270 142 L C -1.476 175.278 176.870 -0.194 0.000 1.018 142 L CA -0.743 54.044 54.840 -0.087 0.000 0.811 142 L CB 1.442 43.328 42.059 -0.289 0.000 1.271 142 L HN 0.491 nan 8.230 nan 0.000 0.443 143 L N 3.826 124.881 121.223 -0.280 0.000 2.466 143 L HA 0.633 4.973 4.340 -0.000 0.000 0.258 143 L C -1.091 175.631 176.870 -0.247 0.000 0.973 143 L CA -0.170 54.427 54.840 -0.406 0.000 0.826 143 L CB 1.958 43.435 42.059 -0.969 0.000 1.372 143 L HN 0.368 nan 8.230 nan 0.000 0.409 144 I N 1.777 122.270 120.570 -0.128 0.000 2.722 144 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 144 I C -0.865 175.314 176.117 0.102 0.000 1.161 144 I CA -0.682 60.593 61.300 -0.042 0.000 1.032 144 I CB 2.465 40.269 38.000 -0.327 0.000 1.244 144 I HN 0.710 nan 8.210 nan 0.000 0.421 145 R N 4.450 125.057 120.500 0.178 0.000 2.771 145 R HA 0.883 5.223 4.340 -0.000 0.000 0.274 145 R C -0.835 175.571 176.300 0.176 0.000 0.987 145 R CA -0.867 55.316 56.100 0.139 0.000 0.908 145 R CB 2.112 32.417 30.300 0.008 0.000 1.213 145 R HN 0.664 nan 8.270 nan 0.000 0.468 146 R N 0.000 120.612 120.500 0.187 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.209 56.100 0.182 0.000 0.921 146 R CB 0.000 30.367 30.300 0.112 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535