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 2i2v_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 Q N 2.558 122.360 119.800 0.004 0.000 1.838 2 Q HA 0.347 4.687 4.340 -0.000 0.000 0.242 2 Q C 0.306 176.298 176.000 -0.013 0.000 0.966 2 Q CA 1.752 57.555 55.803 0.000 0.000 0.870 2 Q CB -0.371 28.363 28.738 -0.006 0.000 0.911 2 Q HN 1.701 nan 8.270 nan 0.000 0.434 3 V N -1.210 118.680 119.914 -0.039 0.000 3.627 3 V HA -0.241 3.879 4.120 -0.000 0.000 0.518 3 V C -0.843 175.206 176.094 -0.076 0.000 0.682 3 V CA -0.149 62.108 62.300 -0.071 0.000 2.073 3 V CB -0.982 30.800 31.823 -0.067 0.000 2.489 3 V HN 0.271 nan 8.190 nan 0.000 0.513 4 I N 5.631 126.119 120.570 -0.137 0.000 2.353 4 I HA 0.587 4.757 4.170 -0.000 0.000 0.293 4 I C 0.744 176.812 176.117 -0.082 0.000 0.992 4 I CA -0.328 60.898 61.300 -0.123 0.000 1.268 4 I CB 1.264 39.091 38.000 -0.289 0.000 1.387 4 I HN 0.783 nan 8.210 nan 0.000 0.478 5 L N 5.789 127.014 121.223 0.004 0.000 2.492 5 L HA -0.013 4.327 4.340 -0.000 0.000 0.280 5 L C 0.552 177.467 176.870 0.076 0.000 1.240 5 L CA 0.268 55.122 54.840 0.024 0.000 0.831 5 L CB 0.292 42.380 42.059 0.048 0.000 1.100 5 L HN 0.541 nan 8.230 nan 0.000 0.505 6 L N 1.030 122.281 121.223 0.047 0.000 3.429 6 L HA 0.296 4.636 4.340 -0.000 0.000 0.311 6 L C -0.367 176.531 176.870 0.047 0.000 1.274 6 L CA 0.548 55.437 54.840 0.082 0.000 1.037 6 L CB 0.270 42.358 42.059 0.048 0.000 1.433 6 L HN 0.751 nan 8.230 nan 0.000 0.614 7 D N -2.196 118.224 120.400 0.034 0.000 5.222 7 D HA 0.066 4.706 4.640 -0.000 0.000 0.332 7 D C 0.756 177.073 176.300 0.029 0.000 1.883 7 D CA 0.082 54.096 54.000 0.023 0.000 0.996 7 D CB 0.299 41.098 40.800 -0.002 0.000 1.711 7 D HN -0.174 nan 8.370 nan 0.000 0.693 8 K N -0.084 120.332 120.400 0.027 0.000 2.159 8 K HA 0.373 4.693 4.320 -0.000 0.000 0.210 8 K C 0.111 176.750 176.600 0.064 0.000 1.026 8 K CA 0.740 57.053 56.287 0.044 0.000 0.959 8 K CB 0.175 32.703 32.500 0.045 0.000 0.890 8 K HN 0.174 nan 8.250 nan 0.000 0.459 9 V N 2.270 122.233 119.914 0.081 0.000 5.691 9 V HA -0.321 3.799 4.120 -0.000 0.000 0.288 9 V C 1.016 177.203 176.094 0.156 0.000 0.615 9 V CA 0.474 62.860 62.300 0.143 0.000 0.619 9 V CB -3.000 28.883 31.823 0.100 0.000 0.296 9 V HN 0.621 nan 8.190 nan 0.000 0.834 10 A N 1.326 124.223 122.820 0.129 0.000 5.101 10 A HA -0.446 3.874 4.320 -0.000 0.000 0.391 10 A C 1.581 179.219 177.584 0.090 0.000 1.488 10 A CA 2.778 54.876 52.037 0.100 0.000 0.878 10 A CB -1.334 17.726 19.000 0.100 0.000 1.518 10 A HN 1.022 nan 8.150 nan 0.000 0.455 11 N N 0.147 118.899 118.700 0.087 0.000 2.573 11 N HA 0.038 4.778 4.740 -0.000 0.000 0.196 11 N C 0.414 175.972 175.510 0.081 0.000 1.064 11 N CA 1.706 54.798 53.050 0.071 0.000 0.922 11 N CB -0.619 37.902 38.487 0.056 0.000 0.947 11 N HN 0.981 nan 8.380 nan 0.000 0.450 12 L N -4.899 116.386 121.223 0.103 0.000 2.596 12 L HA 0.808 5.148 4.340 -0.000 0.000 0.265 12 L C -0.563 176.359 176.870 0.086 0.000 0.962 12 L CA -0.990 53.908 54.840 0.095 0.000 0.891 12 L CB 1.820 43.950 42.059 0.117 0.000 1.248 12 L HN -0.137 nan 8.230 nan 0.000 0.410 13 G N 0.833 109.674 108.800 0.067 0.000 2.733 13 G HA2 0.549 4.509 3.960 -0.000 0.000 0.297 13 G HA3 0.549 4.509 3.960 -0.000 0.000 0.297 13 G C -0.590 174.342 174.900 0.054 0.000 1.452 13 G CA -0.232 44.903 45.100 0.059 0.000 0.940 13 G HN 0.475 nan 8.290 nan 0.000 0.547 14 S N 1.426 117.161 115.700 0.058 0.000 2.967 14 S HA 0.149 4.619 4.470 -0.000 0.000 0.236 14 S C 0.790 175.428 174.600 0.063 0.000 0.804 14 S CA -0.401 57.833 58.200 0.057 0.000 1.223 14 S CB 0.112 63.349 63.200 0.062 0.000 1.268 14 S HN 1.032 nan 8.310 nan 0.000 0.573 15 L N 1.020 122.282 121.223 0.066 0.000 3.991 15 L HA -0.227 4.113 4.340 -0.000 0.000 0.437 15 L C 0.679 177.617 176.870 0.113 0.000 1.138 15 L CA 1.638 56.521 54.840 0.072 0.000 0.964 15 L CB -2.413 39.667 42.059 0.035 0.000 1.867 15 L HN 0.786 nan 8.230 nan 0.000 1.028 16 G N -0.286 108.625 108.800 0.184 0.000 2.246 16 G HA2 0.260 4.220 3.960 -0.000 0.000 0.196 16 G HA3 0.260 4.220 3.960 -0.000 0.000 0.196 16 G C -1.039 174.011 174.900 0.250 0.000 2.264 16 G CA -0.392 44.915 45.100 0.345 0.000 1.089 16 G HN 0.117 nan 8.290 nan 0.000 0.599 17 D N 0.220 120.758 120.400 0.230 0.000 2.977 17 D HA 0.338 4.978 4.640 -0.000 0.000 0.220 17 D C -0.607 175.756 176.300 0.105 0.000 1.267 17 D CA -0.431 53.656 54.000 0.145 0.000 0.884 17 D CB 2.161 43.018 40.800 0.095 0.000 1.667 17 D HN 0.200 nan 8.370 nan 0.000 0.536 18 Q N 2.506 122.361 119.800 0.091 0.000 2.361 18 Q HA 0.423 4.763 4.340 -0.000 0.000 0.250 18 Q C -0.849 175.176 176.000 0.042 0.000 1.023 18 Q CA -0.331 55.503 55.803 0.051 0.000 0.915 18 Q CB 0.448 29.219 28.738 0.054 0.000 1.238 18 Q HN 0.425 nan 8.270 nan 0.000 0.451 19 V N 1.243 121.176 119.914 0.032 0.000 3.130 19 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 19 V C -0.594 175.520 176.094 0.033 0.000 1.158 19 V CA -1.250 61.072 62.300 0.037 0.000 1.029 19 V CB 2.118 33.970 31.823 0.049 0.000 1.057 19 V HN 0.727 nan 8.190 nan 0.000 0.436 20 N N 0.081 118.805 118.700 0.039 0.000 2.472 20 N HA 0.809 5.549 4.740 -0.000 0.000 0.289 20 N C -1.438 174.109 175.510 0.062 0.000 1.156 20 N CA -0.417 52.657 53.050 0.040 0.000 0.940 20 N CB 2.054 40.561 38.487 0.033 0.000 1.200 20 N HN 0.851 nan 8.380 nan 0.000 0.511 21 V N 0.875 120.830 119.914 0.069 0.000 3.265 21 V HA 0.157 4.277 4.120 -0.000 0.000 0.275 21 V C -1.513 174.640 176.094 0.098 0.000 1.684 21 V CA -0.950 61.414 62.300 0.106 0.000 1.032 21 V CB 1.803 33.739 31.823 0.188 0.000 1.250 21 V HN 0.700 nan 8.190 nan 0.000 0.468 22 K N 2.588 123.052 120.400 0.107 0.000 2.489 22 K HA 0.341 4.661 4.320 -0.000 0.000 0.278 22 K C 0.889 177.551 176.600 0.104 0.000 1.000 22 K CA 0.576 56.914 56.287 0.085 0.000 1.012 22 K CB 0.696 33.235 32.500 0.063 0.000 0.903 22 K HN 0.929 nan 8.250 nan 0.000 0.485 23 A N 3.167 126.027 122.820 0.067 0.000 2.236 23 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 23 A C 1.439 179.065 177.584 0.069 0.000 1.287 23 A CA 1.009 53.081 52.037 0.057 0.000 0.909 23 A CB -0.539 18.481 19.000 0.034 0.000 0.839 23 A HN 0.939 nan 8.150 nan 0.000 0.486 24 G N -1.973 106.886 108.800 0.099 0.000 2.727 24 G HA2 0.064 4.024 3.960 -0.000 0.000 0.203 24 G HA3 0.064 4.024 3.960 -0.000 0.000 0.203 24 G C 1.334 176.344 174.900 0.185 0.000 1.117 24 G CA 0.553 45.715 45.100 0.103 0.000 0.817 24 G HN 0.364 nan 8.290 nan 0.000 0.553 25 Y N 2.295 122.621 120.300 0.043 0.000 2.145 25 Y HA 0.279 4.829 4.550 -0.000 0.000 0.286 25 Y C 1.895 177.871 175.900 0.127 0.000 1.145 25 Y CA 0.220 58.367 58.100 0.079 0.000 1.148 25 Y CB -0.760 37.741 38.460 0.067 0.000 0.981 25 Y HN 0.226 nan 8.280 nan 0.000 0.507 26 A N 0.149 123.056 122.820 0.145 0.000 2.313 26 A HA 0.442 4.762 4.320 -0.000 0.000 0.261 26 A C 0.532 178.144 177.584 0.046 0.000 1.090 26 A CA -0.212 51.837 52.037 0.021 0.000 0.807 26 A CB 0.233 19.236 19.000 0.004 0.000 1.055 26 A HN 0.379 nan 8.150 nan 0.000 0.492 27 R N 0.080 120.586 120.500 0.009 0.000 3.333 27 R HA -0.182 4.158 4.340 -0.000 0.000 0.256 27 R C 0.001 176.329 176.300 0.047 0.000 1.010 27 R CA 1.332 57.441 56.100 0.016 0.000 0.680 27 R CB -2.132 28.177 30.300 0.015 0.000 1.102 27 R HN 1.036 nan 8.270 nan 0.000 0.440 28 N N -3.289 115.453 118.700 0.070 0.000 2.291 28 N HA -0.046 4.694 4.740 -0.000 0.000 0.326 28 N C 0.057 175.700 175.510 0.221 0.000 1.121 28 N CA 0.479 53.601 53.050 0.120 0.000 1.320 28 N CB 0.131 38.696 38.487 0.130 0.000 2.071 28 N HN 0.134 nan 8.380 nan 0.000 0.954 29 F N 0.352 120.285 119.950 -0.029 0.000 1.781 29 F HA 0.385 4.912 4.527 -0.000 0.000 0.267 29 F C 0.091 175.796 175.800 -0.158 0.000 1.142 29 F CA -0.051 57.911 58.000 -0.062 0.000 1.284 29 F CB -0.014 38.985 39.000 -0.002 0.000 1.728 29 F HN -0.191 nan 8.300 nan 0.000 0.437 30 L N 1.689 122.771 121.223 -0.236 0.000 2.642 30 L HA 0.038 4.378 4.340 -0.000 0.000 0.236 30 L C -0.126 176.595 176.870 -0.249 0.000 1.169 30 L CA 0.371 54.996 54.840 -0.357 0.000 0.851 30 L CB -0.942 40.902 42.059 -0.359 0.000 0.968 30 L HN 0.041 nan 8.230 nan 0.000 0.453 31 V N -3.957 115.841 119.914 -0.193 0.000 3.087 31 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 31 V C -2.232 173.782 176.094 -0.134 0.000 1.333 31 V CA -1.623 60.594 62.300 -0.138 0.000 1.054 31 V CB 0.618 32.389 31.823 -0.087 0.000 1.123 31 V HN -0.202 nan 8.190 nan 0.000 0.473 32 P HA -0.225 nan 4.420 nan 0.000 0.014 32 P C -0.011 177.222 177.300 -0.111 0.000 0.581 32 P CA 1.916 64.971 63.100 -0.074 0.000 1.034 32 P CB -0.587 31.092 31.700 -0.034 0.000 1.907 33 Q N -2.410 117.290 119.800 -0.166 0.000 1.294 33 Q HA 0.214 4.554 4.340 -0.000 0.000 0.127 33 Q C 0.379 176.229 176.000 -0.250 0.000 0.753 33 Q CA 0.570 56.233 55.803 -0.233 0.000 0.608 33 Q CB -0.440 28.051 28.738 -0.412 0.000 1.112 33 Q HN 0.287 nan 8.270 nan 0.000 0.318 34 G N 2.089 110.778 108.800 -0.184 0.000 2.329 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.204 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.204 34 G C 0.236 175.027 174.900 -0.181 0.000 0.435 34 G CA 0.814 45.824 45.100 -0.150 0.000 0.977 34 G HN 0.159 nan 8.290 nan 0.000 0.366 35 K N -0.055 120.238 120.400 -0.179 0.000 2.604 35 K HA 0.520 4.840 4.320 -0.000 0.000 0.201 35 K C 0.642 177.171 176.600 -0.119 0.000 1.733 35 K CA 0.944 57.127 56.287 -0.172 0.000 1.115 35 K CB 0.894 33.222 32.500 -0.287 0.000 1.532 35 K HN 1.747 nan 8.250 nan 0.000 0.595 36 A N 0.416 123.162 122.820 -0.123 0.000 2.515 36 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 36 A C -1.816 175.694 177.584 -0.124 0.000 1.065 36 A CA -0.416 51.556 52.037 -0.108 0.000 0.641 36 A CB 1.542 20.479 19.000 -0.104 0.000 1.306 36 A HN -0.087 nan 8.150 nan 0.000 0.441 37 V N 0.925 120.747 119.914 -0.153 0.000 2.686 37 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 37 V C -2.831 173.169 176.094 -0.157 0.000 1.065 37 V CA -2.267 59.935 62.300 -0.164 0.000 0.894 37 V CB 2.183 33.877 31.823 -0.215 0.000 1.004 37 V HN 0.705 nan 8.190 nan 0.000 0.424 38 P HA 0.022 nan 4.420 nan 0.000 0.257 38 P C -0.210 177.028 177.300 -0.103 0.000 1.162 38 P CA 0.519 63.564 63.100 -0.091 0.000 0.762 38 P CB 0.435 32.091 31.700 -0.072 0.000 0.753 39 A N 3.480 126.251 122.820 -0.082 0.000 3.052 39 A HA 0.085 4.405 4.320 -0.000 0.000 0.266 39 A C 1.357 178.911 177.584 -0.050 0.000 1.855 39 A CA 0.142 52.136 52.037 -0.073 0.000 1.473 39 A CB -1.264 17.707 19.000 -0.047 0.000 1.038 39 A HN 0.577 nan 8.150 nan 0.000 0.619 40 T N -0.930 113.588 114.554 -0.060 0.000 3.582 40 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 40 T C 0.927 175.611 174.700 -0.027 0.000 1.195 40 T CA 0.628 62.702 62.100 -0.044 0.000 1.002 40 T CB -0.682 68.153 68.868 -0.055 0.000 0.973 40 T HN 0.714 nan 8.240 nan 0.000 0.569 41 K N -0.846 119.543 120.400 -0.018 0.000 3.584 41 K HA -0.273 4.047 4.320 -0.000 0.000 0.300 41 K C 1.168 177.774 176.600 0.010 0.000 1.285 41 K CA 1.862 58.148 56.287 -0.001 0.000 1.008 41 K CB -1.536 30.965 32.500 0.000 0.000 1.271 41 K HN 0.635 nan 8.250 nan 0.000 0.447 42 K N 1.398 121.798 120.400 -0.000 0.000 2.102 42 K HA 0.063 4.383 4.320 -0.000 0.000 0.208 42 K C 1.531 178.166 176.600 0.058 0.000 1.027 42 K CA 0.772 57.071 56.287 0.020 0.000 0.958 42 K CB -0.025 32.466 32.500 -0.014 0.000 0.819 42 K HN 0.200 nan 8.250 nan 0.000 0.453 43 N N 2.224 120.925 118.700 0.002 0.000 2.247 43 N HA -0.211 4.529 4.740 -0.000 0.000 0.189 43 N C 2.060 177.642 175.510 0.121 0.000 1.009 43 N CA 1.801 54.867 53.050 0.028 0.000 0.872 43 N CB -0.620 37.750 38.487 -0.195 0.000 0.980 43 N HN 0.515 nan 8.380 nan 0.000 0.436 44 I N -0.898 119.711 120.570 0.064 0.000 2.530 44 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 44 I C 1.630 177.819 176.117 0.119 0.000 1.179 44 I CA 1.577 62.925 61.300 0.081 0.000 1.440 44 I CB 0.035 38.062 38.000 0.044 0.000 1.087 44 I HN -0.066 nan 8.210 nan 0.000 0.440 45 E N 0.597 120.881 120.200 0.140 0.000 2.256 45 E HA 0.017 4.367 4.350 -0.000 0.000 0.198 45 E C 1.785 178.487 176.600 0.169 0.000 0.908 45 E CA 0.536 57.011 56.400 0.126 0.000 0.915 45 E CB -0.511 29.248 29.700 0.098 0.000 0.890 45 E HN 0.542 nan 8.360 nan 0.000 0.484 46 F N 1.528 121.533 119.950 0.092 0.000 2.025 46 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 46 F C 2.194 178.114 175.800 0.199 0.000 1.132 46 F CA 1.705 59.779 58.000 0.124 0.000 1.191 46 F CB -0.570 38.507 39.000 0.129 0.000 0.963 46 F HN -0.069 nan 8.300 nan 0.000 0.481 47 F N 0.859 120.948 119.950 0.232 0.000 2.043 47 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 47 F C 2.792 178.566 175.800 -0.043 0.000 1.121 47 F CA 1.550 59.601 58.000 0.085 0.000 1.199 47 F CB -0.531 38.572 39.000 0.172 0.000 0.968 47 F HN 0.071 nan 8.300 nan 0.000 0.478 48 E N 0.923 121.240 120.200 0.195 0.000 2.169 48 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 48 E C 2.069 178.658 176.600 -0.018 0.000 1.016 48 E CA 1.527 57.971 56.400 0.074 0.000 0.817 48 E CB -0.316 29.432 29.700 0.079 0.000 0.736 48 E HN 0.417 nan 8.360 nan 0.000 0.462 49 A N 0.837 123.623 122.820 -0.056 0.000 1.929 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 49 A C 2.209 179.695 177.584 -0.163 0.000 1.176 49 A CA 1.521 53.497 52.037 -0.102 0.000 0.628 49 A CB -0.456 18.477 19.000 -0.112 0.000 0.816 49 A HN 0.175 nan 8.150 nan 0.000 0.444 50 R N 0.170 120.514 120.500 -0.261 0.000 2.139 50 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 50 R C 2.149 178.326 176.300 -0.206 0.000 1.145 50 R CA 1.994 57.915 56.100 -0.299 0.000 0.976 50 R CB -0.414 29.620 30.300 -0.445 0.000 0.866 50 R HN 0.506 nan 8.270 nan 0.000 0.449 51 R N -0.703 119.697 120.500 -0.166 0.000 2.237 51 R HA 0.176 4.516 4.340 -0.000 0.000 0.195 51 R C 1.178 177.432 176.300 -0.076 0.000 0.956 51 R CA 0.974 57.006 56.100 -0.114 0.000 1.029 51 R CB 0.031 30.275 30.300 -0.093 0.000 0.972 51 R HN 0.216 nan 8.270 nan 0.000 0.493 52 A N 0.719 123.496 122.820 -0.073 0.000 2.235 52 A HA -0.002 4.318 4.320 -0.000 0.000 0.208 52 A C 1.619 179.169 177.584 -0.057 0.000 1.172 52 A CA 0.605 52.611 52.037 -0.051 0.000 0.786 52 A CB -0.055 18.920 19.000 -0.041 0.000 0.804 52 A HN 0.284 nan 8.150 nan 0.000 0.479 53 E N -0.274 119.881 120.200 -0.075 0.000 2.307 53 E HA 0.139 4.489 4.350 -0.000 0.000 0.192 53 E C 1.888 178.450 176.600 -0.063 0.000 0.967 53 E CA 0.283 56.641 56.400 -0.070 0.000 1.042 53 E CB -0.430 29.216 29.700 -0.089 0.000 1.126 53 E HN 0.446 nan 8.360 nan 0.000 0.484 54 L N 1.620 122.798 121.223 -0.075 0.000 1.943 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 54 L C 1.660 178.502 176.870 -0.047 0.000 1.074 54 L CA 1.284 56.088 54.840 -0.061 0.000 0.759 54 L CB -0.503 41.512 42.059 -0.074 0.000 0.888 54 L HN 0.048 nan 8.230 nan 0.000 0.433 55 E N 0.259 120.429 120.200 -0.049 0.000 2.385 55 E HA 0.040 4.390 4.350 -0.000 0.000 0.201 55 E C 0.602 177.183 176.600 -0.031 0.000 1.250 55 E CA 0.634 57.013 56.400 -0.034 0.000 1.104 55 E CB 0.039 29.719 29.700 -0.034 0.000 1.174 55 E HN 0.488 nan 8.360 nan 0.000 0.461 56 A N 0.438 123.238 122.820 -0.035 0.000 1.702 56 A HA 0.006 4.326 4.320 -0.000 0.000 0.151 56 A C 1.740 179.304 177.584 -0.034 0.000 1.611 56 A CA 0.472 52.490 52.037 -0.032 0.000 1.414 56 A CB -0.125 18.855 19.000 -0.034 0.000 1.183 56 A HN 0.157 nan 8.150 nan 0.000 0.917 57 K N 1.210 121.588 120.400 -0.036 0.000 2.113 57 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 57 K C 1.510 178.087 176.600 -0.037 0.000 1.047 57 K CA 2.410 58.675 56.287 -0.036 0.000 0.928 57 K CB -0.846 31.633 32.500 -0.036 0.000 0.716 57 K HN 0.427 nan 8.250 nan 0.000 0.446 58 L N 0.547 121.749 121.223 -0.035 0.000 2.093 58 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 58 L C 2.784 179.628 176.870 -0.043 0.000 1.085 58 L CA 0.996 55.816 54.840 -0.033 0.000 0.755 58 L CB -0.821 41.226 42.059 -0.021 0.000 0.904 58 L HN 0.427 nan 8.230 nan 0.000 0.435 59 A N 0.048 122.846 122.820 -0.037 0.000 1.927 59 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 59 A C 2.200 179.747 177.584 -0.062 0.000 1.185 59 A CA 2.505 54.518 52.037 -0.041 0.000 0.639 59 A CB -0.377 18.605 19.000 -0.030 0.000 0.820 59 A HN 0.413 nan 8.150 nan 0.000 0.451 60 E N -1.907 118.258 120.200 -0.058 0.000 2.413 60 E HA 0.157 4.507 4.350 -0.000 0.000 0.203 60 E C 1.539 178.096 176.600 -0.072 0.000 0.957 60 E CA 0.358 56.719 56.400 -0.065 0.000 0.950 60 E CB 0.196 29.866 29.700 -0.049 0.000 0.957 60 E HN 0.145 nan 8.360 nan 0.000 0.497 61 V N 0.917 120.793 119.914 -0.063 0.000 2.759 61 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 61 V C 1.883 177.928 176.094 -0.082 0.000 1.080 61 V CA 1.692 63.958 62.300 -0.058 0.000 1.101 61 V CB -0.216 31.581 31.823 -0.042 0.000 0.698 61 V HN 0.443 nan 8.190 nan 0.000 0.477 62 L N -1.135 120.016 121.223 -0.121 0.000 2.477 62 L HA 0.437 4.777 4.340 -0.000 0.000 0.220 62 L C 2.286 178.991 176.870 -0.274 0.000 1.106 62 L CA 1.781 56.480 54.840 -0.234 0.000 0.851 62 L CB -1.075 40.801 42.059 -0.305 0.000 0.994 62 L HN 0.019 nan 8.230 nan 0.000 0.462 63 A N 0.980 123.697 122.820 -0.172 0.000 2.032 63 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 63 A C 2.575 180.086 177.584 -0.121 0.000 1.165 63 A CA 1.887 53.842 52.037 -0.137 0.000 0.645 63 A CB -1.025 17.921 19.000 -0.090 0.000 0.807 63 A HN 0.659 nan 8.150 nan 0.000 0.453 64 A N 0.169 122.923 122.820 -0.110 0.000 1.881 64 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 64 A C 2.587 180.124 177.584 -0.079 0.000 1.215 64 A CA 3.027 55.015 52.037 -0.081 0.000 0.648 64 A CB -1.405 17.555 19.000 -0.066 0.000 0.832 64 A HN 1.359 nan 8.150 nan 0.000 0.455 65 A N -0.287 122.478 122.820 -0.092 0.000 1.903 65 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 65 A C 1.998 179.551 177.584 -0.050 0.000 1.191 65 A CA 2.610 54.619 52.037 -0.048 0.000 0.638 65 A CB -0.932 18.070 19.000 0.002 0.000 0.823 65 A HN 0.682 nan 8.150 nan 0.000 0.451 66 N N -0.772 117.883 118.700 -0.075 0.000 2.270 66 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 66 N C 1.600 177.068 175.510 -0.069 0.000 1.016 66 N CA 1.513 54.520 53.050 -0.071 0.000 0.870 66 N CB -0.230 38.211 38.487 -0.078 0.000 0.979 66 N HN 0.420 nan 8.380 nan 0.000 0.431 67 A N 0.484 123.264 122.820 -0.067 0.000 1.850 67 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 67 A C 2.053 179.604 177.584 -0.055 0.000 1.208 67 A CA 0.831 52.833 52.037 -0.058 0.000 0.609 67 A CB -0.651 18.316 19.000 -0.055 0.000 0.860 67 A HN 0.316 nan 8.150 nan 0.000 0.448 68 R N 0.135 120.600 120.500 -0.057 0.000 2.261 68 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 68 R C 1.952 178.213 176.300 -0.065 0.000 1.141 68 R CA 1.282 57.347 56.100 -0.058 0.000 1.001 68 R CB -0.417 29.847 30.300 -0.059 0.000 0.866 68 R HN 0.451 nan 8.270 nan 0.000 0.468 69 A N 1.906 124.687 122.820 -0.064 0.000 1.841 69 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 69 A C 1.848 179.397 177.584 -0.058 0.000 1.199 69 A CA 1.970 53.967 52.037 -0.066 0.000 0.621 69 A CB -0.785 18.176 19.000 -0.065 0.000 0.835 69 A HN 0.650 nan 8.150 nan 0.000 0.445 70 E N 0.685 120.855 120.200 -0.051 0.000 2.200 70 E HA -0.299 4.051 4.350 -0.000 0.000 0.211 70 E C 1.455 178.034 176.600 -0.035 0.000 1.048 70 E CA 2.210 58.586 56.400 -0.040 0.000 0.851 70 E CB -0.801 28.877 29.700 -0.037 0.000 0.747 70 E HN 0.619 nan 8.360 nan 0.000 0.462 71 K N -0.756 119.619 120.400 -0.040 0.000 2.519 71 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 71 K C 1.066 177.642 176.600 -0.039 0.000 1.041 71 K CA 1.009 57.274 56.287 -0.036 0.000 0.954 71 K CB 0.078 32.554 32.500 -0.040 0.000 0.774 71 K HN 0.208 nan 8.250 nan 0.000 0.480 72 I N -1.667 118.874 120.570 -0.047 0.000 4.607 72 I HA 0.013 4.183 4.170 -0.000 0.000 0.324 72 I C 1.355 177.459 176.117 -0.022 0.000 1.279 72 I CA 0.235 61.506 61.300 -0.048 0.000 1.286 72 I CB 0.286 38.225 38.000 -0.102 0.000 1.265 72 I HN 0.009 nan 8.210 nan 0.000 0.446 73 N N 0.883 119.568 118.700 -0.024 0.000 2.336 73 N HA 0.039 4.779 4.740 -0.000 0.000 0.177 73 N C 1.819 177.325 175.510 -0.007 0.000 1.018 73 N CA 1.357 54.401 53.050 -0.010 0.000 0.878 73 N CB 0.173 38.643 38.487 -0.027 0.000 0.997 73 N HN 0.230 nan 8.380 nan 0.000 0.433 74 A N 0.227 123.038 122.820 -0.014 0.000 1.911 74 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 74 A C 0.714 178.296 177.584 -0.004 0.000 1.189 74 A CA -0.121 51.910 52.037 -0.010 0.000 0.639 74 A CB -0.667 18.323 19.000 -0.015 0.000 0.839 74 A HN 0.347 nan 8.150 nan 0.000 0.449 75 L N 1.369 122.589 121.223 -0.005 0.000 2.628 75 L HA -0.037 4.303 4.340 -0.000 0.000 0.292 75 L C 0.730 177.604 176.870 0.008 0.000 1.250 75 L CA 0.358 55.198 54.840 -0.000 0.000 0.892 75 L CB -0.204 41.853 42.059 -0.003 0.000 1.138 75 L HN 0.544 nan 8.230 nan 0.000 0.502 76 E N 2.129 122.334 120.200 0.009 0.000 2.447 76 E HA -0.040 4.310 4.350 -0.000 0.000 0.259 76 E C -0.390 176.223 176.600 0.022 0.000 1.196 76 E CA 0.294 56.703 56.400 0.015 0.000 0.995 76 E CB 0.533 30.241 29.700 0.013 0.000 0.974 76 E HN 0.803 nan 8.360 nan 0.000 0.465 77 T N -0.243 114.327 114.554 0.027 0.000 2.867 77 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 77 T C 0.373 175.094 174.700 0.036 0.000 0.989 77 T CA -0.852 61.270 62.100 0.036 0.000 1.159 77 T CB 0.277 69.169 68.868 0.041 0.000 0.928 77 T HN 0.218 nan 8.240 nan 0.000 0.538 78 V N 3.599 123.538 119.914 0.042 0.000 3.596 78 V HA 0.605 4.725 4.120 -0.000 0.000 0.288 78 V C 0.890 177.013 176.094 0.048 0.000 1.021 78 V CA -0.787 61.538 62.300 0.041 0.000 1.020 78 V CB 1.264 33.114 31.823 0.045 0.000 1.243 78 V HN 1.140 nan 8.190 nan 0.000 0.433 79 T N 0.970 115.551 114.554 0.044 0.000 3.193 79 T HA 0.607 4.957 4.350 -0.000 0.000 0.332 79 T C -0.676 174.048 174.700 0.040 0.000 1.208 79 T CA -0.248 61.879 62.100 0.045 0.000 1.080 79 T CB 1.147 70.035 68.868 0.034 0.000 1.180 79 T HN 0.469 nan 8.240 nan 0.000 0.469 80 I N 1.121 121.717 120.570 0.044 0.000 3.730 80 I HA 1.017 5.187 4.170 -0.000 0.000 0.273 80 I C -0.022 176.112 176.117 0.028 0.000 1.166 80 I CA -1.470 59.853 61.300 0.038 0.000 1.156 80 I CB 1.544 39.573 38.000 0.048 0.000 1.385 80 I HN 0.778 nan 8.210 nan 0.000 0.486 81 A N -0.113 122.723 122.820 0.026 0.000 2.515 81 A HA 0.727 5.047 4.320 -0.000 0.000 0.292 81 A C -0.559 177.040 177.584 0.025 0.000 1.065 81 A CA 0.136 52.186 52.037 0.021 0.000 0.641 81 A CB 1.293 20.304 19.000 0.019 0.000 1.306 81 A HN 0.594 nan 8.150 nan 0.000 0.441 82 S N -1.054 114.664 115.700 0.030 0.000 5.007 82 S HA 0.604 5.074 4.470 -0.000 0.000 0.151 82 S C -1.203 173.428 174.600 0.051 0.000 1.182 82 S CA 0.449 58.672 58.200 0.040 0.000 1.145 82 S CB 0.302 63.533 63.200 0.053 0.000 2.073 82 S HN 0.780 nan 8.310 nan 0.000 0.745 83 K N 0.278 120.742 120.400 0.108 0.000 2.525 83 K HA 0.846 5.166 4.320 -0.000 0.000 0.254 83 K C -0.908 175.877 176.600 0.307 0.000 0.934 83 K CA 0.060 56.447 56.287 0.166 0.000 0.802 83 K CB 1.918 34.471 32.500 0.087 0.000 1.295 83 K HN 0.543 nan 8.250 nan 0.000 0.433 84 A N 0.259 123.228 122.820 0.249 0.000 2.985 84 A HA 0.928 5.248 4.320 -0.000 0.000 0.248 84 A C 0.400 178.125 177.584 0.235 0.000 1.195 84 A CA 0.078 52.227 52.037 0.185 0.000 0.798 84 A CB 0.927 19.971 19.000 0.074 0.000 1.376 84 A HN 0.821 nan 8.150 nan 0.000 0.574 85 G N -1.755 107.108 108.800 0.105 0.000 3.685 85 G HA2 0.076 4.036 3.960 -0.000 0.000 0.215 85 G HA3 0.076 4.036 3.960 -0.000 0.000 0.215 85 G C 0.054 174.973 174.900 0.031 0.000 0.987 85 G CA 1.076 46.235 45.100 0.099 0.000 0.884 85 G HN 0.877 nan 8.290 nan 0.000 0.406 86 D N 1.210 121.600 120.400 -0.016 0.000 3.387 86 D HA 0.375 5.015 4.640 -0.000 0.000 0.216 86 D C 0.886 177.167 176.300 -0.032 0.000 1.147 86 D CA 0.526 54.507 54.000 -0.032 0.000 1.258 86 D CB -0.656 40.105 40.800 -0.064 0.000 0.945 86 D HN 0.166 nan 8.370 nan 0.000 0.225 87 E N -0.413 119.759 120.200 -0.047 0.000 2.330 87 E HA 0.402 4.752 4.350 -0.000 0.000 0.210 87 E C 1.185 177.759 176.600 -0.043 0.000 1.256 87 E CA 0.117 56.494 56.400 -0.039 0.000 1.346 87 E CB -0.393 29.283 29.700 -0.040 0.000 1.308 87 E HN 0.701 nan 8.360 nan 0.000 0.441 88 G N 0.650 109.426 108.800 -0.040 0.000 2.267 88 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.257 88 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.257 88 G C 0.453 175.317 174.900 -0.060 0.000 0.998 88 G CA 0.049 45.126 45.100 -0.037 0.000 0.620 88 G HN 0.323 nan 8.290 nan 0.000 0.529 89 K N 1.319 121.662 120.400 -0.094 0.000 2.272 89 K HA 0.031 4.351 4.320 -0.000 0.000 0.259 89 K C 0.967 177.471 176.600 -0.161 0.000 1.280 89 K CA 0.097 56.303 56.287 -0.135 0.000 1.275 89 K CB -0.375 32.019 32.500 -0.178 0.000 0.800 89 K HN 0.541 nan 8.250 nan 0.000 0.484 90 L N 3.992 125.164 121.223 -0.085 0.000 2.525 90 L HA -0.078 4.262 4.340 -0.000 0.000 0.278 90 L C 1.036 177.893 176.870 -0.022 0.000 1.218 90 L CA -0.136 54.699 54.840 -0.007 0.000 0.878 90 L CB 0.335 42.395 42.059 0.002 0.000 1.127 90 L HN 0.481 nan 8.230 nan 0.000 0.492 91 F N 3.191 123.132 119.950 -0.015 0.000 1.978 91 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 91 F C 1.898 177.692 175.800 -0.009 0.000 1.251 91 F CA 1.892 59.885 58.000 -0.011 0.000 1.166 91 F CB -0.932 38.063 39.000 -0.008 0.000 0.965 91 F HN 0.626 nan 8.300 nan 0.000 0.498 92 G N -1.970 106.974 108.800 0.240 0.000 3.311 92 G HA2 0.420 4.380 3.960 -0.000 0.000 0.169 92 G HA3 0.420 4.380 3.960 -0.000 0.000 0.169 92 G C -0.169 174.777 174.900 0.076 0.000 1.852 92 G CA 0.670 45.842 45.100 0.119 0.000 1.010 92 G HN 0.524 nan 8.290 nan 0.000 0.530 93 S N -3.405 112.330 115.700 0.058 0.000 3.083 93 S HA 0.328 4.798 4.470 -0.000 0.000 0.290 93 S C -0.836 173.786 174.600 0.037 0.000 1.249 93 S CA 0.239 58.466 58.200 0.045 0.000 1.445 93 S CB -0.445 62.779 63.200 0.040 0.000 1.384 93 S HN 0.439 nan 8.310 nan 0.000 0.391 94 I N 0.215 120.805 120.570 0.033 0.000 2.206 94 I HA 0.720 4.890 4.170 -0.000 0.000 0.316 94 I C 0.476 176.605 176.117 0.021 0.000 0.494 94 I CA 0.279 61.595 61.300 0.026 0.000 3.197 94 I CB 0.503 38.520 38.000 0.029 0.000 1.554 94 I HN 0.932 nan 8.210 nan 0.000 0.540 95 G N 0.000 108.812 108.800 0.019 0.000 2.617 95 G HA2 0.405 4.365 3.960 -0.000 0.000 0.305 95 G HA3 0.405 4.365 3.960 -0.000 0.000 0.305 95 G C 0.263 175.164 174.900 0.001 0.000 1.436 95 G CA 0.189 45.294 45.100 0.008 0.000 1.036 95 G HN 0.496 nan 8.290 nan 0.000 0.589 96 T N 0.366 114.910 114.554 -0.017 0.000 2.680 96 T HA -0.345 4.005 4.350 -0.000 0.000 0.268 96 T C 2.146 176.818 174.700 -0.047 0.000 1.033 96 T CA 1.913 63.985 62.100 -0.046 0.000 1.152 96 T CB -0.274 68.540 68.868 -0.090 0.000 0.859 96 T HN 0.657 nan 8.240 nan 0.000 0.452 97 R N 1.772 122.251 120.500 -0.035 0.000 2.185 97 R HA -0.156 4.184 4.340 -0.000 0.000 0.247 97 R C 0.709 177.019 176.300 0.017 0.000 1.159 97 R CA 2.067 58.158 56.100 -0.016 0.000 0.988 97 R CB -0.205 30.091 30.300 -0.006 0.000 0.871 97 R HN 0.532 nan 8.270 nan 0.000 0.458 98 D N -1.378 119.035 120.400 0.020 0.000 2.594 98 D HA 0.090 4.730 4.640 -0.000 0.000 0.256 98 D C 1.018 177.344 176.300 0.044 0.000 1.393 98 D CA -0.159 53.864 54.000 0.039 0.000 0.797 98 D CB 0.290 41.109 40.800 0.032 0.000 1.110 98 D HN 0.208 nan 8.370 nan 0.000 0.495 99 I N 1.513 122.105 120.570 0.036 0.000 2.094 99 I HA -0.182 3.988 4.170 -0.000 0.000 0.234 99 I C 2.133 178.292 176.117 0.069 0.000 1.063 99 I CA 1.184 62.513 61.300 0.048 0.000 1.328 99 I CB 0.002 38.023 38.000 0.034 0.000 1.058 99 I HN -0.060 nan 8.210 nan 0.000 0.400 100 A N -0.094 122.775 122.820 0.083 0.000 2.247 100 A HA -0.155 4.165 4.320 -0.000 0.000 0.205 100 A C 0.965 178.627 177.584 0.130 0.000 1.261 100 A CA 0.481 52.593 52.037 0.126 0.000 0.853 100 A CB -0.827 18.296 19.000 0.207 0.000 0.793 100 A HN 0.419 nan 8.150 nan 0.000 0.487 101 D N 0.525 120.985 120.400 0.100 0.000 2.941 101 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 101 D C 0.968 177.304 176.300 0.061 0.000 1.147 101 D CA 0.635 54.684 54.000 0.082 0.000 0.975 101 D CB -0.391 40.447 40.800 0.065 0.000 1.162 101 D HN 0.291 nan 8.370 nan 0.000 0.444 102 A N 0.570 123.427 122.820 0.061 0.000 2.423 102 A HA 0.364 4.684 4.320 -0.000 0.000 0.246 102 A C 0.255 177.858 177.584 0.032 0.000 1.278 102 A CA -0.281 51.783 52.037 0.045 0.000 0.903 102 A CB 0.564 19.593 19.000 0.049 0.000 0.997 102 A HN 0.286 nan 8.150 nan 0.000 0.510 103 V N -0.274 119.658 119.914 0.030 0.000 2.775 103 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 103 V C 0.080 176.179 176.094 0.009 0.000 1.226 103 V CA 0.446 62.754 62.300 0.013 0.000 0.934 103 V CB 1.559 33.382 31.823 -0.000 0.000 1.056 103 V HN 0.645 nan 8.190 nan 0.000 0.436 104 T N 3.025 117.583 114.554 0.006 0.000 3.408 104 T HA 0.360 4.710 4.350 -0.000 0.000 0.273 104 T C 1.394 176.093 174.700 -0.002 0.000 0.983 104 T CA 0.949 63.052 62.100 0.005 0.000 1.087 104 T CB 0.329 69.206 68.868 0.014 0.000 1.170 104 T HN 1.362 nan 8.240 nan 0.000 0.456 105 A N 1.398 124.218 122.820 -0.000 0.000 2.147 105 A HA 0.787 5.107 4.320 -0.000 0.000 0.211 105 A C 1.702 179.282 177.584 -0.006 0.000 1.160 105 A CA 0.461 52.496 52.037 -0.002 0.000 0.781 105 A CB -0.615 18.385 19.000 0.000 0.000 0.842 105 A HN 0.854 nan 8.150 nan 0.000 0.475 106 A N 0.096 122.912 122.820 -0.006 0.000 2.899 106 A HA 0.458 4.778 4.320 -0.000 0.000 0.287 106 A C 1.714 179.289 177.584 -0.015 0.000 1.715 106 A CA 0.716 52.748 52.037 -0.008 0.000 1.393 106 A CB -1.621 17.376 19.000 -0.005 0.000 1.070 106 A HN 1.808 nan 8.150 nan 0.000 0.587 107 G N 0.662 109.453 108.800 -0.016 0.000 4.236 107 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.222 107 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.222 107 G C 0.448 175.332 174.900 -0.027 0.000 1.354 107 G CA 0.626 45.713 45.100 -0.021 0.000 0.966 107 G HN 1.372 nan 8.290 nan 0.000 0.624 108 V N 1.251 121.144 119.914 -0.034 0.000 2.680 108 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 108 V C 1.071 177.140 176.094 -0.042 0.000 1.052 108 V CA 0.508 62.779 62.300 -0.047 0.000 0.908 108 V CB 1.745 33.525 31.823 -0.072 0.000 1.001 108 V HN 0.577 nan 8.190 nan 0.000 0.431 109 E N 3.937 124.114 120.200 -0.039 0.000 2.076 109 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 109 E C 1.081 177.662 176.600 -0.032 0.000 0.979 109 E CA 1.409 57.795 56.400 -0.022 0.000 0.807 109 E CB -0.054 29.641 29.700 -0.009 0.000 0.761 109 E HN 0.577 nan 8.360 nan 0.000 0.454 110 V N 0.278 120.141 119.914 -0.085 0.000 5.404 110 V HA -0.319 3.800 4.120 -0.000 0.000 0.249 110 V C 0.482 176.573 176.094 -0.005 0.000 0.682 110 V CA 0.502 62.692 62.300 -0.183 0.000 0.608 110 V CB -1.991 29.639 31.823 -0.323 0.000 0.311 110 V HN 0.539 nan 8.190 nan 0.000 0.680 111 A N 4.225 127.089 122.820 0.073 0.000 2.364 111 A HA 0.449 4.769 4.320 -0.000 0.000 0.258 111 A C 1.528 179.290 177.584 0.297 0.000 1.131 111 A CA 0.477 52.602 52.037 0.145 0.000 0.800 111 A CB -0.041 19.013 19.000 0.091 0.000 1.086 111 A HN 1.089 nan 8.150 nan 0.000 0.508 112 K N 0.698 121.217 120.400 0.198 0.000 2.117 112 K HA -0.297 4.023 4.320 -0.000 0.000 0.215 112 K C 1.383 178.101 176.600 0.196 0.000 1.053 112 K CA 2.784 59.153 56.287 0.137 0.000 0.935 112 K CB -1.595 30.932 32.500 0.045 0.000 0.719 112 K HN 1.356 nan 8.250 nan 0.000 0.460 113 S N 1.197 117.036 115.700 0.232 0.000 4.158 113 S HA -0.325 4.145 4.470 -0.000 0.000 0.538 113 S C 0.229 174.907 174.600 0.131 0.000 1.651 113 S CA 2.788 61.137 58.200 0.247 0.000 4.023 113 S CB -1.224 62.255 63.200 0.465 0.000 1.272 113 S HN 0.756 nan 8.310 nan 0.000 0.455 114 E N -0.082 120.197 120.200 0.132 0.000 3.918 114 E HA 0.381 4.731 4.350 -0.000 0.000 0.183 114 E C -0.824 175.547 176.600 -0.381 0.000 1.021 114 E CA 0.385 56.742 56.400 -0.071 0.000 1.431 114 E CB 1.230 30.952 29.700 0.037 0.000 1.140 114 E HN 0.543 nan 8.360 nan 0.000 0.435 115 V N 2.371 121.625 119.914 -1.099 0.000 2.596 115 V HA -0.097 4.023 4.120 -0.000 0.000 0.260 115 V C 0.219 175.977 176.094 -0.559 0.000 0.968 115 V CA 0.350 61.746 62.300 -1.508 0.000 1.172 115 V CB -0.535 30.442 31.823 -1.410 0.000 1.014 115 V HN 0.350 nan 8.190 nan 0.000 0.468 116 R N 5.975 126.280 120.500 -0.326 0.000 2.638 116 R HA -0.011 4.329 4.340 -0.000 0.000 0.351 116 R C -0.427 175.763 176.300 -0.184 0.000 0.871 116 R CA -0.073 55.910 56.100 -0.194 0.000 1.091 116 R CB -0.264 29.951 30.300 -0.142 0.000 0.900 116 R HN 0.655 nan 8.270 nan 0.000 0.405 117 L N 5.902 127.026 121.223 -0.165 0.000 2.363 117 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 117 L C -1.476 175.331 176.870 -0.105 0.000 1.106 117 L CA -1.268 53.491 54.840 -0.135 0.000 0.859 117 L CB 0.341 42.333 42.059 -0.112 0.000 1.223 117 L HN 0.313 nan 8.230 nan 0.000 0.446 118 P HA -0.080 nan 4.420 nan 0.000 0.218 118 P C -0.361 176.908 177.300 -0.053 0.000 1.149 118 P CA 1.096 64.149 63.100 -0.078 0.000 0.817 118 P CB 0.228 31.879 31.700 -0.082 0.000 0.785 119 N N -4.546 114.127 118.700 -0.045 0.000 3.453 119 N HA 0.170 4.910 4.740 -0.000 0.000 0.350 119 N C 0.384 175.890 175.510 -0.008 0.000 1.449 119 N CA -0.359 52.678 53.050 -0.020 0.000 0.863 119 N CB -0.613 37.873 38.487 -0.001 0.000 2.022 119 N HN -0.206 nan 8.380 nan 0.000 0.473 120 G N 0.195 109.000 108.800 0.010 0.000 3.352 120 G HA2 0.261 4.221 3.960 -0.000 0.000 0.236 120 G HA3 0.261 4.221 3.960 -0.000 0.000 0.236 120 G C 0.417 175.349 174.900 0.054 0.000 1.324 120 G CA 0.111 45.222 45.100 0.019 0.000 1.404 120 G HN 0.920 nan 8.290 nan 0.000 0.542 121 V N -1.889 118.066 119.914 0.069 0.000 2.931 121 V HA -0.015 4.105 4.120 -0.000 0.000 0.290 121 V C 0.861 177.082 176.094 0.212 0.000 1.315 121 V CA -0.664 61.742 62.300 0.178 0.000 1.393 121 V CB 0.215 32.035 31.823 -0.004 0.000 0.887 121 V HN 0.547 nan 8.190 nan 0.000 0.520 122 L N 2.652 124.075 121.223 0.334 0.000 2.989 122 L HA -0.112 4.228 4.340 -0.000 0.000 0.691 122 L C 0.738 177.626 176.870 0.031 0.000 1.298 122 L CA 1.423 56.338 54.840 0.125 0.000 1.239 122 L CB -1.259 40.872 42.059 0.120 0.000 1.942 122 L HN 1.228 nan 8.230 nan 0.000 0.899 123 R N -1.128 119.354 120.500 -0.029 0.000 2.707 123 R HA 0.035 4.375 4.340 -0.000 0.000 0.101 123 R C 1.028 177.289 176.300 -0.065 0.000 0.851 123 R CA 0.771 56.855 56.100 -0.028 0.000 2.367 123 R CB 0.253 30.549 30.300 -0.007 0.000 1.548 123 R HN 0.455 nan 8.270 nan 0.000 0.505 124 T N -0.634 113.860 114.554 -0.100 0.000 4.022 124 T HA 0.440 4.790 4.350 -0.000 0.000 0.347 124 T C 0.043 174.665 174.700 -0.130 0.000 1.227 124 T CA 0.806 62.843 62.100 -0.105 0.000 0.898 124 T CB 0.629 69.442 68.868 -0.092 0.000 2.033 124 T HN 0.327 nan 8.240 nan 0.000 0.525 125 T N -1.860 112.618 114.554 -0.127 0.000 2.681 125 T HA 0.665 5.015 4.350 -0.000 0.000 0.296 125 T C 0.470 175.111 174.700 -0.097 0.000 1.157 125 T CA -0.260 61.776 62.100 -0.107 0.000 1.025 125 T CB 0.658 69.489 68.868 -0.061 0.000 1.441 125 T HN 1.306 nan 8.240 nan 0.000 0.504 126 G N 1.434 110.198 108.800 -0.060 0.000 2.539 126 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.256 126 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.256 126 G C 0.048 174.933 174.900 -0.023 0.000 1.233 126 G CA 0.465 45.546 45.100 -0.031 0.000 0.936 126 G HN 1.208 nan 8.290 nan 0.000 0.571 127 E N 0.809 121.016 120.200 0.011 0.000 3.056 127 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 127 E C 0.352 177.027 176.600 0.124 0.000 1.468 127 E CA 0.609 57.043 56.400 0.057 0.000 1.219 127 E CB 0.015 29.751 29.700 0.060 0.000 1.119 127 E HN 1.191 nan 8.360 nan 0.000 0.710 128 H N -0.390 118.691 119.070 0.018 0.000 3.800 128 H HA 0.045 4.601 4.556 -0.000 0.000 0.501 128 H C -1.026 174.317 175.328 0.025 0.000 1.751 128 H CA -0.504 55.555 56.048 0.019 0.000 1.651 128 H CB 0.386 30.160 29.762 0.019 0.000 2.581 128 H HN 0.401 nan 8.280 nan 0.000 0.618 129 E N 2.311 122.549 120.200 0.062 0.000 2.778 129 E HA 0.093 4.443 4.350 -0.000 0.000 0.318 129 E C 0.433 176.993 176.600 -0.067 0.000 1.309 129 E CA -0.222 56.183 56.400 0.009 0.000 1.419 129 E CB -0.650 29.066 29.700 0.025 0.000 1.150 129 E HN 0.187 nan 8.360 nan 0.000 0.492 130 V N 0.708 120.551 119.914 -0.119 0.000 3.032 130 V HA 0.009 4.129 4.120 -0.000 0.000 0.307 130 V C 0.762 176.837 176.094 -0.032 0.000 1.097 130 V CA 0.078 62.289 62.300 -0.149 0.000 1.191 130 V CB 1.164 32.925 31.823 -0.103 0.000 0.964 130 V HN 0.534 nan 8.190 nan 0.000 0.494 131 S N 3.049 118.725 115.700 -0.040 0.000 2.519 131 S HA 0.699 5.169 4.470 -0.000 0.000 0.309 131 S C -1.129 173.512 174.600 0.068 0.000 1.100 131 S CA -0.490 57.728 58.200 0.030 0.000 1.059 131 S CB 0.520 63.705 63.200 -0.025 0.000 1.008 131 S HN 0.557 nan 8.310 nan 0.000 0.478 132 F N 4.048 124.022 119.950 0.039 0.000 2.557 132 F HA 0.424 4.951 4.527 -0.000 0.000 0.316 132 F C -0.400 175.467 175.800 0.111 0.000 1.141 132 F CA -1.020 57.008 58.000 0.047 0.000 0.922 132 F CB 1.597 40.618 39.000 0.035 0.000 1.194 132 F HN 0.566 nan 8.300 nan 0.000 0.443 133 Q N 3.501 123.662 119.800 0.602 0.000 2.205 133 Q HA 0.556 4.896 4.340 -0.000 0.000 0.249 133 Q C -0.738 175.475 176.000 0.355 0.000 0.948 133 Q CA -0.608 55.458 55.803 0.439 0.000 0.895 133 Q CB 1.697 30.606 28.738 0.284 0.000 1.249 133 Q HN 0.437 nan 8.270 nan 0.000 0.458 134 V N -1.682 118.376 119.914 0.241 0.000 2.870 134 V HA 0.284 4.404 4.120 -0.000 0.000 0.232 134 V C 0.477 176.693 176.094 0.204 0.000 1.161 134 V CA 0.797 63.186 62.300 0.147 0.000 1.204 134 V CB -0.837 31.029 31.823 0.072 0.000 1.003 134 V HN 0.878 nan 8.190 nan 0.000 0.499 135 H N -0.161 118.963 119.070 0.089 0.000 2.810 135 H HA 0.530 5.086 4.556 -0.000 0.000 0.316 135 H C 1.543 176.932 175.328 0.101 0.000 1.426 135 H CA 0.252 56.343 56.048 0.072 0.000 1.413 135 H CB 1.828 31.614 29.762 0.040 0.000 1.874 135 H HN 0.024 nan 8.280 nan 0.000 0.737 136 S N -0.197 115.250 115.700 -0.420 0.000 2.383 136 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 136 S C 0.388 175.009 174.600 0.035 0.000 1.030 136 S CA 1.953 60.033 58.200 -0.200 0.000 1.002 136 S CB -0.139 62.887 63.200 -0.290 0.000 0.829 136 S HN 0.597 nan 8.310 nan 0.000 0.467 137 E N -0.001 120.279 120.200 0.134 0.000 2.734 137 E HA 0.326 4.676 4.350 -0.000 0.000 0.211 137 E C -1.065 175.663 176.600 0.214 0.000 0.991 137 E CA -0.112 56.409 56.400 0.200 0.000 1.065 137 E CB 1.014 30.799 29.700 0.141 0.000 1.047 137 E HN 0.128 nan 8.360 nan 0.000 0.470 138 V N 1.339 121.403 119.914 0.251 0.000 2.638 138 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 138 V C -0.741 175.492 176.094 0.230 0.000 1.052 138 V CA -1.109 61.239 62.300 0.079 0.000 0.885 138 V CB 0.705 32.570 31.823 0.070 0.000 0.999 138 V HN 0.258 nan 8.190 nan 0.000 0.424 139 F N 1.075 121.061 119.950 0.060 0.000 2.745 139 F HA 0.995 5.522 4.527 -0.000 0.000 0.316 139 F C -0.392 175.440 175.800 0.052 0.000 1.155 139 F CA -1.226 56.817 58.000 0.072 0.000 0.937 139 F CB 1.953 40.998 39.000 0.075 0.000 1.361 139 F HN 0.640 nan 8.300 nan 0.000 0.472 140 A N 1.560 124.543 122.820 0.272 0.000 2.741 140 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 140 A C -1.515 176.181 177.584 0.186 0.000 1.153 140 A CA -1.051 51.071 52.037 0.142 0.000 0.816 140 A CB 0.186 19.213 19.000 0.044 0.000 1.396 140 A HN 0.653 nan 8.150 nan 0.000 0.407 141 K N 0.353 120.876 120.400 0.203 0.000 2.326 141 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 141 K C -0.212 176.446 176.600 0.096 0.000 1.018 141 K CA -0.178 56.197 56.287 0.148 0.000 0.962 141 K CB 1.101 33.680 32.500 0.132 0.000 0.953 141 K HN 0.299 nan 8.250 nan 0.000 0.475 142 V N 3.042 123.003 119.914 0.079 0.000 3.012 142 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 142 V C -0.317 175.806 176.094 0.048 0.000 1.166 142 V CA -1.001 61.335 62.300 0.060 0.000 0.974 142 V CB 1.926 33.786 31.823 0.061 0.000 1.040 142 V HN 0.641 nan 8.190 nan 0.000 0.428 143 I N 2.227 122.827 120.570 0.048 0.000 2.834 143 I HA 0.629 4.799 4.170 -0.000 0.000 0.305 143 I C 0.016 176.176 176.117 0.071 0.000 1.008 143 I CA -0.160 61.175 61.300 0.058 0.000 1.273 143 I CB 1.457 39.491 38.000 0.055 0.000 1.432 143 I HN 0.374 nan 8.210 nan 0.000 0.557 144 V N 1.168 121.144 119.914 0.104 0.000 4.087 144 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 144 V C -0.837 175.319 176.094 0.103 0.000 1.472 144 V CA -0.717 61.648 62.300 0.108 0.000 0.924 144 V CB 1.858 33.766 31.823 0.141 0.000 1.193 144 V HN 0.857 nan 8.190 nan 0.000 0.472 145 N N -0.870 117.886 118.700 0.093 0.000 3.997 145 N HA 0.360 5.100 4.740 -0.000 0.000 0.209 145 N C -2.243 173.281 175.510 0.022 0.000 1.108 145 N CA 0.014 53.092 53.050 0.046 0.000 1.020 145 N CB 1.959 40.466 38.487 0.034 0.000 1.628 145 N HN 0.401 nan 8.380 nan 0.000 0.588 146 V N 1.894 121.798 119.914 -0.016 0.000 2.735 146 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 146 V C 0.337 176.425 176.094 -0.010 0.000 1.061 146 V CA -0.536 61.754 62.300 -0.017 0.000 0.913 146 V CB 1.751 33.541 31.823 -0.055 0.000 1.005 146 V HN 0.525 nan 8.190 nan 0.000 0.428 147 V N 0.994 120.911 119.914 0.005 0.000 3.426 147 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 147 V C 0.247 176.354 176.094 0.022 0.000 1.350 147 V CA -0.831 61.475 62.300 0.011 0.000 1.013 147 V CB 1.430 33.260 31.823 0.012 0.000 1.191 147 V HN 0.920 nan 8.190 nan 0.000 0.479 148 A N 0.561 123.396 122.820 0.025 0.000 2.798 148 A HA 0.512 4.832 4.320 -0.000 0.000 0.316 148 A C 0.081 177.677 177.584 0.021 0.000 1.506 148 A CA -0.029 52.028 52.037 0.032 0.000 1.162 148 A CB -0.808 18.212 19.000 0.033 0.000 1.138 148 A HN 0.779 nan 8.150 nan 0.000 0.532 149 E N 0.000 120.212 120.200 0.020 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.407 56.400 0.011 0.000 0.976 149 E CB 0.000 29.708 29.700 0.014 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440