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 1ejb_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVKGLGKPDQ VYDGSKIRVG IIHARWNRVI IDALVKGAIE RMASLGVEEN DATA SEQUENCE NIIIETVPGS YELPWGTKRF VDRQAKLGKP LDVVIPIGVL IKGSTMHFEY DATA SEQUENCE ISDSTTHALM NLQEKVDMPV IFGLLTCMTE EQALARAGID EAHSMHNHGE DATA SEQUENCE DWGAAAVEMA VKFGKNAF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 V N -0.772 119.156 119.914 0.022 0.000 2.975 2 V HA 0.392 4.513 4.120 0.000 0.000 0.318 2 V C 0.965 177.074 176.094 0.025 0.000 1.077 2 V CA -1.095 61.218 62.300 0.021 0.000 1.000 2 V CB 1.068 32.903 31.823 0.019 0.000 1.066 2 V HN 0.359 nan 8.190 nan 0.000 0.452 3 K N 1.634 122.046 120.400 0.019 0.000 3.826 3 K HA -0.229 4.091 4.320 0.000 0.000 0.241 3 K C 1.371 177.982 176.600 0.018 0.000 0.684 3 K CA 0.659 56.955 56.287 0.015 0.000 0.599 3 K CB -1.619 30.889 32.500 0.013 0.000 1.633 3 K HN 0.959 nan 8.250 nan 0.000 0.437 4 G N 1.988 110.802 108.800 0.024 0.000 2.529 4 G HA2 -0.169 3.791 3.960 0.000 0.000 0.167 4 G HA3 -0.169 3.791 3.960 0.000 0.000 0.167 4 G C 0.316 175.227 174.900 0.019 0.000 1.615 4 G CA -0.057 45.061 45.100 0.030 0.000 0.885 4 G HN 0.441 nan 8.290 nan 0.000 0.394 5 L N 1.813 123.040 121.223 0.008 0.000 2.578 5 L HA 0.455 4.795 4.340 0.000 0.000 0.279 5 L C 0.858 177.726 176.870 -0.003 0.000 1.227 5 L CA 0.401 55.241 54.840 0.000 0.000 0.900 5 L CB -0.013 42.035 42.059 -0.019 0.000 1.144 5 L HN 0.395 nan 8.230 nan 0.000 0.496 6 G N 4.254 113.064 108.800 0.016 0.000 2.451 6 G HA2 0.371 4.331 3.960 0.000 0.000 0.303 6 G HA3 0.371 4.331 3.960 0.000 0.000 0.303 6 G C -0.903 174.008 174.900 0.018 0.000 1.166 6 G CA -0.741 44.370 45.100 0.017 0.000 0.884 6 G HN 0.990 nan 8.290 nan 0.000 0.514 7 K N 1.284 121.692 120.400 0.013 0.000 2.436 7 K HA 0.257 4.577 4.320 0.000 0.000 0.275 7 K C -2.179 174.445 176.600 0.040 0.000 0.999 7 K CA -0.865 55.430 56.287 0.014 0.000 0.980 7 K CB 0.292 32.794 32.500 0.004 0.000 0.919 7 K HN 0.179 nan 8.250 nan 0.000 0.484 8 P HA -0.080 nan 4.420 nan 0.000 0.265 8 P C -0.175 177.167 177.300 0.070 0.000 1.187 8 P CA -0.072 63.092 63.100 0.108 0.000 0.766 8 P CB 0.534 32.309 31.700 0.126 0.000 0.820 9 D N 1.703 122.169 120.400 0.109 0.000 2.264 9 D HA -0.125 4.515 4.640 0.000 0.000 0.208 9 D C 0.437 176.694 176.300 -0.072 0.000 0.966 9 D CA 1.127 55.151 54.000 0.041 0.000 0.864 9 D CB 0.330 41.183 40.800 0.089 0.000 0.933 9 D HN 0.721 nan 8.370 nan 0.000 0.499 10 Q N -1.596 118.076 119.800 -0.214 0.000 2.687 10 Q HA 0.432 4.772 4.340 0.000 0.000 0.295 10 Q C -1.553 174.159 176.000 -0.480 0.000 0.920 10 Q CA -1.061 54.520 55.803 -0.369 0.000 0.766 10 Q CB 1.421 29.873 28.738 -0.477 0.000 1.467 10 Q HN -0.153 nan 8.270 nan 0.000 0.415 11 V N 2.339 122.046 119.914 -0.345 0.000 2.387 11 V HA 0.187 4.307 4.120 0.000 0.000 0.260 11 V C -0.947 174.973 176.094 -0.290 0.000 1.054 11 V CA -0.040 62.127 62.300 -0.221 0.000 0.967 11 V CB -0.957 30.799 31.823 -0.111 0.000 1.036 11 V HN 0.526 nan 8.190 nan 0.000 0.481 12 Y N 2.640 122.939 120.300 -0.003 0.000 2.319 12 Y HA 0.292 4.842 4.550 0.000 0.000 0.328 12 Y C 0.639 176.538 175.900 -0.002 0.000 1.133 12 Y CA -0.405 57.692 58.100 -0.006 0.000 1.265 12 Y CB 0.769 39.227 38.460 -0.003 0.000 1.218 12 Y HN 0.579 nan 8.280 nan 0.000 0.508 13 D N 2.224 122.704 120.400 0.134 0.000 2.396 13 D HA 0.192 4.832 4.640 0.000 0.000 0.225 13 D C 0.699 177.048 176.300 0.081 0.000 1.121 13 D CA -0.395 53.652 54.000 0.077 0.000 0.853 13 D CB 1.026 41.850 40.800 0.041 0.000 1.043 13 D HN 0.784 nan 8.370 nan 0.000 0.500 14 G N 2.077 110.919 108.800 0.071 0.000 3.233 14 G HA2 -0.066 3.894 3.960 0.000 0.000 0.227 14 G HA3 -0.066 3.894 3.960 0.000 0.000 0.227 14 G C 1.345 176.265 174.900 0.034 0.000 1.175 14 G CA 0.374 45.505 45.100 0.052 0.000 0.781 14 G HN 0.496 nan 8.290 nan 0.000 0.542 15 S N 0.703 116.422 115.700 0.030 0.000 2.419 15 S HA -0.094 4.376 4.470 0.000 0.000 0.235 15 S C 1.810 176.419 174.600 0.015 0.000 1.019 15 S CA 1.050 59.263 58.200 0.021 0.000 0.982 15 S CB -0.114 63.097 63.200 0.018 0.000 0.789 15 S HN 0.393 nan 8.310 nan 0.000 0.490 16 K N 1.110 121.518 120.400 0.013 0.000 2.374 16 K HA 0.362 4.682 4.320 0.000 0.000 0.196 16 K C 0.612 177.211 176.600 -0.001 0.000 1.023 16 K CA -0.049 56.240 56.287 0.004 0.000 1.103 16 K CB 0.030 32.531 32.500 0.003 0.000 0.848 16 K HN 0.686 nan 8.250 nan 0.000 0.528 17 I N -1.839 118.732 120.570 0.002 0.000 2.664 17 I HA 0.368 4.538 4.170 0.000 0.000 0.308 17 I C -0.419 175.695 176.117 -0.006 0.000 0.984 17 I CA -1.058 60.238 61.300 -0.007 0.000 1.213 17 I CB 1.279 39.275 38.000 -0.007 0.000 1.379 17 I HN -0.182 nan 8.210 nan 0.000 0.501 18 R N 3.886 124.375 120.500 -0.019 0.000 2.437 18 R HA 0.718 5.058 4.340 0.000 0.000 0.310 18 R C -1.898 174.386 176.300 -0.027 0.000 0.955 18 R CA -0.570 55.518 56.100 -0.020 0.000 0.851 18 R CB 1.881 32.159 30.300 -0.036 0.000 1.161 18 R HN 0.697 nan 8.270 nan 0.000 0.446 19 V N 3.175 123.088 119.914 -0.002 0.000 2.555 19 V HA 0.592 4.712 4.120 0.000 0.000 0.302 19 V C 0.389 176.504 176.094 0.035 0.000 1.038 19 V CA -0.760 61.545 62.300 0.009 0.000 0.887 19 V CB 1.857 33.705 31.823 0.042 0.000 0.991 19 V HN 0.942 nan 8.190 nan 0.000 0.434 20 G N 3.799 112.609 108.800 0.017 0.000 2.371 20 G HA2 0.752 4.712 3.960 0.000 0.000 0.326 20 G HA3 0.752 4.712 3.960 0.000 0.000 0.326 20 G C -0.972 174.091 174.900 0.271 0.000 1.127 20 G CA -0.509 44.688 45.100 0.161 0.000 0.885 20 G HN 0.603 nan 8.290 nan 0.000 0.477 21 I N 1.914 122.690 120.570 0.344 0.000 2.418 21 I HA 0.403 4.573 4.170 0.000 0.000 0.287 21 I C -0.713 175.514 176.117 0.183 0.000 1.008 21 I CA -0.609 60.836 61.300 0.243 0.000 1.104 21 I CB 2.068 40.190 38.000 0.203 0.000 1.264 21 I HN 0.326 nan 8.210 nan 0.000 0.438 22 I N 7.244 127.892 120.570 0.130 0.000 2.447 22 I HA 0.447 4.617 4.170 0.000 0.000 0.287 22 I C -1.144 174.982 176.117 0.014 0.000 1.023 22 I CA -0.234 61.024 61.300 -0.071 0.000 1.083 22 I CB 0.953 38.889 38.000 -0.106 0.000 1.245 22 I HN 0.696 nan 8.210 nan 0.000 0.434 23 H N 5.670 124.722 119.070 -0.030 0.000 2.690 23 H HA 0.875 5.431 4.556 0.000 0.000 0.368 23 H C -0.778 174.564 175.328 0.023 0.000 1.150 23 H CA -0.714 55.341 56.048 0.011 0.000 1.174 23 H CB 1.318 31.102 29.762 0.037 0.000 1.684 23 H HN 0.619 nan 8.280 nan 0.000 0.538 24 A N 1.850 124.795 122.820 0.208 0.000 2.296 24 A HA 0.395 4.715 4.320 0.000 0.000 0.264 24 A C 0.716 178.496 177.584 0.326 0.000 1.097 24 A CA -0.769 51.389 52.037 0.201 0.000 0.811 24 A CB 0.408 19.507 19.000 0.165 0.000 1.072 24 A HN 0.915 nan 8.150 nan 0.000 0.495 25 R N -1.118 119.569 120.500 0.311 0.000 2.437 25 R HA 0.055 4.395 4.340 0.000 0.000 0.257 25 R C -1.014 175.436 176.300 0.251 0.000 0.927 25 R CA -0.284 55.975 56.100 0.264 0.000 1.078 25 R CB 0.295 30.700 30.300 0.175 0.000 1.161 25 R HN 0.723 nan 8.270 nan 0.000 0.529 26 W N 2.488 123.835 121.300 0.077 0.000 2.216 26 W HA 0.122 4.782 4.660 0.000 0.000 0.326 26 W C 0.571 177.122 176.519 0.054 0.000 1.319 26 W CA 0.083 57.466 57.345 0.064 0.000 1.213 26 W CB 0.214 29.718 29.460 0.073 0.000 1.171 26 W HN 0.131 nan 8.180 nan 0.000 0.557 27 N N 1.515 120.338 118.700 0.205 0.000 2.756 27 N HA -0.242 4.498 4.740 0.000 0.000 0.248 27 N C 1.219 176.779 175.510 0.084 0.000 1.062 27 N CA 0.828 53.957 53.050 0.132 0.000 0.696 27 N CB -0.975 37.609 38.487 0.162 0.000 0.946 27 N HN 0.426 nan 8.380 nan 0.000 0.548 28 R N 0.789 121.322 120.500 0.055 0.000 2.091 28 R HA 0.005 4.345 4.340 0.000 0.000 0.238 28 R C 1.867 178.164 176.300 -0.004 0.000 1.136 28 R CA 1.896 58.014 56.100 0.030 0.000 0.959 28 R CB -0.521 29.794 30.300 0.023 0.000 0.856 28 R HN 0.286 nan 8.270 nan 0.000 0.437 29 V N 0.542 120.453 119.914 -0.006 0.000 2.343 29 V HA -0.245 3.875 4.120 0.000 0.000 0.247 29 V C 2.247 178.326 176.094 -0.025 0.000 1.051 29 V CA 2.063 64.353 62.300 -0.018 0.000 1.036 29 V CB -0.393 31.419 31.823 -0.017 0.000 0.654 29 V HN 0.312 nan 8.190 nan 0.000 0.451 30 I N -0.733 119.830 120.570 -0.012 0.000 2.202 30 I HA -0.204 3.966 4.170 0.000 0.000 0.242 30 I C 2.361 178.465 176.117 -0.021 0.000 1.091 30 I CA 1.199 62.489 61.300 -0.018 0.000 1.368 30 I CB -0.370 37.631 38.000 0.001 0.000 1.058 30 I HN 0.198 nan 8.210 nan 0.000 0.410 31 I N 1.013 121.576 120.570 -0.012 0.000 2.118 31 I HA -0.336 3.834 4.170 0.000 0.000 0.241 31 I C 2.200 178.242 176.117 -0.126 0.000 1.070 31 I CA 1.913 63.184 61.300 -0.049 0.000 1.327 31 I CB -1.250 36.708 38.000 -0.070 0.000 1.034 31 I HN 0.290 nan 8.210 nan 0.000 0.405 32 D N 0.895 121.214 120.400 -0.135 0.000 2.149 32 D HA -0.141 4.499 4.640 0.000 0.000 0.198 32 D C 2.226 178.479 176.300 -0.079 0.000 0.990 32 D CA 1.575 55.497 54.000 -0.130 0.000 0.839 32 D CB -0.094 40.657 40.800 -0.083 0.000 0.948 32 D HN 0.363 nan 8.370 nan 0.000 0.460 33 A N 0.415 123.199 122.820 -0.061 0.000 1.898 33 A HA -0.091 4.229 4.320 0.000 0.000 0.216 33 A C 2.390 179.934 177.584 -0.067 0.000 1.181 33 A CA 0.788 52.793 52.037 -0.053 0.000 0.620 33 A CB -0.693 18.275 19.000 -0.054 0.000 0.819 33 A HN 0.197 nan 8.150 nan 0.000 0.442 34 L N -0.581 120.600 121.223 -0.070 0.000 2.017 34 L HA -0.161 4.179 4.340 0.000 0.000 0.208 34 L C 2.541 179.400 176.870 -0.018 0.000 1.073 34 L CA 1.100 55.890 54.840 -0.084 0.000 0.745 34 L CB -0.615 41.450 42.059 0.011 0.000 0.894 34 L HN 0.237 nan 8.230 nan 0.000 0.432 35 V N 0.171 120.085 119.914 -0.001 0.000 2.287 35 V HA -0.341 3.779 4.120 0.000 0.000 0.248 35 V C 2.590 178.697 176.094 0.022 0.000 1.053 35 V CA 2.058 64.374 62.300 0.026 0.000 1.027 35 V CB -0.584 31.214 31.823 -0.042 0.000 0.646 35 V HN 0.463 nan 8.190 nan 0.000 0.447 36 K N 0.161 120.557 120.400 -0.007 0.000 2.057 36 K HA -0.154 4.166 4.320 0.000 0.000 0.207 36 K C 2.159 178.761 176.600 0.002 0.000 1.049 36 K CA 1.680 57.968 56.287 0.001 0.000 0.931 36 K CB -0.580 31.914 32.500 -0.010 0.000 0.714 36 K HN 0.495 nan 8.250 nan 0.000 0.440 37 G N 0.475 109.264 108.800 -0.018 0.000 2.421 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 37 G C 1.583 176.481 174.900 -0.004 0.000 1.171 37 G CA 0.938 46.021 45.100 -0.027 0.000 0.775 37 G HN 0.444 nan 8.290 nan 0.000 0.543 38 A N 0.790 123.620 122.820 0.017 0.000 1.877 38 A HA 0.019 4.339 4.320 0.000 0.000 0.216 38 A C 2.419 180.045 177.584 0.070 0.000 1.186 38 A CA 1.392 53.473 52.037 0.073 0.000 0.620 38 A CB -0.395 18.695 19.000 0.151 0.000 0.822 38 A HN 0.378 nan 8.150 nan 0.000 0.443 39 I N -0.533 120.074 120.570 0.062 0.000 2.179 39 I HA -0.279 3.891 4.170 0.000 0.000 0.242 39 I C 2.547 178.690 176.117 0.044 0.000 1.088 39 I CA 1.753 63.087 61.300 0.057 0.000 1.357 39 I CB -0.491 37.539 38.000 0.051 0.000 1.051 39 I HN 0.429 nan 8.210 nan 0.000 0.409 40 E N 0.289 120.509 120.200 0.032 0.000 2.085 40 E HA -0.290 4.060 4.350 0.000 0.000 0.194 40 E C 2.236 178.854 176.600 0.030 0.000 0.994 40 E CA 1.196 57.611 56.400 0.026 0.000 0.801 40 E CB -0.099 29.612 29.700 0.017 0.000 0.743 40 E HN 0.212 nan 8.360 nan 0.000 0.453 41 R N 0.838 121.358 120.500 0.034 0.000 2.075 41 R HA -0.049 4.291 4.340 0.000 0.000 0.232 41 R C 2.077 178.407 176.300 0.049 0.000 1.126 41 R CA 1.473 57.597 56.100 0.040 0.000 0.963 41 R CB -0.218 30.108 30.300 0.043 0.000 0.858 41 R HN 0.159 nan 8.270 nan 0.000 0.435 42 M N -0.510 119.123 119.600 0.055 0.000 2.117 42 M HA -0.063 4.417 4.480 0.000 0.000 0.262 42 M C 2.251 178.579 176.300 0.047 0.000 1.065 42 M CA 1.828 57.162 55.300 0.057 0.000 1.114 42 M CB -0.379 32.258 32.600 0.062 0.000 1.361 42 M HN 0.308 nan 8.290 nan 0.000 0.408 43 A N 0.537 123.382 122.820 0.041 0.000 1.933 43 A HA -0.162 4.158 4.320 0.000 0.000 0.218 43 A C 2.285 179.888 177.584 0.031 0.000 1.175 43 A CA 2.108 54.165 52.037 0.034 0.000 0.628 43 A CB -0.897 18.120 19.000 0.030 0.000 0.814 43 A HN 0.597 nan 8.150 nan 0.000 0.444 44 S N -0.298 115.421 115.700 0.031 0.000 2.447 44 S HA 0.004 4.474 4.470 0.000 0.000 0.233 44 S C 1.410 176.030 174.600 0.033 0.000 1.006 44 S CA 1.249 59.465 58.200 0.028 0.000 0.957 44 S CB -0.499 62.715 63.200 0.025 0.000 0.773 44 S HN 0.435 nan 8.310 nan 0.000 0.507 45 L N 0.897 122.146 121.223 0.044 0.000 2.629 45 L HA 0.386 4.726 4.340 0.000 0.000 0.230 45 L C 1.756 178.655 176.870 0.049 0.000 1.151 45 L CA 0.293 55.166 54.840 0.055 0.000 0.924 45 L CB -0.309 41.798 42.059 0.080 0.000 1.137 45 L HN 0.601 nan 8.230 nan 0.000 0.457 46 G N -0.309 108.514 108.800 0.037 0.000 2.176 46 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 46 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 46 G C 0.279 175.197 174.900 0.031 0.000 0.986 46 G CA -0.078 45.041 45.100 0.031 0.000 0.643 46 G HN 0.075 nan 8.290 nan 0.000 0.522 47 V N 2.357 122.292 119.914 0.035 0.000 2.585 47 V HA 0.273 4.393 4.120 0.000 0.000 0.296 47 V C 0.860 176.971 176.094 0.029 0.000 1.035 47 V CA -0.284 62.035 62.300 0.032 0.000 1.084 47 V CB 1.233 33.078 31.823 0.037 0.000 0.953 47 V HN 0.347 nan 8.190 nan 0.000 0.483 48 E N 4.003 124.217 120.200 0.024 0.000 2.373 48 E HA 0.083 4.433 4.350 0.000 0.000 0.267 48 E C 0.978 177.594 176.600 0.027 0.000 1.032 48 E CA -0.157 56.256 56.400 0.023 0.000 0.889 48 E CB 0.995 30.706 29.700 0.018 0.000 0.984 48 E HN 0.670 nan 8.360 nan 0.000 0.425 49 E N 1.715 121.931 120.200 0.027 0.000 2.153 49 E HA -0.193 4.157 4.350 0.000 0.000 0.194 49 E C 1.085 177.705 176.600 0.032 0.000 0.988 49 E CA 0.773 57.191 56.400 0.031 0.000 0.811 49 E CB 0.018 29.735 29.700 0.028 0.000 0.746 49 E HN 0.325 nan 8.360 nan 0.000 0.466 50 N N 0.825 119.541 118.700 0.027 0.000 2.453 50 N HA -0.060 4.680 4.740 0.000 0.000 0.183 50 N C 0.664 176.191 175.510 0.027 0.000 1.041 50 N CA 0.543 53.608 53.050 0.026 0.000 0.900 50 N CB 0.073 38.571 38.487 0.019 0.000 0.961 50 N HN 0.079 nan 8.380 nan 0.000 0.443 51 N N -0.050 118.666 118.700 0.027 0.000 2.251 51 N HA 0.206 4.946 4.740 0.000 0.000 0.217 51 N C -0.694 174.836 175.510 0.034 0.000 1.124 51 N CA 0.050 53.114 53.050 0.023 0.000 0.843 51 N CB 0.880 39.375 38.487 0.014 0.000 1.024 51 N HN 0.219 nan 8.380 nan 0.000 0.501 52 I N 1.860 122.460 120.570 0.049 0.000 2.355 52 I HA 0.313 4.483 4.170 0.000 0.000 0.288 52 I C -0.629 175.544 176.117 0.094 0.000 0.999 52 I CA -0.533 60.810 61.300 0.070 0.000 1.163 52 I CB 1.375 39.417 38.000 0.070 0.000 1.316 52 I HN -0.263 nan 8.210 nan 0.000 0.454 53 I N 7.045 127.698 120.570 0.138 0.000 2.378 53 I HA 0.431 4.601 4.170 0.000 0.000 0.291 53 I C -0.155 176.117 176.117 0.259 0.000 0.992 53 I CA -0.613 60.806 61.300 0.199 0.000 1.154 53 I CB 1.643 39.794 38.000 0.251 0.000 1.315 53 I HN 0.311 nan 8.210 nan 0.000 0.448 54 I N 4.777 125.429 120.570 0.136 0.000 2.377 54 I HA 0.473 4.643 4.170 0.000 0.000 0.293 54 I C 0.103 176.122 176.117 -0.162 0.000 0.987 54 I CA -0.522 60.806 61.300 0.048 0.000 1.185 54 I CB 1.573 39.619 38.000 0.076 0.000 1.341 54 I HN 0.565 nan 8.210 nan 0.000 0.455 55 E N 3.890 123.844 120.200 -0.410 0.000 2.392 55 E HA 0.736 5.086 4.350 0.000 0.000 0.269 55 E C -1.008 175.258 176.600 -0.556 0.000 0.924 55 E CA -0.485 55.547 56.400 -0.614 0.000 0.784 55 E CB 2.116 31.052 29.700 -1.273 0.000 1.292 55 E HN 0.723 nan 8.360 nan 0.000 0.447 56 T N -0.897 113.376 114.554 -0.468 0.000 2.896 56 T HA 0.784 5.134 4.350 0.000 0.000 0.297 56 T C -0.556 174.000 174.700 -0.240 0.000 1.108 56 T CA -0.325 61.491 62.100 -0.473 0.000 1.004 56 T CB 0.903 69.494 68.868 -0.462 0.000 1.159 56 T HN 0.775 nan 8.240 nan 0.000 0.499 57 V N -1.478 118.353 119.914 -0.140 0.000 3.130 57 V HA 0.702 4.822 4.120 0.000 0.000 0.310 57 V C -2.477 173.652 176.094 0.058 0.000 1.158 57 V CA -2.516 59.770 62.300 -0.024 0.000 1.029 57 V CB 1.393 33.223 31.823 0.012 0.000 1.057 57 V HN 0.604 nan 8.190 nan 0.000 0.436 58 P HA 0.169 nan 4.420 nan 0.000 0.213 58 P C 0.636 178.129 177.300 0.321 0.000 1.170 58 P CA 1.959 65.175 63.100 0.194 0.000 0.893 58 P CB 0.023 31.835 31.700 0.188 0.000 0.784 59 G N -2.366 106.569 108.800 0.225 0.000 2.733 59 G HA2 0.348 4.308 3.960 0.000 0.000 0.288 59 G HA3 0.348 4.308 3.960 0.000 0.000 0.288 59 G C 0.615 175.535 174.900 0.034 0.000 1.373 59 G CA -0.145 45.016 45.100 0.102 0.000 0.895 59 G HN -0.158 nan 8.290 nan 0.000 0.479 60 S N -1.060 114.604 115.700 -0.060 0.000 2.399 60 S HA -0.163 4.307 4.470 0.000 0.000 0.231 60 S C 1.741 176.348 174.600 0.011 0.000 1.022 60 S CA 1.289 59.472 58.200 -0.028 0.000 0.983 60 S CB -0.421 62.734 63.200 -0.075 0.000 0.803 60 S HN 0.514 nan 8.310 nan 0.000 0.480 61 Y N 2.086 122.325 120.300 -0.101 0.000 2.333 61 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 61 Y C 1.774 177.672 175.900 -0.002 0.000 1.144 61 Y CA 1.281 59.343 58.100 -0.063 0.000 1.228 61 Y CB 0.012 38.418 38.460 -0.090 0.000 0.985 61 Y HN 0.169 nan 8.280 nan 0.000 0.542 62 E N -0.091 120.222 120.200 0.187 0.000 2.502 62 E HA -0.029 4.321 4.350 0.000 0.000 0.194 62 E C 1.869 178.525 176.600 0.093 0.000 1.062 62 E CA 0.287 56.785 56.400 0.163 0.000 0.867 62 E CB -0.219 29.574 29.700 0.154 0.000 0.888 62 E HN 0.515 nan 8.360 nan 0.000 0.510 63 L N 0.581 121.827 121.223 0.038 0.000 2.046 63 L HA -0.124 4.216 4.340 0.000 0.000 0.208 63 L C -0.700 176.188 176.870 0.030 0.000 1.077 63 L CA 1.345 56.197 54.840 0.020 0.000 0.747 63 L CB -1.193 40.863 42.059 -0.005 0.000 0.896 63 L HN 0.170 nan 8.230 nan 0.000 0.432 64 P HA -0.224 nan 4.420 nan 0.000 0.214 64 P C 1.389 178.773 177.300 0.140 0.000 1.162 64 P CA 1.464 64.593 63.100 0.048 0.000 0.879 64 P CB -0.168 31.530 31.700 -0.002 0.000 0.786 65 W N 0.550 121.829 121.300 -0.035 0.000 2.418 65 W HA -0.049 4.611 4.660 -0.000 0.000 0.292 65 W C 2.060 178.592 176.519 0.021 0.000 1.213 65 W CA 1.457 58.800 57.345 -0.003 0.000 1.283 65 W CB -0.720 28.743 29.460 0.005 0.000 1.119 65 W HN -0.061 nan 8.180 nan 0.000 0.542 66 G N 0.390 109.240 108.800 0.084 0.000 2.440 66 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 66 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 66 G C 1.390 176.272 174.900 -0.031 0.000 1.154 66 G CA 1.735 46.825 45.100 -0.017 0.000 0.767 66 G HN 0.227 nan 8.290 nan 0.000 0.552 67 T N 0.611 115.174 114.554 0.015 0.000 2.746 67 T HA -0.078 4.272 4.350 0.000 0.000 0.267 67 T C 2.282 176.962 174.700 -0.034 0.000 1.039 67 T CA 1.393 63.537 62.100 0.073 0.000 1.142 67 T CB -0.146 68.754 68.868 0.054 0.000 0.866 67 T HN 0.194 nan 8.240 nan 0.000 0.444 68 K N 1.121 121.422 120.400 -0.165 0.000 2.032 68 K HA -0.125 4.195 4.320 0.000 0.000 0.209 68 K C 2.259 178.636 176.600 -0.370 0.000 1.048 68 K CA 1.308 57.413 56.287 -0.304 0.000 0.927 68 K CB -0.105 32.103 32.500 -0.487 0.000 0.712 68 K HN 0.153 nan 8.250 nan 0.000 0.441 69 R N -0.255 119.960 120.500 -0.475 0.000 2.119 69 R HA -0.063 4.277 4.340 0.000 0.000 0.222 69 R C 2.196 178.444 176.300 -0.087 0.000 1.088 69 R CA 0.508 56.397 56.100 -0.352 0.000 0.984 69 R CB -0.793 29.248 30.300 -0.432 0.000 0.884 69 R HN 0.250 nan 8.270 nan 0.000 0.447 70 F N 1.585 121.418 119.950 -0.194 0.000 2.134 70 F HA -0.124 4.403 4.527 0.000 0.000 0.299 70 F C 2.037 177.772 175.800 -0.108 0.000 1.097 70 F CA 0.727 58.653 58.000 -0.122 0.000 1.264 70 F CB -0.554 38.386 39.000 -0.099 0.000 1.001 70 F HN -0.302 nan 8.300 nan 0.000 0.479 71 V N 0.690 120.506 119.914 -0.164 0.000 2.295 71 V HA -0.295 3.825 4.120 0.000 0.000 0.246 71 V C 2.268 178.255 176.094 -0.178 0.000 1.049 71 V CA 2.256 64.398 62.300 -0.264 0.000 1.024 71 V CB -0.700 31.002 31.823 -0.200 0.000 0.648 71 V HN 0.222 nan 8.190 nan 0.000 0.447 72 D N -0.358 119.958 120.400 -0.140 0.000 2.104 72 D HA -0.193 4.447 4.640 0.000 0.000 0.194 72 D C 2.297 178.552 176.300 -0.074 0.000 0.994 72 D CA 1.473 55.407 54.000 -0.109 0.000 0.830 72 D CB -0.297 40.431 40.800 -0.121 0.000 0.959 72 D HN 0.318 nan 8.370 nan 0.000 0.452 73 R N 0.304 120.779 120.500 -0.043 0.000 2.081 73 R HA -0.128 4.212 4.340 0.000 0.000 0.235 73 R C 2.139 178.429 176.300 -0.017 0.000 1.131 73 R CA 1.126 57.224 56.100 -0.005 0.000 0.960 73 R CB 0.124 30.458 30.300 0.057 0.000 0.856 73 R HN 0.098 nan 8.270 nan 0.000 0.436 74 Q N -0.200 119.564 119.800 -0.060 0.000 2.079 74 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 74 Q C 2.027 177.976 176.000 -0.084 0.000 0.974 74 Q CA 1.654 57.401 55.803 -0.093 0.000 0.840 74 Q CB -0.239 28.363 28.738 -0.227 0.000 0.898 74 Q HN 0.426 nan 8.270 nan 0.000 0.430 75 A N 1.044 123.807 122.820 -0.095 0.000 1.898 75 A HA -0.176 4.144 4.320 0.000 0.000 0.216 75 A C 2.122 179.676 177.584 -0.050 0.000 1.181 75 A CA 1.623 53.615 52.037 -0.075 0.000 0.620 75 A CB -0.371 18.581 19.000 -0.080 0.000 0.819 75 A HN 0.252 nan 8.150 nan 0.000 0.442 76 K N -0.485 119.890 120.400 -0.041 0.000 2.148 76 K HA 0.040 4.360 4.320 0.000 0.000 0.204 76 K C 1.475 178.064 176.600 -0.019 0.000 1.050 76 K CA 0.878 57.149 56.287 -0.026 0.000 0.942 76 K CB -0.235 32.252 32.500 -0.021 0.000 0.724 76 K HN 0.487 nan 8.250 nan 0.000 0.446 77 L N -0.400 120.812 121.223 -0.018 0.000 2.552 77 L HA 0.060 4.400 4.340 0.000 0.000 0.227 77 L C 1.011 177.872 176.870 -0.015 0.000 1.146 77 L CA 0.565 55.398 54.840 -0.011 0.000 0.858 77 L CB 0.031 42.088 42.059 -0.004 0.000 0.969 77 L HN 0.483 nan 8.230 nan 0.000 0.451 78 G N 0.289 109.075 108.800 -0.023 0.000 2.147 78 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 78 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 78 G C 0.258 175.142 174.900 -0.027 0.000 1.005 78 G CA -0.099 44.987 45.100 -0.024 0.000 0.713 78 G HN 0.217 nan 8.290 nan 0.000 0.515 79 K N 0.498 120.877 120.400 -0.035 0.000 3.253 79 K HA 0.281 4.601 4.320 0.000 0.000 0.174 79 K C -2.592 173.967 176.600 -0.069 0.000 1.071 79 K CA -1.461 54.802 56.287 -0.040 0.000 0.836 79 K CB 2.007 34.492 32.500 -0.025 0.000 0.922 79 K HN 0.338 nan 8.250 nan 0.000 0.565 80 P HA 0.068 nan 4.420 nan 0.000 0.269 80 P C 0.177 177.404 177.300 -0.122 0.000 1.209 80 P CA -0.158 62.879 63.100 -0.106 0.000 0.776 80 P CB 0.987 32.635 31.700 -0.087 0.000 0.876 81 L N 2.601 123.719 121.223 -0.174 0.000 2.395 81 L HA 0.167 4.507 4.340 0.000 0.000 0.269 81 L C 1.507 178.303 176.870 -0.122 0.000 1.133 81 L CA -0.063 54.673 54.840 -0.173 0.000 0.812 81 L CB 0.280 42.175 42.059 -0.273 0.000 1.125 81 L HN 0.329 nan 8.230 nan 0.000 0.452 82 D N 0.664 121.009 120.400 -0.091 0.000 2.327 82 D HA 0.109 4.749 4.640 0.000 0.000 0.205 82 D C 0.005 176.268 176.300 -0.061 0.000 0.989 82 D CA 0.813 54.770 54.000 -0.071 0.000 0.873 82 D CB 1.417 42.185 40.800 -0.052 0.000 0.955 82 D HN 0.199 nan 8.370 nan 0.000 0.515 83 V N 0.066 119.943 119.914 -0.062 0.000 3.167 83 V HA 0.433 4.553 4.120 0.000 0.000 0.293 83 V C -1.946 174.123 176.094 -0.041 0.000 1.379 83 V CA -0.794 61.483 62.300 -0.040 0.000 1.019 83 V CB 2.568 34.384 31.823 -0.013 0.000 1.115 83 V HN -0.203 nan 8.190 nan 0.000 0.442 84 V N 6.180 126.082 119.914 -0.021 0.000 2.925 84 V HA 0.686 4.806 4.120 0.000 0.000 0.311 84 V C -1.078 175.040 176.094 0.039 0.000 1.104 84 V CA -0.486 61.820 62.300 0.010 0.000 0.954 84 V CB 2.144 33.956 31.823 -0.019 0.000 1.022 84 V HN 0.781 nan 8.190 nan 0.000 0.427 85 I N 7.896 128.514 120.570 0.079 0.000 2.464 85 I HA 0.399 4.569 4.170 0.000 0.000 0.277 85 I C -2.508 173.641 176.117 0.052 0.000 1.040 85 I CA -1.789 59.544 61.300 0.055 0.000 1.153 85 I CB 1.930 39.997 38.000 0.112 0.000 1.274 85 I HN 0.452 nan 8.210 nan 0.000 0.469 86 P HA 0.342 nan 4.420 nan 0.000 0.281 86 P C -0.583 176.656 177.300 -0.101 0.000 1.252 86 P CA 0.082 63.174 63.100 -0.013 0.000 0.778 86 P CB 1.332 33.017 31.700 -0.024 0.000 0.895 87 I N 2.500 123.061 120.570 -0.014 0.000 2.498 87 I HA 0.670 4.840 4.170 0.000 0.000 0.290 87 I C 0.426 176.561 176.117 0.030 0.000 1.032 87 I CA -0.417 60.873 61.300 -0.017 0.000 1.073 87 I CB 2.466 40.559 38.000 0.155 0.000 1.251 87 I HN 0.415 nan 8.210 nan 0.000 0.426 88 G N 4.513 113.294 108.800 -0.031 0.000 2.718 88 G HA2 0.645 4.605 3.960 0.000 0.000 0.295 88 G HA3 0.645 4.605 3.960 0.000 0.000 0.295 88 G C -1.887 173.026 174.900 0.021 0.000 1.421 88 G CA -0.411 44.697 45.100 0.015 0.000 0.902 88 G HN 0.278 nan 8.290 nan 0.000 0.501 89 V N 1.503 121.462 119.914 0.075 0.000 2.443 89 V HA 0.509 4.629 4.120 0.000 0.000 0.293 89 V C -0.400 175.764 176.094 0.116 0.000 1.021 89 V CA -0.496 61.861 62.300 0.096 0.000 0.848 89 V CB 1.244 33.135 31.823 0.114 0.000 0.998 89 V HN 0.599 nan 8.190 nan 0.000 0.424 90 L N 6.291 127.593 121.223 0.132 0.000 2.333 90 L HA 0.657 4.997 4.340 0.000 0.000 0.280 90 L C -0.726 176.361 176.870 0.362 0.000 1.004 90 L CA -0.255 54.712 54.840 0.211 0.000 0.820 90 L CB 1.903 44.039 42.059 0.129 0.000 1.247 90 L HN 0.491 nan 8.230 nan 0.000 0.416 91 I N 3.122 123.853 120.570 0.270 0.000 2.466 91 I HA 0.275 4.445 4.170 0.000 0.000 0.289 91 I C -0.188 175.826 176.117 -0.173 0.000 1.026 91 I CA -1.000 60.324 61.300 0.041 0.000 1.078 91 I CB 2.026 40.053 38.000 0.046 0.000 1.249 91 I HN 0.416 nan 8.210 nan 0.000 0.429 92 K N 4.413 124.348 120.400 -0.776 0.000 2.484 92 K HA 0.290 4.610 4.320 0.000 0.000 0.280 92 K C 0.154 176.606 176.600 -0.247 0.000 1.013 92 K CA 0.417 56.208 56.287 -0.827 0.000 1.029 92 K CB 0.516 32.429 32.500 -0.979 0.000 0.902 92 K HN 0.723 nan 8.250 nan 0.000 0.481 93 G N 1.323 110.078 108.800 -0.076 0.000 3.099 93 G HA2 0.147 4.107 3.960 0.000 0.000 0.151 93 G HA3 0.147 4.107 3.960 0.000 0.000 0.151 93 G C 0.043 174.945 174.900 0.004 0.000 1.265 93 G CA -0.331 44.772 45.100 0.005 0.000 0.981 93 G HN 0.564 nan 8.290 nan 0.000 0.601 94 S N -0.656 115.062 115.700 0.031 0.000 2.486 94 S HA 0.134 4.604 4.470 0.000 0.000 0.220 94 S C 1.393 176.018 174.600 0.042 0.000 1.011 94 S CA 0.935 59.150 58.200 0.025 0.000 0.921 94 S CB -0.051 63.162 63.200 0.021 0.000 0.785 94 S HN 0.915 nan 8.310 nan 0.000 0.517 95 T N -0.788 113.806 114.554 0.067 0.000 2.892 95 T HA 0.409 4.759 4.350 0.000 0.000 0.280 95 T C 0.758 175.543 174.700 0.143 0.000 1.004 95 T CA -0.672 61.483 62.100 0.091 0.000 0.950 95 T CB 0.438 69.349 68.868 0.072 0.000 1.309 95 T HN -0.143 nan 8.240 nan 0.000 0.592 96 M N 0.120 119.834 119.600 0.190 0.000 2.494 96 M HA 0.153 4.633 4.480 0.000 0.000 0.232 96 M C 1.666 178.131 176.300 0.276 0.000 1.137 96 M CA 0.297 55.707 55.300 0.184 0.000 1.012 96 M CB -1.745 30.989 32.600 0.223 0.000 1.567 96 M HN 0.759 nan 8.290 nan 0.000 0.486 97 H N -0.574 118.601 119.070 0.176 0.000 2.352 97 H HA -0.224 4.332 4.556 0.000 0.000 0.299 97 H C 1.910 177.313 175.328 0.124 0.000 1.097 97 H CA 1.744 57.886 56.048 0.157 0.000 1.311 97 H CB 0.048 29.867 29.762 0.095 0.000 1.377 97 H HN 0.347 nan 8.280 nan 0.000 0.504 98 F N 2.151 122.146 119.950 0.076 0.000 2.091 98 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 98 F C 2.124 177.889 175.800 -0.058 0.000 1.103 98 F CA 1.899 59.892 58.000 -0.010 0.000 1.228 98 F CB -0.191 38.809 39.000 -0.000 0.000 0.984 98 F HN 0.082 nan 8.300 nan 0.000 0.477 99 E N -0.480 119.649 120.200 -0.119 0.000 2.051 99 E HA -0.208 4.142 4.350 0.000 0.000 0.192 99 E C 2.018 178.391 176.600 -0.377 0.000 0.991 99 E CA 2.043 58.227 56.400 -0.359 0.000 0.799 99 E CB -0.709 28.772 29.700 -0.365 0.000 0.748 99 E HN 0.556 nan 8.360 nan 0.000 0.449 100 Y N 0.226 120.488 120.300 -0.064 0.000 2.200 100 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 100 Y C 2.094 177.940 175.900 -0.090 0.000 1.137 100 Y CA 0.784 58.846 58.100 -0.064 0.000 1.163 100 Y CB -0.405 38.030 38.460 -0.041 0.000 0.988 100 Y HN 0.033 nan 8.280 nan 0.000 0.518 101 I N -1.226 119.324 120.570 -0.033 0.000 2.202 101 I HA -0.284 3.886 4.170 0.000 0.000 0.242 101 I C 2.348 178.408 176.117 -0.095 0.000 1.091 101 I CA 1.326 62.607 61.300 -0.031 0.000 1.368 101 I CB -0.530 37.394 38.000 -0.125 0.000 1.058 101 I HN 0.055 nan 8.210 nan 0.000 0.410 102 S N 0.380 115.932 115.700 -0.247 0.000 2.359 102 S HA -0.257 4.213 4.470 0.000 0.000 0.224 102 S C 1.688 176.216 174.600 -0.119 0.000 1.035 102 S CA 1.963 60.002 58.200 -0.269 0.000 1.018 102 S CB -0.370 62.488 63.200 -0.571 0.000 0.876 102 S HN 0.491 nan 8.310 nan 0.000 0.448 103 D N 1.361 121.704 120.400 -0.094 0.000 2.084 103 D HA -0.102 4.538 4.640 0.000 0.000 0.194 103 D C 2.259 178.632 176.300 0.121 0.000 0.990 103 D CA 1.860 55.883 54.000 0.039 0.000 0.826 103 D CB -0.370 40.452 40.800 0.037 0.000 0.971 103 D HN 0.432 nan 8.370 nan 0.000 0.453 104 S N -1.416 114.321 115.700 0.063 0.000 2.383 104 S HA -0.127 4.343 4.470 0.000 0.000 0.227 104 S C 2.095 176.672 174.600 -0.038 0.000 1.026 104 S CA 1.575 59.791 58.200 0.026 0.000 0.981 104 S CB -0.903 62.309 63.200 0.020 0.000 0.818 104 S HN 0.229 nan 8.310 nan 0.000 0.472 105 T N 2.269 116.777 114.554 -0.077 0.000 2.777 105 T HA -0.066 4.284 4.350 0.000 0.000 0.266 105 T C 1.998 176.688 174.700 -0.015 0.000 1.040 105 T CA 1.920 63.963 62.100 -0.096 0.000 1.141 105 T CB -0.973 67.841 68.868 -0.090 0.000 0.868 105 T HN 0.567 nan 8.240 nan 0.000 0.444 106 T N 0.872 115.432 114.554 0.009 0.000 2.708 106 T HA -0.110 4.240 4.350 0.000 0.000 0.266 106 T C 1.774 176.368 174.700 -0.178 0.000 1.037 106 T CA 1.454 63.521 62.100 -0.055 0.000 1.146 106 T CB -0.430 68.332 68.868 -0.176 0.000 0.865 106 T HN 0.526 nan 8.240 nan 0.000 0.435 107 H N 0.873 119.881 119.070 -0.104 0.000 2.353 107 H HA 0.140 4.696 4.556 0.000 0.000 0.300 107 H C 2.431 177.711 175.328 -0.081 0.000 1.090 107 H CA 1.390 57.379 56.048 -0.099 0.000 1.327 107 H CB -0.300 29.416 29.762 -0.078 0.000 1.383 107 H HN 0.377 nan 8.280 nan 0.000 0.508 108 A N 0.517 123.362 122.820 0.042 0.000 1.902 108 A HA -0.118 4.202 4.320 0.000 0.000 0.217 108 A C 2.288 179.867 177.584 -0.008 0.000 1.181 108 A CA 1.240 53.277 52.037 -0.000 0.000 0.623 108 A CB -0.680 18.290 19.000 -0.051 0.000 0.818 108 A HN 0.332 nan 8.150 nan 0.000 0.443 109 L N -1.658 119.556 121.223 -0.016 0.000 2.056 109 L HA -0.182 4.158 4.340 0.000 0.000 0.207 109 L C 2.739 179.590 176.870 -0.032 0.000 1.078 109 L CA 1.658 56.495 54.840 -0.006 0.000 0.749 109 L CB -0.463 41.620 42.059 0.040 0.000 0.901 109 L HN 0.515 nan 8.230 nan 0.000 0.433 110 M N 0.427 119.980 119.600 -0.079 0.000 2.086 110 M HA -0.177 4.303 4.480 0.000 0.000 0.261 110 M C 1.790 178.056 176.300 -0.057 0.000 1.067 110 M CA 1.833 57.070 55.300 -0.104 0.000 1.116 110 M CB -0.495 31.997 32.600 -0.179 0.000 1.348 110 M HN 0.104 nan 8.290 nan 0.000 0.407 111 N N 0.135 118.818 118.700 -0.029 0.000 2.512 111 N HA -0.055 4.685 4.740 0.000 0.000 0.183 111 N C 1.510 177.017 175.510 -0.005 0.000 1.073 111 N CA 0.707 53.751 53.050 -0.010 0.000 0.911 111 N CB -0.413 38.080 38.487 0.011 0.000 0.964 111 N HN 0.351 nan 8.380 nan 0.000 0.447 112 L N 1.575 122.795 121.223 -0.005 0.000 2.217 112 L HA -0.066 4.274 4.340 0.000 0.000 0.211 112 L C 1.980 178.842 176.870 -0.014 0.000 1.107 112 L CA 1.342 56.183 54.840 0.002 0.000 0.783 112 L CB -0.373 41.689 42.059 0.005 0.000 0.919 112 L HN 0.089 nan 8.230 nan 0.000 0.442 113 Q N -0.525 119.261 119.800 -0.024 0.000 2.112 113 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 113 Q C 2.079 178.061 176.000 -0.031 0.000 0.987 113 Q CA 2.093 57.877 55.803 -0.032 0.000 0.858 113 Q CB -0.306 28.408 28.738 -0.041 0.000 0.905 113 Q HN 0.655 nan 8.270 nan 0.000 0.420 114 E N 0.369 120.554 120.200 -0.025 0.000 2.150 114 E HA -0.184 4.166 4.350 0.000 0.000 0.193 114 E C 1.525 178.115 176.600 -0.017 0.000 0.985 114 E CA 0.736 57.123 56.400 -0.021 0.000 0.814 114 E CB 0.317 30.008 29.700 -0.015 0.000 0.752 114 E HN 0.104 nan 8.360 nan 0.000 0.466 115 K N 0.021 120.415 120.400 -0.011 0.000 2.076 115 K HA -0.059 4.261 4.320 0.000 0.000 0.204 115 K C 2.177 178.761 176.600 -0.027 0.000 1.051 115 K CA 1.255 57.538 56.287 -0.007 0.000 0.949 115 K CB -0.523 31.986 32.500 0.014 0.000 0.726 115 K HN 0.238 nan 8.250 nan 0.000 0.443 116 V N -1.039 118.851 119.914 -0.039 0.000 3.541 116 V HA 0.091 4.211 4.120 0.000 0.000 0.267 116 V C 0.061 176.120 176.094 -0.060 0.000 1.213 116 V CA 0.576 62.840 62.300 -0.061 0.000 1.149 116 V CB -0.752 31.027 31.823 -0.074 0.000 0.822 116 V HN 0.262 nan 8.190 nan 0.000 0.462 117 D N 0.786 121.158 120.400 -0.047 0.000 2.723 117 D HA -0.195 4.445 4.640 0.000 0.000 0.236 117 D C -0.143 176.124 176.300 -0.055 0.000 1.138 117 D CA 1.607 55.579 54.000 -0.047 0.000 0.676 117 D CB -1.078 39.694 40.800 -0.048 0.000 1.069 117 D HN 0.981 nan 8.370 nan 0.000 0.430 118 M N -3.937 115.632 119.600 -0.050 0.000 2.732 118 M HA 0.654 5.134 4.480 0.000 0.000 0.272 118 M C -3.057 173.223 176.300 -0.034 0.000 1.203 118 M CA -1.780 53.492 55.300 -0.047 0.000 0.841 118 M CB 1.907 34.469 32.600 -0.063 0.000 1.685 118 M HN -0.324 nan 8.290 nan 0.000 0.492 119 P HA 0.338 nan 4.420 nan 0.000 0.275 119 P C -1.156 176.135 177.300 -0.014 0.000 1.227 119 P CA -0.365 62.730 63.100 -0.009 0.000 0.781 119 P CB 0.925 32.639 31.700 0.023 0.000 0.906 120 V N 5.029 124.934 119.914 -0.015 0.000 2.376 120 V HA 0.227 4.347 4.120 0.000 0.000 0.287 120 V C 0.236 176.327 176.094 -0.005 0.000 1.015 120 V CA -0.717 61.576 62.300 -0.011 0.000 0.834 120 V CB 1.162 32.977 31.823 -0.013 0.000 1.001 120 V HN 0.411 nan 8.190 nan 0.000 0.428 121 I N 4.304 124.869 120.570 -0.009 0.000 2.575 121 I HA 0.188 4.358 4.170 0.000 0.000 0.285 121 I C 0.067 176.130 176.117 -0.090 0.000 1.085 121 I CA -0.149 61.136 61.300 -0.026 0.000 1.403 121 I CB 0.608 38.605 38.000 -0.006 0.000 1.409 121 I HN 0.530 nan 8.210 nan 0.000 0.557 122 F N 5.164 124.928 119.950 -0.310 0.000 2.423 122 F HA 0.473 5.000 4.527 0.000 0.000 0.356 122 F C 0.934 176.232 175.800 -0.837 0.000 1.170 122 F CA -0.947 56.813 58.000 -0.400 0.000 1.163 122 F CB 0.323 39.164 39.000 -0.263 0.000 1.318 122 F HN 0.472 nan 8.300 nan 0.000 0.569 123 G N 7.235 115.311 108.800 -1.207 0.000 3.959 123 G HA2 0.260 4.220 3.960 0.000 0.000 0.298 123 G HA3 0.260 4.220 3.960 0.000 0.000 0.298 123 G C -0.264 173.854 174.900 -1.303 0.000 1.211 123 G CA -0.284 43.595 45.100 -2.035 0.000 1.001 123 G HN 0.473 nan 8.290 nan 0.000 0.561 124 L N 1.272 121.706 121.223 -1.315 0.000 2.275 124 L HA 0.452 4.792 4.340 0.000 0.000 0.288 124 L C -0.093 176.496 176.870 -0.468 0.000 1.046 124 L CA -0.608 53.772 54.840 -0.768 0.000 0.805 124 L CB 1.813 43.424 42.059 -0.748 0.000 1.193 124 L HN -0.001 nan 8.230 nan 0.000 0.426 125 L N 3.396 124.556 121.223 -0.104 0.000 2.292 125 L HA 0.354 4.694 4.340 0.000 0.000 0.284 125 L C 0.302 177.216 176.870 0.073 0.000 1.065 125 L CA -0.318 54.549 54.840 0.045 0.000 0.806 125 L CB 1.460 43.580 42.059 0.103 0.000 1.175 125 L HN 0.613 nan 8.230 nan 0.000 0.431 126 T N -1.028 113.611 114.554 0.142 0.000 3.241 126 T HA 0.392 4.742 4.350 0.000 0.000 0.387 126 T C -0.372 174.562 174.700 0.389 0.000 1.451 126 T CA -0.602 61.666 62.100 0.279 0.000 1.363 126 T CB 0.097 69.046 68.868 0.134 0.000 1.074 126 T HN 0.407 nan 8.240 nan 0.000 0.598 127 C N 3.731 123.213 119.300 0.304 0.000 2.365 127 C HA 0.516 4.976 4.460 0.000 0.000 0.349 127 C C 1.952 176.874 174.990 -0.114 0.000 1.191 127 C CA -0.933 58.145 59.018 0.099 0.000 2.114 127 C CB 0.938 28.706 27.740 0.046 0.000 2.367 127 C HN 0.803 nan 8.230 nan 0.000 0.530 128 M N 1.249 120.773 119.600 -0.126 0.000 2.334 128 M HA 0.048 4.528 4.480 0.000 0.000 0.266 128 M C 1.021 177.216 176.300 -0.176 0.000 1.082 128 M CA 1.019 56.179 55.300 -0.233 0.000 1.141 128 M CB -1.449 31.072 32.600 -0.131 0.000 1.380 128 M HN 0.917 nan 8.290 nan 0.000 0.440 129 T N -3.449 111.046 114.554 -0.098 0.000 2.901 129 T HA 0.362 4.712 4.350 0.000 0.000 0.293 129 T C 0.641 175.317 174.700 -0.041 0.000 1.084 129 T CA -0.772 61.289 62.100 -0.066 0.000 1.008 129 T CB 2.692 71.531 68.868 -0.048 0.000 1.170 129 T HN 0.196 nan 8.240 nan 0.000 0.509 130 E N 0.032 120.215 120.200 -0.028 0.000 2.072 130 E HA -0.187 4.163 4.350 0.000 0.000 0.191 130 E C 1.699 178.282 176.600 -0.029 0.000 0.985 130 E CA 1.222 57.612 56.400 -0.016 0.000 0.801 130 E CB -0.006 29.689 29.700 -0.009 0.000 0.750 130 E HN 0.740 nan 8.360 nan 0.000 0.452 131 E N 0.956 121.136 120.200 -0.035 0.000 2.097 131 E HA -0.242 4.108 4.350 0.000 0.000 0.196 131 E C 1.970 178.540 176.600 -0.050 0.000 1.000 131 E CA 1.712 58.086 56.400 -0.043 0.000 0.804 131 E CB -0.130 29.548 29.700 -0.037 0.000 0.740 131 E HN 0.338 nan 8.360 nan 0.000 0.454 132 Q N -0.542 119.232 119.800 -0.042 0.000 2.050 132 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 132 Q C 2.208 178.169 176.000 -0.066 0.000 0.980 132 Q CA 1.641 57.417 55.803 -0.046 0.000 0.840 132 Q CB -0.291 28.430 28.738 -0.029 0.000 0.898 132 Q HN 0.393 nan 8.270 nan 0.000 0.424 133 A N 0.870 123.661 122.820 -0.048 0.000 1.877 133 A HA -0.185 4.135 4.320 0.000 0.000 0.216 133 A C 2.089 179.622 177.584 -0.084 0.000 1.186 133 A CA 1.204 53.211 52.037 -0.051 0.000 0.620 133 A CB -0.802 18.195 19.000 -0.006 0.000 0.822 133 A HN 0.300 nan 8.150 nan 0.000 0.443 134 L N -0.738 120.440 121.223 -0.074 0.000 2.013 134 L HA -0.261 4.079 4.340 0.000 0.000 0.212 134 L C 3.106 179.902 176.870 -0.123 0.000 1.073 134 L CA 1.304 56.089 54.840 -0.091 0.000 0.753 134 L CB -0.559 41.449 42.059 -0.085 0.000 0.890 134 L HN 0.453 nan 8.230 nan 0.000 0.432 135 A N -0.066 122.681 122.820 -0.121 0.000 1.933 135 A HA -0.190 4.130 4.320 0.000 0.000 0.218 135 A C 2.304 179.773 177.584 -0.191 0.000 1.175 135 A CA 1.446 53.407 52.037 -0.126 0.000 0.628 135 A CB -0.449 18.498 19.000 -0.088 0.000 0.814 135 A HN 0.344 nan 8.150 nan 0.000 0.444 136 R N -0.820 119.514 120.500 -0.276 0.000 2.307 136 R HA 0.168 4.508 4.340 0.000 0.000 0.199 136 R C 1.535 177.546 176.300 -0.481 0.000 1.000 136 R CA 0.644 56.405 56.100 -0.565 0.000 1.023 136 R CB -0.106 29.811 30.300 -0.639 0.000 0.908 136 R HN 0.467 nan 8.270 nan 0.000 0.473 137 A N -0.297 122.359 122.820 -0.274 0.000 2.390 137 A HA 0.326 4.646 4.320 0.000 0.000 0.232 137 A C 1.229 178.727 177.584 -0.144 0.000 1.233 137 A CA 0.389 52.300 52.037 -0.210 0.000 0.907 137 A CB 0.308 19.226 19.000 -0.136 0.000 0.967 137 A HN 0.305 nan 8.150 nan 0.000 0.512 138 G N 0.436 109.161 108.800 -0.126 0.000 2.147 138 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 138 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 138 G C 0.506 175.398 174.900 -0.013 0.000 1.005 138 G CA 0.561 45.650 45.100 -0.019 0.000 0.713 138 G HN 1.344 nan 8.290 nan 0.000 0.515 139 I N -1.762 118.740 120.570 -0.114 0.000 3.833 139 I HA 0.324 4.494 4.170 0.000 0.000 0.328 139 I C 0.126 176.091 176.117 -0.253 0.000 1.554 139 I CA -0.460 60.743 61.300 -0.162 0.000 1.116 139 I CB 0.139 38.090 38.000 -0.082 0.000 1.182 139 I HN 0.045 nan 8.210 nan 0.000 0.459 140 D N 1.057 121.280 120.400 -0.296 0.000 2.339 140 D HA 0.043 4.683 4.640 0.000 0.000 0.245 140 D C 0.852 176.925 176.300 -0.379 0.000 1.115 140 D CA -0.224 53.627 54.000 -0.248 0.000 0.917 140 D CB 1.218 41.919 40.800 -0.164 0.000 1.192 140 D HN 0.056 nan 8.370 nan 0.000 0.428 141 E N 1.335 121.404 120.200 -0.219 0.000 2.070 141 E HA -0.211 4.139 4.350 0.000 0.000 0.197 141 E C 1.755 178.282 176.600 -0.122 0.000 1.004 141 E CA 1.952 58.256 56.400 -0.160 0.000 0.805 141 E CB -0.550 29.108 29.700 -0.070 0.000 0.744 141 E HN 0.716 nan 8.360 nan 0.000 0.451 142 A N 0.690 123.461 122.820 -0.082 0.000 2.235 142 A HA -0.081 4.239 4.320 0.000 0.000 0.208 142 A C -0.065 177.569 177.584 0.083 0.000 1.172 142 A CA 0.127 52.174 52.037 0.017 0.000 0.786 142 A CB -0.580 18.427 19.000 0.011 0.000 0.804 142 A HN 0.323 nan 8.150 nan 0.000 0.479 143 H N 0.038 119.107 119.070 -0.002 0.000 2.592 143 H HA -0.156 4.400 4.556 0.000 0.000 0.323 143 H C 1.466 176.803 175.328 0.015 0.000 1.117 143 H CA 0.843 56.893 56.048 0.004 0.000 1.120 143 H CB -1.774 27.993 29.762 0.007 0.000 1.561 143 H HN 0.759 nan 8.280 nan 0.000 0.409 144 S N -1.511 114.230 115.700 0.068 0.000 2.461 144 S HA 0.047 4.517 4.470 0.000 0.000 0.228 144 S C 1.400 176.050 174.600 0.082 0.000 1.005 144 S CA 0.894 59.131 58.200 0.062 0.000 0.942 144 S CB 0.568 63.784 63.200 0.027 0.000 0.776 144 S HN 0.400 nan 8.310 nan 0.000 0.514 145 M N 0.361 120.018 119.600 0.095 0.000 2.315 145 M HA 0.443 4.923 4.480 0.000 0.000 0.227 145 M C -0.051 176.388 176.300 0.232 0.000 1.356 145 M CA -0.713 54.680 55.300 0.156 0.000 1.829 145 M CB 0.887 33.553 32.600 0.109 0.000 1.261 145 M HN 0.422 nan 8.290 nan 0.000 0.901 146 H N -0.595 118.529 119.070 0.091 0.000 2.948 146 H HA 0.349 4.905 4.556 0.000 0.000 0.315 146 H C -1.939 173.438 175.328 0.081 0.000 1.360 146 H CA -0.907 55.185 56.048 0.074 0.000 1.125 146 H CB 0.487 30.277 29.762 0.047 0.000 1.844 146 H HN 0.421 nan 8.280 nan 0.000 0.529 147 N N 0.896 119.509 118.700 -0.145 0.000 2.399 147 N HA 0.022 4.762 4.740 0.000 0.000 0.259 147 N C 0.620 175.909 175.510 -0.370 0.000 1.160 147 N CA 0.278 53.188 53.050 -0.233 0.000 0.946 147 N CB -0.318 38.106 38.487 -0.104 0.000 1.156 147 N HN 0.573 nan 8.380 nan 0.000 0.489 148 H N 1.916 120.538 119.070 -0.746 0.000 2.489 148 H HA -0.073 4.483 4.556 0.000 0.000 0.293 148 H C 1.562 176.097 175.328 -1.322 0.000 1.066 148 H CA 0.677 56.192 56.048 -0.889 0.000 1.305 148 H CB 0.456 29.756 29.762 -0.771 0.000 1.386 148 H HN 0.685 nan 8.280 nan 0.000 0.551 149 G N 1.137 109.351 108.800 -0.978 0.000 2.442 149 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 149 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 149 G C 1.420 176.129 174.900 -0.319 0.000 1.141 149 G CA 0.724 45.392 45.100 -0.720 0.000 0.763 149 G HN 0.460 nan 8.290 nan 0.000 0.554 150 E N 0.623 120.696 120.200 -0.213 0.000 2.085 150 E HA -0.129 4.221 4.350 0.000 0.000 0.194 150 E C 2.111 178.694 176.600 -0.030 0.000 0.994 150 E CA 1.186 57.551 56.400 -0.059 0.000 0.801 150 E CB -0.063 29.643 29.700 0.010 0.000 0.743 150 E HN 0.344 nan 8.360 nan 0.000 0.453 151 D N -0.111 120.232 120.400 -0.095 0.000 2.144 151 D HA -0.159 4.481 4.640 0.000 0.000 0.199 151 D C 1.645 178.044 176.300 0.165 0.000 0.984 151 D CA 0.781 54.787 54.000 0.010 0.000 0.834 151 D CB -0.266 40.519 40.800 -0.026 0.000 0.955 151 D HN 0.333 nan 8.370 nan 0.000 0.465 152 W N 1.408 122.741 121.300 0.054 0.000 2.388 152 W HA 0.112 4.772 4.660 -0.000 0.000 0.294 152 W C 2.519 179.064 176.519 0.044 0.000 1.212 152 W CA 0.705 58.078 57.345 0.047 0.000 1.271 152 W CB -1.453 28.031 29.460 0.041 0.000 1.126 152 W HN 0.013 nan 8.180 nan 0.000 0.535 153 G N 0.432 109.374 108.800 0.236 0.000 2.402 153 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 153 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 153 G C 1.817 176.788 174.900 0.118 0.000 1.162 153 G CA 1.734 46.925 45.100 0.153 0.000 0.777 153 G HN 0.234 nan 8.290 nan 0.000 0.539 154 A N 1.274 124.161 122.820 0.111 0.000 1.877 154 A HA 0.258 4.578 4.320 0.000 0.000 0.216 154 A C 2.827 180.457 177.584 0.076 0.000 1.186 154 A CA 2.283 54.377 52.037 0.095 0.000 0.620 154 A CB -0.851 18.206 19.000 0.095 0.000 0.822 154 A HN 0.785 nan 8.150 nan 0.000 0.443 155 A N -0.134 122.751 122.820 0.107 0.000 1.902 155 A HA 0.132 4.452 4.320 0.000 0.000 0.217 155 A C 2.501 180.112 177.584 0.045 0.000 1.181 155 A CA 2.168 54.254 52.037 0.083 0.000 0.623 155 A CB -1.014 18.071 19.000 0.142 0.000 0.818 155 A HN 1.076 nan 8.150 nan 0.000 0.443 156 A N -0.579 122.285 122.820 0.072 0.000 1.902 156 A HA -0.014 4.306 4.320 0.000 0.000 0.217 156 A C 2.246 179.829 177.584 -0.000 0.000 1.181 156 A CA 1.860 53.924 52.037 0.045 0.000 0.623 156 A CB -0.940 18.102 19.000 0.070 0.000 0.818 156 A HN 0.396 nan 8.150 nan 0.000 0.443 157 V N 0.023 119.935 119.914 -0.004 0.000 2.295 157 V HA -0.274 3.846 4.120 0.000 0.000 0.246 157 V C 2.550 178.539 176.094 -0.175 0.000 1.049 157 V CA 2.332 64.612 62.300 -0.035 0.000 1.024 157 V CB -0.758 31.081 31.823 0.027 0.000 0.648 157 V HN 0.804 nan 8.190 nan 0.000 0.447 158 E N -0.320 119.684 120.200 -0.326 0.000 2.058 158 E HA -0.259 4.091 4.350 0.000 0.000 0.194 158 E C 2.295 178.644 176.600 -0.419 0.000 0.997 158 E CA 1.627 57.557 56.400 -0.784 0.000 0.801 158 E CB -0.091 29.170 29.700 -0.732 0.000 0.746 158 E HN 0.359 nan 8.360 nan 0.000 0.450 159 M N 0.350 119.868 119.600 -0.137 0.000 2.175 159 M HA -0.074 4.406 4.480 0.000 0.000 0.264 159 M C 2.414 178.728 176.300 0.023 0.000 1.063 159 M CA 1.464 56.797 55.300 0.054 0.000 1.119 159 M CB -1.110 31.552 32.600 0.103 0.000 1.377 159 M HN 0.264 nan 8.290 nan 0.000 0.415 160 A N -0.232 122.567 122.820 -0.035 0.000 1.898 160 A HA -0.057 4.263 4.320 0.000 0.000 0.216 160 A C 2.453 180.001 177.584 -0.060 0.000 1.181 160 A CA 1.593 53.610 52.037 -0.033 0.000 0.620 160 A CB -0.888 18.093 19.000 -0.032 0.000 0.819 160 A HN 0.282 nan 8.150 nan 0.000 0.442 161 V N -0.035 119.819 119.914 -0.098 0.000 2.358 161 V HA -0.199 3.921 4.120 0.000 0.000 0.246 161 V C 2.522 178.558 176.094 -0.095 0.000 1.047 161 V CA 2.332 64.594 62.300 -0.065 0.000 1.035 161 V CB -0.494 31.330 31.823 0.001 0.000 0.658 161 V HN 0.643 nan 8.190 nan 0.000 0.452 162 K N -1.090 119.161 120.400 -0.248 0.000 2.137 162 K HA 0.031 4.351 4.320 0.000 0.000 0.202 162 K C 1.411 177.747 176.600 -0.440 0.000 1.052 162 K CA 1.260 57.281 56.287 -0.444 0.000 0.961 162 K CB 0.128 32.122 32.500 -0.843 0.000 0.741 162 K HN 0.492 nan 8.250 nan 0.000 0.452 163 F N -0.246 119.751 119.950 0.079 0.000 2.798 163 F HA 0.295 4.822 4.527 0.000 0.000 0.328 163 F C 0.981 176.742 175.800 -0.065 0.000 1.098 163 F CA -0.840 57.221 58.000 0.102 0.000 1.172 163 F CB 0.813 39.861 39.000 0.079 0.000 1.072 163 F HN -0.054 nan 8.300 nan 0.000 0.555 164 G N 0.585 109.399 108.800 0.024 0.000 2.699 164 G HA2 -0.000 3.960 3.960 0.000 0.000 0.246 164 G HA3 -0.000 3.960 3.960 0.000 0.000 0.246 164 G C 0.950 175.739 174.900 -0.185 0.000 1.219 164 G CA -0.167 44.897 45.100 -0.060 0.000 0.866 164 G HN 0.093 nan 8.290 nan 0.000 0.572 165 K N 0.034 120.340 120.400 -0.156 0.000 2.103 165 K HA -0.101 4.219 4.320 0.000 0.000 0.207 165 K C 1.752 178.210 176.600 -0.237 0.000 1.048 165 K CA 1.775 57.946 56.287 -0.194 0.000 0.930 165 K CB -0.037 32.389 32.500 -0.123 0.000 0.716 165 K HN 0.430 nan 8.250 nan 0.000 0.444 166 N N -0.250 118.345 118.700 -0.176 0.000 2.322 166 N HA 0.090 4.830 4.740 0.000 0.000 0.194 166 N C 0.806 176.229 175.510 -0.145 0.000 1.126 166 N CA 0.713 53.678 53.050 -0.142 0.000 0.845 166 N CB 0.498 38.935 38.487 -0.083 0.000 0.976 166 N HN 0.275 nan 8.380 nan 0.000 0.475 167 A N 0.317 123.005 122.820 -0.220 0.000 2.014 167 A HA 0.134 4.454 4.320 0.000 0.000 0.218 167 A C 0.507 178.110 177.584 0.031 0.000 1.163 167 A CA 0.968 52.943 52.037 -0.102 0.000 0.652 167 A CB -0.244 18.721 19.000 -0.058 0.000 0.808 167 A HN 0.314 nan 8.150 nan 0.000 0.449 168 F N 0.000 119.956 119.950 0.010 0.000 2.286 168 F HA 0.000 4.527 4.527 0.000 0.000 0.279 168 F CA 0.000 58.007 58.000 0.012 0.000 1.383 168 F CB 0.000 39.011 39.000 0.018 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574