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 2gbv_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG DATA SEQUENCE IAQ 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 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.036 19.000 0.061 0.000 0.831 2 T N 2.843 117.435 114.554 0.063 0.000 2.910 2 T HA 0.520 4.870 4.350 0.000 0.000 0.293 2 T C 0.051 174.807 174.700 0.093 0.000 1.015 2 T CA 0.063 62.200 62.100 0.062 0.000 1.094 2 T CB 0.672 69.567 68.868 0.044 0.000 0.968 2 T HN 0.584 nan 8.240 nan 0.000 0.521 3 K N 0.679 121.131 120.400 0.087 0.000 2.435 3 K HA 0.796 5.116 4.320 0.000 0.000 0.251 3 K C -0.904 175.745 176.600 0.082 0.000 0.954 3 K CA -0.925 55.432 56.287 0.118 0.000 0.820 3 K CB 2.507 35.079 32.500 0.120 0.000 1.292 3 K HN 0.666 nan 8.250 nan 0.000 0.436 4 A N 0.860 123.750 122.820 0.117 0.000 2.569 4 A HA 0.845 5.165 4.320 0.000 0.000 0.290 4 A C -1.716 175.970 177.584 0.170 0.000 1.136 4 A CA -0.725 51.356 52.037 0.073 0.000 0.710 4 A CB 2.062 21.013 19.000 -0.081 0.000 1.303 4 A HN 0.396 nan 8.150 nan 0.000 0.413 5 V N -0.925 119.064 119.914 0.125 0.000 3.048 5 V HA 0.813 4.933 4.120 0.000 0.000 0.303 5 V C -1.122 175.041 176.094 0.115 0.000 1.214 5 V CA 0.255 62.628 62.300 0.122 0.000 0.984 5 V CB 1.984 33.812 31.823 0.008 0.000 1.054 5 V HN 2.228 nan 8.190 nan 0.000 0.430 6 A N 4.781 127.683 122.820 0.137 0.000 2.359 6 A HA 0.805 5.125 4.320 0.000 0.000 0.303 6 A C -1.227 176.379 177.584 0.036 0.000 1.066 6 A CA -0.491 51.600 52.037 0.089 0.000 0.730 6 A CB 1.879 20.973 19.000 0.156 0.000 1.211 6 A HN 1.114 nan 8.150 nan 0.000 0.439 7 V N 4.132 124.053 119.914 0.011 0.000 2.368 7 V HA 0.234 4.354 4.120 0.000 0.000 0.266 7 V C -0.018 176.075 176.094 -0.001 0.000 1.045 7 V CA -0.088 62.210 62.300 -0.002 0.000 0.899 7 V CB 0.642 32.459 31.823 -0.009 0.000 1.006 7 V HN 0.718 nan 8.190 nan 0.000 0.470 8 L N 6.428 127.652 121.223 0.001 0.000 2.281 8 L HA 0.503 4.843 4.340 0.000 0.000 0.285 8 L C 0.222 177.083 176.870 -0.015 0.000 1.074 8 L CA -0.020 54.819 54.840 -0.002 0.000 0.817 8 L CB 0.453 42.521 42.059 0.016 0.000 1.168 8 L HN 0.578 nan 8.230 nan 0.000 0.434 9 K N 2.014 122.402 120.400 -0.021 0.000 2.435 9 K HA 0.847 5.167 4.320 0.000 0.000 0.251 9 K C -0.266 176.315 176.600 -0.031 0.000 0.954 9 K CA -0.754 55.519 56.287 -0.024 0.000 0.820 9 K CB 2.717 35.205 32.500 -0.021 0.000 1.292 9 K HN 0.692 nan 8.250 nan 0.000 0.436 10 G N -0.147 108.635 108.800 -0.029 0.000 2.682 10 G HA2 0.139 4.099 3.960 0.000 0.000 0.303 10 G HA3 0.139 4.099 3.960 0.000 0.000 0.303 10 G C -0.744 174.142 174.900 -0.024 0.000 1.341 10 G CA -0.480 44.601 45.100 -0.032 0.000 0.784 10 G HN 0.520 nan 8.290 nan 0.000 0.497 11 D N -0.307 120.080 120.400 -0.022 0.000 2.355 11 D HA 0.147 4.787 4.640 0.000 0.000 0.218 11 D C 1.360 177.652 176.300 -0.013 0.000 1.004 11 D CA 0.963 54.954 54.000 -0.015 0.000 0.880 11 D CB 0.860 41.652 40.800 -0.012 0.000 0.911 11 D HN 0.426 nan 8.370 nan 0.000 0.528 12 G N 1.076 109.867 108.800 -0.016 0.000 2.990 12 G HA2 0.318 4.278 3.960 0.000 0.000 0.208 12 G HA3 0.318 4.278 3.960 0.000 0.000 0.208 12 G C -1.765 173.124 174.900 -0.017 0.000 1.334 12 G CA -0.561 44.531 45.100 -0.013 0.000 1.024 12 G HN -0.141 nan 8.290 nan 0.000 0.574 13 P HA 0.128 nan 4.420 nan 0.000 0.241 13 P C 0.163 177.445 177.300 -0.031 0.000 1.191 13 P CA 0.061 63.149 63.100 -0.021 0.000 0.771 13 P CB 0.229 31.919 31.700 -0.017 0.000 0.929 14 V N 2.851 122.741 119.914 -0.039 0.000 2.455 14 V HA 0.177 4.297 4.120 0.000 0.000 0.273 14 V C 0.498 176.567 176.094 -0.042 0.000 1.045 14 V CA 0.180 62.448 62.300 -0.054 0.000 0.976 14 V CB 0.138 31.917 31.823 -0.074 0.000 0.993 14 V HN 0.297 nan 8.190 nan 0.000 0.475 15 Q N 3.978 123.754 119.800 -0.040 0.000 2.472 15 Q HA 0.837 5.177 4.340 0.000 0.000 0.281 15 Q C -0.554 175.429 176.000 -0.030 0.000 0.997 15 Q CA -0.800 54.985 55.803 -0.030 0.000 0.828 15 Q CB 2.693 31.416 28.738 -0.025 0.000 1.443 15 Q HN 0.797 nan 8.270 nan 0.000 0.390 16 G N 0.608 109.394 108.800 -0.023 0.000 2.430 16 G HA2 0.545 4.505 3.960 0.000 0.000 0.300 16 G HA3 0.545 4.505 3.960 0.000 0.000 0.300 16 G C -1.838 173.047 174.900 -0.025 0.000 1.330 16 G CA -0.854 44.231 45.100 -0.026 0.000 0.813 16 G HN 0.565 nan 8.290 nan 0.000 0.487 17 I N 0.743 121.287 120.570 -0.043 0.000 2.499 17 I HA 0.441 4.611 4.170 0.000 0.000 0.288 17 I C -0.937 175.108 176.117 -0.119 0.000 1.048 17 I CA -0.803 60.459 61.300 -0.064 0.000 1.062 17 I CB 2.061 40.021 38.000 -0.067 0.000 1.238 17 I HN 0.159 nan 8.210 nan 0.000 0.426 18 I N 5.621 126.114 120.570 -0.130 0.000 2.436 18 I HA 0.372 4.542 4.170 0.000 0.000 0.289 18 I C -0.430 175.433 176.117 -0.424 0.000 1.010 18 I CA -0.617 60.522 61.300 -0.268 0.000 1.098 18 I CB 1.629 39.554 38.000 -0.125 0.000 1.266 18 I HN 0.542 nan 8.210 nan 0.000 0.434 19 N N 5.900 124.114 118.700 -0.810 0.000 2.456 19 N HA 0.589 5.329 4.740 0.000 0.000 0.296 19 N C -1.191 173.705 175.510 -1.024 0.000 1.102 19 N CA -0.251 52.230 53.050 -0.950 0.000 0.924 19 N CB 2.114 39.609 38.487 -1.654 0.000 1.186 19 N HN 0.225 nan 8.380 nan 0.000 0.492 20 F N 0.108 119.840 119.950 -0.363 0.000 2.540 20 F HA 0.373 4.900 4.527 -0.000 0.000 0.317 20 F C 0.375 176.231 175.800 0.094 0.000 1.104 20 F CA -0.757 57.208 58.000 -0.058 0.000 0.913 20 F CB 2.094 41.083 39.000 -0.017 0.000 1.170 20 F HN 0.356 nan 8.300 nan 0.000 0.450 21 E N 2.187 122.651 120.200 0.441 0.000 2.290 21 E HA 0.339 4.689 4.350 0.000 0.000 0.274 21 E C -1.815 174.938 176.600 0.254 0.000 0.889 21 E CA -0.697 55.917 56.400 0.357 0.000 0.760 21 E CB 2.034 32.001 29.700 0.444 0.000 1.206 21 E HN 0.711 nan 8.360 nan 0.000 0.419 22 Q N 4.552 124.458 119.800 0.178 0.000 2.337 22 Q HA 0.236 4.577 4.340 0.000 0.000 0.260 22 Q C 0.007 176.062 176.000 0.093 0.000 0.982 22 Q CA -0.680 55.200 55.803 0.129 0.000 0.734 22 Q CB 0.949 29.757 28.738 0.115 0.000 1.272 22 Q HN 0.446 nan 8.270 nan 0.000 0.461 23 K N 1.381 121.827 120.400 0.077 0.000 2.097 23 K HA -0.065 4.255 4.320 0.000 0.000 0.206 23 K C 0.232 176.859 176.600 0.044 0.000 1.049 23 K CA 1.314 57.634 56.287 0.055 0.000 0.933 23 K CB 0.235 32.760 32.500 0.040 0.000 0.717 23 K HN 0.678 nan 8.250 nan 0.000 0.442 24 E N -0.623 119.603 120.200 0.043 0.000 2.367 24 E HA 0.201 4.551 4.350 0.000 0.000 0.273 24 E C 0.255 176.877 176.600 0.036 0.000 0.903 24 E CA -0.307 56.113 56.400 0.034 0.000 0.764 24 E CB 1.488 31.204 29.700 0.026 0.000 1.252 24 E HN -0.087 nan 8.360 nan 0.000 0.446 25 S N 1.466 117.183 115.700 0.029 0.000 2.442 25 S HA -0.128 4.342 4.470 0.000 0.000 0.236 25 S C 0.769 175.384 174.600 0.024 0.000 1.007 25 S CA 0.870 59.086 58.200 0.027 0.000 0.965 25 S CB -0.306 62.904 63.200 0.017 0.000 0.773 25 S HN 0.492 nan 8.310 nan 0.000 0.504 26 N N 1.437 120.150 118.700 0.022 0.000 2.205 26 N HA 0.252 4.992 4.740 0.000 0.000 0.201 26 N C 0.656 176.182 175.510 0.028 0.000 1.128 26 N CA 0.421 53.482 53.050 0.019 0.000 0.867 26 N CB 0.709 39.202 38.487 0.010 0.000 0.996 26 N HN 0.539 nan 8.380 nan 0.000 0.503 27 G N 1.605 110.426 108.800 0.036 0.000 2.547 27 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 27 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 27 G C -2.458 172.476 174.900 0.057 0.000 1.211 27 G CA -0.823 44.301 45.100 0.041 0.000 0.950 27 G HN -0.066 nan 8.290 nan 0.000 0.504 28 P HA 0.192 nan 4.420 nan 0.000 0.272 28 P C -0.509 176.854 177.300 0.105 0.000 1.230 28 P CA -0.234 62.912 63.100 0.077 0.000 0.788 28 P CB 1.171 32.910 31.700 0.065 0.000 0.949 29 V N 2.960 122.956 119.914 0.137 0.000 2.370 29 V HA 0.221 4.341 4.120 0.000 0.000 0.279 29 V C 0.759 176.978 176.094 0.209 0.000 1.029 29 V CA -0.481 61.934 62.300 0.192 0.000 0.870 29 V CB 0.799 32.764 31.823 0.238 0.000 0.984 29 V HN 0.423 nan 8.190 nan 0.000 0.451 30 K N 3.595 124.137 120.400 0.237 0.000 2.234 30 K HA 0.618 4.938 4.320 0.000 0.000 0.282 30 K C -1.016 175.809 176.600 0.375 0.000 1.039 30 K CA -0.406 56.038 56.287 0.262 0.000 0.928 30 K CB 1.742 34.359 32.500 0.195 0.000 1.039 30 K HN 0.473 nan 8.250 nan 0.000 0.470 31 V N 4.052 124.131 119.914 0.276 0.000 2.444 31 V HA 0.534 4.654 4.120 0.000 0.000 0.294 31 V C -0.957 175.256 176.094 0.199 0.000 1.022 31 V CA -0.862 61.463 62.300 0.041 0.000 0.850 31 V CB 0.496 32.295 31.823 -0.039 0.000 0.992 31 V HN 0.957 nan 8.190 nan 0.000 0.426 32 W N 3.417 124.601 121.300 -0.194 0.000 3.146 32 W HA 0.920 5.580 4.660 -0.000 0.000 0.319 32 W C -0.196 176.251 176.519 -0.122 0.000 1.258 32 W CA -0.081 57.186 57.345 -0.129 0.000 1.189 32 W CB 1.189 30.599 29.460 -0.083 0.000 1.412 32 W HN 1.051 nan 8.180 nan 0.000 0.567 33 G N 0.399 109.178 108.800 -0.035 0.000 2.350 33 G HA2 0.431 4.391 3.960 0.000 0.000 0.276 33 G HA3 0.431 4.391 3.960 0.000 0.000 0.276 33 G C -1.697 173.175 174.900 -0.047 0.000 1.313 33 G CA -0.295 44.735 45.100 -0.116 0.000 0.903 33 G HN 1.075 nan 8.290 nan 0.000 0.490 34 S N -0.874 114.789 115.700 -0.061 0.000 2.547 34 S HA 0.789 5.259 4.470 0.000 0.000 0.281 34 S C -0.927 173.638 174.600 -0.059 0.000 1.118 34 S CA -0.646 57.525 58.200 -0.049 0.000 0.947 34 S CB 0.933 64.119 63.200 -0.023 0.000 1.053 34 S HN 0.705 nan 8.310 nan 0.000 0.482 35 I N 4.606 125.134 120.570 -0.070 0.000 2.498 35 I HA 0.477 4.647 4.170 0.000 0.000 0.290 35 I C -0.203 175.875 176.117 -0.066 0.000 1.032 35 I CA -0.799 60.461 61.300 -0.067 0.000 1.073 35 I CB 2.100 40.049 38.000 -0.085 0.000 1.251 35 I HN 0.595 nan 8.210 nan 0.000 0.426 36 K N 3.158 123.525 120.400 -0.055 0.000 2.258 36 K HA 0.828 5.148 4.320 0.000 0.000 0.236 36 K C 0.613 177.178 176.600 -0.059 0.000 1.008 36 K CA -0.372 55.885 56.287 -0.050 0.000 0.869 36 K CB 1.799 34.279 32.500 -0.033 0.000 1.171 36 K HN 0.751 nan 8.250 nan 0.000 0.447 37 G N 0.125 108.896 108.800 -0.049 0.000 2.143 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 37 G C -0.318 174.543 174.900 -0.065 0.000 0.981 37 G CA 0.189 45.262 45.100 -0.046 0.000 0.665 37 G HN 0.370 nan 8.290 nan 0.000 0.528 38 L N 1.661 122.827 121.223 -0.094 0.000 2.325 38 L HA 0.573 4.913 4.340 0.000 0.000 0.279 38 L C 1.461 178.331 176.870 0.001 0.000 1.054 38 L CA -0.392 54.349 54.840 -0.165 0.000 0.804 38 L CB 1.394 43.244 42.059 -0.347 0.000 1.200 38 L HN 0.340 nan 8.230 nan 0.000 0.436 39 T N -1.195 113.435 114.554 0.126 0.000 2.926 39 T HA 0.060 4.410 4.350 0.000 0.000 0.307 39 T C 0.113 174.966 174.700 0.255 0.000 1.059 39 T CA -0.686 61.528 62.100 0.191 0.000 1.122 39 T CB 0.772 69.754 68.868 0.191 0.000 0.972 39 T HN 0.634 nan 8.240 nan 0.000 0.545 40 E N 1.117 121.390 120.200 0.121 0.000 2.502 40 E HA 0.377 4.727 4.350 0.000 0.000 0.261 40 E C 0.947 177.583 176.600 0.060 0.000 0.974 40 E CA 1.000 57.450 56.400 0.083 0.000 0.936 40 E CB -0.490 29.235 29.700 0.041 0.000 0.926 40 E HN 1.130 nan 8.360 nan 0.000 0.459 41 G N 2.562 111.391 108.800 0.048 0.000 2.428 41 G HA2 -0.202 3.758 3.960 0.000 0.000 0.202 41 G HA3 -0.202 3.758 3.960 0.000 0.000 0.202 41 G C -0.779 174.092 174.900 -0.048 0.000 1.247 41 G CA -0.486 44.605 45.100 -0.015 0.000 1.020 41 G HN 0.569 nan 8.290 nan 0.000 0.529 42 L N 1.526 122.671 121.223 -0.129 0.000 2.397 42 L HA 0.513 4.853 4.340 0.000 0.000 0.271 42 L C 0.280 176.946 176.870 -0.339 0.000 1.148 42 L CA -0.437 54.330 54.840 -0.122 0.000 0.825 42 L CB 0.777 42.796 42.059 -0.067 0.000 1.117 42 L HN 0.543 nan 8.230 nan 0.000 0.456 43 H N 1.636 120.725 119.070 0.032 0.000 2.782 43 H HA 0.216 4.772 4.556 0.000 0.000 0.347 43 H C 0.002 175.385 175.328 0.091 0.000 1.038 43 H CA -0.668 55.423 56.048 0.072 0.000 1.255 43 H CB 1.993 31.792 29.762 0.061 0.000 1.623 43 H HN 0.760 nan 8.280 nan 0.000 0.525 44 G N 1.697 110.628 108.800 0.219 0.000 2.414 44 G HA2 0.166 4.126 3.960 0.000 0.000 0.236 44 G HA3 0.166 4.126 3.960 0.000 0.000 0.236 44 G C -0.927 173.998 174.900 0.042 0.000 1.293 44 G CA 0.172 45.324 45.100 0.087 0.000 0.869 44 G HN 0.391 nan 8.290 nan 0.000 0.556 45 F N 2.663 122.271 119.950 -0.570 0.000 2.828 45 F HA 0.468 4.995 4.527 -0.000 0.000 0.355 45 F C -0.524 175.018 175.800 -0.429 0.000 1.200 45 F CA -0.949 56.865 58.000 -0.310 0.000 1.062 45 F CB 1.081 40.018 39.000 -0.105 0.000 1.351 45 F HN 0.627 nan 8.300 nan 0.000 0.504 46 H N 2.616 121.636 119.070 -0.082 0.000 2.895 46 H HA 0.660 5.216 4.556 0.000 0.000 0.373 46 H C -1.208 174.062 175.328 -0.097 0.000 1.174 46 H CA -1.352 54.606 56.048 -0.151 0.000 1.144 46 H CB 2.075 31.603 29.762 -0.390 0.000 1.793 46 H HN 0.194 nan 8.280 nan 0.000 0.551 47 V N 2.989 122.931 119.914 0.046 0.000 2.406 47 V HA 0.104 4.224 4.120 0.000 0.000 0.272 47 V C 0.206 176.357 176.094 0.095 0.000 1.043 47 V CA -0.333 62.005 62.300 0.064 0.000 0.915 47 V CB 0.039 31.884 31.823 0.036 0.000 0.988 47 V HN 0.724 nan 8.190 nan 0.000 0.466 48 H N 2.749 121.820 119.070 0.002 0.000 2.496 48 H HA 0.221 4.777 4.556 0.000 0.000 0.342 48 H C 0.879 176.142 175.328 -0.108 0.000 1.170 48 H CA -0.412 55.646 56.048 0.017 0.000 1.274 48 H CB 2.188 31.985 29.762 0.059 0.000 1.538 48 H HN 0.737 nan 8.280 nan 0.000 0.542 49 E N 1.733 121.860 120.200 -0.122 0.000 2.051 49 E HA -0.120 4.230 4.350 0.000 0.000 0.192 49 E C -0.442 175.833 176.600 -0.542 0.000 0.991 49 E CA 1.115 57.250 56.400 -0.443 0.000 0.799 49 E CB 0.243 29.440 29.700 -0.839 0.000 0.748 49 E HN 0.244 nan 8.360 nan 0.000 0.449 50 F N -0.711 119.249 119.950 0.016 0.000 2.443 50 F HA 0.418 4.945 4.527 -0.000 0.000 0.335 50 F C 0.981 176.758 175.800 -0.038 0.000 1.104 50 F CA -0.805 57.182 58.000 -0.022 0.000 1.013 50 F CB 1.746 40.747 39.000 0.001 0.000 1.136 50 F HN -0.131 nan 8.300 nan 0.000 0.470 51 G N 1.152 110.026 108.800 0.124 0.000 3.574 51 G HA2 0.077 4.037 3.960 0.000 0.000 0.262 51 G HA3 0.077 4.037 3.960 0.000 0.000 0.262 51 G C -0.716 174.210 174.900 0.043 0.000 1.231 51 G CA -0.122 45.000 45.100 0.037 0.000 1.608 51 G HN 0.497 nan 8.290 nan 0.000 0.628 52 D N 0.177 120.621 120.400 0.074 0.000 2.441 52 D HA 0.100 4.740 4.640 0.000 0.000 0.231 52 D C 0.215 176.527 176.300 0.019 0.000 1.073 52 D CA -0.532 53.489 54.000 0.034 0.000 0.850 52 D CB 0.512 41.326 40.800 0.023 0.000 1.062 52 D HN 0.230 nan 8.370 nan 0.000 0.524 53 N N 2.353 121.053 118.700 -0.001 0.000 2.251 53 N HA -0.054 4.686 4.740 0.000 0.000 0.217 53 N C 1.119 176.622 175.510 -0.012 0.000 1.124 53 N CA 0.089 53.133 53.050 -0.009 0.000 0.843 53 N CB 0.490 38.969 38.487 -0.015 0.000 1.024 53 N HN 0.400 nan 8.380 nan 0.000 0.501 54 T N -2.851 111.695 114.554 -0.013 0.000 2.915 54 T HA 0.029 4.379 4.350 0.000 0.000 0.269 54 T C 1.070 175.761 174.700 -0.015 0.000 1.071 54 T CA 0.654 62.744 62.100 -0.017 0.000 1.132 54 T CB 0.057 68.911 68.868 -0.023 0.000 0.878 54 T HN 0.147 nan 8.240 nan 0.000 0.479 55 A N 0.523 123.336 122.820 -0.011 0.000 3.113 55 A HA 0.751 5.071 4.320 0.000 0.000 0.307 55 A C 1.195 178.772 177.584 -0.011 0.000 1.025 55 A CA -0.076 51.955 52.037 -0.009 0.000 1.012 55 A CB -0.740 18.257 19.000 -0.005 0.000 1.085 55 A HN 1.065 nan 8.150 nan 0.000 0.519 56 G N 0.571 109.362 108.800 -0.016 0.000 2.582 56 G HA2 -0.014 3.946 3.960 0.000 0.000 0.288 56 G HA3 -0.014 3.946 3.960 0.000 0.000 0.288 56 G C 1.360 176.241 174.900 -0.032 0.000 1.247 56 G CA 0.568 45.653 45.100 -0.025 0.000 0.972 56 G HN 1.706 nan 8.290 nan 0.000 0.557 57 A N -1.719 121.068 122.820 -0.054 0.000 2.067 57 A HA 0.173 4.493 4.320 0.000 0.000 0.219 57 A C 2.547 180.093 177.584 -0.064 0.000 1.158 57 A CA 2.877 54.860 52.037 -0.090 0.000 0.661 57 A CB -0.893 18.019 19.000 -0.146 0.000 0.801 57 A HN 1.396 nan 8.150 nan 0.000 0.452 58 T N 0.951 115.489 114.554 -0.027 0.000 2.759 58 T HA -0.141 4.209 4.350 0.000 0.000 0.269 58 T C 1.960 176.685 174.700 0.041 0.000 1.042 58 T CA 1.782 63.887 62.100 0.008 0.000 1.140 58 T CB -0.441 68.434 68.868 0.011 0.000 0.864 58 T HN 0.739 nan 8.240 nan 0.000 0.455 59 S N 1.183 116.904 115.700 0.036 0.000 2.603 59 S HA 0.392 4.862 4.470 0.000 0.000 0.220 59 S C 1.971 176.656 174.600 0.143 0.000 0.967 59 S CA 0.253 58.490 58.200 0.061 0.000 0.920 59 S CB -0.253 62.958 63.200 0.017 0.000 0.773 59 S HN 0.492 nan 8.310 nan 0.000 0.529 60 A N 1.330 124.231 122.820 0.135 0.000 2.206 60 A HA 0.532 4.852 4.320 0.000 0.000 0.211 60 A C 1.549 179.327 177.584 0.323 0.000 1.158 60 A CA 0.488 52.642 52.037 0.196 0.000 0.761 60 A CB -1.197 17.828 19.000 0.042 0.000 0.801 60 A HN 1.322 nan 8.150 nan 0.000 0.473 61 G N -0.588 108.426 108.800 0.356 0.000 2.645 61 G HA2 -0.173 3.787 3.960 0.000 0.000 0.239 61 G HA3 -0.173 3.787 3.960 0.000 0.000 0.239 61 G C -2.463 172.602 174.900 0.276 0.000 1.331 61 G CA -0.217 45.087 45.100 0.340 0.000 0.890 61 G HN 0.459 nan 8.290 nan 0.000 0.572 62 P HA 0.262 nan 4.420 nan 0.000 0.289 62 P C -0.047 177.153 177.300 -0.167 0.000 1.299 62 P CA -0.454 62.627 63.100 -0.031 0.000 0.766 62 P CB 0.231 31.843 31.700 -0.147 0.000 1.226 63 H N -1.095 117.658 119.070 -0.528 0.000 2.928 63 H HA -0.001 4.555 4.556 0.000 0.000 0.338 63 H C 0.078 175.199 175.328 -0.346 0.000 1.047 63 H CA -0.605 55.115 56.048 -0.546 0.000 1.435 63 H CB -0.118 29.397 29.762 -0.412 0.000 1.428 63 H HN 0.272 nan 8.280 nan 0.000 0.590 64 F N 3.743 123.553 119.950 -0.232 0.000 2.571 64 F HA -0.046 4.481 4.527 0.000 0.000 0.390 64 F C 0.260 175.934 175.800 -0.210 0.000 1.043 64 F CA -0.351 57.512 58.000 -0.228 0.000 1.164 64 F CB -0.082 38.816 39.000 -0.170 0.000 1.049 64 F HN 0.490 nan 8.300 nan 0.000 0.552 65 N N 7.859 126.224 118.700 -0.558 0.000 2.687 65 N HA 0.312 5.052 4.740 0.000 0.000 0.275 65 N C -2.169 173.051 175.510 -0.483 0.000 1.789 65 N CA -1.443 51.305 53.050 -0.503 0.000 0.806 65 N CB 0.505 38.722 38.487 -0.450 0.000 1.256 65 N HN 0.256 nan 8.380 nan 0.000 0.500 66 P HA -0.025 nan 4.420 nan 0.000 0.226 66 P C 0.843 177.970 177.300 -0.290 0.000 1.153 66 P CA 0.683 63.497 63.100 -0.476 0.000 0.777 66 P CB 0.536 31.860 31.700 -0.627 0.000 0.794 67 L N -0.979 120.065 121.223 -0.299 0.000 2.592 67 L HA 0.144 4.484 4.340 0.000 0.000 0.227 67 L C 0.413 177.232 176.870 -0.084 0.000 1.127 67 L CA -0.040 54.716 54.840 -0.139 0.000 0.884 67 L CB -0.709 41.283 42.059 -0.111 0.000 1.065 67 L HN -0.153 nan 8.230 nan 0.000 0.457 68 S N 1.080 116.722 115.700 -0.098 0.000 3.524 68 S HA -0.174 4.296 4.470 0.000 0.000 0.377 68 S C 0.436 175.031 174.600 -0.008 0.000 0.949 68 S CA 0.705 58.875 58.200 -0.050 0.000 1.264 68 S CB -0.992 62.183 63.200 -0.040 0.000 0.918 68 S HN 0.499 nan 8.310 nan 0.000 0.517 69 R N 0.355 120.874 120.500 0.032 0.000 2.893 69 R HA 0.526 4.866 4.340 0.000 0.000 0.245 69 R C 0.031 176.379 176.300 0.081 0.000 1.192 69 R CA -1.119 54.999 56.100 0.030 0.000 1.077 69 R CB 0.625 30.916 30.300 -0.016 0.000 1.253 69 R HN 0.038 nan 8.270 nan 0.000 0.505 70 K N 1.035 121.415 120.400 -0.033 0.000 2.098 70 K HA 0.126 4.446 4.320 0.000 0.000 0.257 70 K C -0.152 176.198 176.600 -0.417 0.000 0.999 70 K CA -0.469 55.769 56.287 -0.082 0.000 0.924 70 K CB 0.663 33.129 32.500 -0.056 0.000 1.028 70 K HN 0.513 nan 8.250 nan 0.000 0.466 71 H N -0.646 118.063 119.070 -0.601 0.000 2.897 71 H HA 0.297 4.853 4.556 -0.000 0.000 0.347 71 H C 0.152 175.281 175.328 -0.332 0.000 1.068 71 H CA 1.185 56.796 56.048 -0.729 0.000 1.426 71 H CB 0.517 30.090 29.762 -0.315 0.000 1.410 71 H HN 0.706 nan 8.280 nan 0.000 0.597 72 G N 1.753 110.017 108.800 -0.894 0.000 2.749 72 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 72 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 72 G C -0.469 174.141 174.900 -0.484 0.000 1.352 72 G CA -0.541 44.258 45.100 -0.502 0.000 0.789 72 G HN 0.884 nan 8.290 nan 0.000 0.509 73 G N -0.759 107.915 108.800 -0.210 0.000 2.504 73 G HA2 0.542 4.502 3.960 0.000 0.000 0.288 73 G HA3 0.542 4.502 3.960 0.000 0.000 0.288 73 G C -1.002 173.854 174.900 -0.073 0.000 1.182 73 G CA -0.969 44.071 45.100 -0.099 0.000 0.894 73 G HN 0.328 nan 8.290 nan 0.000 0.521 74 P HA -0.068 nan 4.420 nan 0.000 0.219 74 P C 1.171 178.472 177.300 0.002 0.000 1.146 74 P CA 1.147 64.252 63.100 0.009 0.000 0.808 74 P CB 0.295 32.026 31.700 0.052 0.000 0.779 75 K N -0.812 119.586 120.400 -0.003 0.000 2.366 75 K HA 0.016 4.336 4.320 0.000 0.000 0.198 75 K C 0.468 177.059 176.600 -0.015 0.000 1.044 75 K CA 0.274 56.560 56.287 -0.002 0.000 0.973 75 K CB -0.180 32.320 32.500 0.001 0.000 0.767 75 K HN 0.212 nan 8.250 nan 0.000 0.475 76 D N 0.945 121.324 120.400 -0.035 0.000 2.341 76 D HA -0.036 4.604 4.640 0.000 0.000 0.245 76 D C 0.952 177.226 176.300 -0.043 0.000 1.106 76 D CA 0.142 54.115 54.000 -0.045 0.000 0.905 76 D CB 1.606 42.361 40.800 -0.075 0.000 1.202 76 D HN -0.032 nan 8.370 nan 0.000 0.426 77 E N 1.050 121.229 120.200 -0.035 0.000 2.072 77 E HA -0.183 4.167 4.350 0.000 0.000 0.191 77 E C 0.164 176.737 176.600 -0.046 0.000 0.985 77 E CA 0.954 57.336 56.400 -0.030 0.000 0.801 77 E CB 0.098 29.786 29.700 -0.020 0.000 0.750 77 E HN 0.328 nan 8.360 nan 0.000 0.452 78 E N 0.927 121.091 120.200 -0.060 0.000 1.932 78 E HA 0.142 4.492 4.350 0.000 0.000 0.275 78 E C -0.797 175.720 176.600 -0.139 0.000 1.159 78 E CA -0.146 56.205 56.400 -0.083 0.000 0.905 78 E CB -0.133 29.523 29.700 -0.073 0.000 1.059 78 E HN 0.236 nan 8.360 nan 0.000 0.400 79 R N 1.925 122.333 120.500 -0.154 0.000 2.716 79 R HA 0.415 4.755 4.340 0.000 0.000 0.271 79 R C -0.937 175.257 176.300 -0.176 0.000 1.028 79 R CA -0.952 55.005 56.100 -0.239 0.000 0.883 79 R CB 0.602 30.800 30.300 -0.171 0.000 1.250 79 R HN 0.360 nan 8.270 nan 0.000 0.465 80 H N 0.042 119.051 119.070 -0.102 0.000 2.629 80 H HA 0.094 4.650 4.556 -0.000 0.000 0.357 80 H C 1.133 176.382 175.328 -0.131 0.000 1.121 80 H CA -0.580 55.400 56.048 -0.113 0.000 1.406 80 H CB 1.605 31.350 29.762 -0.029 0.000 1.456 80 H HN 0.296 nan 8.280 nan 0.000 0.579 81 V N 2.675 122.525 119.914 -0.106 0.000 2.324 81 V HA -0.252 3.868 4.120 0.000 0.000 0.250 81 V C 2.306 178.421 176.094 0.034 0.000 1.060 81 V CA 2.381 64.607 62.300 -0.123 0.000 1.042 81 V CB -0.728 30.854 31.823 -0.401 0.000 0.650 81 V HN 1.087 nan 8.190 nan 0.000 0.450 82 G N -0.743 108.102 108.800 0.074 0.000 2.848 82 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 82 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 82 G C 0.181 175.142 174.900 0.100 0.000 1.152 82 G CA -0.039 45.136 45.100 0.124 0.000 0.789 82 G HN 0.461 nan 8.290 nan 0.000 0.531 83 D N 0.796 121.263 120.400 0.112 0.000 2.435 83 D HA 0.197 4.837 4.640 0.000 0.000 0.230 83 D C 1.244 177.625 176.300 0.134 0.000 1.215 83 D CA -0.030 54.053 54.000 0.138 0.000 0.947 83 D CB 1.074 41.854 40.800 -0.033 0.000 1.048 83 D HN 0.131 nan 8.370 nan 0.000 0.512 84 L N 1.080 122.410 121.223 0.178 0.000 2.607 84 L HA 0.219 4.559 4.340 0.000 0.000 0.228 84 L C 1.572 178.563 176.870 0.202 0.000 1.123 84 L CA -0.076 54.874 54.840 0.184 0.000 0.890 84 L CB -0.236 41.952 42.059 0.215 0.000 1.103 84 L HN 0.539 nan 8.230 nan 0.000 0.468 85 G N 0.735 109.644 108.800 0.183 0.000 2.520 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 85 G C -0.291 174.691 174.900 0.137 0.000 1.161 85 G CA -0.440 44.751 45.100 0.151 0.000 0.946 85 G HN 0.245 nan 8.290 nan 0.000 0.565 86 N N 0.041 118.803 118.700 0.103 0.000 2.362 86 N HA 0.646 5.386 4.740 0.000 0.000 0.299 86 N C 0.008 175.514 175.510 -0.007 0.000 1.170 86 N CA 0.268 53.360 53.050 0.071 0.000 0.825 86 N CB 2.286 40.803 38.487 0.050 0.000 1.299 86 N HN 1.261 nan 8.380 nan 0.000 0.502 87 V N -1.671 118.201 119.914 -0.070 0.000 2.881 87 V HA 0.712 4.832 4.120 0.000 0.000 0.316 87 V C 0.040 176.114 176.094 -0.033 0.000 1.070 87 V CA -0.449 61.749 62.300 -0.170 0.000 0.976 87 V CB 1.624 33.184 31.823 -0.438 0.000 1.038 87 V HN 0.541 nan 8.190 nan 0.000 0.446 88 T N 2.918 117.449 114.554 -0.038 0.000 2.786 88 T HA 0.761 5.111 4.350 0.000 0.000 0.283 88 T C 0.004 174.716 174.700 0.021 0.000 0.992 88 T CA 0.087 62.194 62.100 0.012 0.000 0.954 88 T CB 1.250 70.114 68.868 -0.006 0.000 0.934 88 T HN 1.319 nan 8.240 nan 0.000 0.440 89 A N 3.423 126.292 122.820 0.082 0.000 2.301 89 A HA 0.635 4.955 4.320 0.000 0.000 0.312 89 A C 0.346 177.953 177.584 0.038 0.000 1.182 89 A CA -0.878 51.191 52.037 0.054 0.000 0.826 89 A CB 0.287 19.340 19.000 0.088 0.000 1.134 89 A HN 0.872 nan 8.150 nan 0.000 0.501 90 D N 1.222 121.631 120.400 0.015 0.000 2.414 90 D HA 0.076 4.716 4.640 0.000 0.000 0.259 90 D C 1.067 177.377 176.300 0.016 0.000 1.269 90 D CA -0.084 53.923 54.000 0.011 0.000 1.028 90 D CB 0.391 41.192 40.800 0.002 0.000 1.093 90 D HN 0.545 nan 8.370 nan 0.000 0.545 91 K N -1.118 119.288 120.400 0.011 0.000 2.362 91 K HA -0.089 4.231 4.320 0.000 0.000 0.200 91 K C 0.109 176.715 176.600 0.010 0.000 1.046 91 K CA 0.919 57.213 56.287 0.012 0.000 0.952 91 K CB -0.115 32.390 32.500 0.009 0.000 0.753 91 K HN 0.205 nan 8.250 nan 0.000 0.466 92 D N 0.650 121.054 120.400 0.006 0.000 2.339 92 D HA 0.059 4.699 4.640 0.000 0.000 0.217 92 D C 0.905 177.206 176.300 0.001 0.000 1.050 92 D CA 0.906 54.907 54.000 0.003 0.000 0.856 92 D CB 0.748 41.548 40.800 -0.001 0.000 0.922 92 D HN 0.526 nan 8.370 nan 0.000 0.518 93 G N 0.506 109.309 108.800 0.004 0.000 2.141 93 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 93 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 93 G C 0.230 175.117 174.900 -0.021 0.000 0.982 93 G CA 0.081 45.180 45.100 -0.001 0.000 0.662 93 G HN 0.270 nan 8.290 nan 0.000 0.527 94 V N 0.898 120.801 119.914 -0.017 0.000 2.394 94 V HA 0.738 4.858 4.120 0.000 0.000 0.282 94 V C 0.681 176.756 176.094 -0.032 0.000 1.031 94 V CA -0.135 62.148 62.300 -0.028 0.000 0.881 94 V CB 1.558 33.369 31.823 -0.020 0.000 0.982 94 V HN 1.101 nan 8.190 nan 0.000 0.451 95 A N 3.765 126.552 122.820 -0.055 0.000 2.294 95 A HA 0.475 4.795 4.320 0.000 0.000 0.316 95 A C -0.146 177.392 177.584 -0.077 0.000 1.359 95 A CA -0.558 51.435 52.037 -0.072 0.000 0.956 95 A CB -0.009 18.923 19.000 -0.114 0.000 1.155 95 A HN 0.771 nan 8.150 nan 0.000 0.544 96 D N 3.031 123.399 120.400 -0.054 0.000 2.422 96 D HA 0.232 4.872 4.640 0.000 0.000 0.227 96 D C -0.003 176.266 176.300 -0.052 0.000 1.190 96 D CA 0.318 54.296 54.000 -0.037 0.000 0.905 96 D CB 1.160 41.953 40.800 -0.012 0.000 1.034 96 D HN 0.221 nan 8.370 nan 0.000 0.507 97 V N 1.817 121.681 119.914 -0.084 0.000 2.614 97 V HA 0.222 4.342 4.120 0.000 0.000 0.291 97 V C 0.718 176.807 176.094 -0.009 0.000 1.049 97 V CA 0.120 62.341 62.300 -0.133 0.000 1.038 97 V CB 1.421 33.082 31.823 -0.269 0.000 0.980 97 V HN 0.426 nan 8.190 nan 0.000 0.481 98 S N 5.659 121.353 115.700 -0.010 0.000 2.609 98 S HA 0.648 5.118 4.470 0.000 0.000 0.250 98 S C -1.056 173.567 174.600 0.039 0.000 1.112 98 S CA -0.442 57.791 58.200 0.054 0.000 1.102 98 S CB 0.219 63.438 63.200 0.031 0.000 1.124 98 S HN 0.545 nan 8.310 nan 0.000 0.460 99 I N 2.924 123.541 120.570 0.078 0.000 2.689 99 I HA 0.542 4.712 4.170 0.000 0.000 0.299 99 I C -0.373 175.809 176.117 0.108 0.000 1.059 99 I CA -0.643 60.710 61.300 0.087 0.000 1.055 99 I CB 2.341 40.415 38.000 0.125 0.000 1.243 99 I HN 0.535 nan 8.210 nan 0.000 0.425 100 E N 3.608 123.863 120.200 0.092 0.000 2.224 100 E HA 0.421 4.771 4.350 0.000 0.000 0.265 100 E C -1.869 174.790 176.600 0.097 0.000 0.878 100 E CA -0.534 55.922 56.400 0.095 0.000 0.759 100 E CB 1.946 31.683 29.700 0.062 0.000 1.164 100 E HN 0.536 nan 8.360 nan 0.000 0.414 101 D N 1.524 121.994 120.400 0.117 0.000 2.738 101 D HA 0.329 4.969 4.640 0.000 0.000 0.237 101 D C -0.502 175.860 176.300 0.103 0.000 1.123 101 D CA -0.456 53.611 54.000 0.111 0.000 0.856 101 D CB 1.937 42.821 40.800 0.139 0.000 1.552 101 D HN 0.232 nan 8.370 nan 0.000 0.480 102 S N 1.076 116.826 115.700 0.082 0.000 2.539 102 S HA 0.109 4.579 4.470 0.000 0.000 0.221 102 S C 1.163 175.809 174.600 0.077 0.000 0.987 102 S CA -0.246 57.997 58.200 0.072 0.000 0.929 102 S CB 0.596 63.828 63.200 0.052 0.000 0.832 102 S HN 0.384 nan 8.310 nan 0.000 0.492 103 V N 1.876 121.844 119.914 0.090 0.000 2.690 103 V HA 0.268 4.388 4.120 0.000 0.000 0.240 103 V C 0.933 177.111 176.094 0.141 0.000 1.078 103 V CA 0.119 62.481 62.300 0.104 0.000 1.102 103 V CB -0.278 31.592 31.823 0.077 0.000 0.800 103 V HN 0.539 nan 8.190 nan 0.000 0.479 104 I N -0.413 120.241 120.570 0.141 0.000 2.892 104 I HA 0.380 4.550 4.170 0.000 0.000 0.287 104 I C 0.140 176.347 176.117 0.149 0.000 1.205 104 I CA 0.790 62.189 61.300 0.164 0.000 1.409 104 I CB 0.475 38.575 38.000 0.167 0.000 1.367 104 I HN 0.149 nan 8.210 nan 0.000 0.597 105 S N 3.688 119.474 115.700 0.143 0.000 2.588 105 S HA 0.574 5.044 4.470 0.000 0.000 0.275 105 S C 0.111 174.742 174.600 0.052 0.000 1.130 105 S CA -0.935 57.326 58.200 0.102 0.000 0.855 105 S CB 1.696 64.954 63.200 0.098 0.000 1.116 105 S HN 0.715 nan 8.310 nan 0.000 0.472 106 L N 2.312 123.556 121.223 0.035 0.000 2.607 106 L HA 0.320 4.660 4.340 0.000 0.000 0.228 106 L C 0.506 177.376 176.870 -0.001 0.000 1.123 106 L CA -0.032 54.802 54.840 -0.009 0.000 0.890 106 L CB -0.015 42.048 42.059 0.007 0.000 1.103 106 L HN 0.673 nan 8.230 nan 0.000 0.468 107 S N -1.635 114.077 115.700 0.020 0.000 2.651 107 S HA 0.844 5.314 4.470 0.000 0.000 0.279 107 S C 0.021 174.640 174.600 0.031 0.000 1.148 107 S CA -0.136 58.075 58.200 0.018 0.000 0.837 107 S CB 2.327 65.536 63.200 0.015 0.000 1.138 107 S HN 0.286 nan 8.310 nan 0.000 0.478 108 G N 1.302 110.117 108.800 0.025 0.000 2.698 108 G HA2 -0.182 3.778 3.960 0.000 0.000 0.233 108 G HA3 -0.182 3.778 3.960 0.000 0.000 0.233 108 G C -0.079 174.862 174.900 0.070 0.000 1.352 108 G CA 0.488 45.604 45.100 0.027 0.000 0.879 108 G HN 0.764 nan 8.290 nan 0.000 0.567 109 D N -0.332 120.118 120.400 0.083 0.000 2.144 109 D HA -0.030 4.610 4.640 0.000 0.000 0.199 109 D C 1.797 178.334 176.300 0.395 0.000 0.984 109 D CA 1.591 55.705 54.000 0.190 0.000 0.834 109 D CB -0.237 40.667 40.800 0.173 0.000 0.955 109 D HN 0.632 nan 8.370 nan 0.000 0.465 110 H N -0.425 118.734 119.070 0.147 0.000 2.538 110 H HA 0.452 5.008 4.556 -0.000 0.000 0.286 110 H C 0.299 175.794 175.328 0.279 0.000 1.035 110 H CA -0.694 55.502 56.048 0.248 0.000 1.169 110 H CB 0.356 30.183 29.762 0.108 0.000 1.417 110 H HN -0.014 nan 8.280 nan 0.000 0.567 111 A N 1.715 124.682 122.820 0.245 0.000 2.477 111 A HA 0.112 4.432 4.320 0.000 0.000 0.246 111 A C 1.336 178.871 177.584 -0.082 0.000 1.078 111 A CA -0.279 51.799 52.037 0.068 0.000 0.770 111 A CB -0.266 18.739 19.000 0.008 0.000 1.011 111 A HN 0.631 nan 8.150 nan 0.000 0.494 112 I N 0.858 121.341 120.570 -0.144 0.000 3.883 112 I HA 0.226 4.396 4.170 0.000 0.000 0.326 112 I C -0.211 175.709 176.117 -0.328 0.000 1.283 112 I CA -0.451 60.663 61.300 -0.311 0.000 1.161 112 I CB -0.172 37.677 38.000 -0.250 0.000 1.012 112 I HN 0.283 nan 8.210 nan 0.000 0.421 113 I N 3.735 124.158 120.570 -0.246 0.000 2.683 113 I HA 0.080 4.250 4.170 0.000 0.000 0.286 113 I C 1.566 177.572 176.117 -0.186 0.000 1.175 113 I CA 1.292 62.469 61.300 -0.205 0.000 1.429 113 I CB -0.355 37.566 38.000 -0.131 0.000 1.371 113 I HN 0.610 nan 8.210 nan 0.000 0.569 114 G N 6.084 114.788 108.800 -0.159 0.000 2.148 114 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 114 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 114 G C 0.550 175.370 174.900 -0.133 0.000 0.981 114 G CA -0.039 44.990 45.100 -0.119 0.000 0.670 114 G HN 0.617 nan 8.290 nan 0.000 0.528 115 R N -0.857 119.525 120.500 -0.197 0.000 2.944 115 R HA 0.728 5.068 4.340 0.000 0.000 0.233 115 R C -0.587 175.635 176.300 -0.130 0.000 1.346 115 R CA -0.440 55.540 56.100 -0.201 0.000 1.082 115 R CB 0.788 30.856 30.300 -0.386 0.000 1.434 115 R HN 0.110 nan 8.270 nan 0.000 0.510 116 T N 1.688 116.196 114.554 -0.076 0.000 2.792 116 T HA 0.290 4.640 4.350 0.000 0.000 0.280 116 T C -0.899 173.790 174.700 -0.019 0.000 0.990 116 T CA -0.607 61.470 62.100 -0.038 0.000 0.960 116 T CB 1.127 69.987 68.868 -0.014 0.000 0.939 116 T HN 0.159 nan 8.240 nan 0.000 0.439 117 L N 5.331 126.531 121.223 -0.038 0.000 2.290 117 L HA 0.646 4.986 4.340 0.000 0.000 0.284 117 L C -0.907 175.919 176.870 -0.073 0.000 1.078 117 L CA -0.031 54.774 54.840 -0.059 0.000 0.815 117 L CB 0.627 42.676 42.059 -0.016 0.000 1.162 117 L HN 0.430 nan 8.230 nan 0.000 0.435 118 V N 5.752 125.620 119.914 -0.076 0.000 2.588 118 V HA 0.487 4.607 4.120 0.000 0.000 0.304 118 V C -0.599 175.494 176.094 -0.002 0.000 1.042 118 V CA -0.789 61.452 62.300 -0.100 0.000 0.877 118 V CB 1.959 33.631 31.823 -0.251 0.000 0.996 118 V HN 0.552 nan 8.190 nan 0.000 0.425 119 V N 4.788 124.710 119.914 0.014 0.000 2.483 119 V HA 0.584 4.704 4.120 0.000 0.000 0.295 119 V C -0.417 175.682 176.094 0.008 0.000 1.035 119 V CA -0.179 62.213 62.300 0.154 0.000 0.896 119 V CB 1.401 33.334 31.823 0.182 0.000 0.986 119 V HN 0.909 nan 8.190 nan 0.000 0.447 120 H N 3.490 122.669 119.070 0.181 0.000 2.615 120 H HA 0.315 4.871 4.556 0.000 0.000 0.346 120 H C 0.601 176.090 175.328 0.269 0.000 1.200 120 H CA -0.086 56.084 56.048 0.203 0.000 1.264 120 H CB 2.101 32.014 29.762 0.251 0.000 1.699 120 H HN 0.831 nan 8.280 nan 0.000 0.567 121 E N 1.128 121.535 120.200 0.345 0.000 2.077 121 E HA -0.098 4.252 4.350 0.000 0.000 0.193 121 E C -0.331 176.433 176.600 0.274 0.000 0.989 121 E CA 1.198 57.768 56.400 0.285 0.000 0.800 121 E CB 0.373 30.185 29.700 0.186 0.000 0.746 121 E HN 0.421 nan 8.360 nan 0.000 0.452 122 K N -0.642 119.876 120.400 0.197 0.000 2.346 122 K HA 0.562 4.882 4.320 0.000 0.000 0.238 122 K C -0.784 175.828 176.600 0.020 0.000 1.039 122 K CA -0.617 55.698 56.287 0.046 0.000 0.861 122 K CB 1.535 34.068 32.500 0.055 0.000 1.278 122 K HN 0.033 nan 8.250 nan 0.000 0.460 123 A N 1.187 123.982 122.820 -0.043 0.000 2.498 123 A HA -0.003 4.317 4.320 0.000 0.000 0.239 123 A C -0.226 177.397 177.584 0.064 0.000 1.068 123 A CA 0.130 52.163 52.037 -0.007 0.000 0.766 123 A CB -0.027 18.959 19.000 -0.024 0.000 1.003 123 A HN 0.661 nan 8.150 nan 0.000 0.497 124 D N 1.204 121.671 120.400 0.112 0.000 2.317 124 D HA 0.143 4.783 4.640 0.000 0.000 0.252 124 D C 0.292 176.678 176.300 0.144 0.000 1.174 124 D CA -0.213 53.897 54.000 0.184 0.000 0.866 124 D CB 1.018 42.010 40.800 0.321 0.000 1.127 124 D HN 0.533 nan 8.370 nan 0.000 0.467 125 D N 3.914 124.390 120.400 0.126 0.000 2.336 125 D HA -0.067 4.573 4.640 0.000 0.000 0.229 125 D C 1.147 177.511 176.300 0.107 0.000 1.061 125 D CA -0.104 53.950 54.000 0.090 0.000 0.875 125 D CB -0.548 40.286 40.800 0.057 0.000 0.904 125 D HN 0.563 nan 8.370 nan 0.000 0.525 126 L N -1.179 120.148 121.223 0.174 0.000 4.040 126 L HA -0.229 4.111 4.340 0.000 0.000 0.410 126 L C 1.295 178.197 176.870 0.052 0.000 1.187 126 L CA 0.193 55.091 54.840 0.096 0.000 0.956 126 L CB -2.196 39.886 42.059 0.040 0.000 2.022 126 L HN 0.425 nan 8.230 nan 0.000 0.897 127 G N -0.471 108.431 108.800 0.169 0.000 2.148 127 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 127 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 127 G C 0.584 175.510 174.900 0.043 0.000 0.981 127 G CA 0.673 45.839 45.100 0.109 0.000 0.670 127 G HN 0.537 nan 8.290 nan 0.000 0.528 128 K N 0.085 120.509 120.400 0.041 0.000 2.440 128 K HA 0.363 4.683 4.320 0.000 0.000 0.206 128 K C 2.091 178.702 176.600 0.019 0.000 1.025 128 K CA 0.329 56.629 56.287 0.021 0.000 1.135 128 K CB 0.603 33.112 32.500 0.016 0.000 0.856 128 K HN 0.260 nan 8.250 nan 0.000 0.502 129 G N 0.351 109.165 108.800 0.023 0.000 2.683 129 G HA2 0.040 4.000 3.960 0.000 0.000 0.213 129 G HA3 0.040 4.000 3.960 0.000 0.000 0.213 129 G C 1.054 175.959 174.900 0.008 0.000 1.142 129 G CA 0.398 45.507 45.100 0.015 0.000 0.793 129 G HN 0.379 nan 8.290 nan 0.000 0.534 130 G N 0.206 109.010 108.800 0.006 0.000 2.168 130 G HA2 -0.310 3.651 3.960 0.000 0.000 0.263 130 G HA3 -0.310 3.651 3.960 0.000 0.000 0.263 130 G C 0.303 175.203 174.900 -0.000 0.000 0.977 130 G CA 0.598 45.699 45.100 0.002 0.000 0.659 130 G HN 0.995 nan 8.290 nan 0.000 0.533 131 N N -0.467 118.232 118.700 -0.002 0.000 2.471 131 N HA 0.458 5.198 4.740 0.000 0.000 0.288 131 N C 0.878 176.382 175.510 -0.010 0.000 1.220 131 N CA -0.344 52.703 53.050 -0.006 0.000 0.893 131 N CB 0.707 39.190 38.487 -0.006 0.000 1.256 131 N HN 0.192 nan 8.380 nan 0.000 0.534 132 E N -0.350 119.842 120.200 -0.012 0.000 2.097 132 E HA -0.256 4.094 4.350 0.000 0.000 0.196 132 E C 0.707 177.290 176.600 -0.028 0.000 1.000 132 E CA 1.519 57.909 56.400 -0.017 0.000 0.804 132 E CB 0.029 29.720 29.700 -0.015 0.000 0.740 132 E HN 0.698 nan 8.360 nan 0.000 0.454 133 E N 0.604 120.784 120.200 -0.034 0.000 2.150 133 E HA -0.128 4.222 4.350 0.000 0.000 0.193 133 E C 1.995 178.546 176.600 -0.081 0.000 0.985 133 E CA 0.921 57.286 56.400 -0.059 0.000 0.814 133 E CB -0.194 29.478 29.700 -0.047 0.000 0.752 133 E HN 0.055 nan 8.360 nan 0.000 0.466 134 S N -0.860 114.813 115.700 -0.044 0.000 2.383 134 S HA -0.181 4.289 4.470 0.000 0.000 0.229 134 S C 1.975 176.576 174.600 0.001 0.000 1.030 134 S CA 2.069 60.256 58.200 -0.022 0.000 1.002 134 S CB -0.682 62.525 63.200 0.011 0.000 0.829 134 S HN 0.590 nan 8.310 nan 0.000 0.467 135 T N -1.801 112.751 114.554 -0.004 0.000 3.118 135 T HA 0.201 4.551 4.350 0.000 0.000 0.260 135 T C 1.374 176.088 174.700 0.022 0.000 1.139 135 T CA 0.464 62.575 62.100 0.018 0.000 1.085 135 T CB -0.056 68.813 68.868 0.001 0.000 0.934 135 T HN 0.432 nan 8.240 nan 0.000 0.518 136 K N 0.641 121.001 120.400 -0.066 0.000 2.312 136 K HA 0.133 4.453 4.320 0.000 0.000 0.206 136 K C 2.124 178.477 176.600 -0.412 0.000 1.121 136 K CA 1.097 57.316 56.287 -0.115 0.000 0.923 136 K CB 0.426 32.844 32.500 -0.136 0.000 1.162 136 K HN 0.437 nan 8.250 nan 0.000 0.478 137 T N -3.218 110.999 114.554 -0.561 0.000 3.004 137 T HA 0.228 4.578 4.350 0.000 0.000 0.266 137 T C 1.219 175.445 174.700 -0.789 0.000 0.986 137 T CA 0.439 62.070 62.100 -0.782 0.000 0.902 137 T CB 1.025 69.645 68.868 -0.414 0.000 1.118 137 T HN 0.327 nan 8.240 nan 0.000 0.522 138 G N 2.747 111.134 108.800 -0.689 0.000 2.153 138 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 138 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 138 G C 0.385 175.242 174.900 -0.071 0.000 0.994 138 G CA 0.116 45.082 45.100 -0.223 0.000 0.698 138 G HN 0.648 nan 8.290 nan 0.000 0.521 139 N N -2.258 116.381 118.700 -0.102 0.000 2.725 139 N HA -0.272 4.468 4.740 0.000 0.000 0.249 139 N C 1.414 176.926 175.510 0.002 0.000 1.103 139 N CA 1.448 54.477 53.050 -0.036 0.000 0.707 139 N CB -1.336 37.145 38.487 -0.009 0.000 1.043 139 N HN 1.527 nan 8.380 nan 0.000 0.553 140 A N -0.124 122.690 122.820 -0.010 0.000 2.167 140 A HA 0.417 4.737 4.320 0.000 0.000 0.214 140 A C 1.595 179.268 177.584 0.148 0.000 1.151 140 A CA 1.741 53.812 52.037 0.056 0.000 0.735 140 A CB -0.157 18.844 19.000 0.003 0.000 0.802 140 A HN 1.164 nan 8.150 nan 0.000 0.467 141 G N -0.339 108.539 108.800 0.131 0.000 2.562 141 G HA2 -0.136 3.824 3.960 0.000 0.000 0.250 141 G HA3 -0.136 3.824 3.960 0.000 0.000 0.250 141 G C 0.411 175.502 174.900 0.317 0.000 1.269 141 G CA 0.432 45.639 45.100 0.178 0.000 0.919 141 G HN 1.776 nan 8.290 nan 0.000 0.574 142 S N -0.108 115.725 115.700 0.222 0.000 2.593 142 S HA 0.540 5.010 4.470 0.000 0.000 0.269 142 S C 0.494 175.160 174.600 0.110 0.000 1.334 142 S CA 0.307 58.606 58.200 0.165 0.000 1.015 142 S CB 0.929 64.182 63.200 0.088 0.000 0.912 142 S HN 0.803 nan 8.310 nan 0.000 0.541 143 R N 1.738 122.211 120.500 -0.046 0.000 2.210 143 R HA 0.321 4.661 4.340 0.000 0.000 0.338 143 R C 0.495 176.713 176.300 -0.136 0.000 1.062 143 R CA -0.295 55.645 56.100 -0.266 0.000 0.902 143 R CB 0.320 30.456 30.300 -0.274 0.000 1.050 143 R HN 0.660 nan 8.270 nan 0.000 0.461 144 L N 1.405 122.558 121.223 -0.118 0.000 2.202 144 L HA 0.225 4.565 4.340 0.000 0.000 0.205 144 L C 0.824 177.653 176.870 -0.069 0.000 1.083 144 L CA 0.514 55.318 54.840 -0.061 0.000 0.790 144 L CB 0.089 42.124 42.059 -0.040 0.000 0.942 144 L HN 0.613 nan 8.230 nan 0.000 0.452 145 A N -0.631 122.137 122.820 -0.086 0.000 2.594 145 A HA 0.832 5.152 4.320 0.000 0.000 0.295 145 A C -1.512 176.026 177.584 -0.076 0.000 1.071 145 A CA 0.041 52.038 52.037 -0.066 0.000 0.685 145 A CB 1.592 20.566 19.000 -0.043 0.000 1.285 145 A HN 0.047 nan 8.150 nan 0.000 0.405 146 A N -0.318 122.465 122.820 -0.062 0.000 2.612 146 A HA 0.966 5.286 4.320 0.000 0.000 0.293 146 A C -0.330 177.231 177.584 -0.039 0.000 1.075 146 A CA -0.089 51.908 52.037 -0.067 0.000 0.680 146 A CB 1.490 20.428 19.000 -0.104 0.000 1.279 146 A HN 2.529 nan 8.150 nan 0.000 0.411 147 G N -0.389 108.392 108.800 -0.031 0.000 2.766 147 G HA2 0.595 4.555 3.960 0.000 0.000 0.297 147 G HA3 0.595 4.555 3.960 0.000 0.000 0.297 147 G C -1.208 173.678 174.900 -0.023 0.000 1.431 147 G CA -0.418 44.671 45.100 -0.018 0.000 1.042 147 G HN 1.145 nan 8.290 nan 0.000 0.542 148 V N 2.426 122.324 119.914 -0.027 0.000 2.637 148 V HA 0.198 4.318 4.120 0.000 0.000 0.296 148 V C 0.682 176.744 176.094 -0.053 0.000 1.046 148 V CA -0.105 62.170 62.300 -0.042 0.000 1.066 148 V CB 1.096 32.897 31.823 -0.036 0.000 0.968 148 V HN 0.555 nan 8.190 nan 0.000 0.483 149 I N 4.632 125.142 120.570 -0.100 0.000 2.363 149 I HA 0.388 4.558 4.170 0.000 0.000 0.292 149 I C 0.995 177.034 176.117 -0.130 0.000 1.075 149 I CA 0.546 61.756 61.300 -0.149 0.000 1.333 149 I CB 0.536 38.337 38.000 -0.331 0.000 1.415 149 I HN 0.738 nan 8.210 nan 0.000 0.502 150 G N 6.533 115.285 108.800 -0.080 0.000 2.441 150 G HA2 0.662 4.622 3.960 0.000 0.000 0.334 150 G HA3 0.662 4.622 3.960 0.000 0.000 0.334 150 G C -0.370 174.499 174.900 -0.051 0.000 1.161 150 G CA -0.800 44.264 45.100 -0.059 0.000 0.935 150 G HN 0.471 nan 8.290 nan 0.000 0.488 151 I N 1.152 121.698 120.570 -0.041 0.000 2.618 151 I HA 0.312 4.482 4.170 0.000 0.000 0.284 151 I C 0.943 177.058 176.117 -0.004 0.000 1.146 151 I CA 0.230 61.517 61.300 -0.023 0.000 1.425 151 I CB 1.035 39.024 38.000 -0.018 0.000 1.383 151 I HN 0.499 nan 8.210 nan 0.000 0.562 152 A N 6.144 128.971 122.820 0.013 0.000 2.350 152 A HA 0.498 4.818 4.320 0.000 0.000 0.318 152 A C -0.345 177.258 177.584 0.031 0.000 1.132 152 A CA -0.586 51.464 52.037 0.022 0.000 0.811 152 A CB 1.329 20.347 19.000 0.031 0.000 1.313 152 A HN 0.721 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481