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 221p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEESY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 T N 1.834 116.322 114.554 -0.110 0.000 2.928 2 T HA 0.252 4.604 4.350 0.004 0.000 0.305 2 T C -0.520 173.998 174.700 -0.304 0.000 1.035 2 T CA 0.027 61.980 62.100 -0.245 0.000 1.145 2 T CB 0.109 68.818 68.868 -0.264 0.000 0.963 2 T HN 0.504 nan 8.240 nan 0.000 0.545 3 E N 1.762 121.732 120.200 -0.384 0.000 2.212 3 E HA 0.332 4.684 4.350 0.004 0.000 0.268 3 E C -1.338 175.002 176.600 -0.433 0.000 0.902 3 E CA -0.715 55.525 56.400 -0.266 0.000 0.779 3 E CB 1.796 31.417 29.700 -0.132 0.000 1.172 3 E HN 0.581 nan 8.360 nan 0.000 0.409 4 Y N 1.284 121.571 120.300 -0.023 0.000 2.376 4 Y HA 0.185 4.737 4.550 0.002 0.000 0.326 4 Y C 0.220 176.102 175.900 -0.031 0.000 0.970 4 Y CA -0.858 57.226 58.100 -0.028 0.000 1.248 4 Y CB 1.225 39.671 38.460 -0.023 0.000 1.117 4 Y HN 0.097 nan 8.280 nan 0.000 0.476 5 K N 4.737 125.180 120.400 0.072 0.000 2.220 5 K HA 0.244 4.566 4.320 0.004 0.000 0.283 5 K C -1.245 175.328 176.600 -0.045 0.000 1.098 5 K CA -0.149 56.146 56.287 0.012 0.000 0.928 5 K CB -0.020 32.472 32.500 -0.014 0.000 1.214 5 K HN 0.522 nan 8.250 nan 0.000 0.442 6 L N 3.337 124.546 121.223 -0.024 0.000 2.322 6 L HA 0.491 4.834 4.340 0.004 0.000 0.279 6 L C 0.043 176.851 176.870 -0.103 0.000 1.036 6 L CA -0.973 53.816 54.840 -0.084 0.000 0.807 6 L CB 1.262 43.351 42.059 0.050 0.000 1.226 6 L HN 0.231 nan 8.230 nan 0.000 0.433 7 V N 2.910 122.696 119.914 -0.214 0.000 2.841 7 V HA 0.713 4.835 4.120 0.004 0.000 0.310 7 V C -1.072 175.038 176.094 0.026 0.000 1.090 7 V CA -0.570 61.679 62.300 -0.084 0.000 0.930 7 V CB 2.468 34.250 31.823 -0.069 0.000 1.014 7 V HN 0.367 nan 8.190 nan 0.000 0.425 8 V N 6.394 126.329 119.914 0.035 0.000 2.350 8 V HA 0.620 4.742 4.120 0.004 0.000 0.276 8 V C 0.028 176.135 176.094 0.022 0.000 1.028 8 V CA -0.340 61.974 62.300 0.023 0.000 0.860 8 V CB 1.095 32.927 31.823 0.015 0.000 0.990 8 V HN 0.764 nan 8.190 nan 0.000 0.453 9 V N 3.593 123.519 119.914 0.020 0.000 2.914 9 V HA 1.060 5.183 4.120 0.004 0.000 0.314 9 V C 0.443 176.356 176.094 -0.302 0.000 1.084 9 V CA 0.461 62.724 62.300 -0.062 0.000 0.963 9 V CB 2.021 33.911 31.823 0.111 0.000 1.025 9 V HN 1.216 nan 8.190 nan 0.000 0.432 10 G N 1.965 110.373 108.800 -0.654 0.000 2.369 10 G HA2 0.562 4.524 3.960 0.004 0.000 0.307 10 G HA3 0.562 4.524 3.960 0.004 0.000 0.307 10 G C -0.648 174.071 174.900 -0.301 0.000 1.327 10 G CA -0.155 44.542 45.100 -0.672 0.000 0.963 10 G HN 1.301 nan 8.290 nan 0.000 0.590 11 A N -0.610 122.180 122.820 -0.049 0.000 2.406 11 A HA 0.669 4.992 4.320 0.004 0.000 0.243 11 A C 1.315 178.948 177.584 0.081 0.000 1.082 11 A CA 0.923 53.037 52.037 0.129 0.000 0.786 11 A CB 0.015 19.119 19.000 0.173 0.000 1.029 11 A HN 2.378 nan 8.150 nan 0.000 0.495 12 G N -0.623 108.233 108.800 0.093 0.000 2.272 12 G HA2 0.505 4.468 3.960 0.004 0.000 0.247 12 G HA3 0.505 4.468 3.960 0.004 0.000 0.247 12 G C 1.179 176.101 174.900 0.037 0.000 1.272 12 G CA 0.505 45.632 45.100 0.046 0.000 0.921 12 G HN 2.314 nan 8.290 nan 0.000 0.495 13 G N 0.269 109.070 108.800 0.002 0.000 2.175 13 G HA2 -0.233 3.730 3.960 0.004 0.000 0.244 13 G HA3 -0.233 3.730 3.960 0.004 0.000 0.244 13 G C 1.282 176.194 174.900 0.020 0.000 0.982 13 G CA 0.738 45.840 45.100 0.003 0.000 0.641 13 G HN 1.985 nan 8.290 nan 0.000 0.527 14 V N -1.541 118.388 119.914 0.025 0.000 3.305 14 V HA 0.499 4.621 4.120 0.004 0.000 0.269 14 V C 1.846 177.942 176.094 0.005 0.000 1.157 14 V CA 1.626 63.944 62.300 0.030 0.000 1.157 14 V CB -0.380 31.471 31.823 0.046 0.000 0.772 14 V HN 2.310 nan 8.190 nan 0.000 0.498 15 G N 0.203 109.002 108.800 -0.001 0.000 2.145 15 G HA2 -0.203 3.759 3.960 0.004 0.000 0.176 15 G HA3 -0.203 3.759 3.960 0.004 0.000 0.176 15 G C 0.495 175.386 174.900 -0.014 0.000 1.013 15 G CA 0.288 45.391 45.100 0.006 0.000 0.689 15 G HN 0.489 nan 8.290 nan 0.000 0.506 16 K N 0.251 120.634 120.400 -0.028 0.000 2.025 16 K HA 0.004 4.326 4.320 0.004 0.000 0.207 16 K C 2.601 179.192 176.600 -0.015 0.000 1.049 16 K CA 1.593 57.862 56.287 -0.030 0.000 0.933 16 K CB -0.208 32.272 32.500 -0.034 0.000 0.714 16 K HN 0.287 nan 8.250 nan 0.000 0.438 17 S N 0.855 116.536 115.700 -0.031 0.000 2.355 17 S HA -0.102 4.370 4.470 0.004 0.000 0.222 17 S C 2.135 176.688 174.600 -0.079 0.000 1.031 17 S CA 1.154 59.323 58.200 -0.052 0.000 0.993 17 S CB -0.206 62.960 63.200 -0.057 0.000 0.859 17 S HN 0.429 nan 8.310 nan 0.000 0.453 18 A N 0.736 123.521 122.820 -0.059 0.000 2.024 18 A HA -0.061 4.261 4.320 0.004 0.000 0.220 18 A C 2.033 179.628 177.584 0.018 0.000 1.164 18 A CA 1.157 53.169 52.037 -0.041 0.000 0.643 18 A CB -0.475 18.570 19.000 0.075 0.000 0.806 18 A HN 0.401 nan 8.150 nan 0.000 0.451 19 L N -0.990 120.252 121.223 0.032 0.000 2.068 19 L HA -0.013 4.329 4.340 0.004 0.000 0.204 19 L C 2.574 179.523 176.870 0.131 0.000 1.076 19 L CA 2.433 57.326 54.840 0.088 0.000 0.753 19 L CB -0.857 41.240 42.059 0.062 0.000 0.910 19 L HN 0.335 nan 8.230 nan 0.000 0.439 20 T N -0.473 114.117 114.554 0.060 0.000 2.821 20 T HA -0.079 4.274 4.350 0.004 0.000 0.267 20 T C 1.944 176.447 174.700 -0.329 0.000 1.046 20 T CA 1.458 63.492 62.100 -0.110 0.000 1.139 20 T CB -0.147 68.597 68.868 -0.206 0.000 0.871 20 T HN 0.211 nan 8.240 nan 0.000 0.454 21 I N 0.685 121.087 120.570 -0.280 0.000 2.617 21 I HA -0.080 4.092 4.170 0.004 0.000 0.256 21 I C 2.767 178.764 176.117 -0.200 0.000 1.167 21 I CA 0.669 61.796 61.300 -0.287 0.000 1.469 21 I CB -0.237 37.599 38.000 -0.274 0.000 1.098 21 I HN 0.148 nan 8.210 nan 0.000 0.436 22 Q N 0.539 120.254 119.800 -0.141 0.000 2.084 22 Q HA -0.192 4.150 4.340 0.004 0.000 0.202 22 Q C 2.349 178.287 176.000 -0.103 0.000 0.978 22 Q CA 1.437 57.194 55.803 -0.078 0.000 0.844 22 Q CB -0.230 28.495 28.738 -0.022 0.000 0.898 22 Q HN 0.483 nan 8.270 nan 0.000 0.426 23 L N -0.090 121.024 121.223 -0.182 0.000 2.005 23 L HA -0.182 4.161 4.340 0.004 0.000 0.207 23 L C 2.130 178.880 176.870 -0.199 0.000 1.072 23 L CA 1.290 55.973 54.840 -0.262 0.000 0.744 23 L CB -0.340 41.357 42.059 -0.602 0.000 0.895 23 L HN 0.195 nan 8.230 nan 0.000 0.433 24 I N -0.433 120.008 120.570 -0.214 0.000 2.277 24 I HA -0.206 3.966 4.170 0.004 0.000 0.243 24 I C 2.173 178.269 176.117 -0.034 0.000 1.094 24 I CA 1.364 62.590 61.300 -0.123 0.000 1.393 24 I CB -0.248 37.657 38.000 -0.157 0.000 1.078 24 I HN 0.274 nan 8.210 nan 0.000 0.417 25 Q N 0.253 120.046 119.800 -0.012 0.000 2.194 25 Q HA 0.215 4.557 4.340 0.004 0.000 0.214 25 Q C -0.541 175.546 176.000 0.145 0.000 0.838 25 Q CA -0.108 55.751 55.803 0.094 0.000 0.972 25 Q CB 0.409 29.268 28.738 0.201 0.000 1.131 25 Q HN 0.400 nan 8.270 nan 0.000 0.498 26 N N 1.810 120.550 118.700 0.066 0.000 2.725 26 N HA -0.212 4.530 4.740 0.004 0.000 0.251 26 N C -0.949 174.662 175.510 0.168 0.000 1.031 26 N CA 1.513 54.605 53.050 0.070 0.000 0.720 26 N CB -1.869 36.647 38.487 0.048 0.000 0.930 26 N HN 0.633 nan 8.380 nan 0.000 0.543 27 H N -3.548 115.538 119.070 0.026 0.000 3.121 27 H HA 0.456 5.014 4.556 0.004 0.000 0.337 27 H C -1.431 173.973 175.328 0.127 0.000 1.198 27 H CA -0.980 55.108 56.048 0.066 0.000 1.274 27 H CB 0.141 29.926 29.762 0.037 0.000 1.954 27 H HN -0.058 nan 8.280 nan 0.000 0.531 28 F N 3.814 123.701 119.950 -0.104 0.000 2.467 28 F HA 0.405 4.935 4.527 0.004 0.000 0.362 28 F C -0.622 175.096 175.800 -0.137 0.000 1.090 28 F CA -0.398 57.509 58.000 -0.155 0.000 1.202 28 F CB 0.732 39.702 39.000 -0.050 0.000 1.113 28 F HN 0.488 nan 8.300 nan 0.000 0.541 29 V N 6.116 125.521 119.914 -0.849 0.000 2.350 29 V HA 0.151 4.273 4.120 0.004 0.000 0.276 29 V C -0.362 175.095 176.094 -1.062 0.000 1.028 29 V CA -0.524 61.367 62.300 -0.682 0.000 0.860 29 V CB 1.223 32.791 31.823 -0.424 0.000 0.990 29 V HN 0.678 nan 8.190 nan 0.000 0.453 30 D N 3.750 123.749 120.400 -0.668 0.000 2.943 30 D HA 0.327 4.970 4.640 0.004 0.000 0.347 30 D C -0.091 176.102 176.300 -0.179 0.000 1.305 30 D CA -0.118 53.607 54.000 -0.458 0.000 0.870 30 D CB 0.424 41.074 40.800 -0.251 0.000 1.081 30 D HN 0.648 nan 8.370 nan 0.000 0.492 31 E N -0.111 119.992 120.200 -0.162 0.000 2.312 31 E HA 0.278 4.630 4.350 0.004 0.000 0.267 31 E C -1.486 175.118 176.600 0.007 0.000 0.894 31 E CA -1.105 55.267 56.400 -0.045 0.000 0.773 31 E CB 1.384 31.057 29.700 -0.046 0.000 1.241 31 E HN 0.184 nan 8.360 nan 0.000 0.432 32 Y N 2.855 123.129 120.300 -0.043 0.000 2.539 32 Y HA 0.295 4.848 4.550 0.004 0.000 0.352 32 Y C -0.879 175.006 175.900 -0.026 0.000 1.004 32 Y CA 0.225 58.309 58.100 -0.027 0.000 1.278 32 Y CB 0.564 39.015 38.460 -0.014 0.000 1.136 32 Y HN 0.313 nan 8.280 nan 0.000 0.528 33 D N 7.648 127.852 120.400 -0.325 0.000 2.668 33 D HA 0.267 4.910 4.640 0.004 0.000 0.247 33 D C -2.902 173.259 176.300 -0.231 0.000 1.268 33 D CA -1.212 52.657 54.000 -0.218 0.000 0.842 33 D CB 0.767 41.513 40.800 -0.089 0.000 1.399 33 D HN 0.343 nan 8.370 nan 0.000 0.530 34 P HA 0.242 nan 4.420 nan 0.000 0.271 34 P C -0.347 176.867 177.300 -0.143 0.000 1.226 34 P CA -0.132 62.822 63.100 -0.243 0.000 0.765 34 P CB 0.903 32.451 31.700 -0.253 0.000 0.835 35 T N 3.050 117.528 114.554 -0.125 0.000 2.869 35 T HA 0.235 4.587 4.350 0.004 0.000 0.295 35 T C 1.491 176.103 174.700 -0.147 0.000 0.987 35 T CA -0.170 61.869 62.100 -0.102 0.000 1.109 35 T CB 0.702 69.526 68.868 -0.074 0.000 0.932 35 T HN 0.269 nan 8.240 nan 0.000 0.518 36 I N 1.011 121.510 120.570 -0.117 0.000 2.522 36 I HA 0.227 4.399 4.170 0.004 0.000 0.240 36 I C 1.006 177.035 176.117 -0.146 0.000 1.078 36 I CA 0.635 61.845 61.300 -0.150 0.000 1.422 36 I CB 0.355 38.321 38.000 -0.056 0.000 1.188 36 I HN 0.585 nan 8.210 nan 0.000 0.442 37 E N 0.320 120.494 120.200 -0.042 0.000 2.451 37 E HA 0.265 4.617 4.350 0.004 0.000 0.295 37 E C -1.517 175.084 176.600 0.001 0.000 0.966 37 E CA -0.323 56.081 56.400 0.006 0.000 0.808 37 E CB 1.836 31.596 29.700 0.099 0.000 1.242 37 E HN 0.006 nan 8.360 nan 0.000 0.412 38 E N 0.691 120.901 120.200 0.016 0.000 2.312 38 E HA 0.613 4.965 4.350 0.004 0.000 0.267 38 E C -1.692 174.888 176.600 -0.033 0.000 0.894 38 E CA -0.521 55.866 56.400 -0.022 0.000 0.773 38 E CB 2.358 32.124 29.700 0.109 0.000 1.241 38 E HN 0.182 nan 8.360 nan 0.000 0.432 39 S N 1.468 117.013 115.700 -0.258 0.000 2.541 39 S HA 0.682 5.154 4.470 0.004 0.000 0.280 39 S C -1.915 172.423 174.600 -0.437 0.000 1.112 39 S CA -0.514 57.590 58.200 -0.159 0.000 0.925 39 S CB 0.357 63.504 63.200 -0.088 0.000 1.067 39 S HN 0.407 nan 8.310 nan 0.000 0.479 40 Y N 1.845 122.138 120.300 -0.011 0.000 2.386 40 Y HA 0.545 5.097 4.550 0.003 0.000 0.334 40 Y C 0.138 176.027 175.900 -0.019 0.000 1.002 40 Y CA -0.832 57.257 58.100 -0.019 0.000 1.068 40 Y CB 1.670 40.110 38.460 -0.032 0.000 1.203 40 Y HN 0.464 nan 8.280 nan 0.000 0.443 41 R N 2.546 123.105 120.500 0.097 0.000 2.494 41 R HA 0.641 4.983 4.340 0.004 0.000 0.305 41 R C -1.146 175.184 176.300 0.050 0.000 0.959 41 R CA -1.031 55.102 56.100 0.055 0.000 0.864 41 R CB 2.032 32.344 30.300 0.021 0.000 1.159 41 R HN 0.554 nan 8.270 nan 0.000 0.446 42 K N 1.898 122.319 120.400 0.035 0.000 2.588 42 K HA 0.073 4.395 4.320 0.004 0.000 0.250 42 K C -1.202 175.406 176.600 0.013 0.000 0.972 42 K CA -0.717 55.583 56.287 0.020 0.000 0.821 42 K CB 1.687 34.192 32.500 0.007 0.000 1.249 42 K HN 0.301 nan 8.250 nan 0.000 0.442 43 Q N 3.827 123.633 119.800 0.010 0.000 2.271 43 Q HA 0.216 4.559 4.340 0.004 0.000 0.273 43 Q C -1.448 174.553 176.000 0.002 0.000 1.051 43 Q CA 0.298 56.105 55.803 0.007 0.000 0.901 43 Q CB 1.008 29.749 28.738 0.004 0.000 1.174 43 Q HN 0.496 nan 8.270 nan 0.000 0.385 44 V N 4.150 124.061 119.914 -0.005 0.000 3.188 44 V HA 0.569 4.691 4.120 0.004 0.000 0.305 44 V C -1.435 174.638 176.094 -0.036 0.000 1.232 44 V CA -0.752 61.535 62.300 -0.021 0.000 1.043 44 V CB 2.870 34.672 31.823 -0.034 0.000 1.068 44 V HN 0.512 nan 8.190 nan 0.000 0.439 45 V N 5.141 125.026 119.914 -0.048 0.000 2.417 45 V HA 0.584 4.706 4.120 0.004 0.000 0.291 45 V C -0.390 175.624 176.094 -0.132 0.000 1.024 45 V CA -0.338 61.927 62.300 -0.059 0.000 0.861 45 V CB 1.482 33.289 31.823 -0.027 0.000 0.985 45 V HN 0.619 nan 8.190 nan 0.000 0.436 46 I N 3.976 124.443 120.570 -0.172 0.000 2.411 46 I HA 0.419 4.591 4.170 0.004 0.000 0.284 46 I C -0.267 175.769 176.117 -0.135 0.000 1.012 46 I CA -0.471 60.662 61.300 -0.278 0.000 1.119 46 I CB 1.634 39.350 38.000 -0.474 0.000 1.261 46 I HN 0.633 nan 8.210 nan 0.000 0.448 47 D N 5.354 125.704 120.400 -0.083 0.000 2.772 47 D HA -0.203 4.439 4.640 0.004 0.000 0.233 47 D C 1.118 177.408 176.300 -0.018 0.000 1.143 47 D CA 1.527 55.508 54.000 -0.031 0.000 0.700 47 D CB -0.964 39.821 40.800 -0.025 0.000 1.076 47 D HN 1.151 nan 8.370 nan 0.000 0.430 48 G N -0.006 108.783 108.800 -0.018 0.000 2.241 48 G HA2 -0.354 3.608 3.960 0.004 0.000 0.244 48 G HA3 -0.354 3.608 3.960 0.004 0.000 0.244 48 G C 0.110 175.007 174.900 -0.006 0.000 0.998 48 G CA 0.476 45.572 45.100 -0.008 0.000 0.621 48 G HN 0.597 nan 8.290 nan 0.000 0.519 49 E N 1.523 121.719 120.200 -0.007 0.000 2.227 49 E HA 0.496 4.849 4.350 0.004 0.000 0.282 49 E C -0.261 176.342 176.600 0.006 0.000 1.015 49 E CA -0.185 56.221 56.400 0.009 0.000 0.823 49 E CB 0.474 30.195 29.700 0.035 0.000 1.081 49 E HN 0.128 nan 8.360 nan 0.000 0.396 50 T N 4.440 119.000 114.554 0.010 0.000 2.779 50 T HA 0.290 4.642 4.350 0.004 0.000 0.296 50 T C -0.196 174.519 174.700 0.024 0.000 0.938 50 T CA -0.453 61.652 62.100 0.008 0.000 1.119 50 T CB -0.415 68.454 68.868 0.002 0.000 0.891 50 T HN 0.585 nan 8.240 nan 0.000 0.526 51 C N 2.982 122.304 119.300 0.035 0.000 3.288 51 C HA 0.833 5.296 4.460 0.004 0.000 0.318 51 C C -0.970 174.056 174.990 0.060 0.000 1.356 51 C CA -1.436 57.625 59.018 0.070 0.000 1.359 51 C CB 0.263 28.137 27.740 0.223 0.000 1.688 51 C HN 0.875 nan 8.230 nan 0.000 0.467 52 L N 1.610 122.866 121.223 0.055 0.000 2.296 52 L HA 0.687 5.029 4.340 0.004 0.000 0.286 52 L C -0.955 175.973 176.870 0.098 0.000 1.023 52 L CA -0.518 54.351 54.840 0.048 0.000 0.812 52 L CB 1.129 43.197 42.059 0.015 0.000 1.223 52 L HN 0.719 nan 8.230 nan 0.000 0.421 53 L N 4.656 125.925 121.223 0.076 0.000 2.342 53 L HA 0.264 4.606 4.340 0.004 0.000 0.285 53 L C -0.401 176.509 176.870 0.066 0.000 1.095 53 L CA 0.203 55.090 54.840 0.080 0.000 0.843 53 L CB 0.257 42.327 42.059 0.018 0.000 1.201 53 L HN 0.558 nan 8.230 nan 0.000 0.445 54 D N 4.380 124.825 120.400 0.076 0.000 2.467 54 D HA 0.387 5.030 4.640 0.004 0.000 0.220 54 D C -0.484 175.857 176.300 0.069 0.000 1.103 54 D CA -0.182 53.853 54.000 0.058 0.000 0.886 54 D CB 0.295 41.116 40.800 0.035 0.000 1.025 54 D HN 0.311 nan 8.370 nan 0.000 0.514 55 I N 3.420 124.049 120.570 0.098 0.000 2.377 55 I HA 0.298 4.471 4.170 0.004 0.000 0.293 55 I C -0.507 175.686 176.117 0.126 0.000 0.987 55 I CA -1.170 60.202 61.300 0.120 0.000 1.185 55 I CB 1.742 39.831 38.000 0.149 0.000 1.341 55 I HN 0.270 nan 8.210 nan 0.000 0.455 56 L N 6.106 127.370 121.223 0.068 0.000 2.287 56 L HA 0.461 4.803 4.340 0.004 0.000 0.287 56 L C -0.651 176.238 176.870 0.031 0.000 1.022 56 L CA -0.037 54.824 54.840 0.034 0.000 0.814 56 L CB 1.070 43.093 42.059 -0.060 0.000 1.217 56 L HN 0.475 nan 8.230 nan 0.000 0.420 57 D N 2.576 123.028 120.400 0.087 0.000 2.198 57 D HA 0.504 5.146 4.640 0.004 0.000 0.245 57 D C -0.240 176.059 176.300 -0.001 0.000 1.079 57 D CA 0.021 54.061 54.000 0.068 0.000 0.854 57 D CB 1.270 42.169 40.800 0.164 0.000 1.148 57 D HN 0.686 nan 8.370 nan 0.000 0.456 58 T N 0.079 114.613 114.554 -0.033 0.000 2.905 58 T HA 0.813 5.165 4.350 0.004 0.000 0.283 58 T C -0.103 174.549 174.700 -0.079 0.000 1.031 58 T CA -0.903 61.173 62.100 -0.040 0.000 1.002 58 T CB 1.111 69.966 68.868 -0.022 0.000 1.200 58 T HN 0.372 nan 8.240 nan 0.000 0.560 59 A N -0.110 122.581 122.820 -0.215 0.000 2.302 59 A HA 0.685 5.007 4.320 0.004 0.000 0.285 59 A C 1.466 179.032 177.584 -0.030 0.000 1.105 59 A CA -0.150 51.732 52.037 -0.259 0.000 0.816 59 A CB 0.100 18.721 19.000 -0.632 0.000 1.067 59 A HN 1.174 nan 8.150 nan 0.000 0.489 60 G N 0.162 108.955 108.800 -0.012 0.000 2.464 60 G HA2 0.001 3.963 3.960 0.004 0.000 0.214 60 G HA3 0.001 3.963 3.960 0.004 0.000 0.214 60 G C 1.181 176.182 174.900 0.167 0.000 1.218 60 G CA 1.526 46.673 45.100 0.078 0.000 0.794 60 G HN 0.897 nan 8.290 nan 0.000 0.542 61 Q N -1.862 117.999 119.800 0.102 0.000 2.579 61 Q HA 0.343 4.686 4.340 0.004 0.000 0.198 61 Q C 1.036 177.106 176.000 0.117 0.000 0.769 61 Q CA 0.268 56.144 55.803 0.123 0.000 0.861 61 Q CB -0.031 28.762 28.738 0.091 0.000 1.227 61 Q HN 0.251 nan 8.270 nan 0.000 0.615 62 E N 1.452 121.689 120.200 0.062 0.000 4.205 62 E HA -0.332 4.020 4.350 0.004 0.000 0.218 62 E C -0.020 176.653 176.600 0.122 0.000 1.537 62 E CA 1.666 58.104 56.400 0.063 0.000 2.546 62 E CB -0.225 29.457 29.700 -0.030 0.000 2.138 62 E HN 0.680 nan 8.360 nan 0.000 0.423 63 E N -0.101 120.181 120.200 0.137 0.000 2.382 63 E HA -0.041 4.311 4.350 0.004 0.000 0.190 63 E C -0.110 176.623 176.600 0.221 0.000 1.125 63 E CA 0.023 56.508 56.400 0.141 0.000 0.929 63 E CB -0.279 29.484 29.700 0.105 0.000 1.053 63 E HN 0.275 nan 8.360 nan 0.000 0.475 64 Y N 1.760 122.091 120.300 0.052 0.000 2.637 64 Y HA 0.067 4.620 4.550 0.004 0.000 0.350 64 Y C 0.451 176.368 175.900 0.028 0.000 1.069 64 Y CA -0.488 57.652 58.100 0.067 0.000 1.397 64 Y CB 0.466 39.001 38.460 0.124 0.000 1.163 64 Y HN 0.168 nan 8.280 nan 0.000 0.527 65 S N 1.256 116.965 115.700 0.016 0.000 4.174 65 S HA 0.396 4.868 4.470 0.004 0.000 0.210 65 S C 1.525 176.056 174.600 -0.117 0.000 1.163 65 S CA -0.178 58.000 58.200 -0.036 0.000 1.560 65 S CB -0.215 62.976 63.200 -0.016 0.000 1.473 65 S HN 0.433 nan 8.310 nan 0.000 0.742 66 A N 0.730 123.483 122.820 -0.111 0.000 2.245 66 A HA -0.052 4.271 4.320 0.004 0.000 0.217 66 A C 1.866 179.340 177.584 -0.182 0.000 1.171 66 A CA 1.522 53.475 52.037 -0.139 0.000 0.688 66 A CB -1.017 17.923 19.000 -0.099 0.000 0.781 66 A HN 0.517 nan 8.150 nan 0.000 0.479 67 M N -0.211 119.270 119.600 -0.198 0.000 2.358 67 M HA -0.114 4.368 4.480 0.004 0.000 0.264 67 M C 1.841 177.831 176.300 -0.517 0.000 1.064 67 M CA 1.490 56.610 55.300 -0.300 0.000 1.093 67 M CB -0.302 32.128 32.600 -0.283 0.000 1.401 67 M HN 0.452 nan 8.290 nan 0.000 0.440 68 R N -0.879 119.309 120.500 -0.521 0.000 2.200 68 R HA -0.003 4.339 4.340 0.004 0.000 0.208 68 R C 1.368 177.184 176.300 -0.806 0.000 1.033 68 R CA 0.941 56.561 56.100 -0.800 0.000 1.000 68 R CB -0.337 29.655 30.300 -0.512 0.000 0.906 68 R HN 0.329 nan 8.270 nan 0.000 0.462 69 D N 1.264 121.403 120.400 -0.434 0.000 2.133 69 D HA -0.228 4.414 4.640 0.004 0.000 0.195 69 D C 1.835 177.988 176.300 -0.245 0.000 0.997 69 D CA 1.238 55.057 54.000 -0.302 0.000 0.840 69 D CB -0.098 40.587 40.800 -0.192 0.000 0.947 69 D HN 0.238 nan 8.370 nan 0.000 0.452 70 Q N -0.536 119.131 119.800 -0.221 0.000 2.030 70 Q HA -0.236 4.107 4.340 0.004 0.000 0.204 70 Q C 2.208 178.200 176.000 -0.014 0.000 0.986 70 Q CA 1.597 57.341 55.803 -0.099 0.000 0.843 70 Q CB -0.189 28.508 28.738 -0.069 0.000 0.904 70 Q HN 0.570 nan 8.270 nan 0.000 0.420 71 Y N -1.774 118.536 120.300 0.018 0.000 2.420 71 Y HA 0.156 4.708 4.550 0.003 0.000 0.292 71 Y C 1.703 177.702 175.900 0.165 0.000 1.119 71 Y CA 0.503 58.651 58.100 0.080 0.000 1.229 71 Y CB -0.489 38.032 38.460 0.102 0.000 1.026 71 Y HN 0.015 nan 8.280 nan 0.000 0.554 72 M N 0.324 119.940 119.600 0.027 0.000 2.476 72 M HA -0.026 4.456 4.480 0.004 0.000 0.262 72 M C 2.304 178.740 176.300 0.227 0.000 1.079 72 M CA 1.276 56.737 55.300 0.268 0.000 1.104 72 M CB -0.147 32.388 32.600 -0.109 0.000 1.409 72 M HN 0.244 nan 8.290 nan 0.000 0.467 73 R N 0.086 120.641 120.500 0.093 0.000 2.119 73 R HA -0.089 4.253 4.340 0.004 0.000 0.222 73 R C 2.161 178.524 176.300 0.106 0.000 1.088 73 R CA 1.811 57.956 56.100 0.075 0.000 0.984 73 R CB -0.058 30.252 30.300 0.018 0.000 0.884 73 R HN 0.428 nan 8.270 nan 0.000 0.447 74 T N -2.841 111.790 114.554 0.127 0.000 3.067 74 T HA 0.150 4.502 4.350 0.004 0.000 0.257 74 T C 0.907 175.653 174.700 0.077 0.000 1.105 74 T CA 0.258 62.417 62.100 0.099 0.000 1.104 74 T CB 0.277 69.200 68.868 0.093 0.000 0.925 74 T HN 0.201 nan 8.240 nan 0.000 0.498 75 G N 0.442 109.304 108.800 0.104 0.000 2.390 75 G HA2 0.374 4.336 3.960 0.004 0.000 0.270 75 G HA3 0.374 4.336 3.960 0.004 0.000 0.270 75 G C 0.299 175.107 174.900 -0.153 0.000 1.211 75 G CA -0.533 44.483 45.100 -0.140 0.000 0.842 75 G HN 0.388 nan 8.290 nan 0.000 0.519 76 E N 1.003 121.094 120.200 -0.182 0.000 2.190 76 E HA 0.109 4.461 4.350 0.004 0.000 0.191 76 E C 1.264 177.770 176.600 -0.156 0.000 0.978 76 E CA 0.510 56.846 56.400 -0.107 0.000 0.839 76 E CB 0.486 30.165 29.700 -0.035 0.000 0.787 76 E HN 0.522 nan 8.360 nan 0.000 0.473 77 G N 0.209 108.822 108.800 -0.310 0.000 2.667 77 G HA2 0.524 4.486 3.960 0.004 0.000 0.298 77 G HA3 0.524 4.486 3.960 0.004 0.000 0.298 77 G C -1.439 173.160 174.900 -0.501 0.000 1.377 77 G CA -0.648 44.308 45.100 -0.239 0.000 0.964 77 G HN -0.080 nan 8.290 nan 0.000 0.493 78 F N 0.270 120.231 119.950 0.018 0.000 2.495 78 F HA 0.556 5.084 4.527 0.002 0.000 0.327 78 F C -0.128 175.660 175.800 -0.020 0.000 1.103 78 F CA -0.913 57.096 58.000 0.016 0.000 0.949 78 F CB 2.484 41.504 39.000 0.033 0.000 1.142 78 F HN 0.260 nan 8.300 nan 0.000 0.457 79 L N 3.619 124.901 121.223 0.098 0.000 2.265 79 L HA 0.460 4.803 4.340 0.004 0.000 0.289 79 L C -1.061 175.824 176.870 0.025 0.000 1.033 79 L CA -0.267 54.556 54.840 -0.028 0.000 0.814 79 L CB 0.559 42.489 42.059 -0.216 0.000 1.203 79 L HN 0.673 nan 8.230 nan 0.000 0.423 80 C N 5.211 124.544 119.300 0.055 0.000 2.225 80 C HA 0.579 5.041 4.460 0.004 0.000 0.323 80 C C 0.094 175.141 174.990 0.095 0.000 1.164 80 C CA -1.037 58.020 59.018 0.064 0.000 1.565 80 C CB 0.188 28.000 27.740 0.120 0.000 2.124 80 C HN 0.521 nan 8.230 nan 0.000 0.461 81 V N 4.915 124.837 119.914 0.014 0.000 2.539 81 V HA 0.692 4.814 4.120 0.004 0.000 0.292 81 V C -0.099 176.088 176.094 0.155 0.000 1.045 81 V CA -0.350 61.958 62.300 0.014 0.000 0.945 81 V CB 0.929 32.703 31.823 -0.082 0.000 0.993 81 V HN 0.746 nan 8.190 nan 0.000 0.464 82 F N 1.471 121.470 119.950 0.080 0.000 2.664 82 F HA 0.993 5.522 4.527 0.003 0.000 0.329 82 F C -0.097 175.765 175.800 0.103 0.000 1.090 82 F CA -1.645 56.425 58.000 0.116 0.000 0.978 82 F CB 1.389 40.522 39.000 0.223 0.000 1.378 82 F HN 0.587 nan 8.300 nan 0.000 0.495 83 A N 1.030 124.003 122.820 0.255 0.000 2.317 83 A HA 0.620 4.942 4.320 0.004 0.000 0.327 83 A C 0.307 178.012 177.584 0.201 0.000 1.178 83 A CA -0.582 51.510 52.037 0.092 0.000 0.817 83 A CB 0.406 19.468 19.000 0.105 0.000 1.189 83 A HN 0.982 nan 8.150 nan 0.000 0.489 84 I N 0.438 121.055 120.570 0.078 0.000 3.176 84 I HA -0.009 4.164 4.170 0.004 0.000 0.275 84 I C 0.847 177.026 176.117 0.103 0.000 1.298 84 I CA 0.884 62.272 61.300 0.147 0.000 1.445 84 I CB -0.674 37.366 38.000 0.067 0.000 1.075 84 I HN 0.519 nan 8.210 nan 0.000 0.482 85 N N 0.702 119.455 118.700 0.087 0.000 2.328 85 N HA 0.106 4.848 4.740 0.004 0.000 0.247 85 N C -0.393 175.166 175.510 0.082 0.000 1.165 85 N CA -0.087 53.001 53.050 0.064 0.000 0.873 85 N CB -0.315 38.199 38.487 0.045 0.000 1.125 85 N HN 0.359 nan 8.380 nan 0.000 0.513 86 N N 0.146 118.921 118.700 0.125 0.000 2.640 86 N HA 0.176 4.918 4.740 0.004 0.000 0.262 86 N C 0.001 175.609 175.510 0.163 0.000 1.174 86 N CA -0.119 53.010 53.050 0.132 0.000 0.791 86 N CB 1.160 39.733 38.487 0.143 0.000 1.279 86 N HN -0.089 nan 8.380 nan 0.000 0.535 87 T N 1.994 116.617 114.554 0.114 0.000 2.720 87 T HA -0.210 4.142 4.350 0.004 0.000 0.268 87 T C 1.622 176.417 174.700 0.159 0.000 1.037 87 T CA 1.743 63.914 62.100 0.119 0.000 1.144 87 T CB 0.091 69.001 68.868 0.069 0.000 0.864 87 T HN 0.639 nan 8.240 nan 0.000 0.444 88 K N 1.940 122.416 120.400 0.127 0.000 2.211 88 K HA -0.022 4.301 4.320 0.004 0.000 0.203 88 K C 2.467 179.155 176.600 0.147 0.000 1.050 88 K CA 1.509 57.868 56.287 0.120 0.000 0.945 88 K CB -0.421 32.135 32.500 0.094 0.000 0.732 88 K HN 0.419 nan 8.250 nan 0.000 0.451 89 S N 0.878 116.689 115.700 0.185 0.000 2.419 89 S HA -0.176 4.296 4.470 0.004 0.000 0.233 89 S C 1.852 176.594 174.600 0.236 0.000 1.016 89 S CA 0.635 58.969 58.200 0.224 0.000 0.974 89 S CB -0.650 62.703 63.200 0.255 0.000 0.786 89 S HN 0.437 nan 8.310 nan 0.000 0.492 90 F N 2.500 122.450 119.950 0.000 0.000 2.186 90 F HA 0.114 4.643 4.527 0.004 0.000 0.299 90 F C 2.202 177.898 175.800 -0.173 0.000 1.090 90 F CA 1.460 59.266 58.000 -0.323 0.000 1.307 90 F CB -0.411 38.325 39.000 -0.439 0.000 1.019 90 F HN 0.203 nan 8.300 nan 0.000 0.489 91 E N -0.288 119.872 120.200 -0.068 0.000 2.152 91 E HA -0.165 4.188 4.350 0.004 0.000 0.192 91 E C 1.445 178.024 176.600 -0.035 0.000 0.983 91 E CA 1.048 57.377 56.400 -0.118 0.000 0.818 91 E CB -0.131 29.575 29.700 0.009 0.000 0.758 91 E HN 0.395 nan 8.360 nan 0.000 0.467 92 D N 0.600 121.037 120.400 0.062 0.000 2.371 92 D HA -0.084 4.559 4.640 0.004 0.000 0.221 92 D C 1.645 178.082 176.300 0.229 0.000 0.986 92 D CA 0.323 54.408 54.000 0.141 0.000 0.899 92 D CB 0.100 41.032 40.800 0.220 0.000 0.902 92 D HN 0.164 nan 8.370 nan 0.000 0.530 93 I N 0.651 121.305 120.570 0.140 0.000 2.264 93 I HA -0.270 3.903 4.170 0.004 0.000 0.248 93 I C 2.213 178.462 176.117 0.219 0.000 1.111 93 I CA 1.274 62.688 61.300 0.191 0.000 1.382 93 I CB -0.876 37.152 38.000 0.047 0.000 1.060 93 I HN 0.104 nan 8.210 nan 0.000 0.418 94 H N 1.089 120.188 119.070 0.049 0.000 2.387 94 H HA -0.189 4.369 4.556 0.002 0.000 0.299 94 H C 2.204 177.525 175.328 -0.011 0.000 1.099 94 H CA 1.776 57.855 56.048 0.052 0.000 1.315 94 H CB 0.039 29.814 29.762 0.022 0.000 1.380 94 H HN 0.264 nan 8.280 nan 0.000 0.513 95 Q N -1.050 118.732 119.800 -0.030 0.000 2.084 95 Q HA -0.122 4.220 4.340 0.004 0.000 0.202 95 Q C 1.934 177.790 176.000 -0.241 0.000 0.978 95 Q CA 1.678 57.372 55.803 -0.182 0.000 0.844 95 Q CB -0.308 28.295 28.738 -0.225 0.000 0.898 95 Q HN 0.578 nan 8.270 nan 0.000 0.426 96 Y N -0.199 120.045 120.300 -0.093 0.000 2.163 96 Y HA -0.218 4.333 4.550 0.003 0.000 0.288 96 Y C 2.432 178.207 175.900 -0.208 0.000 1.136 96 Y CA 1.513 59.547 58.100 -0.109 0.000 1.147 96 Y CB -0.241 38.197 38.460 -0.037 0.000 0.987 96 Y HN 0.029 nan 8.280 nan 0.000 0.509 97 R N 0.945 121.395 120.500 -0.083 0.000 2.115 97 R HA -0.196 4.147 4.340 0.004 0.000 0.239 97 R C 1.922 178.037 176.300 -0.308 0.000 1.133 97 R CA 2.154 58.089 56.100 -0.276 0.000 0.935 97 R CB -0.541 29.478 30.300 -0.468 0.000 0.853 97 R HN 0.171 nan 8.270 nan 0.000 0.433 98 E N 0.375 120.365 120.200 -0.351 0.000 2.110 98 E HA -0.235 4.117 4.350 0.004 0.000 0.193 98 E C 1.936 178.399 176.600 -0.228 0.000 0.988 98 E CA 1.438 57.652 56.400 -0.311 0.000 0.804 98 E CB -0.272 29.203 29.700 -0.374 0.000 0.745 98 E HN 0.623 nan 8.360 nan 0.000 0.458 99 Q N 0.281 119.947 119.800 -0.223 0.000 2.079 99 Q HA -0.101 4.241 4.340 0.004 0.000 0.200 99 Q C 2.314 178.190 176.000 -0.207 0.000 0.974 99 Q CA 0.974 56.658 55.803 -0.200 0.000 0.840 99 Q CB -0.053 28.559 28.738 -0.210 0.000 0.898 99 Q HN 0.231 nan 8.270 nan 0.000 0.430 100 I N 0.621 121.039 120.570 -0.253 0.000 2.226 100 I HA -0.305 3.868 4.170 0.004 0.000 0.245 100 I C 2.226 178.220 176.117 -0.205 0.000 1.100 100 I CA 1.343 62.452 61.300 -0.318 0.000 1.374 100 I CB -0.149 37.529 38.000 -0.537 0.000 1.057 100 I HN 0.145 nan 8.210 nan 0.000 0.413 101 K N 0.207 120.500 120.400 -0.180 0.000 2.063 101 K HA -0.176 4.146 4.320 0.004 0.000 0.208 101 K C 2.295 178.840 176.600 -0.093 0.000 1.048 101 K CA 1.216 57.433 56.287 -0.118 0.000 0.928 101 K CB -0.193 32.234 32.500 -0.121 0.000 0.713 101 K HN 0.206 nan 8.250 nan 0.000 0.442 102 R N 0.597 121.030 120.500 -0.112 0.000 2.088 102 R HA -0.147 4.195 4.340 0.004 0.000 0.232 102 R C 2.377 178.629 176.300 -0.080 0.000 1.136 102 R CA 2.113 58.157 56.100 -0.093 0.000 0.926 102 R CB -0.552 29.682 30.300 -0.109 0.000 0.837 102 R HN 0.229 nan 8.270 nan 0.000 0.429 103 V N -1.315 118.542 119.914 -0.095 0.000 2.970 103 V HA -0.045 4.077 4.120 0.004 0.000 0.260 103 V C 1.573 177.642 176.094 -0.042 0.000 1.100 103 V CA 1.490 63.745 62.300 -0.075 0.000 1.122 103 V CB -0.296 31.468 31.823 -0.098 0.000 0.721 103 V HN 0.089 nan 8.190 nan 0.000 0.483 104 K N -0.220 120.158 120.400 -0.038 0.000 2.444 104 K HA 0.110 4.432 4.320 0.004 0.000 0.193 104 K C 0.535 177.138 176.600 0.005 0.000 1.024 104 K CA 0.577 56.864 56.287 -0.001 0.000 1.077 104 K CB -0.151 32.354 32.500 0.009 0.000 0.833 104 K HN 0.488 nan 8.250 nan 0.000 0.517 105 D N -0.253 120.141 120.400 -0.010 0.000 2.882 105 D HA -0.184 4.458 4.640 0.004 0.000 0.229 105 D C -0.820 175.486 176.300 0.010 0.000 1.167 105 D CA 1.135 55.133 54.000 -0.002 0.000 0.759 105 D CB -1.379 39.425 40.800 0.006 0.000 1.088 105 D HN 0.131 nan 8.370 nan 0.000 0.425 106 S N -0.983 114.722 115.700 0.008 0.000 2.548 106 S HA 0.353 4.825 4.470 0.004 0.000 0.276 106 S C 0.276 174.884 174.600 0.014 0.000 1.129 106 S CA -0.737 57.480 58.200 0.029 0.000 0.931 106 S CB 1.620 64.856 63.200 0.061 0.000 1.068 106 S HN -0.098 nan 8.310 nan 0.000 0.480 107 D N 1.598 122.014 120.400 0.027 0.000 2.240 107 D HA 0.102 4.745 4.640 0.004 0.000 0.206 107 D C -0.273 176.056 176.300 0.048 0.000 0.963 107 D CA 0.664 54.677 54.000 0.022 0.000 0.863 107 D CB 0.159 40.973 40.800 0.024 0.000 0.973 107 D HN 0.477 nan 8.370 nan 0.000 0.501 108 D N 0.891 121.347 120.400 0.094 0.000 2.454 108 D HA 0.187 4.829 4.640 0.004 0.000 0.225 108 D C -1.101 175.333 176.300 0.224 0.000 1.081 108 D CA -0.346 53.748 54.000 0.156 0.000 0.864 108 D CB 1.100 41.996 40.800 0.160 0.000 1.040 108 D HN -0.222 nan 8.370 nan 0.000 0.517 109 V N 4.042 124.028 119.914 0.119 0.000 2.487 109 V HA 0.591 4.713 4.120 0.004 0.000 0.298 109 V C -2.594 173.544 176.094 0.073 0.000 1.028 109 V CA -2.310 60.026 62.300 0.059 0.000 0.860 109 V CB 1.961 33.834 31.823 0.082 0.000 0.991 109 V HN 0.294 nan 8.190 nan 0.000 0.427 110 P HA 0.167 nan 4.420 nan 0.000 0.259 110 P C -0.639 176.735 177.300 0.123 0.000 1.163 110 P CA 0.646 63.778 63.100 0.053 0.000 0.760 110 P CB 0.109 31.802 31.700 -0.013 0.000 0.762 111 M N 3.236 122.909 119.600 0.121 0.000 2.562 111 M HA 0.499 4.981 4.480 0.004 0.000 0.281 111 M C -1.777 174.595 176.300 0.120 0.000 1.195 111 M CA -0.929 54.458 55.300 0.144 0.000 0.888 111 M CB 2.328 35.012 32.600 0.139 0.000 1.731 111 M HN 0.168 nan 8.290 nan 0.000 0.493 112 V N 2.201 122.182 119.914 0.111 0.000 2.971 112 V HA 0.779 4.902 4.120 0.004 0.000 0.309 112 V C -2.340 173.840 176.094 0.142 0.000 1.130 112 V CA -0.820 61.547 62.300 0.111 0.000 0.964 112 V CB 2.134 33.980 31.823 0.038 0.000 1.029 112 V HN 0.922 nan 8.190 nan 0.000 0.427 113 L N 4.976 126.341 121.223 0.236 0.000 2.295 113 L HA 0.823 5.166 4.340 0.004 0.000 0.285 113 L C -0.659 176.372 176.870 0.269 0.000 1.035 113 L CA 0.017 55.071 54.840 0.357 0.000 0.806 113 L CB 1.656 44.032 42.059 0.530 0.000 1.214 113 L HN 0.700 nan 8.230 nan 0.000 0.426 114 V N 4.553 124.545 119.914 0.131 0.000 2.444 114 V HA 0.572 4.695 4.120 0.004 0.000 0.294 114 V C 0.483 176.313 176.094 -0.439 0.000 1.022 114 V CA -0.493 61.702 62.300 -0.175 0.000 0.850 114 V CB 1.418 33.114 31.823 -0.212 0.000 0.992 114 V HN 0.895 nan 8.190 nan 0.000 0.426 115 G N 3.050 111.486 108.800 -0.606 0.000 2.393 115 G HA2 0.376 4.338 3.960 0.004 0.000 0.311 115 G HA3 0.376 4.338 3.960 0.004 0.000 0.311 115 G C -0.320 174.239 174.900 -0.569 0.000 1.067 115 G CA -0.268 44.196 45.100 -1.060 0.000 1.000 115 G HN 0.617 nan 8.290 nan 0.000 0.422 116 N N 1.194 119.606 118.700 -0.480 0.000 2.476 116 N HA 0.319 5.061 4.740 0.004 0.000 0.275 116 N C 0.539 175.951 175.510 -0.164 0.000 1.190 116 N CA -0.462 52.436 53.050 -0.254 0.000 0.977 116 N CB 0.485 38.866 38.487 -0.177 0.000 1.200 116 N HN 0.545 nan 8.380 nan 0.000 0.515 117 K N -0.399 119.931 120.400 -0.117 0.000 3.263 117 K HA -0.158 4.164 4.320 0.004 0.000 0.277 117 K C 0.670 177.224 176.600 -0.077 0.000 1.207 117 K CA 0.716 56.955 56.287 -0.079 0.000 0.818 117 K CB -2.807 29.674 32.500 -0.033 0.000 1.313 117 K HN 0.689 nan 8.250 nan 0.000 0.512 118 C N -0.732 118.509 119.300 -0.098 0.000 2.466 118 C HA -0.061 4.401 4.460 0.004 0.000 0.283 118 C C 2.189 177.138 174.990 -0.067 0.000 1.472 118 C CA 0.659 59.631 59.018 -0.076 0.000 1.765 118 C CB -0.671 27.015 27.740 -0.089 0.000 1.724 118 C HN 0.634 nan 8.230 nan 0.000 0.560 119 D N 1.998 122.349 120.400 -0.082 0.000 2.097 119 D HA -0.108 4.535 4.640 0.004 0.000 0.197 119 D C 0.778 177.047 176.300 -0.052 0.000 0.984 119 D CA 0.553 54.507 54.000 -0.078 0.000 0.826 119 D CB -0.567 40.165 40.800 -0.114 0.000 0.973 119 D HN 0.532 nan 8.370 nan 0.000 0.460 120 L N 1.675 122.874 121.223 -0.041 0.000 2.584 120 L HA 0.139 4.481 4.340 0.004 0.000 0.272 120 L C 0.777 177.638 176.870 -0.015 0.000 1.195 120 L CA -0.525 54.303 54.840 -0.020 0.000 0.920 120 L CB 0.335 42.390 42.059 -0.007 0.000 1.173 120 L HN 0.085 nan 8.230 nan 0.000 0.489 121 A N 3.960 126.773 122.820 -0.011 0.000 2.388 121 A HA 0.613 4.935 4.320 0.004 0.000 0.257 121 A C 0.885 178.468 177.584 -0.002 0.000 1.095 121 A CA 0.400 52.432 52.037 -0.008 0.000 0.791 121 A CB 0.705 19.700 19.000 -0.008 0.000 1.029 121 A HN 1.367 nan 8.150 nan 0.000 0.489 122 A N 1.398 124.217 122.820 -0.001 0.000 4.616 122 A HA -0.046 4.276 4.320 0.004 0.000 0.152 122 A C 0.341 177.928 177.584 0.005 0.000 1.248 122 A CA 0.485 52.524 52.037 0.003 0.000 1.125 122 A CB -2.246 nan 19.000 nan 0.000 0.872 122 A HN 1.640 nan 8.150 nan 0.000 0.634 123 R N -0.495 120.007 120.500 0.003 0.000 2.641 123 R HA 0.624 4.966 4.340 0.004 0.000 0.269 123 R C 0.903 177.201 176.300 -0.005 0.000 1.074 123 R CA 0.380 56.484 56.100 0.006 0.000 1.133 123 R CB 0.159 30.463 30.300 0.006 0.000 1.029 123 R HN 0.779 nan 8.270 nan 0.000 0.488 124 T N -2.672 111.879 114.554 -0.006 0.000 3.003 124 T HA 0.167 4.519 4.350 0.004 0.000 0.261 124 T C 0.233 174.883 174.700 -0.083 0.000 1.003 124 T CA -0.400 61.684 62.100 -0.028 0.000 0.917 124 T CB 0.470 69.335 68.868 -0.005 0.000 1.084 124 T HN 0.256 nan 8.240 nan 0.000 0.522 125 V N 2.869 122.725 119.914 -0.097 0.000 2.293 125 V HA 0.431 4.553 4.120 0.004 0.000 0.275 125 V C -0.434 175.565 176.094 -0.158 0.000 1.021 125 V CA -0.929 61.221 62.300 -0.249 0.000 0.815 125 V CB 0.883 32.525 31.823 -0.303 0.000 1.025 125 V HN 0.244 nan 8.190 nan 0.000 0.448 126 E N 2.478 122.570 120.200 -0.180 0.000 2.465 126 E HA 0.097 4.449 4.350 0.004 0.000 0.260 126 E C 1.330 177.867 176.600 -0.105 0.000 0.980 126 E CA 0.215 56.548 56.400 -0.112 0.000 0.927 126 E CB 0.991 30.627 29.700 -0.106 0.000 0.934 126 E HN 0.659 nan 8.360 nan 0.000 0.459 127 S N 3.296 118.989 115.700 -0.012 0.000 2.419 127 S HA -0.218 4.254 4.470 0.004 0.000 0.235 127 S C 1.741 176.315 174.600 -0.044 0.000 1.019 127 S CA 1.288 59.515 58.200 0.045 0.000 0.982 127 S CB -0.037 63.246 63.200 0.138 0.000 0.789 127 S HN 0.462 nan 8.310 nan 0.000 0.490 128 R N 1.394 121.863 120.500 -0.052 0.000 2.073 128 R HA -0.079 4.264 4.340 0.004 0.000 0.234 128 R C 2.524 178.764 176.300 -0.100 0.000 1.134 128 R CA 1.437 57.502 56.100 -0.059 0.000 0.952 128 R CB -0.303 29.970 30.300 -0.044 0.000 0.850 128 R HN 0.440 nan 8.270 nan 0.000 0.433 129 Q N -0.493 119.230 119.800 -0.128 0.000 2.030 129 Q HA -0.207 4.135 4.340 0.004 0.000 0.204 129 Q C 1.928 177.878 176.000 -0.084 0.000 0.986 129 Q CA 2.055 57.783 55.803 -0.126 0.000 0.843 129 Q CB -0.167 28.441 28.738 -0.217 0.000 0.904 129 Q HN 0.499 nan 8.270 nan 0.000 0.420 130 A N 0.077 122.765 122.820 -0.220 0.000 1.898 130 A HA -0.216 4.106 4.320 0.004 0.000 0.216 130 A C 1.936 179.190 177.584 -0.549 0.000 1.181 130 A CA 1.587 53.446 52.037 -0.297 0.000 0.620 130 A CB -0.590 18.116 19.000 -0.489 0.000 0.819 130 A HN 0.393 nan 8.150 nan 0.000 0.442 131 Q N 0.455 119.967 119.800 -0.480 0.000 2.079 131 Q HA -0.154 4.189 4.340 0.004 0.000 0.200 131 Q C 1.296 177.217 176.000 -0.131 0.000 0.974 131 Q CA 2.053 57.714 55.803 -0.237 0.000 0.840 131 Q CB -0.460 28.252 28.738 -0.043 0.000 0.898 131 Q HN 0.589 nan 8.270 nan 0.000 0.430 132 D N -0.246 120.084 120.400 -0.118 0.000 2.123 132 D HA -0.168 4.474 4.640 0.004 0.000 0.196 132 D C 1.792 178.005 176.300 -0.144 0.000 0.992 132 D CA 1.064 55.006 54.000 -0.097 0.000 0.833 132 D CB -0.256 40.494 40.800 -0.083 0.000 0.954 132 D HN 0.271 nan 8.370 nan 0.000 0.455 133 L N 0.862 121.963 121.223 -0.203 0.000 2.005 133 L HA -0.067 4.275 4.340 0.004 0.000 0.207 133 L C 2.177 178.812 176.870 -0.392 0.000 1.072 133 L CA 1.912 56.525 54.840 -0.379 0.000 0.744 133 L CB -0.841 40.959 42.059 -0.432 0.000 0.895 133 L HN -0.006 nan 8.230 nan 0.000 0.433 134 A N -0.677 122.027 122.820 -0.193 0.000 1.948 134 A HA -0.271 4.051 4.320 0.004 0.000 0.220 134 A C 2.506 180.111 177.584 0.035 0.000 1.177 134 A CA 1.977 54.020 52.037 0.010 0.000 0.636 134 A CB -0.675 18.400 19.000 0.125 0.000 0.815 134 A HN 0.492 nan 8.150 nan 0.000 0.449 135 R N -0.342 120.150 120.500 -0.013 0.000 2.115 135 R HA -0.098 4.245 4.340 0.004 0.000 0.226 135 R C 2.668 178.978 176.300 0.016 0.000 1.100 135 R CA 1.502 57.611 56.100 0.015 0.000 0.980 135 R CB -0.199 30.100 30.300 -0.002 0.000 0.875 135 R HN 0.753 nan 8.270 nan 0.000 0.445 136 S N -0.457 115.218 115.700 -0.042 0.000 2.345 136 S HA -0.064 4.409 4.470 0.004 0.000 0.219 136 S C 0.658 175.327 174.600 0.115 0.000 1.031 136 S CA 0.234 58.425 58.200 -0.014 0.000 0.984 136 S CB -0.351 62.785 63.200 -0.106 0.000 0.874 136 S HN 0.083 nan 8.310 nan 0.000 0.451 137 Y N 2.233 122.551 120.300 0.029 0.000 2.652 137 Y HA 0.429 4.980 4.550 0.000 0.000 0.344 137 Y C 1.613 177.544 175.900 0.051 0.000 1.254 137 Y CA -0.544 57.584 58.100 0.048 0.000 1.480 137 Y CB -0.299 38.195 38.460 0.058 0.000 1.345 137 Y HN 0.292 nan 8.280 nan 0.000 0.617 138 G N 2.672 111.592 108.800 0.199 0.000 3.574 138 G HA2 0.352 4.314 3.960 0.004 0.000 0.262 138 G HA3 0.352 4.314 3.960 0.004 0.000 0.262 138 G C -0.403 174.583 174.900 0.143 0.000 1.231 138 G CA -0.006 45.178 45.100 0.139 0.000 1.608 138 G HN 0.350 nan 8.290 nan 0.000 0.628 139 I N 1.859 122.538 120.570 0.182 0.000 2.377 139 I HA 0.366 4.538 4.170 0.004 0.000 0.293 139 I C -1.909 174.312 176.117 0.174 0.000 0.987 139 I CA -2.843 58.570 61.300 0.189 0.000 1.185 139 I CB 2.427 40.588 38.000 0.269 0.000 1.341 139 I HN 0.030 nan 8.210 nan 0.000 0.455 140 P HA -0.003 nan 4.420 nan 0.000 0.269 140 P C -1.551 175.882 177.300 0.222 0.000 1.209 140 P CA 0.101 63.293 63.100 0.154 0.000 0.776 140 P CB 0.457 32.218 31.700 0.103 0.000 0.876 141 Y N 3.730 124.076 120.300 0.076 0.000 2.409 141 Y HA 0.627 5.178 4.550 0.003 0.000 0.343 141 Y C -0.923 175.004 175.900 0.045 0.000 0.973 141 Y CA -1.342 56.809 58.100 0.085 0.000 1.064 141 Y CB 1.354 39.883 38.460 0.115 0.000 1.207 141 Y HN 0.337 nan 8.280 nan 0.000 0.452 142 I N 4.864 125.112 120.570 -0.536 0.000 2.548 142 I HA 0.414 4.586 4.170 0.004 0.000 0.287 142 I C -1.536 174.174 176.117 -0.679 0.000 1.103 142 I CA -0.271 60.727 61.300 -0.504 0.000 1.049 142 I CB 1.739 39.604 38.000 -0.225 0.000 1.232 142 I HN 0.700 nan 8.210 nan 0.000 0.429 143 E N 4.938 124.766 120.200 -0.620 0.000 2.349 143 E HA 0.558 4.911 4.350 0.004 0.000 0.265 143 E C -0.538 175.895 176.600 -0.278 0.000 1.064 143 E CA -0.361 55.780 56.400 -0.431 0.000 0.886 143 E CB 1.222 30.759 29.700 -0.273 0.000 1.036 143 E HN 0.739 nan 8.360 nan 0.000 0.413 144 T N -1.608 112.803 114.554 -0.238 0.000 2.868 144 T HA 0.469 4.821 4.350 0.004 0.000 0.306 144 T C -0.746 173.857 174.700 -0.161 0.000 1.224 144 T CA -0.958 61.030 62.100 -0.187 0.000 1.012 144 T CB 1.799 70.556 68.868 -0.185 0.000 1.221 144 T HN 0.249 nan 8.240 nan 0.000 0.499 145 S N -0.226 115.385 115.700 -0.148 0.000 2.647 145 S HA 0.640 5.113 4.470 0.004 0.000 0.300 145 S C 1.080 175.576 174.600 -0.173 0.000 1.129 145 S CA -0.134 57.967 58.200 -0.165 0.000 1.029 145 S CB 0.986 64.079 63.200 -0.178 0.000 1.007 145 S HN 1.195 nan 8.310 nan 0.000 0.484 146 A N 5.398 128.126 122.820 -0.152 0.000 1.929 146 A HA 0.050 4.372 4.320 0.004 0.000 0.216 146 A C 2.176 179.504 177.584 -0.426 0.000 1.176 146 A CA 0.887 52.870 52.037 -0.091 0.000 0.628 146 A CB -0.454 18.640 19.000 0.157 0.000 0.816 146 A HN 0.738 nan 8.150 nan 0.000 0.444 147 K N -0.414 119.417 120.400 -0.948 0.000 1.987 147 K HA -0.156 4.166 4.320 0.004 0.000 0.216 147 K C 1.903 178.104 176.600 -0.666 0.000 1.051 147 K CA 2.253 57.638 56.287 -1.503 0.000 0.942 147 K CB -0.757 31.172 32.500 -0.952 0.000 0.722 147 K HN 0.386 nan 8.250 nan 0.000 0.444 148 T N -0.165 114.158 114.554 -0.385 0.000 3.014 148 T HA 0.030 4.382 4.350 0.004 0.000 0.263 148 T C 0.727 175.328 174.700 -0.164 0.000 1.078 148 T CA 0.797 62.764 62.100 -0.222 0.000 1.135 148 T CB 0.012 68.776 68.868 -0.172 0.000 0.895 148 T HN 0.412 nan 8.240 nan 0.000 0.480 149 R N 0.156 120.555 120.500 -0.168 0.000 3.728 149 R HA -0.128 4.215 4.340 0.004 0.000 0.478 149 R C 0.134 176.369 176.300 -0.109 0.000 0.932 149 R CA 0.375 56.407 56.100 -0.113 0.000 1.317 149 R CB -1.471 28.779 30.300 -0.083 0.000 1.987 149 R HN 0.439 nan 8.270 nan 0.000 0.509 150 Q N 0.198 119.928 119.800 -0.118 0.000 2.283 150 Q HA 0.102 4.444 4.340 0.004 0.000 0.301 150 Q C 1.175 177.106 176.000 -0.116 0.000 1.063 150 Q CA 1.566 57.303 55.803 -0.110 0.000 0.952 150 Q CB 0.307 28.979 28.738 -0.110 0.000 1.166 150 Q HN 0.456 nan 8.270 nan 0.000 0.381 151 G N 2.375 111.106 108.800 -0.114 0.000 2.200 151 G HA2 -0.357 3.605 3.960 0.004 0.000 0.268 151 G HA3 -0.357 3.605 3.960 0.004 0.000 0.268 151 G C 0.633 175.463 174.900 -0.116 0.000 0.986 151 G CA 0.848 45.873 45.100 -0.125 0.000 0.677 151 G HN 0.841 nan 8.290 nan 0.000 0.532 152 V N -2.881 116.980 119.914 -0.088 0.000 2.307 152 V HA -0.004 4.118 4.120 0.004 0.000 0.245 152 V C 2.207 178.321 176.094 0.035 0.000 1.045 152 V CA 2.480 64.777 62.300 -0.006 0.000 1.024 152 V CB -0.671 31.167 31.823 0.026 0.000 0.651 152 V HN 0.474 nan 8.190 nan 0.000 0.449 153 E N 0.364 120.472 120.200 -0.153 0.000 2.051 153 E HA -0.261 4.091 4.350 0.004 0.000 0.192 153 E C 2.064 178.379 176.600 -0.475 0.000 0.991 153 E CA 1.677 57.792 56.400 -0.476 0.000 0.799 153 E CB -0.323 28.963 29.700 -0.690 0.000 0.748 153 E HN 0.697 nan 8.360 nan 0.000 0.449 154 D N 0.491 120.725 120.400 -0.277 0.000 2.103 154 D HA -0.192 4.451 4.640 0.004 0.000 0.190 154 D C 1.915 178.173 176.300 -0.070 0.000 0.997 154 D CA 1.815 55.731 54.000 -0.139 0.000 0.833 154 D CB -0.243 40.483 40.800 -0.122 0.000 0.961 154 D HN 0.141 nan 8.370 nan 0.000 0.447 155 A N -0.568 122.194 122.820 -0.097 0.000 1.892 155 A HA -0.185 4.138 4.320 0.004 0.000 0.218 155 A C 2.356 179.882 177.584 -0.097 0.000 1.188 155 A CA 1.535 53.490 52.037 -0.137 0.000 0.631 155 A CB -1.222 17.627 19.000 -0.252 0.000 0.822 155 A HN 0.329 nan 8.150 nan 0.000 0.447 156 F N -1.823 118.115 119.950 -0.020 0.000 2.186 156 F HA -0.105 4.424 4.527 0.004 0.000 0.299 156 F C 2.262 178.166 175.800 0.173 0.000 1.090 156 F CA 1.308 59.346 58.000 0.063 0.000 1.307 156 F CB -0.467 38.581 39.000 0.081 0.000 1.019 156 F HN 0.265 nan 8.300 nan 0.000 0.489 157 Y N -0.150 120.206 120.300 0.092 0.000 2.243 157 Y HA -0.103 4.449 4.550 0.003 0.000 0.293 157 Y C 2.654 178.534 175.900 -0.032 0.000 1.124 157 Y CA 0.972 59.071 58.100 -0.001 0.000 1.159 157 Y CB -1.746 36.712 38.460 -0.004 0.000 1.008 157 Y HN -0.045 nan 8.280 nan 0.000 0.527 158 T N 1.039 115.675 114.554 0.136 0.000 2.759 158 T HA -0.195 4.157 4.350 0.004 0.000 0.269 158 T C 2.040 176.757 174.700 0.028 0.000 1.042 158 T CA 1.498 63.633 62.100 0.058 0.000 1.140 158 T CB -0.612 68.274 68.868 0.030 0.000 0.864 158 T HN 0.175 nan 8.240 nan 0.000 0.455 159 L N 1.080 122.316 121.223 0.021 0.000 2.072 159 L HA 0.069 4.411 4.340 0.004 0.000 0.205 159 L C 2.425 179.266 176.870 -0.047 0.000 1.079 159 L CA 1.304 56.142 54.840 -0.004 0.000 0.752 159 L CB -0.765 41.282 42.059 -0.020 0.000 0.906 159 L HN 0.046 nan 8.230 nan 0.000 0.436 160 V N 0.171 120.022 119.914 -0.104 0.000 2.287 160 V HA -0.318 3.805 4.120 0.004 0.000 0.248 160 V C 2.778 178.723 176.094 -0.247 0.000 1.053 160 V CA 2.193 64.288 62.300 -0.343 0.000 1.027 160 V CB -0.601 30.930 31.823 -0.488 0.000 0.646 160 V HN 0.471 nan 8.190 nan 0.000 0.447 161 R N -0.549 119.881 120.500 -0.116 0.000 2.148 161 R HA -0.121 4.221 4.340 0.004 0.000 0.227 161 R C 2.253 178.555 176.300 0.003 0.000 1.103 161 R CA 0.973 57.046 56.100 -0.046 0.000 0.983 161 R CB -0.185 30.111 30.300 -0.006 0.000 0.874 161 R HN 0.520 nan 8.270 nan 0.000 0.451 162 E N 0.662 120.871 120.200 0.016 0.000 2.106 162 E HA -0.146 4.206 4.350 0.004 0.000 0.192 162 E C 1.950 178.595 176.600 0.075 0.000 0.984 162 E CA 1.010 57.443 56.400 0.055 0.000 0.806 162 E CB -0.044 29.693 29.700 0.061 0.000 0.750 162 E HN 0.420 nan 8.360 nan 0.000 0.458 163 I N 0.254 120.852 120.570 0.046 0.000 2.439 163 I HA -0.191 3.981 4.170 0.004 0.000 0.251 163 I C 2.510 178.717 176.117 0.151 0.000 1.139 163 I CA 0.631 61.987 61.300 0.094 0.000 1.438 163 I CB -0.153 37.921 38.000 0.125 0.000 1.085 163 I HN -0.038 nan 8.210 nan 0.000 0.427 164 R N 0.559 121.129 120.500 0.117 0.000 2.081 164 R HA -0.146 4.196 4.340 0.004 0.000 0.235 164 R C 2.314 178.680 176.300 0.111 0.000 1.131 164 R CA 1.265 57.442 56.100 0.127 0.000 0.960 164 R CB -0.056 30.289 30.300 0.074 0.000 0.856 164 R HN 0.304 nan 8.270 nan 0.000 0.436 165 Q N -0.633 119.228 119.800 0.101 0.000 2.378 165 Q HA -0.054 4.288 4.340 0.004 0.000 0.205 165 Q C 0.591 176.660 176.000 0.116 0.000 0.954 165 Q CA 0.536 56.395 55.803 0.093 0.000 0.901 165 Q CB -0.108 28.675 28.738 0.074 0.000 0.981 165 Q HN 0.474 nan 8.270 nan 0.000 0.483 166 H N 0.000 119.101 119.070 0.051 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.078 56.048 0.050 0.000 1.023 166 H CB 0.000 29.797 29.762 0.058 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496