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 1fa6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 0.379 120.872 120.500 -0.013 0.000 2.716 2 R HA 0.766 5.107 4.340 0.002 0.000 0.271 2 R C -2.061 174.227 176.300 -0.020 0.000 1.028 2 R CA -1.070 55.024 56.100 -0.010 0.000 0.883 2 R CB 1.727 32.026 30.300 -0.002 0.000 1.250 2 R HN 0.736 nan 8.270 nan 0.000 0.465 3 L N 2.891 124.104 121.223 -0.016 0.000 2.278 3 L HA 0.242 4.584 4.340 0.002 0.000 0.287 3 L C 0.299 177.156 176.870 -0.022 0.000 1.072 3 L CA -0.443 54.379 54.840 -0.030 0.000 0.819 3 L CB 0.723 42.772 42.059 -0.016 0.000 1.176 3 L HN 0.722 nan 8.230 nan 0.000 0.435 4 L N 5.000 126.186 121.223 -0.062 0.000 2.130 4 L HA 0.159 4.500 4.340 0.002 0.000 0.200 4 L C 0.654 177.572 176.870 0.080 0.000 1.075 4 L CA 0.227 55.060 54.840 -0.011 0.000 0.768 4 L CB -0.282 41.759 42.059 -0.029 0.000 0.933 4 L HN 0.709 nan 8.230 nan 0.000 0.451 5 H N -3.216 115.878 119.070 0.040 0.000 2.917 5 H HA 0.356 4.913 4.556 0.002 0.000 0.299 5 H C -1.477 173.846 175.328 -0.009 0.000 1.418 5 H CA -0.862 55.208 56.048 0.035 0.000 1.138 5 H CB 1.333 31.156 29.762 0.102 0.000 1.830 5 H HN -0.270 nan 8.280 nan 0.000 0.514 6 T N 2.647 117.297 114.554 0.159 0.000 2.812 6 T HA 0.273 4.625 4.350 0.002 0.000 0.282 6 T C -0.058 174.635 174.700 -0.012 0.000 0.990 6 T CA -0.735 61.385 62.100 0.034 0.000 0.960 6 T CB 1.115 69.978 68.868 -0.008 0.000 0.948 6 T HN 0.437 nan 8.240 nan 0.000 0.438 7 M N 5.050 124.620 119.600 -0.050 0.000 2.180 7 M HA 0.538 5.019 4.480 0.002 0.000 0.350 7 M C -1.765 174.346 176.300 -0.314 0.000 1.125 7 M CA -0.865 54.328 55.300 -0.179 0.000 1.031 7 M CB 0.232 32.760 32.600 -0.121 0.000 1.623 7 M HN 0.590 nan 8.290 nan 0.000 0.451 8 L N 4.985 125.976 121.223 -0.387 0.000 2.386 8 L HA 0.575 4.916 4.340 0.002 0.000 0.271 8 L C -0.160 176.528 176.870 -0.304 0.000 0.993 8 L CA -0.850 53.702 54.840 -0.481 0.000 0.819 8 L CB 2.341 43.914 42.059 -0.810 0.000 1.294 8 L HN 0.673 nan 8.230 nan 0.000 0.414 9 R N 1.724 122.070 120.500 -0.256 0.000 2.349 9 R HA 0.603 4.944 4.340 0.002 0.000 0.299 9 R C -0.627 175.638 176.300 -0.058 0.000 1.027 9 R CA -0.545 55.358 56.100 -0.328 0.000 0.958 9 R CB 1.834 31.581 30.300 -0.921 0.000 1.047 9 R HN 0.488 nan 8.270 nan 0.000 0.468 10 V N -0.954 119.039 119.914 0.132 0.000 2.960 10 V HA 0.641 4.763 4.120 0.002 0.000 0.315 10 V C 0.722 177.108 176.094 0.487 0.000 1.087 10 V CA -0.588 61.901 62.300 0.314 0.000 0.982 10 V CB 1.829 33.809 31.823 0.262 0.000 1.039 10 V HN 0.828 nan 8.190 nan 0.000 0.437 11 G N 0.269 109.308 108.800 0.399 0.000 2.623 11 G HA2 0.145 4.106 3.960 0.002 0.000 0.214 11 G HA3 0.145 4.106 3.960 0.002 0.000 0.214 11 G C 0.215 175.322 174.900 0.345 0.000 1.138 11 G CA 0.937 46.265 45.100 0.380 0.000 0.794 11 G HN 0.895 nan 8.290 nan 0.000 0.535 12 D N -0.468 120.043 120.400 0.184 0.000 2.470 12 D HA 0.111 4.753 4.640 0.002 0.000 0.233 12 D C 0.942 177.197 176.300 -0.074 0.000 1.372 12 D CA -0.665 53.288 54.000 -0.078 0.000 0.994 12 D CB 1.377 42.153 40.800 -0.041 0.000 1.377 12 D HN -0.126 nan 8.370 nan 0.000 0.586 13 L N 3.904 124.988 121.223 -0.231 0.000 1.963 13 L HA -0.212 4.129 4.340 0.002 0.000 0.220 13 L C 2.306 179.169 176.870 -0.012 0.000 1.076 13 L CA 2.264 57.072 54.840 -0.054 0.000 0.772 13 L CB -0.625 41.418 42.059 -0.026 0.000 0.892 13 L HN 0.508 nan 8.230 nan 0.000 0.435 14 Q N -0.366 119.399 119.800 -0.058 0.000 2.077 14 Q HA -0.275 4.066 4.340 0.002 0.000 0.206 14 Q C 2.458 178.477 176.000 0.033 0.000 0.989 14 Q CA 2.252 58.049 55.803 -0.009 0.000 0.853 14 Q CB -0.393 28.326 28.738 -0.032 0.000 0.907 14 Q HN 0.449 nan 8.270 nan 0.000 0.418 15 R N -0.795 119.717 120.500 0.021 0.000 2.113 15 R HA -0.175 4.167 4.340 0.002 0.000 0.244 15 R C 2.214 178.588 176.300 0.124 0.000 1.142 15 R CA 1.950 58.084 56.100 0.056 0.000 0.953 15 R CB -0.392 29.927 30.300 0.032 0.000 0.860 15 R HN 0.264 nan 8.270 nan 0.000 0.438 16 S N 0.500 116.289 115.700 0.148 0.000 2.368 16 S HA -0.100 4.372 4.470 0.002 0.000 0.225 16 S C 1.925 176.737 174.600 0.353 0.000 1.030 16 S CA 1.393 59.758 58.200 0.274 0.000 0.999 16 S CB -0.198 63.157 63.200 0.259 0.000 0.844 16 S HN 0.309 nan 8.310 nan 0.000 0.459 17 I N 1.948 122.642 120.570 0.206 0.000 2.163 17 I HA -0.224 3.947 4.170 0.002 0.000 0.243 17 I C 2.050 178.268 176.117 0.169 0.000 1.085 17 I CA 1.270 62.673 61.300 0.171 0.000 1.347 17 I CB -0.564 37.491 38.000 0.091 0.000 1.044 17 I HN 0.172 nan 8.210 nan 0.000 0.408 18 D N 0.626 121.108 120.400 0.137 0.000 2.133 18 D HA -0.230 4.411 4.640 0.002 0.000 0.195 18 D C 1.879 178.247 176.300 0.112 0.000 0.997 18 D CA 1.378 55.440 54.000 0.104 0.000 0.840 18 D CB -0.400 40.452 40.800 0.087 0.000 0.947 18 D HN 0.269 nan 8.370 nan 0.000 0.452 19 F N 0.428 120.380 119.950 0.003 0.000 2.039 19 F HA -0.229 4.299 4.527 0.001 0.000 0.294 19 F C 2.192 177.905 175.800 -0.146 0.000 1.130 19 F CA 1.390 59.330 58.000 -0.101 0.000 1.189 19 F CB -0.690 38.198 39.000 -0.187 0.000 0.983 19 F HN -0.078 nan 8.300 nan 0.000 0.471 20 Y N 0.671 121.026 120.300 0.092 0.000 2.207 20 Y HA -0.269 4.283 4.550 0.003 0.000 0.287 20 Y C 2.786 178.607 175.900 -0.132 0.000 1.156 20 Y CA 2.021 60.091 58.100 -0.051 0.000 1.182 20 Y CB -1.154 37.317 38.460 0.018 0.000 0.979 20 Y HN 0.277 nan 8.280 nan 0.000 0.521 21 T N -2.286 112.295 114.554 0.045 0.000 2.739 21 T HA -0.056 4.296 4.350 0.002 0.000 0.249 21 T C 1.726 176.405 174.700 -0.036 0.000 1.050 21 T CA 0.943 63.044 62.100 0.003 0.000 1.165 21 T CB -0.392 68.491 68.868 0.026 0.000 0.872 21 T HN 0.144 nan 8.240 nan 0.000 0.411 22 K N 0.891 121.267 120.400 -0.040 0.000 2.063 22 K HA 0.000 4.322 4.320 0.002 0.000 0.208 22 K C 2.403 178.938 176.600 -0.109 0.000 1.048 22 K CA 1.351 57.607 56.287 -0.051 0.000 0.928 22 K CB -0.481 32.005 32.500 -0.024 0.000 0.713 22 K HN 0.223 nan 8.250 nan 0.000 0.442 23 V N 1.190 120.965 119.914 -0.233 0.000 2.426 23 V HA -0.087 4.035 4.120 0.002 0.000 0.242 23 V C 1.939 177.840 176.094 -0.323 0.000 1.036 23 V CA 1.204 63.300 62.300 -0.340 0.000 1.044 23 V CB -0.231 31.221 31.823 -0.619 0.000 0.688 23 V HN 0.222 nan 8.190 nan 0.000 0.462 24 L N 0.345 121.352 121.223 -0.359 0.000 2.567 24 L HA 0.371 4.713 4.340 0.002 0.000 0.225 24 L C 1.717 178.634 176.870 0.079 0.000 1.119 24 L CA 0.868 55.617 54.840 -0.153 0.000 0.871 24 L CB -0.227 41.739 42.059 -0.156 0.000 1.036 24 L HN 0.560 nan 8.230 nan 0.000 0.459 25 G N 0.121 108.945 108.800 0.039 0.000 2.143 25 G HA2 -0.279 3.683 3.960 0.002 0.000 0.249 25 G HA3 -0.279 3.683 3.960 0.002 0.000 0.249 25 G C 0.302 175.308 174.900 0.177 0.000 0.981 25 G CA 0.027 45.210 45.100 0.137 0.000 0.665 25 G HN 0.196 nan 8.290 nan 0.000 0.528 26 M N -0.406 119.181 119.600 -0.021 0.000 2.159 26 M HA 0.488 4.970 4.480 0.002 0.000 0.293 26 M C 0.741 177.002 176.300 -0.064 0.000 1.186 26 M CA 0.229 55.393 55.300 -0.226 0.000 1.073 26 M CB 0.763 33.141 32.600 -0.369 0.000 1.419 26 M HN 0.079 nan 8.290 nan 0.000 0.490 27 K N 1.038 121.397 120.400 -0.068 0.000 2.318 27 K HA 0.484 4.805 4.320 0.002 0.000 0.249 27 K C -1.386 175.209 176.600 -0.008 0.000 0.942 27 K CA -0.980 55.300 56.287 -0.011 0.000 0.808 27 K CB 1.975 34.481 32.500 0.011 0.000 1.189 27 K HN 0.346 nan 8.250 nan 0.000 0.428 28 L N 4.043 125.275 121.223 0.014 0.000 2.325 28 L HA 0.129 4.471 4.340 0.002 0.000 0.284 28 L C 0.343 177.233 176.870 0.034 0.000 1.089 28 L CA 0.417 55.274 54.840 0.029 0.000 0.836 28 L CB -0.072 42.008 42.059 0.036 0.000 1.184 28 L HN 0.724 nan 8.230 nan 0.000 0.444 29 L N 4.922 126.174 121.223 0.047 0.000 2.127 29 L HA 0.182 4.524 4.340 0.002 0.000 0.203 29 L C 0.829 177.720 176.870 0.035 0.000 1.080 29 L CA 0.457 55.320 54.840 0.037 0.000 0.768 29 L CB -0.357 41.725 42.059 0.038 0.000 0.924 29 L HN 0.773 nan 8.230 nan 0.000 0.444 30 R N -1.707 118.843 120.500 0.083 0.000 2.753 30 R HA 0.472 4.813 4.340 0.002 0.000 0.272 30 R C -1.592 174.805 176.300 0.161 0.000 1.034 30 R CA -0.685 55.462 56.100 0.078 0.000 0.869 30 R CB 1.091 31.391 30.300 0.001 0.000 1.264 30 R HN -0.279 nan 8.270 nan 0.000 0.481 31 T N 0.889 115.520 114.554 0.127 0.000 2.903 31 T HA 0.684 5.035 4.350 0.002 0.000 0.299 31 T C -1.096 173.683 174.700 0.132 0.000 1.093 31 T CA -0.553 61.634 62.100 0.146 0.000 1.002 31 T CB 1.749 70.679 68.868 0.103 0.000 1.127 31 T HN 0.801 nan 8.240 nan 0.000 0.488 32 S N 1.065 116.856 115.700 0.151 0.000 2.607 32 S HA 0.781 5.252 4.470 0.002 0.000 0.273 32 S C -1.852 172.818 174.600 0.116 0.000 1.148 32 S CA -1.020 57.253 58.200 0.121 0.000 0.833 32 S CB 2.333 65.608 63.200 0.125 0.000 1.130 32 S HN 0.565 nan 8.310 nan 0.000 0.470 33 E N 0.840 121.085 120.200 0.076 0.000 2.266 33 E HA 0.375 4.726 4.350 0.002 0.000 0.268 33 E C -1.459 175.097 176.600 -0.074 0.000 0.879 33 E CA -0.539 55.907 56.400 0.078 0.000 0.762 33 E CB 2.215 32.029 29.700 0.190 0.000 1.199 33 E HN 0.770 nan 8.360 nan 0.000 0.422 34 N N 3.005 121.520 118.700 -0.309 0.000 2.746 34 N HA 0.224 4.965 4.740 0.002 0.000 0.250 34 N C -1.997 173.249 175.510 -0.440 0.000 1.146 34 N CA -1.747 51.030 53.050 -0.456 0.000 0.828 34 N CB 1.043 38.978 38.487 -0.919 0.000 1.158 34 N HN 0.058 nan 8.380 nan 0.000 0.519 35 P HA -0.208 nan 4.420 nan 0.000 0.215 35 P C 0.974 178.140 177.300 -0.223 0.000 1.153 35 P CA 1.056 64.113 63.100 -0.072 0.000 0.853 35 P CB 0.333 32.107 31.700 0.124 0.000 0.788 36 E N -0.873 119.214 120.200 -0.187 0.000 2.065 36 E HA -0.225 4.126 4.350 0.002 0.000 0.201 36 E C 1.137 177.438 176.600 -0.498 0.000 1.016 36 E CA 1.359 57.576 56.400 -0.306 0.000 0.818 36 E CB -0.401 29.134 29.700 -0.276 0.000 0.749 36 E HN 0.285 nan 8.360 nan 0.000 0.453 37 Y N -0.169 119.998 120.300 -0.221 0.000 2.457 37 Y HA 0.247 4.798 4.550 0.002 0.000 0.263 37 Y C -0.081 175.647 175.900 -0.287 0.000 1.164 37 Y CA 0.139 58.159 58.100 -0.135 0.000 1.274 37 Y CB 0.380 38.906 38.460 0.109 0.000 1.097 37 Y HN -0.095 nan 8.280 nan 0.000 0.523 38 K N 0.350 120.367 120.400 -0.638 0.000 3.393 38 K HA -0.244 4.077 4.320 0.002 0.000 0.272 38 K C -1.285 174.467 176.600 -1.414 0.000 1.004 38 K CA 0.682 56.158 56.287 -1.351 0.000 0.764 38 K CB -2.396 29.772 32.500 -0.554 0.000 1.373 38 K HN 0.607 nan 8.250 nan 0.000 0.458 39 Y N -3.539 115.993 120.300 -1.281 0.000 2.609 39 Y HA 0.705 5.256 4.550 0.002 0.000 0.336 39 Y C -0.771 175.074 175.900 -0.092 0.000 1.129 39 Y CA -1.172 56.562 58.100 -0.611 0.000 1.040 39 Y CB 1.610 39.900 38.460 -0.283 0.000 1.310 39 Y HN -0.065 nan 8.280 nan 0.000 0.460 40 S N 2.574 118.532 115.700 0.429 0.000 2.542 40 S HA 0.799 5.270 4.470 0.002 0.000 0.293 40 S C -1.161 173.659 174.600 0.366 0.000 1.089 40 S CA -0.851 57.601 58.200 0.419 0.000 0.961 40 S CB 1.398 64.921 63.200 0.538 0.000 1.062 40 S HN 0.644 nan 8.310 nan 0.000 0.483 41 L N 1.650 123.023 121.223 0.250 0.000 2.354 41 L HA 0.939 5.280 4.340 0.002 0.000 0.269 41 L C -0.448 176.473 176.870 0.085 0.000 1.005 41 L CA -0.904 54.011 54.840 0.127 0.000 0.819 41 L CB 1.909 44.055 42.059 0.146 0.000 1.311 41 L HN 0.753 nan 8.230 nan 0.000 0.423 42 A N 1.898 124.678 122.820 -0.067 0.000 2.437 42 A HA 0.774 5.095 4.320 0.002 0.000 0.293 42 A C -1.552 175.907 177.584 -0.207 0.000 1.038 42 A CA -0.325 51.701 52.037 -0.018 0.000 0.708 42 A CB 0.938 19.945 19.000 0.011 0.000 1.251 42 A HN 0.444 nan 8.150 nan 0.000 0.409 43 F N 2.099 122.004 119.950 -0.076 0.000 2.404 43 F HA 0.530 5.059 4.527 0.002 0.000 0.354 43 F C 0.501 176.237 175.800 -0.106 0.000 1.122 43 F CA -0.453 57.475 58.000 -0.119 0.000 1.080 43 F CB 2.142 41.069 39.000 -0.122 0.000 1.131 43 F HN 0.500 nan 8.300 nan 0.000 0.471 44 V N 0.873 120.768 119.914 -0.031 0.000 2.628 44 V HA 1.092 5.214 4.120 0.002 0.000 0.306 44 V C -0.272 175.756 176.094 -0.111 0.000 1.045 44 V CA -0.559 61.697 62.300 -0.073 0.000 0.905 44 V CB 1.213 32.968 31.823 -0.113 0.000 0.997 44 V HN 0.925 nan 8.190 nan 0.000 0.436 45 G N 1.672 110.389 108.800 -0.139 0.000 2.559 45 G HA2 0.455 4.416 3.960 0.002 0.000 0.291 45 G HA3 0.455 4.416 3.960 0.002 0.000 0.291 45 G C -1.148 173.620 174.900 -0.219 0.000 1.424 45 G CA -0.452 44.539 45.100 -0.182 0.000 0.786 45 G HN 0.637 nan 8.290 nan 0.000 0.485 46 Y N -0.133 120.192 120.300 0.041 0.000 2.500 46 Y HA 0.419 4.970 4.550 0.002 0.000 0.270 46 Y C 1.724 177.638 175.900 0.025 0.000 1.134 46 Y CA 0.683 58.802 58.100 0.031 0.000 1.293 46 Y CB 1.101 39.578 38.460 0.028 0.000 1.063 46 Y HN 0.766 nan 8.280 nan 0.000 0.534 47 G N -0.708 108.179 108.800 0.145 0.000 2.721 47 G HA2 0.461 4.423 3.960 0.002 0.000 0.296 47 G HA3 0.461 4.423 3.960 0.002 0.000 0.296 47 G C -3.145 171.789 174.900 0.056 0.000 1.383 47 G CA -1.548 43.608 45.100 0.092 0.000 0.788 47 G HN -0.400 nan 8.290 nan 0.000 0.500 48 P HA 0.242 nan 4.420 nan 0.000 0.275 48 P C 0.557 177.868 177.300 0.019 0.000 1.227 48 P CA -0.082 63.029 63.100 0.019 0.000 0.781 48 P CB 1.354 33.061 31.700 0.011 0.000 0.906 49 E N 0.881 121.082 120.200 0.002 0.000 2.171 49 E HA -0.214 4.137 4.350 0.002 0.000 0.197 49 E C 1.585 178.189 176.600 0.006 0.000 0.997 49 E CA 2.034 58.436 56.400 0.004 0.000 0.810 49 E CB -0.384 29.286 29.700 -0.051 0.000 0.738 49 E HN 0.642 nan 8.360 nan 0.000 0.467 50 T N -1.351 113.200 114.554 -0.005 0.000 2.915 50 T HA -0.142 4.209 4.350 0.002 0.000 0.269 50 T C 1.528 176.233 174.700 0.008 0.000 1.071 50 T CA 1.343 63.441 62.100 -0.003 0.000 1.132 50 T CB -0.076 68.787 68.868 -0.008 0.000 0.878 50 T HN 0.216 nan 8.240 nan 0.000 0.479 51 E N 0.886 121.095 120.200 0.015 0.000 2.290 51 E HA 0.189 4.541 4.350 0.002 0.000 0.197 51 E C 0.929 177.547 176.600 0.030 0.000 0.948 51 E CA 0.212 56.624 56.400 0.020 0.000 0.895 51 E CB 0.346 30.059 29.700 0.021 0.000 0.865 51 E HN 0.854 nan 8.360 nan 0.000 0.486 52 E N 0.261 120.486 120.200 0.041 0.000 2.456 52 E HA 0.660 5.011 4.350 0.002 0.000 0.276 52 E C -1.171 175.469 176.600 0.066 0.000 0.981 52 E CA -1.211 55.221 56.400 0.053 0.000 0.814 52 E CB 1.210 30.951 29.700 0.068 0.000 1.382 52 E HN -0.030 nan 8.360 nan 0.000 0.459 53 A N 0.701 123.565 122.820 0.073 0.000 2.425 53 A HA 0.506 4.827 4.320 0.002 0.000 0.249 53 A C 0.386 178.031 177.584 0.102 0.000 1.084 53 A CA 0.062 52.151 52.037 0.087 0.000 0.781 53 A CB 0.238 19.281 19.000 0.072 0.000 1.019 53 A HN 0.809 nan 8.150 nan 0.000 0.490 54 V N 0.281 120.273 119.914 0.130 0.000 3.119 54 V HA 0.789 4.911 4.120 0.002 0.000 0.311 54 V C -0.407 175.730 176.094 0.071 0.000 1.259 54 V CA -1.025 61.332 62.300 0.095 0.000 1.067 54 V CB 1.470 33.364 31.823 0.118 0.000 1.123 54 V HN 0.704 nan 8.190 nan 0.000 0.463 55 I N 1.101 121.640 120.570 -0.052 0.000 2.404 55 I HA 0.527 4.699 4.170 0.002 0.000 0.293 55 I C -0.302 175.611 176.117 -0.339 0.000 0.992 55 I CA -0.244 60.943 61.300 -0.188 0.000 1.149 55 I CB 1.773 39.561 38.000 -0.354 0.000 1.315 55 I HN 0.860 nan 8.210 nan 0.000 0.446 56 E N 7.420 127.335 120.200 -0.475 0.000 2.113 56 E HA 0.475 4.826 4.350 0.002 0.000 0.273 56 E C -1.528 174.717 176.600 -0.591 0.000 0.924 56 E CA -0.640 55.223 56.400 -0.895 0.000 0.764 56 E CB 1.069 30.113 29.700 -1.093 0.000 1.104 56 E HN 0.493 nan 8.360 nan 0.000 0.406 57 L N 3.929 124.837 121.223 -0.525 0.000 2.282 57 L HA 0.412 4.753 4.340 0.002 0.000 0.288 57 L C -0.203 176.554 176.870 -0.189 0.000 1.033 57 L CA -0.673 53.992 54.840 -0.292 0.000 0.807 57 L CB 1.743 43.697 42.059 -0.174 0.000 1.209 57 L HN 0.462 nan 8.230 nan 0.000 0.423 58 T N 1.805 116.285 114.554 -0.123 0.000 2.779 58 T HA 0.353 4.705 4.350 0.002 0.000 0.280 58 T C -1.139 173.635 174.700 0.124 0.000 0.987 58 T CA -0.346 61.732 62.100 -0.037 0.000 0.966 58 T CB 0.862 69.626 68.868 -0.173 0.000 0.933 58 T HN 0.330 nan 8.240 nan 0.000 0.442 59 Y N 3.939 124.319 120.300 0.133 0.000 2.345 59 Y HA 0.405 4.956 4.550 0.002 0.000 0.331 59 Y C -0.494 175.590 175.900 0.307 0.000 0.959 59 Y CA -1.158 57.079 58.100 0.228 0.000 1.204 59 Y CB 0.791 39.391 38.460 0.233 0.000 1.135 59 Y HN 0.488 nan 8.280 nan 0.000 0.477 60 N N 6.453 124.910 118.700 -0.406 0.000 2.414 60 N HA 0.036 4.778 4.740 0.002 0.000 0.256 60 N C -0.996 174.167 175.510 -0.577 0.000 1.029 60 N CA -0.301 52.562 53.050 -0.313 0.000 0.948 60 N CB 0.658 39.091 38.487 -0.091 0.000 1.102 60 N HN 0.566 nan 8.380 nan 0.000 0.496 61 W N 1.378 122.417 121.300 -0.435 0.000 2.476 61 W HA 0.062 4.723 4.660 0.002 0.000 0.338 61 W C 1.500 177.936 176.519 -0.137 0.000 1.328 61 W CA 0.061 57.279 57.345 -0.212 0.000 1.300 61 W CB -1.081 28.393 29.460 0.023 0.000 1.252 61 W HN 0.830 nan 8.180 nan 0.000 0.568 62 G N 0.963 109.883 108.800 0.200 0.000 2.179 62 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 62 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 62 G C -0.325 174.599 174.900 0.040 0.000 0.977 62 G CA -0.015 45.165 45.100 0.133 0.000 0.641 62 G HN 0.473 nan 8.290 nan 0.000 0.533 63 V N 2.241 122.121 119.914 -0.058 0.000 2.328 63 V HA 0.489 4.611 4.120 0.002 0.000 0.278 63 V C 0.641 176.717 176.094 -0.029 0.000 1.021 63 V CA 0.219 62.436 62.300 -0.137 0.000 0.838 63 V CB 1.584 33.255 31.823 -0.253 0.000 0.999 63 V HN 0.441 nan 8.190 nan 0.000 0.447 64 D N 2.718 123.102 120.400 -0.028 0.000 2.433 64 D HA 0.183 4.824 4.640 0.002 0.000 0.211 64 D C 0.241 176.535 176.300 -0.009 0.000 1.114 64 D CA -0.181 53.862 54.000 0.071 0.000 0.837 64 D CB 0.715 41.569 40.800 0.091 0.000 0.984 64 D HN 0.425 nan 8.370 nan 0.000 0.505 65 K N -0.793 119.485 120.400 -0.204 0.000 2.546 65 K HA 0.508 4.829 4.320 0.002 0.000 0.264 65 K C -2.141 174.201 176.600 -0.429 0.000 0.937 65 K CA -0.618 55.568 56.287 -0.169 0.000 0.833 65 K CB 1.529 33.973 32.500 -0.093 0.000 1.378 65 K HN -0.121 nan 8.250 nan 0.000 0.432 66 Y N 0.226 120.511 120.300 -0.025 0.000 2.705 66 Y HA 0.414 4.965 4.550 0.002 0.000 0.332 66 Y C -0.537 175.339 175.900 -0.041 0.000 1.157 66 Y CA -0.819 57.264 58.100 -0.029 0.000 1.091 66 Y CB 2.121 40.566 38.460 -0.025 0.000 1.301 66 Y HN 0.463 nan 8.280 nan 0.000 0.488 67 E N 1.332 121.627 120.200 0.157 0.000 2.081 67 E HA 0.176 4.527 4.350 0.002 0.000 0.276 67 E C 0.078 176.717 176.600 0.065 0.000 0.950 67 E CA -0.314 56.130 56.400 0.073 0.000 0.776 67 E CB 1.544 31.276 29.700 0.053 0.000 1.094 67 E HN 0.467 nan 8.360 nan 0.000 0.402 68 L N 3.759 124.999 121.223 0.028 0.000 2.131 68 L HA -0.018 4.324 4.340 0.002 0.000 0.210 68 L C 0.917 177.834 176.870 0.077 0.000 1.092 68 L CA 2.363 57.219 54.840 0.027 0.000 0.759 68 L CB -0.729 41.324 42.059 -0.010 0.000 0.903 68 L HN 0.807 nan 8.230 nan 0.000 0.435 69 G N -1.785 107.051 108.800 0.060 0.000 2.782 69 G HA2 -0.308 3.654 3.960 0.002 0.000 0.228 69 G HA3 -0.308 3.654 3.960 0.002 0.000 0.228 69 G C 0.437 175.379 174.900 0.071 0.000 1.372 69 G CA 0.357 45.495 45.100 0.064 0.000 0.862 69 G HN 0.701 nan 8.290 nan 0.000 0.547 70 T N -3.378 111.214 114.554 0.063 0.000 3.040 70 T HA 0.664 5.016 4.350 0.002 0.000 0.266 70 T C 2.039 176.772 174.700 0.056 0.000 1.005 70 T CA 1.312 63.443 62.100 0.052 0.000 0.906 70 T CB 0.613 69.499 68.868 0.031 0.000 1.082 70 T HN 1.917 nan 8.240 nan 0.000 0.531 71 A N 1.086 123.953 122.820 0.079 0.000 1.850 71 A HA 0.290 4.612 4.320 0.002 0.000 0.212 71 A C 0.797 178.444 177.584 0.106 0.000 1.208 71 A CA 0.146 52.229 52.037 0.077 0.000 0.609 71 A CB -0.929 18.117 19.000 0.077 0.000 0.860 71 A HN 0.607 nan 8.150 nan 0.000 0.448 72 Y N 1.213 121.533 120.300 0.033 0.000 2.712 72 Y HA 0.346 4.897 4.550 0.002 0.000 0.333 72 Y C 1.267 177.198 175.900 0.052 0.000 1.225 72 Y CA -0.094 58.030 58.100 0.039 0.000 1.499 72 Y CB 0.573 39.082 38.460 0.081 0.000 1.288 72 Y HN 0.132 nan 8.280 nan 0.000 0.575 73 G N 4.330 112.708 108.800 -0.704 0.000 2.726 73 G HA2 0.171 4.132 3.960 0.002 0.000 0.221 73 G HA3 0.171 4.132 3.960 0.002 0.000 0.221 73 G C -0.200 174.279 174.900 -0.701 0.000 1.327 73 G CA 0.782 45.545 45.100 -0.561 0.000 0.884 73 G HN 0.896 nan 8.290 nan 0.000 0.581 74 H N -2.044 116.590 119.070 -0.727 0.000 2.849 74 H HA 0.417 4.974 4.556 0.003 0.000 0.271 74 H C -1.934 173.345 175.328 -0.083 0.000 1.461 74 H CA -0.957 54.888 56.048 -0.338 0.000 1.146 74 H CB 0.569 30.346 29.762 0.025 0.000 1.834 74 H HN 0.201 nan 8.280 nan 0.000 0.555 75 I N 1.174 121.952 120.570 0.347 0.000 2.436 75 I HA 0.533 4.704 4.170 0.002 0.000 0.289 75 I C -0.140 176.147 176.117 0.284 0.000 1.010 75 I CA -0.764 60.706 61.300 0.285 0.000 1.098 75 I CB 1.734 39.880 38.000 0.243 0.000 1.266 75 I HN 0.728 nan 8.210 nan 0.000 0.434 76 A N 7.899 130.859 122.820 0.235 0.000 2.292 76 A HA 0.873 5.194 4.320 0.002 0.000 0.319 76 A C -0.843 176.794 177.584 0.088 0.000 1.206 76 A CA -0.385 51.714 52.037 0.103 0.000 0.835 76 A CB 0.656 19.707 19.000 0.086 0.000 1.164 76 A HN 0.676 nan 8.150 nan 0.000 0.505 77 L N 1.941 123.196 121.223 0.053 0.000 2.381 77 L HA 0.499 4.840 4.340 0.002 0.000 0.268 77 L C 0.563 177.432 176.870 -0.002 0.000 0.997 77 L CA -0.776 54.115 54.840 0.086 0.000 0.818 77 L CB 2.350 44.518 42.059 0.180 0.000 1.310 77 L HN 0.811 nan 8.230 nan 0.000 0.416 78 S N 1.474 117.151 115.700 -0.039 0.000 2.548 78 S HA 0.494 4.965 4.470 0.002 0.000 0.277 78 S C -0.481 174.038 174.600 -0.136 0.000 1.315 78 S CA -0.594 57.552 58.200 -0.090 0.000 1.050 78 S CB 1.719 64.857 63.200 -0.104 0.000 0.918 78 S HN 0.419 nan 8.310 nan 0.000 0.497 79 V N 2.377 122.226 119.914 -0.108 0.000 2.680 79 V HA 0.342 4.463 4.120 0.002 0.000 0.309 79 V C 0.122 176.158 176.094 -0.097 0.000 1.052 79 V CA -0.704 61.533 62.300 -0.106 0.000 0.908 79 V CB 1.907 33.688 31.823 -0.070 0.000 1.001 79 V HN 1.041 nan 8.190 nan 0.000 0.431 80 D N 3.110 123.451 120.400 -0.098 0.000 2.097 80 D HA -0.025 4.616 4.640 0.002 0.000 0.197 80 D C 0.537 176.805 176.300 -0.053 0.000 0.984 80 D CA 1.576 55.531 54.000 -0.075 0.000 0.826 80 D CB 0.165 40.924 40.800 -0.069 0.000 0.973 80 D HN 0.552 nan 8.370 nan 0.000 0.460 81 N N -0.671 118.001 118.700 -0.047 0.000 2.607 81 N HA 0.248 4.989 4.740 0.002 0.000 0.271 81 N C 0.189 175.680 175.510 -0.033 0.000 1.142 81 N CA -0.149 52.880 53.050 -0.035 0.000 0.810 81 N CB 1.439 39.909 38.487 -0.028 0.000 1.306 81 N HN -0.135 nan 8.380 nan 0.000 0.536 82 A N 3.322 126.122 122.820 -0.033 0.000 1.873 82 A HA -0.095 4.226 4.320 0.002 0.000 0.218 82 A C 2.110 179.683 177.584 -0.018 0.000 1.193 82 A CA 2.268 54.287 52.037 -0.031 0.000 0.629 82 A CB -0.912 18.068 19.000 -0.033 0.000 0.826 82 A HN 0.722 nan 8.150 nan 0.000 0.447 83 A N -0.917 121.896 122.820 -0.013 0.000 1.892 83 A HA -0.229 4.092 4.320 0.002 0.000 0.218 83 A C 2.094 179.674 177.584 -0.006 0.000 1.188 83 A CA 1.971 54.005 52.037 -0.006 0.000 0.631 83 A CB -0.552 18.446 19.000 -0.004 0.000 0.822 83 A HN 0.529 nan 8.150 nan 0.000 0.447 84 E N -0.061 120.132 120.200 -0.012 0.000 2.051 84 E HA -0.158 4.194 4.350 0.002 0.000 0.192 84 E C 2.345 178.935 176.600 -0.017 0.000 0.991 84 E CA 1.259 57.651 56.400 -0.013 0.000 0.799 84 E CB -0.397 29.293 29.700 -0.017 0.000 0.748 84 E HN 0.493 nan 8.360 nan 0.000 0.449 85 A N 0.596 123.402 122.820 -0.023 0.000 1.908 85 A HA -0.231 4.090 4.320 0.002 0.000 0.218 85 A C 2.678 180.253 177.584 -0.015 0.000 1.181 85 A CA 1.684 53.702 52.037 -0.031 0.000 0.627 85 A CB -1.061 17.917 19.000 -0.037 0.000 0.818 85 A HN 0.442 nan 8.150 nan 0.000 0.445 86 C N -0.637 118.663 119.300 -0.000 0.000 2.425 86 C HA -0.072 4.389 4.460 0.002 0.000 0.277 86 C C 2.733 177.735 174.990 0.020 0.000 1.280 86 C CA 1.122 60.151 59.018 0.019 0.000 1.744 86 C CB -1.041 26.712 27.740 0.021 0.000 1.989 86 C HN 0.598 nan 8.230 nan 0.000 0.491 87 E N 0.975 121.180 120.200 0.009 0.000 2.028 87 E HA -0.190 4.162 4.350 0.002 0.000 0.191 87 E C 2.082 178.688 176.600 0.010 0.000 0.988 87 E CA 0.981 57.388 56.400 0.010 0.000 0.799 87 E CB -0.558 29.145 29.700 0.004 0.000 0.755 87 E HN 0.632 nan 8.360 nan 0.000 0.447 88 K N 0.692 121.091 120.400 -0.002 0.000 2.074 88 K HA -0.160 4.161 4.320 0.002 0.000 0.209 88 K C 2.283 178.886 176.600 0.005 0.000 1.048 88 K CA 1.249 57.530 56.287 -0.011 0.000 0.926 88 K CB -0.213 32.263 32.500 -0.039 0.000 0.713 88 K HN 0.007 nan 8.250 nan 0.000 0.444 89 I N 0.481 121.062 120.570 0.018 0.000 2.179 89 I HA -0.289 3.883 4.170 0.002 0.000 0.242 89 I C 2.629 178.809 176.117 0.104 0.000 1.088 89 I CA 1.362 62.715 61.300 0.089 0.000 1.357 89 I CB -0.292 37.780 38.000 0.120 0.000 1.051 89 I HN 0.202 nan 8.210 nan 0.000 0.409 90 R N 1.440 121.980 120.500 0.067 0.000 2.159 90 R HA -0.225 4.116 4.340 0.002 0.000 0.237 90 R C 1.845 178.173 176.300 0.046 0.000 1.131 90 R CA 1.785 57.917 56.100 0.054 0.000 0.982 90 R CB -0.127 30.196 30.300 0.038 0.000 0.868 90 R HN 0.613 nan 8.270 nan 0.000 0.453 91 Q N -1.390 118.436 119.800 0.043 0.000 2.172 91 Q HA 0.157 4.499 4.340 0.002 0.000 0.217 91 Q C -0.504 175.521 176.000 0.042 0.000 0.832 91 Q CA -0.256 55.568 55.803 0.035 0.000 1.010 91 Q CB 0.662 29.413 28.738 0.023 0.000 1.133 91 Q HN 0.144 nan 8.270 nan 0.000 0.489 92 N N 0.972 119.712 118.700 0.067 0.000 2.646 92 N HA 0.172 4.913 4.740 0.002 0.000 0.303 92 N C -0.703 174.892 175.510 0.141 0.000 1.921 92 N CA 0.480 53.582 53.050 0.086 0.000 0.872 92 N CB 1.520 40.046 38.487 0.066 0.000 1.327 92 N HN 0.458 nan 8.380 nan 0.000 0.492 93 G N 0.414 109.271 108.800 0.095 0.000 2.422 93 G HA2 -0.036 3.925 3.960 0.002 0.000 0.290 93 G HA3 -0.036 3.925 3.960 0.002 0.000 0.290 93 G C 0.137 175.069 174.900 0.054 0.000 1.059 93 G CA 0.072 45.212 45.100 0.065 0.000 1.242 93 G HN 0.672 nan 8.290 nan 0.000 0.520 94 G N 0.152 108.987 108.800 0.059 0.000 2.547 94 G HA2 0.636 4.597 3.960 0.002 0.000 0.291 94 G HA3 0.636 4.597 3.960 0.002 0.000 0.291 94 G C -1.043 173.887 174.900 0.051 0.000 1.471 94 G CA -0.740 44.389 45.100 0.048 0.000 0.798 94 G HN 0.485 nan 8.290 nan 0.000 0.504 95 N N -0.627 118.098 118.700 0.043 0.000 2.319 95 N HA 0.572 5.313 4.740 0.002 0.000 0.305 95 N C -1.055 174.497 175.510 0.071 0.000 1.103 95 N CA -0.451 52.626 53.050 0.046 0.000 0.815 95 N CB 2.767 41.271 38.487 0.028 0.000 1.288 95 N HN 0.262 nan 8.380 nan 0.000 0.493 96 V N 1.432 121.385 119.914 0.065 0.000 2.313 96 V HA 0.190 4.311 4.120 0.002 0.000 0.278 96 V C 1.311 177.448 176.094 0.072 0.000 1.017 96 V CA -0.460 61.887 62.300 0.077 0.000 0.823 96 V CB 0.847 32.708 31.823 0.064 0.000 1.010 96 V HN 0.884 nan 8.190 nan 0.000 0.443 97 T N 1.097 115.708 114.554 0.096 0.000 3.081 97 T HA 0.168 4.520 4.350 0.002 0.000 0.255 97 T C 0.813 175.555 174.700 0.070 0.000 1.113 97 T CA 0.173 62.315 62.100 0.071 0.000 1.082 97 T CB 0.310 69.216 68.868 0.064 0.000 0.939 97 T HN 0.380 nan 8.240 nan 0.000 0.506 98 R N 1.569 122.143 120.500 0.122 0.000 2.695 98 R HA 0.176 4.518 4.340 0.002 0.000 0.288 98 R C -1.226 175.140 176.300 0.110 0.000 1.344 98 R CA -0.261 55.914 56.100 0.124 0.000 1.005 98 R CB 1.198 31.624 30.300 0.211 0.000 1.233 98 R HN 0.221 nan 8.270 nan 0.000 0.442 99 E N 1.592 121.833 120.200 0.068 0.000 2.467 99 E HA -0.000 4.351 4.350 0.002 0.000 0.264 99 E C -0.043 176.585 176.600 0.047 0.000 1.020 99 E CA 0.249 56.678 56.400 0.050 0.000 0.945 99 E CB 0.555 30.275 29.700 0.034 0.000 0.942 99 E HN 0.582 nan 8.360 nan 0.000 0.449 100 A N 1.669 124.508 122.820 0.031 0.000 2.546 100 A HA 0.455 4.776 4.320 0.002 0.000 0.243 100 A C 0.631 178.226 177.584 0.019 0.000 1.063 100 A CA 0.866 52.914 52.037 0.019 0.000 0.757 100 A CB 0.048 19.052 19.000 0.005 0.000 0.991 100 A HN 0.568 nan 8.150 nan 0.000 0.503 101 G N 2.607 111.419 108.800 0.019 0.000 2.442 101 G HA2 0.524 4.485 3.960 0.002 0.000 0.296 101 G HA3 0.524 4.485 3.960 0.002 0.000 0.296 101 G C -3.469 171.442 174.900 0.018 0.000 1.564 101 G CA -0.794 44.316 45.100 0.017 0.000 0.828 101 G HN 0.519 nan 8.290 nan 0.000 0.571 102 P HA 0.171 nan 4.420 nan 0.000 0.266 102 P C 0.503 177.816 177.300 0.022 0.000 1.180 102 P CA -0.129 62.978 63.100 0.013 0.000 0.765 102 P CB 0.838 32.544 31.700 0.010 0.000 0.806 103 V N 3.190 123.117 119.914 0.023 0.000 2.614 103 V HA 0.076 4.198 4.120 0.002 0.000 0.291 103 V C 0.722 176.833 176.094 0.028 0.000 1.049 103 V CA -0.613 61.707 62.300 0.034 0.000 1.038 103 V CB 0.135 31.979 31.823 0.035 0.000 0.980 103 V HN 0.457 nan 8.190 nan 0.000 0.481 104 K N 5.267 125.685 120.400 0.030 0.000 2.440 104 K HA 0.200 4.522 4.320 0.002 0.000 0.275 104 K C 1.033 177.644 176.600 0.019 0.000 1.082 104 K CA 1.142 57.442 56.287 0.022 0.000 1.135 104 K CB -0.408 32.104 32.500 0.020 0.000 0.864 104 K HN 1.388 nan 8.250 nan 0.000 0.479 105 G N 2.335 111.144 108.800 0.014 0.000 2.143 105 G HA2 -0.215 3.746 3.960 0.002 0.000 0.249 105 G HA3 -0.215 3.746 3.960 0.002 0.000 0.249 105 G C 0.217 175.124 174.900 0.012 0.000 0.981 105 G CA -0.037 45.071 45.100 0.012 0.000 0.665 105 G HN 0.991 nan 8.290 nan 0.000 0.528 106 G N -2.181 106.627 108.800 0.013 0.000 3.021 106 G HA2 0.813 4.774 3.960 0.002 0.000 0.290 106 G HA3 0.813 4.774 3.960 0.002 0.000 0.290 106 G C 0.675 175.581 174.900 0.009 0.000 1.291 106 G CA 1.036 46.143 45.100 0.011 0.000 0.834 106 G HN 1.224 nan 8.290 nan 0.000 0.564 107 T N -3.945 110.612 114.554 0.006 0.000 2.980 107 T HA 0.189 4.540 4.350 0.002 0.000 0.252 107 T C 0.832 175.533 174.700 0.002 0.000 0.962 107 T CA 0.787 62.889 62.100 0.004 0.000 0.932 107 T CB -0.075 68.794 68.868 0.002 0.000 1.188 107 T HN 0.454 nan 8.240 nan 0.000 0.500 108 T N 3.654 118.209 114.554 0.001 0.000 2.871 108 T HA 0.352 4.703 4.350 0.002 0.000 0.296 108 T C 0.127 174.825 174.700 -0.004 0.000 0.998 108 T CA -0.110 61.988 62.100 -0.004 0.000 1.162 108 T CB 0.593 69.458 68.868 -0.005 0.000 0.947 108 T HN 0.214 nan 8.240 nan 0.000 0.536 109 V N 6.150 126.057 119.914 -0.011 0.000 2.555 109 V HA 0.431 4.553 4.120 0.002 0.000 0.286 109 V C 0.450 176.530 176.094 -0.024 0.000 1.044 109 V CA -0.215 62.078 62.300 -0.011 0.000 1.026 109 V CB -0.040 31.775 31.823 -0.014 0.000 0.981 109 V HN 0.798 nan 8.190 nan 0.000 0.480 110 I N 2.295 122.855 120.570 -0.017 0.000 3.095 110 I HA 1.057 5.228 4.170 0.002 0.000 0.310 110 I C -0.495 175.606 176.117 -0.027 0.000 1.196 110 I CA -0.788 60.484 61.300 -0.048 0.000 0.985 110 I CB 2.388 40.359 38.000 -0.050 0.000 1.250 110 I HN 0.661 nan 8.210 nan 0.000 0.446 111 A N 2.427 125.191 122.820 -0.092 0.000 2.602 111 A HA 0.882 5.203 4.320 0.002 0.000 0.290 111 A C -1.991 175.505 177.584 -0.147 0.000 1.114 111 A CA -0.494 51.530 52.037 -0.021 0.000 0.683 111 A CB 1.390 20.384 19.000 -0.009 0.000 1.281 111 A HN 0.645 nan 8.150 nan 0.000 0.416 112 F N -0.130 119.810 119.950 -0.016 0.000 2.556 112 F HA 0.629 5.157 4.527 0.001 0.000 0.314 112 F C 0.246 176.055 175.800 0.016 0.000 1.106 112 F CA -0.223 57.765 58.000 -0.020 0.000 0.911 112 F CB 2.607 41.582 39.000 -0.042 0.000 1.190 112 F HN 0.721 nan 8.300 nan 0.000 0.448 113 V N -0.661 119.372 119.914 0.198 0.000 3.182 113 V HA 0.705 4.826 4.120 0.002 0.000 0.308 113 V C -1.246 174.954 176.094 0.177 0.000 1.240 113 V CA -0.875 61.526 62.300 0.169 0.000 1.063 113 V CB 2.169 34.086 31.823 0.157 0.000 1.076 113 V HN 0.713 nan 8.190 nan 0.000 0.446 114 E N 1.267 121.543 120.200 0.126 0.000 2.222 114 E HA 0.452 4.803 4.350 0.002 0.000 0.267 114 E C -1.431 175.121 176.600 -0.079 0.000 0.884 114 E CA -0.696 55.748 56.400 0.072 0.000 0.764 114 E CB 2.057 31.779 29.700 0.037 0.000 1.169 114 E HN 0.995 nan 8.360 nan 0.000 0.413 115 D N 2.256 122.565 120.400 -0.152 0.000 2.447 115 D HA 0.106 4.747 4.640 0.002 0.000 0.265 115 D C -1.802 174.178 176.300 -0.534 0.000 1.250 115 D CA -1.711 51.882 54.000 -0.679 0.000 1.046 115 D CB 0.059 40.619 40.800 -0.399 0.000 1.095 115 D HN 0.055 nan 8.370 nan 0.000 0.555 116 P HA -0.042 nan 4.420 nan 0.000 0.225 116 P C 0.159 177.385 177.300 -0.122 0.000 1.148 116 P CA 1.096 64.019 63.100 -0.296 0.000 0.779 116 P CB 0.138 31.707 31.700 -0.217 0.000 0.780 117 D N -1.982 118.380 120.400 -0.064 0.000 2.363 117 D HA 0.153 4.794 4.640 0.002 0.000 0.214 117 D C 1.293 177.492 176.300 -0.168 0.000 1.093 117 D CA 0.564 54.528 54.000 -0.060 0.000 0.837 117 D CB 0.319 41.128 40.800 0.015 0.000 0.948 117 D HN 0.135 nan 8.370 nan 0.000 0.507 118 G N 1.138 109.875 108.800 -0.106 0.000 2.157 118 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 118 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 118 G C 0.067 174.960 174.900 -0.012 0.000 0.979 118 G CA -0.344 44.709 45.100 -0.078 0.000 0.650 118 G HN 0.342 nan 8.290 nan 0.000 0.529 119 Y N 0.877 121.234 120.300 0.096 0.000 2.497 119 Y HA 0.348 4.899 4.550 0.002 0.000 0.334 119 Y C 1.160 177.178 175.900 0.197 0.000 1.199 119 Y CA 0.423 58.642 58.100 0.197 0.000 1.425 119 Y CB 0.663 39.273 38.460 0.249 0.000 1.291 119 Y HN 0.126 nan 8.280 nan 0.000 0.562 120 K N 4.203 124.854 120.400 0.420 0.000 2.249 120 K HA 0.450 4.772 4.320 0.002 0.000 0.280 120 K C -1.301 175.508 176.600 0.349 0.000 1.033 120 K CA -0.148 56.340 56.287 0.335 0.000 0.946 120 K CB 0.327 33.007 32.500 0.300 0.000 1.005 120 K HN 0.638 nan 8.250 nan 0.000 0.469 121 I N 3.469 124.199 120.570 0.267 0.000 2.499 121 I HA 0.158 4.330 4.170 0.002 0.000 0.288 121 I C -0.524 175.523 176.117 -0.117 0.000 1.048 121 I CA -0.694 60.702 61.300 0.159 0.000 1.062 121 I CB 1.979 40.107 38.000 0.214 0.000 1.238 121 I HN 0.666 nan 8.210 nan 0.000 0.426 122 E N 7.666 127.651 120.200 -0.358 0.000 2.146 122 E HA 0.488 4.839 4.350 0.002 0.000 0.282 122 E C -1.547 174.798 176.600 -0.426 0.000 0.989 122 E CA -0.612 55.258 56.400 -0.884 0.000 0.799 122 E CB 1.131 30.121 29.700 -1.184 0.000 1.088 122 E HN 0.518 nan 8.360 nan 0.000 0.397 123 L N 6.220 127.208 121.223 -0.391 0.000 2.287 123 L HA 0.497 4.838 4.340 0.002 0.000 0.287 123 L C -0.244 176.519 176.870 -0.178 0.000 1.022 123 L CA -0.639 54.086 54.840 -0.191 0.000 0.814 123 L CB 1.154 43.145 42.059 -0.113 0.000 1.217 123 L HN 0.498 nan 8.230 nan 0.000 0.420 124 I N 2.733 123.229 120.570 -0.123 0.000 2.382 124 I HA 0.235 4.406 4.170 0.002 0.000 0.286 124 I C -0.005 176.070 176.117 -0.070 0.000 1.002 124 I CA -0.390 60.853 61.300 -0.094 0.000 1.135 124 I CB 2.085 40.037 38.000 -0.079 0.000 1.288 124 I HN 0.668 nan 8.210 nan 0.000 0.448 125 E N 6.675 126.840 120.200 -0.058 0.000 1.893 125 E HA 0.154 4.505 4.350 0.002 0.000 0.269 125 E C -0.087 176.488 176.600 -0.041 0.000 1.129 125 E CA -0.245 56.125 56.400 -0.050 0.000 0.904 125 E CB 0.558 30.233 29.700 -0.040 0.000 1.077 125 E HN 0.519 nan 8.360 nan 0.000 0.407 135 N N 0.000 118.699 118.700 -0.002 0.000 1.763 135 N HA 0.000 4.741 4.740 0.002 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 135 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667