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 1mcv_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.110 176.094 0.026 0.000 1.182 16 V CA 0.000 62.310 62.300 0.018 0.000 1.235 16 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 17 V N 3.467 123.401 119.914 0.033 0.000 2.465 17 V HA 0.725 4.841 4.120 -0.007 0.000 0.279 17 V C 1.330 177.447 176.094 0.038 0.000 1.045 17 V CA 0.941 63.262 62.300 0.034 0.000 0.938 17 V CB 1.127 32.970 31.823 0.033 0.000 0.986 17 V HN 1.594 nan 8.190 nan 0.000 0.467 18 G N 3.442 112.265 108.800 0.039 0.000 2.143 18 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.248 18 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.248 18 G C 0.493 175.428 174.900 0.058 0.000 0.991 18 G CA 0.258 45.385 45.100 0.045 0.000 0.689 18 G HN 1.290 nan 8.290 nan 0.000 0.522 19 G N -1.833 107.001 108.800 0.056 0.000 2.641 19 G HA2 0.782 4.738 3.960 -0.007 0.000 0.239 19 G HA3 0.782 4.738 3.960 -0.007 0.000 0.239 19 G C -0.133 174.810 174.900 0.070 0.000 1.402 19 G CA 0.575 45.719 45.100 0.074 0.000 1.046 19 G HN 1.043 nan 8.290 nan 0.000 0.565 20 T N -1.398 113.202 114.554 0.077 0.000 2.853 20 T HA 0.367 4.713 4.350 -0.007 0.000 0.311 20 T C -1.145 173.593 174.700 0.063 0.000 1.307 20 T CA -0.525 61.617 62.100 0.070 0.000 1.019 20 T CB 1.696 70.615 68.868 0.085 0.000 1.264 20 T HN 0.552 nan 8.240 nan 0.000 0.497 21 E N 1.726 121.963 120.200 0.061 0.000 2.417 21 E HA 0.459 4.805 4.350 -0.007 0.000 0.261 21 E C 0.052 176.719 176.600 0.113 0.000 1.000 21 E CA -0.417 56.027 56.400 0.073 0.000 0.919 21 E CB 0.552 30.309 29.700 0.095 0.000 0.955 21 E HN 0.704 nan 8.360 nan 0.000 0.455 22 A N 4.847 127.755 122.820 0.147 0.000 2.351 22 A HA 0.117 4.432 4.320 -0.007 0.000 0.257 22 A C -0.075 177.609 177.584 0.166 0.000 1.087 22 A CA -0.602 51.548 52.037 0.189 0.000 0.798 22 A CB 0.603 19.782 19.000 0.299 0.000 1.033 22 A HN 0.692 nan 8.150 nan 0.000 0.488 23 Q N 1.025 120.837 119.800 0.020 0.000 2.364 23 Q HA 0.094 4.430 4.340 -0.007 0.000 0.267 23 Q C 0.340 176.256 176.000 -0.139 0.000 0.999 23 Q CA 0.176 55.934 55.803 -0.075 0.000 0.886 23 Q CB 0.454 29.114 28.738 -0.130 0.000 1.243 23 Q HN 0.767 nan 8.270 nan 0.000 0.415 24 R N 2.435 122.724 120.500 -0.351 0.000 2.538 24 R HA -0.019 4.316 4.340 -0.007 0.000 0.282 24 R C -0.137 176.063 176.300 -0.165 0.000 1.009 24 R CA -0.066 55.716 56.100 -0.529 0.000 1.063 24 R CB 0.064 29.920 30.300 -0.740 0.000 0.945 24 R HN 0.581 nan 8.270 nan 0.000 0.414 25 N N 0.515 119.209 118.700 -0.011 0.000 2.753 25 N HA -0.219 4.517 4.740 -0.007 0.000 0.251 25 N C 0.473 175.957 175.510 -0.044 0.000 1.097 25 N CA 1.547 54.638 53.050 0.068 0.000 0.786 25 N CB -1.243 37.344 38.487 0.167 0.000 1.137 25 N HN 0.864 nan 8.380 nan 0.000 0.566 26 S N -2.093 113.503 115.700 -0.174 0.000 2.522 26 S HA -0.000 4.465 4.470 -0.007 0.000 0.227 26 S C 0.386 174.530 174.600 -0.760 0.000 0.986 26 S CA 0.074 57.983 58.200 -0.484 0.000 0.929 26 S CB -0.238 62.582 63.200 -0.633 0.000 0.769 26 S HN 0.445 nan 8.310 nan 0.000 0.529 27 W N 2.363 123.592 121.300 -0.119 0.000 2.148 27 W HA 0.437 5.093 4.660 -0.007 0.000 0.288 27 W C -2.157 174.352 176.519 -0.017 0.000 0.920 27 W CA -2.094 55.156 57.345 -0.158 0.000 1.904 27 W CB 1.014 30.349 29.460 -0.208 0.000 2.083 27 W HN 0.067 nan 8.180 nan 0.000 0.398 28 P HA -0.204 nan 4.420 nan 0.000 0.226 28 P C 1.287 178.685 177.300 0.162 0.000 1.146 28 P CA 1.720 64.899 63.100 0.132 0.000 0.773 28 P CB 0.242 31.977 31.700 0.058 0.000 0.772 29 S N -2.334 113.488 115.700 0.204 0.000 2.517 29 S HA 0.045 4.510 4.470 -0.007 0.000 0.214 29 S C 1.046 175.780 174.600 0.223 0.000 0.991 29 S CA -0.395 57.924 58.200 0.198 0.000 0.906 29 S CB -0.609 62.715 63.200 0.206 0.000 0.789 29 S HN 0.058 nan 8.310 nan 0.000 0.513 30 Q N 2.014 121.977 119.800 0.271 0.000 2.313 30 Q HA 0.490 4.826 4.340 -0.007 0.000 0.266 30 Q C -0.402 175.779 176.000 0.302 0.000 0.989 30 Q CA -0.248 55.715 55.803 0.266 0.000 0.890 30 Q CB 0.321 29.200 28.738 0.235 0.000 1.200 30 Q HN 0.616 nan 8.270 nan 0.000 0.396 31 I N -0.175 120.575 120.570 0.299 0.000 3.002 31 I HA 0.691 4.856 4.170 -0.007 0.000 0.310 31 I C -0.792 175.543 176.117 0.364 0.000 1.087 31 I CA -0.864 60.601 61.300 0.275 0.000 1.017 31 I CB 2.360 40.445 38.000 0.141 0.000 1.226 31 I HN 0.454 nan 8.210 nan 0.000 0.443 32 S N 3.204 119.011 115.700 0.179 0.000 2.456 32 S HA 0.677 5.143 4.470 -0.007 0.000 0.316 32 S C -0.940 173.678 174.600 0.029 0.000 1.089 32 S CA -0.553 57.722 58.200 0.125 0.000 1.101 32 S CB 0.553 63.597 63.200 -0.260 0.000 0.995 32 S HN 0.738 nan 8.310 nan 0.000 0.468 33 L N 6.014 127.231 121.223 -0.010 0.000 2.264 33 L HA 0.547 4.883 4.340 -0.007 0.000 0.289 33 L C -0.519 176.315 176.870 -0.060 0.000 1.044 33 L CA 0.465 55.283 54.840 -0.038 0.000 0.807 33 L CB 0.949 42.988 42.059 -0.034 0.000 1.192 33 L HN 0.751 nan 8.230 nan 0.000 0.425 34 Q N 3.921 123.743 119.800 0.037 0.000 2.413 34 Q HA 0.378 4.714 4.340 -0.007 0.000 0.276 34 Q C -1.067 175.151 176.000 0.364 0.000 1.099 34 Q CA -0.650 55.236 55.803 0.139 0.000 0.814 34 Q CB 2.049 30.855 28.738 0.113 0.000 1.379 34 Q HN 0.712 nan 8.270 nan 0.000 0.436 35 Y N -0.834 119.626 120.300 0.268 0.000 2.901 35 Y HA 0.217 4.762 4.550 -0.008 0.000 0.160 35 Y C 1.909 177.881 175.900 0.120 0.000 0.910 35 Y CA 0.226 58.472 58.100 0.243 0.000 1.697 35 Y CB -0.954 37.557 38.460 0.085 0.000 1.198 35 Y HN 0.584 nan 8.280 nan 0.000 0.416 36 S N 0.285 115.894 115.700 -0.153 0.000 2.574 36 S HA -0.093 4.373 4.470 -0.007 0.000 0.261 36 S C 0.782 175.281 174.600 -0.170 0.000 0.973 36 S CA 0.815 58.928 58.200 -0.146 0.000 0.964 36 S CB -0.923 62.225 63.200 -0.086 0.000 0.744 36 S HN 0.605 nan 8.310 nan 0.000 0.536 37 S N -0.912 114.651 115.700 -0.229 0.000 3.081 37 S HA 0.781 5.246 4.470 -0.007 0.000 0.316 37 S C -1.960 172.393 174.600 -0.412 0.000 1.089 37 S CA -1.061 57.029 58.200 -0.183 0.000 0.897 37 S CB 0.526 63.690 63.200 -0.060 0.000 1.358 37 S HN 0.526 nan 8.310 nan 0.000 0.678 38 W N 0.488 121.702 121.300 -0.144 0.000 2.936 38 W HA 0.772 5.430 4.660 -0.003 0.000 0.338 38 W C -0.647 175.719 176.519 -0.254 0.000 1.121 38 W CA -0.543 56.686 57.345 -0.192 0.000 1.209 38 W CB 1.817 31.202 29.460 -0.124 0.000 1.420 38 W HN 0.734 nan 8.180 nan 0.000 0.516 39 A N 1.478 124.161 122.820 -0.228 0.000 2.330 39 A HA 0.495 4.811 4.320 -0.007 0.000 0.313 39 A C -1.388 176.101 177.584 -0.158 0.000 1.124 39 A CA -0.789 51.063 52.037 -0.308 0.000 0.774 39 A CB 0.454 19.073 19.000 -0.635 0.000 1.198 39 A HN 0.769 nan 8.150 nan 0.000 0.465 40 H N 1.369 120.398 119.070 -0.068 0.000 2.886 40 H HA 0.361 4.912 4.556 -0.008 0.000 0.329 40 H C 0.947 176.358 175.328 0.138 0.000 1.044 40 H CA 1.713 57.765 56.048 0.007 0.000 1.456 40 H CB 1.130 30.856 29.762 -0.060 0.000 1.464 40 H HN 0.591 nan 8.280 nan 0.000 0.573 41 T N 2.789 117.153 114.554 -0.317 0.000 3.010 41 T HA 0.241 4.587 4.350 -0.007 0.000 0.252 41 T C -0.298 174.260 174.700 -0.237 0.000 0.963 41 T CA 0.501 62.567 62.100 -0.057 0.000 0.952 41 T CB 0.155 69.126 68.868 0.172 0.000 1.182 41 T HN 0.605 nan 8.240 nan 0.000 0.495 42 c N 0.171 118.478 118.600 -0.488 0.000 3.291 42 c HA 0.847 5.412 4.570 -0.007 0.000 0.316 42 c C 0.815 174.860 174.090 -0.074 0.000 1.391 42 c CA -0.901 55.307 56.329 -0.202 0.000 1.394 42 c CB 1.268 43.708 42.510 -0.117 0.000 1.744 42 c HN 0.580 nan 8.230 nan 0.000 0.461 43 G N -0.445 108.438 108.800 0.139 0.000 2.613 43 G HA2 0.812 4.768 3.960 -0.007 0.000 0.303 43 G HA3 0.812 4.768 3.960 -0.007 0.000 0.303 43 G C -0.373 174.606 174.900 0.131 0.000 1.312 43 G CA 0.125 45.380 45.100 0.259 0.000 1.036 43 G HN 1.435 nan 8.290 nan 0.000 0.513 44 G N -2.357 106.533 108.800 0.149 0.000 2.506 44 G HA2 0.518 4.474 3.960 -0.007 0.000 0.292 44 G HA3 0.518 4.474 3.960 -0.007 0.000 0.292 44 G C -1.420 173.552 174.900 0.119 0.000 1.425 44 G CA -0.388 44.773 45.100 0.100 0.000 0.788 44 G HN 0.687 nan 8.290 nan 0.000 0.490 45 T N 0.794 115.410 114.554 0.104 0.000 2.840 45 T HA 0.454 4.800 4.350 -0.007 0.000 0.287 45 T C -0.500 174.274 174.700 0.124 0.000 0.991 45 T CA -0.357 61.815 62.100 0.120 0.000 0.964 45 T CB 1.561 70.488 68.868 0.098 0.000 0.954 45 T HN 0.594 nan 8.240 nan 0.000 0.438 46 L N 5.785 127.086 121.223 0.131 0.000 2.418 46 L HA 0.393 4.728 4.340 -0.007 0.000 0.274 46 L C 0.914 177.858 176.870 0.123 0.000 1.135 46 L CA 0.304 55.217 54.840 0.123 0.000 0.870 46 L CB -0.084 42.041 42.059 0.109 0.000 1.154 46 L HN 0.778 nan 8.230 nan 0.000 0.462 47 I N 0.792 121.443 120.570 0.135 0.000 4.187 47 I HA 0.406 4.572 4.170 -0.007 0.000 0.326 47 I C 0.405 176.591 176.117 0.115 0.000 1.302 47 I CA -0.181 61.187 61.300 0.113 0.000 1.196 47 I CB 0.023 38.078 38.000 0.091 0.000 1.095 47 I HN 0.411 nan 8.210 nan 0.000 0.411 48 R N 0.852 121.451 120.500 0.165 0.000 2.764 48 R HA 0.345 4.681 4.340 -0.007 0.000 0.270 48 R C 0.069 176.456 176.300 0.145 0.000 1.014 48 R CA -0.693 55.510 56.100 0.172 0.000 0.904 48 R CB 1.104 31.578 30.300 0.289 0.000 1.236 48 R HN -0.116 nan 8.270 nan 0.000 0.466 49 Q N 0.709 120.573 119.800 0.106 0.000 2.234 49 Q HA -0.139 4.197 4.340 -0.007 0.000 0.206 49 Q C 0.763 176.780 176.000 0.028 0.000 0.980 49 Q CA 2.038 57.877 55.803 0.059 0.000 0.869 49 Q CB -0.178 28.584 28.738 0.041 0.000 0.912 49 Q HN 0.682 nan 8.270 nan 0.000 0.436 50 N N -3.060 115.659 118.700 0.031 0.000 2.299 50 N HA 0.190 4.925 4.740 -0.007 0.000 0.246 50 N C -1.121 174.212 175.510 -0.294 0.000 1.254 50 N CA -0.408 52.563 53.050 -0.131 0.000 0.879 50 N CB 0.461 38.826 38.487 -0.204 0.000 1.214 50 N HN -0.013 nan 8.380 nan 0.000 0.510 51 W N 0.991 122.289 121.300 -0.003 0.000 2.998 51 W HA 0.589 5.240 4.660 -0.014 0.000 0.335 51 W C -1.035 175.489 176.519 0.010 0.000 1.110 51 W CA -0.731 56.612 57.345 -0.004 0.000 1.230 51 W CB 1.943 31.393 29.460 -0.016 0.000 1.405 51 W HN -0.297 nan 8.180 nan 0.000 0.493 52 V N 4.564 124.646 119.914 0.280 0.000 2.604 52 V HA 0.461 4.576 4.120 -0.007 0.000 0.305 52 V C -0.276 175.934 176.094 0.192 0.000 1.043 52 V CA -1.160 61.250 62.300 0.183 0.000 0.888 52 V CB 1.893 33.779 31.823 0.105 0.000 0.995 52 V HN 0.605 nan 8.190 nan 0.000 0.429 53 M N 4.134 123.822 119.600 0.147 0.000 2.238 53 M HA 0.654 5.130 4.480 -0.007 0.000 0.350 53 M C -0.427 175.919 176.300 0.076 0.000 1.138 53 M CA 0.419 55.794 55.300 0.126 0.000 1.040 53 M CB 1.480 34.148 32.600 0.113 0.000 1.639 53 M HN 0.834 nan 8.290 nan 0.000 0.451 54 T N 2.679 117.258 114.554 0.041 0.000 2.647 54 T HA 0.797 5.142 4.350 -0.007 0.000 0.295 54 T C -1.469 173.162 174.700 -0.113 0.000 1.126 54 T CA -0.417 61.666 62.100 -0.029 0.000 1.040 54 T CB 1.405 70.249 68.868 -0.040 0.000 1.472 54 T HN 0.831 nan 8.240 nan 0.000 0.500 55 A N 0.538 123.225 122.820 -0.221 0.000 2.316 55 A HA 0.715 5.031 4.320 -0.007 0.000 0.284 55 A C 1.531 178.819 177.584 -0.493 0.000 1.115 55 A CA 0.291 52.108 52.037 -0.367 0.000 0.812 55 A CB 0.173 18.889 19.000 -0.475 0.000 1.064 55 A HN 1.191 nan 8.150 nan 0.000 0.489 56 A N 1.196 123.623 122.820 -0.655 0.000 1.902 56 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 56 A C 1.830 178.964 177.584 -0.750 0.000 1.181 56 A CA 1.874 53.419 52.037 -0.819 0.000 0.623 56 A CB -1.099 17.033 19.000 -1.445 0.000 0.818 56 A HN 1.109 nan 8.150 nan 0.000 0.443 57 H N -1.565 117.031 119.070 -0.790 0.000 2.518 57 H HA -0.096 4.456 4.556 -0.006 0.000 0.289 57 H C 1.828 177.096 175.328 -0.101 0.000 1.051 57 H CA 1.416 57.324 56.048 -0.233 0.000 1.280 57 H CB -0.937 28.815 29.762 -0.018 0.000 1.380 57 H HN 0.416 nan 8.280 nan 0.000 0.566 58 c N 1.554 119.821 118.600 -0.554 0.000 2.437 58 c HA -0.011 4.555 4.570 -0.007 0.000 0.283 58 c C 2.346 176.354 174.090 -0.137 0.000 1.424 58 c CA 0.894 57.032 56.329 -0.319 0.000 1.782 58 c CB -0.775 41.538 42.510 -0.329 0.000 1.833 58 c HN 0.693 nan 8.230 nan 0.000 0.532 59 V N -3.751 116.094 119.914 -0.115 0.000 3.070 59 V HA 0.285 4.401 4.120 -0.007 0.000 0.345 59 V C 0.929 177.037 176.094 0.024 0.000 1.403 59 V CA 0.342 62.621 62.300 -0.035 0.000 1.155 59 V CB -0.473 31.337 31.823 -0.021 0.000 1.140 59 V HN 0.147 nan 8.190 nan 0.000 0.505 60 D N 2.041 122.479 120.400 0.064 0.000 2.144 60 D HA -0.045 4.591 4.640 -0.007 0.000 0.199 60 D C 1.106 177.456 176.300 0.083 0.000 0.984 60 D CA 1.060 55.149 54.000 0.149 0.000 0.834 60 D CB 0.110 41.052 40.800 0.238 0.000 0.955 60 D HN 0.526 nan 8.370 nan 0.000 0.465 61 R N 1.333 121.852 120.500 0.032 0.000 2.267 61 R HA 0.184 4.520 4.340 -0.007 0.000 0.319 61 R C 0.239 176.536 176.300 -0.005 0.000 1.067 61 R CA -0.142 55.954 56.100 -0.007 0.000 0.936 61 R CB 0.798 31.055 30.300 -0.071 0.000 1.006 61 R HN 0.004 nan 8.270 nan 0.000 0.452 62 E N 4.767 124.974 120.200 0.011 0.000 1.972 62 E HA 0.055 4.400 4.350 -0.007 0.000 0.292 62 E C -0.477 176.133 176.600 0.016 0.000 1.193 62 E CA -0.106 56.307 56.400 0.022 0.000 1.228 62 E CB -0.014 29.704 29.700 0.030 0.000 1.167 62 E HN 0.396 nan 8.360 nan 0.000 0.479 63 L N 0.730 121.962 121.223 0.015 0.000 2.492 63 L HA 0.474 4.810 4.340 -0.007 0.000 0.263 63 L C 0.751 177.670 176.870 0.083 0.000 1.062 63 L CA -1.083 53.778 54.840 0.035 0.000 0.817 63 L CB 1.291 43.358 42.059 0.013 0.000 1.441 63 L HN 0.139 nan 8.230 nan 0.000 0.493 64 T N 0.113 114.736 114.554 0.114 0.000 2.927 64 T HA 0.693 5.038 4.350 -0.007 0.000 0.281 64 T C -0.547 174.341 174.700 0.313 0.000 0.998 64 T CA -0.551 61.644 62.100 0.159 0.000 1.019 64 T CB 1.356 70.277 68.868 0.090 0.000 1.061 64 T HN 0.708 nan 8.240 nan 0.000 0.518 65 R N -1.188 119.340 120.500 0.047 0.000 3.062 65 R HA 0.543 4.879 4.340 -0.007 0.000 0.279 65 R C -2.558 173.645 176.300 -0.161 0.000 1.003 65 R CA -0.889 55.073 56.100 -0.231 0.000 0.872 65 R CB 0.315 30.104 30.300 -0.851 0.000 1.280 65 R HN 0.399 nan 8.270 nan 0.000 0.516 66 V N 1.788 121.610 119.914 -0.153 0.000 2.628 66 V HA 0.588 4.704 4.120 -0.007 0.000 0.306 66 V C -0.674 175.328 176.094 -0.153 0.000 1.045 66 V CA -0.758 61.478 62.300 -0.107 0.000 0.905 66 V CB 2.055 33.843 31.823 -0.059 0.000 0.997 66 V HN 0.545 nan 8.190 nan 0.000 0.436 67 V N 5.363 125.183 119.914 -0.157 0.000 2.378 67 V HA 0.484 4.599 4.120 -0.007 0.000 0.288 67 V C -0.102 175.892 176.094 -0.167 0.000 1.016 67 V CA -0.596 61.538 62.300 -0.277 0.000 0.840 67 V CB 1.674 33.304 31.823 -0.322 0.000 0.994 67 V HN 0.722 nan 8.190 nan 0.000 0.431 68 V N 1.770 121.582 119.914 -0.170 0.000 2.834 68 V HA 0.967 5.082 4.120 -0.007 0.000 0.313 68 V C 1.119 177.187 176.094 -0.043 0.000 1.060 68 V CA 0.138 62.414 62.300 -0.041 0.000 0.989 68 V CB 1.022 32.837 31.823 -0.014 0.000 1.041 68 V HN 1.419 nan 8.190 nan 0.000 0.459 69 G N 1.103 109.947 108.800 0.073 0.000 2.168 69 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.257 69 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.257 69 G C 0.057 175.000 174.900 0.072 0.000 0.997 69 G CA 0.711 45.870 45.100 0.097 0.000 0.708 69 G HN 1.348 nan 8.290 nan 0.000 0.520 70 E N -0.972 119.302 120.200 0.124 0.000 2.349 70 E HA 0.625 4.971 4.350 -0.007 0.000 0.265 70 E C 0.857 177.735 176.600 0.463 0.000 1.064 70 E CA -0.285 56.206 56.400 0.152 0.000 0.886 70 E CB 0.707 30.372 29.700 -0.059 0.000 1.036 70 E HN 0.429 nan 8.360 nan 0.000 0.413 71 H N 1.934 121.184 119.070 0.300 0.000 1.855 71 H HA 0.312 4.864 4.556 -0.007 0.000 0.178 71 H C -0.649 174.945 175.328 0.443 0.000 0.923 71 H CA -0.002 56.274 56.048 0.380 0.000 0.993 71 H CB 0.394 30.258 29.762 0.171 0.000 1.078 71 H HN 0.401 nan 8.280 nan 0.000 0.349 72 N N 1.531 120.340 118.700 0.181 0.000 2.446 72 N HA 0.111 4.847 4.740 -0.007 0.000 0.265 72 N C 0.609 176.105 175.510 -0.025 0.000 0.975 72 N CA -0.077 53.017 53.050 0.073 0.000 0.928 72 N CB 1.179 39.722 38.487 0.095 0.000 1.160 72 N HN 0.413 nan 8.380 nan 0.000 0.495 73 L N 2.977 124.105 121.223 -0.158 0.000 2.265 73 L HA -0.122 4.214 4.340 -0.007 0.000 0.215 73 L C 0.407 177.217 176.870 -0.101 0.000 1.117 73 L CA 1.187 55.872 54.840 -0.258 0.000 0.782 73 L CB -0.136 41.692 42.059 -0.386 0.000 0.914 73 L HN 0.527 nan 8.230 nan 0.000 0.441 74 N N -1.504 117.170 118.700 -0.044 0.000 2.235 74 N HA 0.150 4.886 4.740 -0.007 0.000 0.231 74 N C -0.496 175.018 175.510 0.006 0.000 1.177 74 N CA -0.092 52.950 53.050 -0.014 0.000 0.874 74 N CB 0.748 39.230 38.487 -0.008 0.000 1.097 74 N HN 0.253 nan 8.380 nan 0.000 0.518 75 Q N 0.170 119.980 119.800 0.017 0.000 2.389 75 Q HA 0.297 4.632 4.340 -0.007 0.000 0.277 75 Q C -1.377 174.647 176.000 0.039 0.000 1.082 75 Q CA -0.968 54.853 55.803 0.030 0.000 0.810 75 Q CB 1.870 30.633 28.738 0.041 0.000 1.374 75 Q HN 0.051 nan 8.270 nan 0.000 0.422 76 N N 1.464 120.185 118.700 0.034 0.000 2.420 76 N HA 0.008 4.744 4.740 -0.007 0.000 0.262 76 N C -0.435 175.089 175.510 0.023 0.000 1.144 76 N CA 0.531 53.603 53.050 0.037 0.000 0.952 76 N CB 0.644 39.148 38.487 0.028 0.000 1.081 76 N HN 0.519 nan 8.380 nan 0.000 0.480 77 D N 2.709 123.118 120.400 0.015 0.000 2.360 77 D HA 0.120 4.755 4.640 -0.007 0.000 0.210 77 D C 0.908 177.157 176.300 -0.086 0.000 1.047 77 D CA 0.555 54.545 54.000 -0.016 0.000 0.854 77 D CB 0.149 40.953 40.800 0.008 0.000 0.936 77 D HN 0.807 nan 8.370 nan 0.000 0.514 78 G N 1.744 110.501 108.800 -0.072 0.000 2.155 78 G HA2 -0.318 3.637 3.960 -0.007 0.000 0.257 78 G HA3 -0.318 3.637 3.960 -0.007 0.000 0.257 78 G C 1.046 175.818 174.900 -0.213 0.000 0.983 78 G CA 1.259 46.299 45.100 -0.100 0.000 0.676 78 G HN 0.429 nan 8.290 nan 0.000 0.528 79 T N -2.816 111.570 114.554 -0.281 0.000 3.058 79 T HA 0.480 4.826 4.350 -0.007 0.000 0.278 79 T C 0.420 174.992 174.700 -0.213 0.000 0.974 79 T CA 0.586 62.401 62.100 -0.474 0.000 0.893 79 T CB 0.843 69.192 68.868 -0.864 0.000 1.138 79 T HN 0.371 nan 8.240 nan 0.000 0.529 80 E N 1.688 121.786 120.200 -0.171 0.000 2.349 80 E HA 0.591 4.936 4.350 -0.007 0.000 0.262 80 E C -0.341 176.085 176.600 -0.290 0.000 1.088 80 E CA -0.334 55.901 56.400 -0.274 0.000 0.899 80 E CB 0.665 30.106 29.700 -0.432 0.000 1.044 80 E HN 0.377 nan 8.360 nan 0.000 0.420 81 Q N 1.087 120.625 119.800 -0.436 0.000 2.305 81 Q HA 0.355 4.690 4.340 -0.007 0.000 0.271 81 Q C -1.493 174.215 176.000 -0.486 0.000 1.046 81 Q CA -0.675 54.958 55.803 -0.284 0.000 0.798 81 Q CB 1.599 30.268 28.738 -0.115 0.000 1.286 81 Q HN 0.497 nan 8.270 nan 0.000 0.435 82 Y N 0.627 120.863 120.300 -0.106 0.000 2.335 82 Y HA 0.612 5.159 4.550 -0.004 0.000 0.338 82 Y C -0.291 175.511 175.900 -0.164 0.000 0.977 82 Y CA -0.899 57.096 58.100 -0.176 0.000 1.114 82 Y CB 1.730 40.049 38.460 -0.235 0.000 1.182 82 Y HN 0.326 nan 8.280 nan 0.000 0.463 83 V N 2.898 122.768 119.914 -0.072 0.000 2.760 83 V HA 0.828 4.944 4.120 -0.007 0.000 0.309 83 V C -0.001 176.024 176.094 -0.115 0.000 1.077 83 V CA -0.582 61.671 62.300 -0.079 0.000 0.910 83 V CB 1.808 33.588 31.823 -0.072 0.000 1.008 83 V HN 0.908 nan 8.190 nan 0.000 0.424 84 G N 4.128 112.873 108.800 -0.091 0.000 2.569 84 G HA2 0.468 4.424 3.960 -0.007 0.000 0.249 84 G HA3 0.468 4.424 3.960 -0.007 0.000 0.249 84 G C -0.531 174.335 174.900 -0.057 0.000 1.216 84 G CA -0.343 44.715 45.100 -0.070 0.000 0.845 84 G HN 0.872 nan 8.290 nan 0.000 0.568 85 V N 1.615 121.514 119.914 -0.025 0.000 2.385 85 V HA 0.126 4.242 4.120 -0.007 0.000 0.269 85 V C 1.147 177.224 176.094 -0.027 0.000 1.043 85 V CA -0.063 62.217 62.300 -0.034 0.000 0.906 85 V CB 0.953 32.778 31.823 0.004 0.000 0.995 85 V HN 1.022 nan 8.190 nan 0.000 0.467 86 Q N 4.777 124.533 119.800 -0.075 0.000 2.084 86 Q HA 0.104 4.440 4.340 -0.007 0.000 0.194 86 Q C 0.295 176.261 176.000 -0.055 0.000 0.969 86 Q CA 0.733 56.497 55.803 -0.064 0.000 0.829 86 Q CB 0.431 29.110 28.738 -0.099 0.000 0.904 86 Q HN 0.542 nan 8.270 nan 0.000 0.464 87 K N 0.504 120.846 120.400 -0.097 0.000 2.328 87 K HA 0.513 4.828 4.320 -0.007 0.000 0.246 87 K C -0.945 175.650 176.600 -0.010 0.000 0.955 87 K CA -0.586 55.672 56.287 -0.049 0.000 0.817 87 K CB 2.173 34.636 32.500 -0.062 0.000 1.208 87 K HN 0.193 nan 8.250 nan 0.000 0.432 88 I N 1.210 121.815 120.570 0.057 0.000 2.499 88 I HA 0.279 4.444 4.170 -0.007 0.000 0.288 88 I C -0.888 175.321 176.117 0.153 0.000 1.048 88 I CA -1.195 60.169 61.300 0.106 0.000 1.062 88 I CB 2.305 40.354 38.000 0.081 0.000 1.238 88 I HN 0.052 nan 8.210 nan 0.000 0.426 89 V N 6.902 126.946 119.914 0.217 0.000 2.376 89 V HA 0.365 4.480 4.120 -0.007 0.000 0.287 89 V C -0.020 176.264 176.094 0.316 0.000 1.015 89 V CA -0.661 61.778 62.300 0.232 0.000 0.834 89 V CB 1.747 33.682 31.823 0.188 0.000 1.001 89 V HN 0.393 nan 8.190 nan 0.000 0.428 90 V N 3.744 123.823 119.914 0.275 0.000 2.539 90 V HA 0.336 4.451 4.120 -0.007 0.000 0.292 90 V C 0.471 176.762 176.094 0.329 0.000 1.045 90 V CA -0.779 61.675 62.300 0.258 0.000 0.945 90 V CB 1.456 33.393 31.823 0.190 0.000 0.993 90 V HN 0.841 nan 8.190 nan 0.000 0.464 91 H N 6.167 125.272 119.070 0.058 0.000 3.070 91 H HA 0.047 4.598 4.556 -0.008 0.000 0.313 91 H C -1.813 173.555 175.328 0.067 0.000 0.997 91 H CA -1.159 54.796 56.048 -0.155 0.000 1.438 91 H CB 1.605 31.007 29.762 -0.600 0.000 1.455 91 H HN 0.377 nan 8.280 nan 0.000 0.575 92 P HA -0.177 nan 4.420 nan 0.000 0.218 92 P C 0.703 178.148 177.300 0.243 0.000 1.146 92 P CA 1.195 64.339 63.100 0.073 0.000 0.813 92 P CB 0.048 31.681 31.700 -0.112 0.000 0.778 93 Y N -2.788 117.624 120.300 0.188 0.000 2.511 93 Y HA 0.063 4.609 4.550 -0.007 0.000 0.279 93 Y C 1.030 176.902 175.900 -0.045 0.000 1.157 93 Y CA -1.246 56.737 58.100 -0.195 0.000 1.300 93 Y CB -0.963 36.847 38.460 -1.083 0.000 1.052 93 Y HN 0.097 nan 8.280 nan 0.000 0.529 94 W N 2.840 124.231 121.300 0.152 0.000 2.264 94 W HA 0.068 4.725 4.660 -0.005 0.000 0.331 94 W C -0.522 176.043 176.519 0.077 0.000 1.364 94 W CA 0.245 57.659 57.345 0.116 0.000 1.253 94 W CB 0.553 30.069 29.460 0.094 0.000 1.215 94 W HN 0.029 nan 8.180 nan 0.000 0.561 95 N N 4.262 122.334 118.700 -1.047 0.000 2.531 95 N HA 0.038 4.774 4.740 -0.007 0.000 0.268 95 N C 0.649 175.303 175.510 -1.427 0.000 1.023 95 N CA -0.138 52.349 53.050 -0.939 0.000 0.896 95 N CB 1.496 39.692 38.487 -0.485 0.000 1.233 95 N HN 0.488 nan 8.380 nan 0.000 0.512 96 T N 1.137 115.034 114.554 -1.096 0.000 2.897 96 T HA -0.101 4.244 4.350 -0.007 0.000 0.271 96 T C 0.491 174.978 174.700 -0.354 0.000 1.084 96 T CA 1.445 63.229 62.100 -0.528 0.000 1.123 96 T CB -0.017 68.841 68.868 -0.017 0.000 0.865 96 T HN 0.463 nan 8.240 nan 0.000 0.496 97 D N 0.514 120.706 120.400 -0.346 0.000 2.340 97 D HA 0.145 4.780 4.640 -0.007 0.000 0.220 97 D C 0.640 176.791 176.300 -0.248 0.000 1.039 97 D CA 0.364 54.227 54.000 -0.228 0.000 0.866 97 D CB 0.251 40.949 40.800 -0.170 0.000 0.913 97 D HN 0.474 nan 8.370 nan 0.000 0.523 98 D N -2.041 118.145 120.400 -0.357 0.000 3.158 98 D HA 0.509 5.145 4.640 -0.007 0.000 0.314 98 D C -0.030 176.069 176.300 -0.335 0.000 1.308 98 D CA 0.532 54.355 54.000 -0.294 0.000 1.001 98 D CB 0.773 41.433 40.800 -0.232 0.000 1.389 98 D HN -0.151 nan 8.370 nan 0.000 0.595 99 A N -1.376 121.395 122.820 -0.082 0.000 3.612 99 A HA 0.309 4.625 4.320 -0.007 0.000 0.226 99 A C 1.556 179.148 177.584 0.014 0.000 0.966 99 A CA 1.355 53.380 52.037 -0.020 0.000 1.801 99 A CB -2.274 16.709 19.000 -0.027 0.000 0.830 99 A HN 2.014 nan 8.150 nan 0.000 0.752 100 G N -2.454 106.377 108.800 0.053 0.000 2.512 100 G HA2 0.209 4.164 3.960 -0.007 0.000 0.210 100 G HA3 0.209 4.164 3.960 -0.007 0.000 0.210 100 G C 0.383 175.380 174.900 0.163 0.000 1.295 100 G CA 0.635 45.740 45.100 0.008 0.000 0.934 100 G HN 1.897 nan 8.290 nan 0.000 0.554 101 Y N -1.107 119.233 120.300 0.067 0.000 4.409 101 Y HA -0.162 4.383 4.550 -0.008 0.000 0.228 101 Y C 0.961 176.780 175.900 -0.134 0.000 1.108 101 Y CA 1.140 59.126 58.100 -0.190 0.000 1.955 101 Y CB -1.686 36.679 38.460 -0.159 0.000 1.615 101 Y HN 0.744 nan 8.280 nan 0.000 0.665 102 D N 1.662 122.053 120.400 -0.015 0.000 2.545 102 D HA 0.427 5.063 4.640 -0.007 0.000 0.227 102 D C -0.016 176.033 176.300 -0.419 0.000 1.150 102 D CA 0.469 54.285 54.000 -0.307 0.000 1.046 102 D CB -0.412 40.321 40.800 -0.112 0.000 1.098 102 D HN 0.469 nan 8.370 nan 0.000 0.502 103 I N 0.739 121.018 120.570 -0.485 0.000 2.841 103 I HA 0.644 4.810 4.170 -0.007 0.000 0.298 103 I C -1.910 174.055 176.117 -0.254 0.000 1.304 103 I CA -0.574 60.485 61.300 -0.402 0.000 1.019 103 I CB 1.768 39.419 38.000 -0.582 0.000 1.282 103 I HN 0.230 nan 8.210 nan 0.000 0.432 104 A N 6.979 129.782 122.820 -0.029 0.000 2.594 104 A HA 0.797 5.113 4.320 -0.007 0.000 0.295 104 A C -2.142 175.598 177.584 0.260 0.000 1.071 104 A CA -0.554 51.590 52.037 0.179 0.000 0.685 104 A CB 1.740 20.754 19.000 0.023 0.000 1.285 104 A HN 0.607 nan 8.150 nan 0.000 0.405 105 L N 1.311 122.735 121.223 0.334 0.000 2.329 105 L HA 0.612 4.947 4.340 -0.007 0.000 0.279 105 L C -1.029 176.061 176.870 0.367 0.000 1.014 105 L CA -0.584 54.448 54.840 0.320 0.000 0.814 105 L CB 1.692 43.862 42.059 0.185 0.000 1.257 105 L HN 0.606 nan 8.230 nan 0.000 0.424 106 L N 3.413 124.832 121.223 0.326 0.000 2.325 106 L HA 0.549 4.885 4.340 -0.007 0.000 0.281 106 L C -0.144 176.677 176.870 -0.083 0.000 1.004 106 L CA -0.493 54.425 54.840 0.130 0.000 0.823 106 L CB 1.732 43.827 42.059 0.060 0.000 1.236 106 L HN 0.558 nan 8.230 nan 0.000 0.415 107 R N 3.622 123.843 120.500 -0.465 0.000 2.221 107 R HA 0.535 4.871 4.340 -0.007 0.000 0.327 107 R C -0.633 175.362 176.300 -0.507 0.000 1.033 107 R CA -0.544 54.921 56.100 -1.059 0.000 0.887 107 R CB 0.758 30.230 30.300 -1.381 0.000 1.057 107 R HN 0.591 nan 8.270 nan 0.000 0.455 108 L N 3.420 124.387 121.223 -0.427 0.000 2.436 108 L HA 0.208 4.544 4.340 -0.007 0.000 0.265 108 L C 1.631 178.379 176.870 -0.205 0.000 1.168 108 L CA -0.270 54.429 54.840 -0.235 0.000 0.815 108 L CB 0.939 42.898 42.059 -0.168 0.000 1.109 108 L HN 0.802 nan 8.230 nan 0.000 0.462 109 A N 1.675 124.418 122.820 -0.130 0.000 1.933 109 A HA -0.096 4.219 4.320 -0.007 0.000 0.218 109 A C 0.775 178.306 177.584 -0.089 0.000 1.175 109 A CA 1.411 53.391 52.037 -0.095 0.000 0.628 109 A CB -0.145 18.821 19.000 -0.057 0.000 0.814 109 A HN 0.802 nan 8.150 nan 0.000 0.444 110 Q N -1.984 117.766 119.800 -0.084 0.000 2.495 110 Q HA 0.568 4.904 4.340 -0.007 0.000 0.287 110 Q C -0.858 175.100 176.000 -0.069 0.000 1.078 110 Q CA -0.423 55.340 55.803 -0.066 0.000 0.793 110 Q CB 1.872 30.586 28.738 -0.040 0.000 1.459 110 Q HN 0.152 nan 8.270 nan 0.000 0.422 111 S N 0.495 116.165 115.700 -0.050 0.000 2.545 111 S HA 0.425 4.890 4.470 -0.007 0.000 0.275 111 S C -0.009 174.577 174.600 -0.022 0.000 1.299 111 S CA -0.752 57.427 58.200 -0.036 0.000 1.048 111 S CB 0.363 63.553 63.200 -0.017 0.000 0.938 111 S HN 0.434 nan 8.310 nan 0.000 0.496 112 V N 1.967 121.871 119.914 -0.017 0.000 3.083 112 V HA 0.508 4.623 4.120 -0.007 0.000 0.306 112 V C 0.383 176.479 176.094 0.003 0.000 1.077 112 V CA -0.644 61.651 62.300 -0.009 0.000 1.073 112 V CB 0.526 32.343 31.823 -0.009 0.000 1.081 112 V HN 0.700 nan 8.190 nan 0.000 0.474 113 T N 4.441 119.000 114.554 0.008 0.000 2.771 113 T HA 0.522 4.868 4.350 -0.007 0.000 0.291 113 T C -0.053 174.656 174.700 0.016 0.000 0.954 113 T CA -0.219 61.888 62.100 0.012 0.000 1.045 113 T CB 0.475 69.353 68.868 0.017 0.000 0.917 113 T HN 0.563 nan 8.240 nan 0.000 0.484 114 L N 4.950 126.177 121.223 0.008 0.000 2.349 114 L HA 0.468 4.804 4.340 -0.007 0.000 0.275 114 L C 0.520 177.374 176.870 -0.027 0.000 1.115 114 L CA -0.504 54.336 54.840 0.000 0.000 0.820 114 L CB 0.332 42.392 42.059 0.001 0.000 1.135 114 L HN 0.800 nan 8.230 nan 0.000 0.445 115 N N -0.731 117.934 118.700 -0.058 0.000 3.526 115 N HA 0.126 4.861 4.740 -0.007 0.000 0.328 115 N C 0.325 175.692 175.510 -0.239 0.000 1.601 115 N CA -0.188 52.771 53.050 -0.152 0.000 0.834 115 N CB 0.253 38.634 38.487 -0.177 0.000 1.983 115 N HN 0.295 nan 8.380 nan 0.000 0.579 116 S N -1.674 113.744 115.700 -0.469 0.000 2.423 116 S HA -0.120 4.346 4.470 -0.007 0.000 0.231 116 S C 0.909 175.300 174.600 -0.349 0.000 1.014 116 S CA 0.888 58.819 58.200 -0.448 0.000 0.965 116 S CB -0.864 62.011 63.200 -0.541 0.000 0.785 116 S HN 0.556 nan 8.310 nan 0.000 0.495 117 Y N 1.210 121.502 120.300 -0.013 0.000 2.503 117 Y HA 0.486 5.040 4.550 0.006 0.000 0.278 117 Y C 0.619 176.529 175.900 0.017 0.000 1.111 117 Y CA -0.750 57.349 58.100 -0.002 0.000 1.270 117 Y CB -0.134 38.325 38.460 -0.001 0.000 1.063 117 Y HN 0.093 nan 8.280 nan 0.000 0.548 118 V N 2.673 122.649 119.914 0.103 0.000 2.349 118 V HA 0.401 4.516 4.120 -0.007 0.000 0.284 118 V C -0.600 175.519 176.094 0.043 0.000 1.014 118 V CA -0.782 61.568 62.300 0.084 0.000 0.826 118 V CB 1.188 33.057 31.823 0.076 0.000 1.009 118 V HN 0.044 nan 8.190 nan 0.000 0.431 119 Q N 3.241 123.076 119.800 0.059 0.000 2.423 119 Q HA 0.609 4.944 4.340 -0.007 0.000 0.278 119 Q C -0.781 175.263 176.000 0.074 0.000 1.097 119 Q CA -0.777 55.055 55.803 0.048 0.000 0.809 119 Q CB 3.242 32.001 28.738 0.034 0.000 1.391 119 Q HN 0.603 nan 8.270 nan 0.000 0.428 120 L N 1.000 122.262 121.223 0.066 0.000 2.416 120 L HA 0.313 4.649 4.340 -0.007 0.000 0.272 120 L C 1.074 178.001 176.870 0.095 0.000 1.161 120 L CA -0.262 54.625 54.840 0.079 0.000 0.845 120 L CB 0.349 42.447 42.059 0.065 0.000 1.119 120 L HN 0.649 nan 8.230 nan 0.000 0.464 121 G N 2.055 110.923 108.800 0.113 0.000 2.491 121 G HA2 0.351 4.307 3.960 -0.007 0.000 0.242 121 G HA3 0.351 4.307 3.960 -0.007 0.000 0.242 121 G C -0.255 174.712 174.900 0.111 0.000 1.266 121 G CA -0.397 44.785 45.100 0.136 0.000 0.844 121 G HN 0.539 nan 8.290 nan 0.000 0.571 122 V N 2.128 122.120 119.914 0.130 0.000 2.407 122 V HA 0.713 4.829 4.120 -0.007 0.000 0.278 122 V C -0.010 176.131 176.094 0.078 0.000 1.037 122 V CA -0.949 61.410 62.300 0.097 0.000 0.900 122 V CB 0.718 32.606 31.823 0.109 0.000 0.983 122 V HN 0.522 nan 8.190 nan 0.000 0.459 123 L N 6.757 128.000 121.223 0.032 0.000 2.352 123 L HA 0.663 4.998 4.340 -0.007 0.000 0.269 123 L C -1.922 174.906 176.870 -0.071 0.000 1.034 123 L CA -1.905 52.924 54.840 -0.019 0.000 0.806 123 L CB 1.966 44.022 42.059 -0.005 0.000 1.244 123 L HN 0.520 nan 8.230 nan 0.000 0.447 124 P HA 0.257 nan 4.420 nan 0.000 0.276 124 P C -1.021 176.219 177.300 -0.101 0.000 1.252 124 P CA -0.659 62.306 63.100 -0.226 0.000 0.802 124 P CB 0.795 32.141 31.700 -0.590 0.000 1.035 125 R N 0.242 120.710 120.500 -0.054 0.000 2.641 125 R HA 0.407 4.742 4.340 -0.007 0.000 0.269 125 R C 0.486 176.770 176.300 -0.026 0.000 1.074 125 R CA -0.443 55.642 56.100 -0.025 0.000 1.133 125 R CB 0.083 30.379 30.300 -0.007 0.000 1.029 125 R HN 0.563 nan 8.270 nan 0.000 0.488 126 A N 1.317 124.127 122.820 -0.016 0.000 2.565 126 A HA 0.283 4.598 4.320 -0.007 0.000 0.237 126 A C 1.412 178.985 177.584 -0.019 0.000 1.053 126 A CA 0.824 52.852 52.037 -0.015 0.000 0.755 126 A CB -0.568 18.427 19.000 -0.009 0.000 0.980 126 A HN 0.954 nan 8.150 nan 0.000 0.506 127 G N 1.389 110.172 108.800 -0.028 0.000 2.212 127 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.266 127 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.266 127 G C 0.737 175.629 174.900 -0.013 0.000 0.978 127 G CA 1.086 46.167 45.100 -0.031 0.000 0.632 127 G HN 1.783 nan 8.290 nan 0.000 0.537 128 T N 0.833 115.390 114.554 0.005 0.000 2.888 128 T HA 0.514 4.860 4.350 -0.007 0.000 0.301 128 T C 0.420 175.160 174.700 0.067 0.000 1.001 128 T CA 0.048 62.172 62.100 0.040 0.000 1.147 128 T CB 0.005 68.916 68.868 0.072 0.000 0.931 128 T HN 0.394 nan 8.240 nan 0.000 0.541 129 I N 5.846 126.445 120.570 0.048 0.000 2.465 129 I HA 0.361 4.526 4.170 -0.007 0.000 0.291 129 I C -0.056 176.076 176.117 0.025 0.000 1.014 129 I CA -1.016 60.307 61.300 0.039 0.000 1.093 129 I CB 1.934 39.936 38.000 0.002 0.000 1.267 129 I HN 0.470 nan 8.210 nan 0.000 0.431 130 L N 4.853 126.076 121.223 0.000 0.000 2.417 130 L HA 0.482 4.817 4.340 -0.007 0.000 0.268 130 L C 0.774 177.621 176.870 -0.037 0.000 1.158 130 L CA -0.321 54.486 54.840 -0.054 0.000 0.819 130 L CB 0.925 42.894 42.059 -0.150 0.000 1.112 130 L HN 0.669 nan 8.230 nan 0.000 0.458 131 A N 2.230 125.028 122.820 -0.038 0.000 2.346 131 A HA 0.160 4.476 4.320 -0.007 0.000 0.252 131 A C 0.037 177.600 177.584 -0.035 0.000 1.089 131 A CA -0.379 51.643 52.037 -0.025 0.000 0.797 131 A CB 0.087 19.075 19.000 -0.019 0.000 1.047 131 A HN 0.791 nan 8.150 nan 0.000 0.494 132 N N 0.887 119.571 118.700 -0.027 0.000 2.407 132 N HA -0.065 4.671 4.740 -0.007 0.000 0.250 132 N C 0.665 176.155 175.510 -0.034 0.000 1.236 132 N CA 1.524 54.553 53.050 -0.035 0.000 0.879 132 N CB -0.119 38.348 38.487 -0.033 0.000 1.088 132 N HN 0.799 nan 8.380 nan 0.000 0.450 133 N N 0.673 119.347 118.700 -0.043 0.000 2.776 133 N HA -0.239 4.497 4.740 -0.007 0.000 0.250 133 N C -1.271 174.217 175.510 -0.036 0.000 1.112 133 N CA 0.255 53.285 53.050 -0.034 0.000 0.733 133 N CB -0.944 37.542 38.487 -0.001 0.000 1.097 133 N HN 0.429 nan 8.380 nan 0.000 0.558 134 S N 1.326 116.983 115.700 -0.071 0.000 2.549 134 S HA 0.236 4.701 4.470 -0.007 0.000 0.279 134 S C -2.106 172.438 174.600 -0.092 0.000 1.321 134 S CA -0.665 57.491 58.200 -0.074 0.000 1.054 134 S CB 1.372 64.500 63.200 -0.119 0.000 0.899 134 S HN 0.199 nan 8.310 nan 0.000 0.497 135 P HA 0.242 nan 4.420 nan 0.000 0.270 135 P C -0.903 176.426 177.300 0.049 0.000 1.242 135 P CA -0.112 63.055 63.100 0.112 0.000 0.768 135 P CB -0.144 31.737 31.700 0.302 0.000 0.820 136 c N 3.918 122.392 118.600 -0.210 0.000 3.171 136 c HA 0.597 5.162 4.570 -0.007 0.000 0.308 136 c C -0.898 173.033 174.090 -0.265 0.000 1.334 136 c CA -0.478 55.803 56.329 -0.080 0.000 1.473 136 c CB 1.534 43.912 42.510 -0.219 0.000 1.866 136 c HN 0.493 nan 8.230 nan 0.000 0.465 137 Y N 0.645 120.929 120.300 -0.027 0.000 2.442 137 Y HA 0.669 5.215 4.550 -0.006 0.000 0.344 137 Y C -0.079 175.690 175.900 -0.218 0.000 0.976 137 Y CA -0.558 57.488 58.100 -0.089 0.000 1.040 137 Y CB 1.406 39.811 38.460 -0.091 0.000 1.228 137 Y HN 0.659 nan 8.280 nan 0.000 0.451 138 I N 3.550 124.092 120.570 -0.046 0.000 2.437 138 I HA 0.611 4.776 4.170 -0.007 0.000 0.298 138 I C -0.546 175.488 176.117 -0.138 0.000 0.984 138 I CA -0.177 61.074 61.300 -0.082 0.000 1.214 138 I CB 1.093 39.133 38.000 0.067 0.000 1.365 138 I HN 0.795 nan 8.210 nan 0.000 0.469 139 T N 2.672 117.094 114.554 -0.221 0.000 2.906 139 T HA 0.947 5.293 4.350 -0.007 0.000 0.295 139 T C -0.368 174.192 174.700 -0.233 0.000 1.061 139 T CA -0.515 61.404 62.100 -0.303 0.000 1.000 139 T CB 1.902 70.454 68.868 -0.528 0.000 1.103 139 T HN 1.093 nan 8.240 nan 0.000 0.486 140 G N -0.223 108.372 108.800 -0.342 0.000 2.321 140 G HA2 0.330 4.286 3.960 -0.007 0.000 0.298 140 G HA3 0.330 4.286 3.960 -0.007 0.000 0.298 140 G C -1.077 173.586 174.900 -0.394 0.000 1.385 140 G CA -0.837 44.084 45.100 -0.298 0.000 0.856 140 G HN 0.677 nan 8.290 nan 0.000 0.584 141 W N 1.074 122.330 121.300 -0.074 0.000 3.239 141 W HA 0.360 5.014 4.660 -0.010 0.000 0.368 141 W C 1.272 177.727 176.519 -0.106 0.000 1.154 141 W CA -0.040 57.191 57.345 -0.191 0.000 1.860 141 W CB 0.691 29.848 29.460 -0.505 0.000 1.094 141 W HN 0.847 nan 8.180 nan 0.000 0.643 142 G N 1.197 110.094 108.800 0.162 0.000 2.716 142 G HA2 0.224 4.179 3.960 -0.007 0.000 0.251 142 G HA3 0.224 4.179 3.960 -0.007 0.000 0.251 142 G C 0.180 175.142 174.900 0.104 0.000 1.224 142 G CA -0.607 44.589 45.100 0.159 0.000 0.891 142 G HN -0.048 nan 8.290 nan 0.000 0.561 143 L N -0.358 120.925 121.223 0.100 0.000 2.506 143 L HA 0.072 4.407 4.340 -0.007 0.000 0.281 143 L C 1.957 178.860 176.870 0.056 0.000 1.228 143 L CA 0.452 55.338 54.840 0.076 0.000 0.850 143 L CB 0.432 42.534 42.059 0.072 0.000 1.110 143 L HN 0.777 nan 8.230 nan 0.000 0.496 144 T N -1.657 112.925 114.554 0.047 0.000 3.060 144 T HA 0.236 4.582 4.350 -0.007 0.000 0.249 144 T C 0.727 175.449 174.700 0.037 0.000 1.079 144 T CA -0.204 61.918 62.100 0.038 0.000 1.013 144 T CB 0.264 69.153 68.868 0.034 0.000 0.975 144 T HN 0.521 nan 8.240 nan 0.000 0.518 148 N N -0.386 118.337 118.700 0.038 0.000 2.909 148 N HA -0.148 4.587 4.740 -0.007 0.000 0.242 148 N C 0.617 176.150 175.510 0.039 0.000 0.975 148 N CA 1.610 54.682 53.050 0.037 0.000 0.921 148 N CB -1.058 37.447 38.487 0.029 0.000 1.112 148 N HN 0.928 nan 8.380 nan 0.000 0.581 149 G N -0.338 108.488 108.800 0.042 0.000 2.509 149 G HA2 0.500 4.455 3.960 -0.007 0.000 0.269 149 G HA3 0.500 4.455 3.960 -0.007 0.000 0.269 149 G C 0.047 174.977 174.900 0.051 0.000 1.416 149 G CA -0.048 45.078 45.100 0.043 0.000 1.052 149 G HN 0.177 nan 8.290 nan 0.000 0.542 150 Q N -1.617 118.214 119.800 0.052 0.000 2.333 150 Q HA 0.523 4.859 4.340 -0.007 0.000 0.266 150 Q C 0.013 176.055 176.000 0.069 0.000 1.053 150 Q CA -0.734 55.105 55.803 0.060 0.000 0.890 150 Q CB 2.080 30.848 28.738 0.050 0.000 1.337 150 Q HN 0.369 nan 8.270 nan 0.000 0.474 151 L N 1.125 122.397 121.223 0.081 0.000 2.499 151 L HA 0.123 4.458 4.340 -0.007 0.000 0.281 151 L C 0.067 176.984 176.870 0.079 0.000 1.234 151 L CA -0.305 54.590 54.840 0.092 0.000 0.839 151 L CB 0.152 42.264 42.059 0.090 0.000 1.104 151 L HN 0.644 nan 8.230 nan 0.000 0.500 152 A N 2.234 125.111 122.820 0.096 0.000 2.388 152 A HA 0.207 4.522 4.320 -0.007 0.000 0.257 152 A C 0.708 178.376 177.584 0.140 0.000 1.095 152 A CA -0.283 51.808 52.037 0.089 0.000 0.791 152 A CB 0.702 19.734 19.000 0.054 0.000 1.029 152 A HN 0.902 nan 8.150 nan 0.000 0.489 153 Q N 0.215 120.074 119.800 0.097 0.000 2.137 153 Q HA -0.004 4.332 4.340 -0.007 0.000 0.198 153 Q C 0.689 176.778 176.000 0.150 0.000 0.960 153 Q CA 1.470 57.326 55.803 0.089 0.000 0.847 153 Q CB 0.016 28.782 28.738 0.046 0.000 0.915 153 Q HN 0.928 nan 8.270 nan 0.000 0.448 154 T N -1.586 113.017 114.554 0.082 0.000 2.895 154 T HA 0.449 4.794 4.350 -0.007 0.000 0.283 154 T C -0.283 174.284 174.700 -0.222 0.000 1.014 154 T CA -1.003 61.040 62.100 -0.095 0.000 1.037 154 T CB 1.433 70.184 68.868 -0.195 0.000 1.006 154 T HN 0.011 nan 8.240 nan 0.000 0.468 155 L N 2.672 123.582 121.223 -0.521 0.000 2.559 155 L HA 0.205 4.541 4.340 -0.007 0.000 0.274 155 L C 0.039 176.664 176.870 -0.408 0.000 1.205 155 L CA 0.808 55.118 54.840 -0.884 0.000 0.907 155 L CB -0.137 41.513 42.059 -0.682 0.000 1.153 155 L HN 0.631 nan 8.230 nan 0.000 0.490 156 Q N 4.694 124.262 119.800 -0.388 0.000 2.297 156 Q HA 0.477 4.813 4.340 -0.007 0.000 0.268 156 Q C -1.079 174.842 176.000 -0.132 0.000 1.045 156 Q CA -0.605 55.103 55.803 -0.160 0.000 0.861 156 Q CB 2.116 30.791 28.738 -0.104 0.000 1.344 156 Q HN 0.767 nan 8.270 nan 0.000 0.452 157 Q N -0.877 118.916 119.800 -0.011 0.000 2.421 157 Q HA 0.879 5.215 4.340 -0.007 0.000 0.280 157 Q C -1.777 174.311 176.000 0.146 0.000 1.085 157 Q CA -1.128 54.696 55.803 0.034 0.000 0.807 157 Q CB 2.302 31.111 28.738 0.119 0.000 1.405 157 Q HN 0.545 nan 8.270 nan 0.000 0.419 158 A N 1.645 124.579 122.820 0.190 0.000 2.488 158 A HA 0.464 4.780 4.320 -0.007 0.000 0.298 158 A C -2.076 175.579 177.584 0.119 0.000 1.044 158 A CA -0.644 51.501 52.037 0.180 0.000 0.693 158 A CB 1.226 20.276 19.000 0.083 0.000 1.272 158 A HN 0.709 nan 8.150 nan 0.000 0.402 159 Y N 2.697 122.915 120.300 -0.137 0.000 2.496 159 Y HA 0.507 5.052 4.550 -0.008 0.000 0.334 159 Y C -0.611 175.121 175.900 -0.279 0.000 1.080 159 Y CA -0.060 57.686 58.100 -0.590 0.000 1.355 159 Y CB 0.323 38.493 38.460 -0.483 0.000 1.193 159 Y HN 0.499 nan 8.280 nan 0.000 0.523 160 L N 10.374 131.164 121.223 -0.721 0.000 2.454 160 L HA 0.337 4.672 4.340 -0.007 0.000 0.258 160 L C -2.404 174.100 176.870 -0.609 0.000 1.025 160 L CA -2.058 52.496 54.840 -0.476 0.000 0.901 160 L CB 1.644 43.583 42.059 -0.200 0.000 1.210 160 L HN 0.547 nan 8.230 nan 0.000 0.457 161 P HA 0.068 nan 4.420 nan 0.000 0.271 161 P C -0.006 177.151 177.300 -0.238 0.000 1.218 161 P CA -0.084 62.733 63.100 -0.470 0.000 0.780 161 P CB 0.826 32.343 31.700 -0.304 0.000 0.901 162 T N -0.735 113.704 114.554 -0.190 0.000 2.898 162 T HA 0.271 4.617 4.350 -0.007 0.000 0.301 162 T C 0.159 174.818 174.700 -0.069 0.000 1.049 162 T CA -0.498 61.529 62.100 -0.121 0.000 1.095 162 T CB 0.200 68.994 68.868 -0.123 0.000 0.976 162 T HN 0.172 nan 8.240 nan 0.000 0.539 163 V N 3.688 123.580 119.914 -0.037 0.000 2.376 163 V HA 0.299 4.415 4.120 -0.007 0.000 0.287 163 V C 0.026 176.092 176.094 -0.046 0.000 1.015 163 V CA -1.107 61.164 62.300 -0.049 0.000 0.834 163 V CB 0.885 32.694 31.823 -0.024 0.000 1.001 163 V HN 1.152 nan 8.190 nan 0.000 0.428 164 D N 2.787 123.154 120.400 -0.054 0.000 2.362 164 D HA -0.099 4.536 4.640 -0.007 0.000 0.238 164 D C 1.067 177.373 176.300 0.008 0.000 1.212 164 D CA -0.089 53.907 54.000 -0.008 0.000 0.902 164 D CB 0.653 41.451 40.800 -0.004 0.000 1.180 164 D HN 0.458 nan 8.370 nan 0.000 0.445 165 Y N 1.086 121.358 120.300 -0.046 0.000 2.151 165 Y HA -0.251 4.295 4.550 -0.007 0.000 0.284 165 Y C 2.472 178.348 175.900 -0.039 0.000 1.166 165 Y CA 2.609 60.691 58.100 -0.031 0.000 1.163 165 Y CB -0.743 37.706 38.460 -0.019 0.000 0.974 165 Y HN 0.514 nan 8.280 nan 0.000 0.511 166 A N 0.290 123.065 122.820 -0.075 0.000 1.883 166 A HA -0.206 4.110 4.320 -0.007 0.000 0.217 166 A C 2.346 179.791 177.584 -0.232 0.000 1.186 166 A CA 2.258 54.203 52.037 -0.154 0.000 0.624 166 A CB -1.091 17.884 19.000 -0.041 0.000 0.822 166 A HN 0.581 nan 8.150 nan 0.000 0.444 167 I N -1.557 118.866 120.570 -0.245 0.000 2.277 167 I HA -0.204 3.961 4.170 -0.007 0.000 0.243 167 I C 2.629 178.419 176.117 -0.546 0.000 1.094 167 I CA 0.916 61.976 61.300 -0.400 0.000 1.393 167 I CB -0.448 37.279 38.000 -0.456 0.000 1.078 167 I HN 0.495 nan 8.210 nan 0.000 0.417 168 c N 1.149 119.523 118.600 -0.377 0.000 2.425 168 c HA -0.084 4.482 4.570 -0.007 0.000 0.277 168 c C 2.360 176.437 174.090 -0.023 0.000 1.280 168 c CA 1.250 57.485 56.329 -0.156 0.000 1.744 168 c CB -1.068 41.447 42.510 0.008 0.000 1.989 168 c HN 0.566 nan 8.230 nan 0.000 0.491 169 S N 0.054 115.603 115.700 -0.252 0.000 3.983 169 S HA 0.262 4.727 4.470 -0.007 0.000 0.194 169 S C 0.779 175.300 174.600 -0.131 0.000 1.464 169 S CA 0.567 58.622 58.200 -0.242 0.000 1.021 169 S CB -0.001 62.758 63.200 -0.735 0.000 1.424 169 S HN 0.606 nan 8.310 nan 0.000 0.473 170 S N 0.107 115.854 115.700 0.078 0.000 2.466 170 S HA -0.300 4.166 4.470 -0.007 0.000 0.308 170 S C 0.720 175.269 174.600 -0.084 0.000 1.432 170 S CA 2.565 60.774 58.200 0.014 0.000 1.410 170 S CB -1.079 62.156 63.200 0.058 0.000 1.642 170 S HN 0.849 nan 8.310 nan 0.000 0.687 171 Y N -1.896 118.351 120.300 -0.088 0.000 2.732 171 Y HA 0.318 4.864 4.550 -0.007 0.000 0.208 171 Y C 1.873 177.651 175.900 -0.202 0.000 0.957 171 Y CA 0.137 58.153 58.100 -0.141 0.000 1.169 171 Y CB -0.602 37.841 38.460 -0.028 0.000 1.045 171 Y HN 0.196 nan 8.280 nan 0.000 0.467 172 W N 0.209 121.626 121.300 0.195 0.000 3.107 172 W HA 0.375 5.031 4.660 -0.007 0.000 0.293 172 W C 1.157 177.722 176.519 0.076 0.000 1.239 172 W CA 0.769 58.187 57.345 0.122 0.000 1.653 172 W CB 0.059 29.604 29.460 0.142 0.000 1.068 172 W HN 0.582 nan 8.180 nan 0.000 0.615 173 G N 1.157 110.102 108.800 0.243 0.000 2.564 173 G HA2 -0.423 3.533 3.960 -0.007 0.000 0.273 173 G HA3 -0.423 3.533 3.960 -0.007 0.000 0.273 173 G C 1.028 176.008 174.900 0.133 0.000 1.242 173 G CA 0.721 45.904 45.100 0.139 0.000 0.951 173 G HN 0.413 nan 8.290 nan 0.000 0.564 174 S N -1.261 114.504 115.700 0.108 0.000 2.555 174 S HA 0.036 4.502 4.470 -0.007 0.000 0.230 174 S C 2.051 176.727 174.600 0.128 0.000 0.978 174 S CA 1.998 60.261 58.200 0.105 0.000 0.934 174 S CB -0.250 62.997 63.200 0.079 0.000 0.766 174 S HN 0.987 nan 8.310 nan 0.000 0.533 175 T N 1.949 116.608 114.554 0.174 0.000 2.833 175 T HA 0.038 4.383 4.350 -0.007 0.000 0.269 175 T C 0.702 175.478 174.700 0.127 0.000 1.054 175 T CA 0.862 63.055 62.100 0.155 0.000 1.135 175 T CB -0.261 68.783 68.868 0.294 0.000 0.869 175 T HN 0.285 nan 8.240 nan 0.000 0.466 176 V N 2.840 122.853 119.914 0.165 0.000 2.498 176 V HA 0.271 4.387 4.120 -0.007 0.000 0.279 176 V C 0.161 176.389 176.094 0.223 0.000 1.048 176 V CA -0.488 61.889 62.300 0.127 0.000 0.967 176 V CB 1.316 33.198 31.823 0.099 0.000 0.988 176 V HN 0.173 nan 8.190 nan 0.000 0.473 177 K N 3.121 123.631 120.400 0.182 0.000 2.211 177 K HA 0.352 4.667 4.320 -0.007 0.000 0.237 177 K C 0.715 177.361 176.600 0.077 0.000 1.002 177 K CA -0.891 55.492 56.287 0.160 0.000 0.885 177 K CB 0.888 33.400 32.500 0.020 0.000 1.136 177 K HN 0.449 nan 8.250 nan 0.000 0.448 178 N N 0.416 118.989 118.700 -0.212 0.000 2.520 178 N HA -0.128 4.607 4.740 -0.007 0.000 0.185 178 N C 0.794 176.189 175.510 -0.190 0.000 1.068 178 N CA 0.957 53.751 53.050 -0.426 0.000 0.911 178 N CB 0.121 38.242 38.487 -0.609 0.000 0.961 178 N HN 0.521 nan 8.380 nan 0.000 0.446 179 S N -1.293 114.325 115.700 -0.136 0.000 2.671 179 S HA 0.224 4.690 4.470 -0.007 0.000 0.220 179 S C 0.423 175.021 174.600 -0.004 0.000 0.951 179 S CA -0.259 57.875 58.200 -0.111 0.000 0.932 179 S CB -0.250 62.838 63.200 -0.187 0.000 0.777 179 S HN 0.139 nan 8.310 nan 0.000 0.508 180 M N 0.708 120.314 119.600 0.010 0.000 2.690 180 M HA 0.582 5.058 4.480 -0.007 0.000 0.302 180 M C -1.398 174.938 176.300 0.060 0.000 1.234 180 M CA -0.843 54.484 55.300 0.045 0.000 0.853 180 M CB 2.534 35.147 32.600 0.021 0.000 1.748 180 M HN -0.134 nan 8.290 nan 0.000 0.469 181 V N 0.605 120.570 119.914 0.085 0.000 2.540 181 V HA 0.464 4.579 4.120 -0.007 0.000 0.302 181 V C -0.921 175.260 176.094 0.145 0.000 1.035 181 V CA -0.764 61.585 62.300 0.081 0.000 0.873 181 V CB 1.842 33.678 31.823 0.021 0.000 0.992 181 V HN 0.969 nan 8.190 nan 0.000 0.428 182 c N 3.564 122.224 118.600 0.099 0.000 2.391 182 c HA 0.986 5.552 4.570 -0.007 0.000 0.339 182 c C 0.445 174.606 174.090 0.118 0.000 1.205 182 c CA -0.481 55.927 56.329 0.131 0.000 1.937 182 c CB 0.823 43.401 42.510 0.114 0.000 2.341 182 c HN 1.073 nan 8.230 nan 0.000 0.516 183 A N 1.865 124.800 122.820 0.191 0.000 2.566 183 A HA 0.861 5.177 4.320 -0.007 0.000 0.297 183 A C 0.005 177.653 177.584 0.106 0.000 1.059 183 A CA 0.510 52.596 52.037 0.082 0.000 0.691 183 A CB 0.765 19.748 19.000 -0.028 0.000 1.282 183 A HN 2.496 nan 8.150 nan 0.000 0.401 184 G N 1.059 109.873 108.800 0.025 0.000 2.520 184 G HA2 0.428 4.384 3.960 -0.007 0.000 0.248 184 G HA3 0.428 4.384 3.960 -0.007 0.000 0.248 184 G C 1.456 176.407 174.900 0.084 0.000 1.161 184 G CA 1.517 46.638 45.100 0.035 0.000 0.946 184 G HN 2.912 nan 8.290 nan 0.000 0.565 185 G N -0.343 108.509 108.800 0.085 0.000 2.137 185 G HA2 -0.009 3.947 3.960 -0.007 0.000 0.237 185 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.237 185 G C 0.740 175.661 174.900 0.035 0.000 1.002 185 G CA 1.461 46.609 45.100 0.080 0.000 0.702 185 G HN 2.211 nan 8.290 nan 0.000 0.515 186 D N -0.139 120.280 120.400 0.031 0.000 2.340 186 D HA 0.347 4.983 4.640 -0.007 0.000 0.220 186 D C 1.693 177.992 176.300 -0.001 0.000 1.039 186 D CA 0.557 54.568 54.000 0.018 0.000 0.866 186 D CB -0.533 40.286 40.800 0.031 0.000 0.913 186 D HN 1.602 nan 8.370 nan 0.000 0.523 187 G N 1.108 109.904 108.800 -0.007 0.000 2.137 187 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.237 187 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.237 187 G C 0.137 175.037 174.900 0.001 0.000 1.002 187 G CA -0.142 44.949 45.100 -0.015 0.000 0.702 187 G HN 0.440 nan 8.290 nan 0.000 0.515 188 R N 0.266 120.786 120.500 0.032 0.000 2.465 188 R HA 0.221 4.557 4.340 -0.007 0.000 0.273 188 R C 0.929 177.250 176.300 0.036 0.000 0.952 188 R CA 1.795 57.917 56.100 0.036 0.000 1.103 188 R CB 0.067 30.392 30.300 0.041 0.000 0.861 188 R HN 1.312 nan 8.270 nan 0.000 0.425 189 S N 0.014 115.737 115.700 0.038 0.000 2.656 189 S HA 0.431 4.896 4.470 -0.007 0.000 0.265 189 S C -0.378 174.243 174.600 0.034 0.000 1.110 189 S CA -0.784 57.440 58.200 0.040 0.000 0.821 189 S CB 0.884 64.105 63.200 0.035 0.000 1.099 189 S HN 0.717 nan 8.310 nan 0.000 0.471 190 G N -0.746 108.063 108.800 0.015 0.000 2.562 190 G HA2 0.627 4.583 3.960 -0.007 0.000 0.275 190 G HA3 0.627 4.583 3.960 -0.007 0.000 0.275 190 G C -0.322 174.585 174.900 0.012 0.000 1.196 190 G CA -0.268 44.835 45.100 0.004 0.000 0.908 190 G HN 1.205 nan 8.290 nan 0.000 0.524 191 c N -1.505 117.115 118.600 0.033 0.000 3.336 191 c HA 0.517 5.083 4.570 -0.007 0.000 0.339 191 c C -0.726 173.411 174.090 0.078 0.000 1.468 191 c CA -0.721 55.638 56.329 0.051 0.000 1.287 191 c CB 1.235 43.777 42.510 0.054 0.000 1.682 191 c HN 0.783 nan 8.230 nan 0.000 0.451 192 Q N 0.901 120.754 119.800 0.090 0.000 2.320 192 Q HA 0.398 4.734 4.340 -0.007 0.000 0.311 192 Q C 0.943 177.039 176.000 0.160 0.000 1.083 192 Q CA 2.095 57.969 55.803 0.118 0.000 1.001 192 Q CB 0.018 28.820 28.738 0.108 0.000 1.074 192 Q HN 1.419 nan 8.270 nan 0.000 0.379 193 G N 2.566 111.485 108.800 0.198 0.000 2.255 193 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.196 193 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.196 193 G C 0.449 175.562 174.900 0.355 0.000 0.998 193 G CA 0.056 45.346 45.100 0.317 0.000 0.656 193 G HN 0.594 nan 8.290 nan 0.000 0.490 194 D N 0.979 121.504 120.400 0.209 0.000 2.346 194 D HA 0.206 4.842 4.640 -0.007 0.000 0.206 194 D C 1.439 177.808 176.300 0.116 0.000 1.001 194 D CA 0.661 54.757 54.000 0.159 0.000 0.871 194 D CB 0.135 40.984 40.800 0.082 0.000 0.943 194 D HN 0.316 nan 8.370 nan 0.000 0.518 195 S N -0.539 115.226 115.700 0.108 0.000 2.571 195 S HA 0.225 4.691 4.470 -0.007 0.000 0.298 195 S C 1.587 176.184 174.600 -0.005 0.000 1.280 195 S CA 1.028 59.273 58.200 0.075 0.000 1.052 195 S CB 0.694 64.001 63.200 0.178 0.000 0.799 195 S HN 0.497 nan 8.310 nan 0.000 0.501 196 G N 2.061 110.831 108.800 -0.051 0.000 2.267 196 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.257 196 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.257 196 G C 0.494 175.403 174.900 0.016 0.000 0.998 196 G CA 0.247 45.309 45.100 -0.062 0.000 0.620 196 G HN 1.152 nan 8.290 nan 0.000 0.529 197 G N 0.902 109.734 108.800 0.053 0.000 2.653 197 G HA2 0.591 4.547 3.960 -0.007 0.000 0.265 197 G HA3 0.591 4.547 3.960 -0.007 0.000 0.265 197 G C -1.835 173.076 174.900 0.018 0.000 1.237 197 G CA -0.121 45.014 45.100 0.057 0.000 0.946 197 G HN 0.426 nan 8.290 nan 0.000 0.522 198 P HA 0.352 nan 4.420 nan 0.000 0.282 198 P C -1.204 175.836 177.300 -0.434 0.000 1.259 198 P CA -0.625 62.296 63.100 -0.298 0.000 0.826 198 P CB 2.077 33.460 31.700 -0.529 0.000 1.064 199 L N 3.003 123.936 121.223 -0.484 0.000 2.345 199 L HA 0.375 4.711 4.340 -0.007 0.000 0.274 199 L C -0.464 176.167 176.870 -0.398 0.000 0.999 199 L CA -0.491 54.009 54.840 -0.566 0.000 0.849 199 L CB 0.123 41.581 42.059 -1.003 0.000 1.220 199 L HN 0.338 nan 8.230 nan 0.000 0.422 200 H N 4.016 123.006 119.070 -0.132 0.000 2.620 200 H HA 0.391 4.943 4.556 -0.008 0.000 0.313 200 H C -0.740 174.738 175.328 0.250 0.000 1.075 200 H CA -0.416 55.685 56.048 0.088 0.000 1.397 200 H CB 1.126 30.879 29.762 -0.014 0.000 1.446 200 H HN 0.576 nan 8.280 nan 0.000 0.493 201 c N 4.311 123.166 118.600 0.425 0.000 2.441 201 c HA 0.182 4.748 4.570 -0.007 0.000 0.318 201 c C 0.290 174.506 174.090 0.211 0.000 1.222 201 c CA -0.934 55.535 56.329 0.233 0.000 1.474 201 c CB 1.137 43.529 42.510 -0.197 0.000 2.125 201 c HN 0.631 nan 8.230 nan 0.000 0.479 202 L N 4.534 125.774 121.223 0.028 0.000 2.315 202 L HA 0.624 4.960 4.340 -0.007 0.000 0.283 202 L C -0.513 176.270 176.870 -0.145 0.000 1.089 202 L CA 0.649 55.281 54.840 -0.347 0.000 0.833 202 L CB 0.439 42.165 42.059 -0.556 0.000 1.170 202 L HN 0.555 nan 8.230 nan 0.000 0.442 203 V N 5.503 125.361 119.914 -0.094 0.000 2.525 203 V HA 0.389 4.504 4.120 -0.007 0.000 0.299 203 V C -0.136 175.940 176.094 -0.030 0.000 1.034 203 V CA -0.962 61.320 62.300 -0.031 0.000 0.863 203 V CB 1.496 33.348 31.823 0.049 0.000 0.999 203 V HN 0.797 nan 8.190 nan 0.000 0.423 204 N N 3.959 122.640 118.700 -0.033 0.000 2.714 204 N HA -0.213 4.523 4.740 -0.007 0.000 0.253 204 N C 1.240 176.727 175.510 -0.038 0.000 1.024 204 N CA 1.681 54.716 53.050 -0.026 0.000 0.726 204 N CB -0.924 37.560 38.487 -0.006 0.000 0.908 204 N HN 1.588 nan 8.380 nan 0.000 0.542 205 G N -1.020 107.738 108.800 -0.070 0.000 2.212 205 G HA2 -0.362 3.593 3.960 -0.007 0.000 0.266 205 G HA3 -0.362 3.593 3.960 -0.007 0.000 0.266 205 G C -0.129 174.716 174.900 -0.093 0.000 0.978 205 G CA 0.875 45.928 45.100 -0.079 0.000 0.632 205 G HN 0.747 nan 8.290 nan 0.000 0.537 206 Q N -0.493 119.256 119.800 -0.086 0.000 2.340 206 Q HA 0.618 4.954 4.340 -0.007 0.000 0.268 206 Q C -1.117 174.866 176.000 -0.029 0.000 1.031 206 Q CA -1.059 54.727 55.803 -0.028 0.000 0.804 206 Q CB 1.176 29.932 28.738 0.031 0.000 1.286 206 Q HN 0.211 nan 8.270 nan 0.000 0.448 207 Y N 1.251 121.632 120.300 0.135 0.000 2.359 207 Y HA 0.517 5.060 4.550 -0.011 0.000 0.334 207 Y C 0.216 176.259 175.900 0.238 0.000 1.058 207 Y CA 0.131 58.365 58.100 0.223 0.000 1.244 207 Y CB 1.617 40.247 38.460 0.284 0.000 1.187 207 Y HN 0.664 nan 8.280 nan 0.000 0.510 208 A N 2.590 125.668 122.820 0.431 0.000 2.413 208 A HA 0.711 5.027 4.320 -0.007 0.000 0.307 208 A C -1.332 176.462 177.584 0.349 0.000 1.087 208 A CA -0.820 51.407 52.037 0.317 0.000 0.750 208 A CB 1.020 20.132 19.000 0.187 0.000 1.296 208 A HN 0.463 nan 8.150 nan 0.000 0.423 209 V N 3.673 123.701 119.914 0.189 0.000 2.338 209 V HA 0.119 4.235 4.120 -0.007 0.000 0.255 209 V C 0.892 176.991 176.094 0.008 0.000 1.082 209 V CA 0.112 62.462 62.300 0.084 0.000 0.951 209 V CB -0.653 31.195 31.823 0.041 0.000 1.102 209 V HN 1.000 nan 8.190 nan 0.000 0.489 210 H N 3.084 122.126 119.070 -0.046 0.000 2.544 210 H HA 0.236 4.788 4.556 -0.007 0.000 0.269 210 H C 1.110 176.391 175.328 -0.078 0.000 0.970 210 H CA 0.732 56.749 56.048 -0.051 0.000 1.219 210 H CB 1.237 30.957 29.762 -0.070 0.000 1.421 210 H HN 0.686 nan 8.280 nan 0.000 0.555 211 G N 0.261 109.036 108.800 -0.043 0.000 2.619 211 G HA2 0.446 4.402 3.960 -0.007 0.000 0.296 211 G HA3 0.446 4.402 3.960 -0.007 0.000 0.296 211 G C -1.413 173.527 174.900 0.067 0.000 1.334 211 G CA -0.368 44.719 45.100 -0.023 0.000 0.934 211 G HN -0.014 nan 8.290 nan 0.000 0.476 212 V N 1.270 121.290 119.914 0.177 0.000 2.376 212 V HA 0.316 4.432 4.120 -0.007 0.000 0.287 212 V C 0.427 176.635 176.094 0.190 0.000 1.015 212 V CA -0.686 61.694 62.300 0.134 0.000 0.834 212 V CB 1.196 33.033 31.823 0.024 0.000 1.001 212 V HN 0.835 nan 8.190 nan 0.000 0.428 213 T N 3.477 118.157 114.554 0.210 0.000 2.800 213 T HA 0.016 4.362 4.350 -0.007 0.000 0.283 213 T C 1.034 175.675 174.700 -0.099 0.000 0.999 213 T CA 1.116 63.150 62.100 -0.111 0.000 1.176 213 T CB 0.779 69.607 68.868 -0.066 0.000 0.973 213 T HN 0.832 nan 8.240 nan 0.000 0.519 214 S N 2.420 117.980 115.700 -0.233 0.000 3.066 214 S HA 0.511 4.976 4.470 -0.007 0.000 0.235 214 S C -0.160 174.472 174.600 0.055 0.000 0.995 214 S CA -0.358 57.859 58.200 0.029 0.000 0.835 214 S CB 0.242 63.485 63.200 0.071 0.000 0.814 214 S HN 0.685 nan 8.310 nan 0.000 0.594 215 F N 0.151 119.947 119.950 -0.255 0.000 2.745 215 F HA 0.746 5.269 4.527 -0.007 0.000 0.316 215 F C -0.118 175.583 175.800 -0.165 0.000 1.155 215 F CA -0.536 57.337 58.000 -0.212 0.000 0.937 215 F CB 1.169 40.038 39.000 -0.220 0.000 1.361 215 F HN 0.087 nan 8.300 nan 0.000 0.472 216 V N -0.477 119.575 119.914 0.230 0.000 5.704 216 V HA 0.510 4.625 4.120 -0.007 0.000 0.094 216 V C 1.012 177.475 176.094 0.615 0.000 0.856 216 V CA 0.196 62.685 62.300 0.317 0.000 1.342 216 V CB 0.400 32.320 31.823 0.162 0.000 2.430 216 V HN 0.972 nan 8.190 nan 0.000 0.384 217 R N 0.270 120.863 120.500 0.155 0.000 2.373 217 R HA 0.486 4.822 4.340 -0.007 0.000 0.221 217 R C 1.622 177.948 176.300 0.045 0.000 0.893 217 R CA 0.257 56.409 56.100 0.088 0.000 1.049 217 R CB -0.071 30.266 30.300 0.062 0.000 1.119 217 R HN 0.537 nan 8.270 nan 0.000 0.535 218 L N 0.937 122.174 121.223 0.023 0.000 2.558 218 L HA 0.327 4.662 4.340 -0.007 0.000 0.225 218 L C 0.568 177.442 176.870 0.007 0.000 1.128 218 L CA 0.478 55.316 54.840 -0.004 0.000 0.868 218 L CB 0.181 42.215 42.059 -0.041 0.000 1.006 218 L HN 0.522 nan 8.230 nan 0.000 0.454 219 G N -2.285 106.533 108.800 0.031 0.000 2.347 219 G HA2 -0.093 3.863 3.960 -0.007 0.000 0.321 219 G HA3 -0.093 3.863 3.960 -0.007 0.000 0.321 219 G C -0.455 174.475 174.900 0.051 0.000 1.412 219 G CA -0.650 44.470 45.100 0.034 0.000 0.990 219 G HN -0.194 nan 8.290 nan 0.000 0.637 220 c N 0.118 118.746 118.600 0.047 0.000 2.511 220 c HA 0.472 5.038 4.570 -0.007 0.000 0.300 220 c C 0.789 174.904 174.090 0.042 0.000 1.436 220 c CA 0.773 57.132 56.329 0.051 0.000 1.628 220 c CB -2.532 40.004 42.510 0.043 0.000 1.599 220 c HN 1.202 nan 8.230 nan 0.000 0.599 221 V N -0.892 119.012 119.914 -0.016 0.000 2.402 221 V HA -0.016 4.100 4.120 -0.007 0.000 0.262 221 V C -0.057 175.982 176.094 -0.093 0.000 1.828 221 V CA -0.646 61.618 62.300 -0.060 0.000 0.730 221 V CB -0.448 31.323 31.823 -0.086 0.000 1.288 221 V HN 0.262 nan 8.190 nan 0.000 0.484 222 T N 5.834 120.324 114.554 -0.107 0.000 2.902 222 T HA 0.358 4.703 4.350 -0.007 0.000 0.301 222 T C 0.984 175.533 174.700 -0.251 0.000 1.012 222 T CA 0.929 62.947 62.100 -0.137 0.000 1.151 222 T CB 0.142 68.939 68.868 -0.119 0.000 0.946 222 T HN 0.855 nan 8.240 nan 0.000 0.542 223 R N 0.479 120.790 120.500 -0.315 0.000 3.936 223 R HA -0.120 4.216 4.340 -0.007 0.000 0.366 223 R C -0.384 175.612 176.300 -0.507 0.000 1.158 223 R CA 0.721 56.420 56.100 -0.669 0.000 0.969 223 R CB -0.657 29.113 30.300 -0.883 0.000 1.504 223 R HN 0.364 nan 8.270 nan 0.000 0.538 224 K N 0.356 120.583 120.400 -0.289 0.000 2.954 224 K HA 0.254 4.570 4.320 -0.007 0.000 0.171 224 K C -2.457 174.226 176.600 0.139 0.000 1.079 224 K CA -1.637 54.448 56.287 -0.337 0.000 0.908 224 K CB 1.397 33.629 32.500 -0.447 0.000 1.142 224 K HN 0.083 nan 8.250 nan 0.000 0.613 225 P HA -0.022 nan 4.420 nan 0.000 0.269 225 P C -0.145 177.325 177.300 0.284 0.000 1.217 225 P CA 0.031 63.303 63.100 0.286 0.000 0.783 225 P CB 0.477 32.349 31.700 0.288 0.000 0.898 226 T N 0.888 115.505 114.554 0.106 0.000 2.930 226 T HA 0.190 4.536 4.350 -0.007 0.000 0.306 226 T C 0.282 174.778 174.700 -0.340 0.000 1.045 226 T CA -0.049 61.962 62.100 -0.148 0.000 1.134 226 T CB 0.053 68.800 68.868 -0.202 0.000 0.961 226 T HN 0.115 nan 8.240 nan 0.000 0.545 227 V N 4.277 123.715 119.914 -0.794 0.000 2.459 227 V HA 0.595 4.711 4.120 -0.007 0.000 0.295 227 V C -0.656 174.908 176.094 -0.883 0.000 1.029 227 V CA -0.781 60.995 62.300 -0.874 0.000 0.874 227 V CB 0.927 31.746 31.823 -1.674 0.000 0.985 227 V HN 0.702 nan 8.190 nan 0.000 0.438 228 F N 0.548 120.318 119.950 -0.300 0.000 2.561 228 F HA 0.544 5.067 4.527 -0.007 0.000 0.321 228 F C 0.717 176.454 175.800 -0.105 0.000 1.065 228 F CA -0.866 57.034 58.000 -0.167 0.000 0.934 228 F CB 1.629 40.561 39.000 -0.112 0.000 1.215 228 F HN 0.297 nan 8.300 nan 0.000 0.471 229 T N 1.602 116.228 114.554 0.119 0.000 2.870 229 T HA 0.157 4.503 4.350 -0.007 0.000 0.300 229 T C 0.207 174.988 174.700 0.135 0.000 0.989 229 T CA -0.383 61.763 62.100 0.077 0.000 1.139 229 T CB 0.236 69.079 68.868 -0.043 0.000 0.920 229 T HN 0.474 nan 8.240 nan 0.000 0.537 230 R N 3.726 124.326 120.500 0.166 0.000 2.291 230 R HA 0.197 4.533 4.340 -0.007 0.000 0.333 230 R C 1.053 177.481 176.300 0.214 0.000 1.082 230 R CA -0.266 55.921 56.100 0.145 0.000 0.948 230 R CB -0.155 30.193 30.300 0.080 0.000 1.009 230 R HN 0.520 nan 8.270 nan 0.000 0.460 231 V N 3.082 123.087 119.914 0.151 0.000 2.324 231 V HA -0.322 3.794 4.120 -0.007 0.000 0.250 231 V C 2.196 178.373 176.094 0.140 0.000 1.060 231 V CA 2.375 64.770 62.300 0.160 0.000 1.042 231 V CB -0.551 31.304 31.823 0.054 0.000 0.650 231 V HN 0.952 nan 8.190 nan 0.000 0.450 232 S N 0.800 116.524 115.700 0.039 0.000 2.500 232 S HA -0.043 4.423 4.470 -0.007 0.000 0.239 232 S C 1.745 176.330 174.600 -0.025 0.000 0.989 232 S CA 1.108 59.305 58.200 -0.005 0.000 0.951 232 S CB -0.371 62.812 63.200 -0.029 0.000 0.759 232 S HN 0.621 nan 8.310 nan 0.000 0.523 233 A N -0.381 122.400 122.820 -0.065 0.000 2.275 233 A HA 0.412 4.728 4.320 -0.007 0.000 0.212 233 A C 0.728 177.985 177.584 -0.545 0.000 1.201 233 A CA -0.039 51.807 52.037 -0.318 0.000 0.843 233 A CB -0.307 18.415 19.000 -0.463 0.000 0.873 233 A HN 0.625 nan 8.150 nan 0.000 0.492 234 Y N -1.082 119.272 120.300 0.091 0.000 2.719 234 Y HA 0.275 4.819 4.550 -0.008 0.000 0.251 234 Y C 1.412 177.446 175.900 0.225 0.000 1.159 234 Y CA -0.938 57.285 58.100 0.206 0.000 1.166 234 Y CB 0.277 38.872 38.460 0.225 0.000 1.219 234 Y HN 0.127 nan 8.280 nan 0.000 0.551 235 I N -0.557 120.127 120.570 0.190 0.000 2.163 235 I HA -0.271 3.894 4.170 -0.007 0.000 0.243 235 I C 2.064 178.241 176.117 0.101 0.000 1.085 235 I CA 1.429 62.801 61.300 0.120 0.000 1.347 235 I CB -1.136 36.892 38.000 0.046 0.000 1.044 235 I HN 0.146 nan 8.210 nan 0.000 0.408 236 S N -0.211 115.550 115.700 0.101 0.000 2.382 236 S HA -0.230 4.236 4.470 -0.007 0.000 0.228 236 S C 1.679 176.332 174.600 0.088 0.000 1.027 236 S CA 1.276 59.516 58.200 0.067 0.000 0.991 236 S CB -0.487 62.751 63.200 0.063 0.000 0.823 236 S HN 0.592 nan 8.310 nan 0.000 0.469 237 W N 2.330 123.661 121.300 0.051 0.000 2.355 237 W HA -0.072 4.585 4.660 -0.006 0.000 0.309 237 W C 1.705 178.220 176.519 -0.006 0.000 1.206 237 W CA 1.042 58.424 57.345 0.061 0.000 1.284 237 W CB -0.570 29.036 29.460 0.243 0.000 1.145 237 W HN 0.184 nan 8.180 nan 0.000 0.502 238 I N 1.092 121.657 120.570 -0.009 0.000 2.163 238 I HA -0.408 3.758 4.170 -0.007 0.000 0.243 238 I C 2.173 178.047 176.117 -0.404 0.000 1.085 238 I CA 1.695 62.817 61.300 -0.297 0.000 1.347 238 I CB -0.822 37.161 38.000 -0.029 0.000 1.044 238 I HN 0.060 nan 8.210 nan 0.000 0.408 239 N N 1.005 119.565 118.700 -0.232 0.000 2.166 239 N HA -0.156 4.579 4.740 -0.007 0.000 0.186 239 N C 1.560 176.903 175.510 -0.279 0.000 1.019 239 N CA 1.176 54.089 53.050 -0.227 0.000 0.856 239 N CB -0.620 37.793 38.487 -0.123 0.000 0.993 239 N HN 0.372 nan 8.380 nan 0.000 0.426 240 N N 0.631 119.159 118.700 -0.288 0.000 2.166 240 N HA -0.071 4.664 4.740 -0.007 0.000 0.186 240 N C 1.851 177.131 175.510 -0.384 0.000 1.019 240 N CA 0.526 53.408 53.050 -0.280 0.000 0.856 240 N CB -0.403 37.943 38.487 -0.235 0.000 0.993 240 N HN 0.052 nan 8.380 nan 0.000 0.426 241 V N 1.607 121.153 119.914 -0.614 0.000 2.358 241 V HA -0.121 3.995 4.120 -0.007 0.000 0.246 241 V C 2.240 177.952 176.094 -0.638 0.000 1.047 241 V CA 1.090 62.988 62.300 -0.669 0.000 1.035 241 V CB -0.319 30.902 31.823 -1.003 0.000 0.658 241 V HN 0.211 nan 8.190 nan 0.000 0.452 242 I N 0.507 120.626 120.570 -0.753 0.000 2.252 242 I HA -0.191 3.975 4.170 -0.007 0.000 0.245 242 I C 2.652 178.581 176.117 -0.313 0.000 1.102 242 I CA 1.414 62.266 61.300 -0.747 0.000 1.385 242 I CB -0.592 36.987 38.000 -0.702 0.000 1.064 242 I HN 0.280 nan 8.210 nan 0.000 0.414 243 A N 0.069 122.737 122.820 -0.254 0.000 1.930 243 A HA -0.160 4.155 4.320 -0.007 0.000 0.217 243 A C 2.390 179.916 177.584 -0.097 0.000 1.175 243 A CA 1.828 53.781 52.037 -0.139 0.000 0.627 243 A CB -0.615 18.307 19.000 -0.129 0.000 0.815 243 A HN 0.368 nan 8.150 nan 0.000 0.443 244 S N 0.163 115.788 115.700 -0.126 0.000 2.547 244 S HA -0.066 4.399 4.470 -0.007 0.000 0.235 244 S C 0.993 175.588 174.600 -0.008 0.000 0.980 244 S CA 0.381 58.538 58.200 -0.072 0.000 0.941 244 S CB -0.686 62.456 63.200 -0.096 0.000 0.763 244 S HN 0.750 nan 8.310 nan 0.000 0.532 245 N N 0.000 118.712 118.700 0.021 0.000 1.763 245 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 245 N CA 0.000 53.131 53.050 0.135 0.000 0.885 245 N CB 0.000 38.542 38.487 0.092 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667