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 1ucg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP TVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVQVVAcFA QDGSTLIDcT RDTcGANFIF 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.464 32.600 -0.227 0.000 1.302 2 D N -0.086 120.255 120.400 -0.099 0.000 2.500 2 D HA 0.397 5.043 4.640 0.010 0.000 0.217 2 D C -0.137 176.154 176.300 -0.014 0.000 1.159 2 D CA 0.541 54.519 54.000 -0.037 0.000 0.828 2 D CB 0.599 41.391 40.800 -0.013 0.000 1.039 2 D HN 0.993 nan 8.370 nan 0.000 0.512 3 S N -1.791 113.854 115.700 -0.092 0.000 2.663 3 S HA 0.621 5.097 4.470 0.010 0.000 0.264 3 S C -1.646 172.879 174.600 -0.125 0.000 1.112 3 S CA -1.193 57.016 58.200 0.014 0.000 0.823 3 S CB 0.511 63.795 63.200 0.140 0.000 1.111 3 S HN -0.010 nan 8.310 nan 0.000 0.476 4 F N -0.091 120.007 119.950 0.247 0.000 2.576 4 F HA 0.709 5.240 4.527 0.007 0.000 0.313 4 F C -1.237 174.830 175.800 0.444 0.000 1.078 4 F CA -0.418 57.742 58.000 0.268 0.000 0.921 4 F CB 1.675 40.782 39.000 0.178 0.000 1.232 4 F HN 0.597 nan 8.300 nan 0.000 0.459 5 W N 3.680 125.152 121.300 0.288 0.000 2.361 5 W HA 0.374 5.039 4.660 0.009 0.000 0.314 5 W C -1.090 175.404 176.519 -0.042 0.000 1.041 5 W CA -1.522 55.874 57.345 0.084 0.000 1.241 5 W CB 1.188 30.656 29.460 0.013 0.000 1.279 5 W HN 0.174 nan 8.180 nan 0.000 0.436 6 F N 5.442 125.362 119.950 -0.050 0.000 2.350 6 F HA 0.555 5.087 4.527 0.009 0.000 0.365 6 F C -0.584 174.954 175.800 -0.438 0.000 1.122 6 F CA -1.287 56.542 58.000 -0.285 0.000 1.139 6 F CB 0.412 39.283 39.000 -0.214 0.000 1.220 6 F HN -0.087 nan 8.300 nan 0.000 0.499 7 V N 6.777 126.081 119.914 -1.018 0.000 2.370 7 V HA 0.366 4.492 4.120 0.010 0.000 0.279 7 V C -0.282 175.293 176.094 -0.865 0.000 1.029 7 V CA -0.635 61.099 62.300 -0.943 0.000 0.870 7 V CB 1.182 32.324 31.823 -1.136 0.000 0.984 7 V HN 0.655 nan 8.190 nan 0.000 0.451 8 Q N 4.029 123.459 119.800 -0.616 0.000 2.309 8 Q HA 0.562 4.908 4.340 0.010 0.000 0.264 8 Q C -0.629 175.426 176.000 0.092 0.000 1.008 8 Q CA -0.661 54.967 55.803 -0.291 0.000 0.853 8 Q CB 2.642 31.237 28.738 -0.239 0.000 1.314 8 Q HN 0.868 nan 8.270 nan 0.000 0.448 9 Q N 1.035 120.967 119.800 0.221 0.000 2.348 9 Q HA 0.387 4.733 4.340 0.010 0.000 0.271 9 Q C -1.193 174.951 176.000 0.240 0.000 1.067 9 Q CA -0.861 55.090 55.803 0.248 0.000 0.839 9 Q CB 2.054 30.858 28.738 0.110 0.000 1.354 9 Q HN 0.731 nan 8.270 nan 0.000 0.447 10 W N 4.030 125.253 121.300 -0.128 0.000 2.288 10 W HA 0.268 4.934 4.660 0.011 0.000 0.325 10 W C -2.504 173.926 176.519 -0.148 0.000 1.019 10 W CA -2.397 54.720 57.345 -0.380 0.000 1.403 10 W CB 1.277 30.549 29.460 -0.314 0.000 1.226 10 W HN 0.667 nan 8.180 nan 0.000 0.391 11 P HA -0.237 nan 4.420 nan 0.000 0.217 11 P C -1.483 175.531 177.300 -0.477 0.000 1.162 11 P CA 2.774 65.617 63.100 -0.429 0.000 0.901 11 P CB -0.728 30.730 31.700 -0.403 0.000 0.793 12 P HA -0.196 nan 4.420 nan 0.000 0.216 12 P C 1.463 178.628 177.300 -0.226 0.000 1.153 12 P CA 2.296 65.098 63.100 -0.496 0.000 0.858 12 P CB -0.661 30.679 31.700 -0.601 0.000 0.789 13 A N -0.872 121.882 122.820 -0.111 0.000 1.897 13 A HA -0.122 4.204 4.320 0.010 0.000 0.215 13 A C 2.308 180.007 177.584 0.192 0.000 1.181 13 A CA 1.587 53.717 52.037 0.155 0.000 0.620 13 A CB -1.634 17.635 19.000 0.447 0.000 0.821 13 A HN 0.012 nan 8.150 nan 0.000 0.443 14 V N -0.870 119.095 119.914 0.083 0.000 2.407 14 V HA -0.319 3.807 4.120 0.010 0.000 0.248 14 V C 2.609 178.752 176.094 0.081 0.000 1.055 14 V CA 2.001 64.346 62.300 0.074 0.000 1.049 14 V CB -1.121 30.679 31.823 -0.038 0.000 0.662 14 V HN 0.701 nan 8.190 nan 0.000 0.455 15 c N 0.715 119.302 118.600 -0.022 0.000 2.425 15 c HA -0.124 4.452 4.570 0.010 0.000 0.277 15 c C 3.264 177.329 174.090 -0.041 0.000 1.280 15 c CA 1.358 57.656 56.329 -0.051 0.000 1.744 15 c CB -1.086 41.359 42.510 -0.109 0.000 1.989 15 c HN 0.791 nan 8.230 nan 0.000 0.491 16 S N 0.301 115.959 115.700 -0.069 0.000 2.419 16 S HA -0.137 4.339 4.470 0.010 0.000 0.235 16 S C 1.353 175.778 174.600 -0.292 0.000 1.019 16 S CA 1.467 59.532 58.200 -0.224 0.000 0.982 16 S CB -0.779 62.176 63.200 -0.408 0.000 0.789 16 S HN 0.576 nan 8.310 nan 0.000 0.490 17 F N 1.595 121.479 119.950 -0.110 0.000 2.710 17 F HA 0.318 4.851 4.527 0.010 0.000 0.298 17 F C 1.639 177.406 175.800 -0.054 0.000 1.137 17 F CA 0.041 57.999 58.000 -0.070 0.000 1.444 17 F CB -0.124 38.850 39.000 -0.043 0.000 1.111 17 F HN 0.304 nan 8.300 nan 0.000 0.580 18 Q N 1.581 121.424 119.800 0.073 0.000 2.566 18 Q HA 0.112 4.458 4.340 0.010 0.000 0.221 18 Q C 0.273 176.261 176.000 -0.019 0.000 1.195 18 Q CA -0.094 55.722 55.803 0.022 0.000 0.967 18 Q CB 0.162 28.897 28.738 -0.005 0.000 1.337 18 Q HN 0.287 nan 8.270 nan 0.000 0.553 19 K N 0.982 121.370 120.400 -0.019 0.000 2.476 19 K HA 0.087 4.413 4.320 0.010 0.000 0.196 19 K C 0.101 176.685 176.600 -0.026 0.000 1.025 19 K CA 0.014 56.279 56.287 -0.035 0.000 1.138 19 K CB 0.615 33.092 32.500 -0.039 0.000 0.860 19 K HN 0.152 nan 8.250 nan 0.000 0.515 20 S N 0.895 116.583 115.700 -0.021 0.000 2.406 20 S HA 0.537 5.013 4.470 0.010 0.000 0.224 20 S C -0.188 174.396 174.600 -0.026 0.000 1.426 20 S CA -0.015 58.173 58.200 -0.020 0.000 1.179 20 S CB 0.182 63.374 63.200 -0.013 0.000 1.042 20 S HN 0.565 nan 8.310 nan 0.000 0.479 21 G N 2.411 111.193 108.800 -0.030 0.000 2.422 21 G HA2 0.000 3.966 3.960 0.010 0.000 0.607 21 G HA3 0.000 3.966 3.960 0.010 0.000 0.607 21 G C -0.281 174.595 174.900 -0.040 0.000 1.270 21 G CA -0.351 44.729 45.100 -0.033 0.000 0.992 21 G HN 1.457 nan 8.290 nan 0.000 0.499 22 S N -2.050 113.624 115.700 -0.043 0.000 2.686 22 S HA 0.731 5.207 4.470 0.010 0.000 0.270 22 S C 0.033 174.598 174.600 -0.058 0.000 1.194 22 S CA 0.115 58.286 58.200 -0.049 0.000 0.990 22 S CB 1.748 64.921 63.200 -0.045 0.000 1.029 22 S HN 2.253 nan 8.310 nan 0.000 0.560 23 c N 1.725 120.285 118.600 -0.066 0.000 2.947 23 c HA 0.541 5.117 4.570 0.010 0.000 0.401 23 c C -2.100 171.939 174.090 -0.085 0.000 1.019 23 c CA -0.968 55.313 56.329 -0.079 0.000 1.230 23 c CB 0.663 43.124 42.510 -0.082 0.000 1.644 23 c HN 0.850 nan 8.230 nan 0.000 0.523 24 P HA 0.039 nan 4.420 nan 0.000 0.216 24 P C 1.606 178.844 177.300 -0.103 0.000 1.153 24 P CA 1.822 64.872 63.100 -0.084 0.000 0.848 24 P CB 0.121 31.774 31.700 -0.077 0.000 0.787 25 G N -0.331 108.393 108.800 -0.127 0.000 2.562 25 G HA2 -0.309 3.657 3.960 0.010 0.000 0.223 25 G HA3 -0.309 3.657 3.960 0.010 0.000 0.223 25 G C 1.618 176.393 174.900 -0.208 0.000 1.102 25 G CA 1.241 46.238 45.100 -0.171 0.000 0.742 25 G HN 0.228 nan 8.290 nan 0.000 0.587 26 S N 0.319 115.920 115.700 -0.165 0.000 2.399 26 S HA -0.043 4.433 4.470 0.010 0.000 0.231 26 S C 2.421 176.932 174.600 -0.148 0.000 1.022 26 S CA 1.128 59.231 58.200 -0.162 0.000 0.983 26 S CB -0.292 62.839 63.200 -0.115 0.000 0.803 26 S HN 0.566 nan 8.310 nan 0.000 0.480 27 G N 0.715 109.443 108.800 -0.119 0.000 2.551 27 G HA2 0.183 4.149 3.960 0.010 0.000 0.216 27 G HA3 0.183 4.149 3.960 0.010 0.000 0.216 27 G C 0.371 175.210 174.900 -0.102 0.000 1.137 27 G CA -0.116 44.929 45.100 -0.091 0.000 0.798 27 G HN 0.351 nan 8.290 nan 0.000 0.536 28 L N 0.821 121.961 121.223 -0.139 0.000 2.331 28 L HA 0.423 4.769 4.340 0.010 0.000 0.278 28 L C 0.967 177.686 176.870 -0.251 0.000 1.106 28 L CA -0.527 54.227 54.840 -0.143 0.000 0.824 28 L CB 1.256 43.235 42.059 -0.133 0.000 1.142 28 L HN -0.037 nan 8.230 nan 0.000 0.443 29 R N 1.190 121.591 120.500 -0.164 0.000 2.662 29 R HA 0.250 4.596 4.340 0.010 0.000 0.396 29 R C -0.335 175.992 176.300 0.045 0.000 1.096 29 R CA -0.011 55.985 56.100 -0.173 0.000 1.081 29 R CB 0.950 31.234 30.300 -0.025 0.000 1.382 29 R HN 0.659 nan 8.270 nan 0.000 0.580 30 T N -1.133 113.454 114.554 0.056 0.000 2.864 30 T HA 0.495 4.851 4.350 0.010 0.000 0.299 30 T C -1.013 173.890 174.700 0.339 0.000 1.166 30 T CA -0.470 61.834 62.100 0.340 0.000 1.007 30 T CB 0.926 69.948 68.868 0.258 0.000 1.219 30 T HN -0.028 nan 8.240 nan 0.000 0.506 31 F N 2.856 123.077 119.950 0.452 0.000 2.495 31 F HA 0.398 4.933 4.527 0.013 0.000 0.365 31 F C 1.519 177.434 175.800 0.193 0.000 1.090 31 F CA 0.326 58.542 58.000 0.361 0.000 1.235 31 F CB 1.027 40.193 39.000 0.277 0.000 1.119 31 F HN 0.588 nan 8.300 nan 0.000 0.562 32 T N 1.603 116.334 114.554 0.295 0.000 2.930 32 T HA 0.654 5.010 4.350 0.010 0.000 0.290 32 T C -0.278 174.465 174.700 0.072 0.000 1.052 32 T CA -0.992 61.222 62.100 0.190 0.000 1.017 32 T CB 1.359 70.337 68.868 0.183 0.000 1.137 32 T HN 0.333 nan 8.240 nan 0.000 0.511 33 I N 1.812 122.339 120.570 -0.071 0.000 2.556 33 I HA 0.142 4.318 4.170 0.010 0.000 0.284 33 I C 1.597 177.524 176.117 -0.317 0.000 1.114 33 I CA -0.270 60.752 61.300 -0.465 0.000 1.418 33 I CB 0.599 38.015 38.000 -0.974 0.000 1.394 33 I HN 0.884 nan 8.210 nan 0.000 0.552 34 H N 5.056 123.914 119.070 -0.353 0.000 2.361 34 H HA 0.315 4.877 4.556 0.010 0.000 0.308 34 H C 0.760 176.101 175.328 0.022 0.000 1.053 34 H CA 0.441 56.542 56.048 0.089 0.000 1.377 34 H CB 0.770 30.560 29.762 0.046 0.000 1.434 34 H HN 0.704 nan 8.280 nan 0.000 0.548 35 G N 0.234 108.837 108.800 -0.327 0.000 2.356 35 G HA2 0.324 4.290 3.960 0.010 0.000 0.294 35 G HA3 0.324 4.290 3.960 0.010 0.000 0.294 35 G C -2.359 172.243 174.900 -0.496 0.000 1.423 35 G CA -0.670 44.306 45.100 -0.206 0.000 0.806 35 G HN 0.228 nan 8.290 nan 0.000 0.527 36 L N 0.659 121.841 121.223 -0.069 0.000 2.294 36 L HA 0.808 5.154 4.340 0.010 0.000 0.283 36 L C -1.404 175.730 176.870 0.441 0.000 1.015 36 L CA -1.227 53.623 54.840 0.016 0.000 0.831 36 L CB 0.532 42.451 42.059 -0.233 0.000 1.217 36 L HN 0.495 nan 8.230 nan 0.000 0.420 37 W N 6.559 127.945 121.300 0.144 0.000 2.294 37 W HA 0.483 5.149 4.660 0.011 0.000 0.314 37 W C -2.341 174.269 176.519 0.151 0.000 1.044 37 W CA -3.243 54.144 57.345 0.070 0.000 1.284 37 W CB 0.626 29.988 29.460 -0.164 0.000 1.231 37 W HN 0.415 nan 8.180 nan 0.000 0.419 38 P HA 0.040 nan 4.420 nan 0.000 0.268 38 P C -0.060 177.159 177.300 -0.136 0.000 1.205 38 P CA 0.339 63.370 63.100 -0.115 0.000 0.771 38 P CB 0.900 32.525 31.700 -0.125 0.000 0.858 39 Q N 1.808 121.468 119.800 -0.234 0.000 2.399 39 Q HA 0.576 4.922 4.340 0.010 0.000 0.276 39 Q C -0.921 174.973 176.000 -0.177 0.000 1.098 39 Q CA -0.694 54.974 55.803 -0.225 0.000 0.827 39 Q CB 2.469 31.058 28.738 -0.248 0.000 1.386 39 Q HN 0.250 nan 8.270 nan 0.000 0.443 40 Q N -0.224 119.485 119.800 -0.151 0.000 2.334 40 Q HA 0.292 4.638 4.340 0.010 0.000 0.249 40 Q C -1.217 174.732 176.000 -0.084 0.000 0.909 40 Q CA -0.091 55.648 55.803 -0.106 0.000 0.823 40 Q CB 1.038 29.715 28.738 -0.102 0.000 1.353 40 Q HN 0.675 nan 8.270 nan 0.000 0.433 41 S N 3.059 118.726 115.700 -0.054 0.000 3.581 41 S HA -0.137 4.339 4.470 0.010 0.000 0.354 41 S C 0.916 175.494 174.600 -0.037 0.000 1.059 41 S CA 1.625 59.804 58.200 -0.035 0.000 1.060 41 S CB -1.758 61.421 63.200 -0.035 0.000 0.908 41 S HN 1.842 nan 8.310 nan 0.000 0.475 42 G N -0.554 108.220 108.800 -0.044 0.000 2.176 42 G HA2 -0.246 3.720 3.960 0.010 0.000 0.253 42 G HA3 -0.246 3.720 3.960 0.010 0.000 0.253 42 G C 0.106 174.934 174.900 -0.120 0.000 0.979 42 G CA 0.629 45.705 45.100 -0.040 0.000 0.641 42 G HN 1.782 nan 8.290 nan 0.000 0.530 43 T N -1.643 112.816 114.554 -0.159 0.000 2.887 43 T HA 0.723 5.079 4.350 0.010 0.000 0.288 43 T C 0.011 174.554 174.700 -0.261 0.000 1.021 43 T CA 0.227 62.207 62.100 -0.200 0.000 1.000 43 T CB 2.101 70.889 68.868 -0.134 0.000 1.034 43 T HN 0.477 nan 8.240 nan 0.000 0.467 44 S N 2.141 117.661 115.700 -0.299 0.000 2.528 44 S HA 0.338 4.814 4.470 0.010 0.000 0.277 44 S C 0.225 174.705 174.600 -0.199 0.000 1.297 44 S CA -0.740 57.297 58.200 -0.271 0.000 1.052 44 S CB -0.190 62.839 63.200 -0.285 0.000 0.917 44 S HN 0.538 nan 8.310 nan 0.000 0.492 45 L N 4.251 125.378 121.223 -0.161 0.000 2.319 45 L HA 0.397 4.743 4.340 0.010 0.000 0.280 45 L C 0.790 177.544 176.870 -0.193 0.000 1.099 45 L CA -0.328 54.417 54.840 -0.158 0.000 0.828 45 L CB 0.422 42.400 42.059 -0.136 0.000 1.150 45 L HN 0.686 nan 8.230 nan 0.000 0.442 46 T N -1.024 113.385 114.554 -0.241 0.000 2.906 46 T HA 0.366 4.722 4.350 0.010 0.000 0.295 46 T C 0.118 174.643 174.700 -0.291 0.000 1.075 46 T CA -0.927 60.962 62.100 -0.352 0.000 1.005 46 T CB 1.624 70.243 68.868 -0.414 0.000 1.136 46 T HN 0.554 nan 8.240 nan 0.000 0.498 47 N N -0.456 118.040 118.700 -0.339 0.000 2.714 47 N HA -0.148 4.598 4.740 0.010 0.000 0.252 47 N C -0.351 175.038 175.510 -0.202 0.000 1.014 47 N CA 0.432 53.329 53.050 -0.256 0.000 0.735 47 N CB -2.044 36.326 38.487 -0.196 0.000 0.924 47 N HN 0.788 nan 8.380 nan 0.000 0.540 48 c N 0.710 119.175 118.600 -0.224 0.000 2.527 48 c HA 0.306 4.882 4.570 0.010 0.000 0.396 48 c C -1.318 172.675 174.090 -0.160 0.000 1.289 48 c CA -1.016 55.207 56.329 -0.176 0.000 2.047 48 c CB 0.467 42.868 42.510 -0.181 0.000 2.568 48 c HN 0.279 nan 8.230 nan 0.000 0.573 49 P HA 0.454 nan 4.420 nan 0.000 0.271 49 P C 0.259 177.518 177.300 -0.068 0.000 1.216 49 P CA 0.841 63.897 63.100 -0.073 0.000 0.776 49 P CB 0.623 32.295 31.700 -0.046 0.000 0.881 50 G N 0.477 109.256 108.800 -0.035 0.000 2.494 50 G HA2 0.327 4.293 3.960 0.010 0.000 0.308 50 G HA3 0.327 4.293 3.960 0.010 0.000 0.308 50 G C -1.113 173.856 174.900 0.115 0.000 1.263 50 G CA -0.461 44.648 45.100 0.015 0.000 0.840 50 G HN 0.308 nan 8.290 nan 0.000 0.479 51 S N 1.817 117.659 115.700 0.237 0.000 2.562 51 S HA 0.457 4.933 4.470 0.010 0.000 0.281 51 S C -2.173 172.677 174.600 0.417 0.000 1.333 51 S CA -0.308 58.067 58.200 0.291 0.000 1.052 51 S CB 1.127 64.511 63.200 0.307 0.000 0.884 51 S HN 0.378 nan 8.310 nan 0.000 0.506 52 P HA 0.156 nan 4.420 nan 0.000 0.272 52 P C -0.387 177.116 177.300 0.339 0.000 1.223 52 P CA -0.538 62.742 63.100 0.300 0.000 0.784 52 P CB 0.319 32.121 31.700 0.171 0.000 0.923 53 F N 2.426 122.526 119.950 0.251 0.000 2.578 53 F HA 0.117 4.650 4.527 0.009 0.000 0.381 53 F C 0.375 176.159 175.800 -0.026 0.000 1.069 53 F CA 0.226 58.268 58.000 0.071 0.000 1.231 53 F CB -0.030 39.083 39.000 0.188 0.000 1.086 53 F HN 0.142 nan 8.300 nan 0.000 0.564 54 D N 6.613 126.521 120.400 -0.819 0.000 2.454 54 D HA 0.103 4.749 4.640 0.010 0.000 0.247 54 D C 0.858 176.602 176.300 -0.926 0.000 1.129 54 D CA -0.381 53.234 54.000 -0.641 0.000 0.877 54 D CB 0.815 41.397 40.800 -0.363 0.000 1.082 54 D HN 0.594 nan 8.370 nan 0.000 0.537 55 I N 3.431 123.525 120.570 -0.794 0.000 2.335 55 I HA -0.228 3.948 4.170 0.010 0.000 0.251 55 I C 2.219 178.147 176.117 -0.315 0.000 1.129 55 I CA 2.010 62.989 61.300 -0.535 0.000 1.402 55 I CB -0.189 37.727 38.000 -0.141 0.000 1.069 55 I HN 0.570 nan 8.210 nan 0.000 0.424 56 T N -2.491 111.916 114.554 -0.244 0.000 2.962 56 T HA -0.123 4.232 4.350 0.010 0.000 0.270 56 T C 1.827 176.446 174.700 -0.136 0.000 1.088 56 T CA 0.762 62.774 62.100 -0.146 0.000 1.127 56 T CB -0.349 68.454 68.868 -0.109 0.000 0.883 56 T HN 0.156 nan 8.240 nan 0.000 0.493 57 K N 1.512 121.783 120.400 -0.215 0.000 2.439 57 K HA 0.215 4.541 4.320 0.010 0.000 0.197 57 K C 1.758 178.320 176.600 -0.063 0.000 1.041 57 K CA 0.581 56.778 56.287 -0.149 0.000 0.970 57 K CB -0.253 32.118 32.500 -0.216 0.000 0.773 57 K HN 0.809 nan 8.250 nan 0.000 0.479 58 I N -2.581 117.874 120.570 -0.193 0.000 3.966 58 I HA 0.148 4.324 4.170 0.010 0.000 0.324 58 I C 1.258 177.210 176.117 -0.276 0.000 1.517 58 I CA -0.080 61.039 61.300 -0.301 0.000 1.117 58 I CB 0.370 38.027 38.000 -0.572 0.000 1.190 58 I HN -0.192 nan 8.210 nan 0.000 0.466 59 S N 1.638 117.296 115.700 -0.071 0.000 2.400 59 S HA -0.272 4.204 4.470 0.010 0.000 0.232 59 S C 2.013 176.605 174.600 -0.013 0.000 1.025 59 S CA 1.695 59.877 58.200 -0.031 0.000 0.993 59 S CB -1.048 62.158 63.200 0.010 0.000 0.808 59 S HN 0.777 nan 8.310 nan 0.000 0.478 60 H N 1.083 120.106 119.070 -0.078 0.000 2.559 60 H HA 0.248 4.810 4.556 0.010 0.000 0.273 60 H C 1.443 176.737 175.328 -0.056 0.000 1.000 60 H CA 0.611 56.627 56.048 -0.054 0.000 1.195 60 H CB -0.438 29.296 29.762 -0.047 0.000 1.368 60 H HN 0.457 nan 8.280 nan 0.000 0.592 61 L N 0.299 121.199 121.223 -0.537 0.000 2.693 61 L HA 0.117 4.463 4.340 0.010 0.000 0.235 61 L C 2.166 178.876 176.870 -0.266 0.000 1.127 61 L CA -0.074 54.517 54.840 -0.415 0.000 0.914 61 L CB 0.153 41.892 42.059 -0.533 0.000 1.193 61 L HN 0.079 nan 8.230 nan 0.000 0.502 62 Q N 0.575 120.260 119.800 -0.193 0.000 2.096 62 Q HA -0.253 4.093 4.340 0.010 0.000 0.208 62 Q C 2.447 178.462 176.000 0.026 0.000 0.993 62 Q CA 2.353 58.113 55.803 -0.072 0.000 0.862 62 Q CB -0.168 28.595 28.738 0.042 0.000 0.915 62 Q HN 0.640 nan 8.270 nan 0.000 0.416 63 S N 0.372 116.086 115.700 0.024 0.000 2.368 63 S HA -0.234 4.242 4.470 0.010 0.000 0.225 63 S C 1.849 176.489 174.600 0.067 0.000 1.030 63 S CA 1.315 59.550 58.200 0.059 0.000 0.999 63 S CB -0.302 62.925 63.200 0.044 0.000 0.844 63 S HN 0.375 nan 8.310 nan 0.000 0.459 64 Q N 0.783 120.598 119.800 0.026 0.000 2.123 64 Q HA 0.162 4.508 4.340 0.010 0.000 0.199 64 Q C 2.351 178.405 176.000 0.091 0.000 0.966 64 Q CA 1.238 57.069 55.803 0.047 0.000 0.845 64 Q CB -0.398 28.345 28.738 0.009 0.000 0.907 64 Q HN 0.538 nan 8.270 nan 0.000 0.439 65 L N 0.791 122.024 121.223 0.017 0.000 2.109 65 L HA -0.138 4.208 4.340 0.010 0.000 0.207 65 L C 1.867 178.978 176.870 0.402 0.000 1.086 65 L CA 0.564 55.433 54.840 0.049 0.000 0.760 65 L CB -0.366 41.288 42.059 -0.675 0.000 0.910 65 L HN 0.249 nan 8.230 nan 0.000 0.437 66 N N -0.432 118.497 118.700 0.381 0.000 2.309 66 N HA -0.122 4.624 4.740 0.010 0.000 0.182 66 N C 1.859 177.547 175.510 0.297 0.000 1.018 66 N CA 1.880 55.178 53.050 0.412 0.000 0.876 66 N CB -0.111 38.551 38.487 0.292 0.000 0.972 66 N HN 0.471 nan 8.380 nan 0.000 0.434 67 T N -2.467 112.231 114.554 0.239 0.000 3.040 67 T HA 0.220 4.575 4.350 0.010 0.000 0.252 67 T C 1.932 176.764 174.700 0.220 0.000 1.064 67 T CA 0.140 62.357 62.100 0.194 0.000 1.110 67 T CB -0.057 68.897 68.868 0.142 0.000 0.921 67 T HN 0.018 nan 8.240 nan 0.000 0.480 68 L N -2.021 119.358 121.223 0.260 0.000 2.470 68 L HA 0.401 4.747 4.340 0.010 0.000 0.219 68 L C 1.179 178.271 176.870 0.371 0.000 1.071 68 L CA 0.003 55.001 54.840 0.263 0.000 0.850 68 L CB 0.267 42.451 42.059 0.208 0.000 1.040 68 L HN 0.311 nan 8.230 nan 0.000 0.475 69 W N 3.065 124.546 121.300 0.302 0.000 1.513 69 W HA 0.334 5.001 4.660 0.012 0.000 0.311 69 W C -2.608 174.302 176.519 0.652 0.000 0.821 69 W CA -2.606 55.009 57.345 0.451 0.000 2.622 69 W CB 0.324 30.021 29.460 0.396 0.000 1.907 69 W HN -0.119 nan 8.180 nan 0.000 0.562 70 P HA 0.092 nan 4.420 nan 0.000 0.276 70 P C 0.142 177.686 177.300 0.407 0.000 1.244 70 P CA 0.232 63.615 63.100 0.471 0.000 0.801 70 P CB 1.746 33.604 31.700 0.264 0.000 1.006 71 T N 0.132 114.773 114.554 0.145 0.000 2.910 71 T HA 0.209 4.565 4.350 0.010 0.000 0.293 71 T C 1.094 175.660 174.700 -0.223 0.000 1.015 71 T CA -0.409 61.547 62.100 -0.241 0.000 1.094 71 T CB 0.107 68.777 68.868 -0.331 0.000 0.968 71 T HN 0.097 nan 8.240 nan 0.000 0.521 72 V N 4.168 123.869 119.914 -0.354 0.000 3.048 72 V HA 0.198 4.324 4.120 0.010 0.000 0.241 72 V C 1.877 177.835 176.094 -0.226 0.000 1.129 72 V CA 0.620 62.782 62.300 -0.230 0.000 1.128 72 V CB -0.096 31.603 31.823 -0.207 0.000 0.849 72 V HN 0.779 nan 8.190 nan 0.000 0.475 73 L N -1.120 119.925 121.223 -0.296 0.000 2.609 73 L HA 0.288 4.634 4.340 0.010 0.000 0.230 73 L C 1.241 177.993 176.870 -0.198 0.000 1.064 73 L CA 0.144 54.858 54.840 -0.211 0.000 0.873 73 L CB 0.124 42.075 42.059 -0.180 0.000 1.139 73 L HN 0.142 nan 8.230 nan 0.000 0.490 74 R N -0.074 120.268 120.500 -0.264 0.000 2.652 74 R HA 0.338 4.684 4.340 0.010 0.000 0.271 74 R C 1.406 177.621 176.300 -0.143 0.000 1.129 74 R CA 0.305 56.293 56.100 -0.186 0.000 1.200 74 R CB 0.507 30.702 30.300 -0.174 0.000 1.146 74 R HN 0.015 nan 8.270 nan 0.000 0.581 75 A N 1.431 124.187 122.820 -0.105 0.000 1.849 75 A HA -0.226 4.100 4.320 0.010 0.000 0.217 75 A C 0.533 178.057 177.584 -0.101 0.000 1.202 75 A CA 2.192 54.177 52.037 -0.088 0.000 0.629 75 A CB -0.776 18.183 19.000 -0.068 0.000 0.834 75 A HN 0.878 nan 8.150 nan 0.000 0.447 76 N N -3.867 114.760 118.700 -0.121 0.000 2.774 76 N HA 0.306 5.052 4.740 0.010 0.000 0.264 76 N C -0.197 175.167 175.510 -0.242 0.000 1.415 76 N CA -0.393 52.564 53.050 -0.155 0.000 0.815 76 N CB 0.380 38.783 38.487 -0.140 0.000 1.514 76 N HN -0.051 nan 8.380 nan 0.000 0.523 77 N N -0.026 118.462 118.700 -0.354 0.000 2.084 77 N HA -0.199 4.547 4.740 0.010 0.000 0.190 77 N C 1.180 175.904 175.510 -1.310 0.000 1.030 77 N CA 1.278 53.908 53.050 -0.701 0.000 0.849 77 N CB -0.378 37.684 38.487 -0.709 0.000 1.012 77 N HN 0.766 nan 8.380 nan 0.000 0.423 78 Q N 0.781 119.961 119.800 -1.033 0.000 2.135 78 Q HA -0.199 4.147 4.340 0.010 0.000 0.204 78 Q C 2.053 177.832 176.000 -0.370 0.000 0.981 78 Q CA 1.458 56.849 55.803 -0.687 0.000 0.856 78 Q CB -0.025 28.583 28.738 -0.216 0.000 0.902 78 Q HN 0.455 nan 8.270 nan 0.000 0.425 79 Q N -0.821 118.828 119.800 -0.252 0.000 2.124 79 Q HA -0.192 4.154 4.340 0.010 0.000 0.202 79 Q C 1.799 177.790 176.000 -0.014 0.000 0.977 79 Q CA 1.343 57.084 55.803 -0.103 0.000 0.850 79 Q CB -0.148 28.552 28.738 -0.062 0.000 0.901 79 Q HN 0.431 nan 8.270 nan 0.000 0.429 80 F N -0.147 119.657 119.950 -0.244 0.000 2.146 80 F HA -0.187 4.345 4.527 0.010 0.000 0.298 80 F C 1.422 177.244 175.800 0.036 0.000 1.096 80 F CA 1.010 58.974 58.000 -0.060 0.000 1.275 80 F CB -0.460 38.498 39.000 -0.070 0.000 1.008 80 F HN 0.225 nan 8.300 nan 0.000 0.480 81 W N -0.128 121.024 121.300 -0.247 0.000 2.358 81 W HA -0.110 4.556 4.660 0.010 0.000 0.303 81 W C 2.956 179.152 176.519 -0.538 0.000 1.208 81 W CA 1.234 58.292 57.345 -0.477 0.000 1.274 81 W CB -1.912 27.256 29.460 -0.487 0.000 1.138 81 W HN 0.108 nan 8.180 nan 0.000 0.515 82 S N -0.603 114.688 115.700 -0.682 0.000 2.368 82 S HA -0.275 4.201 4.470 0.010 0.000 0.225 82 S C 1.860 176.379 174.600 -0.134 0.000 1.030 82 S CA 2.023 59.691 58.200 -0.887 0.000 0.999 82 S CB -0.540 62.329 63.200 -0.551 0.000 0.844 82 S HN 0.355 nan 8.310 nan 0.000 0.459 83 H N 1.100 120.129 119.070 -0.068 0.000 2.353 83 H HA 0.022 4.584 4.556 0.010 0.000 0.300 83 H C 2.134 177.524 175.328 0.104 0.000 1.090 83 H CA 2.153 58.235 56.048 0.056 0.000 1.327 83 H CB -0.236 29.621 29.762 0.158 0.000 1.383 83 H HN 0.318 nan 8.280 nan 0.000 0.508 84 E N -0.007 120.223 120.200 0.050 0.000 2.106 84 E HA -0.191 4.165 4.350 0.010 0.000 0.192 84 E C 2.224 178.932 176.600 0.179 0.000 0.984 84 E CA 0.811 57.311 56.400 0.167 0.000 0.806 84 E CB -0.671 29.212 29.700 0.305 0.000 0.750 84 E HN 0.689 nan 8.360 nan 0.000 0.458 85 W N 1.754 123.079 121.300 0.041 0.000 2.379 85 W HA -0.170 4.495 4.660 0.009 0.000 0.307 85 W C 1.623 178.109 176.519 -0.055 0.000 1.200 85 W CA 1.892 59.252 57.345 0.025 0.000 1.297 85 W CB -0.228 29.419 29.460 0.312 0.000 1.140 85 W HN 0.014 nan 8.180 nan 0.000 0.507 86 T N 0.741 115.215 114.554 -0.134 0.000 2.821 86 T HA -0.223 4.133 4.350 0.010 0.000 0.267 86 T C 1.797 176.275 174.700 -0.369 0.000 1.046 86 T CA 1.850 63.799 62.100 -0.252 0.000 1.139 86 T CB -0.277 68.565 68.868 -0.044 0.000 0.871 86 T HN 0.153 nan 8.240 nan 0.000 0.454 87 K N -0.723 119.413 120.400 -0.439 0.000 2.262 87 K HA -0.009 4.317 4.320 0.010 0.000 0.200 87 K C 1.791 177.936 176.600 -0.760 0.000 1.049 87 K CA 0.766 56.684 56.287 -0.616 0.000 0.979 87 K CB 0.230 32.235 32.500 -0.825 0.000 0.773 87 K HN 0.424 nan 8.250 nan 0.000 0.474 88 H N -2.376 116.493 119.070 -0.334 0.000 2.381 88 H HA 0.147 4.709 4.556 0.010 0.000 0.252 88 H C 1.873 176.985 175.328 -0.361 0.000 0.920 88 H CA 0.713 56.610 56.048 -0.251 0.000 1.100 88 H CB -0.002 29.750 29.762 -0.017 0.000 1.435 88 H HN 0.265 nan 8.280 nan 0.000 0.454 89 G N 1.400 109.890 108.800 -0.518 0.000 2.442 89 G HA2 -0.301 3.665 3.960 0.010 0.000 0.219 89 G HA3 -0.301 3.665 3.960 0.010 0.000 0.219 89 G C 1.836 175.958 174.900 -1.296 0.000 1.141 89 G CA 2.149 46.503 45.100 -1.242 0.000 0.763 89 G HN 0.510 nan 8.290 nan 0.000 0.554 90 T N -1.615 112.126 114.554 -1.355 0.000 2.881 90 T HA -0.170 4.186 4.350 0.010 0.000 0.270 90 T C 2.164 176.612 174.700 -0.419 0.000 1.068 90 T CA 1.350 62.907 62.100 -0.906 0.000 1.131 90 T CB -0.824 67.652 68.868 -0.655 0.000 0.871 90 T HN 0.237 nan 8.240 nan 0.000 0.479 91 c N 2.349 120.747 118.600 -0.338 0.000 2.449 91 c HA 0.155 4.731 4.570 0.010 0.000 0.283 91 c C 2.665 176.710 174.090 -0.075 0.000 1.453 91 c CA 0.643 56.867 56.329 -0.176 0.000 1.779 91 c CB -1.416 41.002 42.510 -0.154 0.000 1.779 91 c HN 0.800 nan 8.230 nan 0.000 0.546 92 S N -0.884 114.807 115.700 -0.016 0.000 2.749 92 S HA 0.115 4.591 4.470 0.010 0.000 0.246 92 S C 1.014 175.762 174.600 0.247 0.000 1.023 92 S CA -0.120 58.193 58.200 0.187 0.000 1.012 92 S CB -0.490 62.991 63.200 0.468 0.000 0.942 92 S HN 0.639 nan 8.310 nan 0.000 0.531 93 E N 2.115 122.380 120.200 0.109 0.000 2.204 93 E HA -0.112 4.244 4.350 0.010 0.000 0.195 93 E C 1.348 178.047 176.600 0.165 0.000 0.990 93 E CA 1.162 57.684 56.400 0.204 0.000 0.821 93 E CB -0.169 29.625 29.700 0.158 0.000 0.750 93 E HN 0.587 nan 8.360 nan 0.000 0.477 94 S N -0.335 115.421 115.700 0.095 0.000 2.383 94 S HA -0.171 4.305 4.470 0.010 0.000 0.229 94 S C 2.054 176.663 174.600 0.014 0.000 1.030 94 S CA 1.813 60.042 58.200 0.049 0.000 1.002 94 S CB -0.237 62.977 63.200 0.023 0.000 0.829 94 S HN 0.571 nan 8.310 nan 0.000 0.467 95 T N -2.041 112.511 114.554 -0.002 0.000 3.018 95 T HA 0.324 4.680 4.350 0.010 0.000 0.246 95 T C 0.175 174.629 174.700 -0.409 0.000 1.026 95 T CA -0.117 61.843 62.100 -0.234 0.000 1.081 95 T CB -0.104 68.558 68.868 -0.345 0.000 0.970 95 T HN 0.176 nan 8.240 nan 0.000 0.475 96 F N 3.747 123.817 119.950 0.201 0.000 2.445 96 F HA 0.515 5.047 4.527 0.008 0.000 0.348 96 F C 0.158 176.133 175.800 0.291 0.000 1.125 96 F CA -1.607 56.534 58.000 0.233 0.000 0.983 96 F CB 1.106 40.281 39.000 0.293 0.000 1.198 96 F HN 0.122 nan 8.300 nan 0.000 0.436 97 N N 1.430 120.346 118.700 0.361 0.000 2.317 97 N HA 0.041 4.787 4.740 0.010 0.000 0.245 97 N C 0.968 176.641 175.510 0.271 0.000 1.294 97 N CA -0.441 52.787 53.050 0.297 0.000 0.924 97 N CB 0.429 39.007 38.487 0.151 0.000 1.186 97 N HN 0.726 nan 8.380 nan 0.000 0.495 98 Q N -0.564 119.201 119.800 -0.060 0.000 2.077 98 Q HA -0.263 4.083 4.340 0.010 0.000 0.206 98 Q C 1.729 177.794 176.000 0.109 0.000 0.989 98 Q CA 2.413 57.971 55.803 -0.408 0.000 0.853 98 Q CB -0.501 27.735 28.738 -0.836 0.000 0.907 98 Q HN 0.784 nan 8.270 nan 0.000 0.418 99 A N 0.485 123.349 122.820 0.073 0.000 1.902 99 A HA -0.126 4.200 4.320 0.010 0.000 0.217 99 A C 2.237 179.952 177.584 0.219 0.000 1.181 99 A CA 1.777 53.904 52.037 0.149 0.000 0.623 99 A CB -0.888 18.184 19.000 0.120 0.000 0.818 99 A HN 0.565 nan 8.150 nan 0.000 0.443 100 A N -1.620 121.342 122.820 0.237 0.000 1.930 100 A HA -0.060 4.266 4.320 0.010 0.000 0.217 100 A C 2.123 179.842 177.584 0.226 0.000 1.175 100 A CA 1.582 53.773 52.037 0.257 0.000 0.627 100 A CB -0.773 18.443 19.000 0.361 0.000 0.815 100 A HN 0.733 nan 8.150 nan 0.000 0.443 101 Y N -0.555 119.849 120.300 0.173 0.000 2.145 101 Y HA -0.219 4.337 4.550 0.010 0.000 0.286 101 Y C 1.904 177.767 175.900 -0.062 0.000 1.145 101 Y CA 2.036 60.157 58.100 0.034 0.000 1.148 101 Y CB -0.496 38.123 38.460 0.265 0.000 0.981 101 Y HN 0.266 nan 8.280 nan 0.000 0.507 102 F N 0.399 120.413 119.950 0.106 0.000 2.234 102 F HA -0.085 4.449 4.527 0.011 0.000 0.299 102 F C 2.372 178.123 175.800 -0.082 0.000 1.087 102 F CA 1.660 59.660 58.000 -0.000 0.000 1.340 102 F CB -0.451 38.520 39.000 -0.047 0.000 1.031 102 F HN -0.009 nan 8.300 nan 0.000 0.500 103 K N 0.796 121.243 120.400 0.078 0.000 2.097 103 K HA -0.149 4.177 4.320 0.010 0.000 0.205 103 K C 1.910 178.429 176.600 -0.136 0.000 1.050 103 K CA 1.117 57.398 56.287 -0.010 0.000 0.938 103 K CB -0.793 31.729 32.500 0.036 0.000 0.718 103 K HN 0.183 nan 8.250 nan 0.000 0.442 104 L N 0.468 121.546 121.223 -0.242 0.000 2.046 104 L HA -0.023 4.323 4.340 0.010 0.000 0.208 104 L C 2.106 178.636 176.870 -0.567 0.000 1.077 104 L CA 2.206 56.780 54.840 -0.442 0.000 0.747 104 L CB -1.070 40.596 42.059 -0.654 0.000 0.896 104 L HN 0.237 nan 8.230 nan 0.000 0.432 105 A N -1.355 121.140 122.820 -0.540 0.000 1.902 105 A HA -0.144 4.182 4.320 0.010 0.000 0.217 105 A C 2.278 179.639 177.584 -0.372 0.000 1.181 105 A CA 1.926 53.637 52.037 -0.544 0.000 0.623 105 A CB -1.063 17.696 19.000 -0.400 0.000 0.818 105 A HN 0.299 nan 8.150 nan 0.000 0.443 106 V N 0.617 120.429 119.914 -0.169 0.000 2.343 106 V HA -0.239 3.887 4.120 0.010 0.000 0.247 106 V C 2.183 178.188 176.094 -0.148 0.000 1.051 106 V CA 2.303 64.557 62.300 -0.075 0.000 1.036 106 V CB -0.777 31.038 31.823 -0.013 0.000 0.654 106 V HN 0.504 nan 8.190 nan 0.000 0.451 107 D N -0.294 119.976 120.400 -0.217 0.000 2.097 107 D HA -0.174 4.472 4.640 0.010 0.000 0.195 107 D C 2.197 178.319 176.300 -0.298 0.000 0.989 107 D CA 1.484 55.356 54.000 -0.214 0.000 0.827 107 D CB -0.269 40.397 40.800 -0.223 0.000 0.966 107 D HN 0.362 nan 8.370 nan 0.000 0.456 108 M N 0.023 119.282 119.600 -0.569 0.000 2.149 108 M HA -0.172 4.314 4.480 0.010 0.000 0.261 108 M C 2.215 178.236 176.300 -0.466 0.000 1.064 108 M CA 1.116 55.940 55.300 -0.794 0.000 1.102 108 M CB -0.061 31.477 32.600 -1.769 0.000 1.369 108 M HN -0.122 nan 8.290 nan 0.000 0.408 109 R N 1.044 121.378 120.500 -0.277 0.000 2.075 109 R HA -0.077 4.269 4.340 0.010 0.000 0.232 109 R C 1.577 177.933 176.300 0.094 0.000 1.126 109 R CA 1.642 57.821 56.100 0.131 0.000 0.963 109 R CB -0.623 29.791 30.300 0.189 0.000 0.858 109 R HN 0.339 nan 8.270 nan 0.000 0.435 110 N N 0.564 119.277 118.700 0.021 0.000 2.309 110 N HA -0.088 4.658 4.740 0.010 0.000 0.182 110 N C 0.485 176.030 175.510 0.059 0.000 1.018 110 N CA 1.031 54.107 53.050 0.044 0.000 0.876 110 N CB -0.166 38.330 38.487 0.016 0.000 0.972 110 N HN 0.307 nan 8.380 nan 0.000 0.434 111 N N -0.627 118.097 118.700 0.041 0.000 2.353 111 N HA -0.051 4.695 4.740 0.010 0.000 0.185 111 N C -0.435 175.163 175.510 0.147 0.000 1.098 111 N CA 0.166 53.268 53.050 0.086 0.000 0.872 111 N CB 0.209 38.728 38.487 0.054 0.000 0.970 111 N HN 0.248 nan 8.380 nan 0.000 0.467 112 Y N 1.324 121.595 120.300 -0.048 0.000 2.837 112 Y HA 0.180 4.734 4.550 0.006 0.000 0.356 112 Y C -0.768 175.113 175.900 -0.031 0.000 1.035 112 Y CA -1.249 56.706 58.100 -0.242 0.000 1.165 112 Y CB 0.199 38.464 38.460 -0.326 0.000 1.147 112 Y HN -0.201 nan 8.280 nan 0.000 0.628 113 D N 3.962 124.454 120.400 0.153 0.000 2.422 113 D HA 0.145 4.791 4.640 0.010 0.000 0.227 113 D C 1.001 177.393 176.300 0.155 0.000 1.190 113 D CA 0.241 54.343 54.000 0.169 0.000 0.905 113 D CB 0.432 41.325 40.800 0.155 0.000 1.034 113 D HN 0.618 nan 8.370 nan 0.000 0.507 114 I N 3.389 123.995 120.570 0.061 0.000 2.142 114 I HA -0.250 3.926 4.170 0.010 0.000 0.240 114 I C 1.936 178.102 176.117 0.082 0.000 1.078 114 I CA 0.443 61.731 61.300 -0.021 0.000 1.343 114 I CB -0.103 37.645 38.000 -0.421 0.000 1.046 114 I HN 0.493 nan 8.210 nan 0.000 0.405 115 I N 1.123 121.797 120.570 0.174 0.000 2.208 115 I HA -0.213 3.963 4.170 0.010 0.000 0.245 115 I C 2.702 178.885 176.117 0.109 0.000 1.097 115 I CA 1.855 63.273 61.300 0.197 0.000 1.363 115 I CB -2.057 36.089 38.000 0.245 0.000 1.051 115 I HN 0.270 nan 8.210 nan 0.000 0.413 116 G N 0.503 109.356 108.800 0.088 0.000 2.432 116 G HA2 -0.159 3.807 3.960 0.010 0.000 0.219 116 G HA3 -0.159 3.807 3.960 0.010 0.000 0.219 116 G C 1.806 176.690 174.900 -0.027 0.000 1.135 116 G CA 0.880 45.997 45.100 0.028 0.000 0.767 116 G HN 0.503 nan 8.290 nan 0.000 0.550 117 A N 0.090 122.900 122.820 -0.017 0.000 2.016 117 A HA 0.300 4.626 4.320 0.010 0.000 0.217 117 A C 2.303 179.893 177.584 0.010 0.000 1.162 117 A CA 0.771 52.767 52.037 -0.069 0.000 0.662 117 A CB -0.152 18.792 19.000 -0.093 0.000 0.812 117 A HN 0.353 nan 8.150 nan 0.000 0.450 118 L N -1.629 119.628 121.223 0.056 0.000 2.354 118 L HA 0.038 4.384 4.340 0.010 0.000 0.212 118 L C 2.616 179.475 176.870 -0.018 0.000 1.091 118 L CA 0.204 55.092 54.840 0.079 0.000 0.828 118 L CB -0.413 41.763 42.059 0.196 0.000 0.973 118 L HN 0.285 nan 8.230 nan 0.000 0.461 119 R N 0.739 121.220 120.500 -0.032 0.000 2.094 119 R HA -0.187 4.159 4.340 0.010 0.000 0.239 119 R C -0.158 176.045 176.300 -0.161 0.000 1.137 119 R CA 1.823 57.883 56.100 -0.067 0.000 0.943 119 R CB -1.729 28.543 30.300 -0.046 0.000 0.850 119 R HN 0.303 nan 8.270 nan 0.000 0.433 120 P HA -0.144 nan 4.420 nan 0.000 0.217 120 P C 0.496 177.473 177.300 -0.538 0.000 1.148 120 P CA 1.304 64.147 63.100 -0.428 0.000 0.828 120 P CB -0.043 31.311 31.700 -0.576 0.000 0.783 121 H N -1.649 117.208 119.070 -0.355 0.000 2.526 121 H HA 0.458 5.020 4.556 0.010 0.000 0.274 121 H C 0.984 176.173 175.328 -0.232 0.000 0.999 121 H CA 0.476 56.250 56.048 -0.455 0.000 1.157 121 H CB -0.172 28.853 29.762 -1.229 0.000 1.407 121 H HN -0.010 nan 8.280 nan 0.000 0.568 122 A N 0.960 123.732 122.820 -0.079 0.000 2.822 122 A HA -0.217 4.109 4.320 0.010 0.000 0.287 122 A C 1.594 179.204 177.584 0.044 0.000 1.479 122 A CA 0.883 52.911 52.037 -0.016 0.000 0.779 122 A CB -2.061 16.935 19.000 -0.007 0.000 1.022 122 A HN 0.560 nan 8.150 nan 0.000 0.532 123 A N -0.558 122.306 122.820 0.073 0.000 2.500 123 A HA 0.582 4.908 4.320 0.010 0.000 0.267 123 A C 1.239 178.957 177.584 0.223 0.000 1.290 123 A CA 1.068 53.221 52.037 0.194 0.000 0.928 123 A CB -0.508 18.695 19.000 0.339 0.000 1.066 123 A HN 2.042 nan 8.150 nan 0.000 0.516 124 G N 1.004 109.865 108.800 0.102 0.000 2.634 124 G HA2 0.436 4.402 3.960 0.010 0.000 0.255 124 G HA3 0.436 4.402 3.960 0.010 0.000 0.255 124 G C -2.423 172.343 174.900 -0.223 0.000 1.205 124 G CA -1.194 43.923 45.100 0.028 0.000 0.884 124 G HN 0.204 nan 8.290 nan 0.000 0.549 125 P HA 0.076 nan 4.420 nan 0.000 0.267 125 P C -0.462 176.630 177.300 -0.346 0.000 1.205 125 P CA -0.007 62.465 63.100 -1.046 0.000 0.765 125 P CB 0.950 31.807 31.700 -1.406 0.000 0.828 126 N N 2.080 120.655 118.700 -0.208 0.000 2.073 126 N HA 0.044 4.790 4.740 0.010 0.000 0.227 126 N C 0.933 176.445 175.510 0.003 0.000 1.367 126 N CA 0.253 53.269 53.050 -0.058 0.000 0.775 126 N CB -0.305 38.162 38.487 -0.033 0.000 1.234 126 N HN 0.582 nan 8.380 nan 0.000 0.512 127 G N 0.754 109.571 108.800 0.028 0.000 2.155 127 G HA2 -0.322 3.644 3.960 0.010 0.000 0.257 127 G HA3 -0.322 3.644 3.960 0.010 0.000 0.257 127 G C 0.004 174.955 174.900 0.086 0.000 0.983 127 G CA 0.591 45.752 45.100 0.102 0.000 0.676 127 G HN 0.527 nan 8.290 nan 0.000 0.528 128 R N -0.233 120.304 120.500 0.061 0.000 2.856 128 R HA 0.730 5.076 4.340 0.010 0.000 0.258 128 R C 0.541 176.868 176.300 0.045 0.000 1.066 128 R CA -0.273 55.852 56.100 0.042 0.000 1.045 128 R CB 0.295 30.610 30.300 0.026 0.000 1.178 128 R HN 0.088 nan 8.270 nan 0.000 0.499 129 T N 2.400 116.953 114.554 -0.001 0.000 2.916 129 T HA 0.264 4.620 4.350 0.010 0.000 0.303 129 T C -0.125 174.522 174.700 -0.088 0.000 1.025 129 T CA -0.042 62.026 62.100 -0.054 0.000 1.142 129 T CB 0.288 69.111 68.868 -0.075 0.000 0.947 129 T HN 0.039 nan 8.240 nan 0.000 0.544 130 K N 1.557 121.815 120.400 -0.237 0.000 2.400 130 K HA 0.566 4.892 4.320 0.010 0.000 0.246 130 K C -0.263 175.972 176.600 -0.608 0.000 0.995 130 K CA -0.810 55.292 56.287 -0.308 0.000 0.840 130 K CB 2.108 34.499 32.500 -0.183 0.000 1.293 130 K HN 0.678 nan 8.250 nan 0.000 0.445 131 S N -0.082 115.365 115.700 -0.421 0.000 2.475 131 S HA 0.332 4.808 4.470 0.010 0.000 0.298 131 S C 0.953 175.350 174.600 -0.339 0.000 1.119 131 S CA -0.686 57.281 58.200 -0.388 0.000 1.085 131 S CB 2.265 65.336 63.200 -0.214 0.000 1.028 131 S HN 0.684 nan 8.310 nan 0.000 0.489 132 R N 1.939 122.308 120.500 -0.217 0.000 2.083 132 R HA -0.205 4.141 4.340 0.010 0.000 0.237 132 R C 2.403 178.691 176.300 -0.020 0.000 1.137 132 R CA 2.308 58.462 56.100 0.089 0.000 0.951 132 R CB -0.521 29.881 30.300 0.171 0.000 0.851 132 R HN 0.978 nan 8.270 nan 0.000 0.434 133 Q N -0.534 119.213 119.800 -0.089 0.000 2.096 133 Q HA -0.131 4.215 4.340 0.010 0.000 0.204 133 Q C 1.913 177.788 176.000 -0.208 0.000 0.982 133 Q CA 1.616 57.348 55.803 -0.118 0.000 0.850 133 Q CB -0.325 28.345 28.738 -0.114 0.000 0.901 133 Q HN 0.354 nan 8.270 nan 0.000 0.422 134 A N 1.600 124.238 122.820 -0.303 0.000 1.873 134 A HA -0.104 4.222 4.320 0.010 0.000 0.215 134 A C 2.191 179.270 177.584 -0.843 0.000 1.186 134 A CA 1.246 52.904 52.037 -0.632 0.000 0.616 134 A CB -0.414 18.285 19.000 -0.501 0.000 0.823 134 A HN 0.383 nan 8.150 nan 0.000 0.442 135 I N 0.153 120.524 120.570 -0.333 0.000 2.179 135 I HA -0.223 3.953 4.170 0.010 0.000 0.242 135 I C 2.222 178.302 176.117 -0.062 0.000 1.088 135 I CA 1.687 62.939 61.300 -0.080 0.000 1.357 135 I CB -1.306 36.762 38.000 0.113 0.000 1.051 135 I HN 0.363 nan 8.210 nan 0.000 0.409 136 K N 0.591 120.966 120.400 -0.042 0.000 2.097 136 K HA -0.108 4.218 4.320 0.010 0.000 0.206 136 K C 2.188 178.821 176.600 0.054 0.000 1.049 136 K CA 1.376 57.702 56.287 0.065 0.000 0.933 136 K CB -0.508 32.062 32.500 0.118 0.000 0.717 136 K HN 0.431 nan 8.250 nan 0.000 0.442 137 G N 0.647 109.384 108.800 -0.104 0.000 2.418 137 G HA2 -0.208 3.758 3.960 0.010 0.000 0.217 137 G HA3 -0.208 3.758 3.960 0.010 0.000 0.217 137 G C 1.338 176.160 174.900 -0.130 0.000 1.158 137 G CA 0.500 45.512 45.100 -0.146 0.000 0.771 137 G HN 0.199 nan 8.290 nan 0.000 0.545 138 F N 0.335 120.211 119.950 -0.123 0.000 2.146 138 F HA 0.045 4.576 4.527 0.008 0.000 0.298 138 F C 2.588 178.322 175.800 -0.110 0.000 1.096 138 F CA 0.189 58.082 58.000 -0.178 0.000 1.275 138 F CB -0.127 38.770 39.000 -0.171 0.000 1.008 138 F HN 0.038 nan 8.300 nan 0.000 0.480 139 L N 0.006 121.307 121.223 0.129 0.000 2.109 139 L HA -0.177 4.168 4.340 0.010 0.000 0.207 139 L C 2.612 179.511 176.870 0.049 0.000 1.086 139 L CA 0.969 55.881 54.840 0.119 0.000 0.760 139 L CB -0.596 41.581 42.059 0.197 0.000 0.910 139 L HN 0.033 nan 8.230 nan 0.000 0.437 140 K N 1.080 121.444 120.400 -0.060 0.000 2.097 140 K HA -0.159 4.167 4.320 0.010 0.000 0.206 140 K C 2.013 178.491 176.600 -0.204 0.000 1.049 140 K CA 1.577 57.718 56.287 -0.243 0.000 0.933 140 K CB -0.058 32.062 32.500 -0.633 0.000 0.717 140 K HN 0.249 nan 8.250 nan 0.000 0.442 141 A N 1.434 124.166 122.820 -0.146 0.000 1.933 141 A HA -0.172 4.154 4.320 0.010 0.000 0.218 141 A C 2.166 179.648 177.584 -0.169 0.000 1.175 141 A CA 1.825 53.791 52.037 -0.118 0.000 0.628 141 A CB -0.331 18.649 19.000 -0.034 0.000 0.814 141 A HN 0.412 nan 8.150 nan 0.000 0.444 142 K N -1.645 118.587 120.400 -0.280 0.000 2.067 142 K HA 0.056 4.382 4.320 0.010 0.000 0.203 142 K C 1.380 177.626 176.600 -0.589 0.000 1.048 142 K CA 1.120 57.093 56.287 -0.523 0.000 0.954 142 K CB -0.161 31.817 32.500 -0.870 0.000 0.737 142 K HN 0.438 nan 8.250 nan 0.000 0.444 143 F N -0.694 119.165 119.950 -0.152 0.000 2.619 143 F HA 0.244 4.774 4.527 0.004 0.000 0.293 143 F C 1.540 177.279 175.800 -0.102 0.000 1.119 143 F CA 0.444 58.365 58.000 -0.131 0.000 1.445 143 F CB 0.970 39.877 39.000 -0.155 0.000 1.119 143 F HN 0.378 nan 8.300 nan 0.000 0.573 144 G N -0.254 108.541 108.800 -0.009 0.000 2.213 144 G HA2 -0.190 3.776 3.960 0.010 0.000 0.226 144 G HA3 -0.190 3.776 3.960 0.010 0.000 0.226 144 G C 0.192 175.015 174.900 -0.127 0.000 0.992 144 G CA -0.278 44.780 45.100 -0.070 0.000 0.632 144 G HN 0.127 nan 8.290 nan 0.000 0.511 145 K N -0.437 119.896 120.400 -0.111 0.000 2.482 145 K HA 0.652 4.978 4.320 0.010 0.000 0.257 145 K C -0.747 175.746 176.600 -0.178 0.000 0.969 145 K CA -0.972 55.222 56.287 -0.156 0.000 0.842 145 K CB 1.231 33.684 32.500 -0.079 0.000 1.359 145 K HN 0.044 nan 8.250 nan 0.000 0.441 146 F N 3.379 123.313 119.950 -0.027 0.000 2.443 146 F HA 0.198 4.729 4.527 0.007 0.000 0.353 146 F C -1.339 174.411 175.800 -0.082 0.000 1.101 146 F CA -0.835 57.140 58.000 -0.042 0.000 1.226 146 F CB 0.715 39.680 39.000 -0.057 0.000 1.140 146 F HN 0.225 nan 8.300 nan 0.000 0.557 147 P HA 0.327 nan 4.420 nan 0.000 0.284 147 P C -0.767 176.464 177.300 -0.115 0.000 1.287 147 P CA -0.535 62.540 63.100 -0.042 0.000 0.824 147 P CB 1.398 33.104 31.700 0.011 0.000 1.180 148 G N 0.337 108.976 108.800 -0.269 0.000 2.415 148 G HA2 0.613 4.579 3.960 0.010 0.000 0.327 148 G HA3 0.613 4.579 3.960 0.010 0.000 0.327 148 G C -0.986 173.745 174.900 -0.282 0.000 1.182 148 G CA -0.710 44.198 45.100 -0.319 0.000 0.924 148 G HN 0.346 nan 8.290 nan 0.000 0.470 149 L N 1.845 122.935 121.223 -0.222 0.000 2.322 149 L HA 0.587 4.933 4.340 0.010 0.000 0.281 149 L C 0.133 176.871 176.870 -0.221 0.000 1.014 149 L CA -0.804 53.892 54.840 -0.239 0.000 0.815 149 L CB 2.114 44.033 42.059 -0.233 0.000 1.247 149 L HN 0.399 nan 8.230 nan 0.000 0.421 150 R N 1.981 122.352 120.500 -0.216 0.000 2.437 150 R HA 0.635 4.980 4.340 0.010 0.000 0.310 150 R C -1.287 174.923 176.300 -0.149 0.000 0.955 150 R CA -0.459 55.561 56.100 -0.133 0.000 0.851 150 R CB 1.980 32.245 30.300 -0.059 0.000 1.161 150 R HN 0.581 nan 8.270 nan 0.000 0.446 151 c N 1.489 120.025 118.600 -0.107 0.000 2.719 151 c HA 0.627 5.203 4.570 0.010 0.000 0.327 151 c C -0.241 173.846 174.090 -0.005 0.000 1.238 151 c CA -0.787 55.503 56.329 -0.065 0.000 1.727 151 c CB 1.867 44.341 42.510 -0.060 0.000 2.256 151 c HN 0.777 nan 8.230 nan 0.000 0.489 152 R N 0.330 120.864 120.500 0.056 0.000 2.673 152 R HA 0.584 4.930 4.340 0.010 0.000 0.281 152 R C -1.324 175.184 176.300 0.348 0.000 0.991 152 R CA -0.333 55.775 56.100 0.012 0.000 0.896 152 R CB 2.212 32.171 30.300 -0.568 0.000 1.201 152 R HN 0.699 nan 8.270 nan 0.000 0.457 153 T N 1.223 115.974 114.554 0.329 0.000 2.767 153 T HA 0.056 4.412 4.350 0.010 0.000 0.284 153 T C -0.524 174.447 174.700 0.452 0.000 0.973 153 T CA -0.522 61.804 62.100 0.377 0.000 0.996 153 T CB 1.132 70.131 68.868 0.217 0.000 0.927 153 T HN 0.376 nan 8.240 nan 0.000 0.456 154 D N 3.991 124.629 120.400 0.396 0.000 2.401 154 D HA 0.117 4.763 4.640 0.010 0.000 0.254 154 D C -1.463 174.926 176.300 0.147 0.000 1.192 154 D CA -2.000 52.107 54.000 0.179 0.000 0.885 154 D CB 1.313 42.152 40.800 0.065 0.000 1.147 154 D HN 0.105 nan 8.370 nan 0.000 0.478 155 P HA -0.166 nan 4.420 nan 0.000 0.216 155 P C 0.926 178.263 177.300 0.063 0.000 1.150 155 P CA 1.312 64.469 63.100 0.094 0.000 0.843 155 P CB 0.366 32.116 31.700 0.084 0.000 0.787 156 Q N -1.145 118.680 119.800 0.042 0.000 1.946 156 Q HA -0.085 4.261 4.340 0.010 0.000 0.199 156 Q C 2.312 178.337 176.000 0.042 0.000 0.979 156 Q CA 2.319 58.141 55.803 0.030 0.000 0.834 156 Q CB -1.766 26.977 28.738 0.008 0.000 0.899 156 Q HN 0.295 nan 8.270 nan 0.000 0.431 157 T N -1.886 112.699 114.554 0.052 0.000 2.995 157 T HA -0.011 4.345 4.350 0.010 0.000 0.269 157 T C 0.466 175.211 174.700 0.075 0.000 1.091 157 T CA 0.832 62.970 62.100 0.064 0.000 1.128 157 T CB 0.085 69.004 68.868 0.084 0.000 0.891 157 T HN 0.152 nan 8.240 nan 0.000 0.492 158 K N -0.170 120.287 120.400 0.096 0.000 3.446 158 K HA -0.106 4.220 4.320 0.010 0.000 0.312 158 K C -0.061 176.603 176.600 0.107 0.000 1.329 158 K CA 0.516 56.863 56.287 0.100 0.000 0.935 158 K CB -2.755 29.787 32.500 0.069 0.000 1.281 158 K HN 0.505 nan 8.250 nan 0.000 0.457 159 V N 1.418 121.407 119.914 0.126 0.000 2.649 159 V HA 0.227 4.353 4.120 0.010 0.000 0.292 159 V C 1.006 177.166 176.094 0.110 0.000 1.055 159 V CA -0.271 62.063 62.300 0.057 0.000 1.023 159 V CB 1.759 33.572 31.823 -0.017 0.000 0.992 159 V HN 0.293 nan 8.190 nan 0.000 0.480 160 S N 3.527 119.236 115.700 0.016 0.000 2.480 160 S HA 0.655 5.131 4.470 0.010 0.000 0.286 160 S C -1.206 173.420 174.600 0.043 0.000 1.180 160 S CA -0.401 57.883 58.200 0.140 0.000 1.075 160 S CB 0.204 63.495 63.200 0.152 0.000 0.996 160 S HN 0.459 nan 8.310 nan 0.000 0.487 161 Y N 2.908 123.381 120.300 0.287 0.000 2.446 161 Y HA 0.501 5.056 4.550 0.010 0.000 0.345 161 Y C -0.095 175.901 175.900 0.160 0.000 0.984 161 Y CA -1.087 57.196 58.100 0.306 0.000 1.058 161 Y CB 1.265 39.958 38.460 0.388 0.000 1.220 161 Y HN 0.575 nan 8.280 nan 0.000 0.455 162 L N 4.104 125.457 121.223 0.217 0.000 2.410 162 L HA 0.281 4.627 4.340 0.010 0.000 0.273 162 L C 0.494 177.443 176.870 0.133 0.000 1.144 162 L CA 0.263 55.009 54.840 -0.157 0.000 0.863 162 L CB 0.593 42.364 42.059 -0.480 0.000 1.140 162 L HN 0.703 nan 8.230 nan 0.000 0.463 163 V N 1.076 121.026 119.914 0.060 0.000 3.359 163 V HA 0.420 4.546 4.120 0.010 0.000 0.245 163 V C 0.454 176.644 176.094 0.159 0.000 1.247 163 V CA 0.070 62.459 62.300 0.149 0.000 1.145 163 V CB -0.350 31.496 31.823 0.038 0.000 0.906 163 V HN 0.806 nan 8.190 nan 0.000 0.464 164 Q N -0.118 119.721 119.800 0.066 0.000 2.416 164 Q HA 0.765 5.111 4.340 0.010 0.000 0.281 164 Q C -1.825 174.134 176.000 -0.068 0.000 1.067 164 Q CA -0.642 55.203 55.803 0.069 0.000 0.809 164 Q CB 3.471 32.225 28.738 0.027 0.000 1.418 164 Q HN 0.171 nan 8.270 nan 0.000 0.411 165 V N 1.559 121.399 119.914 -0.124 0.000 2.540 165 V HA 0.492 4.618 4.120 0.010 0.000 0.302 165 V C -0.693 175.171 176.094 -0.383 0.000 1.035 165 V CA -0.724 61.411 62.300 -0.275 0.000 0.873 165 V CB 1.932 33.534 31.823 -0.367 0.000 0.992 165 V HN 0.537 nan 8.190 nan 0.000 0.428 166 V N 3.535 123.192 119.914 -0.428 0.000 2.459 166 V HA 0.832 4.958 4.120 0.010 0.000 0.295 166 V C 0.298 176.073 176.094 -0.532 0.000 1.029 166 V CA -0.527 61.446 62.300 -0.546 0.000 0.874 166 V CB 1.765 33.147 31.823 -0.736 0.000 0.985 166 V HN 0.991 nan 8.190 nan 0.000 0.438 167 A N 3.614 126.110 122.820 -0.539 0.000 2.303 167 A HA 0.664 4.990 4.320 0.010 0.000 0.320 167 A C -0.417 176.940 177.584 -0.378 0.000 1.192 167 A CA -0.344 51.331 52.037 -0.602 0.000 0.821 167 A CB 0.798 19.220 19.000 -0.963 0.000 1.188 167 A HN 0.848 nan 8.150 nan 0.000 0.492 168 c N 1.955 120.300 118.600 -0.425 0.000 2.350 168 c HA 0.780 5.356 4.570 0.010 0.000 0.348 168 c C -0.347 173.540 174.090 -0.339 0.000 1.260 168 c CA -0.264 55.949 56.329 -0.194 0.000 1.966 168 c CB -0.844 41.592 42.510 -0.123 0.000 2.380 168 c HN 0.691 nan 8.230 nan 0.000 0.535 169 F N 0.951 120.973 119.950 0.120 0.000 2.577 169 F HA 0.644 5.180 4.527 0.015 0.000 0.318 169 F C 0.654 176.578 175.800 0.206 0.000 1.065 169 F CA -0.505 57.569 58.000 0.124 0.000 0.929 169 F CB 1.081 40.127 39.000 0.078 0.000 1.237 169 F HN 0.710 nan 8.300 nan 0.000 0.468 170 A N 0.974 124.013 122.820 0.364 0.000 2.292 170 A HA 0.221 4.547 4.320 0.010 0.000 0.265 170 A C 1.165 178.971 177.584 0.370 0.000 1.133 170 A CA -0.142 52.062 52.037 0.278 0.000 0.807 170 A CB 0.097 19.217 19.000 0.200 0.000 1.102 170 A HN 0.931 nan 8.150 nan 0.000 0.502 171 Q N -0.349 119.608 119.800 0.262 0.000 2.439 171 Q HA -0.199 4.147 4.340 0.010 0.000 0.211 171 Q C 0.388 176.661 176.000 0.455 0.000 0.978 171 Q CA 1.696 57.673 55.803 0.290 0.000 0.897 171 Q CB -0.486 28.337 28.738 0.143 0.000 0.956 171 Q HN 0.794 nan 8.270 nan 0.000 0.483 172 D N 0.039 120.653 120.400 0.356 0.000 2.355 172 D HA 0.054 4.700 4.640 0.010 0.000 0.218 172 D C 1.232 177.732 176.300 0.334 0.000 1.004 172 D CA 0.747 54.945 54.000 0.331 0.000 0.880 172 D CB -0.253 40.670 40.800 0.206 0.000 0.911 172 D HN 0.412 nan 8.370 nan 0.000 0.528 173 G N -0.506 108.455 108.800 0.268 0.000 2.168 173 G HA2 -0.343 3.623 3.960 0.010 0.000 0.257 173 G HA3 -0.343 3.623 3.960 0.010 0.000 0.257 173 G C 0.906 175.626 174.900 -0.299 0.000 0.997 173 G CA 0.841 45.808 45.100 -0.222 0.000 0.708 173 G HN 0.589 nan 8.290 nan 0.000 0.520 174 S N -1.876 113.841 115.700 0.028 0.000 2.769 174 S HA 0.264 4.739 4.470 0.010 0.000 0.258 174 S C 0.989 175.759 174.600 0.284 0.000 1.080 174 S CA 1.305 59.544 58.200 0.065 0.000 0.943 174 S CB 0.510 63.740 63.200 0.050 0.000 0.893 174 S HN 0.502 nan 8.310 nan 0.000 0.490 175 T N 3.648 118.374 114.554 0.286 0.000 2.727 175 T HA 0.398 4.753 4.350 0.010 0.000 0.295 175 T C -0.518 174.296 174.700 0.190 0.000 0.915 175 T CA -0.136 62.093 62.100 0.216 0.000 1.066 175 T CB 0.738 69.696 68.868 0.150 0.000 0.891 175 T HN 0.272 nan 8.240 nan 0.000 0.516 176 L N 6.422 127.659 121.223 0.024 0.000 2.416 176 L HA 0.541 4.887 4.340 0.010 0.000 0.272 176 L C -0.141 176.633 176.870 -0.160 0.000 1.161 176 L CA 0.145 54.797 54.840 -0.314 0.000 0.845 176 L CB 0.008 41.892 42.059 -0.292 0.000 1.119 176 L HN 0.643 nan 8.230 nan 0.000 0.464 177 I N -0.217 120.235 120.570 -0.197 0.000 3.145 177 I HA 0.542 4.718 4.170 0.010 0.000 0.313 177 I C -0.933 175.140 176.117 -0.073 0.000 1.122 177 I CA -1.076 60.182 61.300 -0.070 0.000 0.987 177 I CB 1.878 39.880 38.000 0.004 0.000 1.236 177 I HN 0.340 nan 8.210 nan 0.000 0.453 178 D N 2.181 122.583 120.400 0.004 0.000 2.382 178 D HA 0.222 4.868 4.640 0.010 0.000 0.245 178 D C -0.538 175.772 176.300 0.016 0.000 1.120 178 D CA 0.064 54.097 54.000 0.054 0.000 0.890 178 D CB 1.476 42.364 40.800 0.147 0.000 1.201 178 D HN 0.489 nan 8.370 nan 0.000 0.433 179 c N 0.902 119.489 118.600 -0.022 0.000 2.459 179 c HA 0.409 4.985 4.570 0.010 0.000 0.374 179 c C 1.577 175.639 174.090 -0.047 0.000 1.241 179 c CA -0.378 55.890 56.329 -0.101 0.000 2.352 179 c CB 0.807 43.157 42.510 -0.266 0.000 2.490 179 c HN 0.741 nan 8.230 nan 0.000 0.583 180 T N -1.289 113.250 114.554 -0.025 0.000 3.275 180 T HA 0.270 4.626 4.350 0.010 0.000 0.298 180 T C -0.073 174.624 174.700 -0.006 0.000 0.988 180 T CA -0.273 61.817 62.100 -0.015 0.000 0.936 180 T CB -0.056 68.828 68.868 0.027 0.000 1.159 180 T HN 0.762 nan 8.240 nan 0.000 0.519 181 R N 1.017 121.499 120.500 -0.031 0.000 2.533 181 R HA 0.486 4.832 4.340 0.010 0.000 0.288 181 R C -1.988 174.266 176.300 -0.077 0.000 1.039 181 R CA -0.361 55.742 56.100 0.005 0.000 0.909 181 R CB 1.372 31.773 30.300 0.168 0.000 1.195 181 R HN 0.134 nan 8.270 nan 0.000 0.438 182 D N 2.072 122.442 120.400 -0.050 0.000 2.419 182 D HA 0.236 4.882 4.640 0.010 0.000 0.234 182 D C 0.362 176.651 176.300 -0.017 0.000 1.014 182 D CA -0.299 53.660 54.000 -0.068 0.000 0.919 182 D CB 2.454 43.214 40.800 -0.067 0.000 1.366 182 D HN 0.675 nan 8.370 nan 0.000 0.490 183 T N -3.348 111.192 114.554 -0.024 0.000 3.145 183 T HA 0.263 4.619 4.350 0.010 0.000 0.281 183 T C 0.427 175.128 174.700 0.001 0.000 1.003 183 T CA -0.252 61.853 62.100 0.009 0.000 0.901 183 T CB -0.673 68.212 68.868 0.029 0.000 1.112 183 T HN 0.279 nan 8.240 nan 0.000 0.535 184 c N 1.865 120.454 118.600 -0.018 0.000 2.366 184 c HA 0.869 5.445 4.570 0.010 0.000 0.345 184 c C 1.577 175.721 174.090 0.089 0.000 1.209 184 c CA -0.688 55.653 56.329 0.020 0.000 2.050 184 c CB 0.702 43.180 42.510 -0.053 0.000 2.359 184 c HN 0.706 nan 8.230 nan 0.000 0.527 185 G N 0.867 109.750 108.800 0.140 0.000 2.508 185 G HA2 0.458 4.424 3.960 0.010 0.000 0.278 185 G HA3 0.458 4.424 3.960 0.010 0.000 0.278 185 G C 1.020 175.995 174.900 0.124 0.000 1.389 185 G CA 0.328 45.492 45.100 0.106 0.000 1.050 185 G HN 1.010 nan 8.290 nan 0.000 0.522 186 A N -0.891 121.959 122.820 0.051 0.000 2.019 186 A HA 0.069 4.395 4.320 0.010 0.000 0.219 186 A C 1.127 178.671 177.584 -0.067 0.000 1.164 186 A CA 0.988 53.025 52.037 -0.000 0.000 0.644 186 A CB -0.288 18.696 19.000 -0.026 0.000 0.805 186 A HN 0.492 nan 8.150 nan 0.000 0.449 187 N N -1.600 117.067 118.700 -0.055 0.000 2.284 187 N HA 0.666 5.412 4.740 0.010 0.000 0.289 187 N C -1.232 174.235 175.510 -0.072 0.000 1.179 187 N CA -0.157 52.763 53.050 -0.217 0.000 0.774 187 N CB 2.233 40.628 38.487 -0.153 0.000 1.548 187 N HN 0.261 nan 8.380 nan 0.000 0.473 188 F N -1.380 118.562 119.950 -0.013 0.000 2.741 188 F HA 0.543 5.074 4.527 0.008 0.000 0.311 188 F C -1.423 174.373 175.800 -0.008 0.000 1.149 188 F CA -1.217 56.770 58.000 -0.021 0.000 0.930 188 F CB 0.684 39.692 39.000 0.013 0.000 1.312 188 F HN 0.074 nan 8.300 nan 0.000 0.450 189 I N 2.786 123.479 120.570 0.206 0.000 2.428 189 I HA 0.470 4.646 4.170 0.010 0.000 0.289 189 I C -0.614 175.801 176.117 0.497 0.000 1.019 189 I CA -0.107 61.287 61.300 0.157 0.000 1.351 189 I CB 0.901 38.778 38.000 -0.205 0.000 1.412 189 I HN 0.726 nan 8.210 nan 0.000 0.513 190 F N 0.000 120.095 119.950 0.241 0.000 2.286 190 F HA 0.000 4.534 4.527 0.011 0.000 0.279 190 F CA 0.000 58.130 58.000 0.216 0.000 1.383 190 F CB 0.000 39.149 39.000 0.248 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574