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 2vnv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADSQTSSNRA GEFSIPPNTD FRAIFFANAA EQQHIKLFIG DSQEPAAYHK DATA SEQUENCE LTTRDGPREA TLNSGNGKIR FEVSVNGKPS ATDARLAPIN GKKSDGSPFT DATA SEQUENCE VNFGIVVSED GHDSDYNDGI VVLQWPIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 D N 0.729 121.160 120.400 0.051 0.000 2.893 2 D HA -0.336 4.302 4.640 -0.003 0.000 0.426 2 D C 2.181 178.514 176.300 0.054 0.000 1.026 2 D CA 3.125 57.153 54.000 0.047 0.000 1.274 2 D CB -0.628 40.189 40.800 0.029 0.000 1.089 2 D HN 1.004 nan 8.370 nan 0.000 0.470 3 S N -0.055 115.671 115.700 0.045 0.000 2.442 3 S HA -0.167 4.302 4.470 -0.003 0.000 0.236 3 S C 1.666 176.297 174.600 0.051 0.000 1.007 3 S CA 1.032 59.257 58.200 0.041 0.000 0.965 3 S CB -0.114 63.105 63.200 0.031 0.000 0.773 3 S HN 0.334 nan 8.310 nan 0.000 0.504 4 Q N 1.137 120.978 119.800 0.068 0.000 2.319 4 Q HA 0.154 4.492 4.340 -0.003 0.000 0.202 4 Q C -0.017 176.044 176.000 0.102 0.000 0.896 4 Q CA 0.571 56.420 55.803 0.076 0.000 0.942 4 Q CB 0.751 29.539 28.738 0.083 0.000 1.083 4 Q HN 0.819 nan 8.270 nan 0.000 0.510 5 T N -1.809 112.819 114.554 0.123 0.000 2.912 5 T HA 0.643 4.991 4.350 -0.003 0.000 0.299 5 T C -0.405 174.378 174.700 0.139 0.000 1.052 5 T CA -0.751 61.450 62.100 0.168 0.000 0.996 5 T CB 2.128 71.162 68.868 0.278 0.000 1.070 5 T HN 0.058 nan 8.240 nan 0.000 0.465 6 S N 0.774 116.560 115.700 0.143 0.000 2.607 6 S HA 0.911 5.379 4.470 -0.003 0.000 0.273 6 S C -0.699 173.952 174.600 0.085 0.000 1.148 6 S CA -0.549 57.709 58.200 0.097 0.000 0.833 6 S CB 1.591 64.818 63.200 0.045 0.000 1.130 6 S HN 1.766 nan 8.310 nan 0.000 0.470 7 S N 0.354 116.040 115.700 -0.024 0.000 2.651 7 S HA 0.870 5.338 4.470 -0.003 0.000 0.279 7 S C -1.233 173.243 174.600 -0.207 0.000 1.148 7 S CA -0.797 57.250 58.200 -0.256 0.000 0.837 7 S CB 1.289 64.233 63.200 -0.426 0.000 1.138 7 S HN 1.329 nan 8.310 nan 0.000 0.478 8 N N -0.238 118.295 118.700 -0.278 0.000 2.774 8 N HA 0.405 5.144 4.740 -0.003 0.000 0.264 8 N C 0.340 175.755 175.510 -0.159 0.000 1.415 8 N CA -1.202 51.751 53.050 -0.163 0.000 0.815 8 N CB 0.938 39.364 38.487 -0.101 0.000 1.514 8 N HN 0.711 nan 8.380 nan 0.000 0.523 9 R N -0.523 119.923 120.500 -0.091 0.000 2.159 9 R HA -0.020 4.319 4.340 -0.003 0.000 0.237 9 R C 1.033 177.312 176.300 -0.034 0.000 1.131 9 R CA 1.576 57.639 56.100 -0.060 0.000 0.982 9 R CB -0.633 29.644 30.300 -0.039 0.000 0.868 9 R HN 0.668 nan 8.270 nan 0.000 0.453 10 A N 0.056 122.856 122.820 -0.034 0.000 2.209 10 A HA 0.139 4.458 4.320 -0.003 0.000 0.212 10 A C 1.448 179.054 177.584 0.037 0.000 1.158 10 A CA 0.852 52.892 52.037 0.006 0.000 0.742 10 A CB -0.392 18.609 19.000 0.001 0.000 0.790 10 A HN 0.617 nan 8.150 nan 0.000 0.472 11 G N -0.688 108.097 108.800 -0.025 0.000 2.136 11 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.242 11 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.242 11 G C -0.241 174.740 174.900 0.135 0.000 0.989 11 G CA 0.293 45.429 45.100 0.059 0.000 0.682 11 G HN 0.648 nan 8.290 nan 0.000 0.522 12 E N -0.558 119.605 120.200 -0.062 0.000 2.227 12 E HA 0.607 4.955 4.350 -0.003 0.000 0.282 12 E C -0.336 176.135 176.600 -0.216 0.000 1.015 12 E CA -0.411 55.978 56.400 -0.019 0.000 0.823 12 E CB 0.735 30.423 29.700 -0.020 0.000 1.081 12 E HN 0.263 nan 8.360 nan 0.000 0.396 13 F N 0.644 120.628 119.950 0.057 0.000 2.522 13 F HA 0.380 4.906 4.527 -0.002 0.000 0.324 13 F C 0.309 176.085 175.800 -0.039 0.000 1.077 13 F CA -0.827 57.184 58.000 0.019 0.000 0.944 13 F CB 2.047 41.050 39.000 0.004 0.000 1.175 13 F HN 0.205 nan 8.300 nan 0.000 0.468 14 S N 3.376 119.168 115.700 0.153 0.000 2.596 14 S HA 0.719 5.187 4.470 -0.003 0.000 0.318 14 S C -0.652 173.970 174.600 0.038 0.000 1.097 14 S CA -0.603 57.630 58.200 0.055 0.000 1.080 14 S CB 0.774 63.996 63.200 0.037 0.000 0.991 14 S HN 0.541 nan 8.310 nan 0.000 0.471 15 I N 0.021 120.546 120.570 -0.074 0.000 3.108 15 I HA 0.742 4.911 4.170 -0.003 0.000 0.312 15 I C -3.068 172.974 176.117 -0.124 0.000 1.095 15 I CA -3.377 57.842 61.300 -0.134 0.000 1.000 15 I CB 1.581 39.285 38.000 -0.493 0.000 1.229 15 I HN 0.225 nan 8.210 nan 0.000 0.454 16 P HA 0.188 nan 4.420 nan 0.000 0.264 16 P C -2.507 174.743 177.300 -0.082 0.000 1.183 16 P CA -0.367 62.705 63.100 -0.047 0.000 0.763 16 P CB -0.283 31.419 31.700 0.002 0.000 0.807 17 P HA -0.038 nan 4.420 nan 0.000 0.268 17 P C 0.250 177.533 177.300 -0.028 0.000 1.208 17 P CA 0.638 63.716 63.100 -0.036 0.000 0.777 17 P CB 0.105 31.796 31.700 -0.015 0.000 0.875 18 N N -0.851 117.839 118.700 -0.017 0.000 2.741 18 N HA -0.146 4.593 4.740 -0.003 0.000 0.250 18 N C -1.060 174.451 175.510 0.001 0.000 1.115 18 N CA 0.994 54.043 53.050 -0.001 0.000 0.724 18 N CB -1.775 36.714 38.487 0.003 0.000 1.090 18 N HN 0.304 nan 8.380 nan 0.000 0.558 19 T N 1.195 115.736 114.554 -0.021 0.000 2.743 19 T HA 0.181 4.529 4.350 -0.003 0.000 0.293 19 T C -0.316 174.431 174.700 0.079 0.000 0.945 19 T CA -0.498 61.587 62.100 -0.024 0.000 1.030 19 T CB 0.786 69.523 68.868 -0.218 0.000 0.912 19 T HN 0.049 nan 8.240 nan 0.000 0.483 20 D N 3.308 123.754 120.400 0.077 0.000 2.389 20 D HA 0.412 5.050 4.640 -0.003 0.000 0.247 20 D C -0.095 176.307 176.300 0.171 0.000 1.128 20 D CA 0.147 54.181 54.000 0.058 0.000 0.884 20 D CB 0.534 41.343 40.800 0.015 0.000 1.194 20 D HN 0.520 nan 8.370 nan 0.000 0.441 21 F N -0.822 119.120 119.950 -0.014 0.000 2.645 21 F HA 0.575 5.101 4.527 -0.002 0.000 0.310 21 F C -0.606 175.231 175.800 0.061 0.000 1.102 21 F CA -1.361 56.666 58.000 0.045 0.000 0.952 21 F CB 1.139 40.118 39.000 -0.035 0.000 1.326 21 F HN -0.148 nan 8.300 nan 0.000 0.456 22 R N 1.747 122.375 120.500 0.212 0.000 2.457 22 R HA 0.771 5.110 4.340 -0.003 0.000 0.284 22 R C -0.932 175.543 176.300 0.291 0.000 1.024 22 R CA -0.820 55.359 56.100 0.133 0.000 1.025 22 R CB 1.480 31.857 30.300 0.128 0.000 1.063 22 R HN 0.950 nan 8.270 nan 0.000 0.493 23 A N 4.029 126.989 122.820 0.234 0.000 2.332 23 A HA 0.510 4.828 4.320 -0.003 0.000 0.300 23 A C -0.452 177.262 177.584 0.217 0.000 1.153 23 A CA -0.739 51.448 52.037 0.249 0.000 0.764 23 A CB 0.769 19.964 19.000 0.325 0.000 1.174 23 A HN 0.502 nan 8.150 nan 0.000 0.467 24 I N 2.994 123.641 120.570 0.127 0.000 2.312 24 I HA 0.339 4.507 4.170 -0.003 0.000 0.290 24 I C -0.893 175.327 176.117 0.172 0.000 1.008 24 I CA -0.177 61.255 61.300 0.220 0.000 1.226 24 I CB 0.294 38.425 38.000 0.217 0.000 1.371 24 I HN 0.515 nan 8.210 nan 0.000 0.468 25 F N 7.487 127.547 119.950 0.183 0.000 2.421 25 F HA 0.641 5.166 4.527 -0.003 0.000 0.337 25 F C 0.199 176.157 175.800 0.263 0.000 1.105 25 F CA -0.659 57.432 58.000 0.151 0.000 1.049 25 F CB 1.410 40.450 39.000 0.066 0.000 1.139 25 F HN 0.411 nan 8.300 nan 0.000 0.479 26 F N 0.461 120.505 119.950 0.155 0.000 2.773 26 F HA 0.901 5.427 4.527 -0.002 0.000 0.314 26 F C -1.535 174.307 175.800 0.070 0.000 1.160 26 F CA -1.526 56.527 58.000 0.088 0.000 0.920 26 F CB 1.088 40.117 39.000 0.048 0.000 1.323 26 F HN 0.559 nan 8.300 nan 0.000 0.457 27 A N 1.118 124.033 122.820 0.159 0.000 2.454 27 A HA 0.724 5.042 4.320 -0.003 0.000 0.302 27 A C -1.654 175.983 177.584 0.088 0.000 1.079 27 A CA -0.936 51.119 52.037 0.030 0.000 0.731 27 A CB 1.491 20.513 19.000 0.037 0.000 1.299 27 A HN 0.764 nan 8.150 nan 0.000 0.413 28 N N 0.827 119.545 118.700 0.029 0.000 2.841 28 N HA 0.548 5.287 4.740 -0.003 0.000 0.257 28 N C -0.900 174.609 175.510 -0.002 0.000 1.396 28 N CA 0.219 53.295 53.050 0.043 0.000 0.823 28 N CB 1.496 40.016 38.487 0.055 0.000 1.162 28 N HN 0.962 nan 8.380 nan 0.000 0.503 29 A N -0.375 122.439 122.820 -0.010 0.000 2.605 29 A HA 0.712 5.031 4.320 -0.003 0.000 0.294 29 A C 0.013 177.570 177.584 -0.044 0.000 1.062 29 A CA -0.373 51.634 52.037 -0.050 0.000 0.682 29 A CB 0.663 19.623 19.000 -0.067 0.000 1.278 29 A HN 0.293 nan 8.150 nan 0.000 0.410 30 A N 0.134 122.910 122.820 -0.074 0.000 1.984 30 A HA 0.338 4.656 4.320 -0.003 0.000 0.214 30 A C 0.664 178.218 177.584 -0.049 0.000 1.173 30 A CA 0.809 52.814 52.037 -0.052 0.000 0.673 30 A CB -0.180 18.790 19.000 -0.049 0.000 0.830 30 A HN 0.697 nan 8.150 nan 0.000 0.453 31 E N 1.267 121.413 120.200 -0.089 0.000 2.343 31 E HA 0.164 4.512 4.350 -0.003 0.000 0.269 31 E C -0.480 176.122 176.600 0.004 0.000 1.047 31 E CA -0.239 56.138 56.400 -0.038 0.000 0.874 31 E CB 0.376 30.037 29.700 -0.065 0.000 1.033 31 E HN 0.404 nan 8.360 nan 0.000 0.409 32 Q N 2.018 121.847 119.800 0.048 0.000 2.255 32 Q HA -0.032 4.306 4.340 -0.003 0.000 0.280 32 Q C -0.326 175.746 176.000 0.121 0.000 1.068 32 Q CA 0.243 56.073 55.803 0.045 0.000 0.911 32 Q CB 0.507 29.264 28.738 0.032 0.000 1.157 32 Q HN 0.135 nan 8.270 nan 0.000 0.380 33 Q N 2.852 122.693 119.800 0.067 0.000 2.337 33 Q HA 0.146 4.484 4.340 -0.003 0.000 0.255 33 Q C -0.888 175.207 176.000 0.158 0.000 0.997 33 Q CA -0.247 55.637 55.803 0.135 0.000 0.925 33 Q CB 0.546 29.334 28.738 0.083 0.000 1.212 33 Q HN 0.441 nan 8.270 nan 0.000 0.436 34 H N 2.423 121.594 119.070 0.168 0.000 2.911 34 H HA 0.321 4.875 4.556 -0.002 0.000 0.273 34 H C -0.164 175.371 175.328 0.344 0.000 1.157 34 H CA -0.063 56.166 56.048 0.302 0.000 1.402 34 H CB -0.062 29.902 29.762 0.336 0.000 1.463 34 H HN 0.398 nan 8.280 nan 0.000 0.475 35 I N 3.724 124.571 120.570 0.462 0.000 2.330 35 I HA 0.277 4.445 4.170 -0.003 0.000 0.289 35 I C -0.106 176.349 176.117 0.563 0.000 1.001 35 I CA -0.571 61.027 61.300 0.496 0.000 1.193 35 I CB 0.951 39.292 38.000 0.568 0.000 1.345 35 I HN 0.326 nan 8.210 nan 0.000 0.461 36 K N 6.954 127.611 120.400 0.428 0.000 2.270 36 K HA 0.639 4.958 4.320 -0.003 0.000 0.255 36 K C -1.192 175.476 176.600 0.114 0.000 0.936 36 K CA -0.742 55.625 56.287 0.132 0.000 0.809 36 K CB 3.030 35.419 32.500 -0.185 0.000 1.131 36 K HN 0.479 nan 8.250 nan 0.000 0.427 37 L N 3.970 125.134 121.223 -0.099 0.000 2.333 37 L HA 0.552 4.890 4.340 -0.003 0.000 0.280 37 L C -1.605 175.009 176.870 -0.428 0.000 1.004 37 L CA -0.652 54.025 54.840 -0.271 0.000 0.820 37 L CB 0.569 42.638 42.059 0.017 0.000 1.247 37 L HN 0.503 nan 8.230 nan 0.000 0.416 38 F N 4.882 124.725 119.950 -0.179 0.000 2.522 38 F HA 0.591 5.117 4.527 -0.002 0.000 0.324 38 F C -0.106 175.640 175.800 -0.091 0.000 1.077 38 F CA -0.609 57.336 58.000 -0.092 0.000 0.944 38 F CB 1.898 40.853 39.000 -0.075 0.000 1.175 38 F HN 0.182 nan 8.300 nan 0.000 0.468 39 I N 1.703 122.362 120.570 0.149 0.000 2.465 39 I HA 0.614 4.782 4.170 -0.003 0.000 0.291 39 I C 0.531 176.691 176.117 0.071 0.000 1.014 39 I CA -0.384 60.966 61.300 0.084 0.000 1.093 39 I CB 1.398 39.449 38.000 0.085 0.000 1.267 39 I HN 0.842 nan 8.210 nan 0.000 0.431 40 G N 5.341 114.165 108.800 0.038 0.000 2.550 40 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.277 40 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.277 40 G C 0.237 175.146 174.900 0.016 0.000 1.190 40 G CA 0.308 45.421 45.100 0.021 0.000 0.971 40 G HN 0.628 nan 8.290 nan 0.000 0.559 41 D N 0.864 121.270 120.400 0.010 0.000 2.328 41 D HA 0.288 4.927 4.640 -0.003 0.000 0.221 41 D C 1.307 177.611 176.300 0.005 0.000 1.072 41 D CA 0.894 54.891 54.000 -0.005 0.000 0.850 41 D CB 0.333 41.127 40.800 -0.009 0.000 0.922 41 D HN 0.443 nan 8.370 nan 0.000 0.516 42 S N 0.214 115.940 115.700 0.044 0.000 2.572 42 S HA 0.033 4.501 4.470 -0.003 0.000 0.279 42 S C 0.904 175.568 174.600 0.106 0.000 1.341 42 S CA 0.084 58.330 58.200 0.076 0.000 1.043 42 S CB 1.228 64.490 63.200 0.103 0.000 0.887 42 S HN 0.009 nan 8.310 nan 0.000 0.516 43 Q N 1.103 120.960 119.800 0.095 0.000 2.194 43 Q HA 0.271 4.609 4.340 -0.003 0.000 0.214 43 Q C -0.621 175.528 176.000 0.250 0.000 0.838 43 Q CA -0.052 55.801 55.803 0.083 0.000 0.972 43 Q CB 0.616 29.340 28.738 -0.025 0.000 1.131 43 Q HN 0.584 nan 8.270 nan 0.000 0.498 44 E N 1.804 122.145 120.200 0.236 0.000 2.175 44 E HA 0.271 4.619 4.350 -0.003 0.000 0.278 44 E C -2.476 174.173 176.600 0.081 0.000 0.969 44 E CA -2.234 54.263 56.400 0.162 0.000 0.796 44 E CB 1.357 31.093 29.700 0.059 0.000 1.104 44 E HN 0.044 nan 8.360 nan 0.000 0.395 45 P HA 0.040 nan 4.420 nan 0.000 0.271 45 P C 0.070 177.203 177.300 -0.279 0.000 1.216 45 P CA 0.074 62.751 63.100 -0.705 0.000 0.776 45 P CB 0.932 32.114 31.700 -0.863 0.000 0.881 46 A N 2.761 125.454 122.820 -0.211 0.000 2.014 46 A HA 0.315 4.634 4.320 -0.003 0.000 0.218 46 A C 1.071 178.609 177.584 -0.076 0.000 1.163 46 A CA 1.490 53.474 52.037 -0.089 0.000 0.652 46 A CB -0.457 18.525 19.000 -0.031 0.000 0.808 46 A HN 0.729 nan 8.150 nan 0.000 0.449 47 A N -1.951 120.821 122.820 -0.079 0.000 2.549 47 A HA 0.609 4.927 4.320 -0.003 0.000 0.297 47 A C -1.584 175.944 177.584 -0.093 0.000 1.061 47 A CA -0.366 51.629 52.037 -0.070 0.000 0.690 47 A CB 1.071 20.151 19.000 0.135 0.000 1.287 47 A HN 0.812 nan 8.150 nan 0.000 0.402 48 Y N 2.810 122.795 120.300 -0.525 0.000 2.358 48 Y HA 0.590 5.138 4.550 -0.002 0.000 0.324 48 Y C -1.444 173.981 175.900 -0.791 0.000 1.123 48 Y CA -1.128 56.700 58.100 -0.453 0.000 1.067 48 Y CB 1.159 39.444 38.460 -0.291 0.000 1.230 48 Y HN 0.793 nan 8.280 nan 0.000 0.429 49 H N 4.435 123.291 119.070 -0.356 0.000 2.768 49 H HA 0.454 5.008 4.556 -0.003 0.000 0.371 49 H C -1.095 173.988 175.328 -0.408 0.000 1.151 49 H CA -1.017 54.729 56.048 -0.504 0.000 1.165 49 H CB 2.645 32.091 29.762 -0.526 0.000 1.722 49 H HN 0.515 nan 8.280 nan 0.000 0.543 50 K N 3.052 123.247 120.400 -0.343 0.000 2.404 50 K HA 0.476 4.794 4.320 -0.003 0.000 0.257 50 K C -0.930 175.563 176.600 -0.180 0.000 1.026 50 K CA -0.232 55.831 56.287 -0.372 0.000 0.951 50 K CB 0.796 32.986 32.500 -0.516 0.000 1.203 50 K HN 0.309 nan 8.250 nan 0.000 0.446 51 L N 2.036 123.209 121.223 -0.083 0.000 2.401 51 L HA 0.521 4.860 4.340 -0.003 0.000 0.266 51 L C 0.272 177.139 176.870 -0.005 0.000 0.991 51 L CA -0.919 53.907 54.840 -0.024 0.000 0.818 51 L CB 2.190 44.270 42.059 0.034 0.000 1.321 51 L HN 0.603 nan 8.230 nan 0.000 0.413 52 T N -3.181 111.372 114.554 -0.002 0.000 2.919 52 T HA 0.280 4.628 4.350 -0.003 0.000 0.282 52 T C 0.964 175.681 174.700 0.029 0.000 1.020 52 T CA -0.339 61.766 62.100 0.008 0.000 0.994 52 T CB 1.567 70.433 68.868 -0.002 0.000 1.180 52 T HN 0.515 nan 8.240 nan 0.000 0.566 53 T N 0.998 115.571 114.554 0.030 0.000 2.665 53 T HA -0.100 4.248 4.350 -0.003 0.000 0.268 53 T C 1.949 176.672 174.700 0.038 0.000 1.035 53 T CA 1.098 63.227 62.100 0.049 0.000 1.151 53 T CB -0.247 68.643 68.868 0.036 0.000 0.862 53 T HN 0.419 nan 8.240 nan 0.000 0.438 54 R N 1.386 121.898 120.500 0.020 0.000 2.280 54 R HA 0.046 4.385 4.340 -0.003 0.000 0.207 54 R C 1.534 177.839 176.300 0.007 0.000 1.043 54 R CA 0.474 56.581 56.100 0.011 0.000 1.006 54 R CB -0.526 29.777 30.300 0.005 0.000 0.885 54 R HN 0.483 nan 8.270 nan 0.000 0.467 55 D N 0.106 120.512 120.400 0.010 0.000 2.312 55 D HA 0.010 4.648 4.640 -0.003 0.000 0.211 55 D C 1.206 177.510 176.300 0.006 0.000 0.964 55 D CA 1.017 55.018 54.000 0.001 0.000 0.877 55 D CB 0.116 40.911 40.800 -0.007 0.000 0.924 55 D HN 0.269 nan 8.370 nan 0.000 0.515 56 G N 1.583 110.399 108.800 0.026 0.000 2.601 56 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.261 56 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.261 56 G C -2.415 172.517 174.900 0.054 0.000 1.289 56 G CA -0.221 44.895 45.100 0.027 0.000 0.920 56 G HN 0.160 nan 8.290 nan 0.000 0.571 57 P HA 0.625 nan 4.420 nan 0.000 0.283 57 P C -0.836 176.466 177.300 0.003 0.000 1.271 57 P CA -0.562 62.579 63.100 0.068 0.000 0.841 57 P CB 1.470 33.172 31.700 0.004 0.000 1.122 58 R N 0.610 121.117 120.500 0.011 0.000 2.744 58 R HA 0.481 4.820 4.340 -0.003 0.000 0.279 58 R C -0.499 175.831 176.300 0.050 0.000 0.977 58 R CA -0.678 55.328 56.100 -0.156 0.000 0.906 58 R CB 2.147 31.996 30.300 -0.753 0.000 1.197 58 R HN 0.597 nan 8.270 nan 0.000 0.463 59 E N 1.240 121.460 120.200 0.034 0.000 2.218 59 E HA 0.597 4.946 4.350 -0.003 0.000 0.263 59 E C -1.430 175.254 176.600 0.140 0.000 0.879 59 E CA -0.548 55.937 56.400 0.142 0.000 0.762 59 E CB 1.797 31.549 29.700 0.087 0.000 1.166 59 E HN 0.694 nan 8.360 nan 0.000 0.415 60 A N 3.164 126.129 122.820 0.243 0.000 2.337 60 A HA 0.684 5.002 4.320 -0.003 0.000 0.331 60 A C -0.603 177.001 177.584 0.034 0.000 1.137 60 A CA -0.564 51.571 52.037 0.163 0.000 0.807 60 A CB 1.841 21.012 19.000 0.285 0.000 1.250 60 A HN 0.554 nan 8.150 nan 0.000 0.468 61 T N 2.177 116.694 114.554 -0.061 0.000 2.809 61 T HA 0.626 4.975 4.350 -0.003 0.000 0.284 61 T C -0.517 174.017 174.700 -0.277 0.000 0.992 61 T CA -0.052 61.946 62.100 -0.169 0.000 0.957 61 T CB 0.272 69.085 68.868 -0.091 0.000 0.942 61 T HN 0.485 nan 8.240 nan 0.000 0.439 62 L N 2.535 123.410 121.223 -0.580 0.000 2.322 62 L HA 0.669 5.007 4.340 -0.003 0.000 0.252 62 L C -0.363 176.146 176.870 -0.603 0.000 1.055 62 L CA -1.196 53.272 54.840 -0.620 0.000 0.849 62 L CB 2.150 43.725 42.059 -0.807 0.000 1.446 62 L HN 0.465 nan 8.230 nan 0.000 0.416 63 N N -0.580 117.976 118.700 -0.239 0.000 2.284 63 N HA 0.153 4.891 4.740 -0.003 0.000 0.300 63 N C 0.368 175.995 175.510 0.196 0.000 1.047 63 N CA -0.124 52.921 53.050 -0.008 0.000 0.821 63 N CB 2.204 40.681 38.487 -0.016 0.000 1.337 63 N HN 0.676 nan 8.380 nan 0.000 0.482 64 S N 1.929 117.779 115.700 0.249 0.000 2.555 64 S HA 0.105 4.573 4.470 -0.003 0.000 0.230 64 S C 1.358 175.983 174.600 0.041 0.000 0.978 64 S CA 0.729 59.009 58.200 0.133 0.000 0.934 64 S CB -0.636 62.493 63.200 -0.118 0.000 0.766 64 S HN 1.013 nan 8.310 nan 0.000 0.533 65 G N 3.607 112.430 108.800 0.039 0.000 2.622 65 G HA2 -0.496 3.462 3.960 -0.003 0.000 0.307 65 G HA3 -0.496 3.462 3.960 -0.003 0.000 0.307 65 G C 0.542 175.442 174.900 -0.000 0.000 1.226 65 G CA 0.543 45.653 45.100 0.018 0.000 0.997 65 G HN 0.848 nan 8.290 nan 0.000 0.551 66 N N 2.498 121.197 118.700 -0.001 0.000 2.571 66 N HA 0.325 5.064 4.740 -0.003 0.000 0.189 66 N C 1.742 177.239 175.510 -0.021 0.000 1.154 66 N CA 2.022 55.067 53.050 -0.008 0.000 0.907 66 N CB -0.059 38.425 38.487 -0.004 0.000 0.977 66 N HN 2.392 nan 8.380 nan 0.000 0.449 67 G N -1.077 107.701 108.800 -0.037 0.000 2.218 67 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.216 67 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.216 67 G C -0.429 174.428 174.900 -0.072 0.000 0.994 67 G CA -0.183 44.874 45.100 -0.072 0.000 0.637 67 G HN 0.317 nan 8.290 nan 0.000 0.505 68 K N 0.844 121.222 120.400 -0.037 0.000 2.248 68 K HA 0.685 5.003 4.320 -0.003 0.000 0.281 68 K C -0.096 176.492 176.600 -0.020 0.000 1.054 68 K CA -0.283 55.994 56.287 -0.016 0.000 0.903 68 K CB 1.539 34.037 32.500 -0.003 0.000 1.077 68 K HN 0.385 nan 8.250 nan 0.000 0.474 69 I N 3.999 124.565 120.570 -0.007 0.000 2.465 69 I HA 0.399 4.568 4.170 -0.003 0.000 0.291 69 I C 0.210 176.344 176.117 0.028 0.000 1.014 69 I CA -0.845 60.428 61.300 -0.045 0.000 1.093 69 I CB 1.633 39.527 38.000 -0.176 0.000 1.267 69 I HN 0.481 nan 8.210 nan 0.000 0.431 70 R N 4.500 124.963 120.500 -0.062 0.000 2.837 70 R HA 0.755 5.093 4.340 -0.003 0.000 0.271 70 R C -1.927 174.280 176.300 -0.156 0.000 0.993 70 R CA -0.752 55.356 56.100 0.014 0.000 0.931 70 R CB 1.869 32.205 30.300 0.060 0.000 1.206 70 R HN 0.250 nan 8.270 nan 0.000 0.474 71 F N -0.022 120.094 119.950 0.276 0.000 2.546 71 F HA 0.438 4.963 4.527 -0.003 0.000 0.320 71 F C -0.253 175.708 175.800 0.268 0.000 1.076 71 F CA -0.740 57.436 58.000 0.292 0.000 0.928 71 F CB 2.720 41.858 39.000 0.229 0.000 1.189 71 F HN 0.474 nan 8.300 nan 0.000 0.465 72 E N 1.732 122.235 120.200 0.504 0.000 2.218 72 E HA 0.568 4.916 4.350 -0.003 0.000 0.263 72 E C -1.526 175.271 176.600 0.329 0.000 0.879 72 E CA -0.725 55.888 56.400 0.356 0.000 0.762 72 E CB 2.698 32.612 29.700 0.358 0.000 1.166 72 E HN 0.252 nan 8.360 nan 0.000 0.415 73 V N 2.497 122.559 119.914 0.247 0.000 2.417 73 V HA 0.495 4.614 4.120 -0.003 0.000 0.291 73 V C -0.240 175.953 176.094 0.165 0.000 1.024 73 V CA -0.585 61.846 62.300 0.218 0.000 0.861 73 V CB 1.488 33.406 31.823 0.159 0.000 0.985 73 V HN 0.759 nan 8.190 nan 0.000 0.436 74 S N 3.604 119.414 115.700 0.183 0.000 2.549 74 S HA 0.905 5.373 4.470 -0.003 0.000 0.280 74 S C -1.213 173.462 174.600 0.124 0.000 1.109 74 S CA -0.751 57.516 58.200 0.110 0.000 0.905 74 S CB 2.191 65.421 63.200 0.050 0.000 1.081 74 S HN 0.462 nan 8.310 nan 0.000 0.477 75 V N 2.059 122.016 119.914 0.070 0.000 2.612 75 V HA 0.488 4.606 4.120 -0.003 0.000 0.301 75 V C -0.202 175.918 176.094 0.045 0.000 1.059 75 V CA -0.907 61.450 62.300 0.095 0.000 0.886 75 V CB 0.999 32.878 31.823 0.093 0.000 1.007 75 V HN 1.141 nan 8.190 nan 0.000 0.426 76 N N 3.451 122.168 118.700 0.028 0.000 2.727 76 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 76 N C 1.115 176.613 175.510 -0.021 0.000 1.048 76 N CA 0.913 53.971 53.050 0.014 0.000 0.714 76 N CB -0.708 37.816 38.487 0.060 0.000 0.959 76 N HN 1.561 nan 8.380 nan 0.000 0.544 77 G N -1.086 107.666 108.800 -0.079 0.000 2.184 77 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.264 77 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.264 77 G C -0.069 174.813 174.900 -0.029 0.000 0.975 77 G CA 0.905 45.965 45.100 -0.067 0.000 0.642 77 G HN 0.486 nan 8.290 nan 0.000 0.536 78 K N 0.926 121.321 120.400 -0.009 0.000 2.244 78 K HA 0.506 4.825 4.320 -0.003 0.000 0.260 78 K C -2.771 173.843 176.600 0.023 0.000 0.951 78 K CA -2.162 54.131 56.287 0.009 0.000 0.826 78 K CB 2.207 34.718 32.500 0.018 0.000 1.108 78 K HN -0.045 nan 8.250 nan 0.000 0.433 79 P HA 0.048 nan 4.420 nan 0.000 0.271 79 P C -0.800 176.525 177.300 0.041 0.000 1.220 79 P CA -0.042 63.084 63.100 0.042 0.000 0.768 79 P CB 0.799 32.522 31.700 0.037 0.000 0.848 80 S N 1.511 117.242 115.700 0.051 0.000 2.601 80 S HA 0.516 4.984 4.470 -0.003 0.000 0.271 80 S C 0.330 174.951 174.600 0.037 0.000 1.305 80 S CA -0.512 57.705 58.200 0.028 0.000 1.022 80 S CB 0.642 63.856 63.200 0.024 0.000 0.940 80 S HN 0.560 nan 8.310 nan 0.000 0.525 81 A N 2.248 125.077 122.820 0.015 0.000 2.425 81 A HA 0.550 4.868 4.320 -0.003 0.000 0.249 81 A C 0.626 178.290 177.584 0.133 0.000 1.084 81 A CA -0.315 51.774 52.037 0.087 0.000 0.781 81 A CB -0.154 18.925 19.000 0.132 0.000 1.019 81 A HN 0.837 nan 8.150 nan 0.000 0.490 82 T N -0.836 113.819 114.554 0.170 0.000 2.901 82 T HA 0.737 5.085 4.350 -0.003 0.000 0.293 82 T C -1.061 173.722 174.700 0.138 0.000 1.084 82 T CA -0.686 61.507 62.100 0.154 0.000 1.008 82 T CB 2.064 70.991 68.868 0.099 0.000 1.170 82 T HN 0.606 nan 8.240 nan 0.000 0.509 83 D N -0.957 119.498 120.400 0.092 0.000 2.596 83 D HA 0.762 5.401 4.640 -0.003 0.000 0.262 83 D C -1.446 174.850 176.300 -0.007 0.000 1.210 83 D CA -0.311 53.695 54.000 0.010 0.000 0.873 83 D CB 2.257 43.034 40.800 -0.038 0.000 1.408 83 D HN 1.080 nan 8.370 nan 0.000 0.441 84 A N 0.484 123.280 122.820 -0.040 0.000 2.610 84 A HA 0.874 5.192 4.320 -0.003 0.000 0.291 84 A C -1.251 176.322 177.584 -0.017 0.000 1.086 84 A CA -0.668 51.352 52.037 -0.029 0.000 0.677 84 A CB 1.671 20.562 19.000 -0.182 0.000 1.278 84 A HN 0.663 nan 8.150 nan 0.000 0.414 85 R N 0.022 120.578 120.500 0.094 0.000 2.752 85 R HA 0.824 5.162 4.340 -0.003 0.000 0.271 85 R C -1.901 174.562 176.300 0.272 0.000 1.026 85 R CA -0.893 55.271 56.100 0.107 0.000 0.901 85 R CB 0.859 31.200 30.300 0.069 0.000 1.243 85 R HN 0.504 nan 8.270 nan 0.000 0.463 86 L N 0.570 121.925 121.223 0.220 0.000 2.334 86 L HA 0.742 5.080 4.340 -0.003 0.000 0.275 86 L C -0.170 176.786 176.870 0.144 0.000 1.036 86 L CA -0.802 54.188 54.840 0.251 0.000 0.807 86 L CB 2.026 44.223 42.059 0.230 0.000 1.231 86 L HN 0.973 nan 8.230 nan 0.000 0.438 87 A N 3.066 125.967 122.820 0.134 0.000 3.453 87 A HA 0.452 4.770 4.320 -0.003 0.000 0.262 87 A C -2.537 175.104 177.584 0.096 0.000 1.026 87 A CA -0.930 51.153 52.037 0.076 0.000 0.938 87 A CB -0.217 18.805 19.000 0.035 0.000 1.246 87 A HN 0.375 nan 8.150 nan 0.000 0.546 88 P HA 0.318 nan 4.420 nan 0.000 0.272 88 P C -0.392 176.938 177.300 0.051 0.000 1.223 88 P CA 0.158 63.291 63.100 0.055 0.000 0.784 88 P CB 1.146 32.831 31.700 -0.024 0.000 0.923 89 I N 2.913 123.541 120.570 0.097 0.000 2.321 89 I HA 0.208 4.376 4.170 -0.003 0.000 0.291 89 I C 0.447 176.512 176.117 -0.087 0.000 0.998 89 I CA -0.427 60.893 61.300 0.033 0.000 1.227 89 I CB 0.631 38.710 38.000 0.132 0.000 1.368 89 I HN 0.172 nan 8.210 nan 0.000 0.466 90 N N 5.516 124.102 118.700 -0.191 0.000 2.417 90 N HA 0.555 5.293 4.740 -0.003 0.000 0.274 90 N C -0.208 174.989 175.510 -0.521 0.000 0.987 90 N CA -0.193 52.649 53.050 -0.346 0.000 0.912 90 N CB 2.471 40.838 38.487 -0.199 0.000 1.177 90 N HN 0.786 nan 8.380 nan 0.000 0.490 91 G N 0.933 109.079 108.800 -1.091 0.000 3.022 91 G HA2 0.522 4.480 3.960 -0.003 0.000 0.284 91 G HA3 0.522 4.480 3.960 -0.003 0.000 0.284 91 G C -1.103 173.378 174.900 -0.698 0.000 1.375 91 G CA -0.404 44.108 45.100 -0.980 0.000 0.902 91 G HN 0.177 nan 8.290 nan 0.000 0.538 92 K N 0.640 120.956 120.400 -0.141 0.000 2.324 92 K HA 0.412 4.730 4.320 -0.003 0.000 0.253 92 K C -0.457 176.338 176.600 0.325 0.000 0.932 92 K CA -0.679 55.665 56.287 0.094 0.000 0.799 92 K CB 2.776 35.298 32.500 0.037 0.000 1.154 92 K HN 0.453 nan 8.250 nan 0.000 0.425 93 K N 0.249 120.828 120.400 0.298 0.000 2.120 93 K HA 0.037 4.355 4.320 -0.003 0.000 0.245 93 K C 1.482 178.146 176.600 0.107 0.000 1.024 93 K CA 0.153 56.557 56.287 0.195 0.000 0.906 93 K CB 0.498 33.083 32.500 0.143 0.000 1.051 93 K HN 0.709 nan 8.250 nan 0.000 0.491 94 S N 0.585 116.322 115.700 0.063 0.000 2.392 94 S HA -0.217 4.251 4.470 -0.003 0.000 0.232 94 S C 1.248 175.870 174.600 0.038 0.000 1.041 94 S CA 1.959 60.184 58.200 0.041 0.000 1.026 94 S CB -0.469 62.744 63.200 0.022 0.000 0.845 94 S HN 0.788 nan 8.310 nan 0.000 0.465 95 D N 0.167 120.591 120.400 0.040 0.000 2.328 95 D HA 0.282 4.920 4.640 -0.003 0.000 0.226 95 D C 1.431 177.752 176.300 0.035 0.000 1.066 95 D CA 0.611 54.631 54.000 0.033 0.000 0.861 95 D CB -0.570 40.247 40.800 0.028 0.000 0.912 95 D HN 0.659 nan 8.370 nan 0.000 0.521 96 G N 0.142 108.968 108.800 0.044 0.000 2.225 96 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.254 96 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.254 96 G C 0.475 175.398 174.900 0.038 0.000 0.988 96 G CA 0.494 45.616 45.100 0.037 0.000 0.625 96 G HN 0.852 nan 8.290 nan 0.000 0.527 97 S N 1.429 117.160 115.700 0.051 0.000 2.617 97 S HA 0.715 5.183 4.470 -0.003 0.000 0.269 97 S C -1.915 172.728 174.600 0.071 0.000 1.292 97 S CA -0.813 57.416 58.200 0.050 0.000 1.010 97 S CB 2.428 65.658 63.200 0.050 0.000 0.944 97 S HN 0.386 nan 8.310 nan 0.000 0.536 98 P HA 0.442 nan 4.420 nan 0.000 0.279 98 P C -0.973 176.390 177.300 0.105 0.000 1.252 98 P CA -0.511 62.593 63.100 0.005 0.000 0.811 98 P CB 0.368 32.046 31.700 -0.036 0.000 1.035 99 F N -1.867 118.084 119.950 0.002 0.000 2.613 99 F HA 0.823 5.348 4.527 -0.002 0.000 0.314 99 F C -1.133 174.663 175.800 -0.007 0.000 1.075 99 F CA -0.871 57.128 58.000 -0.001 0.000 0.945 99 F CB 1.339 40.338 39.000 -0.001 0.000 1.310 99 F HN 0.093 nan 8.300 nan 0.000 0.467 100 T N 1.969 116.633 114.554 0.183 0.000 2.921 100 T HA 0.611 4.959 4.350 -0.003 0.000 0.297 100 T C -1.409 173.374 174.700 0.139 0.000 1.013 100 T CA -0.638 61.496 62.100 0.058 0.000 0.990 100 T CB 1.795 70.653 68.868 -0.017 0.000 1.023 100 T HN 0.611 nan 8.240 nan 0.000 0.447 101 V N 4.194 124.181 119.914 0.121 0.000 2.409 101 V HA 0.457 4.576 4.120 -0.003 0.000 0.291 101 V C -0.168 175.789 176.094 -0.228 0.000 1.020 101 V CA -1.062 61.218 62.300 -0.033 0.000 0.848 101 V CB 1.633 33.535 31.823 0.131 0.000 0.990 101 V HN 0.774 nan 8.190 nan 0.000 0.430 102 N N 3.569 121.843 118.700 -0.710 0.000 2.498 102 N HA 0.645 5.383 4.740 -0.003 0.000 0.287 102 N C -1.180 173.543 175.510 -1.312 0.000 1.097 102 N CA -0.049 52.360 53.050 -1.069 0.000 0.973 102 N CB 1.910 39.173 38.487 -2.040 0.000 1.153 102 N HN 0.467 nan 8.380 nan 0.000 0.472 103 F N -0.621 118.956 119.950 -0.622 0.000 2.588 103 F HA 0.542 5.067 4.527 -0.003 0.000 0.310 103 F C 0.744 176.469 175.800 -0.125 0.000 1.082 103 F CA -0.832 56.986 58.000 -0.304 0.000 0.929 103 F CB 2.284 41.207 39.000 -0.128 0.000 1.254 103 F HN 0.343 nan 8.300 nan 0.000 0.455 104 G N 2.003 110.920 108.800 0.195 0.000 2.524 104 G HA2 0.808 4.766 3.960 -0.003 0.000 0.310 104 G HA3 0.808 4.766 3.960 -0.003 0.000 0.310 104 G C -1.633 173.361 174.900 0.157 0.000 1.279 104 G CA -0.710 44.492 45.100 0.170 0.000 0.974 104 G HN 0.554 nan 8.290 nan 0.000 0.484 105 I N 0.689 121.435 120.570 0.293 0.000 2.619 105 I HA 0.408 4.576 4.170 -0.003 0.000 0.292 105 I C -0.767 175.468 176.117 0.197 0.000 1.100 105 I CA -1.059 60.339 61.300 0.164 0.000 1.043 105 I CB 2.612 40.682 38.000 0.118 0.000 1.239 105 I HN 0.134 nan 8.210 nan 0.000 0.420 106 V N 6.049 125.956 119.914 -0.011 0.000 2.540 106 V HA 0.621 4.739 4.120 -0.003 0.000 0.302 106 V C -0.146 175.871 176.094 -0.129 0.000 1.035 106 V CA -0.671 61.572 62.300 -0.094 0.000 0.873 106 V CB 2.089 33.681 31.823 -0.385 0.000 0.992 106 V HN 0.548 nan 8.190 nan 0.000 0.428 107 V N 1.637 121.523 119.914 -0.047 0.000 3.126 107 V HA 1.084 5.203 4.120 -0.003 0.000 0.314 107 V C -0.318 175.804 176.094 0.048 0.000 1.138 107 V CA -0.575 61.714 62.300 -0.019 0.000 1.034 107 V CB 2.145 33.993 31.823 0.041 0.000 1.075 107 V HN 1.098 nan 8.190 nan 0.000 0.442 108 S N 0.202 115.927 115.700 0.042 0.000 2.547 108 S HA 0.748 5.217 4.470 -0.003 0.000 0.270 108 S C -1.286 173.218 174.600 -0.160 0.000 1.150 108 S CA -0.581 57.625 58.200 0.009 0.000 0.850 108 S CB 1.973 65.171 63.200 -0.004 0.000 1.118 108 S HN 1.354 nan 8.310 nan 0.000 0.461 109 E N 0.740 120.720 120.200 -0.368 0.000 2.218 109 E HA 0.461 4.809 4.350 -0.003 0.000 0.263 109 E C -0.374 176.080 176.600 -0.243 0.000 0.879 109 E CA -0.595 55.489 56.400 -0.527 0.000 0.762 109 E CB 1.430 30.366 29.700 -1.273 0.000 1.166 109 E HN 0.690 nan 8.360 nan 0.000 0.415 110 D N 3.224 123.549 120.400 -0.125 0.000 2.349 110 D HA 0.181 4.819 4.640 -0.003 0.000 0.215 110 D C 1.166 177.513 176.300 0.079 0.000 1.016 110 D CA 0.626 54.623 54.000 -0.006 0.000 0.870 110 D CB 0.379 41.184 40.800 0.009 0.000 0.917 110 D HN 0.645 nan 8.370 nan 0.000 0.524 111 G N -0.245 108.577 108.800 0.037 0.000 2.231 111 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.206 111 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.206 111 G C 0.821 175.756 174.900 0.059 0.000 0.996 111 G CA 0.116 45.237 45.100 0.034 0.000 0.645 111 G HN 0.395 nan 8.290 nan 0.000 0.498 112 H N 1.529 120.573 119.070 -0.044 0.000 2.495 112 H HA 0.303 4.857 4.556 -0.003 0.000 0.287 112 H C 1.451 176.768 175.328 -0.019 0.000 1.033 112 H CA 1.793 57.826 56.048 -0.024 0.000 1.307 112 H CB 0.260 30.012 29.762 -0.017 0.000 1.401 112 H HN 0.780 nan 8.280 nan 0.000 0.555 113 D N -2.497 117.955 120.400 0.087 0.000 3.557 113 D HA 0.132 4.771 4.640 -0.003 0.000 0.331 113 D C -0.176 176.141 176.300 0.028 0.000 1.442 113 D CA -0.076 53.955 54.000 0.051 0.000 0.971 113 D CB 0.057 40.891 40.800 0.056 0.000 1.423 113 D HN -0.053 nan 8.370 nan 0.000 0.604 114 S N -1.273 114.465 115.700 0.063 0.000 2.902 114 S HA 0.234 4.702 4.470 -0.003 0.000 0.250 114 S C 0.005 174.737 174.600 0.221 0.000 1.046 114 S CA -0.109 58.176 58.200 0.142 0.000 1.069 114 S CB -0.316 62.993 63.200 0.182 0.000 0.967 114 S HN 0.475 nan 8.310 nan 0.000 0.530 115 D N 0.789 121.256 120.400 0.110 0.000 2.317 115 D HA -0.115 4.523 4.640 -0.003 0.000 0.211 115 D C 0.357 176.778 176.300 0.202 0.000 0.966 115 D CA 0.156 54.234 54.000 0.130 0.000 0.876 115 D CB -0.871 39.968 40.800 0.065 0.000 0.927 115 D HN 0.383 nan 8.370 nan 0.000 0.519 116 Y N 0.251 120.555 120.300 0.006 0.000 3.978 116 Y HA -0.290 4.258 4.550 -0.003 0.000 0.219 116 Y C 0.622 176.508 175.900 -0.023 0.000 1.153 116 Y CA 0.865 58.962 58.100 -0.005 0.000 1.718 116 Y CB -2.466 35.991 38.460 -0.005 0.000 1.541 116 Y HN 0.392 nan 8.280 nan 0.000 0.640 117 N N -1.983 116.739 118.700 0.036 0.000 2.200 117 N HA 0.065 4.803 4.740 -0.003 0.000 0.224 117 N C 0.652 176.128 175.510 -0.056 0.000 1.179 117 N CA 0.553 53.603 53.050 0.001 0.000 0.877 117 N CB 0.230 38.738 38.487 0.035 0.000 1.072 117 N HN 0.234 nan 8.380 nan 0.000 0.519 118 D N 0.592 120.950 120.400 -0.071 0.000 2.103 118 D HA 0.044 4.682 4.640 -0.003 0.000 0.199 118 D C 0.587 176.840 176.300 -0.077 0.000 0.978 118 D CA 1.257 55.214 54.000 -0.071 0.000 0.829 118 D CB -0.105 40.645 40.800 -0.083 0.000 0.981 118 D HN 0.406 nan 8.370 nan 0.000 0.464 119 G N 0.273 109.019 108.800 -0.089 0.000 2.626 119 G HA2 0.598 4.556 3.960 -0.003 0.000 0.304 119 G HA3 0.598 4.556 3.960 -0.003 0.000 0.304 119 G C -0.747 174.035 174.900 -0.197 0.000 1.385 119 G CA -0.412 44.631 45.100 -0.095 0.000 0.957 119 G HN -0.010 nan 8.290 nan 0.000 0.504 120 I N 1.697 122.037 120.570 -0.383 0.000 2.608 120 I HA 0.499 4.667 4.170 -0.003 0.000 0.295 120 I C -0.641 175.173 176.117 -0.506 0.000 1.049 120 I CA -1.182 59.795 61.300 -0.538 0.000 1.063 120 I CB 2.678 40.114 38.000 -0.940 0.000 1.248 120 I HN 0.110 nan 8.210 nan 0.000 0.424 121 V N 5.997 125.649 119.914 -0.436 0.000 2.656 121 V HA 0.472 4.590 4.120 -0.003 0.000 0.307 121 V C -0.460 175.498 176.094 -0.226 0.000 1.051 121 V CA -0.722 61.310 62.300 -0.447 0.000 0.893 121 V CB 2.419 33.789 31.823 -0.755 0.000 0.999 121 V HN 0.384 nan 8.190 nan 0.000 0.426 122 V N 5.746 125.634 119.914 -0.044 0.000 2.448 122 V HA 0.509 4.628 4.120 -0.003 0.000 0.295 122 V C -0.251 175.915 176.094 0.120 0.000 1.025 122 V CA -0.462 61.897 62.300 0.097 0.000 0.859 122 V CB 1.675 33.639 31.823 0.235 0.000 0.988 122 V HN 0.629 nan 8.190 nan 0.000 0.431 123 L N 4.580 125.877 121.223 0.123 0.000 2.334 123 L HA 0.713 5.051 4.340 -0.003 0.000 0.275 123 L C -0.257 176.748 176.870 0.224 0.000 1.036 123 L CA -0.304 54.657 54.840 0.201 0.000 0.807 123 L CB 1.647 43.728 42.059 0.037 0.000 1.231 123 L HN 0.672 nan 8.230 nan 0.000 0.438 124 Q N 2.455 122.409 119.800 0.257 0.000 2.340 124 Q HA 0.500 4.838 4.340 -0.003 0.000 0.276 124 Q C -2.117 174.009 176.000 0.210 0.000 1.048 124 Q CA -0.732 54.999 55.803 -0.120 0.000 0.832 124 Q CB 2.652 31.139 28.738 -0.419 0.000 1.373 124 Q HN 0.599 nan 8.270 nan 0.000 0.409 125 W N 2.102 123.241 121.300 -0.269 0.000 3.066 125 W HA 0.725 5.383 4.660 -0.003 0.000 0.330 125 W C -3.083 173.353 176.519 -0.138 0.000 1.253 125 W CA -1.735 55.542 57.345 -0.114 0.000 1.187 125 W CB 0.201 29.655 29.460 -0.010 0.000 1.434 125 W HN 0.366 nan 8.180 nan 0.000 0.572 126 P HA 0.222 nan 4.420 nan 0.000 0.277 126 P C 0.246 177.604 177.300 0.096 0.000 1.271 126 P CA -0.107 63.109 63.100 0.193 0.000 0.795 126 P CB 1.747 33.531 31.700 0.141 0.000 1.101 127 I N -4.117 116.513 120.570 0.099 0.000 4.147 127 I HA 0.405 4.573 4.170 -0.003 0.000 0.329 127 I C 0.825 176.962 176.117 0.033 0.000 1.424 127 I CA -0.497 60.838 61.300 0.059 0.000 1.127 127 I CB 0.135 38.174 38.000 0.065 0.000 1.128 127 I HN 0.153 nan 8.210 nan 0.000 0.417 128 G N 0.000 108.819 108.800 0.032 0.000 5.446 128 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 128 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 128 G CA 0.000 45.111 45.100 0.018 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925