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 2wnc_1_D DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER RAG 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.354 176.300 0.090 0.000 2.045 -2 D CA 0.000 54.028 54.000 0.047 0.000 0.868 -2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 -1 K N 1.035 121.469 120.400 0.057 0.000 2.103 -1 K HA 0.023 4.343 4.320 0.000 0.000 0.204 -1 K C 2.084 178.712 176.600 0.047 0.000 1.052 -1 K CA 0.553 56.868 56.287 0.048 0.000 0.945 -1 K CB 0.317 32.834 32.500 0.029 0.000 0.722 -1 K HN -0.014 nan 8.250 nan 0.000 0.443 0 L N 1.071 122.325 121.223 0.051 0.000 2.079 0 L HA -0.218 4.122 4.340 0.000 0.000 0.210 0 L C 2.307 179.213 176.870 0.060 0.000 1.081 0 L CA 1.906 56.772 54.840 0.044 0.000 0.752 0 L CB -0.563 41.522 42.059 0.042 0.000 0.896 0 L HN 0.229 nan 8.230 nan 0.000 0.433 1 H N -1.175 117.891 119.070 -0.008 0.000 2.299 1 H HA -0.128 4.428 4.556 0.000 0.000 0.302 1 H C 2.495 177.818 175.328 -0.007 0.000 1.078 1 H CA 1.934 57.977 56.048 -0.009 0.000 1.323 1 H CB -0.174 29.584 29.762 -0.007 0.000 1.381 1 H HN 0.523 nan 8.280 nan 0.000 0.498 2 S N -0.336 115.392 115.700 0.048 0.000 2.374 2 S HA -0.300 4.170 4.470 0.000 0.000 0.227 2 S C 2.215 176.778 174.600 -0.060 0.000 1.037 2 S CA 1.717 59.910 58.200 -0.012 0.000 1.024 2 S CB -0.463 62.761 63.200 0.040 0.000 0.861 2 S HN 0.651 nan 8.310 nan 0.000 0.456 3 Q N 0.821 120.596 119.800 -0.041 0.000 2.124 3 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 3 Q C 2.388 178.335 176.000 -0.088 0.000 0.977 3 Q CA 1.373 57.144 55.803 -0.053 0.000 0.850 3 Q CB -0.521 28.201 28.738 -0.027 0.000 0.901 3 Q HN 0.795 nan 8.270 nan 0.000 0.429 4 A N 0.735 123.490 122.820 -0.107 0.000 1.930 4 A HA -0.176 4.144 4.320 0.000 0.000 0.217 4 A C 1.720 179.206 177.584 -0.164 0.000 1.175 4 A CA 1.381 53.340 52.037 -0.129 0.000 0.627 4 A CB -0.468 18.453 19.000 -0.131 0.000 0.815 4 A HN 0.376 nan 8.150 nan 0.000 0.443 5 N N -0.081 118.490 118.700 -0.215 0.000 2.120 5 N HA -0.135 4.605 4.740 0.000 0.000 0.188 5 N C 1.584 177.014 175.510 -0.133 0.000 1.024 5 N CA 1.463 54.419 53.050 -0.155 0.000 0.852 5 N CB -0.521 37.872 38.487 -0.157 0.000 1.003 5 N HN 0.416 nan 8.380 nan 0.000 0.424 6 L N 0.873 121.991 121.223 -0.176 0.000 2.027 6 L HA 0.062 4.402 4.340 0.000 0.000 0.206 6 L C 2.158 178.837 176.870 -0.319 0.000 1.074 6 L CA 1.349 56.021 54.840 -0.279 0.000 0.745 6 L CB -0.683 41.253 42.059 -0.204 0.000 0.898 6 L HN 0.070 nan 8.230 nan 0.000 0.433 7 M N -0.948 118.528 119.600 -0.206 0.000 2.149 7 M HA -0.242 4.238 4.480 0.000 0.000 0.261 7 M C 2.437 178.629 176.300 -0.181 0.000 1.064 7 M CA 1.866 57.061 55.300 -0.174 0.000 1.102 7 M CB -0.257 32.278 32.600 -0.108 0.000 1.369 7 M HN 0.223 nan 8.290 nan 0.000 0.408 8 R N 0.273 120.685 120.500 -0.148 0.000 2.070 8 R HA -0.188 4.152 4.340 0.000 0.000 0.233 8 R C 2.084 178.292 176.300 -0.154 0.000 1.137 8 R CA 1.566 57.614 56.100 -0.087 0.000 0.945 8 R CB -0.508 29.792 30.300 -0.001 0.000 0.845 8 R HN 0.270 nan 8.270 nan 0.000 0.430 9 L N 1.594 122.620 121.223 -0.328 0.000 2.013 9 L HA -0.214 4.126 4.340 0.000 0.000 0.212 9 L C 1.777 178.155 176.870 -0.821 0.000 1.073 9 L CA 1.967 56.286 54.840 -0.868 0.000 0.753 9 L CB -0.378 40.880 42.059 -1.335 0.000 0.890 9 L HN 0.135 nan 8.230 nan 0.000 0.432 10 K N -1.243 118.696 120.400 -0.767 0.000 2.057 10 K HA -0.137 4.183 4.320 0.000 0.000 0.206 10 K C 2.338 178.676 176.600 -0.438 0.000 1.050 10 K CA 1.410 57.240 56.287 -0.761 0.000 0.935 10 K CB -0.384 31.839 32.500 -0.461 0.000 0.715 10 K HN 0.360 nan 8.250 nan 0.000 0.439 11 S N 1.210 116.766 115.700 -0.241 0.000 2.359 11 S HA -0.178 4.292 4.470 0.000 0.000 0.224 11 S C 1.426 175.958 174.600 -0.113 0.000 1.035 11 S CA 1.693 59.831 58.200 -0.103 0.000 1.018 11 S CB -0.284 62.875 63.200 -0.068 0.000 0.876 11 S HN 0.202 nan 8.310 nan 0.000 0.448 12 D N 1.160 121.464 120.400 -0.160 0.000 2.104 12 D HA -0.065 4.575 4.640 0.000 0.000 0.194 12 D C 1.963 178.174 176.300 -0.149 0.000 0.994 12 D CA 1.022 54.958 54.000 -0.108 0.000 0.830 12 D CB -0.457 40.316 40.800 -0.046 0.000 0.959 12 D HN 0.378 nan 8.370 nan 0.000 0.452 13 L N -0.865 120.149 121.223 -0.349 0.000 2.072 13 L HA -0.067 4.273 4.340 0.000 0.000 0.205 13 L C 2.276 179.047 176.870 -0.166 0.000 1.079 13 L CA 0.902 55.527 54.840 -0.358 0.000 0.752 13 L CB -0.249 41.399 42.059 -0.685 0.000 0.906 13 L HN 0.023 nan 8.230 nan 0.000 0.436 14 F N -0.941 119.005 119.950 -0.007 0.000 2.343 14 F HA 0.029 4.556 4.527 0.000 0.000 0.286 14 F C 1.881 177.694 175.800 0.022 0.000 1.057 14 F CA 0.082 58.095 58.000 0.022 0.000 1.365 14 F CB -0.055 38.949 39.000 0.008 0.000 1.114 14 F HN -0.007 nan 8.300 nan 0.000 0.545 15 N N -0.261 118.544 118.700 0.176 0.000 2.398 15 N HA 0.052 4.792 4.740 0.000 0.000 0.188 15 N C 1.383 176.935 175.510 0.071 0.000 1.122 15 N CA 0.231 53.345 53.050 0.107 0.000 0.866 15 N CB 0.049 38.579 38.487 0.073 0.000 0.970 15 N HN 0.158 nan 8.380 nan 0.000 0.462 16 R N -0.872 119.666 120.500 0.063 0.000 2.102 16 R HA 0.290 4.630 4.340 0.000 0.000 0.208 16 R C 0.184 176.520 176.300 0.059 0.000 1.131 16 R CA 0.363 56.491 56.100 0.048 0.000 1.054 16 R CB 0.027 30.346 30.300 0.032 0.000 0.954 16 R HN -0.030 nan 8.270 nan 0.000 0.465 17 S N 1.743 117.488 115.700 0.075 0.000 2.654 17 S HA 0.383 4.853 4.470 0.000 0.000 0.283 17 S C -2.184 172.480 174.600 0.107 0.000 1.180 17 S CA -1.284 56.966 58.200 0.084 0.000 1.021 17 S CB 1.906 65.159 63.200 0.088 0.000 1.018 17 S HN 0.070 nan 8.310 nan 0.000 0.532 18 P HA 0.176 nan 4.420 nan 0.000 0.277 18 P C -0.386 176.998 177.300 0.139 0.000 1.276 18 P CA -0.637 62.525 63.100 0.102 0.000 0.788 18 P CB 0.290 32.036 31.700 0.076 0.000 1.114 19 M N 0.762 120.445 119.600 0.138 0.000 2.250 19 M HA 0.031 4.511 4.480 0.000 0.000 0.337 19 M C -0.286 176.131 176.300 0.195 0.000 1.161 19 M CA -0.190 55.220 55.300 0.183 0.000 1.088 19 M CB -0.675 32.019 32.600 0.156 0.000 1.639 19 M HN 0.306 nan 8.290 nan 0.000 0.447 20 Y N 8.158 128.525 120.300 0.112 0.000 2.729 20 Y HA 0.177 4.727 4.550 0.000 0.000 0.331 20 Y C -1.493 174.397 175.900 -0.017 0.000 1.208 20 Y CA -1.155 56.959 58.100 0.023 0.000 1.521 20 Y CB 0.442 38.905 38.460 0.004 0.000 1.233 20 Y HN 0.628 nan 8.280 nan 0.000 0.539 21 P HA 0.160 nan 4.420 nan 0.000 0.249 21 P C 0.309 177.232 177.300 -0.628 0.000 1.241 21 P CA 1.186 64.070 63.100 -0.360 0.000 0.781 21 P CB -0.063 31.498 31.700 -0.231 0.000 1.088 22 G N 1.217 109.037 108.800 -1.632 0.000 2.712 22 G HA2 -0.109 3.851 3.960 0.000 0.000 0.683 22 G HA3 -0.109 3.851 3.960 0.000 0.000 0.683 22 G C -3.138 171.082 174.900 -1.134 0.000 1.320 22 G CA -0.772 43.363 45.100 -1.608 0.000 0.847 22 G HN 0.087 nan 8.290 nan 0.000 0.553 23 P HA 0.485 nan 4.420 nan 0.000 0.274 23 P C 0.230 177.412 177.300 -0.197 0.000 1.237 23 P CA 0.560 63.419 63.100 -0.400 0.000 0.793 23 P CB 1.395 32.841 31.700 -0.422 0.000 0.977 24 T N -2.869 111.629 114.554 -0.094 0.000 2.887 24 T HA 0.321 4.671 4.350 0.000 0.000 0.292 24 T C 1.005 175.711 174.700 0.010 0.000 1.087 24 T CA -0.866 61.229 62.100 -0.008 0.000 1.009 24 T CB 1.709 70.565 68.868 -0.020 0.000 1.203 24 T HN 0.308 nan 8.240 nan 0.000 0.518 25 K N -0.203 120.217 120.400 0.032 0.000 2.211 25 K HA -0.122 4.198 4.320 0.000 0.000 0.204 25 K C 0.864 177.460 176.600 -0.006 0.000 1.047 25 K CA 1.652 57.954 56.287 0.025 0.000 0.935 25 K CB -0.133 32.365 32.500 -0.003 0.000 0.728 25 K HN 0.552 nan 8.250 nan 0.000 0.452 26 D N 0.022 120.415 120.400 -0.011 0.000 2.333 26 D HA -0.062 4.578 4.640 0.000 0.000 0.208 26 D C -0.054 176.243 176.300 -0.006 0.000 0.984 26 D CA 0.751 54.742 54.000 -0.013 0.000 0.873 26 D CB 0.304 41.095 40.800 -0.014 0.000 0.935 26 D HN 0.160 nan 8.370 nan 0.000 0.521 27 D N 0.670 121.067 120.400 -0.006 0.000 2.613 27 D HA 0.163 4.803 4.640 0.000 0.000 0.312 27 D C -2.662 173.633 176.300 -0.009 0.000 1.202 27 D CA -1.907 52.093 54.000 0.000 0.000 0.825 27 D CB 1.229 42.035 40.800 0.010 0.000 1.113 27 D HN -0.093 nan 8.370 nan 0.000 0.502 28 P HA 0.372 nan 4.420 nan 0.000 0.278 28 P C -0.939 176.353 177.300 -0.012 0.000 1.258 28 P CA -0.844 62.250 63.100 -0.010 0.000 0.811 28 P CB 1.637 33.354 31.700 0.028 0.000 1.063 29 L N 0.711 121.917 121.223 -0.028 0.000 2.386 29 L HA 0.512 4.852 4.340 0.000 0.000 0.271 29 L C -0.648 176.240 176.870 0.030 0.000 0.993 29 L CA -0.067 54.769 54.840 -0.006 0.000 0.819 29 L CB 2.046 44.068 42.059 -0.062 0.000 1.294 29 L HN 0.262 nan 8.230 nan 0.000 0.414 30 T N 3.819 118.413 114.554 0.066 0.000 2.758 30 T HA 0.562 4.912 4.350 0.000 0.000 0.285 30 T C -0.602 174.182 174.700 0.140 0.000 0.981 30 T CA -0.351 61.798 62.100 0.082 0.000 0.965 30 T CB 1.186 70.092 68.868 0.064 0.000 0.927 30 T HN 0.324 nan 8.240 nan 0.000 0.448 31 V N 4.107 124.105 119.914 0.140 0.000 2.394 31 V HA 0.339 4.459 4.120 0.000 0.000 0.282 31 V C 0.593 176.768 176.094 0.136 0.000 1.031 31 V CA -0.717 61.698 62.300 0.192 0.000 0.881 31 V CB 1.492 33.412 31.823 0.162 0.000 0.982 31 V HN 0.915 nan 8.190 nan 0.000 0.451 32 T N 7.222 121.859 114.554 0.138 0.000 2.743 32 T HA 0.569 4.919 4.350 0.000 0.000 0.293 32 T C -0.260 174.460 174.700 0.033 0.000 0.945 32 T CA -0.063 62.079 62.100 0.070 0.000 1.030 32 T CB 0.268 69.165 68.868 0.048 0.000 0.912 32 T HN 0.338 nan 8.240 nan 0.000 0.483 33 L N 2.742 123.953 121.223 -0.020 0.000 2.346 33 L HA 0.839 5.179 4.340 0.000 0.000 0.274 33 L C 0.512 177.251 176.870 -0.219 0.000 1.007 33 L CA -0.762 53.989 54.840 -0.150 0.000 0.818 33 L CB 2.069 44.044 42.059 -0.141 0.000 1.284 33 L HN 0.779 nan 8.230 nan 0.000 0.424 34 G N 1.504 110.043 108.800 -0.434 0.000 2.704 34 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 34 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 34 G C -1.862 172.633 174.900 -0.676 0.000 1.421 34 G CA -0.362 44.522 45.100 -0.362 0.000 0.870 34 G HN 0.239 nan 8.290 nan 0.000 0.492 35 F N 0.009 119.903 119.950 -0.094 0.000 2.532 35 F HA 0.644 5.171 4.527 0.000 0.000 0.321 35 F C 0.360 176.109 175.800 -0.085 0.000 1.089 35 F CA -0.698 57.241 58.000 -0.102 0.000 0.926 35 F CB 3.134 42.012 39.000 -0.204 0.000 1.168 35 F HN 0.252 nan 8.300 nan 0.000 0.459 36 T N 4.071 118.658 114.554 0.055 0.000 2.864 36 T HA 0.364 4.714 4.350 0.000 0.000 0.310 36 T C -1.061 173.569 174.700 -0.117 0.000 1.040 36 T CA -0.383 61.631 62.100 -0.144 0.000 0.977 36 T CB 0.782 69.358 68.868 -0.486 0.000 0.976 36 T HN 0.331 nan 8.240 nan 0.000 0.459 37 L N 3.818 125.048 121.223 0.012 0.000 2.281 37 L HA 0.404 4.744 4.340 0.000 0.000 0.285 37 L C 1.048 178.020 176.870 0.170 0.000 1.074 37 L CA 0.418 55.336 54.840 0.130 0.000 0.817 37 L CB 0.881 43.030 42.059 0.150 0.000 1.168 37 L HN 0.635 nan 8.230 nan 0.000 0.434 38 Q N 1.794 121.647 119.800 0.087 0.000 2.387 38 Q HA 0.184 4.524 4.340 0.000 0.000 0.212 38 Q C -0.520 175.319 176.000 -0.268 0.000 0.925 38 Q CA 0.423 56.197 55.803 -0.047 0.000 0.901 38 Q CB 0.824 29.541 28.738 -0.035 0.000 1.020 38 Q HN 0.722 nan 8.270 nan 0.000 0.545 39 D N -0.934 119.400 120.400 -0.110 0.000 2.836 39 D HA 0.260 4.900 4.640 0.000 0.000 0.215 39 D C -1.571 174.802 176.300 0.122 0.000 1.255 39 D CA -0.377 53.516 54.000 -0.178 0.000 0.822 39 D CB 1.461 42.203 40.800 -0.096 0.000 1.656 39 D HN -0.046 nan 8.370 nan 0.000 0.511 40 I N 4.022 124.738 120.570 0.242 0.000 2.291 40 I HA 0.133 4.303 4.170 0.000 0.000 0.292 40 I C 1.345 177.589 176.117 0.211 0.000 1.064 40 I CA -0.469 60.910 61.300 0.132 0.000 1.269 40 I CB 1.363 39.326 38.000 -0.062 0.000 1.418 40 I HN 0.301 nan 8.210 nan 0.000 0.485 41 V N 5.663 125.659 119.914 0.136 0.000 2.446 41 V HA -0.041 4.079 4.120 0.000 0.000 0.244 41 V C 0.694 176.911 176.094 0.204 0.000 1.039 41 V CA 1.254 63.647 62.300 0.156 0.000 1.045 41 V CB -0.552 31.325 31.823 0.090 0.000 0.681 41 V HN 0.852 nan 8.190 nan 0.000 0.459 42 K N -0.139 120.338 120.400 0.128 0.000 2.562 42 K HA 0.685 5.005 4.320 0.000 0.000 0.267 42 K C -1.676 174.909 176.600 -0.025 0.000 0.938 42 K CA -0.394 55.976 56.287 0.139 0.000 0.840 42 K CB 2.291 34.855 32.500 0.106 0.000 1.390 42 K HN 0.011 nan 8.250 nan 0.000 0.428 43 A N 2.367 125.184 122.820 -0.005 0.000 2.340 43 A HA 0.349 4.669 4.320 0.000 0.000 0.297 43 A C -1.551 176.041 177.584 0.013 0.000 1.195 43 A CA -0.611 51.381 52.037 -0.076 0.000 0.769 43 A CB 1.163 20.080 19.000 -0.138 0.000 1.163 43 A HN 0.710 nan 8.150 nan 0.000 0.472 44 D N 2.564 122.951 120.400 -0.022 0.000 2.427 44 D HA 0.279 4.919 4.640 0.000 0.000 0.226 44 D C 1.224 177.517 176.300 -0.012 0.000 1.076 44 D CA 0.312 54.311 54.000 -0.003 0.000 0.849 44 D CB 1.370 42.161 40.800 -0.014 0.000 1.052 44 D HN 0.404 nan 8.370 nan 0.000 0.515 45 S N 1.530 117.234 115.700 0.006 0.000 2.527 45 S HA -0.125 4.345 4.470 0.000 0.000 0.222 45 S C 1.770 176.368 174.600 -0.003 0.000 0.985 45 S CA 0.726 58.926 58.200 0.000 0.000 0.921 45 S CB -0.177 63.029 63.200 0.011 0.000 0.772 45 S HN 0.367 nan 8.310 nan 0.000 0.529 46 S N 1.874 117.574 115.700 -0.001 0.000 2.453 46 S HA -0.068 4.402 4.470 0.000 0.000 0.231 46 S C 1.734 176.328 174.600 -0.009 0.000 1.005 46 S CA 1.156 59.354 58.200 -0.002 0.000 0.949 46 S CB -0.889 62.312 63.200 0.002 0.000 0.774 46 S HN 0.786 nan 8.310 nan 0.000 0.510 47 T N -2.706 111.838 114.554 -0.017 0.000 3.004 47 T HA 0.275 4.625 4.350 0.000 0.000 0.266 47 T C 0.054 174.732 174.700 -0.037 0.000 0.986 47 T CA -0.172 61.914 62.100 -0.023 0.000 0.902 47 T CB -0.415 68.439 68.868 -0.024 0.000 1.118 47 T HN 0.219 nan 8.240 nan 0.000 0.522 48 N N 2.425 121.098 118.700 -0.044 0.000 2.667 48 N HA -0.129 4.611 4.740 0.000 0.000 0.263 48 N C -1.008 174.435 175.510 -0.113 0.000 1.038 48 N CA 0.890 53.900 53.050 -0.067 0.000 0.749 48 N CB -1.249 37.208 38.487 -0.049 0.000 0.892 48 N HN 0.769 nan 8.380 nan 0.000 0.546 49 E N -0.654 119.465 120.200 -0.134 0.000 2.248 49 E HA 0.622 4.972 4.350 0.000 0.000 0.267 49 E C -0.593 175.855 176.600 -0.253 0.000 0.877 49 E CA -0.865 55.414 56.400 -0.202 0.000 0.759 49 E CB 2.298 31.928 29.700 -0.117 0.000 1.182 49 E HN -0.026 nan 8.360 nan 0.000 0.418 50 V N 2.331 121.967 119.914 -0.463 0.000 2.628 50 V HA 0.300 4.420 4.120 0.000 0.000 0.306 50 V C -0.920 175.023 176.094 -0.252 0.000 1.045 50 V CA -0.907 61.150 62.300 -0.406 0.000 0.905 50 V CB 2.066 33.567 31.823 -0.535 0.000 0.997 50 V HN 0.635 nan 8.190 nan 0.000 0.436 51 D N 4.269 124.617 120.400 -0.087 0.000 2.303 51 D HA 0.609 5.249 4.640 0.000 0.000 0.236 51 D C -0.584 175.774 176.300 0.096 0.000 1.068 51 D CA -0.012 54.015 54.000 0.045 0.000 0.830 51 D CB 1.616 42.440 40.800 0.041 0.000 1.109 51 D HN 0.286 nan 8.370 nan 0.000 0.496 52 L N 1.314 122.663 121.223 0.210 0.000 2.334 52 L HA 0.609 4.949 4.340 0.000 0.000 0.276 52 L C -0.408 176.636 176.870 0.291 0.000 1.014 52 L CA -1.250 53.733 54.840 0.239 0.000 0.815 52 L CB 2.022 44.244 42.059 0.272 0.000 1.268 52 L HN -0.029 nan 8.230 nan 0.000 0.428 53 V N 2.987 123.039 119.914 0.230 0.000 2.384 53 V HA 0.532 4.652 4.120 0.000 0.000 0.287 53 V C -0.879 175.359 176.094 0.240 0.000 1.020 53 V CA -0.502 61.896 62.300 0.164 0.000 0.850 53 V CB 1.139 32.995 31.823 0.055 0.000 0.987 53 V HN 0.709 nan 8.190 nan 0.000 0.436 54 Y N 3.264 123.610 120.300 0.077 0.000 2.689 54 Y HA 0.771 5.321 4.550 -0.000 0.000 0.333 54 Y C -1.581 174.420 175.900 0.169 0.000 1.208 54 Y CA -1.897 56.230 58.100 0.045 0.000 1.055 54 Y CB 1.267 39.762 38.460 0.058 0.000 1.304 54 Y HN 0.513 nan 8.280 nan 0.000 0.455 55 Y N 0.146 120.465 120.300 0.031 0.000 2.457 55 Y HA 0.561 5.111 4.550 0.000 0.000 0.333 55 Y C -0.270 175.654 175.900 0.039 0.000 1.119 55 Y CA -1.333 56.703 58.100 -0.107 0.000 1.143 55 Y CB 2.026 40.419 38.460 -0.110 0.000 1.230 55 Y HN 0.641 nan 8.280 nan 0.000 0.469 56 E N 2.019 122.242 120.200 0.039 0.000 2.141 56 E HA 0.208 4.558 4.350 0.000 0.000 0.259 56 E C -1.489 174.971 176.600 -0.234 0.000 0.883 56 E CA -0.795 55.490 56.400 -0.191 0.000 0.744 56 E CB 0.916 30.541 29.700 -0.125 0.000 1.150 56 E HN 0.628 nan 8.360 nan 0.000 0.420 57 Q N 2.795 122.437 119.800 -0.262 0.000 2.296 57 Q HA 0.152 4.492 4.340 0.000 0.000 0.263 57 Q C -0.803 175.115 176.000 -0.137 0.000 1.026 57 Q CA 0.401 56.106 55.803 -0.162 0.000 0.912 57 Q CB 1.140 29.801 28.738 -0.128 0.000 1.198 57 Q HN 0.385 nan 8.270 nan 0.000 0.407 58 Q N 2.129 121.927 119.800 -0.004 0.000 2.333 58 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 58 Q C -0.833 175.310 176.000 0.239 0.000 1.012 58 Q CA -0.853 55.059 55.803 0.182 0.000 0.824 58 Q CB 2.360 31.327 28.738 0.382 0.000 1.290 58 Q HN 0.278 nan 8.270 nan 0.000 0.449 59 R N 2.848 123.507 120.500 0.264 0.000 2.604 59 R HA 0.518 4.858 4.340 0.000 0.000 0.281 59 R C -2.130 174.366 176.300 0.327 0.000 1.020 59 R CA -0.352 55.816 56.100 0.113 0.000 0.899 59 R CB 1.452 31.746 30.300 -0.011 0.000 1.205 59 R HN 0.829 nan 8.270 nan 0.000 0.450 60 W N 2.345 123.664 121.300 0.032 0.000 2.988 60 W HA 0.601 5.261 4.660 -0.000 0.000 0.355 60 W C -1.677 174.832 176.519 -0.016 0.000 1.233 60 W CA -0.970 56.392 57.345 0.028 0.000 1.176 60 W CB 0.942 30.460 29.460 0.098 0.000 1.477 60 W HN 0.518 nan 8.180 nan 0.000 0.582 61 K N 1.726 122.195 120.400 0.115 0.000 2.482 61 K HA 0.682 5.002 4.320 0.000 0.000 0.251 61 K C -1.968 174.634 176.600 0.003 0.000 0.936 61 K CA -0.603 55.659 56.287 -0.043 0.000 0.791 61 K CB 1.586 34.046 32.500 -0.066 0.000 1.213 61 K HN 0.733 nan 8.250 nan 0.000 0.428 62 L N 4.131 125.316 121.223 -0.062 0.000 2.381 62 L HA 0.344 4.684 4.340 0.000 0.000 0.274 62 L C 0.638 177.456 176.870 -0.086 0.000 0.988 62 L CA -1.098 53.672 54.840 -0.118 0.000 0.824 62 L CB 1.743 43.665 42.059 -0.228 0.000 1.263 62 L HN 0.716 nan 8.230 nan 0.000 0.410 63 N N 0.795 119.455 118.700 -0.067 0.000 2.137 63 N HA -0.183 4.557 4.740 0.000 0.000 0.190 63 N C 1.781 177.290 175.510 -0.002 0.000 1.017 63 N CA 1.784 54.816 53.050 -0.031 0.000 0.859 63 N CB -0.062 38.417 38.487 -0.012 0.000 1.002 63 N HN 0.734 nan 8.380 nan 0.000 0.428 64 S N -0.363 115.333 115.700 -0.006 0.000 2.507 64 S HA 0.010 4.480 4.470 0.000 0.000 0.235 64 S C 1.564 176.211 174.600 0.077 0.000 0.988 64 S CA 0.506 58.732 58.200 0.043 0.000 0.944 64 S CB -0.249 62.988 63.200 0.062 0.000 0.762 64 S HN 0.277 nan 8.310 nan 0.000 0.526 65 L N 0.240 121.503 121.223 0.066 0.000 2.667 65 L HA 0.388 4.728 4.340 0.000 0.000 0.232 65 L C 0.388 177.388 176.870 0.215 0.000 1.138 65 L CA -0.174 54.755 54.840 0.148 0.000 0.921 65 L CB -0.175 41.951 42.059 0.112 0.000 1.180 65 L HN 0.284 nan 8.230 nan 0.000 0.487 66 M N 0.143 119.808 119.600 0.108 0.000 2.255 66 M HA 0.287 4.767 4.480 0.000 0.000 0.336 66 M C -0.636 175.811 176.300 0.245 0.000 1.135 66 M CA -0.018 55.299 55.300 0.028 0.000 1.145 66 M CB 0.703 33.278 32.600 -0.043 0.000 1.473 66 M HN 0.094 nan 8.290 nan 0.000 0.462 67 W N 0.056 121.392 121.300 0.060 0.000 3.025 67 W HA 0.541 5.201 4.660 -0.000 0.000 0.343 67 W C -1.828 174.782 176.519 0.151 0.000 1.246 67 W CA -0.976 56.422 57.345 0.088 0.000 1.178 67 W CB 0.516 29.961 29.460 -0.025 0.000 1.463 67 W HN 0.413 nan 8.180 nan 0.000 0.578 68 D N 2.026 122.655 120.400 0.381 0.000 2.347 68 D HA 0.324 4.964 4.640 0.000 0.000 0.235 68 D C -1.494 175.040 176.300 0.390 0.000 1.149 68 D CA -2.442 51.693 54.000 0.226 0.000 0.850 68 D CB 1.851 42.755 40.800 0.172 0.000 1.061 68 D HN 0.036 nan 8.370 nan 0.000 0.487 69 P HA -0.115 nan 4.420 nan 0.000 0.217 69 P C 0.692 178.121 177.300 0.215 0.000 1.148 69 P CA 1.003 64.257 63.100 0.257 0.000 0.828 69 P CB 0.327 31.982 31.700 -0.074 0.000 0.783 70 N N -0.825 117.943 118.700 0.113 0.000 2.381 70 N HA -0.103 4.637 4.740 0.000 0.000 0.182 70 N C 1.289 176.824 175.510 0.041 0.000 1.025 70 N CA 0.742 53.831 53.050 0.065 0.000 0.888 70 N CB -0.373 38.130 38.487 0.027 0.000 0.965 70 N HN 0.275 nan 8.380 nan 0.000 0.438 71 E N -1.099 119.130 120.200 0.049 0.000 2.502 71 E HA -0.024 4.326 4.350 0.000 0.000 0.194 71 E C -0.444 175.853 176.600 -0.505 0.000 1.062 71 E CA 0.422 56.709 56.400 -0.189 0.000 0.867 71 E CB 0.250 29.826 29.700 -0.207 0.000 0.888 71 E HN 0.488 nan 8.360 nan 0.000 0.510 72 Y N -0.619 119.707 120.300 0.044 0.000 2.624 72 Y HA 0.265 4.815 4.550 0.000 0.000 0.302 72 Y C 0.789 176.685 175.900 -0.006 0.000 0.939 72 Y CA -0.504 57.581 58.100 -0.025 0.000 1.116 72 Y CB 1.193 39.599 38.460 -0.091 0.000 1.173 72 Y HN 0.008 nan 8.280 nan 0.000 0.631 73 G N 1.547 110.405 108.800 0.097 0.000 2.379 73 G HA2 -0.400 3.560 3.960 0.000 0.000 0.297 73 G HA3 -0.400 3.560 3.960 0.000 0.000 0.297 73 G C 0.409 175.379 174.900 0.116 0.000 1.004 73 G CA 0.853 46.018 45.100 0.109 0.000 0.921 73 G HN 0.690 nan 8.290 nan 0.000 0.511 74 N N -2.276 116.501 118.700 0.129 0.000 2.776 74 N HA -0.182 4.558 4.740 0.000 0.000 0.250 74 N C 0.539 176.132 175.510 0.138 0.000 1.112 74 N CA 1.479 54.594 53.050 0.109 0.000 0.733 74 N CB -1.431 37.096 38.487 0.066 0.000 1.097 74 N HN 0.744 nan 8.380 nan 0.000 0.558 75 I N 1.209 121.900 120.570 0.203 0.000 2.533 75 I HA -0.008 4.162 4.170 0.000 0.000 0.284 75 I C 1.867 178.240 176.117 0.426 0.000 1.109 75 I CA 0.527 61.977 61.300 0.250 0.000 1.412 75 I CB 0.759 38.858 38.000 0.165 0.000 1.396 75 I HN 0.181 nan 8.210 nan 0.000 0.543 76 T N -0.105 114.653 114.554 0.341 0.000 2.990 76 T HA 0.178 4.528 4.350 0.000 0.000 0.249 76 T C -0.015 174.956 174.700 0.451 0.000 1.039 76 T CA -0.157 62.128 62.100 0.308 0.000 1.036 76 T CB 0.047 68.999 68.868 0.140 0.000 0.994 76 T HN 0.688 nan 8.240 nan 0.000 0.489 77 D N 0.777 121.451 120.400 0.457 0.000 2.622 77 D HA 0.515 5.155 4.640 0.000 0.000 0.255 77 D C -1.020 175.498 176.300 0.363 0.000 1.246 77 D CA -1.202 53.020 54.000 0.372 0.000 0.795 77 D CB 0.896 41.776 40.800 0.133 0.000 1.369 77 D HN 0.328 nan 8.370 nan 0.000 0.425 78 F N -2.201 117.841 119.950 0.153 0.000 2.668 78 F HA 0.810 5.337 4.527 0.000 0.000 0.309 78 F C -0.968 174.865 175.800 0.055 0.000 1.117 78 F CA -1.205 56.828 58.000 0.056 0.000 0.951 78 F CB 1.257 40.238 39.000 -0.032 0.000 1.323 78 F HN 0.153 nan 8.300 nan 0.000 0.451 79 R N 0.752 121.394 120.500 0.236 0.000 2.457 79 R HA 0.784 5.124 4.340 0.000 0.000 0.284 79 R C -0.722 175.740 176.300 0.269 0.000 1.024 79 R CA -0.506 55.678 56.100 0.141 0.000 1.025 79 R CB 1.644 32.002 30.300 0.098 0.000 1.063 79 R HN 0.912 nan 8.270 nan 0.000 0.493 80 T N -0.168 114.489 114.554 0.171 0.000 2.885 80 T HA 0.234 4.584 4.350 0.000 0.000 0.322 80 T C -1.036 173.693 174.700 0.049 0.000 1.387 80 T CA -0.610 61.601 62.100 0.186 0.000 1.041 80 T CB 1.132 70.233 68.868 0.389 0.000 1.287 80 T HN 0.522 nan 8.240 nan 0.000 0.491 81 S N 2.075 117.779 115.700 0.006 0.000 2.563 81 S HA 0.299 4.769 4.470 0.000 0.000 0.294 81 S C 1.717 176.251 174.600 -0.110 0.000 1.279 81 S CA 0.324 58.497 58.200 -0.044 0.000 1.069 81 S CB 0.181 63.349 63.200 -0.053 0.000 0.828 81 S HN 0.955 nan 8.310 nan 0.000 0.497 82 A N 4.883 127.607 122.820 -0.161 0.000 2.131 82 A HA 0.090 4.410 4.320 0.000 0.000 0.220 82 A C 2.309 179.769 177.584 -0.206 0.000 1.158 82 A CA 1.678 53.536 52.037 -0.298 0.000 0.665 82 A CB -1.120 17.535 19.000 -0.575 0.000 0.795 82 A HN 1.301 nan 8.150 nan 0.000 0.460 83 A N -0.223 122.510 122.820 -0.145 0.000 2.067 83 A HA -0.093 4.227 4.320 0.000 0.000 0.219 83 A C 1.495 178.992 177.584 -0.145 0.000 1.158 83 A CA 1.513 53.479 52.037 -0.118 0.000 0.661 83 A CB -0.314 18.635 19.000 -0.085 0.000 0.801 83 A HN 0.430 nan 8.150 nan 0.000 0.452 84 D N -0.316 119.952 120.400 -0.220 0.000 2.347 84 D HA 0.118 4.758 4.640 0.000 0.000 0.215 84 D C 0.774 176.857 176.300 -0.362 0.000 0.976 84 D CA 0.778 54.530 54.000 -0.414 0.000 0.884 84 D CB 0.001 40.377 40.800 -0.708 0.000 0.915 84 D HN 0.728 nan 8.370 nan 0.000 0.526 85 I N -4.712 115.782 120.570 -0.128 0.000 3.042 85 I HA 0.483 4.653 4.170 0.000 0.000 0.310 85 I C -0.756 175.466 176.117 0.175 0.000 1.117 85 I CA -1.542 59.812 61.300 0.090 0.000 1.003 85 I CB 1.770 39.878 38.000 0.180 0.000 1.228 85 I HN -0.252 nan 8.210 nan 0.000 0.443 86 W N 3.821 125.213 121.300 0.154 0.000 2.190 86 W HA 0.541 5.201 4.660 0.000 0.000 0.330 86 W C -0.323 176.243 176.519 0.079 0.000 1.299 86 W CA 0.643 58.077 57.345 0.148 0.000 1.215 86 W CB 0.978 30.638 29.460 0.333 0.000 1.147 86 W HN 0.771 nan 8.180 nan 0.000 0.563 87 T N 4.797 118.779 114.554 -0.953 0.000 2.900 87 T HA 0.547 4.897 4.350 0.000 0.000 0.295 87 T C -2.604 170.986 174.700 -1.851 0.000 1.044 87 T CA -2.163 59.257 62.100 -1.134 0.000 0.995 87 T CB 1.720 70.270 68.868 -0.529 0.000 1.072 87 T HN 0.343 nan 8.240 nan 0.000 0.473 88 P HA 0.209 nan 4.420 nan 0.000 0.271 88 P C -0.364 176.717 177.300 -0.366 0.000 1.218 88 P CA -0.161 62.409 63.100 -0.884 0.000 0.780 88 P CB 0.586 32.004 31.700 -0.470 0.000 0.901 89 D N 2.542 122.891 120.400 -0.084 0.000 3.085 89 D HA 0.059 4.699 4.640 0.000 0.000 0.243 89 D C 0.192 176.593 176.300 0.168 0.000 1.232 89 D CA -0.331 53.706 54.000 0.063 0.000 0.913 89 D CB -0.489 40.418 40.800 0.179 0.000 1.108 89 D HN 0.091 nan 8.370 nan 0.000 0.468 90 I N 1.339 121.983 120.570 0.124 0.000 2.587 90 I HA 0.086 4.256 4.170 0.000 0.000 0.284 90 I C 0.461 176.719 176.117 0.235 0.000 1.134 90 I CA 0.346 61.763 61.300 0.195 0.000 1.410 90 I CB 0.248 38.344 38.000 0.159 0.000 1.392 90 I HN 0.022 nan 8.210 nan 0.000 0.545 91 T N 5.329 120.048 114.554 0.276 0.000 2.886 91 T HA 0.579 4.929 4.350 0.000 0.000 0.292 91 T C 0.040 174.806 174.700 0.110 0.000 1.012 91 T CA -0.583 61.657 62.100 0.233 0.000 0.982 91 T CB 1.978 71.019 68.868 0.289 0.000 1.018 91 T HN 0.679 nan 8.240 nan 0.000 0.451 92 A N 1.865 124.681 122.820 -0.007 0.000 2.450 92 A HA 0.417 4.737 4.320 0.000 0.000 0.255 92 A C 0.210 177.763 177.584 -0.051 0.000 1.096 92 A CA -0.043 51.742 52.037 -0.421 0.000 0.778 92 A CB -0.088 18.661 19.000 -0.419 0.000 1.031 92 A HN 0.893 nan 8.150 nan 0.000 0.494 93 Y N 1.473 121.671 120.300 -0.169 0.000 2.517 93 Y HA 0.034 4.584 4.550 -0.000 0.000 0.281 93 Y C 1.906 177.812 175.900 0.009 0.000 1.125 93 Y CA 0.780 58.903 58.100 0.038 0.000 1.283 93 Y CB -0.031 38.479 38.460 0.082 0.000 1.042 93 Y HN 0.730 nan 8.280 nan 0.000 0.547 94 S N -1.379 114.367 115.700 0.076 0.000 2.809 94 S HA 0.214 4.684 4.470 0.000 0.000 0.248 94 S C 0.264 174.921 174.600 0.095 0.000 1.071 94 S CA -0.468 57.784 58.200 0.087 0.000 1.059 94 S CB -0.579 62.684 63.200 0.105 0.000 0.923 94 S HN 0.154 nan 8.310 nan 0.000 0.516 95 S N 1.466 117.196 115.700 0.050 0.000 2.579 95 S HA 0.335 4.805 4.470 0.000 0.000 0.275 95 S C 1.007 175.638 174.600 0.052 0.000 1.345 95 S CA 0.381 58.624 58.200 0.072 0.000 1.031 95 S CB 0.866 64.086 63.200 0.034 0.000 0.892 95 S HN 0.646 nan 8.310 nan 0.000 0.529 96 T N -0.904 113.682 114.554 0.053 0.000 3.003 96 T HA 0.401 4.751 4.350 0.000 0.000 0.261 96 T C 0.359 175.066 174.700 0.011 0.000 1.003 96 T CA -0.506 61.606 62.100 0.021 0.000 0.917 96 T CB -0.100 68.773 68.868 0.008 0.000 1.084 96 T HN 0.687 nan 8.240 nan 0.000 0.522 97 R N 0.958 121.470 120.500 0.020 0.000 2.774 97 R HA 0.591 4.931 4.340 0.000 0.000 0.272 97 R C -3.148 173.160 176.300 0.013 0.000 1.000 97 R CA -2.083 54.025 56.100 0.013 0.000 0.906 97 R CB 1.136 31.448 30.300 0.020 0.000 1.227 97 R HN 0.035 nan 8.270 nan 0.000 0.468 98 P HA 0.016 nan 4.420 nan 0.000 0.265 98 P C -0.559 176.755 177.300 0.022 0.000 1.193 98 P CA -0.274 62.825 63.100 -0.002 0.000 0.765 98 P CB 0.472 32.164 31.700 -0.012 0.000 0.823 99 V N 3.944 123.879 119.914 0.035 0.000 2.740 99 V HA -0.009 4.111 4.120 0.000 0.000 0.303 99 V C 0.685 176.796 176.094 0.029 0.000 1.054 99 V CA 0.327 62.663 62.300 0.059 0.000 1.106 99 V CB 0.089 31.968 31.823 0.093 0.000 0.957 99 V HN 0.508 nan 8.190 nan 0.000 0.486 100 Q N 2.712 122.525 119.800 0.021 0.000 2.307 100 Q HA 0.487 4.827 4.340 0.000 0.000 0.262 100 Q C -0.991 174.995 176.000 -0.024 0.000 0.961 100 Q CA -0.595 55.208 55.803 0.001 0.000 0.882 100 Q CB 2.204 30.944 28.738 0.003 0.000 1.264 100 Q HN 0.593 nan 8.270 nan 0.000 0.446 101 V N 4.896 124.794 119.914 -0.026 0.000 2.461 101 V HA 0.103 4.223 4.120 0.000 0.000 0.275 101 V C 0.743 176.806 176.094 -0.052 0.000 1.047 101 V CA 0.151 62.423 62.300 -0.046 0.000 0.955 101 V CB 0.904 32.714 31.823 -0.021 0.000 0.988 101 V HN 0.793 nan 8.190 nan 0.000 0.471 102 L N 3.741 124.917 121.223 -0.079 0.000 2.638 102 L HA 0.238 4.578 4.340 0.000 0.000 0.232 102 L C 0.891 177.710 176.870 -0.084 0.000 1.099 102 L CA 0.216 55.012 54.840 -0.073 0.000 0.883 102 L CB 0.411 42.424 42.059 -0.076 0.000 1.136 102 L HN 0.761 nan 8.230 nan 0.000 0.492 103 S N -1.435 114.204 115.700 -0.102 0.000 2.634 103 S HA 0.669 5.139 4.470 0.000 0.000 0.296 103 S C -2.808 171.757 174.600 -0.059 0.000 1.104 103 S CA -1.601 56.534 58.200 -0.108 0.000 0.920 103 S CB 1.647 64.736 63.200 -0.184 0.000 1.111 103 S HN -0.246 nan 8.310 nan 0.000 0.493 104 P HA 0.116 nan 4.420 nan 0.000 0.265 104 P C -0.715 176.630 177.300 0.075 0.000 1.193 104 P CA -0.064 63.041 63.100 0.009 0.000 0.765 104 P CB 0.089 31.791 31.700 0.003 0.000 0.823 105 Q N 3.273 123.139 119.800 0.110 0.000 2.678 105 Q HA 0.385 4.725 4.340 0.000 0.000 0.222 105 Q C -0.490 175.610 176.000 0.167 0.000 1.281 105 Q CA 0.128 56.072 55.803 0.235 0.000 0.994 105 Q CB -0.300 28.541 28.738 0.172 0.000 1.452 105 Q HN 0.443 nan 8.270 nan 0.000 0.570 106 I N 0.884 121.601 120.570 0.245 0.000 2.619 106 I HA 0.666 4.836 4.170 0.000 0.000 0.292 106 I C -0.811 175.424 176.117 0.198 0.000 1.100 106 I CA -1.089 60.286 61.300 0.125 0.000 1.043 106 I CB 2.232 40.279 38.000 0.078 0.000 1.239 106 I HN 0.527 nan 8.210 nan 0.000 0.420 107 A N 5.134 127.994 122.820 0.067 0.000 2.350 107 A HA 0.891 5.211 4.320 0.000 0.000 0.318 107 A C -0.990 176.574 177.584 -0.033 0.000 1.132 107 A CA -0.605 51.465 52.037 0.055 0.000 0.811 107 A CB 1.737 20.677 19.000 -0.100 0.000 1.313 107 A HN 0.395 nan 8.150 nan 0.000 0.454 108 V N 1.344 121.207 119.914 -0.086 0.000 2.370 108 V HA 0.436 4.556 4.120 0.000 0.000 0.283 108 V C -0.356 175.573 176.094 -0.275 0.000 1.023 108 V CA -0.457 61.749 62.300 -0.156 0.000 0.857 108 V CB 1.130 32.891 31.823 -0.104 0.000 0.985 108 V HN 0.590 nan 8.190 nan 0.000 0.443 109 V N 4.171 123.820 119.914 -0.442 0.000 2.435 109 V HA 0.526 4.646 4.120 0.000 0.000 0.290 109 V C 0.362 176.283 176.094 -0.287 0.000 1.030 109 V CA -0.219 61.803 62.300 -0.463 0.000 0.881 109 V CB 1.899 33.295 31.823 -0.711 0.000 0.983 109 V HN 0.943 nan 8.190 nan 0.000 0.445 110 T N 2.242 116.667 114.554 -0.214 0.000 2.940 110 T HA 0.311 4.661 4.350 0.000 0.000 0.288 110 T C 1.074 175.409 174.700 -0.608 0.000 1.033 110 T CA -0.118 61.843 62.100 -0.231 0.000 1.033 110 T CB 1.235 69.943 68.868 -0.267 0.000 1.079 110 T HN 0.987 nan 8.240 nan 0.000 0.496 111 H N 0.638 119.099 119.070 -1.014 0.000 2.489 111 H HA -0.073 4.483 4.556 0.000 0.000 0.293 111 H C 1.367 176.123 175.328 -0.952 0.000 1.066 111 H CA 1.771 56.667 56.048 -1.920 0.000 1.305 111 H CB -0.146 28.686 29.762 -1.551 0.000 1.386 111 H HN 0.540 nan 8.280 nan 0.000 0.551 112 D N -0.061 119.679 120.400 -1.100 0.000 2.352 112 D HA 0.049 4.689 4.640 0.000 0.000 0.232 112 D C 1.657 177.726 176.300 -0.386 0.000 1.055 112 D CA 0.564 54.181 54.000 -0.637 0.000 0.891 112 D CB -0.552 39.898 40.800 -0.583 0.000 0.897 112 D HN 0.686 nan 8.370 nan 0.000 0.529 113 G N 0.233 108.810 108.800 -0.373 0.000 2.157 113 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 113 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 113 G C 0.299 175.063 174.900 -0.226 0.000 0.979 113 G CA 0.363 45.341 45.100 -0.204 0.000 0.650 113 G HN 0.795 nan 8.290 nan 0.000 0.529 114 S N -0.736 114.789 115.700 -0.291 0.000 2.565 114 S HA 0.715 5.185 4.470 0.000 0.000 0.274 114 S C 0.022 174.378 174.600 -0.407 0.000 1.309 114 S CA -0.323 57.683 58.200 -0.323 0.000 1.043 114 S CB 2.709 65.743 63.200 -0.276 0.000 0.939 114 S HN 1.012 nan 8.310 nan 0.000 0.504 115 V N 3.594 123.124 119.914 -0.640 0.000 2.495 115 V HA 0.570 4.690 4.120 0.000 0.000 0.298 115 V C -0.388 175.273 176.094 -0.722 0.000 1.031 115 V CA -0.680 61.147 62.300 -0.788 0.000 0.871 115 V CB 1.523 32.559 31.823 -1.311 0.000 0.988 115 V HN 0.993 nan 8.190 nan 0.000 0.432 116 M N 5.980 125.330 119.600 -0.416 0.000 2.243 116 M HA 0.668 5.148 4.480 0.000 0.000 0.324 116 M C -1.780 174.492 176.300 -0.047 0.000 1.031 116 M CA -0.405 54.760 55.300 -0.224 0.000 0.949 116 M CB 1.347 33.860 32.600 -0.144 0.000 1.615 116 M HN 0.536 nan 8.290 nan 0.000 0.430 117 F N 6.963 126.826 119.950 -0.145 0.000 2.536 117 F HA 0.639 5.166 4.527 0.000 0.000 0.322 117 F C -1.521 174.270 175.800 -0.016 0.000 1.144 117 F CA -1.378 56.603 58.000 -0.032 0.000 0.924 117 F CB 1.330 40.403 39.000 0.123 0.000 1.181 117 F HN 0.463 nan 8.300 nan 0.000 0.438 118 I N 7.957 128.287 120.570 -0.399 0.000 2.833 118 I HA 0.218 4.388 4.170 0.000 0.000 0.286 118 I C -2.579 173.190 176.117 -0.580 0.000 1.287 118 I CA -1.689 59.367 61.300 -0.408 0.000 1.046 118 I CB 0.428 38.284 38.000 -0.240 0.000 1.612 118 I HN 0.283 nan 8.210 nan 0.000 0.585 119 P HA 0.231 nan 4.420 nan 0.000 0.276 119 P C -0.031 177.057 177.300 -0.354 0.000 1.253 119 P CA 0.033 62.779 63.100 -0.590 0.000 0.766 119 P CB 1.318 32.653 31.700 -0.609 0.000 0.845 120 A N 4.713 127.348 122.820 -0.309 0.000 2.354 120 A HA 0.518 4.838 4.320 0.000 0.000 0.269 120 A C 0.337 177.775 177.584 -0.243 0.000 1.109 120 A CA -0.088 51.817 52.037 -0.220 0.000 0.800 120 A CB 0.325 19.208 19.000 -0.196 0.000 1.045 120 A HN 0.693 nan 8.150 nan 0.000 0.489 121 Q N 0.920 120.516 119.800 -0.339 0.000 2.633 121 Q HA 0.522 4.862 4.340 0.000 0.000 0.289 121 Q C -1.257 174.600 176.000 -0.239 0.000 0.940 121 Q CA -0.967 54.664 55.803 -0.286 0.000 0.785 121 Q CB 1.385 29.960 28.738 -0.271 0.000 1.467 121 Q HN 0.724 nan 8.270 nan 0.000 0.401 122 R N 1.170 121.631 120.500 -0.065 0.000 2.387 122 R HA 0.621 4.961 4.340 0.000 0.000 0.314 122 R C -1.691 174.686 176.300 0.129 0.000 0.958 122 R CA -0.605 55.526 56.100 0.051 0.000 0.846 122 R CB 1.181 31.504 30.300 0.039 0.000 1.147 122 R HN 0.657 nan 8.270 nan 0.000 0.447 123 L N 2.823 124.200 121.223 0.257 0.000 2.362 123 L HA 0.471 4.811 4.340 0.000 0.000 0.275 123 L C -1.193 175.839 176.870 0.270 0.000 0.998 123 L CA -0.016 54.999 54.840 0.292 0.000 0.820 123 L CB 2.403 44.732 42.059 0.451 0.000 1.270 123 L HN 0.538 nan 8.230 nan 0.000 0.415 124 S N 5.215 121.030 115.700 0.192 0.000 2.457 124 S HA 0.748 5.218 4.470 0.000 0.000 0.289 124 S C -0.732 173.985 174.600 0.196 0.000 1.163 124 S CA -0.335 57.945 58.200 0.133 0.000 1.078 124 S CB 0.388 63.617 63.200 0.048 0.000 0.987 124 S HN 0.511 nan 8.310 nan 0.000 0.482 125 F N -0.040 119.900 119.950 -0.017 0.000 2.650 125 F HA 0.683 5.210 4.527 0.000 0.000 0.320 125 F C -0.796 174.986 175.800 -0.029 0.000 1.091 125 F CA -1.686 56.292 58.000 -0.037 0.000 0.962 125 F CB 0.963 39.919 39.000 -0.074 0.000 1.363 125 F HN 0.260 nan 8.300 nan 0.000 0.482 126 M N 2.974 122.584 119.600 0.017 0.000 2.251 126 M HA 0.335 4.815 4.480 0.000 0.000 0.346 126 M C -0.862 175.347 176.300 -0.152 0.000 1.499 126 M CA 0.073 55.333 55.300 -0.066 0.000 1.128 126 M CB 0.342 32.966 32.600 0.041 0.000 1.809 126 M HN 0.700 nan 8.290 nan 0.000 0.464 127 c N 4.017 122.461 118.600 -0.260 0.000 2.832 127 c HA 0.308 4.878 4.570 0.000 0.000 0.383 127 c C -1.105 172.919 174.090 -0.111 0.000 1.046 127 c CA -0.965 55.239 56.329 -0.207 0.000 1.242 127 c CB 1.226 43.451 42.510 -0.475 0.000 1.693 127 c HN 0.856 nan 8.230 nan 0.000 0.497 128 D N 6.923 127.298 120.400 -0.041 0.000 2.365 128 D HA 0.341 4.981 4.640 0.000 0.000 0.237 128 D C -1.292 174.993 176.300 -0.025 0.000 1.190 128 D CA -1.702 52.279 54.000 -0.031 0.000 0.867 128 D CB 1.484 42.271 40.800 -0.022 0.000 1.050 128 D HN 0.544 nan 8.370 nan 0.000 0.491 129 P HA 0.048 nan 4.420 nan 0.000 0.255 129 P C -0.121 177.127 177.300 -0.086 0.000 1.357 129 P CA -0.228 62.848 63.100 -0.040 0.000 0.839 129 P CB -0.150 31.561 31.700 0.018 0.000 1.356 130 T N 0.671 115.186 114.554 -0.065 0.000 2.908 130 T HA 0.309 4.659 4.350 0.000 0.000 0.301 130 T C 1.515 176.160 174.700 -0.092 0.000 1.019 130 T CA 1.487 63.552 62.100 -0.059 0.000 1.152 130 T CB -0.022 68.821 68.868 -0.042 0.000 0.966 130 T HN 0.373 nan 8.240 nan 0.000 0.540 131 G N 1.968 110.722 108.800 -0.078 0.000 2.195 131 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 131 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 131 G C 1.105 175.932 174.900 -0.122 0.000 0.984 131 G CA 0.232 45.277 45.100 -0.091 0.000 0.633 131 G HN 0.685 nan 8.290 nan 0.000 0.525 132 V N 2.117 121.946 119.914 -0.142 0.000 2.490 132 V HA -0.038 4.082 4.120 0.000 0.000 0.250 132 V C 2.038 178.127 176.094 -0.009 0.000 1.061 132 V CA 2.854 65.070 62.300 -0.140 0.000 1.064 132 V CB -0.197 31.579 31.823 -0.077 0.000 0.670 132 V HN 0.686 nan 8.190 nan 0.000 0.461 133 D N 0.011 120.413 120.400 0.003 0.000 2.519 133 D HA 0.105 4.745 4.640 0.000 0.000 0.238 133 D C 0.394 176.689 176.300 -0.008 0.000 1.192 133 D CA 0.589 54.597 54.000 0.013 0.000 0.835 133 D CB -0.244 40.568 40.800 0.019 0.000 0.975 133 D HN 0.578 nan 8.370 nan 0.000 0.490 134 S N -2.038 113.647 115.700 -0.024 0.000 2.667 134 S HA 0.324 4.794 4.470 0.000 0.000 0.292 134 S C 0.800 175.383 174.600 -0.027 0.000 1.126 134 S CA -0.882 57.302 58.200 -0.026 0.000 0.881 134 S CB 2.320 65.500 63.200 -0.034 0.000 1.132 134 S HN -0.022 nan 8.310 nan 0.000 0.492 135 E N 0.469 120.656 120.200 -0.023 0.000 2.153 135 E HA -0.174 4.176 4.350 0.000 0.000 0.194 135 E C 1.375 177.958 176.600 -0.028 0.000 0.988 135 E CA 1.552 57.940 56.400 -0.020 0.000 0.811 135 E CB -0.010 29.680 29.700 -0.016 0.000 0.746 135 E HN 0.722 nan 8.360 nan 0.000 0.466 136 E N 0.010 120.188 120.200 -0.037 0.000 2.230 136 E HA 0.049 4.399 4.350 0.000 0.000 0.192 136 E C 1.289 177.846 176.600 -0.072 0.000 0.987 136 E CA 0.801 57.174 56.400 -0.045 0.000 0.841 136 E CB -0.388 29.286 29.700 -0.043 0.000 0.783 136 E HN 0.257 nan 8.360 nan 0.000 0.481 137 G N 1.262 110.005 108.800 -0.095 0.000 2.741 137 G HA2 -0.015 3.945 3.960 0.000 0.000 0.222 137 G HA3 -0.015 3.945 3.960 0.000 0.000 0.222 137 G C -0.244 174.506 174.900 -0.249 0.000 1.364 137 G CA -0.038 44.959 45.100 -0.171 0.000 0.866 137 G HN 0.700 nan 8.290 nan 0.000 0.555 138 A N -1.217 121.313 122.820 -0.483 0.000 2.299 138 A HA 0.971 5.291 4.320 0.000 0.000 0.332 138 A C 0.217 177.561 177.584 -0.400 0.000 1.131 138 A CA 0.558 52.298 52.037 -0.495 0.000 0.844 138 A CB 1.660 20.238 19.000 -0.703 0.000 1.251 138 A HN 1.705 nan 8.150 nan 0.000 0.486 139 T N 0.348 114.806 114.554 -0.160 0.000 2.879 139 T HA 0.538 4.888 4.350 0.000 0.000 0.290 139 T C -0.883 173.878 174.700 0.103 0.000 0.993 139 T CA -0.226 61.881 62.100 0.012 0.000 0.975 139 T CB 0.684 69.555 68.868 0.005 0.000 0.981 139 T HN 0.742 nan 8.240 nan 0.000 0.439 140 c N 2.166 120.908 118.600 0.236 0.000 2.971 140 c HA 1.031 5.601 4.570 0.000 0.000 0.310 140 c C -0.176 174.035 174.090 0.202 0.000 1.285 140 c CA -0.564 55.918 56.329 0.255 0.000 1.593 140 c CB 1.427 44.163 42.510 0.378 0.000 2.076 140 c HN 1.097 nan 8.230 nan 0.000 0.472 141 A N 0.507 123.442 122.820 0.191 0.000 2.549 141 A HA 0.843 5.163 4.320 0.000 0.000 0.297 141 A C -1.581 175.975 177.584 -0.046 0.000 1.061 141 A CA -0.432 51.625 52.037 0.033 0.000 0.690 141 A CB 1.593 20.606 19.000 0.022 0.000 1.287 141 A HN 1.462 nan 8.150 nan 0.000 0.402 142 V N 2.262 122.011 119.914 -0.275 0.000 2.711 142 V HA 0.546 4.666 4.120 0.000 0.000 0.304 142 V C -1.016 174.820 176.094 -0.429 0.000 1.097 142 V CA -0.701 61.334 62.300 -0.441 0.000 0.906 142 V CB 1.847 33.101 31.823 -0.949 0.000 1.015 142 V HN 0.925 nan 8.190 nan 0.000 0.427 143 K N 5.852 126.043 120.400 -0.348 0.000 2.144 143 K HA 0.644 4.964 4.320 0.000 0.000 0.270 143 K C -1.443 174.749 176.600 -0.681 0.000 1.005 143 K CA -0.099 56.013 56.287 -0.292 0.000 0.932 143 K CB 1.397 33.859 32.500 -0.062 0.000 1.021 143 K HN 0.547 nan 8.250 nan 0.000 0.462 144 F N 0.209 119.932 119.950 -0.379 0.000 2.529 144 F HA 0.598 5.125 4.527 0.000 0.000 0.320 144 F C 0.609 176.181 175.800 -0.380 0.000 1.118 144 F CA -0.420 57.358 58.000 -0.371 0.000 0.915 144 F CB 2.577 41.578 39.000 0.001 0.000 1.161 144 F HN 0.690 nan 8.300 nan 0.000 0.445 145 G N 0.336 108.968 108.800 -0.280 0.000 2.488 145 G HA2 0.374 4.334 3.960 0.000 0.000 0.301 145 G HA3 0.374 4.334 3.960 0.000 0.000 0.301 145 G C -1.530 173.578 174.900 0.348 0.000 1.339 145 G CA -0.884 44.274 45.100 0.096 0.000 0.803 145 G HN 0.572 nan 8.290 nan 0.000 0.482 146 S N -0.599 115.354 115.700 0.421 0.000 2.560 146 S HA 0.085 4.555 4.470 0.000 0.000 0.284 146 S C 0.970 175.944 174.600 0.623 0.000 1.327 146 S CA 0.062 58.555 58.200 0.488 0.000 1.055 146 S CB 0.211 63.695 63.200 0.473 0.000 0.868 146 S HN 0.545 nan 8.310 nan 0.000 0.506 147 W N 4.343 125.830 121.300 0.311 0.000 2.481 147 W HA -0.003 4.657 4.660 0.000 0.000 0.293 147 W C 1.430 178.018 176.519 0.116 0.000 1.201 147 W CA 1.337 58.786 57.345 0.173 0.000 1.328 147 W CB 0.009 29.526 29.460 0.094 0.000 1.112 147 W HN 0.718 nan 8.180 nan 0.000 0.546 148 V N -3.010 117.042 119.914 0.231 0.000 3.645 148 V HA 0.244 4.364 4.120 0.000 0.000 0.275 148 V C -0.490 175.608 176.094 0.006 0.000 1.356 148 V CA -0.016 62.294 62.300 0.016 0.000 1.051 148 V CB -0.865 30.896 31.823 -0.104 0.000 0.828 148 V HN -0.029 nan 8.190 nan 0.000 0.441 149 Y N 2.364 122.811 120.300 0.244 0.000 2.341 149 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 149 Y C 1.054 176.855 175.900 -0.166 0.000 1.014 149 Y CA -0.144 58.011 58.100 0.091 0.000 1.111 149 Y CB 1.744 40.270 38.460 0.111 0.000 1.194 149 Y HN 0.284 nan 8.280 nan 0.000 0.462 150 S N 0.765 116.276 115.700 -0.315 0.000 2.634 150 S HA 0.249 4.719 4.470 0.000 0.000 0.261 150 S C 1.532 175.880 174.600 -0.421 0.000 1.271 150 S CA -0.214 57.443 58.200 -0.904 0.000 0.985 150 S CB 0.912 63.691 63.200 -0.703 0.000 0.968 150 S HN 0.937 nan 8.310 nan 0.000 0.568 151 G N -0.413 108.067 108.800 -0.534 0.000 2.470 151 G HA2 -0.079 3.881 3.960 0.000 0.000 0.220 151 G HA3 -0.079 3.881 3.960 0.000 0.000 0.220 151 G C 0.851 175.607 174.900 -0.239 0.000 1.121 151 G CA 0.262 45.146 45.100 -0.360 0.000 0.766 151 G HN 0.714 nan 8.290 nan 0.000 0.553 152 F N 0.063 119.956 119.950 -0.095 0.000 2.748 152 F HA 0.175 4.702 4.527 0.000 0.000 0.299 152 F C 2.434 178.212 175.800 -0.035 0.000 1.154 152 F CA 0.479 58.448 58.000 -0.051 0.000 1.446 152 F CB 0.377 39.352 39.000 -0.042 0.000 1.112 152 F HN 0.176 nan 8.300 nan 0.000 0.584 153 E N -0.112 120.152 120.200 0.108 0.000 2.357 153 E HA 0.275 4.625 4.350 0.000 0.000 0.202 153 E C 0.191 176.756 176.600 -0.059 0.000 0.855 153 E CA 0.365 56.791 56.400 0.044 0.000 1.048 153 E CB 0.812 30.604 29.700 0.154 0.000 1.037 153 E HN 0.116 nan 8.360 nan 0.000 0.499 154 I N 1.747 122.300 120.570 -0.027 0.000 2.410 154 I HA 0.281 4.451 4.170 0.000 0.000 0.286 154 I C -0.962 175.165 176.117 0.017 0.000 1.009 154 I CA -0.862 60.430 61.300 -0.013 0.000 1.111 154 I CB 1.593 39.608 38.000 0.024 0.000 1.262 154 I HN -0.017 nan 8.210 nan 0.000 0.443 155 D N 6.551 126.966 120.400 0.025 0.000 2.217 155 D HA 0.665 5.305 4.640 0.000 0.000 0.248 155 D C -0.882 175.451 176.300 0.056 0.000 1.008 155 D CA -0.121 53.897 54.000 0.030 0.000 0.914 155 D CB 1.597 42.413 40.800 0.028 0.000 1.182 155 D HN 0.278 nan 8.370 nan 0.000 0.451 156 L N 1.473 122.732 121.223 0.059 0.000 2.319 156 L HA 0.618 4.958 4.340 0.000 0.000 0.267 156 L C -0.019 176.887 176.870 0.059 0.000 1.011 156 L CA -0.932 53.951 54.840 0.072 0.000 0.818 156 L CB 1.826 43.938 42.059 0.088 0.000 1.316 156 L HN 0.444 nan 8.230 nan 0.000 0.432 157 K N -0.724 119.711 120.400 0.057 0.000 2.555 157 K HA 0.758 5.078 4.320 0.000 0.000 0.279 157 K C -1.233 175.390 176.600 0.040 0.000 0.986 157 K CA -0.809 55.506 56.287 0.046 0.000 0.880 157 K CB 2.133 34.656 32.500 0.038 0.000 1.474 157 K HN 0.576 nan 8.250 nan 0.000 0.433 158 T N -2.107 112.468 114.554 0.035 0.000 2.908 158 T HA 0.327 4.677 4.350 0.000 0.000 0.290 158 T C -0.292 174.419 174.700 0.018 0.000 1.034 158 T CA -0.720 61.396 62.100 0.026 0.000 1.010 158 T CB 1.508 70.401 68.868 0.042 0.000 1.068 158 T HN 0.513 nan 8.240 nan 0.000 0.481 159 D N 0.410 120.816 120.400 0.009 0.000 2.333 159 D HA 0.178 4.818 4.640 0.000 0.000 0.208 159 D C 0.698 177.003 176.300 0.009 0.000 0.984 159 D CA 0.809 54.812 54.000 0.006 0.000 0.873 159 D CB 0.664 41.462 40.800 -0.002 0.000 0.935 159 D HN 0.725 nan 8.370 nan 0.000 0.521 160 T N -0.385 114.178 114.554 0.015 0.000 2.840 160 T HA 0.142 4.492 4.350 0.000 0.000 0.317 160 T C -0.787 173.929 174.700 0.026 0.000 1.401 160 T CA -0.689 61.422 62.100 0.017 0.000 1.028 160 T CB 1.721 70.597 68.868 0.014 0.000 1.317 160 T HN -0.166 nan 8.240 nan 0.000 0.495 161 D N 1.255 121.669 120.400 0.024 0.000 2.349 161 D HA 0.055 4.695 4.640 0.000 0.000 0.215 161 D C 0.132 176.446 176.300 0.024 0.000 1.016 161 D CA 0.167 54.184 54.000 0.027 0.000 0.870 161 D CB 0.269 41.081 40.800 0.020 0.000 0.917 161 D HN 0.325 nan 8.370 nan 0.000 0.524 162 Q N 1.205 121.017 119.800 0.021 0.000 2.322 162 Q HA 0.289 4.629 4.340 0.000 0.000 0.256 162 Q C -0.104 175.911 176.000 0.025 0.000 0.960 162 Q CA -0.644 55.169 55.803 0.016 0.000 0.934 162 Q CB 2.246 30.990 28.738 0.010 0.000 1.200 162 Q HN 0.013 nan 8.270 nan 0.000 0.435 163 V N 2.535 122.463 119.914 0.023 0.000 2.763 163 V HA -0.088 4.032 4.120 0.000 0.000 0.306 163 V C 0.555 176.661 176.094 0.021 0.000 1.059 163 V CA 0.013 62.335 62.300 0.037 0.000 1.138 163 V CB 0.711 32.542 31.823 0.013 0.000 0.940 163 V HN 0.640 nan 8.190 nan 0.000 0.489 164 D N 3.783 124.197 120.400 0.023 0.000 2.325 164 D HA 0.199 4.839 4.640 0.000 0.000 0.251 164 D C 0.387 176.691 176.300 0.006 0.000 1.196 164 D CA 0.173 54.176 54.000 0.006 0.000 0.866 164 D CB 0.893 41.688 40.800 -0.008 0.000 1.101 164 D HN 0.443 nan 8.370 nan 0.000 0.476 165 L N 2.764 123.998 121.223 0.018 0.000 2.766 165 L HA 0.040 4.380 4.340 0.000 0.000 0.242 165 L C 1.929 178.845 176.870 0.077 0.000 1.136 165 L CA -0.036 54.832 54.840 0.047 0.000 0.933 165 L CB 0.150 42.210 42.059 0.002 0.000 1.241 165 L HN 0.354 nan 8.230 nan 0.000 0.522 166 S N -2.169 113.560 115.700 0.049 0.000 2.555 166 S HA -0.021 4.449 4.470 0.000 0.000 0.230 166 S C 1.371 176.011 174.600 0.067 0.000 0.978 166 S CA 0.548 58.781 58.200 0.054 0.000 0.934 166 S CB -0.007 63.216 63.200 0.039 0.000 0.766 166 S HN 0.252 nan 8.310 nan 0.000 0.533 167 S N -0.017 115.722 115.700 0.064 0.000 2.650 167 S HA 0.311 4.781 4.470 0.000 0.000 0.240 167 S C -0.346 174.307 174.600 0.088 0.000 1.007 167 S CA -0.727 57.510 58.200 0.061 0.000 0.984 167 S CB -0.148 63.058 63.200 0.009 0.000 0.910 167 S HN 0.649 nan 8.310 nan 0.000 0.509 168 Y N 2.860 123.179 120.300 0.031 0.000 2.526 168 Y HA 0.194 4.744 4.550 -0.000 0.000 0.330 168 Y C 0.066 176.042 175.900 0.128 0.000 1.156 168 Y CA -0.824 57.316 58.100 0.065 0.000 1.419 168 Y CB 0.139 38.625 38.460 0.043 0.000 1.250 168 Y HN 0.301 nan 8.280 nan 0.000 0.540 169 Y N 6.358 126.331 120.300 -0.546 0.000 2.745 169 Y HA 0.184 4.734 4.550 -0.000 0.000 0.335 169 Y C 0.860 176.699 175.900 -0.101 0.000 1.212 169 Y CA -0.492 57.439 58.100 -0.282 0.000 1.535 169 Y CB 0.470 38.735 38.460 -0.325 0.000 1.220 169 Y HN 0.778 nan 8.280 nan 0.000 0.531 170 A N 3.726 126.457 122.820 -0.149 0.000 2.168 170 A HA -0.018 4.302 4.320 0.000 0.000 0.215 170 A C 1.487 178.845 177.584 -0.376 0.000 1.152 170 A CA 1.319 53.266 52.037 -0.151 0.000 0.716 170 A CB -0.244 18.731 19.000 -0.042 0.000 0.794 170 A HN 0.614 nan 8.150 nan 0.000 0.465 171 S N -0.396 114.710 115.700 -0.990 0.000 2.741 171 S HA 0.222 4.692 4.470 0.000 0.000 0.247 171 S C 0.428 174.521 174.600 -0.845 0.000 1.050 171 S CA -0.148 57.580 58.200 -0.786 0.000 1.025 171 S CB 0.038 62.924 63.200 -0.523 0.000 0.897 171 S HN 0.477 nan 8.310 nan 0.000 0.508 172 S N 1.841 117.105 115.700 -0.727 0.000 2.566 172 S HA 0.076 4.546 4.470 0.000 0.000 0.280 172 S C 1.409 175.960 174.600 -0.083 0.000 1.343 172 S CA -0.121 57.991 58.200 -0.148 0.000 1.036 172 S CB 0.407 63.657 63.200 0.082 0.000 0.866 172 S HN 0.221 nan 8.310 nan 0.000 0.526 173 K N 1.979 122.333 120.400 -0.077 0.000 2.280 173 K HA -0.028 4.292 4.320 0.000 0.000 0.202 173 K C -0.328 175.923 176.600 -0.582 0.000 1.047 173 K CA 1.158 57.235 56.287 -0.350 0.000 0.942 173 K CB -0.277 31.925 32.500 -0.496 0.000 0.739 173 K HN 0.648 nan 8.250 nan 0.000 0.457 174 Y N 0.890 121.290 120.300 0.168 0.000 2.376 174 Y HA 0.192 4.742 4.550 0.000 0.000 0.340 174 Y C 0.298 176.339 175.900 0.234 0.000 0.965 174 Y CA -1.387 56.846 58.100 0.221 0.000 1.078 174 Y CB 1.468 40.101 38.460 0.288 0.000 1.193 174 Y HN -0.028 nan 8.280 nan 0.000 0.452 175 E N 3.162 123.526 120.200 0.274 0.000 2.242 175 E HA 0.448 4.798 4.350 0.000 0.000 0.275 175 E C -1.125 175.508 176.600 0.056 0.000 1.002 175 E CA -0.738 55.740 56.400 0.130 0.000 0.841 175 E CB 1.128 30.871 29.700 0.072 0.000 1.109 175 E HN 0.440 nan 8.360 nan 0.000 0.394 176 I N 4.995 125.462 120.570 -0.172 0.000 2.325 176 I HA 0.050 4.220 4.170 0.000 0.000 0.291 176 I C 1.064 177.137 176.117 -0.074 0.000 1.019 176 I CA -0.298 60.895 61.300 -0.178 0.000 1.302 176 I CB 0.818 38.552 38.000 -0.443 0.000 1.401 176 I HN 0.834 nan 8.210 nan 0.000 0.485 177 L N 4.325 125.546 121.223 -0.003 0.000 2.162 177 L HA 0.031 4.371 4.340 0.000 0.000 0.205 177 L C 0.679 177.540 176.870 -0.015 0.000 1.086 177 L CA 0.725 55.562 54.840 -0.006 0.000 0.778 177 L CB -0.111 41.951 42.059 0.006 0.000 0.928 177 L HN 0.811 nan 8.230 nan 0.000 0.446 178 S N -1.257 114.437 115.700 -0.010 0.000 2.558 178 S HA 0.727 5.197 4.470 0.000 0.000 0.277 178 S C -1.071 173.520 174.600 -0.016 0.000 1.143 178 S CA -0.500 57.690 58.200 -0.016 0.000 0.865 178 S CB 2.142 65.338 63.200 -0.006 0.000 1.102 178 S HN 0.096 nan 8.310 nan 0.000 0.454 179 A N 1.918 124.721 122.820 -0.029 0.000 2.414 179 A HA 0.861 5.181 4.320 0.000 0.000 0.286 179 A C -0.149 177.419 177.584 -0.028 0.000 1.073 179 A CA -0.340 51.675 52.037 -0.037 0.000 0.727 179 A CB 1.149 20.113 19.000 -0.059 0.000 1.215 179 A HN 1.751 nan 8.150 nan 0.000 0.430 180 T N 0.053 114.589 114.554 -0.030 0.000 2.908 180 T HA 0.734 5.084 4.350 0.000 0.000 0.290 180 T C -0.694 173.991 174.700 -0.025 0.000 1.034 180 T CA -0.689 61.402 62.100 -0.016 0.000 1.010 180 T CB 1.566 70.430 68.868 -0.007 0.000 1.068 180 T HN 0.866 nan 8.240 nan 0.000 0.481 181 Q N 0.907 120.714 119.800 0.011 0.000 2.309 181 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 181 Q C -1.483 174.549 176.000 0.052 0.000 1.023 181 Q CA -0.882 54.944 55.803 0.038 0.000 0.758 181 Q CB 1.751 30.579 28.738 0.150 0.000 1.247 181 Q HN 0.636 nan 8.270 nan 0.000 0.455 182 T N 1.978 116.559 114.554 0.044 0.000 2.879 182 T HA 0.363 4.713 4.350 0.000 0.000 0.290 182 T C -0.682 174.050 174.700 0.053 0.000 0.993 182 T CA -0.753 61.372 62.100 0.042 0.000 0.975 182 T CB 1.642 70.525 68.868 0.025 0.000 0.981 182 T HN 0.582 nan 8.240 nan 0.000 0.439 183 R N 2.587 123.119 120.500 0.054 0.000 2.489 183 R HA 0.235 4.575 4.340 0.000 0.000 0.287 183 R C -0.484 175.842 176.300 0.043 0.000 1.053 183 R CA 0.270 56.404 56.100 0.056 0.000 1.036 183 R CB 0.423 30.752 30.300 0.049 0.000 0.966 183 R HN 0.651 nan 8.270 nan 0.000 0.432 184 Q N 2.119 121.948 119.800 0.048 0.000 2.451 184 Q HA 0.499 4.839 4.340 0.000 0.000 0.281 184 Q C -1.457 174.559 176.000 0.027 0.000 1.099 184 Q CA -1.143 54.681 55.803 0.034 0.000 0.806 184 Q CB 3.025 31.785 28.738 0.035 0.000 1.419 184 Q HN 0.350 nan 8.270 nan 0.000 0.427 185 V N 1.659 121.574 119.914 0.002 0.000 2.588 185 V HA 0.463 4.583 4.120 0.000 0.000 0.304 185 V C -0.781 175.278 176.094 -0.058 0.000 1.042 185 V CA -0.608 61.674 62.300 -0.030 0.000 0.877 185 V CB 1.636 33.436 31.823 -0.037 0.000 0.996 185 V HN 0.823 nan 8.190 nan 0.000 0.425 186 Q N 2.832 122.556 119.800 -0.127 0.000 2.462 186 Q HA 0.592 4.932 4.340 0.000 0.000 0.285 186 Q C -1.506 174.293 176.000 -0.336 0.000 1.035 186 Q CA -0.979 54.705 55.803 -0.199 0.000 0.799 186 Q CB 2.330 30.896 28.738 -0.286 0.000 1.452 186 Q HN 0.710 nan 8.270 nan 0.000 0.404 187 H N 0.858 119.785 119.070 -0.238 0.000 2.458 187 H HA 0.323 4.879 4.556 0.000 0.000 0.330 187 H C -1.113 174.028 175.328 -0.312 0.000 1.111 187 H CA -0.322 55.619 56.048 -0.179 0.000 1.245 187 H CB 0.928 30.650 29.762 -0.066 0.000 1.456 187 H HN 0.571 nan 8.280 nan 0.000 0.488 188 Y N 0.172 120.500 120.300 0.046 0.000 2.419 188 Y HA -0.013 4.537 4.550 0.000 0.000 0.328 188 Y C 1.824 177.723 175.900 -0.001 0.000 1.162 188 Y CA -0.568 57.503 58.100 -0.048 0.000 1.174 188 Y CB 1.398 39.732 38.460 -0.211 0.000 1.228 188 Y HN 0.616 nan 8.280 nan 0.000 0.473 189 S N -1.454 114.335 115.700 0.148 0.000 2.442 189 S HA -0.202 4.268 4.470 0.000 0.000 0.236 189 S C 1.446 176.082 174.600 0.059 0.000 1.007 189 S CA 1.243 59.490 58.200 0.079 0.000 0.965 189 S CB -1.058 62.168 63.200 0.044 0.000 0.773 189 S HN 0.830 nan 8.310 nan 0.000 0.504 190 C N 0.326 119.652 119.300 0.042 0.000 2.457 190 C HA 0.376 4.836 4.460 0.000 0.000 0.278 190 C C 1.584 176.593 174.990 0.032 0.000 1.309 190 C CA -0.791 58.221 59.018 -0.010 0.000 1.735 190 C CB -1.763 25.907 27.740 -0.117 0.000 1.992 190 C HN 0.759 nan 8.230 nan 0.000 0.493 191 C N 2.171 121.531 119.300 0.099 0.000 2.712 191 C HA 0.586 5.046 4.460 0.000 0.000 0.308 191 C C -1.678 173.442 174.990 0.218 0.000 1.201 191 C CA -1.391 57.720 59.018 0.155 0.000 1.554 191 C CB 1.192 29.069 27.740 0.229 0.000 2.117 191 C HN 0.361 nan 8.230 nan 0.000 0.480 192 P HA 0.096 nan 4.420 nan 0.000 0.245 192 P C -0.112 177.380 177.300 0.321 0.000 1.212 192 P CA 0.861 64.098 63.100 0.228 0.000 0.774 192 P CB 0.300 32.096 31.700 0.161 0.000 0.999 193 E N 1.482 121.823 120.200 0.235 0.000 2.202 193 E HA 0.359 4.709 4.350 0.000 0.000 0.272 193 E C -2.446 173.972 176.600 -0.304 0.000 0.951 193 E CA -2.682 53.741 56.400 0.038 0.000 0.813 193 E CB 0.939 30.629 29.700 -0.017 0.000 1.151 193 E HN 0.115 nan 8.360 nan 0.000 0.398 194 P HA 0.041 nan 4.420 nan 0.000 0.275 194 P C -1.277 175.732 177.300 -0.485 0.000 1.228 194 P CA 0.073 62.690 63.100 -0.805 0.000 0.786 194 P CB 0.426 31.703 31.700 -0.705 0.000 0.927 195 Y N 1.013 121.140 120.300 -0.289 0.000 2.446 195 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 195 Y C 0.657 176.535 175.900 -0.037 0.000 1.055 195 Y CA -0.986 57.069 58.100 -0.075 0.000 1.101 195 Y CB 1.541 40.080 38.460 0.132 0.000 1.221 195 Y HN 0.114 nan 8.280 nan 0.000 0.460 196 I N 2.601 123.261 120.570 0.151 0.000 2.460 196 I HA 0.335 4.505 4.170 0.000 0.000 0.298 196 I C -0.714 175.525 176.117 0.204 0.000 0.989 196 I CA -0.760 60.609 61.300 0.116 0.000 1.173 196 I CB 1.282 39.314 38.000 0.054 0.000 1.338 196 I HN 0.722 nan 8.210 nan 0.000 0.456 197 D N 3.697 124.192 120.400 0.159 0.000 2.570 197 D HA 0.596 5.236 4.640 0.000 0.000 0.244 197 D C -1.358 175.008 176.300 0.110 0.000 1.178 197 D CA -0.610 53.472 54.000 0.135 0.000 0.881 197 D CB 2.117 43.001 40.800 0.140 0.000 1.453 197 D HN 0.135 nan 8.370 nan 0.000 0.447 198 V N 1.238 121.231 119.914 0.132 0.000 2.409 198 V HA 0.437 4.557 4.120 0.000 0.000 0.291 198 V C -0.570 175.604 176.094 0.133 0.000 1.020 198 V CA -0.851 61.541 62.300 0.153 0.000 0.848 198 V CB 1.096 33.056 31.823 0.229 0.000 0.990 198 V HN 0.636 nan 8.190 nan 0.000 0.430 199 N N 4.070 122.806 118.700 0.060 0.000 2.426 199 N HA 0.355 5.095 4.740 0.000 0.000 0.257 199 N C -0.899 174.576 175.510 -0.059 0.000 1.002 199 N CA -0.397 52.652 53.050 -0.002 0.000 0.942 199 N CB 1.252 39.741 38.487 0.002 0.000 1.112 199 N HN 0.599 nan 8.380 nan 0.000 0.499 200 L N 5.255 126.387 121.223 -0.151 0.000 2.261 200 L HA 0.484 4.824 4.340 0.000 0.000 0.289 200 L C -1.218 175.544 176.870 -0.181 0.000 1.059 200 L CA -0.419 54.261 54.840 -0.266 0.000 0.816 200 L CB 0.777 42.503 42.059 -0.556 0.000 1.191 200 L HN 0.267 nan 8.230 nan 0.000 0.431 201 V N 6.281 126.130 119.914 -0.108 0.000 2.384 201 V HA 0.517 4.637 4.120 0.000 0.000 0.287 201 V C -0.329 175.752 176.094 -0.022 0.000 1.020 201 V CA -0.605 61.669 62.300 -0.043 0.000 0.850 201 V CB 1.686 33.500 31.823 -0.015 0.000 0.987 201 V HN 0.520 nan 8.190 nan 0.000 0.436 202 V N 5.068 125.002 119.914 0.033 0.000 2.487 202 V HA 0.502 4.622 4.120 0.000 0.000 0.298 202 V C -0.208 176.016 176.094 0.217 0.000 1.028 202 V CA -0.983 61.365 62.300 0.079 0.000 0.860 202 V CB 1.985 33.827 31.823 0.031 0.000 0.991 202 V HN 0.794 nan 8.190 nan 0.000 0.427 203 K N 4.907 125.407 120.400 0.167 0.000 2.235 203 K HA 0.776 5.096 4.320 0.000 0.000 0.266 203 K C -0.995 175.736 176.600 0.219 0.000 0.980 203 K CA -0.270 56.105 56.287 0.147 0.000 0.849 203 K CB 1.333 33.858 32.500 0.040 0.000 1.098 203 K HN 0.638 nan 8.250 nan 0.000 0.445 204 F N 0.433 120.373 119.950 -0.017 0.000 2.668 204 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 204 F C -1.141 174.687 175.800 0.047 0.000 1.117 204 F CA -1.214 56.788 58.000 0.004 0.000 0.951 204 F CB 1.349 40.349 39.000 -0.001 0.000 1.323 204 F HN 0.428 nan 8.300 nan 0.000 0.451 205 R N 0.674 121.275 120.500 0.169 0.000 2.764 205 R HA 0.477 4.817 4.340 0.000 0.000 0.270 205 R C -1.660 174.817 176.300 0.295 0.000 1.014 205 R CA -0.942 55.229 56.100 0.118 0.000 0.904 205 R CB 1.831 32.142 30.300 0.018 0.000 1.236 205 R HN 0.827 nan 8.270 nan 0.000 0.466 206 E N 1.783 122.119 120.200 0.227 0.000 2.415 206 E HA 0.024 4.374 4.350 0.000 0.000 0.263 206 E C -0.387 176.227 176.600 0.023 0.000 0.995 206 E CA 0.033 56.484 56.400 0.086 0.000 0.915 206 E CB 0.797 30.513 29.700 0.028 0.000 0.951 206 E HN 0.216 nan 8.360 nan 0.000 0.449 207 R N 2.303 122.783 120.500 -0.034 0.000 2.570 207 R HA 0.059 4.399 4.340 0.000 0.000 0.277 207 R C -0.306 175.973 176.300 -0.035 0.000 1.039 207 R CA 0.288 56.373 56.100 -0.026 0.000 1.065 207 R CB 0.387 30.656 30.300 -0.051 0.000 0.964 207 R HN 0.254 nan 8.270 nan 0.000 0.428 208 R N 1.482 121.970 120.500 -0.020 0.000 2.803 208 R HA 0.430 4.770 4.340 0.000 0.000 0.276 208 R C -1.195 175.094 176.300 -0.019 0.000 0.978 208 R CA -0.658 55.430 56.100 -0.020 0.000 0.939 208 R CB 2.077 32.370 30.300 -0.012 0.000 1.179 208 R HN 0.721 nan 8.270 nan 0.000 0.472 209 A N 1.925 124.734 122.820 -0.019 0.000 2.350 209 A HA 0.545 4.865 4.320 0.000 0.000 0.293 209 A C 0.523 178.100 177.584 -0.012 0.000 1.231 209 A CA 0.401 52.428 52.037 -0.016 0.000 0.883 209 A CB -0.664 18.326 19.000 -0.016 0.000 1.133 209 A HN 0.863 nan 8.150 nan 0.000 0.533 210 G N 0.000 108.794 108.800 -0.010 0.000 5.446 210 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 210 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 210 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 210 G HN 0.000 nan 8.290 nan 0.000 0.925