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 1ebc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.865 31.823 0.071 0.000 1.184 2 L N 2.492 123.664 121.223 -0.084 0.000 2.360 2 L HA 0.809 5.124 4.340 -0.041 0.000 0.271 2 L C 0.975 177.785 176.870 -0.101 0.000 1.057 2 L CA 0.633 55.286 54.840 -0.311 0.000 0.803 2 L CB 1.873 43.298 42.059 -1.056 0.000 1.207 2 L HN 1.138 nan 8.230 nan 0.000 0.445 3 S N 0.364 116.014 115.700 -0.083 0.000 2.614 3 S HA 0.139 4.585 4.470 -0.041 0.000 0.265 3 S C 0.938 175.623 174.600 0.141 0.000 1.303 3 S CA -0.328 57.895 58.200 0.038 0.000 1.000 3 S CB 0.935 64.141 63.200 0.010 0.000 0.935 3 S HN 0.654 nan 8.310 nan 0.000 0.551 4 E N 1.590 121.895 120.200 0.175 0.000 2.118 4 E HA -0.048 4.278 4.350 -0.041 0.000 0.195 4 E C 2.037 178.733 176.600 0.160 0.000 0.992 4 E CA 1.819 58.343 56.400 0.206 0.000 0.804 4 E CB -1.090 28.686 29.700 0.126 0.000 0.741 4 E HN 0.864 nan 8.360 nan 0.000 0.458 5 G N 0.088 108.939 108.800 0.085 0.000 2.418 5 G HA2 -0.278 3.658 3.960 -0.041 0.000 0.217 5 G HA3 -0.278 3.658 3.960 -0.041 0.000 0.217 5 G C 1.382 176.305 174.900 0.038 0.000 1.158 5 G CA 0.836 45.966 45.100 0.050 0.000 0.771 5 G HN 0.321 nan 8.290 nan 0.000 0.545 6 E N -0.405 119.788 120.200 -0.012 0.000 2.072 6 E HA -0.120 4.205 4.350 -0.041 0.000 0.191 6 E C 2.198 178.760 176.600 -0.063 0.000 0.985 6 E CA 0.637 56.982 56.400 -0.092 0.000 0.801 6 E CB -0.201 29.373 29.700 -0.209 0.000 0.750 6 E HN 0.699 nan 8.360 nan 0.000 0.452 7 W N 1.844 123.148 121.300 0.007 0.000 2.350 7 W HA -0.190 4.444 4.660 -0.042 0.000 0.289 7 W C 2.403 178.936 176.519 0.024 0.000 1.215 7 W CA 0.951 58.299 57.345 0.006 0.000 1.236 7 W CB -0.012 29.444 29.460 -0.006 0.000 1.130 7 W HN 0.135 nan 8.180 nan 0.000 0.541 8 Q N -0.550 119.396 119.800 0.243 0.000 2.046 8 Q HA -0.205 4.111 4.340 -0.041 0.000 0.200 8 Q C 2.175 178.275 176.000 0.167 0.000 0.975 8 Q CA 0.957 56.860 55.803 0.168 0.000 0.836 8 Q CB -0.789 28.009 28.738 0.100 0.000 0.896 8 Q HN 0.199 nan 8.270 nan 0.000 0.428 9 L N 0.539 121.839 121.223 0.128 0.000 2.042 9 L HA -0.154 4.162 4.340 -0.041 0.000 0.210 9 L C 2.362 179.346 176.870 0.190 0.000 1.076 9 L CA 1.325 56.254 54.840 0.147 0.000 0.749 9 L CB -1.129 40.975 42.059 0.074 0.000 0.893 9 L HN 0.095 nan 8.230 nan 0.000 0.432 10 V N -0.325 119.686 119.914 0.161 0.000 2.255 10 V HA -0.308 3.788 4.120 -0.041 0.000 0.247 10 V C 2.551 178.783 176.094 0.230 0.000 1.051 10 V CA 1.661 64.070 62.300 0.182 0.000 1.018 10 V CB -0.471 31.445 31.823 0.154 0.000 0.641 10 V HN 0.351 nan 8.190 nan 0.000 0.445 11 L N -0.632 120.735 121.223 0.240 0.000 2.201 11 L HA -0.173 4.143 4.340 -0.041 0.000 0.212 11 L C 2.510 179.520 176.870 0.234 0.000 1.105 11 L CA 1.577 56.552 54.840 0.225 0.000 0.775 11 L CB -0.727 41.438 42.059 0.175 0.000 0.913 11 L HN 0.496 nan 8.230 nan 0.000 0.440 12 H N -0.369 118.775 119.070 0.124 0.000 2.363 12 H HA -0.096 4.436 4.556 -0.039 0.000 0.301 12 H C 2.048 177.410 175.328 0.056 0.000 1.074 12 H CA 1.561 57.656 56.048 0.078 0.000 1.354 12 H CB 0.056 29.853 29.762 0.058 0.000 1.397 12 H HN -0.014 nan 8.280 nan 0.000 0.516 13 V N 0.106 119.992 119.914 -0.045 0.000 2.358 13 V HA -0.241 3.855 4.120 -0.041 0.000 0.246 13 V C 2.360 178.381 176.094 -0.120 0.000 1.047 13 V CA 1.747 63.970 62.300 -0.128 0.000 1.035 13 V CB -0.792 31.085 31.823 0.089 0.000 0.658 13 V HN 0.635 nan 8.190 nan 0.000 0.452 14 W N 0.768 121.980 121.300 -0.147 0.000 2.350 14 W HA -0.265 4.370 4.660 -0.040 0.000 0.289 14 W C 2.425 178.834 176.519 -0.183 0.000 1.215 14 W CA 1.735 58.987 57.345 -0.155 0.000 1.236 14 W CB -0.092 29.323 29.460 -0.077 0.000 1.130 14 W HN 0.338 nan 8.180 nan 0.000 0.541 15 A N 0.632 123.419 122.820 -0.056 0.000 1.978 15 A HA -0.237 4.059 4.320 -0.041 0.000 0.220 15 A C 1.975 179.391 177.584 -0.281 0.000 1.170 15 A CA 1.872 53.828 52.037 -0.135 0.000 0.636 15 A CB -0.669 18.287 19.000 -0.073 0.000 0.810 15 A HN 0.310 nan 8.150 nan 0.000 0.448 16 K N -0.460 119.709 120.400 -0.384 0.000 2.026 16 K HA -0.078 4.217 4.320 -0.041 0.000 0.208 16 K C 1.879 178.165 176.600 -0.523 0.000 1.048 16 K CA 1.456 57.482 56.287 -0.434 0.000 0.929 16 K CB -0.465 31.637 32.500 -0.664 0.000 0.713 16 K HN 0.314 nan 8.250 nan 0.000 0.439 17 V N 2.155 121.566 119.914 -0.839 0.000 2.343 17 V HA -0.225 3.871 4.120 -0.041 0.000 0.247 17 V C 1.908 177.484 176.094 -0.863 0.000 1.051 17 V CA 1.762 63.270 62.300 -1.319 0.000 1.036 17 V CB -0.484 30.360 31.823 -1.632 0.000 0.654 17 V HN 0.344 nan 8.190 nan 0.000 0.451 18 E N 0.223 120.008 120.200 -0.690 0.000 2.333 18 E HA -0.134 4.191 4.350 -0.041 0.000 0.198 18 E C 2.192 178.655 176.600 -0.228 0.000 1.007 18 E CA 0.959 57.124 56.400 -0.391 0.000 0.845 18 E CB -0.245 29.312 29.700 -0.239 0.000 0.766 18 E HN 0.629 nan 8.360 nan 0.000 0.507 19 A N 1.192 123.883 122.820 -0.215 0.000 2.121 19 A HA -0.126 4.170 4.320 -0.041 0.000 0.218 19 A C 0.911 178.460 177.584 -0.058 0.000 1.154 19 A CA 1.027 53.001 52.037 -0.104 0.000 0.679 19 A CB 0.326 19.283 19.000 -0.072 0.000 0.795 19 A HN 0.103 nan 8.150 nan 0.000 0.458 20 D N -1.689 118.676 120.400 -0.058 0.000 3.036 20 D HA 0.209 4.825 4.640 -0.041 0.000 0.244 20 D C 0.630 176.971 176.300 0.069 0.000 1.337 20 D CA -0.179 53.839 54.000 0.029 0.000 0.829 20 D CB 0.125 40.983 40.800 0.096 0.000 1.478 20 D HN -0.123 nan 8.370 nan 0.000 0.570 21 V N 1.472 121.352 119.914 -0.056 0.000 2.261 21 V HA -0.173 3.922 4.120 -0.041 0.000 0.246 21 V C 2.670 178.751 176.094 -0.022 0.000 1.047 21 V CA 2.308 64.553 62.300 -0.093 0.000 1.015 21 V CB -0.721 31.044 31.823 -0.096 0.000 0.642 21 V HN 0.545 nan 8.190 nan 0.000 0.446 22 A N 0.550 123.361 122.820 -0.015 0.000 1.908 22 A HA -0.122 4.174 4.320 -0.041 0.000 0.218 22 A C 2.405 179.973 177.584 -0.026 0.000 1.181 22 A CA 2.091 54.118 52.037 -0.017 0.000 0.627 22 A CB -1.276 17.716 19.000 -0.012 0.000 0.818 22 A HN 0.553 nan 8.150 nan 0.000 0.445 23 G N -1.494 107.293 108.800 -0.023 0.000 2.402 23 G HA2 -0.199 3.737 3.960 -0.041 0.000 0.216 23 G HA3 -0.199 3.737 3.960 -0.041 0.000 0.216 23 G C 1.387 176.220 174.900 -0.113 0.000 1.162 23 G CA 1.270 46.325 45.100 -0.075 0.000 0.777 23 G HN 0.681 nan 8.290 nan 0.000 0.539 24 H N 0.130 119.122 119.070 -0.131 0.000 2.357 24 H HA 0.054 4.587 4.556 -0.039 0.000 0.301 24 H C 2.828 178.074 175.328 -0.136 0.000 1.082 24 H CA 1.332 57.290 56.048 -0.149 0.000 1.342 24 H CB -0.343 29.299 29.762 -0.200 0.000 1.389 24 H HN 0.339 nan 8.280 nan 0.000 0.511 25 G N -0.039 108.760 108.800 -0.002 0.000 2.418 25 G HA2 -0.319 3.616 3.960 -0.041 0.000 0.217 25 G HA3 -0.319 3.616 3.960 -0.041 0.000 0.217 25 G C 1.578 176.417 174.900 -0.101 0.000 1.158 25 G CA 0.862 45.931 45.100 -0.051 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.545 26 Q N 0.102 119.840 119.800 -0.104 0.000 2.016 26 Q HA -0.124 4.191 4.340 -0.041 0.000 0.200 26 Q C 1.996 177.896 176.000 -0.166 0.000 0.978 26 Q CA 1.659 57.378 55.803 -0.139 0.000 0.833 26 Q CB -0.185 28.487 28.738 -0.110 0.000 0.895 26 Q HN 0.306 nan 8.270 nan 0.000 0.427 27 D N 0.557 120.869 120.400 -0.148 0.000 2.149 27 D HA -0.143 4.473 4.640 -0.041 0.000 0.198 27 D C 1.886 178.100 176.300 -0.143 0.000 0.990 27 D CA 1.148 55.060 54.000 -0.145 0.000 0.839 27 D CB -0.138 40.567 40.800 -0.158 0.000 0.948 27 D HN 0.356 nan 8.370 nan 0.000 0.460 28 I N 0.134 120.626 120.570 -0.130 0.000 2.202 28 I HA -0.216 3.930 4.170 -0.041 0.000 0.242 28 I C 2.331 178.306 176.117 -0.236 0.000 1.091 28 I CA 0.686 61.914 61.300 -0.120 0.000 1.368 28 I CB -0.111 37.852 38.000 -0.062 0.000 1.058 28 I HN -0.015 nan 8.210 nan 0.000 0.410 29 L N 0.264 121.280 121.223 -0.345 0.000 2.046 29 L HA -0.209 4.106 4.340 -0.041 0.000 0.208 29 L C 2.517 178.845 176.870 -0.903 0.000 1.077 29 L CA 1.362 55.773 54.840 -0.715 0.000 0.747 29 L CB -0.437 41.213 42.059 -0.681 0.000 0.896 29 L HN 0.228 nan 8.230 nan 0.000 0.432 30 I N -0.367 119.911 120.570 -0.487 0.000 2.127 30 I HA -0.323 3.823 4.170 -0.041 0.000 0.241 30 I C 2.828 178.805 176.117 -0.232 0.000 1.075 30 I CA 1.120 62.240 61.300 -0.300 0.000 1.334 30 I CB -0.309 37.585 38.000 -0.176 0.000 1.040 30 I HN 0.248 nan 8.210 nan 0.000 0.405 31 R N 1.417 121.790 120.500 -0.212 0.000 2.091 31 R HA -0.215 4.100 4.340 -0.041 0.000 0.238 31 R C 2.111 178.322 176.300 -0.149 0.000 1.136 31 R CA 1.764 57.758 56.100 -0.175 0.000 0.959 31 R CB -0.923 29.288 30.300 -0.149 0.000 0.856 31 R HN 0.311 nan 8.270 nan 0.000 0.437 32 L N -0.530 120.579 121.223 -0.191 0.000 2.027 32 L HA -0.013 4.303 4.340 -0.041 0.000 0.206 32 L C 1.834 178.734 176.870 0.050 0.000 1.074 32 L CA 1.707 56.503 54.840 -0.073 0.000 0.745 32 L CB -0.601 41.357 42.059 -0.168 0.000 0.898 32 L HN 0.113 nan 8.230 nan 0.000 0.433 33 F N 0.165 120.074 119.950 -0.068 0.000 2.186 33 F HA -0.100 4.381 4.527 -0.077 0.000 0.299 33 F C 2.385 178.124 175.800 -0.100 0.000 1.090 33 F CA 0.909 58.858 58.000 -0.085 0.000 1.307 33 F CB -1.013 37.909 39.000 -0.130 0.000 1.019 33 F HN 0.105 nan 8.300 nan 0.000 0.489 34 K N -0.301 120.134 120.400 0.058 0.000 2.116 34 K HA 0.040 4.336 4.320 -0.041 0.000 0.203 34 K C 2.173 178.699 176.600 -0.124 0.000 1.052 34 K CA 0.925 57.191 56.287 -0.036 0.000 0.952 34 K CB -0.604 31.857 32.500 -0.065 0.000 0.729 34 K HN 0.125 nan 8.250 nan 0.000 0.446 35 S N 0.173 115.765 115.700 -0.179 0.000 2.406 35 S HA -0.052 4.394 4.470 -0.041 0.000 0.228 35 S C 0.537 174.705 174.600 -0.720 0.000 1.020 35 S CA 0.744 58.699 58.200 -0.408 0.000 0.965 35 S CB -0.046 62.898 63.200 -0.427 0.000 0.798 35 S HN 0.320 nan 8.310 nan 0.000 0.488 36 H N -0.128 118.815 119.070 -0.211 0.000 2.448 36 H HA 0.239 4.770 4.556 -0.042 0.000 0.237 36 H C -2.383 172.865 175.328 -0.134 0.000 1.391 36 H CA -1.642 54.232 56.048 -0.290 0.000 1.477 36 H CB 0.945 30.368 29.762 -0.565 0.000 1.520 36 H HN 0.159 nan 8.280 nan 0.000 0.502 37 P HA -0.215 nan 4.420 nan 0.000 0.218 37 P C 1.778 179.085 177.300 0.011 0.000 1.146 37 P CA 1.120 64.215 63.100 -0.009 0.000 0.813 37 P CB 0.401 32.082 31.700 -0.032 0.000 0.778 38 E N 0.297 120.509 120.200 0.019 0.000 2.209 38 E HA -0.204 4.121 4.350 -0.041 0.000 0.196 38 E C 1.479 178.102 176.600 0.037 0.000 0.993 38 E CA 2.220 58.654 56.400 0.057 0.000 0.819 38 E CB -1.768 28.008 29.700 0.127 0.000 0.745 38 E HN 0.343 nan 8.360 nan 0.000 0.477 39 T N -0.078 114.452 114.554 -0.040 0.000 2.788 39 T HA -0.149 4.177 4.350 -0.041 0.000 0.268 39 T C 2.047 176.910 174.700 0.270 0.000 1.044 39 T CA 1.182 63.319 62.100 0.061 0.000 1.139 39 T CB -0.532 68.423 68.868 0.145 0.000 0.867 39 T HN 0.146 nan 8.240 nan 0.000 0.454 40 L N 1.451 122.711 121.223 0.062 0.000 2.127 40 L HA -0.028 4.288 4.340 -0.041 0.000 0.211 40 L C 2.412 179.295 176.870 0.022 0.000 1.089 40 L CA 1.713 56.418 54.840 -0.224 0.000 0.757 40 L CB -0.694 41.062 42.059 -0.506 0.000 0.899 40 L HN 0.154 nan 8.230 nan 0.000 0.434 41 E N -0.185 120.057 120.200 0.071 0.000 2.265 41 E HA -0.175 4.151 4.350 -0.041 0.000 0.196 41 E C 1.871 178.537 176.600 0.110 0.000 0.996 41 E CA 0.601 57.050 56.400 0.083 0.000 0.832 41 E CB -0.228 29.526 29.700 0.089 0.000 0.756 41 E HN 0.471 nan 8.360 nan 0.000 0.491 42 K N 0.084 120.580 120.400 0.159 0.000 2.439 42 K HA -0.009 4.287 4.320 -0.041 0.000 0.197 42 K C 0.212 176.709 176.600 -0.171 0.000 1.041 42 K CA 0.242 56.540 56.287 0.019 0.000 0.970 42 K CB -0.176 32.333 32.500 0.015 0.000 0.773 42 K HN 0.085 nan 8.250 nan 0.000 0.479 43 F N 1.558 121.504 119.950 -0.007 0.000 2.293 43 F HA 0.169 4.683 4.527 -0.021 0.000 0.370 43 F C 1.035 176.768 175.800 -0.113 0.000 1.090 43 F CA -0.806 57.155 58.000 -0.065 0.000 1.133 43 F CB 0.966 39.990 39.000 0.039 0.000 1.360 43 F HN -0.132 nan 8.300 nan 0.000 0.489 44 D N 1.248 121.641 120.400 -0.011 0.000 2.263 44 D HA -0.161 4.455 4.640 -0.041 0.000 0.208 44 D C 2.244 178.505 176.300 -0.066 0.000 0.971 44 D CA 0.966 54.951 54.000 -0.025 0.000 0.867 44 D CB 0.066 40.837 40.800 -0.048 0.000 0.929 44 D HN 0.489 nan 8.370 nan 0.000 0.492 45 R N -0.644 119.736 120.500 -0.200 0.000 2.148 45 R HA -0.067 4.248 4.340 -0.041 0.000 0.223 45 R C 0.943 176.964 176.300 -0.463 0.000 1.088 45 R CA 0.914 56.731 56.100 -0.470 0.000 0.985 45 R CB 0.117 29.835 30.300 -0.971 0.000 0.880 45 R HN 0.071 nan 8.270 nan 0.000 0.451 46 F N -1.009 119.003 119.950 0.103 0.000 2.817 46 F HA 0.313 4.820 4.527 -0.034 0.000 0.333 46 F C 1.254 176.945 175.800 -0.183 0.000 1.085 46 F CA -0.531 57.434 58.000 -0.058 0.000 1.170 46 F CB 0.297 39.158 39.000 -0.233 0.000 1.066 46 F HN -0.221 nan 8.300 nan 0.000 0.564 47 K N 0.676 121.129 120.400 0.088 0.000 2.286 47 K HA -0.202 4.094 4.320 -0.041 0.000 0.203 47 K C 1.835 178.448 176.600 0.021 0.000 1.045 47 K CA 1.575 57.871 56.287 0.016 0.000 0.935 47 K CB -0.451 32.074 32.500 0.040 0.000 0.737 47 K HN 0.489 nan 8.250 nan 0.000 0.460 48 H N -0.031 119.043 119.070 0.005 0.000 2.546 48 H HA 0.052 4.607 4.556 -0.002 0.000 0.277 48 H C 0.466 175.799 175.328 0.007 0.000 1.004 48 H CA 0.120 56.171 56.048 0.006 0.000 1.231 48 H CB -0.561 29.209 29.762 0.013 0.000 1.382 48 H HN 0.024 nan 8.280 nan 0.000 0.580 49 L N 2.355 123.314 121.223 -0.440 0.000 2.326 49 L HA 0.175 4.490 4.340 -0.041 0.000 0.278 49 L C 1.584 178.359 176.870 -0.158 0.000 1.092 49 L CA -0.212 54.431 54.840 -0.329 0.000 0.810 49 L CB 1.530 43.379 42.059 -0.350 0.000 1.153 49 L HN 0.226 nan 8.230 nan 0.000 0.439 50 K N 0.502 120.846 120.400 -0.093 0.000 2.353 50 K HA 0.166 4.461 4.320 -0.041 0.000 0.206 50 K C 0.612 177.185 176.600 -0.046 0.000 1.191 50 K CA 0.205 56.457 56.287 -0.058 0.000 0.897 50 K CB 0.340 32.821 32.500 -0.031 0.000 1.283 50 K HN 0.593 nan 8.250 nan 0.000 0.477 51 T N -1.115 113.416 114.554 -0.039 0.000 2.912 51 T HA 0.181 4.507 4.350 -0.041 0.000 0.280 51 T C 0.998 175.677 174.700 -0.034 0.000 0.989 51 T CA -0.570 61.511 62.100 -0.032 0.000 0.995 51 T CB 2.022 70.876 68.868 -0.024 0.000 1.077 51 T HN 0.334 nan 8.240 nan 0.000 0.531 52 E N 0.540 120.721 120.200 -0.032 0.000 2.077 52 E HA -0.133 4.193 4.350 -0.041 0.000 0.193 52 E C 2.295 178.873 176.600 -0.037 0.000 0.989 52 E CA 1.250 57.629 56.400 -0.036 0.000 0.800 52 E CB -0.638 29.038 29.700 -0.040 0.000 0.746 52 E HN 0.789 nan 8.360 nan 0.000 0.452 53 A N 1.075 123.877 122.820 -0.031 0.000 1.883 53 A HA -0.272 4.024 4.320 -0.041 0.000 0.217 53 A C 1.970 179.539 177.584 -0.024 0.000 1.186 53 A CA 1.930 53.951 52.037 -0.027 0.000 0.624 53 A CB -0.614 18.374 19.000 -0.020 0.000 0.822 53 A HN 0.387 nan 8.150 nan 0.000 0.444 54 E N -0.844 119.341 120.200 -0.025 0.000 2.106 54 E HA -0.146 4.180 4.350 -0.041 0.000 0.192 54 E C 2.115 178.694 176.600 -0.035 0.000 0.984 54 E CA 1.247 57.634 56.400 -0.021 0.000 0.806 54 E CB -0.263 29.422 29.700 -0.026 0.000 0.750 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 M N 0.578 120.147 119.600 -0.050 0.000 2.080 55 M HA -0.212 4.243 4.480 -0.041 0.000 0.260 55 M C 2.293 178.556 176.300 -0.060 0.000 1.068 55 M CA 1.467 56.730 55.300 -0.062 0.000 1.109 55 M CB -0.151 32.423 32.600 -0.043 0.000 1.342 55 M HN -0.134 nan 8.290 nan 0.000 0.405 56 K N 0.328 120.697 120.400 -0.052 0.000 2.103 56 K HA -0.074 4.222 4.320 -0.041 0.000 0.207 56 K C 1.745 178.325 176.600 -0.034 0.000 1.048 56 K CA 1.536 57.793 56.287 -0.051 0.000 0.930 56 K CB -0.249 32.223 32.500 -0.047 0.000 0.716 56 K HN 0.346 nan 8.250 nan 0.000 0.444 57 A N -0.192 122.616 122.820 -0.019 0.000 2.167 57 A HA 0.027 4.323 4.320 -0.041 0.000 0.214 57 A C 0.918 178.512 177.584 0.016 0.000 1.151 57 A CA 0.362 52.398 52.037 -0.001 0.000 0.735 57 A CB -0.170 18.834 19.000 0.006 0.000 0.802 57 A HN 0.203 nan 8.150 nan 0.000 0.467 58 S N 0.352 116.063 115.700 0.017 0.000 2.465 58 S HA 0.117 4.563 4.470 -0.041 0.000 0.280 58 S C 0.985 175.618 174.600 0.054 0.000 1.232 58 S CA -0.388 57.846 58.200 0.057 0.000 1.066 58 S CB 0.263 63.504 63.200 0.069 0.000 0.929 58 S HN 0.406 nan 8.310 nan 0.000 0.494 59 E N 3.745 123.988 120.200 0.072 0.000 2.107 59 E HA -0.102 4.224 4.350 -0.041 0.000 0.191 59 E C 1.365 178.026 176.600 0.103 0.000 0.982 59 E CA 1.008 57.448 56.400 0.067 0.000 0.809 59 E CB -0.213 29.524 29.700 0.062 0.000 0.756 59 E HN 0.887 nan 8.360 nan 0.000 0.459 60 D N 0.046 120.541 120.400 0.158 0.000 2.123 60 D HA -0.162 4.453 4.640 -0.041 0.000 0.196 60 D C 1.963 178.444 176.300 0.301 0.000 0.992 60 D CA 0.589 54.736 54.000 0.245 0.000 0.833 60 D CB -0.005 40.971 40.800 0.293 0.000 0.954 60 D HN 0.069 nan 8.370 nan 0.000 0.455 61 L N 0.855 122.182 121.223 0.173 0.000 2.056 61 L HA -0.051 4.264 4.340 -0.041 0.000 0.207 61 L C 2.077 178.918 176.870 -0.048 0.000 1.078 61 L CA 1.784 56.532 54.840 -0.153 0.000 0.749 61 L CB -0.648 41.191 42.059 -0.367 0.000 0.901 61 L HN -0.086 nan 8.230 nan 0.000 0.433 62 K N -0.346 120.048 120.400 -0.011 0.000 2.074 62 K HA -0.294 4.001 4.320 -0.041 0.000 0.209 62 K C 2.289 178.914 176.600 0.041 0.000 1.048 62 K CA 2.058 58.343 56.287 -0.004 0.000 0.926 62 K CB -0.145 32.356 32.500 0.002 0.000 0.713 62 K HN 0.332 nan 8.250 nan 0.000 0.444 63 K N -0.346 120.111 120.400 0.094 0.000 2.057 63 K HA -0.254 4.042 4.320 -0.041 0.000 0.207 63 K C 2.116 178.806 176.600 0.151 0.000 1.049 63 K CA 2.005 58.362 56.287 0.116 0.000 0.931 63 K CB -0.248 32.335 32.500 0.138 0.000 0.714 63 K HN 0.268 nan 8.250 nan 0.000 0.440 64 H N -0.549 118.606 119.070 0.142 0.000 2.389 64 H HA 0.027 4.557 4.556 -0.043 0.000 0.299 64 H C 1.852 177.246 175.328 0.110 0.000 1.081 64 H CA 2.088 58.248 56.048 0.187 0.000 1.345 64 H CB -0.469 29.517 29.762 0.373 0.000 1.393 64 H HN 0.356 nan 8.280 nan 0.000 0.520 65 G N 0.034 108.829 108.800 -0.008 0.000 2.440 65 G HA2 -0.258 3.678 3.960 -0.041 0.000 0.218 65 G HA3 -0.258 3.678 3.960 -0.041 0.000 0.218 65 G C 1.820 176.674 174.900 -0.076 0.000 1.154 65 G CA 1.235 46.285 45.100 -0.083 0.000 0.767 65 G HN 0.385 nan 8.290 nan 0.000 0.552 66 V N 0.878 120.772 119.914 -0.034 0.000 2.343 66 V HA -0.199 3.897 4.120 -0.041 0.000 0.247 66 V C 3.156 179.239 176.094 -0.018 0.000 1.051 66 V CA 2.372 64.662 62.300 -0.016 0.000 1.036 66 V CB -0.969 30.857 31.823 0.006 0.000 0.654 66 V HN 0.396 nan 8.190 nan 0.000 0.451 67 T N -0.045 114.486 114.554 -0.039 0.000 2.720 67 T HA -0.191 4.134 4.350 -0.041 0.000 0.268 67 T C 1.917 176.586 174.700 -0.051 0.000 1.037 67 T CA 1.800 63.880 62.100 -0.033 0.000 1.144 67 T CB -0.253 68.596 68.868 -0.031 0.000 0.864 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 V N 1.264 121.092 119.914 -0.143 0.000 2.307 68 V HA -0.064 4.032 4.120 -0.041 0.000 0.245 68 V C 2.485 178.588 176.094 0.015 0.000 1.045 68 V CA 1.381 63.639 62.300 -0.069 0.000 1.024 68 V CB -0.556 31.207 31.823 -0.100 0.000 0.651 68 V HN 0.443 nan 8.190 nan 0.000 0.449 69 L N -0.415 120.829 121.223 0.036 0.000 2.201 69 L HA -0.143 4.173 4.340 -0.041 0.000 0.212 69 L C 2.562 179.557 176.870 0.209 0.000 1.105 69 L CA 1.611 56.543 54.840 0.153 0.000 0.775 69 L CB -0.841 41.270 42.059 0.087 0.000 0.913 69 L HN 0.389 nan 8.230 nan 0.000 0.440 70 T N -0.070 114.551 114.554 0.111 0.000 2.821 70 T HA -0.119 4.206 4.350 -0.041 0.000 0.267 70 T C 1.994 176.742 174.700 0.080 0.000 1.046 70 T CA 1.263 63.430 62.100 0.112 0.000 1.139 70 T CB -0.058 68.851 68.868 0.069 0.000 0.871 70 T HN 0.444 nan 8.240 nan 0.000 0.454 71 A N 1.028 123.880 122.820 0.053 0.000 1.930 71 A HA 0.035 4.331 4.320 -0.041 0.000 0.217 71 A C 2.194 179.763 177.584 -0.025 0.000 1.175 71 A CA 1.122 53.177 52.037 0.030 0.000 0.627 71 A CB -0.650 18.381 19.000 0.050 0.000 0.815 71 A HN 0.420 nan 8.150 nan 0.000 0.443 72 L N -0.108 121.083 121.223 -0.055 0.000 2.109 72 L HA 0.111 4.427 4.340 -0.041 0.000 0.207 72 L C 2.338 178.985 176.870 -0.371 0.000 1.086 72 L CA 1.966 56.664 54.840 -0.236 0.000 0.760 72 L CB -0.917 40.985 42.059 -0.262 0.000 0.910 72 L HN 0.280 nan 8.230 nan 0.000 0.437 73 G N -0.726 107.945 108.800 -0.215 0.000 2.440 73 G HA2 -0.299 3.636 3.960 -0.041 0.000 0.218 73 G HA3 -0.299 3.636 3.960 -0.041 0.000 0.218 73 G C 1.626 176.383 174.900 -0.237 0.000 1.154 73 G CA 0.841 45.742 45.100 -0.332 0.000 0.767 73 G HN 0.607 nan 8.290 nan 0.000 0.552 74 A N 0.751 123.515 122.820 -0.093 0.000 1.908 74 A HA -0.026 4.270 4.320 -0.041 0.000 0.218 74 A C 2.424 179.959 177.584 -0.080 0.000 1.181 74 A CA 1.465 53.467 52.037 -0.058 0.000 0.627 74 A CB -0.389 18.606 19.000 -0.008 0.000 0.818 74 A HN 0.395 nan 8.150 nan 0.000 0.445 75 I N -0.419 120.094 120.570 -0.095 0.000 2.142 75 I HA -0.265 3.880 4.170 -0.041 0.000 0.240 75 I C 2.425 178.504 176.117 -0.063 0.000 1.078 75 I CA 1.263 62.539 61.300 -0.040 0.000 1.343 75 I CB -0.368 37.609 38.000 -0.039 0.000 1.046 75 I HN 0.303 nan 8.210 nan 0.000 0.405 76 L N 0.415 121.514 121.223 -0.206 0.000 2.042 76 L HA -0.234 4.081 4.340 -0.041 0.000 0.210 76 L C 2.336 179.074 176.870 -0.219 0.000 1.076 76 L CA 1.517 56.249 54.840 -0.179 0.000 0.749 76 L CB -0.614 41.192 42.059 -0.422 0.000 0.893 76 L HN 0.186 nan 8.230 nan 0.000 0.432 77 K N -0.101 120.165 120.400 -0.223 0.000 2.519 77 K HA -0.107 4.189 4.320 -0.041 0.000 0.196 77 K C 1.504 177.975 176.600 -0.215 0.000 1.041 77 K CA 0.615 56.791 56.287 -0.186 0.000 0.954 77 K CB 0.103 32.534 32.500 -0.114 0.000 0.774 77 K HN 0.164 nan 8.250 nan 0.000 0.480 78 K N 0.860 121.129 120.400 -0.217 0.000 2.404 78 K HA 0.026 4.322 4.320 -0.041 0.000 0.194 78 K C -0.300 176.054 176.600 -0.411 0.000 1.023 78 K CA 0.204 56.374 56.287 -0.195 0.000 1.094 78 K CB 0.353 32.819 32.500 -0.057 0.000 0.841 78 K HN 0.132 nan 8.250 nan 0.000 0.523 79 K N 0.399 120.320 120.400 -0.799 0.000 3.311 79 K HA -0.267 4.029 4.320 -0.041 0.000 0.270 79 K C 0.722 176.642 176.600 -1.134 0.000 0.927 79 K CA 0.362 55.612 56.287 -1.729 0.000 0.706 79 K CB -2.298 29.121 32.500 -1.802 0.000 1.418 79 K HN 0.450 nan 8.250 nan 0.000 0.459 80 G N -0.219 108.187 108.800 -0.656 0.000 2.253 80 G HA2 -0.341 3.594 3.960 -0.041 0.000 0.251 80 G HA3 -0.341 3.594 3.960 -0.041 0.000 0.251 80 G C 0.004 174.334 174.900 -0.949 0.000 0.998 80 G CA 0.553 45.288 45.100 -0.608 0.000 0.621 80 G HN 0.705 nan 8.290 nan 0.000 0.524 81 H N 1.034 119.854 119.070 -0.418 0.000 2.640 81 H HA 0.437 4.968 4.556 -0.040 0.000 0.220 81 H C 1.298 176.526 175.328 -0.167 0.000 1.852 81 H CA 0.332 56.211 56.048 -0.282 0.000 1.275 81 H CB -0.424 29.228 29.762 -0.182 0.000 1.675 81 H HN 0.773 nan 8.280 nan 0.000 0.523 82 H N -0.791 118.296 119.070 0.028 0.000 2.486 82 H HA 0.144 4.676 4.556 -0.040 0.000 0.284 82 H C 0.349 175.695 175.328 0.031 0.000 1.103 82 H CA -0.247 55.815 56.048 0.023 0.000 1.089 82 H CB 0.482 30.257 29.762 0.021 0.000 1.603 82 H HN 0.317 nan 8.280 nan 0.000 0.557 83 E N 2.222 122.568 120.200 0.244 0.000 2.070 83 E HA -0.183 4.143 4.350 -0.041 0.000 0.197 83 E C 2.398 179.060 176.600 0.103 0.000 1.004 83 E CA 1.661 58.162 56.400 0.168 0.000 0.805 83 E CB -0.215 29.551 29.700 0.110 0.000 0.744 83 E HN 0.613 nan 8.360 nan 0.000 0.451 84 A N 0.593 123.464 122.820 0.085 0.000 2.015 84 A HA -0.149 4.146 4.320 -0.041 0.000 0.219 84 A C 1.756 179.374 177.584 0.057 0.000 1.163 84 A CA 1.478 53.550 52.037 0.058 0.000 0.646 84 A CB -0.258 18.769 19.000 0.045 0.000 0.806 84 A HN 0.119 nan 8.150 nan 0.000 0.448 85 E N -0.739 119.505 120.200 0.073 0.000 2.250 85 E HA 0.097 4.422 4.350 -0.041 0.000 0.192 85 E C 1.833 178.460 176.600 0.044 0.000 0.986 85 E CA 0.425 56.861 56.400 0.059 0.000 0.849 85 E CB -0.102 29.637 29.700 0.065 0.000 0.797 85 E HN 0.618 nan 8.360 nan 0.000 0.482 86 L N 0.522 121.763 121.223 0.029 0.000 2.249 86 L HA 0.045 4.361 4.340 -0.041 0.000 0.207 86 L C 2.195 179.048 176.870 -0.028 0.000 1.090 86 L CA 0.981 55.799 54.840 -0.036 0.000 0.802 86 L CB -0.052 41.898 42.059 -0.182 0.000 0.947 86 L HN 0.015 nan 8.230 nan 0.000 0.453 87 K N 0.683 121.086 120.400 0.005 0.000 2.020 87 K HA -0.182 4.114 4.320 -0.041 0.000 0.212 87 K C -0.548 176.061 176.600 0.014 0.000 1.050 87 K CA 2.060 58.353 56.287 0.010 0.000 0.929 87 K CB -1.153 31.360 32.500 0.021 0.000 0.714 87 K HN 0.299 nan 8.250 nan 0.000 0.443 88 P HA -0.152 nan 4.420 nan 0.000 0.216 88 P C 1.604 178.940 177.300 0.061 0.000 1.150 88 P CA 1.051 64.172 63.100 0.035 0.000 0.837 88 P CB -0.052 31.674 31.700 0.044 0.000 0.786 89 L N -0.919 120.347 121.223 0.070 0.000 2.056 89 L HA -0.113 4.203 4.340 -0.041 0.000 0.207 89 L C 2.325 179.276 176.870 0.135 0.000 1.078 89 L CA 1.733 56.644 54.840 0.117 0.000 0.749 89 L CB -0.879 41.195 42.059 0.025 0.000 0.901 89 L HN -0.095 nan 8.230 nan 0.000 0.433 90 A N -0.834 122.018 122.820 0.052 0.000 1.902 90 A HA -0.281 4.014 4.320 -0.041 0.000 0.217 90 A C 2.151 179.766 177.584 0.052 0.000 1.181 90 A CA 1.894 54.000 52.037 0.115 0.000 0.623 90 A CB -0.599 18.451 19.000 0.082 0.000 0.818 90 A HN 0.604 nan 8.150 nan 0.000 0.443 91 Q N -0.073 119.721 119.800 -0.010 0.000 2.050 91 Q HA -0.164 4.152 4.340 -0.041 0.000 0.202 91 Q C 2.559 178.467 176.000 -0.155 0.000 0.980 91 Q CA 2.117 57.859 55.803 -0.102 0.000 0.840 91 Q CB -0.249 28.450 28.738 -0.065 0.000 0.898 91 Q HN 0.876 nan 8.270 nan 0.000 0.424 92 S N -0.314 115.350 115.700 -0.060 0.000 2.368 92 S HA -0.179 4.267 4.470 -0.041 0.000 0.224 92 S C 1.587 176.012 174.600 -0.292 0.000 1.029 92 S CA 1.246 59.334 58.200 -0.186 0.000 0.988 92 S CB -0.467 62.666 63.200 -0.112 0.000 0.838 92 S HN 0.402 nan 8.310 nan 0.000 0.462 93 H N 1.981 120.991 119.070 -0.100 0.000 2.423 93 H HA 0.336 4.866 4.556 -0.042 0.000 0.297 93 H C 2.438 177.652 175.328 -0.189 0.000 1.075 93 H CA 1.234 57.301 56.048 0.031 0.000 1.342 93 H CB -0.619 29.278 29.762 0.225 0.000 1.395 93 H HN 0.593 nan 8.280 nan 0.000 0.530 94 A N -0.196 122.385 122.820 -0.398 0.000 1.855 94 A HA -0.113 4.183 4.320 -0.041 0.000 0.213 94 A C 2.430 179.381 177.584 -1.055 0.000 1.195 94 A CA 1.908 53.319 52.037 -1.044 0.000 0.610 94 A CB -0.766 17.327 19.000 -1.512 0.000 0.837 94 A HN 0.535 nan 8.150 nan 0.000 0.444 95 T N -3.251 110.843 114.554 -0.766 0.000 3.057 95 T HA 0.134 4.460 4.350 -0.041 0.000 0.254 95 T C 1.615 176.128 174.700 -0.311 0.000 1.094 95 T CA 1.306 63.091 62.100 -0.524 0.000 1.088 95 T CB 0.116 68.789 68.868 -0.325 0.000 0.934 95 T HN 0.464 nan 8.240 nan 0.000 0.497 96 K N -0.610 119.559 120.400 -0.385 0.000 2.286 96 K HA 0.119 4.414 4.320 -0.041 0.000 0.203 96 K C 2.003 178.406 176.600 -0.329 0.000 1.078 96 K CA 0.030 56.093 56.287 -0.373 0.000 0.957 96 K CB 0.204 32.441 32.500 -0.439 0.000 1.018 96 K HN 0.242 nan 8.250 nan 0.000 0.484 97 H N 1.327 120.265 119.070 -0.220 0.000 2.535 97 H HA 0.077 4.611 4.556 -0.036 0.000 0.273 97 H C 0.118 175.348 175.328 -0.164 0.000 0.983 97 H CA 0.782 56.689 56.048 -0.235 0.000 1.238 97 H CB 0.208 29.742 29.762 -0.378 0.000 1.412 97 H HN 0.209 nan 8.280 nan 0.000 0.562 98 K N 1.052 121.410 120.400 -0.070 0.000 3.419 98 K HA -0.153 4.143 4.320 -0.041 0.000 0.272 98 K C -1.133 175.467 176.600 -0.001 0.000 0.973 98 K CA 0.013 56.271 56.287 -0.048 0.000 0.749 98 K CB -1.302 31.196 32.500 -0.004 0.000 1.403 98 K HN 0.111 nan 8.250 nan 0.000 0.456 99 I N 3.422 124.017 120.570 0.042 0.000 2.321 99 I HA 0.328 4.474 4.170 -0.041 0.000 0.291 99 I C -1.746 174.413 176.117 0.069 0.000 0.998 99 I CA -2.611 58.742 61.300 0.088 0.000 1.227 99 I CB 0.740 38.902 38.000 0.270 0.000 1.368 99 I HN 0.183 nan 8.210 nan 0.000 0.466 100 P HA 0.262 nan 4.420 nan 0.000 0.274 100 P C 1.269 178.489 177.300 -0.133 0.000 1.231 100 P CA -0.443 62.555 63.100 -0.170 0.000 0.790 100 P CB 1.505 32.933 31.700 -0.454 0.000 0.951 101 I N 0.937 121.445 120.570 -0.104 0.000 2.264 101 I HA -0.242 3.903 4.170 -0.041 0.000 0.248 101 I C 2.105 178.108 176.117 -0.190 0.000 1.111 101 I CA 1.833 63.005 61.300 -0.215 0.000 1.382 101 I CB -0.978 36.870 38.000 -0.253 0.000 1.060 101 I HN 0.460 nan 8.210 nan 0.000 0.418 102 K N 0.730 121.004 120.400 -0.211 0.000 2.211 102 K HA -0.203 4.092 4.320 -0.041 0.000 0.204 102 K C 1.988 178.312 176.600 -0.461 0.000 1.047 102 K CA 1.388 57.471 56.287 -0.339 0.000 0.935 102 K CB -0.296 32.017 32.500 -0.312 0.000 0.728 102 K HN 0.171 nan 8.250 nan 0.000 0.452 103 Y N 0.413 120.502 120.300 -0.353 0.000 2.352 103 Y HA -0.030 4.499 4.550 -0.035 0.000 0.292 103 Y C 1.720 177.582 175.900 -0.063 0.000 1.136 103 Y CA 0.569 58.572 58.100 -0.162 0.000 1.227 103 Y CB -0.441 38.096 38.460 0.129 0.000 0.991 103 Y HN -0.000 nan 8.280 nan 0.000 0.545 104 L N -0.222 121.052 121.223 0.086 0.000 2.141 104 L HA -0.167 4.148 4.340 -0.041 0.000 0.209 104 L C 2.416 179.320 176.870 0.057 0.000 1.094 104 L CA 1.571 56.468 54.840 0.094 0.000 0.763 104 L CB -0.457 41.622 42.059 0.034 0.000 0.908 104 L HN 0.172 nan 8.230 nan 0.000 0.437 105 E N 0.391 120.551 120.200 -0.067 0.000 2.106 105 E HA -0.210 4.116 4.350 -0.041 0.000 0.192 105 E C 2.136 178.760 176.600 0.038 0.000 0.984 105 E CA 1.157 57.526 56.400 -0.051 0.000 0.806 105 E CB -0.009 29.611 29.700 -0.134 0.000 0.750 105 E HN 0.329 nan 8.360 nan 0.000 0.458 106 F N 1.152 121.087 119.950 -0.026 0.000 2.102 106 F HA -0.098 4.407 4.527 -0.038 0.000 0.298 106 F C 2.395 178.170 175.800 -0.042 0.000 1.105 106 F CA 0.738 58.637 58.000 -0.167 0.000 1.239 106 F CB -0.841 37.869 39.000 -0.484 0.000 0.991 106 F HN 0.104 nan 8.300 nan 0.000 0.474 107 I N -0.691 119.998 120.570 0.198 0.000 2.394 107 I HA -0.281 3.864 4.170 -0.041 0.000 0.251 107 I C 2.250 178.440 176.117 0.123 0.000 1.136 107 I CA 0.985 62.374 61.300 0.148 0.000 1.425 107 I CB -0.233 37.865 38.000 0.165 0.000 1.079 107 I HN 0.022 nan 8.210 nan 0.000 0.425 108 S N 0.763 116.539 115.700 0.126 0.000 2.359 108 S HA -0.202 4.244 4.470 -0.041 0.000 0.224 108 S C 1.828 176.506 174.600 0.131 0.000 1.035 108 S CA 1.418 59.684 58.200 0.110 0.000 1.018 108 S CB -0.330 62.934 63.200 0.107 0.000 0.876 108 S HN 0.488 nan 8.310 nan 0.000 0.448 109 E N 1.498 121.791 120.200 0.155 0.000 2.110 109 E HA -0.032 4.294 4.350 -0.041 0.000 0.193 109 E C 2.343 179.059 176.600 0.194 0.000 0.988 109 E CA 1.054 57.564 56.400 0.184 0.000 0.804 109 E CB -0.549 29.274 29.700 0.205 0.000 0.745 109 E HN 0.503 nan 8.360 nan 0.000 0.458 110 A N 1.088 124.001 122.820 0.154 0.000 1.972 110 A HA -0.141 4.155 4.320 -0.041 0.000 0.219 110 A C 2.316 179.980 177.584 0.134 0.000 1.169 110 A CA 0.976 53.086 52.037 0.122 0.000 0.635 110 A CB -0.601 18.427 19.000 0.046 0.000 0.810 110 A HN 0.173 nan 8.150 nan 0.000 0.446 111 I N -0.591 120.045 120.570 0.110 0.000 2.179 111 I HA -0.262 3.883 4.170 -0.041 0.000 0.242 111 I C 2.283 178.446 176.117 0.076 0.000 1.088 111 I CA 1.450 62.800 61.300 0.084 0.000 1.357 111 I CB -0.325 37.725 38.000 0.083 0.000 1.051 111 I HN 0.275 nan 8.210 nan 0.000 0.409 112 I N -0.079 120.571 120.570 0.134 0.000 2.286 112 I HA -0.329 3.817 4.170 -0.041 0.000 0.248 112 I C 2.626 178.858 176.117 0.191 0.000 1.115 112 I CA 1.456 62.856 61.300 0.167 0.000 1.392 112 I CB -0.480 37.678 38.000 0.264 0.000 1.065 112 I HN 0.268 nan 8.210 nan 0.000 0.418 113 H N 0.441 119.607 119.070 0.160 0.000 2.290 113 H HA -0.177 4.355 4.556 -0.039 0.000 0.298 113 H C 2.212 177.586 175.328 0.077 0.000 1.087 113 H CA 2.291 58.431 56.048 0.154 0.000 1.291 113 H CB -0.108 29.708 29.762 0.089 0.000 1.369 113 H HN 0.038 nan 8.280 nan 0.000 0.492 114 V N 0.686 120.664 119.914 0.108 0.000 2.287 114 V HA -0.297 3.798 4.120 -0.041 0.000 0.248 114 V C 2.673 178.678 176.094 -0.149 0.000 1.053 114 V CA 2.021 64.313 62.300 -0.013 0.000 1.027 114 V CB -0.700 31.118 31.823 -0.008 0.000 0.646 114 V HN 0.408 nan 8.190 nan 0.000 0.447 115 L N -0.902 120.201 121.223 -0.200 0.000 2.012 115 L HA -0.252 4.063 4.340 -0.041 0.000 0.210 115 L C 2.498 179.171 176.870 -0.327 0.000 1.073 115 L CA 2.194 56.790 54.840 -0.406 0.000 0.748 115 L CB -0.953 40.508 42.059 -0.997 0.000 0.891 115 L HN 0.381 nan 8.230 nan 0.000 0.431 116 H N -0.504 118.496 119.070 -0.117 0.000 2.352 116 H HA -0.150 4.381 4.556 -0.042 0.000 0.299 116 H C 2.529 177.800 175.328 -0.096 0.000 1.097 116 H CA 1.715 57.795 56.048 0.053 0.000 1.311 116 H CB 0.044 29.813 29.762 0.011 0.000 1.377 116 H HN 0.308 nan 8.280 nan 0.000 0.504 117 S N 0.314 115.963 115.700 -0.085 0.000 2.368 117 S HA -0.146 4.299 4.470 -0.041 0.000 0.225 117 S C 1.965 176.457 174.600 -0.180 0.000 1.030 117 S CA 1.209 59.328 58.200 -0.135 0.000 0.999 117 S CB -0.089 63.022 63.200 -0.149 0.000 0.844 117 S HN 0.394 nan 8.310 nan 0.000 0.459 118 R N 0.267 120.576 120.500 -0.318 0.000 2.075 118 R HA 0.090 4.405 4.340 -0.041 0.000 0.226 118 R C 0.343 176.249 176.300 -0.656 0.000 1.114 118 R CA 0.909 56.654 56.100 -0.591 0.000 0.972 118 R CB -0.001 29.746 30.300 -0.921 0.000 0.869 118 R HN 0.475 nan 8.270 nan 0.000 0.437 119 H N -0.198 118.842 119.070 -0.050 0.000 2.355 119 H HA 0.209 4.742 4.556 -0.039 0.000 0.232 119 H C -2.008 173.362 175.328 0.069 0.000 1.422 119 H CA -2.041 54.006 56.048 -0.002 0.000 1.261 119 H CB 0.934 30.681 29.762 -0.025 0.000 1.595 119 H HN 0.074 nan 8.280 nan 0.000 0.529 120 P HA -0.145 nan 4.420 nan 0.000 0.216 120 P C 1.193 178.592 177.300 0.166 0.000 1.154 120 P CA 1.317 64.507 63.100 0.149 0.000 0.865 120 P CB 0.248 31.991 31.700 0.071 0.000 0.789 121 G N -1.035 107.844 108.800 0.131 0.000 3.205 121 G HA2 0.421 4.356 3.960 -0.041 0.000 0.343 121 G HA3 0.421 4.356 3.960 -0.041 0.000 0.343 121 G C -0.502 174.470 174.900 0.119 0.000 1.305 121 G CA -0.191 44.975 45.100 0.109 0.000 1.120 121 G HN -0.075 nan 8.290 nan 0.000 0.472 122 D N 0.517 121.003 120.400 0.143 0.000 1.068 122 D HA -0.118 4.498 4.640 -0.041 0.000 0.853 122 D C 0.072 176.473 176.300 0.168 0.000 0.459 122 D CA -0.252 53.830 54.000 0.135 0.000 1.343 122 D CB -0.342 40.517 40.800 0.099 0.000 1.269 122 D HN 0.291 nan 8.370 nan 0.000 0.405 123 F N 3.814 123.773 119.950 0.014 0.000 2.651 123 F HA 0.538 5.042 4.527 -0.038 0.000 0.347 123 F C 0.828 176.620 175.800 -0.014 0.000 1.284 123 F CA -0.244 57.734 58.000 -0.036 0.000 1.175 123 F CB -0.099 38.844 39.000 -0.095 0.000 1.542 123 F HN -0.097 nan 8.300 nan 0.000 0.661 124 G N 2.262 110.943 108.800 -0.198 0.000 2.531 124 G HA2 0.453 4.388 3.960 -0.041 0.000 0.313 124 G HA3 0.453 4.388 3.960 -0.041 0.000 0.313 124 G C 0.815 175.518 174.900 -0.328 0.000 1.238 124 G CA -0.282 44.706 45.100 -0.187 0.000 0.994 124 G HN 0.732 nan 8.290 nan 0.000 0.493 125 A N 0.287 123.004 122.820 -0.172 0.000 1.896 125 A HA -0.210 4.085 4.320 -0.041 0.000 0.220 125 A C 2.080 179.567 177.584 -0.161 0.000 1.206 125 A CA 2.724 54.674 52.037 -0.146 0.000 0.647 125 A CB -0.773 18.185 19.000 -0.070 0.000 0.828 125 A HN 0.729 nan 8.150 nan 0.000 0.455 126 D N 0.223 120.548 120.400 -0.125 0.000 2.117 126 D HA -0.031 4.585 4.640 -0.041 0.000 0.197 126 D C 1.859 178.084 176.300 -0.125 0.000 0.987 126 D CA 1.734 55.674 54.000 -0.101 0.000 0.829 126 D CB -0.944 39.818 40.800 -0.064 0.000 0.961 126 D HN 0.449 nan 8.370 nan 0.000 0.460 127 A N 0.367 123.086 122.820 -0.168 0.000 1.898 127 A HA -0.229 4.067 4.320 -0.041 0.000 0.216 127 A C 2.307 179.740 177.584 -0.251 0.000 1.181 127 A CA 1.853 53.801 52.037 -0.147 0.000 0.620 127 A CB -0.932 17.994 19.000 -0.124 0.000 0.819 127 A HN 0.360 nan 8.150 nan 0.000 0.442 128 Q N -0.575 118.872 119.800 -0.588 0.000 2.061 128 Q HA -0.147 4.168 4.340 -0.041 0.000 0.204 128 Q C 2.053 177.970 176.000 -0.137 0.000 0.984 128 Q CA 1.769 57.273 55.803 -0.497 0.000 0.846 128 Q CB -0.547 27.873 28.738 -0.530 0.000 0.902 128 Q HN 0.583 nan 8.270 nan 0.000 0.421 129 G N 0.056 108.780 108.800 -0.127 0.000 2.422 129 G HA2 -0.237 3.698 3.960 -0.041 0.000 0.218 129 G HA3 -0.237 3.698 3.960 -0.041 0.000 0.218 129 G C 1.410 176.265 174.900 -0.074 0.000 1.146 129 G CA 0.858 45.913 45.100 -0.074 0.000 0.769 129 G HN 0.500 nan 8.290 nan 0.000 0.547 130 A N 0.193 122.963 122.820 -0.084 0.000 1.897 130 A HA 0.100 4.395 4.320 -0.041 0.000 0.215 130 A C 2.287 179.812 177.584 -0.099 0.000 1.181 130 A CA 2.036 54.007 52.037 -0.111 0.000 0.620 130 A CB -0.322 18.621 19.000 -0.096 0.000 0.821 130 A HN 0.381 nan 8.150 nan 0.000 0.443 131 M N 0.530 120.131 119.600 0.001 0.000 2.117 131 M HA -0.134 4.322 4.480 -0.041 0.000 0.262 131 M C 1.742 178.057 176.300 0.025 0.000 1.065 131 M CA 2.214 57.549 55.300 0.058 0.000 1.114 131 M CB -0.742 31.990 32.600 0.219 0.000 1.361 131 M HN 0.506 nan 8.290 nan 0.000 0.408 132 N N -0.029 118.691 118.700 0.033 0.000 2.036 132 N HA -0.210 4.505 4.740 -0.041 0.000 0.195 132 N C 1.531 177.033 175.510 -0.012 0.000 1.037 132 N CA 2.106 55.173 53.050 0.028 0.000 0.855 132 N CB -0.118 38.385 38.487 0.027 0.000 1.033 132 N HN 0.430 nan 8.380 nan 0.000 0.423 133 K N -0.398 119.964 120.400 -0.063 0.000 2.063 133 K HA -0.098 4.197 4.320 -0.041 0.000 0.208 133 K C 2.043 178.569 176.600 -0.123 0.000 1.048 133 K CA 1.304 57.528 56.287 -0.104 0.000 0.928 133 K CB -0.265 32.135 32.500 -0.167 0.000 0.713 133 K HN 0.312 nan 8.250 nan 0.000 0.442 134 A N 1.206 123.923 122.820 -0.173 0.000 1.902 134 A HA -0.122 4.174 4.320 -0.041 0.000 0.217 134 A C 2.083 179.675 177.584 0.012 0.000 1.181 134 A CA 1.213 53.154 52.037 -0.158 0.000 0.623 134 A CB -0.540 18.350 19.000 -0.184 0.000 0.818 134 A HN 0.166 nan 8.150 nan 0.000 0.443 135 L N -0.866 120.365 121.223 0.012 0.000 2.141 135 L HA -0.154 4.162 4.340 -0.041 0.000 0.209 135 L C 2.546 179.497 176.870 0.135 0.000 1.094 135 L CA 1.296 56.175 54.840 0.065 0.000 0.763 135 L CB -0.466 41.621 42.059 0.045 0.000 0.908 135 L HN 0.483 nan 8.230 nan 0.000 0.437 136 E N -0.070 120.172 120.200 0.070 0.000 2.107 136 E HA -0.229 4.097 4.350 -0.041 0.000 0.191 136 E C 2.078 178.716 176.600 0.064 0.000 0.982 136 E CA 0.807 57.240 56.400 0.054 0.000 0.809 136 E CB -0.063 29.648 29.700 0.018 0.000 0.756 136 E HN 0.248 nan 8.360 nan 0.000 0.459 137 L N 0.807 122.079 121.223 0.082 0.000 2.012 137 L HA -0.193 4.123 4.340 -0.041 0.000 0.210 137 L C 2.126 179.100 176.870 0.174 0.000 1.073 137 L CA 1.654 56.569 54.840 0.125 0.000 0.748 137 L CB -0.626 41.522 42.059 0.149 0.000 0.891 137 L HN 0.081 nan 8.230 nan 0.000 0.431 138 F N 0.352 120.312 119.950 0.016 0.000 2.095 138 F HA -0.202 4.301 4.527 -0.041 0.000 0.298 138 F C 2.586 178.325 175.800 -0.102 0.000 1.104 138 F CA 1.789 59.742 58.000 -0.078 0.000 1.232 138 F CB -0.358 38.591 39.000 -0.085 0.000 0.987 138 F HN 0.010 nan 8.300 nan 0.000 0.475 139 R N 0.438 120.905 120.500 -0.055 0.000 2.073 139 R HA -0.188 4.127 4.340 -0.041 0.000 0.234 139 R C 2.439 178.621 176.300 -0.197 0.000 1.134 139 R CA 1.662 57.646 56.100 -0.194 0.000 0.952 139 R CB -0.567 29.701 30.300 -0.053 0.000 0.850 139 R HN 0.314 nan 8.270 nan 0.000 0.433 140 K N 0.782 121.127 120.400 -0.092 0.000 2.063 140 K HA -0.198 4.098 4.320 -0.041 0.000 0.208 140 K C 1.280 177.823 176.600 -0.094 0.000 1.048 140 K CA 2.023 58.265 56.287 -0.075 0.000 0.928 140 K CB -0.010 32.480 32.500 -0.018 0.000 0.713 140 K HN 0.038 nan 8.250 nan 0.000 0.442 141 D N 0.604 120.947 120.400 -0.096 0.000 2.144 141 D HA -0.096 4.520 4.640 -0.041 0.000 0.200 141 D C 1.913 178.112 176.300 -0.169 0.000 0.978 141 D CA 0.839 54.791 54.000 -0.081 0.000 0.833 141 D CB -0.033 40.779 40.800 0.019 0.000 0.961 141 D HN 0.272 nan 8.370 nan 0.000 0.470 142 I N 0.892 121.261 120.570 -0.334 0.000 2.202 142 I HA -0.246 3.900 4.170 -0.041 0.000 0.242 142 I C 2.348 178.301 176.117 -0.273 0.000 1.091 142 I CA 0.925 62.007 61.300 -0.365 0.000 1.368 142 I CB -0.196 37.427 38.000 -0.630 0.000 1.058 142 I HN -0.065 nan 8.210 nan 0.000 0.410 143 A N 0.716 123.347 122.820 -0.315 0.000 1.978 143 A HA -0.203 4.092 4.320 -0.041 0.000 0.220 143 A C 2.482 180.042 177.584 -0.040 0.000 1.170 143 A CA 1.878 53.775 52.037 -0.234 0.000 0.636 143 A CB -0.694 18.188 19.000 -0.197 0.000 0.810 143 A HN 0.474 nan 8.150 nan 0.000 0.448 144 A N -0.444 122.354 122.820 -0.037 0.000 1.969 144 A HA -0.096 4.200 4.320 -0.041 0.000 0.218 144 A C 2.055 179.669 177.584 0.050 0.000 1.169 144 A CA 2.186 54.229 52.037 0.011 0.000 0.635 144 A CB -0.301 18.701 19.000 0.004 0.000 0.810 144 A HN 0.422 nan 8.150 nan 0.000 0.445 145 K N -1.307 119.129 120.400 0.061 0.000 2.116 145 K HA -0.042 4.253 4.320 -0.041 0.000 0.203 145 K C 1.565 178.263 176.600 0.164 0.000 1.052 145 K CA 1.133 57.475 56.287 0.092 0.000 0.952 145 K CB -0.636 31.904 32.500 0.067 0.000 0.729 145 K HN 0.416 nan 8.250 nan 0.000 0.446 146 Y N 1.250 121.535 120.300 -0.025 0.000 2.145 146 Y HA -0.154 4.371 4.550 -0.042 0.000 0.286 146 Y C 2.256 178.200 175.900 0.073 0.000 1.145 146 Y CA 1.831 59.943 58.100 0.020 0.000 1.148 146 Y CB -0.365 38.096 38.460 0.001 0.000 0.981 146 Y HN 0.108 nan 8.280 nan 0.000 0.507 147 K N 0.431 120.952 120.400 0.202 0.000 2.063 147 K HA -0.261 4.035 4.320 -0.041 0.000 0.208 147 K C 2.155 178.807 176.600 0.087 0.000 1.048 147 K CA 1.799 58.157 56.287 0.118 0.000 0.928 147 K CB -0.225 32.318 32.500 0.073 0.000 0.713 147 K HN 0.378 nan 8.250 nan 0.000 0.442 148 E N 0.511 120.760 120.200 0.081 0.000 2.049 148 E HA -0.223 4.103 4.350 -0.041 0.000 0.198 148 E C 1.846 178.483 176.600 0.063 0.000 1.007 148 E CA 1.642 58.076 56.400 0.057 0.000 0.809 148 E CB -0.093 29.636 29.700 0.049 0.000 0.749 148 E HN 0.366 nan 8.360 nan 0.000 0.450 149 L N -0.799 120.482 121.223 0.096 0.000 2.478 149 L HA 0.090 4.406 4.340 -0.041 0.000 0.223 149 L C 1.377 178.330 176.870 0.139 0.000 1.140 149 L CA 0.497 55.418 54.840 0.135 0.000 0.842 149 L CB 0.050 42.206 42.059 0.162 0.000 0.953 149 L HN 0.464 nan 8.230 nan 0.000 0.452 150 G N -1.044 107.810 108.800 0.090 0.000 2.165 150 G HA2 -0.305 3.630 3.960 -0.041 0.000 0.226 150 G HA3 -0.305 3.630 3.960 -0.041 0.000 0.226 150 G C 0.031 174.824 174.900 -0.178 0.000 1.035 150 G CA -0.238 44.830 45.100 -0.054 0.000 0.744 150 G HN 0.344 nan 8.290 nan 0.000 0.501 151 Y N -0.652 119.613 120.300 -0.059 0.000 2.557 151 Y HA 0.357 4.883 4.550 -0.040 0.000 0.247 151 Y C 1.409 177.340 175.900 0.053 0.000 1.164 151 Y CA -0.133 57.923 58.100 -0.073 0.000 1.218 151 Y CB 0.542 38.838 38.460 -0.273 0.000 1.210 151 Y HN 0.390 nan 8.280 nan 0.000 0.529 152 Q N 2.079 122.007 119.800 0.214 0.000 3.551 152 Q HA 0.228 4.543 4.340 -0.041 0.000 0.368 152 Q C 0.472 176.570 176.000 0.164 0.000 1.097 152 Q CA 1.487 57.404 55.803 0.191 0.000 1.274 152 Q CB -0.868 27.926 28.738 0.094 0.000 0.967 152 Q HN 0.621 nan 8.270 nan 0.000 0.437 153 G N 0.000 108.935 108.800 0.224 0.000 5.446 153 G HA2 0.000 3.936 3.960 -0.041 0.000 0.244 153 G HA3 0.000 3.936 3.960 -0.041 0.000 0.244 153 G CA 0.000 45.168 45.100 0.113 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925