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 2v1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.856 174.900 -0.074 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 L N 1.449 122.591 121.223 -0.134 0.000 2.343 2 L HA 0.624 4.967 4.340 0.005 0.000 0.275 2 L C 1.294 178.079 176.870 -0.142 0.000 1.056 2 L CA -0.401 54.223 54.840 -0.361 0.000 0.804 2 L CB 1.673 43.049 42.059 -1.139 0.000 1.203 2 L HN 0.801 nan 8.230 nan 0.000 0.440 3 S N -0.182 115.446 115.700 -0.119 0.000 2.608 3 S HA 0.141 4.614 4.470 0.005 0.000 0.261 3 S C 0.619 175.278 174.600 0.099 0.000 1.314 3 S CA -0.576 57.629 58.200 0.008 0.000 0.992 3 S CB 0.634 63.826 63.200 -0.013 0.000 0.935 3 S HN 0.608 nan 8.310 nan 0.000 0.564 4 D N 1.750 122.242 120.400 0.153 0.000 2.123 4 D HA -0.040 4.603 4.640 0.005 0.000 0.196 4 D C 2.103 178.493 176.300 0.150 0.000 0.992 4 D CA 1.754 55.873 54.000 0.199 0.000 0.833 4 D CB -1.070 39.806 40.800 0.126 0.000 0.954 4 D HN 0.784 nan 8.370 nan 0.000 0.455 5 G N 0.738 109.584 108.800 0.076 0.000 2.418 5 G HA2 -0.263 3.700 3.960 0.005 0.000 0.217 5 G HA3 -0.263 3.700 3.960 0.005 0.000 0.217 5 G C 1.559 176.476 174.900 0.028 0.000 1.158 5 G CA 0.589 45.717 45.100 0.048 0.000 0.771 5 G HN 0.299 nan 8.290 nan 0.000 0.545 6 E N -0.387 119.794 120.200 -0.031 0.000 2.072 6 E HA -0.130 4.223 4.350 0.005 0.000 0.191 6 E C 2.199 178.739 176.600 -0.100 0.000 0.985 6 E CA 0.778 57.106 56.400 -0.120 0.000 0.801 6 E CB -0.218 29.333 29.700 -0.249 0.000 0.750 6 E HN 0.709 nan 8.360 nan 0.000 0.452 7 W N 1.503 122.808 121.300 0.008 0.000 2.342 7 W HA -0.200 4.463 4.660 0.005 0.000 0.297 7 W C 2.588 179.114 176.519 0.012 0.000 1.213 7 W CA 0.946 58.294 57.345 0.005 0.000 1.251 7 W CB -0.052 29.409 29.460 0.001 0.000 1.136 7 W HN 0.174 nan 8.180 nan 0.000 0.526 8 Q N 0.104 120.046 119.800 0.237 0.000 2.084 8 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 8 Q C 2.278 178.350 176.000 0.120 0.000 0.978 8 Q CA 1.384 57.277 55.803 0.151 0.000 0.844 8 Q CB -0.192 28.608 28.738 0.103 0.000 0.898 8 Q HN 0.298 nan 8.270 nan 0.000 0.426 9 Q N -0.418 119.437 119.800 0.091 0.000 2.084 9 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 9 Q C 2.268 178.333 176.000 0.110 0.000 0.978 9 Q CA 1.443 57.292 55.803 0.076 0.000 0.844 9 Q CB -0.214 28.546 28.738 0.037 0.000 0.898 9 Q HN 0.311 nan 8.270 nan 0.000 0.426 10 V N 1.544 121.531 119.914 0.121 0.000 2.287 10 V HA -0.261 3.862 4.120 0.005 0.000 0.248 10 V C 2.383 178.599 176.094 0.203 0.000 1.053 10 V CA 1.604 63.999 62.300 0.159 0.000 1.027 10 V CB -0.587 31.346 31.823 0.183 0.000 0.646 10 V HN 0.298 nan 8.190 nan 0.000 0.447 11 L N -0.029 121.315 121.223 0.202 0.000 2.291 11 L HA -0.090 4.253 4.340 0.005 0.000 0.214 11 L C 2.322 179.293 176.870 0.168 0.000 1.120 11 L CA 1.379 56.333 54.840 0.189 0.000 0.799 11 L CB -0.674 41.468 42.059 0.138 0.000 0.925 11 L HN 0.427 nan 8.230 nan 0.000 0.446 12 N N 0.205 118.979 118.700 0.123 0.000 2.106 12 N HA -0.148 4.595 4.740 0.005 0.000 0.188 12 N C 1.772 177.310 175.510 0.047 0.000 1.029 12 N CA 1.122 54.217 53.050 0.075 0.000 0.848 12 N CB -0.034 38.489 38.487 0.060 0.000 1.007 12 N HN -0.034 nan 8.380 nan 0.000 0.423 13 V N 0.027 119.985 119.914 0.074 0.000 2.332 13 V HA -0.228 3.895 4.120 0.005 0.000 0.248 13 V C 1.990 178.059 176.094 -0.042 0.000 1.055 13 V CA 1.595 63.896 62.300 0.002 0.000 1.038 13 V CB -0.751 31.120 31.823 0.082 0.000 0.651 13 V HN 0.534 nan 8.190 nan 0.000 0.450 14 W N 1.027 122.259 121.300 -0.114 0.000 2.374 14 W HA -0.145 4.519 4.660 0.007 0.000 0.288 14 W C 2.166 178.592 176.519 -0.155 0.000 1.218 14 W CA 1.371 58.634 57.345 -0.137 0.000 1.245 14 W CB -0.350 29.064 29.460 -0.075 0.000 1.126 14 W HN 0.400 nan 8.180 nan 0.000 0.545 15 G N 0.883 109.650 108.800 -0.055 0.000 2.450 15 G HA2 -0.311 3.652 3.960 0.005 0.000 0.220 15 G HA3 -0.311 3.652 3.960 0.005 0.000 0.220 15 G C 1.554 176.296 174.900 -0.262 0.000 1.130 15 G CA 1.010 46.032 45.100 -0.130 0.000 0.760 15 G HN 0.263 nan 8.290 nan 0.000 0.557 16 K N -0.088 120.107 120.400 -0.341 0.000 2.057 16 K HA 0.002 4.325 4.320 0.005 0.000 0.206 16 K C 2.554 178.808 176.600 -0.576 0.000 1.050 16 K CA 1.044 57.081 56.287 -0.418 0.000 0.935 16 K CB -0.271 31.826 32.500 -0.671 0.000 0.715 16 K HN 0.222 nan 8.250 nan 0.000 0.439 17 V N 2.018 121.383 119.914 -0.915 0.000 2.343 17 V HA -0.223 3.900 4.120 0.005 0.000 0.247 17 V C 1.877 177.454 176.094 -0.861 0.000 1.051 17 V CA 1.770 63.260 62.300 -1.350 0.000 1.036 17 V CB -0.458 30.341 31.823 -1.706 0.000 0.654 17 V HN 0.328 nan 8.190 nan 0.000 0.451 18 E N 0.311 120.098 120.200 -0.689 0.000 2.265 18 E HA -0.140 4.213 4.350 0.005 0.000 0.196 18 E C 2.204 178.682 176.600 -0.203 0.000 0.996 18 E CA 1.022 57.203 56.400 -0.365 0.000 0.832 18 E CB -0.258 29.307 29.700 -0.226 0.000 0.756 18 E HN 0.625 nan 8.360 nan 0.000 0.491 19 A N 1.181 123.888 122.820 -0.188 0.000 2.066 19 A HA -0.121 4.202 4.320 0.005 0.000 0.218 19 A C 1.002 178.565 177.584 -0.035 0.000 1.157 19 A CA 1.083 53.072 52.037 -0.080 0.000 0.670 19 A CB 0.309 19.283 19.000 -0.045 0.000 0.804 19 A HN 0.107 nan 8.150 nan 0.000 0.453 20 D N -1.671 118.715 120.400 -0.024 0.000 2.823 20 D HA 0.198 4.841 4.640 0.005 0.000 0.255 20 D C 0.306 176.653 176.300 0.079 0.000 1.257 20 D CA -0.431 53.602 54.000 0.055 0.000 0.803 20 D CB -0.362 40.504 40.800 0.110 0.000 1.384 20 D HN 0.131 nan 8.370 nan 0.000 0.541 21 I N 1.228 121.775 120.570 -0.038 0.000 2.315 21 I HA -0.098 4.075 4.170 0.005 0.000 0.248 21 I C 1.995 178.107 176.117 -0.008 0.000 1.117 21 I CA 1.403 62.659 61.300 -0.074 0.000 1.404 21 I CB 0.307 38.253 38.000 -0.090 0.000 1.071 21 I HN 0.352 nan 8.210 nan 0.000 0.419 22 A N 0.342 123.162 122.820 0.000 0.000 1.902 22 A HA -0.101 4.222 4.320 0.005 0.000 0.217 22 A C 2.335 179.911 177.584 -0.013 0.000 1.181 22 A CA 1.645 53.682 52.037 -0.001 0.000 0.623 22 A CB -1.510 17.491 19.000 0.001 0.000 0.818 22 A HN 0.503 nan 8.150 nan 0.000 0.443 23 G N -1.221 107.570 108.800 -0.015 0.000 2.404 23 G HA2 -0.198 3.765 3.960 0.005 0.000 0.215 23 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 23 G C 1.380 176.208 174.900 -0.121 0.000 1.174 23 G CA 1.250 46.303 45.100 -0.078 0.000 0.780 23 G HN 0.672 nan 8.290 nan 0.000 0.537 24 H N 0.207 119.208 119.070 -0.115 0.000 2.353 24 H HA 0.019 4.577 4.556 0.004 0.000 0.300 24 H C 2.833 178.094 175.328 -0.112 0.000 1.090 24 H CA 1.472 57.443 56.048 -0.129 0.000 1.327 24 H CB -0.360 29.292 29.762 -0.183 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.043 108.769 108.800 0.020 0.000 2.421 25 G HA2 -0.319 3.644 3.960 0.005 0.000 0.216 25 G HA3 -0.319 3.644 3.960 0.005 0.000 0.216 25 G C 1.571 176.428 174.900 -0.072 0.000 1.171 25 G CA 0.791 45.877 45.100 -0.023 0.000 0.775 25 G HN 0.434 nan 8.290 nan 0.000 0.543 26 Q N 0.215 119.967 119.800 -0.079 0.000 2.061 26 Q HA -0.171 4.172 4.340 0.005 0.000 0.204 26 Q C 2.383 178.298 176.000 -0.142 0.000 0.984 26 Q CA 1.818 57.550 55.803 -0.117 0.000 0.846 26 Q CB -0.227 28.455 28.738 -0.093 0.000 0.902 26 Q HN 0.637 nan 8.270 nan 0.000 0.421 27 E N -0.459 119.669 120.200 -0.120 0.000 2.106 27 E HA -0.145 4.208 4.350 0.005 0.000 0.192 27 E C 2.133 178.674 176.600 -0.100 0.000 0.984 27 E CA 1.210 57.542 56.400 -0.113 0.000 0.806 27 E CB 0.107 29.732 29.700 -0.125 0.000 0.750 27 E HN 0.217 nan 8.360 nan 0.000 0.458 28 V N 1.577 121.439 119.914 -0.087 0.000 2.295 28 V HA -0.262 3.861 4.120 0.005 0.000 0.246 28 V C 2.315 178.300 176.094 -0.183 0.000 1.049 28 V CA 1.512 63.769 62.300 -0.072 0.000 1.024 28 V CB -0.402 31.406 31.823 -0.025 0.000 0.648 28 V HN 0.265 nan 8.190 nan 0.000 0.447 29 L N -0.810 120.234 121.223 -0.299 0.000 2.093 29 L HA -0.155 4.188 4.340 0.005 0.000 0.208 29 L C 2.341 178.743 176.870 -0.780 0.000 1.085 29 L CA 1.550 55.994 54.840 -0.661 0.000 0.755 29 L CB -0.468 41.158 42.059 -0.721 0.000 0.904 29 L HN 0.271 nan 8.230 nan 0.000 0.435 30 I N -0.433 119.897 120.570 -0.401 0.000 2.286 30 I HA -0.277 3.897 4.170 0.005 0.000 0.248 30 I C 2.795 178.819 176.117 -0.154 0.000 1.115 30 I CA 0.868 62.037 61.300 -0.219 0.000 1.392 30 I CB -0.227 37.696 38.000 -0.128 0.000 1.065 30 I HN 0.223 nan 8.210 nan 0.000 0.418 31 R N 1.425 121.839 120.500 -0.143 0.000 2.081 31 R HA -0.196 4.148 4.340 0.005 0.000 0.235 31 R C 2.148 178.398 176.300 -0.084 0.000 1.131 31 R CA 1.611 57.652 56.100 -0.099 0.000 0.960 31 R CB -0.817 29.456 30.300 -0.044 0.000 0.856 31 R HN 0.245 nan 8.270 nan 0.000 0.436 32 L N -0.356 120.801 121.223 -0.110 0.000 1.989 32 L HA -0.084 4.259 4.340 0.005 0.000 0.211 32 L C 1.848 178.779 176.870 0.103 0.000 1.071 32 L CA 1.838 56.677 54.840 -0.001 0.000 0.749 32 L CB -0.670 41.315 42.059 -0.125 0.000 0.890 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 F N -0.125 119.811 119.950 -0.023 0.000 2.186 33 F HA -0.106 4.425 4.527 0.007 0.000 0.299 33 F C 2.724 178.476 175.800 -0.081 0.000 1.090 33 F CA 1.417 59.388 58.000 -0.049 0.000 1.307 33 F CB -1.917 37.022 39.000 -0.103 0.000 1.019 33 F HN 0.333 nan 8.300 nan 0.000 0.489 34 T N -2.905 111.695 114.554 0.076 0.000 2.942 34 T HA 0.051 4.404 4.350 0.005 0.000 0.265 34 T C 2.328 176.945 174.700 -0.137 0.000 1.062 34 T CA 1.079 63.161 62.100 -0.031 0.000 1.139 34 T CB -0.965 67.872 68.868 -0.052 0.000 0.883 34 T HN 0.231 nan 8.240 nan 0.000 0.468 35 G N 0.465 109.129 108.800 -0.227 0.000 2.464 35 G HA2 -0.000 3.963 3.960 0.005 0.000 0.217 35 G HA3 -0.000 3.963 3.960 0.005 0.000 0.217 35 G C 0.632 175.014 174.900 -0.864 0.000 1.138 35 G CA 0.116 44.889 45.100 -0.545 0.000 0.793 35 G HN 0.685 nan 8.290 nan 0.000 0.539 36 H N -0.389 118.573 119.070 -0.179 0.000 2.488 36 H HA 0.204 4.763 4.556 0.005 0.000 0.237 36 H C -2.085 173.199 175.328 -0.073 0.000 1.395 36 H CA -1.343 54.575 56.048 -0.217 0.000 1.491 36 H CB 1.805 31.304 29.762 -0.439 0.000 1.567 36 H HN 0.103 nan 8.280 nan 0.000 0.508 37 P HA -0.206 nan 4.420 nan 0.000 0.221 37 P C 1.810 179.133 177.300 0.037 0.000 1.145 37 P CA 1.131 64.245 63.100 0.023 0.000 0.795 37 P CB 0.402 32.099 31.700 -0.006 0.000 0.775 38 E N 0.016 120.249 120.200 0.056 0.000 2.204 38 E HA -0.194 4.159 4.350 0.005 0.000 0.195 38 E C 1.452 178.089 176.600 0.061 0.000 0.990 38 E CA 2.123 58.574 56.400 0.086 0.000 0.821 38 E CB -1.657 28.140 29.700 0.161 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.277 114.266 114.554 -0.019 0.000 2.867 39 T HA -0.115 4.238 4.350 0.005 0.000 0.268 39 T C 2.027 176.891 174.700 0.272 0.000 1.057 39 T CA 0.977 63.111 62.100 0.057 0.000 1.136 39 T CB -0.445 68.504 68.868 0.135 0.000 0.874 39 T HN 0.121 nan 8.240 nan 0.000 0.466 40 L N 1.427 122.681 121.223 0.052 0.000 2.127 40 L HA -0.015 4.328 4.340 0.005 0.000 0.211 40 L C 2.390 179.274 176.870 0.023 0.000 1.089 40 L CA 1.720 56.400 54.840 -0.266 0.000 0.757 40 L CB -0.653 41.154 42.059 -0.420 0.000 0.899 40 L HN 0.155 nan 8.230 nan 0.000 0.434 41 E N -0.353 119.890 120.200 0.072 0.000 2.338 41 E HA -0.143 4.210 4.350 0.005 0.000 0.197 41 E C 1.848 178.512 176.600 0.106 0.000 1.007 41 E CA 0.441 56.891 56.400 0.083 0.000 0.849 41 E CB -0.147 29.604 29.700 0.085 0.000 0.774 41 E HN 0.457 nan 8.360 nan 0.000 0.506 42 K N -0.054 120.434 120.400 0.148 0.000 2.366 42 K HA 0.024 4.347 4.320 0.005 0.000 0.198 42 K C 0.196 176.697 176.600 -0.165 0.000 1.044 42 K CA 0.212 56.514 56.287 0.024 0.000 0.973 42 K CB -0.055 32.473 32.500 0.046 0.000 0.767 42 K HN 0.075 nan 8.250 nan 0.000 0.475 43 F N 1.561 121.519 119.950 0.013 0.000 2.308 43 F HA 0.157 4.688 4.527 0.006 0.000 0.370 43 F C 1.048 176.783 175.800 -0.109 0.000 1.100 43 F CA -0.744 57.219 58.000 -0.063 0.000 1.108 43 F CB 1.128 40.147 39.000 0.032 0.000 1.293 43 F HN -0.152 nan 8.300 nan 0.000 0.478 44 D N 1.724 122.130 120.400 0.010 0.000 2.182 44 D HA -0.194 4.449 4.640 0.005 0.000 0.201 44 D C 1.985 178.269 176.300 -0.027 0.000 0.986 44 D CA 1.350 55.347 54.000 -0.006 0.000 0.847 44 D CB 0.125 40.908 40.800 -0.028 0.000 0.942 44 D HN 0.570 nan 8.370 nan 0.000 0.467 45 K N -0.603 119.706 120.400 -0.151 0.000 2.444 45 K HA 0.013 4.336 4.320 0.005 0.000 0.193 45 K C 0.715 177.156 176.600 -0.265 0.000 1.024 45 K CA 0.454 56.579 56.287 -0.270 0.000 1.077 45 K CB 0.085 32.305 32.500 -0.468 0.000 0.833 45 K HN 0.015 nan 8.250 nan 0.000 0.517 46 F N 1.246 121.239 119.950 0.072 0.000 2.728 46 F HA 0.367 4.899 4.527 0.007 0.000 0.314 46 F C 1.380 177.021 175.800 -0.266 0.000 1.094 46 F CA -0.843 57.060 58.000 -0.161 0.000 1.217 46 F CB 0.442 39.227 39.000 -0.358 0.000 1.056 46 F HN -0.154 nan 8.300 nan 0.000 0.577 47 K N 0.486 120.914 120.400 0.045 0.000 2.211 47 K HA -0.197 4.127 4.320 0.005 0.000 0.204 47 K C 1.979 178.571 176.600 -0.013 0.000 1.047 47 K CA 1.621 57.907 56.287 -0.001 0.000 0.935 47 K CB -0.391 32.135 32.500 0.043 0.000 0.728 47 K HN 0.476 nan 8.250 nan 0.000 0.452 48 H N 0.021 119.100 119.070 0.015 0.000 2.547 48 H HA 0.029 4.588 4.556 0.006 0.000 0.272 48 H C 0.376 175.714 175.328 0.017 0.000 0.989 48 H CA 0.117 56.174 56.048 0.015 0.000 1.214 48 H CB -0.391 29.383 29.762 0.020 0.000 1.389 48 H HN 0.051 nan 8.280 nan 0.000 0.577 49 L N 2.667 123.542 121.223 -0.580 0.000 2.485 49 L HA 0.052 4.395 4.340 0.005 0.000 0.279 49 L C 0.806 177.575 176.870 -0.167 0.000 1.124 49 L CA -0.136 54.476 54.840 -0.380 0.000 0.888 49 L CB 0.664 42.500 42.059 -0.371 0.000 1.217 49 L HN 0.038 nan 8.230 nan 0.000 0.464 50 K N 1.178 121.528 120.400 -0.084 0.000 2.367 50 K HA 0.154 4.477 4.320 0.005 0.000 0.194 50 K C 0.629 177.206 176.600 -0.038 0.000 1.027 50 K CA 0.230 56.489 56.287 -0.046 0.000 1.075 50 K CB 0.588 33.080 32.500 -0.013 0.000 0.845 50 K HN 0.696 nan 8.250 nan 0.000 0.529 51 T N -3.480 111.050 114.554 -0.041 0.000 2.864 51 T HA 0.262 4.615 4.350 0.005 0.000 0.299 51 T C 0.866 175.544 174.700 -0.035 0.000 1.166 51 T CA -0.808 61.273 62.100 -0.031 0.000 1.007 51 T CB 2.480 71.336 68.868 -0.020 0.000 1.219 51 T HN -0.002 nan 8.240 nan 0.000 0.506 52 E N 0.496 120.678 120.200 -0.030 0.000 2.150 52 E HA -0.067 4.286 4.350 0.005 0.000 0.193 52 E C 2.189 178.771 176.600 -0.030 0.000 0.985 52 E CA 1.215 57.597 56.400 -0.030 0.000 0.814 52 E CB -0.454 29.228 29.700 -0.031 0.000 0.752 52 E HN 0.758 nan 8.360 nan 0.000 0.466 53 A N 1.277 124.083 122.820 -0.024 0.000 1.908 53 A HA -0.242 4.081 4.320 0.005 0.000 0.218 53 A C 1.932 179.507 177.584 -0.014 0.000 1.181 53 A CA 1.719 53.745 52.037 -0.018 0.000 0.627 53 A CB -0.520 18.473 19.000 -0.013 0.000 0.818 53 A HN 0.341 nan 8.150 nan 0.000 0.445 54 E N -0.648 119.544 120.200 -0.014 0.000 2.077 54 E HA -0.193 4.160 4.350 0.005 0.000 0.193 54 E C 2.113 178.700 176.600 -0.021 0.000 0.989 54 E CA 1.445 57.842 56.400 -0.006 0.000 0.800 54 E CB -0.304 29.392 29.700 -0.008 0.000 0.746 54 E HN 0.681 nan 8.360 nan 0.000 0.452 55 M N 0.655 120.227 119.600 -0.046 0.000 2.080 55 M HA -0.172 4.311 4.480 0.005 0.000 0.260 55 M C 2.157 178.424 176.300 -0.055 0.000 1.068 55 M CA 1.272 56.535 55.300 -0.063 0.000 1.109 55 M CB -0.153 32.418 32.600 -0.048 0.000 1.342 55 M HN -0.114 nan 8.290 nan 0.000 0.405 56 K N 0.307 120.681 120.400 -0.042 0.000 2.147 56 K HA -0.051 4.272 4.320 0.005 0.000 0.205 56 K C 1.835 178.420 176.600 -0.024 0.000 1.049 56 K CA 1.534 57.797 56.287 -0.040 0.000 0.936 56 K CB -0.415 32.062 32.500 -0.037 0.000 0.722 56 K HN 0.350 nan 8.250 nan 0.000 0.446 57 A N 0.759 123.574 122.820 -0.008 0.000 2.218 57 A HA 0.008 4.331 4.320 0.005 0.000 0.209 57 A C 1.081 178.683 177.584 0.030 0.000 1.168 57 A CA 0.077 52.120 52.037 0.010 0.000 0.804 57 A CB 0.036 19.046 19.000 0.016 0.000 0.834 57 A HN 0.134 nan 8.150 nan 0.000 0.482 58 S N 0.631 116.349 115.700 0.031 0.000 2.422 58 S HA 0.179 4.652 4.470 0.005 0.000 0.283 58 S C 0.815 175.457 174.600 0.070 0.000 1.163 58 S CA -0.492 57.753 58.200 0.075 0.000 1.054 58 S CB 0.191 63.444 63.200 0.087 0.000 0.967 58 S HN 0.402 nan 8.310 nan 0.000 0.499 59 E N 3.717 123.968 120.200 0.085 0.000 2.208 59 E HA -0.108 4.245 4.350 0.005 0.000 0.193 59 E C 1.193 177.865 176.600 0.120 0.000 0.988 59 E CA 0.843 57.290 56.400 0.078 0.000 0.828 59 E CB -0.162 29.577 29.700 0.065 0.000 0.763 59 E HN 0.803 nan 8.360 nan 0.000 0.478 60 D N 0.316 120.825 120.400 0.181 0.000 2.178 60 D HA -0.121 4.522 4.640 0.005 0.000 0.202 60 D C 1.886 178.415 176.300 0.382 0.000 0.974 60 D CA 0.286 54.448 54.000 0.270 0.000 0.841 60 D CB 0.044 41.023 40.800 0.299 0.000 0.953 60 D HN 0.045 nan 8.370 nan 0.000 0.478 61 L N 0.786 122.163 121.223 0.255 0.000 2.056 61 L HA -0.062 4.281 4.340 0.005 0.000 0.207 61 L C 1.919 178.787 176.870 -0.004 0.000 1.078 61 L CA 1.739 56.521 54.840 -0.096 0.000 0.749 61 L CB -0.375 41.447 42.059 -0.395 0.000 0.901 61 L HN -0.105 nan 8.230 nan 0.000 0.433 62 K N -0.484 119.930 120.400 0.023 0.000 2.057 62 K HA -0.236 4.087 4.320 0.005 0.000 0.207 62 K C 2.181 178.820 176.600 0.066 0.000 1.049 62 K CA 1.693 57.992 56.287 0.019 0.000 0.931 62 K CB -0.234 32.275 32.500 0.014 0.000 0.714 62 K HN 0.286 nan 8.250 nan 0.000 0.440 63 K N 0.473 120.944 120.400 0.119 0.000 2.032 63 K HA -0.255 4.068 4.320 0.005 0.000 0.209 63 K C 2.157 178.867 176.600 0.183 0.000 1.048 63 K CA 1.795 58.166 56.287 0.140 0.000 0.927 63 K CB -0.171 32.425 32.500 0.160 0.000 0.712 63 K HN 0.167 nan 8.250 nan 0.000 0.441 64 H N -0.424 118.755 119.070 0.182 0.000 2.387 64 H HA -0.008 4.551 4.556 0.005 0.000 0.299 64 H C 1.821 177.229 175.328 0.133 0.000 1.090 64 H CA 1.974 58.152 56.048 0.217 0.000 1.332 64 H CB -0.471 29.529 29.762 0.398 0.000 1.386 64 H HN 0.400 nan 8.280 nan 0.000 0.516 65 G N -1.195 107.632 108.800 0.046 0.000 2.440 65 G HA2 -0.280 3.683 3.960 0.005 0.000 0.218 65 G HA3 -0.280 3.683 3.960 0.005 0.000 0.218 65 G C 1.771 176.652 174.900 -0.033 0.000 1.154 65 G CA 1.319 46.397 45.100 -0.035 0.000 0.767 65 G HN 0.449 nan 8.290 nan 0.000 0.552 66 T N 0.740 115.293 114.554 -0.002 0.000 2.746 66 T HA -0.108 4.246 4.350 0.005 0.000 0.267 66 T C 2.552 177.254 174.700 0.003 0.000 1.039 66 T CA 1.210 63.315 62.100 0.009 0.000 1.142 66 T CB -0.271 68.614 68.868 0.027 0.000 0.866 66 T HN 0.064 nan 8.240 nan 0.000 0.444 67 V N 1.192 121.092 119.914 -0.022 0.000 2.287 67 V HA -0.160 3.963 4.120 0.005 0.000 0.248 67 V C 2.645 178.707 176.094 -0.054 0.000 1.053 67 V CA 1.394 63.676 62.300 -0.029 0.000 1.027 67 V CB -0.687 31.120 31.823 -0.027 0.000 0.646 67 V HN 0.312 nan 8.190 nan 0.000 0.447 68 V N -0.300 119.528 119.914 -0.144 0.000 2.261 68 V HA -0.243 3.880 4.120 0.005 0.000 0.246 68 V C 2.248 178.354 176.094 0.021 0.000 1.047 68 V CA 2.038 64.298 62.300 -0.066 0.000 1.015 68 V CB -0.496 31.281 31.823 -0.078 0.000 0.642 68 V HN 0.439 nan 8.190 nan 0.000 0.446 69 L N -0.530 120.725 121.223 0.052 0.000 2.217 69 L HA -0.113 4.230 4.340 0.005 0.000 0.211 69 L C 2.555 179.567 176.870 0.236 0.000 1.107 69 L CA 1.431 56.376 54.840 0.175 0.000 0.783 69 L CB -0.906 41.232 42.059 0.130 0.000 0.919 69 L HN 0.378 nan 8.230 nan 0.000 0.442 70 T N 0.143 114.774 114.554 0.128 0.000 2.777 70 T HA -0.138 4.215 4.350 0.005 0.000 0.266 70 T C 2.061 176.804 174.700 0.072 0.000 1.040 70 T CA 1.347 63.519 62.100 0.119 0.000 1.141 70 T CB -0.102 68.811 68.868 0.074 0.000 0.868 70 T HN 0.442 nan 8.240 nan 0.000 0.444 71 A N 1.302 124.147 122.820 0.042 0.000 1.877 71 A HA 0.001 4.324 4.320 0.005 0.000 0.216 71 A C 2.232 179.778 177.584 -0.063 0.000 1.186 71 A CA 1.254 53.299 52.037 0.013 0.000 0.620 71 A CB -0.834 18.190 19.000 0.041 0.000 0.822 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.243 121.401 121.223 -0.109 0.000 2.046 72 L HA -0.024 4.320 4.340 0.005 0.000 0.208 72 L C 2.384 178.967 176.870 -0.478 0.000 1.077 72 L CA 2.316 56.960 54.840 -0.327 0.000 0.747 72 L CB -1.118 40.739 42.059 -0.336 0.000 0.896 72 L HN 0.307 nan 8.230 nan 0.000 0.432 73 G N -1.063 107.521 108.800 -0.360 0.000 2.440 73 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 73 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 73 G C 1.527 176.215 174.900 -0.354 0.000 1.154 73 G CA 0.613 45.362 45.100 -0.585 0.000 0.767 73 G HN 0.597 nan 8.290 nan 0.000 0.552 74 G N 0.922 109.629 108.800 -0.155 0.000 2.418 74 G HA2 -0.159 3.804 3.960 0.005 0.000 0.217 74 G HA3 -0.159 3.804 3.960 0.005 0.000 0.217 74 G C 1.776 176.602 174.900 -0.123 0.000 1.158 74 G CA 0.813 45.853 45.100 -0.100 0.000 0.771 74 G HN 0.449 nan 8.290 nan 0.000 0.545 75 I N 0.343 120.825 120.570 -0.147 0.000 2.179 75 I HA -0.130 4.043 4.170 0.005 0.000 0.242 75 I C 2.709 178.757 176.117 -0.116 0.000 1.088 75 I CA 0.723 61.965 61.300 -0.097 0.000 1.357 75 I CB -0.202 37.728 38.000 -0.116 0.000 1.051 75 I HN 0.120 nan 8.210 nan 0.000 0.409 76 L N 0.394 121.455 121.223 -0.269 0.000 2.083 76 L HA -0.224 4.119 4.340 0.005 0.000 0.209 76 L C 2.346 179.059 176.870 -0.262 0.000 1.083 76 L CA 1.460 56.159 54.840 -0.234 0.000 0.752 76 L CB -0.600 41.185 42.059 -0.457 0.000 0.899 76 L HN 0.191 nan 8.230 nan 0.000 0.433 77 K N -0.208 120.033 120.400 -0.264 0.000 2.442 77 K HA -0.100 4.223 4.320 0.005 0.000 0.198 77 K C 1.670 178.131 176.600 -0.231 0.000 1.042 77 K CA 0.534 56.693 56.287 -0.213 0.000 0.958 77 K CB 0.077 32.491 32.500 -0.143 0.000 0.766 77 K HN 0.130 nan 8.250 nan 0.000 0.474 78 K N 0.881 121.148 120.400 -0.221 0.000 2.459 78 K HA 0.018 4.341 4.320 0.005 0.000 0.193 78 K C -0.048 176.321 176.600 -0.385 0.000 1.030 78 K CA 0.301 56.470 56.287 -0.197 0.000 1.026 78 K CB 0.193 32.657 32.500 -0.058 0.000 0.809 78 K HN 0.093 nan 8.250 nan 0.000 0.504 79 K N 0.074 119.988 120.400 -0.810 0.000 3.156 79 K HA -0.258 4.066 4.320 0.005 0.000 0.266 79 K C 0.684 176.619 176.600 -1.107 0.000 0.966 79 K CA 0.336 55.507 56.287 -1.859 0.000 0.719 79 K CB -1.924 29.638 32.500 -1.562 0.000 1.333 79 K HN 0.516 nan 8.250 nan 0.000 0.468 80 G N -0.023 108.422 108.800 -0.592 0.000 2.258 80 G HA2 -0.291 3.672 3.960 0.005 0.000 0.233 80 G HA3 -0.291 3.672 3.960 0.005 0.000 0.233 80 G C -0.028 174.355 174.900 -0.861 0.000 1.006 80 G CA 0.224 45.007 45.100 -0.528 0.000 0.620 80 G HN 0.578 nan 8.290 nan 0.000 0.511 81 H N 1.607 120.433 119.070 -0.407 0.000 2.640 81 H HA 0.253 4.812 4.556 0.005 0.000 0.220 81 H C 1.172 176.405 175.328 -0.157 0.000 1.852 81 H CA 0.799 56.690 56.048 -0.263 0.000 1.275 81 H CB -0.771 28.882 29.762 -0.182 0.000 1.675 81 H HN 0.860 nan 8.280 nan 0.000 0.523 82 H N -0.755 118.324 119.070 0.014 0.000 2.662 82 H HA 0.098 4.657 4.556 0.005 0.000 0.268 82 H C 1.280 176.621 175.328 0.021 0.000 1.152 82 H CA -0.114 55.941 56.048 0.011 0.000 1.072 82 H CB 0.675 30.442 29.762 0.010 0.000 1.660 82 H HN 0.248 nan 8.280 nan 0.000 0.584 83 E N 2.705 123.033 120.200 0.213 0.000 2.070 83 E HA -0.199 4.154 4.350 0.005 0.000 0.197 83 E C 2.339 179.000 176.600 0.101 0.000 1.004 83 E CA 2.163 58.657 56.400 0.155 0.000 0.805 83 E CB -0.261 29.492 29.700 0.088 0.000 0.744 83 E HN 0.518 nan 8.360 nan 0.000 0.451 84 A N -0.021 122.848 122.820 0.080 0.000 1.972 84 A HA -0.162 4.161 4.320 0.005 0.000 0.219 84 A C 2.011 179.627 177.584 0.054 0.000 1.169 84 A CA 1.794 53.864 52.037 0.055 0.000 0.635 84 A CB -0.523 18.501 19.000 0.041 0.000 0.810 84 A HN 0.309 nan 8.150 nan 0.000 0.446 85 E N -0.674 119.567 120.200 0.067 0.000 2.122 85 E HA 0.034 4.387 4.350 0.005 0.000 0.190 85 E C 1.900 178.526 176.600 0.043 0.000 0.977 85 E CA 0.774 57.206 56.400 0.054 0.000 0.820 85 E CB -0.182 29.550 29.700 0.054 0.000 0.770 85 E HN 0.597 nan 8.360 nan 0.000 0.462 86 L N 0.505 121.746 121.223 0.031 0.000 2.162 86 L HA 0.003 4.346 4.340 0.005 0.000 0.205 86 L C 2.220 179.083 176.870 -0.012 0.000 1.086 86 L CA 1.036 55.859 54.840 -0.029 0.000 0.778 86 L CB -0.038 41.930 42.059 -0.153 0.000 0.928 86 L HN -0.015 nan 8.230 nan 0.000 0.446 87 K N 0.297 120.708 120.400 0.019 0.000 2.020 87 K HA -0.177 4.146 4.320 0.005 0.000 0.212 87 K C -0.624 175.994 176.600 0.030 0.000 1.050 87 K CA 2.063 58.363 56.287 0.022 0.000 0.929 87 K CB -1.071 31.447 32.500 0.031 0.000 0.714 87 K HN 0.294 nan 8.250 nan 0.000 0.443 88 P HA -0.167 nan 4.420 nan 0.000 0.216 88 P C 1.529 178.879 177.300 0.083 0.000 1.150 88 P CA 1.330 64.460 63.100 0.050 0.000 0.837 88 P CB -0.047 31.684 31.700 0.052 0.000 0.786 89 L N -0.718 120.559 121.223 0.090 0.000 2.072 89 L HA -0.082 4.262 4.340 0.005 0.000 0.205 89 L C 2.762 179.720 176.870 0.147 0.000 1.079 89 L CA 1.389 56.316 54.840 0.144 0.000 0.752 89 L CB -1.102 41.000 42.059 0.071 0.000 0.906 89 L HN -0.065 nan 8.230 nan 0.000 0.436 90 A N -0.382 122.470 122.820 0.053 0.000 1.908 90 A HA -0.256 4.067 4.320 0.005 0.000 0.218 90 A C 2.197 179.888 177.584 0.179 0.000 1.181 90 A CA 1.609 53.711 52.037 0.108 0.000 0.627 90 A CB -0.451 18.566 19.000 0.029 0.000 0.818 90 A HN 0.487 nan 8.150 nan 0.000 0.445 91 Q N -0.106 119.742 119.800 0.079 0.000 2.123 91 Q HA -0.126 4.217 4.340 0.005 0.000 0.199 91 Q C 2.495 178.454 176.000 -0.069 0.000 0.966 91 Q CA 1.733 57.533 55.803 -0.006 0.000 0.845 91 Q CB -0.284 28.446 28.738 -0.013 0.000 0.907 91 Q HN 0.859 nan 8.270 nan 0.000 0.439 92 S N 0.029 115.728 115.700 -0.002 0.000 2.383 92 S HA -0.177 4.296 4.470 0.005 0.000 0.227 92 S C 1.554 176.003 174.600 -0.252 0.000 1.026 92 S CA 1.195 59.311 58.200 -0.141 0.000 0.981 92 S CB -0.391 62.783 63.200 -0.044 0.000 0.818 92 S HN 0.400 nan 8.310 nan 0.000 0.472 93 H N 1.672 120.719 119.070 -0.037 0.000 2.428 93 H HA 0.403 4.963 4.556 0.005 0.000 0.296 93 H C 2.417 177.589 175.328 -0.260 0.000 1.062 93 H CA 1.127 57.207 56.048 0.054 0.000 1.350 93 H CB -0.500 29.403 29.762 0.235 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.057 122.498 122.820 -0.441 0.000 1.855 94 A HA -0.128 4.195 4.320 0.005 0.000 0.213 94 A C 2.469 179.378 177.584 -1.123 0.000 1.195 94 A CA 1.904 53.099 52.037 -1.402 0.000 0.610 94 A CB -0.852 17.372 19.000 -1.294 0.000 0.837 94 A HN 0.543 nan 8.150 nan 0.000 0.444 95 T N -2.723 111.473 114.554 -0.597 0.000 2.894 95 T HA 0.038 4.391 4.350 0.005 0.000 0.258 95 T C 1.882 176.378 174.700 -0.339 0.000 1.043 95 T CA 1.489 63.347 62.100 -0.403 0.000 1.141 95 T CB -0.048 68.663 68.868 -0.262 0.000 0.873 95 T HN 0.417 nan 8.240 nan 0.000 0.449 96 K N -0.398 119.754 120.400 -0.413 0.000 2.172 96 K HA 0.043 4.366 4.320 0.005 0.000 0.203 96 K C 2.320 178.705 176.600 -0.359 0.000 1.040 96 K CA 0.374 56.408 56.287 -0.421 0.000 0.974 96 K CB 0.104 32.246 32.500 -0.595 0.000 0.857 96 K HN 0.346 nan 8.250 nan 0.000 0.464 97 H N 1.348 120.270 119.070 -0.247 0.000 2.525 97 H HA 0.128 4.687 4.556 0.006 0.000 0.275 97 H C -0.076 175.157 175.328 -0.158 0.000 0.984 97 H CA 0.596 56.500 56.048 -0.241 0.000 1.264 97 H CB 0.407 29.947 29.762 -0.370 0.000 1.432 97 H HN 0.101 nan 8.280 nan 0.000 0.549 98 K N 0.523 120.848 120.400 -0.125 0.000 3.239 98 K HA -0.131 4.192 4.320 0.005 0.000 0.270 98 K C -0.648 176.076 176.600 0.206 0.000 1.049 98 K CA 0.250 56.531 56.287 -0.009 0.000 0.769 98 K CB -2.113 30.440 32.500 0.088 0.000 1.305 98 K HN 0.242 nan 8.250 nan 0.000 0.469 99 I N 1.664 122.349 120.570 0.192 0.000 2.291 99 I HA 0.202 4.375 4.170 0.005 0.000 0.290 99 I C -1.813 174.519 176.117 0.359 0.000 1.050 99 I CA -2.793 58.671 61.300 0.273 0.000 1.245 99 I CB 0.492 38.729 38.000 0.395 0.000 1.405 99 I HN -0.099 nan 8.210 nan 0.000 0.478 100 P HA 0.093 nan 4.420 nan 0.000 0.268 100 P C 1.231 178.550 177.300 0.032 0.000 1.208 100 P CA -0.198 62.844 63.100 -0.098 0.000 0.777 100 P CB 1.207 32.601 31.700 -0.510 0.000 0.875 101 I N 2.253 122.903 120.570 0.134 0.000 2.335 101 I HA -0.263 3.910 4.170 0.005 0.000 0.251 101 I C 2.057 178.101 176.117 -0.121 0.000 1.129 101 I CA 1.805 63.101 61.300 -0.007 0.000 1.402 101 I CB -0.419 37.541 38.000 -0.068 0.000 1.069 101 I HN 0.232 nan 8.210 nan 0.000 0.424 102 K N 0.116 120.394 120.400 -0.204 0.000 2.113 102 K HA -0.242 4.082 4.320 0.005 0.000 0.208 102 K C 1.903 178.163 176.600 -0.567 0.000 1.047 102 K CA 1.929 57.983 56.287 -0.388 0.000 0.928 102 K CB -0.551 31.729 32.500 -0.367 0.000 0.716 102 K HN 0.382 nan 8.250 nan 0.000 0.446 103 Y N 0.357 120.410 120.300 -0.412 0.000 2.373 103 Y HA -0.018 4.536 4.550 0.006 0.000 0.293 103 Y C 1.923 177.797 175.900 -0.043 0.000 1.129 103 Y CA 0.539 58.511 58.100 -0.214 0.000 1.226 103 Y CB -0.540 37.994 38.460 0.123 0.000 1.000 103 Y HN 0.005 nan 8.280 nan 0.000 0.549 104 L N -0.302 120.986 121.223 0.109 0.000 2.156 104 L HA -0.147 4.196 4.340 0.005 0.000 0.208 104 L C 2.438 179.355 176.870 0.078 0.000 1.095 104 L CA 1.265 56.169 54.840 0.107 0.000 0.770 104 L CB -0.413 41.647 42.059 0.001 0.000 0.914 104 L HN 0.180 nan 8.230 nan 0.000 0.439 105 E N 0.533 120.713 120.200 -0.033 0.000 2.051 105 E HA -0.229 4.124 4.350 0.005 0.000 0.192 105 E C 2.225 178.902 176.600 0.128 0.000 0.991 105 E CA 1.414 57.813 56.400 -0.001 0.000 0.799 105 E CB -0.009 29.632 29.700 -0.098 0.000 0.748 105 E HN 0.295 nan 8.360 nan 0.000 0.449 106 F N 1.072 121.034 119.950 0.021 0.000 2.095 106 F HA -0.166 4.364 4.527 0.005 0.000 0.298 106 F C 2.434 178.257 175.800 0.038 0.000 1.104 106 F CA 0.812 58.766 58.000 -0.076 0.000 1.232 106 F CB -0.827 37.953 39.000 -0.367 0.000 0.987 106 F HN 0.134 nan 8.300 nan 0.000 0.475 107 I N -1.001 119.732 120.570 0.271 0.000 2.439 107 I HA -0.243 3.930 4.170 0.005 0.000 0.251 107 I C 2.236 178.461 176.117 0.179 0.000 1.139 107 I CA 0.807 62.231 61.300 0.206 0.000 1.438 107 I CB -0.194 37.931 38.000 0.208 0.000 1.085 107 I HN 0.006 nan 8.210 nan 0.000 0.427 108 S N 0.751 116.564 115.700 0.187 0.000 2.356 108 S HA -0.205 4.268 4.470 0.005 0.000 0.223 108 S C 1.521 176.225 174.600 0.173 0.000 1.032 108 S CA 1.626 59.928 58.200 0.169 0.000 1.005 108 S CB -0.357 62.943 63.200 0.167 0.000 0.867 108 S HN 0.499 nan 8.310 nan 0.000 0.449 109 D N 1.749 122.265 120.400 0.193 0.000 2.144 109 D HA -0.021 4.622 4.640 0.005 0.000 0.199 109 D C 2.109 178.534 176.300 0.208 0.000 0.984 109 D CA 1.220 55.342 54.000 0.203 0.000 0.834 109 D CB -0.498 40.434 40.800 0.220 0.000 0.955 109 D HN 0.387 nan 8.370 nan 0.000 0.465 110 A N 0.582 123.514 122.820 0.187 0.000 1.933 110 A HA -0.140 4.184 4.320 0.005 0.000 0.218 110 A C 2.365 180.050 177.584 0.167 0.000 1.175 110 A CA 0.862 52.996 52.037 0.162 0.000 0.628 110 A CB -0.690 18.375 19.000 0.108 0.000 0.814 110 A HN 0.203 nan 8.150 nan 0.000 0.444 111 I N -0.027 120.629 120.570 0.143 0.000 2.179 111 I HA -0.245 3.929 4.170 0.005 0.000 0.242 111 I C 2.165 178.351 176.117 0.115 0.000 1.088 111 I CA 0.924 62.293 61.300 0.115 0.000 1.357 111 I CB -0.268 37.800 38.000 0.114 0.000 1.051 111 I HN 0.250 nan 8.210 nan 0.000 0.409 112 I N 0.290 120.972 120.570 0.185 0.000 2.226 112 I HA -0.320 3.853 4.170 0.005 0.000 0.245 112 I C 2.609 178.904 176.117 0.296 0.000 1.100 112 I CA 1.895 63.355 61.300 0.268 0.000 1.374 112 I CB -1.613 36.581 38.000 0.324 0.000 1.057 112 I HN 0.357 nan 8.210 nan 0.000 0.413 113 H N 0.969 120.158 119.070 0.199 0.000 2.321 113 H HA -0.109 4.453 4.556 0.010 0.000 0.300 113 H C 2.186 177.590 175.328 0.127 0.000 1.087 113 H CA 2.016 58.175 56.048 0.184 0.000 1.319 113 H CB -0.062 29.768 29.762 0.114 0.000 1.379 113 H HN 0.022 nan 8.280 nan 0.000 0.501 114 V N 0.620 120.585 119.914 0.085 0.000 2.407 114 V HA -0.231 3.892 4.120 0.005 0.000 0.248 114 V C 2.647 178.692 176.094 -0.081 0.000 1.055 114 V CA 1.695 63.981 62.300 -0.022 0.000 1.049 114 V CB -0.588 31.251 31.823 0.026 0.000 0.662 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -1.014 120.145 121.223 -0.107 0.000 2.017 115 L HA -0.191 4.152 4.340 0.005 0.000 0.208 115 L C 2.678 179.458 176.870 -0.150 0.000 1.073 115 L CA 1.579 56.263 54.840 -0.261 0.000 0.745 115 L CB -0.826 40.666 42.059 -0.944 0.000 0.894 115 L HN 0.401 nan 8.230 nan 0.000 0.432 116 H N -1.439 117.645 119.070 0.024 0.000 2.389 116 H HA -0.129 4.427 4.556 0.000 0.000 0.299 116 H C 2.597 177.877 175.328 -0.079 0.000 1.081 116 H CA 1.664 57.764 56.048 0.086 0.000 1.345 116 H CB -0.023 29.793 29.762 0.090 0.000 1.393 116 H HN 0.248 nan 8.280 nan 0.000 0.520 117 S N 0.304 115.935 115.700 -0.115 0.000 2.383 117 S HA -0.087 4.386 4.470 0.005 0.000 0.227 117 S C 1.886 176.373 174.600 -0.189 0.000 1.026 117 S CA 1.073 59.160 58.200 -0.189 0.000 0.981 117 S CB 0.132 63.163 63.200 -0.282 0.000 0.818 117 S HN 0.369 nan 8.310 nan 0.000 0.472 118 K N -0.549 119.683 120.400 -0.280 0.000 2.361 118 K HA 0.098 4.422 4.320 0.005 0.000 0.196 118 K C 0.047 176.207 176.600 -0.733 0.000 1.039 118 K CA 0.514 56.477 56.287 -0.539 0.000 1.001 118 K CB 0.137 32.193 32.500 -0.740 0.000 0.795 118 K HN 0.476 nan 8.250 nan 0.000 0.495 119 H N 0.476 119.517 119.070 -0.048 0.000 2.716 119 H HA 0.184 4.741 4.556 0.002 0.000 0.230 119 H C -2.655 172.709 175.328 0.060 0.000 1.401 119 H CA -1.945 54.099 56.048 -0.007 0.000 1.168 119 H CB 0.413 30.156 29.762 -0.032 0.000 1.935 119 H HN 0.049 nan 8.280 nan 0.000 0.538 120 P HA 0.070 nan 4.420 nan 0.000 0.271 120 P C 1.197 178.575 177.300 0.129 0.000 1.226 120 P CA 1.039 64.217 63.100 0.131 0.000 0.765 120 P CB 1.158 32.889 31.700 0.051 0.000 0.835 121 G N 3.076 111.973 108.800 0.161 0.000 2.179 121 G HA2 -0.259 3.704 3.960 0.005 0.000 0.260 121 G HA3 -0.259 3.704 3.960 0.005 0.000 0.260 121 G C 0.481 175.457 174.900 0.127 0.000 0.977 121 G CA 0.494 45.665 45.100 0.118 0.000 0.641 121 G HN 0.574 nan 8.290 nan 0.000 0.533 122 D N -1.213 119.291 120.400 0.173 0.000 2.535 122 D HA 0.367 5.010 4.640 0.005 0.000 0.229 122 D C -0.270 176.155 176.300 0.209 0.000 1.238 122 D CA -0.511 53.581 54.000 0.153 0.000 0.824 122 D CB -0.019 40.863 40.800 0.136 0.000 1.045 122 D HN 0.135 nan 8.370 nan 0.000 0.500 123 F N 0.853 120.818 119.950 0.025 0.000 2.564 123 F HA 0.615 5.141 4.527 -0.003 0.000 0.361 123 F C 0.393 176.200 175.800 0.012 0.000 1.161 123 F CA -1.158 56.803 58.000 -0.065 0.000 1.198 123 F CB 0.392 39.235 39.000 -0.261 0.000 1.424 123 F HN -0.100 nan 8.300 nan 0.000 0.517 124 G N 1.884 110.662 108.800 -0.036 0.000 2.651 124 G HA2 0.392 4.355 3.960 0.005 0.000 0.260 124 G HA3 0.392 4.355 3.960 0.005 0.000 0.260 124 G C 0.846 175.623 174.900 -0.206 0.000 1.216 124 G CA -0.081 44.971 45.100 -0.080 0.000 0.913 124 G HN 0.810 nan 8.290 nan 0.000 0.535 125 A N 0.158 122.905 122.820 -0.122 0.000 1.902 125 A HA -0.104 4.220 4.320 0.005 0.000 0.217 125 A C 2.070 179.570 177.584 -0.140 0.000 1.181 125 A CA 2.328 54.287 52.037 -0.130 0.000 0.623 125 A CB -0.518 18.440 19.000 -0.071 0.000 0.818 125 A HN 0.707 nan 8.150 nan 0.000 0.443 126 D N 0.521 120.860 120.400 -0.101 0.000 2.117 126 D HA -0.035 4.609 4.640 0.005 0.000 0.197 126 D C 1.842 178.085 176.300 -0.095 0.000 0.987 126 D CA 1.581 55.533 54.000 -0.080 0.000 0.829 126 D CB -0.889 39.883 40.800 -0.045 0.000 0.961 126 D HN 0.384 nan 8.370 nan 0.000 0.460 127 A N 0.449 123.200 122.820 -0.114 0.000 1.902 127 A HA -0.246 4.077 4.320 0.005 0.000 0.217 127 A C 2.305 179.784 177.584 -0.174 0.000 1.181 127 A CA 1.962 53.961 52.037 -0.063 0.000 0.623 127 A CB -0.962 18.071 19.000 0.055 0.000 0.818 127 A HN 0.367 nan 8.150 nan 0.000 0.443 128 Q N -0.583 118.875 119.800 -0.570 0.000 2.084 128 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 128 Q C 2.054 177.967 176.000 -0.144 0.000 0.978 128 Q CA 1.656 57.139 55.803 -0.532 0.000 0.844 128 Q CB -0.547 27.839 28.738 -0.586 0.000 0.898 128 Q HN 0.575 nan 8.270 nan 0.000 0.426 129 G N 0.392 109.115 108.800 -0.129 0.000 2.446 129 G HA2 -0.294 3.670 3.960 0.005 0.000 0.217 129 G HA3 -0.294 3.670 3.960 0.005 0.000 0.217 129 G C 1.447 176.305 174.900 -0.071 0.000 1.168 129 G CA 1.036 46.089 45.100 -0.077 0.000 0.771 129 G HN 0.512 nan 8.290 nan 0.000 0.551 130 A N 0.118 122.894 122.820 -0.074 0.000 1.873 130 A HA 0.037 4.360 4.320 0.005 0.000 0.215 130 A C 2.344 179.879 177.584 -0.081 0.000 1.186 130 A CA 2.298 54.272 52.037 -0.104 0.000 0.616 130 A CB -0.396 18.554 19.000 -0.083 0.000 0.823 130 A HN 0.388 nan 8.150 nan 0.000 0.442 131 M N 0.080 119.698 119.600 0.030 0.000 2.159 131 M HA -0.091 4.392 4.480 0.005 0.000 0.263 131 M C 1.955 178.292 176.300 0.062 0.000 1.063 131 M CA 2.380 57.735 55.300 0.092 0.000 1.110 131 M CB -1.045 31.711 32.600 0.260 0.000 1.374 131 M HN 0.364 nan 8.290 nan 0.000 0.411 132 T N 0.483 115.070 114.554 0.056 0.000 2.708 132 T HA -0.156 4.197 4.350 0.005 0.000 0.266 132 T C 1.822 176.524 174.700 0.004 0.000 1.037 132 T CA 1.687 63.816 62.100 0.048 0.000 1.146 132 T CB -0.186 68.706 68.868 0.040 0.000 0.865 132 T HN 0.442 nan 8.240 nan 0.000 0.435 133 K N 0.929 121.297 120.400 -0.054 0.000 2.063 133 K HA -0.013 4.310 4.320 0.005 0.000 0.208 133 K C 2.639 179.175 176.600 -0.107 0.000 1.048 133 K CA 1.224 57.452 56.287 -0.098 0.000 0.928 133 K CB -0.270 32.124 32.500 -0.177 0.000 0.713 133 K HN 0.291 nan 8.250 nan 0.000 0.442 134 A N 1.253 123.987 122.820 -0.143 0.000 1.898 134 A HA -0.109 4.214 4.320 0.005 0.000 0.216 134 A C 2.089 179.713 177.584 0.067 0.000 1.181 134 A CA 1.172 53.153 52.037 -0.092 0.000 0.620 134 A CB -0.527 18.417 19.000 -0.094 0.000 0.819 134 A HN 0.153 nan 8.150 nan 0.000 0.442 135 L N -0.842 120.418 121.223 0.062 0.000 2.141 135 L HA -0.161 4.182 4.340 0.005 0.000 0.209 135 L C 2.523 179.499 176.870 0.177 0.000 1.094 135 L CA 1.347 56.265 54.840 0.130 0.000 0.763 135 L CB -0.509 41.615 42.059 0.108 0.000 0.908 135 L HN 0.457 nan 8.230 nan 0.000 0.437 136 E N 0.027 120.285 120.200 0.097 0.000 2.072 136 E HA -0.248 4.105 4.350 0.005 0.000 0.191 136 E C 2.089 178.731 176.600 0.071 0.000 0.985 136 E CA 1.007 57.447 56.400 0.067 0.000 0.801 136 E CB -0.108 29.610 29.700 0.030 0.000 0.750 136 E HN 0.242 nan 8.360 nan 0.000 0.452 137 L N 0.638 121.919 121.223 0.097 0.000 2.017 137 L HA -0.160 4.184 4.340 0.005 0.000 0.208 137 L C 2.100 179.077 176.870 0.179 0.000 1.073 137 L CA 1.554 56.476 54.840 0.136 0.000 0.745 137 L CB -0.596 41.572 42.059 0.182 0.000 0.894 137 L HN 0.096 nan 8.230 nan 0.000 0.432 138 F N 0.596 120.567 119.950 0.036 0.000 2.065 138 F HA -0.285 4.245 4.527 0.006 0.000 0.298 138 F C 2.767 178.505 175.800 -0.103 0.000 1.112 138 F CA 2.323 60.275 58.000 -0.080 0.000 1.212 138 F CB -0.460 38.487 39.000 -0.088 0.000 0.975 138 F HN 0.089 nan 8.300 nan 0.000 0.476 139 R N 0.469 120.879 120.500 -0.150 0.000 2.081 139 R HA -0.207 4.136 4.340 0.005 0.000 0.235 139 R C 2.411 178.554 176.300 -0.262 0.000 1.131 139 R CA 1.767 57.694 56.100 -0.289 0.000 0.960 139 R CB -0.718 29.538 30.300 -0.075 0.000 0.856 139 R HN 0.479 nan 8.270 nan 0.000 0.436 140 N N -0.072 118.550 118.700 -0.130 0.000 2.188 140 N HA -0.149 4.594 4.740 0.005 0.000 0.184 140 N C 0.689 176.134 175.510 -0.108 0.000 1.018 140 N CA 1.432 54.424 53.050 -0.096 0.000 0.858 140 N CB 0.002 38.470 38.487 -0.032 0.000 0.989 140 N HN 0.223 nan 8.380 nan 0.000 0.426 141 D N 0.888 121.229 120.400 -0.098 0.000 2.144 141 D HA -0.034 4.609 4.640 0.005 0.000 0.200 141 D C 2.024 178.218 176.300 -0.177 0.000 0.978 141 D CA 0.443 54.400 54.000 -0.071 0.000 0.833 141 D CB -0.112 40.726 40.800 0.062 0.000 0.961 141 D HN 0.381 nan 8.370 nan 0.000 0.470 142 I N 1.048 121.404 120.570 -0.357 0.000 2.226 142 I HA -0.249 3.925 4.170 0.005 0.000 0.245 142 I C 2.425 178.283 176.117 -0.432 0.000 1.100 142 I CA 0.940 61.964 61.300 -0.460 0.000 1.374 142 I CB -0.219 37.341 38.000 -0.733 0.000 1.057 142 I HN -0.072 nan 8.210 nan 0.000 0.413 143 A N 0.833 123.430 122.820 -0.371 0.000 1.940 143 A HA -0.209 4.114 4.320 0.005 0.000 0.219 143 A C 2.537 180.088 177.584 -0.055 0.000 1.176 143 A CA 1.965 53.866 52.037 -0.227 0.000 0.631 143 A CB -0.781 18.126 19.000 -0.155 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.446 144 A N -0.323 122.464 122.820 -0.054 0.000 1.902 144 A HA -0.132 4.191 4.320 0.005 0.000 0.217 144 A C 2.077 179.685 177.584 0.040 0.000 1.181 144 A CA 1.742 53.779 52.037 -0.000 0.000 0.623 144 A CB -0.309 18.687 19.000 -0.006 0.000 0.818 144 A HN 0.372 nan 8.150 nan 0.000 0.443 145 K N -0.917 119.506 120.400 0.039 0.000 2.097 145 K HA -0.105 4.219 4.320 0.005 0.000 0.205 145 K C 1.799 178.528 176.600 0.215 0.000 1.050 145 K CA 1.185 57.530 56.287 0.096 0.000 0.938 145 K CB -0.713 31.833 32.500 0.076 0.000 0.718 145 K HN 0.574 nan 8.250 nan 0.000 0.442 146 Y N 1.840 122.151 120.300 0.018 0.000 2.165 146 Y HA -0.176 4.378 4.550 0.006 0.000 0.286 146 Y C 2.511 178.457 175.900 0.077 0.000 1.155 146 Y CA 0.973 59.126 58.100 0.089 0.000 1.164 146 Y CB -0.575 37.964 38.460 0.132 0.000 0.978 146 Y HN 0.106 nan 8.280 nan 0.000 0.513 147 K N 0.549 121.068 120.400 0.198 0.000 2.057 147 K HA -0.246 4.077 4.320 0.005 0.000 0.207 147 K C 2.126 178.770 176.600 0.075 0.000 1.049 147 K CA 1.691 58.040 56.287 0.104 0.000 0.931 147 K CB -0.192 32.345 32.500 0.062 0.000 0.714 147 K HN 0.365 nan 8.250 nan 0.000 0.440 148 E N 0.567 120.811 120.200 0.073 0.000 2.070 148 E HA -0.211 4.143 4.350 0.005 0.000 0.197 148 E C 1.788 178.414 176.600 0.043 0.000 1.004 148 E CA 1.514 57.943 56.400 0.049 0.000 0.805 148 E CB -0.069 29.658 29.700 0.045 0.000 0.744 148 E HN 0.371 nan 8.360 nan 0.000 0.451 149 L N -0.655 120.602 121.223 0.057 0.000 2.552 149 L HA 0.125 4.468 4.340 0.005 0.000 0.227 149 L C 1.510 178.410 176.870 0.050 0.000 1.146 149 L CA 0.382 55.243 54.840 0.036 0.000 0.858 149 L CB -0.093 41.970 42.059 0.006 0.000 0.969 149 L HN 0.437 nan 8.230 nan 0.000 0.451 150 G N 0.490 109.326 108.800 0.060 0.000 2.179 150 G HA2 -0.351 3.612 3.960 0.005 0.000 0.257 150 G HA3 -0.351 3.612 3.960 0.005 0.000 0.257 150 G C 0.064 174.992 174.900 0.046 0.000 1.010 150 G CA -0.033 45.090 45.100 0.039 0.000 0.736 150 G HN 0.250 nan 8.290 nan 0.000 0.513 151 F N 0.628 120.513 119.950 -0.108 0.000 2.410 151 F HA 0.618 5.148 4.527 0.005 0.000 0.348 151 F C 1.023 176.737 175.800 -0.144 0.000 1.106 151 F CA -0.584 57.299 58.000 -0.194 0.000 1.163 151 F CB 1.202 39.952 39.000 -0.417 0.000 1.129 151 F HN 0.034 nan 8.300 nan 0.000 0.516 152 Q N 3.834 123.019 119.800 -1.024 0.000 2.534 152 Q HA 0.375 4.719 4.340 0.005 0.000 0.252 152 Q C 0.503 175.815 176.000 -1.147 0.000 0.850 152 Q CA 0.639 55.961 55.803 -0.802 0.000 0.974 152 Q CB 1.245 29.745 28.738 -0.396 0.000 1.205 152 Q HN 0.878 nan 8.270 nan 0.000 0.593 153 G N 0.000 107.971 108.800 -1.382 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.650 45.100 -0.750 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925