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 2xd0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFYTISSKY IEYLKEFDDK VPNSEDPTYQ NPKAFIGIVL EIQGHKYLAP DATA SEQUENCE LTSPKKWHNN VKESSLSCFK LHENGVPENQ LGLINLKFMI PIIEAEVSLL DATA SEQUENCE DLGNMPNTPY KRMLYKQLQF IRANSDKIAS KSDTLRNLVL QGKMQGTCNF DATA SEQUENCE SLLEEKYRDF GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.136 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 K N 0.698 121.033 120.400 -0.108 0.000 2.522 2 K HA 0.733 5.053 4.320 0.001 0.000 0.275 2 K C -1.726 174.714 176.600 -0.267 0.000 1.006 2 K CA -0.789 55.343 56.287 -0.259 0.000 0.890 2 K CB 2.403 34.790 32.500 -0.188 0.000 1.475 2 K HN 0.374 nan 8.250 nan 0.000 0.441 3 F N 1.249 121.156 119.950 -0.072 0.000 2.396 3 F HA 0.360 4.888 4.527 0.000 0.000 0.343 3 F C -0.030 175.707 175.800 -0.105 0.000 1.104 3 F CA 0.098 58.099 58.000 0.003 0.000 1.161 3 F CB 0.377 39.355 39.000 -0.038 0.000 1.146 3 F HN 0.296 nan 8.300 nan 0.000 0.522 4 Y N -0.526 119.952 120.300 0.298 0.000 2.634 4 Y HA 0.604 5.154 4.550 0.001 0.000 0.340 4 Y C 0.191 176.237 175.900 0.243 0.000 1.058 4 Y CA -1.009 57.213 58.100 0.204 0.000 1.081 4 Y CB 2.350 40.886 38.460 0.127 0.000 1.295 4 Y HN 0.590 nan 8.280 nan 0.000 0.487 5 T N -0.878 113.875 114.554 0.330 0.000 2.930 5 T HA 0.831 5.181 4.350 0.001 0.000 0.290 5 T C -1.029 173.744 174.700 0.120 0.000 1.052 5 T CA -0.774 61.482 62.100 0.259 0.000 1.017 5 T CB 1.619 70.606 68.868 0.198 0.000 1.137 5 T HN 0.447 nan 8.240 nan 0.000 0.511 6 I N 1.961 122.557 120.570 0.043 0.000 2.498 6 I HA 0.366 4.536 4.170 0.001 0.000 0.290 6 I C 0.565 176.717 176.117 0.058 0.000 1.032 6 I CA -1.087 60.183 61.300 -0.050 0.000 1.073 6 I CB 2.365 40.192 38.000 -0.289 0.000 1.251 6 I HN 0.953 nan 8.210 nan 0.000 0.426 7 S N 3.324 119.066 115.700 0.070 0.000 2.558 7 S HA 0.039 4.509 4.470 0.001 0.000 0.291 7 S C 0.999 175.691 174.600 0.153 0.000 1.306 7 S CA -0.352 57.919 58.200 0.117 0.000 1.056 7 S CB 1.083 64.361 63.200 0.130 0.000 0.836 7 S HN 0.663 nan 8.310 nan 0.000 0.504 8 S N 3.335 119.121 115.700 0.143 0.000 2.399 8 S HA -0.097 4.373 4.470 0.001 0.000 0.231 8 S C 1.629 176.324 174.600 0.159 0.000 1.022 8 S CA 1.477 59.760 58.200 0.139 0.000 0.983 8 S CB -0.326 62.943 63.200 0.115 0.000 0.803 8 S HN 0.834 nan 8.310 nan 0.000 0.480 9 K N 0.581 121.103 120.400 0.203 0.000 2.155 9 K HA 0.010 4.331 4.320 0.001 0.000 0.203 9 K C 1.716 178.531 176.600 0.358 0.000 1.052 9 K CA 0.835 57.283 56.287 0.270 0.000 0.948 9 K CB -0.539 32.136 32.500 0.291 0.000 0.728 9 K HN 0.433 nan 8.250 nan 0.000 0.448 10 Y N 1.014 121.386 120.300 0.120 0.000 2.243 10 Y HA -0.035 4.515 4.550 0.001 0.000 0.293 10 Y C 1.659 177.548 175.900 -0.018 0.000 1.124 10 Y CA 0.946 58.948 58.100 -0.164 0.000 1.159 10 Y CB 0.058 38.304 38.460 -0.358 0.000 1.008 10 Y HN -0.131 nan 8.280 nan 0.000 0.527 11 I N 0.766 121.339 120.570 0.005 0.000 2.226 11 I HA -0.278 3.893 4.170 0.001 0.000 0.245 11 I C 2.146 178.248 176.117 -0.025 0.000 1.100 11 I CA 1.629 62.905 61.300 -0.040 0.000 1.374 11 I CB -1.229 36.813 38.000 0.070 0.000 1.057 11 I HN 0.377 nan 8.210 nan 0.000 0.413 12 E N -0.263 119.970 120.200 0.056 0.000 2.085 12 E HA -0.284 4.067 4.350 0.001 0.000 0.194 12 E C 2.185 178.829 176.600 0.072 0.000 0.994 12 E CA 1.449 57.888 56.400 0.066 0.000 0.801 12 E CB -0.361 29.402 29.700 0.105 0.000 0.743 12 E HN 0.498 nan 8.360 nan 0.000 0.453 13 Y N 1.473 121.775 120.300 0.004 0.000 2.114 13 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 13 Y C 1.912 177.836 175.900 0.039 0.000 1.143 13 Y CA 1.472 59.609 58.100 0.061 0.000 1.135 13 Y CB -0.301 38.274 38.460 0.192 0.000 0.980 13 Y HN -0.069 nan 8.280 nan 0.000 0.499 14 L N 0.097 121.182 121.223 -0.229 0.000 2.093 14 L HA -0.212 4.128 4.340 0.001 0.000 0.208 14 L C 2.452 179.263 176.870 -0.098 0.000 1.085 14 L CA 1.561 56.278 54.840 -0.204 0.000 0.755 14 L CB -0.580 41.334 42.059 -0.241 0.000 0.904 14 L HN 0.115 nan 8.230 nan 0.000 0.435 15 K N 0.229 120.568 120.400 -0.101 0.000 2.211 15 K HA -0.210 4.110 4.320 0.001 0.000 0.204 15 K C 1.915 178.439 176.600 -0.128 0.000 1.047 15 K CA 1.267 57.507 56.287 -0.078 0.000 0.935 15 K CB -0.035 32.433 32.500 -0.052 0.000 0.728 15 K HN 0.380 nan 8.250 nan 0.000 0.452 16 E N -0.703 119.358 120.200 -0.231 0.000 2.153 16 E HA -0.178 4.172 4.350 0.001 0.000 0.194 16 E C 1.427 177.719 176.600 -0.513 0.000 0.988 16 E CA 1.183 57.337 56.400 -0.410 0.000 0.811 16 E CB -0.003 29.330 29.700 -0.612 0.000 0.746 16 E HN 0.299 nan 8.360 nan 0.000 0.466 17 F N -0.090 119.747 119.950 -0.188 0.000 2.437 17 F HA 0.130 4.657 4.527 0.001 0.000 0.288 17 F C 0.822 176.564 175.800 -0.096 0.000 1.085 17 F CA 0.052 57.969 58.000 -0.138 0.000 1.430 17 F CB 0.589 39.490 39.000 -0.164 0.000 1.120 17 F HN -0.195 nan 8.300 nan 0.000 0.556 18 D N -0.143 120.306 120.400 0.082 0.000 2.473 18 D HA 0.121 4.762 4.640 0.001 0.000 0.253 18 D C -0.207 176.086 176.300 -0.012 0.000 1.233 18 D CA -0.483 53.535 54.000 0.029 0.000 0.908 18 D CB 0.835 41.656 40.800 0.035 0.000 1.170 18 D HN 0.230 nan 8.370 nan 0.000 0.558 19 D N 2.038 122.420 120.400 -0.030 0.000 2.392 19 D HA -0.097 4.543 4.640 0.001 0.000 0.228 19 D C 1.008 177.267 176.300 -0.068 0.000 1.003 19 D CA 0.791 54.762 54.000 -0.049 0.000 0.917 19 D CB 0.292 41.062 40.800 -0.050 0.000 0.890 19 D HN 0.241 nan 8.370 nan 0.000 0.532 20 K N 0.165 120.527 120.400 -0.063 0.000 2.361 20 K HA 0.092 4.413 4.320 0.001 0.000 0.196 20 K C 0.060 176.560 176.600 -0.165 0.000 1.039 20 K CA -0.116 56.087 56.287 -0.140 0.000 1.001 20 K CB 0.544 33.015 32.500 -0.048 0.000 0.795 20 K HN 0.069 nan 8.250 nan 0.000 0.495 21 V N 4.327 124.220 119.914 -0.036 0.000 2.726 21 V HA -0.092 4.028 4.120 0.001 0.000 0.304 21 V C -2.182 173.909 176.094 -0.005 0.000 1.115 21 V CA -0.651 61.664 62.300 0.025 0.000 1.264 21 V CB -0.214 31.624 31.823 0.024 0.000 0.867 21 V HN 0.139 nan 8.190 nan 0.000 0.498 22 P HA 0.087 nan 4.420 nan 0.000 0.268 22 P C -0.378 177.001 177.300 0.132 0.000 1.205 22 P CA -0.235 62.906 63.100 0.069 0.000 0.771 22 P CB 0.298 32.110 31.700 0.186 0.000 0.858 23 N N 0.862 119.624 118.700 0.102 0.000 2.441 23 N HA -0.000 4.740 4.740 0.001 0.000 0.251 23 N C 1.106 176.763 175.510 0.245 0.000 1.242 23 N CA 0.223 53.351 53.050 0.130 0.000 0.898 23 N CB 0.364 38.901 38.487 0.084 0.000 1.100 23 N HN 0.352 nan 8.380 nan 0.000 0.443 24 S N 0.506 116.336 115.700 0.216 0.000 2.591 24 S HA 0.044 4.515 4.470 0.001 0.000 0.235 24 S C 0.031 174.777 174.600 0.242 0.000 1.074 24 S CA 0.081 58.447 58.200 0.278 0.000 0.925 24 S CB 0.184 63.516 63.200 0.220 0.000 0.818 24 S HN 0.458 nan 8.310 nan 0.000 0.535 25 E N 2.617 122.875 120.200 0.097 0.000 2.259 25 E HA 0.420 4.770 4.350 0.001 0.000 0.281 25 E C -1.071 175.403 176.600 -0.210 0.000 1.027 25 E CA 0.029 56.428 56.400 -0.002 0.000 0.838 25 E CB 1.089 30.788 29.700 -0.001 0.000 1.066 25 E HN 0.381 nan 8.360 nan 0.000 0.401 26 D N 2.998 123.176 120.400 -0.371 0.000 2.836 26 D HA 0.163 4.803 4.640 0.001 0.000 0.215 26 D C -2.289 173.791 176.300 -0.365 0.000 1.255 26 D CA -1.463 52.178 54.000 -0.600 0.000 0.822 26 D CB 2.150 42.092 40.800 -1.431 0.000 1.656 26 D HN -0.041 nan 8.370 nan 0.000 0.511 27 P HA 0.060 nan 4.420 nan 0.000 0.229 27 P C 1.030 178.295 177.300 -0.059 0.000 1.160 27 P CA 0.782 63.822 63.100 -0.099 0.000 0.777 27 P CB 0.373 32.027 31.700 -0.075 0.000 0.814 28 T N -2.615 111.890 114.554 -0.080 0.000 2.985 28 T HA -0.057 4.294 4.350 0.001 0.000 0.266 28 T C 0.504 175.299 174.700 0.159 0.000 1.076 28 T CA 0.474 62.592 62.100 0.029 0.000 1.135 28 T CB -0.643 68.255 68.868 0.049 0.000 0.890 28 T HN -0.050 nan 8.240 nan 0.000 0.480 29 Y N 3.179 123.465 120.300 -0.023 0.000 2.650 29 Y HA 0.128 4.679 4.550 0.001 0.000 0.331 29 Y C 1.605 177.469 175.900 -0.060 0.000 1.165 29 Y CA -1.154 56.922 58.100 -0.039 0.000 1.473 29 Y CB -0.070 38.377 38.460 -0.022 0.000 1.224 29 Y HN 0.294 nan 8.280 nan 0.000 0.533 30 Q N 1.914 121.739 119.800 0.041 0.000 2.134 30 Q HA 0.034 4.375 4.340 0.001 0.000 0.195 30 Q C 0.022 175.953 176.000 -0.116 0.000 0.958 30 Q CA 0.659 56.431 55.803 -0.052 0.000 0.840 30 Q CB 0.336 29.012 28.738 -0.105 0.000 0.918 30 Q HN 0.613 nan 8.270 nan 0.000 0.467 31 N N 1.152 119.714 118.700 -0.230 0.000 2.432 31 N HA 0.357 5.097 4.740 0.001 0.000 0.292 31 N C -2.638 172.798 175.510 -0.123 0.000 1.193 31 N CA -1.417 51.479 53.050 -0.258 0.000 0.878 31 N CB 0.926 39.035 38.487 -0.631 0.000 1.252 31 N HN -0.119 nan 8.380 nan 0.000 0.520 32 P HA 0.040 nan 4.420 nan 0.000 0.266 32 P C -0.304 177.005 177.300 0.015 0.000 1.195 32 P CA 0.005 63.140 63.100 0.058 0.000 0.768 32 P CB 0.588 32.347 31.700 0.098 0.000 0.838 33 K N 2.062 122.482 120.400 0.032 0.000 2.453 33 K HA 0.331 4.651 4.320 0.001 0.000 0.280 33 K C -0.397 176.280 176.600 0.129 0.000 1.045 33 K CA -0.066 56.194 56.287 -0.044 0.000 1.059 33 K CB -0.162 32.358 32.500 0.033 0.000 0.901 33 K HN 0.517 nan 8.250 nan 0.000 0.475 34 A N 4.958 127.812 122.820 0.056 0.000 2.305 34 A HA 0.585 4.906 4.320 0.001 0.000 0.322 34 A C -1.101 176.591 177.584 0.180 0.000 1.187 34 A CA -0.678 51.486 52.037 0.213 0.000 0.825 34 A CB 0.301 19.389 19.000 0.147 0.000 1.164 34 A HN 0.680 nan 8.150 nan 0.000 0.498 35 F N 0.834 120.937 119.950 0.254 0.000 2.523 35 F HA 0.592 5.119 4.527 0.001 0.000 0.329 35 F C 0.134 176.110 175.800 0.294 0.000 1.061 35 F CA -0.696 57.450 58.000 0.243 0.000 0.967 35 F CB 1.812 40.932 39.000 0.199 0.000 1.218 35 F HN 0.438 nan 8.300 nan 0.000 0.480 36 I N 1.088 121.877 120.570 0.365 0.000 2.437 36 I HA 0.531 4.701 4.170 0.001 0.000 0.298 36 I C 0.061 176.287 176.117 0.182 0.000 0.984 36 I CA -0.509 60.922 61.300 0.218 0.000 1.214 36 I CB 1.435 39.496 38.000 0.103 0.000 1.365 36 I HN 0.530 nan 8.210 nan 0.000 0.469 37 G N 7.982 116.880 108.800 0.162 0.000 2.404 37 G HA2 0.499 4.459 3.960 0.001 0.000 0.316 37 G HA3 0.499 4.459 3.960 0.001 0.000 0.316 37 G C -0.202 174.735 174.900 0.061 0.000 1.074 37 G CA -0.380 44.852 45.100 0.220 0.000 0.989 37 G HN 0.664 nan 8.290 nan 0.000 0.430 38 I N 2.428 122.967 120.570 -0.051 0.000 7.907 38 I HA -0.182 3.988 4.170 0.001 0.000 0.126 38 I C 1.138 177.244 176.117 -0.018 0.000 1.799 38 I CA 0.163 61.440 61.300 -0.038 0.000 2.135 38 I CB -1.449 36.531 38.000 -0.033 0.000 3.645 38 I HN 0.352 nan 8.210 nan 0.000 0.198 39 V N 6.044 125.956 119.914 -0.004 0.000 3.174 39 V HA 0.244 4.365 4.120 0.001 0.000 0.254 39 V C 0.779 176.842 176.094 -0.052 0.000 1.120 39 V CA 1.152 63.433 62.300 -0.032 0.000 1.114 39 V CB 0.661 32.478 31.823 -0.010 0.000 0.756 39 V HN 0.555 nan 8.190 nan 0.000 0.467 40 L N 0.527 121.742 121.223 -0.013 0.000 2.641 40 L HA 0.466 4.806 4.340 0.001 0.000 0.261 40 L C -1.455 175.449 176.870 0.056 0.000 0.926 40 L CA -0.367 54.456 54.840 -0.028 0.000 0.917 40 L CB 1.995 43.973 42.059 -0.135 0.000 1.361 40 L HN 0.128 nan 8.230 nan 0.000 0.417 41 E N 5.956 126.171 120.200 0.025 0.000 2.220 41 E HA 0.568 4.918 4.350 0.001 0.000 0.256 41 E C -1.843 174.772 176.600 0.024 0.000 0.881 41 E CA -0.467 55.958 56.400 0.042 0.000 0.766 41 E CB 2.039 31.744 29.700 0.008 0.000 1.187 41 E HN 0.615 nan 8.360 nan 0.000 0.419 42 I N 3.572 124.173 120.570 0.052 0.000 2.692 42 I HA 0.138 4.308 4.170 0.001 0.000 0.293 42 I C -0.563 175.530 176.117 -0.040 0.000 1.200 42 I CA -0.269 61.039 61.300 0.015 0.000 1.036 42 I CB 1.496 39.511 38.000 0.025 0.000 1.258 42 I HN 0.743 nan 8.210 nan 0.000 0.421 43 Q N 5.030 124.775 119.800 -0.093 0.000 2.457 43 Q HA -0.247 4.093 4.340 0.001 0.000 0.283 43 Q C 0.886 176.624 176.000 -0.438 0.000 1.234 43 Q CA 0.962 56.649 55.803 -0.194 0.000 0.877 43 Q CB -1.603 27.056 28.738 -0.131 0.000 1.250 43 Q HN 1.320 nan 8.270 nan 0.000 0.481 44 G N -0.955 107.678 108.800 -0.277 0.000 2.199 44 G HA2 -0.274 3.686 3.960 0.001 0.000 0.254 44 G HA3 -0.274 3.686 3.960 0.001 0.000 0.254 44 G C -0.098 174.701 174.900 -0.169 0.000 0.982 44 G CA 0.357 45.318 45.100 -0.231 0.000 0.632 44 G HN 0.530 nan 8.290 nan 0.000 0.529 45 H N 0.754 119.855 119.070 0.051 0.000 2.467 45 H HA 0.592 5.148 4.556 0.001 0.000 0.331 45 H C 0.195 175.490 175.328 -0.055 0.000 1.120 45 H CA -0.152 55.885 56.048 -0.018 0.000 1.270 45 H CB 1.103 30.822 29.762 -0.072 0.000 1.466 45 H HN 0.289 nan 8.280 nan 0.000 0.504 46 K N 2.875 123.255 120.400 -0.034 0.000 2.323 46 K HA 0.323 4.643 4.320 0.001 0.000 0.259 46 K C -0.960 175.517 176.600 -0.205 0.000 0.947 46 K CA -0.515 55.735 56.287 -0.062 0.000 0.819 46 K CB 1.561 34.016 32.500 -0.075 0.000 1.109 46 K HN 0.427 nan 8.250 nan 0.000 0.429 47 Y N 2.179 122.411 120.300 -0.112 0.000 2.361 47 Y HA 0.405 4.955 4.550 0.001 0.000 0.332 47 Y C 0.060 175.905 175.900 -0.091 0.000 1.101 47 Y CA -0.773 57.254 58.100 -0.121 0.000 1.137 47 Y CB 1.198 39.568 38.460 -0.149 0.000 1.207 47 Y HN 0.236 nan 8.280 nan 0.000 0.463 48 L N 2.715 123.984 121.223 0.078 0.000 2.333 48 L HA 0.897 5.238 4.340 0.001 0.000 0.269 48 L C -0.593 176.478 176.870 0.334 0.000 1.010 48 L CA -1.194 53.725 54.840 0.132 0.000 0.818 48 L CB 1.910 43.985 42.059 0.026 0.000 1.306 48 L HN 0.668 nan 8.230 nan 0.000 0.430 49 A N 2.713 125.749 122.820 0.360 0.000 2.356 49 A HA 0.812 5.133 4.320 0.001 0.000 0.310 49 A C -2.692 175.013 177.584 0.201 0.000 1.075 49 A CA -1.590 50.631 52.037 0.307 0.000 0.746 49 A CB 1.451 20.553 19.000 0.170 0.000 1.221 49 A HN 0.353 nan 8.150 nan 0.000 0.443 50 P HA 0.315 nan 4.420 nan 0.000 0.276 50 P C -0.648 176.554 177.300 -0.163 0.000 1.230 50 P CA -0.046 62.745 63.100 -0.516 0.000 0.776 50 P CB 0.761 32.221 31.700 -0.400 0.000 0.888 51 L N 2.625 123.760 121.223 -0.147 0.000 2.436 51 L HA 0.494 4.834 4.340 0.001 0.000 0.265 51 L C 1.227 178.081 176.870 -0.026 0.000 1.168 51 L CA 0.875 55.711 54.840 -0.007 0.000 0.815 51 L CB 0.704 42.799 42.059 0.060 0.000 1.109 51 L HN 0.422 nan 8.230 nan 0.000 0.462 52 T N 0.750 115.323 114.554 0.032 0.000 3.032 52 T HA 0.442 4.792 4.350 0.001 0.000 0.312 52 T C -0.366 174.379 174.700 0.074 0.000 1.078 52 T CA -0.512 61.617 62.100 0.049 0.000 1.028 52 T CB 0.956 69.901 68.868 0.128 0.000 1.091 52 T HN 0.757 nan 8.240 nan 0.000 0.457 53 S N 5.589 121.309 115.700 0.034 0.000 2.589 53 S HA 0.509 4.979 4.470 0.001 0.000 0.265 53 S C -2.390 172.221 174.600 0.018 0.000 1.342 53 S CA -0.865 57.347 58.200 0.020 0.000 1.005 53 S CB 0.102 63.293 63.200 -0.015 0.000 0.909 53 S HN 0.649 nan 8.310 nan 0.000 0.555 54 P HA 0.359 nan 4.420 nan 0.000 0.268 54 P C -0.863 176.137 177.300 -0.499 0.000 1.205 54 P CA -0.226 62.767 63.100 -0.178 0.000 0.771 54 P CB 0.420 32.066 31.700 -0.091 0.000 0.858 55 K N 1.765 121.442 120.400 -1.204 0.000 2.346 55 K HA 0.304 4.624 4.320 0.001 0.000 0.238 55 K C 1.360 177.526 176.600 -0.723 0.000 1.039 55 K CA -0.660 55.093 56.287 -0.890 0.000 0.861 55 K CB 0.653 32.537 32.500 -1.026 0.000 1.278 55 K HN 0.041 nan 8.250 nan 0.000 0.460 56 K N 0.636 120.818 120.400 -0.363 0.000 2.026 56 K HA -0.110 4.210 4.320 0.001 0.000 0.208 56 K C 1.427 177.969 176.600 -0.097 0.000 1.048 56 K CA 1.606 57.798 56.287 -0.159 0.000 0.929 56 K CB -0.444 32.048 32.500 -0.014 0.000 0.713 56 K HN 0.735 nan 8.250 nan 0.000 0.439 57 W N 1.348 122.631 121.300 -0.029 0.000 2.961 57 W HA 0.019 4.680 4.660 0.001 0.000 0.240 57 W C 0.568 177.173 176.519 0.143 0.000 1.305 57 W CA 0.335 57.710 57.345 0.049 0.000 1.465 57 W CB -1.156 28.341 29.460 0.062 0.000 1.135 57 W HN 0.234 nan 8.180 nan 0.000 0.688 58 H N 1.181 119.987 119.070 -0.440 0.000 2.423 58 H HA -0.114 4.443 4.556 0.001 0.000 0.297 58 H C 1.703 176.963 175.328 -0.112 0.000 1.075 58 H CA 1.200 57.011 56.048 -0.394 0.000 1.342 58 H CB 0.076 29.551 29.762 -0.478 0.000 1.395 58 H HN 0.096 nan 8.280 nan 0.000 0.530 59 N N 0.851 119.585 118.700 0.056 0.000 2.364 59 N HA -0.127 4.613 4.740 0.001 0.000 0.183 59 N C 0.979 176.527 175.510 0.064 0.000 1.022 59 N CA 0.881 53.954 53.050 0.037 0.000 0.883 59 N CB -0.306 38.193 38.487 0.019 0.000 0.965 59 N HN 0.570 nan 8.380 nan 0.000 0.438 60 N N -0.202 118.573 118.700 0.125 0.000 2.424 60 N HA 0.003 4.743 4.740 0.001 0.000 0.178 60 N C 0.124 175.707 175.510 0.122 0.000 1.060 60 N CA -0.136 52.990 53.050 0.127 0.000 0.901 60 N CB 0.781 39.369 38.487 0.167 0.000 0.979 60 N HN -0.065 nan 8.380 nan 0.000 0.451 61 V N 2.979 122.977 119.914 0.140 0.000 2.488 61 V HA 0.053 4.173 4.120 0.001 0.000 0.277 61 V C -0.284 175.837 176.094 0.045 0.000 1.046 61 V CA -0.499 61.868 62.300 0.112 0.000 0.986 61 V CB 0.525 32.433 31.823 0.142 0.000 0.989 61 V HN 0.074 nan 8.190 nan 0.000 0.475 62 K N 4.618 125.040 120.400 0.037 0.000 2.258 62 K HA 0.148 4.468 4.320 0.001 0.000 0.264 62 K C 0.798 177.400 176.600 0.003 0.000 1.007 62 K CA -0.242 56.055 56.287 0.018 0.000 0.941 62 K CB 0.859 33.371 32.500 0.021 0.000 0.966 62 K HN 0.715 nan 8.250 nan 0.000 0.480 63 E N 1.146 121.342 120.200 -0.007 0.000 2.333 63 E HA -0.148 4.202 4.350 0.001 0.000 0.198 63 E C 1.183 177.788 176.600 0.008 0.000 1.007 63 E CA 1.360 57.748 56.400 -0.020 0.000 0.845 63 E CB 0.073 29.766 29.700 -0.012 0.000 0.766 63 E HN 0.625 nan 8.360 nan 0.000 0.507 64 S N -1.414 114.298 115.700 0.020 0.000 2.575 64 S HA 0.131 4.601 4.470 0.001 0.000 0.215 64 S C 0.909 175.530 174.600 0.035 0.000 0.966 64 S CA -0.061 58.158 58.200 0.032 0.000 0.911 64 S CB 0.094 63.309 63.200 0.026 0.000 0.780 64 S HN 0.094 nan 8.310 nan 0.000 0.514 65 S N 0.963 116.682 115.700 0.032 0.000 2.549 65 S HA 0.253 4.723 4.470 0.001 0.000 0.286 65 S C 0.756 175.381 174.600 0.042 0.000 1.314 65 S CA -0.604 57.616 58.200 0.032 0.000 1.062 65 S CB 0.371 63.592 63.200 0.034 0.000 0.865 65 S HN 0.349 nan 8.310 nan 0.000 0.498 66 L N 4.805 126.045 121.223 0.029 0.000 2.554 66 L HA 0.225 4.565 4.340 0.001 0.000 0.226 66 L C 2.186 179.068 176.870 0.021 0.000 1.137 66 L CA 1.180 56.038 54.840 0.029 0.000 0.863 66 L CB -0.639 41.429 42.059 0.016 0.000 0.985 66 L HN 0.714 nan 8.230 nan 0.000 0.451 67 S N -2.024 113.682 115.700 0.011 0.000 2.470 67 S HA 0.095 4.565 4.470 0.001 0.000 0.222 67 S C 0.606 175.205 174.600 -0.001 0.000 1.024 67 S CA 0.000 58.186 58.200 -0.023 0.000 0.931 67 S CB 0.140 63.310 63.200 -0.049 0.000 0.791 67 S HN 0.389 nan 8.310 nan 0.000 0.513 68 C N 0.728 120.052 119.300 0.040 0.000 2.797 68 C HA 0.650 5.110 4.460 0.001 0.000 0.306 68 C C -0.871 174.188 174.990 0.116 0.000 1.207 68 C CA -1.343 57.706 59.018 0.053 0.000 1.507 68 C CB 0.705 28.445 27.740 0.000 0.000 2.028 68 C HN 0.461 nan 8.230 nan 0.000 0.475 69 F N 2.964 122.910 119.950 -0.006 0.000 2.325 69 F HA 0.410 4.937 4.527 0.001 0.000 0.369 69 F C 0.457 176.275 175.800 0.030 0.000 1.095 69 F CA -0.403 57.611 58.000 0.023 0.000 1.082 69 F CB 0.396 39.415 39.000 0.033 0.000 1.289 69 F HN 0.521 nan 8.300 nan 0.000 0.462 70 K N 5.302 125.471 120.400 -0.384 0.000 2.448 70 K HA 0.222 4.543 4.320 0.001 0.000 0.278 70 K C -1.036 175.376 176.600 -0.314 0.000 1.009 70 K CA -0.227 55.882 56.287 -0.297 0.000 0.995 70 K CB 0.658 33.017 32.500 -0.236 0.000 0.917 70 K HN 0.391 nan 8.250 nan 0.000 0.481 71 L N 3.180 124.302 121.223 -0.169 0.000 2.329 71 L HA 0.398 4.739 4.340 0.001 0.000 0.279 71 L C -0.371 176.252 176.870 -0.412 0.000 1.014 71 L CA -0.326 54.368 54.840 -0.243 0.000 0.814 71 L CB 1.093 43.150 42.059 -0.004 0.000 1.257 71 L HN 0.801 nan 8.230 nan 0.000 0.424 72 H N -0.840 117.670 119.070 -0.934 0.000 3.017 72 H HA 0.486 5.043 4.556 0.001 0.000 0.346 72 H C -0.870 174.066 175.328 -0.653 0.000 1.286 72 H CA -1.025 54.649 56.048 -0.624 0.000 1.120 72 H CB 0.798 30.289 29.762 -0.452 0.000 1.860 72 H HN 0.538 nan 8.280 nan 0.000 0.542 73 E N 0.999 121.123 120.200 -0.126 0.000 2.414 73 E HA -0.011 4.339 4.350 0.001 0.000 0.263 73 E C -0.689 175.956 176.600 0.074 0.000 1.000 73 E CA -0.332 56.048 56.400 -0.032 0.000 0.914 73 E CB 0.334 30.049 29.700 0.026 0.000 0.948 73 E HN 0.628 nan 8.360 nan 0.000 0.444 74 N N 2.518 121.301 118.700 0.139 0.000 2.315 74 N HA 0.020 4.760 4.740 0.001 0.000 0.270 74 N C 0.543 176.159 175.510 0.176 0.000 1.329 74 N CA 1.474 54.658 53.050 0.224 0.000 0.860 74 N CB 0.300 38.902 38.487 0.191 0.000 1.095 74 N HN 0.751 nan 8.380 nan 0.000 0.487 75 G N 1.341 110.271 108.800 0.217 0.000 2.153 75 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 75 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 75 G C -0.112 174.839 174.900 0.085 0.000 0.994 75 G CA 0.304 45.487 45.100 0.138 0.000 0.698 75 G HN 0.498 nan 8.290 nan 0.000 0.521 76 V N -0.519 119.451 119.914 0.093 0.000 2.462 76 V HA 0.235 4.356 4.120 0.001 0.000 0.257 76 V C -1.028 175.033 176.094 -0.055 0.000 0.944 76 V CA -0.463 61.847 62.300 0.018 0.000 0.903 76 V CB 1.591 33.428 31.823 0.023 0.000 1.128 76 V HN 0.052 nan 8.190 nan 0.000 0.486 77 P HA -0.180 nan 4.420 nan 0.000 0.220 77 P C 1.546 178.652 177.300 -0.323 0.000 1.144 77 P CA 1.184 63.967 63.100 -0.528 0.000 0.800 77 P CB 0.331 31.779 31.700 -0.419 0.000 0.772 78 E N -1.043 119.057 120.200 -0.167 0.000 2.481 78 E HA -0.094 4.256 4.350 0.001 0.000 0.195 78 E C 0.404 176.954 176.600 -0.082 0.000 1.047 78 E CA 0.448 56.780 56.400 -0.113 0.000 0.867 78 E CB -0.819 28.835 29.700 -0.077 0.000 0.858 78 E HN 0.095 nan 8.360 nan 0.000 0.513 79 N N 2.645 121.303 118.700 -0.070 0.000 3.188 79 N HA -0.008 4.732 4.740 0.001 0.000 0.279 79 N C -0.582 174.905 175.510 -0.039 0.000 1.213 79 N CA -0.152 52.873 53.050 -0.041 0.000 1.138 79 N CB 0.099 38.575 38.487 -0.019 0.000 1.417 79 N HN 0.029 nan 8.380 nan 0.000 0.526 80 Q N 1.206 120.976 119.800 -0.050 0.000 2.361 80 Q HA 0.031 4.371 4.340 0.001 0.000 0.276 80 Q C 0.074 176.049 176.000 -0.040 0.000 1.022 80 Q CA 0.153 55.928 55.803 -0.047 0.000 0.898 80 Q CB 1.231 29.939 28.738 -0.049 0.000 1.246 80 Q HN 0.404 nan 8.270 nan 0.000 0.410 81 L N 1.395 122.587 121.223 -0.052 0.000 3.347 81 L HA 0.274 4.614 4.340 0.001 0.000 0.306 81 L C 0.620 177.481 176.870 -0.014 0.000 1.301 81 L CA 0.851 55.669 54.840 -0.038 0.000 0.985 81 L CB 0.216 42.240 42.059 -0.058 0.000 1.400 81 L HN 0.921 nan 8.230 nan 0.000 0.601 82 G N 0.540 109.337 108.800 -0.004 0.000 2.584 82 G HA2 -0.009 3.951 3.960 0.001 0.000 0.229 82 G HA3 -0.009 3.951 3.960 0.001 0.000 0.229 82 G C -1.032 173.848 174.900 -0.032 0.000 1.320 82 G CA -0.142 44.973 45.100 0.026 0.000 0.891 82 G HN 0.598 nan 8.290 nan 0.000 0.573 83 L N -3.171 118.033 121.223 -0.032 0.000 2.622 83 L HA 0.840 5.181 4.340 0.001 0.000 0.258 83 L C -0.264 176.633 176.870 0.045 0.000 0.996 83 L CA -1.297 53.514 54.840 -0.048 0.000 0.858 83 L CB 1.412 43.324 42.059 -0.244 0.000 1.449 83 L HN 0.814 nan 8.230 nan 0.000 0.411 84 I N 2.158 122.803 120.570 0.124 0.000 2.322 84 I HA 0.237 4.407 4.170 0.001 0.000 0.292 84 I C 0.154 176.334 176.117 0.105 0.000 1.060 84 I CA -0.073 61.308 61.300 0.135 0.000 1.309 84 I CB 0.637 38.745 38.000 0.181 0.000 1.415 84 I HN 0.615 nan 8.210 nan 0.000 0.492 85 N N 7.222 125.981 118.700 0.097 0.000 3.050 85 N HA 0.148 4.888 4.740 0.001 0.000 0.289 85 N C 1.082 176.626 175.510 0.056 0.000 1.209 85 N CA 0.053 53.159 53.050 0.094 0.000 1.154 85 N CB 0.350 38.964 38.487 0.211 0.000 1.444 85 N HN 0.601 nan 8.380 nan 0.000 0.529 86 L N 1.338 122.584 121.223 0.037 0.000 2.081 86 L HA -0.265 4.076 4.340 0.001 0.000 0.212 86 L C 2.135 179.015 176.870 0.017 0.000 1.080 86 L CA 1.354 56.216 54.840 0.036 0.000 0.754 86 L CB -0.333 41.739 42.059 0.021 0.000 0.893 86 L HN 0.468 nan 8.230 nan 0.000 0.433 87 K N -0.170 120.129 120.400 -0.168 0.000 2.442 87 K HA -0.148 4.173 4.320 0.001 0.000 0.199 87 K C 0.908 177.328 176.600 -0.300 0.000 1.044 87 K CA 1.485 57.583 56.287 -0.315 0.000 0.941 87 K CB -0.330 31.799 32.500 -0.619 0.000 0.759 87 K HN 0.296 nan 8.250 nan 0.000 0.472 88 F N 2.060 122.128 119.950 0.196 0.000 2.791 88 F HA 0.314 4.841 4.527 0.001 0.000 0.308 88 F C 0.397 176.372 175.800 0.292 0.000 1.138 88 F CA -1.539 56.586 58.000 0.209 0.000 1.294 88 F CB 0.225 39.318 39.000 0.155 0.000 0.975 88 F HN -0.060 nan 8.300 nan 0.000 0.512 89 M N 2.102 121.974 119.600 0.453 0.000 2.232 89 M HA 0.508 4.988 4.480 0.001 0.000 0.321 89 M C -0.320 176.296 176.300 0.526 0.000 1.101 89 M CA 0.074 55.627 55.300 0.421 0.000 1.181 89 M CB 0.834 33.575 32.600 0.236 0.000 1.432 89 M HN 0.216 nan 8.290 nan 0.000 0.457 90 I N -1.393 119.428 120.570 0.418 0.000 2.769 90 I HA 0.685 4.855 4.170 0.001 0.000 0.298 90 I C -2.801 173.158 176.117 -0.264 0.000 1.128 90 I CA -2.616 58.800 61.300 0.193 0.000 1.031 90 I CB 2.282 40.358 38.000 0.127 0.000 1.235 90 I HN 0.492 nan 8.210 nan 0.000 0.423 91 P HA 0.324 nan 4.420 nan 0.000 0.271 91 P C -0.906 176.082 177.300 -0.520 0.000 1.218 91 P CA 0.108 62.527 63.100 -1.135 0.000 0.780 91 P CB 1.246 31.945 31.700 -1.669 0.000 0.901 92 I N 0.417 120.784 120.570 -0.338 0.000 3.108 92 I HA 0.646 4.817 4.170 0.001 0.000 0.312 92 I C -0.282 175.806 176.117 -0.048 0.000 1.095 92 I CA -1.455 59.755 61.300 -0.150 0.000 1.000 92 I CB 1.685 39.535 38.000 -0.250 0.000 1.229 92 I HN 0.225 nan 8.210 nan 0.000 0.454 93 I N -0.668 119.770 120.570 -0.221 0.000 2.436 93 I HA 0.583 4.753 4.170 0.001 0.000 0.289 93 I C 0.424 176.424 176.117 -0.194 0.000 1.010 93 I CA -0.544 60.667 61.300 -0.148 0.000 1.098 93 I CB 1.853 39.769 38.000 -0.141 0.000 1.266 93 I HN 0.733 nan 8.210 nan 0.000 0.434 94 E N 4.346 124.482 120.200 -0.106 0.000 2.164 94 E HA -0.265 4.085 4.350 0.001 0.000 0.206 94 E C 2.089 178.646 176.600 -0.071 0.000 1.032 94 E CA 2.774 59.128 56.400 -0.076 0.000 0.832 94 E CB 0.028 29.709 29.700 -0.031 0.000 0.742 94 E HN 0.880 nan 8.360 nan 0.000 0.460 95 A N 0.467 123.244 122.820 -0.073 0.000 1.940 95 A HA -0.168 4.152 4.320 0.001 0.000 0.219 95 A C 1.469 179.019 177.584 -0.056 0.000 1.176 95 A CA 1.562 53.574 52.037 -0.041 0.000 0.631 95 A CB -0.235 18.757 19.000 -0.012 0.000 0.814 95 A HN 0.102 nan 8.150 nan 0.000 0.446 96 E N -0.561 119.540 120.200 -0.164 0.000 2.370 96 E HA 0.343 4.693 4.350 0.001 0.000 0.194 96 E C -0.912 175.589 176.600 -0.165 0.000 1.057 96 E CA 0.093 56.383 56.400 -0.185 0.000 1.011 96 E CB 0.312 29.742 29.700 -0.450 0.000 1.132 96 E HN 0.213 nan 8.360 nan 0.000 0.450 97 V N 0.731 120.590 119.914 -0.093 0.000 2.888 97 V HA 0.415 4.535 4.120 0.001 0.000 0.309 97 V C -0.864 175.291 176.094 0.102 0.000 1.114 97 V CA -0.756 61.531 62.300 -0.020 0.000 0.940 97 V CB 2.337 34.098 31.823 -0.104 0.000 1.021 97 V HN 0.212 nan 8.190 nan 0.000 0.426 98 S N 4.242 120.050 115.700 0.180 0.000 2.546 98 S HA 0.728 5.198 4.470 0.001 0.000 0.272 98 S C -0.953 173.712 174.600 0.108 0.000 1.140 98 S CA -0.801 57.490 58.200 0.153 0.000 0.920 98 S CB 1.421 64.670 63.200 0.081 0.000 1.083 98 S HN 0.537 nan 8.310 nan 0.000 0.476 99 L N 2.449 123.636 121.223 -0.060 0.000 2.483 99 L HA 0.185 4.525 4.340 0.001 0.000 0.276 99 L C 0.425 177.236 176.870 -0.099 0.000 1.213 99 L CA -0.434 54.226 54.840 -0.301 0.000 0.843 99 L CB 0.133 42.013 42.059 -0.299 0.000 1.107 99 L HN 0.575 nan 8.230 nan 0.000 0.487 100 L N 2.032 123.213 121.223 -0.070 0.000 2.483 100 L HA -0.004 4.336 4.340 0.001 0.000 0.275 100 L C 0.452 177.314 176.870 -0.013 0.000 1.220 100 L CA 0.126 54.968 54.840 0.003 0.000 0.833 100 L CB 0.271 42.346 42.059 0.027 0.000 1.102 100 L HN 0.616 nan 8.230 nan 0.000 0.490 101 D N 2.713 123.115 120.400 0.004 0.000 2.639 101 D HA 0.142 4.783 4.640 0.001 0.000 0.233 101 D C 1.180 177.487 176.300 0.012 0.000 1.161 101 D CA -0.069 53.936 54.000 0.008 0.000 1.003 101 D CB 0.292 41.102 40.800 0.017 0.000 1.034 101 D HN 0.393 nan 8.370 nan 0.000 0.514 102 L N 1.010 122.237 121.223 0.008 0.000 2.191 102 L HA -0.042 4.298 4.340 0.001 0.000 0.212 102 L C 2.415 179.324 176.870 0.066 0.000 1.103 102 L CA 1.068 55.916 54.840 0.012 0.000 0.769 102 L CB -0.308 41.753 42.059 0.003 0.000 0.908 102 L HN 0.360 nan 8.230 nan 0.000 0.438 103 G N 0.369 109.205 108.800 0.060 0.000 2.476 103 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 103 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 103 G C 1.312 176.242 174.900 0.050 0.000 1.164 103 G CA 0.873 46.008 45.100 0.059 0.000 0.768 103 G HN 0.352 nan 8.290 nan 0.000 0.560 104 N N -0.104 118.620 118.700 0.039 0.000 2.280 104 N HA 0.179 4.920 4.740 0.001 0.000 0.192 104 N C 0.685 176.216 175.510 0.035 0.000 1.109 104 N CA -0.097 52.973 53.050 0.034 0.000 0.855 104 N CB 0.157 38.661 38.487 0.027 0.000 0.974 104 N HN 0.299 nan 8.380 nan 0.000 0.482 105 M N 1.916 121.538 119.600 0.037 0.000 2.238 105 M HA 0.126 4.606 4.480 0.001 0.000 0.350 105 M C -2.108 174.219 176.300 0.044 0.000 1.321 105 M CA -1.048 54.274 55.300 0.037 0.000 1.097 105 M CB 0.403 33.017 32.600 0.024 0.000 1.713 105 M HN -0.240 nan 8.290 nan 0.000 0.455 106 P HA 0.026 nan 4.420 nan 0.000 0.271 106 P C -0.634 176.695 177.300 0.049 0.000 1.216 106 P CA -0.295 62.830 63.100 0.041 0.000 0.776 106 P CB 0.331 32.052 31.700 0.035 0.000 0.881 107 N N 2.447 121.176 118.700 0.049 0.000 2.423 107 N HA 0.027 4.767 4.740 0.001 0.000 0.275 107 N C -0.547 174.993 175.510 0.050 0.000 1.283 107 N CA 0.481 53.563 53.050 0.054 0.000 0.932 107 N CB -0.303 38.213 38.487 0.049 0.000 1.185 107 N HN 0.400 nan 8.380 nan 0.000 0.483 108 T N 1.198 115.787 114.554 0.058 0.000 2.930 108 T HA 0.471 4.822 4.350 0.001 0.000 0.290 108 T C -1.917 172.823 174.700 0.066 0.000 1.052 108 T CA -1.768 60.371 62.100 0.065 0.000 1.017 108 T CB 1.964 70.885 68.868 0.088 0.000 1.137 108 T HN 0.044 nan 8.240 nan 0.000 0.511 109 P HA -0.112 nan 4.420 nan 0.000 0.216 109 P C 1.086 178.427 177.300 0.067 0.000 1.150 109 P CA 0.990 64.125 63.100 0.058 0.000 0.843 109 P CB -0.169 31.564 31.700 0.056 0.000 0.787 110 Y N 1.119 121.396 120.300 -0.037 0.000 2.145 110 Y HA -0.247 4.304 4.550 0.000 0.000 0.286 110 Y C 2.503 178.343 175.900 -0.100 0.000 1.145 110 Y CA 1.843 59.900 58.100 -0.071 0.000 1.148 110 Y CB -0.273 38.139 38.460 -0.079 0.000 0.981 110 Y HN -0.207 nan 8.280 nan 0.000 0.507 111 K N 0.235 120.554 120.400 -0.135 0.000 2.097 111 K HA -0.220 4.101 4.320 0.001 0.000 0.206 111 K C 2.295 178.792 176.600 -0.172 0.000 1.049 111 K CA 1.436 57.574 56.287 -0.248 0.000 0.933 111 K CB -0.164 32.298 32.500 -0.064 0.000 0.717 111 K HN 0.293 nan 8.250 nan 0.000 0.442 112 R N 0.166 120.646 120.500 -0.033 0.000 2.096 112 R HA -0.095 4.245 4.340 0.001 0.000 0.235 112 R C 2.432 178.731 176.300 -0.002 0.000 1.127 112 R CA 1.791 57.921 56.100 0.050 0.000 0.968 112 R CB -0.174 30.154 30.300 0.048 0.000 0.861 112 R HN 0.339 nan 8.270 nan 0.000 0.440 113 M N 0.519 120.061 119.600 -0.097 0.000 2.132 113 M HA -0.163 4.317 4.480 0.001 0.000 0.263 113 M C 1.875 178.061 176.300 -0.191 0.000 1.065 113 M CA 1.547 56.779 55.300 -0.113 0.000 1.122 113 M CB 0.004 32.533 32.600 -0.117 0.000 1.365 113 M HN 0.180 nan 8.290 nan 0.000 0.411 114 L N -0.389 120.573 121.223 -0.436 0.000 2.043 114 L HA -0.279 4.061 4.340 0.001 0.000 0.212 114 L C 2.289 179.048 176.870 -0.186 0.000 1.075 114 L CA 1.604 56.102 54.840 -0.569 0.000 0.752 114 L CB -0.751 40.736 42.059 -0.954 0.000 0.891 114 L HN 0.335 nan 8.230 nan 0.000 0.432 115 Y N -0.240 120.035 120.300 -0.041 0.000 2.314 115 Y HA -0.148 4.403 4.550 0.000 0.000 0.293 115 Y C 2.555 178.494 175.900 0.065 0.000 1.129 115 Y CA 0.732 58.861 58.100 0.048 0.000 1.201 115 Y CB -0.221 38.250 38.460 0.018 0.000 0.999 115 Y HN 0.012 nan 8.280 nan 0.000 0.541 116 K N 0.408 120.916 120.400 0.179 0.000 2.057 116 K HA -0.193 4.127 4.320 0.001 0.000 0.207 116 K C 1.932 178.626 176.600 0.158 0.000 1.049 116 K CA 1.355 57.722 56.287 0.134 0.000 0.931 116 K CB -0.509 32.034 32.500 0.071 0.000 0.714 116 K HN 0.497 nan 8.250 nan 0.000 0.440 117 Q N 0.660 120.553 119.800 0.155 0.000 2.061 117 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 117 Q C 2.246 178.412 176.000 0.276 0.000 0.984 117 Q CA 1.009 56.947 55.803 0.226 0.000 0.846 117 Q CB -0.186 28.700 28.738 0.247 0.000 0.902 117 Q HN 0.231 nan 8.270 nan 0.000 0.421 118 L N 0.763 122.171 121.223 0.309 0.000 2.043 118 L HA -0.314 4.026 4.340 0.001 0.000 0.212 118 L C 2.611 179.560 176.870 0.132 0.000 1.075 118 L CA 1.830 56.783 54.840 0.189 0.000 0.752 118 L CB -0.358 41.861 42.059 0.266 0.000 0.891 118 L HN 0.438 nan 8.230 nan 0.000 0.432 119 Q N -0.832 119.072 119.800 0.173 0.000 2.079 119 Q HA -0.286 4.055 4.340 0.001 0.000 0.200 119 Q C 2.230 178.302 176.000 0.120 0.000 0.974 119 Q CA 1.998 57.875 55.803 0.123 0.000 0.840 119 Q CB -0.325 28.488 28.738 0.127 0.000 0.898 119 Q HN 0.501 nan 8.270 nan 0.000 0.430 120 F N 0.666 120.633 119.950 0.027 0.000 2.134 120 F HA -0.188 4.339 4.527 0.000 0.000 0.299 120 F C 1.799 177.612 175.800 0.022 0.000 1.097 120 F CA 1.326 59.328 58.000 0.003 0.000 1.264 120 F CB 0.019 38.998 39.000 -0.034 0.000 1.001 120 F HN 0.077 nan 8.300 nan 0.000 0.479 121 I N 0.008 120.622 120.570 0.074 0.000 2.142 121 I HA -0.305 3.866 4.170 0.001 0.000 0.240 121 I C 2.662 178.681 176.117 -0.162 0.000 1.078 121 I CA 1.502 62.762 61.300 -0.066 0.000 1.343 121 I CB -0.591 37.393 38.000 -0.026 0.000 1.046 121 I HN 0.071 nan 8.210 nan 0.000 0.405 122 R N 1.205 121.644 120.500 -0.102 0.000 2.103 122 R HA -0.223 4.118 4.340 0.001 0.000 0.242 122 R C 2.345 178.566 176.300 -0.133 0.000 1.142 122 R CA 1.815 57.853 56.100 -0.104 0.000 0.960 122 R CB -0.291 29.976 30.300 -0.055 0.000 0.858 122 R HN 0.386 nan 8.270 nan 0.000 0.439 123 A N 0.789 123.518 122.820 -0.151 0.000 1.933 123 A HA -0.110 4.210 4.320 0.001 0.000 0.218 123 A C 1.239 178.688 177.584 -0.225 0.000 1.175 123 A CA 1.471 53.407 52.037 -0.168 0.000 0.628 123 A CB -0.189 18.712 19.000 -0.165 0.000 0.814 123 A HN 0.417 nan 8.150 nan 0.000 0.444 124 N N -0.031 118.467 118.700 -0.336 0.000 2.380 124 N HA 0.043 4.783 4.740 0.001 0.000 0.255 124 N C 0.955 176.259 175.510 -0.343 0.000 1.158 124 N CA 0.751 53.603 53.050 -0.331 0.000 0.878 124 N CB 0.540 38.791 38.487 -0.393 0.000 1.138 124 N HN 0.576 nan 8.380 nan 0.000 0.509 125 S N -0.864 114.682 115.700 -0.256 0.000 2.522 125 S HA 0.010 4.480 4.470 0.001 0.000 0.227 125 S C 1.016 175.494 174.600 -0.204 0.000 0.986 125 S CA 0.604 58.661 58.200 -0.239 0.000 0.929 125 S CB 0.275 63.375 63.200 -0.168 0.000 0.769 125 S HN 0.001 nan 8.310 nan 0.000 0.529 126 D N 1.792 122.088 120.400 -0.173 0.000 2.201 126 D HA 0.101 4.741 4.640 0.001 0.000 0.209 126 D C 1.821 178.036 176.300 -0.143 0.000 0.961 126 D CA 0.821 54.742 54.000 -0.131 0.000 0.861 126 D CB -0.268 40.477 40.800 -0.092 0.000 0.997 126 D HN 0.412 nan 8.370 nan 0.000 0.486 127 K N 0.522 120.826 120.400 -0.161 0.000 2.032 127 K HA -0.090 4.231 4.320 0.001 0.000 0.209 127 K C 2.068 178.529 176.600 -0.231 0.000 1.048 127 K CA 0.942 57.147 56.287 -0.136 0.000 0.927 127 K CB -0.111 32.349 32.500 -0.067 0.000 0.712 127 K HN 0.079 nan 8.250 nan 0.000 0.441 128 I N 0.321 120.633 120.570 -0.431 0.000 2.315 128 I HA -0.225 3.945 4.170 0.001 0.000 0.248 128 I C 2.283 178.253 176.117 -0.244 0.000 1.117 128 I CA 1.054 62.068 61.300 -0.476 0.000 1.404 128 I CB -0.234 37.397 38.000 -0.614 0.000 1.071 128 I HN 0.238 nan 8.210 nan 0.000 0.419 129 A N -0.588 122.115 122.820 -0.196 0.000 2.014 129 A HA -0.171 4.149 4.320 0.001 0.000 0.218 129 A C 2.441 179.957 177.584 -0.113 0.000 1.163 129 A CA 1.866 53.822 52.037 -0.136 0.000 0.652 129 A CB -0.472 18.461 19.000 -0.113 0.000 0.808 129 A HN 0.391 nan 8.150 nan 0.000 0.449 130 S N -0.735 114.902 115.700 -0.105 0.000 2.425 130 S HA -0.053 4.417 4.470 0.001 0.000 0.225 130 S C 1.961 176.525 174.600 -0.061 0.000 1.024 130 S CA 1.179 59.335 58.200 -0.073 0.000 0.951 130 S CB -0.242 62.925 63.200 -0.056 0.000 0.796 130 S HN 0.568 nan 8.310 nan 0.000 0.498 131 K N 0.841 121.206 120.400 -0.059 0.000 2.057 131 K HA -0.000 4.320 4.320 0.001 0.000 0.207 131 K C 2.415 178.979 176.600 -0.059 0.000 1.049 131 K CA 1.521 57.791 56.287 -0.030 0.000 0.931 131 K CB -0.319 32.188 32.500 0.013 0.000 0.714 131 K HN 0.286 nan 8.250 nan 0.000 0.440 132 S N 1.323 116.964 115.700 -0.098 0.000 2.359 132 S HA -0.204 4.266 4.470 0.001 0.000 0.224 132 S C 1.679 176.170 174.600 -0.181 0.000 1.035 132 S CA 1.852 59.959 58.200 -0.153 0.000 1.018 132 S CB -0.368 62.724 63.200 -0.180 0.000 0.876 132 S HN 0.381 nan 8.310 nan 0.000 0.448 133 D N 0.642 120.958 120.400 -0.141 0.000 2.123 133 D HA -0.104 4.536 4.640 0.001 0.000 0.196 133 D C 1.903 178.147 176.300 -0.094 0.000 0.992 133 D CA 1.714 55.638 54.000 -0.126 0.000 0.833 133 D CB -0.313 40.435 40.800 -0.087 0.000 0.954 133 D HN 0.292 nan 8.370 nan 0.000 0.455 134 T N 0.101 114.616 114.554 -0.065 0.000 2.770 134 T HA -0.098 4.253 4.350 0.001 0.000 0.263 134 T C 1.822 176.508 174.700 -0.023 0.000 1.039 134 T CA 0.992 63.071 62.100 -0.035 0.000 1.142 134 T CB -0.474 68.381 68.868 -0.021 0.000 0.868 134 T HN 0.130 nan 8.240 nan 0.000 0.435 135 L N 1.766 122.973 121.223 -0.026 0.000 2.013 135 L HA -0.131 4.210 4.340 0.001 0.000 0.212 135 L C 2.511 179.412 176.870 0.052 0.000 1.073 135 L CA 1.973 56.820 54.840 0.012 0.000 0.753 135 L CB -0.526 41.540 42.059 0.011 0.000 0.890 135 L HN 0.106 nan 8.230 nan 0.000 0.432 136 R N -0.753 119.712 120.500 -0.058 0.000 2.091 136 R HA -0.190 4.151 4.340 0.001 0.000 0.238 136 R C 2.084 178.409 176.300 0.041 0.000 1.136 136 R CA 1.767 57.829 56.100 -0.064 0.000 0.959 136 R CB -0.329 29.743 30.300 -0.380 0.000 0.856 136 R HN 0.500 nan 8.270 nan 0.000 0.437 137 N N 0.849 119.548 118.700 -0.002 0.000 2.084 137 N HA -0.159 4.581 4.740 0.001 0.000 0.190 137 N C 1.896 177.426 175.510 0.033 0.000 1.030 137 N CA 1.360 54.419 53.050 0.016 0.000 0.849 137 N CB -0.292 38.195 38.487 -0.001 0.000 1.012 137 N HN 0.271 nan 8.380 nan 0.000 0.423 138 L N 0.463 121.705 121.223 0.031 0.000 2.046 138 L HA -0.120 4.220 4.340 0.001 0.000 0.208 138 L C 2.252 179.144 176.870 0.036 0.000 1.077 138 L CA 0.868 55.724 54.840 0.028 0.000 0.747 138 L CB -0.571 41.500 42.059 0.020 0.000 0.896 138 L HN -0.014 nan 8.230 nan 0.000 0.432 139 V N 0.238 120.192 119.914 0.066 0.000 2.343 139 V HA -0.283 3.838 4.120 0.001 0.000 0.247 139 V C 2.415 178.541 176.094 0.053 0.000 1.051 139 V CA 1.527 63.857 62.300 0.050 0.000 1.036 139 V CB -0.351 31.517 31.823 0.074 0.000 0.654 139 V HN 0.371 nan 8.190 nan 0.000 0.451 140 L N -0.526 120.750 121.223 0.090 0.000 2.265 140 L HA -0.193 4.148 4.340 0.001 0.000 0.215 140 L C 2.394 179.289 176.870 0.043 0.000 1.117 140 L CA 1.376 56.260 54.840 0.073 0.000 0.782 140 L CB -0.452 41.657 42.059 0.083 0.000 0.914 140 L HN 0.440 nan 8.230 nan 0.000 0.441 141 Q N -0.756 119.064 119.800 0.033 0.000 2.392 141 Q HA 0.093 4.434 4.340 0.001 0.000 0.203 141 Q C 1.509 177.517 176.000 0.014 0.000 0.917 141 Q CA 0.553 56.370 55.803 0.022 0.000 0.939 141 Q CB 0.596 29.344 28.738 0.018 0.000 1.063 141 Q HN 0.571 nan 8.270 nan 0.000 0.516 142 G N 1.309 110.115 108.800 0.011 0.000 2.195 142 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 142 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 142 G C 0.848 175.746 174.900 -0.002 0.000 0.984 142 G CA 0.409 45.510 45.100 0.001 0.000 0.633 142 G HN 0.273 nan 8.290 nan 0.000 0.525 143 K N -0.786 119.615 120.400 0.002 0.000 2.439 143 K HA 0.271 4.591 4.320 0.001 0.000 0.197 143 K C 1.060 177.657 176.600 -0.006 0.000 1.041 143 K CA 0.824 57.111 56.287 -0.001 0.000 0.970 143 K CB 0.201 32.703 32.500 0.003 0.000 0.773 143 K HN 0.525 nan 8.250 nan 0.000 0.479 144 M N 1.008 120.601 119.600 -0.011 0.000 2.446 144 M HA 0.126 4.606 4.480 0.001 0.000 0.294 144 M C -1.625 174.652 176.300 -0.039 0.000 1.158 144 M CA -0.725 54.562 55.300 -0.022 0.000 0.899 144 M CB 2.088 34.678 32.600 -0.017 0.000 1.687 144 M HN -0.165 nan 8.290 nan 0.000 0.455 145 Q N 1.806 121.580 119.800 -0.043 0.000 2.552 145 Q HA 0.723 5.063 4.340 0.001 0.000 0.289 145 Q C 0.390 176.357 176.000 -0.055 0.000 1.097 145 Q CA -0.143 55.630 55.803 -0.050 0.000 0.812 145 Q CB 1.424 30.141 28.738 -0.035 0.000 1.460 145 Q HN 1.067 nan 8.270 nan 0.000 0.452 146 G N 0.251 109.027 108.800 -0.040 0.000 2.195 146 G HA2 -0.286 3.675 3.960 0.001 0.000 0.246 146 G HA3 -0.286 3.675 3.960 0.001 0.000 0.246 146 G C 0.308 175.219 174.900 0.018 0.000 0.984 146 G CA 0.490 45.585 45.100 -0.009 0.000 0.633 146 G HN 0.974 nan 8.290 nan 0.000 0.525 147 T N -1.989 112.524 114.554 -0.068 0.000 2.884 147 T HA 0.598 4.948 4.350 0.001 0.000 0.277 147 T C 0.907 175.548 174.700 -0.098 0.000 0.976 147 T CA -0.129 61.892 62.100 -0.133 0.000 0.956 147 T CB 1.574 70.257 68.868 -0.308 0.000 1.113 147 T HN 0.634 nan 8.240 nan 0.000 0.554 148 C N 2.325 121.550 119.300 -0.125 0.000 2.679 148 C HA 0.230 4.690 4.460 0.001 0.000 0.417 148 C C 1.263 175.962 174.990 -0.485 0.000 1.302 148 C CA -0.222 58.703 59.018 -0.154 0.000 1.973 148 C CB -0.959 26.827 27.740 0.076 0.000 2.715 148 C HN 0.942 nan 8.230 nan 0.000 0.628 149 N N 2.115 120.687 118.700 -0.213 0.000 2.549 149 N HA 0.088 4.828 4.740 0.001 0.000 0.267 149 N C 0.575 176.039 175.510 -0.075 0.000 1.182 149 N CA -0.151 52.790 53.050 -0.182 0.000 1.019 149 N CB -0.209 38.241 38.487 -0.060 0.000 1.380 149 N HN 0.477 nan 8.380 nan 0.000 0.505 150 F N 0.947 120.922 119.950 0.041 0.000 2.126 150 F HA -0.150 4.377 4.527 0.001 0.000 0.299 150 F C 2.596 178.405 175.800 0.015 0.000 1.096 150 F CA 0.667 58.698 58.000 0.052 0.000 1.255 150 F CB -1.067 37.956 39.000 0.039 0.000 0.997 150 F HN 0.416 nan 8.300 nan 0.000 0.479 151 S N 0.088 115.892 115.700 0.173 0.000 2.383 151 S HA -0.156 4.314 4.470 0.001 0.000 0.229 151 S C 2.184 176.813 174.600 0.048 0.000 1.030 151 S CA 0.994 59.255 58.200 0.100 0.000 1.002 151 S CB -0.428 62.813 63.200 0.069 0.000 0.829 151 S HN 0.364 nan 8.310 nan 0.000 0.467 152 L N 0.652 121.890 121.223 0.024 0.000 2.049 152 L HA 0.033 4.373 4.340 0.001 0.000 0.203 152 L C 2.210 179.038 176.870 -0.070 0.000 1.074 152 L CA 1.247 56.073 54.840 -0.024 0.000 0.749 152 L CB -0.437 41.615 42.059 -0.012 0.000 0.907 152 L HN 0.370 nan 8.230 nan 0.000 0.439 153 L N -0.218 120.984 121.223 -0.034 0.000 2.081 153 L HA -0.275 4.065 4.340 0.001 0.000 0.212 153 L C 2.329 179.167 176.870 -0.053 0.000 1.080 153 L CA 1.467 56.268 54.840 -0.065 0.000 0.754 153 L CB -0.546 41.503 42.059 -0.017 0.000 0.893 153 L HN 0.335 nan 8.230 nan 0.000 0.433 154 E N -0.500 119.652 120.200 -0.079 0.000 2.338 154 E HA -0.223 4.128 4.350 0.001 0.000 0.197 154 E C 1.977 178.623 176.600 0.078 0.000 1.007 154 E CA 0.598 56.907 56.400 -0.152 0.000 0.849 154 E CB 0.119 29.641 29.700 -0.296 0.000 0.774 154 E HN 0.472 nan 8.360 nan 0.000 0.506 155 E N 0.363 120.580 120.200 0.028 0.000 2.190 155 E HA -0.091 4.259 4.350 0.001 0.000 0.191 155 E C 1.334 177.914 176.600 -0.033 0.000 0.978 155 E CA 0.609 57.015 56.400 0.011 0.000 0.839 155 E CB 0.391 30.077 29.700 -0.022 0.000 0.787 155 E HN -0.031 nan 8.360 nan 0.000 0.473 156 K N -0.277 120.058 120.400 -0.108 0.000 2.399 156 K HA -0.008 4.313 4.320 0.001 0.000 0.196 156 K C 1.821 178.452 176.600 0.052 0.000 1.103 156 K CA 0.246 56.411 56.287 -0.204 0.000 0.986 156 K CB -0.307 31.669 32.500 -0.873 0.000 0.952 156 K HN 0.303 nan 8.250 nan 0.000 0.541 157 Y N 1.307 121.591 120.300 -0.026 0.000 2.556 157 Y HA -0.020 4.530 4.550 0.001 0.000 0.290 157 Y C 1.740 177.765 175.900 0.209 0.000 1.149 157 Y CA 0.778 58.967 58.100 0.147 0.000 1.329 157 Y CB -0.296 38.199 38.460 0.058 0.000 0.975 157 Y HN -0.122 nan 8.280 nan 0.000 0.561 158 R N 0.563 120.812 120.500 -0.418 0.000 2.140 158 R HA 0.015 4.356 4.340 0.001 0.000 0.213 158 R C -0.039 176.221 176.300 -0.068 0.000 1.059 158 R CA 0.435 56.312 56.100 -0.371 0.000 1.000 158 R CB -0.068 29.962 30.300 -0.451 0.000 0.910 158 R HN 0.334 nan 8.270 nan 0.000 0.455 159 D N 0.500 120.910 120.400 0.016 0.000 2.400 159 D HA 0.127 4.768 4.640 0.001 0.000 0.238 159 D C -0.193 176.148 176.300 0.069 0.000 1.157 159 D CA 0.732 54.774 54.000 0.069 0.000 0.889 159 D CB 0.536 41.426 40.800 0.150 0.000 1.199 159 D HN -0.052 nan 8.370 nan 0.000 0.436 160 F N -1.018 118.761 119.950 -0.284 0.000 2.346 160 F HA 0.089 4.616 4.527 0.000 0.000 0.311 160 F C 0.071 175.734 175.800 -0.228 0.000 0.963 160 F CA -0.405 57.288 58.000 -0.511 0.000 0.836 160 F CB -0.535 38.117 39.000 -0.581 0.000 3.248 160 F HN 0.458 nan 8.300 nan 0.000 0.370 161 G N 5.223 113.406 108.800 -1.027 0.000 2.280 161 G HA2 0.249 4.209 3.960 0.001 0.000 0.273 161 G HA3 0.249 4.209 3.960 0.001 0.000 0.273 161 G C -0.277 174.475 174.900 -0.246 0.000 0.778 161 G CA 0.236 45.023 45.100 -0.522 0.000 1.067 161 G HN 0.620 nan 8.290 nan 0.000 0.325 162 K N 0.000 120.317 120.400 -0.138 0.000 2.780 162 K HA 0.000 4.320 4.320 0.001 0.000 0.191 162 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 162 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543