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_X 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 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 K N 0.793 121.124 120.400 -0.117 0.000 2.522 2 K HA 0.733 5.044 4.320 -0.016 0.000 0.275 2 K C -1.739 174.698 176.600 -0.273 0.000 1.006 2 K CA -0.787 55.331 56.287 -0.281 0.000 0.890 2 K CB 2.440 34.807 32.500 -0.222 0.000 1.475 2 K HN 0.364 nan 8.250 nan 0.000 0.441 3 F N 1.256 121.145 119.950 -0.103 0.000 2.396 3 F HA 0.374 4.893 4.527 -0.014 0.000 0.343 3 F C -0.058 175.662 175.800 -0.134 0.000 1.104 3 F CA 0.059 58.049 58.000 -0.018 0.000 1.161 3 F CB 0.408 39.379 39.000 -0.049 0.000 1.146 3 F HN 0.298 nan 8.300 nan 0.000 0.522 4 Y N -0.541 119.945 120.300 0.309 0.000 2.605 4 Y HA 0.600 5.138 4.550 -0.019 0.000 0.343 4 Y C 0.196 176.244 175.900 0.247 0.000 1.036 4 Y CA -1.016 57.210 58.100 0.211 0.000 1.065 4 Y CB 2.317 40.859 38.460 0.137 0.000 1.288 4 Y HN 0.588 nan 8.280 nan 0.000 0.481 5 T N -0.801 113.954 114.554 0.334 0.000 2.930 5 T HA 0.833 5.173 4.350 -0.016 0.000 0.290 5 T C -0.996 173.777 174.700 0.123 0.000 1.052 5 T CA -0.771 61.484 62.100 0.260 0.000 1.017 5 T CB 1.590 70.577 68.868 0.197 0.000 1.137 5 T HN 0.447 nan 8.240 nan 0.000 0.511 6 I N 1.987 122.583 120.570 0.042 0.000 2.498 6 I HA 0.357 4.517 4.170 -0.016 0.000 0.290 6 I C 0.565 176.715 176.117 0.054 0.000 1.032 6 I CA -1.083 60.186 61.300 -0.052 0.000 1.073 6 I CB 2.350 40.177 38.000 -0.288 0.000 1.251 6 I HN 0.953 nan 8.210 nan 0.000 0.426 7 S N 3.342 119.083 115.700 0.067 0.000 2.558 7 S HA 0.031 4.491 4.470 -0.016 0.000 0.291 7 S C 1.025 175.716 174.600 0.152 0.000 1.306 7 S CA -0.344 57.926 58.200 0.116 0.000 1.056 7 S CB 1.063 64.341 63.200 0.129 0.000 0.836 7 S HN 0.667 nan 8.310 nan 0.000 0.504 8 S N 3.412 119.197 115.700 0.142 0.000 2.382 8 S HA -0.115 4.346 4.470 -0.016 0.000 0.228 8 S C 1.646 176.342 174.600 0.159 0.000 1.027 8 S CA 1.592 59.875 58.200 0.138 0.000 0.991 8 S CB -0.349 62.920 63.200 0.114 0.000 0.823 8 S HN 0.844 nan 8.310 nan 0.000 0.469 9 K N 0.558 121.080 120.400 0.204 0.000 2.155 9 K HA 0.013 4.323 4.320 -0.016 0.000 0.203 9 K C 1.710 178.532 176.600 0.370 0.000 1.052 9 K CA 0.815 57.266 56.287 0.273 0.000 0.948 9 K CB -0.538 32.137 32.500 0.292 0.000 0.728 9 K HN 0.437 nan 8.250 nan 0.000 0.448 10 Y N 1.040 121.412 120.300 0.121 0.000 2.243 10 Y HA -0.035 4.505 4.550 -0.017 0.000 0.293 10 Y C 1.656 177.541 175.900 -0.024 0.000 1.124 10 Y CA 0.933 58.930 58.100 -0.172 0.000 1.159 10 Y CB 0.064 38.309 38.460 -0.360 0.000 1.008 10 Y HN -0.133 nan 8.280 nan 0.000 0.527 11 I N 0.764 121.340 120.570 0.010 0.000 2.179 11 I HA -0.287 3.874 4.170 -0.016 0.000 0.242 11 I C 2.176 178.275 176.117 -0.031 0.000 1.088 11 I CA 1.656 62.931 61.300 -0.040 0.000 1.357 11 I CB -1.263 36.779 38.000 0.069 0.000 1.051 11 I HN 0.371 nan 8.210 nan 0.000 0.409 12 E N -0.248 119.982 120.200 0.051 0.000 2.085 12 E HA -0.291 4.050 4.350 -0.016 0.000 0.194 12 E C 2.191 178.827 176.600 0.061 0.000 0.994 12 E CA 1.584 58.020 56.400 0.061 0.000 0.801 12 E CB -0.377 29.386 29.700 0.105 0.000 0.743 12 E HN 0.505 nan 8.360 nan 0.000 0.453 13 Y N 1.458 121.757 120.300 -0.002 0.000 2.114 13 Y HA -0.211 4.329 4.550 -0.016 0.000 0.284 13 Y C 1.951 177.866 175.900 0.024 0.000 1.143 13 Y CA 1.486 59.617 58.100 0.051 0.000 1.135 13 Y CB -0.346 38.226 38.460 0.187 0.000 0.980 13 Y HN -0.069 nan 8.280 nan 0.000 0.499 14 L N 0.148 121.215 121.223 -0.259 0.000 2.083 14 L HA -0.235 4.095 4.340 -0.016 0.000 0.209 14 L C 2.473 179.274 176.870 -0.114 0.000 1.083 14 L CA 1.683 56.391 54.840 -0.220 0.000 0.752 14 L CB -0.609 41.300 42.059 -0.249 0.000 0.899 14 L HN 0.127 nan 8.230 nan 0.000 0.433 15 K N 0.182 120.513 120.400 -0.115 0.000 2.218 15 K HA -0.223 4.088 4.320 -0.016 0.000 0.205 15 K C 1.926 178.441 176.600 -0.140 0.000 1.046 15 K CA 1.373 57.606 56.287 -0.089 0.000 0.933 15 K CB -0.063 32.401 32.500 -0.061 0.000 0.728 15 K HN 0.387 nan 8.250 nan 0.000 0.454 16 E N -0.711 119.337 120.200 -0.253 0.000 2.160 16 E HA -0.180 4.160 4.350 -0.016 0.000 0.195 16 E C 1.469 177.759 176.600 -0.517 0.000 0.991 16 E CA 1.202 57.344 56.400 -0.430 0.000 0.810 16 E CB -0.015 29.296 29.700 -0.649 0.000 0.742 16 E HN 0.303 nan 8.360 nan 0.000 0.466 17 F N -0.092 119.742 119.950 -0.194 0.000 2.437 17 F HA 0.130 4.648 4.527 -0.016 0.000 0.288 17 F C 0.811 176.551 175.800 -0.100 0.000 1.085 17 F CA 0.070 57.984 58.000 -0.143 0.000 1.430 17 F CB 0.592 39.492 39.000 -0.166 0.000 1.120 17 F HN -0.195 nan 8.300 nan 0.000 0.556 18 D N -0.164 120.282 120.400 0.077 0.000 2.473 18 D HA 0.120 4.751 4.640 -0.016 0.000 0.253 18 D C -0.249 176.041 176.300 -0.018 0.000 1.233 18 D CA -0.490 53.525 54.000 0.025 0.000 0.908 18 D CB 0.808 41.627 40.800 0.032 0.000 1.170 18 D HN 0.231 nan 8.370 nan 0.000 0.558 19 D N 1.986 122.365 120.400 -0.035 0.000 2.392 19 D HA -0.091 4.540 4.640 -0.016 0.000 0.228 19 D C 0.976 177.230 176.300 -0.076 0.000 1.003 19 D CA 0.767 54.734 54.000 -0.055 0.000 0.917 19 D CB 0.296 41.063 40.800 -0.054 0.000 0.890 19 D HN 0.235 nan 8.370 nan 0.000 0.532 20 K N 0.119 120.475 120.400 -0.074 0.000 2.379 20 K HA 0.105 4.416 4.320 -0.016 0.000 0.194 20 K C 0.015 176.510 176.600 -0.176 0.000 1.031 20 K CA -0.156 56.038 56.287 -0.155 0.000 1.037 20 K CB 0.679 33.133 32.500 -0.077 0.000 0.824 20 K HN 0.065 nan 8.250 nan 0.000 0.516 21 V N 4.283 124.171 119.914 -0.044 0.000 2.681 21 V HA -0.081 4.030 4.120 -0.016 0.000 0.306 21 V C -2.192 173.900 176.094 -0.002 0.000 1.077 21 V CA -0.702 61.612 62.300 0.024 0.000 1.224 21 V CB -0.128 31.709 31.823 0.022 0.000 0.879 21 V HN 0.128 nan 8.190 nan 0.000 0.494 22 P HA 0.104 nan 4.420 nan 0.000 0.268 22 P C -0.413 176.971 177.300 0.141 0.000 1.205 22 P CA -0.299 62.850 63.100 0.083 0.000 0.771 22 P CB 0.298 32.122 31.700 0.206 0.000 0.858 23 N N 0.854 119.619 118.700 0.108 0.000 2.395 23 N HA -0.007 4.723 4.740 -0.016 0.000 0.246 23 N C 1.111 176.770 175.510 0.248 0.000 1.246 23 N CA 0.277 53.407 53.050 0.134 0.000 0.879 23 N CB 0.267 38.810 38.487 0.093 0.000 1.098 23 N HN 0.348 nan 8.380 nan 0.000 0.444 24 S N 0.449 116.278 115.700 0.215 0.000 2.591 24 S HA 0.055 4.515 4.470 -0.016 0.000 0.235 24 S C -0.001 174.741 174.600 0.236 0.000 1.074 24 S CA 0.051 58.417 58.200 0.276 0.000 0.925 24 S CB 0.189 63.519 63.200 0.217 0.000 0.818 24 S HN 0.457 nan 8.310 nan 0.000 0.535 25 E N 2.606 122.861 120.200 0.092 0.000 2.259 25 E HA 0.432 4.773 4.350 -0.016 0.000 0.281 25 E C -1.092 175.378 176.600 -0.216 0.000 1.027 25 E CA 0.017 56.412 56.400 -0.008 0.000 0.838 25 E CB 1.126 30.823 29.700 -0.004 0.000 1.066 25 E HN 0.381 nan 8.360 nan 0.000 0.401 26 D N 2.966 123.136 120.400 -0.382 0.000 2.787 26 D HA 0.162 4.792 4.640 -0.016 0.000 0.215 26 D C -2.293 173.780 176.300 -0.379 0.000 1.246 26 D CA -1.437 52.198 54.000 -0.609 0.000 0.798 26 D CB 2.138 42.081 40.800 -1.429 0.000 1.649 26 D HN -0.040 nan 8.370 nan 0.000 0.507 27 P HA 0.061 nan 4.420 nan 0.000 0.225 27 P C 1.034 178.299 177.300 -0.059 0.000 1.156 27 P CA 0.785 63.824 63.100 -0.101 0.000 0.787 27 P CB 0.378 32.032 31.700 -0.076 0.000 0.802 28 T N -2.613 111.894 114.554 -0.077 0.000 2.985 28 T HA -0.060 4.281 4.350 -0.016 0.000 0.266 28 T C 0.502 175.300 174.700 0.163 0.000 1.076 28 T CA 0.490 62.611 62.100 0.034 0.000 1.135 28 T CB -0.654 68.248 68.868 0.058 0.000 0.890 28 T HN -0.050 nan 8.240 nan 0.000 0.480 29 Y N 3.208 123.496 120.300 -0.020 0.000 2.650 29 Y HA 0.129 4.671 4.550 -0.013 0.000 0.331 29 Y C 1.609 177.475 175.900 -0.057 0.000 1.165 29 Y CA -1.170 56.909 58.100 -0.035 0.000 1.473 29 Y CB -0.086 38.363 38.460 -0.019 0.000 1.224 29 Y HN 0.297 nan 8.280 nan 0.000 0.533 30 Q N 1.988 121.816 119.800 0.047 0.000 2.134 30 Q HA 0.027 4.358 4.340 -0.016 0.000 0.195 30 Q C 0.001 175.935 176.000 -0.110 0.000 0.958 30 Q CA 0.691 56.466 55.803 -0.046 0.000 0.840 30 Q CB 0.302 28.981 28.738 -0.099 0.000 0.918 30 Q HN 0.615 nan 8.270 nan 0.000 0.467 31 N N 1.260 119.826 118.700 -0.223 0.000 2.443 31 N HA 0.352 5.083 4.740 -0.016 0.000 0.293 31 N C -2.640 172.797 175.510 -0.121 0.000 1.159 31 N CA -1.419 51.478 53.050 -0.256 0.000 0.904 31 N CB 0.957 39.067 38.487 -0.629 0.000 1.214 31 N HN -0.112 nan 8.380 nan 0.000 0.513 32 P HA 0.025 nan 4.420 nan 0.000 0.266 32 P C -0.282 177.030 177.300 0.020 0.000 1.195 32 P CA 0.030 63.167 63.100 0.062 0.000 0.768 32 P CB 0.591 32.349 31.700 0.097 0.000 0.838 33 K N 2.068 122.493 120.400 0.042 0.000 2.453 33 K HA 0.327 4.638 4.320 -0.016 0.000 0.280 33 K C -0.393 176.291 176.600 0.139 0.000 1.045 33 K CA -0.076 56.192 56.287 -0.032 0.000 1.059 33 K CB -0.135 32.385 32.500 0.033 0.000 0.901 33 K HN 0.515 nan 8.250 nan 0.000 0.475 34 A N 4.990 127.843 122.820 0.054 0.000 2.305 34 A HA 0.578 4.888 4.320 -0.016 0.000 0.322 34 A C -1.103 176.574 177.584 0.155 0.000 1.187 34 A CA -0.669 51.484 52.037 0.193 0.000 0.825 34 A CB 0.279 19.343 19.000 0.105 0.000 1.164 34 A HN 0.678 nan 8.150 nan 0.000 0.498 35 F N 0.937 121.037 119.950 0.251 0.000 2.507 35 F HA 0.586 5.103 4.527 -0.016 0.000 0.327 35 F C 0.128 176.116 175.800 0.313 0.000 1.068 35 F CA -0.719 57.430 58.000 0.249 0.000 0.965 35 F CB 1.830 40.953 39.000 0.205 0.000 1.192 35 F HN 0.442 nan 8.300 nan 0.000 0.476 36 I N 1.162 121.964 120.570 0.387 0.000 2.437 36 I HA 0.527 4.688 4.170 -0.016 0.000 0.298 36 I C 0.095 176.341 176.117 0.216 0.000 0.984 36 I CA -0.506 60.947 61.300 0.254 0.000 1.214 36 I CB 1.421 39.501 38.000 0.132 0.000 1.365 36 I HN 0.537 nan 8.210 nan 0.000 0.469 37 G N 8.013 116.932 108.800 0.199 0.000 2.393 37 G HA2 0.496 4.446 3.960 -0.016 0.000 0.311 37 G HA3 0.496 4.446 3.960 -0.016 0.000 0.311 37 G C -0.211 174.739 174.900 0.084 0.000 1.067 37 G CA -0.364 44.894 45.100 0.262 0.000 1.000 37 G HN 0.665 nan 8.290 nan 0.000 0.422 38 I N 2.334 122.890 120.570 -0.023 0.000 7.907 38 I HA -0.180 3.980 4.170 -0.016 0.000 0.126 38 I C 1.080 177.193 176.117 -0.007 0.000 1.799 38 I CA 0.170 61.457 61.300 -0.022 0.000 2.135 38 I CB -1.433 36.554 38.000 -0.021 0.000 3.645 38 I HN 0.354 nan 8.210 nan 0.000 0.198 39 V N 6.321 126.239 119.914 0.006 0.000 3.354 39 V HA 0.276 4.386 4.120 -0.016 0.000 0.258 39 V C 0.717 176.781 176.094 -0.051 0.000 1.159 39 V CA 1.021 63.305 62.300 -0.027 0.000 1.125 39 V CB 0.686 32.506 31.823 -0.005 0.000 0.774 39 V HN 0.561 nan 8.190 nan 0.000 0.464 40 L N 0.540 121.756 121.223 -0.012 0.000 2.705 40 L HA 0.458 4.788 4.340 -0.016 0.000 0.260 40 L C -1.535 175.370 176.870 0.058 0.000 0.921 40 L CA -0.361 54.462 54.840 -0.028 0.000 0.948 40 L CB 2.002 43.976 42.059 -0.142 0.000 1.427 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 E N 5.908 126.124 120.200 0.027 0.000 2.220 41 E HA 0.577 4.918 4.350 -0.016 0.000 0.256 41 E C -1.856 174.760 176.600 0.027 0.000 0.881 41 E CA -0.465 55.962 56.400 0.046 0.000 0.766 41 E CB 2.036 31.743 29.700 0.012 0.000 1.187 41 E HN 0.613 nan 8.360 nan 0.000 0.419 42 I N 3.499 124.103 120.570 0.057 0.000 2.692 42 I HA 0.136 4.297 4.170 -0.016 0.000 0.293 42 I C -0.558 175.542 176.117 -0.028 0.000 1.200 42 I CA -0.292 61.021 61.300 0.021 0.000 1.036 42 I CB 1.532 39.549 38.000 0.029 0.000 1.258 42 I HN 0.739 nan 8.210 nan 0.000 0.421 43 Q N 5.043 124.794 119.800 -0.082 0.000 2.457 43 Q HA -0.252 4.078 4.340 -0.016 0.000 0.283 43 Q C 0.895 176.637 176.000 -0.430 0.000 1.234 43 Q CA 0.960 56.653 55.803 -0.182 0.000 0.877 43 Q CB -1.628 27.044 28.738 -0.111 0.000 1.250 43 Q HN 1.312 nan 8.270 nan 0.000 0.481 44 G N -0.976 107.658 108.800 -0.276 0.000 2.199 44 G HA2 -0.275 3.676 3.960 -0.016 0.000 0.254 44 G HA3 -0.275 3.676 3.960 -0.016 0.000 0.254 44 G C -0.098 174.699 174.900 -0.173 0.000 0.982 44 G CA 0.345 45.302 45.100 -0.239 0.000 0.632 44 G HN 0.539 nan 8.290 nan 0.000 0.529 45 H N 0.758 119.860 119.070 0.055 0.000 2.473 45 H HA 0.591 5.137 4.556 -0.017 0.000 0.327 45 H C 0.165 175.463 175.328 -0.050 0.000 1.105 45 H CA -0.148 55.892 56.048 -0.014 0.000 1.280 45 H CB 1.103 30.824 29.762 -0.068 0.000 1.450 45 H HN 0.281 nan 8.280 nan 0.000 0.492 46 K N 3.023 123.404 120.400 -0.031 0.000 2.358 46 K HA 0.311 4.622 4.320 -0.016 0.000 0.260 46 K C -0.995 175.490 176.600 -0.192 0.000 0.956 46 K CA -0.509 55.745 56.287 -0.053 0.000 0.834 46 K CB 1.553 34.012 32.500 -0.068 0.000 1.102 46 K HN 0.436 nan 8.250 nan 0.000 0.431 47 Y N 2.346 122.583 120.300 -0.105 0.000 2.342 47 Y HA 0.377 4.919 4.550 -0.014 0.000 0.334 47 Y C 0.073 175.925 175.900 -0.079 0.000 1.067 47 Y CA -0.775 57.256 58.100 -0.114 0.000 1.128 47 Y CB 1.177 39.550 38.460 -0.146 0.000 1.200 47 Y HN 0.244 nan 8.280 nan 0.000 0.464 48 L N 3.024 124.302 121.223 0.091 0.000 2.334 48 L HA 0.879 5.210 4.340 -0.016 0.000 0.273 48 L C -0.461 176.621 176.870 0.353 0.000 1.013 48 L CA -1.130 53.802 54.840 0.154 0.000 0.816 48 L CB 1.783 43.869 42.059 0.045 0.000 1.278 48 L HN 0.669 nan 8.230 nan 0.000 0.431 49 A N 3.106 126.147 122.820 0.368 0.000 2.371 49 A HA 0.816 5.127 4.320 -0.016 0.000 0.311 49 A C -2.674 175.028 177.584 0.196 0.000 1.068 49 A CA -1.609 50.614 52.037 0.310 0.000 0.744 49 A CB 1.443 20.547 19.000 0.173 0.000 1.239 49 A HN 0.362 nan 8.150 nan 0.000 0.435 50 P HA 0.339 nan 4.420 nan 0.000 0.276 50 P C -0.702 176.496 177.300 -0.169 0.000 1.230 50 P CA -0.077 62.702 63.100 -0.535 0.000 0.776 50 P CB 0.811 32.259 31.700 -0.419 0.000 0.888 51 L N 2.524 123.652 121.223 -0.158 0.000 2.418 51 L HA 0.524 4.855 4.340 -0.016 0.000 0.265 51 L C 1.212 178.060 176.870 -0.036 0.000 1.143 51 L CA 0.770 55.599 54.840 -0.018 0.000 0.809 51 L CB 0.798 42.881 42.059 0.041 0.000 1.124 51 L HN 0.415 nan 8.230 nan 0.000 0.456 52 T N 0.581 115.149 114.554 0.023 0.000 2.993 52 T HA 0.457 4.797 4.350 -0.016 0.000 0.312 52 T C -0.372 174.367 174.700 0.065 0.000 1.115 52 T CA -0.520 61.605 62.100 0.042 0.000 1.027 52 T CB 0.979 69.921 68.868 0.123 0.000 1.116 52 T HN 0.756 nan 8.240 nan 0.000 0.464 53 S N 5.428 121.145 115.700 0.029 0.000 2.589 53 S HA 0.511 4.972 4.470 -0.016 0.000 0.265 53 S C -2.417 172.197 174.600 0.022 0.000 1.342 53 S CA -0.887 57.324 58.200 0.018 0.000 1.005 53 S CB 0.109 63.299 63.200 -0.017 0.000 0.909 53 S HN 0.649 nan 8.310 nan 0.000 0.555 54 P HA 0.369 nan 4.420 nan 0.000 0.271 54 P C -0.864 176.150 177.300 -0.476 0.000 1.216 54 P CA -0.242 62.762 63.100 -0.161 0.000 0.776 54 P CB 0.450 32.102 31.700 -0.080 0.000 0.881 55 K N 1.771 121.478 120.400 -1.155 0.000 2.346 55 K HA 0.307 4.618 4.320 -0.016 0.000 0.238 55 K C 1.353 177.523 176.600 -0.716 0.000 1.039 55 K CA -0.657 55.108 56.287 -0.871 0.000 0.861 55 K CB 0.661 32.552 32.500 -1.014 0.000 1.278 55 K HN 0.035 nan 8.250 nan 0.000 0.460 56 K N 0.597 120.778 120.400 -0.365 0.000 2.057 56 K HA -0.098 4.212 4.320 -0.016 0.000 0.206 56 K C 1.400 177.942 176.600 -0.097 0.000 1.050 56 K CA 1.538 57.730 56.287 -0.159 0.000 0.935 56 K CB -0.381 32.110 32.500 -0.014 0.000 0.715 56 K HN 0.723 nan 8.250 nan 0.000 0.439 57 W N 1.206 122.484 121.300 -0.037 0.000 2.961 57 W HA 0.050 4.700 4.660 -0.016 0.000 0.240 57 W C 0.556 177.157 176.519 0.137 0.000 1.305 57 W CA 0.236 57.606 57.345 0.043 0.000 1.465 57 W CB -1.128 28.365 29.460 0.056 0.000 1.135 57 W HN 0.225 nan 8.180 nan 0.000 0.688 58 H N 1.214 120.022 119.070 -0.436 0.000 2.423 58 H HA -0.116 4.433 4.556 -0.011 0.000 0.297 58 H C 1.699 176.962 175.328 -0.108 0.000 1.075 58 H CA 1.227 57.039 56.048 -0.393 0.000 1.342 58 H CB 0.082 29.554 29.762 -0.483 0.000 1.395 58 H HN 0.090 nan 8.280 nan 0.000 0.530 59 N N 0.827 119.563 118.700 0.059 0.000 2.364 59 N HA -0.126 4.605 4.740 -0.016 0.000 0.183 59 N C 0.976 176.525 175.510 0.065 0.000 1.022 59 N CA 0.876 53.949 53.050 0.039 0.000 0.883 59 N CB -0.302 38.197 38.487 0.020 0.000 0.965 59 N HN 0.568 nan 8.380 nan 0.000 0.438 60 N N -0.205 118.572 118.700 0.127 0.000 2.424 60 N HA 0.002 4.732 4.740 -0.016 0.000 0.178 60 N C 0.130 175.714 175.510 0.124 0.000 1.060 60 N CA -0.137 52.990 53.050 0.128 0.000 0.901 60 N CB 0.774 39.361 38.487 0.167 0.000 0.979 60 N HN -0.066 nan 8.380 nan 0.000 0.451 61 V N 3.023 123.023 119.914 0.145 0.000 2.508 61 V HA 0.044 4.155 4.120 -0.016 0.000 0.281 61 V C -0.279 175.843 176.094 0.046 0.000 1.041 61 V CA -0.487 61.883 62.300 0.116 0.000 1.016 61 V CB 0.484 32.397 31.823 0.149 0.000 0.984 61 V HN 0.077 nan 8.190 nan 0.000 0.478 62 K N 4.674 125.097 120.400 0.038 0.000 2.295 62 K HA 0.131 4.441 4.320 -0.016 0.000 0.270 62 K C 0.821 177.423 176.600 0.003 0.000 1.011 62 K CA -0.208 56.090 56.287 0.018 0.000 0.953 62 K CB 0.834 33.347 32.500 0.021 0.000 0.956 62 K HN 0.718 nan 8.250 nan 0.000 0.477 63 E N 1.227 121.422 120.200 -0.009 0.000 2.331 63 E HA -0.154 4.186 4.350 -0.016 0.000 0.199 63 E C 1.181 177.785 176.600 0.007 0.000 1.008 63 E CA 1.422 57.809 56.400 -0.022 0.000 0.843 63 E CB 0.067 29.758 29.700 -0.014 0.000 0.761 63 E HN 0.629 nan 8.360 nan 0.000 0.507 64 S N -1.415 114.297 115.700 0.020 0.000 2.575 64 S HA 0.126 4.586 4.470 -0.016 0.000 0.215 64 S C 0.926 175.547 174.600 0.036 0.000 0.966 64 S CA -0.035 58.185 58.200 0.033 0.000 0.911 64 S CB 0.083 63.298 63.200 0.026 0.000 0.780 64 S HN 0.097 nan 8.310 nan 0.000 0.514 65 S N 1.006 116.725 115.700 0.032 0.000 2.549 65 S HA 0.227 4.687 4.470 -0.016 0.000 0.286 65 S C 0.806 175.432 174.600 0.043 0.000 1.314 65 S CA -0.598 57.622 58.200 0.034 0.000 1.062 65 S CB 0.311 63.532 63.200 0.035 0.000 0.865 65 S HN 0.347 nan 8.310 nan 0.000 0.498 66 L N 4.845 126.087 121.223 0.032 0.000 2.554 66 L HA 0.188 4.519 4.340 -0.016 0.000 0.226 66 L C 2.226 179.110 176.870 0.023 0.000 1.137 66 L CA 1.238 56.096 54.840 0.030 0.000 0.863 66 L CB -0.699 41.371 42.059 0.018 0.000 0.985 66 L HN 0.713 nan 8.230 nan 0.000 0.451 67 S N -2.086 113.621 115.700 0.013 0.000 2.486 67 S HA 0.096 4.557 4.470 -0.016 0.000 0.220 67 S C 0.592 175.192 174.600 -0.001 0.000 1.011 67 S CA -0.027 58.160 58.200 -0.021 0.000 0.921 67 S CB 0.124 63.296 63.200 -0.047 0.000 0.785 67 S HN 0.383 nan 8.310 nan 0.000 0.517 68 C N 0.736 120.061 119.300 0.042 0.000 2.797 68 C HA 0.634 5.084 4.460 -0.016 0.000 0.306 68 C C -0.884 174.178 174.990 0.119 0.000 1.207 68 C CA -1.348 57.703 59.018 0.055 0.000 1.507 68 C CB 0.689 28.432 27.740 0.005 0.000 2.028 68 C HN 0.461 nan 8.230 nan 0.000 0.475 69 F N 3.039 122.985 119.950 -0.006 0.000 2.325 69 F HA 0.408 4.842 4.527 -0.155 0.000 0.369 69 F C 0.479 176.296 175.800 0.028 0.000 1.095 69 F CA -0.373 57.641 58.000 0.022 0.000 1.082 69 F CB 0.410 39.430 39.000 0.032 0.000 1.289 69 F HN 0.514 nan 8.300 nan 0.000 0.462 70 K N 5.440 125.606 120.400 -0.390 0.000 2.448 70 K HA 0.227 4.537 4.320 -0.016 0.000 0.278 70 K C -1.021 175.387 176.600 -0.320 0.000 1.009 70 K CA -0.271 55.835 56.287 -0.302 0.000 0.995 70 K CB 0.667 33.023 32.500 -0.241 0.000 0.917 70 K HN 0.387 nan 8.250 nan 0.000 0.481 71 L N 3.324 124.443 121.223 -0.173 0.000 2.329 71 L HA 0.392 4.723 4.340 -0.016 0.000 0.279 71 L C -0.314 176.304 176.870 -0.420 0.000 1.014 71 L CA -0.318 54.374 54.840 -0.246 0.000 0.814 71 L CB 1.017 43.073 42.059 -0.006 0.000 1.257 71 L HN 0.791 nan 8.230 nan 0.000 0.424 72 H N -0.851 117.654 119.070 -0.943 0.000 3.017 72 H HA 0.487 5.038 4.556 -0.008 0.000 0.346 72 H C -0.855 174.081 175.328 -0.653 0.000 1.286 72 H CA -1.028 54.642 56.048 -0.630 0.000 1.120 72 H CB 0.790 30.277 29.762 -0.458 0.000 1.860 72 H HN 0.537 nan 8.280 nan 0.000 0.542 73 E N 0.957 121.081 120.200 -0.127 0.000 2.414 73 E HA -0.010 4.330 4.350 -0.016 0.000 0.263 73 E C -0.683 175.960 176.600 0.070 0.000 1.000 73 E CA -0.335 56.046 56.400 -0.032 0.000 0.914 73 E CB 0.323 30.038 29.700 0.025 0.000 0.948 73 E HN 0.628 nan 8.360 nan 0.000 0.444 74 N N 2.576 121.356 118.700 0.134 0.000 2.332 74 N HA 0.002 4.732 4.740 -0.016 0.000 0.274 74 N C 0.554 176.167 175.510 0.172 0.000 1.351 74 N CA 1.475 54.656 53.050 0.218 0.000 0.875 74 N CB 0.247 38.847 38.487 0.188 0.000 1.140 74 N HN 0.753 nan 8.380 nan 0.000 0.489 75 G N 1.338 110.265 108.800 0.212 0.000 2.168 75 G HA2 -0.249 3.701 3.960 -0.016 0.000 0.257 75 G HA3 -0.249 3.701 3.960 -0.016 0.000 0.257 75 G C -0.107 174.841 174.900 0.081 0.000 0.997 75 G CA 0.313 45.494 45.100 0.134 0.000 0.708 75 G HN 0.499 nan 8.290 nan 0.000 0.520 76 V N -0.524 119.443 119.914 0.088 0.000 2.462 76 V HA 0.237 4.348 4.120 -0.016 0.000 0.257 76 V C -1.041 175.017 176.094 -0.060 0.000 0.944 76 V CA -0.478 61.830 62.300 0.014 0.000 0.903 76 V CB 1.603 33.437 31.823 0.020 0.000 1.128 76 V HN 0.052 nan 8.190 nan 0.000 0.486 77 P HA -0.173 nan 4.420 nan 0.000 0.221 77 P C 1.558 178.662 177.300 -0.327 0.000 1.145 77 P CA 1.147 63.926 63.100 -0.534 0.000 0.795 77 P CB 0.334 31.779 31.700 -0.426 0.000 0.775 78 E N -0.943 119.156 120.200 -0.169 0.000 2.481 78 E HA -0.103 4.237 4.350 -0.016 0.000 0.195 78 E C 0.453 177.003 176.600 -0.083 0.000 1.047 78 E CA 0.496 56.827 56.400 -0.114 0.000 0.867 78 E CB -0.855 28.799 29.700 -0.078 0.000 0.858 78 E HN 0.096 nan 8.360 nan 0.000 0.513 79 N N 2.670 121.328 118.700 -0.071 0.000 3.188 79 N HA -0.016 4.714 4.740 -0.016 0.000 0.279 79 N C -0.551 174.935 175.510 -0.041 0.000 1.213 79 N CA -0.144 52.880 53.050 -0.042 0.000 1.138 79 N CB 0.017 38.492 38.487 -0.020 0.000 1.417 79 N HN 0.033 nan 8.380 nan 0.000 0.526 80 Q N 1.025 120.794 119.800 -0.053 0.000 2.349 80 Q HA -0.008 4.323 4.340 -0.016 0.000 0.287 80 Q C 0.033 176.007 176.000 -0.043 0.000 1.044 80 Q CA 0.258 56.031 55.803 -0.050 0.000 0.918 80 Q CB 1.114 29.821 28.738 -0.052 0.000 1.242 80 Q HN 0.386 nan 8.270 nan 0.000 0.405 81 L N 1.605 122.794 121.223 -0.056 0.000 3.288 81 L HA 0.272 4.602 4.340 -0.016 0.000 0.293 81 L C 0.646 177.503 176.870 -0.022 0.000 1.294 81 L CA 0.834 55.648 54.840 -0.043 0.000 1.006 81 L CB 0.212 42.234 42.059 -0.061 0.000 1.407 81 L HN 0.922 nan 8.230 nan 0.000 0.592 82 G N 0.547 109.340 108.800 -0.012 0.000 2.593 82 G HA2 -0.035 3.916 3.960 -0.016 0.000 0.237 82 G HA3 -0.035 3.916 3.960 -0.016 0.000 0.237 82 G C -0.960 173.911 174.900 -0.048 0.000 1.312 82 G CA -0.086 45.022 45.100 0.014 0.000 0.896 82 G HN 0.600 nan 8.290 nan 0.000 0.574 83 L N -3.216 117.977 121.223 -0.050 0.000 2.540 83 L HA 0.846 5.176 4.340 -0.016 0.000 0.256 83 L C -0.239 176.653 176.870 0.036 0.000 1.001 83 L CA -1.316 53.489 54.840 -0.060 0.000 0.843 83 L CB 1.451 43.361 42.059 -0.248 0.000 1.436 83 L HN 0.794 nan 8.230 nan 0.000 0.410 84 I N 2.082 122.722 120.570 0.117 0.000 2.322 84 I HA 0.248 4.408 4.170 -0.016 0.000 0.292 84 I C 0.141 176.318 176.117 0.101 0.000 1.060 84 I CA -0.082 61.296 61.300 0.131 0.000 1.309 84 I CB 0.661 38.769 38.000 0.180 0.000 1.415 84 I HN 0.612 nan 8.210 nan 0.000 0.492 85 N N 7.166 125.921 118.700 0.091 0.000 3.050 85 N HA 0.147 4.877 4.740 -0.016 0.000 0.289 85 N C 1.102 176.639 175.510 0.046 0.000 1.209 85 N CA 0.068 53.169 53.050 0.085 0.000 1.154 85 N CB 0.312 38.917 38.487 0.197 0.000 1.444 85 N HN 0.606 nan 8.380 nan 0.000 0.529 86 L N 1.138 122.381 121.223 0.033 0.000 2.129 86 L HA -0.261 4.069 4.340 -0.016 0.000 0.212 86 L C 2.109 178.990 176.870 0.019 0.000 1.087 86 L CA 1.326 56.187 54.840 0.035 0.000 0.757 86 L CB -0.317 41.755 42.059 0.021 0.000 0.896 86 L HN 0.467 nan 8.230 nan 0.000 0.434 87 K N -0.214 120.085 120.400 -0.169 0.000 2.442 87 K HA -0.139 4.172 4.320 -0.016 0.000 0.198 87 K C 0.832 177.269 176.600 -0.270 0.000 1.044 87 K CA 1.421 57.528 56.287 -0.300 0.000 0.948 87 K CB -0.287 31.848 32.500 -0.609 0.000 0.762 87 K HN 0.292 nan 8.250 nan 0.000 0.472 88 F N 2.073 122.151 119.950 0.214 0.000 2.805 88 F HA 0.316 4.836 4.527 -0.012 0.000 0.317 88 F C 0.347 176.330 175.800 0.306 0.000 1.146 88 F CA -1.538 56.596 58.000 0.223 0.000 1.265 88 F CB 0.286 39.384 39.000 0.163 0.000 0.992 88 F HN -0.066 nan 8.300 nan 0.000 0.511 89 M N 2.113 121.993 119.600 0.466 0.000 2.232 89 M HA 0.529 5.000 4.480 -0.016 0.000 0.321 89 M C -0.318 176.304 176.300 0.537 0.000 1.101 89 M CA 0.054 55.613 55.300 0.432 0.000 1.181 89 M CB 0.907 33.655 32.600 0.246 0.000 1.432 89 M HN 0.232 nan 8.290 nan 0.000 0.457 90 I N -1.452 119.371 120.570 0.421 0.000 2.802 90 I HA 0.674 4.835 4.170 -0.016 0.000 0.298 90 I C -2.826 173.131 176.117 -0.268 0.000 1.176 90 I CA -2.569 58.842 61.300 0.186 0.000 1.025 90 I CB 2.348 40.426 38.000 0.130 0.000 1.243 90 I HN 0.496 nan 8.210 nan 0.000 0.424 91 P HA 0.331 nan 4.420 nan 0.000 0.275 91 P C -0.912 176.082 177.300 -0.511 0.000 1.228 91 P CA 0.098 62.521 63.100 -1.128 0.000 0.786 91 P CB 1.311 31.994 31.700 -1.694 0.000 0.927 92 I N 0.428 120.804 120.570 -0.323 0.000 3.108 92 I HA 0.644 4.804 4.170 -0.016 0.000 0.312 92 I C -0.267 175.827 176.117 -0.039 0.000 1.095 92 I CA -1.463 59.756 61.300 -0.135 0.000 1.000 92 I CB 1.749 39.603 38.000 -0.242 0.000 1.229 92 I HN 0.224 nan 8.210 nan 0.000 0.454 93 I N -0.583 119.851 120.570 -0.225 0.000 2.436 93 I HA 0.583 4.744 4.170 -0.016 0.000 0.289 93 I C 0.437 176.432 176.117 -0.204 0.000 1.010 93 I CA -0.546 60.660 61.300 -0.156 0.000 1.098 93 I CB 1.851 39.761 38.000 -0.150 0.000 1.266 93 I HN 0.733 nan 8.210 nan 0.000 0.434 94 E N 4.306 124.437 120.200 -0.114 0.000 2.164 94 E HA -0.263 4.077 4.350 -0.016 0.000 0.206 94 E C 2.079 178.631 176.600 -0.080 0.000 1.032 94 E CA 2.757 59.106 56.400 -0.085 0.000 0.832 94 E CB 0.027 29.705 29.700 -0.038 0.000 0.742 94 E HN 0.878 nan 8.360 nan 0.000 0.460 95 A N 0.504 123.275 122.820 -0.081 0.000 1.933 95 A HA -0.162 4.149 4.320 -0.016 0.000 0.218 95 A C 1.472 179.019 177.584 -0.062 0.000 1.175 95 A CA 1.532 53.541 52.037 -0.047 0.000 0.628 95 A CB -0.244 18.746 19.000 -0.017 0.000 0.814 95 A HN 0.102 nan 8.150 nan 0.000 0.444 96 E N -0.482 119.616 120.200 -0.169 0.000 2.370 96 E HA 0.331 4.672 4.350 -0.016 0.000 0.194 96 E C -0.896 175.603 176.600 -0.169 0.000 1.057 96 E CA 0.101 56.390 56.400 -0.186 0.000 1.011 96 E CB 0.222 29.657 29.700 -0.442 0.000 1.132 96 E HN 0.214 nan 8.360 nan 0.000 0.450 97 V N 0.725 120.579 119.914 -0.100 0.000 2.808 97 V HA 0.398 4.508 4.120 -0.016 0.000 0.308 97 V C -0.852 175.299 176.094 0.095 0.000 1.099 97 V CA -0.766 61.515 62.300 -0.032 0.000 0.920 97 V CB 2.340 34.087 31.823 -0.126 0.000 1.014 97 V HN 0.216 nan 8.190 nan 0.000 0.425 98 S N 4.235 120.045 115.700 0.183 0.000 2.548 98 S HA 0.726 5.187 4.470 -0.016 0.000 0.276 98 S C -0.949 173.738 174.600 0.144 0.000 1.129 98 S CA -0.808 57.494 58.200 0.170 0.000 0.931 98 S CB 1.425 64.679 63.200 0.090 0.000 1.068 98 S HN 0.546 nan 8.310 nan 0.000 0.480 99 L N 2.578 123.792 121.223 -0.015 0.000 2.514 99 L HA 0.153 4.484 4.340 -0.016 0.000 0.280 99 L C 0.471 177.290 176.870 -0.084 0.000 1.223 99 L CA -0.369 54.312 54.840 -0.264 0.000 0.864 99 L CB 0.111 42.009 42.059 -0.267 0.000 1.118 99 L HN 0.580 nan 8.230 nan 0.000 0.494 100 L N 2.306 123.492 121.223 -0.062 0.000 2.483 100 L HA -0.023 4.308 4.340 -0.016 0.000 0.275 100 L C 0.518 177.384 176.870 -0.007 0.000 1.220 100 L CA 0.197 55.042 54.840 0.008 0.000 0.833 100 L CB 0.228 42.306 42.059 0.032 0.000 1.102 100 L HN 0.630 nan 8.230 nan 0.000 0.490 101 D N 2.636 123.042 120.400 0.010 0.000 2.767 101 D HA 0.146 4.776 4.640 -0.016 0.000 0.241 101 D C 1.205 177.517 176.300 0.019 0.000 1.187 101 D CA -0.085 53.923 54.000 0.014 0.000 0.999 101 D CB 0.268 41.081 40.800 0.021 0.000 1.042 101 D HN 0.394 nan 8.370 nan 0.000 0.510 102 L N 0.873 122.106 121.223 0.016 0.000 2.191 102 L HA -0.055 4.276 4.340 -0.016 0.000 0.212 102 L C 2.423 179.336 176.870 0.073 0.000 1.103 102 L CA 1.135 55.989 54.840 0.023 0.000 0.769 102 L CB -0.331 41.737 42.059 0.014 0.000 0.908 102 L HN 0.355 nan 8.230 nan 0.000 0.438 103 G N 0.338 109.177 108.800 0.065 0.000 2.476 103 G HA2 -0.278 3.672 3.960 -0.016 0.000 0.218 103 G HA3 -0.278 3.672 3.960 -0.016 0.000 0.218 103 G C 1.307 176.239 174.900 0.054 0.000 1.164 103 G CA 0.895 46.033 45.100 0.063 0.000 0.768 103 G HN 0.357 nan 8.290 nan 0.000 0.560 104 N N -0.121 118.605 118.700 0.043 0.000 2.280 104 N HA 0.184 4.915 4.740 -0.016 0.000 0.192 104 N C 0.666 176.199 175.510 0.040 0.000 1.109 104 N CA -0.101 52.972 53.050 0.038 0.000 0.855 104 N CB 0.179 38.684 38.487 0.030 0.000 0.974 104 N HN 0.299 nan 8.380 nan 0.000 0.482 105 M N 1.827 121.454 119.600 0.044 0.000 2.238 105 M HA 0.133 4.604 4.480 -0.016 0.000 0.350 105 M C -2.122 174.208 176.300 0.051 0.000 1.321 105 M CA -1.023 54.303 55.300 0.044 0.000 1.097 105 M CB 0.434 33.056 32.600 0.036 0.000 1.713 105 M HN -0.244 nan 8.290 nan 0.000 0.455 106 P HA 0.048 nan 4.420 nan 0.000 0.275 106 P C -0.682 176.651 177.300 0.054 0.000 1.228 106 P CA -0.365 62.763 63.100 0.046 0.000 0.786 106 P CB 0.367 32.089 31.700 0.038 0.000 0.927 107 N N 2.366 121.098 118.700 0.054 0.000 2.423 107 N HA 0.037 4.768 4.740 -0.016 0.000 0.275 107 N C -0.569 174.974 175.510 0.055 0.000 1.283 107 N CA 0.465 53.551 53.050 0.060 0.000 0.932 107 N CB -0.298 38.221 38.487 0.052 0.000 1.185 107 N HN 0.397 nan 8.380 nan 0.000 0.483 108 T N 1.204 115.797 114.554 0.065 0.000 2.930 108 T HA 0.472 4.812 4.350 -0.016 0.000 0.290 108 T C -1.914 172.830 174.700 0.073 0.000 1.052 108 T CA -1.759 60.383 62.100 0.070 0.000 1.017 108 T CB 1.951 70.873 68.868 0.090 0.000 1.137 108 T HN 0.043 nan 8.240 nan 0.000 0.511 109 P HA -0.115 nan 4.420 nan 0.000 0.216 109 P C 1.116 178.461 177.300 0.075 0.000 1.153 109 P CA 1.010 64.147 63.100 0.062 0.000 0.858 109 P CB -0.177 31.558 31.700 0.058 0.000 0.789 110 Y N 1.160 121.440 120.300 -0.034 0.000 2.128 110 Y HA -0.281 4.262 4.550 -0.013 0.000 0.284 110 Y C 2.520 178.365 175.900 -0.092 0.000 1.154 110 Y CA 1.955 60.015 58.100 -0.067 0.000 1.149 110 Y CB -0.318 38.096 38.460 -0.077 0.000 0.976 110 Y HN -0.206 nan 8.280 nan 0.000 0.505 111 K N 0.189 120.536 120.400 -0.088 0.000 2.103 111 K HA -0.235 4.076 4.320 -0.016 0.000 0.207 111 K C 2.302 178.816 176.600 -0.144 0.000 1.048 111 K CA 1.535 57.701 56.287 -0.202 0.000 0.930 111 K CB -0.181 32.301 32.500 -0.030 0.000 0.716 111 K HN 0.301 nan 8.250 nan 0.000 0.444 112 R N 0.179 120.670 120.500 -0.014 0.000 2.081 112 R HA -0.113 4.217 4.340 -0.016 0.000 0.235 112 R C 2.449 178.751 176.300 0.004 0.000 1.131 112 R CA 1.898 58.035 56.100 0.060 0.000 0.960 112 R CB -0.199 30.133 30.300 0.054 0.000 0.856 112 R HN 0.345 nan 8.270 nan 0.000 0.436 113 M N 0.551 120.096 119.600 -0.093 0.000 2.132 113 M HA -0.172 4.298 4.480 -0.016 0.000 0.263 113 M C 1.901 178.087 176.300 -0.190 0.000 1.065 113 M CA 1.565 56.796 55.300 -0.115 0.000 1.122 113 M CB -0.020 32.505 32.600 -0.126 0.000 1.365 113 M HN 0.186 nan 8.290 nan 0.000 0.411 114 L N -0.376 120.590 121.223 -0.428 0.000 2.051 114 L HA -0.287 4.044 4.340 -0.016 0.000 0.214 114 L C 2.333 179.108 176.870 -0.157 0.000 1.076 114 L CA 1.655 56.172 54.840 -0.539 0.000 0.758 114 L CB -0.795 40.727 42.059 -0.896 0.000 0.890 114 L HN 0.337 nan 8.230 nan 0.000 0.433 115 Y N -0.190 120.100 120.300 -0.017 0.000 2.263 115 Y HA -0.163 4.375 4.550 -0.020 0.000 0.292 115 Y C 2.573 178.515 175.900 0.070 0.000 1.130 115 Y CA 0.806 58.941 58.100 0.060 0.000 1.179 115 Y CB -0.236 38.239 38.460 0.026 0.000 0.998 115 Y HN 0.018 nan 8.280 nan 0.000 0.532 116 K N 0.376 120.886 120.400 0.184 0.000 2.057 116 K HA -0.184 4.126 4.320 -0.016 0.000 0.207 116 K C 1.938 178.633 176.600 0.157 0.000 1.049 116 K CA 1.326 57.695 56.287 0.135 0.000 0.931 116 K CB -0.473 32.071 32.500 0.072 0.000 0.714 116 K HN 0.500 nan 8.250 nan 0.000 0.440 117 Q N 0.627 120.520 119.800 0.155 0.000 2.050 117 Q HA -0.067 4.264 4.340 -0.016 0.000 0.202 117 Q C 2.248 178.410 176.000 0.269 0.000 0.980 117 Q CA 0.898 56.834 55.803 0.223 0.000 0.840 117 Q CB -0.158 28.723 28.738 0.238 0.000 0.898 117 Q HN 0.223 nan 8.270 nan 0.000 0.424 118 L N 0.811 122.210 121.223 0.293 0.000 2.013 118 L HA -0.329 4.001 4.340 -0.016 0.000 0.212 118 L C 2.628 179.566 176.870 0.113 0.000 1.073 118 L CA 1.870 56.802 54.840 0.152 0.000 0.753 118 L CB -0.367 41.822 42.059 0.215 0.000 0.890 118 L HN 0.437 nan 8.230 nan 0.000 0.432 119 Q N -0.782 119.116 119.800 0.163 0.000 2.050 119 Q HA -0.295 4.035 4.340 -0.016 0.000 0.202 119 Q C 2.235 178.302 176.000 0.112 0.000 0.980 119 Q CA 2.176 58.050 55.803 0.118 0.000 0.840 119 Q CB -0.364 28.450 28.738 0.127 0.000 0.898 119 Q HN 0.497 nan 8.270 nan 0.000 0.424 120 F N 0.657 120.620 119.950 0.022 0.000 2.134 120 F HA -0.201 4.400 4.527 0.123 0.000 0.299 120 F C 1.806 177.617 175.800 0.018 0.000 1.097 120 F CA 1.358 59.358 58.000 -0.001 0.000 1.264 120 F CB -0.006 38.971 39.000 -0.039 0.000 1.001 120 F HN 0.091 nan 8.300 nan 0.000 0.479 121 I N 0.040 120.644 120.570 0.056 0.000 2.142 121 I HA -0.317 3.844 4.170 -0.016 0.000 0.240 121 I C 2.675 178.684 176.117 -0.180 0.000 1.078 121 I CA 1.570 62.822 61.300 -0.081 0.000 1.343 121 I CB -0.585 37.395 38.000 -0.034 0.000 1.046 121 I HN 0.075 nan 8.210 nan 0.000 0.405 122 R N 1.144 121.573 120.500 -0.117 0.000 2.091 122 R HA -0.220 4.111 4.340 -0.016 0.000 0.238 122 R C 2.332 178.548 176.300 -0.140 0.000 1.136 122 R CA 1.799 57.831 56.100 -0.114 0.000 0.959 122 R CB -0.278 29.983 30.300 -0.064 0.000 0.856 122 R HN 0.390 nan 8.270 nan 0.000 0.437 123 A N 0.745 123.469 122.820 -0.161 0.000 1.933 123 A HA -0.096 4.214 4.320 -0.016 0.000 0.218 123 A C 1.243 178.687 177.584 -0.233 0.000 1.175 123 A CA 1.396 53.329 52.037 -0.174 0.000 0.628 123 A CB -0.164 18.735 19.000 -0.169 0.000 0.814 123 A HN 0.409 nan 8.150 nan 0.000 0.444 124 N N 0.051 118.541 118.700 -0.349 0.000 2.380 124 N HA 0.037 4.767 4.740 -0.016 0.000 0.255 124 N C 0.963 176.263 175.510 -0.351 0.000 1.158 124 N CA 0.748 53.594 53.050 -0.340 0.000 0.878 124 N CB 0.524 38.769 38.487 -0.402 0.000 1.138 124 N HN 0.570 nan 8.380 nan 0.000 0.509 125 S N -0.806 114.736 115.700 -0.264 0.000 2.561 125 S HA 0.005 4.465 4.470 -0.016 0.000 0.225 125 S C 0.979 175.455 174.600 -0.206 0.000 0.977 125 S CA 0.626 58.680 58.200 -0.243 0.000 0.926 125 S CB 0.267 63.363 63.200 -0.172 0.000 0.769 125 S HN 0.010 nan 8.310 nan 0.000 0.533 126 D N 1.723 122.017 120.400 -0.177 0.000 2.201 126 D HA 0.109 4.740 4.640 -0.016 0.000 0.209 126 D C 1.807 178.019 176.300 -0.146 0.000 0.961 126 D CA 0.778 54.697 54.000 -0.134 0.000 0.861 126 D CB -0.284 40.459 40.800 -0.094 0.000 0.997 126 D HN 0.408 nan 8.370 nan 0.000 0.486 127 K N 0.602 120.904 120.400 -0.163 0.000 2.063 127 K HA -0.091 4.219 4.320 -0.016 0.000 0.208 127 K C 2.064 178.523 176.600 -0.236 0.000 1.048 127 K CA 0.938 57.142 56.287 -0.139 0.000 0.928 127 K CB -0.113 32.347 32.500 -0.067 0.000 0.713 127 K HN 0.076 nan 8.250 nan 0.000 0.442 128 I N 0.350 120.651 120.570 -0.448 0.000 2.315 128 I HA -0.235 3.926 4.170 -0.016 0.000 0.248 128 I C 2.303 178.272 176.117 -0.247 0.000 1.117 128 I CA 1.101 62.111 61.300 -0.484 0.000 1.404 128 I CB -0.243 37.383 38.000 -0.623 0.000 1.071 128 I HN 0.243 nan 8.210 nan 0.000 0.419 129 A N -0.593 122.108 122.820 -0.198 0.000 2.014 129 A HA -0.167 4.144 4.320 -0.016 0.000 0.218 129 A C 2.443 179.958 177.584 -0.115 0.000 1.163 129 A CA 1.810 53.765 52.037 -0.138 0.000 0.652 129 A CB -0.488 18.444 19.000 -0.114 0.000 0.808 129 A HN 0.384 nan 8.150 nan 0.000 0.449 130 S N -0.673 114.962 115.700 -0.107 0.000 2.414 130 S HA -0.072 4.388 4.470 -0.016 0.000 0.227 130 S C 1.975 176.537 174.600 -0.063 0.000 1.022 130 S CA 1.299 59.454 58.200 -0.075 0.000 0.958 130 S CB -0.252 62.913 63.200 -0.057 0.000 0.797 130 S HN 0.568 nan 8.310 nan 0.000 0.493 131 K N 0.758 121.122 120.400 -0.061 0.000 2.057 131 K HA 0.008 4.318 4.320 -0.016 0.000 0.207 131 K C 2.425 178.988 176.600 -0.061 0.000 1.049 131 K CA 1.472 57.740 56.287 -0.031 0.000 0.931 131 K CB -0.304 32.203 32.500 0.012 0.000 0.714 131 K HN 0.287 nan 8.250 nan 0.000 0.440 132 S N 1.302 116.941 115.700 -0.101 0.000 2.359 132 S HA -0.201 4.259 4.470 -0.016 0.000 0.224 132 S C 1.665 176.151 174.600 -0.189 0.000 1.035 132 S CA 1.849 59.954 58.200 -0.159 0.000 1.018 132 S CB -0.346 62.743 63.200 -0.185 0.000 0.876 132 S HN 0.382 nan 8.310 nan 0.000 0.448 133 D N 0.619 120.931 120.400 -0.145 0.000 2.117 133 D HA -0.095 4.535 4.640 -0.016 0.000 0.197 133 D C 1.899 178.141 176.300 -0.097 0.000 0.987 133 D CA 1.628 55.550 54.000 -0.131 0.000 0.829 133 D CB -0.306 40.441 40.800 -0.089 0.000 0.961 133 D HN 0.281 nan 8.370 nan 0.000 0.460 134 T N 0.105 114.619 114.554 -0.067 0.000 2.770 134 T HA -0.093 4.247 4.350 -0.016 0.000 0.263 134 T C 1.803 176.488 174.700 -0.024 0.000 1.039 134 T CA 0.971 63.049 62.100 -0.036 0.000 1.142 134 T CB -0.422 68.433 68.868 -0.021 0.000 0.868 134 T HN 0.127 nan 8.240 nan 0.000 0.435 135 L N 1.719 122.924 121.223 -0.029 0.000 2.013 135 L HA -0.086 4.245 4.340 -0.016 0.000 0.212 135 L C 2.508 179.407 176.870 0.048 0.000 1.073 135 L CA 1.924 56.770 54.840 0.010 0.000 0.753 135 L CB -0.525 41.539 42.059 0.008 0.000 0.890 135 L HN 0.089 nan 8.230 nan 0.000 0.432 136 R N -0.721 119.739 120.500 -0.068 0.000 2.081 136 R HA -0.187 4.143 4.340 -0.016 0.000 0.235 136 R C 2.078 178.402 176.300 0.040 0.000 1.131 136 R CA 1.750 57.804 56.100 -0.077 0.000 0.960 136 R CB -0.313 29.753 30.300 -0.389 0.000 0.856 136 R HN 0.495 nan 8.270 nan 0.000 0.436 137 N N 0.870 119.568 118.700 -0.003 0.000 2.084 137 N HA -0.162 4.569 4.740 -0.016 0.000 0.190 137 N C 1.902 177.434 175.510 0.036 0.000 1.030 137 N CA 1.371 54.431 53.050 0.017 0.000 0.849 137 N CB -0.321 38.166 38.487 -0.001 0.000 1.012 137 N HN 0.265 nan 8.380 nan 0.000 0.423 138 L N 0.489 121.732 121.223 0.034 0.000 2.042 138 L HA -0.134 4.197 4.340 -0.016 0.000 0.210 138 L C 2.255 179.150 176.870 0.042 0.000 1.076 138 L CA 0.937 55.796 54.840 0.031 0.000 0.749 138 L CB -0.617 41.457 42.059 0.024 0.000 0.893 138 L HN -0.007 nan 8.230 nan 0.000 0.432 139 V N 0.203 120.162 119.914 0.075 0.000 2.343 139 V HA -0.277 3.834 4.120 -0.016 0.000 0.247 139 V C 2.406 178.537 176.094 0.062 0.000 1.051 139 V CA 1.502 63.839 62.300 0.063 0.000 1.036 139 V CB -0.346 31.538 31.823 0.102 0.000 0.654 139 V HN 0.372 nan 8.190 nan 0.000 0.451 140 L N -0.543 120.739 121.223 0.098 0.000 2.275 140 L HA -0.181 4.150 4.340 -0.016 0.000 0.215 140 L C 2.372 179.270 176.870 0.046 0.000 1.119 140 L CA 1.342 56.229 54.840 0.078 0.000 0.790 140 L CB -0.443 41.669 42.059 0.087 0.000 0.919 140 L HN 0.437 nan 8.230 nan 0.000 0.443 141 Q N -0.741 119.081 119.800 0.037 0.000 2.392 141 Q HA 0.104 4.434 4.340 -0.016 0.000 0.203 141 Q C 1.481 177.491 176.000 0.016 0.000 0.917 141 Q CA 0.547 56.364 55.803 0.024 0.000 0.939 141 Q CB 0.644 29.394 28.738 0.020 0.000 1.063 141 Q HN 0.562 nan 8.270 nan 0.000 0.516 142 G N 1.338 110.146 108.800 0.014 0.000 2.175 142 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.244 142 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.244 142 G C 0.821 175.721 174.900 0.000 0.000 0.982 142 G CA 0.396 45.498 45.100 0.004 0.000 0.641 142 G HN 0.269 nan 8.290 nan 0.000 0.527 143 K N -0.820 119.583 120.400 0.004 0.000 2.439 143 K HA 0.293 4.603 4.320 -0.016 0.000 0.197 143 K C 1.033 177.631 176.600 -0.003 0.000 1.041 143 K CA 0.767 57.055 56.287 0.002 0.000 0.970 143 K CB 0.216 32.719 32.500 0.005 0.000 0.773 143 K HN 0.523 nan 8.250 nan 0.000 0.479 144 M N 1.036 120.631 119.600 -0.008 0.000 2.446 144 M HA 0.129 4.600 4.480 -0.016 0.000 0.294 144 M C -1.644 174.636 176.300 -0.035 0.000 1.158 144 M CA -0.731 54.559 55.300 -0.017 0.000 0.899 144 M CB 2.093 34.686 32.600 -0.011 0.000 1.687 144 M HN -0.167 nan 8.290 nan 0.000 0.455 145 Q N 1.803 121.580 119.800 -0.039 0.000 2.495 145 Q HA 0.726 5.056 4.340 -0.016 0.000 0.283 145 Q C 0.382 176.352 176.000 -0.050 0.000 1.097 145 Q CA -0.145 55.630 55.803 -0.047 0.000 0.836 145 Q CB 1.474 30.192 28.738 -0.033 0.000 1.426 145 Q HN 1.066 nan 8.270 nan 0.000 0.459 146 G N 0.251 109.030 108.800 -0.036 0.000 2.195 146 G HA2 -0.287 3.664 3.960 -0.016 0.000 0.246 146 G HA3 -0.287 3.664 3.960 -0.016 0.000 0.246 146 G C 0.322 175.242 174.900 0.034 0.000 0.984 146 G CA 0.474 45.574 45.100 -0.001 0.000 0.633 146 G HN 0.980 nan 8.290 nan 0.000 0.525 147 T N -1.992 112.527 114.554 -0.059 0.000 2.884 147 T HA 0.593 4.934 4.350 -0.016 0.000 0.277 147 T C 0.916 175.557 174.700 -0.098 0.000 0.976 147 T CA -0.101 61.927 62.100 -0.119 0.000 0.956 147 T CB 1.539 70.223 68.868 -0.307 0.000 1.113 147 T HN 0.625 nan 8.240 nan 0.000 0.554 148 C N 2.281 121.498 119.300 -0.139 0.000 2.676 148 C HA 0.258 4.708 4.460 -0.016 0.000 0.416 148 C C 1.242 175.914 174.990 -0.530 0.000 1.299 148 C CA -0.251 58.667 59.018 -0.167 0.000 2.048 148 C CB -0.880 26.910 27.740 0.082 0.000 2.713 148 C HN 0.941 nan 8.230 nan 0.000 0.624 149 N N 2.156 120.714 118.700 -0.236 0.000 2.549 149 N HA 0.080 4.810 4.740 -0.016 0.000 0.267 149 N C 0.574 176.034 175.510 -0.083 0.000 1.182 149 N CA -0.116 52.817 53.050 -0.195 0.000 1.019 149 N CB -0.206 38.241 38.487 -0.067 0.000 1.380 149 N HN 0.479 nan 8.380 nan 0.000 0.505 150 F N 0.925 120.902 119.950 0.044 0.000 2.126 150 F HA -0.145 4.373 4.527 -0.015 0.000 0.299 150 F C 2.595 178.405 175.800 0.017 0.000 1.096 150 F CA 0.640 58.674 58.000 0.056 0.000 1.255 150 F CB -1.055 37.975 39.000 0.050 0.000 0.997 150 F HN 0.412 nan 8.300 nan 0.000 0.479 151 S N 0.180 115.986 115.700 0.177 0.000 2.370 151 S HA -0.164 4.296 4.470 -0.016 0.000 0.226 151 S C 2.210 176.839 174.600 0.048 0.000 1.033 151 S CA 1.030 59.290 58.200 0.100 0.000 1.011 151 S CB -0.478 62.763 63.200 0.068 0.000 0.852 151 S HN 0.353 nan 8.310 nan 0.000 0.457 152 L N 0.793 122.030 121.223 0.023 0.000 1.988 152 L HA -0.035 4.296 4.340 -0.016 0.000 0.207 152 L C 2.292 179.121 176.870 -0.070 0.000 1.071 152 L CA 1.460 56.285 54.840 -0.025 0.000 0.744 152 L CB -0.514 41.537 42.059 -0.014 0.000 0.893 152 L HN 0.383 nan 8.230 nan 0.000 0.433 153 L N -0.230 120.973 121.223 -0.033 0.000 2.043 153 L HA -0.300 4.031 4.340 -0.016 0.000 0.212 153 L C 2.390 179.234 176.870 -0.043 0.000 1.075 153 L CA 1.596 56.401 54.840 -0.059 0.000 0.752 153 L CB -0.598 41.455 42.059 -0.009 0.000 0.891 153 L HN 0.354 nan 8.230 nan 0.000 0.432 154 E N -0.562 119.592 120.200 -0.075 0.000 2.338 154 E HA -0.236 4.104 4.350 -0.016 0.000 0.197 154 E C 1.993 178.646 176.600 0.087 0.000 1.007 154 E CA 0.730 57.043 56.400 -0.145 0.000 0.849 154 E CB 0.082 29.605 29.700 -0.295 0.000 0.774 154 E HN 0.481 nan 8.360 nan 0.000 0.506 155 E N 0.323 120.541 120.200 0.031 0.000 2.190 155 E HA -0.089 4.251 4.350 -0.016 0.000 0.191 155 E C 1.333 177.910 176.600 -0.038 0.000 0.978 155 E CA 0.586 56.991 56.400 0.009 0.000 0.839 155 E CB 0.391 30.075 29.700 -0.026 0.000 0.787 155 E HN -0.029 nan 8.360 nan 0.000 0.473 156 K N -0.278 120.056 120.400 -0.111 0.000 2.399 156 K HA -0.006 4.304 4.320 -0.016 0.000 0.196 156 K C 1.795 178.426 176.600 0.052 0.000 1.103 156 K CA 0.226 56.389 56.287 -0.206 0.000 0.986 156 K CB -0.273 31.692 32.500 -0.892 0.000 0.952 156 K HN 0.301 nan 8.250 nan 0.000 0.541 157 Y N 1.210 121.500 120.300 -0.017 0.000 2.569 157 Y HA 0.007 4.549 4.550 -0.014 0.000 0.293 157 Y C 1.742 177.770 175.900 0.212 0.000 1.144 157 Y CA 0.722 58.913 58.100 0.153 0.000 1.321 157 Y CB -0.275 38.222 38.460 0.061 0.000 0.982 157 Y HN -0.125 nan 8.280 nan 0.000 0.558 158 R N 0.565 120.816 120.500 -0.415 0.000 2.140 158 R HA 0.015 4.345 4.340 -0.016 0.000 0.213 158 R C -0.043 176.213 176.300 -0.073 0.000 1.059 158 R CA 0.435 56.313 56.100 -0.371 0.000 1.000 158 R CB -0.079 29.954 30.300 -0.445 0.000 0.910 158 R HN 0.340 nan 8.270 nan 0.000 0.455 159 D N 0.539 120.945 120.400 0.010 0.000 2.400 159 D HA 0.122 4.752 4.640 -0.016 0.000 0.238 159 D C -0.168 176.162 176.300 0.050 0.000 1.157 159 D CA 0.734 54.771 54.000 0.063 0.000 0.889 159 D CB 0.528 41.415 40.800 0.145 0.000 1.199 159 D HN -0.048 nan 8.370 nan 0.000 0.436 160 F N -1.041 118.729 119.950 -0.300 0.000 2.346 160 F HA 0.087 4.606 4.527 -0.014 0.000 0.311 160 F C 0.074 175.734 175.800 -0.233 0.000 0.963 160 F CA -0.392 57.291 58.000 -0.529 0.000 0.836 160 F CB -0.541 38.091 39.000 -0.614 0.000 3.248 160 F HN 0.461 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 4.199 3.960 -0.016 0.000 0.273 161 G HA3 0.249 4.199 3.960 -0.016 0.000 0.273 161 G C -0.276 174.477 174.900 -0.246 0.000 0.778 161 G CA 0.238 45.026 45.100 -0.521 0.000 1.067 161 G HN 0.621 nan 8.290 nan 0.000 0.325 162 K N 0.000 120.318 120.400 -0.137 0.000 2.780 162 K HA 0.000 4.311 4.320 -0.016 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 -0.015 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543