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 2vhb_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXL DATA SEQUENCE EQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.843 176.870 -0.045 0.000 1.165 2 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 2 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 3 D N 0.528 120.902 120.400 -0.044 0.000 2.414 3 D HA 0.296 4.935 4.640 -0.003 0.000 0.259 3 D C 0.749 177.024 176.300 -0.042 0.000 1.269 3 D CA -0.256 53.722 54.000 -0.037 0.000 1.028 3 D CB 0.672 41.455 40.800 -0.030 0.000 1.093 3 D HN 0.498 nan 8.370 nan 0.000 0.545 4 Q N -1.091 118.688 119.800 -0.034 0.000 2.096 4 Q HA -0.163 4.175 4.340 -0.003 0.000 0.197 4 Q C 2.030 178.007 176.000 -0.039 0.000 0.964 4 Q CA 1.872 57.654 55.803 -0.034 0.000 0.838 4 Q CB -0.383 28.340 28.738 -0.025 0.000 0.906 4 Q HN 0.624 nan 8.270 nan 0.000 0.444 5 Q N -0.699 119.081 119.800 -0.034 0.000 2.135 5 Q HA -0.137 4.201 4.340 -0.003 0.000 0.204 5 Q C 1.705 177.675 176.000 -0.051 0.000 0.981 5 Q CA 2.446 58.228 55.803 -0.033 0.000 0.856 5 Q CB -0.666 28.057 28.738 -0.025 0.000 0.902 5 Q HN 0.380 nan 8.270 nan 0.000 0.425 6 T N 0.802 115.318 114.554 -0.063 0.000 2.737 6 T HA -0.052 4.296 4.350 -0.003 0.000 0.265 6 T C 1.719 176.339 174.700 -0.133 0.000 1.038 6 T CA 1.425 63.466 62.100 -0.097 0.000 1.144 6 T CB -0.265 68.547 68.868 -0.093 0.000 0.866 6 T HN 0.296 nan 8.240 nan 0.000 0.434 7 I N 1.568 122.074 120.570 -0.107 0.000 2.194 7 I HA -0.259 3.909 4.170 -0.003 0.000 0.246 7 I C 2.247 178.304 176.117 -0.101 0.000 1.093 7 I CA 1.453 62.685 61.300 -0.112 0.000 1.355 7 I CB -0.549 37.406 38.000 -0.075 0.000 1.046 7 I HN 0.387 nan 8.210 nan 0.000 0.413 8 N N 0.923 119.581 118.700 -0.071 0.000 2.084 8 N HA -0.176 4.562 4.740 -0.003 0.000 0.190 8 N C 1.926 177.407 175.510 -0.049 0.000 1.030 8 N CA 1.221 54.242 53.050 -0.047 0.000 0.849 8 N CB -0.133 38.337 38.487 -0.028 0.000 1.012 8 N HN 0.272 nan 8.380 nan 0.000 0.423 9 I N 0.920 121.448 120.570 -0.070 0.000 2.226 9 I HA -0.224 3.945 4.170 -0.003 0.000 0.245 9 I C 1.840 177.903 176.117 -0.089 0.000 1.100 9 I CA 0.660 61.926 61.300 -0.056 0.000 1.374 9 I CB -0.195 37.766 38.000 -0.065 0.000 1.057 9 I HN 0.162 nan 8.210 nan 0.000 0.413 10 I N 1.084 121.502 120.570 -0.254 0.000 2.179 10 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 10 I C 2.446 178.525 176.117 -0.063 0.000 1.088 10 I CA 1.682 62.741 61.300 -0.401 0.000 1.357 10 I CB -1.176 36.465 38.000 -0.599 0.000 1.051 10 I HN 0.250 nan 8.210 nan 0.000 0.409 11 K N 0.643 121.014 120.400 -0.049 0.000 2.103 11 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 11 K C 2.148 178.781 176.600 0.055 0.000 1.048 11 K CA 1.604 57.898 56.287 0.012 0.000 0.930 11 K CB -0.181 32.316 32.500 -0.006 0.000 0.716 11 K HN 0.312 nan 8.250 nan 0.000 0.444 12 A N 0.910 123.762 122.820 0.054 0.000 1.968 12 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 12 A C 2.169 179.822 177.584 0.115 0.000 1.169 12 A CA 1.983 54.062 52.037 0.071 0.000 0.638 12 A CB -0.578 18.456 19.000 0.057 0.000 0.812 12 A HN 0.470 nan 8.150 nan 0.000 0.446 13 T N -4.111 110.559 114.554 0.193 0.000 3.037 13 T HA 0.060 4.408 4.350 -0.003 0.000 0.252 13 T C 1.650 176.531 174.700 0.302 0.000 1.073 13 T CA 0.789 63.050 62.100 0.267 0.000 1.091 13 T CB -0.312 68.803 68.868 0.412 0.000 0.935 13 T HN 0.151 nan 8.240 nan 0.000 0.488 14 V N 3.317 123.477 119.914 0.409 0.000 2.324 14 V HA -0.069 4.049 4.120 -0.003 0.000 0.250 14 V C -0.705 175.473 176.094 0.139 0.000 1.060 14 V CA 2.047 64.557 62.300 0.350 0.000 1.042 14 V CB -0.887 31.181 31.823 0.408 0.000 0.650 14 V HN 0.384 nan 8.190 nan 0.000 0.450 15 P HA -0.055 nan 4.420 nan 0.000 0.221 15 P C 1.807 179.111 177.300 0.007 0.000 1.150 15 P CA 1.324 64.450 63.100 0.044 0.000 0.800 15 P CB -0.133 31.590 31.700 0.039 0.000 0.787 16 V N -0.325 119.602 119.914 0.022 0.000 2.453 16 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 16 V C 2.468 178.545 176.094 -0.028 0.000 1.048 16 V CA 1.374 63.669 62.300 -0.009 0.000 1.049 16 V CB -1.263 30.584 31.823 0.038 0.000 0.672 16 V HN 0.054 nan 8.190 nan 0.000 0.457 17 L N -0.484 120.715 121.223 -0.040 0.000 2.093 17 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 17 L C 2.622 179.453 176.870 -0.065 0.000 1.085 17 L CA 1.514 56.295 54.840 -0.098 0.000 0.755 17 L CB -0.635 41.254 42.059 -0.283 0.000 0.904 17 L HN 0.273 nan 8.230 nan 0.000 0.435 18 K N 0.061 120.433 120.400 -0.048 0.000 2.148 18 K HA -0.207 4.112 4.320 -0.003 0.000 0.204 18 K C 1.972 178.535 176.600 -0.062 0.000 1.050 18 K CA 1.115 57.380 56.287 -0.036 0.000 0.942 18 K CB 0.059 32.553 32.500 -0.010 0.000 0.724 18 K HN 0.210 nan 8.250 nan 0.000 0.446 19 E N 0.312 120.441 120.200 -0.119 0.000 2.110 19 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 19 E C 0.943 177.376 176.600 -0.279 0.000 0.988 19 E CA 1.158 57.428 56.400 -0.216 0.000 0.804 19 E CB 0.139 29.649 29.700 -0.318 0.000 0.745 19 E HN 0.254 nan 8.360 nan 0.000 0.458 20 H N -0.877 118.175 119.070 -0.031 0.000 2.568 20 H HA 0.244 4.798 4.556 -0.003 0.000 0.302 20 H C 1.390 176.696 175.328 -0.036 0.000 1.065 20 H CA 0.486 56.514 56.048 -0.033 0.000 1.140 20 H CB 0.210 29.945 29.762 -0.045 0.000 1.474 20 H HN 0.307 nan 8.280 nan 0.000 0.545 21 G N 0.454 109.278 108.800 0.039 0.000 2.476 21 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.218 21 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.218 21 G C 1.800 176.725 174.900 0.042 0.000 1.164 21 G CA 1.039 46.152 45.100 0.023 0.000 0.768 21 G HN 0.399 nan 8.290 nan 0.000 0.560 22 V N 0.899 120.844 119.914 0.051 0.000 2.392 22 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 22 V C 3.005 179.133 176.094 0.057 0.000 1.059 22 V CA 2.995 65.327 62.300 0.053 0.000 1.051 22 V CB -0.662 31.189 31.823 0.046 0.000 0.658 22 V HN 0.460 nan 8.190 nan 0.000 0.455 23 T N 0.265 114.853 114.554 0.056 0.000 2.812 23 T HA -0.039 4.309 4.350 -0.003 0.000 0.264 23 T C 1.782 176.497 174.700 0.026 0.000 1.042 23 T CA 1.850 63.968 62.100 0.031 0.000 1.140 23 T CB -0.242 68.627 68.868 0.000 0.000 0.870 23 T HN 0.457 nan 8.240 nan 0.000 0.445 24 I N 1.252 121.834 120.570 0.020 0.000 2.179 24 I HA -0.191 3.977 4.170 -0.003 0.000 0.242 24 I C 2.752 178.898 176.117 0.050 0.000 1.088 24 I CA 1.163 62.461 61.300 -0.003 0.000 1.357 24 I CB -0.616 37.349 38.000 -0.057 0.000 1.051 24 I HN 0.238 nan 8.210 nan 0.000 0.409 25 T N 0.004 114.603 114.554 0.076 0.000 2.708 25 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 25 T C 1.950 176.814 174.700 0.274 0.000 1.037 25 T CA 2.202 64.408 62.100 0.177 0.000 1.146 25 T CB -0.458 68.512 68.868 0.170 0.000 0.865 25 T HN 0.564 nan 8.240 nan 0.000 0.435 26 T N 0.078 114.731 114.554 0.166 0.000 2.857 26 T HA -0.082 4.266 4.350 -0.003 0.000 0.266 26 T C 2.123 176.886 174.700 0.105 0.000 1.048 26 T CA 1.522 63.708 62.100 0.144 0.000 1.139 26 T CB -0.962 67.951 68.868 0.075 0.000 0.874 26 T HN 0.260 nan 8.240 nan 0.000 0.455 27 T N 1.572 116.166 114.554 0.067 0.000 2.821 27 T HA 0.054 4.403 4.350 -0.003 0.000 0.267 27 T C 1.316 176.013 174.700 -0.005 0.000 1.046 27 T CA 1.189 63.300 62.100 0.018 0.000 1.139 27 T CB -0.581 68.287 68.868 0.000 0.000 0.871 27 T HN 0.451 nan 8.240 nan 0.000 0.454 28 F N 1.128 121.006 119.950 -0.121 0.000 2.069 28 F HA -0.160 4.365 4.527 -0.003 0.000 0.298 28 F C 1.980 177.582 175.800 -0.331 0.000 1.113 28 F CA 1.192 59.041 58.000 -0.252 0.000 1.214 28 F CB -0.635 38.150 39.000 -0.357 0.000 0.978 28 F HN 0.126 nan 8.300 nan 0.000 0.474 29 Y N 0.784 120.854 120.300 -0.383 0.000 2.224 29 Y HA -0.182 4.366 4.550 -0.003 0.000 0.289 29 Y C 2.647 178.252 175.900 -0.492 0.000 1.146 29 Y CA 2.008 59.733 58.100 -0.626 0.000 1.182 29 Y CB -0.735 37.603 38.460 -0.203 0.000 0.983 29 Y HN 0.123 nan 8.280 nan 0.000 0.524 30 K N 0.201 120.550 120.400 -0.084 0.000 2.025 30 K HA -0.191 4.128 4.320 -0.003 0.000 0.207 30 K C 1.698 178.221 176.600 -0.130 0.000 1.049 30 K CA 1.705 57.968 56.287 -0.040 0.000 0.933 30 K CB -0.116 32.377 32.500 -0.012 0.000 0.714 30 K HN 0.215 nan 8.250 nan 0.000 0.438 31 N N 1.321 119.898 118.700 -0.206 0.000 2.120 31 N HA -0.174 4.564 4.740 -0.003 0.000 0.188 31 N C 1.726 177.065 175.510 -0.287 0.000 1.024 31 N CA 0.896 53.821 53.050 -0.207 0.000 0.852 31 N CB -0.462 37.916 38.487 -0.182 0.000 1.003 31 N HN 0.142 nan 8.380 nan 0.000 0.424 32 L N 0.340 121.209 121.223 -0.590 0.000 1.971 32 L HA -0.111 4.227 4.340 -0.003 0.000 0.215 32 L C 1.723 178.387 176.870 -0.344 0.000 1.072 32 L CA 1.707 56.161 54.840 -0.643 0.000 0.758 32 L CB -0.905 40.348 42.059 -1.343 0.000 0.889 32 L HN -0.019 nan 8.230 nan 0.000 0.433 33 F N -0.193 119.648 119.950 -0.181 0.000 2.234 33 F HA -0.008 4.517 4.527 -0.003 0.000 0.299 33 F C 2.462 178.210 175.800 -0.087 0.000 1.087 33 F CA 0.818 58.751 58.000 -0.110 0.000 1.340 33 F CB -1.583 37.344 39.000 -0.122 0.000 1.031 33 F HN 0.212 nan 8.300 nan 0.000 0.500 34 A N 0.252 123.104 122.820 0.054 0.000 1.854 34 A HA -0.147 4.171 4.320 -0.003 0.000 0.214 34 A C 2.187 179.719 177.584 -0.086 0.000 1.192 34 A CA 1.399 53.429 52.037 -0.013 0.000 0.611 34 A CB -0.518 18.457 19.000 -0.041 0.000 0.832 34 A HN 0.313 nan 8.150 nan 0.000 0.442 35 K N -1.054 119.243 120.400 -0.173 0.000 2.365 35 K HA 0.021 4.339 4.320 -0.003 0.000 0.197 35 K C -0.179 175.996 176.600 -0.708 0.000 1.042 35 K CA 0.724 56.770 56.287 -0.403 0.000 0.987 35 K CB 0.092 32.320 32.500 -0.452 0.000 0.779 35 K HN 0.556 nan 8.250 nan 0.000 0.484 36 H N -0.577 118.484 119.070 -0.015 0.000 2.511 36 H HA 0.162 4.716 4.556 -0.003 0.000 0.228 36 H C -2.300 173.074 175.328 0.076 0.000 1.424 36 H CA -1.777 54.283 56.048 0.020 0.000 1.321 36 H CB 1.005 30.766 29.762 -0.002 0.000 1.720 36 H HN -0.023 nan 8.280 nan 0.000 0.512 37 P HA -0.229 nan 4.420 nan 0.000 0.218 37 P C 1.835 179.214 177.300 0.132 0.000 1.146 37 P CA 1.265 64.429 63.100 0.108 0.000 0.820 37 P CB 0.361 32.087 31.700 0.043 0.000 0.778 38 E N 0.246 120.530 120.200 0.141 0.000 2.265 38 E HA -0.135 4.213 4.350 -0.003 0.000 0.196 38 E C 1.632 178.332 176.600 0.167 0.000 0.996 38 E CA 1.749 58.233 56.400 0.139 0.000 0.832 38 E CB -1.196 28.589 29.700 0.142 0.000 0.756 38 E HN 0.311 nan 8.360 nan 0.000 0.491 39 V N -1.629 118.414 119.914 0.216 0.000 3.608 39 V HA 0.152 4.270 4.120 -0.003 0.000 0.269 39 V C 2.213 178.513 176.094 0.343 0.000 1.245 39 V CA 0.357 62.793 62.300 0.225 0.000 1.138 39 V CB -0.526 31.419 31.823 0.203 0.000 0.841 39 V HN -0.042 nan 8.190 nan 0.000 0.451 40 R N 1.455 122.120 120.500 0.274 0.000 2.103 40 R HA -0.073 4.265 4.340 -0.003 0.000 0.242 40 R C -0.003 176.356 176.300 0.098 0.000 1.142 40 R CA 2.263 58.428 56.100 0.108 0.000 0.960 40 R CB -1.986 28.273 30.300 -0.068 0.000 0.858 40 R HN 0.516 nan 8.270 nan 0.000 0.439 41 P HA -0.143 nan 4.420 nan 0.000 0.218 41 P C 1.106 178.444 177.300 0.063 0.000 1.148 41 P CA 1.252 64.385 63.100 0.055 0.000 0.822 41 P CB -0.063 31.665 31.700 0.047 0.000 0.784 42 L N -3.079 118.186 121.223 0.069 0.000 2.141 42 L HA -0.055 4.284 4.340 -0.003 0.000 0.209 42 L C 1.416 178.227 176.870 -0.098 0.000 1.094 42 L CA 0.611 55.420 54.840 -0.052 0.000 0.763 42 L CB -0.606 41.336 42.059 -0.194 0.000 0.908 42 L HN -0.091 nan 8.230 nan 0.000 0.437 52 E N 3.507 123.691 120.200 -0.026 0.000 1.944 52 E HA 0.187 4.535 4.350 -0.003 0.000 0.272 52 E C -0.574 176.003 176.600 -0.038 0.000 1.195 52 E CA 0.067 56.454 56.400 -0.021 0.000 0.926 52 E CB 0.436 30.132 29.700 -0.005 0.000 1.051 52 E HN 0.096 nan 8.360 nan 0.000 0.404 53 Q N 2.815 122.579 119.800 -0.060 0.000 2.394 53 Q HA 0.415 4.753 4.340 -0.003 0.000 0.273 53 Q C -2.257 173.653 176.000 -0.150 0.000 1.089 53 Q CA -2.090 53.646 55.803 -0.112 0.000 0.812 53 Q CB 2.015 30.676 28.738 -0.129 0.000 1.353 53 Q HN 0.382 nan 8.270 nan 0.000 0.438 54 P HA 0.330 nan 4.420 nan 0.000 0.278 54 P C -0.260 176.698 177.300 -0.570 0.000 1.238 54 P CA -0.275 62.695 63.100 -0.216 0.000 0.794 54 P CB 1.417 33.087 31.700 -0.049 0.000 0.955 55 K N 0.561 120.841 120.400 -0.201 0.000 2.589 55 K HA 0.200 4.519 4.320 -0.003 0.000 0.218 55 K C 1.312 178.038 176.600 0.209 0.000 1.468 55 K CA 0.113 56.365 56.287 -0.058 0.000 1.002 55 K CB 0.403 32.888 32.500 -0.026 0.000 1.200 55 K HN 0.444 nan 8.250 nan 0.000 0.614 56 A N 2.100 125.048 122.820 0.213 0.000 2.178 56 A HA 0.038 4.356 4.320 -0.003 0.000 0.211 56 A C 1.905 179.583 177.584 0.157 0.000 1.157 56 A CA 0.192 52.332 52.037 0.172 0.000 0.780 56 A CB -0.142 18.932 19.000 0.124 0.000 0.828 56 A HN 0.140 nan 8.150 nan 0.000 0.476 57 L N 0.250 121.605 121.223 0.219 0.000 1.971 57 L HA -0.214 4.124 4.340 -0.003 0.000 0.215 57 L C 2.461 179.233 176.870 -0.164 0.000 1.072 57 L CA 2.823 57.663 54.840 -0.000 0.000 0.758 57 L CB -1.414 40.569 42.059 -0.127 0.000 0.889 57 L HN 0.380 nan 8.230 nan 0.000 0.433 58 A N -0.371 122.292 122.820 -0.262 0.000 1.902 58 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 58 A C 2.131 179.651 177.584 -0.107 0.000 1.181 58 A CA 1.985 53.848 52.037 -0.289 0.000 0.623 58 A CB -0.410 18.400 19.000 -0.316 0.000 0.818 58 A HN 0.544 nan 8.150 nan 0.000 0.443 59 M N -0.445 119.138 119.600 -0.028 0.000 2.319 59 M HA -0.050 4.428 4.480 -0.003 0.000 0.265 59 M C 2.051 178.372 176.300 0.035 0.000 1.068 59 M CA 1.605 56.911 55.300 0.009 0.000 1.118 59 M CB -1.907 30.711 32.600 0.031 0.000 1.395 59 M HN 0.394 nan 8.290 nan 0.000 0.435 60 T N 0.785 115.364 114.554 0.041 0.000 2.821 60 T HA -0.055 4.294 4.350 -0.003 0.000 0.267 60 T C 2.097 176.856 174.700 0.099 0.000 1.046 60 T CA 1.098 63.245 62.100 0.078 0.000 1.139 60 T CB -0.172 68.752 68.868 0.093 0.000 0.871 60 T HN 0.132 nan 8.240 nan 0.000 0.454 61 V N 1.589 121.545 119.914 0.069 0.000 2.343 61 V HA -0.093 4.026 4.120 -0.003 0.000 0.247 61 V C 2.464 178.659 176.094 0.168 0.000 1.051 61 V CA 1.361 63.737 62.300 0.127 0.000 1.036 61 V CB -0.619 31.273 31.823 0.114 0.000 0.654 61 V HN 0.457 nan 8.190 nan 0.000 0.451 62 L N -0.023 121.268 121.223 0.113 0.000 2.083 62 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 62 L C 2.732 179.687 176.870 0.143 0.000 1.083 62 L CA 1.539 56.467 54.840 0.146 0.000 0.752 62 L CB -0.828 41.264 42.059 0.055 0.000 0.899 62 L HN 0.384 nan 8.230 nan 0.000 0.433 63 A N 0.131 123.015 122.820 0.106 0.000 1.933 63 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 63 A C 2.553 180.196 177.584 0.099 0.000 1.175 63 A CA 1.650 53.742 52.037 0.091 0.000 0.628 63 A CB -0.576 18.470 19.000 0.077 0.000 0.814 63 A HN 0.400 nan 8.150 nan 0.000 0.444 64 A N -0.022 122.872 122.820 0.123 0.000 1.877 64 A HA 0.134 4.453 4.320 -0.003 0.000 0.216 64 A C 2.517 180.159 177.584 0.097 0.000 1.186 64 A CA 2.178 54.284 52.037 0.115 0.000 0.620 64 A CB -1.081 18.014 19.000 0.158 0.000 0.822 64 A HN 1.097 nan 8.150 nan 0.000 0.443 65 A N -1.134 121.771 122.820 0.141 0.000 1.972 65 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 65 A C 2.101 179.738 177.584 0.088 0.000 1.169 65 A CA 2.084 54.192 52.037 0.118 0.000 0.635 65 A CB -0.487 18.676 19.000 0.273 0.000 0.810 65 A HN 0.529 nan 8.150 nan 0.000 0.446 66 Q N 0.716 120.583 119.800 0.112 0.000 2.291 66 Q HA -0.129 4.209 4.340 -0.003 0.000 0.206 66 Q C 0.016 176.042 176.000 0.043 0.000 0.976 66 Q CA 1.921 57.773 55.803 0.081 0.000 0.875 66 Q CB -0.453 28.330 28.738 0.076 0.000 0.927 66 Q HN 0.826 nan 8.270 nan 0.000 0.450 67 N N -0.689 118.033 118.700 0.037 0.000 2.541 67 N HA 0.146 4.885 4.740 -0.003 0.000 0.297 67 N C 0.061 175.572 175.510 0.002 0.000 1.503 67 N CA -0.135 52.925 53.050 0.017 0.000 0.919 67 N CB 0.493 38.990 38.487 0.018 0.000 1.305 67 N HN 0.060 nan 8.380 nan 0.000 0.501 68 I N 1.082 121.646 120.570 -0.009 0.000 2.530 68 I HA -0.189 3.980 4.170 -0.003 0.000 0.257 68 I C 1.531 177.627 176.117 -0.035 0.000 1.179 68 I CA 1.605 62.885 61.300 -0.032 0.000 1.440 68 I CB 0.033 37.987 38.000 -0.076 0.000 1.087 68 I HN 0.283 nan 8.210 nan 0.000 0.440 69 E N -0.600 119.583 120.200 -0.028 0.000 2.385 69 E HA -0.022 4.326 4.350 -0.003 0.000 0.194 69 E C 0.373 176.959 176.600 -0.023 0.000 1.013 69 E CA 0.169 56.552 56.400 -0.028 0.000 0.866 69 E CB 0.078 29.764 29.700 -0.025 0.000 0.832 69 E HN 0.258 nan 8.360 nan 0.000 0.500 70 N N 0.637 119.326 118.700 -0.018 0.000 2.765 70 N HA 0.114 4.852 4.740 -0.003 0.000 0.277 70 N C 0.272 175.770 175.510 -0.019 0.000 1.750 70 N CA -0.032 53.007 53.050 -0.019 0.000 0.827 70 N CB 0.244 38.723 38.487 -0.014 0.000 1.200 70 N HN 0.008 nan 8.380 nan 0.000 0.494 71 L N 0.546 121.754 121.223 -0.025 0.000 2.191 71 L HA 0.031 4.370 4.340 -0.003 0.000 0.212 71 L C -0.717 176.127 176.870 -0.043 0.000 1.103 71 L CA 0.970 55.793 54.840 -0.028 0.000 0.769 71 L CB -0.892 41.148 42.059 -0.032 0.000 0.908 71 L HN 0.267 nan 8.230 nan 0.000 0.438 72 P HA -0.157 nan 4.420 nan 0.000 0.221 72 P C 1.462 178.735 177.300 -0.044 0.000 1.145 72 P CA 1.407 64.477 63.100 -0.050 0.000 0.795 72 P CB 0.036 31.711 31.700 -0.041 0.000 0.775 73 A N 0.226 123.028 122.820 -0.031 0.000 2.019 73 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 73 A C 1.897 179.466 177.584 -0.025 0.000 1.164 73 A CA 1.346 53.369 52.037 -0.023 0.000 0.644 73 A CB -1.414 17.578 19.000 -0.013 0.000 0.805 73 A HN 0.390 nan 8.150 nan 0.000 0.449 74 I N -3.552 117.000 120.570 -0.031 0.000 3.875 74 I HA 0.182 4.350 4.170 -0.003 0.000 0.329 74 I C 1.294 177.364 176.117 -0.078 0.000 1.295 74 I CA 0.053 61.333 61.300 -0.034 0.000 1.129 74 I CB -0.167 37.831 38.000 -0.003 0.000 1.008 74 I HN 0.110 nan 8.210 nan 0.000 0.413 75 L N 1.486 122.654 121.223 -0.092 0.000 2.043 75 L HA -0.106 4.232 4.340 -0.003 0.000 0.212 75 L C -0.148 176.659 176.870 -0.105 0.000 1.075 75 L CA 1.826 56.593 54.840 -0.122 0.000 0.752 75 L CB -2.119 39.877 42.059 -0.103 0.000 0.891 75 L HN 0.289 nan 8.230 nan 0.000 0.432 76 P HA -0.160 nan 4.420 nan 0.000 0.216 76 P C 1.408 178.675 177.300 -0.055 0.000 1.150 76 P CA 1.763 64.831 63.100 -0.055 0.000 0.837 76 P CB 0.025 31.704 31.700 -0.035 0.000 0.786 77 A N -0.768 122.023 122.820 -0.049 0.000 1.897 77 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 77 A C 2.317 179.862 177.584 -0.065 0.000 1.181 77 A CA 1.351 53.370 52.037 -0.029 0.000 0.620 77 A CB -1.579 17.427 19.000 0.010 0.000 0.821 77 A HN -0.011 nan 8.150 nan 0.000 0.443 78 V N 0.394 120.209 119.914 -0.165 0.000 2.332 78 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 78 V C 2.551 178.478 176.094 -0.279 0.000 1.055 78 V CA 2.440 64.496 62.300 -0.407 0.000 1.038 78 V CB -0.669 30.776 31.823 -0.630 0.000 0.651 78 V HN 0.420 nan 8.190 nan 0.000 0.450 79 K N 0.095 120.382 120.400 -0.187 0.000 2.063 79 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 79 K C 2.085 178.634 176.600 -0.085 0.000 1.048 79 K CA 1.383 57.593 56.287 -0.128 0.000 0.928 79 K CB -0.445 31.998 32.500 -0.094 0.000 0.713 79 K HN 0.223 nan 8.250 nan 0.000 0.442 80 K N 0.371 120.732 120.400 -0.064 0.000 2.076 80 K HA 0.154 4.472 4.320 -0.003 0.000 0.204 80 K C 1.928 178.507 176.600 -0.035 0.000 1.051 80 K CA 0.795 57.059 56.287 -0.038 0.000 0.949 80 K CB -0.209 32.278 32.500 -0.022 0.000 0.726 80 K HN 0.065 nan 8.250 nan 0.000 0.443 81 I N 0.393 120.945 120.570 -0.030 0.000 2.163 81 I HA -0.316 3.852 4.170 -0.003 0.000 0.243 81 I C 2.141 178.181 176.117 -0.129 0.000 1.085 81 I CA 1.327 62.591 61.300 -0.060 0.000 1.347 81 I CB -0.420 37.623 38.000 0.072 0.000 1.044 81 I HN 0.108 nan 8.210 nan 0.000 0.408 82 A N 0.514 123.316 122.820 -0.030 0.000 1.927 82 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 82 A C 2.436 180.017 177.584 -0.005 0.000 1.185 82 A CA 2.163 54.220 52.037 0.033 0.000 0.639 82 A CB -1.107 17.885 19.000 -0.013 0.000 0.820 82 A HN 0.279 nan 8.150 nan 0.000 0.451 83 V N -0.280 119.614 119.914 -0.033 0.000 2.343 83 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 83 V C 2.462 178.555 176.094 -0.002 0.000 1.051 83 V CA 2.476 64.757 62.300 -0.032 0.000 1.036 83 V CB -0.633 31.175 31.823 -0.026 0.000 0.654 83 V HN 0.577 nan 8.190 nan 0.000 0.451 84 K N -1.189 119.217 120.400 0.009 0.000 2.097 84 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 84 K C 2.108 178.781 176.600 0.122 0.000 1.050 84 K CA 1.364 57.676 56.287 0.043 0.000 0.938 84 K CB -0.249 32.268 32.500 0.028 0.000 0.718 84 K HN 0.632 nan 8.250 nan 0.000 0.442 85 H N -0.720 118.364 119.070 0.023 0.000 2.299 85 H HA -0.112 4.442 4.556 -0.003 0.000 0.302 85 H C 2.242 177.582 175.328 0.020 0.000 1.078 85 H CA 1.078 57.143 56.048 0.027 0.000 1.323 85 H CB 0.065 29.894 29.762 0.112 0.000 1.381 85 H HN 0.224 nan 8.280 nan 0.000 0.498 86 C N 0.500 119.823 119.300 0.039 0.000 2.425 86 C HA -0.152 4.306 4.460 -0.003 0.000 0.277 86 C C 2.743 177.787 174.990 0.090 0.000 1.280 86 C CA 1.115 60.030 59.018 -0.173 0.000 1.744 86 C CB -0.731 26.693 27.740 -0.527 0.000 1.989 86 C HN 0.637 nan 8.230 nan 0.000 0.491 87 Q N 0.737 120.575 119.800 0.063 0.000 2.167 87 Q HA -0.119 4.220 4.340 -0.003 0.000 0.202 87 Q C 2.122 178.171 176.000 0.082 0.000 0.970 87 Q CA 1.673 57.521 55.803 0.076 0.000 0.855 87 Q CB -0.168 28.598 28.738 0.047 0.000 0.911 87 Q HN 0.660 nan 8.270 nan 0.000 0.438 88 A N -0.288 122.575 122.820 0.071 0.000 2.123 88 A HA 0.265 4.583 4.320 -0.003 0.000 0.214 88 A C 1.409 179.021 177.584 0.048 0.000 1.152 88 A CA 0.872 52.924 52.037 0.024 0.000 0.728 88 A CB -0.226 18.738 19.000 -0.061 0.000 0.814 88 A HN 0.633 nan 8.150 nan 0.000 0.464 89 G N -1.013 107.872 108.800 0.141 0.000 2.164 89 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.212 89 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.212 89 G C -0.014 175.017 174.900 0.218 0.000 1.031 89 G CA -0.057 45.160 45.100 0.194 0.000 0.730 89 G HN 0.722 nan 8.290 nan 0.000 0.501 90 V N 0.520 120.559 119.914 0.208 0.000 2.572 90 V HA 0.562 4.681 4.120 -0.003 0.000 0.291 90 V C 0.993 177.328 176.094 0.402 0.000 1.039 90 V CA 0.615 63.032 62.300 0.194 0.000 1.055 90 V CB 1.129 32.876 31.823 -0.127 0.000 0.969 90 V HN 1.219 nan 8.190 nan 0.000 0.482 91 A N 4.212 127.299 122.820 0.445 0.000 2.330 91 A HA 0.809 5.127 4.320 -0.003 0.000 0.329 91 A C 1.214 178.978 177.584 0.301 0.000 1.135 91 A CA -0.002 52.162 52.037 0.212 0.000 0.817 91 A CB 1.364 20.290 19.000 -0.124 0.000 1.269 91 A HN 1.119 nan 8.150 nan 0.000 0.469 92 A N 0.741 123.706 122.820 0.241 0.000 1.948 92 A HA 0.080 4.398 4.320 -0.003 0.000 0.220 92 A C 2.154 179.879 177.584 0.235 0.000 1.177 92 A CA 2.550 54.734 52.037 0.246 0.000 0.636 92 A CB -0.935 18.122 19.000 0.095 0.000 0.815 92 A HN 1.804 nan 8.150 nan 0.000 0.449 93 A N -1.405 121.455 122.820 0.066 0.000 2.168 93 A HA -0.048 4.270 4.320 -0.003 0.000 0.215 93 A C 1.694 179.288 177.584 0.016 0.000 1.152 93 A CA 1.326 53.369 52.037 0.011 0.000 0.716 93 A CB -0.865 18.094 19.000 -0.068 0.000 0.794 93 A HN 0.760 nan 8.150 nan 0.000 0.465 94 H N -2.571 116.550 119.070 0.085 0.000 2.457 94 H HA -0.116 4.438 4.556 -0.003 0.000 0.294 94 H C 1.556 176.869 175.328 -0.024 0.000 1.064 94 H CA 1.648 57.680 56.048 -0.027 0.000 1.330 94 H CB -0.138 29.536 29.762 -0.147 0.000 1.395 94 H HN 0.647 nan 8.280 nan 0.000 0.541 95 Y N 0.140 120.539 120.300 0.164 0.000 2.207 95 Y HA -0.143 4.405 4.550 -0.002 0.000 0.287 95 Y C -0.522 175.522 175.900 0.239 0.000 1.156 95 Y CA 0.893 59.109 58.100 0.193 0.000 1.182 95 Y CB -1.277 37.268 38.460 0.142 0.000 0.979 95 Y HN 0.279 nan 8.280 nan 0.000 0.521 96 P HA -0.137 nan 4.420 nan 0.000 0.217 96 P C 1.422 178.753 177.300 0.051 0.000 1.151 96 P CA 1.548 64.762 63.100 0.190 0.000 0.828 96 P CB -0.020 31.758 31.700 0.129 0.000 0.788 97 I N -1.383 119.171 120.570 -0.027 0.000 2.252 97 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 97 I C 2.180 178.173 176.117 -0.207 0.000 1.102 97 I CA 1.168 62.333 61.300 -0.226 0.000 1.385 97 I CB -0.611 37.155 38.000 -0.390 0.000 1.064 97 I HN -0.195 nan 8.210 nan 0.000 0.414 98 V N 0.906 120.762 119.914 -0.096 0.000 2.343 98 V HA -0.220 3.898 4.120 -0.003 0.000 0.247 98 V C 2.538 178.535 176.094 -0.162 0.000 1.051 98 V CA 2.207 64.501 62.300 -0.011 0.000 1.036 98 V CB -1.246 30.597 31.823 0.033 0.000 0.654 98 V HN 0.579 nan 8.190 nan 0.000 0.451 99 G N -1.210 107.368 108.800 -0.370 0.000 2.422 99 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 99 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 99 G C 1.461 176.137 174.900 -0.373 0.000 1.146 99 G CA 0.727 45.282 45.100 -0.908 0.000 0.769 99 G HN 0.550 nan 8.290 nan 0.000 0.547 100 Q N -0.144 119.555 119.800 -0.168 0.000 2.050 100 Q HA -0.100 4.239 4.340 -0.003 0.000 0.202 100 Q C 2.502 178.465 176.000 -0.062 0.000 0.980 100 Q CA 1.247 57.002 55.803 -0.080 0.000 0.840 100 Q CB -0.090 28.630 28.738 -0.031 0.000 0.898 100 Q HN 0.318 nan 8.270 nan 0.000 0.424 101 E N 0.639 120.810 120.200 -0.047 0.000 2.152 101 E HA -0.122 4.227 4.350 -0.003 0.000 0.192 101 E C 1.953 178.624 176.600 0.117 0.000 0.983 101 E CA 0.445 56.838 56.400 -0.011 0.000 0.818 101 E CB -0.197 29.392 29.700 -0.186 0.000 0.758 101 E HN 0.190 nan 8.360 nan 0.000 0.467 102 L N 0.715 121.997 121.223 0.099 0.000 2.017 102 L HA -0.145 4.194 4.340 -0.003 0.000 0.208 102 L C 2.086 178.884 176.870 -0.119 0.000 1.073 102 L CA 1.332 56.115 54.840 -0.095 0.000 0.745 102 L CB -0.547 41.264 42.059 -0.413 0.000 0.894 102 L HN 0.103 nan 8.230 nan 0.000 0.432 103 L N -0.276 120.872 121.223 -0.124 0.000 2.083 103 L HA -0.109 4.229 4.340 -0.003 0.000 0.209 103 L C 2.509 179.348 176.870 -0.052 0.000 1.083 103 L CA 1.953 56.751 54.840 -0.070 0.000 0.752 103 L CB -2.177 39.862 42.059 -0.032 0.000 0.899 103 L HN 0.481 nan 8.230 nan 0.000 0.433 104 G N -0.956 107.820 108.800 -0.039 0.000 2.418 104 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 104 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 104 G C 1.745 176.619 174.900 -0.044 0.000 1.158 104 G CA 0.905 45.985 45.100 -0.033 0.000 0.771 104 G HN 0.498 nan 8.290 nan 0.000 0.545 105 A N 0.896 123.693 122.820 -0.038 0.000 1.883 105 A HA 0.007 4.325 4.320 -0.003 0.000 0.217 105 A C 2.393 179.923 177.584 -0.089 0.000 1.186 105 A CA 1.352 53.363 52.037 -0.044 0.000 0.624 105 A CB -0.400 18.600 19.000 -0.000 0.000 0.822 105 A HN 0.376 nan 8.150 nan 0.000 0.444 106 I N -0.433 120.059 120.570 -0.131 0.000 2.286 106 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 106 I C 2.538 178.577 176.117 -0.130 0.000 1.115 106 I CA 1.919 63.105 61.300 -0.190 0.000 1.392 106 I CB -0.215 37.606 38.000 -0.299 0.000 1.065 106 I HN 0.460 nan 8.210 nan 0.000 0.418 107 K N 1.303 121.653 120.400 -0.084 0.000 2.057 107 K HA -0.202 4.116 4.320 -0.003 0.000 0.206 107 K C 1.968 178.534 176.600 -0.056 0.000 1.050 107 K CA 1.489 57.744 56.287 -0.053 0.000 0.935 107 K CB -0.036 32.446 32.500 -0.030 0.000 0.715 107 K HN 0.239 nan 8.250 nan 0.000 0.439 108 E N 0.047 120.210 120.200 -0.062 0.000 2.077 108 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 108 E C 1.945 178.492 176.600 -0.090 0.000 0.989 108 E CA 1.382 57.743 56.400 -0.065 0.000 0.800 108 E CB 0.132 29.795 29.700 -0.061 0.000 0.746 108 E HN 0.119 nan 8.360 nan 0.000 0.452 109 V N 1.047 120.895 119.914 -0.110 0.000 2.307 109 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 109 V C 2.243 178.252 176.094 -0.141 0.000 1.045 109 V CA 1.318 63.521 62.300 -0.161 0.000 1.024 109 V CB -0.292 31.443 31.823 -0.146 0.000 0.651 109 V HN 0.315 nan 8.190 nan 0.000 0.449 110 L N -0.448 120.721 121.223 -0.089 0.000 2.191 110 L HA 0.056 4.394 4.340 -0.003 0.000 0.212 110 L C 1.835 178.681 176.870 -0.040 0.000 1.103 110 L CA 1.024 55.835 54.840 -0.047 0.000 0.769 110 L CB -1.091 40.948 42.059 -0.033 0.000 0.908 110 L HN 0.594 nan 8.230 nan 0.000 0.438 111 G N 0.447 109.216 108.800 -0.052 0.000 2.634 111 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.309 111 G HA3 -0.430 3.528 3.960 -0.003 0.000 0.309 111 G C 0.628 175.517 174.900 -0.019 0.000 1.265 111 G CA 0.491 45.566 45.100 -0.040 0.000 0.998 111 G HN 0.261 nan 8.290 nan 0.000 0.551 112 D N 0.841 121.234 120.400 -0.012 0.000 2.190 112 D HA -0.015 4.624 4.640 -0.003 0.000 0.200 112 D C 2.719 179.024 176.300 0.009 0.000 0.992 112 D CA 1.911 55.910 54.000 -0.001 0.000 0.854 112 D CB -0.629 40.171 40.800 0.001 0.000 0.936 112 D HN 0.790 nan 8.370 nan 0.000 0.462 113 A N 0.462 123.290 122.820 0.012 0.000 2.209 113 A HA 0.145 4.463 4.320 -0.003 0.000 0.212 113 A C 1.645 179.247 177.584 0.031 0.000 1.158 113 A CA 0.818 52.870 52.037 0.025 0.000 0.742 113 A CB -0.213 18.806 19.000 0.031 0.000 0.790 113 A HN 0.151 nan 8.150 nan 0.000 0.472 114 A N 1.578 124.409 122.820 0.019 0.000 3.004 114 A HA 0.395 4.714 4.320 -0.003 0.000 0.252 114 A C 1.097 178.703 177.584 0.036 0.000 1.802 114 A CA 0.533 52.585 52.037 0.025 0.000 1.424 114 A CB -1.773 17.231 19.000 0.006 0.000 1.005 114 A HN 0.661 nan 8.150 nan 0.000 0.631 115 T N -1.934 112.649 114.554 0.047 0.000 2.795 115 T HA 0.059 4.407 4.350 -0.003 0.000 0.314 115 T C 0.660 175.392 174.700 0.054 0.000 1.069 115 T CA 0.293 62.420 62.100 0.046 0.000 1.071 115 T CB 0.521 69.417 68.868 0.046 0.000 0.988 115 T HN 0.460 nan 8.240 nan 0.000 0.543 116 D N 0.918 121.345 120.400 0.044 0.000 2.097 116 D HA -0.119 4.520 4.640 -0.003 0.000 0.195 116 D C 1.729 178.063 176.300 0.057 0.000 0.989 116 D CA 1.221 55.248 54.000 0.046 0.000 0.827 116 D CB -0.366 40.454 40.800 0.034 0.000 0.966 116 D HN 0.636 nan 8.370 nan 0.000 0.456 117 D N 0.875 121.305 120.400 0.049 0.000 2.116 117 D HA -0.125 4.514 4.640 -0.003 0.000 0.193 117 D C 2.381 178.725 176.300 0.074 0.000 0.998 117 D CA 0.506 54.534 54.000 0.047 0.000 0.836 117 D CB -0.242 40.580 40.800 0.038 0.000 0.951 117 D HN 0.265 nan 8.370 nan 0.000 0.449 118 I N 0.857 121.489 120.570 0.103 0.000 2.163 118 I HA -0.265 3.904 4.170 -0.003 0.000 0.243 118 I C 2.547 178.824 176.117 0.267 0.000 1.085 118 I CA 0.733 62.144 61.300 0.184 0.000 1.347 118 I CB -0.197 37.914 38.000 0.186 0.000 1.044 118 I HN 0.022 nan 8.210 nan 0.000 0.408 119 L N 0.262 121.597 121.223 0.186 0.000 2.042 119 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 119 L C 2.106 179.081 176.870 0.175 0.000 1.076 119 L CA 1.486 56.437 54.840 0.186 0.000 0.749 119 L CB -0.870 41.251 42.059 0.104 0.000 0.893 119 L HN 0.298 nan 8.230 nan 0.000 0.432 120 D N 0.185 120.651 120.400 0.111 0.000 2.178 120 D HA -0.098 4.541 4.640 -0.003 0.000 0.202 120 D C 2.219 178.551 176.300 0.053 0.000 0.974 120 D CA 1.234 55.280 54.000 0.077 0.000 0.841 120 D CB -0.046 40.784 40.800 0.050 0.000 0.953 120 D HN 0.271 nan 8.370 nan 0.000 0.478 121 A N 0.225 123.059 122.820 0.024 0.000 1.877 121 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 121 A C 2.092 179.575 177.584 -0.168 0.000 1.186 121 A CA 1.139 53.114 52.037 -0.104 0.000 0.620 121 A CB -1.218 17.671 19.000 -0.185 0.000 0.822 121 A HN 0.291 nan 8.150 nan 0.000 0.443 122 W N -0.158 121.166 121.300 0.041 0.000 2.363 122 W HA 0.011 4.670 4.660 -0.002 0.000 0.296 122 W C 2.535 179.105 176.519 0.085 0.000 1.212 122 W CA 1.173 58.550 57.345 0.054 0.000 1.260 122 W CB -0.504 28.975 29.460 0.033 0.000 1.131 122 W HN 0.398 nan 8.180 nan 0.000 0.530 123 G N 0.499 109.448 108.800 0.248 0.000 2.459 123 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 123 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 123 G C 1.421 176.425 174.900 0.172 0.000 1.183 123 G CA 1.254 46.474 45.100 0.200 0.000 0.776 123 G HN 0.209 nan 8.290 nan 0.000 0.552 124 K N 0.636 121.084 120.400 0.080 0.000 2.057 124 K HA 0.038 4.356 4.320 -0.003 0.000 0.207 124 K C 2.965 179.574 176.600 0.015 0.000 1.049 124 K CA 1.025 57.331 56.287 0.033 0.000 0.931 124 K CB -0.279 32.210 32.500 -0.017 0.000 0.714 124 K HN 0.265 nan 8.250 nan 0.000 0.440 125 A N 0.956 123.758 122.820 -0.031 0.000 1.883 125 A HA -0.237 4.082 4.320 -0.003 0.000 0.217 125 A C 2.113 179.733 177.584 0.059 0.000 1.186 125 A CA 1.603 53.604 52.037 -0.060 0.000 0.624 125 A CB -0.870 17.973 19.000 -0.262 0.000 0.822 125 A HN 0.467 nan 8.150 nan 0.000 0.444 126 Y N 0.928 121.279 120.300 0.085 0.000 2.181 126 Y HA -0.066 4.482 4.550 -0.003 0.000 0.288 126 Y C 2.404 178.358 175.900 0.089 0.000 1.146 126 Y CA 1.369 59.539 58.100 0.117 0.000 1.164 126 Y CB -0.885 37.655 38.460 0.133 0.000 0.982 126 Y HN 0.216 nan 8.280 nan 0.000 0.515 127 G N -0.117 108.672 108.800 -0.018 0.000 2.491 127 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.218 127 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.218 127 G C 1.747 176.561 174.900 -0.144 0.000 1.180 127 G CA 1.720 46.769 45.100 -0.086 0.000 0.774 127 G HN 0.375 nan 8.290 nan 0.000 0.562 128 V N 0.915 120.777 119.914 -0.087 0.000 2.490 128 V HA -0.106 4.012 4.120 -0.003 0.000 0.250 128 V C 2.766 178.814 176.094 -0.076 0.000 1.061 128 V CA 1.449 63.705 62.300 -0.074 0.000 1.064 128 V CB -0.256 31.535 31.823 -0.053 0.000 0.670 128 V HN 0.410 nan 8.190 nan 0.000 0.461 129 I N 0.147 120.664 120.570 -0.088 0.000 2.286 129 I HA -0.150 4.019 4.170 -0.003 0.000 0.245 129 I C 2.659 178.784 176.117 0.014 0.000 1.104 129 I CA 1.265 62.562 61.300 -0.004 0.000 1.397 129 I CB -0.589 37.433 38.000 0.038 0.000 1.072 129 I HN 0.262 nan 8.210 nan 0.000 0.417 130 A N 0.717 123.386 122.820 -0.252 0.000 1.908 130 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 130 A C 1.935 179.387 177.584 -0.220 0.000 1.181 130 A CA 2.094 53.967 52.037 -0.273 0.000 0.627 130 A CB -0.667 18.023 19.000 -0.518 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.445 131 D N -0.121 120.173 120.400 -0.176 0.000 2.158 131 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 131 D C 2.027 178.266 176.300 -0.102 0.000 0.995 131 D CA 1.614 55.532 54.000 -0.136 0.000 0.846 131 D CB -0.440 40.303 40.800 -0.095 0.000 0.941 131 D HN 0.288 nan 8.370 nan 0.000 0.456 132 V N 0.406 120.281 119.914 -0.065 0.000 2.358 132 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 132 V C 2.187 178.204 176.094 -0.128 0.000 1.047 132 V CA 1.213 63.450 62.300 -0.104 0.000 1.035 132 V CB -0.626 31.116 31.823 -0.135 0.000 0.658 132 V HN 0.044 nan 8.190 nan 0.000 0.452 133 F N -0.072 119.796 119.950 -0.138 0.000 2.113 133 F HA -0.093 4.432 4.527 -0.002 0.000 0.297 133 F C 2.209 177.919 175.800 -0.150 0.000 1.103 133 F CA 1.673 59.624 58.000 -0.081 0.000 1.248 133 F CB -0.461 38.572 39.000 0.056 0.000 0.999 133 F HN 0.031 nan 8.300 nan 0.000 0.475 134 I N -0.389 120.080 120.570 -0.168 0.000 2.208 134 I HA -0.327 3.841 4.170 -0.003 0.000 0.245 134 I C 2.434 178.521 176.117 -0.049 0.000 1.097 134 I CA 1.167 62.350 61.300 -0.196 0.000 1.363 134 I CB -0.490 37.318 38.000 -0.320 0.000 1.051 134 I HN 0.209 nan 8.210 nan 0.000 0.413 135 Q N 0.174 119.937 119.800 -0.061 0.000 2.046 135 Q HA -0.130 4.209 4.340 -0.003 0.000 0.200 135 Q C 2.536 178.517 176.000 -0.032 0.000 0.975 135 Q CA 1.421 57.201 55.803 -0.038 0.000 0.836 135 Q CB -0.549 28.158 28.738 -0.053 0.000 0.896 135 Q HN 0.413 nan 8.270 nan 0.000 0.428 136 V N 1.463 121.340 119.914 -0.061 0.000 2.407 136 V HA -0.240 3.879 4.120 -0.003 0.000 0.248 136 V C 2.047 178.113 176.094 -0.047 0.000 1.055 136 V CA 1.895 64.151 62.300 -0.072 0.000 1.049 136 V CB -0.503 31.238 31.823 -0.138 0.000 0.662 136 V HN 0.360 nan 8.190 nan 0.000 0.455 137 E N 0.175 120.369 120.200 -0.010 0.000 2.107 137 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 137 E C 2.349 178.940 176.600 -0.014 0.000 0.982 137 E CA 1.073 57.438 56.400 -0.059 0.000 0.809 137 E CB -0.343 29.395 29.700 0.062 0.000 0.756 137 E HN 0.585 nan 8.360 nan 0.000 0.459 138 A N 1.807 124.694 122.820 0.112 0.000 1.908 138 A HA -0.241 4.078 4.320 -0.003 0.000 0.218 138 A C 1.661 179.322 177.584 0.127 0.000 1.181 138 A CA 1.815 53.963 52.037 0.186 0.000 0.627 138 A CB -0.383 18.686 19.000 0.114 0.000 0.818 138 A HN 0.130 nan 8.150 nan 0.000 0.445 139 D N -0.479 119.951 120.400 0.049 0.000 2.178 139 D HA -0.074 4.564 4.640 -0.003 0.000 0.202 139 D C 1.627 177.937 176.300 0.016 0.000 0.974 139 D CA 0.880 54.896 54.000 0.025 0.000 0.841 139 D CB -0.158 40.641 40.800 -0.002 0.000 0.953 139 D HN 0.307 nan 8.370 nan 0.000 0.478 140 L N -0.119 121.087 121.223 -0.028 0.000 2.179 140 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 140 L C 2.045 178.915 176.870 -0.000 0.000 1.096 140 L CA 0.909 55.715 54.840 -0.056 0.000 0.779 140 L CB -0.817 41.149 42.059 -0.156 0.000 0.922 140 L HN 0.001 nan 8.230 nan 0.000 0.443 141 Y N -0.222 120.100 120.300 0.036 0.000 2.224 141 Y HA -0.174 4.374 4.550 -0.003 0.000 0.289 141 Y C 2.481 178.396 175.900 0.024 0.000 1.146 141 Y CA 0.870 58.992 58.100 0.035 0.000 1.182 141 Y CB -0.937 37.548 38.460 0.041 0.000 0.983 141 Y HN 0.149 nan 8.280 nan 0.000 0.524 142 A N -0.209 122.724 122.820 0.189 0.000 1.873 142 A HA -0.233 4.085 4.320 -0.003 0.000 0.215 142 A C 2.106 179.734 177.584 0.074 0.000 1.186 142 A CA 1.672 53.771 52.037 0.103 0.000 0.616 142 A CB -0.744 18.300 19.000 0.074 0.000 0.823 142 A HN 0.522 nan 8.150 nan 0.000 0.442 143 Q N -0.597 119.238 119.800 0.058 0.000 2.234 143 Q HA -0.113 4.225 4.340 -0.003 0.000 0.206 143 Q C 2.218 178.244 176.000 0.044 0.000 0.980 143 Q CA 1.131 56.957 55.803 0.038 0.000 0.869 143 Q CB -0.396 28.353 28.738 0.019 0.000 0.912 143 Q HN 0.704 nan 8.270 nan 0.000 0.436 144 A N 0.107 122.968 122.820 0.068 0.000 2.067 144 A HA 0.029 4.348 4.320 -0.003 0.000 0.219 144 A C 1.129 178.749 177.584 0.059 0.000 1.158 144 A CA 0.692 52.770 52.037 0.070 0.000 0.661 144 A CB 0.208 19.272 19.000 0.107 0.000 0.801 144 A HN 0.210 nan 8.150 nan 0.000 0.452 145 V N 0.000 119.949 119.914 0.058 0.000 2.409 145 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 145 V CA 0.000 62.325 62.300 0.041 0.000 1.235 145 V CB 0.000 31.847 31.823 0.040 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556