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 3dza_1_C DATA FIRST_RESID 43 DATA SEQUENCE ATTQVQKEAA DVLQVAVQGA NAXRDIQFAR LALFHGQPDS AKKLTDDAAA DATA SEQUENCE LLAADDASWA KFVKTDAKAK XIADRYVIIN ASIALSEDYV ATPEKESAIQ DATA SEQUENCE SANEKLAKGD QKGAIDTLRL AGIGVIENQY LXPLNQTRKA VAQSQELLKA DATA SEQUENCE GKYYEANLVL KGAEEGIVVD SEXLV 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.582 177.584 -0.003 0.000 1.274 43 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 43 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 44 T N 0.195 114.747 114.554 -0.003 0.000 2.720 44 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 44 T C 2.116 176.810 174.700 -0.010 0.000 1.037 44 T CA 2.549 64.646 62.100 -0.005 0.000 1.144 44 T CB -0.205 68.661 68.868 -0.003 0.000 0.864 44 T HN 0.563 nan 8.240 nan 0.000 0.444 45 T N 1.841 116.388 114.554 -0.011 0.000 2.684 45 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 45 T C 2.047 176.736 174.700 -0.018 0.000 1.036 45 T CA 1.525 63.614 62.100 -0.018 0.000 1.148 45 T CB -0.328 68.529 68.868 -0.018 0.000 0.863 45 T HN 0.467 nan 8.240 nan 0.000 0.436 46 Q N 0.408 120.200 119.800 -0.013 0.000 2.050 46 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 46 Q C 2.373 178.369 176.000 -0.008 0.000 0.980 46 Q CA 1.337 57.134 55.803 -0.010 0.000 0.840 46 Q CB -0.225 28.509 28.738 -0.007 0.000 0.898 46 Q HN 0.354 nan 8.270 nan 0.000 0.424 47 V N 1.153 121.064 119.914 -0.006 0.000 2.295 47 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 47 V C 2.322 178.414 176.094 -0.003 0.000 1.049 47 V CA 2.182 64.480 62.300 -0.002 0.000 1.024 47 V CB -0.639 31.183 31.823 -0.001 0.000 0.648 47 V HN 0.455 nan 8.190 nan 0.000 0.447 48 Q N -0.430 119.364 119.800 -0.009 0.000 2.084 48 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 48 Q C 2.349 178.338 176.000 -0.018 0.000 0.978 48 Q CA 1.620 57.415 55.803 -0.014 0.000 0.844 48 Q CB -0.199 28.525 28.738 -0.023 0.000 0.898 48 Q HN 0.429 nan 8.270 nan 0.000 0.426 49 K N 1.418 121.805 120.400 -0.022 0.000 2.057 49 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 49 K C 1.755 178.358 176.600 0.004 0.000 1.050 49 K CA 1.534 57.807 56.287 -0.023 0.000 0.935 49 K CB -0.125 32.357 32.500 -0.029 0.000 0.715 49 K HN 0.182 nan 8.250 nan 0.000 0.439 50 E N -0.611 119.593 120.200 0.007 0.000 2.051 50 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 50 E C 1.752 178.368 176.600 0.027 0.000 0.991 50 E CA 1.202 57.612 56.400 0.018 0.000 0.799 50 E CB -0.197 29.509 29.700 0.011 0.000 0.748 50 E HN 0.370 nan 8.360 nan 0.000 0.449 51 A N 1.171 124.003 122.820 0.020 0.000 1.877 51 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 51 A C 2.388 179.996 177.584 0.039 0.000 1.186 51 A CA 1.840 53.892 52.037 0.025 0.000 0.620 51 A CB -0.762 18.248 19.000 0.017 0.000 0.822 51 A HN 0.413 nan 8.150 nan 0.000 0.443 52 A N -0.087 122.751 122.820 0.030 0.000 1.930 52 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 52 A C 1.740 179.397 177.584 0.122 0.000 1.175 52 A CA 1.836 53.895 52.037 0.037 0.000 0.627 52 A CB -0.596 18.384 19.000 -0.033 0.000 0.815 52 A HN 0.445 nan 8.150 nan 0.000 0.443 53 D N -0.122 120.363 120.400 0.142 0.000 2.116 53 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 53 D C 2.094 178.496 176.300 0.169 0.000 0.998 53 D CA 2.103 56.250 54.000 0.245 0.000 0.836 53 D CB -0.483 40.409 40.800 0.153 0.000 0.951 53 D HN 0.484 nan 8.370 nan 0.000 0.449 54 V N -1.413 118.560 119.914 0.098 0.000 3.217 54 V HA 0.046 4.165 4.120 -0.001 0.000 0.264 54 V C 1.899 178.036 176.094 0.071 0.000 1.135 54 V CA 0.745 63.084 62.300 0.064 0.000 1.142 54 V CB -0.658 31.189 31.823 0.039 0.000 0.754 54 V HN 0.090 nan 8.190 nan 0.000 0.484 55 L N -0.167 121.113 121.223 0.096 0.000 2.592 55 L HA 0.255 4.595 4.340 -0.001 0.000 0.227 55 L C 0.929 177.881 176.870 0.136 0.000 1.127 55 L CA 0.048 54.944 54.840 0.093 0.000 0.884 55 L CB -0.194 41.912 42.059 0.078 0.000 1.065 55 L HN 0.336 nan 8.230 nan 0.000 0.457 56 Q N -0.303 119.624 119.800 0.211 0.000 2.468 56 Q HA -0.157 4.182 4.340 -0.001 0.000 0.289 56 Q C -0.673 175.580 176.000 0.421 0.000 1.299 56 Q CA 0.506 56.502 55.803 0.322 0.000 0.838 56 Q CB -2.360 26.469 28.738 0.152 0.000 1.195 56 Q HN 0.226 nan 8.270 nan 0.000 0.456 57 V N -0.060 120.030 119.914 0.293 0.000 2.448 57 V HA 0.691 4.811 4.120 -0.001 0.000 0.295 57 V C 0.465 176.342 176.094 -0.363 0.000 1.025 57 V CA -0.329 62.007 62.300 0.059 0.000 0.859 57 V CB 2.017 33.862 31.823 0.037 0.000 0.988 57 V HN 0.337 nan 8.190 nan 0.000 0.431 58 A N 4.064 126.559 122.820 -0.541 0.000 2.807 58 A HA 0.375 4.695 4.320 -0.001 0.000 0.307 58 A C 1.135 178.515 177.584 -0.341 0.000 1.532 58 A CA 0.009 51.517 52.037 -0.881 0.000 1.215 58 A CB 0.438 19.135 19.000 -0.506 0.000 1.127 58 A HN 0.914 nan 8.150 nan 0.000 0.543 59 V N 2.441 122.171 119.914 -0.307 0.000 2.568 59 V HA -0.280 3.840 4.120 -0.001 0.000 0.253 59 V C 2.355 178.375 176.094 -0.123 0.000 1.072 59 V CA 2.807 65.014 62.300 -0.155 0.000 1.084 59 V CB -0.463 31.288 31.823 -0.120 0.000 0.676 59 V HN 1.022 nan 8.190 nan 0.000 0.469 60 Q N -0.103 119.592 119.800 -0.176 0.000 2.135 60 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 60 Q C 2.094 178.145 176.000 0.086 0.000 0.981 60 Q CA 2.218 57.959 55.803 -0.104 0.000 0.856 60 Q CB -0.628 27.945 28.738 -0.275 0.000 0.902 60 Q HN 0.665 nan 8.270 nan 0.000 0.425 61 G N 0.020 108.937 108.800 0.195 0.000 2.404 61 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.215 61 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.215 61 G C 1.475 176.408 174.900 0.055 0.000 1.174 61 G CA 0.718 45.958 45.100 0.232 0.000 0.780 61 G HN 0.502 nan 8.290 nan 0.000 0.537 62 A N 1.470 124.292 122.820 0.004 0.000 1.917 62 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 62 A C 2.292 179.831 177.584 -0.076 0.000 1.182 62 A CA 2.085 54.095 52.037 -0.046 0.000 0.633 62 A CB -0.522 18.442 19.000 -0.059 0.000 0.819 62 A HN 0.360 nan 8.150 nan 0.000 0.448 63 N N 0.537 119.198 118.700 -0.066 0.000 2.120 63 N HA -0.004 4.736 4.740 -0.001 0.000 0.188 63 N C 1.204 176.663 175.510 -0.084 0.000 1.024 63 N CA 1.037 54.032 53.050 -0.091 0.000 0.852 63 N CB -0.884 37.562 38.487 -0.069 0.000 1.003 63 N HN 0.544 nan 8.380 nan 0.000 0.424 67 D N 1.510 121.747 120.400 -0.273 0.000 2.116 67 D HA -0.128 4.511 4.640 -0.001 0.000 0.193 67 D C 1.794 178.071 176.300 -0.040 0.000 0.998 67 D CA 1.759 55.681 54.000 -0.130 0.000 0.836 67 D CB -0.093 40.672 40.800 -0.058 0.000 0.951 67 D HN 0.360 nan 8.370 nan 0.000 0.449 68 I N 0.637 121.179 120.570 -0.048 0.000 2.179 68 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 68 I C 2.642 178.777 176.117 0.030 0.000 1.088 68 I CA 1.059 62.355 61.300 -0.007 0.000 1.357 68 I CB -0.297 37.690 38.000 -0.022 0.000 1.051 68 I HN 0.058 nan 8.210 nan 0.000 0.409 69 Q N 0.838 120.642 119.800 0.006 0.000 2.045 69 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 69 Q C 2.349 178.498 176.000 0.249 0.000 0.991 69 Q CA 2.044 57.898 55.803 0.085 0.000 0.851 69 Q CB -0.136 28.615 28.738 0.022 0.000 0.911 69 Q HN 0.336 nan 8.270 nan 0.000 0.418 70 F N 0.431 120.379 119.950 -0.004 0.000 2.171 70 F HA -0.076 4.450 4.527 -0.001 0.000 0.300 70 F C 2.496 178.290 175.800 -0.011 0.000 1.090 70 F CA 0.767 58.759 58.000 -0.014 0.000 1.293 70 F CB -1.351 37.633 39.000 -0.027 0.000 1.013 70 F HN 0.230 nan 8.300 nan 0.000 0.486 71 A N 0.279 123.209 122.820 0.184 0.000 1.908 71 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 71 A C 2.425 180.048 177.584 0.065 0.000 1.181 71 A CA 1.568 53.656 52.037 0.085 0.000 0.627 71 A CB -0.635 18.394 19.000 0.050 0.000 0.818 71 A HN 0.306 nan 8.150 nan 0.000 0.445 72 R N -0.717 119.846 120.500 0.104 0.000 2.075 72 R HA -0.006 4.334 4.340 -0.001 0.000 0.232 72 R C 2.115 178.556 176.300 0.234 0.000 1.126 72 R CA 1.302 57.485 56.100 0.139 0.000 0.963 72 R CB -0.553 29.849 30.300 0.169 0.000 0.858 72 R HN 0.491 nan 8.270 nan 0.000 0.435 73 L N 0.403 121.754 121.223 0.214 0.000 1.990 73 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 73 L C 2.728 179.736 176.870 0.230 0.000 1.072 73 L CA 1.528 56.508 54.840 0.232 0.000 0.755 73 L CB -0.633 41.463 42.059 0.062 0.000 0.889 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 A N -0.054 122.800 122.820 0.057 0.000 1.883 74 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 74 A C 2.229 179.812 177.584 -0.002 0.000 1.186 74 A CA 1.672 53.704 52.037 -0.009 0.000 0.624 74 A CB -0.837 18.137 19.000 -0.043 0.000 0.822 74 A HN 0.379 nan 8.150 nan 0.000 0.444 75 L N -2.193 118.982 121.223 -0.080 0.000 2.013 75 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 75 L C 2.248 178.976 176.870 -0.237 0.000 1.073 75 L CA 1.476 56.150 54.840 -0.277 0.000 0.753 75 L CB -0.546 41.267 42.059 -0.410 0.000 0.890 75 L HN 0.394 nan 8.230 nan 0.000 0.432 76 F N -1.461 118.528 119.950 0.066 0.000 2.811 76 F HA -0.050 4.476 4.527 -0.001 0.000 0.301 76 F C 1.663 177.433 175.800 -0.049 0.000 1.151 76 F CA 0.529 58.549 58.000 0.033 0.000 1.412 76 F CB -0.497 38.524 39.000 0.034 0.000 1.113 76 F HN 0.112 nan 8.300 nan 0.000 0.579 77 H N -0.896 118.226 119.070 0.087 0.000 2.517 77 H HA 0.345 4.900 4.556 -0.001 0.000 0.282 77 H C 1.686 177.004 175.328 -0.016 0.000 1.023 77 H CA -0.019 56.048 56.048 0.032 0.000 1.169 77 H CB -0.182 29.580 29.762 0.001 0.000 1.454 77 H HN 0.119 nan 8.280 nan 0.000 0.556 78 G N 1.341 110.159 108.800 0.031 0.000 2.273 78 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.280 78 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.280 78 G C 0.026 174.886 174.900 -0.067 0.000 1.047 78 G CA -0.008 45.066 45.100 -0.043 0.000 0.869 78 G HN 0.527 nan 8.290 nan 0.000 0.502 79 Q N -0.549 119.197 119.800 -0.091 0.000 2.851 79 Q HA 0.229 4.569 4.340 -0.001 0.000 0.331 79 Q C -1.330 174.569 176.000 -0.167 0.000 0.979 79 Q CA -1.633 54.112 55.803 -0.097 0.000 0.955 79 Q CB 1.632 30.336 28.738 -0.057 0.000 1.298 79 Q HN 0.374 nan 8.270 nan 0.000 0.432 80 P HA -0.170 nan 4.420 nan 0.000 0.218 80 P C 0.138 177.360 177.300 -0.131 0.000 1.149 80 P CA 1.119 64.016 63.100 -0.338 0.000 0.817 80 P CB 0.489 31.898 31.700 -0.484 0.000 0.785 81 D N -0.305 120.050 120.400 -0.076 0.000 2.144 81 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 81 D C 2.226 178.509 176.300 -0.029 0.000 0.978 81 D CA 1.122 55.104 54.000 -0.031 0.000 0.833 81 D CB -0.820 39.969 40.800 -0.019 0.000 0.961 81 D HN 0.135 nan 8.370 nan 0.000 0.470 82 S N 0.118 115.792 115.700 -0.043 0.000 2.356 82 S HA -0.125 4.345 4.470 -0.001 0.000 0.223 82 S C 2.067 176.655 174.600 -0.020 0.000 1.032 82 S CA 1.404 59.586 58.200 -0.030 0.000 1.005 82 S CB -0.204 62.969 63.200 -0.045 0.000 0.867 82 S HN 0.240 nan 8.310 nan 0.000 0.449 83 A N 1.579 124.372 122.820 -0.045 0.000 1.908 83 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 83 A C 2.119 179.702 177.584 -0.002 0.000 1.181 83 A CA 2.089 54.108 52.037 -0.030 0.000 0.627 83 A CB -0.781 18.172 19.000 -0.078 0.000 0.818 83 A HN 0.667 nan 8.150 nan 0.000 0.445 84 K N -0.083 120.316 120.400 -0.002 0.000 2.026 84 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 84 K C 2.030 178.639 176.600 0.016 0.000 1.048 84 K CA 1.808 58.105 56.287 0.017 0.000 0.929 84 K CB -0.226 32.288 32.500 0.023 0.000 0.713 84 K HN 0.459 nan 8.250 nan 0.000 0.439 85 K N 0.503 120.910 120.400 0.012 0.000 2.063 85 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 85 K C 2.220 178.833 176.600 0.023 0.000 1.048 85 K CA 1.580 57.877 56.287 0.016 0.000 0.928 85 K CB -0.164 32.344 32.500 0.014 0.000 0.713 85 K HN 0.166 nan 8.250 nan 0.000 0.442 86 L N 0.417 121.658 121.223 0.030 0.000 2.056 86 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 86 L C 2.400 179.285 176.870 0.025 0.000 1.078 86 L CA 1.294 56.158 54.840 0.040 0.000 0.749 86 L CB -0.533 41.568 42.059 0.069 0.000 0.901 86 L HN 0.194 nan 8.230 nan 0.000 0.433 87 T N -1.312 113.255 114.554 0.022 0.000 2.821 87 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 87 T C 1.389 176.098 174.700 0.014 0.000 1.046 87 T CA 1.251 63.360 62.100 0.015 0.000 1.139 87 T CB -0.222 68.655 68.868 0.016 0.000 0.871 87 T HN 0.261 nan 8.240 nan 0.000 0.454 88 D N 0.974 121.384 120.400 0.017 0.000 2.144 88 D HA -0.073 4.566 4.640 -0.001 0.000 0.199 88 D C 1.914 178.225 176.300 0.018 0.000 0.984 88 D CA 0.977 54.987 54.000 0.017 0.000 0.834 88 D CB -0.417 40.393 40.800 0.016 0.000 0.955 88 D HN 0.384 nan 8.370 nan 0.000 0.465 89 D N -0.048 120.363 120.400 0.017 0.000 2.117 89 D HA -0.051 4.588 4.640 -0.001 0.000 0.198 89 D C 1.979 178.290 176.300 0.019 0.000 0.982 89 D CA 1.425 55.435 54.000 0.016 0.000 0.828 89 D CB 0.016 40.824 40.800 0.013 0.000 0.967 89 D HN 0.077 nan 8.370 nan 0.000 0.464 90 A N 0.621 123.449 122.820 0.013 0.000 1.883 90 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 90 A C 2.373 179.974 177.584 0.029 0.000 1.186 90 A CA 2.383 54.428 52.037 0.014 0.000 0.624 90 A CB -1.207 17.792 19.000 -0.002 0.000 0.822 90 A HN 0.331 nan 8.150 nan 0.000 0.444 91 A N -0.293 122.541 122.820 0.023 0.000 1.902 91 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 91 A C 2.529 180.141 177.584 0.046 0.000 1.181 91 A CA 2.268 54.321 52.037 0.026 0.000 0.623 91 A CB -1.062 17.948 19.000 0.017 0.000 0.818 91 A HN 1.111 nan 8.150 nan 0.000 0.443 92 A N -0.286 122.560 122.820 0.043 0.000 1.877 92 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 92 A C 2.190 179.818 177.584 0.074 0.000 1.186 92 A CA 1.503 53.569 52.037 0.048 0.000 0.620 92 A CB -0.641 18.377 19.000 0.030 0.000 0.822 92 A HN 0.470 nan 8.150 nan 0.000 0.443 93 L N -0.717 120.556 121.223 0.083 0.000 2.046 93 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 93 L C 2.496 179.545 176.870 0.298 0.000 1.077 93 L CA 1.156 56.073 54.840 0.128 0.000 0.747 93 L CB -0.509 41.618 42.059 0.113 0.000 0.896 93 L HN 0.367 nan 8.230 nan 0.000 0.432 94 L N -0.552 120.830 121.223 0.265 0.000 2.201 94 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 94 L C 2.597 179.648 176.870 0.302 0.000 1.105 94 L CA 0.699 55.710 54.840 0.285 0.000 0.775 94 L CB -0.574 41.506 42.059 0.036 0.000 0.913 94 L HN 0.213 nan 8.230 nan 0.000 0.440 95 A N 0.309 123.254 122.820 0.208 0.000 2.209 95 A HA 0.237 4.556 4.320 -0.001 0.000 0.212 95 A C 1.406 179.111 177.584 0.201 0.000 1.158 95 A CA 0.491 52.626 52.037 0.163 0.000 0.742 95 A CB -0.534 18.520 19.000 0.090 0.000 0.790 95 A HN 0.291 nan 8.150 nan 0.000 0.472 96 A N 1.517 124.490 122.820 0.255 0.000 2.587 96 A HA 0.325 4.645 4.320 -0.001 0.000 0.233 96 A C 0.261 177.978 177.584 0.220 0.000 1.049 96 A CA 0.229 52.339 52.037 0.121 0.000 0.754 96 A CB -0.169 18.735 19.000 -0.161 0.000 0.977 96 A HN 0.654 nan 8.150 nan 0.000 0.509 97 D N 1.356 121.816 120.400 0.100 0.000 2.368 97 D HA 0.111 4.750 4.640 -0.001 0.000 0.240 97 D C 0.203 176.649 176.300 0.243 0.000 1.169 97 D CA -0.180 53.908 54.000 0.146 0.000 0.906 97 D CB 0.378 41.221 40.800 0.072 0.000 1.187 97 D HN 0.417 nan 8.370 nan 0.000 0.435 98 D N 0.634 121.168 120.400 0.224 0.000 2.149 98 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 98 D C 1.995 178.406 176.300 0.185 0.000 0.990 98 D CA 2.046 56.187 54.000 0.234 0.000 0.839 98 D CB -0.548 40.329 40.800 0.129 0.000 0.948 98 D HN 0.587 nan 8.370 nan 0.000 0.460 99 A N 0.744 123.627 122.820 0.106 0.000 1.902 99 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 99 A C 2.343 179.951 177.584 0.040 0.000 1.181 99 A CA 2.423 54.495 52.037 0.058 0.000 0.623 99 A CB -0.663 18.353 19.000 0.027 0.000 0.818 99 A HN 0.349 nan 8.150 nan 0.000 0.443 100 S N -1.766 113.944 115.700 0.018 0.000 2.387 100 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 100 S C 1.791 176.387 174.600 -0.006 0.000 1.026 100 S CA 1.124 59.287 58.200 -0.061 0.000 0.972 100 S CB -0.849 62.246 63.200 -0.175 0.000 0.814 100 S HN 0.705 nan 8.310 nan 0.000 0.477 101 W N 2.032 123.407 121.300 0.124 0.000 2.402 101 W HA 0.240 4.900 4.660 0.001 0.000 0.286 101 W C 2.926 179.532 176.519 0.145 0.000 1.221 101 W CA 0.420 57.876 57.345 0.184 0.000 1.257 101 W CB -0.402 29.120 29.460 0.103 0.000 1.120 101 W HN 0.440 nan 8.180 nan 0.000 0.551 102 A N 0.741 123.711 122.820 0.250 0.000 1.940 102 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 102 A C 1.940 179.531 177.584 0.010 0.000 1.176 102 A CA 2.018 54.129 52.037 0.124 0.000 0.631 102 A CB -0.918 18.121 19.000 0.066 0.000 0.814 102 A HN 0.361 nan 8.150 nan 0.000 0.446 103 K N -1.574 118.732 120.400 -0.158 0.000 2.218 103 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 103 K C 0.612 176.910 176.600 -0.502 0.000 1.046 103 K CA 1.830 57.840 56.287 -0.462 0.000 0.933 103 K CB -0.247 31.735 32.500 -0.863 0.000 0.728 103 K HN 0.476 nan 8.250 nan 0.000 0.454 104 F N -0.022 119.992 119.950 0.106 0.000 2.682 104 F HA 0.205 4.731 4.527 -0.002 0.000 0.308 104 F C 0.118 175.998 175.800 0.133 0.000 1.093 104 F CA -0.626 57.447 58.000 0.123 0.000 1.244 104 F CB 0.564 39.665 39.000 0.169 0.000 1.052 104 F HN -0.306 nan 8.300 nan 0.000 0.573 105 V N 1.857 121.913 119.914 0.236 0.000 2.572 105 V HA 0.016 4.135 4.120 -0.001 0.000 0.291 105 V C 0.472 176.646 176.094 0.132 0.000 1.039 105 V CA -0.775 61.634 62.300 0.181 0.000 1.055 105 V CB 1.054 32.961 31.823 0.140 0.000 0.969 105 V HN 0.097 nan 8.190 nan 0.000 0.482 106 K N 2.953 123.434 120.400 0.134 0.000 2.297 106 K HA 0.197 4.517 4.320 -0.001 0.000 0.286 106 K C 1.061 177.702 176.600 0.069 0.000 1.053 106 K CA 0.164 56.507 56.287 0.093 0.000 0.940 106 K CB 0.877 33.429 32.500 0.088 0.000 1.019 106 K HN 0.900 nan 8.250 nan 0.000 0.475 107 T N -0.523 114.058 114.554 0.044 0.000 3.060 107 T HA 0.005 4.355 4.350 -0.001 0.000 0.249 107 T C 0.398 175.106 174.700 0.013 0.000 1.079 107 T CA 0.191 62.308 62.100 0.030 0.000 1.013 107 T CB 0.003 68.885 68.868 0.023 0.000 0.975 107 T HN 0.698 nan 8.240 nan 0.000 0.518 108 D N 1.183 121.586 120.400 0.005 0.000 2.593 108 D HA 0.395 5.035 4.640 -0.001 0.000 0.241 108 D C 0.293 176.575 176.300 -0.030 0.000 1.257 108 D CA -0.687 53.307 54.000 -0.011 0.000 0.828 108 D CB -0.209 40.586 40.800 -0.009 0.000 1.049 108 D HN 0.439 nan 8.370 nan 0.000 0.490 109 A N 0.462 123.256 122.820 -0.043 0.000 2.484 109 A HA 0.452 4.771 4.320 -0.001 0.000 0.268 109 A C 1.652 179.175 177.584 -0.101 0.000 1.114 109 A CA 0.182 52.164 52.037 -0.092 0.000 0.780 109 A CB 0.260 19.170 19.000 -0.151 0.000 1.061 109 A HN 0.352 nan 8.150 nan 0.000 0.505 110 K N 1.483 121.827 120.400 -0.093 0.000 2.296 110 K HA 0.476 4.796 4.320 -0.001 0.000 0.200 110 K C 0.756 177.296 176.600 -0.100 0.000 1.048 110 K CA 1.512 57.751 56.287 -0.080 0.000 0.966 110 K CB -0.238 32.226 32.500 -0.061 0.000 0.754 110 K HN 1.887 nan 8.250 nan 0.000 0.466 111 A N 0.602 123.335 122.820 -0.146 0.000 2.359 111 A HA 0.705 5.024 4.320 -0.001 0.000 0.303 111 A C -0.532 176.873 177.584 -0.299 0.000 1.066 111 A CA -0.667 51.272 52.037 -0.164 0.000 0.730 111 A CB 1.126 20.052 19.000 -0.124 0.000 1.211 111 A HN 0.276 nan 8.150 nan 0.000 0.439 115 A N 2.396 125.270 122.820 0.090 0.000 2.475 115 A HA 0.621 4.941 4.320 -0.001 0.000 0.293 115 A C -0.505 177.121 177.584 0.071 0.000 1.252 115 A CA 0.632 52.719 52.037 0.083 0.000 0.920 115 A CB -0.472 18.554 19.000 0.043 0.000 1.125 115 A HN 0.737 nan 8.150 nan 0.000 0.528 116 D N 0.917 121.387 120.400 0.117 0.000 2.671 116 D HA 0.270 4.910 4.640 -0.001 0.000 0.273 116 D C -0.804 175.541 176.300 0.076 0.000 1.264 116 D CA -0.605 53.405 54.000 0.017 0.000 0.788 116 D CB 1.125 41.838 40.800 -0.146 0.000 1.324 116 D HN 0.473 nan 8.370 nan 0.000 0.424 117 R N 1.201 121.685 120.500 -0.027 0.000 2.267 117 R HA 0.314 4.654 4.340 -0.001 0.000 0.319 117 R C -0.766 175.496 176.300 -0.065 0.000 1.067 117 R CA -0.268 55.844 56.100 0.019 0.000 0.936 117 R CB 0.489 30.780 30.300 -0.015 0.000 1.006 117 R HN 0.246 nan 8.270 nan 0.000 0.452 118 Y N 2.038 122.330 120.300 -0.013 0.000 2.353 118 Y HA 0.203 4.752 4.550 -0.001 0.000 0.340 118 Y C 0.172 176.086 175.900 0.023 0.000 0.972 118 Y CA -0.560 57.533 58.100 -0.011 0.000 1.157 118 Y CB 1.361 39.818 38.460 -0.004 0.000 1.157 118 Y HN 0.236 nan 8.280 nan 0.000 0.495 119 V N 5.695 125.664 119.914 0.092 0.000 2.509 119 V HA 0.229 4.349 4.120 -0.001 0.000 0.284 119 V C 0.327 176.525 176.094 0.172 0.000 1.047 119 V CA -0.903 61.489 62.300 0.153 0.000 0.952 119 V CB 1.229 33.115 31.823 0.105 0.000 0.988 119 V HN 0.575 nan 8.190 nan 0.000 0.469 120 I N 6.156 126.850 120.570 0.206 0.000 2.389 120 I HA 0.119 4.288 4.170 -0.001 0.000 0.295 120 I C 1.200 177.407 176.117 0.149 0.000 1.117 120 I CA 0.294 61.697 61.300 0.171 0.000 1.317 120 I CB 0.301 38.401 38.000 0.167 0.000 1.431 120 I HN 0.715 nan 8.210 nan 0.000 0.521 121 I N 2.105 122.752 120.570 0.129 0.000 3.860 121 I HA 0.355 4.524 4.170 -0.001 0.000 0.319 121 I C 0.386 176.545 176.117 0.072 0.000 1.279 121 I CA 0.289 61.639 61.300 0.083 0.000 1.220 121 I CB 0.117 38.164 38.000 0.077 0.000 1.027 121 I HN 0.478 nan 8.210 nan 0.000 0.428 122 N N 1.043 119.831 118.700 0.146 0.000 3.043 122 N HA 0.750 5.489 4.740 -0.001 0.000 0.243 122 N C -1.928 173.758 175.510 0.293 0.000 1.347 122 N CA 0.086 53.237 53.050 0.169 0.000 0.896 122 N CB 2.531 41.081 38.487 0.104 0.000 1.501 122 N HN 0.305 nan 8.380 nan 0.000 0.504 123 A N 0.192 123.160 122.820 0.246 0.000 2.608 123 A HA 0.786 5.105 4.320 -0.001 0.000 0.292 123 A C -1.284 176.414 177.584 0.191 0.000 1.066 123 A CA -0.223 51.949 52.037 0.225 0.000 0.676 123 A CB 0.861 19.931 19.000 0.117 0.000 1.277 123 A HN 1.074 nan 8.150 nan 0.000 0.413 124 S N 0.382 116.188 115.700 0.176 0.000 2.596 124 S HA 0.724 5.193 4.470 -0.001 0.000 0.270 124 S C -0.950 173.703 174.600 0.089 0.000 1.155 124 S CA -0.779 57.499 58.200 0.131 0.000 0.827 124 S CB 0.950 64.247 63.200 0.163 0.000 1.130 124 S HN 0.815 nan 8.310 nan 0.000 0.467 125 I N 1.887 122.498 120.570 0.069 0.000 2.416 125 I HA 0.449 4.618 4.170 -0.001 0.000 0.288 125 I C 0.718 176.867 176.117 0.053 0.000 1.051 125 I CA -0.167 61.164 61.300 0.051 0.000 1.375 125 I CB 0.608 38.635 38.000 0.044 0.000 1.407 125 I HN 0.954 nan 8.210 nan 0.000 0.516 126 A N 8.174 131.018 122.820 0.041 0.000 2.276 126 A HA 0.715 5.035 4.320 -0.001 0.000 0.316 126 A C -0.702 176.901 177.584 0.031 0.000 1.229 126 A CA -0.489 51.572 52.037 0.039 0.000 0.851 126 A CB 0.967 19.983 19.000 0.027 0.000 1.165 126 A HN 0.740 nan 8.150 nan 0.000 0.513 127 L N 2.414 123.661 121.223 0.041 0.000 2.431 127 L HA 0.763 5.102 4.340 -0.001 0.000 0.266 127 L C -0.507 176.382 176.870 0.032 0.000 0.978 127 L CA -0.171 54.687 54.840 0.031 0.000 0.822 127 L CB 2.208 44.292 42.059 0.043 0.000 1.310 127 L HN 0.625 nan 8.230 nan 0.000 0.409 128 S N 3.144 118.838 115.700 -0.011 0.000 2.672 128 S HA 0.694 5.164 4.470 -0.001 0.000 0.291 128 S C -1.151 173.367 174.600 -0.137 0.000 1.145 128 S CA -0.403 57.775 58.200 -0.036 0.000 1.013 128 S CB 1.168 64.361 63.200 -0.012 0.000 1.017 128 S HN 0.819 nan 8.310 nan 0.000 0.487 129 E N 2.448 122.467 120.200 -0.301 0.000 2.460 129 E HA 0.450 4.800 4.350 -0.001 0.000 0.277 129 E C -0.719 175.595 176.600 -0.476 0.000 1.010 129 E CA -0.818 55.344 56.400 -0.395 0.000 0.838 129 E CB 0.301 29.726 29.700 -0.458 0.000 1.448 129 E HN 0.347 nan 8.360 nan 0.000 0.462 130 D N -0.569 119.645 120.400 -0.309 0.000 2.349 130 D HA -0.060 4.579 4.640 -0.001 0.000 0.215 130 D C -0.096 176.211 176.300 0.012 0.000 1.016 130 D CA 0.102 54.039 54.000 -0.104 0.000 0.870 130 D CB -0.497 40.284 40.800 -0.032 0.000 0.917 130 D HN 0.578 nan 8.370 nan 0.000 0.524 131 Y N -1.565 118.738 120.300 0.005 0.000 4.753 131 Y HA -0.234 4.315 4.550 -0.001 0.000 0.232 131 Y C -0.125 175.777 175.900 0.004 0.000 1.029 131 Y CA 0.495 58.598 58.100 0.005 0.000 1.996 131 Y CB -2.125 36.338 38.460 0.005 0.000 1.602 131 Y HN -0.003 nan 8.280 nan 0.000 0.621 132 V N 0.697 120.653 119.914 0.071 0.000 2.364 132 V HA 0.697 4.816 4.120 -0.001 0.000 0.272 132 V C 0.686 176.794 176.094 0.024 0.000 1.036 132 V CA -0.623 61.707 62.300 0.049 0.000 0.880 132 V CB 1.296 33.139 31.823 0.032 0.000 0.991 132 V HN 0.340 nan 8.190 nan 0.000 0.460 133 A N 4.681 127.519 122.820 0.030 0.000 2.440 133 A HA 0.670 4.989 4.320 -0.001 0.000 0.251 133 A C 0.549 178.139 177.584 0.010 0.000 1.089 133 A CA 0.226 52.273 52.037 0.018 0.000 0.779 133 A CB 0.252 19.265 19.000 0.023 0.000 1.022 133 A HN 1.028 nan 8.150 nan 0.000 0.492 134 T N -0.257 114.299 114.554 0.003 0.000 2.883 134 T HA 0.624 4.974 4.350 -0.001 0.000 0.301 134 T C -2.577 172.123 174.700 -0.000 0.000 1.158 134 T CA -1.541 60.559 62.100 0.001 0.000 1.007 134 T CB 1.774 70.640 68.868 -0.003 0.000 1.186 134 T HN 0.173 nan 8.240 nan 0.000 0.499 135 P HA -0.042 nan 4.420 nan 0.000 0.216 135 P C 1.090 178.389 177.300 -0.002 0.000 1.150 135 P CA 1.121 64.221 63.100 -0.000 0.000 0.837 135 P CB 0.109 31.809 31.700 0.000 0.000 0.786 136 E N -0.236 119.962 120.200 -0.004 0.000 2.077 136 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 136 E C 1.998 178.593 176.600 -0.009 0.000 0.989 136 E CA 1.187 57.584 56.400 -0.006 0.000 0.800 136 E CB -0.604 29.092 29.700 -0.007 0.000 0.746 136 E HN 0.232 nan 8.360 nan 0.000 0.452 137 K N 0.807 121.200 120.400 -0.012 0.000 2.057 137 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 137 K C 1.862 178.455 176.600 -0.012 0.000 1.050 137 K CA 1.381 57.658 56.287 -0.016 0.000 0.935 137 K CB 0.035 32.521 32.500 -0.023 0.000 0.715 137 K HN 0.095 nan 8.250 nan 0.000 0.439 138 E N 0.013 120.209 120.200 -0.006 0.000 2.085 138 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 138 E C 2.063 178.662 176.600 -0.002 0.000 0.994 138 E CA 1.445 57.844 56.400 -0.002 0.000 0.801 138 E CB 0.022 29.724 29.700 0.002 0.000 0.743 138 E HN 0.203 nan 8.360 nan 0.000 0.453 139 S N 0.454 116.152 115.700 -0.003 0.000 2.382 139 S HA -0.149 4.321 4.470 -0.001 0.000 0.228 139 S C 2.078 176.676 174.600 -0.004 0.000 1.027 139 S CA 0.912 59.110 58.200 -0.003 0.000 0.991 139 S CB -0.156 63.042 63.200 -0.003 0.000 0.823 139 S HN 0.392 nan 8.310 nan 0.000 0.469 140 A N 1.415 124.231 122.820 -0.007 0.000 1.902 140 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 140 A C 2.045 179.625 177.584 -0.007 0.000 1.181 140 A CA 1.175 53.207 52.037 -0.008 0.000 0.623 140 A CB -0.686 18.306 19.000 -0.013 0.000 0.818 140 A HN 0.487 nan 8.150 nan 0.000 0.443 141 I N -0.531 120.034 120.570 -0.007 0.000 2.179 141 I HA -0.331 3.839 4.170 -0.001 0.000 0.242 141 I C 2.831 178.947 176.117 -0.001 0.000 1.088 141 I CA 1.604 62.901 61.300 -0.005 0.000 1.357 141 I CB -0.497 37.501 38.000 -0.003 0.000 1.051 141 I HN 0.445 nan 8.210 nan 0.000 0.409 142 Q N -0.114 119.686 119.800 -0.000 0.000 2.061 142 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 142 Q C 2.421 178.422 176.000 0.001 0.000 0.984 142 Q CA 2.096 57.900 55.803 0.001 0.000 0.846 142 Q CB -0.296 28.443 28.738 0.001 0.000 0.902 142 Q HN 0.424 nan 8.270 nan 0.000 0.421 143 S N 0.125 115.825 115.700 -0.001 0.000 2.356 143 S HA -0.164 4.306 4.470 -0.001 0.000 0.223 143 S C 2.039 176.639 174.600 -0.001 0.000 1.032 143 S CA 1.107 59.306 58.200 -0.001 0.000 1.005 143 S CB -0.245 62.954 63.200 -0.002 0.000 0.867 143 S HN 0.453 nan 8.310 nan 0.000 0.449 144 A N 2.164 124.983 122.820 -0.002 0.000 1.908 144 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 144 A C 2.025 179.610 177.584 0.002 0.000 1.181 144 A CA 1.986 54.022 52.037 -0.001 0.000 0.627 144 A CB -1.046 17.953 19.000 -0.003 0.000 0.818 144 A HN 0.621 nan 8.150 nan 0.000 0.445 145 N N -0.008 118.694 118.700 0.002 0.000 2.104 145 N HA -0.155 4.584 4.740 -0.001 0.000 0.190 145 N C 1.659 177.172 175.510 0.004 0.000 1.024 145 N CA 1.713 54.765 53.050 0.004 0.000 0.853 145 N CB -0.478 38.012 38.487 0.005 0.000 1.008 145 N HN 0.696 nan 8.380 nan 0.000 0.424 146 E N 0.790 120.992 120.200 0.003 0.000 2.077 146 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 146 E C 1.850 178.452 176.600 0.003 0.000 0.989 146 E CA 1.046 57.448 56.400 0.003 0.000 0.800 146 E CB -0.005 29.696 29.700 0.002 0.000 0.746 146 E HN 0.379 nan 8.360 nan 0.000 0.452 147 K N 0.543 120.945 120.400 0.002 0.000 2.057 147 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 147 K C 2.205 178.807 176.600 0.003 0.000 1.049 147 K CA 0.949 57.237 56.287 0.002 0.000 0.931 147 K CB -0.123 32.378 32.500 0.001 0.000 0.714 147 K HN 0.105 nan 8.250 nan 0.000 0.440 148 L N 0.539 121.764 121.223 0.004 0.000 2.093 148 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 148 L C 2.561 179.435 176.870 0.006 0.000 1.085 148 L CA 0.880 55.723 54.840 0.006 0.000 0.755 148 L CB -0.593 41.471 42.059 0.007 0.000 0.904 148 L HN 0.200 nan 8.230 nan 0.000 0.435 149 A N 1.226 124.050 122.820 0.006 0.000 1.978 149 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 149 A C 2.141 179.728 177.584 0.005 0.000 1.170 149 A CA 1.950 53.990 52.037 0.005 0.000 0.636 149 A CB -0.404 18.599 19.000 0.005 0.000 0.810 149 A HN 0.582 nan 8.150 nan 0.000 0.448 150 K N -1.920 118.482 120.400 0.004 0.000 2.387 150 K HA 0.396 4.716 4.320 -0.001 0.000 0.198 150 K C 0.894 177.496 176.600 0.004 0.000 1.022 150 K CA 0.578 56.867 56.287 0.004 0.000 1.128 150 K CB -0.167 32.334 32.500 0.003 0.000 0.853 150 K HN 0.761 nan 8.250 nan 0.000 0.523 151 G N 2.197 111.000 108.800 0.005 0.000 2.143 151 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.249 151 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.249 151 G C -0.406 174.497 174.900 0.005 0.000 0.981 151 G CA 0.347 45.450 45.100 0.006 0.000 0.665 151 G HN 0.552 nan 8.290 nan 0.000 0.528 152 D N 0.614 121.016 120.400 0.004 0.000 2.558 152 D HA 0.297 4.937 4.640 -0.001 0.000 0.221 152 D C 1.531 177.833 176.300 0.003 0.000 1.143 152 D CA 0.088 54.090 54.000 0.003 0.000 1.010 152 D CB 0.046 40.847 40.800 0.002 0.000 1.068 152 D HN 0.505 nan 8.370 nan 0.000 0.511 153 Q N 3.021 122.823 119.800 0.004 0.000 2.050 153 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 153 Q C 1.732 177.734 176.000 0.003 0.000 0.980 153 Q CA 1.211 57.017 55.803 0.005 0.000 0.840 153 Q CB 0.129 28.872 28.738 0.007 0.000 0.898 153 Q HN 0.376 nan 8.270 nan 0.000 0.424 154 K N -0.576 119.825 120.400 0.002 0.000 2.032 154 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 154 K C 2.002 178.602 176.600 -0.001 0.000 1.048 154 K CA 1.546 57.833 56.287 0.001 0.000 0.927 154 K CB -0.519 31.981 32.500 0.000 0.000 0.712 154 K HN 0.366 nan 8.250 nan 0.000 0.441 155 G N 0.404 109.203 108.800 -0.000 0.000 2.418 155 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 155 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 155 G C 1.582 176.481 174.900 -0.002 0.000 1.158 155 G CA 1.007 46.106 45.100 -0.001 0.000 0.771 155 G HN 0.466 nan 8.290 nan 0.000 0.545 156 A N 0.974 123.793 122.820 -0.001 0.000 1.877 156 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 156 A C 2.332 179.915 177.584 -0.003 0.000 1.186 156 A CA 1.492 53.529 52.037 -0.001 0.000 0.620 156 A CB -0.290 18.711 19.000 0.001 0.000 0.822 156 A HN 0.268 nan 8.150 nan 0.000 0.443 157 I N 0.614 121.182 120.570 -0.002 0.000 2.252 157 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 157 I C 1.738 177.852 176.117 -0.006 0.000 1.102 157 I CA 1.385 62.682 61.300 -0.004 0.000 1.385 157 I CB -1.627 36.372 38.000 -0.002 0.000 1.064 157 I HN 0.274 nan 8.210 nan 0.000 0.414 158 D N 0.660 121.057 120.400 -0.005 0.000 2.117 158 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 158 D C 2.189 178.484 176.300 -0.008 0.000 0.987 158 D CA 1.605 55.601 54.000 -0.007 0.000 0.829 158 D CB -0.324 40.472 40.800 -0.005 0.000 0.961 158 D HN 0.245 nan 8.370 nan 0.000 0.460 159 T N 1.087 115.637 114.554 -0.007 0.000 2.746 159 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 159 T C 2.212 176.905 174.700 -0.012 0.000 1.039 159 T CA 0.592 62.687 62.100 -0.008 0.000 1.142 159 T CB -0.221 68.643 68.868 -0.006 0.000 0.866 159 T HN 0.114 nan 8.240 nan 0.000 0.444 160 L N 0.315 121.530 121.223 -0.013 0.000 2.027 160 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 160 L C 2.833 179.689 176.870 -0.023 0.000 1.074 160 L CA 1.244 56.073 54.840 -0.019 0.000 0.745 160 L CB -0.477 41.571 42.059 -0.018 0.000 0.898 160 L HN 0.146 nan 8.230 nan 0.000 0.433 161 R N 0.765 121.254 120.500 -0.019 0.000 2.096 161 R HA -0.200 4.140 4.340 -0.001 0.000 0.240 161 R C 2.297 178.585 176.300 -0.019 0.000 1.139 161 R CA 1.651 57.740 56.100 -0.019 0.000 0.952 161 R CB -0.356 29.935 30.300 -0.014 0.000 0.854 161 R HN 0.276 nan 8.270 nan 0.000 0.436 162 L N 0.018 121.231 121.223 -0.016 0.000 2.265 162 L HA -0.090 4.250 4.340 -0.001 0.000 0.215 162 L C 2.209 179.068 176.870 -0.017 0.000 1.117 162 L CA 1.045 55.876 54.840 -0.014 0.000 0.782 162 L CB -0.291 41.761 42.059 -0.011 0.000 0.914 162 L HN 0.333 nan 8.230 nan 0.000 0.441 163 A N -0.629 122.178 122.820 -0.021 0.000 2.275 163 A HA 0.395 4.714 4.320 -0.001 0.000 0.212 163 A C 1.602 179.166 177.584 -0.033 0.000 1.201 163 A CA 0.584 52.606 52.037 -0.024 0.000 0.843 163 A CB -0.189 18.797 19.000 -0.024 0.000 0.873 163 A HN 0.469 nan 8.150 nan 0.000 0.492 164 G N -0.711 108.068 108.800 -0.035 0.000 2.132 164 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.228 164 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.228 164 G C -0.079 174.783 174.900 -0.064 0.000 1.000 164 G CA 0.183 45.256 45.100 -0.044 0.000 0.693 164 G HN 0.470 nan 8.290 nan 0.000 0.515 165 I N 1.555 122.090 120.570 -0.059 0.000 2.354 165 I HA 0.537 4.707 4.170 -0.001 0.000 0.286 165 I C 0.912 176.999 176.117 -0.049 0.000 1.007 165 I CA -0.543 60.713 61.300 -0.073 0.000 1.167 165 I CB 1.639 39.597 38.000 -0.069 0.000 1.320 165 I HN 0.140 nan 8.210 nan 0.000 0.458 166 G N 5.626 114.397 108.800 -0.049 0.000 2.348 166 G HA2 0.622 4.582 3.960 -0.001 0.000 0.312 166 G HA3 0.622 4.582 3.960 -0.001 0.000 0.312 166 G C -0.825 174.063 174.900 -0.020 0.000 1.126 166 G CA -0.293 44.790 45.100 -0.029 0.000 0.865 166 G HN 0.354 nan 8.290 nan 0.000 0.474 167 V N 3.770 123.677 119.914 -0.011 0.000 2.610 167 V HA 0.528 4.647 4.120 -0.001 0.000 0.298 167 V C 0.001 176.095 176.094 0.001 0.000 1.067 167 V CA -0.602 61.697 62.300 -0.002 0.000 0.894 167 V CB 0.874 32.697 31.823 0.000 0.000 1.015 167 V HN 0.914 nan 8.190 nan 0.000 0.432 168 I N 0.202 120.774 120.570 0.004 0.000 3.466 168 I HA 0.775 4.944 4.170 -0.001 0.000 0.311 168 I C -0.700 175.420 176.117 0.006 0.000 1.155 168 I CA -0.996 60.304 61.300 0.001 0.000 0.959 168 I CB 2.583 40.579 38.000 -0.006 0.000 1.332 168 I HN 0.510 nan 8.210 nan 0.000 0.483 169 E N 1.707 121.906 120.200 -0.001 0.000 2.151 169 E HA 0.364 4.714 4.350 -0.001 0.000 0.275 169 E C -1.252 175.330 176.600 -0.030 0.000 0.936 169 E CA -0.820 55.579 56.400 -0.000 0.000 0.777 169 E CB 1.218 30.919 29.700 0.003 0.000 1.108 169 E HN 0.476 nan 8.360 nan 0.000 0.401 170 N N 3.226 121.907 118.700 -0.030 0.000 2.499 170 N HA 0.158 4.898 4.740 -0.001 0.000 0.281 170 N C -0.771 174.613 175.510 -0.210 0.000 1.098 170 N CA -0.035 52.935 53.050 -0.132 0.000 0.979 170 N CB 1.348 39.791 38.487 -0.074 0.000 1.121 170 N HN 0.455 nan 8.380 nan 0.000 0.466 171 Q N 1.304 120.872 119.800 -0.388 0.000 2.377 171 Q HA 0.435 4.775 4.340 -0.001 0.000 0.271 171 Q C -1.256 174.345 176.000 -0.666 0.000 1.077 171 Q CA -0.683 54.924 55.803 -0.326 0.000 0.820 171 Q CB 2.040 30.700 28.738 -0.130 0.000 1.347 171 Q HN 0.499 nan 8.270 nan 0.000 0.444 172 Y N 1.376 121.700 120.300 0.041 0.000 2.326 172 Y HA 0.449 4.998 4.550 -0.001 0.000 0.331 172 Y C -0.305 175.635 175.900 0.067 0.000 0.962 172 Y CA -0.561 57.566 58.100 0.044 0.000 1.167 172 Y CB 0.964 39.441 38.460 0.029 0.000 1.148 172 Y HN 0.354 nan 8.280 nan 0.000 0.463 176 L N 2.866 123.812 121.223 -0.461 0.000 1.976 176 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 176 L C 1.939 178.608 176.870 -0.335 0.000 1.071 176 L CA 2.646 57.213 54.840 -0.455 0.000 0.746 176 L CB -0.793 40.986 42.059 -0.467 0.000 0.890 176 L HN 0.635 nan 8.230 nan 0.000 0.432 177 N N -1.316 117.235 118.700 -0.248 0.000 2.188 177 N HA -0.239 4.501 4.740 -0.001 0.000 0.184 177 N C 1.929 177.350 175.510 -0.148 0.000 1.018 177 N CA 1.328 54.278 53.050 -0.166 0.000 0.858 177 N CB -0.088 38.330 38.487 -0.115 0.000 0.989 177 N HN 0.418 nan 8.380 nan 0.000 0.426 178 Q N -0.617 119.081 119.800 -0.170 0.000 2.123 178 Q HA 0.026 4.366 4.340 -0.001 0.000 0.199 178 Q C 1.633 177.556 176.000 -0.129 0.000 0.966 178 Q CA 1.665 57.389 55.803 -0.132 0.000 0.845 178 Q CB -0.372 28.287 28.738 -0.132 0.000 0.907 178 Q HN 0.361 nan 8.270 nan 0.000 0.439 179 T N -0.080 114.370 114.554 -0.173 0.000 2.821 179 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 179 T C 1.608 176.234 174.700 -0.123 0.000 1.046 179 T CA 1.142 63.154 62.100 -0.147 0.000 1.139 179 T CB -0.136 68.622 68.868 -0.183 0.000 0.871 179 T HN 0.278 nan 8.240 nan 0.000 0.454 180 R N 1.194 121.609 120.500 -0.141 0.000 2.096 180 R HA -0.084 4.255 4.340 -0.001 0.000 0.240 180 R C 2.588 178.849 176.300 -0.064 0.000 1.139 180 R CA 1.492 57.535 56.100 -0.095 0.000 0.952 180 R CB -0.177 30.064 30.300 -0.098 0.000 0.854 180 R HN 0.364 nan 8.270 nan 0.000 0.436 181 K N -0.042 120.318 120.400 -0.067 0.000 2.057 181 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 181 K C 2.189 178.764 176.600 -0.041 0.000 1.049 181 K CA 1.314 57.572 56.287 -0.048 0.000 0.931 181 K CB -0.141 32.331 32.500 -0.048 0.000 0.714 181 K HN 0.174 nan 8.250 nan 0.000 0.440 182 A N 1.078 123.869 122.820 -0.049 0.000 1.933 182 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 182 A C 2.369 179.934 177.584 -0.031 0.000 1.175 182 A CA 1.289 53.303 52.037 -0.039 0.000 0.628 182 A CB -0.558 18.417 19.000 -0.043 0.000 0.814 182 A HN 0.063 nan 8.150 nan 0.000 0.444 183 V N -0.180 119.713 119.914 -0.035 0.000 2.358 183 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 183 V C 3.060 179.145 176.094 -0.015 0.000 1.047 183 V CA 1.858 64.144 62.300 -0.023 0.000 1.035 183 V CB -1.208 30.601 31.823 -0.024 0.000 0.658 183 V HN 0.608 nan 8.190 nan 0.000 0.452 184 A N -0.722 122.087 122.820 -0.017 0.000 1.908 184 A HA -0.329 3.990 4.320 -0.001 0.000 0.218 184 A C 2.258 179.836 177.584 -0.010 0.000 1.181 184 A CA 2.240 54.271 52.037 -0.011 0.000 0.627 184 A CB -0.594 18.398 19.000 -0.013 0.000 0.818 184 A HN 0.606 nan 8.150 nan 0.000 0.445 185 Q N 0.276 120.067 119.800 -0.014 0.000 2.084 185 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 185 Q C 2.282 178.275 176.000 -0.011 0.000 0.978 185 Q CA 2.405 58.200 55.803 -0.013 0.000 0.844 185 Q CB -0.231 28.497 28.738 -0.017 0.000 0.898 185 Q HN 0.798 nan 8.270 nan 0.000 0.426 186 S N -0.309 115.385 115.700 -0.010 0.000 2.368 186 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 186 S C 1.847 176.451 174.600 0.007 0.000 1.030 186 S CA 1.338 59.535 58.200 -0.004 0.000 0.999 186 S CB -0.376 62.821 63.200 -0.005 0.000 0.844 186 S HN 0.486 nan 8.310 nan 0.000 0.459 187 Q N 0.565 120.368 119.800 0.006 0.000 2.061 187 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 187 Q C 2.370 178.376 176.000 0.010 0.000 0.984 187 Q CA 1.643 57.453 55.803 0.013 0.000 0.846 187 Q CB -0.203 28.541 28.738 0.009 0.000 0.902 187 Q HN 0.573 nan 8.270 nan 0.000 0.421 188 E N 0.600 120.801 120.200 0.001 0.000 2.106 188 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 188 E C 2.086 178.679 176.600 -0.012 0.000 0.984 188 E CA 0.827 57.224 56.400 -0.005 0.000 0.806 188 E CB -0.148 29.547 29.700 -0.008 0.000 0.750 188 E HN 0.372 nan 8.360 nan 0.000 0.458 189 L N 0.320 121.535 121.223 -0.013 0.000 2.093 189 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 189 L C 2.555 179.402 176.870 -0.038 0.000 1.085 189 L CA 0.648 55.471 54.840 -0.030 0.000 0.755 189 L CB -0.405 41.640 42.059 -0.024 0.000 0.904 189 L HN 0.091 nan 8.230 nan 0.000 0.435 190 L N -0.116 121.118 121.223 0.018 0.000 2.012 190 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 190 L C 2.685 179.582 176.870 0.045 0.000 1.073 190 L CA 1.485 56.380 54.840 0.092 0.000 0.748 190 L CB -0.551 41.589 42.059 0.136 0.000 0.891 190 L HN 0.253 nan 8.230 nan 0.000 0.431 191 K N 0.357 120.770 120.400 0.022 0.000 2.113 191 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 191 K C 1.810 178.391 176.600 -0.031 0.000 1.047 191 K CA 1.482 57.773 56.287 0.008 0.000 0.928 191 K CB -0.081 32.422 32.500 0.005 0.000 0.716 191 K HN 0.318 nan 8.250 nan 0.000 0.446 192 A N -0.190 122.591 122.820 -0.065 0.000 2.238 192 A HA 0.201 4.520 4.320 -0.001 0.000 0.208 192 A C 1.256 178.734 177.584 -0.177 0.000 1.177 192 A CA 0.762 52.743 52.037 -0.092 0.000 0.804 192 A CB -0.371 18.585 19.000 -0.074 0.000 0.823 192 A HN 0.542 nan 8.150 nan 0.000 0.482 193 G N -0.275 108.349 108.800 -0.294 0.000 2.153 193 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.252 193 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.252 193 G C 0.220 174.615 174.900 -0.841 0.000 0.994 193 G CA 0.571 45.272 45.100 -0.666 0.000 0.698 193 G HN 0.560 nan 8.290 nan 0.000 0.521 194 K N 0.575 120.685 120.400 -0.485 0.000 2.333 194 K HA 0.387 4.706 4.320 -0.001 0.000 0.241 194 K C 0.866 177.364 176.600 -0.170 0.000 1.193 194 K CA -0.666 55.463 56.287 -0.262 0.000 1.142 194 K CB 0.068 32.499 32.500 -0.115 0.000 1.731 194 K HN 0.320 nan 8.250 nan 0.000 0.344 195 Y N -0.326 119.965 120.300 -0.015 0.000 2.163 195 Y HA -0.261 4.288 4.550 -0.001 0.000 0.288 195 Y C 2.204 178.045 175.900 -0.097 0.000 1.136 195 Y CA 0.881 58.935 58.100 -0.076 0.000 1.147 195 Y CB -0.788 37.605 38.460 -0.112 0.000 0.987 195 Y HN 0.466 nan 8.280 nan 0.000 0.509 196 Y N 1.350 121.664 120.300 0.023 0.000 2.128 196 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 196 Y C 2.050 177.976 175.900 0.044 0.000 1.154 196 Y CA 2.063 60.176 58.100 0.023 0.000 1.149 196 Y CB -0.295 38.212 38.460 0.079 0.000 0.976 196 Y HN 0.159 nan 8.280 nan 0.000 0.505 197 E N 0.166 120.375 120.200 0.015 0.000 2.051 197 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 197 E C 2.405 178.954 176.600 -0.084 0.000 0.991 197 E CA 1.408 57.784 56.400 -0.041 0.000 0.799 197 E CB -0.601 29.113 29.700 0.024 0.000 0.748 197 E HN 0.540 nan 8.360 nan 0.000 0.449 198 A N 1.464 124.254 122.820 -0.049 0.000 1.908 198 A HA -0.323 3.997 4.320 -0.001 0.000 0.218 198 A C 2.058 179.603 177.584 -0.065 0.000 1.181 198 A CA 2.090 54.106 52.037 -0.034 0.000 0.627 198 A CB -1.051 17.959 19.000 0.017 0.000 0.818 198 A HN 0.388 nan 8.150 nan 0.000 0.445 199 N N 0.068 118.699 118.700 -0.115 0.000 2.094 199 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 199 N C 1.498 176.942 175.510 -0.111 0.000 1.023 199 N CA 2.092 55.076 53.050 -0.110 0.000 0.857 199 N CB -0.470 37.930 38.487 -0.145 0.000 1.013 199 N HN 0.490 nan 8.380 nan 0.000 0.426 200 L N -0.404 120.695 121.223 -0.206 0.000 2.109 200 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 200 L C 2.251 179.079 176.870 -0.070 0.000 1.086 200 L CA 0.520 55.270 54.840 -0.151 0.000 0.760 200 L CB -0.354 41.591 42.059 -0.190 0.000 0.910 200 L HN 0.138 nan 8.230 nan 0.000 0.437 201 V N 0.346 120.223 119.914 -0.061 0.000 2.343 201 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 201 V C 2.409 178.486 176.094 -0.028 0.000 1.051 201 V CA 1.647 63.925 62.300 -0.036 0.000 1.036 201 V CB -0.411 31.394 31.823 -0.030 0.000 0.654 201 V HN 0.351 nan 8.190 nan 0.000 0.451 202 L N -0.130 121.078 121.223 -0.026 0.000 2.083 202 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 202 L C 2.592 179.458 176.870 -0.006 0.000 1.083 202 L CA 1.887 56.719 54.840 -0.013 0.000 0.752 202 L CB -0.677 41.380 42.059 -0.003 0.000 0.899 202 L HN 0.329 nan 8.230 nan 0.000 0.433 203 K N 0.509 120.906 120.400 -0.005 0.000 2.032 203 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 203 K C 2.070 178.671 176.600 0.001 0.000 1.048 203 K CA 1.627 57.917 56.287 0.004 0.000 0.927 203 K CB -0.372 32.129 32.500 0.001 0.000 0.712 203 K HN 0.323 nan 8.250 nan 0.000 0.441 204 G N 0.414 109.210 108.800 -0.006 0.000 2.418 204 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 204 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 204 G C 1.597 176.494 174.900 -0.005 0.000 1.158 204 G CA 0.997 46.095 45.100 -0.003 0.000 0.771 204 G HN 0.467 nan 8.290 nan 0.000 0.545 205 A N 0.957 123.768 122.820 -0.015 0.000 1.908 205 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 205 A C 2.173 179.748 177.584 -0.014 0.000 1.181 205 A CA 2.026 54.048 52.037 -0.024 0.000 0.627 205 A CB -0.439 18.541 19.000 -0.033 0.000 0.818 205 A HN 0.482 nan 8.150 nan 0.000 0.445 206 E N -0.353 119.844 120.200 -0.005 0.000 2.077 206 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 206 E C 1.885 178.498 176.600 0.021 0.000 0.989 206 E CA 1.329 57.731 56.400 0.004 0.000 0.800 206 E CB -0.210 29.494 29.700 0.007 0.000 0.746 206 E HN 0.746 nan 8.360 nan 0.000 0.452 207 E N 0.021 120.234 120.200 0.022 0.000 2.338 207 E HA -0.090 4.259 4.350 -0.001 0.000 0.197 207 E C 1.925 178.552 176.600 0.045 0.000 1.007 207 E CA 0.582 57.002 56.400 0.033 0.000 0.849 207 E CB -0.032 29.684 29.700 0.027 0.000 0.774 207 E HN 0.276 nan 8.360 nan 0.000 0.506 208 G N 0.850 109.673 108.800 0.038 0.000 2.744 208 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.211 208 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.211 208 G C 0.650 175.606 174.900 0.094 0.000 1.143 208 G CA -0.210 44.922 45.100 0.054 0.000 0.788 208 G HN 0.040 nan 8.290 nan 0.000 0.534 209 I N 2.190 122.812 120.570 0.086 0.000 2.436 209 I HA 0.127 4.296 4.170 -0.001 0.000 0.289 209 I C 0.164 176.375 176.117 0.157 0.000 1.083 209 I CA -0.733 60.644 61.300 0.130 0.000 1.372 209 I CB 0.687 38.757 38.000 0.117 0.000 1.408 209 I HN -0.275 nan 8.210 nan 0.000 0.516 210 V N 7.496 127.520 119.914 0.182 0.000 2.498 210 V HA 0.210 4.329 4.120 -0.001 0.000 0.279 210 V C 0.399 176.520 176.094 0.046 0.000 1.048 210 V CA -0.775 61.584 62.300 0.098 0.000 0.967 210 V CB 1.712 33.556 31.823 0.034 0.000 0.988 210 V HN 0.572 nan 8.190 nan 0.000 0.473 211 V N 1.983 121.898 119.914 0.003 0.000 2.546 211 V HA 0.727 4.847 4.120 -0.001 0.000 0.284 211 V C -0.501 175.503 176.094 -0.151 0.000 1.050 211 V CA -0.026 62.205 62.300 -0.115 0.000 0.981 211 V CB 1.459 33.260 31.823 -0.037 0.000 0.990 211 V HN 0.882 nan 8.190 nan 0.000 0.474 212 D N 2.474 122.733 120.400 -0.235 0.000 2.583 212 D HA 0.695 5.335 4.640 -0.001 0.000 0.248 212 D C -0.899 175.297 176.300 -0.173 0.000 1.209 212 D CA 0.021 53.924 54.000 -0.162 0.000 0.848 212 D CB 2.687 43.409 40.800 -0.130 0.000 1.431 212 D HN 1.014 nan 8.370 nan 0.000 0.436 213 S N 0.089 115.723 115.700 -0.110 0.000 2.568 213 S HA 0.842 5.311 4.470 -0.001 0.000 0.293 213 S C -0.418 174.147 174.600 -0.059 0.000 1.089 213 S CA -0.697 57.451 58.200 -0.086 0.000 0.945 213 S CB 2.906 66.069 63.200 -0.062 0.000 1.077 213 S HN 0.524 nan 8.310 nan 0.000 0.485 217 V N 0.000 119.916 119.914 0.003 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 217 V CA 0.000 62.301 62.300 0.002 0.000 1.235 217 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556