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 2gk9_1_B DATA FIRST_RESID 45 DATA SEQUENCE DPLVGVFLWG VAHSINELSQ VPPPVMLLPD DFKASSKIKV NNHLFHRENL DATA SEQUENCE PSHFKFKEYC PQVFRNLRDR FGIDDQDYLV SLTRNPPSES EXXXXRFLIS DATA SEQUENCE YDRTLVIKEV SSEDIADMHS NLSNYHQYIV KCHGNTLLPQ FLGMYRVSVD DATA SEQUENCE NEDSYMLVMR NMFSHRLPVH RKYDLKGXXX XXXXXXXXXX XXXXTLRDMD DATA SEQUENCE FLNKNQKVYI GEEEKKIFLE KLKRDVEFLV QLKIMDYSLL LGIHDIXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XEVYFMGLID ILXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH PEQYAKRFLD FIT 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.285 176.300 -0.025 0.000 2.045 45 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 45 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 46 P HA -0.079 nan 4.420 nan 0.000 0.211 46 P C 1.705 178.979 177.300 -0.043 0.000 1.179 46 P CA 0.204 63.277 63.100 -0.045 0.000 0.910 46 P CB 0.388 32.068 31.700 -0.034 0.000 0.785 47 L N -0.741 120.471 121.223 -0.020 0.000 2.187 47 L HA -0.111 4.230 4.340 0.001 0.000 0.213 47 L C 2.380 179.273 176.870 0.038 0.000 1.100 47 L CA 1.389 56.231 54.840 0.003 0.000 0.765 47 L CB -1.256 40.803 42.059 0.001 0.000 0.904 47 L HN -0.183 nan 8.230 nan 0.000 0.437 48 V N -0.557 119.373 119.914 0.026 0.000 2.343 48 V HA -0.220 3.900 4.120 0.001 0.000 0.247 48 V C 2.489 178.665 176.094 0.137 0.000 1.051 48 V CA 1.754 64.107 62.300 0.088 0.000 1.036 48 V CB -0.868 30.984 31.823 0.048 0.000 0.654 48 V HN 0.598 nan 8.190 nan 0.000 0.451 49 G N -0.644 108.167 108.800 0.018 0.000 2.476 49 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 49 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 49 G C 1.696 176.550 174.900 -0.076 0.000 1.164 49 G CA 1.242 46.311 45.100 -0.052 0.000 0.768 49 G HN 0.393 nan 8.290 nan 0.000 0.560 50 V N 0.363 120.200 119.914 -0.128 0.000 2.469 50 V HA -0.151 3.970 4.120 0.001 0.000 0.251 50 V C 2.319 178.545 176.094 0.220 0.000 1.064 50 V CA 1.748 63.972 62.300 -0.127 0.000 1.066 50 V CB -0.550 31.223 31.823 -0.083 0.000 0.667 50 V HN 0.390 nan 8.190 nan 0.000 0.461 51 F N 0.443 120.459 119.950 0.111 0.000 2.134 51 F HA -0.162 4.366 4.527 0.001 0.000 0.299 51 F C 1.953 177.797 175.800 0.074 0.000 1.097 51 F CA 1.694 59.809 58.000 0.192 0.000 1.264 51 F CB -0.203 38.846 39.000 0.082 0.000 1.001 51 F HN 0.064 nan 8.300 nan 0.000 0.479 52 L N -1.876 119.294 121.223 -0.088 0.000 2.179 52 L HA -0.137 4.203 4.340 0.001 0.000 0.208 52 L C 2.263 178.995 176.870 -0.231 0.000 1.096 52 L CA 1.008 55.701 54.840 -0.245 0.000 0.779 52 L CB -1.027 40.961 42.059 -0.119 0.000 0.922 52 L HN 0.382 nan 8.230 nan 0.000 0.443 53 W N 1.466 122.563 121.300 -0.339 0.000 2.354 53 W HA -0.115 4.546 4.660 0.001 0.000 0.315 53 W C 2.335 178.553 176.519 -0.503 0.000 1.206 53 W CA 1.883 59.023 57.345 -0.341 0.000 1.290 53 W CB -0.479 28.786 29.460 -0.325 0.000 1.152 53 W HN 0.045 nan 8.180 nan 0.000 0.489 54 G N 0.534 108.885 108.800 -0.747 0.000 2.511 54 G HA2 -0.344 3.617 3.960 0.001 0.000 0.216 54 G HA3 -0.344 3.617 3.960 0.001 0.000 0.216 54 G C 1.459 175.654 174.900 -1.175 0.000 1.218 54 G CA 2.200 45.953 45.100 -2.245 0.000 0.788 54 G HN 0.256 nan 8.290 nan 0.000 0.560 55 V N 1.774 121.257 119.914 -0.719 0.000 2.278 55 V HA -0.254 3.867 4.120 0.001 0.000 0.251 55 V C 3.384 179.342 176.094 -0.226 0.000 1.062 55 V CA 2.495 64.631 62.300 -0.273 0.000 1.038 55 V CB -1.057 30.439 31.823 -0.545 0.000 0.646 55 V HN 0.546 nan 8.190 nan 0.000 0.447 56 A N -0.637 121.982 122.820 -0.336 0.000 1.865 56 A HA -0.353 3.967 4.320 0.001 0.000 0.217 56 A C 2.061 179.456 177.584 -0.315 0.000 1.191 56 A CA 2.596 54.461 52.037 -0.287 0.000 0.623 56 A CB -1.080 17.740 19.000 -0.301 0.000 0.826 56 A HN 0.843 nan 8.150 nan 0.000 0.444 57 H N 0.810 119.500 119.070 -0.634 0.000 2.265 57 H HA -0.204 4.353 4.556 0.001 0.000 0.293 57 H C 2.438 177.572 175.328 -0.323 0.000 1.089 57 H CA 3.412 59.073 56.048 -0.645 0.000 1.244 57 H CB -0.207 28.888 29.762 -1.112 0.000 1.355 57 H HN 0.548 nan 8.280 nan 0.000 0.485 58 S N 0.727 116.430 115.700 0.004 0.000 2.359 58 S HA -0.167 4.304 4.470 0.001 0.000 0.224 58 S C 2.227 176.827 174.600 0.000 0.000 1.035 58 S CA 1.450 59.722 58.200 0.119 0.000 1.018 58 S CB -0.556 62.855 63.200 0.352 0.000 0.876 58 S HN 0.455 nan 8.310 nan 0.000 0.448 59 I N 3.636 124.211 120.570 0.007 0.000 2.381 59 I HA -0.214 3.957 4.170 0.001 0.000 0.255 59 I C 1.979 178.063 176.117 -0.054 0.000 1.140 59 I CA 1.422 62.729 61.300 0.013 0.000 1.404 59 I CB -1.957 36.052 38.000 0.016 0.000 1.075 59 I HN 0.516 nan 8.210 nan 0.000 0.433 60 N N 0.169 118.786 118.700 -0.140 0.000 2.220 60 N HA -0.136 4.605 4.740 0.001 0.000 0.182 60 N C 1.774 177.185 175.510 -0.165 0.000 1.023 60 N CA 0.398 53.351 53.050 -0.161 0.000 0.856 60 N CB -0.062 38.290 38.487 -0.225 0.000 0.997 60 N HN 0.160 nan 8.380 nan 0.000 0.429 61 E N 1.191 121.249 120.200 -0.237 0.000 2.038 61 E HA -0.111 4.240 4.350 0.001 0.000 0.195 61 E C 1.719 178.271 176.600 -0.080 0.000 1.000 61 E CA 0.824 57.114 56.400 -0.182 0.000 0.803 61 E CB -0.256 29.318 29.700 -0.210 0.000 0.750 61 E HN 0.145 nan 8.360 nan 0.000 0.448 62 L N 0.559 121.756 121.223 -0.044 0.000 2.187 62 L HA -0.208 4.133 4.340 0.001 0.000 0.213 62 L C 2.326 179.182 176.870 -0.024 0.000 1.100 62 L CA 1.868 56.698 54.840 -0.016 0.000 0.765 62 L CB -0.791 41.276 42.059 0.014 0.000 0.904 62 L HN 0.221 nan 8.230 nan 0.000 0.437 63 S N -1.461 114.217 115.700 -0.037 0.000 2.400 63 S HA -0.228 4.243 4.470 0.001 0.000 0.232 63 S C 1.833 176.413 174.600 -0.034 0.000 1.025 63 S CA 1.005 59.185 58.200 -0.034 0.000 0.993 63 S CB -0.282 62.892 63.200 -0.044 0.000 0.808 63 S HN 0.488 nan 8.310 nan 0.000 0.478 64 Q N 0.947 120.721 119.800 -0.042 0.000 2.311 64 Q HA 0.211 4.551 4.340 0.001 0.000 0.203 64 Q C 0.549 176.533 176.000 -0.027 0.000 0.954 64 Q CA 0.436 56.218 55.803 -0.036 0.000 0.885 64 Q CB -0.452 28.260 28.738 -0.043 0.000 0.963 64 Q HN 0.618 nan 8.270 nan 0.000 0.471 65 V N 3.575 123.473 119.914 -0.026 0.000 2.339 65 V HA 0.199 4.320 4.120 0.001 0.000 0.261 65 V C -2.207 173.874 176.094 -0.022 0.000 1.058 65 V CA -1.974 60.313 62.300 -0.022 0.000 0.897 65 V CB 0.187 31.997 31.823 -0.021 0.000 1.052 65 V HN 0.009 nan 8.190 nan 0.000 0.480 66 P HA 0.081 nan 4.420 nan 0.000 0.256 66 P C -2.236 175.050 177.300 -0.023 0.000 1.173 66 P CA -0.679 62.409 63.100 -0.020 0.000 0.768 66 P CB -0.310 31.380 31.700 -0.017 0.000 0.758 67 P HA 0.039 nan 4.420 nan 0.000 0.261 67 P C -2.172 175.110 177.300 -0.030 0.000 1.183 67 P CA -0.820 62.263 63.100 -0.029 0.000 0.761 67 P CB -0.729 30.956 31.700 -0.025 0.000 0.785 68 P HA -0.002 nan 4.420 nan 0.000 0.276 68 P C 1.209 178.492 177.300 -0.028 0.000 1.264 68 P CA -0.152 62.926 63.100 -0.035 0.000 0.769 68 P CB 0.648 32.318 31.700 -0.049 0.000 0.840 69 V N 1.237 121.139 119.914 -0.021 0.000 2.594 69 V HA -0.109 4.012 4.120 0.001 0.000 0.253 69 V C 1.099 177.187 176.094 -0.011 0.000 1.069 69 V CA 1.421 63.711 62.300 -0.016 0.000 1.082 69 V CB -1.352 30.463 31.823 -0.014 0.000 0.680 69 V HN 0.568 nan 8.190 nan 0.000 0.469 70 M N 0.247 119.841 119.600 -0.009 0.000 2.395 70 M HA 0.574 5.055 4.480 0.001 0.000 0.307 70 M C -1.382 174.918 176.300 0.000 0.000 1.091 70 M CA -0.542 54.759 55.300 0.002 0.000 0.919 70 M CB 2.244 34.846 32.600 0.004 0.000 1.662 70 M HN -0.014 nan 8.290 nan 0.000 0.440 71 L N 5.753 126.991 121.223 0.026 0.000 2.264 71 L HA 0.446 4.787 4.340 0.001 0.000 0.287 71 L C -1.305 175.605 176.870 0.068 0.000 1.039 71 L CA -0.771 54.077 54.840 0.014 0.000 0.829 71 L CB 1.071 43.156 42.059 0.043 0.000 1.211 71 L HN 0.794 nan 8.230 nan 0.000 0.427 72 L N 6.751 127.992 121.223 0.031 0.000 2.439 72 L HA 0.305 4.646 4.340 0.001 0.000 0.261 72 L C -1.300 175.652 176.870 0.138 0.000 1.153 72 L CA -1.044 53.840 54.840 0.072 0.000 0.808 72 L CB 0.090 42.169 42.059 0.034 0.000 1.126 72 L HN 0.346 nan 8.230 nan 0.000 0.460 73 P HA -0.166 nan 4.420 nan 0.000 0.216 73 P C 0.790 178.240 177.300 0.249 0.000 1.153 73 P CA 1.193 64.482 63.100 0.315 0.000 0.858 73 P CB 0.151 31.939 31.700 0.147 0.000 0.789 74 D N -0.475 119.987 120.400 0.103 0.000 2.228 74 D HA -0.179 4.462 4.640 0.001 0.000 0.203 74 D C 1.297 177.596 176.300 -0.002 0.000 0.988 74 D CA 1.070 55.099 54.000 0.049 0.000 0.864 74 D CB -0.407 40.405 40.800 0.020 0.000 0.928 74 D HN 0.258 nan 8.370 nan 0.000 0.469 75 D N 0.157 120.509 120.400 -0.079 0.000 2.144 75 D HA -0.137 4.504 4.640 0.001 0.000 0.199 75 D C 1.727 177.856 176.300 -0.284 0.000 0.984 75 D CA 0.539 54.401 54.000 -0.232 0.000 0.834 75 D CB -0.482 40.080 40.800 -0.397 0.000 0.955 75 D HN 0.323 nan 8.370 nan 0.000 0.465 76 F N 1.025 120.911 119.950 -0.108 0.000 2.722 76 F HA -0.026 4.502 4.527 0.001 0.000 0.298 76 F C 1.598 177.328 175.800 -0.117 0.000 1.175 76 F CA 0.632 58.555 58.000 -0.128 0.000 1.462 76 F CB 0.023 38.972 39.000 -0.085 0.000 1.111 76 F HN -0.030 nan 8.300 nan 0.000 0.592 77 K N -0.818 119.607 120.400 0.041 0.000 2.536 77 K HA 0.547 4.868 4.320 0.001 0.000 0.203 77 K C 0.281 176.874 176.600 -0.011 0.000 1.063 77 K CA -0.098 56.200 56.287 0.020 0.000 1.063 77 K CB 0.435 32.963 32.500 0.047 0.000 0.843 77 K HN 0.016 nan 8.250 nan 0.000 0.521 78 A N 1.726 124.516 122.820 -0.049 0.000 2.271 78 A HA 0.671 4.992 4.320 0.001 0.000 0.288 78 A C 0.192 177.756 177.584 -0.033 0.000 1.094 78 A CA -0.054 51.953 52.037 -0.048 0.000 0.828 78 A CB 0.738 19.688 19.000 -0.084 0.000 1.091 78 A HN 0.410 nan 8.150 nan 0.000 0.493 79 S N -0.981 114.699 115.700 -0.033 0.000 2.643 79 S HA 0.672 5.143 4.470 0.001 0.000 0.266 79 S C -0.908 173.661 174.600 -0.052 0.000 1.130 79 S CA 0.164 58.328 58.200 -0.059 0.000 0.817 79 S CB 0.817 63.985 63.200 -0.053 0.000 1.107 79 S HN 2.256 nan 8.310 nan 0.000 0.471 80 S N 0.299 115.950 115.700 -0.082 0.000 2.590 80 S HA 0.550 5.021 4.470 0.001 0.000 0.286 80 S C -2.021 172.566 174.600 -0.022 0.000 1.147 80 S CA -0.725 57.465 58.200 -0.017 0.000 0.963 80 S CB 0.601 63.825 63.200 0.040 0.000 1.124 80 S HN 0.858 nan 8.310 nan 0.000 0.458 81 K N 3.878 124.281 120.400 0.004 0.000 2.318 81 K HA 0.728 5.049 4.320 0.001 0.000 0.249 81 K C -0.951 175.682 176.600 0.054 0.000 0.942 81 K CA -1.004 55.291 56.287 0.013 0.000 0.808 81 K CB 1.473 33.962 32.500 -0.017 0.000 1.189 81 K HN 0.462 nan 8.250 nan 0.000 0.428 82 I N 1.918 122.538 120.570 0.083 0.000 2.468 82 I HA 0.312 4.483 4.170 0.001 0.000 0.285 82 I C -0.643 175.455 176.117 -0.032 0.000 1.039 82 I CA -0.599 60.737 61.300 0.061 0.000 1.074 82 I CB 1.357 39.412 38.000 0.092 0.000 1.228 82 I HN 0.614 nan 8.210 nan 0.000 0.436 83 K N 5.617 125.964 120.400 -0.088 0.000 2.206 83 K HA 0.757 5.078 4.320 0.001 0.000 0.264 83 K C -1.511 174.922 176.600 -0.279 0.000 0.967 83 K CA -0.432 55.742 56.287 -0.188 0.000 0.844 83 K CB 2.027 34.465 32.500 -0.104 0.000 1.099 83 K HN 0.438 nan 8.250 nan 0.000 0.441 84 V N 4.311 123.918 119.914 -0.511 0.000 2.525 84 V HA 0.324 4.445 4.120 0.001 0.000 0.299 84 V C -1.020 174.792 176.094 -0.471 0.000 1.034 84 V CA -1.117 60.870 62.300 -0.520 0.000 0.863 84 V CB 1.793 33.114 31.823 -0.836 0.000 0.999 84 V HN 0.762 nan 8.190 nan 0.000 0.423 85 N N 3.430 121.932 118.700 -0.329 0.000 2.524 85 N HA 0.388 5.129 4.740 0.001 0.000 0.261 85 N C -0.880 174.478 175.510 -0.253 0.000 0.998 85 N CA -0.506 52.269 53.050 -0.458 0.000 0.915 85 N CB 1.711 39.996 38.487 -0.336 0.000 1.187 85 N HN 0.562 nan 8.380 nan 0.000 0.507 86 N N 0.583 119.149 118.700 -0.224 0.000 2.472 86 N HA 0.062 4.803 4.740 0.001 0.000 0.277 86 N C -0.550 175.011 175.510 0.085 0.000 1.081 86 N CA 0.111 53.178 53.050 0.028 0.000 0.973 86 N CB 0.787 39.341 38.487 0.112 0.000 1.105 86 N HN 0.401 nan 8.380 nan 0.000 0.470 87 H N 4.504 123.609 119.070 0.058 0.000 2.691 87 H HA 0.250 4.807 4.556 0.002 0.000 0.281 87 H C -0.057 175.323 175.328 0.087 0.000 1.121 87 H CA -0.236 55.851 56.048 0.065 0.000 1.254 87 H CB -0.105 29.675 29.762 0.031 0.000 1.390 87 H HN 0.630 nan 8.280 nan 0.000 0.491 88 L N 4.317 125.503 121.223 -0.061 0.000 4.021 88 L HA -0.289 4.051 4.340 0.001 0.000 0.400 88 L C -0.423 176.529 176.870 0.136 0.000 1.180 88 L CA 0.107 54.923 54.840 -0.040 0.000 0.904 88 L CB -1.684 40.319 42.059 -0.094 0.000 2.111 88 L HN 0.413 nan 8.230 nan 0.000 0.722 89 F N -0.122 119.829 119.950 0.003 0.000 2.223 89 F HA 0.385 4.912 4.527 0.001 0.000 0.229 89 F C 1.580 177.401 175.800 0.035 0.000 1.066 89 F CA 1.077 59.094 58.000 0.029 0.000 1.199 89 F CB 0.025 39.061 39.000 0.059 0.000 1.539 89 F HN 0.104 nan 8.300 nan 0.000 0.554 90 H N 0.288 119.326 119.070 -0.054 0.000 2.530 90 H HA 0.456 5.012 4.556 0.001 0.000 0.342 90 H C 0.369 175.643 175.328 -0.090 0.000 1.312 90 H CA 0.155 56.068 56.048 -0.224 0.000 1.376 90 H CB 2.030 31.527 29.762 -0.441 0.000 1.692 90 H HN 0.207 nan 8.280 nan 0.000 0.622 91 R N -0.651 120.165 120.500 0.528 0.000 2.769 91 R HA 0.011 4.352 4.340 0.001 0.000 0.191 91 R C 1.867 178.279 176.300 0.185 0.000 0.881 91 R CA 0.617 56.864 56.100 0.244 0.000 1.133 91 R CB 0.180 30.542 30.300 0.102 0.000 1.607 91 R HN 0.710 nan 8.270 nan 0.000 0.613 92 E N 0.295 120.729 120.200 0.390 0.000 2.152 92 E HA -0.143 4.207 4.350 0.001 0.000 0.192 92 E C 0.913 177.508 176.600 -0.009 0.000 0.983 92 E CA 1.817 58.332 56.400 0.191 0.000 0.818 92 E CB 0.106 30.003 29.700 0.328 0.000 0.758 92 E HN 0.341 nan 8.360 nan 0.000 0.467 93 N N -0.915 117.671 118.700 -0.189 0.000 1.952 93 N HA 0.070 4.810 4.740 0.001 0.000 0.228 93 N C -1.012 174.300 175.510 -0.330 0.000 1.398 93 N CA -0.298 52.623 53.050 -0.215 0.000 0.817 93 N CB 0.721 39.103 38.487 -0.175 0.000 1.101 93 N HN 0.027 nan 8.380 nan 0.000 0.498 94 L N 2.089 123.032 121.223 -0.466 0.000 2.406 94 L HA 0.654 4.995 4.340 0.001 0.000 0.272 94 L C -2.351 174.302 176.870 -0.361 0.000 0.980 94 L CA -1.431 53.076 54.840 -0.555 0.000 0.831 94 L CB 1.664 43.266 42.059 -0.760 0.000 1.253 94 L HN 0.021 nan 8.230 nan 0.000 0.406 95 P HA 0.061 nan 4.420 nan 0.000 0.270 95 P C 0.798 178.142 177.300 0.073 0.000 1.227 95 P CA -0.036 63.041 63.100 -0.039 0.000 0.788 95 P CB 0.616 32.334 31.700 0.030 0.000 0.926 96 S N -0.795 114.988 115.700 0.138 0.000 2.453 96 S HA -0.097 4.374 4.470 0.001 0.000 0.231 96 S C 0.193 174.771 174.600 -0.037 0.000 1.005 96 S CA 0.921 59.197 58.200 0.127 0.000 0.949 96 S CB -0.758 62.596 63.200 0.257 0.000 0.774 96 S HN 0.526 nan 8.310 nan 0.000 0.510 97 H N 0.748 119.865 119.070 0.079 0.000 3.092 97 H HA 0.602 5.158 4.556 0.001 0.000 0.308 97 H C -0.691 174.687 175.328 0.083 0.000 1.047 97 H CA -1.203 54.856 56.048 0.018 0.000 1.466 97 H CB 0.560 30.323 29.762 0.001 0.000 1.597 97 H HN 0.406 nan 8.280 nan 0.000 0.512 98 F N -0.397 119.512 119.950 -0.068 0.000 2.824 98 F HA 0.833 5.361 4.527 0.002 0.000 0.330 98 F C -1.292 174.462 175.800 -0.078 0.000 1.175 98 F CA -1.117 56.834 58.000 -0.082 0.000 0.974 98 F CB 1.667 40.573 39.000 -0.157 0.000 1.430 98 F HN 0.098 nan 8.300 nan 0.000 0.507 99 K N -0.144 120.316 120.400 0.100 0.000 2.499 99 K HA 0.681 5.002 4.320 0.001 0.000 0.277 99 K C -2.320 174.494 176.600 0.357 0.000 1.025 99 K CA -0.813 55.495 56.287 0.036 0.000 0.900 99 K CB 3.028 35.541 32.500 0.021 0.000 1.494 99 K HN 0.644 nan 8.250 nan 0.000 0.442 100 F N 0.977 120.982 119.950 0.092 0.000 2.650 100 F HA 0.380 4.908 4.527 0.001 0.000 0.310 100 F C -1.711 174.131 175.800 0.069 0.000 1.112 100 F CA -0.553 57.547 58.000 0.167 0.000 0.986 100 F CB 1.841 41.028 39.000 0.312 0.000 1.285 100 F HN 0.296 nan 8.300 nan 0.000 0.440 101 K N 4.383 124.477 120.400 -0.510 0.000 2.716 101 K HA 0.189 4.510 4.320 0.001 0.000 0.249 101 K C -1.464 174.818 176.600 -0.530 0.000 1.004 101 K CA -0.422 55.624 56.287 -0.402 0.000 0.968 101 K CB 1.309 33.571 32.500 -0.397 0.000 1.214 101 K HN 0.747 nan 8.250 nan 0.000 0.476 102 E N 4.152 124.188 120.200 -0.273 0.000 2.152 102 E HA 0.077 4.428 4.350 0.001 0.000 0.285 102 E C -1.123 175.322 176.600 -0.257 0.000 1.043 102 E CA -0.473 55.798 56.400 -0.214 0.000 0.839 102 E CB 0.486 30.216 29.700 0.050 0.000 1.069 102 E HN 0.442 nan 8.360 nan 0.000 0.399 103 Y N 2.464 122.659 120.300 -0.175 0.000 2.436 103 Y HA 0.061 4.612 4.550 0.001 0.000 0.336 103 Y C 0.733 176.695 175.900 0.104 0.000 1.049 103 Y CA -0.303 57.782 58.100 -0.026 0.000 1.294 103 Y CB 0.413 38.900 38.460 0.045 0.000 1.179 103 Y HN 0.589 nan 8.280 nan 0.000 0.520 104 C N 4.515 123.907 119.300 0.153 0.000 3.690 104 C HA -0.166 4.295 4.460 0.001 0.000 0.295 104 C C -1.110 173.935 174.990 0.092 0.000 1.283 104 C CA -1.112 57.921 59.018 0.026 0.000 2.212 104 C CB -1.974 25.686 27.740 -0.134 0.000 1.407 104 C HN 0.731 nan 8.230 nan 0.000 0.595 105 P HA -0.192 nan 4.420 nan 0.000 0.216 105 P C 1.946 179.246 177.300 -0.000 0.000 1.154 105 P CA 1.698 64.828 63.100 0.050 0.000 0.865 105 P CB 0.067 31.780 31.700 0.021 0.000 0.789 106 Q N -0.581 119.158 119.800 -0.101 0.000 1.993 106 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 106 Q C 2.300 178.139 176.000 -0.268 0.000 0.984 106 Q CA 1.267 56.968 55.803 -0.170 0.000 0.837 106 Q CB -1.493 27.117 28.738 -0.214 0.000 0.902 106 Q HN 0.121 nan 8.270 nan 0.000 0.423 107 V N 0.666 120.291 119.914 -0.482 0.000 2.324 107 V HA -0.258 3.863 4.120 0.001 0.000 0.250 107 V C 2.151 177.931 176.094 -0.524 0.000 1.060 107 V CA 1.846 63.699 62.300 -0.746 0.000 1.042 107 V CB -0.665 30.480 31.823 -1.130 0.000 0.650 107 V HN 0.229 nan 8.190 nan 0.000 0.450 108 F N -0.474 119.352 119.950 -0.206 0.000 2.259 108 F HA -0.052 4.476 4.527 0.002 0.000 0.298 108 F C 2.566 178.287 175.800 -0.131 0.000 1.088 108 F CA 1.391 59.315 58.000 -0.126 0.000 1.358 108 F CB -0.337 38.597 39.000 -0.109 0.000 1.040 108 F HN -0.042 nan 8.300 nan 0.000 0.505 109 R N 0.981 121.501 120.500 0.033 0.000 2.083 109 R HA -0.251 4.089 4.340 0.001 0.000 0.237 109 R C 1.950 178.224 176.300 -0.044 0.000 1.137 109 R CA 2.203 58.296 56.100 -0.011 0.000 0.951 109 R CB -0.627 29.660 30.300 -0.022 0.000 0.851 109 R HN 0.343 nan 8.270 nan 0.000 0.434 110 N N 0.063 118.716 118.700 -0.078 0.000 2.062 110 N HA -0.143 4.598 4.740 0.001 0.000 0.191 110 N C 2.040 177.481 175.510 -0.116 0.000 1.042 110 N CA 1.292 54.295 53.050 -0.079 0.000 0.845 110 N CB -0.189 38.264 38.487 -0.057 0.000 1.024 110 N HN 0.160 nan 8.380 nan 0.000 0.424 111 L N 0.641 121.786 121.223 -0.130 0.000 2.011 111 L HA -0.313 4.028 4.340 0.001 0.000 0.225 111 L C 2.730 179.388 176.870 -0.355 0.000 1.084 111 L CA 1.648 56.350 54.840 -0.229 0.000 0.791 111 L CB -0.444 41.607 42.059 -0.014 0.000 0.898 111 L HN 0.319 nan 8.230 nan 0.000 0.440 112 R N -0.667 119.776 120.500 -0.095 0.000 2.094 112 R HA -0.231 4.110 4.340 0.001 0.000 0.239 112 R C 2.029 178.304 176.300 -0.042 0.000 1.137 112 R CA 1.808 57.895 56.100 -0.023 0.000 0.943 112 R CB -0.877 29.395 30.300 -0.047 0.000 0.850 112 R HN 0.455 nan 8.270 nan 0.000 0.433 113 D N 0.585 120.947 120.400 -0.063 0.000 2.203 113 D HA -0.193 4.448 4.640 0.001 0.000 0.199 113 D C 1.728 177.994 176.300 -0.056 0.000 0.997 113 D CA 1.417 55.392 54.000 -0.042 0.000 0.863 113 D CB 0.086 40.858 40.800 -0.047 0.000 0.928 113 D HN 0.053 nan 8.370 nan 0.000 0.458 114 R N -1.412 118.993 120.500 -0.157 0.000 2.200 114 R HA 0.056 4.397 4.340 0.001 0.000 0.208 114 R C 1.730 178.021 176.300 -0.015 0.000 1.033 114 R CA 0.306 56.312 56.100 -0.158 0.000 1.000 114 R CB -0.093 30.031 30.300 -0.293 0.000 0.906 114 R HN 0.138 nan 8.270 nan 0.000 0.462 115 F N -0.812 119.156 119.950 0.030 0.000 2.743 115 F HA 0.333 4.861 4.527 0.001 0.000 0.297 115 F C 1.299 177.120 175.800 0.034 0.000 1.131 115 F CA 0.451 58.473 58.000 0.037 0.000 1.426 115 F CB 0.166 39.201 39.000 0.058 0.000 1.116 115 F HN 0.142 nan 8.300 nan 0.000 0.583 116 G N 1.313 110.228 108.800 0.192 0.000 2.288 116 G HA2 -0.202 3.759 3.960 0.001 0.000 0.205 116 G HA3 -0.202 3.759 3.960 0.001 0.000 0.205 116 G C -0.313 174.658 174.900 0.117 0.000 1.071 116 G CA -0.326 44.848 45.100 0.123 0.000 0.788 116 G HN 0.247 nan 8.290 nan 0.000 0.491 117 I N 0.625 121.267 120.570 0.120 0.000 2.512 117 I HA 0.337 4.508 4.170 0.001 0.000 0.287 117 I C -0.862 175.309 176.117 0.090 0.000 1.069 117 I CA -0.882 60.490 61.300 0.121 0.000 1.056 117 I CB 1.981 40.081 38.000 0.166 0.000 1.229 117 I HN 0.128 nan 8.210 nan 0.000 0.429 118 D N 4.755 125.209 120.400 0.089 0.000 2.177 118 D HA 0.133 4.774 4.640 0.001 0.000 0.247 118 D C 0.364 176.733 176.300 0.114 0.000 1.063 118 D CA -0.239 53.806 54.000 0.075 0.000 0.867 118 D CB 2.033 42.864 40.800 0.053 0.000 1.168 118 D HN 0.471 nan 8.370 nan 0.000 0.445 119 D N 1.753 122.214 120.400 0.101 0.000 2.127 119 D HA -0.220 4.421 4.640 0.001 0.000 0.190 119 D C 1.673 178.069 176.300 0.160 0.000 1.000 119 D CA 1.327 55.417 54.000 0.151 0.000 0.839 119 D CB 0.117 40.973 40.800 0.093 0.000 0.955 119 D HN 0.428 nan 8.370 nan 0.000 0.446 120 Q N 0.182 120.034 119.800 0.086 0.000 2.197 120 Q HA -0.153 4.188 4.340 0.001 0.000 0.207 120 Q C 1.510 177.545 176.000 0.059 0.000 0.984 120 Q CA 1.138 56.973 55.803 0.054 0.000 0.869 120 Q CB -0.240 28.514 28.738 0.027 0.000 0.906 120 Q HN 0.366 nan 8.270 nan 0.000 0.426 121 D N -1.136 119.313 120.400 0.082 0.000 2.120 121 D HA -0.117 4.523 4.640 0.001 0.000 0.202 121 D C 1.682 178.044 176.300 0.103 0.000 0.972 121 D CA 0.557 54.603 54.000 0.076 0.000 0.837 121 D CB -0.325 40.518 40.800 0.071 0.000 0.989 121 D HN 0.241 nan 8.370 nan 0.000 0.469 122 Y N 1.435 121.755 120.300 0.034 0.000 2.139 122 Y HA -0.253 4.298 4.550 0.002 0.000 0.282 122 Y C 2.113 178.034 175.900 0.034 0.000 1.179 122 Y CA 1.306 59.433 58.100 0.046 0.000 1.161 122 Y CB -0.496 38.008 38.460 0.073 0.000 0.970 122 Y HN -0.020 nan 8.280 nan 0.000 0.511 123 L N -0.396 120.834 121.223 0.012 0.000 1.943 123 L HA -0.173 4.168 4.340 0.001 0.000 0.215 123 L C 2.643 179.444 176.870 -0.116 0.000 1.074 123 L CA 2.138 56.924 54.840 -0.091 0.000 0.759 123 L CB -1.337 40.711 42.059 -0.020 0.000 0.888 123 L HN 0.218 nan 8.230 nan 0.000 0.433 124 V N -1.306 118.584 119.914 -0.039 0.000 2.546 124 V HA -0.301 3.819 4.120 0.001 0.000 0.254 124 V C 2.535 178.694 176.094 0.107 0.000 1.076 124 V CA 2.311 64.612 62.300 0.002 0.000 1.087 124 V CB -0.423 31.421 31.823 0.034 0.000 0.674 124 V HN 0.693 nan 8.190 nan 0.000 0.470 125 S N -0.225 115.504 115.700 0.047 0.000 2.419 125 S HA 0.004 4.474 4.470 0.001 0.000 0.233 125 S C 1.316 176.006 174.600 0.150 0.000 1.016 125 S CA 1.540 59.782 58.200 0.071 0.000 0.974 125 S CB -0.325 62.822 63.200 -0.087 0.000 0.786 125 S HN 0.890 nan 8.310 nan 0.000 0.492 126 L N -1.362 119.850 121.223 -0.020 0.000 3.524 126 L HA 0.489 4.830 4.340 0.001 0.000 0.337 126 L C 0.219 177.018 176.870 -0.119 0.000 1.330 126 L CA 0.146 54.976 54.840 -0.018 0.000 0.966 126 L CB 0.205 42.196 42.059 -0.113 0.000 1.395 126 L HN 0.175 nan 8.230 nan 0.000 0.616 127 T N -5.381 109.090 114.554 -0.139 0.000 3.130 127 T HA 0.198 4.549 4.350 0.001 0.000 0.288 127 T C 1.395 175.986 174.700 -0.181 0.000 0.936 127 T CA -0.261 61.737 62.100 -0.170 0.000 0.897 127 T CB 0.158 68.910 68.868 -0.193 0.000 1.178 127 T HN 0.280 nan 8.240 nan 0.000 0.543 128 R N 1.175 121.538 120.500 -0.229 0.000 2.308 128 R HA 0.362 4.703 4.340 0.001 0.000 0.202 128 R C -0.756 175.251 176.300 -0.488 0.000 0.898 128 R CA 0.310 56.237 56.100 -0.289 0.000 1.046 128 R CB 0.216 30.388 30.300 -0.213 0.000 1.026 128 R HN 0.339 nan 8.270 nan 0.000 0.512 129 N N 0.144 118.438 118.700 -0.677 0.000 2.600 129 N HA 0.238 4.979 4.740 0.001 0.000 0.272 129 N C -2.941 172.368 175.510 -0.335 0.000 1.095 129 N CA -1.090 51.564 53.050 -0.659 0.000 0.993 129 N CB 2.278 40.068 38.487 -1.162 0.000 1.603 129 N HN -0.139 nan 8.380 nan 0.000 0.526 130 P HA 0.045 nan 4.420 nan 0.000 0.269 130 P C -2.525 174.805 177.300 0.051 0.000 1.205 130 P CA -0.485 62.596 63.100 -0.031 0.000 0.780 130 P CB -0.016 31.670 31.700 -0.023 0.000 0.858 131 P HA 0.079 nan 4.420 nan 0.000 0.274 131 P C -0.811 176.529 177.300 0.066 0.000 1.231 131 P CA -0.069 63.086 63.100 0.093 0.000 0.790 131 P CB 0.558 32.309 31.700 0.085 0.000 0.951 132 S N 0.385 116.120 115.700 0.059 0.000 2.554 132 S HA 0.224 4.695 4.470 0.001 0.000 0.278 132 S C 0.063 174.683 174.600 0.033 0.000 1.242 132 S CA -0.856 57.369 58.200 0.042 0.000 1.051 132 S CB 1.110 64.333 63.200 0.038 0.000 0.986 132 S HN 0.524 nan 8.310 nan 0.000 0.502 133 E N 1.169 121.390 120.200 0.035 0.000 2.338 133 E HA 0.312 4.663 4.350 0.001 0.000 0.272 133 E C -0.805 175.827 176.600 0.053 0.000 1.029 133 E CA 0.026 56.452 56.400 0.043 0.000 0.872 133 E CB 0.897 30.620 29.700 0.037 0.000 1.015 133 E HN 0.534 nan 8.360 nan 0.000 0.417 134 S N 2.577 118.328 115.700 0.084 0.000 2.564 134 S HA 0.369 4.840 4.470 0.001 0.000 0.274 134 S C -1.075 173.625 174.600 0.166 0.000 1.124 134 S CA -0.687 57.580 58.200 0.111 0.000 0.869 134 S CB 1.719 64.974 63.200 0.091 0.000 1.105 134 S HN 0.660 nan 8.310 nan 0.000 0.472 141 F N 1.094 121.031 119.950 -0.022 0.000 2.692 141 F HA 0.678 5.206 4.527 0.001 0.000 0.320 141 F C -0.691 175.096 175.800 -0.022 0.000 1.123 141 F CA -1.440 56.547 58.000 -0.023 0.000 0.961 141 F CB 1.764 40.749 39.000 -0.024 0.000 1.383 141 F HN 0.125 nan 8.300 nan 0.000 0.483 142 L N 2.978 124.271 121.223 0.116 0.000 2.722 142 L HA 0.254 4.595 4.340 0.001 0.000 0.244 142 L C -1.200 175.632 176.870 -0.063 0.000 1.023 142 L CA -0.101 54.755 54.840 0.027 0.000 0.988 142 L CB 1.269 43.347 42.059 0.031 0.000 1.245 142 L HN 0.408 nan 8.230 nan 0.000 0.508 143 I N 2.043 122.559 120.570 -0.090 0.000 2.598 143 I HA -0.020 4.150 4.170 0.001 0.000 0.284 143 I C 1.224 177.314 176.117 -0.045 0.000 1.140 143 I CA 0.602 61.833 61.300 -0.116 0.000 1.420 143 I CB 1.297 39.232 38.000 -0.108 0.000 1.387 143 I HN 0.665 nan 8.210 nan 0.000 0.553 144 S N 6.361 122.032 115.700 -0.049 0.000 2.549 144 S HA -0.187 4.284 4.470 0.001 0.000 0.278 144 S C 1.194 175.794 174.600 0.001 0.000 1.344 144 S CA 0.169 58.364 58.200 -0.008 0.000 1.025 144 S CB 0.254 63.416 63.200 -0.064 0.000 0.851 144 S HN 0.662 nan 8.310 nan 0.000 0.530 145 Y N 0.490 120.769 120.300 -0.036 0.000 2.315 145 Y HA -0.018 4.532 4.550 0.001 0.000 0.288 145 Y C 1.396 177.281 175.900 -0.025 0.000 1.154 145 Y CA 1.675 59.758 58.100 -0.028 0.000 1.229 145 Y CB -0.781 37.661 38.460 -0.030 0.000 0.980 145 Y HN 0.648 nan 8.280 nan 0.000 0.540 146 D N 0.409 120.306 120.400 -0.839 0.000 2.349 146 D HA 0.044 4.685 4.640 0.001 0.000 0.224 146 D C 0.545 176.669 176.300 -0.293 0.000 1.029 146 D CA 0.382 53.953 54.000 -0.715 0.000 0.879 146 D CB -0.100 40.260 40.800 -0.733 0.000 0.906 146 D HN 0.302 nan 8.370 nan 0.000 0.528 147 R N -1.526 118.865 120.500 -0.182 0.000 3.741 147 R HA -0.219 4.122 4.340 0.001 0.000 0.292 147 R C 0.797 177.049 176.300 -0.079 0.000 1.176 147 R CA 1.226 57.275 56.100 -0.086 0.000 0.794 147 R CB -2.328 27.959 30.300 -0.021 0.000 1.213 147 R HN 0.376 nan 8.270 nan 0.000 0.494 148 T N -3.762 110.703 114.554 -0.147 0.000 3.026 148 T HA 0.319 4.669 4.350 0.001 0.000 0.245 148 T C 0.819 175.459 174.700 -0.099 0.000 1.004 148 T CA -0.149 61.860 62.100 -0.152 0.000 1.069 148 T CB 0.479 69.201 68.868 -0.243 0.000 1.005 148 T HN 0.087 nan 8.240 nan 0.000 0.472 149 L N 1.898 123.070 121.223 -0.085 0.000 2.333 149 L HA 0.799 5.139 4.340 0.001 0.000 0.269 149 L C -1.204 175.629 176.870 -0.062 0.000 1.010 149 L CA -1.490 53.334 54.840 -0.027 0.000 0.818 149 L CB 2.527 44.606 42.059 0.033 0.000 1.306 149 L HN -0.042 nan 8.230 nan 0.000 0.430 150 V N 2.451 122.329 119.914 -0.061 0.000 2.588 150 V HA 0.483 4.604 4.120 0.001 0.000 0.304 150 V C -0.428 175.658 176.094 -0.014 0.000 1.042 150 V CA -0.402 61.808 62.300 -0.151 0.000 0.877 150 V CB 2.160 33.742 31.823 -0.402 0.000 0.996 150 V HN 0.496 nan 8.190 nan 0.000 0.425 151 I N 4.291 124.870 120.570 0.015 0.000 2.428 151 I HA 0.409 4.580 4.170 0.001 0.000 0.279 151 I C -0.011 176.166 176.117 0.101 0.000 1.040 151 I CA -0.142 61.216 61.300 0.097 0.000 1.171 151 I CB 1.162 39.223 38.000 0.102 0.000 1.312 151 I HN 0.586 nan 8.210 nan 0.000 0.470 152 K N 6.660 127.184 120.400 0.207 0.000 2.183 152 K HA 0.345 4.666 4.320 0.001 0.000 0.274 152 K C -0.140 176.541 176.600 0.135 0.000 1.009 152 K CA -0.496 55.973 56.287 0.304 0.000 0.888 152 K CB 1.370 34.180 32.500 0.517 0.000 1.078 152 K HN 0.547 nan 8.250 nan 0.000 0.459 153 E N 3.105 123.345 120.200 0.068 0.000 2.383 153 E HA 0.165 4.516 4.350 0.001 0.000 0.264 153 E C -0.615 176.010 176.600 0.041 0.000 1.050 153 E CA -0.607 55.812 56.400 0.031 0.000 0.896 153 E CB 0.911 30.612 29.700 0.002 0.000 0.982 153 E HN 0.458 nan 8.360 nan 0.000 0.424 154 V N 0.080 120.031 119.914 0.063 0.000 3.165 154 V HA 0.619 4.740 4.120 0.001 0.000 0.309 154 V C -0.380 175.735 176.094 0.035 0.000 1.267 154 V CA -0.653 61.663 62.300 0.026 0.000 1.067 154 V CB 1.281 33.102 31.823 -0.003 0.000 1.082 154 V HN 0.758 nan 8.190 nan 0.000 0.451 155 S N -0.059 115.609 115.700 -0.053 0.000 2.654 155 S HA 0.404 4.874 4.470 0.001 0.000 0.283 155 S C 1.284 175.677 174.600 -0.345 0.000 1.180 155 S CA 0.140 58.282 58.200 -0.096 0.000 1.021 155 S CB 1.233 64.382 63.200 -0.084 0.000 1.018 155 S HN 1.988 nan 8.310 nan 0.000 0.532 156 S N 0.480 115.890 115.700 -0.483 0.000 2.402 156 S HA -0.195 4.276 4.470 0.001 0.000 0.233 156 S C 1.342 175.650 174.600 -0.487 0.000 1.030 156 S CA 1.444 59.139 58.200 -0.842 0.000 1.003 156 S CB -0.764 62.164 63.200 -0.453 0.000 0.813 156 S HN 0.781 nan 8.310 nan 0.000 0.477 157 E N 1.372 121.394 120.200 -0.297 0.000 2.268 157 E HA -0.024 4.327 4.350 0.001 0.000 0.195 157 E C 1.459 177.915 176.600 -0.240 0.000 0.995 157 E CA 0.830 57.096 56.400 -0.225 0.000 0.836 157 E CB -0.251 29.360 29.700 -0.149 0.000 0.763 157 E HN 0.513 nan 8.360 nan 0.000 0.491 158 D N -0.265 119.981 120.400 -0.258 0.000 2.149 158 D HA -0.112 4.529 4.640 0.001 0.000 0.201 158 D C 1.692 177.807 176.300 -0.309 0.000 0.972 158 D CA 0.552 54.413 54.000 -0.232 0.000 0.835 158 D CB 0.046 40.741 40.800 -0.175 0.000 0.966 158 D HN 0.157 nan 8.370 nan 0.000 0.476 159 I N 1.605 121.922 120.570 -0.421 0.000 2.179 159 I HA -0.216 3.955 4.170 0.001 0.000 0.242 159 I C 2.541 178.256 176.117 -0.671 0.000 1.088 159 I CA 0.675 61.648 61.300 -0.547 0.000 1.357 159 I CB -1.396 36.228 38.000 -0.628 0.000 1.051 159 I HN -0.128 nan 8.210 nan 0.000 0.409 160 A N 0.796 123.294 122.820 -0.537 0.000 1.884 160 A HA -0.268 4.053 4.320 0.001 0.000 0.219 160 A C 2.022 179.408 177.584 -0.330 0.000 1.197 160 A CA 2.295 54.064 52.037 -0.446 0.000 0.637 160 A CB -0.870 17.970 19.000 -0.268 0.000 0.827 160 A HN 0.436 nan 8.150 nan 0.000 0.450 161 D N -1.043 119.203 120.400 -0.256 0.000 2.133 161 D HA -0.199 4.441 4.640 0.001 0.000 0.195 161 D C 1.809 178.001 176.300 -0.179 0.000 0.997 161 D CA 1.840 55.729 54.000 -0.185 0.000 0.840 161 D CB -0.376 40.327 40.800 -0.161 0.000 0.947 161 D HN 0.396 nan 8.370 nan 0.000 0.452 162 M N 0.532 119.987 119.600 -0.242 0.000 2.073 162 M HA -0.197 4.284 4.480 0.001 0.000 0.258 162 M C 1.878 178.181 176.300 0.005 0.000 1.070 162 M CA 1.814 57.001 55.300 -0.188 0.000 1.103 162 M CB -0.616 31.858 32.600 -0.209 0.000 1.321 162 M HN 0.186 nan 8.290 nan 0.000 0.405 163 H N -1.850 117.160 119.070 -0.100 0.000 2.491 163 H HA -0.051 4.506 4.556 0.001 0.000 0.290 163 H C 2.259 177.573 175.328 -0.024 0.000 1.050 163 H CA 0.954 56.986 56.048 -0.027 0.000 1.309 163 H CB -0.213 29.544 29.762 -0.008 0.000 1.392 163 H HN 0.565 nan 8.280 nan 0.000 0.554 164 S N 1.537 117.268 115.700 0.052 0.000 2.355 164 S HA -0.208 4.263 4.470 0.001 0.000 0.222 164 S C 1.959 176.563 174.600 0.007 0.000 1.031 164 S CA 1.624 59.826 58.200 0.003 0.000 0.993 164 S CB -0.211 62.962 63.200 -0.044 0.000 0.859 164 S HN 0.566 nan 8.310 nan 0.000 0.453 165 N N 0.327 119.033 118.700 0.010 0.000 2.415 165 N HA 0.052 4.793 4.740 0.001 0.000 0.176 165 N C 1.686 177.313 175.510 0.196 0.000 1.042 165 N CA 0.678 53.769 53.050 0.068 0.000 0.902 165 N CB -0.462 38.034 38.487 0.015 0.000 0.986 165 N HN 0.347 nan 8.380 nan 0.000 0.447 166 L N 0.668 121.980 121.223 0.149 0.000 1.956 166 L HA -0.159 4.181 4.340 0.001 0.000 0.216 166 L C 2.445 179.536 176.870 0.367 0.000 1.073 166 L CA 2.185 57.170 54.840 0.242 0.000 0.762 166 L CB -1.580 40.583 42.059 0.174 0.000 0.889 166 L HN 0.350 nan 8.230 nan 0.000 0.433 167 S N -0.466 115.330 115.700 0.160 0.000 2.354 167 S HA -0.242 4.229 4.470 0.001 0.000 0.219 167 S C 1.838 176.503 174.600 0.109 0.000 1.035 167 S CA 1.781 59.929 58.200 -0.087 0.000 1.037 167 S CB -0.567 62.084 63.200 -0.916 0.000 0.956 167 S HN 0.696 nan 8.310 nan 0.000 0.428 168 N N 0.626 119.381 118.700 0.090 0.000 2.037 168 N HA -0.182 4.559 4.740 0.001 0.000 0.196 168 N C 1.515 177.208 175.510 0.306 0.000 1.034 168 N CA 1.913 55.075 53.050 0.187 0.000 0.861 168 N CB -1.157 37.471 38.487 0.235 0.000 1.039 168 N HN 0.671 nan 8.380 nan 0.000 0.427 169 Y N 0.987 121.487 120.300 0.334 0.000 2.181 169 Y HA -0.321 4.230 4.550 0.001 0.000 0.284 169 Y C 2.622 178.700 175.900 0.297 0.000 1.179 169 Y CA 2.144 60.466 58.100 0.370 0.000 1.179 169 Y CB -0.554 38.163 38.460 0.428 0.000 0.973 169 Y HN 0.404 nan 8.280 nan 0.000 0.519 170 H N -0.718 118.440 119.070 0.147 0.000 2.363 170 H HA -0.104 4.453 4.556 0.001 0.000 0.301 170 H C 1.650 176.959 175.328 -0.032 0.000 1.074 170 H CA 1.458 57.520 56.048 0.023 0.000 1.354 170 H CB 0.267 30.170 29.762 0.234 0.000 1.397 170 H HN 0.445 nan 8.280 nan 0.000 0.516 171 Q N -0.100 119.611 119.800 -0.150 0.000 2.187 171 Q HA -0.142 4.198 4.340 0.001 0.000 0.199 171 Q C 2.112 178.020 176.000 -0.155 0.000 0.957 171 Q CA 0.725 56.392 55.803 -0.226 0.000 0.857 171 Q CB -0.593 28.088 28.738 -0.095 0.000 0.929 171 Q HN 0.610 nan 8.270 nan 0.000 0.453 172 Y N 1.846 121.999 120.300 -0.244 0.000 2.014 172 Y HA -0.283 4.268 4.550 0.001 0.000 0.270 172 Y C 2.227 177.948 175.900 -0.298 0.000 1.145 172 Y CA 1.718 59.625 58.100 -0.322 0.000 1.106 172 Y CB -0.363 37.741 38.460 -0.594 0.000 0.968 172 Y HN -0.068 nan 8.280 nan 0.000 0.484 173 I N -0.387 119.906 120.570 -0.461 0.000 2.300 173 I HA -0.393 3.778 4.170 0.001 0.000 0.252 173 I C 2.254 178.175 176.117 -0.327 0.000 1.119 173 I CA 1.282 62.322 61.300 -0.432 0.000 1.384 173 I CB -0.536 37.285 38.000 -0.298 0.000 1.062 173 I HN 0.229 nan 8.210 nan 0.000 0.426 174 V N 1.062 120.789 119.914 -0.311 0.000 2.255 174 V HA -0.333 3.787 4.120 0.001 0.000 0.247 174 V C 2.388 178.403 176.094 -0.132 0.000 1.051 174 V CA 2.216 64.381 62.300 -0.226 0.000 1.018 174 V CB -0.631 31.036 31.823 -0.260 0.000 0.641 174 V HN 0.474 nan 8.190 nan 0.000 0.445 175 K N -0.671 119.609 120.400 -0.201 0.000 2.155 175 K HA -0.143 4.178 4.320 0.001 0.000 0.203 175 K C 2.221 178.600 176.600 -0.369 0.000 1.052 175 K CA 1.503 57.681 56.287 -0.181 0.000 0.948 175 K CB -0.659 31.732 32.500 -0.182 0.000 0.728 175 K HN 0.542 nan 8.250 nan 0.000 0.448 176 C N 0.995 119.980 119.300 -0.526 0.000 2.456 176 C HA -0.014 4.447 4.460 0.001 0.000 0.279 176 C C 0.284 175.023 174.990 -0.418 0.000 1.427 176 C CA 0.352 58.999 59.018 -0.619 0.000 1.778 176 C CB -1.358 25.887 27.740 -0.824 0.000 1.842 176 C HN 0.604 nan 8.230 nan 0.000 0.531 177 H N -0.987 117.969 119.070 -0.191 0.000 3.109 177 H HA -0.129 4.428 4.556 0.001 0.000 0.245 177 H C 1.132 176.431 175.328 -0.048 0.000 1.187 177 H CA 1.336 57.321 56.048 -0.106 0.000 1.136 177 H CB -2.200 27.520 29.762 -0.070 0.000 1.243 177 H HN 1.073 nan 8.280 nan 0.000 0.328 178 G N 0.648 109.476 108.800 0.047 0.000 2.298 178 G HA2 -0.275 3.686 3.960 0.001 0.000 0.287 178 G HA3 -0.275 3.686 3.960 0.001 0.000 0.287 178 G C -0.208 174.816 174.900 0.206 0.000 1.075 178 G CA 0.244 45.482 45.100 0.229 0.000 0.960 178 G HN 0.857 nan 8.290 nan 0.000 0.502 179 N N -0.102 118.627 118.700 0.048 0.000 2.711 179 N HA 0.444 5.185 4.740 0.001 0.000 0.263 179 N C -0.067 175.438 175.510 -0.009 0.000 1.667 179 N CA -0.094 52.970 53.050 0.025 0.000 0.785 179 N CB 1.201 39.710 38.487 0.037 0.000 1.231 179 N HN 0.500 nan 8.380 nan 0.000 0.503 180 T N -2.175 112.386 114.554 0.012 0.000 2.927 180 T HA 0.394 4.744 4.350 0.001 0.000 0.281 180 T C 0.690 175.434 174.700 0.073 0.000 0.998 180 T CA -0.868 61.277 62.100 0.074 0.000 1.019 180 T CB 0.917 69.917 68.868 0.219 0.000 1.061 180 T HN 0.268 nan 8.240 nan 0.000 0.518 181 L N 0.986 122.263 121.223 0.090 0.000 2.599 181 L HA 0.297 4.638 4.340 0.001 0.000 0.230 181 L C 0.377 177.322 176.870 0.124 0.000 1.141 181 L CA -0.039 54.867 54.840 0.110 0.000 0.877 181 L CB -0.455 41.655 42.059 0.085 0.000 1.009 181 L HN 0.474 nan 8.230 nan 0.000 0.447 182 L N -0.243 121.060 121.223 0.133 0.000 2.421 182 L HA 0.304 4.645 4.340 0.001 0.000 0.263 182 L C -1.926 174.969 176.870 0.042 0.000 1.122 182 L CA -1.957 52.966 54.840 0.138 0.000 0.804 182 L CB 0.015 42.237 42.059 0.273 0.000 1.150 182 L HN -0.212 nan 8.230 nan 0.000 0.457 183 P HA -0.032 nan 4.420 nan 0.000 0.265 183 P C -1.277 175.829 177.300 -0.323 0.000 1.187 183 P CA 0.053 62.949 63.100 -0.340 0.000 0.766 183 P CB 0.233 31.480 31.700 -0.754 0.000 0.820 184 Q N 2.371 121.973 119.800 -0.331 0.000 2.553 184 Q HA 0.199 4.540 4.340 0.001 0.000 0.221 184 Q C -0.585 175.472 176.000 0.096 0.000 1.219 184 Q CA -0.273 55.359 55.803 -0.284 0.000 0.955 184 Q CB -0.300 27.975 28.738 -0.770 0.000 1.399 184 Q HN 0.387 nan 8.270 nan 0.000 0.551 185 F N 2.301 122.587 119.950 0.560 0.000 2.533 185 F HA -0.002 4.525 4.527 0.001 0.000 0.378 185 F C 0.997 177.124 175.800 0.546 0.000 1.070 185 F CA 0.069 58.336 58.000 0.446 0.000 1.172 185 F CB 0.249 39.450 39.000 0.336 0.000 1.085 185 F HN 0.428 nan 8.300 nan 0.000 0.552 186 L N 2.323 123.837 121.223 0.485 0.000 2.590 186 L HA 0.463 4.804 4.340 0.001 0.000 0.227 186 L C 1.080 177.954 176.870 0.007 0.000 1.099 186 L CA 0.012 55.020 54.840 0.280 0.000 0.872 186 L CB -0.207 41.951 42.059 0.166 0.000 1.088 186 L HN 0.698 nan 8.230 nan 0.000 0.479 187 G N 0.318 109.062 108.800 -0.094 0.000 2.576 187 G HA2 0.595 4.556 3.960 0.001 0.000 0.290 187 G HA3 0.595 4.556 3.960 0.001 0.000 0.290 187 G C -1.788 172.750 174.900 -0.604 0.000 1.442 187 G CA -0.470 44.295 45.100 -0.558 0.000 0.792 187 G HN -0.117 nan 8.290 nan 0.000 0.491 188 M N 0.691 119.711 119.600 -0.967 0.000 2.298 188 M HA 0.615 5.096 4.480 0.001 0.000 0.255 188 M C -2.221 174.018 176.300 -0.101 0.000 1.021 188 M CA -0.695 54.438 55.300 -0.277 0.000 0.968 188 M CB 1.204 33.659 32.600 -0.242 0.000 2.037 188 M HN 0.616 nan 8.290 nan 0.000 0.478 189 Y N 1.432 121.934 120.300 0.337 0.000 2.790 189 Y HA 0.769 5.320 4.550 0.002 0.000 0.323 189 Y C -0.627 175.407 175.900 0.223 0.000 1.230 189 Y CA -1.315 56.884 58.100 0.164 0.000 1.121 189 Y CB 1.224 39.642 38.460 -0.071 0.000 1.328 189 Y HN 0.670 nan 8.280 nan 0.000 0.514 190 R N 1.374 121.875 120.500 0.002 0.000 2.695 190 R HA 0.531 4.872 4.340 0.001 0.000 0.288 190 R C -2.180 174.031 176.300 -0.150 0.000 1.344 190 R CA -0.437 55.644 56.100 -0.032 0.000 1.005 190 R CB 1.461 31.727 30.300 -0.057 0.000 1.233 190 R HN 0.664 nan 8.270 nan 0.000 0.442 191 V N 2.886 122.788 119.914 -0.021 0.000 2.406 191 V HA 0.621 4.742 4.120 0.001 0.000 0.272 191 V C -0.739 175.375 176.094 0.033 0.000 1.043 191 V CA 0.078 62.447 62.300 0.116 0.000 0.915 191 V CB 1.524 33.507 31.823 0.267 0.000 0.988 191 V HN 0.716 nan 8.190 nan 0.000 0.466 192 S N 4.948 120.694 115.700 0.076 0.000 2.500 192 S HA 0.911 5.382 4.470 0.001 0.000 0.301 192 S C -0.695 173.958 174.600 0.089 0.000 1.092 192 S CA -0.696 57.521 58.200 0.028 0.000 1.030 192 S CB 1.740 64.935 63.200 -0.009 0.000 1.031 192 S HN 1.005 nan 8.310 nan 0.000 0.483 193 V N 1.568 121.518 119.914 0.060 0.000 3.023 193 V HA 0.380 4.500 4.120 0.001 0.000 0.294 193 V C -0.892 175.228 176.094 0.043 0.000 1.324 193 V CA -0.765 61.584 62.300 0.082 0.000 0.979 193 V CB 1.936 33.810 31.823 0.085 0.000 1.093 193 V HN 1.065 nan 8.190 nan 0.000 0.434 194 D N 4.273 124.700 120.400 0.045 0.000 2.697 194 D HA -0.211 4.429 4.640 0.001 0.000 0.235 194 D C 0.809 177.111 176.300 0.004 0.000 1.167 194 D CA 1.487 55.495 54.000 0.012 0.000 0.656 194 D CB -0.951 39.852 40.800 0.006 0.000 1.025 194 D HN 1.404 nan 8.370 nan 0.000 0.419 195 N N -1.193 117.510 118.700 0.006 0.000 2.696 195 N HA -0.328 4.413 4.740 0.001 0.000 0.249 195 N C -0.881 174.631 175.510 0.004 0.000 1.090 195 N CA 1.829 54.881 53.050 0.003 0.000 0.716 195 N CB -1.272 37.213 38.487 -0.004 0.000 1.020 195 N HN 0.818 nan 8.380 nan 0.000 0.548 196 E N -1.202 119.000 120.200 0.002 0.000 2.281 196 E HA 0.399 4.750 4.350 0.001 0.000 0.266 196 E C -1.751 174.834 176.600 -0.025 0.000 0.893 196 E CA -0.944 55.455 56.400 -0.002 0.000 0.798 196 E CB 1.055 30.756 29.700 0.002 0.000 1.245 196 E HN 0.195 nan 8.360 nan 0.000 0.410 197 D N 2.654 123.023 120.400 -0.051 0.000 2.256 197 D HA 0.342 4.983 4.640 0.001 0.000 0.250 197 D C -0.508 175.657 176.300 -0.225 0.000 1.093 197 D CA -0.423 53.478 54.000 -0.165 0.000 0.882 197 D CB 1.753 42.417 40.800 -0.227 0.000 1.185 197 D HN 0.362 nan 8.370 nan 0.000 0.437 198 S N 1.153 116.682 115.700 -0.285 0.000 2.532 198 S HA 0.377 4.848 4.470 0.001 0.000 0.299 198 S C -0.962 173.459 174.600 -0.297 0.000 1.105 198 S CA -0.738 57.340 58.200 -0.204 0.000 1.018 198 S CB 0.772 63.932 63.200 -0.066 0.000 1.021 198 S HN 0.242 nan 8.310 nan 0.000 0.483 199 Y N 2.499 122.833 120.300 0.057 0.000 2.335 199 Y HA 0.577 5.128 4.550 0.001 0.000 0.339 199 Y C 0.456 176.387 175.900 0.050 0.000 0.987 199 Y CA -0.715 57.439 58.100 0.090 0.000 1.140 199 Y CB 0.719 39.217 38.460 0.062 0.000 1.173 199 Y HN 0.320 nan 8.280 nan 0.000 0.486 200 M N 4.635 124.360 119.600 0.208 0.000 2.602 200 M HA 0.546 5.027 4.480 0.001 0.000 0.312 200 M C -1.430 175.025 176.300 0.258 0.000 1.181 200 M CA -0.923 54.435 55.300 0.097 0.000 0.910 200 M CB 2.793 35.239 32.600 -0.258 0.000 1.723 200 M HN 0.693 nan 8.290 nan 0.000 0.459 201 L N 1.937 123.292 121.223 0.220 0.000 2.431 201 L HA 0.702 5.043 4.340 0.001 0.000 0.266 201 L C -1.511 175.555 176.870 0.327 0.000 0.978 201 L CA -0.606 54.407 54.840 0.287 0.000 0.822 201 L CB 2.106 44.291 42.059 0.210 0.000 1.310 201 L HN 0.510 nan 8.230 nan 0.000 0.409 202 V N 5.007 125.161 119.914 0.400 0.000 2.384 202 V HA 0.593 4.713 4.120 0.001 0.000 0.287 202 V C -0.072 176.227 176.094 0.341 0.000 1.020 202 V CA -0.370 62.165 62.300 0.391 0.000 0.850 202 V CB 1.320 33.471 31.823 0.547 0.000 0.987 202 V HN 0.778 nan 8.190 nan 0.000 0.436 203 M N 3.272 123.006 119.600 0.223 0.000 2.518 203 M HA 0.577 5.058 4.480 0.001 0.000 0.300 203 M C -0.225 176.102 176.300 0.044 0.000 1.175 203 M CA -0.695 54.679 55.300 0.122 0.000 0.890 203 M CB 2.600 35.208 32.600 0.013 0.000 1.710 203 M HN 0.550 nan 8.290 nan 0.000 0.453 204 R N 1.353 121.859 120.500 0.011 0.000 2.697 204 R HA 0.017 4.358 4.340 0.001 0.000 0.265 204 R C -0.295 175.948 176.300 -0.095 0.000 1.009 204 R CA 0.239 56.321 56.100 -0.030 0.000 1.099 204 R CB 0.366 30.618 30.300 -0.079 0.000 0.965 204 R HN 0.571 nan 8.270 nan 0.000 0.428 205 N N 3.470 122.109 118.700 -0.103 0.000 2.420 205 N HA 0.009 4.750 4.740 0.001 0.000 0.262 205 N C 0.887 176.322 175.510 -0.125 0.000 1.144 205 N CA 0.194 53.151 53.050 -0.155 0.000 0.952 205 N CB 0.721 39.122 38.487 -0.143 0.000 1.081 205 N HN 0.572 nan 8.380 nan 0.000 0.480 206 M N 1.903 121.414 119.600 -0.148 0.000 2.080 206 M HA -0.110 4.371 4.480 0.001 0.000 0.260 206 M C 0.259 176.624 176.300 0.109 0.000 1.068 206 M CA 1.206 56.497 55.300 -0.015 0.000 1.109 206 M CB -0.136 32.453 32.600 -0.019 0.000 1.342 206 M HN 0.374 nan 8.290 nan 0.000 0.405 207 F N 0.109 119.923 119.950 -0.227 0.000 2.284 207 F HA 0.185 4.712 4.527 0.001 0.000 0.297 207 F C 1.146 176.482 175.800 -0.774 0.000 1.215 207 F CA -1.842 55.828 58.000 -0.550 0.000 1.120 207 F CB -0.162 38.712 39.000 -0.211 0.000 1.426 207 F HN -0.124 nan 8.300 nan 0.000 0.514 208 S N -0.609 114.521 115.700 -0.951 0.000 2.465 208 S HA 0.149 4.620 4.470 0.001 0.000 0.279 208 S C 0.893 175.313 174.600 -0.299 0.000 1.201 208 S CA -0.441 57.384 58.200 -0.625 0.000 1.053 208 S CB -0.203 62.617 63.200 -0.633 0.000 0.953 208 S HN 0.638 nan 8.310 nan 0.000 0.488 209 H N 4.139 123.088 119.070 -0.203 0.000 2.456 209 H HA 0.020 4.577 4.556 0.001 0.000 0.296 209 H C 1.960 177.216 175.328 -0.120 0.000 1.079 209 H CA 1.591 57.551 56.048 -0.147 0.000 1.322 209 H CB -0.053 29.623 29.762 -0.142 0.000 1.388 209 H HN 0.616 nan 8.280 nan 0.000 0.538 210 R N 1.438 121.531 120.500 -0.678 0.000 2.038 210 R HA 0.225 4.566 4.340 0.001 0.000 0.214 210 R C 0.149 176.285 176.300 -0.273 0.000 1.249 210 R CA 0.334 56.182 56.100 -0.420 0.000 1.025 210 R CB -0.198 29.818 30.300 -0.475 0.000 0.911 210 R HN 0.291 nan 8.270 nan 0.000 0.456 211 L N 4.322 125.356 121.223 -0.314 0.000 2.385 211 L HA 0.392 4.732 4.340 0.001 0.000 0.281 211 L C -1.994 174.666 176.870 -0.351 0.000 1.106 211 L CA -2.193 52.407 54.840 -0.400 0.000 0.856 211 L CB 0.600 42.348 42.059 -0.517 0.000 1.186 211 L HN 0.244 nan 8.230 nan 0.000 0.453 212 P HA 0.108 nan 4.420 nan 0.000 0.275 212 P C -0.253 177.021 177.300 -0.043 0.000 1.228 212 P CA -0.300 62.729 63.100 -0.118 0.000 0.786 212 P CB 1.520 33.152 31.700 -0.113 0.000 0.927 213 V N 3.693 123.612 119.914 0.008 0.000 2.649 213 V HA 0.040 4.161 4.120 0.001 0.000 0.292 213 V C 1.296 177.349 176.094 -0.068 0.000 1.055 213 V CA 0.426 62.741 62.300 0.025 0.000 1.023 213 V CB 0.268 32.017 31.823 -0.123 0.000 0.992 213 V HN 0.635 nan 8.190 nan 0.000 0.480 214 H N 2.417 121.490 119.070 0.005 0.000 2.481 214 H HA 0.367 4.924 4.556 0.001 0.000 0.291 214 H C 0.638 175.939 175.328 -0.044 0.000 1.009 214 H CA 0.256 56.303 56.048 -0.002 0.000 1.282 214 H CB 0.293 30.048 29.762 -0.012 0.000 1.457 214 H HN 0.376 nan 8.280 nan 0.000 0.525 215 R N 1.687 122.193 120.500 0.009 0.000 2.393 215 R HA 0.325 4.666 4.340 0.001 0.000 0.315 215 R C -0.751 175.321 176.300 -0.380 0.000 0.952 215 R CA -0.623 55.381 56.100 -0.161 0.000 0.842 215 R CB 1.687 31.904 30.300 -0.139 0.000 1.163 215 R HN 0.174 nan 8.270 nan 0.000 0.450 216 K N 3.063 123.226 120.400 -0.395 0.000 2.464 216 K HA 0.354 4.675 4.320 0.001 0.000 0.253 216 K C -1.561 174.855 176.600 -0.306 0.000 0.933 216 K CA -0.654 55.442 56.287 -0.319 0.000 0.801 216 K CB 1.804 34.367 32.500 0.105 0.000 1.271 216 K HN 0.457 nan 8.250 nan 0.000 0.430 217 Y N 0.253 120.656 120.300 0.172 0.000 2.524 217 Y HA 0.248 4.798 4.550 0.001 0.000 0.344 217 Y C -0.594 175.361 175.900 0.093 0.000 1.012 217 Y CA -1.139 57.034 58.100 0.123 0.000 1.068 217 Y CB 2.160 40.675 38.460 0.091 0.000 1.249 217 Y HN 0.677 nan 8.280 nan 0.000 0.468 218 D N 2.798 123.334 120.400 0.227 0.000 2.467 218 D HA 0.324 4.965 4.640 0.001 0.000 0.220 218 D C -1.375 174.941 176.300 0.027 0.000 1.103 218 D CA 0.015 54.086 54.000 0.117 0.000 0.886 218 D CB 0.287 41.142 40.800 0.093 0.000 1.025 218 D HN 0.450 nan 8.370 nan 0.000 0.514 219 L N 4.040 125.264 121.223 0.001 0.000 2.322 219 L HA 0.416 4.757 4.340 0.001 0.000 0.281 219 L C 0.845 177.660 176.870 -0.092 0.000 1.014 219 L CA -0.571 54.200 54.840 -0.114 0.000 0.815 219 L CB 1.870 43.874 42.059 -0.092 0.000 1.247 219 L HN 0.313 nan 8.230 nan 0.000 0.421 220 K N 1.300 121.550 120.400 -0.250 0.000 2.639 220 K HA 0.620 4.941 4.320 0.001 0.000 0.242 220 K C 0.148 176.583 176.600 -0.276 0.000 1.386 220 K CA 0.177 56.343 56.287 -0.202 0.000 0.780 220 K CB 0.908 33.302 32.500 -0.177 0.000 1.790 220 K HN 0.708 nan 8.250 nan 0.000 0.369 240 L N 2.281 123.665 121.223 0.269 0.000 2.584 240 L HA 0.260 4.601 4.340 0.001 0.000 0.272 240 L C 1.369 178.386 176.870 0.246 0.000 1.195 240 L CA -0.136 54.877 54.840 0.288 0.000 0.920 240 L CB 0.175 42.482 42.059 0.412 0.000 1.173 240 L HN 0.210 nan 8.230 nan 0.000 0.489 241 R N 2.228 122.832 120.500 0.174 0.000 2.971 241 R HA -0.065 4.276 4.340 0.001 0.000 0.278 241 R C 1.055 177.476 176.300 0.202 0.000 1.022 241 R CA 0.026 56.211 56.100 0.141 0.000 1.187 241 R CB 0.226 30.592 30.300 0.110 0.000 1.126 241 R HN 0.724 nan 8.270 nan 0.000 0.510 242 D N 0.597 121.106 120.400 0.182 0.000 2.392 242 D HA -0.139 4.502 4.640 0.001 0.000 0.228 242 D C 1.103 177.767 176.300 0.605 0.000 1.003 242 D CA 1.284 55.518 54.000 0.390 0.000 0.917 242 D CB 0.063 40.994 40.800 0.219 0.000 0.890 242 D HN 0.387 nan 8.370 nan 0.000 0.532 243 M N 0.117 119.913 119.600 0.327 0.000 2.545 243 M HA 0.095 4.576 4.480 0.001 0.000 0.264 243 M C 1.507 177.893 176.300 0.142 0.000 1.155 243 M CA 0.612 56.034 55.300 0.203 0.000 1.162 243 M CB 0.304 32.981 32.600 0.128 0.000 1.330 243 M HN -0.186 nan 8.290 nan 0.000 0.479 244 D N 0.330 120.834 120.400 0.174 0.000 2.234 244 D HA -0.058 4.583 4.640 0.001 0.000 0.205 244 D C 1.661 178.000 176.300 0.065 0.000 0.962 244 D CA 1.172 55.242 54.000 0.116 0.000 0.855 244 D CB 0.003 40.891 40.800 0.147 0.000 0.951 244 D HN 0.478 nan 8.370 nan 0.000 0.500 245 F N 0.022 119.897 119.950 -0.124 0.000 2.780 245 F HA 0.202 4.730 4.527 0.001 0.000 0.299 245 F C 1.624 177.295 175.800 -0.215 0.000 1.146 245 F CA 0.094 57.884 58.000 -0.349 0.000 1.428 245 F CB -0.042 38.648 39.000 -0.517 0.000 1.115 245 F HN -0.184 nan 8.300 nan 0.000 0.583 246 L N 0.890 121.690 121.223 -0.705 0.000 2.425 246 L HA 0.073 4.413 4.340 0.001 0.000 0.215 246 L C 1.668 178.329 176.870 -0.347 0.000 1.065 246 L CA 0.404 54.801 54.840 -0.738 0.000 0.842 246 L CB -0.240 41.451 42.059 -0.612 0.000 1.033 246 L HN 0.276 nan 8.230 nan 0.000 0.474 247 N N -0.811 117.769 118.700 -0.202 0.000 2.422 247 N HA -0.078 4.663 4.740 0.001 0.000 0.181 247 N C 0.970 176.424 175.510 -0.094 0.000 1.080 247 N CA 0.204 53.184 53.050 -0.117 0.000 0.893 247 N CB 0.223 38.673 38.487 -0.061 0.000 0.973 247 N HN 0.232 nan 8.380 nan 0.000 0.456 248 K N 0.908 121.245 120.400 -0.106 0.000 2.361 248 K HA 0.021 4.342 4.320 0.001 0.000 0.196 248 K C 0.002 176.555 176.600 -0.078 0.000 1.039 248 K CA -0.040 56.210 56.287 -0.062 0.000 1.001 248 K CB -0.213 32.274 32.500 -0.022 0.000 0.795 248 K HN 0.070 nan 8.250 nan 0.000 0.495 249 N N 1.861 120.473 118.700 -0.146 0.000 2.729 249 N HA -0.147 4.594 4.740 0.001 0.000 0.259 249 N C -0.395 175.063 175.510 -0.086 0.000 1.119 249 N CA 0.273 53.241 53.050 -0.137 0.000 0.679 249 N CB -0.722 37.713 38.487 -0.086 0.000 0.892 249 N HN 0.166 nan 8.380 nan 0.000 0.558 250 Q N 1.018 120.755 119.800 -0.105 0.000 2.841 250 Q HA 0.296 4.637 4.340 0.001 0.000 0.198 250 Q C -0.209 175.792 176.000 0.002 0.000 1.135 250 Q CA 0.605 56.409 55.803 0.001 0.000 1.167 250 Q CB 0.570 29.343 28.738 0.058 0.000 1.288 250 Q HN 0.265 nan 8.270 nan 0.000 0.670 251 K N 0.744 121.175 120.400 0.051 0.000 2.358 251 K HA 0.259 4.580 4.320 0.001 0.000 0.260 251 K C -0.266 176.334 176.600 -0.001 0.000 0.956 251 K CA -0.387 55.928 56.287 0.047 0.000 0.834 251 K CB 1.599 34.157 32.500 0.097 0.000 1.102 251 K HN 0.450 nan 8.250 nan 0.000 0.431 252 V N 1.392 121.274 119.914 -0.053 0.000 3.623 252 V HA 0.004 4.125 4.120 0.001 0.000 0.274 252 V C -0.036 175.917 176.094 -0.235 0.000 1.244 252 V CA 0.190 62.402 62.300 -0.148 0.000 1.182 252 V CB -1.401 30.305 31.823 -0.195 0.000 0.925 252 V HN 0.524 nan 8.190 nan 0.000 0.462 253 Y N -0.264 119.980 120.300 -0.093 0.000 2.385 253 Y HA 0.587 5.138 4.550 0.001 0.000 0.341 253 Y C 0.667 176.478 175.900 -0.148 0.000 0.965 253 Y CA -0.770 57.274 58.100 -0.092 0.000 1.180 253 Y CB 1.435 39.864 38.460 -0.052 0.000 1.139 253 Y HN 0.017 nan 8.280 nan 0.000 0.502 254 I N 0.977 121.528 120.570 -0.032 0.000 3.623 254 I HA 0.464 4.635 4.170 0.001 0.000 0.253 254 I C 1.020 177.113 176.117 -0.040 0.000 1.144 254 I CA 0.223 61.404 61.300 -0.199 0.000 1.461 254 I CB 0.687 38.413 38.000 -0.457 0.000 1.575 254 I HN 0.603 nan 8.210 nan 0.000 0.445 255 G N -0.677 108.110 108.800 -0.021 0.000 2.684 255 G HA2 0.301 4.262 3.960 0.001 0.000 0.290 255 G HA3 0.301 4.262 3.960 0.001 0.000 0.290 255 G C -0.384 174.540 174.900 0.040 0.000 1.425 255 G CA -0.214 44.900 45.100 0.024 0.000 0.822 255 G HN -0.075 nan 8.290 nan 0.000 0.482 256 E N -0.167 120.062 120.200 0.049 0.000 2.033 256 E HA -0.027 4.324 4.350 0.001 0.000 0.194 256 E C 1.784 178.408 176.600 0.039 0.000 0.960 256 E CA 0.806 57.235 56.400 0.049 0.000 0.842 256 E CB 0.036 29.766 29.700 0.049 0.000 0.816 256 E HN 0.634 nan 8.360 nan 0.000 0.468 257 E N 0.272 120.495 120.200 0.039 0.000 2.427 257 E HA -0.099 4.252 4.350 0.001 0.000 0.196 257 E C 0.824 177.453 176.600 0.049 0.000 1.028 257 E CA 0.514 56.938 56.400 0.041 0.000 0.864 257 E CB 0.158 29.880 29.700 0.038 0.000 0.813 257 E HN 0.235 nan 8.360 nan 0.000 0.514 258 E N -0.022 120.207 120.200 0.048 0.000 2.444 258 E HA 0.012 4.363 4.350 0.001 0.000 0.191 258 E C 1.228 177.865 176.600 0.060 0.000 1.041 258 E CA 0.003 56.438 56.400 0.057 0.000 0.883 258 E CB 0.379 30.108 29.700 0.047 0.000 1.024 258 E HN 0.037 nan 8.360 nan 0.000 0.470 259 K N 0.971 121.405 120.400 0.056 0.000 2.367 259 K HA 0.096 4.417 4.320 0.001 0.000 0.195 259 K C 1.774 178.441 176.600 0.112 0.000 1.060 259 K CA 0.146 56.475 56.287 0.071 0.000 1.022 259 K CB 0.462 32.971 32.500 0.014 0.000 0.894 259 K HN -0.148 nan 8.250 nan 0.000 0.540 260 K N 0.545 120.995 120.400 0.084 0.000 1.991 260 K HA -0.025 4.296 4.320 0.001 0.000 0.207 260 K C 1.698 178.346 176.600 0.080 0.000 1.045 260 K CA 1.378 57.706 56.287 0.068 0.000 0.937 260 K CB -0.013 32.515 32.500 0.047 0.000 0.720 260 K HN 0.000 nan 8.250 nan 0.000 0.438 261 I N 0.646 121.271 120.570 0.092 0.000 2.127 261 I HA -0.270 3.901 4.170 0.001 0.000 0.241 261 I C 2.131 178.314 176.117 0.110 0.000 1.075 261 I CA 1.259 62.611 61.300 0.087 0.000 1.334 261 I CB -0.476 37.580 38.000 0.092 0.000 1.040 261 I HN 0.162 nan 8.210 nan 0.000 0.405 262 F N 1.085 121.053 119.950 0.030 0.000 2.147 262 F HA -0.286 4.242 4.527 0.001 0.000 0.301 262 F C 2.146 177.968 175.800 0.037 0.000 1.084 262 F CA 1.708 59.732 58.000 0.039 0.000 1.268 262 F CB -0.322 38.698 39.000 0.033 0.000 1.009 262 F HN -0.050 nan 8.300 nan 0.000 0.486 263 L N -0.107 121.129 121.223 0.022 0.000 1.988 263 L HA -0.213 4.128 4.340 0.001 0.000 0.207 263 L C 2.409 179.218 176.870 -0.101 0.000 1.071 263 L CA 1.819 56.619 54.840 -0.067 0.000 0.744 263 L CB -0.989 41.087 42.059 0.027 0.000 0.893 263 L HN 0.119 nan 8.230 nan 0.000 0.433 264 E N 0.408 120.586 120.200 -0.038 0.000 2.119 264 E HA -0.351 4.000 4.350 0.001 0.000 0.221 264 E C 2.095 178.661 176.600 -0.057 0.000 1.062 264 E CA 2.363 58.743 56.400 -0.033 0.000 0.894 264 E CB -0.107 29.585 29.700 -0.014 0.000 0.785 264 E HN 0.366 nan 8.360 nan 0.000 0.472 265 K N 0.498 120.844 120.400 -0.090 0.000 1.978 265 K HA -0.169 4.152 4.320 0.001 0.000 0.214 265 K C 2.263 178.801 176.600 -0.104 0.000 1.049 265 K CA 1.403 57.640 56.287 -0.084 0.000 0.939 265 K CB -0.538 31.899 32.500 -0.103 0.000 0.721 265 K HN 0.091 nan 8.250 nan 0.000 0.441 266 L N 1.583 122.637 121.223 -0.283 0.000 2.058 266 L HA -0.413 3.928 4.340 0.001 0.000 0.226 266 L C 2.639 179.492 176.870 -0.029 0.000 1.089 266 L CA 1.932 56.645 54.840 -0.211 0.000 0.799 266 L CB -0.379 41.446 42.059 -0.389 0.000 0.900 266 L HN 0.312 nan 8.230 nan 0.000 0.442 267 K N 0.227 120.602 120.400 -0.042 0.000 1.963 267 K HA -0.259 4.062 4.320 0.001 0.000 0.216 267 K C 2.242 178.871 176.600 0.049 0.000 1.045 267 K CA 1.871 58.164 56.287 0.011 0.000 0.954 267 K CB -0.509 31.989 32.500 -0.002 0.000 0.732 267 K HN 0.379 nan 8.250 nan 0.000 0.442 268 R N 0.474 121.005 120.500 0.052 0.000 2.117 268 R HA -0.183 4.158 4.340 0.001 0.000 0.243 268 R C 1.574 177.941 176.300 0.111 0.000 1.143 268 R CA 2.055 58.208 56.100 0.089 0.000 0.968 268 R CB -0.834 29.531 30.300 0.108 0.000 0.863 268 R HN 0.356 nan 8.270 nan 0.000 0.444 269 D N 0.878 121.353 120.400 0.125 0.000 2.123 269 D HA -0.100 4.541 4.640 0.001 0.000 0.196 269 D C 2.096 178.467 176.300 0.119 0.000 0.992 269 D CA 1.450 55.523 54.000 0.123 0.000 0.833 269 D CB -0.035 40.854 40.800 0.149 0.000 0.954 269 D HN 0.132 nan 8.370 nan 0.000 0.455 270 V N 1.379 121.365 119.914 0.121 0.000 2.515 270 V HA -0.142 3.979 4.120 0.001 0.000 0.250 270 V C 2.156 178.295 176.094 0.075 0.000 1.058 270 V CA 1.280 63.659 62.300 0.130 0.000 1.064 270 V CB -0.210 31.768 31.823 0.259 0.000 0.675 270 V HN 0.121 nan 8.190 nan 0.000 0.461 271 E N -0.898 119.347 120.200 0.075 0.000 2.481 271 E HA -0.063 4.288 4.350 0.001 0.000 0.195 271 E C 1.722 178.342 176.600 0.034 0.000 1.047 271 E CA 0.384 56.815 56.400 0.051 0.000 0.867 271 E CB 0.044 29.777 29.700 0.057 0.000 0.858 271 E HN 0.666 nan 8.360 nan 0.000 0.513 272 F N 1.988 121.849 119.950 -0.149 0.000 2.059 272 F HA -0.101 4.426 4.527 0.001 0.000 0.289 272 F C 2.149 177.831 175.800 -0.197 0.000 1.128 272 F CA 1.253 59.105 58.000 -0.246 0.000 1.181 272 F CB -0.812 37.883 39.000 -0.508 0.000 1.012 272 F HN -0.041 nan 8.300 nan 0.000 0.473 273 L N -0.781 119.988 121.223 -0.758 0.000 2.127 273 L HA -0.079 4.262 4.340 0.001 0.000 0.211 273 L C 2.095 178.728 176.870 -0.395 0.000 1.089 273 L CA 1.311 55.694 54.840 -0.761 0.000 0.757 273 L CB -1.605 40.050 42.059 -0.673 0.000 0.899 273 L HN 0.160 nan 8.230 nan 0.000 0.434 274 V N 0.589 120.371 119.914 -0.219 0.000 2.255 274 V HA -0.301 3.820 4.120 0.001 0.000 0.247 274 V C 2.870 178.911 176.094 -0.088 0.000 1.051 274 V CA 2.281 64.544 62.300 -0.061 0.000 1.018 274 V CB -0.563 31.271 31.823 0.018 0.000 0.641 274 V HN 0.600 nan 8.190 nan 0.000 0.445 275 Q N -0.837 118.897 119.800 -0.110 0.000 2.197 275 Q HA -0.213 4.128 4.340 0.001 0.000 0.207 275 Q C 2.000 177.914 176.000 -0.142 0.000 0.984 275 Q CA 1.456 57.202 55.803 -0.094 0.000 0.869 275 Q CB -0.241 28.465 28.738 -0.052 0.000 0.906 275 Q HN 0.527 nan 8.270 nan 0.000 0.426 276 L N 0.688 121.758 121.223 -0.254 0.000 2.650 276 L HA -0.009 4.332 4.340 0.001 0.000 0.235 276 L C 1.078 177.845 176.870 -0.171 0.000 1.149 276 L CA 0.260 54.946 54.840 -0.258 0.000 0.887 276 L CB 0.011 41.809 42.059 -0.436 0.000 1.021 276 L HN 0.196 nan 8.230 nan 0.000 0.441 277 K N 0.614 120.941 120.400 -0.122 0.000 3.274 277 K HA -0.253 4.068 4.320 0.001 0.000 0.300 277 K C 0.192 176.768 176.600 -0.040 0.000 1.230 277 K CA 0.379 56.624 56.287 -0.071 0.000 0.884 277 K CB -1.270 31.181 32.500 -0.081 0.000 1.242 277 K HN 0.299 nan 8.250 nan 0.000 0.467 278 I N 2.662 123.189 120.570 -0.072 0.000 2.742 278 I HA -0.167 4.004 4.170 0.001 0.000 0.287 278 I C 2.022 178.241 176.117 0.169 0.000 1.186 278 I CA 0.431 61.711 61.300 -0.033 0.000 1.417 278 I CB 0.450 38.328 38.000 -0.202 0.000 1.377 278 I HN 0.266 nan 8.210 nan 0.000 0.556 279 M N 4.716 124.386 119.600 0.117 0.000 2.121 279 M HA 0.131 4.611 4.480 0.001 0.000 0.250 279 M C 0.237 176.513 176.300 -0.040 0.000 1.120 279 M CA 1.025 56.364 55.300 0.066 0.000 1.141 279 M CB -0.278 32.299 32.600 -0.038 0.000 1.254 279 M HN 0.339 nan 8.290 nan 0.000 0.433 280 D N 0.713 121.064 120.400 -0.082 0.000 2.414 280 D HA 0.420 5.061 4.640 0.001 0.000 0.232 280 D C -1.721 174.569 176.300 -0.017 0.000 1.070 280 D CA -0.426 53.410 54.000 -0.272 0.000 0.839 280 D CB 0.698 41.329 40.800 -0.280 0.000 1.079 280 D HN 0.407 nan 8.370 nan 0.000 0.521 281 Y N 0.114 120.359 120.300 -0.092 0.000 2.562 281 Y HA 0.771 5.321 4.550 0.001 0.000 0.345 281 Y C -0.723 175.096 175.900 -0.134 0.000 1.045 281 Y CA -1.186 56.860 58.100 -0.090 0.000 1.028 281 Y CB 1.336 39.740 38.460 -0.093 0.000 1.297 281 Y HN 0.099 nan 8.280 nan 0.000 0.463 282 S N 1.434 117.138 115.700 0.006 0.000 2.677 282 S HA 0.642 5.113 4.470 0.001 0.000 0.304 282 S C -1.656 172.994 174.600 0.084 0.000 1.108 282 S CA -0.861 57.321 58.200 -0.031 0.000 0.944 282 S CB 1.961 65.165 63.200 0.006 0.000 1.127 282 S HN 0.726 nan 8.310 nan 0.000 0.511 283 L N 2.540 123.887 121.223 0.206 0.000 2.294 283 L HA 0.606 4.947 4.340 0.001 0.000 0.283 283 L C -1.069 175.966 176.870 0.275 0.000 1.015 283 L CA -0.639 54.408 54.840 0.346 0.000 0.831 283 L CB 0.900 43.309 42.059 0.584 0.000 1.217 283 L HN 0.616 nan 8.230 nan 0.000 0.420 284 L N 5.863 127.252 121.223 0.276 0.000 2.281 284 L HA 0.444 4.785 4.340 0.001 0.000 0.285 284 L C -1.147 175.943 176.870 0.367 0.000 1.074 284 L CA 0.163 55.179 54.840 0.294 0.000 0.817 284 L CB 0.829 43.045 42.059 0.263 0.000 1.168 284 L HN 0.608 nan 8.230 nan 0.000 0.434 285 L N 4.875 126.288 121.223 0.317 0.000 2.344 285 L HA 0.813 5.154 4.340 0.001 0.000 0.272 285 L C -0.119 176.795 176.870 0.072 0.000 1.035 285 L CA -0.342 54.639 54.840 0.234 0.000 0.807 285 L CB 1.684 43.911 42.059 0.281 0.000 1.237 285 L HN 0.807 nan 8.230 nan 0.000 0.442 286 G N 4.573 113.303 108.800 -0.116 0.000 2.739 286 G HA2 0.611 4.572 3.960 0.001 0.000 0.291 286 G HA3 0.611 4.572 3.960 0.001 0.000 0.291 286 G C -1.340 173.310 174.900 -0.416 0.000 1.478 286 G CA -0.329 44.491 45.100 -0.467 0.000 1.062 286 G HN 0.479 nan 8.290 nan 0.000 0.532 287 I N 1.064 121.445 120.570 -0.315 0.000 2.569 287 I HA 0.509 4.679 4.170 0.001 0.000 0.296 287 I C -0.613 175.435 176.117 -0.115 0.000 1.028 287 I CA -1.150 59.992 61.300 -0.264 0.000 1.082 287 I CB 2.720 40.639 38.000 -0.135 0.000 1.264 287 I HN 0.670 nan 8.210 nan 0.000 0.429 288 H N 3.231 122.135 119.070 -0.277 0.000 3.108 288 H HA 0.329 4.886 4.556 0.001 0.000 0.329 288 H C -1.031 174.117 175.328 -0.300 0.000 0.978 288 H CA -0.899 55.107 56.048 -0.069 0.000 1.413 288 H CB 1.107 30.861 29.762 -0.013 0.000 1.670 288 H HN 0.691 nan 8.280 nan 0.000 0.512 289 D N 4.030 123.787 120.400 -1.071 0.000 2.406 289 D HA 0.163 4.804 4.640 0.001 0.000 0.234 289 D C -0.147 175.584 176.300 -0.948 0.000 1.196 289 D CA 0.514 53.971 54.000 -0.906 0.000 0.881 289 D CB 0.751 41.047 40.800 -0.841 0.000 1.205 289 D HN 0.550 nan 8.370 nan 0.000 0.453 367 V N 1.493 120.888 119.914 -0.866 0.000 2.644 367 V HA 0.490 4.611 4.120 0.001 0.000 0.295 367 V C -0.863 174.455 176.094 -1.293 0.000 1.053 367 V CA -0.486 61.223 62.300 -0.985 0.000 0.987 367 V CB 0.008 31.551 31.823 -0.466 0.000 1.006 367 V HN 0.621 nan 8.190 nan 0.000 0.472 368 Y N 2.533 122.444 120.300 -0.647 0.000 2.391 368 Y HA 0.717 5.268 4.550 0.002 0.000 0.341 368 Y C -0.689 174.821 175.900 -0.650 0.000 0.965 368 Y CA -1.272 56.468 58.100 -0.601 0.000 1.067 368 Y CB 1.482 39.770 38.460 -0.288 0.000 1.199 368 Y HN 0.490 nan 8.280 nan 0.000 0.450 369 F N 4.561 124.510 119.950 -0.003 0.000 2.532 369 F HA 0.590 5.117 4.527 0.001 0.000 0.365 369 F C -0.385 175.546 175.800 0.218 0.000 1.112 369 F CA -0.911 57.130 58.000 0.069 0.000 1.082 369 F CB 0.879 39.879 39.000 0.000 0.000 1.319 369 F HN 0.326 nan 8.300 nan 0.000 0.457 370 M N 1.649 121.476 119.600 0.377 0.000 2.530 370 M HA 1.034 5.515 4.480 0.001 0.000 0.307 370 M C -0.344 176.211 176.300 0.424 0.000 1.161 370 M CA -0.802 54.727 55.300 0.381 0.000 0.903 370 M CB 2.607 35.374 32.600 0.278 0.000 1.711 370 M HN 0.549 nan 8.290 nan 0.000 0.451 371 G N 1.437 110.473 108.800 0.393 0.000 2.411 371 G HA2 0.480 4.441 3.960 0.001 0.000 0.295 371 G HA3 0.480 4.441 3.960 0.001 0.000 0.295 371 G C -1.946 173.122 174.900 0.281 0.000 1.542 371 G CA -1.180 44.124 45.100 0.340 0.000 0.814 371 G HN 0.623 nan 8.290 nan 0.000 0.557 372 L N 1.106 122.478 121.223 0.249 0.000 2.499 372 L HA 0.432 4.773 4.340 0.001 0.000 0.273 372 L C 1.643 178.594 176.870 0.134 0.000 1.195 372 L CA 0.449 55.407 54.840 0.196 0.000 0.882 372 L CB 0.702 42.853 42.059 0.154 0.000 1.133 372 L HN 0.727 nan 8.230 nan 0.000 0.483 373 I N -2.409 118.237 120.570 0.127 0.000 4.827 373 I HA 0.254 4.425 4.170 0.001 0.000 0.362 373 I C 0.551 176.726 176.117 0.097 0.000 1.237 373 I CA 0.182 61.542 61.300 0.100 0.000 1.366 373 I CB 0.638 38.700 38.000 0.102 0.000 1.742 373 I HN 0.443 nan 8.210 nan 0.000 0.588 374 D N 2.832 123.296 120.400 0.107 0.000 2.395 374 D HA 0.217 4.857 4.640 0.001 0.000 0.226 374 D C 1.174 177.541 176.300 0.111 0.000 1.146 374 D CA 0.092 54.144 54.000 0.086 0.000 0.830 374 D CB 0.254 41.085 40.800 0.053 0.000 0.958 374 D HN 0.704 nan 8.370 nan 0.000 0.501 375 I N -1.847 118.785 120.570 0.104 0.000 3.838 375 I HA 0.215 4.386 4.170 0.001 0.000 0.320 375 I C -0.088 176.067 176.117 0.063 0.000 1.429 375 I CA -0.465 60.867 61.300 0.053 0.000 1.223 375 I CB -0.294 37.676 38.000 -0.050 0.000 1.147 375 I HN -0.256 nan 8.210 nan 0.000 0.410 405 P HA 0.045 nan 4.420 nan 0.000 0.221 405 P C 1.038 178.476 177.300 0.230 0.000 1.155 405 P CA 0.830 64.103 63.100 0.288 0.000 0.812 405 P CB 0.676 32.515 31.700 0.232 0.000 0.801 406 E N -0.223 120.076 120.200 0.165 0.000 2.130 406 E HA -0.259 4.091 4.350 0.001 0.000 0.196 406 E C 2.005 178.662 176.600 0.095 0.000 0.998 406 E CA 1.273 57.739 56.400 0.111 0.000 0.806 406 E CB -0.154 29.606 29.700 0.101 0.000 0.738 406 E HN 0.335 nan 8.360 nan 0.000 0.459 407 Q N -0.237 119.636 119.800 0.122 0.000 1.916 407 Q HA -0.186 4.155 4.340 0.001 0.000 0.203 407 Q C 2.057 178.116 176.000 0.098 0.000 0.983 407 Q CA 1.818 57.678 55.803 0.095 0.000 0.846 407 Q CB -0.466 28.323 28.738 0.083 0.000 0.909 407 Q HN 0.441 nan 8.270 nan 0.000 0.427 408 Y N 0.403 120.715 120.300 0.021 0.000 2.241 408 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 408 Y C 1.820 177.733 175.900 0.022 0.000 1.166 408 Y CA 1.357 59.453 58.100 -0.005 0.000 1.203 408 Y CB -0.635 37.787 38.460 -0.064 0.000 0.977 408 Y HN 0.130 nan 8.280 nan 0.000 0.529 409 A N 1.264 123.843 122.820 -0.402 0.000 1.873 409 A HA -0.299 4.021 4.320 0.001 0.000 0.218 409 A C 2.378 179.877 177.584 -0.141 0.000 1.193 409 A CA 2.275 54.099 52.037 -0.356 0.000 0.629 409 A CB -0.973 18.005 19.000 -0.037 0.000 0.826 409 A HN 0.568 nan 8.150 nan 0.000 0.447 410 K N -0.777 119.595 120.400 -0.046 0.000 2.152 410 K HA -0.158 4.163 4.320 0.001 0.000 0.206 410 K C 2.290 178.901 176.600 0.017 0.000 1.048 410 K CA 1.446 57.736 56.287 0.005 0.000 0.933 410 K CB -0.171 32.343 32.500 0.023 0.000 0.721 410 K HN 0.441 nan 8.250 nan 0.000 0.447 411 R N -0.645 119.862 120.500 0.012 0.000 2.120 411 R HA -0.147 4.194 4.340 0.001 0.000 0.234 411 R C 2.071 178.461 176.300 0.150 0.000 1.123 411 R CA 1.416 57.569 56.100 0.088 0.000 0.975 411 R CB -0.188 30.173 30.300 0.100 0.000 0.866 411 R HN 0.197 nan 8.270 nan 0.000 0.446 412 F N 0.832 120.698 119.950 -0.140 0.000 2.084 412 F HA -0.052 4.476 4.527 0.001 0.000 0.283 412 F C 1.746 177.594 175.800 0.079 0.000 1.141 412 F CA 1.060 58.999 58.000 -0.101 0.000 1.146 412 F CB -0.853 37.957 39.000 -0.318 0.000 1.035 412 F HN -0.204 nan 8.300 nan 0.000 0.485 413 L N 0.821 121.858 121.223 -0.310 0.000 1.997 413 L HA -0.352 3.989 4.340 0.001 0.000 0.227 413 L C 2.467 179.236 176.870 -0.168 0.000 1.087 413 L CA 2.220 56.864 54.840 -0.327 0.000 0.797 413 L CB -1.404 40.604 42.059 -0.086 0.000 0.902 413 L HN 0.333 nan 8.230 nan 0.000 0.441 414 D N -0.671 119.699 120.400 -0.049 0.000 2.203 414 D HA -0.277 4.364 4.640 0.001 0.000 0.199 414 D C 2.048 178.354 176.300 0.011 0.000 0.997 414 D CA 1.573 55.568 54.000 -0.009 0.000 0.863 414 D CB 0.032 40.849 40.800 0.028 0.000 0.928 414 D HN 0.365 nan 8.370 nan 0.000 0.458 415 F N 1.289 121.175 119.950 -0.107 0.000 2.179 415 F HA 0.014 4.542 4.527 0.001 0.000 0.292 415 F C 2.265 178.032 175.800 -0.056 0.000 1.089 415 F CA 0.907 58.885 58.000 -0.036 0.000 1.295 415 F CB -0.174 38.841 39.000 0.025 0.000 1.041 415 F HN -0.066 nan 8.300 nan 0.000 0.487 416 I N -1.665 118.931 120.570 0.043 0.000 3.291 416 I HA 0.075 4.246 4.170 0.001 0.000 0.279 416 I C 0.462 176.560 176.117 -0.032 0.000 1.294 416 I CA 0.373 61.667 61.300 -0.008 0.000 1.428 416 I CB -1.321 36.556 38.000 -0.206 0.000 1.070 416 I HN -0.018 nan 8.210 nan 0.000 0.478 417 T N 0.000 114.511 114.554 -0.072 0.000 3.816 417 T HA 0.000 4.351 4.350 0.001 0.000 0.228 417 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 417 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 417 T HN 0.000 nan 8.240 nan 0.000 0.658