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 3eti_1_H DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVMN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.288 176.300 -0.019 0.000 2.045 34 D CA 0.000 54.011 54.000 0.019 0.000 0.868 34 D CB 0.000 40.827 40.800 0.045 0.000 0.688 35 L N 1.210 122.385 121.223 -0.081 0.000 2.072 35 L HA 0.279 4.619 4.340 0.000 0.000 0.205 35 L C 0.127 176.902 176.870 -0.158 0.000 1.079 35 L CA 1.608 56.326 54.840 -0.204 0.000 0.752 35 L CB 0.139 41.885 42.059 -0.522 0.000 0.906 35 L HN 0.449 nan 8.230 nan 0.000 0.436 36 I N 1.519 122.037 120.570 -0.088 0.000 2.355 36 I HA 0.268 4.438 4.170 0.000 0.000 0.288 36 I C -0.618 175.627 176.117 0.213 0.000 0.999 36 I CA -0.357 60.969 61.300 0.045 0.000 1.163 36 I CB 0.984 39.012 38.000 0.047 0.000 1.316 36 I HN 0.003 nan 8.210 nan 0.000 0.454 37 L N 7.565 128.910 121.223 0.204 0.000 2.330 37 L HA 0.579 4.919 4.340 0.000 0.000 0.271 37 L C -2.156 174.736 176.870 0.037 0.000 1.013 37 L CA -1.826 53.110 54.840 0.161 0.000 0.816 37 L CB 2.022 44.116 42.059 0.058 0.000 1.287 37 L HN 0.340 nan 8.230 nan 0.000 0.435 38 P HA 0.073 nan 4.420 nan 0.000 0.274 38 P C 0.108 177.275 177.300 -0.222 0.000 1.231 38 P CA -0.273 62.404 63.100 -0.704 0.000 0.790 38 P CB 0.511 31.701 31.700 -0.849 0.000 0.951 39 F N -0.389 119.508 119.950 -0.090 0.000 2.743 39 F HA 0.341 4.868 4.527 0.000 0.000 0.297 39 F C 0.096 175.956 175.800 0.099 0.000 1.131 39 F CA -0.166 57.852 58.000 0.029 0.000 1.426 39 F CB -0.149 38.899 39.000 0.081 0.000 1.116 39 F HN 0.144 nan 8.300 nan 0.000 0.583 40 Y N 0.876 120.963 120.300 -0.355 0.000 2.592 40 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 40 Y C -1.508 174.271 175.900 -0.202 0.000 1.136 40 Y CA -1.920 56.045 58.100 -0.225 0.000 1.042 40 Y CB 1.511 39.823 38.460 -0.246 0.000 1.325 40 Y HN -0.220 nan 8.280 nan 0.000 0.457 41 K N 3.385 123.516 120.400 -0.448 0.000 2.507 41 K HA 0.776 5.096 4.320 0.000 0.000 0.252 41 K C -1.609 174.847 176.600 -0.241 0.000 0.943 41 K CA -0.925 55.233 56.287 -0.216 0.000 0.808 41 K CB 1.957 34.306 32.500 -0.252 0.000 1.142 41 K HN 0.610 nan 8.250 nan 0.000 0.426 42 A N 2.742 125.571 122.820 0.016 0.000 2.394 42 A HA 0.662 4.982 4.320 0.000 0.000 0.333 42 A C 0.714 178.314 177.584 0.028 0.000 1.397 42 A CA 0.256 52.284 52.037 -0.015 0.000 0.884 42 A CB 0.217 19.186 19.000 -0.051 0.000 1.147 42 A HN 0.924 nan 8.150 nan 0.000 0.505 43 G N 2.574 111.366 108.800 -0.015 0.000 2.591 43 G HA2 -0.346 3.614 3.960 0.000 0.000 0.298 43 G HA3 -0.346 3.614 3.960 0.000 0.000 0.298 43 G C 0.779 175.665 174.900 -0.024 0.000 1.195 43 G CA 0.843 45.939 45.100 -0.007 0.000 0.989 43 G HN 0.785 nan 8.290 nan 0.000 0.551 44 K N 0.037 120.428 120.400 -0.016 0.000 2.417 44 K HA 0.402 4.722 4.320 0.000 0.000 0.196 44 K C 0.296 176.863 176.600 -0.055 0.000 1.023 44 K CA 0.119 56.387 56.287 -0.031 0.000 1.122 44 K CB 0.768 33.255 32.500 -0.021 0.000 0.850 44 K HN 0.252 nan 8.250 nan 0.000 0.521 45 V N 1.952 121.829 119.914 -0.061 0.000 2.368 45 V HA 0.116 4.236 4.120 0.000 0.000 0.266 45 V C -0.052 175.908 176.094 -0.225 0.000 1.045 45 V CA -0.459 61.739 62.300 -0.171 0.000 0.899 45 V CB 1.125 32.857 31.823 -0.151 0.000 1.006 45 V HN 0.066 nan 8.190 nan 0.000 0.470 46 S N 5.151 120.681 115.700 -0.283 0.000 2.525 46 S HA 0.751 5.221 4.470 0.000 0.000 0.290 46 S C -0.694 173.605 174.600 -0.502 0.000 1.152 46 S CA -0.304 57.721 58.200 -0.293 0.000 1.072 46 S CB 0.918 64.018 63.200 -0.167 0.000 1.027 46 S HN 0.463 nan 8.310 nan 0.000 0.500 47 F N 1.995 121.627 119.950 -0.530 0.000 2.482 47 F HA 0.560 5.087 4.527 0.000 0.000 0.331 47 F C -0.499 174.747 175.800 -0.923 0.000 1.115 47 F CA -0.678 56.957 58.000 -0.608 0.000 0.955 47 F CB 1.169 39.661 39.000 -0.847 0.000 1.136 47 F HN 0.475 nan 8.300 nan 0.000 0.452 48 Y N 1.065 121.341 120.300 -0.041 0.000 2.536 48 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 48 Y C -0.535 175.679 175.900 0.523 0.000 1.000 48 Y CA -0.998 57.224 58.100 0.204 0.000 1.051 48 Y CB 2.250 40.808 38.460 0.164 0.000 1.259 48 Y HN 0.451 nan 8.280 nan 0.000 0.468 49 Q N 1.516 121.735 119.800 0.699 0.000 2.340 49 Q HA 0.744 5.084 4.340 0.000 0.000 0.268 49 Q C -0.852 175.379 176.000 0.385 0.000 1.031 49 Q CA -0.599 55.520 55.803 0.526 0.000 0.804 49 Q CB 1.950 30.901 28.738 0.355 0.000 1.286 49 Q HN 0.977 nan 8.270 nan 0.000 0.448 50 G N 2.434 111.453 108.800 0.365 0.000 2.328 50 G HA2 0.131 4.091 3.960 0.000 0.000 0.295 50 G HA3 0.131 4.091 3.960 0.000 0.000 0.295 50 G C -1.706 173.313 174.900 0.197 0.000 1.413 50 G CA -0.900 44.337 45.100 0.228 0.000 0.817 50 G HN 0.585 nan 8.290 nan 0.000 0.546 51 D N -0.082 120.350 120.400 0.054 0.000 2.423 51 D HA 0.188 4.828 4.640 0.000 0.000 0.238 51 D C 1.598 177.863 176.300 -0.059 0.000 1.142 51 D CA -0.497 53.465 54.000 -0.062 0.000 0.884 51 D CB 1.695 42.457 40.800 -0.063 0.000 1.199 51 D HN 0.224 nan 8.370 nan 0.000 0.438 52 L N 2.773 123.936 121.223 -0.099 0.000 2.012 52 L HA -0.203 4.137 4.340 0.000 0.000 0.210 52 L C 1.747 178.438 176.870 -0.298 0.000 1.073 52 L CA 1.878 56.566 54.840 -0.253 0.000 0.748 52 L CB -0.601 41.351 42.059 -0.179 0.000 0.891 52 L HN 0.485 nan 8.230 nan 0.000 0.431 53 D N -1.380 118.920 120.400 -0.168 0.000 2.144 53 D HA -0.166 4.474 4.640 0.000 0.000 0.199 53 D C 2.046 178.303 176.300 -0.071 0.000 0.984 53 D CA 1.622 55.556 54.000 -0.111 0.000 0.834 53 D CB -0.982 39.932 40.800 0.190 0.000 0.955 53 D HN 0.278 nan 8.370 nan 0.000 0.465 54 V N 0.982 120.892 119.914 -0.005 0.000 2.343 54 V HA -0.213 3.907 4.120 0.000 0.000 0.247 54 V C 2.838 178.989 176.094 0.096 0.000 1.051 54 V CA 1.274 63.644 62.300 0.115 0.000 1.036 54 V CB -0.574 31.346 31.823 0.163 0.000 0.654 54 V HN 0.207 nan 8.190 nan 0.000 0.451 55 L N -0.769 120.418 121.223 -0.059 0.000 2.056 55 L HA -0.157 4.183 4.340 0.000 0.000 0.207 55 L C 2.376 179.117 176.870 -0.215 0.000 1.078 55 L CA 1.602 56.355 54.840 -0.144 0.000 0.749 55 L CB -0.543 41.352 42.059 -0.274 0.000 0.901 55 L HN 0.262 nan 8.230 nan 0.000 0.433 56 I N -0.011 120.362 120.570 -0.328 0.000 2.127 56 I HA -0.356 3.814 4.170 0.000 0.000 0.241 56 I C 2.539 178.520 176.117 -0.227 0.000 1.075 56 I CA 1.620 62.703 61.300 -0.361 0.000 1.334 56 I CB -0.603 36.975 38.000 -0.703 0.000 1.040 56 I HN 0.429 nan 8.210 nan 0.000 0.405 57 N N 0.958 119.530 118.700 -0.213 0.000 2.094 57 N HA -0.213 4.527 4.740 0.000 0.000 0.191 57 N C 1.860 177.123 175.510 -0.411 0.000 1.023 57 N CA 1.884 54.752 53.050 -0.303 0.000 0.857 57 N CB 0.020 38.223 38.487 -0.473 0.000 1.013 57 N HN 0.215 nan 8.380 nan 0.000 0.426 58 F N 0.455 120.365 119.950 -0.067 0.000 2.582 58 F HA 0.260 4.787 4.527 0.000 0.000 0.290 58 F C 2.045 177.787 175.800 -0.096 0.000 1.115 58 F CA 0.061 58.023 58.000 -0.063 0.000 1.445 58 F CB -0.059 38.911 39.000 -0.050 0.000 1.126 58 F HN -0.059 nan 8.300 nan 0.000 0.574 59 L N -0.298 120.919 121.223 -0.010 0.000 2.418 59 L HA 0.031 4.371 4.340 0.000 0.000 0.218 59 L C 0.098 176.921 176.870 -0.078 0.000 1.125 59 L CA 0.422 55.200 54.840 -0.103 0.000 0.835 59 L CB -0.664 41.231 42.059 -0.273 0.000 0.953 59 L HN 0.129 nan 8.230 nan 0.000 0.454 60 E N -0.299 119.855 120.200 -0.077 0.000 2.230 60 E HA -0.167 4.183 4.350 0.000 0.000 0.206 60 E C -2.151 174.423 176.600 -0.044 0.000 1.309 60 E CA -0.321 56.048 56.400 -0.052 0.000 0.697 60 E CB -1.317 28.369 29.700 -0.023 0.000 1.146 60 E HN 0.367 nan 8.360 nan 0.000 0.363 61 P HA 0.027 nan 4.420 nan 0.000 0.274 61 P C 0.096 177.388 177.300 -0.013 0.000 1.231 61 P CA -0.115 62.955 63.100 -0.049 0.000 0.790 61 P CB 0.814 32.467 31.700 -0.078 0.000 0.951 62 D N -0.035 120.365 120.400 0.000 0.000 2.213 62 D HA 0.031 4.671 4.640 0.000 0.000 0.205 62 D C 0.320 176.612 176.300 -0.013 0.000 0.961 62 D CA 1.182 55.185 54.000 0.007 0.000 0.853 62 D CB 0.342 41.143 40.800 0.002 0.000 0.967 62 D HN 0.106 nan 8.370 nan 0.000 0.496 63 V N 1.760 121.662 119.914 -0.019 0.000 2.577 63 V HA 0.276 4.396 4.120 0.000 0.000 0.303 63 V C -0.886 175.191 176.094 -0.028 0.000 1.042 63 V CA -0.915 61.371 62.300 -0.023 0.000 0.872 63 V CB 2.632 34.444 31.823 -0.019 0.000 0.998 63 V HN -0.071 nan 8.190 nan 0.000 0.423 64 L N 6.445 127.646 121.223 -0.038 0.000 2.325 64 L HA 0.689 5.029 4.340 0.000 0.000 0.281 64 L C -0.410 176.443 176.870 -0.030 0.000 1.004 64 L CA -0.107 54.710 54.840 -0.037 0.000 0.823 64 L CB 1.852 43.861 42.059 -0.083 0.000 1.236 64 L HN 0.439 nan 8.230 nan 0.000 0.415 65 V N 4.873 124.792 119.914 0.008 0.000 2.488 65 V HA 0.322 4.442 4.120 0.000 0.000 0.277 65 V C 0.194 176.277 176.094 -0.018 0.000 1.046 65 V CA -0.496 61.790 62.300 -0.023 0.000 0.986 65 V CB 1.064 32.876 31.823 -0.018 0.000 0.989 65 V HN 0.855 nan 8.190 nan 0.000 0.475 66 N N 3.721 122.375 118.700 -0.077 0.000 2.456 66 N HA 0.438 5.178 4.740 0.000 0.000 0.288 66 N C -0.030 175.429 175.510 -0.085 0.000 1.059 66 N CA -0.376 52.630 53.050 -0.073 0.000 0.946 66 N CB 1.681 40.090 38.487 -0.131 0.000 1.150 66 N HN 0.789 nan 8.380 nan 0.000 0.479 67 A N 2.703 125.473 122.820 -0.083 0.000 2.915 67 A HA 0.563 4.883 4.320 0.000 0.000 0.292 67 A C 0.351 177.863 177.584 -0.119 0.000 1.632 67 A CA -0.429 51.521 52.037 -0.146 0.000 1.337 67 A CB -1.202 17.674 19.000 -0.207 0.000 1.111 67 A HN 0.770 nan 8.150 nan 0.000 0.569 68 A N 2.757 125.539 122.820 -0.063 0.000 2.271 68 A HA 0.613 4.933 4.320 0.000 0.000 0.288 68 A C 0.345 177.966 177.584 0.063 0.000 1.094 68 A CA -0.456 51.589 52.037 0.014 0.000 0.828 68 A CB 0.272 19.280 19.000 0.014 0.000 1.091 68 A HN 0.944 nan 8.150 nan 0.000 0.493 69 N N -0.604 118.152 118.700 0.093 0.000 2.459 69 N HA 0.488 5.228 4.740 0.000 0.000 0.288 69 N C 0.959 176.521 175.510 0.086 0.000 1.186 69 N CA -0.105 53.061 53.050 0.193 0.000 0.917 69 N CB 0.892 39.517 38.487 0.230 0.000 1.219 69 N HN 0.455 nan 8.380 nan 0.000 0.525 70 G N -0.564 108.284 108.800 0.081 0.000 2.450 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 70 G C 0.553 175.476 174.900 0.038 0.000 1.130 70 G CA 0.726 45.852 45.100 0.043 0.000 0.760 70 G HN 0.703 nan 8.290 nan 0.000 0.557 71 D N 0.260 120.675 120.400 0.024 0.000 2.363 71 D HA 0.072 4.712 4.640 0.000 0.000 0.220 71 D C 1.541 177.828 176.300 -0.022 0.000 0.994 71 D CA 0.030 54.039 54.000 0.015 0.000 0.890 71 D CB 0.061 40.864 40.800 0.005 0.000 0.906 71 D HN 0.309 nan 8.370 nan 0.000 0.530 72 L N -0.038 121.142 121.223 -0.072 0.000 3.843 72 L HA -0.279 4.061 4.340 0.000 0.000 0.411 72 L C 0.131 176.680 176.870 -0.536 0.000 1.205 72 L CA 0.390 55.078 54.840 -0.253 0.000 0.945 72 L CB -1.447 40.571 42.059 -0.069 0.000 1.929 72 L HN 0.019 nan 8.230 nan 0.000 0.934 73 R N 0.713 121.029 120.500 -0.308 0.000 2.242 73 R HA 0.187 4.527 4.340 0.000 0.000 0.334 73 R C 0.335 176.480 176.300 -0.258 0.000 1.071 73 R CA -0.543 55.404 56.100 -0.255 0.000 0.922 73 R CB 0.336 30.587 30.300 -0.082 0.000 1.023 73 R HN 0.121 nan 8.270 nan 0.000 0.458 74 H N 3.329 122.424 119.070 0.042 0.000 3.045 74 H HA 0.079 4.635 4.556 0.000 0.000 0.254 74 H C 0.311 175.659 175.328 0.033 0.000 1.747 74 H CA -0.110 55.957 56.048 0.032 0.000 1.444 74 H CB -0.399 29.385 29.762 0.037 0.000 1.778 74 H HN 0.274 nan 8.280 nan 0.000 0.544 75 V N -0.813 119.157 119.914 0.093 0.000 2.769 75 V HA 0.966 5.086 4.120 0.000 0.000 0.312 75 V C 0.660 176.792 176.094 0.062 0.000 1.058 75 V CA -0.183 62.160 62.300 0.071 0.000 0.952 75 V CB 1.749 33.601 31.823 0.048 0.000 1.019 75 V HN 0.795 nan 8.190 nan 0.000 0.445 76 G N 1.815 110.652 108.800 0.062 0.000 2.612 76 G HA2 0.280 4.240 3.960 0.000 0.000 0.686 76 G HA3 0.280 4.240 3.960 0.000 0.000 0.686 76 G C 0.517 175.476 174.900 0.097 0.000 1.274 76 G CA -0.197 44.939 45.100 0.059 0.000 0.849 76 G HN 1.805 nan 8.290 nan 0.000 0.595 77 G N -1.131 107.751 108.800 0.137 0.000 2.485 77 G HA2 0.106 4.066 3.960 0.000 0.000 0.221 77 G HA3 0.106 4.066 3.960 0.000 0.000 0.221 77 G C 1.660 176.776 174.900 0.359 0.000 1.115 77 G CA 2.696 47.953 45.100 0.260 0.000 0.751 77 G HN 1.299 nan 8.290 nan 0.000 0.567 78 V N 0.603 120.660 119.914 0.240 0.000 2.484 78 V HA 0.192 4.312 4.120 0.000 0.000 0.236 78 V C 3.148 179.321 176.094 0.133 0.000 1.062 78 V CA 1.411 63.847 62.300 0.226 0.000 1.081 78 V CB -0.644 31.252 31.823 0.122 0.000 0.751 78 V HN 0.390 nan 8.190 nan 0.000 0.484 79 A N 0.342 123.215 122.820 0.089 0.000 1.908 79 A HA -0.276 4.044 4.320 0.000 0.000 0.218 79 A C 2.363 180.004 177.584 0.095 0.000 1.181 79 A CA 2.348 54.437 52.037 0.087 0.000 0.627 79 A CB -0.633 18.468 19.000 0.169 0.000 0.818 79 A HN 0.450 nan 8.150 nan 0.000 0.445 80 R N -0.518 120.048 120.500 0.110 0.000 2.092 80 R HA -0.055 4.286 4.340 0.000 0.000 0.231 80 R C 2.260 178.611 176.300 0.086 0.000 1.119 80 R CA 1.352 57.513 56.100 0.101 0.000 0.970 80 R CB -0.361 29.992 30.300 0.087 0.000 0.864 80 R HN 0.443 nan 8.270 nan 0.000 0.440 81 A N 1.078 123.952 122.820 0.091 0.000 1.898 81 A HA -0.074 4.246 4.320 0.000 0.000 0.216 81 A C 2.125 179.762 177.584 0.088 0.000 1.181 81 A CA 1.060 53.147 52.037 0.083 0.000 0.620 81 A CB -0.375 18.673 19.000 0.080 0.000 0.819 81 A HN 0.325 nan 8.150 nan 0.000 0.442 82 I N -0.318 120.284 120.570 0.054 0.000 2.179 82 I HA -0.247 3.923 4.170 0.000 0.000 0.242 82 I C 2.318 178.476 176.117 0.068 0.000 1.088 82 I CA 1.752 63.070 61.300 0.029 0.000 1.357 82 I CB -0.455 37.521 38.000 -0.040 0.000 1.051 82 I HN 0.285 nan 8.210 nan 0.000 0.409 83 D N 0.873 121.286 120.400 0.023 0.000 2.106 83 D HA -0.163 4.477 4.640 0.000 0.000 0.191 83 D C 2.206 178.549 176.300 0.072 0.000 0.997 83 D CA 1.338 55.356 54.000 0.030 0.000 0.834 83 D CB -0.068 40.767 40.800 0.058 0.000 0.956 83 D HN 0.064 nan 8.370 nan 0.000 0.448 84 V N 0.207 120.171 119.914 0.085 0.000 2.407 84 V HA -0.202 3.918 4.120 0.000 0.000 0.248 84 V C 2.251 178.394 176.094 0.081 0.000 1.055 84 V CA 1.499 63.841 62.300 0.071 0.000 1.049 84 V CB -0.657 31.207 31.823 0.067 0.000 0.662 84 V HN 0.215 nan 8.190 nan 0.000 0.455 85 F N 1.913 121.850 119.950 -0.022 0.000 2.216 85 F HA -0.193 4.334 4.527 0.000 0.000 0.300 85 F C 2.341 178.124 175.800 -0.028 0.000 1.085 85 F CA 1.810 59.791 58.000 -0.032 0.000 1.326 85 F CB -0.213 38.761 39.000 -0.044 0.000 1.027 85 F HN 0.305 nan 8.300 nan 0.000 0.497 86 T N -2.552 112.072 114.554 0.117 0.000 3.188 86 T HA 0.316 4.666 4.350 0.000 0.000 0.250 86 T C 1.415 176.109 174.700 -0.010 0.000 1.077 86 T CA 0.290 62.418 62.100 0.048 0.000 0.967 86 T CB -0.548 68.376 68.868 0.093 0.000 1.006 86 T HN 0.577 nan 8.240 nan 0.000 0.552 87 G N 0.769 109.548 108.800 -0.035 0.000 2.249 87 G HA2 0.059 4.019 3.960 0.000 0.000 0.273 87 G HA3 0.059 4.019 3.960 0.000 0.000 0.273 87 G C 1.094 175.997 174.900 0.005 0.000 1.036 87 G CA 0.342 45.424 45.100 -0.030 0.000 0.824 87 G HN 1.807 nan 8.290 nan 0.000 0.504 88 G N -1.166 107.652 108.800 0.029 0.000 2.179 88 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 88 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 88 G C 1.144 176.078 174.900 0.057 0.000 0.977 88 G CA 1.339 46.468 45.100 0.048 0.000 0.641 88 G HN 0.922 nan 8.290 nan 0.000 0.533 89 K N -0.571 119.857 120.400 0.046 0.000 2.148 89 K HA 0.142 4.462 4.320 0.000 0.000 0.204 89 K C 2.449 179.100 176.600 0.085 0.000 1.050 89 K CA 1.319 57.639 56.287 0.054 0.000 0.942 89 K CB -0.168 32.357 32.500 0.042 0.000 0.724 89 K HN 0.383 nan 8.250 nan 0.000 0.446 90 L N 1.231 122.500 121.223 0.078 0.000 2.012 90 L HA -0.205 4.135 4.340 0.000 0.000 0.210 90 L C 1.942 178.921 176.870 0.182 0.000 1.073 90 L CA 2.004 56.894 54.840 0.084 0.000 0.748 90 L CB -0.902 41.094 42.059 -0.104 0.000 0.891 90 L HN 0.068 nan 8.230 nan 0.000 0.431 91 T N -0.359 114.313 114.554 0.195 0.000 2.821 91 T HA -0.151 4.199 4.350 0.000 0.000 0.267 91 T C 1.868 176.677 174.700 0.183 0.000 1.046 91 T CA 1.461 63.726 62.100 0.276 0.000 1.139 91 T CB -0.114 68.889 68.868 0.225 0.000 0.871 91 T HN 0.367 nan 8.240 nan 0.000 0.454 92 K N 0.707 121.180 120.400 0.121 0.000 2.032 92 K HA -0.058 4.262 4.320 0.000 0.000 0.209 92 K C 2.550 179.188 176.600 0.063 0.000 1.048 92 K CA 0.938 57.271 56.287 0.077 0.000 0.927 92 K CB -0.081 32.447 32.500 0.047 0.000 0.712 92 K HN 0.140 nan 8.250 nan 0.000 0.441 93 R N 0.578 121.115 120.500 0.063 0.000 2.115 93 R HA -0.010 4.330 4.340 0.000 0.000 0.230 93 R C 2.356 178.632 176.300 -0.040 0.000 1.111 93 R CA 0.971 57.035 56.100 -0.060 0.000 0.976 93 R CB -0.601 29.627 30.300 -0.120 0.000 0.870 93 R HN 0.127 nan 8.270 nan 0.000 0.445 94 S N 1.188 117.048 115.700 0.266 0.000 2.356 94 S HA -0.073 4.397 4.470 0.000 0.000 0.223 94 S C 1.787 176.542 174.600 0.259 0.000 1.032 94 S CA 1.098 59.545 58.200 0.412 0.000 1.005 94 S CB 0.027 63.515 63.200 0.481 0.000 0.867 94 S HN 0.200 nan 8.310 nan 0.000 0.449 95 K N 1.527 122.025 120.400 0.164 0.000 2.057 95 K HA -0.000 4.320 4.320 0.000 0.000 0.206 95 K C 2.003 178.649 176.600 0.078 0.000 1.050 95 K CA 1.012 57.364 56.287 0.109 0.000 0.935 95 K CB -0.514 32.032 32.500 0.076 0.000 0.715 95 K HN 0.506 nan 8.250 nan 0.000 0.439 96 E N 0.049 120.277 120.200 0.046 0.000 2.058 96 E HA -0.233 4.117 4.350 0.000 0.000 0.194 96 E C 1.990 178.591 176.600 0.003 0.000 0.997 96 E CA 1.346 57.746 56.400 -0.000 0.000 0.801 96 E CB -0.384 29.290 29.700 -0.043 0.000 0.746 96 E HN 0.301 nan 8.360 nan 0.000 0.450 97 Y N 1.374 121.606 120.300 -0.115 0.000 2.151 97 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 97 Y C 1.894 177.797 175.900 0.005 0.000 1.166 97 Y CA 1.560 59.609 58.100 -0.085 0.000 1.163 97 Y CB -0.150 38.284 38.460 -0.043 0.000 0.974 97 Y HN -0.036 nan 8.280 nan 0.000 0.511 98 L N 0.042 121.320 121.223 0.092 0.000 2.478 98 L HA -0.100 4.240 4.340 0.000 0.000 0.223 98 L C 2.089 178.922 176.870 -0.062 0.000 1.140 98 L CA 0.739 55.587 54.840 0.014 0.000 0.842 98 L CB -0.358 41.780 42.059 0.132 0.000 0.953 98 L HN 0.154 nan 8.230 nan 0.000 0.452 99 K N -0.071 120.291 120.400 -0.062 0.000 2.283 99 K HA -0.065 4.255 4.320 0.000 0.000 0.202 99 K C 1.483 178.026 176.600 -0.095 0.000 1.048 99 K CA 1.474 57.725 56.287 -0.061 0.000 0.948 99 K CB 0.076 32.551 32.500 -0.043 0.000 0.742 99 K HN 0.350 nan 8.250 nan 0.000 0.458 100 S N -1.404 114.199 115.700 -0.162 0.000 3.067 100 S HA 0.211 4.681 4.470 0.000 0.000 0.253 100 S C -0.300 174.158 174.600 -0.236 0.000 0.942 100 S CA -0.829 57.276 58.200 -0.158 0.000 1.197 100 S CB 0.664 63.787 63.200 -0.129 0.000 1.143 100 S HN -0.045 nan 8.310 nan 0.000 0.638 101 S N 1.658 117.142 115.700 -0.361 0.000 2.588 101 S HA 0.560 5.030 4.470 0.000 0.000 0.275 101 S C -1.055 173.338 174.600 -0.347 0.000 1.130 101 S CA -1.233 56.663 58.200 -0.508 0.000 0.855 101 S CB 1.712 64.180 63.200 -1.219 0.000 1.116 101 S HN 0.605 nan 8.310 nan 0.000 0.472 102 K N 0.603 120.911 120.400 -0.154 0.000 2.270 102 K HA 0.687 5.007 4.320 0.000 0.000 0.276 102 K C 0.201 176.898 176.600 0.162 0.000 1.023 102 K CA -0.555 55.738 56.287 0.011 0.000 0.955 102 K CB 0.475 33.000 32.500 0.042 0.000 0.975 102 K HN 0.624 nan 8.250 nan 0.000 0.471 103 A N 4.134 127.035 122.820 0.135 0.000 2.520 103 A HA 0.151 4.471 4.320 0.000 0.000 0.235 103 A C 0.077 177.754 177.584 0.155 0.000 1.065 103 A CA -0.357 51.781 52.037 0.169 0.000 0.764 103 A CB -0.307 18.748 19.000 0.093 0.000 1.002 103 A HN 0.773 nan 8.150 nan 0.000 0.502 104 I N 2.024 122.677 120.570 0.137 0.000 2.297 104 I HA 0.366 4.536 4.170 0.000 0.000 0.291 104 I C 0.850 176.994 176.117 0.045 0.000 1.033 104 I CA -0.069 61.281 61.300 0.084 0.000 1.253 104 I CB 0.906 38.924 38.000 0.029 0.000 1.396 104 I HN 0.696 nan 8.210 nan 0.000 0.476 105 A N 8.656 131.496 122.820 0.033 0.000 2.340 105 A HA 0.549 4.869 4.320 0.000 0.000 0.268 105 A C -2.367 175.214 177.584 -0.004 0.000 1.100 105 A CA -1.427 50.615 52.037 0.010 0.000 0.803 105 A CB -0.183 18.821 19.000 0.007 0.000 1.043 105 A HN 0.419 nan 8.150 nan 0.000 0.488 106 P HA 0.201 nan 4.420 nan 0.000 0.263 106 P C 0.973 178.257 177.300 -0.027 0.000 1.175 106 P CA 2.078 65.159 63.100 -0.030 0.000 0.761 106 P CB 0.495 32.154 31.700 -0.068 0.000 0.794 107 G N 1.442 110.224 108.800 -0.030 0.000 2.176 107 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 107 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 107 G C 0.078 174.958 174.900 -0.032 0.000 0.986 107 G CA -0.458 44.623 45.100 -0.033 0.000 0.643 107 G HN 0.591 nan 8.290 nan 0.000 0.522 108 N N 0.044 118.726 118.700 -0.030 0.000 2.405 108 N HA 0.769 5.509 4.740 0.000 0.000 0.285 108 N C -0.547 174.935 175.510 -0.046 0.000 1.262 108 N CA 0.218 53.252 53.050 -0.026 0.000 0.773 108 N CB 2.225 40.711 38.487 -0.001 0.000 1.490 108 N HN 0.868 nan 8.380 nan 0.000 0.486 109 A N 0.523 123.312 122.820 -0.050 0.000 2.486 109 A HA 0.669 4.989 4.320 0.000 0.000 0.300 109 A C -1.277 176.258 177.584 -0.080 0.000 1.048 109 A CA -0.517 51.469 52.037 -0.086 0.000 0.696 109 A CB 1.350 20.293 19.000 -0.094 0.000 1.278 109 A HN 0.305 nan 8.150 nan 0.000 0.405 110 V N 2.271 122.095 119.914 -0.151 0.000 2.588 110 V HA 0.464 4.584 4.120 0.000 0.000 0.304 110 V C -0.764 175.208 176.094 -0.202 0.000 1.042 110 V CA -0.512 61.712 62.300 -0.126 0.000 0.877 110 V CB 1.587 33.317 31.823 -0.156 0.000 0.996 110 V HN 0.880 nan 8.190 nan 0.000 0.425 111 L N 5.551 126.748 121.223 -0.043 0.000 2.276 111 L HA 0.595 4.935 4.340 0.000 0.000 0.286 111 L C -1.020 175.981 176.870 0.219 0.000 1.061 111 L CA 0.360 55.193 54.840 -0.013 0.000 0.807 111 L CB 0.469 42.540 42.059 0.020 0.000 1.177 111 L HN 0.412 nan 8.230 nan 0.000 0.429 112 F N 3.692 123.612 119.950 -0.051 0.000 2.391 112 F HA 0.418 4.945 4.527 0.000 0.000 0.359 112 F C 0.608 176.395 175.800 -0.021 0.000 1.122 112 F CA -1.052 56.931 58.000 -0.028 0.000 1.120 112 F CB 0.484 39.464 39.000 -0.034 0.000 1.142 112 F HN 0.522 nan 8.300 nan 0.000 0.483 113 E N 3.095 123.394 120.200 0.164 0.000 2.331 113 E HA 0.115 4.465 4.350 0.000 0.000 0.272 113 E C -0.009 176.624 176.600 0.056 0.000 1.036 113 E CA -0.478 55.967 56.400 0.074 0.000 0.864 113 E CB 0.461 30.183 29.700 0.036 0.000 1.035 113 E HN 0.425 nan 8.360 nan 0.000 0.408 114 N N 1.433 120.148 118.700 0.025 0.000 2.686 114 N HA -0.183 4.557 4.740 0.000 0.000 0.261 114 N C 0.723 176.267 175.510 0.056 0.000 1.001 114 N CA 0.253 53.319 53.050 0.027 0.000 0.764 114 N CB -1.043 37.448 38.487 0.007 0.000 0.898 114 N HN 0.270 nan 8.380 nan 0.000 0.544 115 V N -0.762 119.201 119.914 0.082 0.000 2.392 115 V HA -0.156 3.965 4.120 0.000 0.000 0.249 115 V C 1.542 177.678 176.094 0.070 0.000 1.059 115 V CA 1.672 64.026 62.300 0.091 0.000 1.051 115 V CB -0.074 31.819 31.823 0.118 0.000 0.658 115 V HN 0.376 nan 8.190 nan 0.000 0.455 116 L N -0.685 120.584 121.223 0.076 0.000 2.303 116 L HA 0.500 4.840 4.340 0.000 0.000 0.266 116 L C -0.020 176.898 176.870 0.079 0.000 1.011 116 L CA -1.016 53.865 54.840 0.069 0.000 0.818 116 L CB 1.400 43.509 42.059 0.084 0.000 1.326 116 L HN -0.068 nan 8.230 nan 0.000 0.435 117 E N 0.638 120.887 120.200 0.082 0.000 2.729 117 E HA -0.111 4.239 4.350 0.000 0.000 0.246 117 E C -0.308 176.423 176.600 0.219 0.000 0.984 117 E CA 0.781 57.263 56.400 0.137 0.000 0.951 117 E CB -0.253 29.514 29.700 0.112 0.000 0.914 117 E HN 0.522 nan 8.360 nan 0.000 0.509 118 H N 0.824 119.906 119.070 0.021 0.000 2.899 118 H HA -0.220 4.336 4.556 0.000 0.000 0.282 118 H C -1.001 174.341 175.328 0.022 0.000 1.198 118 H CA 0.973 57.032 56.048 0.018 0.000 1.140 118 H CB -1.467 28.301 29.762 0.011 0.000 1.317 118 H HN 0.285 nan 8.280 nan 0.000 0.375 119 L N 0.822 122.099 121.223 0.090 0.000 2.427 119 L HA 0.528 4.868 4.340 0.000 0.000 0.264 119 L C -0.408 176.485 176.870 0.038 0.000 0.989 119 L CA -0.136 54.740 54.840 0.061 0.000 0.865 119 L CB 1.573 43.691 42.059 0.099 0.000 1.209 119 L HN 0.100 nan 8.230 nan 0.000 0.430 120 S N 2.787 118.493 115.700 0.011 0.000 2.585 120 S HA 0.731 5.201 4.470 0.000 0.000 0.277 120 S C -0.532 174.067 174.600 -0.002 0.000 1.241 120 S CA -0.525 57.685 58.200 0.017 0.000 1.041 120 S CB 1.754 64.954 63.200 0.000 0.000 0.987 120 S HN 0.350 nan 8.310 nan 0.000 0.512 121 V N 3.949 123.861 119.914 -0.004 0.000 2.384 121 V HA 0.379 4.499 4.120 0.000 0.000 0.287 121 V C -0.309 175.683 176.094 -0.171 0.000 1.020 121 V CA -0.642 61.606 62.300 -0.086 0.000 0.850 121 V CB 1.332 33.088 31.823 -0.112 0.000 0.987 121 V HN 0.837 nan 8.190 nan 0.000 0.436 122 M N 5.832 125.341 119.600 -0.150 0.000 2.094 122 M HA 0.397 4.877 4.480 0.000 0.000 0.348 122 M C -0.083 176.082 176.300 -0.225 0.000 1.267 122 M CA -0.049 55.147 55.300 -0.174 0.000 1.125 122 M CB 0.148 32.689 32.600 -0.098 0.000 1.527 122 M HN 0.514 nan 8.290 nan 0.000 0.447 123 N N 4.784 123.277 118.700 -0.344 0.000 2.482 123 N HA 0.349 5.089 4.740 0.000 0.000 0.242 123 N C -1.058 174.329 175.510 -0.204 0.000 1.100 123 N CA -0.031 52.830 53.050 -0.315 0.000 0.946 123 N CB 0.716 38.902 38.487 -0.502 0.000 1.227 123 N HN 0.741 nan 8.380 nan 0.000 0.508 124 A N 2.422 125.153 122.820 -0.149 0.000 2.260 124 A HA 0.424 4.744 4.320 0.000 0.000 0.308 124 A C 0.102 177.636 177.584 -0.082 0.000 1.254 124 A CA -0.593 51.367 52.037 -0.128 0.000 0.874 124 A CB 0.678 19.582 19.000 -0.160 0.000 1.153 124 A HN 0.346 nan 8.150 nan 0.000 0.527 125 V N 3.691 123.578 119.914 -0.046 0.000 2.311 125 V HA 0.506 4.626 4.120 0.000 0.000 0.275 125 V C 1.060 177.187 176.094 0.054 0.000 1.022 125 V CA -0.106 62.219 62.300 0.041 0.000 0.830 125 V CB 0.880 32.728 31.823 0.041 0.000 1.012 125 V HN 1.065 nan 8.190 nan 0.000 0.452 126 G N 6.332 115.221 108.800 0.148 0.000 2.537 126 G HA2 0.556 4.516 3.960 0.000 0.000 0.273 126 G HA3 0.556 4.516 3.960 0.000 0.000 0.273 126 G C -2.494 172.473 174.900 0.113 0.000 1.189 126 G CA -1.116 44.057 45.100 0.123 0.000 0.881 126 G HN 0.525 nan 8.290 nan 0.000 0.535 127 P HA 0.241 nan 4.420 nan 0.000 0.274 127 P C -0.466 176.757 177.300 -0.129 0.000 1.246 127 P CA -0.376 62.675 63.100 -0.081 0.000 0.795 127 P CB 1.214 32.887 31.700 -0.045 0.000 1.006 128 R N 0.574 120.922 120.500 -0.253 0.000 2.536 128 R HA 0.279 4.619 4.340 0.000 0.000 0.279 128 R C 0.518 176.772 176.300 -0.076 0.000 1.001 128 R CA -0.790 55.178 56.100 -0.220 0.000 1.027 128 R CB 0.218 30.314 30.300 -0.341 0.000 1.096 128 R HN 0.424 nan 8.270 nan 0.000 0.502 129 N N 0.725 119.416 118.700 -0.016 0.000 2.365 129 N HA -0.028 4.712 4.740 0.000 0.000 0.265 129 N C 0.762 176.258 175.510 -0.024 0.000 1.288 129 N CA 1.965 55.012 53.050 -0.004 0.000 0.869 129 N CB 0.432 38.928 38.487 0.014 0.000 1.071 129 N HN 0.753 nan 8.380 nan 0.000 0.480 130 G N 2.272 111.058 108.800 -0.023 0.000 2.213 130 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 130 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 130 G C -0.020 174.858 174.900 -0.037 0.000 0.992 130 G CA 0.099 45.182 45.100 -0.027 0.000 0.632 130 G HN 0.650 nan 8.290 nan 0.000 0.511 131 D N 1.199 121.569 120.400 -0.050 0.000 2.352 131 D HA 0.485 5.125 4.640 0.000 0.000 0.238 131 D C 1.303 177.583 176.300 -0.035 0.000 1.286 131 D CA 0.797 54.765 54.000 -0.054 0.000 0.923 131 D CB 0.815 41.572 40.800 -0.073 0.000 1.146 131 D HN 0.621 nan 8.370 nan 0.000 0.471 132 S N -0.430 115.251 115.700 -0.031 0.000 2.617 132 S HA 0.365 4.835 4.470 0.000 0.000 0.269 132 S C 0.257 174.845 174.600 -0.019 0.000 1.292 132 S CA -0.805 57.383 58.200 -0.021 0.000 1.010 132 S CB 1.018 64.207 63.200 -0.018 0.000 0.944 132 S HN 0.494 nan 8.310 nan 0.000 0.536 133 R N 0.035 120.528 120.500 -0.011 0.000 3.416 133 R HA -0.131 4.209 4.340 0.000 0.000 0.263 133 R C 0.727 177.024 176.300 -0.006 0.000 1.053 133 R CA 0.558 56.654 56.100 -0.006 0.000 0.705 133 R CB -2.444 27.852 30.300 -0.007 0.000 1.124 133 R HN 0.556 nan 8.270 nan 0.000 0.444 134 V N 0.201 120.111 119.914 -0.006 0.000 2.287 134 V HA -0.324 3.796 4.120 0.000 0.000 0.248 134 V C 2.499 178.598 176.094 0.010 0.000 1.053 134 V CA 2.435 64.733 62.300 -0.003 0.000 1.027 134 V CB -0.310 31.513 31.823 -0.000 0.000 0.646 134 V HN 0.578 nan 8.190 nan 0.000 0.447 135 E N 0.200 120.409 120.200 0.015 0.000 2.072 135 E HA -0.151 4.199 4.350 0.000 0.000 0.191 135 E C 2.256 178.874 176.600 0.031 0.000 0.985 135 E CA 1.394 57.810 56.400 0.027 0.000 0.801 135 E CB -0.489 29.226 29.700 0.025 0.000 0.750 135 E HN 0.543 nan 8.360 nan 0.000 0.452 136 G N 0.950 109.762 108.800 0.020 0.000 2.408 136 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 136 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 136 G C 1.530 176.439 174.900 0.014 0.000 1.150 136 G CA 0.794 45.906 45.100 0.019 0.000 0.776 136 G HN 0.178 nan 8.290 nan 0.000 0.542 137 K N -0.297 120.105 120.400 0.003 0.000 2.026 137 K HA 0.095 4.415 4.320 0.000 0.000 0.208 137 K C 2.455 179.041 176.600 -0.023 0.000 1.048 137 K CA 0.726 57.007 56.287 -0.011 0.000 0.929 137 K CB -0.288 32.200 32.500 -0.019 0.000 0.713 137 K HN 0.224 nan 8.250 nan 0.000 0.439 138 L N 0.432 121.650 121.223 -0.009 0.000 2.027 138 L HA -0.243 4.097 4.340 0.000 0.000 0.206 138 L C 2.517 179.401 176.870 0.025 0.000 1.074 138 L CA 1.049 55.873 54.840 -0.028 0.000 0.745 138 L CB -0.278 41.810 42.059 0.048 0.000 0.898 138 L HN 0.375 nan 8.230 nan 0.000 0.433 139 c N -0.457 118.203 118.600 0.100 0.000 2.425 139 c HA -0.172 4.398 4.570 0.000 0.000 0.277 139 c C 2.532 176.680 174.090 0.097 0.000 1.280 139 c CA 1.298 57.719 56.329 0.153 0.000 1.744 139 c CB -1.202 41.368 42.510 0.100 0.000 1.989 139 c HN 0.590 nan 8.230 nan 0.000 0.491 140 N N 0.603 119.325 118.700 0.036 0.000 2.166 140 N HA -0.113 4.627 4.740 0.000 0.000 0.186 140 N C 1.475 176.975 175.510 -0.017 0.000 1.019 140 N CA 1.301 54.359 53.050 0.014 0.000 0.856 140 N CB -0.113 38.375 38.487 0.001 0.000 0.993 140 N HN 0.282 nan 8.380 nan 0.000 0.426 141 V N 0.031 119.895 119.914 -0.084 0.000 2.287 141 V HA -0.265 3.855 4.120 0.000 0.000 0.248 141 V C 1.603 177.603 176.094 -0.156 0.000 1.053 141 V CA 1.639 63.837 62.300 -0.171 0.000 1.027 141 V CB -0.863 30.772 31.823 -0.314 0.000 0.646 141 V HN 0.351 nan 8.190 nan 0.000 0.447 142 Y N 0.476 120.767 120.300 -0.016 0.000 2.274 142 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 142 Y C 2.474 178.366 175.900 -0.013 0.000 1.145 142 Y CA 1.796 59.885 58.100 -0.019 0.000 1.203 142 Y CB -0.553 37.897 38.460 -0.017 0.000 0.984 142 Y HN 0.220 nan 8.280 nan 0.000 0.533 143 K N 0.109 120.586 120.400 0.128 0.000 2.026 143 K HA -0.165 4.155 4.320 0.000 0.000 0.208 143 K C 2.308 178.934 176.600 0.044 0.000 1.048 143 K CA 1.237 57.569 56.287 0.074 0.000 0.929 143 K CB -0.288 32.244 32.500 0.053 0.000 0.713 143 K HN 0.221 nan 8.250 nan 0.000 0.439 144 A N 0.956 123.788 122.820 0.020 0.000 1.930 144 A HA -0.103 4.217 4.320 0.000 0.000 0.217 144 A C 2.062 179.649 177.584 0.005 0.000 1.175 144 A CA 1.334 53.374 52.037 0.004 0.000 0.627 144 A CB -0.512 18.477 19.000 -0.018 0.000 0.815 144 A HN 0.347 nan 8.150 nan 0.000 0.443 145 I N -0.260 120.318 120.570 0.012 0.000 2.252 145 I HA -0.250 3.920 4.170 0.000 0.000 0.245 145 I C 2.862 178.999 176.117 0.032 0.000 1.102 145 I CA 1.041 62.353 61.300 0.019 0.000 1.385 145 I CB -0.227 37.802 38.000 0.049 0.000 1.064 145 I HN 0.337 nan 8.210 nan 0.000 0.414 146 A N 0.516 123.365 122.820 0.050 0.000 2.067 146 A HA -0.172 4.148 4.320 0.000 0.000 0.219 146 A C 2.148 179.745 177.584 0.023 0.000 1.158 146 A CA 1.287 53.346 52.037 0.037 0.000 0.661 146 A CB -0.404 18.622 19.000 0.044 0.000 0.801 146 A HN 0.353 nan 8.150 nan 0.000 0.452 147 K N -0.822 119.590 120.400 0.020 0.000 2.432 147 K HA 0.051 4.371 4.320 0.000 0.000 0.196 147 K C 0.279 176.885 176.600 0.010 0.000 1.038 147 K CA -0.063 56.233 56.287 0.015 0.000 0.986 147 K CB -0.378 32.131 32.500 0.015 0.000 0.782 147 K HN 0.501 nan 8.250 nan 0.000 0.485 148 C N 2.200 121.504 119.300 0.007 0.000 2.705 148 C HA 0.084 4.544 4.460 0.000 0.000 0.382 148 C C 0.521 175.512 174.990 0.001 0.000 1.322 148 C CA -0.763 58.256 59.018 0.001 0.000 2.290 148 C CB 0.080 27.817 27.740 -0.004 0.000 2.650 148 C HN 0.365 nan 8.230 nan 0.000 0.695 149 D N 0.004 120.402 120.400 -0.003 0.000 2.193 149 D HA 0.570 5.210 4.640 0.000 0.000 0.249 149 D C 0.533 176.830 176.300 -0.006 0.000 1.034 149 D CA 1.147 55.144 54.000 -0.004 0.000 0.902 149 D CB 1.401 42.196 40.800 -0.008 0.000 1.182 149 D HN 1.043 nan 8.370 nan 0.000 0.436 150 G N 1.275 110.075 108.800 -0.001 0.000 2.615 150 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 150 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 150 G C -0.365 174.536 174.900 0.001 0.000 1.339 150 G CA -0.568 44.533 45.100 0.002 0.000 0.884 150 G HN 0.598 nan 8.290 nan 0.000 0.559 151 K N 0.204 120.605 120.400 0.001 0.000 2.312 151 K HA 0.560 4.880 4.320 0.000 0.000 0.287 151 K C 0.130 176.723 176.600 -0.011 0.000 1.062 151 K CA -0.358 55.926 56.287 -0.005 0.000 0.934 151 K CB 0.034 32.531 32.500 -0.006 0.000 1.027 151 K HN 0.419 nan 8.250 nan 0.000 0.478 152 I N 5.333 125.897 120.570 -0.010 0.000 2.377 152 I HA 0.249 4.419 4.170 0.000 0.000 0.293 152 I C -0.815 175.301 176.117 -0.001 0.000 0.987 152 I CA -1.160 60.136 61.300 -0.006 0.000 1.185 152 I CB 1.448 39.448 38.000 -0.000 0.000 1.341 152 I HN 0.473 nan 8.210 nan 0.000 0.455 153 L N 6.302 127.532 121.223 0.012 0.000 2.325 153 L HA 0.666 5.006 4.340 0.000 0.000 0.281 153 L C -0.488 176.482 176.870 0.167 0.000 1.004 153 L CA 0.261 55.140 54.840 0.064 0.000 0.823 153 L CB 1.769 43.817 42.059 -0.017 0.000 1.236 153 L HN 0.636 nan 8.230 nan 0.000 0.415 154 T N 6.189 120.863 114.554 0.200 0.000 2.916 154 T HA 0.729 5.079 4.350 0.000 0.000 0.305 154 T C -2.954 171.582 174.700 -0.274 0.000 1.119 154 T CA -1.478 60.671 62.100 0.081 0.000 1.008 154 T CB 1.964 70.851 68.868 0.032 0.000 1.129 154 T HN 0.502 nan 8.240 nan 0.000 0.480 155 P HA 0.416 nan 4.420 nan 0.000 0.282 155 P C -0.680 176.412 177.300 -0.347 0.000 1.287 155 P CA -0.695 61.847 63.100 -0.931 0.000 0.792 155 P CB 0.772 31.961 31.700 -0.851 0.000 1.163 156 L N 0.793 121.855 121.223 -0.270 0.000 2.315 156 L HA 0.226 4.566 4.340 0.000 0.000 0.283 156 L C 0.734 177.563 176.870 -0.068 0.000 1.089 156 L CA -0.775 54.037 54.840 -0.046 0.000 0.833 156 L CB -0.138 41.899 42.059 -0.037 0.000 1.170 156 L HN 0.181 nan 8.230 nan 0.000 0.442 157 I N 2.902 123.461 120.570 -0.018 0.000 2.692 157 I HA -0.031 4.139 4.170 0.000 0.000 0.284 157 I C 1.372 177.452 176.117 -0.063 0.000 1.159 157 I CA 0.646 61.863 61.300 -0.137 0.000 1.423 157 I CB 1.000 38.815 38.000 -0.308 0.000 1.380 157 I HN 0.846 nan 8.210 nan 0.000 0.580 158 S N 1.886 117.541 115.700 -0.075 0.000 2.857 158 S HA -0.108 4.362 4.470 0.000 0.000 0.268 158 S C 0.147 174.761 174.600 0.024 0.000 1.297 158 S CA 0.496 58.735 58.200 0.064 0.000 1.280 158 S CB -1.321 61.976 63.200 0.161 0.000 1.562 158 S HN 0.435 nan 8.310 nan 0.000 0.661 159 V N 1.140 121.020 119.914 -0.057 0.000 2.567 159 V HA 0.696 4.816 4.120 0.000 0.000 0.289 159 V C 1.324 177.374 176.094 -0.074 0.000 1.049 159 V CA 0.788 63.060 62.300 -0.047 0.000 0.969 159 V CB 0.858 32.643 31.823 -0.063 0.000 0.995 159 V HN 1.000 nan 8.190 nan 0.000 0.471 160 G N 4.305 113.085 108.800 -0.033 0.000 2.936 160 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 160 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 160 G C 0.654 175.557 174.900 0.004 0.000 1.403 160 G CA 0.407 45.490 45.100 -0.029 0.000 1.011 160 G HN 1.236 nan 8.290 nan 0.000 0.568 161 I N -1.644 118.913 120.570 -0.022 0.000 2.614 161 I HA 0.272 4.442 4.170 0.000 0.000 0.258 161 I C 2.189 178.459 176.117 0.256 0.000 1.189 161 I CA 1.714 63.056 61.300 0.069 0.000 1.462 161 I CB -0.310 37.723 38.000 0.054 0.000 1.092 161 I HN 0.186 nan 8.210 nan 0.000 0.442 162 F N 1.936 121.877 119.950 -0.014 0.000 2.780 162 F HA 0.199 4.726 4.527 0.000 0.000 0.299 162 F C 1.333 177.123 175.800 -0.017 0.000 1.146 162 F CA -0.317 57.672 58.000 -0.018 0.000 1.428 162 F CB -0.983 38.000 39.000 -0.028 0.000 1.115 162 F HN 0.186 nan 8.300 nan 0.000 0.583 163 K N -0.783 119.715 120.400 0.163 0.000 3.274 163 K HA -0.172 4.148 4.320 0.000 0.000 0.300 163 K C -0.133 176.503 176.600 0.059 0.000 1.230 163 K CA 0.234 56.570 56.287 0.082 0.000 0.884 163 K CB -1.923 30.615 32.500 0.063 0.000 1.242 163 K HN 0.005 nan 8.250 nan 0.000 0.467 164 V N 2.277 122.235 119.914 0.073 0.000 2.614 164 V HA 0.050 4.170 4.120 0.000 0.000 0.291 164 V C 0.926 177.031 176.094 0.019 0.000 1.049 164 V CA -0.382 61.944 62.300 0.044 0.000 1.038 164 V CB 1.211 33.068 31.823 0.057 0.000 0.980 164 V HN 0.037 nan 8.190 nan 0.000 0.481 165 K N 3.825 124.228 120.400 0.004 0.000 2.489 165 K HA 0.032 4.352 4.320 0.000 0.000 0.278 165 K C 1.075 177.654 176.600 -0.034 0.000 1.000 165 K CA 0.201 56.480 56.287 -0.014 0.000 1.012 165 K CB 0.468 32.958 32.500 -0.017 0.000 0.903 165 K HN 0.627 nan 8.250 nan 0.000 0.485 166 L N 2.938 124.131 121.223 -0.051 0.000 2.021 166 L HA -0.330 4.011 4.340 0.000 0.000 0.215 166 L C 1.621 178.405 176.870 -0.143 0.000 1.074 166 L CA 1.870 56.659 54.840 -0.084 0.000 0.760 166 L CB -0.003 42.004 42.059 -0.088 0.000 0.889 166 L HN 0.640 nan 8.230 nan 0.000 0.433 167 E N -0.968 119.138 120.200 -0.157 0.000 2.204 167 E HA -0.180 4.170 4.350 0.000 0.000 0.195 167 E C 2.064 178.554 176.600 -0.183 0.000 0.990 167 E CA 1.284 57.535 56.400 -0.248 0.000 0.821 167 E CB -0.178 29.446 29.700 -0.126 0.000 0.750 167 E HN 0.392 nan 8.360 nan 0.000 0.477 168 V N 0.152 120.014 119.914 -0.087 0.000 2.307 168 V HA -0.261 3.859 4.120 0.000 0.000 0.245 168 V C 2.314 178.390 176.094 -0.029 0.000 1.045 168 V CA 1.937 64.212 62.300 -0.042 0.000 1.024 168 V CB -0.579 31.239 31.823 -0.008 0.000 0.651 168 V HN 0.295 nan 8.190 nan 0.000 0.449 169 S N -0.315 115.379 115.700 -0.010 0.000 2.368 169 S HA -0.178 4.292 4.470 0.000 0.000 0.225 169 S C 1.933 176.513 174.600 -0.033 0.000 1.030 169 S CA 1.880 60.128 58.200 0.079 0.000 0.999 169 S CB -0.353 62.907 63.200 0.100 0.000 0.844 169 S HN 0.420 nan 8.310 nan 0.000 0.459 170 L N 1.845 122.961 121.223 -0.178 0.000 2.046 170 L HA -0.069 4.271 4.340 0.000 0.000 0.208 170 L C 2.344 179.016 176.870 -0.329 0.000 1.077 170 L CA 1.910 56.563 54.840 -0.312 0.000 0.747 170 L CB -0.963 40.778 42.059 -0.531 0.000 0.896 170 L HN 0.368 nan 8.230 nan 0.000 0.432 171 Q N -1.507 118.114 119.800 -0.298 0.000 2.096 171 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 171 Q C 2.443 178.396 176.000 -0.078 0.000 0.982 171 Q CA 2.015 57.732 55.803 -0.143 0.000 0.850 171 Q CB -0.556 28.149 28.738 -0.055 0.000 0.901 171 Q HN 0.607 nan 8.270 nan 0.000 0.422 172 c N 0.528 119.094 118.600 -0.056 0.000 2.429 172 c HA -0.136 4.434 4.570 0.000 0.000 0.277 172 c C 2.659 176.666 174.090 -0.138 0.000 1.262 172 c CA 0.623 56.956 56.329 0.008 0.000 1.733 172 c CB -1.003 41.613 42.510 0.176 0.000 2.010 172 c HN 0.557 nan 8.230 nan 0.000 0.483 173 L N 0.092 121.018 121.223 -0.496 0.000 1.994 173 L HA -0.158 4.182 4.340 0.000 0.000 0.208 173 L C 2.403 179.093 176.870 -0.301 0.000 1.071 173 L CA 1.792 56.128 54.840 -0.840 0.000 0.745 173 L CB -0.404 41.023 42.059 -1.053 0.000 0.892 173 L HN 0.334 nan 8.230 nan 0.000 0.431 174 L N 0.114 121.246 121.223 -0.152 0.000 2.046 174 L HA -0.250 4.090 4.340 0.000 0.000 0.208 174 L C 2.759 179.640 176.870 0.018 0.000 1.077 174 L CA 1.728 56.573 54.840 0.008 0.000 0.747 174 L CB -0.642 41.483 42.059 0.111 0.000 0.896 174 L HN 0.361 nan 8.230 nan 0.000 0.432 175 K N -0.504 119.898 120.400 0.004 0.000 2.155 175 K HA -0.109 4.211 4.320 0.000 0.000 0.203 175 K C 1.737 178.350 176.600 0.020 0.000 1.052 175 K CA 1.592 57.894 56.287 0.025 0.000 0.948 175 K CB 0.126 32.643 32.500 0.029 0.000 0.728 175 K HN 0.237 nan 8.250 nan 0.000 0.448 176 T N 0.275 114.833 114.554 0.006 0.000 2.983 176 T HA 0.067 4.417 4.350 0.000 0.000 0.250 176 T C 0.554 175.267 174.700 0.021 0.000 1.037 176 T CA 0.353 62.471 62.100 0.029 0.000 1.142 176 T CB 0.407 69.319 68.868 0.073 0.000 0.876 176 T HN -0.068 nan 8.240 nan 0.000 0.455 177 V N 3.940 123.849 119.914 -0.008 0.000 2.174 177 V HA 0.203 4.323 4.120 0.000 0.000 0.259 177 V C 1.496 177.589 176.094 -0.002 0.000 1.261 177 V CA -0.003 62.294 62.300 -0.006 0.000 1.137 177 V CB -0.443 31.362 31.823 -0.031 0.000 1.290 177 V HN 0.599 nan 8.190 nan 0.000 0.486 178 T N -2.103 112.458 114.554 0.012 0.000 3.037 178 T HA 0.083 4.433 4.350 0.000 0.000 0.252 178 T C 0.654 175.364 174.700 0.016 0.000 1.073 178 T CA 0.543 62.655 62.100 0.020 0.000 1.091 178 T CB 0.190 69.073 68.868 0.025 0.000 0.935 178 T HN 0.463 nan 8.240 nan 0.000 0.488 179 D N 0.463 120.870 120.400 0.011 0.000 2.945 179 D HA 0.345 4.986 4.640 0.000 0.000 0.340 179 D C -0.691 175.611 176.300 0.004 0.000 1.240 179 D CA -0.474 53.531 54.000 0.008 0.000 0.749 179 D CB 0.510 41.316 40.800 0.010 0.000 1.217 179 D HN 0.170 nan 8.370 nan 0.000 0.514 180 R N 0.799 121.298 120.500 -0.002 0.000 2.522 180 R HA 0.357 4.697 4.340 0.000 0.000 0.283 180 R C -1.485 174.806 176.300 -0.015 0.000 1.074 180 R CA -0.545 55.553 56.100 -0.005 0.000 0.925 180 R CB 0.697 30.997 30.300 -0.001 0.000 1.205 180 R HN -0.153 nan 8.270 nan 0.000 0.436 181 D N 3.098 123.490 120.400 -0.013 0.000 2.493 181 D HA 0.173 4.813 4.640 0.000 0.000 0.240 181 D C -0.575 175.708 176.300 -0.029 0.000 1.142 181 D CA 0.645 54.633 54.000 -0.020 0.000 0.872 181 D CB 0.680 41.474 40.800 -0.010 0.000 1.173 181 D HN 0.346 nan 8.370 nan 0.000 0.467 182 L N 2.900 124.091 121.223 -0.054 0.000 2.472 182 L HA 0.352 4.692 4.340 0.000 0.000 0.260 182 L C -1.481 175.331 176.870 -0.096 0.000 0.963 182 L CA -0.599 54.198 54.840 -0.071 0.000 0.829 182 L CB 1.982 43.982 42.059 -0.098 0.000 1.348 182 L HN 0.195 nan 8.230 nan 0.000 0.408 183 N N 3.785 122.456 118.700 -0.048 0.000 2.392 183 N HA 0.577 5.317 4.740 0.000 0.000 0.283 183 N C -1.352 174.157 175.510 -0.001 0.000 1.003 183 N CA -0.388 52.671 53.050 0.014 0.000 0.892 183 N CB 2.640 41.166 38.487 0.065 0.000 1.193 183 N HN 0.320 nan 8.380 nan 0.000 0.487 184 V N 2.926 122.787 119.914 -0.088 0.000 2.555 184 V HA 0.580 4.700 4.120 0.000 0.000 0.302 184 V C -0.441 175.754 176.094 0.169 0.000 1.038 184 V CA -0.820 61.420 62.300 -0.099 0.000 0.887 184 V CB 0.913 32.487 31.823 -0.414 0.000 0.991 184 V HN 0.574 nan 8.190 nan 0.000 0.434 185 F N 4.117 124.108 119.950 0.069 0.000 2.577 185 F HA 0.977 5.504 4.527 0.000 0.000 0.318 185 F C -0.504 175.351 175.800 0.090 0.000 1.065 185 F CA -1.150 56.938 58.000 0.146 0.000 0.929 185 F CB 1.769 40.831 39.000 0.104 0.000 1.237 185 F HN 0.403 nan 8.300 nan 0.000 0.468 186 V N -0.136 119.965 119.914 0.311 0.000 3.102 186 V HA 0.497 4.617 4.120 0.000 0.000 0.312 186 V C -0.965 175.314 176.094 0.308 0.000 1.135 186 V CA -0.601 61.763 62.300 0.107 0.000 1.022 186 V CB 1.647 33.561 31.823 0.152 0.000 1.056 186 V HN 0.926 nan 8.190 nan 0.000 0.436 187 Y N 0.749 121.176 120.300 0.211 0.000 2.396 187 Y HA 0.265 4.815 4.550 0.000 0.000 0.292 187 Y C 1.843 177.803 175.900 0.100 0.000 1.128 187 Y CA 0.631 58.834 58.100 0.172 0.000 1.194 187 Y CB -0.426 38.117 38.460 0.138 0.000 1.124 187 Y HN 0.889 nan 8.280 nan 0.000 0.543 188 T N -1.766 112.919 114.554 0.218 0.000 2.922 188 T HA 0.172 4.522 4.350 0.000 0.000 0.285 188 T C 0.653 175.374 174.700 0.036 0.000 1.005 188 T CA -0.570 61.599 62.100 0.115 0.000 1.061 188 T CB 1.542 70.461 68.868 0.085 0.000 1.007 188 T HN -0.031 nan 8.240 nan 0.000 0.502 189 D N 0.614 121.018 120.400 0.008 0.000 2.133 189 D HA -0.157 4.483 4.640 0.000 0.000 0.192 189 D C 1.903 178.162 176.300 -0.068 0.000 1.001 189 D CA 1.542 55.514 54.000 -0.047 0.000 0.844 189 D CB -0.196 40.587 40.800 -0.029 0.000 0.944 189 D HN 0.688 nan 8.370 nan 0.000 0.447 190 Q N 0.827 120.606 119.800 -0.035 0.000 2.167 190 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 190 Q C 1.728 177.697 176.000 -0.050 0.000 0.970 190 Q CA 1.301 57.080 55.803 -0.039 0.000 0.855 190 Q CB -0.101 28.625 28.738 -0.020 0.000 0.911 190 Q HN 0.366 nan 8.270 nan 0.000 0.438 191 E N -0.300 119.878 120.200 -0.036 0.000 2.072 191 E HA -0.197 4.153 4.350 0.000 0.000 0.191 191 E C 1.982 178.542 176.600 -0.066 0.000 0.985 191 E CA 0.956 57.336 56.400 -0.033 0.000 0.801 191 E CB -0.186 29.515 29.700 0.002 0.000 0.750 191 E HN 0.296 nan 8.360 nan 0.000 0.452 192 R N 0.975 121.378 120.500 -0.162 0.000 2.083 192 R HA -0.159 4.181 4.340 0.000 0.000 0.237 192 R C 2.211 178.319 176.300 -0.321 0.000 1.137 192 R CA 1.456 57.278 56.100 -0.464 0.000 0.951 192 R CB -0.318 29.507 30.300 -0.792 0.000 0.851 192 R HN 0.037 nan 8.270 nan 0.000 0.434 193 V N 0.840 120.632 119.914 -0.203 0.000 2.343 193 V HA -0.245 3.875 4.120 0.000 0.000 0.247 193 V C 2.285 178.334 176.094 -0.075 0.000 1.051 193 V CA 2.377 64.607 62.300 -0.117 0.000 1.036 193 V CB -0.621 31.154 31.823 -0.081 0.000 0.654 193 V HN 0.518 nan 8.190 nan 0.000 0.451 194 T N 0.214 114.725 114.554 -0.071 0.000 2.720 194 T HA -0.148 4.202 4.350 0.000 0.000 0.268 194 T C 1.801 176.456 174.700 -0.075 0.000 1.037 194 T CA 1.832 63.896 62.100 -0.060 0.000 1.144 194 T CB -0.280 68.552 68.868 -0.061 0.000 0.864 194 T HN 0.356 nan 8.240 nan 0.000 0.444 195 I N 0.795 121.316 120.570 -0.082 0.000 2.202 195 I HA -0.149 4.021 4.170 0.000 0.000 0.242 195 I C 2.639 178.705 176.117 -0.085 0.000 1.091 195 I CA 1.366 62.586 61.300 -0.134 0.000 1.368 195 I CB -0.365 37.619 38.000 -0.026 0.000 1.058 195 I HN 0.298 nan 8.210 nan 0.000 0.410 196 E N 0.778 120.982 120.200 0.006 0.000 2.085 196 E HA -0.230 4.120 4.350 0.000 0.000 0.194 196 E C 1.891 178.485 176.600 -0.010 0.000 0.994 196 E CA 1.332 57.747 56.400 0.025 0.000 0.801 196 E CB -0.144 29.594 29.700 0.063 0.000 0.743 196 E HN 0.426 nan 8.360 nan 0.000 0.453 197 N N 0.349 119.036 118.700 -0.023 0.000 2.166 197 N HA -0.162 4.578 4.740 0.000 0.000 0.186 197 N C 1.502 176.974 175.510 -0.063 0.000 1.019 197 N CA 0.760 53.791 53.050 -0.031 0.000 0.856 197 N CB -0.376 38.094 38.487 -0.028 0.000 0.993 197 N HN 0.145 nan 8.380 nan 0.000 0.426 198 F N 0.436 120.225 119.950 -0.268 0.000 2.102 198 F HA -0.135 4.392 4.527 0.000 0.000 0.298 198 F C 1.702 177.249 175.800 -0.421 0.000 1.105 198 F CA 1.346 59.112 58.000 -0.389 0.000 1.239 198 F CB -0.262 38.386 39.000 -0.586 0.000 0.991 198 F HN -0.115 nan 8.300 nan 0.000 0.474 199 F N 0.659 120.489 119.950 -0.200 0.000 2.234 199 F HA -0.085 4.442 4.527 0.000 0.000 0.296 199 F C 2.203 177.881 175.800 -0.204 0.000 1.089 199 F CA 0.998 58.808 58.000 -0.315 0.000 1.343 199 F CB -1.152 37.453 39.000 -0.659 0.000 1.040 199 F HN -0.037 nan 8.300 nan 0.000 0.498 200 N N -0.113 118.598 118.700 0.018 0.000 2.309 200 N HA 0.100 4.840 4.740 0.000 0.000 0.182 200 N C 1.180 176.676 175.510 -0.023 0.000 1.018 200 N CA 1.260 54.334 53.050 0.039 0.000 0.876 200 N CB -0.391 38.120 38.487 0.040 0.000 0.972 200 N HN 0.337 nan 8.380 nan 0.000 0.434 201 G N 0.000 108.742 108.800 -0.097 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925