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 2z8n_1_A DATA FIRST_RESID 27 DATA SEQUENCE PSTNKHLKNN FNSLHNQMRK MPVSHFKEAL DVPDYSGMRQ SGFFAMSQGF DATA SEQUENCE QLNNHGYDVF IHARRESPQS QGKFAGDKFH ISVLRDMVPQ AFQALSGLLF DATA SEQUENCE SEDSPVDKWK VTDMEKVVQQ ARVSLGAQFT LYIKPDQENS QYSASFLHKT DATA SEQUENCE RQFIECLESR LSENGVISGQ CPESDVHPEN WKYLSYRNEL RSGRDGGEMQ DATA SEQUENCE RQALREEPFY RLMTE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.341 177.300 0.068 0.000 1.155 27 P CA 0.000 63.143 63.100 0.072 0.000 0.800 27 P CB 0.000 31.770 31.700 0.116 0.000 0.726 28 S N 0.607 116.346 115.700 0.064 0.000 2.580 28 S HA 0.132 4.606 4.470 0.007 0.000 0.266 28 S C 1.211 175.862 174.600 0.086 0.000 1.354 28 S CA 0.906 59.136 58.200 0.051 0.000 1.008 28 S CB 0.371 63.597 63.200 0.044 0.000 0.898 28 S HN 0.462 nan 8.310 nan 0.000 0.555 29 T N 1.466 116.052 114.554 0.054 0.000 2.652 29 T HA -0.177 4.177 4.350 0.007 0.000 0.267 29 T C 1.816 176.643 174.700 0.213 0.000 1.039 29 T CA 1.800 63.955 62.100 0.092 0.000 1.153 29 T CB -0.841 68.034 68.868 0.013 0.000 0.863 29 T HN 0.783 nan 8.240 nan 0.000 0.428 30 N N 0.535 119.331 118.700 0.160 0.000 2.084 30 N HA -0.149 4.596 4.740 0.007 0.000 0.190 30 N C 2.078 177.689 175.510 0.169 0.000 1.030 30 N CA 1.141 54.295 53.050 0.175 0.000 0.849 30 N CB -0.084 38.471 38.487 0.113 0.000 1.012 30 N HN 0.336 nan 8.380 nan 0.000 0.423 31 K N 0.335 120.818 120.400 0.138 0.000 2.097 31 K HA -0.225 4.099 4.320 0.007 0.000 0.206 31 K C 2.295 178.982 176.600 0.144 0.000 1.049 31 K CA 1.177 57.535 56.287 0.117 0.000 0.933 31 K CB -0.386 32.170 32.500 0.092 0.000 0.717 31 K HN 0.337 nan 8.250 nan 0.000 0.442 32 H N 1.047 120.180 119.070 0.105 0.000 2.387 32 H HA -0.104 4.457 4.556 0.007 0.000 0.299 32 H C 1.949 177.369 175.328 0.154 0.000 1.090 32 H CA 1.627 57.746 56.048 0.118 0.000 1.332 32 H CB -0.003 29.829 29.762 0.118 0.000 1.386 32 H HN 0.219 nan 8.280 nan 0.000 0.516 33 L N 0.580 121.947 121.223 0.241 0.000 2.056 33 L HA -0.151 4.194 4.340 0.007 0.000 0.207 33 L C 2.890 179.857 176.870 0.161 0.000 1.078 33 L CA 1.611 56.587 54.840 0.226 0.000 0.749 33 L CB -0.381 41.879 42.059 0.336 0.000 0.901 33 L HN 0.221 nan 8.230 nan 0.000 0.433 34 K N 0.391 120.869 120.400 0.129 0.000 2.057 34 K HA -0.172 4.153 4.320 0.007 0.000 0.207 34 K C 1.844 178.486 176.600 0.069 0.000 1.049 34 K CA 1.647 57.986 56.287 0.086 0.000 0.931 34 K CB -0.051 32.481 32.500 0.053 0.000 0.714 34 K HN 0.210 nan 8.250 nan 0.000 0.440 35 N N 0.843 119.561 118.700 0.029 0.000 2.309 35 N HA -0.088 4.656 4.740 0.007 0.000 0.182 35 N C 0.312 175.817 175.510 -0.009 0.000 1.018 35 N CA 0.947 53.999 53.050 0.004 0.000 0.876 35 N CB -0.085 38.394 38.487 -0.014 0.000 0.972 35 N HN 0.361 nan 8.380 nan 0.000 0.434 36 N N -0.102 118.567 118.700 -0.051 0.000 2.282 36 N HA 0.039 4.783 4.740 0.007 0.000 0.240 36 N C 0.728 176.253 175.510 0.026 0.000 1.182 36 N CA -0.276 52.742 53.050 -0.054 0.000 0.874 36 N CB 0.173 38.543 38.487 -0.196 0.000 1.126 36 N HN 0.074 nan 8.380 nan 0.000 0.516 37 F N 3.089 123.017 119.950 -0.036 0.000 2.027 37 F HA -0.228 4.303 4.527 0.006 0.000 0.297 37 F C 1.917 177.724 175.800 0.012 0.000 1.129 37 F CA 1.810 59.805 58.000 -0.008 0.000 1.195 37 F CB -0.248 38.739 39.000 -0.021 0.000 0.960 37 F HN 0.027 nan 8.300 nan 0.000 0.485 38 N N -0.216 118.430 118.700 -0.091 0.000 2.223 38 N HA -0.190 4.554 4.740 0.007 0.000 0.185 38 N C 2.147 177.585 175.510 -0.120 0.000 1.016 38 N CA 1.403 54.337 53.050 -0.193 0.000 0.863 38 N CB -0.644 37.833 38.487 -0.016 0.000 0.983 38 N HN 0.389 nan 8.380 nan 0.000 0.429 39 S N 0.985 116.644 115.700 -0.068 0.000 2.355 39 S HA 0.045 4.519 4.470 0.007 0.000 0.222 39 S C 2.102 176.668 174.600 -0.057 0.000 1.031 39 S CA 0.477 58.652 58.200 -0.042 0.000 0.993 39 S CB -0.180 63.008 63.200 -0.020 0.000 0.859 39 S HN 0.185 nan 8.310 nan 0.000 0.453 40 L N 1.282 122.461 121.223 -0.073 0.000 2.042 40 L HA -0.140 4.204 4.340 0.007 0.000 0.210 40 L C 2.782 179.580 176.870 -0.120 0.000 1.076 40 L CA 1.883 56.688 54.840 -0.059 0.000 0.749 40 L CB -0.930 41.117 42.059 -0.021 0.000 0.893 40 L HN 0.538 nan 8.230 nan 0.000 0.432 41 H N 0.780 119.642 119.070 -0.346 0.000 2.352 41 H HA -0.173 4.387 4.556 0.007 0.000 0.299 41 H C 1.836 177.031 175.328 -0.221 0.000 1.097 41 H CA 1.914 57.736 56.048 -0.377 0.000 1.311 41 H CB 0.142 29.516 29.762 -0.647 0.000 1.377 41 H HN 0.368 nan 8.280 nan 0.000 0.504 42 N N 0.716 119.368 118.700 -0.080 0.000 2.270 42 N HA -0.094 4.650 4.740 0.007 0.000 0.181 42 N C 2.106 177.542 175.510 -0.124 0.000 1.016 42 N CA 0.645 53.644 53.050 -0.085 0.000 0.870 42 N CB -0.192 38.289 38.487 -0.009 0.000 0.979 42 N HN 0.593 nan 8.380 nan 0.000 0.431 43 Q N 0.287 120.023 119.800 -0.106 0.000 2.079 43 Q HA 0.049 4.394 4.340 0.007 0.000 0.200 43 Q C 2.013 177.925 176.000 -0.147 0.000 0.974 43 Q CA 1.031 56.777 55.803 -0.095 0.000 0.840 43 Q CB -0.079 28.630 28.738 -0.049 0.000 0.898 43 Q HN 0.358 nan 8.270 nan 0.000 0.430 44 M N 0.038 119.537 119.600 -0.168 0.000 2.159 44 M HA -0.140 4.344 4.480 0.007 0.000 0.263 44 M C 1.834 177.975 176.300 -0.263 0.000 1.063 44 M CA 1.156 56.339 55.300 -0.195 0.000 1.110 44 M CB -0.033 32.487 32.600 -0.133 0.000 1.374 44 M HN 0.021 nan 8.290 nan 0.000 0.411 45 R N 0.714 121.060 120.500 -0.258 0.000 2.241 45 R HA -0.070 4.274 4.340 0.007 0.000 0.224 45 R C 1.385 177.577 176.300 -0.180 0.000 1.101 45 R CA 1.054 57.021 56.100 -0.221 0.000 0.995 45 R CB -0.462 29.701 30.300 -0.228 0.000 0.870 45 R HN 0.484 nan 8.270 nan 0.000 0.463 46 K N -0.557 119.729 120.400 -0.190 0.000 2.367 46 K HA 0.209 4.534 4.320 0.007 0.000 0.194 46 K C 0.596 177.078 176.600 -0.197 0.000 1.027 46 K CA -0.034 56.160 56.287 -0.155 0.000 1.075 46 K CB 0.354 32.785 32.500 -0.115 0.000 0.845 46 K HN 0.033 nan 8.250 nan 0.000 0.529 47 M N 2.402 121.795 119.600 -0.344 0.000 2.250 47 M HA 0.157 4.642 4.480 0.007 0.000 0.344 47 M C -2.018 174.102 176.300 -0.300 0.000 1.150 47 M CA -1.860 53.179 55.300 -0.434 0.000 1.147 47 M CB 0.416 32.485 32.600 -0.886 0.000 1.498 47 M HN -0.098 nan 8.290 nan 0.000 0.461 48 P HA 0.190 nan 4.420 nan 0.000 0.276 48 P C -0.813 176.513 177.300 0.045 0.000 1.261 48 P CA -0.531 62.547 63.100 -0.038 0.000 0.800 48 P CB 0.492 32.174 31.700 -0.030 0.000 1.066 49 V N 1.081 120.969 119.914 -0.043 0.000 2.720 49 V HA -0.064 4.061 4.120 0.007 0.000 0.307 49 V C 0.945 176.850 176.094 -0.315 0.000 1.071 49 V CA 0.824 63.027 62.300 -0.163 0.000 1.199 49 V CB -0.403 31.254 31.823 -0.277 0.000 0.900 49 V HN 0.545 nan 8.190 nan 0.000 0.494 50 S N 4.763 120.252 115.700 -0.351 0.000 2.513 50 S HA 0.399 4.874 4.470 0.007 0.000 0.276 50 S C -0.283 173.813 174.600 -0.839 0.000 1.254 50 S CA -0.565 57.321 58.200 -0.524 0.000 1.053 50 S CB 0.272 63.164 63.200 -0.514 0.000 0.958 50 S HN 0.707 nan 8.310 nan 0.000 0.491 51 H N 1.770 120.492 119.070 -0.581 0.000 2.457 51 H HA 0.402 4.961 4.556 0.006 0.000 0.335 51 H C -1.116 173.816 175.328 -0.661 0.000 1.115 51 H CA -0.564 55.201 56.048 -0.471 0.000 1.219 51 H CB 0.934 30.578 29.762 -0.196 0.000 1.471 51 H HN 0.500 nan 8.280 nan 0.000 0.491 52 F N 1.721 121.777 119.950 0.176 0.000 2.434 52 F HA 0.210 4.746 4.527 0.015 0.000 0.355 52 F C 0.701 176.570 175.800 0.114 0.000 1.115 52 F CA -0.885 57.200 58.000 0.141 0.000 1.010 52 F CB 1.314 40.416 39.000 0.170 0.000 1.234 52 F HN 0.224 nan 8.300 nan 0.000 0.439 53 K N 3.635 124.171 120.400 0.226 0.000 2.412 53 K HA 0.081 4.405 4.320 0.007 0.000 0.284 53 K C -0.156 176.543 176.600 0.166 0.000 1.046 53 K CA 0.010 56.388 56.287 0.151 0.000 0.999 53 K CB 0.513 33.081 32.500 0.113 0.000 0.941 53 K HN 0.662 nan 8.250 nan 0.000 0.474 54 E N 2.434 122.707 120.200 0.121 0.000 2.259 54 E HA 0.146 4.500 4.350 0.007 0.000 0.281 54 E C -0.626 176.026 176.600 0.086 0.000 1.037 54 E CA -0.563 55.898 56.400 0.101 0.000 0.854 54 E CB 1.271 31.005 29.700 0.057 0.000 1.051 54 E HN 0.652 nan 8.360 nan 0.000 0.409 55 A N 4.259 127.142 122.820 0.106 0.000 2.450 55 A HA 0.116 4.441 4.320 0.007 0.000 0.255 55 A C 0.736 178.341 177.584 0.035 0.000 1.096 55 A CA -0.014 52.077 52.037 0.089 0.000 0.778 55 A CB 0.190 19.275 19.000 0.141 0.000 1.031 55 A HN 0.768 nan 8.150 nan 0.000 0.494 56 L N 1.101 122.335 121.223 0.018 0.000 2.286 56 L HA 0.091 4.436 4.340 0.007 0.000 0.203 56 L C 0.759 177.614 176.870 -0.024 0.000 1.068 56 L CA 0.429 55.268 54.840 -0.001 0.000 0.811 56 L CB -0.069 41.993 42.059 0.005 0.000 0.989 56 L HN 0.753 nan 8.230 nan 0.000 0.467 57 D N 1.616 121.996 120.400 -0.032 0.000 2.558 57 D HA 0.260 4.905 4.640 0.007 0.000 0.221 57 D C -0.511 175.711 176.300 -0.130 0.000 1.143 57 D CA 0.013 53.980 54.000 -0.055 0.000 1.010 57 D CB 0.194 40.973 40.800 -0.034 0.000 1.068 57 D HN -0.023 nan 8.370 nan 0.000 0.511 58 V N 1.016 120.834 119.914 -0.161 0.000 2.823 58 V HA 0.757 4.882 4.120 0.007 0.000 0.312 58 V C -2.390 173.609 176.094 -0.159 0.000 1.072 58 V CA -1.879 60.218 62.300 -0.338 0.000 0.937 58 V CB 1.529 33.092 31.823 -0.434 0.000 1.013 58 V HN 0.172 nan 8.190 nan 0.000 0.430 59 P HA 0.291 nan 4.420 nan 0.000 0.272 59 P C -1.011 176.442 177.300 0.255 0.000 1.230 59 P CA 0.129 63.255 63.100 0.044 0.000 0.788 59 P CB 0.765 32.488 31.700 0.040 0.000 0.949 60 D N 0.158 120.688 120.400 0.216 0.000 2.506 60 D HA -0.023 4.621 4.640 0.007 0.000 0.272 60 D C 1.252 177.698 176.300 0.242 0.000 1.214 60 D CA -0.547 53.661 54.000 0.346 0.000 1.067 60 D CB -0.302 40.625 40.800 0.212 0.000 1.117 60 D HN 0.319 nan 8.370 nan 0.000 0.578 61 Y N 0.006 120.346 120.300 0.067 0.000 2.114 61 Y HA -0.260 4.445 4.550 0.259 0.000 0.282 61 Y C 2.703 178.474 175.900 -0.214 0.000 1.165 61 Y CA 2.512 60.413 58.100 -0.332 0.000 1.148 61 Y CB -0.581 37.781 38.460 -0.163 0.000 0.972 61 Y HN 0.389 nan 8.280 nan 0.000 0.504 62 S N -0.493 115.159 115.700 -0.081 0.000 2.382 62 S HA -0.141 4.333 4.470 0.007 0.000 0.228 62 S C 2.288 176.788 174.600 -0.167 0.000 1.027 62 S CA 1.354 59.470 58.200 -0.141 0.000 0.991 62 S CB -1.072 62.115 63.200 -0.022 0.000 0.823 62 S HN 0.694 nan 8.310 nan 0.000 0.469 63 G N 1.355 110.096 108.800 -0.098 0.000 2.422 63 G HA2 -0.147 3.817 3.960 0.007 0.000 0.218 63 G HA3 -0.147 3.817 3.960 0.007 0.000 0.218 63 G C 1.479 176.308 174.900 -0.119 0.000 1.146 63 G CA 0.837 45.891 45.100 -0.076 0.000 0.769 63 G HN 0.404 nan 8.290 nan 0.000 0.547 64 M N 0.459 119.944 119.600 -0.192 0.000 2.108 64 M HA -0.022 4.463 4.480 0.007 0.000 0.261 64 M C 2.546 178.685 176.300 -0.267 0.000 1.066 64 M CA 1.141 56.309 55.300 -0.221 0.000 1.107 64 M CB -0.857 31.486 32.600 -0.428 0.000 1.356 64 M HN 0.216 nan 8.290 nan 0.000 0.406 65 R N -0.416 119.860 120.500 -0.373 0.000 2.285 65 R HA -0.111 4.233 4.340 0.007 0.000 0.213 65 R C 1.852 178.032 176.300 -0.199 0.000 1.068 65 R CA 0.630 56.540 56.100 -0.317 0.000 1.004 65 R CB -0.210 29.869 30.300 -0.367 0.000 0.873 65 R HN 0.557 nan 8.270 nan 0.000 0.467 66 Q N -0.280 119.425 119.800 -0.159 0.000 2.425 66 Q HA 0.061 4.405 4.340 0.007 0.000 0.204 66 Q C 1.406 177.353 176.000 -0.089 0.000 0.933 66 Q CA 0.171 55.911 55.803 -0.106 0.000 0.939 66 Q CB 0.456 29.146 28.738 -0.079 0.000 1.044 66 Q HN 0.213 nan 8.270 nan 0.000 0.513 67 S N 0.001 115.640 115.700 -0.101 0.000 2.374 67 S HA -0.164 4.310 4.470 0.007 0.000 0.227 67 S C 1.274 175.835 174.600 -0.065 0.000 1.037 67 S CA 0.906 59.057 58.200 -0.081 0.000 1.024 67 S CB -0.601 62.554 63.200 -0.074 0.000 0.861 67 S HN 0.762 nan 8.310 nan 0.000 0.456 68 G N 0.919 109.654 108.800 -0.108 0.000 2.611 68 G HA2 -0.336 3.629 3.960 0.007 0.000 0.301 68 G HA3 -0.336 3.629 3.960 0.007 0.000 0.301 68 G C 0.521 175.304 174.900 -0.195 0.000 1.233 68 G CA 0.610 45.604 45.100 -0.176 0.000 0.993 68 G HN 0.424 nan 8.290 nan 0.000 0.553 69 F N -0.363 119.595 119.950 0.014 0.000 2.558 69 F HA 0.537 5.071 4.527 0.012 0.000 0.298 69 F C 0.881 176.721 175.800 0.068 0.000 1.119 69 F CA 1.540 59.495 58.000 -0.074 0.000 1.451 69 F CB 0.264 39.216 39.000 -0.080 0.000 1.091 69 F HN 0.413 nan 8.300 nan 0.000 0.563 70 F N -0.280 119.722 119.950 0.087 0.000 2.662 70 F HA 0.583 5.118 4.527 0.012 0.000 0.319 70 F C -1.512 174.319 175.800 0.053 0.000 1.079 70 F CA -1.310 56.724 58.000 0.057 0.000 1.062 70 F CB 0.286 39.315 39.000 0.049 0.000 1.299 70 F HN -0.213 nan 8.300 nan 0.000 0.487 71 A N 6.420 128.694 122.820 -0.909 0.000 2.604 71 A HA 0.875 5.199 4.320 0.007 0.000 0.295 71 A C -1.991 175.161 177.584 -0.720 0.000 1.067 71 A CA -0.772 50.847 52.037 -0.697 0.000 0.683 71 A CB 1.956 20.800 19.000 -0.260 0.000 1.281 71 A HN 0.598 nan 8.150 nan 0.000 0.407 72 M N 1.177 120.513 119.600 -0.439 0.000 2.464 72 M HA 0.723 5.207 4.480 0.007 0.000 0.308 72 M C -0.401 175.880 176.300 -0.031 0.000 1.127 72 M CA -0.420 54.769 55.300 -0.184 0.000 0.913 72 M CB 1.582 34.123 32.600 -0.098 0.000 1.689 72 M HN 0.892 nan 8.290 nan 0.000 0.445 73 S N 2.310 118.070 115.700 0.099 0.000 2.626 73 S HA 0.349 4.823 4.470 0.007 0.000 0.275 73 S C -0.693 174.063 174.600 0.260 0.000 1.175 73 S CA -0.277 57.968 58.200 0.075 0.000 0.982 73 S CB 0.663 63.804 63.200 -0.098 0.000 1.093 73 S HN 0.689 nan 8.310 nan 0.000 0.472 74 Q N 2.231 122.150 119.800 0.198 0.000 2.481 74 Q HA -0.208 4.137 4.340 0.007 0.000 0.272 74 Q C 0.956 177.201 176.000 0.408 0.000 1.157 74 Q CA 1.658 57.650 55.803 0.315 0.000 0.935 74 Q CB -2.119 26.871 28.738 0.421 0.000 1.338 74 Q HN 2.012 nan 8.270 nan 0.000 0.494 75 G N -1.607 107.347 108.800 0.256 0.000 2.179 75 G HA2 -0.332 3.633 3.960 0.007 0.000 0.260 75 G HA3 -0.332 3.633 3.960 0.007 0.000 0.260 75 G C -0.193 174.735 174.900 0.046 0.000 0.977 75 G CA 0.254 45.428 45.100 0.124 0.000 0.641 75 G HN 0.286 nan 8.290 nan 0.000 0.533 76 F N 1.656 121.717 119.950 0.185 0.000 2.415 76 F HA 0.520 5.059 4.527 0.021 0.000 0.348 76 F C 0.914 176.762 175.800 0.080 0.000 1.119 76 F CA -0.611 57.477 58.000 0.147 0.000 1.069 76 F CB 1.371 40.502 39.000 0.218 0.000 1.124 76 F HN 0.060 nan 8.300 nan 0.000 0.472 77 Q N 4.350 124.250 119.800 0.168 0.000 2.286 77 Q HA 0.520 4.865 4.340 0.007 0.000 0.257 77 Q C -0.921 175.118 176.000 0.065 0.000 0.941 77 Q CA -0.230 55.629 55.803 0.094 0.000 0.912 77 Q CB 1.384 30.217 28.738 0.159 0.000 1.192 77 Q HN 0.569 nan 8.270 nan 0.000 0.410 78 L N 2.943 124.147 121.223 -0.031 0.000 2.341 78 L HA 0.619 4.963 4.340 0.007 0.000 0.267 78 L C -0.260 176.611 176.870 0.003 0.000 1.009 78 L CA -0.905 53.927 54.840 -0.013 0.000 0.819 78 L CB 1.666 43.720 42.059 -0.008 0.000 1.323 78 L HN 0.784 nan 8.230 nan 0.000 0.425 79 N N 0.757 119.494 118.700 0.062 0.000 2.935 79 N HA 0.171 4.916 4.740 0.007 0.000 0.248 79 N C -1.267 174.316 175.510 0.122 0.000 1.276 79 N CA -0.592 52.526 53.050 0.114 0.000 0.906 79 N CB 1.988 40.608 38.487 0.222 0.000 1.564 79 N HN 0.583 nan 8.380 nan 0.000 0.500 80 N N -0.640 118.092 118.700 0.053 0.000 2.261 80 N HA -0.022 4.722 4.740 0.007 0.000 0.241 80 N C 0.684 176.066 175.510 -0.214 0.000 1.374 80 N CA -0.199 52.805 53.050 -0.076 0.000 0.802 80 N CB -0.258 38.144 38.487 -0.142 0.000 1.339 80 N HN 0.636 nan 8.380 nan 0.000 0.498 81 H N -1.363 117.453 119.070 -0.422 0.000 2.518 81 H HA 0.148 4.708 4.556 0.006 0.000 0.292 81 H C 1.114 176.133 175.328 -0.515 0.000 1.068 81 H CA 1.936 57.605 56.048 -0.633 0.000 1.275 81 H CB -0.015 29.204 29.762 -0.906 0.000 1.375 81 H HN 0.340 nan 8.280 nan 0.000 0.563 82 G N 0.165 108.437 108.800 -0.880 0.000 3.859 82 G HA2 -0.224 3.740 3.960 0.007 0.000 0.198 82 G HA3 -0.224 3.740 3.960 0.007 0.000 0.198 82 G C 1.007 175.618 174.900 -0.482 0.000 0.972 82 G CA 0.046 44.782 45.100 -0.607 0.000 0.882 82 G HN 0.411 nan 8.290 nan 0.000 0.364 83 Y N 2.719 122.910 120.300 -0.183 0.000 2.256 83 Y HA 0.256 4.811 4.550 0.007 0.000 0.288 83 Y C 1.159 177.042 175.900 -0.028 0.000 1.155 83 Y CA 0.601 58.654 58.100 -0.078 0.000 1.203 83 Y CB -0.898 37.525 38.460 -0.062 0.000 0.980 83 Y HN 0.433 nan 8.280 nan 0.000 0.530 84 D N -0.800 119.714 120.400 0.191 0.000 2.727 84 D HA 0.364 5.009 4.640 0.007 0.000 0.264 84 D C 0.278 176.509 176.300 -0.114 0.000 1.101 84 D CA -0.359 53.727 54.000 0.143 0.000 1.122 84 D CB 0.823 41.893 40.800 0.450 0.000 1.390 84 D HN -0.034 nan 8.370 nan 0.000 0.606 85 V N -2.613 117.051 119.914 -0.416 0.000 3.331 85 V HA 0.460 4.584 4.120 0.007 0.000 0.332 85 V C -0.738 174.914 176.094 -0.737 0.000 1.341 85 V CA -0.191 61.761 62.300 -0.581 0.000 1.218 85 V CB -1.769 29.682 31.823 -0.620 0.000 1.152 85 V HN 0.320 nan 8.190 nan 0.000 0.445 86 F N -0.535 119.348 119.950 -0.110 0.000 2.598 86 F HA 0.719 5.243 4.527 -0.005 0.000 0.327 86 F C 0.026 175.590 175.800 -0.394 0.000 1.057 86 F CA -1.393 56.455 58.000 -0.253 0.000 0.957 86 F CB 1.703 40.499 39.000 -0.340 0.000 1.278 86 F HN -0.185 nan 8.300 nan 0.000 0.484 87 I N 1.983 122.453 120.570 -0.167 0.000 2.354 87 I HA 0.276 4.451 4.170 0.007 0.000 0.292 87 I C -0.435 175.495 176.117 -0.311 0.000 0.989 87 I CA -0.569 60.608 61.300 -0.204 0.000 1.188 87 I CB 0.897 38.786 38.000 -0.183 0.000 1.342 87 I HN 0.475 nan 8.210 nan 0.000 0.457 88 H N 4.762 123.813 119.070 -0.032 0.000 2.479 88 H HA 0.730 5.295 4.556 0.016 0.000 0.335 88 H C -0.577 174.590 175.328 -0.268 0.000 1.142 88 H CA -0.812 55.172 56.048 -0.107 0.000 1.234 88 H CB 2.118 31.882 29.762 0.003 0.000 1.503 88 H HN 0.653 nan 8.280 nan 0.000 0.510 89 A N 3.155 125.750 122.820 -0.375 0.000 2.381 89 A HA 0.574 4.898 4.320 0.007 0.000 0.299 89 A C -0.497 176.951 177.584 -0.226 0.000 1.049 89 A CA -0.934 50.783 52.037 -0.534 0.000 0.715 89 A CB 1.345 19.355 19.000 -1.651 0.000 1.222 89 A HN 0.866 nan 8.150 nan 0.000 0.428 90 R N 2.000 122.526 120.500 0.044 0.000 2.533 90 R HA 0.609 4.953 4.340 0.007 0.000 0.288 90 R C -0.684 175.584 176.300 -0.054 0.000 1.039 90 R CA -0.811 55.313 56.100 0.041 0.000 0.909 90 R CB 1.621 31.906 30.300 -0.024 0.000 1.195 90 R HN 0.659 nan 8.270 nan 0.000 0.438 91 R N 1.925 122.242 120.500 -0.305 0.000 2.522 91 R HA -0.065 4.279 4.340 0.007 0.000 0.284 91 R C 0.717 176.870 176.300 -0.246 0.000 1.032 91 R CA 0.331 56.067 56.100 -0.607 0.000 1.049 91 R CB 0.766 30.694 30.300 -0.621 0.000 0.956 91 R HN 0.925 nan 8.270 nan 0.000 0.422 92 E N 1.663 121.754 120.200 -0.182 0.000 2.106 92 E HA -0.124 4.231 4.350 0.007 0.000 0.192 92 E C -0.230 176.329 176.600 -0.068 0.000 0.984 92 E CA 0.888 57.248 56.400 -0.066 0.000 0.806 92 E CB 0.202 29.896 29.700 -0.009 0.000 0.750 92 E HN 0.394 nan 8.360 nan 0.000 0.458 93 S N 1.843 117.487 115.700 -0.093 0.000 2.426 93 S HA 0.275 4.750 4.470 0.007 0.000 0.236 93 S C -2.493 172.058 174.600 -0.082 0.000 1.368 93 S CA -1.959 56.202 58.200 -0.065 0.000 1.154 93 S CB 0.791 63.966 63.200 -0.040 0.000 1.037 93 S HN 0.069 nan 8.310 nan 0.000 0.481 94 P HA 0.015 nan 4.420 nan 0.000 0.267 94 P C -0.134 177.143 177.300 -0.039 0.000 1.195 94 P CA 0.207 63.270 63.100 -0.063 0.000 0.773 94 P CB 0.588 32.258 31.700 -0.050 0.000 0.837 95 Q N -0.344 119.445 119.800 -0.017 0.000 2.246 95 Q HA 0.148 4.493 4.340 0.007 0.000 0.222 95 Q C -0.017 175.949 176.000 -0.056 0.000 0.851 95 Q CA 0.221 56.023 55.803 -0.001 0.000 0.945 95 Q CB 0.570 29.346 28.738 0.064 0.000 1.122 95 Q HN 0.375 nan 8.270 nan 0.000 0.508 96 S N 1.047 116.700 115.700 -0.079 0.000 2.498 96 S HA 0.217 4.691 4.470 0.007 0.000 0.317 96 S C 0.303 174.828 174.600 -0.126 0.000 1.090 96 S CA -0.504 57.584 58.200 -0.188 0.000 1.089 96 S CB 1.337 64.436 63.200 -0.168 0.000 0.997 96 S HN 0.121 nan 8.310 nan 0.000 0.470 97 Q N 1.398 121.112 119.800 -0.144 0.000 2.392 97 Q HA 0.188 4.532 4.340 0.007 0.000 0.203 97 Q C 1.138 177.078 176.000 -0.100 0.000 0.917 97 Q CA 0.009 55.752 55.803 -0.100 0.000 0.939 97 Q CB -0.038 28.648 28.738 -0.087 0.000 1.063 97 Q HN 0.752 nan 8.270 nan 0.000 0.516 98 G N 1.098 109.815 108.800 -0.138 0.000 2.616 98 G HA2 0.205 4.169 3.960 0.007 0.000 0.268 98 G HA3 0.205 4.169 3.960 0.007 0.000 0.268 98 G C -0.508 174.347 174.900 -0.075 0.000 1.213 98 G CA -0.464 44.556 45.100 -0.132 0.000 0.926 98 G HN 0.052 nan 8.290 nan 0.000 0.523 99 K N -0.362 120.001 120.400 -0.062 0.000 2.218 99 K HA 0.262 4.587 4.320 0.007 0.000 0.276 99 K C -0.331 176.294 176.600 0.041 0.000 1.022 99 K CA -0.721 55.566 56.287 -0.000 0.000 0.946 99 K CB 0.510 33.004 32.500 -0.010 0.000 1.000 99 K HN 0.224 nan 8.250 nan 0.000 0.468 100 F N 3.401 123.325 119.950 -0.043 0.000 2.623 100 F HA 0.072 4.604 4.527 0.008 0.000 0.383 100 F C 0.328 176.120 175.800 -0.012 0.000 1.077 100 F CA 0.460 58.454 58.000 -0.011 0.000 1.268 100 F CB 0.631 39.644 39.000 0.022 0.000 1.053 100 F HN 0.631 nan 8.300 nan 0.000 0.571 101 A N 4.311 126.751 122.820 -0.633 0.000 2.564 101 A HA 0.504 4.829 4.320 0.007 0.000 0.279 101 A C 1.372 178.518 177.584 -0.731 0.000 1.232 101 A CA 0.301 52.026 52.037 -0.520 0.000 0.950 101 A CB -0.833 18.025 19.000 -0.238 0.000 1.138 101 A HN 1.822 nan 8.150 nan 0.000 0.526 102 G N -0.245 107.578 108.800 -1.628 0.000 2.225 102 G HA2 -0.214 3.751 3.960 0.007 0.000 0.254 102 G HA3 -0.214 3.751 3.960 0.007 0.000 0.254 102 G C -0.261 174.340 174.900 -0.498 0.000 0.988 102 G CA 0.125 44.636 45.100 -0.980 0.000 0.625 102 G HN 0.498 nan 8.290 nan 0.000 0.527 103 D N 1.816 121.945 120.400 -0.452 0.000 2.371 103 D HA 0.464 5.108 4.640 0.007 0.000 0.256 103 D C 0.674 176.920 176.300 -0.090 0.000 1.193 103 D CA 0.908 54.743 54.000 -0.275 0.000 0.881 103 D CB 0.987 41.349 40.800 -0.730 0.000 1.143 103 D HN 0.806 nan 8.370 nan 0.000 0.473 104 K N 0.801 121.043 120.400 -0.263 0.000 2.551 104 K HA 0.561 4.886 4.320 0.007 0.000 0.269 104 K C -1.542 174.784 176.600 -0.456 0.000 0.949 104 K CA -0.824 55.281 56.287 -0.302 0.000 0.849 104 K CB 1.318 33.572 32.500 -0.409 0.000 1.411 104 K HN 0.090 nan 8.250 nan 0.000 0.432 105 F N 0.123 119.994 119.950 -0.130 0.000 2.598 105 F HA 0.483 5.014 4.527 0.007 0.000 0.327 105 F C -0.093 175.515 175.800 -0.319 0.000 1.057 105 F CA -0.672 57.280 58.000 -0.081 0.000 0.957 105 F CB 2.081 41.112 39.000 0.052 0.000 1.278 105 F HN 0.572 nan 8.300 nan 0.000 0.484 106 H N 0.373 119.632 119.070 0.314 0.000 2.747 106 H HA 0.691 5.248 4.556 0.003 0.000 0.371 106 H C -1.114 174.326 175.328 0.185 0.000 1.161 106 H CA -0.802 55.374 56.048 0.214 0.000 1.167 106 H CB 2.314 32.181 29.762 0.175 0.000 1.732 106 H HN 0.342 nan 8.280 nan 0.000 0.544 107 I N 1.524 122.285 120.570 0.319 0.000 2.436 107 I HA 0.283 4.457 4.170 0.007 0.000 0.289 107 I C -0.618 175.655 176.117 0.259 0.000 1.010 107 I CA -0.446 60.954 61.300 0.166 0.000 1.098 107 I CB 1.822 39.764 38.000 -0.096 0.000 1.266 107 I HN 0.449 nan 8.210 nan 0.000 0.434 108 S N 5.785 121.611 115.700 0.211 0.000 2.456 108 S HA 0.701 5.175 4.470 0.007 0.000 0.316 108 S C -0.263 174.468 174.600 0.218 0.000 1.089 108 S CA -0.667 57.651 58.200 0.198 0.000 1.101 108 S CB 1.762 65.045 63.200 0.138 0.000 0.995 108 S HN 0.480 nan 8.310 nan 0.000 0.468 109 V N 0.948 120.980 119.914 0.198 0.000 3.141 109 V HA 0.695 4.820 4.120 0.007 0.000 0.312 109 V C -0.637 175.528 176.094 0.118 0.000 1.157 109 V CA -1.382 61.026 62.300 0.181 0.000 1.041 109 V CB 1.027 32.938 31.823 0.145 0.000 1.071 109 V HN 0.532 nan 8.190 nan 0.000 0.441 110 L N 2.098 123.377 121.223 0.092 0.000 2.525 110 L HA 0.316 4.661 4.340 0.007 0.000 0.278 110 L C 2.029 178.923 176.870 0.041 0.000 1.218 110 L CA 0.889 55.762 54.840 0.056 0.000 0.878 110 L CB -0.168 41.917 42.059 0.043 0.000 1.127 110 L HN 0.924 nan 8.230 nan 0.000 0.492 111 R N 1.808 122.324 120.500 0.027 0.000 2.113 111 R HA -0.185 4.160 4.340 0.007 0.000 0.244 111 R C 0.703 176.992 176.300 -0.018 0.000 1.142 111 R CA 2.116 58.219 56.100 0.006 0.000 0.953 111 R CB 0.043 30.344 30.300 0.002 0.000 0.860 111 R HN 0.745 nan 8.270 nan 0.000 0.438 112 D N -0.192 120.201 120.400 -0.011 0.000 2.378 112 D HA -0.086 4.559 4.640 0.007 0.000 0.227 112 D C 1.161 177.445 176.300 -0.027 0.000 1.012 112 D CA 0.847 54.834 54.000 -0.021 0.000 0.905 112 D CB 0.147 40.942 40.800 -0.009 0.000 0.895 112 D HN 0.405 nan 8.370 nan 0.000 0.532 113 M N -0.422 119.168 119.600 -0.016 0.000 2.333 113 M HA 0.040 4.524 4.480 0.007 0.000 0.257 113 M C 1.644 177.932 176.300 -0.020 0.000 1.078 113 M CA -0.034 55.260 55.300 -0.011 0.000 1.005 113 M CB 1.149 33.757 32.600 0.014 0.000 1.444 113 M HN -0.168 nan 8.290 nan 0.000 0.496 114 V N 2.218 122.092 119.914 -0.067 0.000 2.287 114 V HA -0.187 3.937 4.120 0.007 0.000 0.248 114 V C -0.401 175.564 176.094 -0.216 0.000 1.053 114 V CA 2.180 64.410 62.300 -0.116 0.000 1.027 114 V CB -1.773 29.876 31.823 -0.289 0.000 0.646 114 V HN 0.315 nan 8.190 nan 0.000 0.447 115 P HA -0.231 nan 4.420 nan 0.000 0.216 115 P C 1.672 178.997 177.300 0.041 0.000 1.153 115 P CA 1.699 64.650 63.100 -0.248 0.000 0.848 115 P CB -0.028 31.582 31.700 -0.149 0.000 0.787 116 Q N 0.082 119.890 119.800 0.013 0.000 2.079 116 Q HA -0.123 4.221 4.340 0.007 0.000 0.200 116 Q C 2.184 178.201 176.000 0.028 0.000 0.974 116 Q CA 1.770 57.590 55.803 0.028 0.000 0.840 116 Q CB -0.545 28.193 28.738 -0.001 0.000 0.898 116 Q HN 0.096 nan 8.270 nan 0.000 0.430 117 A N 0.243 123.086 122.820 0.038 0.000 1.933 117 A HA -0.174 4.151 4.320 0.007 0.000 0.218 117 A C 1.823 179.443 177.584 0.060 0.000 1.175 117 A CA 1.165 53.196 52.037 -0.010 0.000 0.628 117 A CB -0.903 18.114 19.000 0.029 0.000 0.814 117 A HN 0.612 nan 8.150 nan 0.000 0.444 118 F N 0.537 120.600 119.950 0.188 0.000 2.102 118 F HA -0.195 4.261 4.527 -0.118 0.000 0.298 118 F C 2.466 178.341 175.800 0.126 0.000 1.105 118 F CA 2.230 60.401 58.000 0.285 0.000 1.239 118 F CB -0.360 38.844 39.000 0.341 0.000 0.991 118 F HN 0.381 nan 8.300 nan 0.000 0.474 119 Q N 0.155 120.057 119.800 0.170 0.000 2.170 119 Q HA -0.161 4.184 4.340 0.007 0.000 0.203 119 Q C 2.134 178.077 176.000 -0.095 0.000 0.976 119 Q CA 1.532 57.368 55.803 0.056 0.000 0.858 119 Q CB -0.321 28.485 28.738 0.113 0.000 0.907 119 Q HN 0.486 nan 8.270 nan 0.000 0.433 120 A N 0.095 122.839 122.820 -0.126 0.000 1.968 120 A HA -0.031 4.293 4.320 0.007 0.000 0.217 120 A C 1.763 179.180 177.584 -0.278 0.000 1.169 120 A CA 0.887 52.813 52.037 -0.184 0.000 0.638 120 A CB -0.184 18.697 19.000 -0.198 0.000 0.812 120 A HN 0.447 nan 8.150 nan 0.000 0.446 121 L N -0.009 120.987 121.223 -0.379 0.000 2.590 121 L HA 0.001 4.346 4.340 0.007 0.000 0.227 121 L C 2.569 179.139 176.870 -0.499 0.000 1.099 121 L CA 0.784 55.329 54.840 -0.492 0.000 0.872 121 L CB -0.129 41.539 42.059 -0.652 0.000 1.088 121 L HN 0.498 nan 8.230 nan 0.000 0.479 122 S N 0.457 115.847 115.700 -0.517 0.000 2.383 122 S HA -0.168 4.306 4.470 0.007 0.000 0.229 122 S C 2.070 176.633 174.600 -0.062 0.000 1.030 122 S CA 1.299 59.278 58.200 -0.367 0.000 1.002 122 S CB -0.999 62.018 63.200 -0.306 0.000 0.829 122 S HN 0.433 nan 8.310 nan 0.000 0.467 123 G N 1.408 110.151 108.800 -0.096 0.000 2.432 123 G HA2 0.012 3.976 3.960 0.007 0.000 0.219 123 G HA3 0.012 3.976 3.960 0.007 0.000 0.219 123 G C 1.422 176.325 174.900 0.006 0.000 1.135 123 G CA 0.886 45.978 45.100 -0.013 0.000 0.767 123 G HN 0.533 nan 8.290 nan 0.000 0.550 124 L N -0.404 120.755 121.223 -0.106 0.000 2.168 124 L HA 0.224 4.568 4.340 0.007 0.000 0.203 124 L C 2.724 179.578 176.870 -0.027 0.000 1.078 124 L CA 0.141 54.938 54.840 -0.072 0.000 0.780 124 L CB -0.247 41.608 42.059 -0.340 0.000 0.939 124 L HN 0.122 nan 8.230 nan 0.000 0.451 125 L N -1.228 119.817 121.223 -0.296 0.000 2.131 125 L HA -0.165 4.179 4.340 0.007 0.000 0.210 125 L C 1.693 178.237 176.870 -0.543 0.000 1.092 125 L CA 1.350 55.808 54.840 -0.636 0.000 0.759 125 L CB -0.266 40.965 42.059 -1.380 0.000 0.903 125 L HN 0.198 nan 8.230 nan 0.000 0.435 126 F N -1.100 118.731 119.950 -0.199 0.000 2.664 126 F HA 0.137 4.660 4.527 -0.007 0.000 0.303 126 F C 1.548 177.432 175.800 0.139 0.000 1.092 126 F CA -0.316 57.606 58.000 -0.130 0.000 1.305 126 F CB 0.246 39.237 39.000 -0.015 0.000 1.054 126 F HN -0.155 nan 8.300 nan 0.000 0.565 127 S N 1.342 117.204 115.700 0.269 0.000 2.549 127 S HA -0.056 4.418 4.470 0.007 0.000 0.286 127 S C 1.498 176.300 174.600 0.336 0.000 1.314 127 S CA -0.358 58.013 58.200 0.285 0.000 1.062 127 S CB 0.462 63.821 63.200 0.265 0.000 0.865 127 S HN 0.629 nan 8.310 nan 0.000 0.498 128 E N 2.538 122.910 120.200 0.286 0.000 2.409 128 E HA -0.113 4.242 4.350 0.007 0.000 0.198 128 E C 0.104 176.833 176.600 0.213 0.000 1.024 128 E CA 0.906 57.452 56.400 0.244 0.000 0.861 128 E CB -0.024 29.784 29.700 0.179 0.000 0.788 128 E HN 0.619 nan 8.360 nan 0.000 0.521 129 D N 0.881 121.430 120.400 0.247 0.000 2.369 129 D HA 0.017 4.662 4.640 0.007 0.000 0.211 129 D C 0.231 176.712 176.300 0.301 0.000 1.077 129 D CA 0.123 54.283 54.000 0.267 0.000 0.842 129 D CB 0.544 41.513 40.800 0.281 0.000 0.947 129 D HN 0.047 nan 8.370 nan 0.000 0.509 130 S N 2.168 117.960 115.700 0.153 0.000 2.560 130 S HA 0.076 4.551 4.470 0.007 0.000 0.284 130 S C -1.489 173.006 174.600 -0.175 0.000 1.327 130 S CA -0.918 57.108 58.200 -0.289 0.000 1.055 130 S CB 1.244 64.240 63.200 -0.340 0.000 0.868 130 S HN -0.040 nan 8.310 nan 0.000 0.506 131 P HA 0.114 nan 4.420 nan 0.000 0.249 131 P C -0.356 177.027 177.300 0.137 0.000 1.229 131 P CA 0.155 63.260 63.100 0.007 0.000 0.788 131 P CB 0.063 31.609 31.700 -0.256 0.000 1.072 132 V N 2.280 122.176 119.914 -0.031 0.000 2.334 132 V HA 0.131 4.255 4.120 0.007 0.000 0.267 132 V C 1.117 177.434 176.094 0.372 0.000 1.040 132 V CA 0.038 62.462 62.300 0.206 0.000 0.866 132 V CB 0.919 32.847 31.823 0.175 0.000 1.019 132 V HN -0.091 nan 8.190 nan 0.000 0.468 133 D N 2.974 123.569 120.400 0.324 0.000 2.277 133 D HA 0.020 4.665 4.640 0.007 0.000 0.208 133 D C 0.818 177.300 176.300 0.303 0.000 0.962 133 D CA 0.995 55.141 54.000 0.244 0.000 0.865 133 D CB 0.579 41.439 40.800 0.100 0.000 0.939 133 D HN 0.507 nan 8.370 nan 0.000 0.510 134 K N 0.382 120.991 120.400 0.347 0.000 2.513 134 K HA 0.312 4.636 4.320 0.007 0.000 0.251 134 K C -1.503 175.379 176.600 0.470 0.000 0.939 134 K CA -0.827 55.609 56.287 0.248 0.000 0.793 134 K CB 1.933 34.432 32.500 -0.001 0.000 1.241 134 K HN -0.068 nan 8.250 nan 0.000 0.431 135 W N 2.266 123.714 121.300 0.248 0.000 2.988 135 W HA 0.558 5.219 4.660 0.001 0.000 0.355 135 W C -1.803 174.834 176.519 0.197 0.000 1.233 135 W CA -0.949 56.553 57.345 0.263 0.000 1.176 135 W CB 0.553 30.117 29.460 0.174 0.000 1.477 135 W HN 0.587 nan 8.180 nan 0.000 0.582 136 K N 0.276 120.968 120.400 0.486 0.000 2.551 136 K HA 0.750 5.075 4.320 0.007 0.000 0.269 136 K C -2.442 174.339 176.600 0.302 0.000 0.949 136 K CA -0.890 55.511 56.287 0.190 0.000 0.849 136 K CB 2.716 35.166 32.500 -0.083 0.000 1.411 136 K HN 0.439 nan 8.250 nan 0.000 0.432 137 V N 1.125 121.161 119.914 0.202 0.000 2.760 137 V HA 0.394 4.519 4.120 0.007 0.000 0.309 137 V C -0.950 175.246 176.094 0.169 0.000 1.077 137 V CA -0.313 62.041 62.300 0.089 0.000 0.910 137 V CB 2.291 34.120 31.823 0.010 0.000 1.008 137 V HN 0.959 nan 8.190 nan 0.000 0.424 138 T N 4.464 119.125 114.554 0.179 0.000 2.928 138 T HA 0.078 4.433 4.350 0.007 0.000 0.305 138 T C -0.222 174.497 174.700 0.033 0.000 1.035 138 T CA 0.449 62.615 62.100 0.109 0.000 1.145 138 T CB 0.191 69.084 68.868 0.041 0.000 0.963 138 T HN 0.769 nan 8.240 nan 0.000 0.545 139 D N 3.843 124.196 120.400 -0.079 0.000 2.441 139 D HA 0.100 4.745 4.640 0.007 0.000 0.221 139 D C 1.189 177.463 176.300 -0.044 0.000 1.156 139 D CA -0.611 53.343 54.000 -0.076 0.000 0.896 139 D CB 0.541 41.238 40.800 -0.173 0.000 1.028 139 D HN 0.247 nan 8.370 nan 0.000 0.509 140 M N 1.981 121.624 119.600 0.071 0.000 2.337 140 M HA -0.127 4.357 4.480 0.007 0.000 0.261 140 M C 1.261 177.552 176.300 -0.015 0.000 1.067 140 M CA 1.061 56.375 55.300 0.022 0.000 1.074 140 M CB -0.555 32.077 32.600 0.054 0.000 1.395 140 M HN 0.380 nan 8.290 nan 0.000 0.431 141 E N 0.392 120.576 120.200 -0.027 0.000 2.371 141 E HA -0.021 4.334 4.350 0.007 0.000 0.194 141 E C 1.590 178.146 176.600 -0.074 0.000 1.012 141 E CA 0.579 56.950 56.400 -0.047 0.000 0.860 141 E CB -0.015 29.652 29.700 -0.055 0.000 0.811 141 E HN 0.566 nan 8.360 nan 0.000 0.502 142 K N 0.337 120.676 120.400 -0.102 0.000 2.393 142 K HA 0.130 4.454 4.320 0.007 0.000 0.193 142 K C 0.534 177.060 176.600 -0.123 0.000 1.026 142 K CA -0.059 56.154 56.287 -0.123 0.000 1.064 142 K CB 0.881 33.280 32.500 -0.167 0.000 0.833 142 K HN -0.129 nan 8.250 nan 0.000 0.521 143 V N 1.907 121.754 119.914 -0.112 0.000 2.673 143 V HA -0.077 4.048 4.120 0.007 0.000 0.303 143 V C 1.240 177.290 176.094 -0.072 0.000 1.046 143 V CA 0.248 62.486 62.300 -0.103 0.000 1.126 143 V CB 1.259 33.033 31.823 -0.081 0.000 0.934 143 V HN -0.050 nan 8.190 nan 0.000 0.487 144 V N 3.421 123.294 119.914 -0.067 0.000 3.355 144 V HA 0.129 4.254 4.120 0.007 0.000 0.210 144 V C 0.928 177.001 176.094 -0.034 0.000 1.157 144 V CA 0.217 62.490 62.300 -0.046 0.000 1.336 144 V CB -0.039 31.759 31.823 -0.041 0.000 1.317 144 V HN 0.873 nan 8.190 nan 0.000 0.503 145 Q N -0.158 119.624 119.800 -0.030 0.000 2.106 145 Q HA 0.268 4.612 4.340 0.007 0.000 0.273 145 Q C -0.706 175.284 176.000 -0.016 0.000 0.853 145 Q CA -0.111 55.680 55.803 -0.019 0.000 1.118 145 Q CB 1.079 29.809 28.738 -0.012 0.000 1.240 145 Q HN 0.533 nan 8.270 nan 0.000 0.445 146 Q N 0.437 120.222 119.800 -0.026 0.000 2.844 146 Q HA 0.264 4.608 4.340 0.007 0.000 0.235 146 Q C 0.979 176.974 176.000 -0.009 0.000 1.336 146 Q CA -0.104 55.689 55.803 -0.017 0.000 1.026 146 Q CB 0.597 29.313 28.738 -0.037 0.000 1.513 146 Q HN 0.384 nan 8.270 nan 0.000 0.577 147 A N 1.799 124.618 122.820 -0.002 0.000 1.940 147 A HA -0.266 4.059 4.320 0.007 0.000 0.219 147 A C 2.011 179.601 177.584 0.011 0.000 1.176 147 A CA 1.644 53.684 52.037 0.004 0.000 0.631 147 A CB -0.223 18.780 19.000 0.006 0.000 0.814 147 A HN 0.623 nan 8.150 nan 0.000 0.446 148 R N -0.048 120.460 120.500 0.013 0.000 2.103 148 R HA -0.141 4.204 4.340 0.007 0.000 0.242 148 R C 1.508 177.818 176.300 0.018 0.000 1.142 148 R CA 2.187 58.294 56.100 0.012 0.000 0.960 148 R CB -0.295 30.011 30.300 0.010 0.000 0.858 148 R HN 0.564 nan 8.270 nan 0.000 0.439 149 V N -1.629 118.309 119.914 0.040 0.000 3.376 149 V HA 0.227 4.352 4.120 0.007 0.000 0.313 149 V C 1.051 177.181 176.094 0.060 0.000 1.393 149 V CA 0.546 62.898 62.300 0.085 0.000 1.125 149 V CB 0.653 32.599 31.823 0.205 0.000 1.037 149 V HN 0.371 nan 8.190 nan 0.000 0.440 150 S N -0.173 115.541 115.700 0.025 0.000 2.731 150 S HA 0.282 4.756 4.470 0.007 0.000 0.244 150 S C 1.489 176.101 174.600 0.018 0.000 1.084 150 S CA 0.316 58.520 58.200 0.008 0.000 0.877 150 S CB -0.285 62.906 63.200 -0.014 0.000 0.798 150 S HN 0.425 nan 8.310 nan 0.000 0.496 151 L N 1.549 122.785 121.223 0.022 0.000 2.558 151 L HA 0.449 4.794 4.340 0.007 0.000 0.225 151 L C 1.190 178.087 176.870 0.044 0.000 1.128 151 L CA 0.331 55.187 54.840 0.027 0.000 0.868 151 L CB 0.143 42.215 42.059 0.021 0.000 1.006 151 L HN 0.597 nan 8.230 nan 0.000 0.454 152 G N -2.718 106.114 108.800 0.054 0.000 2.606 152 G HA2 0.455 4.420 3.960 0.007 0.000 0.300 152 G HA3 0.455 4.420 3.960 0.007 0.000 0.300 152 G C -0.409 174.543 174.900 0.087 0.000 1.360 152 G CA -0.199 44.946 45.100 0.074 0.000 0.783 152 G HN -0.063 nan 8.290 nan 0.000 0.484 153 A N -1.026 121.859 122.820 0.109 0.000 2.462 153 A HA -0.204 4.121 4.320 0.007 0.000 0.294 153 A C 1.406 179.108 177.584 0.197 0.000 1.461 153 A CA 2.161 54.270 52.037 0.120 0.000 0.765 153 A CB -1.475 17.430 19.000 -0.158 0.000 1.071 153 A HN 0.825 nan 8.150 nan 0.000 0.401 154 Q N -1.514 118.431 119.800 0.241 0.000 2.378 154 Q HA 0.319 4.664 4.340 0.007 0.000 0.205 154 Q C -0.038 176.006 176.000 0.073 0.000 0.954 154 Q CA 1.039 56.931 55.803 0.148 0.000 0.901 154 Q CB 0.250 29.014 28.738 0.042 0.000 0.981 154 Q HN 0.811 nan 8.270 nan 0.000 0.483 155 F N -0.653 119.422 119.950 0.208 0.000 2.532 155 F HA 0.498 4.936 4.527 -0.148 0.000 0.321 155 F C -0.112 175.821 175.800 0.220 0.000 1.089 155 F CA -0.933 57.194 58.000 0.211 0.000 0.926 155 F CB 2.179 41.246 39.000 0.112 0.000 1.168 155 F HN -0.421 nan 8.300 nan 0.000 0.459 156 T N 4.410 119.184 114.554 0.366 0.000 2.841 156 T HA 0.640 4.994 4.350 0.007 0.000 0.285 156 T C -0.764 174.049 174.700 0.188 0.000 0.991 156 T CA -0.585 61.621 62.100 0.177 0.000 0.966 156 T CB 0.921 69.813 68.868 0.041 0.000 0.962 156 T HN 0.322 nan 8.240 nan 0.000 0.438 157 L N 3.452 124.723 121.223 0.081 0.000 2.333 157 L HA 0.561 4.906 4.340 0.007 0.000 0.280 157 L C -1.061 175.860 176.870 0.085 0.000 1.004 157 L CA -1.120 53.857 54.840 0.227 0.000 0.820 157 L CB 1.023 43.254 42.059 0.286 0.000 1.247 157 L HN 0.599 nan 8.230 nan 0.000 0.416 158 Y N 3.606 124.058 120.300 0.254 0.000 2.323 158 Y HA 0.510 5.063 4.550 0.005 0.000 0.331 158 Y C 0.203 176.296 175.900 0.322 0.000 1.092 158 Y CA -0.589 57.634 58.100 0.204 0.000 1.150 158 Y CB 1.509 39.950 38.460 -0.032 0.000 1.200 158 Y HN 0.288 nan 8.280 nan 0.000 0.472 159 I N 4.185 125.071 120.570 0.527 0.000 2.509 159 I HA 0.417 4.591 4.170 0.007 0.000 0.293 159 I C -0.712 175.743 176.117 0.562 0.000 1.020 159 I CA -1.209 60.413 61.300 0.536 0.000 1.088 159 I CB 2.012 40.311 38.000 0.498 0.000 1.267 159 I HN 0.650 nan 8.210 nan 0.000 0.430 160 K N 5.890 126.592 120.400 0.503 0.000 2.502 160 K HA 0.659 4.984 4.320 0.007 0.000 0.257 160 K C -3.111 173.498 176.600 0.015 0.000 0.938 160 K CA -1.763 54.693 56.287 0.281 0.000 0.819 160 K CB 2.421 35.082 32.500 0.269 0.000 1.333 160 K HN 0.142 nan 8.250 nan 0.000 0.434 161 P HA -0.114 nan 4.420 nan 0.000 0.264 161 P C -0.282 176.736 177.300 -0.469 0.000 1.183 161 P CA 0.324 62.929 63.100 -0.824 0.000 0.763 161 P CB 0.641 31.844 31.700 -0.828 0.000 0.807 162 D N 2.351 122.419 120.400 -0.555 0.000 2.194 162 D HA -0.107 4.538 4.640 0.007 0.000 0.204 162 D C 0.282 176.405 176.300 -0.295 0.000 0.964 162 D CA 0.876 54.526 54.000 -0.583 0.000 0.846 162 D CB -0.143 40.132 40.800 -0.876 0.000 0.962 162 D HN 0.477 nan 8.370 nan 0.000 0.490 163 Q N 0.647 120.316 119.800 -0.218 0.000 2.373 163 Q HA 0.063 4.408 4.340 0.007 0.000 0.255 163 Q C 0.959 176.880 176.000 -0.132 0.000 0.980 163 Q CA -0.354 55.365 55.803 -0.140 0.000 0.882 163 Q CB 1.307 29.980 28.738 -0.109 0.000 1.249 163 Q HN 0.066 nan 8.270 nan 0.000 0.438 164 E N 1.793 121.937 120.200 -0.094 0.000 2.171 164 E HA -0.202 4.153 4.350 0.007 0.000 0.197 164 E C 1.054 177.607 176.600 -0.078 0.000 0.997 164 E CA 1.377 57.731 56.400 -0.077 0.000 0.810 164 E CB -0.138 29.530 29.700 -0.054 0.000 0.738 164 E HN 0.652 nan 8.360 nan 0.000 0.467 165 N N -0.303 118.347 118.700 -0.083 0.000 2.501 165 N HA -0.035 4.710 4.740 0.007 0.000 0.195 165 N C -0.113 175.333 175.510 -0.107 0.000 1.213 165 N CA 0.519 53.522 53.050 -0.080 0.000 0.864 165 N CB 0.300 38.745 38.487 -0.070 0.000 0.999 165 N HN -0.232 nan 8.380 nan 0.000 0.454 166 S N -1.473 114.145 115.700 -0.136 0.000 3.561 166 S HA -0.205 4.270 4.470 0.007 0.000 0.318 166 S C -0.539 173.919 174.600 -0.235 0.000 1.181 166 S CA 0.644 58.738 58.200 -0.177 0.000 0.916 166 S CB -1.627 61.498 63.200 -0.125 0.000 0.966 166 S HN 0.716 nan 8.310 nan 0.000 0.550 167 Q N -0.760 118.888 119.800 -0.253 0.000 2.301 167 Q HA 0.568 4.912 4.340 0.007 0.000 0.267 167 Q C -0.630 175.234 176.000 -0.227 0.000 1.035 167 Q CA -0.661 54.951 55.803 -0.318 0.000 0.856 167 Q CB 1.099 29.519 28.738 -0.529 0.000 1.337 167 Q HN 0.432 nan 8.270 nan 0.000 0.450 168 Y N 0.729 121.023 120.300 -0.010 0.000 2.309 168 Y HA 0.122 4.676 4.550 0.007 0.000 0.327 168 Y C 0.798 176.796 175.900 0.163 0.000 1.172 168 Y CA -0.141 58.056 58.100 0.162 0.000 1.280 168 Y CB 1.204 39.864 38.460 0.334 0.000 1.234 168 Y HN 0.535 nan 8.280 nan 0.000 0.512 169 S N 1.183 117.107 115.700 0.373 0.000 2.617 169 S HA 0.570 5.044 4.470 0.007 0.000 0.283 169 S C 0.894 175.686 174.600 0.320 0.000 1.189 169 S CA -0.430 57.937 58.200 0.279 0.000 1.036 169 S CB 1.693 65.017 63.200 0.206 0.000 1.014 169 S HN 0.861 nan 8.310 nan 0.000 0.522 170 A N 2.435 125.390 122.820 0.225 0.000 1.940 170 A HA -0.079 4.246 4.320 0.007 0.000 0.219 170 A C 2.409 180.098 177.584 0.176 0.000 1.176 170 A CA 2.086 54.223 52.037 0.166 0.000 0.631 170 A CB -1.635 17.418 19.000 0.089 0.000 0.814 170 A HN 1.367 nan 8.150 nan 0.000 0.446 171 S N -1.349 114.464 115.700 0.187 0.000 2.383 171 S HA -0.155 4.320 4.470 0.007 0.000 0.227 171 S C 1.813 176.576 174.600 0.273 0.000 1.026 171 S CA 1.398 59.718 58.200 0.200 0.000 0.981 171 S CB -0.682 62.618 63.200 0.166 0.000 0.818 171 S HN 0.511 nan 8.310 nan 0.000 0.472 172 F N 2.207 122.264 119.950 0.178 0.000 2.206 172 F HA 0.248 4.780 4.527 0.008 0.000 0.298 172 F C 1.906 177.835 175.800 0.215 0.000 1.090 172 F CA 0.668 58.791 58.000 0.205 0.000 1.323 172 F CB -0.351 38.797 39.000 0.247 0.000 1.028 172 F HN 0.133 nan 8.300 nan 0.000 0.492 173 L N -0.559 120.789 121.223 0.208 0.000 2.046 173 L HA -0.252 4.093 4.340 0.007 0.000 0.208 173 L C 2.534 179.385 176.870 -0.031 0.000 1.077 173 L CA 1.777 56.639 54.840 0.038 0.000 0.747 173 L CB -0.961 41.130 42.059 0.054 0.000 0.896 173 L HN 0.232 nan 8.230 nan 0.000 0.432 174 H N 0.475 119.517 119.070 -0.048 0.000 2.321 174 H HA -0.218 4.344 4.556 0.010 0.000 0.300 174 H C 2.289 177.588 175.328 -0.047 0.000 1.087 174 H CA 2.007 58.020 56.048 -0.058 0.000 1.319 174 H CB 0.061 29.798 29.762 -0.041 0.000 1.379 174 H HN 0.087 nan 8.280 nan 0.000 0.501 175 K N -0.724 119.584 120.400 -0.155 0.000 2.063 175 K HA -0.137 4.187 4.320 0.007 0.000 0.208 175 K C 1.968 178.500 176.600 -0.113 0.000 1.048 175 K CA 1.814 58.017 56.287 -0.141 0.000 0.928 175 K CB -0.094 32.377 32.500 -0.049 0.000 0.713 175 K HN 0.352 nan 8.250 nan 0.000 0.442 176 T N 0.446 114.839 114.554 -0.268 0.000 2.737 176 T HA -0.134 4.221 4.350 0.007 0.000 0.265 176 T C 1.821 176.457 174.700 -0.108 0.000 1.038 176 T CA 1.437 63.421 62.100 -0.193 0.000 1.144 176 T CB -0.177 68.581 68.868 -0.183 0.000 0.866 176 T HN 0.343 nan 8.240 nan 0.000 0.434 177 R N 0.670 121.086 120.500 -0.141 0.000 2.075 177 R HA -0.065 4.280 4.340 0.007 0.000 0.232 177 R C 2.516 178.725 176.300 -0.151 0.000 1.126 177 R CA 1.136 57.155 56.100 -0.135 0.000 0.963 177 R CB -0.096 30.140 30.300 -0.107 0.000 0.858 177 R HN 0.320 nan 8.270 nan 0.000 0.435 178 Q N -0.389 119.308 119.800 -0.173 0.000 2.124 178 Q HA -0.196 4.149 4.340 0.007 0.000 0.202 178 Q C 1.902 177.907 176.000 0.008 0.000 0.977 178 Q CA 1.390 57.130 55.803 -0.105 0.000 0.850 178 Q CB -0.250 28.380 28.738 -0.180 0.000 0.901 178 Q HN 0.330 nan 8.270 nan 0.000 0.429 179 F N 1.133 120.978 119.950 -0.175 0.000 2.102 179 F HA -0.214 4.319 4.527 0.010 0.000 0.298 179 F C 1.999 177.494 175.800 -0.507 0.000 1.105 179 F CA 0.842 58.531 58.000 -0.518 0.000 1.239 179 F CB -0.235 38.401 39.000 -0.606 0.000 0.991 179 F HN -0.039 nan 8.300 nan 0.000 0.474 180 I N 0.912 121.216 120.570 -0.444 0.000 2.208 180 I HA -0.276 3.899 4.170 0.007 0.000 0.245 180 I C 2.267 178.009 176.117 -0.625 0.000 1.097 180 I CA 1.519 62.403 61.300 -0.694 0.000 1.363 180 I CB -0.921 36.561 38.000 -0.863 0.000 1.051 180 I HN 0.235 nan 8.210 nan 0.000 0.413 181 E N -1.012 118.938 120.200 -0.416 0.000 2.204 181 E HA -0.188 4.166 4.350 0.007 0.000 0.194 181 E C 2.355 178.775 176.600 -0.301 0.000 0.989 181 E CA 1.213 57.435 56.400 -0.296 0.000 0.824 181 E CB -0.266 29.349 29.700 -0.142 0.000 0.756 181 E HN 0.480 nan 8.360 nan 0.000 0.477 182 C N 0.655 119.739 119.300 -0.359 0.000 2.446 182 C HA -0.059 4.406 4.460 0.007 0.000 0.277 182 C C 2.536 177.234 174.990 -0.487 0.000 1.275 182 C CA 0.388 59.191 59.018 -0.359 0.000 1.727 182 C CB -0.778 26.740 27.740 -0.370 0.000 2.010 182 C HN 0.406 nan 8.230 nan 0.000 0.486 183 L N 0.338 121.148 121.223 -0.689 0.000 2.046 183 L HA -0.147 4.197 4.340 0.007 0.000 0.208 183 L C 2.787 179.340 176.870 -0.527 0.000 1.077 183 L CA 1.377 55.800 54.840 -0.696 0.000 0.747 183 L CB -0.826 40.740 42.059 -0.822 0.000 0.896 183 L HN 0.348 nan 8.230 nan 0.000 0.432 184 E N 0.115 120.055 120.200 -0.434 0.000 2.058 184 E HA -0.177 4.178 4.350 0.007 0.000 0.194 184 E C 2.385 178.878 176.600 -0.179 0.000 0.997 184 E CA 1.588 57.842 56.400 -0.244 0.000 0.801 184 E CB -0.140 29.453 29.700 -0.179 0.000 0.746 184 E HN 0.395 nan 8.360 nan 0.000 0.450 185 S N 0.798 116.383 115.700 -0.191 0.000 2.356 185 S HA -0.180 4.294 4.470 0.007 0.000 0.223 185 S C 1.944 176.442 174.600 -0.169 0.000 1.032 185 S CA 1.383 59.502 58.200 -0.136 0.000 1.005 185 S CB -0.178 62.949 63.200 -0.122 0.000 0.867 185 S HN 0.085 nan 8.310 nan 0.000 0.449 186 R N 1.608 121.959 120.500 -0.248 0.000 2.091 186 R HA 0.040 4.385 4.340 0.007 0.000 0.238 186 R C 1.999 178.127 176.300 -0.286 0.000 1.136 186 R CA 1.417 57.362 56.100 -0.259 0.000 0.959 186 R CB -0.959 29.146 30.300 -0.325 0.000 0.856 186 R HN 0.419 nan 8.270 nan 0.000 0.437 187 L N -0.470 120.505 121.223 -0.413 0.000 2.056 187 L HA -0.126 4.219 4.340 0.007 0.000 0.207 187 L C 2.343 179.027 176.870 -0.310 0.000 1.078 187 L CA 1.634 56.151 54.840 -0.538 0.000 0.749 187 L CB -0.465 40.905 42.059 -1.149 0.000 0.901 187 L HN 0.188 nan 8.230 nan 0.000 0.433 188 S N -0.396 115.221 115.700 -0.138 0.000 2.368 188 S HA -0.180 4.295 4.470 0.007 0.000 0.225 188 S C 1.790 176.380 174.600 -0.018 0.000 1.030 188 S CA 1.186 59.414 58.200 0.046 0.000 0.999 188 S CB -0.192 63.065 63.200 0.096 0.000 0.844 188 S HN 0.436 nan 8.310 nan 0.000 0.459 189 E N 1.123 121.285 120.200 -0.063 0.000 2.265 189 E HA -0.024 4.330 4.350 0.007 0.000 0.196 189 E C 1.118 177.682 176.600 -0.060 0.000 0.996 189 E CA 0.517 56.882 56.400 -0.057 0.000 0.832 189 E CB -0.081 29.576 29.700 -0.071 0.000 0.756 189 E HN 0.384 nan 8.360 nan 0.000 0.491 190 N N -0.303 118.346 118.700 -0.085 0.000 2.280 190 N HA 0.009 4.753 4.740 0.007 0.000 0.192 190 N C 0.680 176.160 175.510 -0.051 0.000 1.109 190 N CA 0.688 53.692 53.050 -0.077 0.000 0.855 190 N CB 1.334 39.752 38.487 -0.114 0.000 0.974 190 N HN 0.204 nan 8.380 nan 0.000 0.482 191 G N 0.958 109.740 108.800 -0.030 0.000 2.160 191 G HA2 -0.258 3.707 3.960 0.007 0.000 0.251 191 G HA3 -0.258 3.707 3.960 0.007 0.000 0.251 191 G C 0.105 175.016 174.900 0.017 0.000 1.008 191 G CA 0.099 45.200 45.100 0.002 0.000 0.724 191 G HN 0.153 nan 8.290 nan 0.000 0.514 192 V N 1.654 121.569 119.914 0.003 0.000 2.686 192 V HA 0.406 4.531 4.120 0.007 0.000 0.295 192 V C 1.023 177.234 176.094 0.195 0.000 1.055 192 V CA -0.521 61.796 62.300 0.029 0.000 1.050 192 V CB 1.341 33.089 31.823 -0.125 0.000 0.984 192 V HN 0.260 nan 8.190 nan 0.000 0.482 193 I N 2.865 123.534 120.570 0.165 0.000 2.392 193 I HA 0.319 4.494 4.170 0.007 0.000 0.295 193 I C 0.696 176.934 176.117 0.200 0.000 0.985 193 I CA -0.048 61.344 61.300 0.154 0.000 1.221 193 I CB 1.536 39.577 38.000 0.069 0.000 1.366 193 I HN 0.603 nan 8.210 nan 0.000 0.467 194 S N 3.484 119.234 115.700 0.083 0.000 2.573 194 S HA 0.430 4.904 4.470 0.007 0.000 0.277 194 S C 0.594 175.227 174.600 0.056 0.000 1.346 194 S CA -0.276 57.940 58.200 0.027 0.000 1.034 194 S CB 1.031 64.105 63.200 -0.210 0.000 0.879 194 S HN 0.888 nan 8.310 nan 0.000 0.528 195 G N 0.141 108.988 108.800 0.078 0.000 2.971 195 G HA2 0.431 4.395 3.960 0.007 0.000 0.235 195 G HA3 0.431 4.395 3.960 0.007 0.000 0.235 195 G C -1.204 173.723 174.900 0.045 0.000 1.351 195 G CA -0.804 44.334 45.100 0.065 0.000 1.039 195 G HN 0.639 nan 8.290 nan 0.000 0.563 196 Q N -0.259 119.570 119.800 0.048 0.000 2.344 196 Q HA 0.259 4.603 4.340 0.007 0.000 0.253 196 Q C -0.188 175.844 176.000 0.054 0.000 1.050 196 Q CA -0.403 55.426 55.803 0.043 0.000 0.912 196 Q CB 1.217 29.977 28.738 0.036 0.000 1.258 196 Q HN 0.440 nan 8.270 nan 0.000 0.443 197 C N 6.378 125.714 119.300 0.061 0.000 2.648 197 C HA 0.244 4.708 4.460 0.007 0.000 0.419 197 C C -1.684 173.358 174.990 0.087 0.000 1.352 197 C CA -1.465 57.607 59.018 0.089 0.000 1.816 197 C CB -0.282 27.528 27.740 0.117 0.000 2.598 197 C HN 0.626 nan 8.230 nan 0.000 0.598 198 P HA 0.124 nan 4.420 nan 0.000 0.271 198 P C 0.204 177.544 177.300 0.066 0.000 1.220 198 P CA 0.430 63.553 63.100 0.037 0.000 0.768 198 P CB 0.480 32.158 31.700 -0.036 0.000 0.848 199 E N 1.298 121.526 120.200 0.047 0.000 2.463 199 E HA -0.119 4.236 4.350 0.007 0.000 0.201 199 E C 1.621 178.242 176.600 0.035 0.000 1.045 199 E CA 1.143 57.570 56.400 0.044 0.000 0.872 199 E CB -0.054 29.664 29.700 0.029 0.000 0.797 199 E HN 0.560 nan 8.360 nan 0.000 0.538 200 S N 0.193 115.914 115.700 0.036 0.000 2.470 200 S HA -0.043 4.431 4.470 0.007 0.000 0.225 200 S C 0.522 175.142 174.600 0.033 0.000 1.006 200 S CA 0.161 58.377 58.200 0.027 0.000 0.934 200 S CB 0.184 63.401 63.200 0.028 0.000 0.778 200 S HN -0.015 nan 8.310 nan 0.000 0.517 201 D N 1.120 121.567 120.400 0.079 0.000 2.387 201 D HA 0.619 5.263 4.640 0.007 0.000 0.255 201 D C -0.173 176.188 176.300 0.102 0.000 1.081 201 D CA -0.411 53.659 54.000 0.117 0.000 0.994 201 D CB 1.860 42.809 40.800 0.249 0.000 1.127 201 D HN 0.256 nan 8.370 nan 0.000 0.513 202 V N -1.436 118.536 119.914 0.097 0.000 3.001 202 V HA 0.942 5.066 4.120 0.007 0.000 0.314 202 V C -1.119 175.095 176.094 0.200 0.000 1.099 202 V CA -0.883 61.403 62.300 -0.023 0.000 0.989 202 V CB 1.785 33.410 31.823 -0.329 0.000 1.040 202 V HN 0.893 nan 8.190 nan 0.000 0.434 203 H N 0.871 120.025 119.070 0.142 0.000 3.094 203 H HA 0.822 5.386 4.556 0.013 0.000 0.335 203 H C -3.287 172.067 175.328 0.045 0.000 1.254 203 H CA -1.300 54.885 56.048 0.229 0.000 1.240 203 H CB 1.308 31.312 29.762 0.403 0.000 1.936 203 H HN 0.681 nan 8.280 nan 0.000 0.536 204 P HA 0.072 nan 4.420 nan 0.000 0.276 204 P C 0.435 177.766 177.300 0.052 0.000 1.261 204 P CA -0.397 62.594 63.100 -0.182 0.000 0.800 204 P CB 1.499 32.921 31.700 -0.465 0.000 1.066 205 E N 1.098 121.306 120.200 0.014 0.000 2.204 205 E HA -0.172 4.183 4.350 0.007 0.000 0.195 205 E C 1.232 177.898 176.600 0.110 0.000 0.990 205 E CA 1.172 57.624 56.400 0.088 0.000 0.821 205 E CB -0.240 29.477 29.700 0.028 0.000 0.750 205 E HN 0.454 nan 8.360 nan 0.000 0.477 206 N N -0.541 118.203 118.700 0.073 0.000 2.494 206 N HA -0.131 4.614 4.740 0.007 0.000 0.182 206 N C -0.054 175.629 175.510 0.288 0.000 1.076 206 N CA 0.262 53.388 53.050 0.126 0.000 0.908 206 N CB -0.439 38.105 38.487 0.094 0.000 0.967 206 N HN -0.004 nan 8.380 nan 0.000 0.449 207 W N 2.002 123.340 121.300 0.064 0.000 2.342 207 W HA 0.408 5.078 4.660 0.016 0.000 0.310 207 W C 0.900 177.355 176.519 -0.108 0.000 1.128 207 W CA -1.133 56.224 57.345 0.020 0.000 1.322 207 W CB 1.121 30.640 29.460 0.099 0.000 1.251 207 W HN -0.103 nan 8.180 nan 0.000 0.439 208 K N 2.192 122.584 120.400 -0.014 0.000 2.356 208 K HA 0.023 4.348 4.320 0.007 0.000 0.195 208 K C 0.616 176.880 176.600 -0.561 0.000 1.037 208 K CA 0.860 56.930 56.287 -0.361 0.000 1.014 208 K CB 0.332 32.485 32.500 -0.578 0.000 0.815 208 K HN 0.494 nan 8.250 nan 0.000 0.507 209 Y N -0.580 119.672 120.300 -0.079 0.000 2.572 209 Y HA 0.224 4.789 4.550 0.024 0.000 0.274 209 Y C 0.822 176.677 175.900 -0.075 0.000 1.135 209 Y CA -0.623 57.419 58.100 -0.097 0.000 1.230 209 Y CB 0.537 38.910 38.460 -0.145 0.000 1.293 209 Y HN -0.249 nan 8.280 nan 0.000 0.501 210 L N 1.873 123.129 121.223 0.055 0.000 2.395 210 L HA 0.427 4.772 4.340 0.007 0.000 0.269 210 L C 0.346 177.439 176.870 0.372 0.000 1.133 210 L CA 0.104 54.957 54.840 0.021 0.000 0.812 210 L CB 1.089 42.840 42.059 -0.515 0.000 1.125 210 L HN 0.257 nan 8.230 nan 0.000 0.452 211 S N 2.129 118.136 115.700 0.512 0.000 2.596 211 S HA 0.650 5.124 4.470 0.007 0.000 0.270 211 S C -1.277 173.774 174.600 0.751 0.000 1.155 211 S CA -0.796 57.824 58.200 0.699 0.000 0.827 211 S CB 2.357 65.848 63.200 0.485 0.000 1.130 211 S HN 0.509 nan 8.310 nan 0.000 0.467 212 Y N 0.989 121.587 120.300 0.496 0.000 2.581 212 Y HA 0.814 5.367 4.550 0.005 0.000 0.345 212 Y C -0.770 175.184 175.900 0.089 0.000 1.036 212 Y CA -0.680 57.575 58.100 0.258 0.000 1.042 212 Y CB 1.650 40.350 38.460 0.400 0.000 1.289 212 Y HN 1.237 nan 8.280 nan 0.000 0.471 213 R N 3.661 123.511 120.500 -1.082 0.000 2.690 213 R HA 0.360 4.705 4.340 0.007 0.000 0.269 213 R C -2.350 173.308 176.300 -1.070 0.000 1.037 213 R CA -0.947 54.617 56.100 -0.894 0.000 0.877 213 R CB 1.421 31.555 30.300 -0.276 0.000 1.255 213 R HN 0.724 nan 8.270 nan 0.000 0.467 214 N N 1.720 120.055 118.700 -0.608 0.000 2.476 214 N HA 0.045 4.789 4.740 0.007 0.000 0.257 214 N C -0.004 175.401 175.510 -0.176 0.000 0.970 214 N CA -0.301 52.545 53.050 -0.341 0.000 0.938 214 N CB 1.715 40.118 38.487 -0.140 0.000 1.144 214 N HN 0.839 nan 8.380 nan 0.000 0.500 215 E N 2.850 122.986 120.200 -0.106 0.000 2.472 215 E HA -0.106 4.248 4.350 0.007 0.000 0.200 215 E C 0.706 177.308 176.600 0.004 0.000 1.046 215 E CA 0.550 56.947 56.400 -0.004 0.000 0.871 215 E CB 0.103 29.868 29.700 0.109 0.000 0.806 215 E HN 0.404 nan 8.360 nan 0.000 0.533 216 L N 0.498 121.695 121.223 -0.043 0.000 2.341 216 L HA 0.102 4.447 4.340 0.007 0.000 0.214 216 L C 1.784 178.641 176.870 -0.021 0.000 1.115 216 L CA 1.155 55.977 54.840 -0.031 0.000 0.820 216 L CB 0.084 42.100 42.059 -0.071 0.000 0.944 216 L HN 0.046 nan 8.230 nan 0.000 0.452 217 R N -1.550 118.931 120.500 -0.031 0.000 2.565 217 R HA 0.310 4.654 4.340 0.007 0.000 0.347 217 R C -0.102 176.187 176.300 -0.020 0.000 1.010 217 R CA 0.176 56.266 56.100 -0.018 0.000 1.126 217 R CB 0.606 30.900 30.300 -0.009 0.000 1.331 217 R HN 0.290 nan 8.270 nan 0.000 0.552 218 S N -1.536 114.149 115.700 -0.025 0.000 2.625 218 S HA 0.749 5.223 4.470 0.007 0.000 0.271 218 S C -0.212 174.385 174.600 -0.005 0.000 1.161 218 S CA -0.833 57.354 58.200 -0.022 0.000 0.820 218 S CB 2.144 65.316 63.200 -0.046 0.000 1.137 218 S HN 0.103 nan 8.310 nan 0.000 0.470 219 G N -0.347 108.454 108.800 0.003 0.000 2.597 219 G HA2 0.543 4.508 3.960 0.007 0.000 0.317 219 G HA3 0.543 4.508 3.960 0.007 0.000 0.317 219 G C 0.039 174.954 174.900 0.024 0.000 1.230 219 G CA -1.100 44.011 45.100 0.018 0.000 0.996 219 G HN 0.720 nan 8.290 nan 0.000 0.490 220 R N -0.503 120.019 120.500 0.037 0.000 2.307 220 R HA 0.039 4.384 4.340 0.007 0.000 0.199 220 R C -0.405 175.912 176.300 0.027 0.000 1.000 220 R CA 0.372 56.496 56.100 0.041 0.000 1.023 220 R CB 0.196 30.528 30.300 0.055 0.000 0.908 220 R HN 0.387 nan 8.270 nan 0.000 0.473 221 D N 1.135 121.549 120.400 0.023 0.000 2.347 221 D HA 0.136 4.781 4.640 0.007 0.000 0.235 221 D C 0.388 176.696 176.300 0.013 0.000 1.149 221 D CA 0.148 54.158 54.000 0.018 0.000 0.850 221 D CB 1.562 42.372 40.800 0.017 0.000 1.061 221 D HN 0.137 nan 8.370 nan 0.000 0.487 222 G N 1.010 109.818 108.800 0.014 0.000 2.684 222 G HA2 0.531 4.496 3.960 0.007 0.000 0.255 222 G HA3 0.531 4.496 3.960 0.007 0.000 0.255 222 G C 0.197 175.101 174.900 0.007 0.000 1.219 222 G CA -0.193 44.914 45.100 0.011 0.000 0.901 222 G HN 0.591 nan 8.290 nan 0.000 0.548 223 G N -1.724 107.077 108.800 0.003 0.000 2.384 223 G HA2 0.295 4.259 3.960 0.007 0.000 0.300 223 G HA3 0.295 4.259 3.960 0.007 0.000 0.300 223 G C 0.221 175.117 174.900 -0.007 0.000 1.582 223 G CA 0.314 45.414 45.100 -0.000 0.000 0.875 223 G HN 0.622 nan 8.290 nan 0.000 0.628 224 E N 0.482 120.677 120.200 -0.008 0.000 2.118 224 E HA -0.178 4.177 4.350 0.007 0.000 0.195 224 E C 2.278 178.867 176.600 -0.017 0.000 0.992 224 E CA 1.524 57.915 56.400 -0.014 0.000 0.804 224 E CB -0.011 29.682 29.700 -0.012 0.000 0.741 224 E HN 0.544 nan 8.360 nan 0.000 0.458 225 M N 0.515 120.107 119.600 -0.013 0.000 2.067 225 M HA -0.256 4.229 4.480 0.007 0.000 0.260 225 M C 2.502 178.793 176.300 -0.016 0.000 1.069 225 M CA 1.997 57.289 55.300 -0.013 0.000 1.117 225 M CB -0.090 32.504 32.600 -0.009 0.000 1.334 225 M HN 0.114 nan 8.290 nan 0.000 0.407 226 Q N -0.037 119.754 119.800 -0.015 0.000 2.050 226 Q HA -0.216 4.128 4.340 0.007 0.000 0.202 226 Q C 1.978 177.959 176.000 -0.031 0.000 0.980 226 Q CA 1.809 57.601 55.803 -0.019 0.000 0.840 226 Q CB -0.085 28.644 28.738 -0.015 0.000 0.898 226 Q HN 0.505 nan 8.270 nan 0.000 0.424 227 R N -0.072 120.407 120.500 -0.034 0.000 2.096 227 R HA -0.159 4.185 4.340 0.007 0.000 0.235 227 R C 2.421 178.683 176.300 -0.062 0.000 1.127 227 R CA 1.630 57.697 56.100 -0.054 0.000 0.968 227 R CB -0.236 30.034 30.300 -0.050 0.000 0.861 227 R HN 0.454 nan 8.270 nan 0.000 0.440 228 Q N -0.022 119.752 119.800 -0.044 0.000 2.124 228 Q HA -0.111 4.233 4.340 0.007 0.000 0.202 228 Q C 2.047 178.027 176.000 -0.034 0.000 0.977 228 Q CA 1.463 57.243 55.803 -0.039 0.000 0.850 228 Q CB 0.014 28.735 28.738 -0.028 0.000 0.901 228 Q HN 0.375 nan 8.270 nan 0.000 0.429 229 A N 0.333 123.136 122.820 -0.028 0.000 1.930 229 A HA -0.125 4.199 4.320 0.007 0.000 0.217 229 A C 1.942 179.518 177.584 -0.013 0.000 1.175 229 A CA 0.860 52.886 52.037 -0.017 0.000 0.627 229 A CB -0.517 18.475 19.000 -0.013 0.000 0.815 229 A HN 0.362 nan 8.150 nan 0.000 0.443 230 L N -0.905 120.298 121.223 -0.033 0.000 2.141 230 L HA -0.124 4.221 4.340 0.007 0.000 0.209 230 L C 2.583 179.413 176.870 -0.067 0.000 1.094 230 L CA 0.892 55.714 54.840 -0.029 0.000 0.763 230 L CB -0.395 41.617 42.059 -0.078 0.000 0.908 230 L HN 0.352 nan 8.230 nan 0.000 0.437 231 R N 0.501 120.934 120.500 -0.111 0.000 2.285 231 R HA -0.139 4.206 4.340 0.007 0.000 0.213 231 R C 1.520 177.873 176.300 0.088 0.000 1.068 231 R CA 1.074 57.137 56.100 -0.063 0.000 1.004 231 R CB -0.131 30.148 30.300 -0.035 0.000 0.873 231 R HN 0.601 nan 8.270 nan 0.000 0.467 232 E N 0.455 120.680 120.200 0.042 0.000 2.481 232 E HA 0.057 4.411 4.350 0.007 0.000 0.198 232 E C -0.305 176.321 176.600 0.043 0.000 1.027 232 E CA -0.221 56.189 56.400 0.017 0.000 0.900 232 E CB 0.255 29.945 29.700 -0.017 0.000 0.993 232 E HN 0.041 nan 8.360 nan 0.000 0.482 233 E N 3.256 123.534 120.200 0.129 0.000 2.480 233 E HA -0.019 4.336 4.350 0.007 0.000 0.258 233 E C -1.433 175.263 176.600 0.160 0.000 0.984 233 E CA -1.512 54.999 56.400 0.186 0.000 0.930 233 E CB 1.093 31.001 29.700 0.347 0.000 0.936 233 E HN 0.148 nan 8.360 nan 0.000 0.466 234 P HA -0.188 nan 4.420 nan 0.000 0.218 234 P C 1.455 178.875 177.300 0.199 0.000 1.148 234 P CA 1.000 64.168 63.100 0.112 0.000 0.822 234 P CB 0.011 31.798 31.700 0.146 0.000 0.784 235 F N 0.138 120.134 119.950 0.076 0.000 2.102 235 F HA -0.218 4.312 4.527 0.005 0.000 0.298 235 F C 2.571 178.300 175.800 -0.118 0.000 1.105 235 F CA 1.279 59.265 58.000 -0.023 0.000 1.239 235 F CB -1.054 37.932 39.000 -0.024 0.000 0.991 235 F HN -0.220 nan 8.300 nan 0.000 0.474 236 Y N 1.377 121.531 120.300 -0.244 0.000 2.181 236 Y HA -0.174 4.379 4.550 0.005 0.000 0.288 236 Y C 2.499 178.260 175.900 -0.231 0.000 1.146 236 Y CA 1.883 59.712 58.100 -0.451 0.000 1.164 236 Y CB -0.538 37.711 38.460 -0.353 0.000 0.982 236 Y HN -0.016 nan 8.280 nan 0.000 0.515 237 R N -0.192 120.221 120.500 -0.145 0.000 2.096 237 R HA -0.134 4.210 4.340 0.007 0.000 0.235 237 R C 2.237 178.554 176.300 0.028 0.000 1.127 237 R CA 1.705 57.745 56.100 -0.101 0.000 0.968 237 R CB -0.529 29.741 30.300 -0.051 0.000 0.861 237 R HN 0.381 nan 8.270 nan 0.000 0.440 238 L N 0.074 121.332 121.223 0.058 0.000 2.201 238 L HA -0.094 4.250 4.340 0.007 0.000 0.212 238 L C 2.240 178.994 176.870 -0.194 0.000 1.105 238 L CA 0.680 55.500 54.840 -0.033 0.000 0.775 238 L CB -0.162 41.840 42.059 -0.095 0.000 0.913 238 L HN 0.193 nan 8.230 nan 0.000 0.440 239 M N -1.037 118.361 119.600 -0.337 0.000 2.506 239 M HA -0.013 4.472 4.480 0.007 0.000 0.260 239 M C 2.017 178.225 176.300 -0.152 0.000 1.104 239 M CA 1.368 56.535 55.300 -0.221 0.000 1.112 239 M CB -0.794 31.728 32.600 -0.130 0.000 1.401 239 M HN 0.401 nan 8.290 nan 0.000 0.473 240 T N -3.748 110.595 114.554 -0.352 0.000 2.987 240 T HA 0.231 4.585 4.350 0.007 0.000 0.248 240 T C 0.788 175.365 174.700 -0.205 0.000 0.997 240 T CA -0.263 61.597 62.100 -0.400 0.000 1.013 240 T CB 0.709 69.095 68.868 -0.803 0.000 1.077 240 T HN 0.233 nan 8.240 nan 0.000 0.483 241 E N 0.000 120.142 120.200 -0.097 0.000 2.725 241 E HA 0.000 4.354 4.350 0.007 0.000 0.291 241 E CA 0.000 56.420 56.400 0.033 0.000 0.976 241 E CB 0.000 29.763 29.700 0.105 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440