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 2gde_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.016 38.000 0.026 0.000 1.214 17 V N 5.433 125.384 119.914 0.062 0.000 2.398 17 V HA 0.457 4.555 4.120 -0.037 0.000 0.286 17 V C 0.624 176.752 176.094 0.057 0.000 1.026 17 V CA -0.336 61.997 62.300 0.055 0.000 0.868 17 V CB 1.428 33.283 31.823 0.054 0.000 0.982 17 V HN 0.863 nan 8.190 nan 0.000 0.443 18 E N 1.922 122.149 120.200 0.045 0.000 2.513 18 E HA -0.175 4.153 4.350 -0.037 0.000 0.257 18 E C 0.496 177.126 176.600 0.049 0.000 1.098 18 E CA 0.978 57.404 56.400 0.043 0.000 0.752 18 E CB -1.012 28.715 29.700 0.046 0.000 1.324 18 E HN 0.998 nan 8.360 nan 0.000 0.403 19 G N -0.783 108.040 108.800 0.040 0.000 2.857 19 G HA2 0.691 4.628 3.960 -0.037 0.000 0.217 19 G HA3 0.691 4.628 3.960 -0.037 0.000 0.217 19 G C -0.324 174.586 174.900 0.018 0.000 1.357 19 G CA 0.059 45.179 45.100 0.033 0.000 1.033 19 G HN 0.093 nan 8.290 nan 0.000 0.571 20 S N -0.697 115.006 115.700 0.006 0.000 2.632 20 S HA 0.457 4.904 4.470 -0.037 0.000 0.289 20 S C -1.521 173.070 174.600 -0.014 0.000 1.115 20 S CA -0.650 57.551 58.200 0.001 0.000 0.889 20 S CB 1.779 64.983 63.200 0.007 0.000 1.116 20 S HN 0.506 nan 8.310 nan 0.000 0.486 21 D N 2.131 122.528 120.400 -0.005 0.000 2.525 21 D HA 0.360 4.977 4.640 -0.037 0.000 0.235 21 D C 0.282 176.590 176.300 0.012 0.000 1.137 21 D CA 0.440 54.439 54.000 -0.002 0.000 0.868 21 D CB 0.285 41.108 40.800 0.038 0.000 1.180 21 D HN 0.648 nan 8.370 nan 0.000 0.465 22 A N 2.844 125.670 122.820 0.010 0.000 2.351 22 A HA 0.197 4.495 4.320 -0.037 0.000 0.257 22 A C 0.526 178.180 177.584 0.116 0.000 1.087 22 A CA -0.445 51.605 52.037 0.022 0.000 0.798 22 A CB 0.283 19.257 19.000 -0.044 0.000 1.033 22 A HN 0.553 nan 8.150 nan 0.000 0.488 23 E N 0.722 120.922 120.200 -0.001 0.000 2.392 23 E HA 0.180 4.508 4.350 -0.037 0.000 0.259 23 E C -0.166 176.355 176.600 -0.132 0.000 1.108 23 E CA -0.537 55.831 56.400 -0.054 0.000 0.916 23 E CB 0.457 30.116 29.700 -0.069 0.000 0.989 23 E HN 0.464 nan 8.360 nan 0.000 0.432 24 I N 1.883 122.312 120.570 -0.236 0.000 2.752 24 I HA -0.076 4.072 4.170 -0.037 0.000 0.289 24 I C 1.570 177.616 176.117 -0.119 0.000 1.197 24 I CA 1.078 62.233 61.300 -0.242 0.000 1.432 24 I CB -0.692 37.197 38.000 -0.185 0.000 1.359 24 I HN 0.943 nan 8.210 nan 0.000 0.571 25 G N 5.545 114.301 108.800 -0.074 0.000 2.196 25 G HA2 -0.378 3.560 3.960 -0.037 0.000 0.268 25 G HA3 -0.378 3.560 3.960 -0.037 0.000 0.268 25 G C 1.031 175.752 174.900 -0.298 0.000 0.975 25 G CA 0.708 45.716 45.100 -0.154 0.000 0.648 25 G HN 0.684 nan 8.290 nan 0.000 0.538 26 M N 0.013 119.445 119.600 -0.280 0.000 2.358 26 M HA 0.213 4.670 4.480 -0.037 0.000 0.264 26 M C 1.273 177.208 176.300 -0.609 0.000 1.064 26 M CA 2.081 57.168 55.300 -0.354 0.000 1.093 26 M CB 0.197 32.655 32.600 -0.236 0.000 1.401 26 M HN 0.350 nan 8.290 nan 0.000 0.440 27 S N 0.521 115.814 115.700 -0.678 0.000 2.407 27 S HA 0.344 4.792 4.470 -0.037 0.000 0.166 27 S C -2.122 171.823 174.600 -1.091 0.000 1.445 27 S CA -1.105 56.474 58.200 -1.035 0.000 1.260 27 S CB 0.632 63.492 63.200 -0.566 0.000 1.401 27 S HN 0.257 nan 8.310 nan 0.000 0.379 28 P HA 0.068 nan 4.420 nan 0.000 0.242 28 P C 0.564 177.659 177.300 -0.343 0.000 1.197 28 P CA 0.255 63.012 63.100 -0.572 0.000 0.765 28 P CB -0.388 31.053 31.700 -0.432 0.000 0.936 29 W N -1.274 120.004 121.300 -0.037 0.000 3.211 29 W HA 0.424 5.067 4.660 -0.029 0.000 0.292 29 W C 0.606 177.146 176.519 0.035 0.000 1.268 29 W CA -0.585 56.755 57.345 -0.008 0.000 1.702 29 W CB -1.339 28.107 29.460 -0.023 0.000 1.092 29 W HN -0.174 nan 8.180 nan 0.000 0.643 30 Q N 2.225 122.041 119.800 0.026 0.000 2.300 30 Q HA 0.304 4.622 4.340 -0.037 0.000 0.280 30 Q C -0.766 175.370 176.000 0.227 0.000 1.033 30 Q CA 0.331 56.200 55.803 0.109 0.000 0.903 30 Q CB 0.877 29.562 28.738 -0.088 0.000 1.195 30 Q HN 0.105 nan 8.270 nan 0.000 0.386 31 V N 5.653 125.742 119.914 0.292 0.000 2.656 31 V HA 0.420 4.518 4.120 -0.037 0.000 0.307 31 V C -0.426 175.892 176.094 0.375 0.000 1.051 31 V CA -0.840 61.635 62.300 0.292 0.000 0.893 31 V CB 1.890 33.849 31.823 0.227 0.000 0.999 31 V HN 0.921 nan 8.190 nan 0.000 0.426 32 M N 5.343 125.105 119.600 0.270 0.000 2.129 32 M HA 0.532 4.989 4.480 -0.037 0.000 0.348 32 M C -1.281 175.108 176.300 0.149 0.000 1.116 32 M CA -0.566 54.836 55.300 0.170 0.000 1.022 32 M CB 0.901 33.374 32.600 -0.212 0.000 1.599 32 M HN 0.528 nan 8.290 nan 0.000 0.449 33 L N 5.717 127.042 121.223 0.169 0.000 2.313 33 L HA 0.321 4.638 4.340 -0.037 0.000 0.282 33 L C -0.947 176.030 176.870 0.178 0.000 1.092 33 L CA -0.085 54.845 54.840 0.149 0.000 0.831 33 L CB 0.164 42.288 42.059 0.109 0.000 1.159 33 L HN 0.646 nan 8.230 nan 0.000 0.442 34 F N 4.353 124.299 119.950 -0.007 0.000 2.467 34 F HA 0.462 4.977 4.527 -0.019 0.000 0.336 34 F C 0.537 176.327 175.800 -0.016 0.000 1.123 34 F CA -0.623 57.361 58.000 -0.026 0.000 0.964 34 F CB 1.276 40.252 39.000 -0.041 0.000 1.136 34 F HN 0.426 nan 8.300 nan 0.000 0.447 35 R N 2.623 122.778 120.500 -0.574 0.000 2.697 35 R HA 0.290 4.608 4.340 -0.037 0.000 0.262 35 R C 1.286 177.284 176.300 -0.503 0.000 1.255 35 R CA 0.716 56.561 56.100 -0.425 0.000 1.136 35 R CB 0.739 30.830 30.300 -0.349 0.000 1.169 35 R HN 1.032 nan 8.270 nan 0.000 0.594 36 S N -0.089 115.549 115.700 -0.103 0.000 3.905 36 S HA -0.233 4.214 4.470 -0.037 0.000 0.537 36 S C -1.692 172.854 174.600 -0.091 0.000 0.934 36 S CA 1.253 59.406 58.200 -0.079 0.000 3.401 36 S CB -2.864 60.296 63.200 -0.067 0.000 2.340 36 S HN 0.757 nan 8.310 nan 0.000 0.480 37 P HA 0.309 nan 4.420 nan 0.000 0.274 37 P C -0.778 176.407 177.300 -0.191 0.000 1.291 37 P CA 0.003 63.040 63.100 -0.104 0.000 0.815 37 P CB 0.099 31.749 31.700 -0.084 0.000 0.897 38 Q N 3.085 122.782 119.800 -0.172 0.000 2.292 38 Q HA -0.005 4.312 4.340 -0.037 0.000 0.290 38 Q C 0.559 176.328 176.000 -0.386 0.000 1.161 38 Q CA 0.934 56.550 55.803 -0.311 0.000 0.974 38 Q CB 0.024 28.809 28.738 0.077 0.000 1.136 38 Q HN 0.572 nan 8.270 nan 0.000 0.398 39 E N 2.075 121.793 120.200 -0.804 0.000 2.407 39 E HA 0.318 4.646 4.350 -0.037 0.000 0.279 39 E C -1.452 174.888 176.600 -0.435 0.000 1.012 39 E CA -1.004 55.152 56.400 -0.408 0.000 0.800 39 E CB 0.796 30.380 29.700 -0.192 0.000 1.276 39 E HN 0.358 nan 8.360 nan 0.000 0.452 40 L N 2.621 123.811 121.223 -0.056 0.000 2.455 40 L HA 0.147 4.465 4.340 -0.037 0.000 0.272 40 L C 0.057 176.923 176.870 -0.007 0.000 1.174 40 L CA -0.021 54.846 54.840 0.045 0.000 0.869 40 L CB 0.304 42.408 42.059 0.075 0.000 1.130 40 L HN 0.748 nan 8.230 nan 0.000 0.474 41 L N 4.049 125.279 121.223 0.012 0.000 2.262 41 L HA 0.192 4.510 4.340 -0.037 0.000 0.197 41 L C 0.439 177.351 176.870 0.070 0.000 1.073 41 L CA 0.258 55.109 54.840 0.019 0.000 0.800 41 L CB 0.274 42.331 42.059 -0.003 0.000 0.987 41 L HN 0.640 nan 8.230 nan 0.000 0.470 42 c N -2.159 116.504 118.600 0.105 0.000 3.284 42 c HA 0.618 5.165 4.570 -0.037 0.000 0.348 42 c C 0.362 174.573 174.090 0.202 0.000 1.448 42 c CA -0.920 55.486 56.329 0.129 0.000 1.223 42 c CB 1.049 43.598 42.510 0.065 0.000 1.588 42 c HN 0.449 nan 8.230 nan 0.000 0.451 43 G N -0.067 108.863 108.800 0.216 0.000 2.557 43 G HA2 0.896 4.834 3.960 -0.037 0.000 0.302 43 G HA3 0.896 4.834 3.960 -0.037 0.000 0.302 43 G C -0.754 174.270 174.900 0.207 0.000 1.311 43 G CA 0.353 45.614 45.100 0.268 0.000 1.030 43 G HN 1.709 nan 8.290 nan 0.000 0.509 44 A N -1.219 121.737 122.820 0.226 0.000 2.515 44 A HA 0.789 5.086 4.320 -0.037 0.000 0.292 44 A C -0.464 177.258 177.584 0.229 0.000 1.065 44 A CA 0.191 52.352 52.037 0.206 0.000 0.641 44 A CB 0.882 19.998 19.000 0.194 0.000 1.306 44 A HN 2.119 nan 8.150 nan 0.000 0.441 45 S N -0.552 115.284 115.700 0.227 0.000 2.569 45 S HA 0.726 5.174 4.470 -0.037 0.000 0.280 45 S C -1.168 173.575 174.600 0.239 0.000 1.111 45 S CA -0.590 57.762 58.200 0.253 0.000 0.887 45 S CB 1.480 64.821 63.200 0.235 0.000 1.095 45 S HN 1.895 nan 8.310 nan 0.000 0.476 46 L N 3.024 124.404 121.223 0.261 0.000 2.265 46 L HA 0.590 4.908 4.340 -0.037 0.000 0.288 46 L C 0.372 177.354 176.870 0.187 0.000 1.058 46 L CA -0.370 54.607 54.840 0.228 0.000 0.809 46 L CB 0.636 42.823 42.059 0.214 0.000 1.179 46 L HN 0.877 nan 8.230 nan 0.000 0.429 47 I N 1.074 121.756 120.570 0.188 0.000 4.227 47 I HA 0.423 4.571 4.170 -0.037 0.000 0.334 47 I C 0.343 176.550 176.117 0.150 0.000 1.341 47 I CA 0.243 61.620 61.300 0.129 0.000 1.123 47 I CB 0.178 38.247 38.000 0.114 0.000 1.097 47 I HN 0.589 nan 8.210 nan 0.000 0.399 48 S N 0.450 116.298 115.700 0.246 0.000 2.757 48 S HA 0.242 4.690 4.470 -0.037 0.000 0.285 48 S C -0.015 174.838 174.600 0.423 0.000 1.196 48 S CA 0.080 58.465 58.200 0.308 0.000 0.856 48 S CB 0.886 64.280 63.200 0.323 0.000 1.212 48 S HN 0.243 nan 8.310 nan 0.000 0.516 49 D N -0.259 120.397 120.400 0.425 0.000 2.348 49 D HA 0.038 4.655 4.640 -0.037 0.000 0.216 49 D C 1.165 177.534 176.300 0.114 0.000 0.970 49 D CA 0.630 54.770 54.000 0.233 0.000 0.889 49 D CB -0.151 40.512 40.800 -0.229 0.000 0.912 49 D HN 0.518 nan 8.370 nan 0.000 0.524 50 R N -2.108 118.461 120.500 0.116 0.000 2.541 50 R HA 0.237 4.555 4.340 -0.037 0.000 0.332 50 R C -0.897 175.222 176.300 -0.302 0.000 0.951 50 R CA -0.387 55.650 56.100 -0.105 0.000 1.136 50 R CB 0.699 30.889 30.300 -0.183 0.000 1.449 50 R HN 0.012 nan 8.270 nan 0.000 0.531 51 W N 0.140 121.495 121.300 0.092 0.000 2.739 51 W HA 0.511 5.148 4.660 -0.037 0.000 0.331 51 W C -0.903 175.679 176.519 0.106 0.000 1.049 51 W CA -0.695 56.700 57.345 0.083 0.000 1.234 51 W CB 1.882 31.368 29.460 0.043 0.000 1.404 51 W HN -0.363 nan 8.180 nan 0.000 0.477 52 V N 4.595 124.720 119.914 0.352 0.000 2.656 52 V HA 0.468 4.566 4.120 -0.037 0.000 0.307 52 V C -0.996 175.271 176.094 0.289 0.000 1.051 52 V CA -1.063 61.399 62.300 0.271 0.000 0.893 52 V CB 1.785 33.728 31.823 0.200 0.000 0.999 52 V HN 0.329 nan 8.190 nan 0.000 0.426 53 L N 3.858 125.230 121.223 0.249 0.000 2.317 53 L HA 0.866 5.184 4.340 -0.037 0.000 0.281 53 L C -0.023 176.972 176.870 0.210 0.000 1.024 53 L CA 0.837 55.821 54.840 0.241 0.000 0.810 53 L CB 1.831 44.020 42.059 0.217 0.000 1.240 53 L HN 0.863 nan 8.230 nan 0.000 0.427 54 T N 2.766 117.436 114.554 0.193 0.000 2.778 54 T HA 0.821 5.148 4.350 -0.037 0.000 0.293 54 T C -1.195 173.554 174.700 0.081 0.000 1.144 54 T CA -0.082 62.098 62.100 0.133 0.000 1.010 54 T CB 1.303 70.236 68.868 0.107 0.000 1.325 54 T HN 0.834 nan 8.240 nan 0.000 0.515 55 A N 0.809 123.624 122.820 -0.009 0.000 2.354 55 A HA 0.683 4.980 4.320 -0.037 0.000 0.269 55 A C 1.572 179.031 177.584 -0.208 0.000 1.109 55 A CA 0.292 52.272 52.037 -0.095 0.000 0.800 55 A CB 0.066 18.948 19.000 -0.197 0.000 1.045 55 A HN 1.194 nan 8.150 nan 0.000 0.489 56 A N 1.329 123.973 122.820 -0.294 0.000 1.940 56 A HA -0.209 4.089 4.320 -0.037 0.000 0.219 56 A C 1.817 179.138 177.584 -0.439 0.000 1.176 56 A CA 1.939 53.653 52.037 -0.538 0.000 0.631 56 A CB -1.076 17.163 19.000 -1.269 0.000 0.814 56 A HN 1.120 nan 8.150 nan 0.000 0.446 57 H N -1.912 117.010 119.070 -0.246 0.000 2.546 57 H HA -0.048 4.486 4.556 -0.037 0.000 0.277 57 H C 1.803 177.149 175.328 0.031 0.000 1.004 57 H CA 1.198 57.263 56.048 0.029 0.000 1.231 57 H CB -0.686 29.184 29.762 0.179 0.000 1.382 57 H HN 0.432 nan 8.280 nan 0.000 0.580 58 c N 1.194 119.565 118.600 -0.382 0.000 2.435 58 c HA 0.134 4.682 4.570 -0.037 0.000 0.279 58 c C 1.555 175.610 174.090 -0.058 0.000 1.321 58 c CA 0.043 56.261 56.329 -0.183 0.000 1.752 58 c CB -0.676 41.728 42.510 -0.176 0.000 1.959 58 c HN 0.363 nan 8.230 nan 0.000 0.500 59 L N 0.241 121.428 121.223 -0.061 0.000 2.332 59 L HA 0.392 4.709 4.340 -0.037 0.000 0.269 59 L C 0.664 177.525 176.870 -0.015 0.000 1.016 59 L CA -0.241 54.583 54.840 -0.026 0.000 0.809 59 L CB 1.047 43.095 42.059 -0.017 0.000 1.280 59 L HN 0.119 nan 8.230 nan 0.000 0.447 60 T N -3.230 111.310 114.554 -0.023 0.000 2.899 60 T HA 0.186 4.514 4.350 -0.037 0.000 0.284 60 T C 0.798 175.486 174.700 -0.021 0.000 1.004 60 T CA -0.678 61.408 62.100 -0.024 0.000 1.043 60 T CB 1.443 70.296 68.868 -0.024 0.000 1.013 60 T HN 0.551 nan 8.240 nan 0.000 0.518 61 E N 1.267 121.452 120.200 -0.026 0.000 2.108 61 E HA -0.217 4.110 4.350 -0.037 0.000 0.203 61 E C 1.875 178.468 176.600 -0.013 0.000 1.022 61 E CA 2.070 58.457 56.400 -0.022 0.000 0.823 61 E CB -0.515 29.164 29.700 -0.035 0.000 0.744 61 E HN 0.778 nan 8.360 nan 0.000 0.456 62 N N 0.379 119.069 118.700 -0.016 0.000 2.520 62 N HA -0.112 4.606 4.740 -0.037 0.000 0.185 62 N C 0.523 176.026 175.510 -0.011 0.000 1.068 62 N CA 0.459 53.502 53.050 -0.012 0.000 0.911 62 N CB 0.066 38.545 38.487 -0.014 0.000 0.961 62 N HN 0.170 nan 8.380 nan 0.000 0.446 63 D N 0.545 120.936 120.400 -0.015 0.000 2.323 63 D HA 0.063 4.681 4.640 -0.037 0.000 0.209 63 D C 0.444 176.732 176.300 -0.020 0.000 0.973 63 D CA 0.712 54.699 54.000 -0.022 0.000 0.874 63 D CB 0.454 41.236 40.800 -0.029 0.000 0.930 63 D HN 0.240 nan 8.370 nan 0.000 0.521 64 L N -0.035 121.188 121.223 -0.000 0.000 2.323 64 L HA 0.543 4.860 4.340 -0.037 0.000 0.265 64 L C -0.400 176.505 176.870 0.058 0.000 1.012 64 L CA -0.872 53.981 54.840 0.021 0.000 0.820 64 L CB 2.260 44.334 42.059 0.025 0.000 1.334 64 L HN -0.317 nan 8.230 nan 0.000 0.427 65 L N 1.295 122.586 121.223 0.114 0.000 2.350 65 L HA 0.737 5.055 4.340 -0.037 0.000 0.260 65 L C -0.746 176.208 176.870 0.139 0.000 1.015 65 L CA -1.179 53.738 54.840 0.128 0.000 0.821 65 L CB 2.588 44.750 42.059 0.172 0.000 1.370 65 L HN 0.409 nan 8.230 nan 0.000 0.416 66 V N -0.532 119.442 119.914 0.099 0.000 2.513 66 V HA 0.639 4.737 4.120 -0.037 0.000 0.299 66 V C -0.540 175.592 176.094 0.064 0.000 1.035 66 V CA -0.736 61.623 62.300 0.097 0.000 0.889 66 V CB 1.472 33.355 31.823 0.099 0.000 0.988 66 V HN 0.730 nan 8.190 nan 0.000 0.440 67 R N 4.878 125.402 120.500 0.040 0.000 2.360 67 R HA 0.768 5.086 4.340 -0.037 0.000 0.318 67 R C -1.140 175.182 176.300 0.036 0.000 0.950 67 R CA -0.489 55.599 56.100 -0.019 0.000 0.837 67 R CB 1.966 32.171 30.300 -0.158 0.000 1.165 67 R HN 0.770 nan 8.270 nan 0.000 0.458 68 I N 0.781 121.384 120.570 0.055 0.000 2.509 68 I HA 0.443 4.591 4.170 -0.037 0.000 0.293 68 I C 0.899 177.067 176.117 0.084 0.000 1.020 68 I CA -0.550 60.813 61.300 0.104 0.000 1.088 68 I CB 2.183 40.256 38.000 0.123 0.000 1.267 68 I HN 0.902 nan 8.210 nan 0.000 0.430 69 G N 3.618 112.483 108.800 0.110 0.000 2.141 69 G HA2 -0.199 3.739 3.960 -0.037 0.000 0.231 69 G HA3 -0.199 3.739 3.960 -0.037 0.000 0.231 69 G C 0.088 175.031 174.900 0.073 0.000 0.984 69 G CA -0.457 44.705 45.100 0.103 0.000 0.660 69 G HN 0.560 nan 8.290 nan 0.000 0.525 70 K N -1.012 119.471 120.400 0.138 0.000 2.118 70 K HA 0.586 4.884 4.320 -0.037 0.000 0.264 70 K C 0.726 177.545 176.600 0.365 0.000 1.000 70 K CA -0.225 56.163 56.287 0.168 0.000 0.929 70 K CB 1.288 33.829 32.500 0.069 0.000 1.021 70 K HN 0.346 nan 8.250 nan 0.000 0.463 71 H N -0.199 118.987 119.070 0.194 0.000 2.074 71 H HA 0.085 4.607 4.556 -0.057 0.000 0.198 71 H C 0.063 175.606 175.328 0.357 0.000 0.938 71 H CA 0.242 56.424 56.048 0.223 0.000 1.125 71 H CB 0.176 29.966 29.762 0.047 0.000 1.195 71 H HN 0.492 nan 8.280 nan 0.000 0.430 72 S N 1.153 116.925 115.700 0.120 0.000 2.537 72 S HA 0.000 4.448 4.470 -0.037 0.000 0.286 72 S C 1.513 176.074 174.600 -0.064 0.000 1.299 72 S CA 0.035 58.253 58.200 0.031 0.000 1.067 72 S CB 0.530 63.736 63.200 0.009 0.000 0.864 72 S HN 0.546 nan 8.310 nan 0.000 0.494 73 R N 2.400 122.849 120.500 -0.086 0.000 2.070 73 R HA -0.104 4.214 4.340 -0.037 0.000 0.233 73 R C 2.046 178.173 176.300 -0.289 0.000 1.137 73 R CA 2.371 58.245 56.100 -0.377 0.000 0.945 73 R CB -0.763 29.488 30.300 -0.081 0.000 0.845 73 R HN 0.890 nan 8.270 nan 0.000 0.430 74 T N -1.603 112.875 114.554 -0.128 0.000 3.033 74 T HA 0.048 4.375 4.350 -0.037 0.000 0.248 74 T C 0.904 175.562 174.700 -0.069 0.000 1.040 74 T CA -0.113 61.943 62.100 -0.072 0.000 1.133 74 T CB -0.154 68.703 68.868 -0.019 0.000 0.895 74 T HN 0.153 nan 8.240 nan 0.000 0.465 75 R N 0.972 121.433 120.500 -0.065 0.000 2.490 75 R HA 0.340 4.657 4.340 -0.037 0.000 0.280 75 R C 0.023 176.293 176.300 -0.050 0.000 1.077 75 R CA -0.887 55.192 56.100 -0.035 0.000 1.065 75 R CB -0.264 30.020 30.300 -0.027 0.000 1.003 75 R HN 0.369 nan 8.270 nan 0.000 0.470 76 Y N 3.405 123.630 120.300 -0.124 0.000 2.686 76 Y HA 0.365 4.892 4.550 -0.040 0.000 0.460 76 Y C -0.181 175.653 175.900 -0.110 0.000 1.427 76 Y CA -0.139 57.876 58.100 -0.141 0.000 2.017 76 Y CB 0.537 38.924 38.460 -0.122 0.000 1.798 76 Y HN 0.723 nan 8.280 nan 0.000 0.652 77 R N 0.854 121.001 120.500 -0.587 0.000 2.579 77 R HA 0.200 4.517 4.340 -0.037 0.000 0.260 77 R C -0.917 175.253 176.300 -0.217 0.000 1.103 77 R CA -0.143 55.750 56.100 -0.346 0.000 0.942 77 R CB 0.612 30.910 30.300 -0.004 0.000 1.251 77 R HN 0.854 nan 8.270 nan 0.000 0.450 78 N N 1.646 120.262 118.700 -0.140 0.000 2.936 78 N HA -0.217 4.501 4.740 -0.037 0.000 0.236 78 N C 0.138 175.579 175.510 -0.116 0.000 0.930 78 N CA 2.116 55.115 53.050 -0.084 0.000 0.966 78 N CB -1.070 37.386 38.487 -0.052 0.000 1.090 78 N HN 0.631 nan 8.380 nan 0.000 0.592 79 I N 0.085 120.524 120.570 -0.219 0.000 3.674 79 I HA 0.040 4.187 4.170 -0.037 0.000 0.248 79 I C 0.897 176.909 176.117 -0.176 0.000 1.134 79 I CA -0.183 60.948 61.300 -0.282 0.000 1.519 79 I CB 0.007 37.704 38.000 -0.504 0.000 1.598 79 I HN 0.106 nan 8.210 nan 0.000 0.442 80 E N 3.169 123.225 120.200 -0.240 0.000 2.390 80 E HA 0.242 4.569 4.350 -0.037 0.000 0.261 80 E C -0.829 175.719 176.600 -0.088 0.000 1.076 80 E CA -0.384 55.923 56.400 -0.155 0.000 0.905 80 E CB 0.740 30.308 29.700 -0.219 0.000 0.984 80 E HN -0.017 nan 8.360 nan 0.000 0.427 81 K N 2.448 122.842 120.400 -0.009 0.000 2.316 81 K HA 0.476 4.774 4.320 -0.037 0.000 0.251 81 K C -0.603 176.018 176.600 0.035 0.000 0.934 81 K CA -0.723 55.581 56.287 0.030 0.000 0.802 81 K CB 1.871 34.403 32.500 0.054 0.000 1.171 81 K HN 0.567 nan 8.250 nan 0.000 0.426 82 I N 1.804 122.404 120.570 0.050 0.000 2.378 82 I HA 0.225 4.373 4.170 -0.037 0.000 0.291 82 I C -0.196 175.944 176.117 0.039 0.000 0.992 82 I CA -0.405 60.919 61.300 0.041 0.000 1.154 82 I CB 1.794 39.822 38.000 0.047 0.000 1.315 82 I HN 0.424 nan 8.210 nan 0.000 0.448 83 S N 6.567 122.291 115.700 0.040 0.000 2.600 83 S HA 0.678 5.125 4.470 -0.037 0.000 0.300 83 S C -0.369 174.248 174.600 0.028 0.000 1.087 83 S CA -0.970 57.248 58.200 0.029 0.000 0.965 83 S CB 2.146 65.362 63.200 0.027 0.000 1.089 83 S HN 0.439 nan 8.310 nan 0.000 0.496 84 M N 1.916 121.524 119.600 0.013 0.000 2.359 84 M HA 0.486 4.944 4.480 -0.037 0.000 0.322 84 M C -0.886 175.410 176.300 -0.006 0.000 1.166 84 M CA -0.586 54.719 55.300 0.008 0.000 1.067 84 M CB 0.489 33.089 32.600 -0.000 0.000 1.523 84 M HN 0.450 nan 8.290 nan 0.000 0.467 85 L N 0.003 121.221 121.223 -0.008 0.000 2.309 85 L HA 0.433 4.751 4.340 -0.037 0.000 0.282 85 L C 0.837 177.681 176.870 -0.043 0.000 1.036 85 L CA -0.551 54.273 54.840 -0.025 0.000 0.806 85 L CB 1.008 43.061 42.059 -0.009 0.000 1.220 85 L HN 0.835 nan 8.230 nan 0.000 0.429 86 E N 1.783 121.941 120.200 -0.070 0.000 2.021 86 E HA -0.039 4.288 4.350 -0.037 0.000 0.189 86 E C 0.053 176.608 176.600 -0.075 0.000 0.980 86 E CA 0.889 57.246 56.400 -0.071 0.000 0.803 86 E CB 0.579 30.224 29.700 -0.092 0.000 0.766 86 E HN 0.518 nan 8.360 nan 0.000 0.449 87 K N 0.083 120.430 120.400 -0.089 0.000 2.523 87 K HA 0.420 4.718 4.320 -0.037 0.000 0.257 87 K C -1.700 174.797 176.600 -0.171 0.000 0.932 87 K CA -0.430 55.754 56.287 -0.172 0.000 0.812 87 K CB 1.520 33.904 32.500 -0.194 0.000 1.326 87 K HN 0.045 nan 8.250 nan 0.000 0.433 88 I N 4.389 124.809 120.570 -0.250 0.000 2.377 88 I HA 0.376 4.524 4.170 -0.037 0.000 0.293 88 I C -0.899 175.068 176.117 -0.250 0.000 0.987 88 I CA -0.875 60.365 61.300 -0.099 0.000 1.185 88 I CB 0.959 38.942 38.000 -0.028 0.000 1.341 88 I HN 0.511 nan 8.210 nan 0.000 0.455 89 Y N 6.426 126.872 120.300 0.243 0.000 2.326 89 Y HA 0.513 5.040 4.550 -0.038 0.000 0.329 89 Y C -0.321 175.830 175.900 0.418 0.000 0.973 89 Y CA -0.763 57.532 58.100 0.325 0.000 1.162 89 Y CB 1.124 39.795 38.460 0.352 0.000 1.147 89 Y HN 0.319 nan 8.280 nan 0.000 0.456 90 I N 3.193 124.014 120.570 0.418 0.000 2.396 90 I HA 0.138 4.285 4.170 -0.037 0.000 0.292 90 I C 0.531 176.746 176.117 0.163 0.000 0.999 90 I CA -0.585 60.868 61.300 0.256 0.000 1.310 90 I CB 0.470 38.570 38.000 0.167 0.000 1.404 90 I HN 0.584 nan 8.210 nan 0.000 0.496 91 H N 8.534 127.367 119.070 -0.395 0.000 3.167 91 H HA -0.010 4.524 4.556 -0.038 0.000 0.306 91 H C -1.573 173.625 175.328 -0.216 0.000 0.965 91 H CA -0.820 54.722 56.048 -0.842 0.000 1.408 91 H CB 1.077 30.306 29.762 -0.889 0.000 1.406 91 H HN 0.394 nan 8.280 nan 0.000 0.576 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.508 177.914 177.300 0.177 0.000 1.146 92 P CA 1.400 64.550 63.100 0.082 0.000 0.808 92 P CB 0.240 31.959 31.700 0.032 0.000 0.779 93 R N -1.937 118.778 120.500 0.359 0.000 2.546 93 R HA 0.124 4.442 4.340 -0.037 0.000 0.320 93 R C 0.235 176.562 176.300 0.045 0.000 1.021 93 R CA -0.719 55.475 56.100 0.156 0.000 1.088 93 R CB -0.369 29.997 30.300 0.111 0.000 1.278 93 R HN 0.129 nan 8.270 nan 0.000 0.557 94 Y N 2.362 122.658 120.300 -0.006 0.000 2.802 94 Y HA -0.093 4.436 4.550 -0.036 0.000 0.333 94 Y C 0.074 175.962 175.900 -0.020 0.000 1.244 94 Y CA -0.315 57.770 58.100 -0.025 0.000 1.558 94 Y CB 0.084 38.588 38.460 0.073 0.000 1.233 94 Y HN -0.074 nan 8.280 nan 0.000 0.547 95 N N 8.719 127.178 118.700 -0.403 0.000 3.105 95 N HA 0.028 4.746 4.740 -0.037 0.000 0.256 95 N C -0.396 174.718 175.510 -0.660 0.000 1.174 95 N CA -0.560 52.159 53.050 -0.552 0.000 1.030 95 N CB -0.225 38.063 38.487 -0.332 0.000 1.305 95 N HN 0.820 nan 8.380 nan 0.000 0.509 96 W N 3.281 124.058 121.300 -0.872 0.000 2.423 96 W HA 0.178 4.815 4.660 -0.037 0.000 0.447 96 W C 0.870 177.202 176.519 -0.312 0.000 0.711 96 W CA -0.621 56.364 57.345 -0.602 0.000 2.283 96 W CB -0.793 28.353 29.460 -0.523 0.000 0.914 96 W HN 0.491 nan 8.180 nan 0.000 0.641 97 E N 3.028 123.040 120.200 -0.315 0.000 2.239 97 E HA -0.376 3.951 4.350 -0.037 0.000 0.240 97 E C 1.220 177.649 176.600 -0.286 0.000 1.079 97 E CA 3.231 59.475 56.400 -0.260 0.000 0.991 97 E CB -0.171 29.380 29.700 -0.248 0.000 0.863 97 E HN 0.475 nan 8.360 nan 0.000 0.491 98 N N -1.350 117.163 118.700 -0.311 0.000 2.116 98 N HA 0.060 4.778 4.740 -0.037 0.000 0.230 98 N C 0.173 175.447 175.510 -0.394 0.000 1.326 98 N CA 0.452 53.248 53.050 -0.423 0.000 0.867 98 N CB 0.039 38.310 38.487 -0.360 0.000 1.174 98 N HN 0.360 nan 8.380 nan 0.000 0.506 99 L N -0.199 120.893 121.223 -0.219 0.000 3.898 99 L HA -0.210 4.108 4.340 -0.037 0.000 0.407 99 L C -0.657 176.277 176.870 0.106 0.000 1.207 99 L CA 0.518 55.369 54.840 0.018 0.000 0.931 99 L CB -2.046 40.063 42.059 0.082 0.000 2.014 99 L HN 0.163 nan 8.230 nan 0.000 0.858 100 D N 1.866 122.260 120.400 -0.010 0.000 2.493 100 D HA 0.150 4.767 4.640 -0.037 0.000 0.240 100 D C 0.948 177.269 176.300 0.036 0.000 1.142 100 D CA 0.529 54.533 54.000 0.006 0.000 0.872 100 D CB 0.415 41.170 40.800 -0.074 0.000 1.173 100 D HN 0.237 nan 8.370 nan 0.000 0.467 101 R N 1.681 122.179 120.500 -0.003 0.000 3.336 101 R HA -0.213 4.105 4.340 -0.037 0.000 0.260 101 R C -0.689 175.628 176.300 0.028 0.000 1.032 101 R CA 0.396 56.419 56.100 -0.128 0.000 0.693 101 R CB -1.754 28.228 30.300 -0.530 0.000 1.134 101 R HN 0.422 nan 8.270 nan 0.000 0.433 102 D N 1.434 121.921 120.400 0.145 0.000 2.498 102 D HA 0.322 4.939 4.640 -0.037 0.000 0.229 102 D C -0.115 176.189 176.300 0.008 0.000 1.188 102 D CA 0.318 54.392 54.000 0.124 0.000 1.028 102 D CB 0.093 41.060 40.800 0.279 0.000 1.087 102 D HN 0.407 nan 8.370 nan 0.000 0.510 103 I N 0.997 121.509 120.570 -0.096 0.000 2.775 103 I HA 0.618 4.766 4.170 -0.037 0.000 0.295 103 I C -1.858 174.261 176.117 0.002 0.000 1.287 103 I CA -0.583 60.722 61.300 0.010 0.000 1.029 103 I CB 1.731 39.792 38.000 0.101 0.000 1.282 103 I HN 0.268 nan 8.210 nan 0.000 0.426 104 A N 6.967 129.904 122.820 0.195 0.000 2.594 104 A HA 0.810 5.107 4.320 -0.037 0.000 0.295 104 A C -2.155 175.701 177.584 0.452 0.000 1.071 104 A CA -0.494 51.747 52.037 0.340 0.000 0.685 104 A CB 1.796 20.890 19.000 0.157 0.000 1.285 104 A HN 0.608 nan 8.150 nan 0.000 0.405 105 L N 1.187 122.751 121.223 0.568 0.000 2.342 105 L HA 0.697 5.014 4.340 -0.037 0.000 0.271 105 L C -0.437 176.750 176.870 0.529 0.000 1.008 105 L CA -0.344 54.798 54.840 0.503 0.000 0.818 105 L CB 2.028 44.322 42.059 0.391 0.000 1.296 105 L HN 0.766 nan 8.230 nan 0.000 0.427 106 M N 3.139 123.000 119.600 0.435 0.000 2.197 106 M HA 0.357 4.815 4.480 -0.037 0.000 0.301 106 M C -0.780 175.571 176.300 0.086 0.000 0.987 106 M CA -0.544 54.912 55.300 0.261 0.000 0.921 106 M CB 2.121 34.817 32.600 0.160 0.000 1.569 106 M HN 0.302 nan 8.290 nan 0.000 0.431 107 K N 3.838 124.164 120.400 -0.124 0.000 2.234 107 K HA 0.570 4.868 4.320 -0.037 0.000 0.282 107 K C -1.188 175.220 176.600 -0.320 0.000 1.039 107 K CA -0.347 55.563 56.287 -0.628 0.000 0.928 107 K CB 0.801 32.811 32.500 -0.817 0.000 1.039 107 K HN 0.677 nan 8.250 nan 0.000 0.470 108 L N 4.824 125.853 121.223 -0.324 0.000 2.395 108 L HA 0.207 4.524 4.340 -0.037 0.000 0.269 108 L C 1.436 178.218 176.870 -0.147 0.000 1.133 108 L CA -0.468 54.276 54.840 -0.161 0.000 0.812 108 L CB 0.980 42.974 42.059 -0.108 0.000 1.125 108 L HN 0.773 nan 8.230 nan 0.000 0.452 109 K N 1.060 121.408 120.400 -0.086 0.000 2.057 109 K HA -0.069 4.229 4.320 -0.037 0.000 0.207 109 K C 0.012 176.573 176.600 -0.065 0.000 1.049 109 K CA 1.483 57.730 56.287 -0.068 0.000 0.931 109 K CB 0.110 32.585 32.500 -0.042 0.000 0.714 109 K HN 0.481 nan 8.250 nan 0.000 0.440 110 K N 0.133 120.497 120.400 -0.059 0.000 2.469 110 K HA 0.304 4.601 4.320 -0.037 0.000 0.254 110 K C -2.821 173.743 176.600 -0.060 0.000 0.939 110 K CA -2.186 54.069 56.287 -0.054 0.000 0.812 110 K CB 2.021 34.499 32.500 -0.037 0.000 1.301 110 K HN -0.259 nan 8.250 nan 0.000 0.433 111 P HA -0.059 nan 4.420 nan 0.000 0.264 111 P C -0.539 176.716 177.300 -0.075 0.000 1.193 111 P CA -0.294 62.756 63.100 -0.083 0.000 0.763 111 P CB 0.529 32.163 31.700 -0.111 0.000 0.810 112 V N 3.338 123.228 119.914 -0.041 0.000 2.775 112 V HA 0.433 4.530 4.120 -0.037 0.000 0.299 112 V C 0.117 176.151 176.094 -0.099 0.000 1.062 112 V CA -0.338 61.964 62.300 0.003 0.000 1.063 112 V CB 0.697 32.591 31.823 0.119 0.000 0.994 112 V HN 0.684 nan 8.190 nan 0.000 0.483 113 A N 6.438 129.237 122.820 -0.035 0.000 2.289 113 A HA 0.679 4.977 4.320 -0.037 0.000 0.298 113 A C -0.513 177.141 177.584 0.117 0.000 1.208 113 A CA -0.462 51.530 52.037 -0.075 0.000 0.845 113 A CB 0.073 19.061 19.000 -0.020 0.000 1.125 113 A HN 0.656 nan 8.150 nan 0.000 0.517 114 F N 1.651 121.621 119.950 0.033 0.000 2.406 114 F HA 0.545 5.048 4.527 -0.040 0.000 0.327 114 F C 1.312 177.149 175.800 0.061 0.000 1.153 114 F CA -0.119 57.910 58.000 0.049 0.000 1.218 114 F CB 1.061 40.081 39.000 0.034 0.000 1.215 114 F HN 0.782 nan 8.300 nan 0.000 0.570 115 S N -0.573 115.289 115.700 0.270 0.000 2.800 115 S HA 0.304 4.752 4.470 -0.037 0.000 0.293 115 S C 0.053 174.629 174.600 -0.040 0.000 1.209 115 S CA -0.738 57.531 58.200 0.114 0.000 0.884 115 S CB 1.055 64.338 63.200 0.137 0.000 1.244 115 S HN 0.313 nan 8.310 nan 0.000 0.540 116 D N 0.136 120.367 120.400 -0.281 0.000 2.265 116 D HA 0.022 4.640 4.640 -0.037 0.000 0.208 116 D C 0.754 176.656 176.300 -0.663 0.000 0.977 116 D CA 1.650 55.292 54.000 -0.595 0.000 0.871 116 D CB -0.316 39.898 40.800 -0.977 0.000 0.925 116 D HN 0.623 nan 8.370 nan 0.000 0.485 117 Y N -0.983 119.295 120.300 -0.036 0.000 2.481 117 Y HA 0.386 4.933 4.550 -0.004 0.000 0.247 117 Y C 0.535 176.404 175.900 -0.052 0.000 1.151 117 Y CA -0.295 57.765 58.100 -0.068 0.000 1.238 117 Y CB 0.877 39.305 38.460 -0.053 0.000 1.179 117 Y HN -0.211 nan 8.280 nan 0.000 0.524 118 I N 0.452 121.075 120.570 0.089 0.000 2.500 118 I HA 0.369 4.517 4.170 -0.037 0.000 0.286 118 I C -1.372 174.763 176.117 0.029 0.000 1.063 118 I CA -0.541 60.819 61.300 0.100 0.000 1.062 118 I CB 1.702 39.824 38.000 0.204 0.000 1.223 118 I HN 0.055 nan 8.210 nan 0.000 0.435 119 H N 6.878 125.818 119.070 -0.217 0.000 3.123 119 H HA 0.360 4.893 4.556 -0.039 0.000 0.346 119 H C -2.929 172.292 175.328 -0.179 0.000 1.138 119 H CA -0.800 54.990 56.048 -0.430 0.000 1.273 119 H CB 3.056 32.685 29.762 -0.221 0.000 1.926 119 H HN 0.222 nan 8.280 nan 0.000 0.524 120 P HA 0.089 nan 4.420 nan 0.000 0.274 120 P C -0.501 176.866 177.300 0.111 0.000 1.231 120 P CA -0.304 62.745 63.100 -0.084 0.000 0.790 120 P CB 1.679 33.263 31.700 -0.194 0.000 0.951 121 V N 2.288 122.168 119.914 -0.057 0.000 2.863 121 V HA 0.190 4.288 4.120 -0.037 0.000 0.307 121 V C 0.054 175.960 176.094 -0.312 0.000 1.061 121 V CA -0.385 61.594 62.300 -0.534 0.000 1.024 121 V CB 1.088 32.274 31.823 -1.062 0.000 1.049 121 V HN 0.702 nan 8.190 nan 0.000 0.471 122 C N 5.512 124.567 119.300 -0.408 0.000 2.534 122 C HA 0.484 4.921 4.460 -0.037 0.000 0.385 122 C C 0.151 175.087 174.990 -0.090 0.000 1.264 122 C CA -0.828 58.003 59.018 -0.311 0.000 2.342 122 C CB -0.176 27.128 27.740 -0.727 0.000 2.564 122 C HN 0.696 nan 8.230 nan 0.000 0.603 123 L N 4.400 125.669 121.223 0.077 0.000 2.309 123 L HA 0.420 4.738 4.340 -0.037 0.000 0.282 123 L C -1.947 175.125 176.870 0.337 0.000 1.036 123 L CA -1.495 53.462 54.840 0.196 0.000 0.806 123 L CB 1.163 43.304 42.059 0.137 0.000 1.220 123 L HN 0.454 nan 8.230 nan 0.000 0.429 124 P HA 0.051 nan 4.420 nan 0.000 0.271 124 P C -1.319 176.063 177.300 0.136 0.000 1.216 124 P CA -0.335 62.846 63.100 0.135 0.000 0.776 124 P CB 0.650 32.377 31.700 0.045 0.000 0.881 125 D N 1.777 122.149 120.400 -0.047 0.000 2.387 125 D HA 0.110 4.728 4.640 -0.037 0.000 0.251 125 D C 1.279 177.310 176.300 -0.448 0.000 1.141 125 D CA -0.781 53.187 54.000 -0.054 0.000 0.987 125 D CB 0.795 41.581 40.800 -0.023 0.000 1.116 125 D HN 0.297 nan 8.370 nan 0.000 0.491 126 R N -0.104 120.109 120.500 -0.478 0.000 2.103 126 R HA -0.237 4.081 4.340 -0.037 0.000 0.242 126 R C 1.465 177.426 176.300 -0.565 0.000 1.142 126 R CA 1.942 57.524 56.100 -0.862 0.000 0.960 126 R CB -0.043 30.132 30.300 -0.207 0.000 0.858 126 R HN 0.523 nan 8.270 nan 0.000 0.439 127 E N -0.230 119.772 120.200 -0.330 0.000 2.047 127 E HA -0.045 4.282 4.350 -0.037 0.000 0.191 127 E C 0.377 176.807 176.600 -0.284 0.000 0.987 127 E CA 1.232 57.485 56.400 -0.245 0.000 0.799 127 E CB -0.161 29.441 29.700 -0.163 0.000 0.752 127 E HN 0.147 nan 8.360 nan 0.000 0.449 128 T N 1.737 116.082 114.554 -0.350 0.000 2.793 128 T HA 0.174 4.502 4.350 -0.037 0.000 0.289 128 T C 0.800 175.275 174.700 -0.375 0.000 0.956 128 T CA 0.517 62.370 62.100 -0.412 0.000 1.177 128 T CB 0.113 68.574 68.868 -0.678 0.000 0.897 128 T HN 0.251 nan 8.240 nan 0.000 0.533 129 L N 1.390 122.559 121.223 -0.089 0.000 1.988 129 L HA -0.134 4.184 4.340 -0.037 0.000 0.490 129 L C 0.762 177.588 176.870 -0.073 0.000 0.728 129 L CA 0.314 55.164 54.840 0.017 0.000 3.008 129 L CB -1.012 41.012 42.059 -0.058 0.000 0.828 129 L HN 0.501 nan 8.230 nan 0.000 0.711 130 L N 3.059 124.153 121.223 -0.215 0.000 2.376 130 L HA 0.168 4.486 4.340 -0.037 0.000 0.250 130 L C 0.089 176.758 176.870 -0.336 0.000 1.335 130 L CA 0.980 55.627 54.840 -0.322 0.000 1.214 130 L CB -0.147 41.691 42.059 -0.369 0.000 1.395 130 L HN 0.296 nan 8.230 nan 0.000 0.424 131 Q N 1.042 120.592 119.800 -0.418 0.000 2.372 131 Q HA 0.513 4.830 4.340 -0.037 0.000 0.273 131 Q C -0.257 175.504 176.000 -0.399 0.000 1.078 131 Q CA -0.762 54.729 55.803 -0.520 0.000 0.806 131 Q CB 2.740 30.912 28.738 -0.944 0.000 1.332 131 Q HN 0.530 nan 8.270 nan 0.000 0.435 132 A N 0.784 123.443 122.820 -0.269 0.000 2.540 132 A HA 0.443 4.740 4.320 -0.037 0.000 0.239 132 A C 1.181 178.707 177.584 -0.097 0.000 1.061 132 A CA 1.263 53.206 52.037 -0.157 0.000 0.758 132 A CB -0.517 18.407 19.000 -0.125 0.000 0.991 132 A HN 1.046 nan 8.150 nan 0.000 0.502 133 G N 0.739 109.533 108.800 -0.010 0.000 2.420 133 G HA2 -0.232 3.706 3.960 -0.037 0.000 0.221 133 G HA3 -0.232 3.706 3.960 -0.037 0.000 0.221 133 G C 0.175 175.198 174.900 0.206 0.000 1.117 133 G CA 0.262 45.417 45.100 0.091 0.000 0.657 133 G HN 0.829 nan 8.290 nan 0.000 0.512 134 Y N 2.662 122.928 120.300 -0.055 0.000 2.610 134 Y HA 0.485 5.013 4.550 -0.038 0.000 0.332 134 Y C 1.261 177.139 175.900 -0.037 0.000 1.201 134 Y CA -0.304 57.763 58.100 -0.055 0.000 1.465 134 Y CB 0.460 38.873 38.460 -0.079 0.000 1.283 134 Y HN 0.224 nan 8.280 nan 0.000 0.563 135 K N 1.962 122.411 120.400 0.081 0.000 2.130 135 K HA 0.653 4.950 4.320 -0.037 0.000 0.268 135 K C 0.400 176.998 176.600 -0.004 0.000 0.983 135 K CA -0.556 55.755 56.287 0.039 0.000 0.893 135 K CB 1.580 34.081 32.500 0.002 0.000 1.066 135 K HN 0.842 nan 8.250 nan 0.000 0.450 136 G N 1.143 109.894 108.800 -0.081 0.000 3.075 136 G HA2 0.547 4.484 3.960 -0.037 0.000 0.253 136 G HA3 0.547 4.484 3.960 -0.037 0.000 0.253 136 G C -1.293 173.277 174.900 -0.549 0.000 1.353 136 G CA -0.590 44.221 45.100 -0.483 0.000 1.051 136 G HN 0.506 nan 8.290 nan 0.000 0.553 137 R N -1.003 119.101 120.500 -0.659 0.000 2.628 137 R HA 0.620 4.937 4.340 -0.037 0.000 0.288 137 R C -1.768 174.324 176.300 -0.347 0.000 0.980 137 R CA -0.423 55.486 56.100 -0.317 0.000 0.891 137 R CB 2.265 32.530 30.300 -0.058 0.000 1.188 137 R HN 0.354 nan 8.270 nan 0.000 0.450 138 V N 2.641 122.471 119.914 -0.141 0.000 2.680 138 V HA 0.584 4.681 4.120 -0.037 0.000 0.309 138 V C -0.383 175.712 176.094 0.002 0.000 1.052 138 V CA -0.652 61.656 62.300 0.013 0.000 0.908 138 V CB 2.055 33.994 31.823 0.194 0.000 1.001 138 V HN 1.005 nan 8.190 nan 0.000 0.431 139 T N 0.228 114.780 114.554 -0.004 0.000 2.903 139 T HA 0.965 5.292 4.350 -0.037 0.000 0.299 139 T C -0.244 174.373 174.700 -0.138 0.000 1.093 139 T CA -0.247 61.786 62.100 -0.110 0.000 1.002 139 T CB 2.162 70.922 68.868 -0.181 0.000 1.127 139 T HN 1.508 nan 8.240 nan 0.000 0.488 140 G N -0.225 108.410 108.800 -0.274 0.000 2.322 140 G HA2 0.410 4.347 3.960 -0.037 0.000 0.295 140 G HA3 0.410 4.347 3.960 -0.037 0.000 0.295 140 G C -1.386 173.325 174.900 -0.314 0.000 1.369 140 G CA -0.861 44.066 45.100 -0.288 0.000 0.821 140 G HN 0.683 nan 8.290 nan 0.000 0.536 141 W N 1.240 122.561 121.300 0.035 0.000 2.862 141 W HA 0.415 5.053 4.660 -0.037 0.000 0.426 141 W C 0.945 177.486 176.519 0.036 0.000 0.950 141 W CA -0.180 57.177 57.345 0.020 0.000 2.150 141 W CB 0.830 30.299 29.460 0.016 0.000 1.161 141 W HN 0.797 nan 8.180 nan 0.000 0.696 142 G N 1.313 110.244 108.800 0.218 0.000 2.508 142 G HA2 0.026 3.964 3.960 -0.037 0.000 0.278 142 G HA3 0.026 3.964 3.960 -0.037 0.000 0.278 142 G C 0.154 175.127 174.900 0.120 0.000 1.389 142 G CA -0.556 44.642 45.100 0.164 0.000 1.050 142 G HN -0.107 nan 8.290 nan 0.000 0.522 143 N N -0.288 118.472 118.700 0.099 0.000 2.357 143 N HA -0.010 4.708 4.740 -0.037 0.000 0.257 143 N C 1.375 176.926 175.510 0.067 0.000 1.250 143 N CA 0.025 53.121 53.050 0.078 0.000 0.862 143 N CB 1.055 39.583 38.487 0.069 0.000 1.066 143 N HN 0.328 nan 8.380 nan 0.000 0.468 144 L N 0.923 122.181 121.223 0.058 0.000 2.313 144 L HA 0.045 4.362 4.340 -0.037 0.000 0.214 144 L C 0.607 177.503 176.870 0.043 0.000 1.119 144 L CA 1.062 55.931 54.840 0.048 0.000 0.809 144 L CB -0.037 42.047 42.059 0.042 0.000 0.933 144 L HN 0.423 nan 8.230 nan 0.000 0.449 145 K N -1.565 118.861 120.400 0.043 0.000 2.536 145 K HA 0.144 4.442 4.320 -0.037 0.000 0.269 145 K C 0.440 177.064 176.600 0.040 0.000 0.965 145 K CA -0.531 55.779 56.287 0.038 0.000 0.860 145 K CB 2.258 34.778 32.500 0.032 0.000 1.423 145 K HN -0.236 nan 8.250 nan 0.000 0.438 146 E N 0.143 120.366 120.200 0.037 0.000 2.051 146 E HA -0.087 4.241 4.350 -0.037 0.000 0.192 146 E C -0.128 176.494 176.600 0.036 0.000 0.991 146 E CA 1.444 57.867 56.400 0.039 0.000 0.799 146 E CB 0.334 30.055 29.700 0.035 0.000 0.748 146 E HN 0.554 nan 8.360 nan 0.000 0.449 151 Q N 1.598 121.428 119.800 0.051 0.000 2.293 151 Q HA 0.486 4.804 4.340 -0.037 0.000 0.261 151 Q C -2.489 173.551 176.000 0.066 0.000 0.960 151 Q CA -1.904 53.938 55.803 0.066 0.000 0.882 151 Q CB 2.532 31.308 28.738 0.063 0.000 1.275 151 Q HN 0.224 nan 8.270 nan 0.000 0.445 152 P HA 0.100 nan 4.420 nan 0.000 0.274 152 P C 0.344 177.695 177.300 0.084 0.000 1.231 152 P CA -0.142 63.004 63.100 0.076 0.000 0.790 152 P CB 0.925 32.673 31.700 0.081 0.000 0.951 153 S N 0.982 116.715 115.700 0.054 0.000 2.395 153 S HA 0.059 4.506 4.470 -0.037 0.000 0.225 153 S C 1.074 175.704 174.600 0.049 0.000 1.027 153 S CA 0.718 58.946 58.200 0.045 0.000 0.965 153 S CB -0.837 62.381 63.200 0.029 0.000 0.812 153 S HN 0.520 nan 8.310 nan 0.000 0.482 154 V N -1.502 118.419 119.914 0.011 0.000 3.126 154 V HA 0.722 4.820 4.120 -0.037 0.000 0.314 154 V C -0.197 175.831 176.094 -0.110 0.000 1.138 154 V CA -1.646 60.588 62.300 -0.110 0.000 1.034 154 V CB 1.113 32.669 31.823 -0.445 0.000 1.075 154 V HN 0.272 nan 8.190 nan 0.000 0.442 155 L N 2.822 123.848 121.223 -0.328 0.000 2.578 155 L HA 0.233 4.550 4.340 -0.037 0.000 0.279 155 L C 0.263 176.908 176.870 -0.376 0.000 1.227 155 L CA 1.166 55.601 54.840 -0.674 0.000 0.900 155 L CB -0.164 41.464 42.059 -0.718 0.000 1.144 155 L HN 0.852 nan 8.230 nan 0.000 0.496 156 Q N 3.903 123.506 119.800 -0.329 0.000 2.248 156 Q HA 0.617 4.935 4.340 -0.037 0.000 0.263 156 Q C -1.061 174.847 176.000 -0.154 0.000 1.007 156 Q CA -0.607 55.096 55.803 -0.166 0.000 0.877 156 Q CB 2.354 31.039 28.738 -0.088 0.000 1.315 156 Q HN 0.554 nan 8.270 nan 0.000 0.454 157 V N 0.876 120.738 119.914 -0.086 0.000 2.841 157 V HA 0.730 4.827 4.120 -0.037 0.000 0.310 157 V C -1.572 174.512 176.094 -0.016 0.000 1.090 157 V CA -0.669 61.591 62.300 -0.067 0.000 0.930 157 V CB 2.290 34.065 31.823 -0.081 0.000 1.014 157 V HN 0.533 nan 8.190 nan 0.000 0.425 158 V N 6.138 126.054 119.914 0.003 0.000 2.851 158 V HA 0.650 4.748 4.120 -0.037 0.000 0.307 158 V C -1.146 174.966 176.094 0.030 0.000 1.129 158 V CA -0.706 61.619 62.300 0.042 0.000 0.932 158 V CB 2.649 34.520 31.823 0.081 0.000 1.024 158 V HN 0.997 nan 8.190 nan 0.000 0.426 159 N N 6.010 124.743 118.700 0.055 0.000 2.455 159 N HA 0.725 5.442 4.740 -0.037 0.000 0.280 159 N C -1.095 174.443 175.510 0.047 0.000 1.055 159 N CA -0.119 52.949 53.050 0.030 0.000 0.961 159 N CB 1.628 40.150 38.487 0.058 0.000 1.121 159 N HN 0.593 nan 8.380 nan 0.000 0.476 160 L N 2.194 123.405 121.223 -0.020 0.000 2.445 160 L HA 0.543 4.861 4.340 -0.037 0.000 0.262 160 L C -2.487 174.333 176.870 -0.084 0.000 0.974 160 L CA -1.936 52.838 54.840 -0.109 0.000 0.822 160 L CB 3.068 45.152 42.059 0.041 0.000 1.339 160 L HN 0.281 nan 8.230 nan 0.000 0.409 161 P HA 0.258 nan 4.420 nan 0.000 0.280 161 P C -0.423 176.857 177.300 -0.035 0.000 1.244 161 P CA -0.222 62.812 63.100 -0.110 0.000 0.784 161 P CB 0.958 32.553 31.700 -0.176 0.000 0.913 162 I N 2.427 123.005 120.570 0.014 0.000 2.710 162 I HA 0.018 4.165 4.170 -0.037 0.000 0.286 162 I C 0.664 176.721 176.117 -0.100 0.000 1.181 162 I CA 0.105 61.374 61.300 -0.052 0.000 1.430 162 I CB 0.330 38.251 38.000 -0.133 0.000 1.367 162 I HN 0.059 nan 8.210 nan 0.000 0.577 163 V N 5.796 125.617 119.914 -0.155 0.000 2.532 163 V HA 0.172 4.270 4.120 -0.037 0.000 0.295 163 V C 0.030 176.002 176.094 -0.204 0.000 1.041 163 V CA -0.884 61.272 62.300 -0.239 0.000 0.926 163 V CB 1.624 33.146 31.823 -0.502 0.000 0.992 163 V HN 0.643 nan 8.190 nan 0.000 0.457 164 E N 3.061 123.159 120.200 -0.169 0.000 2.502 164 E HA 0.016 4.344 4.350 -0.037 0.000 0.261 164 E C 1.235 177.770 176.600 -0.110 0.000 0.974 164 E CA 0.217 56.547 56.400 -0.118 0.000 0.936 164 E CB 0.248 29.895 29.700 -0.088 0.000 0.926 164 E HN 0.400 nan 8.360 nan 0.000 0.459 165 R N 3.608 124.075 120.500 -0.056 0.000 2.103 165 R HA -0.153 4.165 4.340 -0.037 0.000 0.242 165 R C -0.863 175.438 176.300 0.002 0.000 1.142 165 R CA 1.505 57.599 56.100 -0.009 0.000 0.960 165 R CB -1.412 28.901 30.300 0.021 0.000 0.858 165 R HN 0.480 nan 8.270 nan 0.000 0.439 166 P HA -0.080 nan 4.420 nan 0.000 0.216 166 P C 1.599 178.901 177.300 0.004 0.000 1.153 166 P CA 0.958 64.062 63.100 0.007 0.000 0.848 166 P CB -0.042 31.658 31.700 0.000 0.000 0.787 167 V N -0.470 119.418 119.914 -0.043 0.000 2.295 167 V HA -0.297 3.800 4.120 -0.037 0.000 0.246 167 V C 2.576 178.620 176.094 -0.084 0.000 1.049 167 V CA 2.039 64.294 62.300 -0.074 0.000 1.024 167 V CB -1.733 29.988 31.823 -0.171 0.000 0.648 167 V HN 0.195 nan 8.190 nan 0.000 0.447 168 c N 0.157 118.673 118.600 -0.141 0.000 2.388 168 c HA -0.198 4.349 4.570 -0.037 0.000 0.277 168 c C 2.820 177.060 174.090 0.250 0.000 1.210 168 c CA 1.276 57.592 56.329 -0.021 0.000 1.743 168 c CB -1.081 41.406 42.510 -0.038 0.000 2.047 168 c HN 0.543 nan 8.230 nan 0.000 0.458 169 K N 0.489 120.999 120.400 0.182 0.000 2.063 169 K HA -0.171 4.127 4.320 -0.037 0.000 0.208 169 K C 1.382 178.071 176.600 0.148 0.000 1.048 169 K CA 1.642 58.031 56.287 0.170 0.000 0.928 169 K CB -0.392 32.172 32.500 0.107 0.000 0.713 169 K HN 0.504 nan 8.250 nan 0.000 0.442 170 D N 0.248 120.721 120.400 0.121 0.000 2.348 170 D HA -0.062 4.556 4.640 -0.037 0.000 0.216 170 D C 1.703 178.096 176.300 0.155 0.000 0.970 170 D CA 0.872 54.941 54.000 0.114 0.000 0.889 170 D CB 0.090 40.942 40.800 0.086 0.000 0.912 170 D HN 0.207 nan 8.370 nan 0.000 0.524 171 S N -1.491 114.344 115.700 0.226 0.000 2.558 171 S HA 0.038 4.486 4.470 -0.037 0.000 0.217 171 S C 0.980 175.737 174.600 0.262 0.000 0.975 171 S CA -0.104 58.269 58.200 0.288 0.000 0.912 171 S CB 0.477 63.968 63.200 0.484 0.000 0.776 171 S HN 0.070 nan 8.310 nan 0.000 0.526 172 T N 0.026 114.721 114.554 0.235 0.000 2.900 172 T HA 0.471 4.799 4.350 -0.037 0.000 0.303 172 T C 0.164 174.930 174.700 0.110 0.000 1.142 172 T CA -0.827 61.394 62.100 0.202 0.000 1.007 172 T CB 1.706 70.738 68.868 0.272 0.000 1.156 172 T HN 0.085 nan 8.240 nan 0.000 0.490 173 R N 1.464 122.002 120.500 0.063 0.000 2.275 173 R HA 0.220 4.538 4.340 -0.037 0.000 0.199 173 R C 0.616 176.888 176.300 -0.047 0.000 0.989 173 R CA 0.275 56.379 56.100 0.007 0.000 1.016 173 R CB 0.099 30.393 30.300 -0.009 0.000 0.918 173 R HN 0.494 nan 8.270 nan 0.000 0.473 174 I N 1.569 122.086 120.570 -0.087 0.000 2.519 174 I HA 0.051 4.199 4.170 -0.037 0.000 0.287 174 I C 0.751 176.788 176.117 -0.133 0.000 1.047 174 I CA -0.257 60.912 61.300 -0.217 0.000 1.381 174 I CB 0.790 38.455 38.000 -0.558 0.000 1.417 174 I HN 0.013 nan 8.210 nan 0.000 0.540 175 R N 5.849 126.263 120.500 -0.144 0.000 2.343 175 R HA 0.206 4.524 4.340 -0.037 0.000 0.326 175 R C -0.660 175.606 176.300 -0.057 0.000 1.055 175 R CA -0.512 55.539 56.100 -0.081 0.000 0.961 175 R CB 0.234 30.484 30.300 -0.084 0.000 0.978 175 R HN 0.352 nan 8.270 nan 0.000 0.443 176 I N 4.217 124.800 120.570 0.023 0.000 2.472 176 I HA 0.124 4.272 4.170 -0.037 0.000 0.290 176 I C 1.040 177.211 176.117 0.090 0.000 1.016 176 I CA -0.014 61.350 61.300 0.107 0.000 1.348 176 I CB 1.130 39.250 38.000 0.200 0.000 1.417 176 I HN 0.687 nan 8.210 nan 0.000 0.521 177 T N 0.151 114.771 114.554 0.110 0.000 2.940 177 T HA 0.355 4.683 4.350 -0.037 0.000 0.288 177 T C 0.596 175.355 174.700 0.099 0.000 1.045 177 T CA -0.674 61.469 62.100 0.072 0.000 1.018 177 T CB 1.670 70.558 68.868 0.034 0.000 1.151 177 T HN 0.420 nan 8.240 nan 0.000 0.529 178 D N 0.666 121.096 120.400 0.051 0.000 2.311 178 D HA -0.077 4.540 4.640 -0.037 0.000 0.212 178 D C 1.094 177.401 176.300 0.010 0.000 0.972 178 D CA 0.866 54.882 54.000 0.025 0.000 0.887 178 D CB -0.184 40.600 40.800 -0.027 0.000 0.915 178 D HN 0.504 nan 8.370 nan 0.000 0.497 179 N N -0.085 118.647 118.700 0.053 0.000 2.362 179 N HA 0.067 4.785 4.740 -0.037 0.000 0.204 179 N C 0.158 175.809 175.510 0.234 0.000 1.166 179 N CA 0.263 53.373 53.050 0.099 0.000 0.831 179 N CB 0.407 38.914 38.487 0.033 0.000 1.008 179 N HN 0.296 nan 8.380 nan 0.000 0.472 180 M N 0.167 119.936 119.600 0.281 0.000 2.550 180 M HA 0.452 4.910 4.480 -0.037 0.000 0.292 180 M C -1.287 175.239 176.300 0.378 0.000 1.221 180 M CA -1.011 54.465 55.300 0.293 0.000 0.873 180 M CB 2.618 35.422 32.600 0.340 0.000 1.727 180 M HN -0.054 nan 8.290 nan 0.000 0.459 181 F N 0.143 120.184 119.950 0.151 0.000 2.626 181 F HA 0.899 5.403 4.527 -0.038 0.000 0.311 181 F C -0.944 174.728 175.800 -0.214 0.000 1.088 181 F CA -1.384 56.605 58.000 -0.019 0.000 0.949 181 F CB 0.847 39.789 39.000 -0.097 0.000 1.322 181 F HN 0.818 nan 8.300 nan 0.000 0.461 182 c N 1.780 120.222 118.600 -0.263 0.000 2.562 182 c HA 1.026 5.574 4.570 -0.037 0.000 0.332 182 c C -0.534 173.423 174.090 -0.221 0.000 1.201 182 c CA -0.082 55.881 56.329 -0.610 0.000 1.803 182 c CB 0.771 42.447 42.510 -1.390 0.000 2.328 182 c HN 1.593 nan 8.230 nan 0.000 0.500 183 A N 1.481 124.224 122.820 -0.129 0.000 2.459 183 A HA 0.693 4.990 4.320 -0.037 0.000 0.296 183 A C -1.454 176.216 177.584 0.143 0.000 1.039 183 A CA -0.436 51.606 52.037 0.008 0.000 0.698 183 A CB 0.534 19.524 19.000 -0.016 0.000 1.261 183 A HN 0.909 nan 8.150 nan 0.000 0.405 184 Y N 1.541 121.949 120.300 0.180 0.000 2.336 184 Y HA 0.202 4.729 4.550 -0.038 0.000 0.331 184 Y C 1.583 177.594 175.900 0.184 0.000 1.211 184 Y CA 0.198 58.395 58.100 0.161 0.000 1.346 184 Y CB 1.187 39.698 38.460 0.084 0.000 1.271 184 Y HN 0.754 nan 8.280 nan 0.000 0.538 185 K N 1.689 122.322 120.400 0.389 0.000 2.439 185 K HA -0.053 4.245 4.320 -0.037 0.000 0.197 185 K C 0.068 176.767 176.600 0.166 0.000 1.041 185 K CA 0.380 56.851 56.287 0.307 0.000 0.970 185 K CB -0.064 32.594 32.500 0.263 0.000 0.773 185 K HN 0.621 nan 8.250 nan 0.000 0.479 186 K N 1.029 121.189 120.400 -0.401 0.000 4.127 186 K HA -0.255 4.042 4.320 -0.037 0.000 0.554 186 K C -0.101 176.234 176.600 -0.441 0.000 2.533 186 K CA 1.113 57.031 56.287 -0.615 0.000 1.971 186 K CB -0.072 31.677 32.500 -1.252 0.000 1.601 186 K HN 0.227 nan 8.250 nan 0.000 0.443 187 R N -0.326 120.074 120.500 -0.167 0.000 3.084 187 R HA 0.763 5.081 4.340 -0.037 0.000 0.234 187 R C -0.145 176.276 176.300 0.202 0.000 1.433 187 R CA -0.592 55.546 56.100 0.064 0.000 1.053 187 R CB 1.978 32.291 30.300 0.023 0.000 1.449 187 R HN 0.862 nan 8.270 nan 0.000 0.505 188 G N 0.820 109.721 108.800 0.168 0.000 2.435 188 G HA2 0.203 4.140 3.960 -0.037 0.000 0.603 188 G HA3 0.203 4.140 3.960 -0.037 0.000 0.603 188 G C -2.010 172.978 174.900 0.146 0.000 1.496 188 G CA -0.704 44.493 45.100 0.161 0.000 0.896 188 G HN 0.545 nan 8.290 nan 0.000 0.657 189 D N -0.462 120.011 120.400 0.121 0.000 2.683 189 D HA 0.750 5.367 4.640 -0.037 0.000 0.246 189 D C 0.423 176.796 176.300 0.121 0.000 1.238 189 D CA 0.675 54.748 54.000 0.122 0.000 0.759 189 D CB 1.777 42.623 40.800 0.078 0.000 1.349 189 D HN 1.163 nan 8.370 nan 0.000 0.426 190 A N 0.341 123.247 122.820 0.143 0.000 2.280 190 A HA 0.715 5.013 4.320 -0.037 0.000 0.268 190 A C 0.124 177.755 177.584 0.079 0.000 1.111 190 A CA -0.063 52.047 52.037 0.121 0.000 0.814 190 A CB 0.548 19.634 19.000 0.143 0.000 1.093 190 A HN 0.710 nan 8.150 nan 0.000 0.498 191 c N -1.636 117.013 118.600 0.082 0.000 3.272 191 c HA 0.494 5.041 4.570 -0.037 0.000 0.363 191 c C -0.231 173.916 174.090 0.095 0.000 1.514 191 c CA -0.530 55.846 56.329 0.078 0.000 1.185 191 c CB 0.601 43.155 42.510 0.073 0.000 1.716 191 c HN 1.048 nan 8.230 nan 0.000 0.440 192 E N 0.153 120.409 120.200 0.094 0.000 2.442 192 E HA 0.366 4.694 4.350 -0.037 0.000 0.262 192 E C 1.104 177.775 176.600 0.119 0.000 1.004 192 E CA 1.540 58.006 56.400 0.109 0.000 0.928 192 E CB 0.317 30.072 29.700 0.090 0.000 0.937 192 E HN 1.508 nan 8.360 nan 0.000 0.446 193 G N 4.414 113.297 108.800 0.138 0.000 2.299 193 G HA2 -0.268 3.670 3.960 -0.037 0.000 0.237 193 G HA3 -0.268 3.670 3.960 -0.037 0.000 0.237 193 G C 0.681 175.689 174.900 0.179 0.000 1.027 193 G CA 0.358 45.549 45.100 0.151 0.000 0.619 193 G HN 0.677 nan 8.290 nan 0.000 0.513 194 D N 0.956 121.453 120.400 0.161 0.000 2.347 194 D HA 0.202 4.820 4.640 -0.037 0.000 0.213 194 D C 1.477 177.875 176.300 0.164 0.000 0.985 194 D CA 0.863 54.957 54.000 0.158 0.000 0.879 194 D CB 0.073 40.951 40.800 0.131 0.000 0.919 194 D HN 0.378 nan 8.370 nan 0.000 0.526 195 S N -0.758 115.043 115.700 0.168 0.000 2.571 195 S HA 0.180 4.628 4.470 -0.037 0.000 0.298 195 S C 1.561 176.228 174.600 0.112 0.000 1.280 195 S CA 1.118 59.420 58.200 0.171 0.000 1.052 195 S CB 0.350 63.690 63.200 0.233 0.000 0.799 195 S HN 0.518 nan 8.310 nan 0.000 0.501 196 G N 2.816 111.672 108.800 0.092 0.000 2.234 196 G HA2 -0.216 3.721 3.960 -0.037 0.000 0.260 196 G HA3 -0.216 3.721 3.960 -0.037 0.000 0.260 196 G C 0.520 175.515 174.900 0.158 0.000 0.987 196 G CA 0.310 45.462 45.100 0.087 0.000 0.625 196 G HN 1.221 nan 8.290 nan 0.000 0.532 197 G N 0.607 109.516 108.800 0.182 0.000 2.634 197 G HA2 0.559 4.496 3.960 -0.037 0.000 0.255 197 G HA3 0.559 4.496 3.960 -0.037 0.000 0.255 197 G C -2.145 172.898 174.900 0.239 0.000 1.205 197 G CA -0.218 45.001 45.100 0.198 0.000 0.884 197 G HN 0.340 nan 8.290 nan 0.000 0.549 198 P HA 0.292 nan 4.420 nan 0.000 0.288 198 P C -1.245 176.218 177.300 0.271 0.000 1.267 198 P CA -0.592 62.657 63.100 0.249 0.000 0.815 198 P CB 1.247 33.071 31.700 0.206 0.000 0.989 199 F N 4.788 124.823 119.950 0.142 0.000 2.361 199 F HA 0.420 4.925 4.527 -0.037 0.000 0.364 199 F C -0.323 175.533 175.800 0.094 0.000 1.120 199 F CA -0.511 57.522 58.000 0.055 0.000 1.102 199 F CB 0.717 39.637 39.000 -0.134 0.000 1.183 199 F HN 0.161 nan 8.300 nan 0.000 0.476 200 V N 4.265 124.113 119.914 -0.111 0.000 2.919 200 V HA 0.695 4.793 4.120 -0.037 0.000 0.316 200 V C -0.645 175.478 176.094 0.049 0.000 1.077 200 V CA -1.005 61.336 62.300 0.068 0.000 0.977 200 V CB 2.038 33.945 31.823 0.141 0.000 1.039 200 V HN 0.848 nan 8.190 nan 0.000 0.441 201 M N 2.375 122.068 119.600 0.156 0.000 2.518 201 M HA 0.538 4.995 4.480 -0.037 0.000 0.300 201 M C -0.790 175.431 176.300 -0.131 0.000 1.175 201 M CA -0.549 54.767 55.300 0.027 0.000 0.890 201 M CB 2.744 35.343 32.600 -0.001 0.000 1.710 201 M HN 0.781 nan 8.290 nan 0.000 0.453 202 K N 1.173 121.227 120.400 -0.577 0.000 2.234 202 K HA 0.377 4.674 4.320 -0.037 0.000 0.277 202 K C 0.158 176.497 176.600 -0.434 0.000 1.038 202 K CA -0.125 55.596 56.287 -0.944 0.000 0.888 202 K CB 1.585 33.077 32.500 -1.680 0.000 1.091 202 K HN 0.763 nan 8.250 nan 0.000 0.467 203 S N 3.534 119.100 115.700 -0.224 0.000 2.110 203 S HA -0.160 4.288 4.470 -0.037 0.000 0.152 203 S C 0.857 175.358 174.600 -0.164 0.000 1.404 203 S CA 1.243 59.374 58.200 -0.115 0.000 2.390 203 S CB -0.395 62.843 63.200 0.064 0.000 0.276 203 S HN 1.038 nan 8.310 nan 0.000 0.349 204 N N 0.876 119.568 118.700 -0.014 0.000 2.231 204 N HA -0.399 4.318 4.740 -0.037 0.000 0.232 204 N C 0.179 175.679 175.510 -0.016 0.000 1.357 204 N CA 1.235 54.287 53.050 0.004 0.000 0.795 204 N CB -1.725 36.789 38.487 0.045 0.000 1.266 204 N HN 0.731 nan 8.380 nan 0.000 0.616 205 N N -1.308 117.357 118.700 -0.058 0.000 2.778 205 N HA -0.191 4.526 4.740 -0.037 0.000 0.249 205 N C -0.837 174.596 175.510 -0.128 0.000 1.069 205 N CA 1.017 54.004 53.050 -0.105 0.000 0.831 205 N CB -0.438 38.014 38.487 -0.058 0.000 1.142 205 N HN 0.567 nan 8.380 nan 0.000 0.573 206 R N -0.558 119.877 120.500 -0.108 0.000 2.536 206 R HA 0.313 4.631 4.340 -0.037 0.000 0.279 206 R C -0.574 175.553 176.300 -0.288 0.000 1.001 206 R CA -0.344 55.662 56.100 -0.156 0.000 1.027 206 R CB 0.658 30.822 30.300 -0.227 0.000 1.096 206 R HN 0.067 nan 8.270 nan 0.000 0.502 207 W N 1.618 122.733 121.300 -0.308 0.000 2.390 207 W HA 0.289 4.930 4.660 -0.031 0.000 0.312 207 W C -0.582 175.576 176.519 -0.602 0.000 1.123 207 W CA -0.065 57.084 57.345 -0.326 0.000 1.202 207 W CB 0.676 29.929 29.460 -0.345 0.000 1.251 207 W HN 0.406 nan 8.180 nan 0.000 0.511 208 Y N 1.656 121.935 120.300 -0.036 0.000 2.377 208 Y HA 0.231 4.760 4.550 -0.036 0.000 0.339 208 Y C 0.286 176.157 175.900 -0.048 0.000 1.011 208 Y CA -1.179 56.878 58.100 -0.072 0.000 1.093 208 Y CB 1.626 40.052 38.460 -0.057 0.000 1.201 208 Y HN 0.294 nan 8.280 nan 0.000 0.455 209 Q N 3.529 123.368 119.800 0.065 0.000 2.314 209 Q HA 0.222 4.540 4.340 -0.037 0.000 0.257 209 Q C -0.092 176.030 176.000 0.202 0.000 0.975 209 Q CA -0.340 55.523 55.803 0.100 0.000 0.933 209 Q CB 0.685 29.446 28.738 0.039 0.000 1.195 209 Q HN 0.783 nan 8.270 nan 0.000 0.426 210 M N 2.054 121.813 119.600 0.265 0.000 2.491 210 M HA 0.314 4.772 4.480 -0.037 0.000 0.259 210 M C 0.594 177.102 176.300 0.347 0.000 1.163 210 M CA 0.417 55.853 55.300 0.226 0.000 1.109 210 M CB 0.633 33.303 32.600 0.116 0.000 1.353 210 M HN 0.574 nan 8.290 nan 0.000 0.500 211 G N 0.654 109.739 108.800 0.476 0.000 2.672 211 G HA2 0.755 4.693 3.960 -0.037 0.000 0.292 211 G HA3 0.755 4.693 3.960 -0.037 0.000 0.292 211 G C -1.433 173.698 174.900 0.386 0.000 1.375 211 G CA -0.514 44.861 45.100 0.459 0.000 0.890 211 G HN 0.110 nan 8.290 nan 0.000 0.476 212 I N 0.666 121.433 120.570 0.329 0.000 2.498 212 I HA 0.261 4.409 4.170 -0.037 0.000 0.290 212 I C -0.028 176.270 176.117 0.302 0.000 1.032 212 I CA -1.123 60.364 61.300 0.312 0.000 1.073 212 I CB 2.399 40.532 38.000 0.222 0.000 1.251 212 I HN 0.123 nan 8.210 nan 0.000 0.426 213 V N 4.941 125.033 119.914 0.296 0.000 2.493 213 V HA -0.018 4.080 4.120 -0.037 0.000 0.292 213 V C 0.801 176.930 176.094 0.058 0.000 1.016 213 V CA 0.759 63.102 62.300 0.073 0.000 1.097 213 V CB 0.786 32.697 31.823 0.146 0.000 0.947 213 V HN 0.973 nan 8.190 nan 0.000 0.479 214 S N 4.840 120.493 115.700 -0.078 0.000 3.142 214 S HA 0.371 4.818 4.470 -0.037 0.000 0.223 214 S C -0.090 174.673 174.600 0.270 0.000 0.939 214 S CA 0.017 58.332 58.200 0.192 0.000 0.826 214 S CB 0.543 63.859 63.200 0.193 0.000 0.823 214 S HN 0.881 nan 8.310 nan 0.000 0.612 215 W N -0.172 121.083 121.300 -0.074 0.000 2.937 215 W HA 0.627 5.264 4.660 -0.038 0.000 0.360 215 W C -0.705 175.812 176.519 -0.003 0.000 1.215 215 W CA -0.565 56.737 57.345 -0.071 0.000 1.183 215 W CB 0.373 29.767 29.460 -0.109 0.000 1.458 215 W HN 0.586 nan 8.180 nan 0.000 0.574 216 G N 0.382 109.388 108.800 0.343 0.000 2.556 216 G HA2 0.371 4.308 3.960 -0.037 0.000 0.294 216 G HA3 0.371 4.308 3.960 -0.037 0.000 0.294 216 G C -1.441 173.638 174.900 0.299 0.000 1.516 216 G CA -0.907 44.329 45.100 0.228 0.000 0.824 216 G HN 0.502 nan 8.290 nan 0.000 0.535 220 c N 0.800 119.427 118.600 0.044 0.000 3.206 220 c HA 0.803 5.350 4.570 -0.037 0.000 0.206 220 c C 0.192 174.300 174.090 0.029 0.000 1.836 220 c CA -0.579 55.774 56.329 0.041 0.000 1.382 220 c CB -1.511 41.028 42.510 0.048 0.000 2.405 220 c HN 0.613 nan 8.230 nan 0.000 0.516 221 R N 0.138 120.622 120.500 -0.027 0.000 3.466 221 R HA 0.132 4.449 4.340 -0.037 0.000 0.262 221 R C -2.133 174.119 176.300 -0.079 0.000 0.997 221 R CA -0.696 55.384 56.100 -0.033 0.000 0.978 221 R CB 0.564 30.855 30.300 -0.015 0.000 1.256 221 R HN 0.192 nan 8.270 nan 0.000 0.536 222 D N 0.535 120.901 120.400 -0.057 0.000 2.424 222 D HA 0.197 4.814 4.640 -0.037 0.000 0.244 222 D C 1.372 177.610 176.300 -0.103 0.000 1.134 222 D CA 1.962 55.917 54.000 -0.075 0.000 0.881 222 D CB 1.008 41.791 40.800 -0.029 0.000 1.191 222 D HN 0.770 nan 8.370 nan 0.000 0.445 223 G N 1.501 110.198 108.800 -0.172 0.000 2.168 223 G HA2 -0.267 3.671 3.960 -0.037 0.000 0.263 223 G HA3 -0.267 3.671 3.960 -0.037 0.000 0.263 223 G C 0.396 175.193 174.900 -0.173 0.000 0.977 223 G CA 0.467 45.495 45.100 -0.120 0.000 0.659 223 G HN 0.401 nan 8.290 nan 0.000 0.533 224 K N -0.755 119.440 120.400 -0.341 0.000 2.185 224 K HA 0.805 5.103 4.320 -0.037 0.000 0.240 224 K C -0.654 175.574 176.600 -0.619 0.000 0.983 224 K CA -0.692 55.460 56.287 -0.226 0.000 0.873 224 K CB 1.391 33.866 32.500 -0.042 0.000 1.118 224 K HN 0.219 nan 8.250 nan 0.000 0.441 225 Y N -1.667 118.641 120.300 0.013 0.000 2.562 225 Y HA 0.399 4.926 4.550 -0.038 0.000 0.345 225 Y C 0.659 176.434 175.900 -0.208 0.000 1.045 225 Y CA -1.194 56.832 58.100 -0.122 0.000 1.028 225 Y CB 1.920 40.227 38.460 -0.256 0.000 1.297 225 Y HN 0.688 nan 8.280 nan 0.000 0.463 226 G N 1.122 109.881 108.800 -0.070 0.000 2.432 226 G HA2 0.437 4.375 3.960 -0.037 0.000 0.257 226 G HA3 0.437 4.375 3.960 -0.037 0.000 0.257 226 G C -1.417 173.098 174.900 -0.640 0.000 1.238 226 G CA -0.067 44.879 45.100 -0.257 0.000 0.838 226 G HN 0.336 nan 8.290 nan 0.000 0.547 227 F N 0.410 119.776 119.950 -0.975 0.000 2.480 227 F HA 0.559 5.063 4.527 -0.038 0.000 0.329 227 F C -0.403 174.688 175.800 -1.181 0.000 1.091 227 F CA -0.349 56.983 58.000 -1.113 0.000 0.972 227 F CB 2.133 40.000 39.000 -1.889 0.000 1.150 227 F HN 0.345 nan 8.300 nan 0.000 0.467 228 Y N 0.110 120.038 120.300 -0.620 0.000 2.462 228 Y HA 0.377 4.904 4.550 -0.039 0.000 0.346 228 Y C 0.110 175.777 175.900 -0.388 0.000 0.976 228 Y CA -1.303 56.425 58.100 -0.621 0.000 1.044 228 Y CB 1.847 39.561 38.460 -1.244 0.000 1.230 228 Y HN 0.411 nan 8.280 nan 0.000 0.455 229 T N 2.753 117.327 114.554 0.033 0.000 2.888 229 T HA -0.047 4.281 4.350 -0.037 0.000 0.301 229 T C -0.177 174.668 174.700 0.241 0.000 1.001 229 T CA -0.070 62.118 62.100 0.148 0.000 1.147 229 T CB -0.147 68.826 68.868 0.174 0.000 0.931 229 T HN 0.469 nan 8.240 nan 0.000 0.541 230 H N 4.189 123.402 119.070 0.239 0.000 3.157 230 H HA 0.151 4.685 4.556 -0.037 0.000 0.260 230 H C 0.920 176.415 175.328 0.278 0.000 1.232 230 H CA -0.293 55.982 56.048 0.378 0.000 1.488 230 H CB 0.191 30.146 29.762 0.321 0.000 1.548 230 H HN 0.394 nan 8.280 nan 0.000 0.487 231 V N 6.159 126.308 119.914 0.392 0.000 2.307 231 V HA -0.261 3.837 4.120 -0.037 0.000 0.245 231 V C 2.194 178.488 176.094 0.333 0.000 1.045 231 V CA 1.625 64.120 62.300 0.326 0.000 1.024 231 V CB -0.835 31.156 31.823 0.280 0.000 0.651 231 V HN 0.618 nan 8.190 nan 0.000 0.449 232 F N 1.345 121.471 119.950 0.293 0.000 2.120 232 F HA -0.203 4.301 4.527 -0.038 0.000 0.300 232 F C 2.552 178.491 175.800 0.233 0.000 1.095 232 F CA 1.690 59.837 58.000 0.245 0.000 1.249 232 F CB -0.296 38.826 39.000 0.204 0.000 0.995 232 F HN -0.019 nan 8.300 nan 0.000 0.480 233 R N 0.297 120.879 120.500 0.137 0.000 2.193 233 R HA -0.059 4.259 4.340 -0.037 0.000 0.229 233 R C 1.643 177.879 176.300 -0.107 0.000 1.110 233 R CA 1.122 57.142 56.100 -0.133 0.000 0.988 233 R CB -0.671 29.529 30.300 -0.166 0.000 0.871 233 R HN 0.385 nan 8.270 nan 0.000 0.458 234 L N -0.023 121.214 121.223 0.022 0.000 2.818 234 L HA 0.184 4.502 4.340 -0.037 0.000 0.243 234 L C 1.964 178.936 176.870 0.170 0.000 1.185 234 L CA -0.066 54.858 54.840 0.140 0.000 0.988 234 L CB 0.176 42.365 42.059 0.216 0.000 1.292 234 L HN -0.075 nan 8.230 nan 0.000 0.519 235 K N 0.783 121.163 120.400 -0.033 0.000 2.228 235 K HA -0.077 4.220 4.320 -0.037 0.000 0.202 235 K C 1.760 178.336 176.600 -0.039 0.000 1.051 235 K CA 0.788 57.055 56.287 -0.032 0.000 0.960 235 K CB 0.290 32.720 32.500 -0.117 0.000 0.743 235 K HN 0.248 nan 8.250 nan 0.000 0.458 236 K N -0.285 120.083 120.400 -0.053 0.000 2.044 236 K HA -0.224 4.074 4.320 -0.037 0.000 0.210 236 K C 1.816 178.423 176.600 0.010 0.000 1.049 236 K CA 1.973 58.246 56.287 -0.024 0.000 0.927 236 K CB -0.324 32.172 32.500 -0.007 0.000 0.713 236 K HN 0.282 nan 8.250 nan 0.000 0.443 237 W N 1.854 123.114 121.300 -0.066 0.000 2.358 237 W HA -0.143 4.494 4.660 -0.039 0.000 0.303 237 W C 1.578 178.025 176.519 -0.120 0.000 1.208 237 W CA 1.260 58.548 57.345 -0.096 0.000 1.274 237 W CB -0.234 29.168 29.460 -0.098 0.000 1.138 237 W HN -0.053 nan 8.180 nan 0.000 0.515 238 I N 0.410 120.890 120.570 -0.150 0.000 2.127 238 I HA -0.372 3.776 4.170 -0.037 0.000 0.241 238 I C 2.528 178.325 176.117 -0.533 0.000 1.075 238 I CA 1.968 63.012 61.300 -0.426 0.000 1.334 238 I CB -0.880 37.056 38.000 -0.108 0.000 1.040 238 I HN 0.034 nan 8.210 nan 0.000 0.405 239 Q N 1.017 120.622 119.800 -0.326 0.000 2.084 239 Q HA -0.215 4.103 4.340 -0.037 0.000 0.202 239 Q C 2.212 178.002 176.000 -0.350 0.000 0.978 239 Q CA 1.595 57.218 55.803 -0.299 0.000 0.844 239 Q CB -0.128 28.510 28.738 -0.166 0.000 0.898 239 Q HN 0.151 nan 8.270 nan 0.000 0.426 240 K N -0.351 119.848 120.400 -0.335 0.000 2.034 240 K HA -0.166 4.131 4.320 -0.037 0.000 0.214 240 K C 1.891 178.232 176.600 -0.432 0.000 1.051 240 K CA 1.759 57.859 56.287 -0.312 0.000 0.931 240 K CB -0.533 31.813 32.500 -0.257 0.000 0.715 240 K HN 0.193 nan 8.250 nan 0.000 0.446 241 V N 1.459 120.950 119.914 -0.704 0.000 2.407 241 V HA -0.237 3.860 4.120 -0.037 0.000 0.248 241 V C 2.339 177.980 176.094 -0.755 0.000 1.055 241 V CA 1.624 63.438 62.300 -0.810 0.000 1.049 241 V CB -0.307 30.797 31.823 -1.199 0.000 0.662 241 V HN 0.275 nan 8.190 nan 0.000 0.455 242 I N -0.055 120.025 120.570 -0.818 0.000 2.500 242 I HA -0.133 4.015 4.170 -0.037 0.000 0.252 242 I C 2.059 177.962 176.117 -0.356 0.000 1.142 242 I CA 0.995 61.802 61.300 -0.821 0.000 1.451 242 I CB -0.410 37.016 38.000 -0.956 0.000 1.093 242 I HN 0.286 nan 8.210 nan 0.000 0.430 243 D N 0.646 120.876 120.400 -0.283 0.000 2.218 243 D HA -0.093 4.525 4.640 -0.037 0.000 0.204 243 D C 0.748 176.988 176.300 -0.100 0.000 0.976 243 D CA 0.595 54.505 54.000 -0.151 0.000 0.853 243 D CB -0.108 40.612 40.800 -0.132 0.000 0.939 243 D HN 0.318 nan 8.370 nan 0.000 0.481 244 Q N 0.000 119.717 119.800 -0.138 0.000 2.315 244 Q HA 0.000 4.318 4.340 -0.037 0.000 0.214 244 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 244 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481