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 1hap_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 ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.128 176.117 0.019 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 17 V N 4.279 124.223 119.914 0.050 0.000 2.398 17 V HA 0.467 4.587 4.120 0.001 0.000 0.286 17 V C 0.462 176.587 176.094 0.052 0.000 1.026 17 V CA -0.282 62.045 62.300 0.045 0.000 0.868 17 V CB 1.237 33.094 31.823 0.057 0.000 0.982 17 V HN 0.868 nan 8.190 nan 0.000 0.443 18 E N 2.356 122.574 120.200 0.030 0.000 2.340 18 E HA -0.168 4.183 4.350 0.001 0.000 0.240 18 E C 0.357 176.969 176.600 0.020 0.000 1.154 18 E CA 1.077 57.489 56.400 0.021 0.000 0.717 18 E CB -1.099 28.614 29.700 0.023 0.000 1.250 18 E HN 1.041 nan 8.360 nan 0.000 0.386 19 G N -1.085 107.721 108.800 0.010 0.000 3.212 19 G HA2 0.799 4.760 3.960 0.001 0.000 0.188 19 G HA3 0.799 4.760 3.960 0.001 0.000 0.188 19 G C -0.214 174.677 174.900 -0.015 0.000 1.254 19 G CA 0.317 45.420 45.100 0.005 0.000 0.957 19 G HN 0.329 nan 8.290 nan 0.000 0.596 20 S N -1.161 114.524 115.700 -0.025 0.000 2.794 20 S HA 0.574 5.044 4.470 0.001 0.000 0.299 20 S C -1.711 172.861 174.600 -0.046 0.000 1.179 20 S CA -0.872 57.310 58.200 -0.030 0.000 0.838 20 S CB 1.514 64.703 63.200 -0.019 0.000 1.206 20 S HN 0.386 nan 8.310 nan 0.000 0.523 21 D N 1.291 121.673 120.400 -0.030 0.000 2.399 21 D HA 0.554 5.195 4.640 0.001 0.000 0.241 21 D C 0.163 176.456 176.300 -0.010 0.000 1.133 21 D CA 0.223 54.209 54.000 -0.024 0.000 0.890 21 D CB 0.548 41.359 40.800 0.017 0.000 1.201 21 D HN 0.817 nan 8.370 nan 0.000 0.432 22 A N 1.962 124.783 122.820 0.002 0.000 2.340 22 A HA 0.396 4.716 4.320 0.001 0.000 0.268 22 A C 0.128 177.788 177.584 0.127 0.000 1.100 22 A CA -0.578 51.466 52.037 0.012 0.000 0.803 22 A CB 0.307 19.280 19.000 -0.046 0.000 1.043 22 A HN 0.554 nan 8.150 nan 0.000 0.488 23 E N 1.259 121.467 120.200 0.013 0.000 2.283 23 E HA 0.426 4.777 4.350 0.001 0.000 0.267 23 E C -0.456 176.088 176.600 -0.093 0.000 1.045 23 E CA -0.958 55.430 56.400 -0.020 0.000 0.884 23 E CB 0.627 30.304 29.700 -0.039 0.000 1.106 23 E HN 0.464 nan 8.360 nan 0.000 0.408 24 I N 1.247 121.711 120.570 -0.177 0.000 2.872 24 I HA 0.056 4.226 4.170 0.001 0.000 0.291 24 I C 1.601 177.642 176.117 -0.128 0.000 1.216 24 I CA 0.366 61.543 61.300 -0.205 0.000 1.424 24 I CB -1.104 36.805 38.000 -0.152 0.000 1.351 24 I HN 0.889 nan 8.210 nan 0.000 0.592 25 G N 4.566 113.307 108.800 -0.098 0.000 2.283 25 G HA2 -0.327 3.633 3.960 0.001 0.000 0.280 25 G HA3 -0.327 3.633 3.960 0.001 0.000 0.280 25 G C 0.861 175.589 174.900 -0.288 0.000 1.029 25 G CA 0.653 45.642 45.100 -0.186 0.000 0.840 25 G HN 0.681 nan 8.290 nan 0.000 0.505 26 M N -0.458 118.959 119.600 -0.305 0.000 2.506 26 M HA 0.139 4.619 4.480 0.001 0.000 0.260 26 M C 0.440 176.268 176.300 -0.788 0.000 1.104 26 M CA 1.244 56.295 55.300 -0.415 0.000 1.112 26 M CB 0.271 32.700 32.600 -0.284 0.000 1.401 26 M HN 0.216 nan 8.290 nan 0.000 0.473 27 S N 0.069 115.212 115.700 -0.929 0.000 2.592 27 S HA 0.230 4.701 4.470 0.001 0.000 0.151 27 S C -2.156 171.837 174.600 -1.011 0.000 1.280 27 S CA -0.844 56.406 58.200 -1.584 0.000 1.187 27 S CB 0.948 63.478 63.200 -1.117 0.000 1.471 27 S HN 0.110 nan 8.310 nan 0.000 0.409 28 P HA -0.081 nan 4.420 nan 0.000 0.221 28 P C 1.045 178.353 177.300 0.014 0.000 1.145 28 P CA 0.921 63.883 63.100 -0.230 0.000 0.795 28 P CB -0.205 31.483 31.700 -0.020 0.000 0.775 29 W N 0.104 121.401 121.300 -0.006 0.000 2.444 29 W HA 0.112 4.773 4.660 0.001 0.000 0.308 29 W C 0.977 177.537 176.519 0.069 0.000 1.183 29 W CA -0.380 56.980 57.345 0.024 0.000 1.340 29 W CB -1.945 27.510 29.460 -0.008 0.000 1.138 29 W HN -0.195 nan 8.180 nan 0.000 0.510 30 Q N 2.236 122.131 119.800 0.157 0.000 2.398 30 Q HA 0.104 4.444 4.340 0.001 0.000 0.329 30 Q C -0.832 175.301 176.000 0.222 0.000 1.079 30 Q CA 0.685 56.569 55.803 0.136 0.000 1.041 30 Q CB 0.441 29.136 28.738 -0.072 0.000 1.084 30 Q HN 0.158 nan 8.270 nan 0.000 0.386 31 V N 5.795 125.873 119.914 0.273 0.000 2.789 31 V HA 0.463 4.583 4.120 0.001 0.000 0.311 31 V C -0.436 175.856 176.094 0.329 0.000 1.073 31 V CA -0.899 61.561 62.300 0.266 0.000 0.921 31 V CB 1.930 33.886 31.823 0.221 0.000 1.009 31 V HN 0.955 nan 8.190 nan 0.000 0.426 32 M N 6.108 125.850 119.600 0.236 0.000 2.167 32 M HA 0.559 5.040 4.480 0.001 0.000 0.333 32 M C -1.672 174.689 176.300 0.102 0.000 1.030 32 M CA -0.663 54.743 55.300 0.177 0.000 0.963 32 M CB 1.295 33.815 32.600 -0.132 0.000 1.589 32 M HN 0.680 nan 8.290 nan 0.000 0.431 33 L N 7.677 129.005 121.223 0.175 0.000 2.282 33 L HA 0.749 5.089 4.340 0.001 0.000 0.288 33 L C -2.148 174.891 176.870 0.282 0.000 1.033 33 L CA -0.147 54.809 54.840 0.194 0.000 0.807 33 L CB 1.097 43.257 42.059 0.167 0.000 1.209 33 L HN 0.868 nan 8.230 nan 0.000 0.423 34 F N 4.682 124.656 119.950 0.041 0.000 2.672 34 F HA 0.511 5.038 4.527 0.001 0.000 0.311 34 F C -0.333 175.479 175.800 0.020 0.000 1.113 34 F CA -1.231 56.787 58.000 0.031 0.000 0.996 34 F CB 0.916 39.923 39.000 0.012 0.000 1.286 34 F HN 0.861 nan 8.300 nan 0.000 0.441 35 R N 1.627 121.933 120.500 -0.323 0.000 3.325 35 R HA 0.205 4.545 4.340 0.001 0.000 0.269 35 R C -0.191 175.774 176.300 -0.559 0.000 1.073 35 R CA 0.428 56.311 56.100 -0.361 0.000 1.142 35 R CB 0.061 30.207 30.300 -0.255 0.000 1.050 35 R HN 0.827 nan 8.270 nan 0.000 0.513 36 S N 1.372 116.991 115.700 -0.135 0.000 2.488 36 S HA 0.204 4.675 4.470 0.001 0.000 0.278 36 S C -2.147 172.395 174.600 -0.096 0.000 1.259 36 S CA -1.391 56.742 58.200 -0.111 0.000 1.061 36 S CB 0.672 63.828 63.200 -0.074 0.000 0.910 36 S HN 0.319 nan 8.310 nan 0.000 0.491 37 P HA 0.102 nan 4.420 nan 0.000 0.271 37 P C -0.716 176.465 177.300 -0.198 0.000 1.216 37 P CA -0.384 62.649 63.100 -0.112 0.000 0.776 37 P CB 0.283 31.935 31.700 -0.080 0.000 0.881 38 Q N 2.372 122.044 119.800 -0.213 0.000 2.371 38 Q HA 0.006 4.346 4.340 0.001 0.000 0.254 38 Q C 0.006 175.787 176.000 -0.366 0.000 1.264 38 Q CA 0.372 55.948 55.803 -0.379 0.000 0.904 38 Q CB -0.277 28.354 28.738 -0.179 0.000 1.507 38 Q HN 0.481 nan 8.270 nan 0.000 0.495 39 E N 2.717 122.568 120.200 -0.581 0.000 2.449 39 E HA 0.372 4.723 4.350 0.001 0.000 0.278 39 E C -1.592 174.935 176.600 -0.122 0.000 0.992 39 E CA -1.139 55.129 56.400 -0.220 0.000 0.807 39 E CB 0.699 30.366 29.700 -0.054 0.000 1.350 39 E HN 0.373 nan 8.360 nan 0.000 0.462 40 L N 1.782 123.183 121.223 0.297 0.000 2.350 40 L HA 0.291 4.632 4.340 0.001 0.000 0.275 40 L C 0.100 177.103 176.870 0.221 0.000 1.099 40 L CA -0.073 55.002 54.840 0.392 0.000 0.808 40 L CB 1.195 43.444 42.059 0.317 0.000 1.149 40 L HN 0.808 nan 8.230 nan 0.000 0.442 41 L N 2.509 123.861 121.223 0.216 0.000 2.694 41 L HA 0.586 4.926 4.340 0.001 0.000 0.228 41 L C 0.109 177.081 176.870 0.169 0.000 1.048 41 L CA 0.059 54.992 54.840 0.156 0.000 0.887 41 L CB 0.311 42.429 42.059 0.098 0.000 1.265 41 L HN 0.618 nan 8.230 nan 0.000 0.492 42 c N -0.659 118.055 118.600 0.190 0.000 3.293 42 c HA 0.800 5.370 4.570 0.001 0.000 0.362 42 c C 0.385 174.620 174.090 0.242 0.000 1.539 42 c CA -0.566 55.877 56.329 0.191 0.000 1.201 42 c CB 0.958 43.536 42.510 0.113 0.000 1.770 42 c HN 0.512 nan 8.230 nan 0.000 0.440 43 G N -0.186 108.753 108.800 0.231 0.000 2.434 43 G HA2 0.829 4.790 3.960 0.001 0.000 0.330 43 G HA3 0.829 4.790 3.960 0.001 0.000 0.330 43 G C -0.968 174.060 174.900 0.214 0.000 1.155 43 G CA 0.230 45.483 45.100 0.255 0.000 0.917 43 G HN 1.496 nan 8.290 nan 0.000 0.493 44 A N 0.011 122.968 122.820 0.228 0.000 2.572 44 A HA 0.817 5.138 4.320 0.001 0.000 0.295 44 A C -0.260 177.470 177.584 0.243 0.000 1.072 44 A CA -0.192 51.977 52.037 0.220 0.000 0.691 44 A CB 1.615 20.739 19.000 0.208 0.000 1.291 44 A HN 1.862 nan 8.150 nan 0.000 0.404 45 S N 1.329 117.176 115.700 0.245 0.000 2.473 45 S HA 0.604 5.074 4.470 0.001 0.000 0.307 45 S C -0.418 174.337 174.600 0.258 0.000 1.094 45 S CA -0.593 57.771 58.200 0.272 0.000 1.070 45 S CB 1.145 64.501 63.200 0.260 0.000 1.019 45 S HN 1.072 nan 8.310 nan 0.000 0.480 46 L N 5.508 126.897 121.223 0.276 0.000 2.485 46 L HA 0.316 4.656 4.340 0.001 0.000 0.279 46 L C 0.849 177.864 176.870 0.241 0.000 1.124 46 L CA -0.331 54.671 54.840 0.269 0.000 0.888 46 L CB 0.131 42.360 42.059 0.283 0.000 1.217 46 L HN 0.960 nan 8.230 nan 0.000 0.464 47 I N 1.545 122.257 120.570 0.237 0.000 3.956 47 I HA 0.251 4.421 4.170 0.001 0.000 0.333 47 I C 0.195 176.434 176.117 0.204 0.000 1.302 47 I CA -0.044 61.361 61.300 0.175 0.000 1.122 47 I CB 0.221 38.312 38.000 0.152 0.000 1.013 47 I HN 0.579 nan 8.210 nan 0.000 0.405 48 S N 0.260 116.136 115.700 0.292 0.000 2.683 48 S HA 0.031 4.501 4.470 0.001 0.000 0.278 48 S C 0.279 175.112 174.600 0.389 0.000 1.059 48 S CA -0.175 58.246 58.200 0.368 0.000 0.847 48 S CB 0.527 63.915 63.200 0.312 0.000 1.078 48 S HN 0.395 nan 8.310 nan 0.000 0.456 49 D N 0.942 121.574 120.400 0.386 0.000 2.347 49 D HA -0.222 4.418 4.640 0.001 0.000 0.208 49 D C 1.128 177.431 176.300 0.005 0.000 0.994 49 D CA 1.202 55.199 54.000 -0.005 0.000 0.924 49 D CB -0.071 40.507 40.800 -0.369 0.000 0.892 49 D HN 0.535 nan 8.370 nan 0.000 0.471 50 R N -1.769 118.768 120.500 0.062 0.000 2.561 50 R HA 0.107 4.447 4.340 0.001 0.000 0.213 50 R C -0.145 176.060 176.300 -0.159 0.000 0.885 50 R CA -0.223 55.821 56.100 -0.093 0.000 1.002 50 R CB 0.412 30.598 30.300 -0.190 0.000 1.432 50 R HN 0.061 nan 8.270 nan 0.000 0.651 51 W N 1.672 123.035 121.300 0.105 0.000 2.315 51 W HA 0.371 5.031 4.660 0.001 0.000 0.316 51 W C -0.251 176.349 176.519 0.136 0.000 1.211 51 W CA -0.362 57.052 57.345 0.114 0.000 1.201 51 W CB 1.357 30.867 29.460 0.084 0.000 1.184 51 W HN -0.313 nan 8.180 nan 0.000 0.544 52 V N 5.042 125.204 119.914 0.415 0.000 2.588 52 V HA 0.327 4.448 4.120 0.001 0.000 0.304 52 V C -0.795 175.502 176.094 0.337 0.000 1.042 52 V CA -1.141 61.349 62.300 0.317 0.000 0.877 52 V CB 1.492 33.454 31.823 0.232 0.000 0.996 52 V HN 0.228 nan 8.190 nan 0.000 0.425 53 L N 4.024 125.419 121.223 0.287 0.000 2.264 53 L HA 0.751 5.092 4.340 0.001 0.000 0.289 53 L C 0.216 177.228 176.870 0.238 0.000 1.044 53 L CA 1.018 56.020 54.840 0.270 0.000 0.807 53 L CB 1.315 43.521 42.059 0.244 0.000 1.192 53 L HN 0.922 nan 8.230 nan 0.000 0.425 54 T N 3.117 117.805 114.554 0.224 0.000 2.838 54 T HA 0.839 5.190 4.350 0.001 0.000 0.292 54 T C -0.924 173.856 174.700 0.134 0.000 1.113 54 T CA -0.226 61.974 62.100 0.166 0.000 1.008 54 T CB 1.377 70.327 68.868 0.136 0.000 1.259 54 T HN 0.710 nan 8.240 nan 0.000 0.520 55 A N 0.924 123.786 122.820 0.069 0.000 2.354 55 A HA 0.708 5.028 4.320 0.001 0.000 0.269 55 A C 1.349 178.867 177.584 -0.110 0.000 1.109 55 A CA 0.199 52.244 52.037 0.015 0.000 0.800 55 A CB 0.249 19.276 19.000 0.045 0.000 1.045 55 A HN 1.129 nan 8.150 nan 0.000 0.489 56 A N 1.149 123.853 122.820 -0.195 0.000 1.930 56 A HA -0.053 4.268 4.320 0.001 0.000 0.215 56 A C 1.735 179.184 177.584 -0.225 0.000 1.176 56 A CA 1.351 53.178 52.037 -0.349 0.000 0.632 56 A CB -0.984 17.452 19.000 -0.940 0.000 0.819 56 A HN 1.109 nan 8.150 nan 0.000 0.445 57 H N -1.526 117.505 119.070 -0.064 0.000 2.561 57 H HA -0.112 4.445 4.556 0.001 0.000 0.289 57 H C 1.566 176.959 175.328 0.108 0.000 1.054 57 H CA 1.272 57.422 56.048 0.169 0.000 1.210 57 H CB -0.601 29.303 29.762 0.238 0.000 1.353 57 H HN 0.412 nan 8.280 nan 0.000 0.601 58 c N 0.556 118.985 118.600 -0.284 0.000 2.504 58 c HA 0.193 4.763 4.570 0.001 0.000 0.279 58 c C 1.104 175.179 174.090 -0.027 0.000 1.358 58 c CA -0.336 55.881 56.329 -0.187 0.000 1.747 58 c CB -0.467 41.910 42.510 -0.221 0.000 2.037 58 c HN 0.286 nan 8.230 nan 0.000 0.503 59 L N 0.633 121.846 121.223 -0.017 0.000 2.352 59 L HA 0.449 4.789 4.340 0.001 0.000 0.269 59 L C 0.497 177.390 176.870 0.037 0.000 1.034 59 L CA 0.337 55.185 54.840 0.013 0.000 0.806 59 L CB 0.706 42.772 42.059 0.011 0.000 1.244 59 L HN 0.071 nan 8.230 nan 0.000 0.447 60 T N -3.509 111.039 114.554 -0.010 0.000 2.885 60 T HA 0.291 4.641 4.350 0.001 0.000 0.285 60 T C 0.803 175.495 174.700 -0.014 0.000 1.019 60 T CA -0.819 61.272 62.100 -0.015 0.000 1.010 60 T CB 1.444 70.298 68.868 -0.022 0.000 1.022 60 T HN 0.698 nan 8.240 nan 0.000 0.466 61 E N 2.199 122.386 120.200 -0.022 0.000 2.315 61 E HA -0.370 3.981 4.350 0.001 0.000 0.215 61 E C 1.215 177.805 176.600 -0.016 0.000 1.069 61 E CA 1.696 58.083 56.400 -0.021 0.000 0.859 61 E CB -0.545 29.128 29.700 -0.045 0.000 0.743 61 E HN 0.616 nan 8.360 nan 0.000 0.469 62 N N 1.476 120.164 118.700 -0.020 0.000 2.080 62 N HA -0.101 4.639 4.740 0.001 0.000 0.189 62 N C 1.334 176.833 175.510 -0.018 0.000 1.036 62 N CA 1.421 54.459 53.050 -0.020 0.000 0.846 62 N CB -0.237 38.236 38.487 -0.023 0.000 1.015 62 N HN 0.293 nan 8.380 nan 0.000 0.423 63 D N 0.526 120.914 120.400 -0.021 0.000 2.355 63 D HA 0.089 4.729 4.640 0.001 0.000 0.218 63 D C 0.646 176.928 176.300 -0.030 0.000 1.004 63 D CA 0.266 54.248 54.000 -0.030 0.000 0.880 63 D CB 0.769 41.550 40.800 -0.031 0.000 0.911 63 D HN 0.207 nan 8.370 nan 0.000 0.528 64 L N 0.557 121.777 121.223 -0.005 0.000 2.322 64 L HA 0.457 4.798 4.340 0.001 0.000 0.269 64 L C -0.903 176.001 176.870 0.056 0.000 1.012 64 L CA -0.978 53.876 54.840 0.024 0.000 0.815 64 L CB 2.295 44.377 42.059 0.038 0.000 1.295 64 L HN -0.163 nan 8.230 nan 0.000 0.438 65 L N 1.691 122.986 121.223 0.121 0.000 2.431 65 L HA 0.572 4.912 4.340 0.001 0.000 0.266 65 L C -0.920 176.056 176.870 0.177 0.000 0.978 65 L CA -0.367 54.573 54.840 0.167 0.000 0.822 65 L CB 2.176 44.410 42.059 0.291 0.000 1.310 65 L HN 0.189 nan 8.230 nan 0.000 0.409 66 V N 5.324 125.311 119.914 0.121 0.000 2.483 66 V HA 0.702 4.822 4.120 0.001 0.000 0.295 66 V C -0.628 175.508 176.094 0.069 0.000 1.035 66 V CA -0.568 61.795 62.300 0.104 0.000 0.896 66 V CB 1.752 33.631 31.823 0.095 0.000 0.986 66 V HN 0.856 nan 8.190 nan 0.000 0.447 67 R N 5.030 125.549 120.500 0.031 0.000 2.500 67 R HA 0.615 4.955 4.340 0.001 0.000 0.299 67 R C -1.862 174.427 176.300 -0.018 0.000 1.038 67 R CA -0.689 55.394 56.100 -0.029 0.000 0.903 67 R CB 1.162 31.386 30.300 -0.126 0.000 1.177 67 R HN 0.458 nan 8.270 nan 0.000 0.455 68 I N 2.323 122.908 120.570 0.024 0.000 2.385 68 I HA 0.481 4.652 4.170 0.001 0.000 0.294 68 I C 1.098 177.236 176.117 0.035 0.000 0.988 68 I CA 0.152 61.493 61.300 0.069 0.000 1.265 68 I CB 1.895 39.965 38.000 0.116 0.000 1.388 68 I HN 0.972 nan 8.210 nan 0.000 0.480 69 G N 3.563 112.406 108.800 0.071 0.000 2.140 69 G HA2 -0.196 3.765 3.960 0.001 0.000 0.211 69 G HA3 -0.196 3.765 3.960 0.001 0.000 0.211 69 G C 0.206 175.112 174.900 0.010 0.000 1.013 69 G CA -0.530 44.610 45.100 0.066 0.000 0.705 69 G HN 0.533 nan 8.290 nan 0.000 0.508 70 K N -1.713 118.710 120.400 0.038 0.000 2.179 70 K HA 0.691 5.011 4.320 0.001 0.000 0.238 70 K C 0.813 177.552 176.600 0.233 0.000 1.033 70 K CA -0.240 56.032 56.287 -0.025 0.000 0.926 70 K CB 0.883 33.181 32.500 -0.336 0.000 1.151 70 K HN 0.316 nan 8.250 nan 0.000 0.492 71 H N -1.123 117.997 119.070 0.085 0.000 2.725 71 H HA 0.060 4.616 4.556 0.001 0.000 0.129 71 H C -0.448 174.999 175.328 0.199 0.000 1.173 71 H CA 0.401 56.556 56.048 0.180 0.000 1.137 71 H CB -0.179 29.605 29.762 0.036 0.000 0.808 71 H HN 0.506 nan 8.280 nan 0.000 0.250 72 S N 1.888 117.570 115.700 -0.031 0.000 2.564 72 S HA 0.119 4.590 4.470 0.001 0.000 0.278 72 S C 1.330 175.745 174.600 -0.308 0.000 1.333 72 S CA -0.267 57.855 58.200 -0.130 0.000 1.048 72 S CB 1.443 64.588 63.200 -0.092 0.000 0.900 72 S HN 0.522 nan 8.310 nan 0.000 0.505 73 R N 1.787 122.132 120.500 -0.260 0.000 2.075 73 R HA -0.095 4.245 4.340 0.001 0.000 0.230 73 R C 2.102 178.208 176.300 -0.324 0.000 1.140 73 R CA 2.333 58.177 56.100 -0.427 0.000 0.928 73 R CB -1.214 29.038 30.300 -0.080 0.000 0.834 73 R HN 0.923 nan 8.270 nan 0.000 0.429 74 T N 1.350 115.810 114.554 -0.156 0.000 2.588 74 T HA -0.120 4.231 4.350 0.001 0.000 0.261 74 T C 0.911 175.566 174.700 -0.075 0.000 1.069 74 T CA 1.063 63.113 62.100 -0.083 0.000 1.172 74 T CB -0.326 68.522 68.868 -0.035 0.000 0.863 74 T HN 0.307 nan 8.240 nan 0.000 0.408 75 R N 0.463 120.920 120.500 -0.071 0.000 2.615 75 R HA 0.397 4.738 4.340 0.001 0.000 0.270 75 R C 0.561 176.830 176.300 -0.051 0.000 1.081 75 R CA -0.495 55.586 56.100 -0.032 0.000 1.154 75 R CB 0.478 30.760 30.300 -0.029 0.000 1.063 75 R HN 0.382 nan 8.270 nan 0.000 0.519 76 Y N 1.168 121.400 120.300 -0.112 0.000 3.352 76 Y HA 0.096 4.646 4.550 0.000 0.000 0.249 76 Y C 1.830 177.663 175.900 -0.113 0.000 0.874 76 Y CA 0.545 58.568 58.100 -0.129 0.000 1.090 76 Y CB 0.192 38.596 38.460 -0.093 0.000 1.167 76 Y HN 0.420 nan 8.280 nan 0.000 0.495 77 R N -0.524 119.743 120.500 -0.389 0.000 2.562 77 R HA 0.226 4.567 4.340 0.001 0.000 0.191 77 R C 0.114 176.337 176.300 -0.127 0.000 0.835 77 R CA 0.559 56.587 56.100 -0.119 0.000 1.036 77 R CB 0.207 30.521 30.300 0.023 0.000 1.437 77 R HN 0.688 nan 8.270 nan 0.000 0.654 78 N N 0.370 118.962 118.700 -0.180 0.000 2.307 78 N HA 0.157 4.898 4.740 0.001 0.000 0.248 78 N C 0.672 176.075 175.510 -0.178 0.000 1.322 78 N CA 0.106 53.083 53.050 -0.123 0.000 0.861 78 N CB 1.179 39.629 38.487 -0.062 0.000 1.303 78 N HN 0.261 nan 8.380 nan 0.000 0.498 79 I N -1.412 118.981 120.570 -0.295 0.000 3.739 79 I HA 0.245 4.416 4.170 0.001 0.000 0.272 79 I C 0.516 176.482 176.117 -0.253 0.000 1.167 79 I CA 0.022 61.098 61.300 -0.374 0.000 1.386 79 I CB 0.358 37.897 38.000 -0.767 0.000 1.490 79 I HN -0.095 nan 8.210 nan 0.000 0.452 80 E N 3.404 123.404 120.200 -0.334 0.000 2.376 80 E HA 0.124 4.474 4.350 0.001 0.000 0.266 80 E C -1.051 175.420 176.600 -0.214 0.000 1.009 80 E CA -0.074 56.140 56.400 -0.311 0.000 0.902 80 E CB 0.545 29.937 29.700 -0.512 0.000 0.972 80 E HN 0.382 nan 8.360 nan 0.000 0.439 81 K N 4.558 124.903 120.400 -0.091 0.000 2.471 81 K HA 0.415 4.736 4.320 0.001 0.000 0.252 81 K C -0.941 175.675 176.600 0.027 0.000 0.938 81 K CA -0.619 55.666 56.287 -0.003 0.000 0.796 81 K CB 1.622 34.135 32.500 0.022 0.000 1.161 81 K HN 0.495 nan 8.250 nan 0.000 0.425 82 I N 2.323 122.933 120.570 0.066 0.000 2.321 82 I HA 0.191 4.362 4.170 0.001 0.000 0.291 82 I C -0.460 175.691 176.117 0.056 0.000 0.998 82 I CA 0.008 61.350 61.300 0.069 0.000 1.227 82 I CB 1.625 39.692 38.000 0.111 0.000 1.368 82 I HN 0.570 nan 8.210 nan 0.000 0.466 83 S N 6.865 122.596 115.700 0.051 0.000 2.566 83 S HA 0.589 5.060 4.470 0.001 0.000 0.298 83 S C -0.372 174.248 174.600 0.034 0.000 1.083 83 S CA -0.976 57.245 58.200 0.035 0.000 0.978 83 S CB 1.901 65.119 63.200 0.030 0.000 1.073 83 S HN 0.417 nan 8.310 nan 0.000 0.491 84 M N 2.788 122.395 119.600 0.012 0.000 2.261 84 M HA 0.259 4.740 4.480 0.001 0.000 0.349 84 M C -1.265 175.024 176.300 -0.017 0.000 1.305 84 M CA -0.413 54.886 55.300 -0.001 0.000 1.240 84 M CB -0.727 31.866 32.600 -0.012 0.000 1.394 84 M HN 0.421 nan 8.290 nan 0.000 0.438 85 L N 2.841 124.058 121.223 -0.009 0.000 2.513 85 L HA 0.008 4.348 4.340 0.001 0.000 0.272 85 L C 1.585 178.425 176.870 -0.050 0.000 1.187 85 L CA 0.558 55.382 54.840 -0.026 0.000 0.895 85 L CB -0.068 41.988 42.059 -0.005 0.000 1.147 85 L HN 0.684 nan 8.230 nan 0.000 0.483 86 E N 2.178 122.329 120.200 -0.080 0.000 2.140 86 E HA 0.066 4.416 4.350 0.001 0.000 0.191 86 E C 0.307 176.848 176.600 -0.098 0.000 0.973 86 E CA 0.752 57.098 56.400 -0.089 0.000 0.829 86 E CB 0.531 30.164 29.700 -0.112 0.000 0.781 86 E HN 0.429 nan 8.360 nan 0.000 0.466 87 K N -0.281 120.058 120.400 -0.101 0.000 2.685 87 K HA 0.357 4.678 4.320 0.001 0.000 0.290 87 K C -1.591 174.948 176.600 -0.102 0.000 1.018 87 K CA -0.495 55.689 56.287 -0.172 0.000 0.860 87 K CB 1.402 33.706 32.500 -0.327 0.000 1.498 87 K HN -0.077 nan 8.250 nan 0.000 0.390 88 I N 1.459 121.883 120.570 -0.242 0.000 2.646 88 I HA 0.419 4.589 4.170 0.001 0.000 0.299 88 I C -1.298 174.639 176.117 -0.301 0.000 1.036 88 I CA -0.878 60.393 61.300 -0.050 0.000 1.074 88 I CB 1.561 39.556 38.000 -0.009 0.000 1.258 88 I HN 0.414 nan 8.210 nan 0.000 0.430 89 Y N 5.508 125.967 120.300 0.265 0.000 2.349 89 Y HA 0.445 4.995 4.550 0.000 0.000 0.324 89 Y C -0.159 175.963 175.900 0.371 0.000 1.005 89 Y CA -0.866 57.424 58.100 0.317 0.000 1.240 89 Y CB 0.900 39.605 38.460 0.408 0.000 1.117 89 Y HN 0.179 nan 8.280 nan 0.000 0.463 90 I N 2.508 123.303 120.570 0.375 0.000 2.764 90 I HA 0.069 4.240 4.170 0.001 0.000 0.294 90 I C 0.766 177.160 176.117 0.462 0.000 1.045 90 I CA -0.437 61.067 61.300 0.340 0.000 1.340 90 I CB 0.601 38.743 38.000 0.237 0.000 1.436 90 I HN 0.630 nan 8.210 nan 0.000 0.567 91 H N 6.577 125.768 119.070 0.202 0.000 2.767 91 H HA 0.118 4.674 4.556 0.001 0.000 0.316 91 H C -1.740 173.642 175.328 0.089 0.000 1.059 91 H CA -1.373 54.643 56.048 -0.053 0.000 1.461 91 H CB 1.617 31.013 29.762 -0.610 0.000 1.475 91 H HN 0.256 nan 8.280 nan 0.000 0.531 92 P HA -0.214 nan 4.420 nan 0.000 0.216 92 P C 0.919 178.353 177.300 0.224 0.000 1.167 92 P CA 1.417 64.603 63.100 0.143 0.000 0.914 92 P CB 0.249 31.977 31.700 0.046 0.000 0.793 93 R N -1.408 119.316 120.500 0.373 0.000 2.391 93 R HA 0.039 4.379 4.340 0.001 0.000 0.225 93 R C 0.468 176.831 176.300 0.106 0.000 1.079 93 R CA -0.419 55.796 56.100 0.191 0.000 1.147 93 R CB -1.691 28.688 30.300 0.130 0.000 1.103 93 R HN 0.323 nan 8.270 nan 0.000 0.499 94 Y N 1.996 122.329 120.300 0.055 0.000 2.717 94 Y HA -0.069 4.481 4.550 0.001 0.000 0.330 94 Y C -0.004 175.886 175.900 -0.018 0.000 1.217 94 Y CA -0.499 57.605 58.100 0.008 0.000 1.506 94 Y CB 0.199 38.720 38.460 0.102 0.000 1.268 94 Y HN -0.082 nan 8.280 nan 0.000 0.561 95 N N 7.957 126.435 118.700 -0.371 0.000 2.851 95 N HA 0.100 4.841 4.740 0.001 0.000 0.248 95 N C -0.527 174.663 175.510 -0.533 0.000 1.221 95 N CA -0.685 52.080 53.050 -0.475 0.000 0.847 95 N CB -0.130 38.192 38.487 -0.275 0.000 1.150 95 N HN 0.764 nan 8.380 nan 0.000 0.507 96 W N 2.739 123.662 121.300 -0.629 0.000 3.314 96 W HA 0.247 4.908 4.660 0.001 0.000 0.413 96 W C 0.538 176.894 176.519 -0.272 0.000 1.007 96 W CA -0.561 56.482 57.345 -0.504 0.000 1.881 96 W CB -0.265 28.865 29.460 -0.551 0.000 0.928 96 W HN 0.397 nan 8.180 nan 0.000 0.818 97 E N 2.504 122.513 120.200 -0.319 0.000 2.571 97 E HA -0.370 3.981 4.350 0.001 0.000 0.249 97 E C 1.272 177.692 176.600 -0.299 0.000 1.061 97 E CA 2.957 59.197 56.400 -0.266 0.000 1.264 97 E CB -0.320 29.228 29.700 -0.255 0.000 1.145 97 E HN 0.538 nan 8.360 nan 0.000 0.484 98 N N -2.091 116.410 118.700 -0.331 0.000 2.036 98 N HA -0.012 4.728 4.740 0.001 0.000 0.224 98 N C -0.072 175.180 175.510 -0.431 0.000 1.381 98 N CA 0.126 52.891 53.050 -0.474 0.000 0.746 98 N CB 0.307 38.577 38.487 -0.362 0.000 1.213 98 N HN 0.135 nan 8.380 nan 0.000 0.524 99 L N 0.961 122.035 121.223 -0.250 0.000 4.140 99 L HA -0.152 4.189 4.340 0.001 0.000 0.406 99 L C -0.522 176.384 176.870 0.061 0.000 1.175 99 L CA 0.201 55.018 54.840 -0.038 0.000 0.939 99 L CB -2.251 39.800 42.059 -0.014 0.000 2.105 99 L HN 0.393 nan 8.230 nan 0.000 0.803 100 D N 1.791 122.179 120.400 -0.021 0.000 2.493 100 D HA 0.117 4.757 4.640 0.001 0.000 0.240 100 D C 0.853 177.130 176.300 -0.039 0.000 1.142 100 D CA 0.388 54.377 54.000 -0.017 0.000 0.872 100 D CB 0.380 41.140 40.800 -0.067 0.000 1.173 100 D HN 0.360 nan 8.370 nan 0.000 0.467 101 R N 1.828 122.272 120.500 -0.093 0.000 3.038 101 R HA -0.231 4.110 4.340 0.001 0.000 0.242 101 R C -0.294 175.920 176.300 -0.145 0.000 0.866 101 R CA 0.428 56.367 56.100 -0.269 0.000 0.601 101 R CB -1.625 28.185 30.300 -0.816 0.000 1.107 101 R HN 0.313 nan 8.270 nan 0.000 0.492 102 D N 1.589 122.024 120.400 0.058 0.000 2.885 102 D HA 0.172 4.812 4.640 0.001 0.000 0.234 102 D C 0.152 176.450 176.300 -0.004 0.000 1.129 102 D CA -0.043 54.047 54.000 0.150 0.000 0.991 102 D CB -0.034 40.941 40.800 0.292 0.000 1.137 102 D HN 0.585 nan 8.370 nan 0.000 0.459 103 I N -0.648 119.848 120.570 -0.124 0.000 2.892 103 I HA 0.729 4.900 4.170 0.001 0.000 0.306 103 I C -1.689 174.441 176.117 0.022 0.000 1.078 103 I CA -0.902 60.383 61.300 -0.026 0.000 1.032 103 I CB 2.067 40.114 38.000 0.077 0.000 1.229 103 I HN 0.063 nan 8.210 nan 0.000 0.435 104 A N 6.517 129.452 122.820 0.192 0.000 2.488 104 A HA 0.663 4.983 4.320 0.001 0.000 0.298 104 A C -1.609 176.225 177.584 0.416 0.000 1.044 104 A CA -0.542 51.683 52.037 0.314 0.000 0.693 104 A CB 1.311 20.390 19.000 0.131 0.000 1.272 104 A HN 0.719 nan 8.150 nan 0.000 0.402 105 L N 1.114 122.650 121.223 0.521 0.000 2.416 105 L HA 0.822 5.162 4.340 0.001 0.000 0.263 105 L C -0.296 176.911 176.870 0.562 0.000 1.065 105 L CA -0.744 54.393 54.840 0.495 0.000 0.798 105 L CB 1.595 43.882 42.059 0.380 0.000 1.267 105 L HN 0.842 nan 8.230 nan 0.000 0.467 106 M N 1.242 121.211 119.600 0.614 0.000 2.365 106 M HA 0.290 4.771 4.480 0.001 0.000 0.288 106 M C -1.414 175.043 176.300 0.260 0.000 1.152 106 M CA -0.541 55.018 55.300 0.431 0.000 0.948 106 M CB 2.169 34.910 32.600 0.235 0.000 1.729 106 M HN 0.285 nan 8.290 nan 0.000 0.487 107 K N 3.425 123.774 120.400 -0.085 0.000 2.235 107 K HA 0.729 5.049 4.320 0.001 0.000 0.266 107 K C -1.119 175.273 176.600 -0.345 0.000 0.980 107 K CA -0.679 55.145 56.287 -0.772 0.000 0.849 107 K CB 1.325 32.884 32.500 -1.569 0.000 1.098 107 K HN 0.741 nan 8.250 nan 0.000 0.445 108 L N 3.398 124.452 121.223 -0.282 0.000 2.492 108 L HA -0.009 4.331 4.340 0.001 0.000 0.280 108 L C 1.892 178.670 176.870 -0.153 0.000 1.240 108 L CA 0.024 54.778 54.840 -0.144 0.000 0.831 108 L CB 0.274 42.276 42.059 -0.094 0.000 1.100 108 L HN 0.873 nan 8.230 nan 0.000 0.505 109 K N 1.246 121.592 120.400 -0.091 0.000 1.963 109 K HA -0.105 4.216 4.320 0.001 0.000 0.216 109 K C 0.255 176.804 176.600 -0.084 0.000 1.045 109 K CA 1.511 57.751 56.287 -0.079 0.000 0.954 109 K CB 0.145 32.616 32.500 -0.048 0.000 0.732 109 K HN 0.586 nan 8.250 nan 0.000 0.442 110 K N 1.059 121.418 120.400 -0.068 0.000 2.267 110 K HA 0.394 4.714 4.320 0.001 0.000 0.246 110 K C -2.717 173.837 176.600 -0.076 0.000 0.954 110 K CA -2.306 53.940 56.287 -0.068 0.000 0.824 110 K CB 1.244 33.714 32.500 -0.049 0.000 1.167 110 K HN -0.121 nan 8.250 nan 0.000 0.431 111 P HA -0.095 nan 4.420 nan 0.000 0.262 111 P C -0.209 177.015 177.300 -0.127 0.000 1.182 111 P CA -0.458 62.572 63.100 -0.115 0.000 0.761 111 P CB 0.345 31.966 31.700 -0.132 0.000 0.795 112 V N 0.642 120.477 119.914 -0.133 0.000 2.508 112 V HA 0.546 4.666 4.120 0.001 0.000 0.281 112 V C 0.395 176.324 176.094 -0.275 0.000 1.041 112 V CA -1.101 61.138 62.300 -0.102 0.000 1.016 112 V CB 0.012 31.860 31.823 0.042 0.000 0.984 112 V HN 0.660 nan 8.190 nan 0.000 0.478 113 A N 5.476 128.207 122.820 -0.148 0.000 2.477 113 A HA 0.608 4.929 4.320 0.001 0.000 0.246 113 A C -0.199 177.378 177.584 -0.012 0.000 1.078 113 A CA -0.172 51.773 52.037 -0.153 0.000 0.770 113 A CB -0.235 18.738 19.000 -0.045 0.000 1.011 113 A HN 0.758 nan 8.150 nan 0.000 0.494 114 F N 1.100 121.049 119.950 -0.002 0.000 2.370 114 F HA 0.617 5.144 4.527 0.000 0.000 0.319 114 F C 1.157 176.972 175.800 0.025 0.000 1.129 114 F CA -0.143 57.848 58.000 -0.015 0.000 1.109 114 F CB 1.406 40.342 39.000 -0.106 0.000 1.262 114 F HN 0.794 nan 8.300 nan 0.000 0.534 115 S N -0.814 115.041 115.700 0.258 0.000 2.636 115 S HA 0.227 4.697 4.470 0.001 0.000 0.266 115 S C 0.029 174.654 174.600 0.042 0.000 1.147 115 S CA -0.889 57.407 58.200 0.159 0.000 0.815 115 S CB 1.195 64.520 63.200 0.207 0.000 1.119 115 S HN 0.375 nan 8.310 nan 0.000 0.470 116 D N 0.335 120.669 120.400 -0.110 0.000 2.242 116 D HA -0.169 4.471 4.640 0.001 0.000 0.190 116 D C 1.336 177.294 176.300 -0.570 0.000 1.012 116 D CA 2.474 56.194 54.000 -0.467 0.000 0.875 116 D CB -0.442 39.917 40.800 -0.735 0.000 0.922 116 D HN 0.668 nan 8.370 nan 0.000 0.448 117 Y N -0.581 119.724 120.300 0.009 0.000 2.448 117 Y HA 0.244 4.794 4.550 -0.000 0.000 0.289 117 Y C 0.964 176.874 175.900 0.017 0.000 1.114 117 Y CA 0.128 58.219 58.100 -0.014 0.000 1.235 117 Y CB 0.250 38.696 38.460 -0.023 0.000 1.045 117 Y HN -0.088 nan 8.280 nan 0.000 0.554 118 I N 0.538 121.225 120.570 0.195 0.000 2.355 118 I HA 0.361 4.532 4.170 0.001 0.000 0.288 118 I C -1.061 175.132 176.117 0.128 0.000 0.999 118 I CA -0.404 61.019 61.300 0.205 0.000 1.163 118 I CB 1.199 39.367 38.000 0.281 0.000 1.316 118 I HN 0.111 nan 8.210 nan 0.000 0.454 119 H N 6.685 125.723 119.070 -0.055 0.000 3.085 119 H HA 0.421 4.977 4.556 0.000 0.000 0.356 119 H C -2.901 172.346 175.328 -0.135 0.000 1.178 119 H CA -1.042 54.818 56.048 -0.314 0.000 1.214 119 H CB 3.257 32.947 29.762 -0.121 0.000 1.881 119 H HN 0.272 nan 8.280 nan 0.000 0.538 120 P HA 0.184 nan 4.420 nan 0.000 0.285 120 P C -0.880 176.437 177.300 0.028 0.000 1.269 120 P CA -0.566 62.531 63.100 -0.005 0.000 0.844 120 P CB 1.738 33.373 31.700 -0.107 0.000 1.094 121 V N 1.715 121.537 119.914 -0.153 0.000 3.036 121 V HA 0.214 4.334 4.120 0.001 0.000 0.308 121 V C -0.134 175.762 176.094 -0.329 0.000 1.070 121 V CA -0.459 61.503 62.300 -0.564 0.000 1.056 121 V CB 1.207 32.425 31.823 -1.010 0.000 1.084 121 V HN 0.644 nan 8.190 nan 0.000 0.471 122 C N 4.909 123.921 119.300 -0.479 0.000 2.593 122 C HA 0.388 4.848 4.460 0.001 0.000 0.409 122 C C 0.231 175.166 174.990 -0.093 0.000 1.304 122 C CA -0.667 58.103 59.018 -0.413 0.000 2.007 122 C CB -0.429 26.602 27.740 -1.181 0.000 2.614 122 C HN 0.711 nan 8.230 nan 0.000 0.585 123 L N 5.979 127.262 121.223 0.101 0.000 2.289 123 L HA 0.352 4.692 4.340 0.001 0.000 0.285 123 L C -1.882 175.180 176.870 0.320 0.000 1.049 123 L CA -1.476 53.483 54.840 0.198 0.000 0.804 123 L CB 1.578 43.719 42.059 0.137 0.000 1.195 123 L HN 0.446 nan 8.230 nan 0.000 0.428 124 P HA 0.025 nan 4.420 nan 0.000 0.263 124 P C -1.391 175.934 177.300 0.042 0.000 1.195 124 P CA -0.177 62.978 63.100 0.092 0.000 0.762 124 P CB 0.172 31.886 31.700 0.024 0.000 0.799 125 D N 1.512 121.817 120.400 -0.157 0.000 2.229 125 D HA 0.229 4.870 4.640 0.001 0.000 0.249 125 D C 1.262 177.349 176.300 -0.355 0.000 1.027 125 D CA -0.934 53.017 54.000 -0.082 0.000 0.923 125 D CB 0.835 41.616 40.800 -0.031 0.000 1.174 125 D HN 0.042 nan 8.370 nan 0.000 0.443 126 R N 1.267 121.653 120.500 -0.191 0.000 2.153 126 R HA -0.323 4.017 4.340 0.001 0.000 0.252 126 R C 1.511 177.619 176.300 -0.320 0.000 1.158 126 R CA 2.451 58.410 56.100 -0.233 0.000 0.975 126 R CB -0.695 29.734 30.300 0.215 0.000 0.871 126 R HN 0.776 nan 8.270 nan 0.000 0.450 127 E N 0.035 120.102 120.200 -0.223 0.000 2.001 127 E HA -0.074 4.277 4.350 0.001 0.000 0.193 127 E C -0.259 176.186 176.600 -0.258 0.000 0.994 127 E CA 1.391 57.678 56.400 -0.188 0.000 0.815 127 E CB -0.222 29.395 29.700 -0.138 0.000 0.770 127 E HN 0.378 nan 8.360 nan 0.000 0.453 128 T N 2.408 116.760 114.554 -0.336 0.000 2.822 128 T HA 0.065 4.415 4.350 0.001 0.000 0.288 128 T C 0.880 175.344 174.700 -0.392 0.000 0.991 128 T CA 0.856 62.707 62.100 -0.415 0.000 1.176 128 T CB 0.739 69.184 68.868 -0.706 0.000 0.951 128 T HN 0.397 nan 8.240 nan 0.000 0.526 129 L N 0.477 121.672 121.223 -0.046 0.000 1.988 129 L HA -0.161 4.179 4.340 0.001 0.000 0.496 129 L C 0.427 177.267 176.870 -0.050 0.000 0.715 129 L CA 0.523 55.387 54.840 0.039 0.000 3.243 129 L CB -0.964 41.044 42.059 -0.084 0.000 0.660 129 L HN 0.528 nan 8.230 nan 0.000 0.775 130 L N 3.019 124.131 121.223 -0.185 0.000 2.617 130 L HA 0.109 4.450 4.340 0.001 0.000 0.282 130 L C 0.133 176.818 176.870 -0.309 0.000 1.174 130 L CA 0.987 55.660 54.840 -0.277 0.000 1.016 130 L CB -0.116 41.731 42.059 -0.354 0.000 1.337 130 L HN 0.267 nan 8.230 nan 0.000 0.460 131 Q N 1.957 121.506 119.800 -0.418 0.000 2.352 131 Q HA 0.470 4.811 4.340 0.001 0.000 0.270 131 Q C -0.791 174.899 176.000 -0.517 0.000 1.006 131 Q CA -0.818 54.632 55.803 -0.588 0.000 0.880 131 Q CB 2.657 30.829 28.738 -0.944 0.000 1.392 131 Q HN 0.636 nan 8.270 nan 0.000 0.401 132 A N 0.843 123.464 122.820 -0.330 0.000 2.505 132 A HA 0.451 4.771 4.320 0.001 0.000 0.271 132 A C 1.185 178.702 177.584 -0.112 0.000 1.112 132 A CA 1.424 53.349 52.037 -0.187 0.000 0.781 132 A CB -0.880 18.030 19.000 -0.150 0.000 1.059 132 A HN 1.096 nan 8.150 nan 0.000 0.508 133 G N 1.410 110.189 108.800 -0.035 0.000 2.259 133 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 133 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 133 G C 0.077 175.076 174.900 0.166 0.000 1.001 133 G CA 0.024 45.155 45.100 0.051 0.000 0.627 133 G HN 0.671 nan 8.290 nan 0.000 0.501 134 Y N 2.217 122.481 120.300 -0.060 0.000 2.511 134 Y HA 0.495 5.045 4.550 0.001 0.000 0.332 134 Y C 1.274 177.133 175.900 -0.068 0.000 1.177 134 Y CA -0.456 57.605 58.100 -0.066 0.000 1.422 134 Y CB 0.495 38.905 38.460 -0.083 0.000 1.271 134 Y HN 0.142 nan 8.280 nan 0.000 0.550 135 K N 1.315 121.749 120.400 0.057 0.000 2.098 135 K HA 0.694 5.014 4.320 0.001 0.000 0.257 135 K C 0.205 176.740 176.600 -0.109 0.000 0.999 135 K CA -0.517 55.756 56.287 -0.023 0.000 0.924 135 K CB 1.176 33.671 32.500 -0.008 0.000 1.028 135 K HN 0.875 nan 8.250 nan 0.000 0.466 136 G N 0.588 109.225 108.800 -0.272 0.000 2.672 136 G HA2 0.515 4.475 3.960 0.001 0.000 0.292 136 G HA3 0.515 4.475 3.960 0.001 0.000 0.292 136 G C -1.722 172.801 174.900 -0.628 0.000 1.375 136 G CA -0.695 43.953 45.100 -0.754 0.000 0.890 136 G HN 0.473 nan 8.290 nan 0.000 0.476 137 R N 0.730 120.897 120.500 -0.555 0.000 2.409 137 R HA 0.633 4.973 4.340 0.001 0.000 0.313 137 R C -1.175 175.026 176.300 -0.165 0.000 0.953 137 R CA -0.345 55.624 56.100 -0.218 0.000 0.849 137 R CB 1.686 31.986 30.300 -0.000 0.000 1.171 137 R HN 0.369 nan 8.270 nan 0.000 0.458 138 V N 3.668 123.541 119.914 -0.068 0.000 2.630 138 V HA 0.649 4.769 4.120 0.001 0.000 0.305 138 V C -0.206 175.880 176.094 -0.013 0.000 1.046 138 V CA -0.396 61.922 62.300 0.030 0.000 0.934 138 V CB 2.014 33.913 31.823 0.126 0.000 1.003 138 V HN 1.031 nan 8.190 nan 0.000 0.451 139 T N -0.114 114.420 114.554 -0.033 0.000 2.868 139 T HA 0.908 5.259 4.350 0.001 0.000 0.306 139 T C -0.321 174.223 174.700 -0.260 0.000 1.224 139 T CA -0.277 61.720 62.100 -0.171 0.000 1.012 139 T CB 1.933 70.655 68.868 -0.243 0.000 1.221 139 T HN 1.666 nan 8.240 nan 0.000 0.499 140 G N -0.214 108.305 108.800 -0.470 0.000 2.353 140 G HA2 0.281 4.242 3.960 0.001 0.000 0.308 140 G HA3 0.281 4.242 3.960 0.001 0.000 0.308 140 G C -1.354 173.243 174.900 -0.504 0.000 1.418 140 G CA -1.007 43.699 45.100 -0.656 0.000 0.966 140 G HN 0.740 nan 8.290 nan 0.000 0.638 141 W N 1.610 122.914 121.300 0.007 0.000 2.564 141 W HA 0.450 5.110 4.660 0.000 0.000 0.447 141 W C 0.918 177.455 176.519 0.030 0.000 0.701 141 W CA -0.018 57.325 57.345 -0.004 0.000 2.223 141 W CB -0.087 29.369 29.460 -0.007 0.000 0.990 141 W HN 0.796 nan 8.180 nan 0.000 0.698 142 G N 1.255 110.129 108.800 0.124 0.000 2.488 142 G HA2 0.171 4.131 3.960 0.001 0.000 0.318 142 G HA3 0.171 4.131 3.960 0.001 0.000 0.318 142 G C 0.185 175.127 174.900 0.071 0.000 1.188 142 G CA -0.791 44.388 45.100 0.130 0.000 0.944 142 G HN -0.049 nan 8.290 nan 0.000 0.495 143 N N -0.376 118.388 118.700 0.107 0.000 2.292 143 N HA -0.053 4.688 4.740 0.001 0.000 0.242 143 N C 1.436 176.869 175.510 -0.127 0.000 1.243 143 N CA -0.012 53.002 53.050 -0.059 0.000 0.851 143 N CB 0.832 39.489 38.487 0.284 0.000 1.093 143 N HN 0.337 nan 8.380 nan 0.000 0.450 144 L N -0.073 120.976 121.223 -0.290 0.000 2.416 144 L HA 0.125 4.466 4.340 0.001 0.000 0.216 144 L C 0.092 176.914 176.870 -0.080 0.000 1.098 144 L CA 0.845 55.589 54.840 -0.161 0.000 0.840 144 L CB -0.130 41.805 42.059 -0.207 0.000 0.981 144 L HN 0.345 nan 8.230 nan 0.000 0.462 145 K N -0.375 119.987 120.400 -0.064 0.000 2.464 145 K HA 0.130 4.450 4.320 0.001 0.000 0.253 145 K C 0.665 177.408 176.600 0.238 0.000 0.933 145 K CA -0.398 55.937 56.287 0.080 0.000 0.801 145 K CB 2.072 34.638 32.500 0.109 0.000 1.271 145 K HN -0.022 nan 8.250 nan 0.000 0.430 146 E N 0.482 120.804 120.200 0.202 0.000 2.136 146 E HA -0.234 4.117 4.350 0.001 0.000 0.202 146 E C 0.159 176.964 176.600 0.343 0.000 1.019 146 E CA 1.412 57.955 56.400 0.238 0.000 0.819 146 E CB 0.081 29.870 29.700 0.148 0.000 0.739 146 E HN 0.338 nan 8.360 nan 0.000 0.458 147 T N -0.758 114.000 114.554 0.340 0.000 2.896 147 T HA 0.526 4.877 4.350 0.001 0.000 0.297 147 T C -1.960 173.048 174.700 0.514 0.000 1.108 147 T CA -0.606 61.676 62.100 0.304 0.000 1.004 147 T CB 1.164 70.073 68.868 0.069 0.000 1.159 147 T HN 0.446 nan 8.240 nan 0.000 0.499 151 Q N 0.227 119.759 119.800 -0.446 0.000 2.472 151 Q HA 0.542 4.882 4.340 0.001 0.000 0.281 151 Q C -3.009 172.928 176.000 -0.105 0.000 0.997 151 Q CA -1.478 54.183 55.803 -0.236 0.000 0.828 151 Q CB 2.784 31.467 28.738 -0.092 0.000 1.443 151 Q HN 0.088 nan 8.270 nan 0.000 0.390 152 P HA 0.133 nan 4.420 nan 0.000 0.277 152 P C -0.110 177.214 177.300 0.040 0.000 1.240 152 P CA -0.498 62.603 63.100 0.000 0.000 0.798 152 P CB 1.150 32.863 31.700 0.023 0.000 0.979 153 S N -0.217 115.491 115.700 0.012 0.000 2.548 153 S HA 0.211 4.681 4.470 0.001 0.000 0.215 153 S C 0.564 175.166 174.600 0.003 0.000 0.976 153 S CA 0.025 58.225 58.200 0.001 0.000 0.908 153 S CB -0.142 63.050 63.200 -0.013 0.000 0.781 153 S HN 0.256 nan 8.310 nan 0.000 0.519 154 V N 1.445 121.378 119.914 0.032 0.000 3.078 154 V HA 0.457 4.577 4.120 0.001 0.000 0.311 154 V C -0.828 175.290 176.094 0.040 0.000 1.138 154 V CA -1.228 61.067 62.300 -0.008 0.000 1.007 154 V CB 2.068 33.781 31.823 -0.184 0.000 1.045 154 V HN 0.406 nan 8.190 nan 0.000 0.432 155 L N 4.624 125.819 121.223 -0.048 0.000 2.615 155 L HA 0.165 4.505 4.340 0.001 0.000 0.271 155 L C 0.120 176.781 176.870 -0.349 0.000 1.183 155 L CA 0.803 55.324 54.840 -0.532 0.000 0.933 155 L CB -0.006 41.793 42.059 -0.433 0.000 1.199 155 L HN 0.612 nan 8.230 nan 0.000 0.487 156 Q N 4.566 124.155 119.800 -0.352 0.000 2.235 156 Q HA 0.608 4.948 4.340 0.001 0.000 0.256 156 Q C -0.685 175.191 176.000 -0.206 0.000 0.951 156 Q CA -0.564 55.119 55.803 -0.200 0.000 0.890 156 Q CB 2.323 30.980 28.738 -0.135 0.000 1.279 156 Q HN 0.578 nan 8.270 nan 0.000 0.444 157 V N -0.737 119.099 119.914 -0.131 0.000 2.656 157 V HA 0.855 4.975 4.120 0.001 0.000 0.307 157 V C -0.951 175.121 176.094 -0.036 0.000 1.051 157 V CA -0.725 61.514 62.300 -0.101 0.000 0.893 157 V CB 1.905 33.666 31.823 -0.103 0.000 0.999 157 V HN 0.521 nan 8.190 nan 0.000 0.426 158 V N 4.381 124.295 119.914 -0.000 0.000 2.925 158 V HA 0.697 4.817 4.120 0.001 0.000 0.311 158 V C -1.312 174.825 176.094 0.071 0.000 1.104 158 V CA -0.584 61.751 62.300 0.057 0.000 0.954 158 V CB 2.518 34.398 31.823 0.095 0.000 1.022 158 V HN 1.036 nan 8.190 nan 0.000 0.427 159 N N 5.830 124.605 118.700 0.126 0.000 2.511 159 N HA 0.593 5.333 4.740 0.001 0.000 0.249 159 N C -1.119 174.507 175.510 0.194 0.000 0.971 159 N CA -0.082 53.039 53.050 0.118 0.000 0.938 159 N CB 1.391 39.954 38.487 0.126 0.000 1.131 159 N HN 0.616 nan 8.380 nan 0.000 0.505 160 L N 2.597 123.832 121.223 0.021 0.000 2.333 160 L HA 0.649 4.989 4.340 0.001 0.000 0.269 160 L C -2.307 174.434 176.870 -0.215 0.000 1.010 160 L CA -2.118 52.601 54.840 -0.202 0.000 0.818 160 L CB 2.536 44.605 42.059 0.017 0.000 1.306 160 L HN 0.180 nan 8.230 nan 0.000 0.430 161 P HA 0.237 nan 4.420 nan 0.000 0.292 161 P C -0.717 176.539 177.300 -0.073 0.000 1.287 161 P CA -0.550 62.425 63.100 -0.208 0.000 0.800 161 P CB 0.742 32.270 31.700 -0.287 0.000 0.945 162 I N 3.650 124.234 120.570 0.022 0.000 2.683 162 I HA -0.006 4.164 4.170 0.001 0.000 0.286 162 I C 0.759 176.813 176.117 -0.104 0.000 1.175 162 I CA -0.363 60.940 61.300 0.005 0.000 1.429 162 I CB -0.458 37.533 38.000 -0.015 0.000 1.371 162 I HN 0.098 nan 8.210 nan 0.000 0.569 163 V N 6.548 126.357 119.914 -0.174 0.000 2.644 163 V HA 0.181 4.301 4.120 0.001 0.000 0.295 163 V C 0.442 176.408 176.094 -0.213 0.000 1.053 163 V CA -1.034 61.096 62.300 -0.283 0.000 0.987 163 V CB 1.184 32.651 31.823 -0.593 0.000 1.006 163 V HN 0.689 nan 8.190 nan 0.000 0.472 164 E N 3.491 123.581 120.200 -0.184 0.000 2.480 164 E HA 0.014 4.365 4.350 0.001 0.000 0.258 164 E C 0.902 177.445 176.600 -0.095 0.000 0.984 164 E CA -0.326 56.003 56.400 -0.117 0.000 0.930 164 E CB 0.384 30.034 29.700 -0.085 0.000 0.936 164 E HN 0.387 nan 8.360 nan 0.000 0.466 165 R N 4.521 124.990 120.500 -0.051 0.000 2.224 165 R HA -0.221 4.120 4.340 0.001 0.000 0.255 165 R C -0.896 175.417 176.300 0.023 0.000 1.130 165 R CA 2.304 58.405 56.100 0.001 0.000 0.957 165 R CB -1.655 28.654 30.300 0.016 0.000 0.907 165 R HN 0.539 nan 8.270 nan 0.000 0.446 166 P HA -0.041 nan 4.420 nan 0.000 0.213 166 P C 1.762 179.088 177.300 0.043 0.000 1.170 166 P CA 0.727 63.847 63.100 0.033 0.000 0.889 166 P CB -0.333 31.380 31.700 0.022 0.000 0.782 167 V N 0.493 120.412 119.914 0.009 0.000 2.252 167 V HA -0.384 3.737 4.120 0.001 0.000 0.255 167 V C 2.696 178.834 176.094 0.072 0.000 1.071 167 V CA 2.539 64.851 62.300 0.020 0.000 1.050 167 V CB -1.543 30.232 31.823 -0.080 0.000 0.654 167 V HN 0.202 nan 8.190 nan 0.000 0.448 168 c N -0.841 117.754 118.600 -0.007 0.000 2.336 168 c HA -0.315 4.256 4.570 0.001 0.000 0.272 168 c C 2.662 176.954 174.090 0.337 0.000 1.160 168 c CA 1.855 58.251 56.329 0.112 0.000 1.783 168 c CB -1.229 41.323 42.510 0.069 0.000 2.050 168 c HN 0.571 nan 8.230 nan 0.000 0.443 169 K N 0.195 120.735 120.400 0.233 0.000 2.074 169 K HA -0.136 4.185 4.320 0.001 0.000 0.209 169 K C 1.115 177.815 176.600 0.167 0.000 1.048 169 K CA 1.547 57.952 56.287 0.196 0.000 0.926 169 K CB -0.193 32.383 32.500 0.126 0.000 0.713 169 K HN 0.524 nan 8.250 nan 0.000 0.444 170 D N -0.502 119.988 120.400 0.151 0.000 2.434 170 D HA 0.008 4.648 4.640 0.001 0.000 0.232 170 D C 1.020 177.405 176.300 0.140 0.000 1.166 170 D CA 0.305 54.378 54.000 0.122 0.000 0.830 170 D CB 0.608 41.463 40.800 0.092 0.000 0.960 170 D HN 0.202 nan 8.370 nan 0.000 0.497 171 S N -1.229 114.587 115.700 0.194 0.000 2.566 171 S HA 0.010 4.481 4.470 0.001 0.000 0.234 171 S C 0.954 175.664 174.600 0.184 0.000 1.075 171 S CA 0.104 58.431 58.200 0.211 0.000 0.926 171 S CB 0.920 64.332 63.200 0.354 0.000 0.811 171 S HN 0.067 nan 8.310 nan 0.000 0.518 172 T N 0.311 114.986 114.554 0.202 0.000 2.879 172 T HA 0.512 4.862 4.350 0.001 0.000 0.290 172 T C 0.242 174.993 174.700 0.084 0.000 0.993 172 T CA -0.658 61.533 62.100 0.152 0.000 0.975 172 T CB 1.622 70.612 68.868 0.204 0.000 0.981 172 T HN 0.220 nan 8.240 nan 0.000 0.439 173 R N 3.119 123.645 120.500 0.043 0.000 2.249 173 R HA 0.115 4.455 4.340 0.001 0.000 0.230 173 R C 1.134 177.413 176.300 -0.036 0.000 1.121 173 R CA 0.610 56.713 56.100 0.005 0.000 0.997 173 R CB -0.158 30.137 30.300 -0.009 0.000 0.867 173 R HN 0.594 nan 8.270 nan 0.000 0.465 174 I N 1.462 121.999 120.570 -0.055 0.000 2.813 174 I HA -0.092 4.078 4.170 0.001 0.000 0.287 174 I C 0.789 176.841 176.117 -0.108 0.000 1.196 174 I CA 0.309 61.508 61.300 -0.168 0.000 1.421 174 I CB 0.500 38.260 38.000 -0.399 0.000 1.365 174 I HN 0.151 nan 8.210 nan 0.000 0.591 175 R N 6.709 127.127 120.500 -0.137 0.000 2.357 175 R HA 0.203 4.544 4.340 0.001 0.000 0.330 175 R C -0.423 175.841 176.300 -0.060 0.000 1.102 175 R CA -0.420 55.631 56.100 -0.082 0.000 0.974 175 R CB 0.028 30.269 30.300 -0.098 0.000 1.002 175 R HN 0.380 nan 8.270 nan 0.000 0.463 176 I N 2.969 123.545 120.570 0.009 0.000 2.612 176 I HA 0.185 4.356 4.170 0.001 0.000 0.295 176 I C 1.092 177.258 176.117 0.081 0.000 1.011 176 I CA -0.082 61.265 61.300 0.078 0.000 1.326 176 I CB 1.236 39.321 38.000 0.142 0.000 1.427 176 I HN 0.602 nan 8.210 nan 0.000 0.537 177 T N 0.033 114.656 114.554 0.114 0.000 2.693 177 T HA 0.330 4.681 4.350 0.001 0.000 0.278 177 T C 0.170 174.940 174.700 0.117 0.000 0.994 177 T CA -0.429 61.722 62.100 0.085 0.000 1.033 177 T CB 1.692 70.590 68.868 0.051 0.000 1.342 177 T HN 0.441 nan 8.240 nan 0.000 0.538 178 D N 0.126 120.573 120.400 0.079 0.000 2.340 178 D HA 0.221 4.862 4.640 0.001 0.000 0.220 178 D C 0.725 177.077 176.300 0.086 0.000 1.039 178 D CA 0.319 54.367 54.000 0.079 0.000 0.866 178 D CB 0.010 40.823 40.800 0.022 0.000 0.913 178 D HN 0.459 nan 8.370 nan 0.000 0.523 179 N N 0.000 118.759 118.700 0.098 0.000 2.328 179 N HA 0.160 4.900 4.740 0.001 0.000 0.247 179 N C -0.391 175.234 175.510 0.191 0.000 1.165 179 N CA 0.025 53.142 53.050 0.113 0.000 0.873 179 N CB 1.011 39.506 38.487 0.013 0.000 1.125 179 N HN 0.144 nan 8.380 nan 0.000 0.513 180 M N 1.156 120.901 119.600 0.242 0.000 2.326 180 M HA 0.376 4.857 4.480 0.001 0.000 0.292 180 M C -1.662 174.774 176.300 0.226 0.000 1.081 180 M CA -0.928 54.499 55.300 0.211 0.000 0.919 180 M CB 2.190 34.966 32.600 0.293 0.000 1.634 180 M HN 0.024 nan 8.290 nan 0.000 0.451 181 F N 2.665 122.658 119.950 0.072 0.000 2.540 181 F HA 0.852 5.380 4.527 0.000 0.000 0.317 181 F C -0.724 174.907 175.800 -0.281 0.000 1.104 181 F CA -1.814 56.130 58.000 -0.093 0.000 0.913 181 F CB 0.319 39.197 39.000 -0.204 0.000 1.170 181 F HN 0.734 nan 8.300 nan 0.000 0.450 182 c N 2.771 121.158 118.600 -0.355 0.000 2.358 182 c HA 1.016 5.586 4.570 0.001 0.000 0.354 182 c C -0.160 173.736 174.090 -0.323 0.000 1.183 182 c CA 0.111 55.951 56.329 -0.815 0.000 2.150 182 c CB 0.419 42.076 42.510 -1.422 0.000 2.361 182 c HN 1.521 nan 8.230 nan 0.000 0.535 183 A N 1.506 124.189 122.820 -0.229 0.000 2.488 183 A HA 0.686 5.006 4.320 0.001 0.000 0.298 183 A C -1.554 176.089 177.584 0.099 0.000 1.044 183 A CA -0.415 51.658 52.037 0.059 0.000 0.693 183 A CB 0.594 19.812 19.000 0.362 0.000 1.272 183 A HN 0.868 nan 8.150 nan 0.000 0.402 184 Y N 1.402 121.834 120.300 0.219 0.000 2.309 184 Y HA 0.299 4.849 4.550 0.000 0.000 0.327 184 Y C 1.460 177.492 175.900 0.220 0.000 1.172 184 Y CA 0.076 58.272 58.100 0.161 0.000 1.280 184 Y CB 1.394 39.917 38.460 0.106 0.000 1.234 184 Y HN 0.734 nan 8.280 nan 0.000 0.512 185 K N 1.565 122.168 120.400 0.338 0.000 2.426 185 K HA 0.036 4.357 4.320 0.001 0.000 0.193 185 K C 0.044 176.753 176.600 0.182 0.000 1.028 185 K CA -0.102 56.359 56.287 0.291 0.000 1.047 185 K CB 0.218 32.870 32.500 0.253 0.000 0.821 185 K HN 0.510 nan 8.250 nan 0.000 0.513 186 K N 1.543 121.848 120.400 -0.157 0.000 7.194 186 K HA -0.234 4.086 4.320 0.001 0.000 0.590 186 K C -0.562 175.845 176.600 -0.322 0.000 2.578 186 K CA 1.135 57.172 56.287 -0.418 0.000 2.000 186 K CB 0.117 32.095 32.500 -0.870 0.000 1.952 186 K HN 0.282 nan 8.250 nan 0.000 0.278 187 R N -0.161 120.193 120.500 -0.243 0.000 2.885 187 R HA 0.769 5.109 4.340 0.001 0.000 0.260 187 R C -0.070 176.324 176.300 0.157 0.000 1.107 187 R CA -0.578 55.551 56.100 0.048 0.000 0.978 187 R CB 2.025 32.344 30.300 0.032 0.000 1.227 187 R HN 0.904 nan 8.270 nan 0.000 0.473 188 G N 0.653 109.570 108.800 0.194 0.000 2.362 188 G HA2 0.253 4.213 3.960 0.001 0.000 0.656 188 G HA3 0.253 4.213 3.960 0.001 0.000 0.656 188 G C -1.966 173.055 174.900 0.201 0.000 1.376 188 G CA -0.488 44.721 45.100 0.182 0.000 0.971 188 G HN 0.641 nan 8.290 nan 0.000 0.636 189 D N -1.264 119.233 120.400 0.162 0.000 2.926 189 D HA 0.703 5.343 4.640 0.001 0.000 0.272 189 D C 0.457 176.847 176.300 0.151 0.000 1.172 189 D CA 0.786 54.886 54.000 0.167 0.000 0.731 189 D CB 1.050 41.925 40.800 0.125 0.000 1.282 189 D HN 1.357 nan 8.370 nan 0.000 0.430 190 A N 0.041 122.969 122.820 0.180 0.000 2.262 190 A HA 0.730 5.050 4.320 0.001 0.000 0.273 190 A C 0.111 177.772 177.584 0.129 0.000 1.202 190 A CA 0.149 52.287 52.037 0.168 0.000 0.811 190 A CB 0.395 19.536 19.000 0.235 0.000 1.159 190 A HN 0.815 nan 8.150 nan 0.000 0.505 191 c N -2.241 116.442 118.600 0.138 0.000 3.259 191 c HA 0.397 4.967 4.570 0.001 0.000 0.344 191 c C -0.386 173.809 174.090 0.175 0.000 1.401 191 c CA -0.626 55.790 56.329 0.145 0.000 1.219 191 c CB 0.823 43.414 42.510 0.135 0.000 1.521 191 c HN 0.984 nan 8.230 nan 0.000 0.455 192 E N 0.595 120.910 120.200 0.192 0.000 2.562 192 E HA 0.340 4.690 4.350 0.001 0.000 0.241 192 E C 0.985 177.725 176.600 0.233 0.000 1.136 192 E CA 1.418 57.943 56.400 0.210 0.000 0.952 192 E CB -0.383 29.441 29.700 0.206 0.000 0.975 192 E HN 1.197 nan 8.360 nan 0.000 0.494 193 G N 4.667 113.604 108.800 0.227 0.000 3.006 193 G HA2 -0.203 3.758 3.960 0.001 0.000 0.195 193 G HA3 -0.203 3.758 3.960 0.001 0.000 0.195 193 G C 0.772 175.806 174.900 0.223 0.000 1.034 193 G CA 0.130 45.368 45.100 0.229 0.000 0.807 193 G HN 0.558 nan 8.290 nan 0.000 0.469 194 D N 1.520 122.043 120.400 0.205 0.000 2.117 194 D HA 0.058 4.698 4.640 0.001 0.000 0.197 194 D C 1.610 178.032 176.300 0.205 0.000 0.987 194 D CA 1.271 55.383 54.000 0.187 0.000 0.829 194 D CB -0.430 40.477 40.800 0.177 0.000 0.961 194 D HN 0.337 nan 8.370 nan 0.000 0.460 195 S N -0.890 114.953 115.700 0.238 0.000 2.806 195 S HA 0.157 4.627 4.470 0.001 0.000 0.334 195 S C 1.500 176.199 174.600 0.165 0.000 1.226 195 S CA 1.039 59.389 58.200 0.249 0.000 1.017 195 S CB 0.374 63.792 63.200 0.364 0.000 0.712 195 S HN 0.547 nan 8.310 nan 0.000 0.491 196 G N 2.309 111.213 108.800 0.173 0.000 2.195 196 G HA2 -0.184 3.776 3.960 0.001 0.000 0.246 196 G HA3 -0.184 3.776 3.960 0.001 0.000 0.246 196 G C 0.434 175.453 174.900 0.198 0.000 0.984 196 G CA 0.054 45.250 45.100 0.161 0.000 0.633 196 G HN 1.265 nan 8.290 nan 0.000 0.525 197 G N 1.226 110.150 108.800 0.207 0.000 2.391 197 G HA2 0.425 4.385 3.960 0.001 0.000 0.234 197 G HA3 0.425 4.385 3.960 0.001 0.000 0.234 197 G C -1.734 173.302 174.900 0.228 0.000 1.284 197 G CA 0.315 45.534 45.100 0.198 0.000 0.873 197 G HN 0.367 nan 8.290 nan 0.000 0.549 198 P HA 0.244 nan 4.420 nan 0.000 0.279 198 P C -0.879 176.582 177.300 0.270 0.000 1.239 198 P CA -0.478 62.774 63.100 0.254 0.000 0.789 198 P CB 1.092 32.971 31.700 0.298 0.000 0.933 199 F N 4.725 124.714 119.950 0.064 0.000 2.434 199 F HA 0.386 4.913 4.527 0.001 0.000 0.367 199 F C -0.779 175.056 175.800 0.058 0.000 1.093 199 F CA -1.314 56.668 58.000 -0.030 0.000 1.085 199 F CB 0.302 39.133 39.000 -0.281 0.000 1.322 199 F HN 0.128 nan 8.300 nan 0.000 0.452 200 V N 3.869 123.797 119.914 0.024 0.000 2.997 200 V HA 0.656 4.777 4.120 0.001 0.000 0.311 200 V C -0.259 175.850 176.094 0.024 0.000 1.066 200 V CA -0.809 61.553 62.300 0.103 0.000 1.039 200 V CB 1.731 33.694 31.823 0.233 0.000 1.081 200 V HN 0.793 nan 8.190 nan 0.000 0.467 201 M N 2.216 121.920 119.600 0.174 0.000 2.550 201 M HA 0.543 5.024 4.480 0.001 0.000 0.292 201 M C -0.980 175.287 176.300 -0.055 0.000 1.221 201 M CA -0.633 54.695 55.300 0.046 0.000 0.873 201 M CB 2.710 35.307 32.600 -0.005 0.000 1.727 201 M HN 0.764 nan 8.290 nan 0.000 0.459 202 K N 1.053 121.226 120.400 -0.378 0.000 2.464 202 K HA 0.384 4.705 4.320 0.001 0.000 0.252 202 K C 0.077 176.493 176.600 -0.307 0.000 1.000 202 K CA -0.203 55.722 56.287 -0.603 0.000 0.951 202 K CB 1.534 33.314 32.500 -1.200 0.000 1.183 202 K HN 0.721 nan 8.250 nan 0.000 0.445 203 S N 3.730 119.363 115.700 -0.112 0.000 2.172 203 S HA -0.201 4.269 4.470 0.001 0.000 0.183 203 S C 0.949 175.461 174.600 -0.147 0.000 1.393 203 S CA 1.503 59.644 58.200 -0.099 0.000 2.441 203 S CB -0.381 62.808 63.200 -0.019 0.000 0.372 203 S HN 1.017 nan 8.310 nan 0.000 0.349 204 N N 1.181 119.859 118.700 -0.038 0.000 2.146 204 N HA -0.433 4.307 4.740 0.001 0.000 0.226 204 N C 0.377 175.854 175.510 -0.055 0.000 1.399 204 N CA 1.391 54.425 53.050 -0.028 0.000 0.856 204 N CB -1.457 37.036 38.487 0.010 0.000 1.327 204 N HN 0.760 nan 8.380 nan 0.000 0.636 205 N N -0.891 117.753 118.700 -0.093 0.000 2.901 205 N HA -0.141 4.599 4.740 0.001 0.000 0.248 205 N C -0.783 174.605 175.510 -0.203 0.000 1.044 205 N CA 0.736 53.689 53.050 -0.162 0.000 0.847 205 N CB -0.444 37.977 38.487 -0.110 0.000 1.127 205 N HN 0.538 nan 8.380 nan 0.000 0.562 206 R N -0.755 119.656 120.500 -0.149 0.000 2.549 206 R HA 0.375 4.715 4.340 0.001 0.000 0.267 206 R C -0.404 175.702 176.300 -0.324 0.000 1.045 206 R CA -0.158 55.824 56.100 -0.198 0.000 1.115 206 R CB 0.619 30.796 30.300 -0.205 0.000 1.121 206 R HN 0.070 nan 8.270 nan 0.000 0.543 207 W N 0.567 121.640 121.300 -0.378 0.000 2.512 207 W HA 0.349 5.009 4.660 0.000 0.000 0.335 207 W C -0.766 175.328 176.519 -0.708 0.000 1.088 207 W CA -0.066 57.062 57.345 -0.361 0.000 1.236 207 W CB 0.966 30.180 29.460 -0.410 0.000 1.307 207 W HN 0.352 nan 8.180 nan 0.000 0.567 208 Y N 1.208 121.512 120.300 0.006 0.000 2.425 208 Y HA 0.210 4.760 4.550 0.001 0.000 0.344 208 Y C 0.097 175.978 175.900 -0.031 0.000 0.969 208 Y CA -1.350 56.715 58.100 -0.059 0.000 1.052 208 Y CB 1.936 40.361 38.460 -0.059 0.000 1.215 208 Y HN 0.300 nan 8.280 nan 0.000 0.451 209 Q N 3.398 123.241 119.800 0.071 0.000 2.296 209 Q HA 0.197 4.538 4.340 0.001 0.000 0.262 209 Q C -0.147 175.998 176.000 0.242 0.000 0.981 209 Q CA 0.058 55.940 55.803 0.133 0.000 0.905 209 Q CB 0.675 29.473 28.738 0.100 0.000 1.186 209 Q HN 0.816 nan 8.270 nan 0.000 0.399 210 M N 2.167 121.965 119.600 0.329 0.000 2.971 210 M HA 0.261 4.742 4.480 0.001 0.000 0.238 210 M C 0.796 177.326 176.300 0.383 0.000 1.582 210 M CA 0.694 56.146 55.300 0.254 0.000 1.223 210 M CB -0.151 32.534 32.600 0.142 0.000 1.238 210 M HN 0.691 nan 8.290 nan 0.000 0.568 211 G N 0.636 109.762 108.800 0.544 0.000 2.557 211 G HA2 0.748 4.708 3.960 0.001 0.000 0.302 211 G HA3 0.748 4.708 3.960 0.001 0.000 0.302 211 G C -0.873 174.209 174.900 0.303 0.000 1.311 211 G CA -0.435 44.968 45.100 0.504 0.000 1.030 211 G HN 0.221 nan 8.290 nan 0.000 0.509 212 I N -0.998 119.704 120.570 0.220 0.000 2.841 212 I HA 0.210 4.381 4.170 0.001 0.000 0.298 212 I C -0.534 175.788 176.117 0.342 0.000 1.304 212 I CA -1.012 60.441 61.300 0.255 0.000 1.019 212 I CB 2.611 40.745 38.000 0.224 0.000 1.282 212 I HN 0.188 nan 8.210 nan 0.000 0.432 213 V N 3.054 123.191 119.914 0.372 0.000 2.555 213 V HA 0.180 4.300 4.120 0.001 0.000 0.286 213 V C 0.601 176.827 176.094 0.219 0.000 1.044 213 V CA 0.449 62.970 62.300 0.367 0.000 1.026 213 V CB 1.059 33.090 31.823 0.348 0.000 0.981 213 V HN 0.943 nan 8.190 nan 0.000 0.480 214 S N 3.520 119.240 115.700 0.033 0.000 3.148 214 S HA 0.347 4.818 4.470 0.001 0.000 0.246 214 S C 0.068 174.822 174.600 0.257 0.000 1.041 214 S CA 0.096 58.406 58.200 0.183 0.000 0.813 214 S CB 0.467 63.763 63.200 0.160 0.000 0.813 214 S HN 0.912 nan 8.310 nan 0.000 0.546 215 W N -0.249 121.018 121.300 -0.056 0.000 2.882 215 W HA 0.563 5.223 4.660 0.001 0.000 0.435 215 W C -0.267 176.249 176.519 -0.006 0.000 0.998 215 W CA -0.266 57.041 57.345 -0.064 0.000 1.293 215 W CB 0.043 29.438 29.460 -0.108 0.000 1.425 215 W HN 0.770 nan 8.180 nan 0.000 0.633 216 G N 0.659 109.619 108.800 0.266 0.000 2.362 216 G HA2 0.213 4.173 3.960 0.001 0.000 0.656 216 G HA3 0.213 4.173 3.960 0.001 0.000 0.656 216 G C -1.588 173.482 174.900 0.283 0.000 1.376 216 G CA -0.771 44.445 45.100 0.192 0.000 0.971 216 G HN 0.598 nan 8.290 nan 0.000 0.636 220 c N 0.743 119.392 118.600 0.083 0.000 3.246 220 c HA 0.768 5.339 4.570 0.001 0.000 0.204 220 c C 0.214 174.344 174.090 0.067 0.000 1.879 220 c CA -0.503 55.876 56.329 0.082 0.000 1.318 220 c CB -1.147 41.427 42.510 0.106 0.000 2.288 220 c HN 0.529 nan 8.230 nan 0.000 0.530 221 R N 0.632 121.129 120.500 -0.006 0.000 2.594 221 R HA 0.214 4.554 4.340 0.001 0.000 0.265 221 R C -1.732 174.531 176.300 -0.061 0.000 1.070 221 R CA -0.549 55.541 56.100 -0.017 0.000 0.909 221 R CB 1.459 31.753 30.300 -0.010 0.000 1.243 221 R HN 0.332 nan 8.270 nan 0.000 0.455 222 D N 0.372 120.748 120.400 -0.040 0.000 2.425 222 D HA 0.150 4.790 4.640 0.001 0.000 0.247 222 D C 1.094 177.332 176.300 -0.103 0.000 1.147 222 D CA 2.017 55.983 54.000 -0.057 0.000 0.879 222 D CB 1.176 41.963 40.800 -0.021 0.000 1.179 222 D HN 0.799 nan 8.370 nan 0.000 0.456 223 G N 2.849 111.536 108.800 -0.188 0.000 2.179 223 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 223 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 223 G C 0.277 174.927 174.900 -0.416 0.000 0.977 223 G CA 0.155 45.102 45.100 -0.255 0.000 0.641 223 G HN 0.501 nan 8.290 nan 0.000 0.533 224 K N -0.589 119.526 120.400 -0.475 0.000 2.328 224 K HA 0.700 5.020 4.320 0.001 0.000 0.246 224 K C -1.238 175.047 176.600 -0.524 0.000 0.955 224 K CA -0.775 55.293 56.287 -0.365 0.000 0.817 224 K CB 1.929 34.373 32.500 -0.094 0.000 1.208 224 K HN 0.194 nan 8.250 nan 0.000 0.432 225 Y N -1.193 119.079 120.300 -0.048 0.000 2.470 225 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 225 Y C 0.525 176.177 175.900 -0.413 0.000 1.021 225 Y CA -1.218 56.750 58.100 -0.220 0.000 1.025 225 Y CB 1.837 40.110 38.460 -0.311 0.000 1.266 225 Y HN 0.727 nan 8.280 nan 0.000 0.448 226 G N 1.940 110.578 108.800 -0.269 0.000 2.365 226 G HA2 0.345 4.305 3.960 0.001 0.000 0.249 226 G HA3 0.345 4.305 3.960 0.001 0.000 0.249 226 G C -1.192 173.050 174.900 -1.096 0.000 1.288 226 G CA -0.130 44.635 45.100 -0.559 0.000 0.887 226 G HN 0.418 nan 8.290 nan 0.000 0.524 227 F N 1.883 121.127 119.950 -1.178 0.000 2.385 227 F HA 0.424 4.951 4.527 0.001 0.000 0.360 227 F C 0.163 175.263 175.800 -1.167 0.000 1.122 227 F CA -0.408 56.840 58.000 -1.254 0.000 1.090 227 F CB 1.036 38.949 39.000 -1.811 0.000 1.150 227 F HN 0.397 nan 8.300 nan 0.000 0.472 228 Y N 0.262 120.135 120.300 -0.712 0.000 2.612 228 Y HA 0.597 5.147 4.550 0.001 0.000 0.334 228 Y C 0.497 176.073 175.900 -0.539 0.000 1.227 228 Y CA -1.167 56.507 58.100 -0.711 0.000 1.356 228 Y CB 0.554 38.367 38.460 -1.078 0.000 1.534 228 Y HN 0.239 nan 8.280 nan 0.000 0.576 229 T N 0.126 114.601 114.554 -0.132 0.000 2.812 229 T HA 0.124 4.474 4.350 0.001 0.000 0.282 229 T C -0.815 174.039 174.700 0.257 0.000 0.990 229 T CA -0.662 61.477 62.100 0.065 0.000 0.960 229 T CB 0.374 69.323 68.868 0.133 0.000 0.948 229 T HN 0.463 nan 8.240 nan 0.000 0.438 230 H N 4.457 123.669 119.070 0.237 0.000 3.513 230 H HA 0.085 4.642 4.556 0.001 0.000 0.253 230 H C 1.360 176.868 175.328 0.300 0.000 1.514 230 H CA -0.232 56.053 56.048 0.395 0.000 1.565 230 H CB -0.320 29.640 29.762 0.330 0.000 1.776 230 H HN 0.429 nan 8.280 nan 0.000 0.562 231 V N 5.230 125.417 119.914 0.454 0.000 2.218 231 V HA -0.364 3.756 4.120 0.001 0.000 0.251 231 V C 2.249 178.597 176.094 0.424 0.000 1.057 231 V CA 2.069 64.595 62.300 0.377 0.000 1.022 231 V CB -1.048 30.982 31.823 0.345 0.000 0.645 231 V HN 0.525 nan 8.190 nan 0.000 0.451 232 F N 1.467 121.595 119.950 0.296 0.000 2.088 232 F HA -0.318 4.209 4.527 0.001 0.000 0.296 232 F C 2.663 178.568 175.800 0.175 0.000 1.161 232 F CA 2.474 60.617 58.000 0.238 0.000 1.236 232 F CB -0.932 38.247 39.000 0.298 0.000 0.936 232 F HN -0.027 nan 8.300 nan 0.000 0.528 233 R N 0.332 120.925 120.500 0.155 0.000 2.293 233 R HA -0.211 4.130 4.340 0.001 0.000 0.270 233 R C 1.171 177.364 176.300 -0.178 0.000 1.192 233 R CA 1.707 57.653 56.100 -0.257 0.000 1.017 233 R CB -0.823 29.245 30.300 -0.387 0.000 0.887 233 R HN 0.438 nan 8.270 nan 0.000 0.480 234 L N 0.443 121.663 121.223 -0.004 0.000 3.168 234 L HA 0.152 4.493 4.340 0.001 0.000 0.277 234 L C 1.351 178.358 176.870 0.229 0.000 1.308 234 L CA -0.077 54.830 54.840 0.111 0.000 0.976 234 L CB 0.665 42.789 42.059 0.110 0.000 1.383 234 L HN 0.026 nan 8.230 nan 0.000 0.572 235 K N 0.421 120.851 120.400 0.050 0.000 2.211 235 K HA -0.061 4.259 4.320 0.001 0.000 0.201 235 K C 1.848 178.483 176.600 0.058 0.000 1.052 235 K CA 0.787 57.131 56.287 0.095 0.000 0.973 235 K CB 0.479 33.009 32.500 0.050 0.000 0.766 235 K HN -0.079 nan 8.250 nan 0.000 0.466 236 K N 0.173 120.584 120.400 0.018 0.000 2.097 236 K HA -0.137 4.183 4.320 0.001 0.000 0.206 236 K C 1.489 178.091 176.600 0.004 0.000 1.049 236 K CA 1.601 57.880 56.287 -0.013 0.000 0.933 236 K CB -0.480 31.994 32.500 -0.043 0.000 0.717 236 K HN 0.441 nan 8.250 nan 0.000 0.442 237 W N 0.760 122.013 121.300 -0.078 0.000 2.379 237 W HA -0.091 4.569 4.660 0.001 0.000 0.307 237 W C 1.349 177.798 176.519 -0.115 0.000 1.200 237 W CA 1.094 58.381 57.345 -0.097 0.000 1.297 237 W CB -0.239 29.177 29.460 -0.074 0.000 1.140 237 W HN -0.074 nan 8.180 nan 0.000 0.507 238 I N 1.390 121.934 120.570 -0.043 0.000 2.145 238 I HA -0.397 3.773 4.170 0.001 0.000 0.244 238 I C 2.776 178.570 176.117 -0.540 0.000 1.075 238 I CA 2.277 63.311 61.300 -0.444 0.000 1.332 238 I CB -0.884 37.140 38.000 0.040 0.000 1.033 238 I HN 0.298 nan 8.210 nan 0.000 0.410 239 Q N 1.613 121.217 119.800 -0.326 0.000 2.398 239 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 239 Q C 1.895 177.654 176.000 -0.402 0.000 0.932 239 Q CA 0.875 56.481 55.803 -0.329 0.000 0.916 239 Q CB -0.194 28.436 28.738 -0.181 0.000 1.024 239 Q HN 0.416 nan 8.270 nan 0.000 0.504 240 K N 1.119 121.259 120.400 -0.433 0.000 2.044 240 K HA -0.138 4.183 4.320 0.001 0.000 0.210 240 K C 1.969 178.194 176.600 -0.626 0.000 1.049 240 K CA 1.925 57.948 56.287 -0.440 0.000 0.927 240 K CB -0.368 31.899 32.500 -0.388 0.000 0.713 240 K HN 0.226 nan 8.250 nan 0.000 0.443 241 V N 0.411 119.797 119.914 -0.881 0.000 2.649 241 V HA -0.087 4.033 4.120 0.001 0.000 0.248 241 V C 2.219 177.614 176.094 -1.165 0.000 1.054 241 V CA 0.885 62.435 62.300 -1.249 0.000 1.073 241 V CB -0.309 30.771 31.823 -1.238 0.000 0.699 241 V HN 0.233 nan 8.190 nan 0.000 0.463 242 I N 2.076 122.034 120.570 -1.020 0.000 2.315 242 I HA -0.085 4.085 4.170 0.001 0.000 0.248 242 I C 1.805 177.670 176.117 -0.421 0.000 1.117 242 I CA 2.037 62.768 61.300 -0.947 0.000 1.404 242 I CB -1.072 36.333 38.000 -0.993 0.000 1.071 242 I HN 0.524 nan 8.210 nan 0.000 0.419 243 D N 0.636 120.765 120.400 -0.453 0.000 2.690 243 D HA -0.015 4.625 4.640 0.001 0.000 0.236 243 D C 1.228 177.338 176.300 -0.316 0.000 1.218 243 D CA 0.234 54.061 54.000 -0.288 0.000 0.829 243 D CB 0.459 41.119 40.800 -0.234 0.000 1.009 243 D HN 0.263 nan 8.370 nan 0.000 0.482 244 Q N -0.630 118.918 119.800 -0.421 0.000 2.225 244 Q HA 0.112 4.452 4.340 0.001 0.000 0.230 244 Q C -0.218 175.643 176.000 -0.233 0.000 0.729 244 Q CA 0.441 55.959 55.803 -0.474 0.000 0.918 244 Q CB 0.828 29.028 28.738 -0.897 0.000 1.262 244 Q HN 0.388 nan 8.270 nan 0.000 0.473 245 F N -2.349 117.610 119.950 0.014 0.000 2.762 245 F HA 0.527 5.054 4.527 0.000 0.000 0.318 245 F C 0.288 176.290 175.800 0.335 0.000 1.249 245 F CA -0.561 57.518 58.000 0.131 0.000 0.919 245 F CB -0.656 38.432 39.000 0.147 0.000 1.512 245 F HN -0.093 nan 8.300 nan 0.000 0.492 246 G N 0.503 109.623 108.800 0.535 0.000 2.532 246 G HA2 0.487 4.447 3.960 0.001 0.000 0.291 246 G HA3 0.487 4.447 3.960 0.001 0.000 0.291 246 G C -0.663 174.768 174.900 0.885 0.000 1.349 246 G CA -0.262 45.541 45.100 1.171 0.000 1.038 246 G HN 0.293 nan 8.290 nan 0.000 0.518 247 E N 0.000 120.911 120.200 1.185 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 56.602 56.400 0.337 0.000 0.976 247 E CB 0.000 29.750 29.700 0.083 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440