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 2al7_1_A DATA FIRST_RESID 16 DATA SEQUENCE SKEEMELTLV GLQYSGKTTF VNVIAXXXXX XXXXXXVGFN MRKVTKGNVT DATA SEQUENCE IKIWDIGGQP RFRSMWERYC RGVNAIVYMI DAADREKIEA SRNELHNLLD DATA SEQUENCE KPQLQGIPVL VLGNKRDLPN ALDEKQLIEK MNLSAIQDRE ICCYSISCKE DATA SEQUENCE KDNIDITLQW LIQHSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.597 174.600 -0.006 0.000 1.055 16 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 16 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 17 K N 2.363 122.761 120.400 -0.004 0.000 2.472 17 K HA 0.154 4.519 4.320 0.074 0.000 0.280 17 K C 0.022 176.621 176.600 -0.001 0.000 1.028 17 K CA 0.573 56.859 56.287 -0.003 0.000 1.045 17 K CB 0.037 32.535 32.500 -0.002 0.000 0.902 17 K HN 0.670 nan 8.250 nan 0.000 0.478 18 E N 3.274 123.474 120.200 0.000 0.000 2.446 18 E HA 0.381 4.775 4.350 0.074 0.000 0.276 18 E C -1.198 175.407 176.600 0.008 0.000 0.969 18 E CA -1.101 55.301 56.400 0.003 0.000 0.800 18 E CB 1.572 31.273 29.700 0.001 0.000 1.341 18 E HN 0.495 nan 8.360 nan 0.000 0.460 19 E N 0.990 121.198 120.200 0.013 0.000 2.317 19 E HA 0.514 4.909 4.350 0.074 0.000 0.270 19 E C -0.534 176.084 176.600 0.031 0.000 0.885 19 E CA -0.791 55.621 56.400 0.020 0.000 0.760 19 E CB 2.527 32.239 29.700 0.020 0.000 1.227 19 E HN 0.555 nan 8.360 nan 0.000 0.434 20 M N -0.403 119.222 119.600 0.042 0.000 2.664 20 M HA 0.616 5.141 4.480 0.074 0.000 0.279 20 M C -1.313 175.036 176.300 0.082 0.000 1.275 20 M CA -0.859 54.478 55.300 0.061 0.000 0.829 20 M CB 2.781 35.420 32.600 0.065 0.000 1.727 20 M HN 0.396 nan 8.290 nan 0.000 0.459 21 E N 1.287 121.555 120.200 0.113 0.000 2.248 21 E HA 0.726 5.121 4.350 0.074 0.000 0.267 21 E C -2.156 174.553 176.600 0.183 0.000 0.877 21 E CA -0.730 55.769 56.400 0.165 0.000 0.759 21 E CB 2.409 32.238 29.700 0.216 0.000 1.182 21 E HN 0.779 nan 8.360 nan 0.000 0.418 22 L N 2.388 123.737 121.223 0.210 0.000 2.381 22 L HA 0.514 4.899 4.340 0.074 0.000 0.268 22 L C -0.548 176.485 176.870 0.271 0.000 0.997 22 L CA -0.875 54.088 54.840 0.204 0.000 0.818 22 L CB 2.456 44.619 42.059 0.174 0.000 1.310 22 L HN 0.515 nan 8.230 nan 0.000 0.416 23 T N 3.116 117.795 114.554 0.209 0.000 2.779 23 T HA 0.490 4.885 4.350 0.074 0.000 0.280 23 T C -0.752 173.978 174.700 0.050 0.000 0.987 23 T CA -0.339 61.875 62.100 0.191 0.000 0.966 23 T CB 1.676 70.644 68.868 0.165 0.000 0.933 23 T HN 0.216 nan 8.240 nan 0.000 0.442 24 L N 6.592 127.823 121.223 0.014 0.000 2.272 24 L HA 0.758 5.143 4.340 0.074 0.000 0.289 24 L C -0.375 176.332 176.870 -0.272 0.000 1.032 24 L CA -0.347 54.432 54.840 -0.101 0.000 0.810 24 L CB 0.482 42.531 42.059 -0.018 0.000 1.205 24 L HN 0.548 nan 8.230 nan 0.000 0.422 25 V N 1.923 121.566 119.914 -0.452 0.000 3.119 25 V HA 1.128 5.293 4.120 0.074 0.000 0.311 25 V C 0.045 175.599 176.094 -0.900 0.000 1.259 25 V CA -0.294 61.503 62.300 -0.838 0.000 1.067 25 V CB 1.059 32.029 31.823 -1.422 0.000 1.123 25 V HN 1.263 nan 8.190 nan 0.000 0.463 26 G N -0.590 107.591 108.800 -1.033 0.000 2.362 26 G HA2 0.192 4.196 3.960 0.074 0.000 0.656 26 G HA3 0.192 4.196 3.960 0.074 0.000 0.656 26 G C -1.143 173.670 174.900 -0.144 0.000 1.376 26 G CA -0.610 43.986 45.100 -0.839 0.000 0.971 26 G HN 1.113 nan 8.290 nan 0.000 0.636 27 L N 1.420 122.636 121.223 -0.013 0.000 2.492 27 L HA 0.193 4.578 4.340 0.074 0.000 0.280 27 L C 1.713 178.586 176.870 0.005 0.000 1.240 27 L CA -0.548 54.350 54.840 0.098 0.000 0.831 27 L CB 0.371 42.490 42.059 0.100 0.000 1.100 27 L HN 0.806 nan 8.230 nan 0.000 0.505 28 Q N 1.624 121.400 119.800 -0.040 0.000 2.386 28 Q HA -0.140 4.245 4.340 0.074 0.000 0.282 28 Q C -0.414 175.451 176.000 -0.225 0.000 1.050 28 Q CA -0.077 55.565 55.803 -0.269 0.000 0.918 28 Q CB 0.111 28.539 28.738 -0.517 0.000 1.266 28 Q HN 0.665 nan 8.270 nan 0.000 0.423 29 Y N -0.576 119.736 120.300 0.020 0.000 4.936 29 Y HA -0.315 4.238 4.550 0.005 0.000 0.260 29 Y C 1.646 177.541 175.900 -0.009 0.000 0.928 29 Y CA 1.064 59.169 58.100 0.008 0.000 1.869 29 Y CB -2.632 35.837 38.460 0.014 0.000 1.344 29 Y HN 0.796 nan 8.280 nan 0.000 0.521 30 S N -0.826 114.911 115.700 0.062 0.000 2.428 30 S HA 0.355 4.869 4.470 0.074 0.000 0.230 30 S C 1.914 176.510 174.600 -0.008 0.000 1.014 30 S CA 1.138 59.340 58.200 0.003 0.000 0.957 30 S CB 0.185 63.332 63.200 -0.088 0.000 0.784 30 S HN 1.707 nan 8.310 nan 0.000 0.499 31 G N 0.904 109.706 108.800 0.003 0.000 2.147 31 G HA2 -0.156 3.849 3.960 0.074 0.000 0.128 31 G HA3 -0.156 3.849 3.960 0.074 0.000 0.128 31 G C 0.561 175.477 174.900 0.028 0.000 1.026 31 G CA 0.100 45.215 45.100 0.025 0.000 0.693 31 G HN 0.420 nan 8.290 nan 0.000 0.499 32 K N -0.160 120.228 120.400 -0.021 0.000 2.020 32 K HA -0.096 4.268 4.320 0.074 0.000 0.212 32 K C 2.524 179.167 176.600 0.072 0.000 1.050 32 K CA 2.079 58.362 56.287 -0.006 0.000 0.929 32 K CB -0.289 32.162 32.500 -0.081 0.000 0.714 32 K HN 0.307 nan 8.250 nan 0.000 0.443 33 T N 0.578 115.148 114.554 0.026 0.000 2.857 33 T HA -0.090 4.304 4.350 0.074 0.000 0.266 33 T C 1.926 176.645 174.700 0.032 0.000 1.048 33 T CA 1.568 63.676 62.100 0.015 0.000 1.139 33 T CB -0.312 68.547 68.868 -0.015 0.000 0.874 33 T HN 0.272 nan 8.240 nan 0.000 0.455 34 T N 2.084 116.670 114.554 0.054 0.000 2.684 34 T HA -0.096 4.299 4.350 0.074 0.000 0.267 34 T C 1.537 176.286 174.700 0.082 0.000 1.036 34 T CA 1.184 63.318 62.100 0.057 0.000 1.148 34 T CB -0.559 68.349 68.868 0.066 0.000 0.863 34 T HN 0.373 nan 8.240 nan 0.000 0.436 35 F N 2.131 122.064 119.950 -0.028 0.000 2.095 35 F HA -0.170 4.388 4.527 0.052 0.000 0.298 35 F C 2.237 178.022 175.800 -0.026 0.000 1.104 35 F CA 0.890 58.874 58.000 -0.026 0.000 1.232 35 F CB -0.794 38.186 39.000 -0.034 0.000 0.987 35 F HN -0.073 nan 8.300 nan 0.000 0.475 36 V N 1.174 121.038 119.914 -0.083 0.000 2.287 36 V HA -0.386 3.779 4.120 0.074 0.000 0.248 36 V C 2.294 178.274 176.094 -0.191 0.000 1.053 36 V CA 2.249 64.433 62.300 -0.194 0.000 1.027 36 V CB -1.000 30.784 31.823 -0.066 0.000 0.646 36 V HN 0.381 nan 8.190 nan 0.000 0.447 37 N N 0.270 118.905 118.700 -0.109 0.000 2.061 37 N HA -0.152 4.632 4.740 0.074 0.000 0.193 37 N C 1.776 177.221 175.510 -0.109 0.000 1.030 37 N CA 1.589 54.586 53.050 -0.089 0.000 0.856 37 N CB -0.727 37.731 38.487 -0.048 0.000 1.023 37 N HN 0.383 nan 8.380 nan 0.000 0.424 38 V N 1.742 121.583 119.914 -0.123 0.000 2.343 38 V HA -0.164 4.001 4.120 0.074 0.000 0.247 38 V C 2.225 178.211 176.094 -0.180 0.000 1.051 38 V CA 1.060 63.288 62.300 -0.120 0.000 1.036 38 V CB -0.343 31.435 31.823 -0.075 0.000 0.654 38 V HN 0.206 nan 8.190 nan 0.000 0.451 39 I N 0.046 120.423 120.570 -0.323 0.000 2.315 39 I HA -0.042 4.173 4.170 0.074 0.000 0.248 39 I C 1.593 177.594 176.117 -0.193 0.000 1.117 39 I CA 0.994 62.102 61.300 -0.320 0.000 1.404 39 I CB -1.511 36.161 38.000 -0.547 0.000 1.071 39 I HN 0.296 nan 8.210 nan 0.000 0.419 53 G N 0.927 109.243 108.800 -0.806 0.000 2.421 53 G HA2 0.193 4.198 3.960 0.074 0.000 0.216 53 G HA3 0.193 4.198 3.960 0.074 0.000 0.216 53 G C 0.279 174.833 174.900 -0.577 0.000 1.171 53 G CA 1.931 46.273 45.100 -1.264 0.000 0.775 53 G HN 1.761 nan 8.290 nan 0.000 0.543 54 F N -1.952 117.784 119.950 -0.357 0.000 2.626 54 F HA 0.758 5.333 4.527 0.079 0.000 0.311 54 F C -1.321 174.416 175.800 -0.105 0.000 1.088 54 F CA -2.193 55.673 58.000 -0.224 0.000 0.949 54 F CB 1.551 40.465 39.000 -0.143 0.000 1.322 54 F HN -0.045 nan 8.300 nan 0.000 0.461 55 N N 2.361 121.132 118.700 0.118 0.000 2.455 55 N HA 0.375 5.160 4.740 0.074 0.000 0.285 55 N C -1.962 173.583 175.510 0.059 0.000 1.080 55 N CA -0.524 52.563 53.050 0.062 0.000 0.932 55 N CB 2.026 40.459 38.487 -0.090 0.000 1.610 55 N HN 0.984 nan 8.380 nan 0.000 0.493 56 M N 3.475 123.059 119.600 -0.026 0.000 2.238 56 M HA 0.542 5.067 4.480 0.074 0.000 0.350 56 M C -1.131 175.000 176.300 -0.283 0.000 1.138 56 M CA -0.354 54.701 55.300 -0.409 0.000 1.040 56 M CB 0.721 32.815 32.600 -0.842 0.000 1.639 56 M HN 0.538 nan 8.290 nan 0.000 0.451 57 R N 3.651 123.971 120.500 -0.299 0.000 2.725 57 R HA 0.531 4.916 4.340 0.074 0.000 0.277 57 R C -1.384 174.799 176.300 -0.194 0.000 0.987 57 R CA -1.017 54.966 56.100 -0.194 0.000 0.901 57 R CB 2.758 32.976 30.300 -0.137 0.000 1.207 57 R HN 0.642 nan 8.270 nan 0.000 0.463 58 K N 1.581 121.897 120.400 -0.139 0.000 2.274 58 K HA 0.514 4.878 4.320 0.074 0.000 0.262 58 K C -1.008 175.542 176.600 -0.083 0.000 0.961 58 K CA -0.687 55.536 56.287 -0.107 0.000 0.833 58 K CB 2.331 34.779 32.500 -0.087 0.000 1.102 58 K HN 0.153 nan 8.250 nan 0.000 0.436 59 V N 2.276 122.147 119.914 -0.071 0.000 2.588 59 V HA 0.296 4.461 4.120 0.074 0.000 0.304 59 V C -0.505 175.563 176.094 -0.044 0.000 1.042 59 V CA -0.772 61.489 62.300 -0.065 0.000 0.877 59 V CB 2.235 34.007 31.823 -0.086 0.000 0.996 59 V HN 0.772 nan 8.190 nan 0.000 0.425 60 T N 5.018 119.549 114.554 -0.037 0.000 2.771 60 T HA 0.641 5.036 4.350 0.074 0.000 0.281 60 T C -0.488 174.200 174.700 -0.020 0.000 0.982 60 T CA -0.642 61.444 62.100 -0.023 0.000 0.978 60 T CB 0.892 69.747 68.868 -0.021 0.000 0.930 60 T HN 0.571 nan 8.240 nan 0.000 0.447 61 K N 1.025 121.420 120.400 -0.008 0.000 2.535 61 K HA 0.551 4.916 4.320 0.074 0.000 0.251 61 K C 0.513 177.118 176.600 0.008 0.000 0.942 61 K CA -0.614 55.672 56.287 -0.001 0.000 0.798 61 K CB 1.906 34.407 32.500 0.001 0.000 1.267 61 K HN 0.758 nan 8.250 nan 0.000 0.434 62 G N 2.931 111.735 108.800 0.007 0.000 2.323 62 G HA2 -0.332 3.672 3.960 0.074 0.000 0.292 62 G HA3 -0.332 3.672 3.960 0.074 0.000 0.292 62 G C 0.243 175.146 174.900 0.005 0.000 1.040 62 G CA 0.870 45.975 45.100 0.008 0.000 0.942 62 G HN 0.821 nan 8.290 nan 0.000 0.506 63 N N -3.323 115.378 118.700 0.001 0.000 2.878 63 N HA -0.194 4.591 4.740 0.074 0.000 0.247 63 N C 0.117 175.628 175.510 0.001 0.000 1.021 63 N CA 1.426 54.475 53.050 -0.000 0.000 0.873 63 N CB -1.165 37.321 38.487 -0.002 0.000 1.128 63 N HN 1.128 nan 8.380 nan 0.000 0.571 64 V N 0.606 120.523 119.914 0.004 0.000 2.540 64 V HA 0.489 4.653 4.120 0.074 0.000 0.302 64 V C 0.331 176.429 176.094 0.005 0.000 1.035 64 V CA -0.597 61.708 62.300 0.008 0.000 0.873 64 V CB 2.022 33.856 31.823 0.017 0.000 0.992 64 V HN 0.108 nan 8.190 nan 0.000 0.428 65 T N 6.187 120.744 114.554 0.004 0.000 2.733 65 T HA 0.599 4.993 4.350 0.074 0.000 0.294 65 T C -0.132 174.570 174.700 0.003 0.000 0.956 65 T CA 0.007 62.105 62.100 -0.003 0.000 0.987 65 T CB 0.342 69.205 68.868 -0.008 0.000 0.920 65 T HN 0.409 nan 8.240 nan 0.000 0.470 66 I N 3.548 124.116 120.570 -0.003 0.000 2.312 66 I HA 0.338 4.553 4.170 0.074 0.000 0.290 66 I C 0.464 176.566 176.117 -0.026 0.000 1.008 66 I CA -0.733 60.572 61.300 0.009 0.000 1.226 66 I CB 1.086 39.101 38.000 0.025 0.000 1.371 66 I HN 0.348 nan 8.210 nan 0.000 0.468 67 K N 8.067 128.452 120.400 -0.025 0.000 2.248 67 K HA 0.545 4.909 4.320 0.074 0.000 0.281 67 K C -1.021 175.498 176.600 -0.136 0.000 1.054 67 K CA -0.345 55.876 56.287 -0.111 0.000 0.903 67 K CB 0.749 33.204 32.500 -0.076 0.000 1.077 67 K HN 0.585 nan 8.250 nan 0.000 0.474 68 I N 4.699 125.121 120.570 -0.247 0.000 2.406 68 I HA 0.263 4.478 4.170 0.074 0.000 0.290 68 I C -1.008 174.914 176.117 -0.324 0.000 0.999 68 I CA -0.933 60.276 61.300 -0.152 0.000 1.124 68 I CB 1.238 39.204 38.000 -0.057 0.000 1.289 68 I HN 0.578 nan 8.210 nan 0.000 0.441 69 W N 4.985 126.316 121.300 0.053 0.000 2.283 69 W HA 0.285 4.988 4.660 0.072 0.000 0.317 69 W C -0.037 176.465 176.519 -0.028 0.000 1.042 69 W CA -0.416 56.954 57.345 0.042 0.000 1.348 69 W CB 0.663 30.186 29.460 0.106 0.000 1.216 69 W HN 0.336 nan 8.180 nan 0.000 0.404 70 D N 4.062 124.524 120.400 0.104 0.000 2.347 70 D HA 0.229 4.914 4.640 0.074 0.000 0.235 70 D C -0.712 175.563 176.300 -0.042 0.000 1.149 70 D CA -0.162 53.843 54.000 0.008 0.000 0.850 70 D CB 0.579 41.367 40.800 -0.021 0.000 1.061 70 D HN 0.043 nan 8.370 nan 0.000 0.487 71 I N 2.789 123.295 120.570 -0.107 0.000 2.441 71 I HA 0.378 4.592 4.170 0.074 0.000 0.295 71 I C 1.365 177.412 176.117 -0.118 0.000 0.994 71 I CA -1.006 60.196 61.300 -0.164 0.000 1.144 71 I CB 1.079 38.957 38.000 -0.203 0.000 1.314 71 I HN 0.419 nan 8.210 nan 0.000 0.445 72 G N 3.266 111.953 108.800 -0.188 0.000 2.391 72 G HA2 0.264 4.269 3.960 0.074 0.000 0.234 72 G HA3 0.264 4.269 3.960 0.074 0.000 0.234 72 G C 0.798 175.920 174.900 0.369 0.000 1.284 72 G CA 0.087 45.157 45.100 -0.051 0.000 0.873 72 G HN 0.931 nan 8.290 nan 0.000 0.549 73 G N 0.781 109.774 108.800 0.321 0.000 3.159 73 G HA2 0.137 4.142 3.960 0.074 0.000 0.232 73 G HA3 0.137 4.142 3.960 0.074 0.000 0.232 73 G C 0.688 175.749 174.900 0.268 0.000 1.116 73 G CA -0.253 45.118 45.100 0.451 0.000 0.767 73 G HN 0.646 nan 8.290 nan 0.000 0.547 74 Q N 0.476 120.415 119.800 0.232 0.000 2.386 74 Q HA 0.068 4.452 4.340 0.074 0.000 0.282 74 Q C -1.469 174.518 176.000 -0.022 0.000 1.050 74 Q CA -1.238 54.608 55.803 0.072 0.000 0.918 74 Q CB 1.154 29.910 28.738 0.031 0.000 1.266 74 Q HN -0.003 nan 8.270 nan 0.000 0.423 75 P HA -0.281 nan 4.420 nan 0.000 0.218 75 P C 0.785 177.962 177.300 -0.206 0.000 1.154 75 P CA 1.724 64.735 63.100 -0.147 0.000 0.872 75 P CB 0.033 31.663 31.700 -0.116 0.000 0.790 76 R N -1.732 118.589 120.500 -0.298 0.000 2.237 76 R HA -0.020 4.364 4.340 0.074 0.000 0.219 76 R C 1.176 177.255 176.300 -0.368 0.000 1.080 76 R CA 1.298 57.167 56.100 -0.384 0.000 0.995 76 R CB -1.047 28.945 30.300 -0.512 0.000 0.875 76 R HN 0.161 nan 8.270 nan 0.000 0.462 77 F N 0.896 120.816 119.950 -0.050 0.000 2.749 77 F HA 0.359 4.928 4.527 0.071 0.000 0.300 77 F C 1.943 177.661 175.800 -0.135 0.000 1.103 77 F CA -0.394 57.603 58.000 -0.006 0.000 1.342 77 F CB 0.061 39.113 39.000 0.087 0.000 1.098 77 F HN -0.143 nan 8.300 nan 0.000 0.586 78 R N 0.156 120.490 120.500 -0.276 0.000 2.148 78 R HA -0.109 4.276 4.340 0.074 0.000 0.227 78 R C 2.287 178.284 176.300 -0.505 0.000 1.103 78 R CA 1.427 56.963 56.100 -0.940 0.000 0.983 78 R CB -0.580 29.127 30.300 -0.987 0.000 0.874 78 R HN 0.313 nan 8.270 nan 0.000 0.451 79 S N 0.250 115.838 115.700 -0.187 0.000 2.447 79 S HA -0.055 4.459 4.470 0.074 0.000 0.233 79 S C 1.815 176.457 174.600 0.070 0.000 1.006 79 S CA 0.842 59.010 58.200 -0.053 0.000 0.957 79 S CB 0.028 63.212 63.200 -0.027 0.000 0.773 79 S HN 0.198 nan 8.310 nan 0.000 0.507 80 M N -0.662 119.039 119.600 0.168 0.000 2.502 80 M HA 0.167 4.692 4.480 0.074 0.000 0.243 80 M C 0.920 177.511 176.300 0.484 0.000 1.130 80 M CA 0.045 55.536 55.300 0.320 0.000 1.055 80 M CB -0.462 32.375 32.600 0.395 0.000 1.457 80 M HN 0.375 nan 8.290 nan 0.000 0.488 81 W N 1.734 123.137 121.300 0.171 0.000 2.318 81 W HA -0.204 4.499 4.660 0.071 0.000 0.313 81 W C 2.273 178.874 176.519 0.138 0.000 1.221 81 W CA 1.322 58.759 57.345 0.153 0.000 1.266 81 W CB -1.235 28.298 29.460 0.122 0.000 1.150 81 W HN 0.382 nan 8.180 nan 0.000 0.496 82 E N 0.315 120.718 120.200 0.339 0.000 2.038 82 E HA -0.245 4.149 4.350 0.074 0.000 0.195 82 E C 2.198 178.863 176.600 0.107 0.000 1.000 82 E CA 1.890 58.402 56.400 0.186 0.000 0.803 82 E CB -0.132 29.639 29.700 0.118 0.000 0.750 82 E HN 0.256 nan 8.360 nan 0.000 0.448 83 R N -0.782 119.764 120.500 0.076 0.000 2.091 83 R HA -0.169 4.215 4.340 0.074 0.000 0.238 83 R C 2.308 178.477 176.300 -0.218 0.000 1.136 83 R CA 1.715 57.760 56.100 -0.091 0.000 0.959 83 R CB -0.470 29.733 30.300 -0.161 0.000 0.856 83 R HN 0.317 nan 8.270 nan 0.000 0.437 84 Y N -0.382 119.865 120.300 -0.089 0.000 2.439 84 Y HA -0.162 4.437 4.550 0.081 0.000 0.292 84 Y C 2.345 178.148 175.900 -0.161 0.000 1.130 84 Y CA 0.646 58.618 58.100 -0.213 0.000 1.254 84 Y CB -0.008 38.361 38.460 -0.151 0.000 1.000 84 Y HN 0.109 nan 8.280 nan 0.000 0.554 85 C N -0.531 118.807 119.300 0.064 0.000 2.495 85 C HA 0.068 4.573 4.460 0.074 0.000 0.275 85 C C 1.189 176.185 174.990 0.011 0.000 1.392 85 C CA -0.242 58.806 59.018 0.050 0.000 1.766 85 C CB -0.959 26.828 27.740 0.078 0.000 1.933 85 C HN 0.219 nan 8.230 nan 0.000 0.519 86 R N 0.749 121.233 120.500 -0.028 0.000 2.522 86 R HA 0.329 4.713 4.340 0.074 0.000 0.284 86 R C 1.373 177.650 176.300 -0.039 0.000 1.032 86 R CA 1.149 57.228 56.100 -0.034 0.000 1.049 86 R CB -0.082 30.183 30.300 -0.058 0.000 0.956 86 R HN 0.583 nan 8.270 nan 0.000 0.422 87 G N 1.222 110.016 108.800 -0.011 0.000 2.179 87 G HA2 -0.303 3.701 3.960 0.074 0.000 0.260 87 G HA3 -0.303 3.701 3.960 0.074 0.000 0.260 87 G C 0.290 175.207 174.900 0.029 0.000 0.977 87 G CA 0.310 45.411 45.100 0.000 0.000 0.641 87 G HN 0.614 nan 8.290 nan 0.000 0.533 88 V N -1.629 118.312 119.914 0.045 0.000 2.953 88 V HA 0.614 4.778 4.120 0.074 0.000 0.304 88 V C 1.354 177.498 176.094 0.083 0.000 1.073 88 V CA 0.582 62.934 62.300 0.086 0.000 1.064 88 V CB 1.053 32.947 31.823 0.117 0.000 1.047 88 V HN 0.149 nan 8.190 nan 0.000 0.478 89 N N 2.011 120.771 118.700 0.099 0.000 2.244 89 N HA 0.294 5.078 4.740 0.074 0.000 0.183 89 N C 0.384 175.955 175.510 0.103 0.000 1.016 89 N CA 1.564 54.669 53.050 0.093 0.000 0.866 89 N CB -0.057 38.487 38.487 0.095 0.000 0.980 89 N HN 1.120 nan 8.380 nan 0.000 0.430 90 A N -0.367 122.527 122.820 0.124 0.000 2.604 90 A HA 0.590 4.954 4.320 0.074 0.000 0.295 90 A C -1.551 176.108 177.584 0.125 0.000 1.067 90 A CA -0.651 51.472 52.037 0.144 0.000 0.683 90 A CB 1.033 20.176 19.000 0.238 0.000 1.281 90 A HN 0.017 nan 8.150 nan 0.000 0.407 91 I N 1.555 122.178 120.570 0.088 0.000 2.354 91 I HA 0.432 4.647 4.170 0.074 0.000 0.292 91 I C -0.673 175.438 176.117 -0.010 0.000 0.989 91 I CA -0.913 60.410 61.300 0.039 0.000 1.188 91 I CB 1.848 39.859 38.000 0.019 0.000 1.342 91 I HN 0.323 nan 8.210 nan 0.000 0.457 92 V N 7.008 126.898 119.914 -0.039 0.000 2.370 92 V HA 0.201 4.365 4.120 0.074 0.000 0.283 92 V C -0.852 175.153 176.094 -0.149 0.000 1.023 92 V CA -0.639 61.585 62.300 -0.127 0.000 0.857 92 V CB 1.185 32.926 31.823 -0.137 0.000 0.985 92 V HN 0.457 nan 8.190 nan 0.000 0.443 93 Y N 5.979 126.116 120.300 -0.271 0.000 2.417 93 Y HA 0.634 5.237 4.550 0.089 0.000 0.336 93 Y C -0.027 175.730 175.900 -0.239 0.000 0.961 93 Y CA -0.815 57.133 58.100 -0.254 0.000 1.215 93 Y CB 1.547 39.882 38.460 -0.209 0.000 1.120 93 Y HN 0.686 nan 8.280 nan 0.000 0.499 94 M N 6.918 126.157 119.600 -0.602 0.000 2.188 94 M HA 0.527 5.052 4.480 0.074 0.000 0.357 94 M C -1.643 174.433 176.300 -0.374 0.000 1.204 94 M CA -0.021 55.029 55.300 -0.417 0.000 1.095 94 M CB 0.244 32.630 32.600 -0.357 0.000 1.604 94 M HN 0.532 nan 8.290 nan 0.000 0.464 95 I N 3.055 123.519 120.570 -0.178 0.000 2.545 95 I HA 0.276 4.490 4.170 0.074 0.000 0.292 95 I C -0.677 175.417 176.117 -0.038 0.000 1.040 95 I CA -0.957 60.301 61.300 -0.069 0.000 1.068 95 I CB 1.997 40.009 38.000 0.020 0.000 1.251 95 I HN 0.506 nan 8.210 nan 0.000 0.424 96 D N 5.027 125.425 120.400 -0.003 0.000 2.383 96 D HA 0.210 4.895 4.640 0.074 0.000 0.245 96 D C 0.902 177.215 176.300 0.021 0.000 1.263 96 D CA 0.075 54.085 54.000 0.017 0.000 0.936 96 D CB 1.461 42.287 40.800 0.044 0.000 1.053 96 D HN 0.683 nan 8.370 nan 0.000 0.507 97 A N 3.524 126.351 122.820 0.013 0.000 2.121 97 A HA 0.031 4.395 4.320 0.074 0.000 0.218 97 A C 1.929 179.524 177.584 0.019 0.000 1.154 97 A CA 1.298 53.345 52.037 0.017 0.000 0.679 97 A CB -0.003 19.004 19.000 0.011 0.000 0.795 97 A HN 0.571 nan 8.150 nan 0.000 0.458 98 A N -1.027 121.803 122.820 0.017 0.000 2.178 98 A HA 0.102 4.466 4.320 0.074 0.000 0.211 98 A C 0.902 178.496 177.584 0.017 0.000 1.157 98 A CA 0.681 52.726 52.037 0.015 0.000 0.780 98 A CB -0.048 18.958 19.000 0.010 0.000 0.828 98 A HN 0.286 nan 8.150 nan 0.000 0.476 99 D N 0.266 120.681 120.400 0.025 0.000 2.564 99 D HA 0.208 4.892 4.640 0.074 0.000 0.226 99 D C 1.107 177.427 176.300 0.033 0.000 1.149 99 D CA -0.224 53.793 54.000 0.029 0.000 0.994 99 D CB 0.017 40.842 40.800 0.041 0.000 1.029 99 D HN 0.287 nan 8.370 nan 0.000 0.517 100 R N 0.978 121.494 120.500 0.026 0.000 2.152 100 R HA -0.092 4.292 4.340 0.074 0.000 0.232 100 R C 1.450 177.768 176.300 0.031 0.000 1.117 100 R CA 0.856 56.972 56.100 0.027 0.000 0.981 100 R CB 0.272 30.585 30.300 0.020 0.000 0.870 100 R HN 0.441 nan 8.270 nan 0.000 0.451 101 E N 0.643 120.861 120.200 0.029 0.000 2.204 101 E HA -0.154 4.241 4.350 0.074 0.000 0.195 101 E C 1.460 178.084 176.600 0.041 0.000 0.990 101 E CA 0.988 57.406 56.400 0.030 0.000 0.821 101 E CB 0.132 29.848 29.700 0.027 0.000 0.750 101 E HN 0.238 nan 8.360 nan 0.000 0.477 102 K N 0.192 120.623 120.400 0.051 0.000 2.393 102 K HA 0.052 4.417 4.320 0.074 0.000 0.193 102 K C 1.665 178.311 176.600 0.077 0.000 1.026 102 K CA -0.077 56.250 56.287 0.067 0.000 1.064 102 K CB 0.374 32.923 32.500 0.080 0.000 0.833 102 K HN 0.094 nan 8.250 nan 0.000 0.521 103 I N 1.716 122.327 120.570 0.067 0.000 2.226 103 I HA -0.277 3.938 4.170 0.074 0.000 0.245 103 I C 2.399 178.563 176.117 0.079 0.000 1.100 103 I CA 1.592 62.937 61.300 0.075 0.000 1.374 103 I CB -0.831 37.203 38.000 0.056 0.000 1.057 103 I HN 0.339 nan 8.210 nan 0.000 0.413 104 E N 1.172 121.407 120.200 0.058 0.000 2.058 104 E HA -0.235 4.159 4.350 0.074 0.000 0.194 104 E C 2.275 178.915 176.600 0.066 0.000 0.997 104 E CA 1.730 58.159 56.400 0.049 0.000 0.801 104 E CB 0.031 29.750 29.700 0.031 0.000 0.746 104 E HN 0.434 nan 8.360 nan 0.000 0.450 105 A N 0.356 123.222 122.820 0.076 0.000 1.898 105 A HA -0.150 4.215 4.320 0.074 0.000 0.216 105 A C 2.340 180.010 177.584 0.143 0.000 1.181 105 A CA 1.705 53.795 52.037 0.088 0.000 0.620 105 A CB -0.792 18.255 19.000 0.079 0.000 0.819 105 A HN 0.345 nan 8.150 nan 0.000 0.442 106 S N -0.648 115.156 115.700 0.173 0.000 2.356 106 S HA -0.212 4.302 4.470 0.074 0.000 0.223 106 S C 2.255 177.016 174.600 0.268 0.000 1.032 106 S CA 1.537 59.907 58.200 0.283 0.000 1.005 106 S CB -0.414 62.941 63.200 0.259 0.000 0.867 106 S HN 0.612 nan 8.310 nan 0.000 0.449 107 R N 0.815 121.419 120.500 0.174 0.000 2.080 107 R HA -0.121 4.263 4.340 0.074 0.000 0.236 107 R C 1.926 178.337 176.300 0.185 0.000 1.137 107 R CA 1.982 58.178 56.100 0.161 0.000 0.943 107 R CB -0.585 29.779 30.300 0.107 0.000 0.846 107 R HN 0.410 nan 8.270 nan 0.000 0.431 108 N N 0.731 119.506 118.700 0.125 0.000 2.069 108 N HA -0.159 4.625 4.740 0.074 0.000 0.191 108 N C 1.590 177.173 175.510 0.122 0.000 1.031 108 N CA 1.314 54.423 53.050 0.099 0.000 0.852 108 N CB -0.308 38.212 38.487 0.054 0.000 1.018 108 N HN 0.296 nan 8.380 nan 0.000 0.423 109 E N 0.628 120.922 120.200 0.157 0.000 2.150 109 E HA -0.106 4.289 4.350 0.074 0.000 0.193 109 E C 2.048 178.784 176.600 0.227 0.000 0.985 109 E CA 0.260 56.782 56.400 0.203 0.000 0.814 109 E CB -0.374 29.513 29.700 0.311 0.000 0.752 109 E HN 0.262 nan 8.360 nan 0.000 0.466 110 L N 0.922 122.159 121.223 0.022 0.000 2.027 110 L HA -0.130 4.255 4.340 0.074 0.000 0.206 110 L C 2.237 178.967 176.870 -0.232 0.000 1.074 110 L CA 1.823 56.419 54.840 -0.406 0.000 0.745 110 L CB -0.552 40.952 42.059 -0.925 0.000 0.898 110 L HN 0.135 nan 8.230 nan 0.000 0.433 111 H N -0.884 118.125 119.070 -0.102 0.000 2.387 111 H HA -0.132 4.468 4.556 0.074 0.000 0.299 111 H C 2.003 177.321 175.328 -0.016 0.000 1.090 111 H CA 1.627 57.641 56.048 -0.057 0.000 1.332 111 H CB -0.150 29.585 29.762 -0.044 0.000 1.386 111 H HN 0.463 nan 8.280 nan 0.000 0.516 112 N N 0.945 119.712 118.700 0.112 0.000 2.166 112 N HA -0.135 4.650 4.740 0.074 0.000 0.186 112 N C 1.979 177.534 175.510 0.075 0.000 1.019 112 N CA 0.634 53.729 53.050 0.075 0.000 0.856 112 N CB -0.181 38.336 38.487 0.050 0.000 0.993 112 N HN 0.136 nan 8.380 nan 0.000 0.426 113 L N 0.401 121.690 121.223 0.110 0.000 2.017 113 L HA 0.050 4.434 4.340 0.074 0.000 0.208 113 L C 1.736 178.646 176.870 0.067 0.000 1.073 113 L CA 1.529 56.458 54.840 0.148 0.000 0.745 113 L CB -0.488 41.739 42.059 0.280 0.000 0.894 113 L HN 0.281 nan 8.230 nan 0.000 0.432 114 L N -0.725 120.498 121.223 0.000 0.000 2.552 114 L HA -0.066 4.318 4.340 0.074 0.000 0.227 114 L C 1.413 178.283 176.870 0.000 0.000 1.146 114 L CA 0.263 55.086 54.840 -0.028 0.000 0.858 114 L CB -0.650 41.342 42.059 -0.113 0.000 0.969 114 L HN 0.247 nan 8.230 nan 0.000 0.451 115 D N -0.058 120.356 120.400 0.022 0.000 2.347 115 D HA -0.030 4.654 4.640 0.074 0.000 0.215 115 D C 0.655 176.971 176.300 0.027 0.000 0.976 115 D CA 0.637 54.655 54.000 0.029 0.000 0.884 115 D CB 0.183 41.007 40.800 0.040 0.000 0.915 115 D HN 0.058 nan 8.370 nan 0.000 0.526 116 K N 2.147 122.566 120.400 0.032 0.000 2.363 116 K HA 0.073 4.437 4.320 0.074 0.000 0.289 116 K C -1.610 175.003 176.600 0.023 0.000 1.063 116 K CA -1.361 54.944 56.287 0.030 0.000 0.967 116 K CB 0.945 33.471 32.500 0.043 0.000 0.987 116 K HN 0.017 nan 8.250 nan 0.000 0.473 117 P HA -0.195 nan 4.420 nan 0.000 0.217 117 P C 0.838 178.145 177.300 0.011 0.000 1.148 117 P CA 1.321 64.428 63.100 0.012 0.000 0.828 117 P CB 0.336 32.041 31.700 0.009 0.000 0.783 118 Q N -0.819 118.987 119.800 0.011 0.000 2.364 118 Q HA 0.012 4.396 4.340 0.074 0.000 0.207 118 Q C 1.772 177.779 176.000 0.011 0.000 0.970 118 Q CA 0.632 56.440 55.803 0.008 0.000 0.888 118 Q CB -0.305 28.434 28.738 0.002 0.000 0.951 118 Q HN 0.372 nan 8.270 nan 0.000 0.469 119 L N 0.926 122.160 121.223 0.019 0.000 2.611 119 L HA 0.070 4.454 4.340 0.074 0.000 0.229 119 L C 0.635 177.515 176.870 0.018 0.000 1.137 119 L CA -0.377 54.476 54.840 0.022 0.000 0.901 119 L CB -0.174 41.904 42.059 0.032 0.000 1.098 119 L HN 0.147 nan 8.230 nan 0.000 0.456 120 Q N 1.538 121.347 119.800 0.015 0.000 2.308 120 Q HA 0.087 4.471 4.340 0.074 0.000 0.313 120 Q C 1.232 177.242 176.000 0.017 0.000 1.075 120 Q CA 1.391 57.202 55.803 0.013 0.000 0.995 120 Q CB 0.396 29.141 28.738 0.012 0.000 1.107 120 Q HN 0.393 nan 8.270 nan 0.000 0.380 121 G N 3.722 112.533 108.800 0.019 0.000 2.179 121 G HA2 -0.283 3.721 3.960 0.074 0.000 0.260 121 G HA3 -0.283 3.721 3.960 0.074 0.000 0.260 121 G C 0.160 175.082 174.900 0.037 0.000 0.977 121 G CA 0.103 45.218 45.100 0.026 0.000 0.641 121 G HN 0.696 nan 8.290 nan 0.000 0.533 122 I N 2.785 123.376 120.570 0.035 0.000 2.598 122 I HA 0.193 4.408 4.170 0.074 0.000 0.284 122 I C -1.612 174.541 176.117 0.060 0.000 1.140 122 I CA -1.741 59.588 61.300 0.048 0.000 1.420 122 I CB 0.696 38.722 38.000 0.044 0.000 1.387 122 I HN -0.076 nan 8.210 nan 0.000 0.553 123 P HA 0.118 nan 4.420 nan 0.000 0.269 123 P C -0.801 176.584 177.300 0.141 0.000 1.209 123 P CA -0.061 63.117 63.100 0.131 0.000 0.776 123 P CB 0.756 32.508 31.700 0.086 0.000 0.876 124 V N 3.724 123.691 119.914 0.088 0.000 2.588 124 V HA 0.361 4.526 4.120 0.074 0.000 0.304 124 V C -0.417 175.498 176.094 -0.299 0.000 1.042 124 V CA -0.669 61.594 62.300 -0.060 0.000 0.877 124 V CB 1.914 33.676 31.823 -0.102 0.000 0.996 124 V HN 0.329 nan 8.190 nan 0.000 0.425 125 L N 6.318 127.252 121.223 -0.481 0.000 2.298 125 L HA 0.679 5.064 4.340 0.074 0.000 0.284 125 L C -0.568 176.014 176.870 -0.480 0.000 1.013 125 L CA -0.005 54.325 54.840 -0.849 0.000 0.824 125 L CB 1.618 42.928 42.059 -1.249 0.000 1.221 125 L HN 0.441 nan 8.230 nan 0.000 0.418 126 V N 6.736 126.399 119.914 -0.420 0.000 2.407 126 V HA 0.427 4.591 4.120 0.074 0.000 0.278 126 V C -0.000 175.951 176.094 -0.238 0.000 1.037 126 V CA -0.434 61.735 62.300 -0.218 0.000 0.900 126 V CB 1.387 33.123 31.823 -0.145 0.000 0.983 126 V HN 0.586 nan 8.190 nan 0.000 0.459 127 L N 4.548 125.656 121.223 -0.193 0.000 2.319 127 L HA 0.595 4.979 4.340 0.074 0.000 0.281 127 L C 0.802 177.606 176.870 -0.111 0.000 1.005 127 L CA -0.451 54.280 54.840 -0.181 0.000 0.828 127 L CB 1.698 43.579 42.059 -0.297 0.000 1.227 127 L HN 0.743 nan 8.230 nan 0.000 0.415 128 G N 1.759 110.525 108.800 -0.056 0.000 2.807 128 G HA2 0.105 4.110 3.960 0.074 0.000 0.316 128 G HA3 0.105 4.110 3.960 0.074 0.000 0.316 128 G C -0.118 174.769 174.900 -0.023 0.000 0.900 128 G CA -0.273 44.812 45.100 -0.025 0.000 1.499 128 G HN 0.572 nan 8.290 nan 0.000 0.484 129 N N 1.218 119.895 118.700 -0.039 0.000 2.381 129 N HA 0.182 4.967 4.740 0.074 0.000 0.254 129 N C 0.846 176.355 175.510 -0.002 0.000 1.264 129 N CA -0.224 52.810 53.050 -0.026 0.000 0.942 129 N CB 0.336 38.796 38.487 -0.044 0.000 1.190 129 N HN 0.481 nan 8.380 nan 0.000 0.495 130 K N -0.586 119.820 120.400 0.009 0.000 3.251 130 K HA -0.232 4.133 4.320 0.074 0.000 0.282 130 K C 0.736 177.343 176.600 0.011 0.000 1.201 130 K CA 0.530 56.825 56.287 0.013 0.000 0.827 130 K CB -1.260 31.248 32.500 0.014 0.000 1.286 130 K HN 0.614 nan 8.250 nan 0.000 0.503 131 R N 2.118 122.625 120.500 0.011 0.000 2.211 131 R HA -0.173 4.211 4.340 0.074 0.000 0.240 131 R C 1.627 177.932 176.300 0.009 0.000 1.144 131 R CA 2.301 58.407 56.100 0.010 0.000 0.992 131 R CB -0.098 30.209 30.300 0.011 0.000 0.869 131 R HN 0.496 nan 8.270 nan 0.000 0.462 132 D N -0.006 120.400 120.400 0.010 0.000 2.312 132 D HA -0.125 4.559 4.640 0.074 0.000 0.211 132 D C 0.627 176.931 176.300 0.006 0.000 0.964 132 D CA 0.409 54.414 54.000 0.008 0.000 0.877 132 D CB -0.057 40.748 40.800 0.009 0.000 0.924 132 D HN 0.261 nan 8.370 nan 0.000 0.515 133 L N 1.655 122.882 121.223 0.006 0.000 2.395 133 L HA 0.274 4.659 4.340 0.074 0.000 0.269 133 L C -1.988 174.884 176.870 0.004 0.000 1.133 133 L CA -2.024 52.819 54.840 0.005 0.000 0.812 133 L CB 0.674 42.735 42.059 0.004 0.000 1.125 133 L HN -0.196 nan 8.230 nan 0.000 0.452 134 P HA -0.042 nan 4.420 nan 0.000 0.266 134 P C 0.078 177.381 177.300 0.004 0.000 1.195 134 P CA 0.267 63.368 63.100 0.003 0.000 0.768 134 P CB 0.459 32.160 31.700 0.001 0.000 0.838 135 N N -0.792 117.912 118.700 0.005 0.000 2.979 135 N HA -0.172 4.613 4.740 0.074 0.000 0.234 135 N C -0.206 175.309 175.510 0.009 0.000 0.938 135 N CA 0.293 53.347 53.050 0.007 0.000 0.961 135 N CB -0.976 37.514 38.487 0.006 0.000 1.089 135 N HN 0.642 nan 8.380 nan 0.000 0.576 136 A N 1.395 124.220 122.820 0.009 0.000 2.520 136 A HA 0.349 4.713 4.320 0.074 0.000 0.245 136 A C 0.703 178.294 177.584 0.012 0.000 1.072 136 A CA 0.156 52.199 52.037 0.011 0.000 0.761 136 A CB 0.224 19.230 19.000 0.010 0.000 1.004 136 A HN 0.320 nan 8.150 nan 0.000 0.499 137 L N 2.657 123.889 121.223 0.014 0.000 2.456 137 L HA 0.166 4.550 4.340 0.074 0.000 0.272 137 L C 0.697 177.576 176.870 0.015 0.000 1.189 137 L CA -0.449 54.400 54.840 0.015 0.000 0.846 137 L CB 0.302 42.372 42.059 0.018 0.000 1.111 137 L HN 0.920 nan 8.230 nan 0.000 0.475 138 D N 0.767 121.177 120.400 0.015 0.000 2.478 138 D HA 0.079 4.764 4.640 0.074 0.000 0.269 138 D C 0.674 176.986 176.300 0.020 0.000 1.232 138 D CA -0.496 53.514 54.000 0.017 0.000 1.059 138 D CB 0.585 41.395 40.800 0.017 0.000 1.104 138 D HN 0.461 nan 8.370 nan 0.000 0.566 139 E N -0.614 119.601 120.200 0.026 0.000 2.051 139 E HA -0.155 4.239 4.350 0.074 0.000 0.192 139 E C 1.848 178.460 176.600 0.020 0.000 0.991 139 E CA 1.317 57.734 56.400 0.028 0.000 0.799 139 E CB -0.031 29.698 29.700 0.050 0.000 0.748 139 E HN 0.386 nan 8.360 nan 0.000 0.449 140 K N 0.452 120.864 120.400 0.021 0.000 2.032 140 K HA -0.224 4.141 4.320 0.074 0.000 0.209 140 K C 2.299 178.908 176.600 0.015 0.000 1.048 140 K CA 1.598 57.895 56.287 0.017 0.000 0.927 140 K CB -0.128 32.382 32.500 0.017 0.000 0.712 140 K HN 0.179 nan 8.250 nan 0.000 0.441 141 Q N 0.509 120.318 119.800 0.015 0.000 2.119 141 Q HA -0.102 4.282 4.340 0.074 0.000 0.201 141 Q C 2.228 178.239 176.000 0.017 0.000 0.972 141 Q CA 1.067 56.879 55.803 0.015 0.000 0.847 141 Q CB -0.068 28.679 28.738 0.015 0.000 0.903 141 Q HN 0.284 nan 8.270 nan 0.000 0.433 142 L N 0.171 121.404 121.223 0.017 0.000 2.017 142 L HA -0.209 4.176 4.340 0.074 0.000 0.208 142 L C 2.294 179.173 176.870 0.014 0.000 1.073 142 L CA 1.029 55.879 54.840 0.017 0.000 0.745 142 L CB -0.397 41.669 42.059 0.011 0.000 0.894 142 L HN 0.239 nan 8.230 nan 0.000 0.432 143 I N -0.178 120.396 120.570 0.007 0.000 2.163 143 I HA -0.336 3.879 4.170 0.074 0.000 0.243 143 I C 2.664 178.791 176.117 0.016 0.000 1.085 143 I CA 1.664 62.967 61.300 0.004 0.000 1.347 143 I CB -0.244 37.757 38.000 0.001 0.000 1.044 143 I HN 0.335 nan 8.210 nan 0.000 0.408 144 E N 1.234 121.443 120.200 0.016 0.000 2.047 144 E HA -0.227 4.168 4.350 0.074 0.000 0.191 144 E C 2.156 178.767 176.600 0.018 0.000 0.987 144 E CA 1.265 57.674 56.400 0.016 0.000 0.799 144 E CB 0.096 29.803 29.700 0.012 0.000 0.752 144 E HN 0.346 nan 8.360 nan 0.000 0.449 145 K N -0.425 119.988 120.400 0.021 0.000 2.217 145 K HA -0.008 4.356 4.320 0.074 0.000 0.202 145 K C 1.806 178.428 176.600 0.036 0.000 1.051 145 K CA 0.806 57.107 56.287 0.023 0.000 0.952 145 K CB 0.098 32.614 32.500 0.025 0.000 0.736 145 K HN 0.259 nan 8.250 nan 0.000 0.453 146 M N 0.662 120.292 119.600 0.050 0.000 2.618 146 M HA -0.007 4.517 4.480 0.074 0.000 0.240 146 M C 0.194 176.589 176.300 0.159 0.000 1.123 146 M CA 0.418 55.770 55.300 0.087 0.000 1.060 146 M CB -0.924 31.711 32.600 0.059 0.000 1.535 146 M HN 0.126 nan 8.290 nan 0.000 0.507 147 N N 1.369 120.123 118.700 0.090 0.000 2.727 147 N HA -0.186 4.599 4.740 0.074 0.000 0.249 147 N C 0.348 175.962 175.510 0.174 0.000 1.048 147 N CA 0.265 53.368 53.050 0.089 0.000 0.714 147 N CB -1.370 37.099 38.487 -0.029 0.000 0.959 147 N HN 0.442 nan 8.380 nan 0.000 0.544 148 L N -1.124 120.152 121.223 0.088 0.000 2.191 148 L HA -0.114 4.271 4.340 0.074 0.000 0.212 148 L C 1.978 178.864 176.870 0.026 0.000 1.103 148 L CA 1.363 56.216 54.840 0.023 0.000 0.769 148 L CB -0.416 41.624 42.059 -0.031 0.000 0.908 148 L HN 0.252 nan 8.230 nan 0.000 0.438 149 S N 0.143 115.864 115.700 0.036 0.000 2.447 149 S HA -0.079 4.436 4.470 0.074 0.000 0.233 149 S C 2.112 176.735 174.600 0.038 0.000 1.006 149 S CA 0.974 59.190 58.200 0.027 0.000 0.957 149 S CB -0.097 63.116 63.200 0.021 0.000 0.773 149 S HN 0.499 nan 8.310 nan 0.000 0.507 150 A N 0.847 123.709 122.820 0.070 0.000 2.119 150 A HA 0.187 4.551 4.320 0.074 0.000 0.217 150 A C 0.873 178.505 177.584 0.079 0.000 1.153 150 A CA 0.401 52.486 52.037 0.080 0.000 0.692 150 A CB -0.388 18.673 19.000 0.101 0.000 0.799 150 A HN 0.462 nan 8.150 nan 0.000 0.458 151 I N 1.006 121.610 120.570 0.057 0.000 2.347 151 I HA 0.006 4.220 4.170 0.074 0.000 0.294 151 I C 1.263 177.382 176.117 0.003 0.000 1.090 151 I CA -0.040 61.262 61.300 0.003 0.000 1.314 151 I CB 1.050 38.999 38.000 -0.085 0.000 1.423 151 I HN 0.541 nan 8.210 nan 0.000 0.503 152 Q N 3.113 122.920 119.800 0.011 0.000 2.350 152 Q HA -0.016 4.369 4.340 0.074 0.000 0.225 152 Q C 0.939 176.947 176.000 0.013 0.000 0.878 152 Q CA 0.092 55.903 55.803 0.014 0.000 0.935 152 Q CB 0.052 28.801 28.738 0.018 0.000 1.099 152 Q HN 0.694 nan 8.270 nan 0.000 0.527 153 D N 1.614 122.020 120.400 0.009 0.000 2.349 153 D HA -0.058 4.627 4.640 0.074 0.000 0.224 153 D C 0.426 176.736 176.300 0.017 0.000 1.029 153 D CA 0.135 54.142 54.000 0.012 0.000 0.879 153 D CB 0.301 41.107 40.800 0.010 0.000 0.906 153 D HN 0.366 nan 8.370 nan 0.000 0.528 154 R N -1.273 119.238 120.500 0.018 0.000 2.734 154 R HA 0.346 4.731 4.340 0.074 0.000 0.271 154 R C -1.122 175.205 176.300 0.045 0.000 1.021 154 R CA -1.026 55.093 56.100 0.031 0.000 0.893 154 R CB 0.602 30.916 30.300 0.022 0.000 1.244 154 R HN -0.012 nan 8.270 nan 0.000 0.464 155 E N 1.914 122.162 120.200 0.080 0.000 2.324 155 E HA 0.235 4.630 4.350 0.074 0.000 0.271 155 E C -1.023 175.648 176.600 0.117 0.000 1.028 155 E CA -0.350 56.124 56.400 0.123 0.000 0.890 155 E CB 0.769 30.587 29.700 0.197 0.000 1.004 155 E HN 0.471 nan 8.360 nan 0.000 0.431 156 I N 4.958 125.572 120.570 0.073 0.000 2.582 156 I HA 0.380 4.594 4.170 0.074 0.000 0.292 156 I C -1.497 174.578 176.117 -0.070 0.000 1.066 156 I CA -0.625 60.663 61.300 -0.020 0.000 1.053 156 I CB 1.411 39.368 38.000 -0.072 0.000 1.241 156 I HN 0.737 nan 8.210 nan 0.000 0.421 157 C N 6.764 125.905 119.300 -0.265 0.000 2.802 157 C HA 0.822 5.326 4.460 0.074 0.000 0.307 157 C C -0.982 173.667 174.990 -0.568 0.000 1.222 157 C CA -0.501 58.252 59.018 -0.442 0.000 1.580 157 C CB 0.917 28.200 27.740 -0.762 0.000 2.119 157 C HN 0.931 nan 8.230 nan 0.000 0.479 158 C N 5.620 124.618 119.300 -0.502 0.000 2.446 158 C HA 0.816 5.320 4.460 0.074 0.000 0.329 158 C C -1.873 172.965 174.990 -0.253 0.000 1.166 158 C CA -0.321 58.478 59.018 -0.365 0.000 1.341 158 C CB -0.007 27.633 27.740 -0.166 0.000 1.970 158 C HN 0.852 nan 8.230 nan 0.000 0.452 159 Y N 2.726 122.931 120.300 -0.159 0.000 2.485 159 Y HA 0.592 5.184 4.550 0.070 0.000 0.345 159 Y C 0.499 176.348 175.900 -0.085 0.000 0.998 159 Y CA -0.788 57.247 58.100 -0.107 0.000 1.059 159 Y CB 1.895 40.288 38.460 -0.112 0.000 1.234 159 Y HN 0.643 nan 8.280 nan 0.000 0.461 160 S N 4.442 120.216 115.700 0.123 0.000 2.475 160 S HA 0.793 5.308 4.470 0.074 0.000 0.281 160 S C -0.599 174.023 174.600 0.036 0.000 1.198 160 S CA -0.406 57.824 58.200 0.050 0.000 1.063 160 S CB -0.543 62.677 63.200 0.034 0.000 0.972 160 S HN 0.606 nan 8.310 nan 0.000 0.486 161 I N 1.345 121.929 120.570 0.023 0.000 3.095 161 I HA 0.757 4.971 4.170 0.074 0.000 0.310 161 I C -0.856 175.276 176.117 0.025 0.000 1.196 161 I CA -0.818 60.497 61.300 0.026 0.000 0.985 161 I CB 2.173 40.197 38.000 0.040 0.000 1.250 161 I HN 0.515 nan 8.210 nan 0.000 0.446 162 S N 2.402 118.123 115.700 0.035 0.000 2.707 162 S HA 0.380 4.894 4.470 0.074 0.000 0.312 162 S C 0.490 175.125 174.600 0.059 0.000 1.116 162 S CA -0.667 57.556 58.200 0.037 0.000 1.078 162 S CB 1.033 64.248 63.200 0.024 0.000 0.997 162 S HN 0.831 nan 8.310 nan 0.000 0.477 163 C N 4.624 123.971 119.300 0.079 0.000 2.425 163 C HA -0.025 4.480 4.460 0.074 0.000 0.277 163 C C 2.687 177.708 174.990 0.053 0.000 1.280 163 C CA 0.839 59.915 59.018 0.096 0.000 1.744 163 C CB -1.002 26.813 27.740 0.124 0.000 1.989 163 C HN 0.989 nan 8.230 nan 0.000 0.491 164 K N 1.043 121.467 120.400 0.039 0.000 2.026 164 K HA -0.155 4.210 4.320 0.074 0.000 0.208 164 K C 1.484 178.095 176.600 0.018 0.000 1.048 164 K CA 1.523 57.825 56.287 0.024 0.000 0.929 164 K CB -0.120 32.392 32.500 0.019 0.000 0.713 164 K HN 0.558 nan 8.250 nan 0.000 0.439 165 E N 0.181 120.392 120.200 0.019 0.000 2.476 165 E HA 0.017 4.412 4.350 0.074 0.000 0.196 165 E C -0.646 175.962 176.600 0.014 0.000 1.029 165 E CA -0.129 56.279 56.400 0.013 0.000 0.896 165 E CB 0.611 30.317 29.700 0.010 0.000 1.012 165 E HN 0.106 nan 8.360 nan 0.000 0.475 166 K N 1.749 122.162 120.400 0.022 0.000 3.156 166 K HA -0.187 4.177 4.320 0.074 0.000 0.266 166 K C -0.832 175.781 176.600 0.021 0.000 0.966 166 K CA 0.599 56.901 56.287 0.024 0.000 0.719 166 K CB -1.243 31.263 32.500 0.010 0.000 1.333 166 K HN 0.156 nan 8.250 nan 0.000 0.468 167 D N 0.537 120.951 120.400 0.024 0.000 2.232 167 D HA 0.333 5.018 4.640 0.074 0.000 0.242 167 D C 0.211 176.519 176.300 0.012 0.000 1.093 167 D CA -0.219 53.788 54.000 0.012 0.000 0.845 167 D CB 0.299 41.104 40.800 0.008 0.000 1.124 167 D HN 0.335 nan 8.370 nan 0.000 0.467 168 N N 2.529 121.222 118.700 -0.011 0.000 2.741 168 N HA -0.193 4.592 4.740 0.074 0.000 0.251 168 N C 0.930 176.443 175.510 0.005 0.000 1.112 168 N CA -0.032 52.992 53.050 -0.044 0.000 0.750 168 N CB -0.274 38.167 38.487 -0.077 0.000 1.119 168 N HN 0.446 nan 8.380 nan 0.000 0.561 169 I N 0.646 121.246 120.570 0.050 0.000 2.315 169 I HA -0.161 4.053 4.170 0.074 0.000 0.248 169 I C 1.983 178.155 176.117 0.091 0.000 1.117 169 I CA 1.515 62.881 61.300 0.111 0.000 1.404 169 I CB -0.829 37.224 38.000 0.089 0.000 1.071 169 I HN 0.173 nan 8.210 nan 0.000 0.419 170 D N 1.290 121.714 120.400 0.040 0.000 2.097 170 D HA -0.168 4.517 4.640 0.074 0.000 0.195 170 D C 2.209 178.540 176.300 0.051 0.000 0.989 170 D CA 1.482 55.504 54.000 0.038 0.000 0.827 170 D CB -0.289 40.519 40.800 0.013 0.000 0.966 170 D HN 0.520 nan 8.370 nan 0.000 0.456 171 I N -0.897 119.667 120.570 -0.010 0.000 2.394 171 I HA -0.162 4.053 4.170 0.074 0.000 0.251 171 I C 2.035 178.237 176.117 0.140 0.000 1.136 171 I CA 1.115 62.391 61.300 -0.039 0.000 1.425 171 I CB -0.819 36.989 38.000 -0.321 0.000 1.079 171 I HN -0.217 nan 8.210 nan 0.000 0.425 172 T N 1.876 116.539 114.554 0.181 0.000 2.674 172 T HA -0.107 4.287 4.350 0.074 0.000 0.265 172 T C 1.871 176.805 174.700 0.389 0.000 1.039 172 T CA 1.669 63.997 62.100 0.380 0.000 1.150 172 T CB -0.355 68.714 68.868 0.335 0.000 0.864 172 T HN 0.185 nan 8.240 nan 0.000 0.427 173 L N 1.250 122.642 121.223 0.281 0.000 2.042 173 L HA -0.102 4.283 4.340 0.074 0.000 0.210 173 L C 2.674 179.683 176.870 0.231 0.000 1.076 173 L CA 1.696 56.672 54.840 0.227 0.000 0.749 173 L CB -1.042 41.094 42.059 0.127 0.000 0.893 173 L HN 0.342 nan 8.230 nan 0.000 0.432 174 Q N -1.870 118.061 119.800 0.217 0.000 2.061 174 Q HA -0.297 4.088 4.340 0.074 0.000 0.204 174 Q C 2.306 178.473 176.000 0.279 0.000 0.984 174 Q CA 2.299 58.220 55.803 0.197 0.000 0.846 174 Q CB -0.503 28.328 28.738 0.155 0.000 0.902 174 Q HN 0.578 nan 8.270 nan 0.000 0.421 175 W N 0.825 122.255 121.300 0.215 0.000 2.355 175 W HA -0.188 4.518 4.660 0.078 0.000 0.309 175 W C 1.699 178.391 176.519 0.287 0.000 1.206 175 W CA 1.484 58.989 57.345 0.266 0.000 1.284 175 W CB -0.230 29.398 29.460 0.281 0.000 1.145 175 W HN 0.156 nan 8.180 nan 0.000 0.502 176 L N 0.156 121.742 121.223 0.606 0.000 1.970 176 L HA -0.284 4.101 4.340 0.074 0.000 0.212 176 L C 2.456 179.441 176.870 0.191 0.000 1.071 176 L CA 1.802 56.894 54.840 0.421 0.000 0.751 176 L CB -1.084 41.201 42.059 0.377 0.000 0.889 176 L HN -0.000 nan 8.230 nan 0.000 0.432 177 I N -0.530 120.131 120.570 0.151 0.000 2.248 177 I HA -0.361 3.854 4.170 0.074 0.000 0.248 177 I C 2.478 178.592 176.117 -0.004 0.000 1.107 177 I CA 1.396 62.737 61.300 0.068 0.000 1.373 177 I CB -0.234 37.804 38.000 0.065 0.000 1.055 177 I HN 0.377 nan 8.210 nan 0.000 0.418 178 Q N -0.674 119.098 119.800 -0.047 0.000 2.437 178 Q HA -0.160 4.224 4.340 0.074 0.000 0.210 178 Q C 0.746 176.486 176.000 -0.434 0.000 0.972 178 Q CA 0.858 56.531 55.803 -0.216 0.000 0.903 178 Q CB 0.012 28.592 28.738 -0.262 0.000 0.967 178 Q HN 0.621 nan 8.270 nan 0.000 0.486 179 H N -1.591 117.307 119.070 -0.287 0.000 2.487 179 H HA 0.107 4.708 4.556 0.076 0.000 0.290 179 H C 1.383 176.636 175.328 -0.124 0.000 1.081 179 H CA 0.176 56.058 56.048 -0.276 0.000 1.116 179 H CB 0.544 30.038 29.762 -0.447 0.000 1.560 179 H HN 0.174 nan 8.280 nan 0.000 0.548 180 S N 0.321 116.008 115.700 -0.021 0.000 2.515 180 S HA -0.047 4.467 4.470 0.074 0.000 0.231 180 S C 0.559 175.151 174.600 -0.012 0.000 0.987 180 S CA -0.249 57.954 58.200 0.004 0.000 0.936 180 S CB 0.234 63.435 63.200 0.002 0.000 0.766 180 S HN 0.295 nan 8.310 nan 0.000 0.528 181 K N 0.000 120.371 120.400 -0.048 0.000 2.780 181 K HA 0.000 4.365 4.320 0.074 0.000 0.191 181 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 181 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543