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 1fm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETEAT SVIPAARMFK AFILDGDKLV PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKINFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP VGDTLEKISN DATA SEQUENCE EIKIVATPDG GCVLKISNKY HTKGNHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.994 3.960 0.056 0.000 0.244 1 G C 0.000 174.815 174.900 -0.142 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 V N 0.324 120.062 119.914 -0.293 0.000 2.656 2 V HA 0.671 4.825 4.120 0.056 0.000 0.307 2 V C -1.327 174.545 176.094 -0.369 0.000 1.051 2 V CA -0.526 61.587 62.300 -0.311 0.000 0.893 2 V CB 1.584 33.166 31.823 -0.402 0.000 0.999 2 V HN 0.533 nan 8.190 nan 0.000 0.426 3 F N 3.218 123.147 119.950 -0.036 0.000 2.444 3 F HA 0.523 5.081 4.527 0.052 0.000 0.342 3 F C 0.569 176.341 175.800 -0.047 0.000 1.121 3 F CA -0.520 57.450 58.000 -0.050 0.000 0.997 3 F CB 1.536 40.593 39.000 0.094 0.000 1.130 3 F HN 0.401 nan 8.300 nan 0.000 0.454 4 N N 3.992 122.631 118.700 -0.102 0.000 2.424 4 N HA 0.288 5.062 4.740 0.056 0.000 0.271 4 N C -1.525 173.827 175.510 -0.262 0.000 0.985 4 N CA -0.468 52.528 53.050 -0.091 0.000 0.921 4 N CB 1.615 40.045 38.487 -0.095 0.000 1.149 4 N HN 0.480 nan 8.380 nan 0.000 0.492 5 Y N 0.413 120.816 120.300 0.172 0.000 2.425 5 Y HA 0.356 4.936 4.550 0.050 0.000 0.344 5 Y C 0.191 176.157 175.900 0.109 0.000 0.969 5 Y CA -0.660 57.532 58.100 0.153 0.000 1.052 5 Y CB 1.986 40.578 38.460 0.221 0.000 1.215 5 Y HN 0.312 nan 8.280 nan 0.000 0.451 6 E N 0.927 121.271 120.200 0.239 0.000 2.317 6 E HA 0.649 5.032 4.350 0.056 0.000 0.270 6 E C -1.160 175.530 176.600 0.149 0.000 0.885 6 E CA -0.936 55.559 56.400 0.158 0.000 0.760 6 E CB 2.941 32.702 29.700 0.101 0.000 1.227 6 E HN 0.525 nan 8.360 nan 0.000 0.434 7 T N 0.871 115.500 114.554 0.126 0.000 2.792 7 T HA 0.358 4.742 4.350 0.056 0.000 0.303 7 T C -1.739 173.019 174.700 0.096 0.000 1.310 7 T CA -0.559 61.606 62.100 0.107 0.000 1.007 7 T CB 1.578 70.512 68.868 0.109 0.000 1.335 7 T HN 0.433 nan 8.240 nan 0.000 0.504 8 E N 0.157 120.406 120.200 0.081 0.000 2.343 8 E HA 0.714 5.098 4.350 0.056 0.000 0.270 8 E C -1.340 175.300 176.600 0.066 0.000 0.895 8 E CA -1.250 55.195 56.400 0.075 0.000 0.767 8 E CB 2.325 32.063 29.700 0.062 0.000 1.248 8 E HN 0.767 nan 8.360 nan 0.000 0.440 9 A N 1.048 123.906 122.820 0.063 0.000 2.486 9 A HA 0.667 5.021 4.320 0.056 0.000 0.300 9 A C -0.537 177.064 177.584 0.029 0.000 1.048 9 A CA -0.714 51.349 52.037 0.043 0.000 0.696 9 A CB 1.617 20.645 19.000 0.046 0.000 1.278 9 A HN 0.546 nan 8.150 nan 0.000 0.405 10 T N -1.112 113.449 114.554 0.013 0.000 2.925 10 T HA 0.808 5.192 4.350 0.056 0.000 0.285 10 T C -0.059 174.631 174.700 -0.015 0.000 1.021 10 T CA -0.423 61.681 62.100 0.005 0.000 1.042 10 T CB 1.595 70.468 68.868 0.008 0.000 1.037 10 T HN 1.400 nan 8.240 nan 0.000 0.481 11 S N 0.168 115.856 115.700 -0.020 0.000 2.564 11 S HA 0.460 4.964 4.470 0.056 0.000 0.274 11 S C 0.850 175.436 174.600 -0.025 0.000 1.124 11 S CA -0.311 57.867 58.200 -0.037 0.000 0.869 11 S CB 1.559 64.720 63.200 -0.064 0.000 1.105 11 S HN 1.238 nan 8.310 nan 0.000 0.472 12 V N 1.599 121.497 119.914 -0.026 0.000 3.541 12 V HA 0.430 4.584 4.120 0.056 0.000 0.267 12 V C 0.534 176.618 176.094 -0.017 0.000 1.213 12 V CA 0.177 62.467 62.300 -0.017 0.000 1.149 12 V CB -0.627 31.188 31.823 -0.015 0.000 0.822 12 V HN 0.652 nan 8.190 nan 0.000 0.462 13 I N 1.590 122.145 120.570 -0.026 0.000 2.472 13 I HA 0.445 4.649 4.170 0.056 0.000 0.290 13 I C -2.338 173.763 176.117 -0.027 0.000 1.016 13 I CA -2.671 58.615 61.300 -0.023 0.000 1.348 13 I CB 0.681 38.663 38.000 -0.029 0.000 1.417 13 I HN 0.098 nan 8.210 nan 0.000 0.521 14 P HA 0.079 nan 4.420 nan 0.000 0.269 14 P C 0.410 177.661 177.300 -0.081 0.000 1.209 14 P CA 0.013 63.094 63.100 -0.031 0.000 0.776 14 P CB 0.718 32.410 31.700 -0.014 0.000 0.876 15 A N 3.768 126.520 122.820 -0.113 0.000 1.892 15 A HA -0.256 4.098 4.320 0.056 0.000 0.218 15 A C 2.139 179.379 177.584 -0.573 0.000 1.188 15 A CA 2.548 54.428 52.037 -0.262 0.000 0.631 15 A CB -1.782 17.098 19.000 -0.201 0.000 0.822 15 A HN 0.558 nan 8.150 nan 0.000 0.447 16 A N -0.937 121.526 122.820 -0.594 0.000 1.933 16 A HA -0.163 4.191 4.320 0.056 0.000 0.218 16 A C 2.279 179.742 177.584 -0.202 0.000 1.175 16 A CA 1.749 53.424 52.037 -0.603 0.000 0.628 16 A CB -0.464 18.477 19.000 -0.097 0.000 0.814 16 A HN 0.555 nan 8.150 nan 0.000 0.444 17 R N -1.653 118.785 120.500 -0.104 0.000 2.073 17 R HA -0.101 4.273 4.340 0.056 0.000 0.229 17 R C 2.149 178.417 176.300 -0.053 0.000 1.120 17 R CA 1.733 57.824 56.100 -0.016 0.000 0.967 17 R CB -0.267 30.046 30.300 0.021 0.000 0.862 17 R HN 0.485 nan 8.270 nan 0.000 0.436 18 M N -0.177 119.377 119.600 -0.077 0.000 2.132 18 M HA -0.120 4.394 4.480 0.056 0.000 0.263 18 M C 1.657 177.939 176.300 -0.030 0.000 1.065 18 M CA 1.497 56.761 55.300 -0.060 0.000 1.122 18 M CB -0.581 31.988 32.600 -0.052 0.000 1.365 18 M HN 0.149 nan 8.290 nan 0.000 0.411 19 F N 0.601 120.414 119.950 -0.229 0.000 2.095 19 F HA -0.216 4.346 4.527 0.057 0.000 0.298 19 F C 2.214 177.902 175.800 -0.187 0.000 1.104 19 F CA 2.134 60.011 58.000 -0.206 0.000 1.232 19 F CB -0.569 38.236 39.000 -0.324 0.000 0.987 19 F HN 0.150 nan 8.300 nan 0.000 0.475 20 K N 0.465 120.775 120.400 -0.149 0.000 2.057 20 K HA -0.037 4.316 4.320 0.056 0.000 0.206 20 K C 2.093 178.463 176.600 -0.383 0.000 1.050 20 K CA 1.542 57.708 56.287 -0.201 0.000 0.935 20 K CB -0.789 31.721 32.500 0.017 0.000 0.715 20 K HN 0.262 nan 8.250 nan 0.000 0.439 21 A N -0.528 122.004 122.820 -0.480 0.000 1.855 21 A HA -0.032 4.321 4.320 0.056 0.000 0.213 21 A C 2.158 179.484 177.584 -0.430 0.000 1.195 21 A CA 1.194 52.738 52.037 -0.823 0.000 0.610 21 A CB -0.788 17.754 19.000 -0.764 0.000 0.837 21 A HN 0.383 nan 8.150 nan 0.000 0.444 22 F N 0.372 120.064 119.950 -0.431 0.000 2.187 22 F HA -0.000 4.554 4.527 0.046 0.000 0.295 22 F C 1.863 177.415 175.800 -0.413 0.000 1.091 22 F CA 0.838 58.633 58.000 -0.342 0.000 1.308 22 F CB -0.004 38.858 39.000 -0.230 0.000 1.030 22 F HN 0.090 nan 8.300 nan 0.000 0.487 23 I N -0.364 119.854 120.570 -0.587 0.000 2.594 23 I HA -0.107 4.097 4.170 0.056 0.000 0.237 23 I C 2.481 178.068 176.117 -0.882 0.000 1.071 23 I CA 0.803 61.546 61.300 -0.928 0.000 1.427 23 I CB -1.521 35.763 38.000 -1.193 0.000 1.218 23 I HN 0.072 nan 8.210 nan 0.000 0.444 24 L N 0.744 121.457 121.223 -0.850 0.000 2.012 24 L HA -0.205 4.169 4.340 0.056 0.000 0.210 24 L C 1.028 177.691 176.870 -0.346 0.000 1.073 24 L CA 1.524 56.030 54.840 -0.558 0.000 0.748 24 L CB -0.514 41.277 42.059 -0.447 0.000 0.891 24 L HN 0.284 nan 8.230 nan 0.000 0.431 25 D N -0.510 119.699 120.400 -0.319 0.000 2.463 25 D HA 0.097 4.771 4.640 0.056 0.000 0.224 25 D C 1.750 177.904 176.300 -0.242 0.000 1.174 25 D CA 0.422 54.301 54.000 -0.202 0.000 0.829 25 D CB 0.564 41.330 40.800 -0.057 0.000 0.993 25 D HN 0.212 nan 8.370 nan 0.000 0.497 26 G N 1.815 110.415 108.800 -0.333 0.000 2.448 26 G HA2 -0.257 3.737 3.960 0.056 0.000 0.219 26 G HA3 -0.257 3.737 3.960 0.056 0.000 0.219 26 G C 1.256 176.012 174.900 -0.240 0.000 1.127 26 G CA 0.687 45.598 45.100 -0.315 0.000 0.766 26 G HN 0.247 nan 8.290 nan 0.000 0.552 27 D N 0.561 120.829 120.400 -0.220 0.000 2.310 27 D HA -0.030 4.644 4.640 0.056 0.000 0.212 27 D C 1.966 178.186 176.300 -0.133 0.000 0.965 27 D CA 0.863 54.760 54.000 -0.171 0.000 0.879 27 D CB -0.139 40.572 40.800 -0.148 0.000 0.921 27 D HN 0.361 nan 8.370 nan 0.000 0.510 28 K N -0.903 119.426 120.400 -0.118 0.000 2.262 28 K HA 0.167 4.520 4.320 0.056 0.000 0.200 28 K C 1.798 178.338 176.600 -0.100 0.000 1.058 28 K CA -0.139 56.096 56.287 -0.087 0.000 0.974 28 K CB 0.157 32.630 32.500 -0.044 0.000 0.910 28 K HN -0.020 nan 8.250 nan 0.000 0.484 29 L N 1.302 122.453 121.223 -0.119 0.000 2.068 29 L HA -0.059 4.315 4.340 0.056 0.000 0.204 29 L C 1.927 178.693 176.870 -0.173 0.000 1.076 29 L CA 1.358 56.096 54.840 -0.170 0.000 0.753 29 L CB -0.181 41.755 42.059 -0.205 0.000 0.910 29 L HN -0.128 nan 8.230 nan 0.000 0.439 30 V N 0.694 120.530 119.914 -0.129 0.000 2.287 30 V HA -0.193 3.960 4.120 0.056 0.000 0.248 30 V C -0.213 175.829 176.094 -0.086 0.000 1.053 30 V CA 2.230 64.482 62.300 -0.081 0.000 1.027 30 V CB -1.886 29.902 31.823 -0.059 0.000 0.646 30 V HN 0.365 nan 8.190 nan 0.000 0.447 31 P HA -0.134 nan 4.420 nan 0.000 0.222 31 P C 1.593 178.842 177.300 -0.085 0.000 1.147 31 P CA 1.278 64.319 63.100 -0.098 0.000 0.790 31 P CB 0.020 31.654 31.700 -0.110 0.000 0.780 32 K N 0.480 120.817 120.400 -0.105 0.000 2.044 32 K HA -0.062 4.292 4.320 0.056 0.000 0.204 32 K C 1.649 178.194 176.600 -0.091 0.000 1.049 32 K CA 1.611 57.835 56.287 -0.105 0.000 0.945 32 K CB -0.276 32.133 32.500 -0.152 0.000 0.724 32 K HN 0.065 nan 8.250 nan 0.000 0.440 33 V N -2.502 117.342 119.914 -0.117 0.000 3.354 33 V HA 0.350 4.504 4.120 0.056 0.000 0.258 33 V C 0.840 176.931 176.094 -0.006 0.000 1.159 33 V CA 0.585 62.850 62.300 -0.058 0.000 1.125 33 V CB 0.363 32.133 31.823 -0.088 0.000 0.774 33 V HN 0.242 nan 8.190 nan 0.000 0.464 34 A N 1.251 124.064 122.820 -0.012 0.000 3.253 34 A HA 0.611 4.965 4.320 0.056 0.000 0.290 34 A C -1.091 176.496 177.584 0.005 0.000 0.950 34 A CA -0.623 51.425 52.037 0.017 0.000 0.986 34 A CB 0.160 19.184 19.000 0.040 0.000 1.104 34 A HN 0.386 nan 8.150 nan 0.000 0.481 35 P HA -0.188 nan 4.420 nan 0.000 0.222 35 P C 0.692 177.988 177.300 -0.007 0.000 1.147 35 P CA 1.189 64.277 63.100 -0.020 0.000 0.790 35 P CB 0.288 31.980 31.700 -0.014 0.000 0.780 36 Q N -0.554 119.268 119.800 0.035 0.000 2.435 36 Q HA 0.162 4.536 4.340 0.056 0.000 0.207 36 Q C 2.016 178.090 176.000 0.122 0.000 0.956 36 Q CA 1.277 57.129 55.803 0.083 0.000 0.917 36 Q CB -0.373 28.430 28.738 0.109 0.000 0.997 36 Q HN 0.271 nan 8.270 nan 0.000 0.497 37 A N -0.346 122.518 122.820 0.073 0.000 2.074 37 A HA 0.272 4.626 4.320 0.056 0.000 0.200 37 A C 0.283 177.829 177.584 -0.063 0.000 1.335 37 A CA 0.138 52.239 52.037 0.107 0.000 0.922 37 A CB 0.966 20.091 19.000 0.208 0.000 0.972 37 A HN 0.169 nan 8.150 nan 0.000 0.475 38 I N 1.266 121.777 120.570 -0.098 0.000 2.497 38 I HA 0.176 4.380 4.170 0.056 0.000 0.284 38 I C 1.119 177.121 176.117 -0.193 0.000 1.060 38 I CA 0.179 61.356 61.300 -0.205 0.000 1.071 38 I CB 1.245 39.146 38.000 -0.166 0.000 1.216 38 I HN 0.277 nan 8.210 nan 0.000 0.442 39 S N 4.033 119.595 115.700 -0.230 0.000 2.414 39 S HA 0.065 4.569 4.470 0.056 0.000 0.227 39 S C 0.671 175.184 174.600 -0.146 0.000 1.022 39 S CA 0.658 58.764 58.200 -0.157 0.000 0.958 39 S CB 0.095 63.215 63.200 -0.134 0.000 0.797 39 S HN 0.808 nan 8.310 nan 0.000 0.493 40 S N -1.254 114.333 115.700 -0.188 0.000 2.633 40 S HA 0.586 5.089 4.470 0.056 0.000 0.271 40 S C -1.623 172.864 174.600 -0.188 0.000 1.112 40 S CA -0.851 57.253 58.200 -0.159 0.000 0.828 40 S CB 1.298 64.425 63.200 -0.122 0.000 1.086 40 S HN 0.410 nan 8.310 nan 0.000 0.461 41 V N 1.273 121.094 119.914 -0.155 0.000 2.525 41 V HA 0.622 4.775 4.120 0.056 0.000 0.299 41 V C -0.497 175.526 176.094 -0.118 0.000 1.034 41 V CA -0.393 61.816 62.300 -0.152 0.000 0.863 41 V CB 1.449 33.178 31.823 -0.156 0.000 0.999 41 V HN 0.967 nan 8.190 nan 0.000 0.423 42 E N 3.536 123.670 120.200 -0.110 0.000 2.166 42 E HA 0.375 4.759 4.350 0.056 0.000 0.275 42 E C -0.625 175.930 176.600 -0.076 0.000 0.941 42 E CA -0.704 55.642 56.400 -0.090 0.000 0.784 42 E CB 1.285 30.927 29.700 -0.097 0.000 1.115 42 E HN 0.708 nan 8.360 nan 0.000 0.399 43 N N 4.806 123.469 118.700 -0.062 0.000 2.411 43 N HA 0.076 4.850 4.740 0.056 0.000 0.259 43 N C 0.715 176.199 175.510 -0.044 0.000 1.103 43 N CA -0.147 52.874 53.050 -0.049 0.000 0.954 43 N CB 0.561 39.025 38.487 -0.040 0.000 1.085 43 N HN 0.500 nan 8.380 nan 0.000 0.485 44 I N 1.625 122.172 120.570 -0.039 0.000 2.339 44 I HA 0.040 4.244 4.170 0.056 0.000 0.245 44 I C 0.278 176.379 176.117 -0.025 0.000 1.096 44 I CA 1.145 62.424 61.300 -0.036 0.000 1.408 44 I CB -1.175 36.805 38.000 -0.034 0.000 1.092 44 I HN 0.694 nan 8.210 nan 0.000 0.423 45 E N -0.556 119.633 120.200 -0.018 0.000 2.388 45 E HA 0.572 4.956 4.350 0.056 0.000 0.281 45 E C -0.341 176.256 176.600 -0.005 0.000 1.046 45 E CA -0.418 55.975 56.400 -0.012 0.000 0.825 45 E CB 1.004 30.698 29.700 -0.010 0.000 1.243 45 E HN 0.307 nan 8.360 nan 0.000 0.438 46 G N 1.393 110.191 108.800 -0.002 0.000 2.612 46 G HA2 0.044 4.038 3.960 0.056 0.000 0.686 46 G HA3 0.044 4.038 3.960 0.056 0.000 0.686 46 G C -0.478 174.426 174.900 0.006 0.000 1.274 46 G CA -0.212 44.890 45.100 0.004 0.000 0.849 46 G HN 1.292 nan 8.290 nan 0.000 0.595 47 N N -0.417 118.292 118.700 0.014 0.000 2.235 47 N HA 0.502 5.276 4.740 0.056 0.000 0.231 47 N C 1.398 176.928 175.510 0.034 0.000 1.177 47 N CA 1.023 54.084 53.050 0.018 0.000 0.874 47 N CB 1.139 39.636 38.487 0.016 0.000 1.097 47 N HN 2.304 nan 8.380 nan 0.000 0.518 48 G N -2.092 106.733 108.800 0.042 0.000 2.255 48 G HA2 -0.098 3.896 3.960 0.056 0.000 0.196 48 G HA3 -0.098 3.896 3.960 0.056 0.000 0.196 48 G C 0.353 175.315 174.900 0.103 0.000 0.998 48 G CA -0.281 44.863 45.100 0.073 0.000 0.656 48 G HN 0.722 nan 8.290 nan 0.000 0.490 49 G N 0.174 109.019 108.800 0.074 0.000 2.532 49 G HA2 0.661 4.655 3.960 0.056 0.000 0.291 49 G HA3 0.661 4.655 3.960 0.056 0.000 0.291 49 G C -2.474 172.455 174.900 0.048 0.000 1.349 49 G CA -1.120 44.024 45.100 0.074 0.000 1.038 49 G HN 0.141 nan 8.290 nan 0.000 0.518 50 P HA 0.153 nan 4.420 nan 0.000 0.263 50 P C 0.886 178.191 177.300 0.009 0.000 1.175 50 P CA 1.879 64.986 63.100 0.011 0.000 0.761 50 P CB 0.779 32.483 31.700 0.008 0.000 0.794 51 G N 1.423 110.225 108.800 0.002 0.000 2.217 51 G HA2 -0.226 3.768 3.960 0.056 0.000 0.246 51 G HA3 -0.226 3.768 3.960 0.056 0.000 0.246 51 G C 0.358 175.263 174.900 0.008 0.000 0.990 51 G CA 0.050 45.152 45.100 0.003 0.000 0.627 51 G HN 0.605 nan 8.290 nan 0.000 0.522 52 T N 1.612 116.174 114.554 0.014 0.000 2.888 52 T HA 0.498 4.882 4.350 0.056 0.000 0.301 52 T C 0.571 175.278 174.700 0.013 0.000 1.001 52 T CA 0.522 62.630 62.100 0.015 0.000 1.147 52 T CB 0.974 69.857 68.868 0.025 0.000 0.931 52 T HN 0.338 nan 8.240 nan 0.000 0.541 53 I N 3.630 124.203 120.570 0.006 0.000 2.433 53 I HA 0.435 4.639 4.170 0.056 0.000 0.292 53 I C 0.136 176.249 176.117 -0.007 0.000 1.001 53 I CA -0.803 60.501 61.300 0.006 0.000 1.119 53 I CB 1.653 39.657 38.000 0.006 0.000 1.289 53 I HN 0.393 nan 8.210 nan 0.000 0.438 54 K N 5.160 125.555 120.400 -0.008 0.000 2.371 54 K HA 0.477 4.831 4.320 0.056 0.000 0.251 54 K C -0.967 175.620 176.600 -0.023 0.000 0.934 54 K CA -0.996 55.271 56.287 -0.033 0.000 0.798 54 K CB 2.940 35.407 32.500 -0.057 0.000 1.204 54 K HN 0.381 nan 8.250 nan 0.000 0.427 55 K N 3.668 124.039 120.400 -0.048 0.000 2.265 55 K HA 0.303 4.657 4.320 0.056 0.000 0.267 55 K C -0.752 175.800 176.600 -0.080 0.000 0.994 55 K CA -0.613 55.652 56.287 -0.038 0.000 0.860 55 K CB 0.662 33.097 32.500 -0.109 0.000 1.099 55 K HN 0.434 nan 8.250 nan 0.000 0.448 56 I N 4.147 124.679 120.570 -0.063 0.000 2.304 56 I HA 0.220 4.424 4.170 0.056 0.000 0.291 56 I C -0.311 175.576 176.117 -0.383 0.000 1.018 56 I CA -0.686 60.463 61.300 -0.252 0.000 1.260 56 I CB 0.728 38.579 38.000 -0.248 0.000 1.390 56 I HN 0.567 nan 8.210 nan 0.000 0.475 57 N N 6.486 124.922 118.700 -0.441 0.000 2.421 57 N HA 0.479 5.253 4.740 0.056 0.000 0.285 57 N C -0.775 174.359 175.510 -0.627 0.000 1.027 57 N CA -0.285 52.555 53.050 -0.351 0.000 0.918 57 N CB 1.820 40.205 38.487 -0.170 0.000 1.152 57 N HN 0.223 nan 8.380 nan 0.000 0.485 58 F N 1.380 121.289 119.950 -0.068 0.000 2.432 58 F HA 0.463 5.022 4.527 0.054 0.000 0.329 58 F C -1.558 174.048 175.800 -0.323 0.000 1.076 58 F CA -1.980 55.844 58.000 -0.294 0.000 1.018 58 F CB 0.579 39.408 39.000 -0.285 0.000 1.201 58 F HN 0.265 nan 8.300 nan 0.000 0.489 59 P HA -0.015 nan 4.420 nan 0.000 0.270 59 P C -0.615 176.696 177.300 0.019 0.000 1.227 59 P CA -0.367 62.615 63.100 -0.196 0.000 0.788 59 P CB 0.446 32.007 31.700 -0.231 0.000 0.926 60 E N 0.418 120.665 120.200 0.078 0.000 2.437 60 E HA 0.186 4.570 4.350 0.056 0.000 0.263 60 E C 1.137 177.859 176.600 0.204 0.000 1.030 60 E CA 0.909 57.382 56.400 0.121 0.000 0.934 60 E CB -0.404 29.343 29.700 0.080 0.000 0.943 60 E HN 0.717 nan 8.360 nan 0.000 0.444 61 G N 3.077 111.982 108.800 0.175 0.000 2.241 61 G HA2 -0.293 3.701 3.960 0.056 0.000 0.244 61 G HA3 -0.293 3.701 3.960 0.056 0.000 0.244 61 G C 0.003 175.009 174.900 0.177 0.000 0.998 61 G CA 0.088 45.280 45.100 0.153 0.000 0.621 61 G HN 0.457 nan 8.290 nan 0.000 0.519 62 F N 1.632 121.583 119.950 0.002 0.000 2.444 62 F HA 0.475 5.035 4.527 0.055 0.000 0.331 62 F C 0.044 175.765 175.800 -0.131 0.000 1.167 62 F CA -1.164 56.809 58.000 -0.045 0.000 1.262 62 F CB 0.457 39.468 39.000 0.019 0.000 1.196 62 F HN -0.123 nan 8.300 nan 0.000 0.583 63 P HA -0.148 nan 4.420 nan 0.000 0.215 63 P C -0.560 176.408 177.300 -0.554 0.000 1.157 63 P CA 1.518 64.333 63.100 -0.475 0.000 0.868 63 P CB 0.101 31.352 31.700 -0.750 0.000 0.788 64 F N -1.633 118.313 119.950 -0.007 0.000 2.495 64 F HA 0.395 4.956 4.527 0.056 0.000 0.327 64 F C 1.556 177.418 175.800 0.104 0.000 1.103 64 F CA -1.060 56.929 58.000 -0.018 0.000 0.949 64 F CB 1.297 40.228 39.000 -0.115 0.000 1.142 64 F HN -0.372 nan 8.300 nan 0.000 0.457 65 K N 1.792 122.385 120.400 0.321 0.000 2.103 65 K HA -0.047 4.307 4.320 0.056 0.000 0.204 65 K C -0.771 176.149 176.600 0.535 0.000 1.052 65 K CA 1.389 57.895 56.287 0.365 0.000 0.945 65 K CB 0.229 32.924 32.500 0.325 0.000 0.722 65 K HN 0.707 nan 8.250 nan 0.000 0.443 66 Y N -3.268 117.283 120.300 0.418 0.000 2.741 66 Y HA 0.417 5.000 4.550 0.056 0.000 0.339 66 Y C -1.462 174.637 175.900 0.332 0.000 1.226 66 Y CA -1.656 56.664 58.100 0.367 0.000 1.072 66 Y CB 0.988 39.517 38.460 0.114 0.000 1.331 66 Y HN -0.219 nan 8.280 nan 0.000 0.453 67 V N -0.941 119.190 119.914 0.362 0.000 3.159 67 V HA 0.760 4.914 4.120 0.056 0.000 0.308 67 V C -1.471 174.824 176.094 0.334 0.000 1.190 67 V CA -1.547 60.873 62.300 0.200 0.000 1.037 67 V CB 2.300 34.239 31.823 0.195 0.000 1.060 67 V HN 0.880 nan 8.190 nan 0.000 0.437 68 K N 1.464 122.010 120.400 0.243 0.000 2.292 68 K HA 0.625 4.979 4.320 0.056 0.000 0.257 68 K C -1.587 175.091 176.600 0.131 0.000 0.940 68 K CA -0.657 55.736 56.287 0.177 0.000 0.811 68 K CB 1.799 34.399 32.500 0.167 0.000 1.120 68 K HN 0.818 nan 8.250 nan 0.000 0.428 69 D N 1.611 122.071 120.400 0.101 0.000 2.181 69 D HA 0.284 4.958 4.640 0.056 0.000 0.248 69 D C -0.561 175.793 176.300 0.091 0.000 1.020 69 D CA -0.434 53.644 54.000 0.130 0.000 0.891 69 D CB 1.500 42.325 40.800 0.041 0.000 1.187 69 D HN 0.316 nan 8.370 nan 0.000 0.443 70 R N 1.123 121.693 120.500 0.116 0.000 2.476 70 R HA 0.484 4.858 4.340 0.056 0.000 0.305 70 R C -1.525 174.813 176.300 0.062 0.000 0.965 70 R CA -0.687 55.449 56.100 0.061 0.000 0.867 70 R CB 0.954 31.275 30.300 0.034 0.000 1.176 70 R HN 0.154 nan 8.270 nan 0.000 0.447 71 V N 5.093 125.021 119.914 0.022 0.000 2.521 71 V HA 0.043 4.197 4.120 0.056 0.000 0.286 71 V C 0.167 176.227 176.094 -0.056 0.000 1.034 71 V CA 0.226 62.501 62.300 -0.042 0.000 1.045 71 V CB 1.288 33.103 31.823 -0.013 0.000 0.974 71 V HN 0.913 nan 8.190 nan 0.000 0.480 72 D N 2.772 123.108 120.400 -0.107 0.000 2.490 72 D HA 0.172 4.845 4.640 0.056 0.000 0.244 72 D C 0.608 176.870 176.300 -0.064 0.000 0.979 72 D CA 0.588 54.543 54.000 -0.075 0.000 0.924 72 D CB 0.948 41.699 40.800 -0.082 0.000 1.075 72 D HN 0.692 nan 8.370 nan 0.000 0.488 73 E N -0.196 119.945 120.200 -0.098 0.000 2.372 73 E HA 0.422 4.806 4.350 0.056 0.000 0.279 73 E C -1.827 174.778 176.600 0.009 0.000 0.946 73 E CA -0.508 55.877 56.400 -0.025 0.000 0.769 73 E CB 2.957 32.652 29.700 -0.009 0.000 1.230 73 E HN -0.303 nan 8.360 nan 0.000 0.442 74 V N 2.570 122.567 119.914 0.139 0.000 2.569 74 V HA 0.311 4.465 4.120 0.056 0.000 0.301 74 V C -1.048 175.253 176.094 0.344 0.000 1.044 74 V CA -0.865 61.628 62.300 0.323 0.000 0.874 74 V CB 1.766 33.858 31.823 0.449 0.000 1.002 74 V HN 0.652 nan 8.190 nan 0.000 0.424 75 D N 2.347 122.933 120.400 0.311 0.000 2.477 75 D HA 0.296 4.970 4.640 0.056 0.000 0.239 75 D C 0.812 177.213 176.300 0.169 0.000 1.102 75 D CA -0.348 53.763 54.000 0.186 0.000 0.901 75 D CB 0.841 41.667 40.800 0.044 0.000 1.026 75 D HN 0.597 nan 8.370 nan 0.000 0.515 76 H N 0.975 120.122 119.070 0.128 0.000 2.518 76 H HA -0.044 4.547 4.556 0.058 0.000 0.289 76 H C 1.596 176.890 175.328 -0.058 0.000 1.051 76 H CA 1.388 57.551 56.048 0.191 0.000 1.280 76 H CB 0.361 30.246 29.762 0.205 0.000 1.380 76 H HN 0.296 nan 8.280 nan 0.000 0.566 77 T N -0.168 114.334 114.554 -0.086 0.000 2.866 77 T HA -0.034 4.350 4.350 0.056 0.000 0.250 77 T C 1.363 175.604 174.700 -0.765 0.000 1.033 77 T CA 0.940 62.854 62.100 -0.311 0.000 1.145 77 T CB 0.006 68.775 68.868 -0.164 0.000 0.866 77 T HN 0.337 nan 8.240 nan 0.000 0.434 78 N N 0.832 119.176 118.700 -0.593 0.000 2.268 78 N HA 0.185 4.959 4.740 0.056 0.000 0.204 78 N C -0.649 174.480 175.510 -0.634 0.000 1.124 78 N CA -0.189 52.479 53.050 -0.637 0.000 0.838 78 N CB -0.326 37.992 38.487 -0.281 0.000 0.994 78 N HN 0.221 nan 8.380 nan 0.000 0.489 79 F N -0.049 119.594 119.950 -0.512 0.000 2.891 79 F HA -0.262 4.288 4.527 0.038 0.000 0.272 79 F C 0.550 176.025 175.800 -0.543 0.000 1.004 79 F CA 0.313 57.654 58.000 -1.097 0.000 0.938 79 F CB -2.095 36.417 39.000 -0.813 0.000 0.939 79 F HN -0.010 nan 8.300 nan 0.000 0.833 80 K N 0.812 121.145 120.400 -0.111 0.000 2.324 80 K HA 0.632 4.986 4.320 0.056 0.000 0.253 80 K C -1.625 175.216 176.600 0.401 0.000 0.932 80 K CA -0.939 55.442 56.287 0.157 0.000 0.799 80 K CB 1.877 34.423 32.500 0.076 0.000 1.154 80 K HN 0.147 nan 8.250 nan 0.000 0.425 81 Y N 2.884 123.358 120.300 0.290 0.000 2.373 81 Y HA 0.390 4.968 4.550 0.046 0.000 0.336 81 Y C -1.594 174.435 175.900 0.216 0.000 0.979 81 Y CA -0.796 57.474 58.100 0.284 0.000 1.080 81 Y CB 1.513 40.156 38.460 0.305 0.000 1.190 81 Y HN 0.646 nan 8.280 nan 0.000 0.446 82 N N 5.376 123.966 118.700 -0.184 0.000 2.372 82 N HA 0.477 5.251 4.740 0.056 0.000 0.285 82 N C -1.773 173.576 175.510 -0.269 0.000 1.008 82 N CA -0.551 52.402 53.050 -0.161 0.000 0.880 82 N CB 1.527 39.958 38.487 -0.093 0.000 1.239 82 N HN 0.558 nan 8.380 nan 0.000 0.484 83 Y N -1.406 118.737 120.300 -0.262 0.000 2.625 83 Y HA 0.812 5.394 4.550 0.054 0.000 0.338 83 Y C -1.263 174.578 175.900 -0.098 0.000 1.123 83 Y CA -1.069 56.902 58.100 -0.216 0.000 1.046 83 Y CB 1.128 39.465 38.460 -0.205 0.000 1.299 83 Y HN 0.277 nan 8.280 nan 0.000 0.464 84 S N 0.987 116.671 115.700 -0.028 0.000 2.526 84 S HA 0.620 5.123 4.470 0.056 0.000 0.293 84 S C -1.383 173.259 174.600 0.070 0.000 1.092 84 S CA -0.861 57.282 58.200 -0.094 0.000 0.980 84 S CB 1.896 65.047 63.200 -0.082 0.000 1.048 84 S HN 0.599 nan 8.310 nan 0.000 0.483 85 V N 4.213 124.140 119.914 0.022 0.000 2.368 85 V HA 0.268 4.421 4.120 0.056 0.000 0.266 85 V C 0.877 176.990 176.094 0.031 0.000 1.045 85 V CA -0.169 62.182 62.300 0.086 0.000 0.899 85 V CB 0.283 32.150 31.823 0.073 0.000 1.006 85 V HN 0.906 nan 8.190 nan 0.000 0.470 86 I N 1.055 121.653 120.570 0.046 0.000 4.139 86 I HA 0.562 4.766 4.170 0.056 0.000 0.335 86 I C 0.507 176.641 176.117 0.029 0.000 1.327 86 I CA 0.269 61.582 61.300 0.022 0.000 1.112 86 I CB 0.502 38.514 38.000 0.021 0.000 1.058 86 I HN 0.623 nan 8.210 nan 0.000 0.396 87 E N 0.988 121.215 120.200 0.045 0.000 2.388 87 E HA 0.524 4.907 4.350 0.056 0.000 0.280 87 E C -0.716 175.880 176.600 -0.008 0.000 1.019 87 E CA -0.216 56.213 56.400 0.048 0.000 0.806 87 E CB 2.136 31.909 29.700 0.122 0.000 1.246 87 E HN 0.370 nan 8.360 nan 0.000 0.443 88 G N 0.909 109.632 108.800 -0.129 0.000 2.663 88 G HA2 0.338 4.331 3.960 0.056 0.000 0.686 88 G HA3 0.338 4.331 3.960 0.056 0.000 0.686 88 G C 0.541 175.188 174.900 -0.422 0.000 1.246 88 G CA -0.111 44.730 45.100 -0.431 0.000 0.795 88 G HN 1.490 nan 8.290 nan 0.000 0.627 89 G N 1.172 109.647 108.800 -0.543 0.000 2.614 89 G HA2 -0.067 3.927 3.960 0.056 0.000 0.303 89 G HA3 -0.067 3.927 3.960 0.056 0.000 0.303 89 G C -0.075 174.382 174.900 -0.738 0.000 1.270 89 G CA 1.344 45.828 45.100 -1.028 0.000 0.988 89 G HN 1.569 nan 8.290 nan 0.000 0.551 90 P HA 0.109 nan 4.420 nan 0.000 0.226 90 P C 0.898 178.072 177.300 -0.209 0.000 1.153 90 P CA 1.013 63.896 63.100 -0.361 0.000 0.777 90 P CB -0.134 31.395 31.700 -0.284 0.000 0.794 91 V N 1.032 120.827 119.914 -0.198 0.000 2.485 91 V HA 0.329 4.483 4.120 0.056 0.000 0.287 91 V C 1.770 177.817 176.094 -0.079 0.000 1.022 91 V CA 1.440 63.683 62.300 -0.096 0.000 1.067 91 V CB -0.366 31.416 31.823 -0.069 0.000 0.967 91 V HN 0.497 nan 8.190 nan 0.000 0.479 92 G N 3.304 112.077 108.800 -0.046 0.000 2.195 92 G HA2 -0.206 3.788 3.960 0.056 0.000 0.224 92 G HA3 -0.206 3.788 3.960 0.056 0.000 0.224 92 G C 0.487 175.366 174.900 -0.035 0.000 0.990 92 G CA 0.334 45.417 45.100 -0.029 0.000 0.639 92 G HN 0.655 nan 8.290 nan 0.000 0.514 93 D N -0.039 120.325 120.400 -0.061 0.000 2.855 93 D HA 0.100 4.774 4.640 0.056 0.000 0.257 93 D C 2.565 178.810 176.300 -0.092 0.000 1.542 93 D CA 2.018 55.977 54.000 -0.069 0.000 1.164 93 D CB -0.241 40.509 40.800 -0.084 0.000 1.004 93 D HN 0.368 nan 8.370 nan 0.000 0.293 94 T N -0.980 113.473 114.554 -0.168 0.000 3.065 94 T HA 0.322 4.706 4.350 0.056 0.000 0.252 94 T C 1.078 175.706 174.700 -0.119 0.000 1.099 94 T CA 0.011 61.944 62.100 -0.278 0.000 1.063 94 T CB 0.332 68.731 68.868 -0.783 0.000 0.948 94 T HN 0.027 nan 8.240 nan 0.000 0.506 95 L N 0.593 121.790 121.223 -0.043 0.000 2.341 95 L HA 0.540 4.914 4.340 0.056 0.000 0.267 95 L C 0.876 177.778 176.870 0.054 0.000 1.009 95 L CA -0.893 53.987 54.840 0.067 0.000 0.819 95 L CB 2.470 44.593 42.059 0.106 0.000 1.323 95 L HN -0.064 nan 8.230 nan 0.000 0.425 96 E N 1.303 121.560 120.200 0.095 0.000 2.166 96 E HA 0.030 4.414 4.350 0.056 0.000 0.192 96 E C -0.380 176.234 176.600 0.024 0.000 0.967 96 E CA 0.532 56.964 56.400 0.054 0.000 0.840 96 E CB 0.584 30.323 29.700 0.066 0.000 0.795 96 E HN 0.543 nan 8.360 nan 0.000 0.470 97 K N -0.283 120.151 120.400 0.056 0.000 2.772 97 K HA 0.390 4.744 4.320 0.056 0.000 0.292 97 K C -1.679 174.962 176.600 0.068 0.000 1.049 97 K CA -0.655 55.635 56.287 0.006 0.000 0.846 97 K CB 0.708 33.147 32.500 -0.102 0.000 1.514 97 K HN -0.122 nan 8.250 nan 0.000 0.373 98 I N 1.477 122.040 120.570 -0.011 0.000 2.466 98 I HA 0.302 4.506 4.170 0.056 0.000 0.289 98 I C -0.949 175.076 176.117 -0.153 0.000 1.026 98 I CA -0.944 60.301 61.300 -0.092 0.000 1.078 98 I CB 2.321 40.196 38.000 -0.208 0.000 1.249 98 I HN 0.580 nan 8.210 nan 0.000 0.429 99 S N 5.609 121.233 115.700 -0.128 0.000 2.456 99 S HA 0.517 5.021 4.470 0.056 0.000 0.316 99 S C -0.556 173.889 174.600 -0.258 0.000 1.089 99 S CA -0.857 57.239 58.200 -0.173 0.000 1.101 99 S CB 0.886 64.071 63.200 -0.026 0.000 0.995 99 S HN 0.508 nan 8.310 nan 0.000 0.468 100 N N 2.192 120.632 118.700 -0.433 0.000 2.292 100 N HA 0.442 5.216 4.740 0.056 0.000 0.303 100 N C -0.882 174.474 175.510 -0.256 0.000 1.140 100 N CA -0.658 52.147 53.050 -0.409 0.000 0.788 100 N CB 2.075 40.148 38.487 -0.689 0.000 1.361 100 N HN 0.696 nan 8.380 nan 0.000 0.489 101 E N 1.245 121.398 120.200 -0.077 0.000 2.275 101 E HA 0.501 4.885 4.350 0.056 0.000 0.270 101 E C -1.355 175.326 176.600 0.135 0.000 0.882 101 E CA -0.464 55.958 56.400 0.037 0.000 0.758 101 E CB 1.481 31.200 29.700 0.031 0.000 1.195 101 E HN 0.457 nan 8.360 nan 0.000 0.419 102 I N 4.008 124.721 120.570 0.239 0.000 2.436 102 I HA 0.376 4.580 4.170 0.056 0.000 0.289 102 I C -0.573 175.709 176.117 0.275 0.000 1.010 102 I CA -0.783 60.682 61.300 0.276 0.000 1.098 102 I CB 1.921 40.133 38.000 0.353 0.000 1.266 102 I HN 0.340 nan 8.210 nan 0.000 0.434 103 K N 7.644 128.170 120.400 0.211 0.000 2.426 103 K HA 0.626 4.980 4.320 0.056 0.000 0.254 103 K C -1.438 175.267 176.600 0.176 0.000 0.936 103 K CA -0.519 55.874 56.287 0.176 0.000 0.801 103 K CB 1.685 34.255 32.500 0.117 0.000 1.139 103 K HN 0.562 nan 8.250 nan 0.000 0.424 104 I N 5.471 126.155 120.570 0.190 0.000 2.354 104 I HA 0.279 4.483 4.170 0.056 0.000 0.292 104 I C -0.166 176.048 176.117 0.162 0.000 0.989 104 I CA -1.234 60.164 61.300 0.164 0.000 1.188 104 I CB 1.587 39.679 38.000 0.154 0.000 1.342 104 I HN 0.342 nan 8.210 nan 0.000 0.457 105 V N 2.910 122.894 119.914 0.118 0.000 2.680 105 V HA 0.858 5.012 4.120 0.056 0.000 0.309 105 V C 0.241 176.386 176.094 0.085 0.000 1.052 105 V CA -0.705 61.664 62.300 0.114 0.000 0.908 105 V CB 1.474 33.347 31.823 0.083 0.000 1.001 105 V HN 0.794 nan 8.190 nan 0.000 0.431 106 A N 3.632 126.509 122.820 0.095 0.000 2.386 106 A HA 0.751 5.105 4.320 0.056 0.000 0.248 106 A C 0.635 178.248 177.584 0.048 0.000 1.082 106 A CA 0.333 52.409 52.037 0.065 0.000 0.789 106 A CB 0.226 19.275 19.000 0.082 0.000 1.025 106 A HN 1.579 nan 8.150 nan 0.000 0.490 107 T N -0.583 113.992 114.554 0.034 0.000 2.912 107 T HA 0.588 4.972 4.350 0.056 0.000 0.288 107 T C -2.285 172.430 174.700 0.025 0.000 1.030 107 T CA -1.661 60.456 62.100 0.028 0.000 1.020 107 T CB 1.441 70.322 68.868 0.022 0.000 1.056 107 T HN 0.281 nan 8.240 nan 0.000 0.480 108 P HA -0.070 nan 4.420 nan 0.000 0.221 108 P C 0.876 178.186 177.300 0.016 0.000 1.145 108 P CA 0.926 64.038 63.100 0.020 0.000 0.795 108 P CB -0.046 31.664 31.700 0.017 0.000 0.775 109 D N -2.055 118.353 120.400 0.014 0.000 2.349 109 D HA 0.083 4.757 4.640 0.056 0.000 0.224 109 D C 1.429 177.735 176.300 0.010 0.000 1.029 109 D CA 0.695 54.701 54.000 0.011 0.000 0.879 109 D CB -0.803 40.002 40.800 0.008 0.000 0.906 109 D HN 0.235 nan 8.370 nan 0.000 0.528 110 G N -1.117 107.691 108.800 0.012 0.000 2.179 110 G HA2 -0.134 3.860 3.960 0.056 0.000 0.220 110 G HA3 -0.134 3.860 3.960 0.056 0.000 0.220 110 G C 0.619 175.522 174.900 0.006 0.000 0.990 110 G CA 0.024 45.131 45.100 0.011 0.000 0.646 110 G HN 0.792 nan 8.290 nan 0.000 0.517 111 G N -0.915 107.888 108.800 0.005 0.000 2.641 111 G HA2 0.762 4.756 3.960 0.056 0.000 0.239 111 G HA3 0.762 4.756 3.960 0.056 0.000 0.239 111 G C 0.373 175.274 174.900 0.002 0.000 1.402 111 G CA 0.382 45.481 45.100 -0.001 0.000 1.046 111 G HN 1.882 nan 8.290 nan 0.000 0.565 112 C N -3.211 116.089 119.300 0.001 0.000 3.321 112 C HA 0.779 5.273 4.460 0.056 0.000 0.329 112 C C -1.067 173.934 174.990 0.018 0.000 1.394 112 C CA -0.900 58.124 59.018 0.010 0.000 1.291 112 C CB 1.115 28.852 27.740 -0.005 0.000 1.606 112 C HN 0.695 nan 8.230 nan 0.000 0.463 113 V N 1.710 121.646 119.914 0.036 0.000 2.588 113 V HA 0.609 4.763 4.120 0.056 0.000 0.304 113 V C -0.843 175.293 176.094 0.070 0.000 1.042 113 V CA -0.280 62.048 62.300 0.046 0.000 0.877 113 V CB 1.534 33.385 31.823 0.047 0.000 0.996 113 V HN 0.778 nan 8.190 nan 0.000 0.425 114 L N 5.134 126.405 121.223 0.079 0.000 2.272 114 L HA 0.507 4.881 4.340 0.056 0.000 0.289 114 L C 0.192 177.132 176.870 0.117 0.000 1.032 114 L CA -0.056 54.855 54.840 0.119 0.000 0.810 114 L CB 1.114 43.260 42.059 0.146 0.000 1.205 114 L HN 0.493 nan 8.230 nan 0.000 0.422 115 K N 5.130 125.603 120.400 0.122 0.000 2.263 115 K HA 0.592 4.946 4.320 0.056 0.000 0.272 115 K C -0.844 175.832 176.600 0.127 0.000 1.033 115 K CA -0.270 56.083 56.287 0.109 0.000 0.884 115 K CB 1.333 33.888 32.500 0.092 0.000 1.107 115 K HN 0.452 nan 8.250 nan 0.000 0.460 116 I N 1.518 122.163 120.570 0.125 0.000 2.404 116 I HA 0.173 4.377 4.170 0.056 0.000 0.293 116 I C -0.069 176.114 176.117 0.111 0.000 0.992 116 I CA -0.548 60.831 61.300 0.133 0.000 1.149 116 I CB 1.926 40.017 38.000 0.152 0.000 1.315 116 I HN 0.444 nan 8.210 nan 0.000 0.446 117 S N 5.400 121.152 115.700 0.087 0.000 2.519 117 S HA 0.551 5.055 4.470 0.056 0.000 0.309 117 S C -0.950 173.662 174.600 0.021 0.000 1.100 117 S CA -0.689 57.551 58.200 0.066 0.000 1.059 117 S CB 0.759 63.986 63.200 0.045 0.000 1.008 117 S HN 0.677 nan 8.310 nan 0.000 0.478 118 N N 3.065 121.791 118.700 0.043 0.000 2.354 118 N HA 0.402 5.176 4.740 0.056 0.000 0.287 118 N C -1.562 173.910 175.510 -0.063 0.000 1.016 118 N CA -0.764 52.238 53.050 -0.081 0.000 0.871 118 N CB 1.714 40.164 38.487 -0.061 0.000 1.299 118 N HN 0.421 nan 8.380 nan 0.000 0.482 119 K N 2.289 122.588 120.400 -0.169 0.000 2.425 119 K HA 0.298 4.651 4.320 0.056 0.000 0.259 119 K C -1.351 175.187 176.600 -0.104 0.000 0.978 119 K CA -0.532 55.711 56.287 -0.074 0.000 0.883 119 K CB 1.023 33.496 32.500 -0.045 0.000 1.110 119 K HN 0.452 nan 8.250 nan 0.000 0.436 120 Y N 2.063 122.445 120.300 0.137 0.000 2.425 120 Y HA 0.157 4.741 4.550 0.057 0.000 0.347 120 Y C 0.013 176.000 175.900 0.145 0.000 0.976 120 Y CA -0.669 57.551 58.100 0.200 0.000 1.190 120 Y CB 0.500 39.113 38.460 0.255 0.000 1.136 120 Y HN 0.472 nan 8.280 nan 0.000 0.517 121 H N 0.901 120.104 119.070 0.222 0.000 2.705 121 H HA 0.253 4.842 4.556 0.054 0.000 0.291 121 H C 0.403 175.848 175.328 0.196 0.000 1.085 121 H CA -0.742 55.403 56.048 0.162 0.000 1.357 121 H CB 0.413 30.219 29.762 0.074 0.000 1.419 121 H HN 0.630 nan 8.280 nan 0.000 0.462 122 T N 0.589 115.327 114.554 0.307 0.000 2.847 122 T HA 0.424 4.808 4.350 0.056 0.000 0.279 122 T C 0.159 174.978 174.700 0.198 0.000 0.984 122 T CA -1.159 61.117 62.100 0.294 0.000 0.988 122 T CB 1.278 70.385 68.868 0.397 0.000 1.040 122 T HN 0.407 nan 8.240 nan 0.000 0.528 123 K N 0.858 121.355 120.400 0.163 0.000 2.182 123 K HA 0.569 4.923 4.320 0.056 0.000 0.262 123 K C 1.045 177.716 176.600 0.118 0.000 0.957 123 K CA -0.311 56.039 56.287 0.105 0.000 0.842 123 K CB 1.377 33.911 32.500 0.056 0.000 1.099 123 K HN 1.050 nan 8.250 nan 0.000 0.438 124 G N 2.974 111.829 108.800 0.091 0.000 2.583 124 G HA2 -0.373 3.621 3.960 0.056 0.000 0.292 124 G HA3 -0.373 3.621 3.960 0.056 0.000 0.292 124 G C -0.011 174.955 174.900 0.110 0.000 1.203 124 G CA 0.557 45.708 45.100 0.086 0.000 0.987 124 G HN 0.821 nan 8.290 nan 0.000 0.554 125 N N 0.509 119.279 118.700 0.117 0.000 2.458 125 N HA 0.278 5.052 4.740 0.056 0.000 0.274 125 N C 0.058 175.668 175.510 0.166 0.000 1.242 125 N CA 0.385 53.508 53.050 0.122 0.000 0.904 125 N CB -0.034 38.500 38.487 0.079 0.000 1.206 125 N HN 0.934 nan 8.380 nan 0.000 0.510 126 H N 0.638 119.772 119.070 0.107 0.000 2.732 126 H HA 0.250 4.840 4.556 0.056 0.000 0.351 126 H C -0.497 174.908 175.328 0.129 0.000 1.090 126 H CA -0.016 56.084 56.048 0.086 0.000 1.431 126 H CB 0.802 30.601 29.762 0.063 0.000 1.447 126 H HN 0.327 nan 8.280 nan 0.000 0.582 127 E N 4.291 124.125 120.200 -0.610 0.000 2.166 127 E HA 0.365 4.749 4.350 0.056 0.000 0.275 127 E C -1.086 174.913 176.600 -1.002 0.000 0.941 127 E CA -1.192 54.882 56.400 -0.543 0.000 0.784 127 E CB 1.041 30.583 29.700 -0.264 0.000 1.115 127 E HN 0.517 nan 8.360 nan 0.000 0.399 128 V N 2.322 121.430 119.914 -1.345 0.000 2.318 128 V HA 0.439 4.593 4.120 0.056 0.000 0.271 128 V C -0.407 175.265 176.094 -0.704 0.000 1.030 128 V CA -0.831 60.899 62.300 -0.951 0.000 0.844 128 V CB 0.679 31.956 31.823 -0.909 0.000 1.015 128 V HN 0.556 nan 8.190 nan 0.000 0.460 129 K N 4.224 124.360 120.400 -0.439 0.000 2.368 129 K HA 0.507 4.861 4.320 0.056 0.000 0.282 129 K C 1.405 177.849 176.600 -0.261 0.000 1.035 129 K CA 0.273 56.404 56.287 -0.260 0.000 0.973 129 K CB 1.607 33.992 32.500 -0.191 0.000 0.957 129 K HN 0.872 nan 8.250 nan 0.000 0.474 130 A N 3.693 126.451 122.820 -0.102 0.000 2.076 130 A HA -0.204 4.150 4.320 0.056 0.000 0.220 130 A C 1.592 179.049 177.584 -0.211 0.000 1.160 130 A CA 1.478 53.422 52.037 -0.155 0.000 0.653 130 A CB -0.293 18.809 19.000 0.170 0.000 0.801 130 A HN 0.872 nan 8.150 nan 0.000 0.455 131 E N -0.679 119.432 120.200 -0.149 0.000 2.170 131 E HA -0.134 4.250 4.350 0.056 0.000 0.191 131 E C 2.085 178.595 176.600 -0.150 0.000 0.981 131 E CA 0.880 57.207 56.400 -0.121 0.000 0.830 131 E CB -0.127 29.524 29.700 -0.083 0.000 0.775 131 E HN 0.755 nan 8.360 nan 0.000 0.470 132 Q N 0.500 120.184 119.800 -0.193 0.000 2.230 132 Q HA -0.079 4.295 4.340 0.056 0.000 0.202 132 Q C 2.415 178.288 176.000 -0.211 0.000 0.963 132 Q CA 1.317 57.011 55.803 -0.182 0.000 0.866 132 Q CB 0.052 28.680 28.738 -0.184 0.000 0.931 132 Q HN 0.275 nan 8.270 nan 0.000 0.452 133 V N -1.698 118.018 119.914 -0.331 0.000 3.217 133 V HA -0.079 4.075 4.120 0.056 0.000 0.264 133 V C 1.533 177.523 176.094 -0.173 0.000 1.135 133 V CA 1.001 63.105 62.300 -0.326 0.000 1.142 133 V CB -0.433 31.008 31.823 -0.637 0.000 0.754 133 V HN 0.143 nan 8.190 nan 0.000 0.484 134 K N 1.374 121.685 120.400 -0.149 0.000 2.280 134 K HA 0.042 4.396 4.320 0.056 0.000 0.202 134 K C 2.293 178.869 176.600 -0.040 0.000 1.047 134 K CA 1.306 57.548 56.287 -0.076 0.000 0.942 134 K CB -0.373 32.088 32.500 -0.066 0.000 0.739 134 K HN 0.627 nan 8.250 nan 0.000 0.457 135 A N 1.503 124.294 122.820 -0.048 0.000 1.969 135 A HA -0.154 4.200 4.320 0.056 0.000 0.218 135 A C 2.213 179.810 177.584 0.022 0.000 1.169 135 A CA 1.874 53.897 52.037 -0.023 0.000 0.635 135 A CB -0.461 18.516 19.000 -0.039 0.000 0.810 135 A HN 0.376 nan 8.150 nan 0.000 0.445 136 S N -0.224 115.500 115.700 0.040 0.000 2.428 136 S HA -0.119 4.385 4.470 0.056 0.000 0.230 136 S C 1.878 176.539 174.600 0.103 0.000 1.014 136 S CA 1.293 59.551 58.200 0.096 0.000 0.957 136 S CB -0.234 63.052 63.200 0.143 0.000 0.784 136 S HN 0.625 nan 8.310 nan 0.000 0.499 137 K N 1.392 121.834 120.400 0.070 0.000 2.001 137 K HA -0.086 4.268 4.320 0.056 0.000 0.208 137 K C 2.164 178.809 176.600 0.074 0.000 1.048 137 K CA 1.514 57.846 56.287 0.075 0.000 0.932 137 K CB -0.231 32.297 32.500 0.048 0.000 0.715 137 K HN 0.480 nan 8.250 nan 0.000 0.437 138 E N 0.207 120.438 120.200 0.052 0.000 2.110 138 E HA -0.227 4.157 4.350 0.056 0.000 0.193 138 E C 1.943 178.591 176.600 0.080 0.000 0.988 138 E CA 1.468 57.898 56.400 0.050 0.000 0.804 138 E CB -0.086 29.628 29.700 0.023 0.000 0.745 138 E HN 0.283 nan 8.360 nan 0.000 0.458 139 M N 0.381 120.043 119.600 0.103 0.000 2.099 139 M HA -0.043 4.471 4.480 0.056 0.000 0.262 139 M C 2.049 178.452 176.300 0.172 0.000 1.067 139 M CA 2.068 57.460 55.300 0.153 0.000 1.124 139 M CB -0.651 32.057 32.600 0.180 0.000 1.353 139 M HN 0.048 nan 8.290 nan 0.000 0.410 140 G N -0.233 108.670 108.800 0.171 0.000 2.446 140 G HA2 -0.223 3.771 3.960 0.056 0.000 0.217 140 G HA3 -0.223 3.771 3.960 0.056 0.000 0.217 140 G C 1.541 176.544 174.900 0.171 0.000 1.168 140 G CA 0.953 46.180 45.100 0.212 0.000 0.771 140 G HN 0.504 nan 8.290 nan 0.000 0.551 141 E N 0.187 120.451 120.200 0.106 0.000 2.051 141 E HA -0.107 4.277 4.350 0.056 0.000 0.192 141 E C 2.848 179.471 176.600 0.038 0.000 0.991 141 E CA 1.463 57.895 56.400 0.053 0.000 0.799 141 E CB -0.606 29.120 29.700 0.044 0.000 0.748 141 E HN 0.346 nan 8.360 nan 0.000 0.449 142 T N 2.081 116.676 114.554 0.069 0.000 2.652 142 T HA -0.141 4.243 4.350 0.056 0.000 0.267 142 T C 2.139 176.878 174.700 0.064 0.000 1.039 142 T CA 1.130 63.271 62.100 0.068 0.000 1.153 142 T CB -0.321 68.606 68.868 0.099 0.000 0.863 142 T HN 0.112 nan 8.240 nan 0.000 0.428 143 L N 0.383 121.676 121.223 0.115 0.000 2.017 143 L HA -0.084 4.290 4.340 0.056 0.000 0.208 143 L C 2.531 179.390 176.870 -0.019 0.000 1.073 143 L CA 0.882 55.813 54.840 0.152 0.000 0.745 143 L CB -0.714 41.543 42.059 0.331 0.000 0.894 143 L HN 0.230 nan 8.230 nan 0.000 0.432 144 L N -0.028 121.084 121.223 -0.185 0.000 2.012 144 L HA -0.194 4.180 4.340 0.056 0.000 0.210 144 L C 2.765 179.457 176.870 -0.296 0.000 1.073 144 L CA 1.782 56.288 54.840 -0.556 0.000 0.748 144 L CB -0.654 41.165 42.059 -0.400 0.000 0.891 144 L HN 0.109 nan 8.230 nan 0.000 0.431 145 R N 0.093 120.514 120.500 -0.133 0.000 2.120 145 R HA 0.020 4.394 4.340 0.056 0.000 0.234 145 R C 2.193 178.470 176.300 -0.040 0.000 1.123 145 R CA 1.208 57.264 56.100 -0.072 0.000 0.975 145 R CB -1.397 28.885 30.300 -0.029 0.000 0.866 145 R HN 0.568 nan 8.270 nan 0.000 0.446 146 A N 0.375 123.180 122.820 -0.025 0.000 1.897 146 A HA -0.062 4.292 4.320 0.056 0.000 0.215 146 A C 2.425 180.026 177.584 0.028 0.000 1.181 146 A CA 1.229 53.277 52.037 0.018 0.000 0.620 146 A CB -0.421 18.598 19.000 0.031 0.000 0.821 146 A HN 0.088 nan 8.150 nan 0.000 0.443 147 V N 0.025 119.916 119.914 -0.039 0.000 2.453 147 V HA -0.221 3.933 4.120 0.056 0.000 0.247 147 V C 2.490 178.594 176.094 0.018 0.000 1.048 147 V CA 2.148 64.434 62.300 -0.024 0.000 1.049 147 V CB -0.553 31.194 31.823 -0.126 0.000 0.672 147 V HN 0.769 nan 8.190 nan 0.000 0.457 148 E N -0.088 120.075 120.200 -0.062 0.000 2.051 148 E HA -0.246 4.138 4.350 0.056 0.000 0.192 148 E C 2.439 179.058 176.600 0.032 0.000 0.991 148 E CA 1.552 57.931 56.400 -0.035 0.000 0.799 148 E CB -0.202 29.452 29.700 -0.076 0.000 0.748 148 E HN 0.499 nan 8.360 nan 0.000 0.449 149 S N -0.778 114.950 115.700 0.046 0.000 2.370 149 S HA -0.227 4.276 4.470 0.056 0.000 0.226 149 S C 1.834 176.506 174.600 0.121 0.000 1.033 149 S CA 1.458 59.696 58.200 0.063 0.000 1.011 149 S CB -0.510 62.728 63.200 0.063 0.000 0.852 149 S HN 0.544 nan 8.310 nan 0.000 0.457 150 Y N 1.678 122.023 120.300 0.075 0.000 2.181 150 Y HA -0.003 4.580 4.550 0.055 0.000 0.288 150 Y C 1.914 177.957 175.900 0.238 0.000 1.146 150 Y CA 1.680 59.895 58.100 0.192 0.000 1.164 150 Y CB -0.301 38.242 38.460 0.139 0.000 0.982 150 Y HN 0.235 nan 8.280 nan 0.000 0.515 151 L N -0.455 120.916 121.223 0.247 0.000 2.201 151 L HA -0.207 4.167 4.340 0.056 0.000 0.212 151 L C 2.228 179.116 176.870 0.031 0.000 1.105 151 L CA 0.883 55.815 54.840 0.152 0.000 0.775 151 L CB -0.466 41.681 42.059 0.145 0.000 0.913 151 L HN 0.325 nan 8.230 nan 0.000 0.440 152 L N -0.528 120.696 121.223 0.001 0.000 2.109 152 L HA -0.078 4.296 4.340 0.056 0.000 0.207 152 L C 2.660 179.463 176.870 -0.112 0.000 1.086 152 L CA 0.906 55.722 54.840 -0.040 0.000 0.760 152 L CB -0.501 41.540 42.059 -0.030 0.000 0.910 152 L HN 0.190 nan 8.230 nan 0.000 0.437 153 A N -1.925 120.781 122.820 -0.190 0.000 2.169 153 A HA -0.021 4.333 4.320 0.056 0.000 0.212 153 A C 0.593 177.751 177.584 -0.710 0.000 1.153 153 A CA 0.498 52.291 52.037 -0.407 0.000 0.756 153 A CB -0.220 18.513 19.000 -0.445 0.000 0.813 153 A HN 0.389 nan 8.150 nan 0.000 0.471 154 H N -0.095 118.808 119.070 -0.278 0.000 2.569 154 H HA 0.174 4.763 4.556 0.056 0.000 0.247 154 H C 0.923 176.164 175.328 -0.146 0.000 1.346 154 H CA 0.400 56.284 56.048 -0.273 0.000 1.502 154 H CB 0.821 30.270 29.762 -0.522 0.000 1.512 154 H HN 0.468 nan 8.280 nan 0.000 0.502 155 S N 0.969 116.646 115.700 -0.038 0.000 2.419 155 S HA -0.168 4.335 4.470 0.056 0.000 0.233 155 S C 0.951 175.561 174.600 0.016 0.000 1.016 155 S CA 1.452 59.647 58.200 -0.007 0.000 0.974 155 S CB 0.006 63.192 63.200 -0.023 0.000 0.786 155 S HN 0.371 nan 8.310 nan 0.000 0.492 156 D N 2.099 122.506 120.400 0.011 0.000 2.347 156 D HA 0.370 5.043 4.640 0.056 0.000 0.215 156 D C 0.672 176.967 176.300 -0.009 0.000 0.976 156 D CA 0.822 54.824 54.000 0.004 0.000 0.884 156 D CB -0.048 40.748 40.800 -0.006 0.000 0.915 156 D HN 0.624 nan 8.370 nan 0.000 0.526 157 A N 0.075 122.903 122.820 0.013 0.000 2.366 157 A HA 0.322 4.676 4.320 0.056 0.000 0.272 157 A C -0.507 177.121 177.584 0.073 0.000 1.135 157 A CA -0.373 51.633 52.037 -0.052 0.000 0.804 157 A CB -0.153 18.885 19.000 0.063 0.000 1.064 157 A HN 0.295 nan 8.150 nan 0.000 0.499 158 Y N 0.022 120.358 120.300 0.061 0.000 3.929 158 Y HA -0.274 4.312 4.550 0.060 0.000 0.225 158 Y C 0.765 176.690 175.900 0.041 0.000 1.200 158 Y CA 1.035 59.164 58.100 0.048 0.000 1.791 158 Y CB -2.566 35.925 38.460 0.051 0.000 1.561 158 Y HN 0.887 nan 8.280 nan 0.000 0.657 159 N N 0.000 118.764 118.700 0.107 0.000 1.763 159 N HA 0.000 4.774 4.740 0.056 0.000 0.220 159 N CA 0.000 53.100 53.050 0.084 0.000 0.885 159 N CB 0.000 38.515 38.487 0.046 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667