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 3tmk_1_G DATA FIRST_RESID 2 DATA SEQUENCE MGRGKLILIE GLDRTGKTTQ CNILYKKLQP NCKLLKFPER STRIGGLINE DATA SEQUENCE YLTDDSFQLS DQAIHLLFSA NRWEIVDKIK KDLLEGKNIV MDRYVYSGVA DATA SEQUENCE YSAAKGTNGM DLDWCLQPDV GLLKPDLTLF LSTQDVDNNA EKSGFGDERY DATA SEQUENCE ETVKFQEKVK QTFMKLLDKE IRKGDESITI VDVTNKGIQE VEALIWQIVE DATA SEQUENCE PVLSTHIDHD KFSFF 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.300 55.300 0.001 0.000 0.988 2 M CB 0.000 32.639 32.600 0.065 0.000 1.302 3 G N 1.080 109.927 108.800 0.078 0.000 2.644 3 G HA2 0.804 4.764 3.960 0.000 0.000 0.307 3 G HA3 0.804 4.764 3.960 0.000 0.000 0.307 3 G C -1.297 173.667 174.900 0.107 0.000 1.250 3 G CA -0.792 44.316 45.100 0.013 0.000 0.996 3 G HN 0.521 nan 8.290 nan 0.000 0.489 4 R N -1.265 119.253 120.500 0.030 0.000 2.867 4 R HA 0.756 5.096 4.340 0.000 0.000 0.268 4 R C 0.393 176.687 176.300 -0.009 0.000 1.014 4 R CA -0.595 55.554 56.100 0.082 0.000 0.946 4 R CB 0.808 31.099 30.300 -0.015 0.000 1.208 4 R HN 0.796 nan 8.270 nan 0.000 0.477 5 G N 1.013 109.828 108.800 0.025 0.000 2.716 5 G HA2 0.251 4.211 3.960 0.000 0.000 0.251 5 G HA3 0.251 4.211 3.960 0.000 0.000 0.251 5 G C -0.857 174.026 174.900 -0.028 0.000 1.224 5 G CA -0.475 44.632 45.100 0.011 0.000 0.891 5 G HN 0.400 nan 8.290 nan 0.000 0.561 6 K N -1.160 119.227 120.400 -0.022 0.000 2.203 6 K HA 0.533 4.853 4.320 0.000 0.000 0.251 6 K C -0.770 175.819 176.600 -0.020 0.000 0.944 6 K CA -0.691 55.570 56.287 -0.044 0.000 0.829 6 K CB 2.042 34.511 32.500 -0.051 0.000 1.125 6 K HN 0.259 nan 8.250 nan 0.000 0.430 7 L N 3.811 125.014 121.223 -0.032 0.000 2.262 7 L HA 0.462 4.802 4.340 0.000 0.000 0.288 7 L C -1.381 175.469 176.870 -0.033 0.000 1.035 7 L CA -0.330 54.490 54.840 -0.033 0.000 0.820 7 L CB 0.532 42.563 42.059 -0.046 0.000 1.204 7 L HN 0.482 nan 8.230 nan 0.000 0.424 8 I N 6.396 126.956 120.570 -0.016 0.000 2.330 8 I HA 0.328 4.498 4.170 0.000 0.000 0.289 8 I C -0.464 175.659 176.117 0.010 0.000 1.001 8 I CA -0.629 60.673 61.300 0.002 0.000 1.193 8 I CB 1.351 39.364 38.000 0.023 0.000 1.345 8 I HN 0.495 nan 8.210 nan 0.000 0.461 9 L N 8.157 129.400 121.223 0.034 0.000 2.329 9 L HA 0.657 4.997 4.340 0.000 0.000 0.279 9 L C -1.019 175.913 176.870 0.103 0.000 1.014 9 L CA -0.166 54.717 54.840 0.071 0.000 0.814 9 L CB 1.480 43.610 42.059 0.119 0.000 1.257 9 L HN 0.330 nan 8.230 nan 0.000 0.424 10 I N 4.671 125.303 120.570 0.103 0.000 2.378 10 I HA 0.549 4.719 4.170 0.000 0.000 0.291 10 I C -0.016 176.176 176.117 0.125 0.000 0.992 10 I CA -0.018 61.334 61.300 0.085 0.000 1.154 10 I CB 1.508 39.536 38.000 0.047 0.000 1.315 10 I HN 0.611 nan 8.210 nan 0.000 0.448 11 E N 3.160 123.434 120.200 0.124 0.000 2.423 11 E HA 0.898 5.248 4.350 0.000 0.000 0.269 11 E C -0.529 176.001 176.600 -0.117 0.000 0.948 11 E CA -0.951 55.554 56.400 0.175 0.000 0.802 11 E CB 2.610 32.553 29.700 0.404 0.000 1.339 11 E HN 0.716 nan 8.360 nan 0.000 0.445 12 G N -0.100 108.556 108.800 -0.240 0.000 2.361 12 G HA2 0.128 4.088 3.960 0.000 0.000 0.305 12 G HA3 0.128 4.088 3.960 0.000 0.000 0.305 12 G C -0.913 173.824 174.900 -0.271 0.000 1.367 12 G CA -0.947 43.693 45.100 -0.767 0.000 0.951 12 G HN 0.289 nan 8.290 nan 0.000 0.615 13 L N 0.116 121.192 121.223 -0.245 0.000 2.394 13 L HA 0.240 4.580 4.340 0.000 0.000 0.229 13 L C 0.888 177.844 176.870 0.143 0.000 1.225 13 L CA -0.312 54.585 54.840 0.095 0.000 0.829 13 L CB 0.121 42.196 42.059 0.027 0.000 1.195 13 L HN 0.534 nan 8.230 nan 0.000 0.548 14 D N -0.202 120.335 120.400 0.227 0.000 2.354 14 D HA 0.134 4.775 4.640 0.000 0.000 0.247 14 D C -0.018 176.337 176.300 0.092 0.000 1.138 14 D CA -0.250 53.860 54.000 0.183 0.000 0.958 14 D CB 0.726 41.671 40.800 0.242 0.000 1.144 14 D HN 0.353 nan 8.370 nan 0.000 0.458 15 R N -0.350 120.191 120.500 0.069 0.000 3.267 15 R HA -0.144 4.196 4.340 0.000 0.000 0.254 15 R C 0.283 176.585 176.300 0.003 0.000 0.993 15 R CA 0.811 56.933 56.100 0.038 0.000 0.670 15 R CB -2.258 28.070 30.300 0.046 0.000 1.125 15 R HN 0.558 nan 8.270 nan 0.000 0.434 16 T N -4.348 110.196 114.554 -0.016 0.000 3.332 16 T HA 0.370 4.720 4.350 0.000 0.000 0.304 16 T C 1.036 175.705 174.700 -0.052 0.000 0.971 16 T CA 0.204 62.269 62.100 -0.058 0.000 0.954 16 T CB 1.391 70.183 68.868 -0.126 0.000 1.175 16 T HN 0.760 nan 8.240 nan 0.000 0.519 17 G N 2.243 111.029 108.800 -0.023 0.000 2.198 17 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 17 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 17 G C 0.794 175.685 174.900 -0.015 0.000 1.025 17 G CA 0.751 45.842 45.100 -0.016 0.000 0.769 17 G HN 0.592 nan 8.290 nan 0.000 0.507 18 K N -0.713 119.678 120.400 -0.016 0.000 2.026 18 K HA -0.067 4.253 4.320 0.000 0.000 0.208 18 K C 2.697 179.302 176.600 0.009 0.000 1.048 18 K CA 1.863 58.146 56.287 -0.007 0.000 0.929 18 K CB -0.295 32.207 32.500 0.003 0.000 0.713 18 K HN 0.402 nan 8.250 nan 0.000 0.439 19 T N 0.651 115.212 114.554 0.012 0.000 2.746 19 T HA -0.134 4.216 4.350 0.000 0.000 0.267 19 T C 1.926 176.634 174.700 0.014 0.000 1.039 19 T CA 1.780 63.887 62.100 0.010 0.000 1.142 19 T CB -0.458 68.416 68.868 0.010 0.000 0.866 19 T HN 0.263 nan 8.240 nan 0.000 0.444 20 T N 2.343 116.905 114.554 0.012 0.000 2.622 20 T HA -0.145 4.205 4.350 0.000 0.000 0.266 20 T C 2.195 176.907 174.700 0.020 0.000 1.047 20 T CA 1.079 63.187 62.100 0.014 0.000 1.159 20 T CB -0.329 68.543 68.868 0.006 0.000 0.863 20 T HN 0.289 nan 8.240 nan 0.000 0.422 21 Q N 0.259 120.069 119.800 0.018 0.000 2.124 21 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 21 Q C 2.750 178.778 176.000 0.048 0.000 0.977 21 Q CA 1.010 56.830 55.803 0.028 0.000 0.850 21 Q CB -1.098 27.652 28.738 0.021 0.000 0.901 21 Q HN 0.559 nan 8.270 nan 0.000 0.429 22 C N 1.216 120.543 119.300 0.044 0.000 2.440 22 C HA -0.056 4.405 4.460 0.000 0.000 0.278 22 C C 2.405 177.454 174.990 0.097 0.000 1.295 22 C CA 0.358 59.412 59.018 0.059 0.000 1.738 22 C CB -0.977 26.777 27.740 0.023 0.000 1.987 22 C HN 0.526 nan 8.230 nan 0.000 0.492 23 N N 0.857 119.608 118.700 0.084 0.000 2.244 23 N HA -0.002 4.738 4.740 0.000 0.000 0.183 23 N C 1.553 177.140 175.510 0.129 0.000 1.016 23 N CA 1.126 54.261 53.050 0.142 0.000 0.866 23 N CB -0.257 38.285 38.487 0.091 0.000 0.980 23 N HN 0.509 nan 8.380 nan 0.000 0.430 24 I N 0.628 121.238 120.570 0.067 0.000 2.113 24 I HA -0.256 3.914 4.170 0.000 0.000 0.238 24 I C 2.234 178.367 176.117 0.026 0.000 1.070 24 I CA 0.671 61.984 61.300 0.022 0.000 1.332 24 I CB -0.200 37.804 38.000 0.006 0.000 1.044 24 I HN 0.044 nan 8.210 nan 0.000 0.402 25 L N 0.207 121.475 121.223 0.075 0.000 2.013 25 L HA -0.293 4.047 4.340 0.000 0.000 0.212 25 L C 2.469 179.418 176.870 0.132 0.000 1.073 25 L CA 2.010 56.919 54.840 0.114 0.000 0.753 25 L CB -1.137 41.016 42.059 0.157 0.000 0.890 25 L HN 0.317 nan 8.230 nan 0.000 0.432 26 Y N 0.377 120.689 120.300 0.020 0.000 2.128 26 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 26 Y C 2.502 178.401 175.900 -0.002 0.000 1.154 26 Y CA 2.243 60.350 58.100 0.012 0.000 1.149 26 Y CB -0.372 38.088 38.460 0.001 0.000 0.976 26 Y HN 0.167 nan 8.280 nan 0.000 0.505 27 K N 0.335 120.599 120.400 -0.226 0.000 2.032 27 K HA -0.205 4.115 4.320 0.000 0.000 0.209 27 K C 2.219 178.677 176.600 -0.236 0.000 1.048 27 K CA 1.919 58.015 56.287 -0.318 0.000 0.927 27 K CB -0.242 32.167 32.500 -0.152 0.000 0.712 27 K HN 0.164 nan 8.250 nan 0.000 0.441 28 K N 0.678 120.981 120.400 -0.161 0.000 2.020 28 K HA -0.126 4.194 4.320 0.000 0.000 0.212 28 K C 1.716 178.245 176.600 -0.118 0.000 1.050 28 K CA 1.496 57.677 56.287 -0.177 0.000 0.929 28 K CB -0.086 32.276 32.500 -0.231 0.000 0.714 28 K HN 0.061 nan 8.250 nan 0.000 0.443 29 L N 0.539 121.733 121.223 -0.048 0.000 2.478 29 L HA -0.012 4.328 4.340 0.000 0.000 0.223 29 L C 0.971 177.813 176.870 -0.046 0.000 1.140 29 L CA 0.057 54.906 54.840 0.016 0.000 0.842 29 L CB -0.204 41.917 42.059 0.103 0.000 0.953 29 L HN 0.291 nan 8.230 nan 0.000 0.452 30 Q N 0.996 120.694 119.800 -0.170 0.000 2.432 30 Q HA -0.003 4.337 4.340 0.000 0.000 0.264 30 Q C -1.193 174.745 176.000 -0.102 0.000 1.035 30 Q CA -0.897 54.789 55.803 -0.195 0.000 0.908 30 Q CB 0.977 29.495 28.738 -0.366 0.000 1.280 30 Q HN -0.019 nan 8.270 nan 0.000 0.455 31 P HA -0.018 nan 4.420 nan 0.000 0.234 31 P C -0.034 177.265 177.300 -0.003 0.000 1.175 31 P CA 0.590 63.660 63.100 -0.049 0.000 0.801 31 P CB 0.252 31.935 31.700 -0.027 0.000 0.891 32 N N 0.264 118.971 118.700 0.012 0.000 3.210 32 N HA 0.094 4.834 4.740 0.000 0.000 0.314 32 N C -1.200 174.349 175.510 0.065 0.000 1.291 32 N CA -0.053 53.020 53.050 0.040 0.000 1.202 32 N CB -1.230 37.279 38.487 0.037 0.000 1.475 32 N HN 0.064 nan 8.380 nan 0.000 0.554 33 C N 0.928 120.287 119.300 0.097 0.000 3.171 33 C HA 0.531 4.991 4.460 0.000 0.000 0.336 33 C C -1.624 173.542 174.990 0.294 0.000 1.198 33 C CA -0.950 58.169 59.018 0.168 0.000 1.319 33 C CB 0.916 28.762 27.740 0.176 0.000 1.682 33 C HN 0.405 nan 8.230 nan 0.000 0.497 34 K N 3.122 123.649 120.400 0.211 0.000 2.328 34 K HA 0.756 5.076 4.320 0.000 0.000 0.246 34 K C -1.468 175.061 176.600 -0.119 0.000 0.955 34 K CA -0.710 55.627 56.287 0.083 0.000 0.817 34 K CB 2.371 34.880 32.500 0.015 0.000 1.208 34 K HN 0.513 nan 8.250 nan 0.000 0.432 35 L N 2.155 123.105 121.223 -0.455 0.000 2.346 35 L HA 0.578 4.918 4.340 0.000 0.000 0.276 35 L C -1.672 174.994 176.870 -0.339 0.000 1.006 35 L CA -0.863 53.661 54.840 -0.526 0.000 0.817 35 L CB 1.639 43.078 42.059 -1.034 0.000 1.272 35 L HN 0.609 nan 8.230 nan 0.000 0.421 36 L N 4.192 125.253 121.223 -0.271 0.000 2.464 36 L HA 0.625 4.965 4.340 0.000 0.000 0.266 36 L C -1.503 175.174 176.870 -0.321 0.000 0.965 36 L CA -0.379 54.274 54.840 -0.312 0.000 0.833 36 L CB 1.776 43.645 42.059 -0.316 0.000 1.296 36 L HN 0.723 nan 8.230 nan 0.000 0.405 37 K N 3.740 123.920 120.400 -0.367 0.000 2.378 37 K HA 0.695 5.015 4.320 0.000 0.000 0.252 37 K C -1.856 174.545 176.600 -0.333 0.000 0.931 37 K CA -0.424 55.715 56.287 -0.246 0.000 0.794 37 K CB 1.273 33.698 32.500 -0.125 0.000 1.181 37 K HN 0.482 nan 8.250 nan 0.000 0.425 38 F N 4.030 124.017 119.950 0.062 0.000 2.508 38 F HA 0.427 4.954 4.527 0.000 0.000 0.325 38 F C -1.867 173.990 175.800 0.095 0.000 1.090 38 F CA -2.375 55.679 58.000 0.090 0.000 0.945 38 F CB 1.484 40.551 39.000 0.113 0.000 1.156 38 F HN 0.420 nan 8.300 nan 0.000 0.463 39 P HA -0.006 nan 4.420 nan 0.000 0.269 39 P C -0.501 176.937 177.300 0.230 0.000 1.209 39 P CA -0.120 63.233 63.100 0.422 0.000 0.776 39 P CB 0.884 32.826 31.700 0.403 0.000 0.876 40 E N 2.920 123.262 120.200 0.236 0.000 1.936 40 E HA 0.060 4.411 4.350 0.000 0.000 0.267 40 E C 0.791 177.425 176.600 0.057 0.000 1.076 40 E CA -0.259 56.170 56.400 0.049 0.000 0.870 40 E CB 0.111 29.824 29.700 0.022 0.000 1.093 40 E HN 0.280 nan 8.360 nan 0.000 0.411 41 R N 1.003 121.519 120.500 0.027 0.000 2.357 41 R HA -0.059 4.281 4.340 0.000 0.000 0.202 41 R C 1.919 178.213 176.300 -0.010 0.000 1.047 41 R CA 0.658 56.760 56.100 0.003 0.000 1.034 41 R CB 0.007 30.303 30.300 -0.006 0.000 0.875 41 R HN 0.221 nan 8.270 nan 0.000 0.473 42 S N 0.718 116.414 115.700 -0.006 0.000 2.436 42 S HA -0.083 4.387 4.470 0.000 0.000 0.228 42 S C 1.268 175.867 174.600 -0.002 0.000 1.014 42 S CA 0.739 58.934 58.200 -0.009 0.000 0.950 42 S CB -0.106 63.085 63.200 -0.014 0.000 0.784 42 S HN 0.399 nan 8.310 nan 0.000 0.504 43 T N -0.438 114.121 114.554 0.009 0.000 2.788 43 T HA 0.405 4.755 4.350 0.000 0.000 0.280 43 T C 1.181 175.883 174.700 0.003 0.000 0.984 43 T CA -0.854 61.254 62.100 0.014 0.000 0.972 43 T CB 0.587 69.475 68.868 0.033 0.000 1.039 43 T HN 0.198 nan 8.240 nan 0.000 0.530 44 R N 0.165 120.668 120.500 0.005 0.000 2.092 44 R HA 0.046 4.386 4.340 0.000 0.000 0.231 44 R C 2.310 178.605 176.300 -0.009 0.000 1.119 44 R CA 0.998 57.097 56.100 -0.001 0.000 0.970 44 R CB -0.875 29.428 30.300 0.006 0.000 0.864 44 R HN 0.660 nan 8.270 nan 0.000 0.440 45 I N 0.604 121.172 120.570 -0.003 0.000 2.315 45 I HA -0.136 4.034 4.170 0.000 0.000 0.248 45 I C 2.574 178.662 176.117 -0.048 0.000 1.117 45 I CA 1.436 62.725 61.300 -0.019 0.000 1.404 45 I CB -0.596 37.402 38.000 -0.002 0.000 1.071 45 I HN 0.237 nan 8.210 nan 0.000 0.419 46 G N 0.393 109.180 108.800 -0.022 0.000 2.422 46 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 46 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 46 G C 1.744 176.605 174.900 -0.065 0.000 1.146 46 G CA 0.792 45.876 45.100 -0.028 0.000 0.769 46 G HN 0.493 nan 8.290 nan 0.000 0.547 47 G N 0.894 109.658 108.800 -0.060 0.000 2.418 47 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 47 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 47 G C 1.793 176.605 174.900 -0.147 0.000 1.158 47 G CA 0.720 45.769 45.100 -0.085 0.000 0.771 47 G HN 0.425 nan 8.290 nan 0.000 0.545 48 L N -0.007 121.138 121.223 -0.130 0.000 2.046 48 L HA -0.019 4.321 4.340 0.000 0.000 0.208 48 L C 2.868 179.590 176.870 -0.247 0.000 1.077 48 L CA 0.715 55.452 54.840 -0.172 0.000 0.747 48 L CB -0.370 41.672 42.059 -0.029 0.000 0.896 48 L HN 0.199 nan 8.230 nan 0.000 0.432 49 I N 0.005 120.435 120.570 -0.234 0.000 2.226 49 I HA -0.323 3.847 4.170 0.000 0.000 0.245 49 I C 2.377 178.388 176.117 -0.176 0.000 1.100 49 I CA 1.387 62.497 61.300 -0.317 0.000 1.374 49 I CB -0.414 37.309 38.000 -0.462 0.000 1.057 49 I HN 0.354 nan 8.210 nan 0.000 0.413 50 N N 1.168 119.774 118.700 -0.156 0.000 2.036 50 N HA -0.240 4.500 4.740 0.000 0.000 0.195 50 N C 1.749 177.141 175.510 -0.197 0.000 1.037 50 N CA 1.799 54.775 53.050 -0.125 0.000 0.855 50 N CB -0.100 38.324 38.487 -0.105 0.000 1.033 50 N HN 0.321 nan 8.380 nan 0.000 0.423 51 E N -1.234 118.754 120.200 -0.353 0.000 2.085 51 E HA -0.246 4.104 4.350 0.000 0.000 0.194 51 E C 1.764 178.047 176.600 -0.529 0.000 0.994 51 E CA 1.160 57.222 56.400 -0.564 0.000 0.801 51 E CB -0.350 28.688 29.700 -1.104 0.000 0.743 51 E HN 0.553 nan 8.360 nan 0.000 0.453 52 Y N 1.390 121.338 120.300 -0.586 0.000 2.181 52 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 52 Y C 1.997 177.807 175.900 -0.150 0.000 1.146 52 Y CA 1.398 59.380 58.100 -0.198 0.000 1.164 52 Y CB -0.109 38.303 38.460 -0.079 0.000 0.982 52 Y HN -0.062 nan 8.280 nan 0.000 0.515 53 L N -0.675 120.504 121.223 -0.073 0.000 2.095 53 L HA -0.139 4.201 4.340 0.000 0.000 0.204 53 L C 2.562 179.335 176.870 -0.162 0.000 1.080 53 L CA 1.730 56.484 54.840 -0.143 0.000 0.759 53 L CB -0.838 41.214 42.059 -0.013 0.000 0.914 53 L HN 0.362 nan 8.230 nan 0.000 0.439 54 T N -4.384 110.092 114.554 -0.130 0.000 3.043 54 T HA -0.081 4.269 4.350 0.000 0.000 0.263 54 T C 0.622 175.262 174.700 -0.100 0.000 1.094 54 T CA 0.287 62.328 62.100 -0.099 0.000 1.127 54 T CB -0.040 68.779 68.868 -0.081 0.000 0.905 54 T HN 0.056 nan 8.240 nan 0.000 0.490 55 D N 2.186 122.511 120.400 -0.125 0.000 2.454 55 D HA 0.178 4.818 4.640 0.000 0.000 0.247 55 D C 0.237 176.482 176.300 -0.093 0.000 1.129 55 D CA -0.804 53.152 54.000 -0.074 0.000 0.877 55 D CB 1.046 41.833 40.800 -0.023 0.000 1.082 55 D HN 0.200 nan 8.370 nan 0.000 0.537 56 D N 1.459 121.795 120.400 -0.107 0.000 2.390 56 D HA -0.078 4.562 4.640 0.000 0.000 0.235 56 D C 0.593 176.849 176.300 -0.074 0.000 1.040 56 D CA 0.236 54.153 54.000 -0.137 0.000 0.923 56 D CB 0.265 41.001 40.800 -0.105 0.000 0.886 56 D HN 0.100 nan 8.370 nan 0.000 0.532 57 S N -0.788 114.904 115.700 -0.014 0.000 2.483 57 S HA 0.105 4.575 4.470 0.000 0.000 0.221 57 S C 0.274 174.904 174.600 0.049 0.000 1.030 57 S CA -0.718 57.488 58.200 0.011 0.000 0.925 57 S CB -0.127 63.086 63.200 0.022 0.000 0.795 57 S HN 0.308 nan 8.310 nan 0.000 0.511 58 F N 4.217 124.120 119.950 -0.077 0.000 2.590 58 F HA 0.095 4.622 4.527 0.000 0.000 0.389 58 F C 0.482 176.279 175.800 -0.005 0.000 1.049 58 F CA -0.045 57.935 58.000 -0.034 0.000 1.199 58 F CB 0.399 39.382 39.000 -0.029 0.000 1.058 58 F HN 0.045 nan 8.300 nan 0.000 0.556 59 Q N 6.465 126.080 119.800 -0.310 0.000 2.256 59 Q HA 0.520 4.860 4.340 0.000 0.000 0.254 59 Q C -1.319 174.612 176.000 -0.115 0.000 0.916 59 Q CA -0.746 54.969 55.803 -0.148 0.000 0.932 59 Q CB 2.145 30.793 28.738 -0.150 0.000 1.207 59 Q HN 0.620 nan 8.270 nan 0.000 0.426 60 L N 1.536 122.830 121.223 0.118 0.000 2.641 60 L HA 0.173 4.513 4.340 0.000 0.000 0.261 60 L C -0.414 176.549 176.870 0.155 0.000 0.926 60 L CA -0.181 54.741 54.840 0.136 0.000 0.917 60 L CB 2.040 44.251 42.059 0.254 0.000 1.361 60 L HN 0.710 nan 8.230 nan 0.000 0.417 61 S N 1.641 117.387 115.700 0.076 0.000 2.576 61 S HA 0.154 4.624 4.470 0.000 0.000 0.272 61 S C 0.688 175.340 174.600 0.087 0.000 1.352 61 S CA -0.084 58.159 58.200 0.070 0.000 1.021 61 S CB 0.646 63.866 63.200 0.033 0.000 0.887 61 S HN 0.640 nan 8.310 nan 0.000 0.542 62 D N 1.696 122.149 120.400 0.089 0.000 2.116 62 D HA -0.133 4.507 4.640 0.000 0.000 0.193 62 D C 2.076 178.458 176.300 0.136 0.000 0.998 62 D CA 1.871 55.940 54.000 0.114 0.000 0.836 62 D CB -0.427 40.410 40.800 0.061 0.000 0.951 62 D HN 0.719 nan 8.370 nan 0.000 0.449 63 Q N 0.419 120.267 119.800 0.080 0.000 2.079 63 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 63 Q C 2.125 178.278 176.000 0.256 0.000 0.974 63 Q CA 1.479 57.398 55.803 0.193 0.000 0.840 63 Q CB -0.380 28.405 28.738 0.080 0.000 0.898 63 Q HN 0.275 nan 8.270 nan 0.000 0.430 64 A N 0.474 123.375 122.820 0.135 0.000 1.858 64 A HA -0.176 4.144 4.320 0.000 0.000 0.216 64 A C 2.092 179.705 177.584 0.049 0.000 1.190 64 A CA 1.400 53.491 52.037 0.091 0.000 0.617 64 A CB -0.715 18.312 19.000 0.046 0.000 0.827 64 A HN 0.370 nan 8.150 nan 0.000 0.443 65 I N -0.659 119.896 120.570 -0.024 0.000 2.179 65 I HA -0.236 3.934 4.170 0.000 0.000 0.242 65 I C 2.200 178.332 176.117 0.024 0.000 1.088 65 I CA 2.361 63.539 61.300 -0.203 0.000 1.357 65 I CB -0.708 36.914 38.000 -0.631 0.000 1.051 65 I HN 0.594 nan 8.210 nan 0.000 0.409 66 H N 0.205 119.369 119.070 0.156 0.000 2.353 66 H HA -0.188 4.368 4.556 0.000 0.000 0.298 66 H C 2.089 177.531 175.328 0.191 0.000 1.103 66 H CA 2.452 58.667 56.048 0.278 0.000 1.293 66 H CB -0.243 29.712 29.762 0.323 0.000 1.372 66 H HN 0.393 nan 8.280 nan 0.000 0.501 67 L N -0.248 121.114 121.223 0.233 0.000 2.141 67 L HA -0.128 4.212 4.340 0.000 0.000 0.209 67 L C 2.402 179.284 176.870 0.020 0.000 1.094 67 L CA 0.600 55.506 54.840 0.111 0.000 0.763 67 L CB -0.267 41.869 42.059 0.129 0.000 0.908 67 L HN 0.364 nan 8.230 nan 0.000 0.437 68 L N -1.538 119.670 121.223 -0.025 0.000 2.093 68 L HA -0.192 4.148 4.340 0.000 0.000 0.208 68 L C 2.536 179.344 176.870 -0.102 0.000 1.085 68 L CA 1.140 55.923 54.840 -0.096 0.000 0.755 68 L CB -0.440 41.499 42.059 -0.200 0.000 0.904 68 L HN 0.134 nan 8.230 nan 0.000 0.435 69 F N -0.165 119.709 119.950 -0.127 0.000 2.134 69 F HA -0.245 4.282 4.527 0.000 0.000 0.299 69 F C 3.008 178.663 175.800 -0.243 0.000 1.097 69 F CA 1.733 59.629 58.000 -0.173 0.000 1.264 69 F CB -0.716 38.150 39.000 -0.222 0.000 1.001 69 F HN 0.011 nan 8.300 nan 0.000 0.479 70 S N -0.377 115.287 115.700 -0.060 0.000 2.368 70 S HA -0.112 4.358 4.470 0.000 0.000 0.224 70 S C 2.295 176.915 174.600 0.033 0.000 1.029 70 S CA 1.022 59.147 58.200 -0.125 0.000 0.988 70 S CB -0.527 62.617 63.200 -0.094 0.000 0.838 70 S HN 0.276 nan 8.310 nan 0.000 0.462 71 A N 1.708 124.580 122.820 0.087 0.000 1.972 71 A HA -0.110 4.210 4.320 0.000 0.000 0.219 71 A C 2.032 179.684 177.584 0.115 0.000 1.169 71 A CA 1.605 53.731 52.037 0.148 0.000 0.635 71 A CB -1.106 17.932 19.000 0.063 0.000 0.810 71 A HN 0.793 nan 8.150 nan 0.000 0.446 72 N N -0.607 118.122 118.700 0.048 0.000 2.149 72 N HA -0.194 4.546 4.740 0.000 0.000 0.188 72 N C 2.002 177.562 175.510 0.084 0.000 1.019 72 N CA 1.231 54.333 53.050 0.086 0.000 0.857 72 N CB -0.087 38.463 38.487 0.106 0.000 0.997 72 N HN 0.522 nan 8.380 nan 0.000 0.426 73 R N -0.518 119.865 120.500 -0.195 0.000 2.062 73 R HA -0.090 4.250 4.340 0.000 0.000 0.229 73 R C 1.953 178.159 176.300 -0.156 0.000 1.128 73 R CA 1.447 57.293 56.100 -0.423 0.000 0.960 73 R CB -0.369 29.398 30.300 -0.887 0.000 0.855 73 R HN 0.376 nan 8.270 nan 0.000 0.432 74 W N 2.048 123.302 121.300 -0.078 0.000 2.392 74 W HA -0.163 4.497 4.660 0.000 0.000 0.279 74 W C 1.999 178.528 176.519 0.017 0.000 1.225 74 W CA 1.171 58.499 57.345 -0.029 0.000 1.233 74 W CB 0.039 29.464 29.460 -0.057 0.000 1.122 74 W HN 0.312 nan 8.180 nan 0.000 0.561 75 E N -0.433 119.910 120.200 0.238 0.000 2.481 75 E HA -0.055 4.295 4.350 0.000 0.000 0.195 75 E C 1.546 178.242 176.600 0.159 0.000 1.047 75 E CA 0.924 57.429 56.400 0.175 0.000 0.867 75 E CB -0.311 29.468 29.700 0.132 0.000 0.858 75 E HN 0.343 nan 8.360 nan 0.000 0.513 76 I N 0.024 120.706 120.570 0.187 0.000 4.244 76 I HA -0.041 4.129 4.170 0.000 0.000 0.318 76 I C 1.978 178.191 176.117 0.161 0.000 1.282 76 I CA -0.062 61.349 61.300 0.185 0.000 1.276 76 I CB 0.868 39.033 38.000 0.275 0.000 1.183 76 I HN -0.007 nan 8.210 nan 0.000 0.431 77 V N 1.365 121.367 119.914 0.146 0.000 2.636 77 V HA -0.325 3.795 4.120 0.000 0.000 0.258 77 V C 1.812 177.953 176.094 0.078 0.000 1.092 77 V CA 2.327 64.685 62.300 0.098 0.000 1.110 77 V CB -0.364 31.451 31.823 -0.013 0.000 0.685 77 V HN 0.400 nan 8.190 nan 0.000 0.481 78 D N -0.606 119.848 120.400 0.090 0.000 2.149 78 D HA -0.109 4.531 4.640 0.000 0.000 0.201 78 D C 2.162 178.488 176.300 0.043 0.000 0.972 78 D CA 1.062 55.099 54.000 0.062 0.000 0.835 78 D CB -0.168 40.674 40.800 0.071 0.000 0.966 78 D HN 0.436 nan 8.370 nan 0.000 0.476 79 K N 0.485 120.918 120.400 0.054 0.000 2.097 79 K HA -0.054 4.266 4.320 0.000 0.000 0.205 79 K C 2.180 178.802 176.600 0.037 0.000 1.050 79 K CA 0.487 56.799 56.287 0.042 0.000 0.938 79 K CB -0.053 32.472 32.500 0.042 0.000 0.718 79 K HN 0.112 nan 8.250 nan 0.000 0.442 80 I N 1.183 121.780 120.570 0.045 0.000 2.127 80 I HA -0.315 3.855 4.170 0.000 0.000 0.241 80 I C 2.655 178.791 176.117 0.031 0.000 1.075 80 I CA 1.330 62.653 61.300 0.039 0.000 1.334 80 I CB -0.263 37.772 38.000 0.058 0.000 1.040 80 I HN 0.185 nan 8.210 nan 0.000 0.405 81 K N 1.098 121.499 120.400 0.002 0.000 2.103 81 K HA -0.255 4.065 4.320 0.000 0.000 0.207 81 K C 2.191 178.789 176.600 -0.005 0.000 1.048 81 K CA 1.506 57.761 56.287 -0.053 0.000 0.930 81 K CB -0.092 32.306 32.500 -0.169 0.000 0.716 81 K HN 0.205 nan 8.250 nan 0.000 0.444 82 K N 0.548 120.954 120.400 0.010 0.000 2.097 82 K HA -0.154 4.166 4.320 0.000 0.000 0.205 82 K C 1.367 177.998 176.600 0.051 0.000 1.050 82 K CA 1.736 58.041 56.287 0.029 0.000 0.938 82 K CB 0.064 32.583 32.500 0.030 0.000 0.718 82 K HN 0.076 nan 8.250 nan 0.000 0.442 83 D N 1.081 121.511 120.400 0.050 0.000 2.084 83 D HA -0.151 4.489 4.640 0.000 0.000 0.196 83 D C 2.058 178.403 176.300 0.075 0.000 0.985 83 D CA 1.048 55.082 54.000 0.057 0.000 0.826 83 D CB -0.241 40.587 40.800 0.045 0.000 0.978 83 D HN 0.210 nan 8.370 nan 0.000 0.456 84 L N 0.457 121.732 121.223 0.087 0.000 2.043 84 L HA -0.182 4.158 4.340 0.000 0.000 0.212 84 L C 2.589 179.530 176.870 0.120 0.000 1.075 84 L CA 0.833 55.739 54.840 0.111 0.000 0.752 84 L CB -0.463 41.707 42.059 0.186 0.000 0.891 84 L HN 0.052 nan 8.230 nan 0.000 0.432 85 L N -0.643 120.650 121.223 0.115 0.000 2.201 85 L HA -0.167 4.173 4.340 0.000 0.000 0.212 85 L C 2.096 179.106 176.870 0.234 0.000 1.105 85 L CA 0.898 55.784 54.840 0.077 0.000 0.775 85 L CB -0.357 41.696 42.059 -0.011 0.000 0.913 85 L HN 0.269 nan 8.230 nan 0.000 0.440 86 E N -0.263 120.028 120.200 0.150 0.000 2.511 86 E HA -0.020 4.330 4.350 0.000 0.000 0.196 86 E C 1.452 178.123 176.600 0.118 0.000 1.066 86 E CA 0.474 56.954 56.400 0.132 0.000 0.871 86 E CB 0.105 29.858 29.700 0.089 0.000 0.863 86 E HN 0.525 nan 8.360 nan 0.000 0.520 87 G N 1.518 110.396 108.800 0.130 0.000 2.195 87 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 87 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 87 G C 0.080 175.022 174.900 0.069 0.000 0.984 87 G CA 0.073 45.231 45.100 0.096 0.000 0.633 87 G HN 0.198 nan 8.290 nan 0.000 0.525 88 K N 0.985 121.427 120.400 0.070 0.000 2.326 88 K HA 0.306 4.626 4.320 0.000 0.000 0.275 88 K C 0.189 176.824 176.600 0.058 0.000 1.018 88 K CA -0.351 55.974 56.287 0.063 0.000 0.962 88 K CB 0.685 33.224 32.500 0.066 0.000 0.953 88 K HN 0.290 nan 8.250 nan 0.000 0.475 89 N N 1.664 120.400 118.700 0.061 0.000 2.495 89 N HA 0.381 5.121 4.740 0.000 0.000 0.280 89 N C -0.649 174.899 175.510 0.064 0.000 1.168 89 N CA -0.387 52.696 53.050 0.055 0.000 0.978 89 N CB 0.863 39.388 38.487 0.063 0.000 1.191 89 N HN 0.309 nan 8.380 nan 0.000 0.497 90 I N 1.424 122.021 120.570 0.044 0.000 2.534 90 I HA 0.213 4.383 4.170 0.000 0.000 0.288 90 I C -0.763 175.364 176.117 0.017 0.000 1.077 90 I CA -0.752 60.564 61.300 0.026 0.000 1.051 90 I CB 2.278 40.276 38.000 -0.003 0.000 1.234 90 I HN 0.077 nan 8.210 nan 0.000 0.425 91 V N 6.778 126.703 119.914 0.019 0.000 2.394 91 V HA 0.479 4.599 4.120 0.000 0.000 0.282 91 V C -0.140 175.928 176.094 -0.043 0.000 1.031 91 V CA -0.373 61.937 62.300 0.018 0.000 0.881 91 V CB 1.593 33.458 31.823 0.069 0.000 0.982 91 V HN 0.676 nan 8.190 nan 0.000 0.451 92 M N 4.147 123.729 119.600 -0.031 0.000 2.326 92 M HA 0.521 5.001 4.480 0.000 0.000 0.306 92 M C -1.501 174.810 176.300 0.019 0.000 1.054 92 M CA -0.579 54.695 55.300 -0.043 0.000 0.922 92 M CB 1.912 34.473 32.600 -0.065 0.000 1.632 92 M HN 0.673 nan 8.290 nan 0.000 0.436 93 D N 5.456 125.868 120.400 0.021 0.000 2.392 93 D HA 0.463 5.103 4.640 0.000 0.000 0.228 93 D C -0.928 175.472 176.300 0.167 0.000 1.074 93 D CA 0.578 54.621 54.000 0.073 0.000 0.838 93 D CB 0.696 41.513 40.800 0.028 0.000 1.067 93 D HN 0.684 nan 8.370 nan 0.000 0.511 94 R N 1.374 122.013 120.500 0.232 0.000 0.993 94 R HA -0.225 4.115 4.340 0.000 0.000 0.431 94 R C -1.437 175.139 176.300 0.460 0.000 1.365 94 R CA 0.245 56.533 56.100 0.314 0.000 1.251 94 R CB -0.967 29.478 30.300 0.242 0.000 3.538 94 R HN 0.654 nan 8.270 nan 0.000 0.512 95 Y N 0.323 120.727 120.300 0.173 0.000 2.789 95 Y HA 0.226 4.776 4.550 0.000 0.000 0.256 95 Y C 1.058 176.836 175.900 -0.204 0.000 1.916 95 Y CA 0.110 58.208 58.100 -0.003 0.000 1.037 95 Y CB 0.007 38.519 38.460 0.086 0.000 3.038 95 Y HN 0.143 nan 8.280 nan 0.000 0.336 96 V N 1.227 120.725 119.914 -0.693 0.000 2.392 96 V HA -0.321 3.799 4.120 0.000 0.000 0.249 96 V C 1.709 177.473 176.094 -0.549 0.000 1.059 96 V CA 2.604 64.348 62.300 -0.927 0.000 1.051 96 V CB -0.923 29.866 31.823 -1.724 0.000 0.658 96 V HN 0.747 nan 8.190 nan 0.000 0.455 97 Y N 0.297 120.564 120.300 -0.055 0.000 2.181 97 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 97 Y C 2.889 178.804 175.900 0.025 0.000 1.146 97 Y CA 1.613 59.758 58.100 0.075 0.000 1.164 97 Y CB -0.951 37.705 38.460 0.326 0.000 0.982 97 Y HN 0.143 nan 8.280 nan 0.000 0.515 98 S N -0.346 115.534 115.700 0.300 0.000 2.356 98 S HA -0.149 4.322 4.470 0.000 0.000 0.223 98 S C 2.453 177.037 174.600 -0.027 0.000 1.032 98 S CA 1.098 59.455 58.200 0.262 0.000 1.005 98 S CB -0.998 62.347 63.200 0.242 0.000 0.867 98 S HN 0.651 nan 8.310 nan 0.000 0.449 99 G N 1.363 110.042 108.800 -0.202 0.000 2.553 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 99 G C 1.469 176.298 174.900 -0.118 0.000 1.195 99 G CA 1.463 46.373 45.100 -0.317 0.000 0.779 99 G HN 0.437 nan 8.290 nan 0.000 0.577 100 V N 1.429 121.283 119.914 -0.101 0.000 2.307 100 V HA -0.056 4.064 4.120 0.000 0.000 0.245 100 V C 3.332 179.388 176.094 -0.063 0.000 1.045 100 V CA 2.043 64.343 62.300 0.001 0.000 1.024 100 V CB -0.947 30.842 31.823 -0.056 0.000 0.651 100 V HN 0.516 nan 8.190 nan 0.000 0.449 101 A N -0.944 121.724 122.820 -0.253 0.000 1.877 101 A HA -0.235 4.085 4.320 0.000 0.000 0.216 101 A C 2.088 179.432 177.584 -0.399 0.000 1.186 101 A CA 2.002 53.738 52.037 -0.502 0.000 0.620 101 A CB -0.805 17.382 19.000 -1.354 0.000 0.822 101 A HN 0.560 nan 8.150 nan 0.000 0.443 102 Y N 0.449 120.544 120.300 -0.341 0.000 2.200 102 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 102 Y C 3.089 178.970 175.900 -0.032 0.000 1.137 102 Y CA 1.582 59.547 58.100 -0.226 0.000 1.163 102 Y CB -0.406 37.921 38.460 -0.222 0.000 0.988 102 Y HN 0.273 nan 8.280 nan 0.000 0.518 103 S N -0.350 115.469 115.700 0.199 0.000 2.355 103 S HA -0.175 4.295 4.470 0.000 0.000 0.222 103 S C 2.323 176.996 174.600 0.120 0.000 1.031 103 S CA 0.993 59.341 58.200 0.247 0.000 0.993 103 S CB -0.678 62.810 63.200 0.480 0.000 0.859 103 S HN 0.495 nan 8.310 nan 0.000 0.453 104 A N 1.430 124.284 122.820 0.056 0.000 2.019 104 A HA 0.113 4.433 4.320 0.000 0.000 0.219 104 A C 2.250 179.831 177.584 -0.005 0.000 1.164 104 A CA 1.574 53.616 52.037 0.008 0.000 0.644 104 A CB -0.877 18.113 19.000 -0.017 0.000 0.805 104 A HN 0.507 nan 8.150 nan 0.000 0.449 105 A N -0.032 122.771 122.820 -0.028 0.000 2.070 105 A HA -0.128 4.192 4.320 0.000 0.000 0.220 105 A C 1.978 179.649 177.584 0.144 0.000 1.159 105 A CA 1.533 53.552 52.037 -0.031 0.000 0.656 105 A CB -0.378 18.471 19.000 -0.251 0.000 0.800 105 A HN 0.563 nan 8.150 nan 0.000 0.453 106 K N -1.240 119.275 120.400 0.191 0.000 2.283 106 K HA 0.021 4.341 4.320 0.000 0.000 0.202 106 K C 1.223 177.865 176.600 0.070 0.000 1.048 106 K CA 0.553 56.937 56.287 0.161 0.000 0.948 106 K CB -0.331 32.233 32.500 0.106 0.000 0.742 106 K HN 0.698 nan 8.250 nan 0.000 0.458 107 G N 2.117 110.938 108.800 0.035 0.000 2.225 107 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 107 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 107 G C 0.036 174.922 174.900 -0.024 0.000 1.024 107 G CA 0.534 45.636 45.100 0.003 0.000 0.784 107 G HN 0.263 nan 8.290 nan 0.000 0.507 108 T N 0.995 115.523 114.554 -0.044 0.000 2.851 108 T HA 0.278 4.628 4.350 0.000 0.000 0.298 108 T C 0.765 175.386 174.700 -0.131 0.000 0.977 108 T CA -0.354 61.697 62.100 -0.082 0.000 1.126 108 T CB 0.695 69.503 68.868 -0.100 0.000 0.916 108 T HN 0.352 nan 8.240 nan 0.000 0.529 109 N N 1.847 120.474 118.700 -0.121 0.000 2.294 109 N HA -0.004 4.736 4.740 0.000 0.000 0.263 109 N C 1.434 176.811 175.510 -0.222 0.000 1.281 109 N CA 1.638 54.607 53.050 -0.136 0.000 0.846 109 N CB 0.230 38.652 38.487 -0.108 0.000 1.061 109 N HN 0.995 nan 8.380 nan 0.000 0.478 110 G N 3.260 111.932 108.800 -0.213 0.000 2.212 110 G HA2 -0.291 3.669 3.960 0.000 0.000 0.266 110 G HA3 -0.291 3.669 3.960 0.000 0.000 0.266 110 G C 0.421 175.025 174.900 -0.494 0.000 0.978 110 G CA 0.364 45.279 45.100 -0.308 0.000 0.632 110 G HN 0.585 nan 8.290 nan 0.000 0.537 111 M N 2.635 121.974 119.600 -0.435 0.000 3.428 111 M HA 0.311 4.791 4.480 0.000 0.000 0.229 111 M C 0.007 176.250 176.300 -0.095 0.000 1.299 111 M CA -0.349 54.703 55.300 -0.414 0.000 1.405 111 M CB 0.222 32.562 32.600 -0.433 0.000 1.119 111 M HN 0.422 nan 8.290 nan 0.000 0.613 112 D N -0.304 120.100 120.400 0.007 0.000 2.478 112 D HA 0.261 4.901 4.640 0.000 0.000 0.263 112 D C 1.027 177.380 176.300 0.088 0.000 1.153 112 D CA -0.723 53.299 54.000 0.037 0.000 1.038 112 D CB 0.809 41.626 40.800 0.028 0.000 1.120 112 D HN 0.212 nan 8.370 nan 0.000 0.564 113 L N -0.575 120.679 121.223 0.052 0.000 1.997 113 L HA -0.232 4.108 4.340 0.000 0.000 0.216 113 L C 2.025 178.936 176.870 0.068 0.000 1.074 113 L CA 1.938 56.806 54.840 0.048 0.000 0.763 113 L CB -0.529 41.547 42.059 0.029 0.000 0.890 113 L HN 0.517 nan 8.230 nan 0.000 0.434 114 D N -0.858 119.588 120.400 0.078 0.000 2.106 114 D HA -0.260 4.380 4.640 0.000 0.000 0.191 114 D C 1.841 178.193 176.300 0.087 0.000 0.997 114 D CA 1.733 55.778 54.000 0.075 0.000 0.834 114 D CB -0.134 40.712 40.800 0.077 0.000 0.956 114 D HN 0.435 nan 8.370 nan 0.000 0.448 115 W N 1.170 122.444 121.300 -0.045 0.000 2.355 115 W HA -0.234 4.427 4.660 0.000 0.000 0.309 115 W C 2.667 179.134 176.519 -0.087 0.000 1.206 115 W CA 1.293 58.601 57.345 -0.062 0.000 1.284 115 W CB -0.601 28.809 29.460 -0.082 0.000 1.145 115 W HN 0.012 nan 8.180 nan 0.000 0.502 116 C N 0.254 119.681 119.300 0.211 0.000 2.403 116 C HA -0.225 4.235 4.460 0.000 0.000 0.277 116 C C 2.696 177.696 174.990 0.016 0.000 1.248 116 C CA 1.269 60.294 59.018 0.011 0.000 1.762 116 C CB -1.707 26.092 27.740 0.098 0.000 2.014 116 C HN 0.538 nan 8.230 nan 0.000 0.486 117 L N 0.777 121.976 121.223 -0.040 0.000 2.109 117 L HA -0.075 4.266 4.340 0.000 0.000 0.207 117 L C 2.488 179.280 176.870 -0.130 0.000 1.086 117 L CA 1.877 56.663 54.840 -0.091 0.000 0.760 117 L CB -0.921 41.107 42.059 -0.051 0.000 0.910 117 L HN 0.218 nan 8.230 nan 0.000 0.437 118 Q N 0.523 120.221 119.800 -0.170 0.000 2.082 118 Q HA -0.198 4.142 4.340 0.000 0.000 0.211 118 Q C 0.048 175.966 176.000 -0.136 0.000 1.002 118 Q CA 2.615 58.316 55.803 -0.169 0.000 0.868 118 Q CB -2.439 26.143 28.738 -0.260 0.000 0.931 118 Q HN 0.433 nan 8.270 nan 0.000 0.414 119 P HA -0.113 nan 4.420 nan 0.000 0.218 119 P C 0.524 177.918 177.300 0.157 0.000 1.146 119 P CA 1.330 64.390 63.100 -0.065 0.000 0.813 119 P CB -0.033 31.609 31.700 -0.097 0.000 0.778 120 D N -1.359 119.039 120.400 -0.002 0.000 2.333 120 D HA 0.011 4.651 4.640 0.000 0.000 0.208 120 D C 0.445 176.751 176.300 0.010 0.000 0.984 120 D CA 0.206 54.133 54.000 -0.122 0.000 0.873 120 D CB -0.117 40.380 40.800 -0.506 0.000 0.935 120 D HN -0.032 nan 8.370 nan 0.000 0.521 121 V N 0.551 120.518 119.914 0.088 0.000 2.644 121 V HA 0.211 4.331 4.120 0.000 0.000 0.305 121 V C 1.701 177.979 176.094 0.307 0.000 1.053 121 V CA 1.560 63.960 62.300 0.167 0.000 1.186 121 V CB 0.673 32.552 31.823 0.093 0.000 0.895 121 V HN 0.531 nan 8.190 nan 0.000 0.490 122 G N 3.800 112.781 108.800 0.300 0.000 2.213 122 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 122 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 122 G C 0.039 175.152 174.900 0.355 0.000 0.992 122 G CA -0.060 45.232 45.100 0.319 0.000 0.632 122 G HN 0.562 nan 8.290 nan 0.000 0.511 123 L N 1.488 122.798 121.223 0.146 0.000 2.397 123 L HA 0.437 4.777 4.340 0.000 0.000 0.271 123 L C 1.402 178.484 176.870 0.354 0.000 1.148 123 L CA -0.795 53.983 54.840 -0.102 0.000 0.825 123 L CB 0.962 42.718 42.059 -0.506 0.000 1.117 123 L HN 0.131 nan 8.230 nan 0.000 0.456 124 L N 3.465 124.860 121.223 0.287 0.000 2.559 124 L HA -0.051 4.289 4.340 0.000 0.000 0.282 124 L C 0.489 177.465 176.870 0.177 0.000 1.232 124 L CA 0.577 55.468 54.840 0.084 0.000 0.885 124 L CB 0.179 42.252 42.059 0.023 0.000 1.131 124 L HN 0.567 nan 8.230 nan 0.000 0.498 125 K N 4.618 124.957 120.400 -0.101 0.000 2.143 125 K HA 0.349 4.669 4.320 0.000 0.000 0.272 125 K C -2.271 174.293 176.600 -0.059 0.000 1.001 125 K CA -1.604 54.569 56.287 -0.190 0.000 0.915 125 K CB 1.119 33.332 32.500 -0.479 0.000 1.047 125 K HN 0.246 nan 8.250 nan 0.000 0.458 126 P HA 0.050 nan 4.420 nan 0.000 0.275 126 P C -0.372 176.908 177.300 -0.032 0.000 1.228 126 P CA -0.217 62.872 63.100 -0.019 0.000 0.786 126 P CB 0.662 32.380 31.700 0.030 0.000 0.927 127 D N 0.343 120.711 120.400 -0.053 0.000 2.178 127 D HA -0.049 4.591 4.640 0.000 0.000 0.202 127 D C 0.505 176.779 176.300 -0.044 0.000 0.974 127 D CA 1.562 55.520 54.000 -0.070 0.000 0.841 127 D CB 0.156 40.903 40.800 -0.088 0.000 0.953 127 D HN 0.163 nan 8.370 nan 0.000 0.478 128 L N -0.435 120.778 121.223 -0.018 0.000 2.455 128 L HA 0.375 4.716 4.340 0.000 0.000 0.264 128 L C -1.332 175.561 176.870 0.039 0.000 0.968 128 L CA -0.240 54.598 54.840 -0.003 0.000 0.827 128 L CB 2.621 44.666 42.059 -0.023 0.000 1.317 128 L HN -0.371 nan 8.230 nan 0.000 0.407 129 T N 6.087 120.675 114.554 0.056 0.000 2.833 129 T HA 0.541 4.891 4.350 0.000 0.000 0.297 129 T C -1.050 173.690 174.700 0.066 0.000 1.015 129 T CA -0.308 61.852 62.100 0.100 0.000 0.963 129 T CB 0.756 69.706 68.868 0.138 0.000 0.955 129 T HN 0.319 nan 8.240 nan 0.000 0.449 130 L N 4.039 125.309 121.223 0.077 0.000 2.272 130 L HA 0.534 4.874 4.340 0.000 0.000 0.289 130 L C -0.538 176.392 176.870 0.100 0.000 1.032 130 L CA -0.773 54.105 54.840 0.063 0.000 0.810 130 L CB 0.649 42.729 42.059 0.035 0.000 1.205 130 L HN 0.630 nan 8.230 nan 0.000 0.422 131 F N 5.253 125.154 119.950 -0.082 0.000 2.361 131 F HA 0.419 4.947 4.527 0.000 0.000 0.364 131 F C -0.218 175.509 175.800 -0.122 0.000 1.117 131 F CA -0.751 57.167 58.000 -0.136 0.000 1.071 131 F CB 0.758 39.645 39.000 -0.188 0.000 1.188 131 F HN 0.252 nan 8.300 nan 0.000 0.464 132 L N 6.007 126.864 121.223 -0.610 0.000 2.342 132 L HA 0.235 4.575 4.340 0.000 0.000 0.285 132 L C 0.478 176.892 176.870 -0.760 0.000 1.095 132 L CA -0.209 54.339 54.840 -0.487 0.000 0.843 132 L CB 0.303 42.175 42.059 -0.313 0.000 1.201 132 L HN 0.607 nan 8.230 nan 0.000 0.445 133 S N 2.739 118.153 115.700 -0.477 0.000 2.578 133 S HA 0.643 5.113 4.470 0.000 0.000 0.283 133 S C -0.306 174.192 174.600 -0.170 0.000 1.195 133 S CA -0.280 57.723 58.200 -0.328 0.000 1.050 133 S CB 1.714 64.903 63.200 -0.017 0.000 1.012 133 S HN 0.635 nan 8.310 nan 0.000 0.511 134 T N 2.206 116.689 114.554 -0.118 0.000 2.932 134 T HA 0.348 4.698 4.350 0.000 0.000 0.318 134 T C -0.423 174.258 174.700 -0.031 0.000 1.265 134 T CA -0.472 61.587 62.100 -0.070 0.000 1.036 134 T CB 1.609 70.428 68.868 -0.081 0.000 1.209 134 T HN 0.516 nan 8.240 nan 0.000 0.484 135 Q N 1.260 121.048 119.800 -0.019 0.000 2.360 135 Q HA 0.247 4.587 4.340 0.000 0.000 0.202 135 Q C -0.318 175.679 176.000 -0.004 0.000 0.915 135 Q CA 0.566 56.365 55.803 -0.006 0.000 0.943 135 Q CB 0.395 29.131 28.738 -0.003 0.000 1.064 135 Q HN 0.596 nan 8.270 nan 0.000 0.511 136 D N 0.987 121.381 120.400 -0.010 0.000 2.518 136 D HA 0.133 4.773 4.640 0.000 0.000 0.230 136 D C -0.433 175.867 176.300 -0.001 0.000 1.138 136 D CA -0.143 53.855 54.000 -0.003 0.000 0.964 136 D CB 1.216 42.013 40.800 -0.005 0.000 1.011 136 D HN -0.138 nan 8.370 nan 0.000 0.517 137 V N 1.602 121.519 119.914 0.005 0.000 2.655 137 V HA -0.057 4.063 4.120 0.000 0.000 0.300 137 V C 1.153 177.263 176.094 0.026 0.000 1.044 137 V CA -0.045 62.262 62.300 0.011 0.000 1.095 137 V CB 0.748 32.577 31.823 0.011 0.000 0.952 137 V HN 0.592 nan 8.190 nan 0.000 0.485 138 D N 2.829 123.252 120.400 0.039 0.000 2.772 138 D HA -0.241 4.399 4.640 0.000 0.000 0.233 138 D C 0.573 176.900 176.300 0.045 0.000 1.143 138 D CA 0.823 54.858 54.000 0.059 0.000 0.700 138 D CB -1.188 39.654 40.800 0.070 0.000 1.076 138 D HN 0.793 nan 8.370 nan 0.000 0.430 139 N N 0.483 119.200 118.700 0.030 0.000 1.939 139 N HA -0.172 4.568 4.740 0.000 0.000 0.301 139 N C 1.030 176.556 175.510 0.027 0.000 1.353 139 N CA 1.027 54.090 53.050 0.021 0.000 0.851 139 N CB 0.185 38.678 38.487 0.011 0.000 1.153 139 N HN 0.351 nan 8.380 nan 0.000 0.496 140 N N 2.964 121.679 118.700 0.025 0.000 2.049 140 N HA -0.224 4.516 4.740 0.000 0.000 0.198 140 N C 1.024 176.549 175.510 0.024 0.000 1.030 140 N CA 2.082 55.148 53.050 0.026 0.000 0.870 140 N CB -0.238 38.261 38.487 0.022 0.000 1.045 140 N HN 0.666 nan 8.380 nan 0.000 0.434 141 A N 0.415 123.246 122.820 0.018 0.000 3.155 141 A HA 0.165 4.485 4.320 0.000 0.000 0.170 141 A C 0.728 178.322 177.584 0.017 0.000 2.084 141 A CA -0.032 52.014 52.037 0.016 0.000 1.019 141 A CB -0.392 18.614 19.000 0.010 0.000 1.912 141 A HN 0.297 nan 8.150 nan 0.000 0.816 142 E N -0.623 119.585 120.200 0.013 0.000 2.609 142 E HA -0.241 4.109 4.350 0.000 0.000 0.253 142 E C -0.096 176.517 176.600 0.021 0.000 1.237 142 E CA 1.328 57.736 56.400 0.012 0.000 0.720 142 E CB -1.373 28.332 29.700 0.007 0.000 1.300 142 E HN 0.615 nan 8.360 nan 0.000 0.420 143 K N -0.049 120.365 120.400 0.025 0.000 2.218 143 K HA 0.302 4.622 4.320 0.000 0.000 0.276 143 K C 0.579 177.196 176.600 0.028 0.000 1.022 143 K CA 0.106 56.413 56.287 0.032 0.000 0.946 143 K CB 1.658 34.179 32.500 0.034 0.000 1.000 143 K HN -0.118 nan 8.250 nan 0.000 0.468 144 S N 2.667 118.387 115.700 0.034 0.000 2.671 144 S HA 0.103 4.573 4.470 0.000 0.000 0.220 144 S C 0.659 175.274 174.600 0.025 0.000 0.951 144 S CA 0.144 58.361 58.200 0.028 0.000 0.932 144 S CB -1.078 62.143 63.200 0.034 0.000 0.777 144 S HN 0.915 nan 8.310 nan 0.000 0.508 145 G N 0.111 108.926 108.800 0.026 0.000 2.940 145 G HA2 0.068 4.028 3.960 0.000 0.000 0.275 145 G HA3 0.068 4.028 3.960 0.000 0.000 0.275 145 G C 0.056 174.965 174.900 0.016 0.000 0.350 145 G CA 0.409 45.522 45.100 0.022 0.000 1.186 145 G HN 1.277 nan 8.290 nan 0.000 0.207 146 F N -0.420 119.538 119.950 0.014 0.000 3.430 146 F HA 0.511 5.038 4.527 0.000 0.000 0.379 146 F C 1.633 177.435 175.800 0.005 0.000 1.157 146 F CA 1.038 59.042 58.000 0.007 0.000 0.700 146 F CB -0.168 38.835 39.000 0.005 0.000 1.878 146 F HN 2.144 nan 8.300 nan 0.000 0.454 147 G N -1.116 107.689 108.800 0.009 0.000 4.332 147 G HA2 0.449 4.409 3.960 0.000 0.000 0.198 147 G HA3 0.449 4.409 3.960 0.000 0.000 0.198 147 G C -0.614 174.294 174.900 0.014 0.000 1.460 147 G CA 0.949 46.053 45.100 0.007 0.000 0.900 147 G HN 1.360 nan 8.290 nan 0.000 0.325 148 D N 0.871 121.281 120.400 0.017 0.000 3.357 148 D HA 0.024 4.664 4.640 0.000 0.000 0.161 148 D C -0.102 176.211 176.300 0.022 0.000 1.001 148 D CA 0.149 54.168 54.000 0.031 0.000 1.619 148 D CB -0.741 40.080 40.800 0.035 0.000 1.459 148 D HN 0.557 nan 8.370 nan 0.000 0.714 149 E N 1.294 121.513 120.200 0.031 0.000 2.410 149 E HA 0.131 4.481 4.350 0.000 0.000 0.255 149 E C 1.377 177.978 176.600 0.002 0.000 1.194 149 E CA -0.518 55.883 56.400 0.001 0.000 0.955 149 E CB 1.033 30.743 29.700 0.016 0.000 0.988 149 E HN 0.315 nan 8.360 nan 0.000 0.461 150 R N 0.502 120.936 120.500 -0.110 0.000 2.119 150 R HA -0.224 4.116 4.340 0.000 0.000 0.246 150 R C 1.516 177.865 176.300 0.081 0.000 1.146 150 R CA 1.797 57.805 56.100 -0.154 0.000 0.962 150 R CB -0.104 29.918 30.300 -0.463 0.000 0.863 150 R HN 0.540 nan 8.270 nan 0.000 0.442 151 Y N 0.416 120.847 120.300 0.218 0.000 2.523 151 Y HA 0.115 4.666 4.550 0.000 0.000 0.279 151 Y C 0.308 176.468 175.900 0.433 0.000 1.139 151 Y CA 0.050 58.413 58.100 0.438 0.000 1.296 151 Y CB 0.041 38.910 38.460 0.681 0.000 1.045 151 Y HN 0.027 nan 8.280 nan 0.000 0.538 152 E N 1.879 122.319 120.200 0.401 0.000 2.323 152 E HA 0.082 4.432 4.350 0.000 0.000 0.313 152 E C 0.095 176.831 176.600 0.226 0.000 1.236 152 E CA 0.060 56.629 56.400 0.282 0.000 1.333 152 E CB -0.459 29.354 29.700 0.188 0.000 1.138 152 E HN 0.233 nan 8.360 nan 0.000 0.492 153 T N -3.484 111.233 114.554 0.272 0.000 2.907 153 T HA 0.250 4.600 4.350 0.000 0.000 0.292 153 T C 1.048 175.855 174.700 0.178 0.000 1.043 153 T CA -0.877 61.346 62.100 0.204 0.000 1.003 153 T CB 1.755 70.755 68.868 0.219 0.000 1.084 153 T HN -0.049 nan 8.240 nan 0.000 0.483 154 V N 1.704 121.692 119.914 0.123 0.000 2.307 154 V HA -0.123 3.997 4.120 0.000 0.000 0.245 154 V C 2.685 178.833 176.094 0.090 0.000 1.045 154 V CA 1.476 63.830 62.300 0.090 0.000 1.024 154 V CB -0.618 31.245 31.823 0.066 0.000 0.651 154 V HN 0.840 nan 8.190 nan 0.000 0.449 155 K N -0.644 119.823 120.400 0.111 0.000 2.057 155 K HA -0.168 4.152 4.320 0.000 0.000 0.207 155 K C 2.096 178.785 176.600 0.149 0.000 1.049 155 K CA 1.571 57.925 56.287 0.111 0.000 0.931 155 K CB -0.650 31.918 32.500 0.113 0.000 0.714 155 K HN 0.465 nan 8.250 nan 0.000 0.440 156 F N 2.805 122.782 119.950 0.045 0.000 2.163 156 F HA -0.095 4.432 4.527 0.000 0.000 0.297 156 F C 2.267 178.071 175.800 0.007 0.000 1.094 156 F CA 1.240 59.258 58.000 0.031 0.000 1.290 156 F CB -0.127 38.919 39.000 0.076 0.000 1.017 156 F HN -0.014 nan 8.300 nan 0.000 0.483 157 Q N 0.296 120.047 119.800 -0.081 0.000 2.170 157 Q HA -0.215 4.126 4.340 0.000 0.000 0.203 157 Q C 2.112 178.013 176.000 -0.166 0.000 0.976 157 Q CA 1.541 57.245 55.803 -0.165 0.000 0.858 157 Q CB -0.383 28.363 28.738 0.014 0.000 0.907 157 Q HN 0.493 nan 8.270 nan 0.000 0.433 158 E N 0.703 120.852 120.200 -0.085 0.000 2.077 158 E HA -0.128 4.222 4.350 0.000 0.000 0.193 158 E C 1.816 178.356 176.600 -0.100 0.000 0.989 158 E CA 1.121 57.487 56.400 -0.057 0.000 0.800 158 E CB 0.167 29.862 29.700 -0.009 0.000 0.746 158 E HN 0.225 nan 8.360 nan 0.000 0.452 159 K N -0.470 119.838 120.400 -0.154 0.000 2.057 159 K HA -0.064 4.256 4.320 0.000 0.000 0.206 159 K C 1.994 178.426 176.600 -0.281 0.000 1.050 159 K CA 1.219 57.405 56.287 -0.169 0.000 0.935 159 K CB 0.026 32.465 32.500 -0.103 0.000 0.715 159 K HN 0.021 nan 8.250 nan 0.000 0.439 160 V N 2.033 121.640 119.914 -0.511 0.000 2.626 160 V HA -0.218 3.902 4.120 0.000 0.000 0.252 160 V C 2.281 178.262 176.094 -0.189 0.000 1.067 160 V CA 1.435 63.396 62.300 -0.565 0.000 1.081 160 V CB -0.445 30.797 31.823 -0.968 0.000 0.686 160 V HN 0.299 nan 8.190 nan 0.000 0.468 161 K N 0.093 120.439 120.400 -0.090 0.000 1.991 161 K HA -0.274 4.046 4.320 0.000 0.000 0.212 161 K C 2.361 178.992 176.600 0.052 0.000 1.049 161 K CA 2.099 58.422 56.287 0.061 0.000 0.932 161 K CB -0.136 32.376 32.500 0.020 0.000 0.717 161 K HN 0.381 nan 8.250 nan 0.000 0.441 162 Q N -0.062 119.727 119.800 -0.017 0.000 2.045 162 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 162 Q C 2.023 178.001 176.000 -0.036 0.000 0.991 162 Q CA 2.846 58.636 55.803 -0.023 0.000 0.851 162 Q CB -0.520 28.196 28.738 -0.036 0.000 0.911 162 Q HN 0.406 nan 8.270 nan 0.000 0.418 163 T N 0.054 114.557 114.554 -0.085 0.000 2.720 163 T HA -0.156 4.194 4.350 0.000 0.000 0.268 163 T C 1.377 176.007 174.700 -0.116 0.000 1.037 163 T CA 1.221 63.247 62.100 -0.123 0.000 1.144 163 T CB -0.438 68.303 68.868 -0.212 0.000 0.864 163 T HN 0.134 nan 8.240 nan 0.000 0.444 164 F N 0.937 120.789 119.950 -0.164 0.000 2.126 164 F HA -0.058 4.469 4.527 0.000 0.000 0.299 164 F C 2.262 177.871 175.800 -0.319 0.000 1.096 164 F CA 0.937 58.797 58.000 -0.233 0.000 1.255 164 F CB -0.467 38.407 39.000 -0.209 0.000 0.997 164 F HN 0.049 nan 8.300 nan 0.000 0.479 165 M N -0.155 119.432 119.600 -0.023 0.000 2.077 165 M HA -0.170 4.310 4.480 0.000 0.000 0.261 165 M C 2.233 178.492 176.300 -0.068 0.000 1.070 165 M CA 1.422 56.670 55.300 -0.086 0.000 1.125 165 M CB -1.301 31.280 32.600 -0.033 0.000 1.339 165 M HN -0.062 nan 8.290 nan 0.000 0.409 166 K N 0.110 120.485 120.400 -0.043 0.000 2.044 166 K HA -0.210 4.110 4.320 0.000 0.000 0.210 166 K C 2.031 178.615 176.600 -0.026 0.000 1.049 166 K CA 1.540 57.808 56.287 -0.031 0.000 0.927 166 K CB -0.603 31.881 32.500 -0.027 0.000 0.713 166 K HN 0.236 nan 8.250 nan 0.000 0.443 167 L N 1.451 122.658 121.223 -0.028 0.000 2.017 167 L HA -0.154 4.186 4.340 0.000 0.000 0.208 167 L C 2.101 178.977 176.870 0.010 0.000 1.073 167 L CA 1.524 56.369 54.840 0.009 0.000 0.745 167 L CB -0.427 41.644 42.059 0.019 0.000 0.894 167 L HN 0.170 nan 8.230 nan 0.000 0.432 168 L N -0.684 120.495 121.223 -0.074 0.000 2.072 168 L HA -0.141 4.200 4.340 0.000 0.000 0.205 168 L C 2.256 179.072 176.870 -0.090 0.000 1.079 168 L CA 1.045 55.795 54.840 -0.150 0.000 0.752 168 L CB -0.780 41.087 42.059 -0.320 0.000 0.906 168 L HN 0.246 nan 8.230 nan 0.000 0.436 169 D N 0.216 120.572 120.400 -0.073 0.000 2.123 169 D HA -0.173 4.467 4.640 0.000 0.000 0.196 169 D C 2.151 178.440 176.300 -0.018 0.000 0.992 169 D CA 1.070 55.043 54.000 -0.044 0.000 0.833 169 D CB -0.032 40.747 40.800 -0.035 0.000 0.954 169 D HN 0.233 nan 8.370 nan 0.000 0.455 170 K N 0.624 121.021 120.400 -0.004 0.000 1.969 170 K HA -0.143 4.177 4.320 0.000 0.000 0.216 170 K C 2.013 178.632 176.600 0.031 0.000 1.048 170 K CA 0.834 57.132 56.287 0.018 0.000 0.948 170 K CB -0.243 32.277 32.500 0.033 0.000 0.726 170 K HN 0.130 nan 8.250 nan 0.000 0.442 171 E N 0.800 121.033 120.200 0.055 0.000 2.171 171 E HA -0.188 4.162 4.350 0.000 0.000 0.197 171 E C 2.075 178.695 176.600 0.033 0.000 0.997 171 E CA 1.008 57.453 56.400 0.076 0.000 0.810 171 E CB -0.141 29.651 29.700 0.152 0.000 0.738 171 E HN 0.290 nan 8.360 nan 0.000 0.467 172 I N 0.274 120.845 120.570 0.002 0.000 2.130 172 I HA -0.250 3.920 4.170 0.000 0.000 0.234 172 I C 2.589 178.705 176.117 -0.003 0.000 1.067 172 I CA 1.047 62.340 61.300 -0.011 0.000 1.339 172 I CB -0.140 37.842 38.000 -0.030 0.000 1.073 172 I HN -0.054 nan 8.210 nan 0.000 0.405 173 R N 1.443 121.941 120.500 -0.003 0.000 2.397 173 R HA -0.189 4.151 4.340 0.000 0.000 0.213 173 R C 1.760 178.064 176.300 0.007 0.000 1.102 173 R CA 1.369 57.470 56.100 0.000 0.000 1.040 173 R CB -0.268 30.031 30.300 -0.001 0.000 0.844 173 R HN 0.181 nan 8.270 nan 0.000 0.478 174 K N -1.120 119.288 120.400 0.013 0.000 2.374 174 K HA 0.141 4.461 4.320 0.000 0.000 0.196 174 K C 0.441 177.050 176.600 0.015 0.000 1.023 174 K CA 0.699 56.997 56.287 0.019 0.000 1.103 174 K CB 0.491 33.011 32.500 0.033 0.000 0.848 174 K HN 0.343 nan 8.250 nan 0.000 0.528 175 G N 0.762 109.567 108.800 0.009 0.000 2.175 175 G HA2 -0.191 3.769 3.960 0.000 0.000 0.182 175 G HA3 -0.191 3.769 3.960 0.000 0.000 0.182 175 G C -0.756 174.144 174.900 -0.001 0.000 1.003 175 G CA -0.058 45.044 45.100 0.003 0.000 0.666 175 G HN 0.377 nan 8.290 nan 0.000 0.506 176 D N 1.438 121.839 120.400 0.002 0.000 2.317 176 D HA 0.453 5.093 4.640 0.000 0.000 0.234 176 D C 1.254 177.548 176.300 -0.011 0.000 1.112 176 D CA -0.278 53.720 54.000 -0.003 0.000 0.840 176 D CB 0.624 41.432 40.800 0.013 0.000 1.078 176 D HN 0.552 nan 8.370 nan 0.000 0.486 177 E N 0.983 121.173 120.200 -0.017 0.000 2.558 177 E HA 0.048 4.398 4.350 0.000 0.000 0.205 177 E C 0.580 177.165 176.600 -0.024 0.000 1.006 177 E CA -0.105 56.282 56.400 -0.021 0.000 0.961 177 E CB 0.106 29.794 29.700 -0.020 0.000 1.044 177 E HN 0.264 nan 8.360 nan 0.000 0.465 178 S N 0.481 116.168 115.700 -0.022 0.000 2.605 178 S HA 0.223 4.693 4.470 0.000 0.000 0.217 178 S C 0.632 175.226 174.600 -0.010 0.000 0.958 178 S CA -0.435 57.753 58.200 -0.021 0.000 0.919 178 S CB -0.388 62.799 63.200 -0.023 0.000 0.780 178 S HN 0.173 nan 8.310 nan 0.000 0.507 179 I N 2.425 122.983 120.570 -0.020 0.000 2.330 179 I HA 0.320 4.490 4.170 0.000 0.000 0.289 179 I C -0.621 175.480 176.117 -0.027 0.000 1.001 179 I CA -0.205 61.075 61.300 -0.035 0.000 1.193 179 I CB 1.739 39.689 38.000 -0.084 0.000 1.345 179 I HN 0.016 nan 8.210 nan 0.000 0.461 180 T N 6.681 121.231 114.554 -0.007 0.000 2.812 180 T HA 0.487 4.837 4.350 0.000 0.000 0.282 180 T C -0.141 174.583 174.700 0.039 0.000 0.990 180 T CA -0.472 61.631 62.100 0.005 0.000 0.960 180 T CB 1.380 70.247 68.868 -0.001 0.000 0.948 180 T HN 0.098 nan 8.240 nan 0.000 0.438 181 I N 3.543 124.141 120.570 0.047 0.000 2.428 181 I HA 0.363 4.533 4.170 0.000 0.000 0.289 181 I C 0.043 176.191 176.117 0.052 0.000 1.019 181 I CA -1.119 60.243 61.300 0.105 0.000 1.351 181 I CB 1.052 39.117 38.000 0.108 0.000 1.412 181 I HN 0.319 nan 8.210 nan 0.000 0.513 182 V N 5.320 125.251 119.914 0.029 0.000 2.407 182 V HA 0.216 4.337 4.120 0.000 0.000 0.291 182 V C -0.256 175.816 176.094 -0.037 0.000 1.018 182 V CA -0.901 61.393 62.300 -0.010 0.000 0.842 182 V CB 1.793 33.601 31.823 -0.024 0.000 0.996 182 V HN 0.668 nan 8.190 nan 0.000 0.426 183 D N 3.966 124.353 120.400 -0.021 0.000 2.371 183 D HA 0.188 4.828 4.640 0.000 0.000 0.256 183 D C 0.677 176.953 176.300 -0.040 0.000 1.193 183 D CA 0.075 54.057 54.000 -0.030 0.000 0.881 183 D CB 1.800 42.592 40.800 -0.012 0.000 1.143 183 D HN 0.432 nan 8.370 nan 0.000 0.473 184 V N 0.833 120.711 119.914 -0.060 0.000 3.276 184 V HA 0.266 4.386 4.120 0.000 0.000 0.319 184 V C 0.477 176.546 176.094 -0.043 0.000 1.427 184 V CA -0.443 61.825 62.300 -0.053 0.000 1.102 184 V CB -0.548 31.230 31.823 -0.075 0.000 1.020 184 V HN 0.440 nan 8.190 nan 0.000 0.456 185 T N 2.821 117.353 114.554 -0.037 0.000 2.871 185 T HA 0.129 4.480 4.350 0.000 0.000 0.296 185 T C 0.801 175.490 174.700 -0.018 0.000 0.998 185 T CA 1.376 63.460 62.100 -0.027 0.000 1.162 185 T CB -0.431 68.425 68.868 -0.019 0.000 0.947 185 T HN 0.792 nan 8.240 nan 0.000 0.536 186 N N 0.469 119.159 118.700 -0.016 0.000 2.713 186 N HA -0.183 4.557 4.740 0.000 0.000 0.251 186 N C -0.487 175.016 175.510 -0.011 0.000 1.117 186 N CA 0.843 53.887 53.050 -0.011 0.000 0.770 186 N CB -0.757 37.726 38.487 -0.007 0.000 1.137 186 N HN 0.606 nan 8.380 nan 0.000 0.566 187 K N 0.593 120.985 120.400 -0.014 0.000 2.138 187 K HA 0.509 4.829 4.320 0.000 0.000 0.263 187 K C 0.811 177.404 176.600 -0.011 0.000 0.965 187 K CA -0.340 55.940 56.287 -0.011 0.000 0.868 187 K CB 1.467 33.959 32.500 -0.013 0.000 1.083 187 K HN 0.110 nan 8.250 nan 0.000 0.443 188 G N 1.237 110.032 108.800 -0.008 0.000 2.580 188 G HA2 0.164 4.124 3.960 0.000 0.000 0.278 188 G HA3 0.164 4.124 3.960 0.000 0.000 0.278 188 G C 1.096 175.992 174.900 -0.007 0.000 1.212 188 G CA -0.639 44.456 45.100 -0.007 0.000 0.939 188 G HN 0.632 nan 8.290 nan 0.000 0.513 189 I N -0.724 119.842 120.570 -0.007 0.000 2.151 189 I HA -0.253 3.918 4.170 0.000 0.000 0.243 189 I C 2.943 179.057 176.117 -0.005 0.000 1.080 189 I CA 1.412 62.709 61.300 -0.006 0.000 1.339 189 I CB -0.133 37.862 38.000 -0.007 0.000 1.039 189 I HN 0.405 nan 8.210 nan 0.000 0.409 190 Q N 0.552 120.348 119.800 -0.007 0.000 2.079 190 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 190 Q C 2.052 178.052 176.000 -0.000 0.000 0.974 190 Q CA 1.648 57.446 55.803 -0.009 0.000 0.840 190 Q CB -0.140 28.591 28.738 -0.013 0.000 0.898 190 Q HN 0.443 nan 8.270 nan 0.000 0.430 191 E N -1.019 119.182 120.200 0.001 0.000 2.028 191 E HA -0.151 4.199 4.350 0.000 0.000 0.191 191 E C 1.751 178.359 176.600 0.013 0.000 0.988 191 E CA 1.381 57.785 56.400 0.007 0.000 0.799 191 E CB 0.113 29.814 29.700 0.002 0.000 0.755 191 E HN 0.195 nan 8.360 nan 0.000 0.447 192 V N 1.577 121.494 119.914 0.006 0.000 2.407 192 V HA -0.235 3.886 4.120 0.000 0.000 0.248 192 V C 2.412 178.521 176.094 0.026 0.000 1.055 192 V CA 2.125 64.429 62.300 0.007 0.000 1.049 192 V CB -0.607 31.212 31.823 -0.007 0.000 0.662 192 V HN 0.383 nan 8.190 nan 0.000 0.455 193 E N 0.430 120.645 120.200 0.025 0.000 2.153 193 E HA -0.215 4.136 4.350 0.000 0.000 0.194 193 E C 2.179 178.829 176.600 0.082 0.000 0.988 193 E CA 1.327 57.753 56.400 0.042 0.000 0.811 193 E CB -0.096 29.610 29.700 0.011 0.000 0.746 193 E HN 0.591 nan 8.360 nan 0.000 0.466 194 A N 0.827 123.688 122.820 0.068 0.000 1.930 194 A HA -0.044 4.276 4.320 0.000 0.000 0.215 194 A C 2.158 179.815 177.584 0.121 0.000 1.176 194 A CA 0.585 52.684 52.037 0.103 0.000 0.632 194 A CB -0.438 18.599 19.000 0.061 0.000 0.819 194 A HN 0.264 nan 8.150 nan 0.000 0.445 195 L N -0.492 120.775 121.223 0.074 0.000 2.083 195 L HA -0.159 4.181 4.340 0.000 0.000 0.209 195 L C 2.388 179.295 176.870 0.063 0.000 1.083 195 L CA 1.163 56.035 54.840 0.054 0.000 0.752 195 L CB -0.445 41.630 42.059 0.027 0.000 0.899 195 L HN 0.364 nan 8.230 nan 0.000 0.433 196 I N -1.547 119.075 120.570 0.086 0.000 2.315 196 I HA -0.317 3.853 4.170 0.000 0.000 0.248 196 I C 2.383 178.583 176.117 0.138 0.000 1.117 196 I CA 1.293 62.649 61.300 0.093 0.000 1.404 196 I CB -0.355 37.706 38.000 0.101 0.000 1.071 196 I HN 0.487 nan 8.210 nan 0.000 0.419 197 W N 1.931 123.227 121.300 -0.006 0.000 2.374 197 W HA -0.250 4.410 4.660 0.000 0.000 0.288 197 W C 2.443 178.959 176.519 -0.005 0.000 1.218 197 W CA 1.480 58.822 57.345 -0.004 0.000 1.245 197 W CB -0.042 29.414 29.460 -0.006 0.000 1.126 197 W HN 0.274 nan 8.180 nan 0.000 0.545 198 Q N 0.525 120.340 119.800 0.025 0.000 2.135 198 Q HA -0.229 4.112 4.340 0.000 0.000 0.204 198 Q C 2.027 177.947 176.000 -0.132 0.000 0.981 198 Q CA 2.269 58.033 55.803 -0.064 0.000 0.856 198 Q CB -0.370 28.372 28.738 0.007 0.000 0.902 198 Q HN 0.367 nan 8.270 nan 0.000 0.425 199 I N -0.817 119.692 120.570 -0.101 0.000 2.585 199 I HA -0.145 4.025 4.170 0.000 0.000 0.254 199 I C 2.037 178.057 176.117 -0.163 0.000 1.129 199 I CA 0.245 61.484 61.300 -0.102 0.000 1.455 199 I CB 0.102 38.073 38.000 -0.049 0.000 1.111 199 I HN 0.033 nan 8.210 nan 0.000 0.433 200 V N 0.730 120.520 119.914 -0.207 0.000 2.323 200 V HA -0.245 3.875 4.120 0.000 0.000 0.244 200 V C 2.447 178.250 176.094 -0.485 0.000 1.041 200 V CA 1.841 63.980 62.300 -0.268 0.000 1.025 200 V CB -0.566 31.152 31.823 -0.174 0.000 0.656 200 V HN 0.425 nan 8.190 nan 0.000 0.451 201 E N 0.572 120.238 120.200 -0.890 0.000 2.065 201 E HA -0.241 4.109 4.350 0.000 0.000 0.201 201 E C -0.212 176.119 176.600 -0.448 0.000 1.016 201 E CA 2.228 58.041 56.400 -0.977 0.000 0.818 201 E CB -0.817 28.172 29.700 -1.187 0.000 0.749 201 E HN 0.522 nan 8.360 nan 0.000 0.453 202 P HA -0.111 nan 4.420 nan 0.000 0.218 202 P C 1.476 178.687 177.300 -0.148 0.000 1.149 202 P CA 0.940 63.929 63.100 -0.186 0.000 0.817 202 P CB 0.027 31.641 31.700 -0.144 0.000 0.785 203 V N -0.444 119.374 119.914 -0.161 0.000 2.548 203 V HA -0.177 3.943 4.120 0.000 0.000 0.249 203 V C 2.531 178.560 176.094 -0.108 0.000 1.055 203 V CA 1.371 63.600 62.300 -0.118 0.000 1.065 203 V CB -1.137 30.621 31.823 -0.108 0.000 0.681 203 V HN -0.020 nan 8.190 nan 0.000 0.462 204 L N 0.682 121.825 121.223 -0.134 0.000 2.217 204 L HA -0.088 4.252 4.340 0.000 0.000 0.211 204 L C 2.516 179.353 176.870 -0.056 0.000 1.107 204 L CA 1.941 56.728 54.840 -0.087 0.000 0.783 204 L CB -0.723 41.282 42.059 -0.089 0.000 0.919 204 L HN 0.460 nan 8.230 nan 0.000 0.442 205 S N -3.069 112.591 115.700 -0.067 0.000 2.470 205 S HA 0.041 4.511 4.470 0.000 0.000 0.225 205 S C 1.044 175.637 174.600 -0.013 0.000 1.006 205 S CA -0.025 58.156 58.200 -0.031 0.000 0.934 205 S CB -0.789 62.388 63.200 -0.039 0.000 0.778 205 S HN 0.323 nan 8.310 nan 0.000 0.517 206 T N 2.709 117.245 114.554 -0.029 0.000 2.930 206 T HA 0.147 4.497 4.350 0.000 0.000 0.306 206 T C -0.207 174.503 174.700 0.017 0.000 1.045 206 T CA 0.051 62.146 62.100 -0.009 0.000 1.134 206 T CB 0.235 69.081 68.868 -0.037 0.000 0.961 206 T HN 0.531 nan 8.240 nan 0.000 0.545 207 H N 2.151 121.193 119.070 -0.047 0.000 2.502 207 H HA 0.543 5.099 4.556 0.000 0.000 0.327 207 H C -0.638 174.655 175.328 -0.058 0.000 1.099 207 H CA -0.608 55.413 56.048 -0.045 0.000 1.323 207 H CB 0.303 30.044 29.762 -0.035 0.000 1.450 207 H HN 0.469 nan 8.280 nan 0.000 0.502 208 I N 4.560 124.714 120.570 -0.692 0.000 2.436 208 I HA 0.117 4.287 4.170 0.000 0.000 0.289 208 I C -0.439 175.260 176.117 -0.697 0.000 1.010 208 I CA -0.994 59.984 61.300 -0.537 0.000 1.098 208 I CB 1.715 39.499 38.000 -0.359 0.000 1.266 208 I HN 0.625 nan 8.210 nan 0.000 0.434 209 D N 5.317 125.464 120.400 -0.422 0.000 2.450 209 D HA -0.033 4.608 4.640 0.000 0.000 0.247 209 D C 1.349 177.561 176.300 -0.147 0.000 1.162 209 D CA 0.528 54.415 54.000 -0.188 0.000 0.879 209 D CB 0.842 41.631 40.800 -0.017 0.000 1.163 209 D HN 0.581 nan 8.370 nan 0.000 0.472 210 H N 2.817 121.797 119.070 -0.151 0.000 2.312 210 H HA -0.278 4.278 4.556 0.000 0.000 0.285 210 H C 0.548 175.834 175.328 -0.069 0.000 1.120 210 H CA 2.318 58.311 56.048 -0.091 0.000 1.179 210 H CB 0.499 30.265 29.762 0.007 0.000 1.349 210 H HN 0.492 nan 8.280 nan 0.000 0.473 211 D N -0.030 120.388 120.400 0.030 0.000 2.325 211 D HA 0.048 4.689 4.640 0.000 0.000 0.225 211 D C 0.205 176.527 176.300 0.036 0.000 1.096 211 D CA -0.036 54.019 54.000 0.091 0.000 0.844 211 D CB 0.065 40.946 40.800 0.135 0.000 0.925 211 D HN -0.025 nan 8.370 nan 0.000 0.513 212 K N 0.595 120.850 120.400 -0.242 0.000 2.248 212 K HA 0.450 4.770 4.320 0.000 0.000 0.281 212 K C -1.636 174.595 176.600 -0.615 0.000 1.054 212 K CA -0.571 55.558 56.287 -0.263 0.000 0.903 212 K CB -0.044 32.316 32.500 -0.234 0.000 1.077 212 K HN -0.032 nan 8.250 nan 0.000 0.474 213 F N 0.861 120.725 119.950 -0.142 0.000 2.631 213 F HA 0.450 4.977 4.527 0.000 0.000 0.308 213 F C -0.070 175.457 175.800 -0.456 0.000 1.097 213 F CA -0.670 57.123 58.000 -0.346 0.000 0.952 213 F CB 2.391 41.109 39.000 -0.470 0.000 1.307 213 F HN 0.333 nan 8.300 nan 0.000 0.450 214 S N 1.054 116.511 115.700 -0.405 0.000 2.648 214 S HA 0.858 5.328 4.470 0.000 0.000 0.305 214 S C -1.495 172.709 174.600 -0.660 0.000 1.094 214 S CA -0.678 57.320 58.200 -0.337 0.000 0.983 214 S CB 1.698 64.778 63.200 -0.200 0.000 1.101 214 S HN 0.368 nan 8.310 nan 0.000 0.514 215 F N -0.101 119.829 119.950 -0.033 0.000 2.626 215 F HA 0.582 5.109 4.527 0.000 0.000 0.311 215 F C -0.373 175.379 175.800 -0.080 0.000 1.088 215 F CA -1.068 56.919 58.000 -0.021 0.000 0.949 215 F CB 0.801 39.838 39.000 0.061 0.000 1.322 215 F HN 0.437 nan 8.300 nan 0.000 0.461 216 F N 0.000 120.063 119.950 0.189 0.000 2.286 216 F HA 0.000 4.527 4.527 0.000 0.000 0.279 216 F CA 0.000 58.044 58.000 0.073 0.000 1.383 216 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574