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 3py9_1_A DATA FIRST_RESID 8 DATA SEQUENCE ETPDVIGKSV KEAEQIFNKN NLKLGKISRS YSDKYPENEI IKTTPNTGER DATA SEQUENCE VERGDSVDVV ISKGPEKVKM PNVIGLPKEE ALQKLKSLGL KDVTIEKVYN DATA SEQUENCE NQAPKGYIAN QSVTAXTEIA IHDSNIKLYE SLGIKQVYVE DFEHKSFSKA DATA SEQUENCE KKALEEKGFK VESKEEYSDD IDEGDVISQS PKGKSVDEGS TISFVVSKGK DATA SEQUENCE KSXXXXVKTT TESVDVPYTG KNDKSQKVKV YIKDKDNDGS TEKGSFDITS DATA SEQUENCE DQRIDIPLRI EKGKTASYIV KVDGKTVAEK EVSYD 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.612 176.600 0.020 0.000 1.382 8 E CA 0.000 56.405 56.400 0.009 0.000 0.976 8 E CB 0.000 29.707 29.700 0.012 0.000 0.812 9 T N 4.309 118.872 114.554 0.015 0.000 2.817 9 T HA 0.184 4.534 4.350 0.000 0.000 0.295 9 T C -2.366 172.380 174.700 0.076 0.000 0.958 9 T CA -0.783 61.337 62.100 0.033 0.000 1.157 9 T CB 0.158 69.032 68.868 0.009 0.000 0.898 9 T HN 0.133 nan 8.240 nan 0.000 0.536 10 P HA 0.167 nan 4.420 nan 0.000 0.272 10 P C -0.422 176.955 177.300 0.129 0.000 1.230 10 P CA -0.499 62.679 63.100 0.130 0.000 0.788 10 P CB 0.490 32.290 31.700 0.168 0.000 0.949 11 D N 1.001 121.441 120.400 0.067 0.000 2.316 11 D HA 0.154 4.794 4.640 0.000 0.000 0.245 11 D C 0.500 176.803 176.300 0.005 0.000 1.171 11 D CA -0.302 53.725 54.000 0.044 0.000 0.856 11 D CB 0.326 41.144 40.800 0.031 0.000 1.090 11 D HN 0.113 nan 8.370 nan 0.000 0.476 12 V N 2.113 122.023 119.914 -0.006 0.000 3.252 12 V HA 0.321 4.441 4.120 0.000 0.000 0.320 12 V C 0.542 176.598 176.094 -0.063 0.000 1.459 12 V CA -0.573 61.678 62.300 -0.082 0.000 1.095 12 V CB -0.289 31.404 31.823 -0.217 0.000 0.997 12 V HN 0.347 nan 8.190 nan 0.000 0.469 13 I N 2.849 123.398 120.570 -0.034 0.000 2.775 13 I HA 0.370 4.540 4.170 0.000 0.000 0.290 13 I C 1.777 177.880 176.117 -0.022 0.000 1.203 13 I CA 1.856 63.114 61.300 -0.069 0.000 1.433 13 I CB -0.293 37.692 38.000 -0.025 0.000 1.354 13 I HN 0.585 nan 8.210 nan 0.000 0.579 14 G N 5.478 114.229 108.800 -0.081 0.000 2.212 14 G HA2 -0.293 3.667 3.960 0.000 0.000 0.266 14 G HA3 -0.293 3.667 3.960 0.000 0.000 0.266 14 G C 0.610 175.533 174.900 0.039 0.000 0.978 14 G CA 0.200 45.360 45.100 0.101 0.000 0.632 14 G HN 0.589 nan 8.290 nan 0.000 0.537 15 K N 0.745 121.130 120.400 -0.025 0.000 2.098 15 K HA 0.584 4.904 4.320 0.000 0.000 0.244 15 K C 1.056 177.626 176.600 -0.049 0.000 1.014 15 K CA 0.126 56.389 56.287 -0.040 0.000 0.917 15 K CB 0.876 33.329 32.500 -0.078 0.000 1.072 15 K HN 0.401 nan 8.250 nan 0.000 0.477 16 S N -0.682 114.988 115.700 -0.049 0.000 2.652 16 S HA 0.093 4.563 4.470 0.000 0.000 0.270 16 S C 1.282 175.840 174.600 -0.070 0.000 1.243 16 S CA -0.896 57.277 58.200 -0.046 0.000 0.999 16 S CB 1.268 64.450 63.200 -0.031 0.000 0.973 16 S HN 0.301 nan 8.310 nan 0.000 0.544 17 V N 1.886 121.769 119.914 -0.050 0.000 2.343 17 V HA -0.154 3.966 4.120 0.000 0.000 0.247 17 V C 2.764 178.822 176.094 -0.060 0.000 1.051 17 V CA 2.210 64.481 62.300 -0.048 0.000 1.036 17 V CB -0.996 30.817 31.823 -0.017 0.000 0.654 17 V HN 0.997 nan 8.190 nan 0.000 0.451 18 K N 0.189 120.561 120.400 -0.047 0.000 2.001 18 K HA -0.274 4.046 4.320 0.000 0.000 0.214 18 K C 2.154 178.713 176.600 -0.070 0.000 1.050 18 K CA 2.381 58.642 56.287 -0.043 0.000 0.934 18 K CB -0.187 32.295 32.500 -0.031 0.000 0.718 18 K HN 0.629 nan 8.250 nan 0.000 0.443 19 E N 0.006 120.156 120.200 -0.084 0.000 2.051 19 E HA -0.185 4.165 4.350 0.000 0.000 0.192 19 E C 2.041 178.522 176.600 -0.198 0.000 0.991 19 E CA 1.048 57.382 56.400 -0.111 0.000 0.799 19 E CB -0.207 29.436 29.700 -0.096 0.000 0.748 19 E HN 0.418 nan 8.360 nan 0.000 0.449 20 A N 1.610 124.271 122.820 -0.265 0.000 1.892 20 A HA -0.315 4.005 4.320 0.000 0.000 0.218 20 A C 2.129 179.294 177.584 -0.698 0.000 1.188 20 A CA 1.962 53.666 52.037 -0.555 0.000 0.631 20 A CB -0.577 18.126 19.000 -0.496 0.000 0.822 20 A HN 0.304 nan 8.150 nan 0.000 0.447 21 E N -0.769 119.260 120.200 -0.285 0.000 2.077 21 E HA -0.221 4.129 4.350 0.000 0.000 0.193 21 E C 2.217 178.783 176.600 -0.056 0.000 0.989 21 E CA 1.124 57.485 56.400 -0.064 0.000 0.800 21 E CB -0.147 29.570 29.700 0.028 0.000 0.746 21 E HN 0.624 nan 8.360 nan 0.000 0.452 22 Q N 0.070 119.815 119.800 -0.091 0.000 2.045 22 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 22 Q C 2.368 178.324 176.000 -0.073 0.000 0.991 22 Q CA 1.617 57.381 55.803 -0.064 0.000 0.851 22 Q CB -0.275 28.424 28.738 -0.065 0.000 0.911 22 Q HN 0.395 nan 8.270 nan 0.000 0.418 23 I N -0.103 120.369 120.570 -0.163 0.000 2.286 23 I HA -0.244 3.926 4.170 0.000 0.000 0.248 23 I C 1.982 178.098 176.117 -0.002 0.000 1.115 23 I CA 1.001 62.223 61.300 -0.130 0.000 1.392 23 I CB -0.306 37.569 38.000 -0.208 0.000 1.065 23 I HN 0.050 nan 8.210 nan 0.000 0.418 24 F N 0.774 120.719 119.950 -0.007 0.000 2.146 24 F HA -0.145 4.382 4.527 0.000 0.000 0.298 24 F C 2.397 178.194 175.800 -0.006 0.000 1.096 24 F CA 0.958 58.953 58.000 -0.007 0.000 1.275 24 F CB -1.373 37.621 39.000 -0.009 0.000 1.008 24 F HN 0.117 nan 8.300 nan 0.000 0.480 25 N N 0.787 119.594 118.700 0.177 0.000 2.084 25 N HA -0.191 4.549 4.740 0.000 0.000 0.190 25 N C 1.898 177.448 175.510 0.068 0.000 1.030 25 N CA 1.453 54.562 53.050 0.098 0.000 0.849 25 N CB -0.597 37.928 38.487 0.063 0.000 1.012 25 N HN 0.173 nan 8.380 nan 0.000 0.423 26 K N 1.295 121.727 120.400 0.053 0.000 2.127 26 K HA -0.071 4.249 4.320 0.000 0.000 0.208 26 K C 1.061 177.688 176.600 0.046 0.000 1.047 26 K CA 1.497 57.806 56.287 0.037 0.000 0.927 26 K CB -0.332 32.181 32.500 0.021 0.000 0.716 26 K HN 0.150 nan 8.250 nan 0.000 0.450 27 N N 0.990 119.734 118.700 0.073 0.000 2.314 27 N HA 0.019 4.759 4.740 0.000 0.000 0.200 27 N C -0.797 174.745 175.510 0.054 0.000 1.135 27 N CA 0.316 53.408 53.050 0.070 0.000 0.835 27 N CB 0.000 38.551 38.487 0.107 0.000 0.989 27 N HN 0.303 nan 8.380 nan 0.000 0.478 28 N N 0.529 119.258 118.700 0.048 0.000 2.738 28 N HA -0.186 4.554 4.740 0.000 0.000 0.249 28 N C -0.997 174.524 175.510 0.018 0.000 1.047 28 N CA 0.817 53.885 53.050 0.029 0.000 0.707 28 N CB -1.411 37.087 38.487 0.017 0.000 0.937 28 N HN 0.375 nan 8.380 nan 0.000 0.545 29 L N -0.853 120.389 121.223 0.032 0.000 2.376 29 L HA 0.535 4.875 4.340 0.000 0.000 0.258 29 L C -0.007 176.861 176.870 -0.003 0.000 1.013 29 L CA -1.000 53.826 54.840 -0.024 0.000 0.822 29 L CB 1.824 43.834 42.059 -0.081 0.000 1.388 29 L HN -0.217 nan 8.230 nan 0.000 0.413 30 K N 1.115 121.470 120.400 -0.076 0.000 2.164 30 K HA 0.521 4.841 4.320 0.000 0.000 0.258 30 K C -0.887 175.667 176.600 -0.077 0.000 0.951 30 K CA -0.596 55.673 56.287 -0.030 0.000 0.844 30 K CB 1.603 34.084 32.500 -0.032 0.000 1.099 30 K HN 0.302 nan 8.250 nan 0.000 0.435 31 L N 2.606 123.886 121.223 0.095 0.000 2.534 31 L HA 0.241 4.581 4.340 0.000 0.000 0.271 31 L C 0.543 177.422 176.870 0.016 0.000 1.178 31 L CA 0.969 55.899 54.840 0.151 0.000 0.907 31 L CB 0.044 42.235 42.059 0.219 0.000 1.164 31 L HN 0.745 nan 8.230 nan 0.000 0.482 32 G N 4.307 113.085 108.800 -0.036 0.000 2.783 32 G HA2 0.205 4.165 3.960 0.000 0.000 0.182 32 G HA3 0.205 4.165 3.960 0.000 0.000 0.182 32 G C -0.302 174.594 174.900 -0.007 0.000 1.516 32 G CA -0.639 44.434 45.100 -0.045 0.000 1.079 32 G HN 0.518 nan 8.290 nan 0.000 0.573 33 K N -0.096 120.295 120.400 -0.015 0.000 2.258 33 K HA 0.352 4.672 4.320 0.000 0.000 0.264 33 K C -0.377 176.225 176.600 0.004 0.000 1.007 33 K CA 0.016 56.299 56.287 -0.007 0.000 0.941 33 K CB 1.326 33.818 32.500 -0.014 0.000 0.966 33 K HN 0.251 nan 8.250 nan 0.000 0.480 34 I N 1.590 122.162 120.570 0.003 0.000 2.362 34 I HA 0.134 4.304 4.170 0.000 0.000 0.289 34 I C 0.237 176.347 176.117 -0.011 0.000 0.994 34 I CA -0.329 60.972 61.300 0.002 0.000 1.158 34 I CB 1.651 39.654 38.000 0.006 0.000 1.315 34 I HN 0.558 nan 8.210 nan 0.000 0.451 35 S N 5.780 121.470 115.700 -0.018 0.000 2.671 35 S HA 0.779 5.249 4.470 0.000 0.000 0.299 35 S C -0.596 173.978 174.600 -0.043 0.000 1.116 35 S CA -1.122 57.060 58.200 -0.030 0.000 0.912 35 S CB 2.215 65.397 63.200 -0.028 0.000 1.130 35 S HN 0.550 nan 8.310 nan 0.000 0.501 36 R N 0.268 120.730 120.500 -0.063 0.000 2.561 36 R HA 0.754 5.094 4.340 0.000 0.000 0.297 36 R C -1.204 175.021 176.300 -0.126 0.000 0.969 36 R CA -0.380 55.665 56.100 -0.092 0.000 0.879 36 R CB 2.119 32.353 30.300 -0.110 0.000 1.178 36 R HN 0.712 nan 8.270 nan 0.000 0.445 37 S N 1.978 117.610 115.700 -0.114 0.000 2.541 37 S HA 0.428 4.898 4.470 0.000 0.000 0.280 37 S C -1.144 173.420 174.600 -0.059 0.000 1.112 37 S CA -0.668 57.474 58.200 -0.097 0.000 0.925 37 S CB 0.599 63.789 63.200 -0.016 0.000 1.067 37 S HN 0.403 nan 8.310 nan 0.000 0.479 38 Y N 2.175 122.500 120.300 0.042 0.000 2.597 38 Y HA 0.434 4.984 4.550 0.000 0.000 0.336 38 Y C 1.102 177.049 175.900 0.080 0.000 1.216 38 Y CA 0.462 58.595 58.100 0.056 0.000 1.463 38 Y CB 0.744 39.237 38.460 0.055 0.000 1.303 38 Y HN 0.585 nan 8.280 nan 0.000 0.576 39 S N 1.246 117.119 115.700 0.288 0.000 2.533 39 S HA 0.367 4.837 4.470 0.000 0.000 0.271 39 S C -0.375 174.336 174.600 0.185 0.000 1.143 39 S CA -0.807 57.527 58.200 0.223 0.000 0.891 39 S CB 1.044 64.388 63.200 0.239 0.000 1.105 39 S HN 0.673 nan 8.310 nan 0.000 0.468 40 D N 2.399 122.888 120.400 0.147 0.000 2.380 40 D HA 0.087 4.727 4.640 0.000 0.000 0.212 40 D C 1.386 177.709 176.300 0.038 0.000 1.021 40 D CA 0.139 54.196 54.000 0.094 0.000 0.884 40 D CB 0.166 41.024 40.800 0.097 0.000 1.001 40 D HN 0.552 nan 8.370 nan 0.000 0.506 41 K N -0.087 120.326 120.400 0.022 0.000 2.148 41 K HA -0.086 4.234 4.320 0.000 0.000 0.204 41 K C -0.180 176.229 176.600 -0.318 0.000 1.050 41 K CA 0.859 57.052 56.287 -0.155 0.000 0.942 41 K CB 0.233 32.631 32.500 -0.169 0.000 0.724 41 K HN 0.038 nan 8.250 nan 0.000 0.446 42 Y N 0.708 121.028 120.300 0.034 0.000 2.350 42 Y HA 0.323 4.873 4.550 0.000 0.000 0.338 42 Y C -2.303 173.618 175.900 0.034 0.000 0.961 42 Y CA -3.153 54.964 58.100 0.029 0.000 1.100 42 Y CB 1.472 39.948 38.460 0.026 0.000 1.179 42 Y HN 0.003 nan 8.280 nan 0.000 0.454 43 P HA -0.078 nan 4.420 nan 0.000 0.266 43 P C -0.256 177.110 177.300 0.110 0.000 1.195 43 P CA -0.109 63.054 63.100 0.104 0.000 0.768 43 P CB 0.582 32.327 31.700 0.075 0.000 0.838 44 E N 3.590 123.841 120.200 0.086 0.000 2.558 44 E HA -0.137 4.213 4.350 0.000 0.000 0.255 44 E C -0.072 176.557 176.600 0.049 0.000 0.968 44 E CA 0.238 56.681 56.400 0.071 0.000 0.939 44 E CB -0.479 29.259 29.700 0.064 0.000 0.921 44 E HN 0.440 nan 8.360 nan 0.000 0.477 45 N N 3.081 121.802 118.700 0.034 0.000 2.862 45 N HA -0.151 4.589 4.740 0.000 0.000 0.246 45 N C -1.244 174.272 175.510 0.010 0.000 1.111 45 N CA 0.715 53.773 53.050 0.013 0.000 0.688 45 N CB -1.041 37.453 38.487 0.011 0.000 1.018 45 N HN 0.613 nan 8.380 nan 0.000 0.556 46 E N 0.426 120.634 120.200 0.014 0.000 2.238 46 E HA 0.414 4.764 4.350 0.000 0.000 0.267 46 E C 0.370 176.926 176.600 -0.074 0.000 0.887 46 E CA -0.971 55.430 56.400 0.002 0.000 0.769 46 E CB 1.667 31.419 29.700 0.087 0.000 1.187 46 E HN 0.022 nan 8.360 nan 0.000 0.416 47 I N 3.454 123.954 120.570 -0.116 0.000 2.668 47 I HA -0.049 4.121 4.170 0.000 0.000 0.285 47 I C 1.333 177.219 176.117 -0.384 0.000 1.168 47 I CA 0.765 61.962 61.300 -0.171 0.000 1.424 47 I CB -0.075 37.852 38.000 -0.122 0.000 1.377 47 I HN 0.696 nan 8.210 nan 0.000 0.560 48 I N 4.121 124.481 120.570 -0.350 0.000 2.927 48 I HA 0.000 4.170 4.170 0.000 0.000 0.268 48 I C 0.738 176.667 176.117 -0.313 0.000 1.153 48 I CA 0.548 61.556 61.300 -0.486 0.000 1.459 48 I CB 0.250 38.128 38.000 -0.203 0.000 1.149 48 I HN 0.533 nan 8.210 nan 0.000 0.443 49 K N 0.212 120.515 120.400 -0.162 0.000 2.587 49 K HA 0.331 4.651 4.320 0.000 0.000 0.276 49 K C -0.915 175.666 176.600 -0.031 0.000 0.956 49 K CA -0.469 55.773 56.287 -0.074 0.000 0.857 49 K CB 1.687 34.160 32.500 -0.045 0.000 1.431 49 K HN 0.045 nan 8.250 nan 0.000 0.420 50 T N -1.350 113.203 114.554 -0.002 0.000 2.906 50 T HA 0.723 5.073 4.350 0.000 0.000 0.295 50 T C -0.941 173.759 174.700 -0.000 0.000 1.075 50 T CA -0.707 61.407 62.100 0.023 0.000 1.005 50 T CB 1.789 70.708 68.868 0.085 0.000 1.136 50 T HN 0.343 nan 8.240 nan 0.000 0.498 51 T N 3.526 118.069 114.554 -0.018 0.000 2.890 51 T HA 0.553 4.903 4.350 0.000 0.000 0.295 51 T C -2.794 171.865 174.700 -0.069 0.000 0.993 51 T CA -0.980 61.099 62.100 -0.035 0.000 0.979 51 T CB 1.459 70.308 68.868 -0.031 0.000 0.967 51 T HN 0.465 nan 8.240 nan 0.000 0.441 52 P HA 0.132 nan 4.420 nan 0.000 0.270 52 P C 0.057 177.346 177.300 -0.018 0.000 1.223 52 P CA -0.532 62.544 63.100 -0.039 0.000 0.785 52 P CB 0.510 32.184 31.700 -0.043 0.000 0.923 53 N N 0.008 118.705 118.700 -0.005 0.000 2.415 53 N HA 0.033 4.773 4.740 0.000 0.000 0.248 53 N C 0.017 175.539 175.510 0.020 0.000 1.271 53 N CA 0.392 53.447 53.050 0.010 0.000 0.913 53 N CB -0.324 38.169 38.487 0.009 0.000 1.129 53 N HN 0.339 nan 8.380 nan 0.000 0.444 54 T N 0.700 115.273 114.554 0.032 0.000 2.923 54 T HA 0.148 4.498 4.350 0.000 0.000 0.304 54 T C 1.426 176.142 174.700 0.028 0.000 1.044 54 T CA 1.248 63.372 62.100 0.040 0.000 1.141 54 T CB -0.031 68.860 68.868 0.039 0.000 1.023 54 T HN 0.715 nan 8.240 nan 0.000 0.533 55 G N 2.733 111.550 108.800 0.028 0.000 2.220 55 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 55 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 55 G C 0.026 174.933 174.900 0.011 0.000 0.977 55 G CA 0.348 45.459 45.100 0.019 0.000 0.634 55 G HN 0.766 nan 8.290 nan 0.000 0.539 56 E N 0.749 120.953 120.200 0.008 0.000 2.360 56 E HA 0.294 4.644 4.350 0.000 0.000 0.269 56 E C 0.904 177.500 176.600 -0.006 0.000 1.022 56 E CA -0.653 55.747 56.400 -0.001 0.000 0.887 56 E CB 0.715 30.412 29.700 -0.005 0.000 0.990 56 E HN 0.342 nan 8.360 nan 0.000 0.426 57 R N 1.968 122.463 120.500 -0.007 0.000 2.640 57 R HA 0.121 4.461 4.340 0.000 0.000 0.270 57 R C -0.778 175.511 176.300 -0.019 0.000 1.024 57 R CA 0.223 56.317 56.100 -0.010 0.000 1.085 57 R CB 0.542 30.837 30.300 -0.009 0.000 0.963 57 R HN 0.308 nan 8.270 nan 0.000 0.426 58 V N 2.894 122.796 119.914 -0.020 0.000 3.147 58 V HA 0.337 4.457 4.120 0.000 0.000 0.306 58 V C -1.241 174.838 176.094 -0.025 0.000 1.209 58 V CA -0.678 61.603 62.300 -0.031 0.000 1.023 58 V CB 2.610 34.406 31.823 -0.046 0.000 1.059 58 V HN 0.897 nan 8.190 nan 0.000 0.435 59 E N 1.774 121.956 120.200 -0.030 0.000 2.263 59 E HA 0.485 4.835 4.350 0.000 0.000 0.264 59 E C -0.818 175.767 176.600 -0.025 0.000 0.923 59 E CA -1.041 55.345 56.400 -0.023 0.000 0.802 59 E CB 1.979 31.667 29.700 -0.020 0.000 1.228 59 E HN 0.585 nan 8.360 nan 0.000 0.417 60 R N 0.276 120.766 120.500 -0.017 0.000 2.504 60 R HA 0.008 4.348 4.340 0.000 0.000 0.291 60 R C 0.804 177.092 176.300 -0.020 0.000 0.974 60 R CA 1.647 57.738 56.100 -0.014 0.000 1.077 60 R CB -0.312 29.984 30.300 -0.007 0.000 0.926 60 R HN 0.841 nan 8.270 nan 0.000 0.407 61 G N 2.925 111.712 108.800 -0.022 0.000 2.199 61 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 61 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 61 G C -0.199 174.674 174.900 -0.044 0.000 0.982 61 G CA 0.239 45.323 45.100 -0.027 0.000 0.632 61 G HN 0.689 nan 8.290 nan 0.000 0.529 62 D N 1.192 121.558 120.400 -0.056 0.000 2.390 62 D HA 0.473 5.113 4.640 0.000 0.000 0.236 62 D C 0.981 177.211 176.300 -0.115 0.000 1.189 62 D CA 0.761 54.715 54.000 -0.076 0.000 0.887 62 D CB 0.877 41.631 40.800 -0.078 0.000 1.198 62 D HN 0.283 nan 8.370 nan 0.000 0.444 63 S N -0.299 115.325 115.700 -0.126 0.000 2.693 63 S HA 0.575 5.045 4.470 0.000 0.000 0.276 63 S C -0.224 174.214 174.600 -0.270 0.000 1.192 63 S CA -0.843 57.249 58.200 -0.179 0.000 0.994 63 S CB 1.431 64.559 63.200 -0.120 0.000 1.012 63 S HN 0.187 nan 8.310 nan 0.000 0.550 64 V N 2.278 121.943 119.914 -0.415 0.000 2.447 64 V HA 0.270 4.390 4.120 0.000 0.000 0.292 64 V C -0.939 174.997 176.094 -0.263 0.000 1.021 64 V CA -0.955 61.069 62.300 -0.460 0.000 0.850 64 V CB 1.678 32.937 31.823 -0.941 0.000 1.005 64 V HN 0.756 nan 8.190 nan 0.000 0.426 65 D N 3.265 123.589 120.400 -0.126 0.000 2.399 65 D HA 0.405 5.045 4.640 0.000 0.000 0.241 65 D C 0.076 176.381 176.300 0.008 0.000 1.133 65 D CA 0.272 54.246 54.000 -0.044 0.000 0.890 65 D CB 1.945 42.722 40.800 -0.038 0.000 1.201 65 D HN 0.526 nan 8.370 nan 0.000 0.432 66 V N -1.091 118.845 119.914 0.038 0.000 2.789 66 V HA 0.662 4.782 4.120 0.000 0.000 0.311 66 V C -0.443 175.655 176.094 0.007 0.000 1.073 66 V CA -0.918 61.412 62.300 0.051 0.000 0.921 66 V CB 1.877 33.762 31.823 0.103 0.000 1.009 66 V HN 0.201 nan 8.190 nan 0.000 0.426 67 V N 5.345 125.250 119.914 -0.016 0.000 2.435 67 V HA 0.582 4.702 4.120 0.000 0.000 0.290 67 V C -0.218 175.844 176.094 -0.054 0.000 1.030 67 V CA -0.476 61.803 62.300 -0.034 0.000 0.881 67 V CB 1.454 33.255 31.823 -0.037 0.000 0.983 67 V HN 0.756 nan 8.190 nan 0.000 0.445 68 I N 2.709 123.250 120.570 -0.048 0.000 2.460 68 I HA 0.360 4.530 4.170 0.000 0.000 0.298 68 I C 0.564 176.659 176.117 -0.038 0.000 0.989 68 I CA -0.262 61.009 61.300 -0.048 0.000 1.173 68 I CB 1.795 39.775 38.000 -0.033 0.000 1.338 68 I HN 0.644 nan 8.210 nan 0.000 0.456 69 S N 4.308 119.999 115.700 -0.016 0.000 2.531 69 S HA 0.144 4.614 4.470 0.000 0.000 0.279 69 S C 0.786 175.404 174.600 0.031 0.000 1.305 69 S CA -0.108 58.114 58.200 0.037 0.000 1.058 69 S CB 0.145 63.407 63.200 0.104 0.000 0.899 69 S HN 0.555 nan 8.310 nan 0.000 0.493 70 K N 3.620 124.037 120.400 0.028 0.000 2.446 70 K HA 0.304 4.624 4.320 0.000 0.000 0.203 70 K C 1.051 177.761 176.600 0.182 0.000 1.027 70 K CA 0.273 56.578 56.287 0.030 0.000 1.166 70 K CB -0.055 32.333 32.500 -0.187 0.000 0.869 70 K HN 0.935 nan 8.250 nan 0.000 0.504 71 G N 2.202 111.110 108.800 0.180 0.000 2.796 71 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 71 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 71 G C -2.772 172.269 174.900 0.236 0.000 1.381 71 G CA -1.227 43.980 45.100 0.179 0.000 0.867 71 G HN -0.023 nan 8.290 nan 0.000 0.552 72 P HA 0.241 nan 4.420 nan 0.000 0.265 72 P C 0.087 177.298 177.300 -0.149 0.000 1.193 72 P CA 0.210 63.333 63.100 0.038 0.000 0.765 72 P CB 0.663 32.365 31.700 0.004 0.000 0.823 73 E N 3.411 123.365 120.200 -0.409 0.000 2.376 73 E HA 0.050 4.400 4.350 0.000 0.000 0.266 73 E C -0.479 175.820 176.600 -0.501 0.000 1.009 73 E CA 0.028 55.850 56.400 -0.962 0.000 0.902 73 E CB 0.297 29.472 29.700 -0.876 0.000 0.972 73 E HN 0.285 nan 8.360 nan 0.000 0.439 74 K N 2.261 122.409 120.400 -0.420 0.000 2.395 74 K HA 0.518 4.838 4.320 0.000 0.000 0.247 74 K C -0.912 175.586 176.600 -0.171 0.000 0.973 74 K CA -0.975 55.178 56.287 -0.224 0.000 0.828 74 K CB 2.144 34.564 32.500 -0.134 0.000 1.272 74 K HN 0.395 nan 8.250 nan 0.000 0.439 75 V N -1.608 118.234 119.914 -0.121 0.000 3.141 75 V HA 0.547 4.667 4.120 0.000 0.000 0.312 75 V C -0.966 175.096 176.094 -0.053 0.000 1.157 75 V CA -1.258 60.993 62.300 -0.082 0.000 1.041 75 V CB 1.679 33.454 31.823 -0.080 0.000 1.071 75 V HN 0.444 nan 8.190 nan 0.000 0.441 76 K N 1.965 122.343 120.400 -0.036 0.000 2.349 76 K HA 0.485 4.805 4.320 0.000 0.000 0.288 76 K C -0.281 176.305 176.600 -0.023 0.000 1.058 76 K CA -0.398 55.875 56.287 -0.024 0.000 0.953 76 K CB 0.568 33.059 32.500 -0.015 0.000 0.997 76 K HN 0.840 nan 8.250 nan 0.000 0.477 77 M N 7.439 127.028 119.600 -0.019 0.000 2.303 77 M HA 0.101 4.581 4.480 0.000 0.000 0.350 77 M C -2.093 174.203 176.300 -0.008 0.000 1.518 77 M CA -1.168 54.123 55.300 -0.014 0.000 1.070 77 M CB 0.300 32.895 32.600 -0.009 0.000 1.910 77 M HN 0.376 nan 8.290 nan 0.000 0.458 78 P HA 0.070 nan 4.420 nan 0.000 0.274 78 P C -1.177 176.125 177.300 0.004 0.000 1.246 78 P CA -0.272 62.827 63.100 -0.002 0.000 0.795 78 P CB 0.479 32.176 31.700 -0.005 0.000 1.006 79 N N 1.102 119.807 118.700 0.008 0.000 2.439 79 N HA 0.168 4.908 4.740 0.000 0.000 0.249 79 N C 0.597 176.118 175.510 0.018 0.000 1.003 79 N CA -0.258 52.800 53.050 0.015 0.000 0.942 79 N CB 0.789 39.285 38.487 0.015 0.000 1.115 79 N HN 0.192 nan 8.380 nan 0.000 0.505 80 V N 2.332 122.259 119.914 0.023 0.000 3.556 80 V HA 0.375 4.495 4.120 0.000 0.000 0.287 80 V C 0.884 177.003 176.094 0.042 0.000 1.422 80 V CA -0.236 62.079 62.300 0.025 0.000 1.038 80 V CB -0.333 31.498 31.823 0.014 0.000 0.850 80 V HN 0.437 nan 8.190 nan 0.000 0.437 81 I N 3.345 123.943 120.570 0.048 0.000 2.821 81 I HA 0.368 4.538 4.170 0.000 0.000 0.294 81 I C 1.623 177.785 176.117 0.076 0.000 1.210 81 I CA 1.964 63.300 61.300 0.061 0.000 1.430 81 I CB 0.165 38.194 38.000 0.048 0.000 1.356 81 I HN 0.547 nan 8.210 nan 0.000 0.563 82 G N 5.102 113.969 108.800 0.112 0.000 2.217 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 82 G C 0.214 175.273 174.900 0.265 0.000 0.990 82 G CA -0.363 44.830 45.100 0.155 0.000 0.627 82 G HN 0.469 nan 8.290 nan 0.000 0.522 83 L N 1.501 122.825 121.223 0.167 0.000 2.418 83 L HA 0.455 4.795 4.340 0.000 0.000 0.265 83 L C -1.762 175.056 176.870 -0.088 0.000 1.143 83 L CA -2.194 52.705 54.840 0.098 0.000 0.809 83 L CB 0.440 42.510 42.059 0.018 0.000 1.124 83 L HN -0.104 nan 8.230 nan 0.000 0.456 84 P HA 0.012 nan 4.420 nan 0.000 0.269 84 P C 0.190 177.291 177.300 -0.332 0.000 1.215 84 P CA -0.281 62.337 63.100 -0.803 0.000 0.780 84 P CB 0.648 31.927 31.700 -0.701 0.000 0.898 85 K N 2.354 122.595 120.400 -0.266 0.000 2.059 85 K HA -0.271 4.049 4.320 0.000 0.000 0.212 85 K C 1.718 178.254 176.600 -0.107 0.000 1.050 85 K CA 2.425 58.630 56.287 -0.136 0.000 0.927 85 K CB -0.140 32.298 32.500 -0.103 0.000 0.714 85 K HN 0.566 nan 8.250 nan 0.000 0.447 86 E N 0.261 120.392 120.200 -0.114 0.000 2.106 86 E HA -0.217 4.133 4.350 0.000 0.000 0.192 86 E C 1.968 178.526 176.600 -0.069 0.000 0.984 86 E CA 1.424 57.776 56.400 -0.080 0.000 0.806 86 E CB -0.269 29.388 29.700 -0.071 0.000 0.750 86 E HN 0.447 nan 8.360 nan 0.000 0.458 87 E N 0.852 121.001 120.200 -0.084 0.000 2.058 87 E HA -0.266 4.084 4.350 0.000 0.000 0.194 87 E C 2.087 178.660 176.600 -0.045 0.000 0.997 87 E CA 1.315 57.680 56.400 -0.059 0.000 0.801 87 E CB -0.267 29.396 29.700 -0.061 0.000 0.746 87 E HN 0.396 nan 8.360 nan 0.000 0.450 88 A N 0.959 123.747 122.820 -0.052 0.000 1.908 88 A HA -0.192 4.128 4.320 0.000 0.000 0.218 88 A C 2.207 179.773 177.584 -0.030 0.000 1.181 88 A CA 1.397 53.414 52.037 -0.033 0.000 0.627 88 A CB -0.662 18.318 19.000 -0.033 0.000 0.818 88 A HN 0.321 nan 8.150 nan 0.000 0.445 89 L N -1.302 119.898 121.223 -0.038 0.000 2.072 89 L HA -0.202 4.138 4.340 0.000 0.000 0.205 89 L C 2.932 179.785 176.870 -0.028 0.000 1.079 89 L CA 1.375 56.195 54.840 -0.033 0.000 0.752 89 L CB -0.609 41.428 42.059 -0.038 0.000 0.906 89 L HN 0.475 nan 8.230 nan 0.000 0.436 90 Q N 0.087 119.870 119.800 -0.028 0.000 2.045 90 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 90 Q C 2.177 178.166 176.000 -0.019 0.000 0.991 90 Q CA 1.964 57.753 55.803 -0.023 0.000 0.851 90 Q CB -0.153 28.571 28.738 -0.023 0.000 0.911 90 Q HN 0.175 nan 8.270 nan 0.000 0.418 91 K N 0.728 121.117 120.400 -0.019 0.000 2.211 91 K HA -0.142 4.178 4.320 0.000 0.000 0.204 91 K C 1.704 178.294 176.600 -0.016 0.000 1.047 91 K CA 1.015 57.293 56.287 -0.015 0.000 0.935 91 K CB -0.105 32.387 32.500 -0.012 0.000 0.728 91 K HN 0.141 nan 8.250 nan 0.000 0.452 92 L N -0.061 121.151 121.223 -0.019 0.000 2.068 92 L HA -0.087 4.253 4.340 0.000 0.000 0.204 92 L C 2.382 179.238 176.870 -0.023 0.000 1.076 92 L CA 1.192 56.019 54.840 -0.021 0.000 0.753 92 L CB -0.302 41.743 42.059 -0.022 0.000 0.910 92 L HN 0.103 nan 8.230 nan 0.000 0.439 93 K N 0.027 120.415 120.400 -0.020 0.000 2.063 93 K HA -0.204 4.116 4.320 0.000 0.000 0.208 93 K C 2.231 178.821 176.600 -0.016 0.000 1.048 93 K CA 1.814 58.091 56.287 -0.017 0.000 0.928 93 K CB -0.235 32.257 32.500 -0.014 0.000 0.713 93 K HN 0.348 nan 8.250 nan 0.000 0.442 94 S N 0.657 116.348 115.700 -0.015 0.000 2.488 94 S HA -0.130 4.340 4.470 0.000 0.000 0.246 94 S C 1.453 176.043 174.600 -0.017 0.000 0.992 94 S CA 1.016 59.208 58.200 -0.013 0.000 0.963 94 S CB -0.295 62.898 63.200 -0.012 0.000 0.754 94 S HN 0.278 nan 8.310 nan 0.000 0.519 95 L N 0.102 121.310 121.223 -0.024 0.000 2.808 95 L HA 0.436 4.776 4.340 0.000 0.000 0.246 95 L C 1.623 178.464 176.870 -0.048 0.000 1.153 95 L CA 0.142 54.962 54.840 -0.034 0.000 0.956 95 L CB -0.112 41.925 42.059 -0.037 0.000 1.270 95 L HN 0.499 nan 8.230 nan 0.000 0.528 96 G N 1.009 109.786 108.800 -0.037 0.000 2.159 96 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 96 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 96 G C 0.154 175.026 174.900 -0.048 0.000 0.977 96 G CA -0.201 44.875 45.100 -0.040 0.000 0.652 96 G HN 0.243 nan 8.290 nan 0.000 0.531 97 L N 0.324 121.520 121.223 -0.045 0.000 2.334 97 L HA 0.406 4.746 4.340 0.000 0.000 0.286 97 L C 1.381 178.238 176.870 -0.021 0.000 1.108 97 L CA -0.170 54.647 54.840 -0.040 0.000 0.875 97 L CB 0.757 42.791 42.059 -0.042 0.000 1.246 97 L HN 0.142 nan 8.230 nan 0.000 0.439 98 K N 0.293 120.688 120.400 -0.008 0.000 2.412 98 K HA 0.068 4.388 4.320 0.000 0.000 0.202 98 K C 0.105 176.703 176.600 -0.004 0.000 1.102 98 K CA -0.177 56.109 56.287 -0.002 0.000 1.027 98 K CB 0.570 33.076 32.500 0.010 0.000 0.931 98 K HN 0.337 nan 8.250 nan 0.000 0.557 99 D N 2.259 122.659 120.400 -0.001 0.000 2.558 99 D HA 0.068 4.708 4.640 0.000 0.000 0.221 99 D C -1.169 175.119 176.300 -0.020 0.000 1.143 99 D CA -0.096 53.900 54.000 -0.006 0.000 1.010 99 D CB 0.119 40.922 40.800 0.005 0.000 1.068 99 D HN -0.233 nan 8.370 nan 0.000 0.511 100 V N 2.776 122.673 119.914 -0.028 0.000 2.444 100 V HA 0.433 4.553 4.120 0.000 0.000 0.294 100 V C 0.402 176.463 176.094 -0.055 0.000 1.022 100 V CA -0.878 61.397 62.300 -0.042 0.000 0.850 100 V CB 1.707 33.507 31.823 -0.040 0.000 0.992 100 V HN 0.522 nan 8.190 nan 0.000 0.426 101 T N 3.519 118.029 114.554 -0.075 0.000 2.824 101 T HA 0.724 5.074 4.350 0.000 0.000 0.280 101 T C -0.456 174.162 174.700 -0.135 0.000 0.995 101 T CA -0.657 61.388 62.100 -0.093 0.000 1.009 101 T CB 1.451 70.264 68.868 -0.091 0.000 0.955 101 T HN 0.289 nan 8.240 nan 0.000 0.452 102 I N 2.459 122.955 120.570 -0.123 0.000 2.385 102 I HA 0.422 4.592 4.170 0.000 0.000 0.294 102 I C 0.361 176.379 176.117 -0.166 0.000 0.988 102 I CA -0.632 60.582 61.300 -0.145 0.000 1.265 102 I CB 1.205 39.148 38.000 -0.095 0.000 1.388 102 I HN 0.747 nan 8.210 nan 0.000 0.480 103 E N 5.352 125.418 120.200 -0.224 0.000 2.224 103 E HA 0.370 4.720 4.350 0.000 0.000 0.265 103 E C -0.958 175.591 176.600 -0.085 0.000 0.878 103 E CA -0.801 55.491 56.400 -0.179 0.000 0.759 103 E CB 2.801 32.313 29.700 -0.313 0.000 1.164 103 E HN 0.413 nan 8.360 nan 0.000 0.414 104 K N 1.627 121.991 120.400 -0.059 0.000 2.211 104 K HA 0.457 4.777 4.320 0.000 0.000 0.275 104 K C -0.122 176.436 176.600 -0.071 0.000 1.024 104 K CA -0.564 55.685 56.287 -0.063 0.000 0.887 104 K CB 1.407 33.848 32.500 -0.098 0.000 1.084 104 K HN 0.314 nan 8.250 nan 0.000 0.463 105 V N -0.289 119.588 119.914 -0.061 0.000 3.049 105 V HA 0.440 4.560 4.120 0.000 0.000 0.309 105 V C -1.040 174.981 176.094 -0.121 0.000 1.148 105 V CA -1.309 60.952 62.300 -0.065 0.000 0.990 105 V CB 0.770 32.645 31.823 0.087 0.000 1.039 105 V HN 0.540 nan 8.190 nan 0.000 0.430 106 Y N 2.154 122.482 120.300 0.046 0.000 2.397 106 Y HA 0.520 5.070 4.550 0.000 0.000 0.335 106 Y C 0.878 176.795 175.900 0.028 0.000 1.213 106 Y CA 0.496 58.616 58.100 0.034 0.000 1.391 106 Y CB 0.540 39.013 38.460 0.022 0.000 1.293 106 Y HN 0.941 nan 8.280 nan 0.000 0.557 107 N N 0.975 119.790 118.700 0.191 0.000 2.598 107 N HA 0.077 4.817 4.740 0.000 0.000 0.263 107 N C -0.962 174.596 175.510 0.080 0.000 1.254 107 N CA -0.497 52.616 53.050 0.104 0.000 0.863 107 N CB 1.404 39.938 38.487 0.078 0.000 1.586 107 N HN 0.740 nan 8.380 nan 0.000 0.491 108 N N 1.154 119.882 118.700 0.046 0.000 2.184 108 N HA 0.062 4.802 4.740 0.000 0.000 0.206 108 N C 0.262 175.780 175.510 0.014 0.000 1.151 108 N CA 0.408 53.475 53.050 0.028 0.000 0.878 108 N CB 0.423 38.921 38.487 0.018 0.000 1.014 108 N HN 0.564 nan 8.380 nan 0.000 0.512 109 Q N -0.096 119.712 119.800 0.014 0.000 2.390 109 Q HA 0.430 4.770 4.340 0.000 0.000 0.216 109 Q C 0.091 176.088 176.000 -0.005 0.000 0.916 109 Q CA 0.602 56.407 55.803 0.004 0.000 0.911 109 Q CB 0.613 29.355 28.738 0.007 0.000 1.035 109 Q HN 0.356 nan 8.270 nan 0.000 0.541 110 A N 1.827 124.654 122.820 0.011 0.000 2.337 110 A HA 0.626 4.946 4.320 0.000 0.000 0.329 110 A C -2.574 175.000 177.584 -0.016 0.000 1.146 110 A CA -1.773 50.264 52.037 0.001 0.000 0.800 110 A CB 0.665 19.711 19.000 0.078 0.000 1.220 110 A HN -0.115 nan 8.150 nan 0.000 0.472 111 P HA 0.188 nan 4.420 nan 0.000 0.274 111 P C -0.473 176.869 177.300 0.070 0.000 1.256 111 P CA -0.661 62.375 63.100 -0.107 0.000 0.795 111 P CB 0.430 31.943 31.700 -0.311 0.000 1.038 112 K N 0.802 121.260 120.400 0.096 0.000 2.530 112 K HA 0.113 4.433 4.320 0.000 0.000 0.280 112 K C 1.041 177.790 176.600 0.250 0.000 1.004 112 K CA 1.287 57.658 56.287 0.140 0.000 1.071 112 K CB -0.989 31.573 32.500 0.104 0.000 0.876 112 K HN 0.792 nan 8.250 nan 0.000 0.487 113 G N 2.745 111.655 108.800 0.185 0.000 2.176 113 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 113 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 113 G C -0.759 174.176 174.900 0.058 0.000 0.979 113 G CA 0.226 45.396 45.100 0.116 0.000 0.641 113 G HN 0.558 nan 8.290 nan 0.000 0.530 114 Y N 0.464 120.771 120.300 0.013 0.000 2.446 114 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 114 Y C 0.821 176.735 175.900 0.024 0.000 1.055 114 Y CA -1.917 56.193 58.100 0.016 0.000 1.101 114 Y CB 0.955 39.425 38.460 0.018 0.000 1.221 114 Y HN 0.007 nan 8.280 nan 0.000 0.460 115 I N 2.649 123.304 120.570 0.141 0.000 2.581 115 I HA 0.011 4.181 4.170 0.000 0.000 0.285 115 I C 1.104 177.296 176.117 0.124 0.000 1.129 115 I CA 0.305 61.670 61.300 0.109 0.000 1.397 115 I CB 0.008 38.050 38.000 0.070 0.000 1.399 115 I HN 0.880 nan 8.210 nan 0.000 0.537 116 A N 5.704 128.599 122.820 0.124 0.000 2.081 116 A HA 0.084 4.404 4.320 0.000 0.000 0.214 116 A C 0.833 178.460 177.584 0.071 0.000 1.158 116 A CA 0.565 52.657 52.037 0.093 0.000 0.724 116 A CB -0.117 18.932 19.000 0.082 0.000 0.826 116 A HN 0.771 nan 8.150 nan 0.000 0.463 117 N N -1.625 117.148 118.700 0.121 0.000 2.636 117 N HA 0.328 5.068 4.740 0.000 0.000 0.261 117 N C -1.722 173.922 175.510 0.224 0.000 1.195 117 N CA -0.383 52.728 53.050 0.101 0.000 0.902 117 N CB 1.078 39.512 38.487 -0.088 0.000 1.627 117 N HN 0.148 nan 8.380 nan 0.000 0.491 118 Q N 0.940 120.831 119.800 0.152 0.000 2.316 118 Q HA 0.390 4.731 4.340 0.000 0.000 0.264 118 Q C 0.218 176.312 176.000 0.158 0.000 0.987 118 Q CA -0.540 55.350 55.803 0.146 0.000 0.852 118 Q CB 1.853 30.635 28.738 0.074 0.000 1.287 118 Q HN 0.675 nan 8.270 nan 0.000 0.448 119 S N 1.071 116.879 115.700 0.181 0.000 2.372 119 S HA -0.093 4.377 4.470 0.000 0.000 0.227 119 S C 0.623 175.269 174.600 0.075 0.000 1.044 119 S CA 0.937 59.223 58.200 0.144 0.000 1.050 119 S CB 0.287 63.536 63.200 0.082 0.000 0.901 119 S HN 0.447 nan 8.310 nan 0.000 0.447 120 V N 2.298 122.242 119.914 0.050 0.000 2.384 120 V HA 0.351 4.471 4.120 0.000 0.000 0.287 120 V C 0.266 176.374 176.094 0.023 0.000 1.020 120 V CA -0.752 61.564 62.300 0.027 0.000 0.850 120 V CB 1.173 33.004 31.823 0.013 0.000 0.987 120 V HN 0.518 nan 8.190 nan 0.000 0.436 121 T N 3.028 117.593 114.554 0.017 0.000 2.918 121 T HA 0.634 4.984 4.350 0.000 0.000 0.302 121 T C 0.586 175.292 174.700 0.009 0.000 1.045 121 T CA 0.108 62.216 62.100 0.014 0.000 1.114 121 T CB 1.252 70.126 68.868 0.010 0.000 0.965 121 T HN 1.072 nan 8.240 nan 0.000 0.540 125 E N 1.219 121.411 120.200 -0.015 0.000 2.257 125 E HA 0.437 4.787 4.350 0.000 0.000 0.278 125 E C -0.802 175.780 176.600 -0.031 0.000 1.049 125 E CA -0.171 56.213 56.400 -0.025 0.000 0.876 125 E CB 1.187 30.875 29.700 -0.021 0.000 1.035 125 E HN 0.454 nan 8.360 nan 0.000 0.419 126 I N 1.839 122.381 120.570 -0.046 0.000 2.569 126 I HA 0.370 4.540 4.170 0.000 0.000 0.296 126 I C -0.609 175.457 176.117 -0.084 0.000 1.028 126 I CA -0.668 60.602 61.300 -0.051 0.000 1.082 126 I CB 1.518 39.493 38.000 -0.040 0.000 1.264 126 I HN 0.506 nan 8.210 nan 0.000 0.429 127 A N 6.583 129.354 122.820 -0.081 0.000 2.520 127 A HA 0.189 4.509 4.320 0.000 0.000 0.245 127 A C 0.877 178.369 177.584 -0.153 0.000 1.072 127 A CA -0.051 51.915 52.037 -0.118 0.000 0.761 127 A CB -0.108 18.851 19.000 -0.068 0.000 1.004 127 A HN 0.879 nan 8.150 nan 0.000 0.499 128 I N -0.575 119.827 120.570 -0.281 0.000 3.564 128 I HA 0.131 4.301 4.170 0.000 0.000 0.294 128 I C -0.118 175.772 176.117 -0.378 0.000 1.289 128 I CA 0.277 61.370 61.300 -0.346 0.000 1.325 128 I CB -0.282 37.471 38.000 -0.411 0.000 1.039 128 I HN 0.478 nan 8.210 nan 0.000 0.474 129 H N 1.510 120.555 119.070 -0.042 0.000 2.547 129 H HA 0.256 4.812 4.556 0.000 0.000 0.342 129 H C -0.441 174.872 175.328 -0.025 0.000 1.048 129 H CA -0.914 55.117 56.048 -0.029 0.000 1.204 129 H CB 1.305 31.054 29.762 -0.022 0.000 1.493 129 H HN 0.164 nan 8.280 nan 0.000 0.511 130 D N 1.492 121.953 120.400 0.103 0.000 2.723 130 D HA -0.194 4.446 4.640 0.000 0.000 0.236 130 D C 0.876 177.188 176.300 0.019 0.000 1.138 130 D CA 1.111 55.137 54.000 0.043 0.000 0.676 130 D CB -0.796 40.023 40.800 0.031 0.000 1.069 130 D HN 0.583 nan 8.370 nan 0.000 0.430 131 S N -0.397 115.309 115.700 0.009 0.000 2.481 131 S HA -0.155 4.315 4.470 0.000 0.000 0.231 131 S C 0.901 175.496 174.600 -0.008 0.000 0.996 131 S CA 0.487 58.681 58.200 -0.009 0.000 0.942 131 S CB -0.065 63.119 63.200 -0.026 0.000 0.768 131 S HN 0.458 nan 8.310 nan 0.000 0.520 132 N N 2.024 120.720 118.700 -0.007 0.000 2.686 132 N HA -0.119 4.621 4.740 0.000 0.000 0.261 132 N C -0.677 174.824 175.510 -0.016 0.000 1.001 132 N CA 0.782 53.825 53.050 -0.012 0.000 0.764 132 N CB -1.419 37.064 38.487 -0.007 0.000 0.898 132 N HN 0.488 nan 8.380 nan 0.000 0.544 133 I N -0.095 120.462 120.570 -0.021 0.000 2.529 133 I HA 0.144 4.314 4.170 0.000 0.000 0.284 133 I C 0.905 176.993 176.117 -0.049 0.000 1.082 133 I CA 0.187 61.474 61.300 -0.023 0.000 1.406 133 I CB 0.810 38.797 38.000 -0.022 0.000 1.405 133 I HN 0.068 nan 8.210 nan 0.000 0.548 134 K N 6.620 126.986 120.400 -0.057 0.000 2.292 134 K HA 0.639 4.959 4.320 0.000 0.000 0.257 134 K C -1.415 175.082 176.600 -0.171 0.000 0.940 134 K CA -0.596 55.595 56.287 -0.159 0.000 0.811 134 K CB 1.620 33.994 32.500 -0.209 0.000 1.120 134 K HN 0.515 nan 8.250 nan 0.000 0.428 135 L N 4.501 125.588 121.223 -0.227 0.000 2.329 135 L HA 0.436 4.776 4.340 0.000 0.000 0.279 135 L C -1.094 175.626 176.870 -0.249 0.000 1.014 135 L CA -1.089 53.676 54.840 -0.124 0.000 0.814 135 L CB 1.321 43.346 42.059 -0.056 0.000 1.257 135 L HN 0.640 nan 8.230 nan 0.000 0.424 136 Y N 1.340 121.638 120.300 -0.005 0.000 2.417 136 Y HA 0.258 4.808 4.550 0.000 0.000 0.336 136 Y C 0.272 176.172 175.900 -0.001 0.000 0.961 136 Y CA -0.452 57.645 58.100 -0.006 0.000 1.215 136 Y CB 1.278 39.738 38.460 0.000 0.000 1.120 136 Y HN 0.490 nan 8.280 nan 0.000 0.499 137 E N 2.317 122.564 120.200 0.079 0.000 2.227 137 E HA 0.229 4.579 4.350 0.000 0.000 0.282 137 E C -0.413 176.223 176.600 0.059 0.000 1.015 137 E CA -0.408 56.024 56.400 0.054 0.000 0.823 137 E CB 1.003 30.703 29.700 0.000 0.000 1.081 137 E HN 0.544 nan 8.360 nan 0.000 0.396 138 S N 3.922 119.672 115.700 0.084 0.000 2.549 138 S HA 0.100 4.570 4.470 0.000 0.000 0.283 138 S C 0.763 175.386 174.600 0.038 0.000 1.320 138 S CA -0.341 57.903 58.200 0.074 0.000 1.058 138 S CB 0.339 63.602 63.200 0.106 0.000 0.882 138 S HN 0.614 nan 8.310 nan 0.000 0.498 139 L N 4.876 126.088 121.223 -0.018 0.000 2.685 139 L HA 0.333 4.673 4.340 0.000 0.000 0.233 139 L C 1.338 178.271 176.870 0.105 0.000 1.173 139 L CA 0.174 54.988 54.840 -0.043 0.000 0.961 139 L CB -1.069 40.788 42.059 -0.337 0.000 1.217 139 L HN 1.055 nan 8.230 nan 0.000 0.478 140 G N 0.733 109.609 108.800 0.126 0.000 2.796 140 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 140 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 140 G C -0.250 174.784 174.900 0.225 0.000 1.381 140 G CA -0.719 44.467 45.100 0.144 0.000 0.867 140 G HN 0.069 nan 8.290 nan 0.000 0.552 141 I N 0.515 121.171 120.570 0.144 0.000 2.634 141 I HA 0.211 4.381 4.170 0.000 0.000 0.284 141 I C 1.053 177.196 176.117 0.043 0.000 1.124 141 I CA -0.314 61.045 61.300 0.099 0.000 1.417 141 I CB 1.058 39.080 38.000 0.037 0.000 1.396 141 I HN 0.646 nan 8.210 nan 0.000 0.571 142 K N 5.689 125.963 120.400 -0.210 0.000 2.491 142 K HA -0.053 4.267 4.320 0.000 0.000 0.279 142 K C -0.514 175.955 176.600 -0.218 0.000 1.026 142 K CA 0.311 56.248 56.287 -0.583 0.000 1.070 142 K CB 0.400 32.443 32.500 -0.761 0.000 0.887 142 K HN 0.290 nan 8.250 nan 0.000 0.481 143 Q N 2.957 122.680 119.800 -0.128 0.000 2.274 143 Q HA 0.307 4.648 4.340 0.000 0.000 0.256 143 Q C -0.818 175.187 176.000 0.008 0.000 0.927 143 Q CA -0.559 55.240 55.803 -0.006 0.000 0.939 143 Q CB 1.642 30.410 28.738 0.051 0.000 1.201 143 Q HN 0.409 nan 8.270 nan 0.000 0.426 144 V N 3.288 123.249 119.914 0.078 0.000 2.604 144 V HA 0.251 4.371 4.120 0.000 0.000 0.305 144 V C -0.699 175.585 176.094 0.316 0.000 1.043 144 V CA -1.062 61.326 62.300 0.145 0.000 0.888 144 V CB 1.536 33.356 31.823 -0.006 0.000 0.995 144 V HN 0.681 nan 8.190 nan 0.000 0.429 145 Y N 3.820 124.223 120.300 0.172 0.000 2.402 145 Y HA 0.373 4.923 4.550 0.000 0.000 0.333 145 Y C 0.206 176.215 175.900 0.182 0.000 1.076 145 Y CA 0.016 58.196 58.100 0.133 0.000 1.299 145 Y CB 1.142 39.641 38.460 0.064 0.000 1.197 145 Y HN 0.425 nan 8.280 nan 0.000 0.517 146 V N 7.217 126.926 119.914 -0.342 0.000 2.339 146 V HA 0.072 4.192 4.120 0.000 0.000 0.261 146 V C 0.157 176.100 176.094 -0.252 0.000 1.058 146 V CA -0.819 61.285 62.300 -0.327 0.000 0.897 146 V CB 0.537 32.042 31.823 -0.528 0.000 1.052 146 V HN 0.741 nan 8.190 nan 0.000 0.480 147 E N 3.499 123.726 120.200 0.044 0.000 2.415 147 E HA -0.041 4.309 4.350 0.000 0.000 0.263 147 E C -0.226 176.241 176.600 -0.221 0.000 0.995 147 E CA -0.350 56.020 56.400 -0.051 0.000 0.915 147 E CB 0.542 30.102 29.700 -0.234 0.000 0.951 147 E HN 0.696 nan 8.360 nan 0.000 0.449 148 D N 4.509 124.784 120.400 -0.207 0.000 2.336 148 D HA 0.009 4.649 4.640 0.000 0.000 0.249 148 D C -0.624 175.563 176.300 -0.188 0.000 1.213 148 D CA -0.052 53.863 54.000 -0.142 0.000 0.870 148 D CB 0.123 40.869 40.800 -0.090 0.000 1.076 148 D HN 0.387 nan 8.370 nan 0.000 0.483 149 F N 1.720 121.737 119.950 0.111 0.000 2.647 149 F HA 0.180 4.707 4.527 0.000 0.000 0.300 149 F C 1.100 176.990 175.800 0.151 0.000 1.106 149 F CA -0.491 57.605 58.000 0.159 0.000 1.313 149 F CB 0.092 39.243 39.000 0.251 0.000 1.007 149 F HN 0.221 nan 8.300 nan 0.000 0.536 150 E N 0.376 120.684 120.200 0.181 0.000 2.465 150 E HA -0.065 4.285 4.350 0.000 0.000 0.260 150 E C 0.052 176.698 176.600 0.078 0.000 0.980 150 E CA 0.568 56.998 56.400 0.050 0.000 0.927 150 E CB 0.079 29.677 29.700 -0.172 0.000 0.934 150 E HN 0.246 nan 8.360 nan 0.000 0.459 151 H N 0.265 119.426 119.070 0.150 0.000 3.080 151 H HA -0.148 4.408 4.556 0.000 0.000 0.254 151 H C -0.339 175.069 175.328 0.133 0.000 1.179 151 H CA 0.936 57.055 56.048 0.118 0.000 1.144 151 H CB -1.137 28.675 29.762 0.084 0.000 1.261 151 H HN 0.401 nan 8.280 nan 0.000 0.333 152 K N 0.050 120.626 120.400 0.293 0.000 2.354 152 K HA 0.517 4.837 4.320 0.000 0.000 0.238 152 K C 0.652 177.354 176.600 0.170 0.000 1.068 152 K CA -0.544 55.888 56.287 0.243 0.000 0.925 152 K CB 1.705 34.414 32.500 0.348 0.000 1.286 152 K HN 0.066 nan 8.250 nan 0.000 0.500 153 S N 0.587 116.341 115.700 0.090 0.000 2.510 153 S HA 0.006 4.476 4.470 0.000 0.000 0.279 153 S C 1.040 175.595 174.600 -0.074 0.000 1.284 153 S CA -0.381 57.829 58.200 0.016 0.000 1.059 153 S CB -0.105 63.080 63.200 -0.026 0.000 0.901 153 S HN 0.520 nan 8.310 nan 0.000 0.491 154 F N 4.998 124.833 119.950 -0.191 0.000 2.171 154 F HA -0.021 4.506 4.527 0.000 0.000 0.300 154 F C 2.321 177.885 175.800 -0.393 0.000 1.090 154 F CA 1.964 59.752 58.000 -0.354 0.000 1.293 154 F CB -0.860 37.964 39.000 -0.293 0.000 1.013 154 F HN 0.664 nan 8.300 nan 0.000 0.486 155 S N 0.648 116.106 115.700 -0.403 0.000 2.359 155 S HA -0.223 4.247 4.470 0.000 0.000 0.224 155 S C 1.954 176.268 174.600 -0.477 0.000 1.035 155 S CA 1.708 59.642 58.200 -0.444 0.000 1.018 155 S CB -0.312 62.763 63.200 -0.208 0.000 0.876 155 S HN 0.434 nan 8.310 nan 0.000 0.448 156 K N 1.316 121.477 120.400 -0.399 0.000 2.097 156 K HA -0.001 4.319 4.320 0.000 0.000 0.206 156 K C 2.400 178.564 176.600 -0.728 0.000 1.049 156 K CA 1.133 57.178 56.287 -0.403 0.000 0.933 156 K CB -0.330 32.018 32.500 -0.254 0.000 0.717 156 K HN 0.339 nan 8.250 nan 0.000 0.442 157 A N 2.409 124.599 122.820 -1.050 0.000 1.845 157 A HA -0.219 4.101 4.320 0.000 0.000 0.215 157 A C 2.173 179.267 177.584 -0.815 0.000 1.195 157 A CA 1.694 52.898 52.037 -1.388 0.000 0.616 157 A CB -0.486 17.880 19.000 -1.057 0.000 0.832 157 A HN 0.223 nan 8.150 nan 0.000 0.443 158 K N -0.232 119.573 120.400 -0.993 0.000 2.020 158 K HA -0.237 4.083 4.320 0.000 0.000 0.212 158 K C 2.155 178.529 176.600 -0.376 0.000 1.050 158 K CA 2.102 57.942 56.287 -0.745 0.000 0.929 158 K CB -0.235 31.658 32.500 -1.011 0.000 0.714 158 K HN 0.423 nan 8.250 nan 0.000 0.443 159 K N -0.260 119.920 120.400 -0.366 0.000 2.026 159 K HA -0.117 4.203 4.320 0.000 0.000 0.208 159 K C 2.103 178.643 176.600 -0.100 0.000 1.048 159 K CA 1.303 57.471 56.287 -0.198 0.000 0.929 159 K CB -0.162 32.229 32.500 -0.180 0.000 0.713 159 K HN 0.256 nan 8.250 nan 0.000 0.439 160 A N 0.909 123.669 122.820 -0.100 0.000 1.933 160 A HA -0.132 4.188 4.320 0.000 0.000 0.218 160 A C 2.026 179.711 177.584 0.168 0.000 1.175 160 A CA 1.336 53.418 52.037 0.074 0.000 0.628 160 A CB -0.499 18.640 19.000 0.231 0.000 0.814 160 A HN 0.181 nan 8.150 nan 0.000 0.444 161 L N -0.854 120.476 121.223 0.178 0.000 2.209 161 L HA -0.060 4.280 4.340 0.000 0.000 0.207 161 L C 2.446 179.480 176.870 0.273 0.000 1.094 161 L CA 0.598 55.655 54.840 0.362 0.000 0.790 161 L CB -0.486 41.818 42.059 0.407 0.000 0.932 161 L HN 0.291 nan 8.230 nan 0.000 0.447 162 E N 0.730 120.998 120.200 0.114 0.000 2.085 162 E HA -0.225 4.125 4.350 0.000 0.000 0.194 162 E C 1.800 178.413 176.600 0.022 0.000 0.994 162 E CA 1.212 57.644 56.400 0.054 0.000 0.801 162 E CB -0.201 29.493 29.700 -0.010 0.000 0.743 162 E HN 0.550 nan 8.360 nan 0.000 0.453 163 E N 0.460 120.674 120.200 0.023 0.000 2.478 163 E HA -0.060 4.290 4.350 0.000 0.000 0.198 163 E C 1.261 177.853 176.600 -0.013 0.000 1.046 163 E CA 0.382 56.784 56.400 0.003 0.000 0.870 163 E CB 0.102 29.809 29.700 0.013 0.000 0.818 163 E HN 0.174 nan 8.360 nan 0.000 0.527 164 K N -0.343 120.049 120.400 -0.014 0.000 2.373 164 K HA 0.130 4.450 4.320 0.000 0.000 0.202 164 K C 0.916 177.293 176.600 -0.372 0.000 1.025 164 K CA 0.455 56.663 56.287 -0.132 0.000 1.115 164 K CB 1.373 33.860 32.500 -0.022 0.000 0.858 164 K HN 0.196 nan 8.250 nan 0.000 0.525 165 G N 1.513 110.168 108.800 -0.241 0.000 2.175 165 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 165 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 165 G C -0.017 174.745 174.900 -0.229 0.000 0.982 165 G CA -0.394 44.556 45.100 -0.250 0.000 0.641 165 G HN 0.152 nan 8.290 nan 0.000 0.527 166 F N 1.345 121.313 119.950 0.031 0.000 2.459 166 F HA 0.535 5.062 4.527 0.000 0.000 0.346 166 F C 1.160 176.987 175.800 0.045 0.000 1.128 166 F CA -0.192 57.834 58.000 0.043 0.000 1.268 166 F CB 0.709 39.753 39.000 0.072 0.000 1.161 166 F HN -0.077 nan 8.300 nan 0.000 0.583 167 K N 1.493 122.052 120.400 0.265 0.000 2.234 167 K HA 0.515 4.835 4.320 0.000 0.000 0.282 167 K C -1.052 175.670 176.600 0.203 0.000 1.039 167 K CA -0.444 55.949 56.287 0.176 0.000 0.928 167 K CB 1.256 33.830 32.500 0.123 0.000 1.039 167 K HN 0.304 nan 8.250 nan 0.000 0.470 168 V N 3.499 123.528 119.914 0.192 0.000 2.448 168 V HA 0.235 4.355 4.120 0.000 0.000 0.295 168 V C -0.362 175.884 176.094 0.254 0.000 1.025 168 V CA -0.681 61.780 62.300 0.269 0.000 0.859 168 V CB 1.449 33.408 31.823 0.228 0.000 0.988 168 V HN 0.751 nan 8.190 nan 0.000 0.431 169 E N 2.465 122.836 120.200 0.286 0.000 2.244 169 E HA 0.788 5.138 4.350 0.000 0.000 0.266 169 E C -0.886 175.855 176.600 0.235 0.000 0.914 169 E CA -0.579 55.945 56.400 0.207 0.000 0.794 169 E CB 2.388 32.157 29.700 0.115 0.000 1.210 169 E HN 0.755 nan 8.360 nan 0.000 0.414 170 S N 1.299 117.054 115.700 0.093 0.000 2.533 170 S HA 0.524 4.994 4.470 0.000 0.000 0.271 170 S C -0.960 173.588 174.600 -0.086 0.000 1.143 170 S CA -1.081 57.083 58.200 -0.060 0.000 0.891 170 S CB 1.625 64.570 63.200 -0.426 0.000 1.105 170 S HN 0.361 nan 8.310 nan 0.000 0.468 171 K N 1.182 121.523 120.400 -0.099 0.000 2.258 171 K HA 0.626 4.946 4.320 0.000 0.000 0.236 171 K C -0.636 175.875 176.600 -0.149 0.000 1.008 171 K CA -0.968 55.260 56.287 -0.098 0.000 0.869 171 K CB 1.336 33.798 32.500 -0.063 0.000 1.171 171 K HN 0.688 nan 8.250 nan 0.000 0.447 172 E N 1.024 121.138 120.200 -0.145 0.000 2.227 172 E HA 0.298 4.648 4.350 0.000 0.000 0.268 172 E C -1.124 175.365 176.600 -0.185 0.000 0.907 172 E CA -0.598 55.696 56.400 -0.177 0.000 0.786 172 E CB 2.261 31.845 29.700 -0.192 0.000 1.191 172 E HN 0.401 nan 8.360 nan 0.000 0.411 173 E N 0.918 121.005 120.200 -0.188 0.000 2.383 173 E HA 0.264 4.614 4.350 0.000 0.000 0.275 173 E C -1.402 175.088 176.600 -0.184 0.000 0.918 173 E CA -0.766 55.523 56.400 -0.186 0.000 0.764 173 E CB 1.527 31.188 29.700 -0.066 0.000 1.252 173 E HN 0.317 nan 8.360 nan 0.000 0.449 174 Y N 0.876 121.172 120.300 -0.006 0.000 2.411 174 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 174 Y C 0.633 176.532 175.900 -0.002 0.000 1.186 174 Y CA 0.329 58.426 58.100 -0.004 0.000 1.381 174 Y CB 1.177 39.636 38.460 -0.003 0.000 1.273 174 Y HN 0.230 nan 8.280 nan 0.000 0.546 175 S N 1.102 116.908 115.700 0.178 0.000 2.536 175 S HA 0.342 4.812 4.470 0.000 0.000 0.271 175 S C -0.305 174.336 174.600 0.068 0.000 1.134 175 S CA -0.808 57.448 58.200 0.092 0.000 0.897 175 S CB 1.083 64.316 63.200 0.055 0.000 1.094 175 S HN 0.679 nan 8.310 nan 0.000 0.473 176 D N 1.504 121.927 120.400 0.038 0.000 2.301 176 D HA 0.046 4.686 4.640 0.000 0.000 0.206 176 D C 0.713 177.015 176.300 0.003 0.000 0.979 176 D CA 0.650 54.661 54.000 0.018 0.000 0.874 176 D CB 0.188 40.993 40.800 0.008 0.000 0.968 176 D HN 0.813 nan 8.370 nan 0.000 0.510 177 D N 0.099 120.494 120.400 -0.007 0.000 2.398 177 D HA 0.016 4.656 4.640 0.000 0.000 0.210 177 D C 0.479 176.739 176.300 -0.068 0.000 1.094 177 D CA -0.030 53.948 54.000 -0.036 0.000 0.839 177 D CB 1.151 41.925 40.800 -0.044 0.000 0.963 177 D HN 0.084 nan 8.370 nan 0.000 0.506 178 I N 1.999 122.544 120.570 -0.041 0.000 2.418 178 I HA 0.228 4.398 4.170 0.000 0.000 0.287 178 I C -0.183 175.932 176.117 -0.004 0.000 1.008 178 I CA -0.895 60.378 61.300 -0.045 0.000 1.104 178 I CB 1.433 39.421 38.000 -0.021 0.000 1.264 178 I HN -0.330 nan 8.210 nan 0.000 0.438 179 D N 4.439 124.838 120.400 -0.002 0.000 2.478 179 D HA -0.042 4.598 4.640 0.000 0.000 0.234 179 D C 0.609 176.923 176.300 0.024 0.000 1.154 179 D CA 0.356 54.364 54.000 0.014 0.000 0.874 179 D CB 0.826 41.636 40.800 0.016 0.000 1.198 179 D HN 0.443 nan 8.370 nan 0.000 0.455 180 E N 0.143 120.358 120.200 0.024 0.000 2.558 180 E HA 0.100 4.451 4.350 0.000 0.000 0.255 180 E C 0.994 177.608 176.600 0.025 0.000 0.968 180 E CA 0.686 57.099 56.400 0.022 0.000 0.939 180 E CB 0.091 29.805 29.700 0.023 0.000 0.921 180 E HN 0.675 nan 8.360 nan 0.000 0.477 181 G N 3.884 112.698 108.800 0.022 0.000 2.179 181 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 181 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 181 G C -0.194 174.752 174.900 0.077 0.000 0.977 181 G CA 0.265 45.393 45.100 0.047 0.000 0.641 181 G HN 0.608 nan 8.290 nan 0.000 0.533 182 D N -0.408 120.032 120.400 0.067 0.000 2.294 182 D HA 0.543 5.183 4.640 0.000 0.000 0.250 182 D C 0.528 176.902 176.300 0.123 0.000 1.058 182 D CA -0.358 53.704 54.000 0.103 0.000 0.950 182 D CB 1.751 42.607 40.800 0.093 0.000 1.158 182 D HN 0.099 nan 8.370 nan 0.000 0.453 183 V N 3.638 123.671 119.914 0.200 0.000 2.408 183 V HA 0.023 4.143 4.120 0.000 0.000 0.267 183 V C 1.397 177.642 176.094 0.251 0.000 1.047 183 V CA -0.399 62.047 62.300 0.243 0.000 0.937 183 V CB 0.791 32.850 31.823 0.392 0.000 0.999 183 V HN 0.441 nan 8.190 nan 0.000 0.472 184 I N 3.380 124.052 120.570 0.172 0.000 2.163 184 I HA -0.028 4.142 4.170 0.000 0.000 0.240 184 I C 1.131 177.327 176.117 0.132 0.000 1.081 184 I CA 1.377 62.777 61.300 0.166 0.000 1.353 184 I CB -0.724 37.327 38.000 0.085 0.000 1.054 184 I HN 0.790 nan 8.210 nan 0.000 0.407 185 S N -0.080 115.671 115.700 0.085 0.000 2.579 185 S HA 0.626 5.096 4.470 0.000 0.000 0.272 185 S C -0.863 173.707 174.600 -0.049 0.000 1.141 185 S CA -0.751 57.453 58.200 0.008 0.000 0.843 185 S CB 3.247 66.436 63.200 -0.018 0.000 1.122 185 S HN 0.304 nan 8.310 nan 0.000 0.468 186 Q N 0.557 120.262 119.800 -0.157 0.000 2.315 186 Q HA 0.646 4.986 4.340 0.000 0.000 0.273 186 Q C -1.933 173.876 176.000 -0.320 0.000 1.053 186 Q CA -0.393 55.177 55.803 -0.388 0.000 0.817 186 Q CB 2.144 30.640 28.738 -0.404 0.000 1.326 186 Q HN 0.866 nan 8.270 nan 0.000 0.423 187 S N 4.439 119.915 115.700 -0.374 0.000 2.668 187 S HA 0.618 5.088 4.470 0.000 0.000 0.277 187 S C -2.778 171.656 174.600 -0.277 0.000 1.170 187 S CA -1.058 56.985 58.200 -0.262 0.000 0.994 187 S CB 1.526 64.619 63.200 -0.178 0.000 1.051 187 S HN 0.524 nan 8.310 nan 0.000 0.484 188 P HA 0.477 nan 4.420 nan 0.000 0.277 188 P C -1.408 175.714 177.300 -0.296 0.000 1.271 188 P CA -0.458 62.493 63.100 -0.247 0.000 0.795 188 P CB 0.581 32.148 31.700 -0.222 0.000 1.101 189 K N -2.678 117.566 120.400 -0.260 0.000 2.568 189 K HA 0.524 4.844 4.320 0.000 0.000 0.273 189 K C 0.031 176.475 176.600 -0.260 0.000 0.951 189 K CA -0.533 55.602 56.287 -0.254 0.000 0.854 189 K CB 0.721 33.111 32.500 -0.185 0.000 1.424 189 K HN 0.611 nan 8.250 nan 0.000 0.427 190 G N 1.020 109.640 108.800 -0.299 0.000 2.221 190 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 190 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 190 G C -0.528 174.156 174.900 -0.360 0.000 1.041 190 G CA 1.023 45.987 45.100 -0.227 0.000 0.807 190 G HN 0.667 nan 8.290 nan 0.000 0.502 191 K N -0.329 119.604 120.400 -0.779 0.000 2.572 191 K HA 0.470 4.790 4.320 0.000 0.000 0.263 191 K C 0.025 176.261 176.600 -0.606 0.000 0.932 191 K CA -0.094 55.897 56.287 -0.493 0.000 0.838 191 K CB 1.381 33.711 32.500 -0.283 0.000 1.366 191 K HN 0.465 nan 8.250 nan 0.000 0.425 192 S N 1.254 116.805 115.700 -0.247 0.000 2.545 192 S HA 0.613 5.083 4.470 0.000 0.000 0.275 192 S C 0.101 174.684 174.600 -0.029 0.000 1.299 192 S CA -0.577 57.586 58.200 -0.061 0.000 1.048 192 S CB 1.037 64.309 63.200 0.120 0.000 0.938 192 S HN 0.455 nan 8.310 nan 0.000 0.496 193 V N -1.302 118.631 119.914 0.032 0.000 3.181 193 V HA 0.572 4.692 4.120 0.000 0.000 0.308 193 V C -1.102 175.067 176.094 0.124 0.000 1.214 193 V CA -1.394 60.935 62.300 0.048 0.000 1.053 193 V CB 1.169 32.991 31.823 -0.002 0.000 1.069 193 V HN 0.738 nan 8.190 nan 0.000 0.441 194 D N 2.036 122.491 120.400 0.092 0.000 2.583 194 D HA 0.051 4.691 4.640 0.000 0.000 0.232 194 D C 0.407 176.772 176.300 0.109 0.000 1.128 194 D CA 0.859 54.903 54.000 0.074 0.000 0.859 194 D CB 0.445 41.277 40.800 0.054 0.000 1.169 194 D HN 0.912 nan 8.370 nan 0.000 0.481 195 E N 0.679 120.874 120.200 -0.009 0.000 2.708 195 E HA 0.026 4.376 4.350 0.000 0.000 0.260 195 E C 1.082 177.630 176.600 -0.086 0.000 0.937 195 E CA 0.768 57.083 56.400 -0.142 0.000 0.953 195 E CB 0.068 29.656 29.700 -0.186 0.000 0.915 195 E HN 0.673 nan 8.360 nan 0.000 0.487 196 G N 3.053 111.752 108.800 -0.168 0.000 2.176 196 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 196 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 196 G C 0.293 175.277 174.900 0.140 0.000 0.979 196 G CA 0.244 45.328 45.100 -0.028 0.000 0.641 196 G HN 0.596 nan 8.290 nan 0.000 0.530 197 S N 0.458 116.331 115.700 0.288 0.000 2.580 197 S HA 0.466 4.936 4.470 0.000 0.000 0.266 197 S C 0.752 175.502 174.600 0.249 0.000 1.354 197 S CA 0.700 59.047 58.200 0.246 0.000 1.008 197 S CB 0.821 64.154 63.200 0.222 0.000 0.898 197 S HN 0.449 nan 8.310 nan 0.000 0.555 198 T N 3.415 118.038 114.554 0.115 0.000 2.743 198 T HA 0.353 4.703 4.350 0.000 0.000 0.293 198 T C -0.092 174.611 174.700 0.005 0.000 0.945 198 T CA -0.424 61.727 62.100 0.085 0.000 1.030 198 T CB -0.012 68.890 68.868 0.056 0.000 0.912 198 T HN 0.256 nan 8.240 nan 0.000 0.483 199 I N 3.134 123.707 120.570 0.005 0.000 2.331 199 I HA 0.324 4.494 4.170 0.000 0.000 0.292 199 I C 0.521 176.612 176.117 -0.043 0.000 0.998 199 I CA -0.610 60.621 61.300 -0.115 0.000 1.267 199 I CB 0.907 38.813 38.000 -0.157 0.000 1.386 199 I HN 0.494 nan 8.210 nan 0.000 0.476 200 S N 6.487 122.073 115.700 -0.190 0.000 2.462 200 S HA 0.690 5.160 4.470 0.000 0.000 0.294 200 S C -0.633 173.798 174.600 -0.281 0.000 1.144 200 S CA -0.355 57.781 58.200 -0.107 0.000 1.088 200 S CB 0.910 64.062 63.200 -0.081 0.000 1.009 200 S HN 0.297 nan 8.310 nan 0.000 0.484 201 F N 1.346 121.283 119.950 -0.021 0.000 2.520 201 F HA 0.511 5.038 4.527 0.000 0.000 0.322 201 F C -0.230 175.482 175.800 -0.147 0.000 1.103 201 F CA -0.867 57.096 58.000 -0.062 0.000 0.926 201 F CB 1.629 40.588 39.000 -0.068 0.000 1.154 201 F HN 0.193 nan 8.300 nan 0.000 0.453 202 V N 4.458 124.407 119.914 0.058 0.000 2.370 202 V HA 0.554 4.674 4.120 0.000 0.000 0.283 202 V C -0.506 175.573 176.094 -0.025 0.000 1.023 202 V CA -0.714 61.575 62.300 -0.018 0.000 0.857 202 V CB 1.489 33.303 31.823 -0.014 0.000 0.985 202 V HN 0.508 nan 8.190 nan 0.000 0.443 203 V N 3.322 123.157 119.914 -0.132 0.000 2.628 203 V HA 0.469 4.589 4.120 0.000 0.000 0.306 203 V C 0.275 176.304 176.094 -0.109 0.000 1.045 203 V CA -0.546 61.653 62.300 -0.169 0.000 0.905 203 V CB 2.200 33.759 31.823 -0.440 0.000 0.997 203 V HN 0.833 nan 8.190 nan 0.000 0.436 204 S N 2.717 118.387 115.700 -0.050 0.000 2.499 204 S HA 0.277 4.747 4.470 0.000 0.000 0.275 204 S C 0.574 175.146 174.600 -0.046 0.000 1.257 204 S CA -0.558 57.625 58.200 -0.029 0.000 1.050 204 S CB 0.189 63.397 63.200 0.014 0.000 0.937 204 S HN 0.849 nan 8.310 nan 0.000 0.490 205 K N 3.734 124.091 120.400 -0.072 0.000 2.681 205 K HA 0.515 4.835 4.320 0.000 0.000 0.211 205 K C 0.881 177.512 176.600 0.052 0.000 1.075 205 K CA -0.297 55.954 56.287 -0.061 0.000 1.141 205 K CB -0.241 32.154 32.500 -0.175 0.000 0.896 205 K HN 0.805 nan 8.250 nan 0.000 0.470 206 G N 1.672 110.519 108.800 0.078 0.000 2.698 206 G HA2 -0.306 3.654 3.960 0.000 0.000 0.233 206 G HA3 -0.306 3.654 3.960 0.000 0.000 0.233 206 G C -1.214 173.814 174.900 0.214 0.000 1.352 206 G CA -0.500 44.671 45.100 0.118 0.000 0.879 206 G HN 0.341 nan 8.290 nan 0.000 0.567 207 K N 0.349 120.826 120.400 0.128 0.000 2.218 207 K HA 0.441 4.761 4.320 0.000 0.000 0.276 207 K C 1.237 177.790 176.600 -0.080 0.000 1.022 207 K CA -0.450 55.869 56.287 0.055 0.000 0.946 207 K CB 1.043 33.544 32.500 0.001 0.000 1.000 207 K HN 0.412 nan 8.250 nan 0.000 0.468 208 K N 1.133 121.306 120.400 -0.379 0.000 2.589 208 K HA -0.098 4.222 4.320 0.000 0.000 0.195 208 K C 0.471 176.809 176.600 -0.437 0.000 1.042 208 K CA 0.543 56.285 56.287 -0.909 0.000 0.940 208 K CB -0.140 31.916 32.500 -0.739 0.000 0.776 208 K HN 0.633 nan 8.250 nan 0.000 0.487 215 K N 0.688 121.246 120.400 0.264 0.000 2.354 215 K HA 1.023 5.343 4.320 0.000 0.000 0.238 215 K C -0.092 176.566 176.600 0.097 0.000 1.068 215 K CA -0.345 56.044 56.287 0.171 0.000 0.925 215 K CB 1.804 34.364 32.500 0.101 0.000 1.286 215 K HN 1.336 nan 8.250 nan 0.000 0.500 216 T N 1.665 116.247 114.554 0.047 0.000 3.109 216 T HA 0.539 4.889 4.350 0.000 0.000 0.311 216 T C -1.074 173.637 174.700 0.020 0.000 1.011 216 T CA -0.491 61.630 62.100 0.036 0.000 1.026 216 T CB 1.223 70.106 68.868 0.025 0.000 1.047 216 T HN 0.826 nan 8.240 nan 0.000 0.448 217 T N 0.473 115.045 114.554 0.030 0.000 2.876 217 T HA 0.633 4.983 4.350 0.000 0.000 0.289 217 T C -0.372 174.343 174.700 0.024 0.000 1.014 217 T CA -0.924 61.191 62.100 0.025 0.000 0.986 217 T CB 1.614 70.505 68.868 0.038 0.000 1.021 217 T HN 0.387 nan 8.240 nan 0.000 0.458 218 T N 3.222 117.782 114.554 0.011 0.000 2.753 218 T HA 0.343 4.693 4.350 0.000 0.000 0.297 218 T C -0.181 174.521 174.700 0.002 0.000 0.981 218 T CA -0.764 61.335 62.100 -0.002 0.000 0.956 218 T CB 0.684 69.543 68.868 -0.015 0.000 0.936 218 T HN 0.491 nan 8.240 nan 0.000 0.463 219 E N 2.072 122.273 120.200 0.002 0.000 2.249 219 E HA 0.381 4.731 4.350 0.000 0.000 0.280 219 E C -0.351 176.214 176.600 -0.059 0.000 1.016 219 E CA -0.301 56.107 56.400 0.014 0.000 0.830 219 E CB 1.572 31.335 29.700 0.104 0.000 1.081 219 E HN 0.403 nan 8.360 nan 0.000 0.395 220 S N 1.199 116.884 115.700 -0.025 0.000 2.475 220 S HA 0.439 4.909 4.470 0.000 0.000 0.298 220 S C -0.733 173.853 174.600 -0.023 0.000 1.119 220 S CA -0.647 57.528 58.200 -0.042 0.000 1.085 220 S CB 1.609 64.800 63.200 -0.016 0.000 1.028 220 S HN 0.309 nan 8.310 nan 0.000 0.489 221 V N 3.441 123.325 119.914 -0.049 0.000 2.638 221 V HA 0.413 4.533 4.120 0.000 0.000 0.306 221 V C -1.478 174.630 176.094 0.024 0.000 1.052 221 V CA -0.881 61.424 62.300 0.007 0.000 0.885 221 V CB 1.989 33.812 31.823 0.000 0.000 0.999 221 V HN 0.802 nan 8.190 nan 0.000 0.424 222 D N 5.177 125.604 120.400 0.045 0.000 2.336 222 D HA 0.293 4.933 4.640 0.000 0.000 0.249 222 D C -0.261 176.079 176.300 0.067 0.000 1.213 222 D CA 0.284 54.314 54.000 0.050 0.000 0.870 222 D CB 1.752 42.579 40.800 0.045 0.000 1.076 222 D HN 0.355 nan 8.370 nan 0.000 0.483 223 V N 6.058 126.020 119.914 0.081 0.000 2.364 223 V HA 0.251 4.371 4.120 0.000 0.000 0.272 223 V C -1.862 174.289 176.094 0.095 0.000 1.036 223 V CA -1.443 60.912 62.300 0.091 0.000 0.880 223 V CB 1.358 33.250 31.823 0.114 0.000 0.991 223 V HN 0.388 nan 8.190 nan 0.000 0.460 224 P HA 0.180 nan 4.420 nan 0.000 0.278 224 P C -1.274 176.096 177.300 0.117 0.000 1.238 224 P CA -0.412 62.743 63.100 0.092 0.000 0.794 224 P CB 0.849 32.583 31.700 0.056 0.000 0.955 225 Y N 2.080 122.393 120.300 0.022 0.000 2.313 225 Y HA 0.362 4.912 4.550 -0.000 0.000 0.332 225 Y C 0.740 176.647 175.900 0.011 0.000 1.071 225 Y CA 0.264 58.374 58.100 0.016 0.000 1.169 225 Y CB 0.979 39.450 38.460 0.019 0.000 1.192 225 Y HN 0.429 nan 8.280 nan 0.000 0.487 226 T N 1.668 115.831 114.554 -0.650 0.000 3.275 226 T HA 0.382 4.732 4.350 0.000 0.000 0.298 226 T C 0.613 174.942 174.700 -0.619 0.000 0.988 226 T CA -0.022 61.787 62.100 -0.486 0.000 0.936 226 T CB -0.435 68.305 68.868 -0.212 0.000 1.159 226 T HN 0.826 nan 8.240 nan 0.000 0.519 227 G N 1.171 109.237 108.800 -1.223 0.000 2.634 227 G HA2 0.534 4.494 3.960 0.000 0.000 0.255 227 G HA3 0.534 4.494 3.960 0.000 0.000 0.255 227 G C -0.575 174.177 174.900 -0.245 0.000 1.205 227 G CA -0.660 44.074 45.100 -0.610 0.000 0.884 227 G HN 0.428 nan 8.290 nan 0.000 0.549 228 K N -0.031 120.333 120.400 -0.060 0.000 2.295 228 K HA 0.326 4.646 4.320 0.000 0.000 0.239 228 K C 0.062 176.699 176.600 0.063 0.000 0.991 228 K CA -0.891 55.403 56.287 0.011 0.000 0.845 228 K CB 1.387 33.881 32.500 -0.010 0.000 1.197 228 K HN 0.562 nan 8.250 nan 0.000 0.441 229 N N 1.717 120.453 118.700 0.060 0.000 2.850 229 N HA -0.187 4.553 4.740 0.000 0.000 0.249 229 N C -1.131 174.422 175.510 0.071 0.000 1.060 229 N CA 1.115 54.198 53.050 0.054 0.000 0.825 229 N CB -0.979 37.531 38.487 0.039 0.000 1.132 229 N HN 0.872 nan 8.380 nan 0.000 0.564 230 D N -1.273 119.194 120.400 0.113 0.000 2.837 230 D HA -0.148 4.492 4.640 0.000 0.000 0.230 230 D C -0.177 176.183 176.300 0.099 0.000 1.152 230 D CA 1.267 55.330 54.000 0.105 0.000 0.736 230 D CB -0.473 40.353 40.800 0.043 0.000 1.084 230 D HN 0.384 nan 8.370 nan 0.000 0.429 231 K N 0.516 121.008 120.400 0.154 0.000 2.138 231 K HA 0.422 4.742 4.320 0.000 0.000 0.263 231 K C 0.771 177.498 176.600 0.213 0.000 0.965 231 K CA -0.486 55.876 56.287 0.125 0.000 0.868 231 K CB 1.462 34.013 32.500 0.084 0.000 1.083 231 K HN 0.162 nan 8.250 nan 0.000 0.443 232 S N 1.777 117.561 115.700 0.140 0.000 2.584 232 S HA 0.149 4.619 4.470 0.000 0.000 0.270 232 S C -0.045 174.659 174.600 0.173 0.000 1.346 232 S CA -0.438 57.863 58.200 0.169 0.000 1.018 232 S CB 0.690 63.937 63.200 0.078 0.000 0.899 232 S HN 0.441 nan 8.310 nan 0.000 0.542 233 Q N 0.372 120.286 119.800 0.190 0.000 2.345 233 Q HA 0.438 4.778 4.340 0.000 0.000 0.268 233 Q C -0.830 175.177 176.000 0.011 0.000 1.054 233 Q CA -0.775 55.073 55.803 0.075 0.000 0.835 233 Q CB 2.051 30.817 28.738 0.047 0.000 1.339 233 Q HN 0.661 nan 8.270 nan 0.000 0.447 234 K N 1.625 122.001 120.400 -0.040 0.000 2.227 234 K HA 0.403 4.723 4.320 0.000 0.000 0.280 234 K C -1.162 175.322 176.600 -0.194 0.000 1.041 234 K CA -0.354 55.868 56.287 -0.108 0.000 0.905 234 K CB 0.962 33.418 32.500 -0.072 0.000 1.068 234 K HN 0.359 nan 8.250 nan 0.000 0.470 235 V N 4.694 124.362 119.914 -0.410 0.000 2.435 235 V HA 0.353 4.473 4.120 0.000 0.000 0.290 235 V C -0.433 175.355 176.094 -0.510 0.000 1.030 235 V CA -0.699 61.280 62.300 -0.535 0.000 0.881 235 V CB 1.471 32.719 31.823 -0.958 0.000 0.983 235 V HN 0.722 nan 8.190 nan 0.000 0.445 236 K N 3.367 123.594 120.400 -0.288 0.000 2.463 236 K HA 0.674 4.994 4.320 0.000 0.000 0.255 236 K C -1.502 174.931 176.600 -0.278 0.000 0.942 236 K CA -0.631 55.469 56.287 -0.312 0.000 0.814 236 K CB 2.472 34.811 32.500 -0.268 0.000 1.122 236 K HN 0.455 nan 8.250 nan 0.000 0.425 237 V N 3.994 123.726 119.914 -0.303 0.000 2.370 237 V HA 0.364 4.484 4.120 0.000 0.000 0.283 237 V C -1.019 174.923 176.094 -0.254 0.000 1.023 237 V CA -0.831 61.399 62.300 -0.117 0.000 0.857 237 V CB 0.305 32.137 31.823 0.015 0.000 0.985 237 V HN 0.588 nan 8.190 nan 0.000 0.443 238 Y N 4.784 125.137 120.300 0.088 0.000 2.352 238 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 238 Y C -0.183 175.782 175.900 0.109 0.000 0.992 238 Y CA -0.789 57.358 58.100 0.078 0.000 1.100 238 Y CB 1.801 40.295 38.460 0.057 0.000 1.192 238 Y HN 0.446 nan 8.280 nan 0.000 0.458 239 I N 3.513 124.215 120.570 0.219 0.000 2.474 239 I HA 0.357 4.527 4.170 0.000 0.000 0.294 239 I C -0.820 175.382 176.117 0.141 0.000 1.005 239 I CA -0.898 60.510 61.300 0.179 0.000 1.113 239 I CB 1.746 39.827 38.000 0.134 0.000 1.289 239 I HN 0.437 nan 8.210 nan 0.000 0.436 240 K N 5.849 126.321 120.400 0.120 0.000 2.425 240 K HA 0.472 4.792 4.320 0.000 0.000 0.259 240 K C -1.258 175.389 176.600 0.079 0.000 0.978 240 K CA -0.693 55.644 56.287 0.083 0.000 0.883 240 K CB 1.306 33.841 32.500 0.060 0.000 1.110 240 K HN 0.660 nan 8.250 nan 0.000 0.436 241 D N 1.380 121.824 120.400 0.073 0.000 3.344 241 D HA 0.022 4.662 4.640 0.000 0.000 0.308 241 D C 0.897 177.234 176.300 0.062 0.000 1.356 241 D CA -0.592 53.451 54.000 0.072 0.000 0.998 241 D CB 0.064 40.915 40.800 0.085 0.000 1.370 241 D HN 0.195 nan 8.370 nan 0.000 0.610 242 K N 0.050 120.491 120.400 0.067 0.000 2.044 242 K HA -0.182 4.138 4.320 0.000 0.000 0.210 242 K C -0.016 176.624 176.600 0.068 0.000 1.049 242 K CA 1.889 58.215 56.287 0.064 0.000 0.927 242 K CB -0.550 31.995 32.500 0.075 0.000 0.713 242 K HN 0.393 nan 8.250 nan 0.000 0.443 243 D N 0.335 120.784 120.400 0.081 0.000 2.535 243 D HA 0.166 4.806 4.640 0.000 0.000 0.229 243 D C -0.634 175.698 176.300 0.053 0.000 1.238 243 D CA -0.136 53.914 54.000 0.082 0.000 0.824 243 D CB 0.225 41.126 40.800 0.167 0.000 1.045 243 D HN 0.166 nan 8.370 nan 0.000 0.500 244 N N 0.919 119.650 118.700 0.051 0.000 2.336 244 N HA 0.099 4.839 4.740 0.000 0.000 0.290 244 N C -0.780 174.760 175.510 0.050 0.000 1.058 244 N CA -0.215 52.867 53.050 0.052 0.000 0.865 244 N CB 1.964 40.491 38.487 0.067 0.000 1.581 244 N HN -0.229 nan 8.380 nan 0.000 0.480 245 D N 1.473 121.900 120.400 0.044 0.000 2.402 245 D HA 0.175 4.815 4.640 0.000 0.000 0.216 245 D C 0.923 177.254 176.300 0.052 0.000 1.128 245 D CA 0.046 54.068 54.000 0.036 0.000 0.833 245 D CB 0.350 41.160 40.800 0.018 0.000 0.971 245 D HN 0.892 nan 8.370 nan 0.000 0.503 246 G N 1.530 110.380 108.800 0.083 0.000 2.203 246 G HA2 -0.367 3.593 3.960 0.000 0.000 0.263 246 G HA3 -0.367 3.593 3.960 0.000 0.000 0.263 246 G C 1.223 176.198 174.900 0.124 0.000 1.012 246 G CA 0.867 46.040 45.100 0.121 0.000 0.749 246 G HN 0.347 nan 8.290 nan 0.000 0.512 247 S N -0.729 115.036 115.700 0.108 0.000 2.336 247 S HA 0.186 4.656 4.470 0.000 0.000 0.216 247 S C 1.474 176.164 174.600 0.150 0.000 1.032 247 S CA 1.633 59.886 58.200 0.087 0.000 0.973 247 S CB -0.111 63.122 63.200 0.056 0.000 0.888 247 S HN 1.434 nan 8.310 nan 0.000 0.455 248 T N 1.026 115.683 114.554 0.171 0.000 2.926 248 T HA 0.469 4.819 4.350 0.000 0.000 0.289 248 T C -0.799 173.998 174.700 0.161 0.000 1.054 248 T CA -1.116 61.104 62.100 0.199 0.000 1.015 248 T CB 1.363 70.288 68.868 0.095 0.000 1.167 248 T HN 0.290 nan 8.240 nan 0.000 0.526 249 E N 0.786 120.953 120.200 -0.054 0.000 2.384 249 E HA 0.129 4.479 4.350 0.000 0.000 0.266 249 E C 0.120 176.625 176.600 -0.159 0.000 1.012 249 E CA -0.468 55.688 56.400 -0.406 0.000 0.901 249 E CB 1.321 30.609 29.700 -0.688 0.000 0.967 249 E HN 0.719 nan 8.360 nan 0.000 0.435 250 K N 1.989 122.316 120.400 -0.122 0.000 2.418 250 K HA 0.115 4.435 4.320 0.000 0.000 0.195 250 K C 0.115 176.698 176.600 -0.028 0.000 1.035 250 K CA 0.798 57.063 56.287 -0.036 0.000 1.003 250 K CB 0.246 32.752 32.500 0.008 0.000 0.793 250 K HN 0.633 nan 8.250 nan 0.000 0.494 251 G N -1.235 107.530 108.800 -0.059 0.000 2.719 251 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 251 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 251 G C -1.579 173.332 174.900 0.019 0.000 1.411 251 G CA -0.569 44.566 45.100 0.057 0.000 0.991 251 G HN -0.051 nan 8.290 nan 0.000 0.509 252 S N 0.655 116.446 115.700 0.151 0.000 2.706 252 S HA 0.770 5.240 4.470 0.000 0.000 0.270 252 S C -1.227 173.488 174.600 0.192 0.000 1.163 252 S CA -0.775 57.441 58.200 0.028 0.000 1.042 252 S CB -0.071 63.117 63.200 -0.021 0.000 1.079 252 S HN 1.431 nan 8.310 nan 0.000 0.474 253 F N 0.719 120.649 119.950 -0.033 0.000 2.719 253 F HA 0.660 5.187 4.527 -0.000 0.000 0.309 253 F C -1.055 174.743 175.800 -0.003 0.000 1.138 253 F CA -1.092 56.897 58.000 -0.019 0.000 0.943 253 F CB 0.394 39.380 39.000 -0.023 0.000 1.304 253 F HN 0.214 nan 8.300 nan 0.000 0.445 254 D N 2.171 122.657 120.400 0.144 0.000 2.283 254 D HA 0.544 5.184 4.640 0.000 0.000 0.248 254 D C -0.492 175.903 176.300 0.158 0.000 1.072 254 D CA 0.117 54.162 54.000 0.075 0.000 0.929 254 D CB 1.988 42.828 40.800 0.066 0.000 1.182 254 D HN 0.364 nan 8.370 nan 0.000 0.433 255 I N 0.730 121.368 120.570 0.112 0.000 2.545 255 I HA 0.162 4.332 4.170 0.000 0.000 0.292 255 I C 1.003 177.164 176.117 0.072 0.000 1.040 255 I CA -0.507 60.877 61.300 0.139 0.000 1.068 255 I CB 1.807 39.910 38.000 0.172 0.000 1.251 255 I HN 0.436 nan 8.210 nan 0.000 0.424 256 T N -0.353 114.127 114.554 -0.124 0.000 3.058 256 T HA 0.319 4.669 4.350 0.000 0.000 0.278 256 T C 0.296 174.481 174.700 -0.859 0.000 0.974 256 T CA -0.004 61.784 62.100 -0.519 0.000 0.893 256 T CB 0.100 68.797 68.868 -0.284 0.000 1.138 256 T HN 0.612 nan 8.240 nan 0.000 0.529 257 S N 0.035 115.504 115.700 -0.385 0.000 2.643 257 S HA 0.520 4.990 4.470 0.000 0.000 0.270 257 S C -2.073 172.553 174.600 0.043 0.000 1.166 257 S CA -0.991 57.096 58.200 -0.188 0.000 0.815 257 S CB 0.900 64.018 63.200 -0.136 0.000 1.139 257 S HN 0.007 nan 8.310 nan 0.000 0.472 258 D N 2.009 122.460 120.400 0.084 0.000 2.487 258 D HA 0.221 4.861 4.640 0.000 0.000 0.243 258 D C -0.317 176.025 176.300 0.069 0.000 1.154 258 D CA 0.819 54.877 54.000 0.096 0.000 0.876 258 D CB 0.174 41.020 40.800 0.077 0.000 1.161 258 D HN 0.363 nan 8.370 nan 0.000 0.478 259 Q N 1.723 121.576 119.800 0.089 0.000 2.292 259 Q HA 0.271 4.611 4.340 0.000 0.000 0.270 259 Q C -0.396 175.642 176.000 0.064 0.000 1.024 259 Q CA -0.926 54.923 55.803 0.077 0.000 0.768 259 Q CB 2.742 31.556 28.738 0.127 0.000 1.250 259 Q HN 0.295 nan 8.270 nan 0.000 0.447 260 R N 2.220 122.736 120.500 0.027 0.000 2.389 260 R HA 0.390 4.730 4.340 0.000 0.000 0.295 260 R C -1.036 175.255 176.300 -0.014 0.000 1.075 260 R CA 0.211 56.316 56.100 0.009 0.000 1.005 260 R CB 0.186 30.484 30.300 -0.004 0.000 0.987 260 R HN 0.465 nan 8.270 nan 0.000 0.452 261 I N 3.354 123.915 120.570 -0.016 0.000 2.545 261 I HA 0.287 4.457 4.170 0.000 0.000 0.292 261 I C -1.055 175.011 176.117 -0.086 0.000 1.040 261 I CA -0.500 60.769 61.300 -0.052 0.000 1.068 261 I CB 2.252 40.276 38.000 0.040 0.000 1.251 261 I HN 0.680 nan 8.210 nan 0.000 0.424 262 D N 7.275 127.611 120.400 -0.107 0.000 2.192 262 D HA 0.512 5.152 4.640 0.000 0.000 0.246 262 D C -0.499 175.729 176.300 -0.120 0.000 1.042 262 D CA 0.007 53.944 54.000 -0.105 0.000 0.847 262 D CB 2.238 42.990 40.800 -0.081 0.000 1.186 262 D HN 0.228 nan 8.370 nan 0.000 0.461 263 I N 3.354 123.839 120.570 -0.141 0.000 2.464 263 I HA 0.168 4.338 4.170 0.000 0.000 0.277 263 I C -2.345 173.740 176.117 -0.053 0.000 1.040 263 I CA -1.983 59.237 61.300 -0.133 0.000 1.153 263 I CB 2.001 39.827 38.000 -0.290 0.000 1.274 263 I HN -0.066 nan 8.210 nan 0.000 0.469 264 P HA 0.212 nan 4.420 nan 0.000 0.271 264 P C -1.024 176.297 177.300 0.036 0.000 1.226 264 P CA 0.109 63.212 63.100 0.005 0.000 0.765 264 P CB 0.823 32.522 31.700 -0.001 0.000 0.835 265 L N 4.504 125.759 121.223 0.054 0.000 2.362 265 L HA 0.558 4.898 4.340 0.000 0.000 0.275 265 L C 0.711 177.626 176.870 0.075 0.000 0.998 265 L CA -0.707 54.181 54.840 0.079 0.000 0.820 265 L CB 2.432 44.557 42.059 0.110 0.000 1.270 265 L HN 0.190 nan 8.230 nan 0.000 0.415 266 R N 4.007 124.554 120.500 0.079 0.000 2.360 266 R HA 0.680 5.020 4.340 0.000 0.000 0.318 266 R C -1.235 175.126 176.300 0.101 0.000 0.950 266 R CA -0.658 55.493 56.100 0.086 0.000 0.837 266 R CB 2.069 32.411 30.300 0.070 0.000 1.165 266 R HN 0.508 nan 8.270 nan 0.000 0.458 267 I N 1.359 122.013 120.570 0.140 0.000 2.433 267 I HA 0.274 4.444 4.170 0.000 0.000 0.292 267 I C 0.631 176.830 176.117 0.135 0.000 1.001 267 I CA -0.741 60.651 61.300 0.154 0.000 1.119 267 I CB 1.949 40.075 38.000 0.211 0.000 1.289 267 I HN 0.357 nan 8.210 nan 0.000 0.438 268 E N 4.329 124.525 120.200 -0.007 0.000 2.421 268 E HA 0.221 4.571 4.350 0.000 0.000 0.253 268 E C -0.339 175.920 176.600 -0.569 0.000 1.277 268 E CA -0.696 55.593 56.400 -0.184 0.000 0.968 268 E CB 0.682 30.312 29.700 -0.116 0.000 1.040 268 E HN 0.418 nan 8.360 nan 0.000 0.512 269 K N -0.084 119.895 120.400 -0.702 0.000 2.355 269 K HA 0.095 4.415 4.320 0.000 0.000 0.270 269 K C 0.633 177.025 176.600 -0.347 0.000 1.003 269 K CA 0.626 56.422 56.287 -0.819 0.000 0.957 269 K CB 0.387 32.615 32.500 -0.453 0.000 0.939 269 K HN 0.822 nan 8.250 nan 0.000 0.482 270 G N 2.097 110.782 108.800 -0.191 0.000 2.258 270 G HA2 -0.321 3.639 3.960 0.000 0.000 0.274 270 G HA3 -0.321 3.639 3.960 0.000 0.000 0.274 270 G C -0.225 174.661 174.900 -0.023 0.000 1.021 270 G CA 0.747 45.819 45.100 -0.046 0.000 0.798 270 G HN 0.558 nan 8.290 nan 0.000 0.507 271 K N -0.751 119.643 120.400 -0.011 0.000 2.444 271 K HA 0.713 5.033 4.320 0.000 0.000 0.252 271 K C 0.030 176.668 176.600 0.063 0.000 0.993 271 K CA -0.282 56.015 56.287 0.016 0.000 0.847 271 K CB 1.667 34.163 32.500 -0.007 0.000 1.340 271 K HN 0.220 nan 8.250 nan 0.000 0.446 272 T N -1.327 113.256 114.554 0.048 0.000 2.888 272 T HA 0.787 5.137 4.350 0.000 0.000 0.284 272 T C -0.476 174.255 174.700 0.052 0.000 1.017 272 T CA -0.940 61.192 62.100 0.054 0.000 1.022 272 T CB 1.781 70.668 68.868 0.032 0.000 1.013 272 T HN 0.563 nan 8.240 nan 0.000 0.465 273 A N 1.818 124.675 122.820 0.063 0.000 2.322 273 A HA 0.960 5.280 4.320 0.000 0.000 0.327 273 A C 0.083 177.697 177.584 0.050 0.000 1.134 273 A CA -0.768 51.309 52.037 0.066 0.000 0.831 273 A CB 1.240 20.294 19.000 0.091 0.000 1.288 273 A HN 1.608 nan 8.150 nan 0.000 0.472 274 S N -0.803 114.930 115.700 0.057 0.000 2.579 274 S HA 0.760 5.230 4.470 0.000 0.000 0.272 274 S C -1.050 173.611 174.600 0.101 0.000 1.141 274 S CA -0.590 57.614 58.200 0.008 0.000 0.843 274 S CB 0.987 64.165 63.200 -0.038 0.000 1.122 274 S HN 1.612 nan 8.310 nan 0.000 0.468 275 Y N 0.220 120.557 120.300 0.061 0.000 2.499 275 Y HA 0.879 5.429 4.550 -0.000 0.000 0.347 275 Y C -1.158 174.794 175.900 0.087 0.000 0.987 275 Y CA -1.524 56.625 58.100 0.081 0.000 1.044 275 Y CB 1.150 39.656 38.460 0.076 0.000 1.245 275 Y HN 0.628 nan 8.280 nan 0.000 0.461 276 I N 4.243 125.016 120.570 0.338 0.000 2.474 276 I HA 0.449 4.619 4.170 0.000 0.000 0.294 276 I C -0.980 175.365 176.117 0.379 0.000 1.005 276 I CA -1.109 60.363 61.300 0.287 0.000 1.113 276 I CB 1.794 39.901 38.000 0.180 0.000 1.289 276 I HN 0.561 nan 8.210 nan 0.000 0.436 277 V N 6.316 126.416 119.914 0.310 0.000 2.378 277 V HA 0.381 4.501 4.120 0.000 0.000 0.288 277 V C 0.083 176.271 176.094 0.158 0.000 1.016 277 V CA -0.808 61.620 62.300 0.214 0.000 0.840 277 V CB 1.721 33.647 31.823 0.171 0.000 0.994 277 V HN 0.660 nan 8.190 nan 0.000 0.431 278 K N 3.363 123.856 120.400 0.156 0.000 2.156 278 K HA 0.828 5.148 4.320 0.000 0.000 0.254 278 K C -1.272 175.340 176.600 0.021 0.000 0.950 278 K CA -0.834 55.516 56.287 0.104 0.000 0.849 278 K CB 2.655 35.257 32.500 0.171 0.000 1.100 278 K HN 0.389 nan 8.250 nan 0.000 0.434 279 V N 2.674 122.589 119.914 0.001 0.000 2.482 279 V HA 0.067 4.187 4.120 0.000 0.000 0.295 279 V C -0.778 175.299 176.094 -0.029 0.000 1.026 279 V CA -0.726 61.552 62.300 -0.035 0.000 0.856 279 V CB 1.332 33.135 31.823 -0.033 0.000 1.001 279 V HN 0.844 nan 8.190 nan 0.000 0.424 280 D N 4.536 124.916 120.400 -0.034 0.000 2.686 280 D HA -0.199 4.442 4.640 0.000 0.000 0.235 280 D C 1.357 177.652 176.300 -0.008 0.000 1.160 280 D CA 1.961 55.948 54.000 -0.022 0.000 0.645 280 D CB -0.965 39.817 40.800 -0.030 0.000 1.039 280 D HN 1.400 nan 8.370 nan 0.000 0.423 281 G N -1.302 107.504 108.800 0.010 0.000 2.253 281 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 281 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 281 G C 0.328 175.235 174.900 0.011 0.000 0.998 281 G CA 0.492 45.603 45.100 0.019 0.000 0.621 281 G HN 0.369 nan 8.290 nan 0.000 0.524 282 K N 1.708 122.111 120.400 0.006 0.000 2.185 282 K HA 0.480 4.800 4.320 0.000 0.000 0.269 282 K C 0.104 176.712 176.600 0.014 0.000 0.987 282 K CA -0.305 55.983 56.287 0.001 0.000 0.865 282 K CB 1.294 33.789 32.500 -0.009 0.000 1.090 282 K HN 0.144 nan 8.250 nan 0.000 0.450 283 T N 1.991 116.553 114.554 0.013 0.000 2.867 283 T HA 0.042 4.392 4.350 0.000 0.000 0.297 283 T C 1.467 176.184 174.700 0.029 0.000 0.989 283 T CA -0.077 62.040 62.100 0.027 0.000 1.159 283 T CB 0.512 69.386 68.868 0.011 0.000 0.928 283 T HN 0.241 nan 8.240 nan 0.000 0.538 284 V N 1.914 121.857 119.914 0.049 0.000 3.013 284 V HA 0.484 4.604 4.120 0.000 0.000 0.238 284 V C 0.841 176.974 176.094 0.065 0.000 1.161 284 V CA 0.677 63.005 62.300 0.046 0.000 1.170 284 V CB 0.167 32.016 31.823 0.043 0.000 0.917 284 V HN 0.992 nan 8.190 nan 0.000 0.478 285 A N 0.623 123.504 122.820 0.102 0.000 2.515 285 A HA 0.827 5.147 4.320 0.000 0.000 0.298 285 A C -1.149 176.522 177.584 0.145 0.000 1.059 285 A CA -0.510 51.608 52.037 0.134 0.000 0.698 285 A CB 1.577 20.697 19.000 0.200 0.000 1.289 285 A HN 0.390 nan 8.150 nan 0.000 0.404 286 E N 0.633 120.854 120.200 0.035 0.000 2.412 286 E HA 0.741 5.091 4.350 0.000 0.000 0.279 286 E C -1.337 175.032 176.600 -0.385 0.000 0.984 286 E CA -1.083 55.218 56.400 -0.165 0.000 0.788 286 E CB 2.236 31.880 29.700 -0.094 0.000 1.277 286 E HN 0.522 nan 8.360 nan 0.000 0.455 287 K N 0.918 120.890 120.400 -0.714 0.000 2.569 287 K HA 0.217 4.537 4.320 0.000 0.000 0.259 287 K C -1.643 174.713 176.600 -0.406 0.000 0.932 287 K CA -0.438 55.517 56.287 -0.553 0.000 0.833 287 K CB 2.516 34.640 32.500 -0.626 0.000 1.340 287 K HN 0.596 nan 8.250 nan 0.000 0.429 288 E N 1.884 121.969 120.200 -0.192 0.000 2.216 288 E HA 0.347 4.697 4.350 0.000 0.000 0.279 288 E C -1.065 175.507 176.600 -0.046 0.000 0.997 288 E CA -0.841 55.502 56.400 -0.096 0.000 0.817 288 E CB 1.836 31.502 29.700 -0.056 0.000 1.096 288 E HN 0.365 nan 8.360 nan 0.000 0.393 289 V N 0.281 120.194 119.914 -0.001 0.000 2.577 289 V HA 0.541 4.661 4.120 0.000 0.000 0.303 289 V C -0.327 175.797 176.094 0.050 0.000 1.042 289 V CA -0.735 61.585 62.300 0.033 0.000 0.872 289 V CB 1.864 33.726 31.823 0.066 0.000 0.998 289 V HN 0.481 nan 8.190 nan 0.000 0.423 290 S N 2.838 118.567 115.700 0.049 0.000 2.610 290 S HA 0.343 4.813 4.470 0.000 0.000 0.273 290 S C 0.350 175.012 174.600 0.103 0.000 1.274 290 S CA -0.235 58.011 58.200 0.077 0.000 1.023 290 S CB 0.739 63.976 63.200 0.062 0.000 0.962 290 S HN 1.060 nan 8.310 nan 0.000 0.523 291 Y N 2.227 122.538 120.300 0.017 0.000 2.798 291 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 291 Y C 0.724 176.634 175.900 0.016 0.000 1.163 291 Y CA 0.840 58.950 58.100 0.018 0.000 1.522 291 Y CB -0.638 37.832 38.460 0.016 0.000 0.955 291 Y HN 0.777 nan 8.280 nan 0.000 0.600 292 D N 0.000 120.331 120.400 -0.115 0.000 6.856 292 D HA 0.000 4.640 4.640 0.000 0.000 0.175 292 D CA 0.000 53.900 54.000 -0.166 0.000 0.868 292 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683