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 2xzn_1_E DATA FIRST_RESID 24 DATA SEQUENCE KNDWQPQTKL GRLVKYGKIS SLDEIFKYSI PIKEPEIIDH FYPKNKDVQA DATA SEQUENCE EHKLMEEVLQ ITPVQKQTQA GQRTRFKGFV VVGDSNGHIG LGWKVAKEVQ DATA SEQUENCE GAIKGAITHA KLNMVPVRKG YWGNKIANAH TIPQKITGKS GSVRIRLVPA DATA SEQUENCE PRGTGIVAAP IPKKVLQFAG VQDIYTSSQG CTRTRGNFLK ATYYALANTY DATA SEQUENCE RYLTPDFWGK PEDNELPFET FSEFLHTKAQ 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.628 176.600 0.047 0.000 0.988 24 K CA 0.000 56.310 56.287 0.039 0.000 0.838 24 K CB 0.000 32.524 32.500 0.040 0.000 1.064 25 N N 2.409 121.131 118.700 0.037 0.000 2.906 25 N HA -0.036 4.704 4.740 0.000 0.000 0.282 25 N C -0.844 174.703 175.510 0.062 0.000 1.293 25 N CA 0.561 53.631 53.050 0.033 0.000 1.059 25 N CB 0.193 38.689 38.487 0.015 0.000 1.388 25 N HN 0.315 nan 8.380 nan 0.000 0.533 26 D N -0.041 120.418 120.400 0.099 0.000 2.344 26 D HA 0.037 4.677 4.640 0.000 0.000 0.239 26 D C -0.651 175.815 176.300 0.276 0.000 1.064 26 D CA -0.482 53.606 54.000 0.146 0.000 0.829 26 D CB 1.185 42.050 40.800 0.108 0.000 1.129 26 D HN 0.268 nan 8.370 nan 0.000 0.506 27 W N 5.163 126.481 121.300 0.029 0.000 2.546 27 W HA 0.094 4.754 4.660 0.000 0.000 0.323 27 W C -0.318 176.242 176.519 0.068 0.000 1.272 27 W CA -0.707 56.668 57.345 0.050 0.000 1.404 27 W CB 0.692 30.187 29.460 0.060 0.000 1.411 27 W HN 0.181 nan 8.180 nan 0.000 0.480 28 Q N 8.416 128.418 119.800 0.336 0.000 2.509 28 Q HA 0.203 4.543 4.340 0.000 0.000 0.230 28 Q C -1.931 173.737 176.000 -0.553 0.000 1.089 28 Q CA -1.917 53.834 55.803 -0.087 0.000 0.901 28 Q CB 0.737 29.511 28.738 0.059 0.000 1.208 28 Q HN 0.340 nan 8.270 nan 0.000 0.529 29 P HA -0.101 nan 4.420 nan 0.000 0.266 29 P C -0.162 176.892 177.300 -0.409 0.000 1.186 29 P CA 0.487 63.037 63.100 -0.918 0.000 0.767 29 P CB 0.930 32.292 31.700 -0.564 0.000 0.820 30 Q N -0.089 119.554 119.800 -0.260 0.000 2.140 30 Q HA 0.120 4.460 4.340 0.000 0.000 0.227 30 Q C 0.186 176.159 176.000 -0.045 0.000 0.798 30 Q CA 0.204 55.954 55.803 -0.088 0.000 0.987 30 Q CB 0.837 29.578 28.738 0.005 0.000 1.161 30 Q HN 0.584 nan 8.270 nan 0.000 0.480 31 T N -1.870 112.649 114.554 -0.058 0.000 2.807 31 T HA 0.374 4.724 4.350 0.000 0.000 0.277 31 T C 0.624 175.307 174.700 -0.029 0.000 1.006 31 T CA -0.826 61.272 62.100 -0.004 0.000 1.006 31 T CB 1.608 70.499 68.868 0.037 0.000 1.274 31 T HN -0.152 nan 8.240 nan 0.000 0.569 32 K N -0.556 119.868 120.400 0.040 0.000 2.314 32 K HA 0.156 4.476 4.320 0.000 0.000 0.198 32 K C 1.824 178.347 176.600 -0.128 0.000 1.045 32 K CA 0.193 56.478 56.287 -0.003 0.000 0.988 32 K CB -0.142 32.497 32.500 0.231 0.000 0.783 32 K HN 0.274 nan 8.250 nan 0.000 0.484 33 L N 0.712 121.911 121.223 -0.040 0.000 2.049 33 L HA 0.082 4.422 4.340 0.000 0.000 0.203 33 L C 2.076 178.903 176.870 -0.073 0.000 1.074 33 L CA 1.842 56.624 54.840 -0.096 0.000 0.749 33 L CB -1.036 41.029 42.059 0.010 0.000 0.907 33 L HN 0.117 nan 8.230 nan 0.000 0.439 34 G N -0.730 108.059 108.800 -0.019 0.000 2.485 34 G HA2 -0.355 3.605 3.960 0.000 0.000 0.221 34 G HA3 -0.355 3.605 3.960 0.000 0.000 0.221 34 G C 1.704 176.516 174.900 -0.146 0.000 1.115 34 G CA 1.028 46.124 45.100 -0.007 0.000 0.751 34 G HN 0.389 nan 8.290 nan 0.000 0.567 35 R N -0.188 120.221 120.500 -0.152 0.000 2.065 35 R HA 0.104 4.444 4.340 0.000 0.000 0.224 35 R C 2.434 178.702 176.300 -0.054 0.000 1.161 35 R CA 0.885 56.905 56.100 -0.133 0.000 0.923 35 R CB -1.126 29.075 30.300 -0.166 0.000 0.822 35 R HN 0.180 nan 8.270 nan 0.000 0.437 36 L N 0.390 121.519 121.223 -0.156 0.000 2.103 36 L HA -0.214 4.126 4.340 0.000 0.000 0.215 36 L C 2.307 179.052 176.870 -0.209 0.000 1.080 36 L CA 1.546 56.224 54.840 -0.269 0.000 0.764 36 L CB -0.703 41.046 42.059 -0.516 0.000 0.890 36 L HN 0.174 nan 8.230 nan 0.000 0.435 37 V N -1.078 118.744 119.914 -0.154 0.000 2.283 37 V HA -0.230 3.890 4.120 0.000 0.000 0.243 37 V C 2.463 178.438 176.094 -0.199 0.000 1.039 37 V CA 1.621 63.788 62.300 -0.221 0.000 1.016 37 V CB -0.648 31.110 31.823 -0.108 0.000 0.650 37 V HN 0.349 nan 8.190 nan 0.000 0.449 38 K N 0.356 120.805 120.400 0.082 0.000 2.218 38 K HA -0.198 4.122 4.320 0.000 0.000 0.205 38 K C 1.143 177.820 176.600 0.128 0.000 1.046 38 K CA 1.690 58.117 56.287 0.233 0.000 0.933 38 K CB -0.509 32.069 32.500 0.130 0.000 0.728 38 K HN 0.555 nan 8.250 nan 0.000 0.454 39 Y N 0.492 120.759 120.300 -0.055 0.000 2.882 39 Y HA 0.331 4.881 4.550 0.000 0.000 0.361 39 Y C 0.795 176.610 175.900 -0.142 0.000 1.058 39 Y CA -0.691 57.353 58.100 -0.093 0.000 1.575 39 Y CB -0.055 38.294 38.460 -0.184 0.000 1.383 39 Y HN 0.188 nan 8.280 nan 0.000 0.515 40 G N 1.803 110.622 108.800 0.031 0.000 2.396 40 G HA2 -0.319 3.642 3.960 0.000 0.000 0.288 40 G HA3 -0.319 3.642 3.960 0.000 0.000 0.288 40 G C -0.091 174.771 174.900 -0.063 0.000 0.926 40 G CA 0.288 45.382 45.100 -0.010 0.000 1.211 40 G HN 0.423 nan 8.290 nan 0.000 0.496 41 K N 0.012 120.338 120.400 -0.123 0.000 2.482 41 K HA 0.588 4.908 4.320 0.000 0.000 0.251 41 K C 1.163 177.637 176.600 -0.210 0.000 0.936 41 K CA -0.602 55.635 56.287 -0.084 0.000 0.791 41 K CB 2.026 34.494 32.500 -0.052 0.000 1.213 41 K HN 1.006 nan 8.250 nan 0.000 0.428 42 I N -2.101 118.398 120.570 -0.120 0.000 5.489 42 I HA -0.299 3.871 4.170 0.000 0.000 0.165 42 I C -0.388 175.723 176.117 -0.009 0.000 1.813 42 I CA 0.373 61.597 61.300 -0.126 0.000 2.013 42 I CB -1.773 36.051 38.000 -0.294 0.000 3.348 42 I HN 0.468 nan 8.210 nan 0.000 0.172 43 S N 2.439 118.104 115.700 -0.059 0.000 3.052 43 S HA 0.204 4.674 4.470 0.000 0.000 0.346 43 S C 0.213 174.859 174.600 0.077 0.000 0.885 43 S CA 1.245 59.370 58.200 -0.126 0.000 2.087 43 S CB -0.644 62.447 63.200 -0.181 0.000 1.245 43 S HN 0.617 nan 8.310 nan 0.000 0.677 44 S N 2.276 118.231 115.700 0.425 0.000 2.288 44 S HA 0.077 4.547 4.470 0.000 0.000 0.258 44 S C 0.252 175.086 174.600 0.391 0.000 0.919 44 S CA -0.748 57.686 58.200 0.390 0.000 1.010 44 S CB 0.717 64.028 63.200 0.184 0.000 1.231 44 S HN 0.392 nan 8.310 nan 0.000 0.403 45 L N 2.796 124.161 121.223 0.236 0.000 2.013 45 L HA -0.114 4.226 4.340 0.000 0.000 0.212 45 L C 1.502 178.371 176.870 -0.001 0.000 1.073 45 L CA 2.315 56.889 54.840 -0.443 0.000 0.753 45 L CB -0.484 41.244 42.059 -0.552 0.000 0.890 45 L HN 0.654 nan 8.230 nan 0.000 0.432 46 D N -0.842 119.698 120.400 0.233 0.000 2.218 46 D HA -0.207 4.433 4.640 0.000 0.000 0.204 46 D C 2.065 178.527 176.300 0.270 0.000 0.976 46 D CA 1.164 55.391 54.000 0.378 0.000 0.853 46 D CB -0.097 40.856 40.800 0.255 0.000 0.939 46 D HN 0.547 nan 8.370 nan 0.000 0.481 47 E N 0.030 120.341 120.200 0.184 0.000 2.204 47 E HA -0.132 4.218 4.350 0.000 0.000 0.195 47 E C 1.810 178.512 176.600 0.170 0.000 0.990 47 E CA 0.565 57.077 56.400 0.186 0.000 0.821 47 E CB 0.026 29.786 29.700 0.099 0.000 0.750 47 E HN 0.327 nan 8.360 nan 0.000 0.477 48 I N -0.224 120.357 120.570 0.019 0.000 2.353 48 I HA -0.202 3.968 4.170 0.000 0.000 0.248 48 I C 1.643 177.701 176.117 -0.099 0.000 1.119 48 I CA 0.733 61.957 61.300 -0.125 0.000 1.417 48 I CB -0.223 37.544 38.000 -0.388 0.000 1.078 48 I HN 0.098 nan 8.210 nan 0.000 0.421 49 F N 1.238 121.189 119.950 0.002 0.000 2.163 49 F HA -0.126 4.401 4.527 0.000 0.000 0.297 49 F C 2.559 178.345 175.800 -0.023 0.000 1.094 49 F CA 1.255 59.236 58.000 -0.032 0.000 1.290 49 F CB -0.521 38.420 39.000 -0.099 0.000 1.017 49 F HN -0.111 nan 8.300 nan 0.000 0.483 50 K N -0.097 120.426 120.400 0.204 0.000 2.034 50 K HA -0.254 4.066 4.320 0.000 0.000 0.214 50 K C 1.755 178.269 176.600 -0.144 0.000 1.051 50 K CA 2.074 58.371 56.287 0.018 0.000 0.931 50 K CB -0.463 32.082 32.500 0.074 0.000 0.715 50 K HN 0.245 nan 8.250 nan 0.000 0.446 51 Y N 0.549 120.863 120.300 0.023 0.000 2.583 51 Y HA 0.125 4.675 4.550 0.000 0.000 0.293 51 Y C 0.644 176.550 175.900 0.010 0.000 1.157 51 Y CA 0.482 58.596 58.100 0.023 0.000 1.315 51 Y CB 0.188 38.675 38.460 0.046 0.000 1.021 51 Y HN -0.046 nan 8.280 nan 0.000 0.536 52 S N 0.530 116.291 115.700 0.101 0.000 3.697 52 S HA -0.180 4.290 4.470 0.000 0.000 0.388 52 S C -0.177 174.449 174.600 0.042 0.000 0.941 52 S CA 0.175 58.405 58.200 0.051 0.000 1.247 52 S CB -2.166 61.050 63.200 0.027 0.000 0.904 52 S HN 0.386 nan 8.310 nan 0.000 0.518 53 I N 2.598 123.187 120.570 0.032 0.000 2.281 53 I HA 0.212 4.382 4.170 0.000 0.000 0.293 53 I C -1.575 174.526 176.117 -0.027 0.000 1.085 53 I CA -2.091 59.234 61.300 0.041 0.000 1.257 53 I CB 0.288 38.330 38.000 0.070 0.000 1.430 53 I HN 0.053 nan 8.210 nan 0.000 0.489 54 P HA -0.057 nan 4.420 nan 0.000 0.253 54 P C -0.228 177.059 177.300 -0.021 0.000 1.159 54 P CA 0.137 63.229 63.100 -0.014 0.000 0.779 54 P CB 0.081 31.782 31.700 0.002 0.000 0.745 55 I N 3.503 124.039 120.570 -0.055 0.000 2.453 55 I HA 0.018 4.188 4.170 0.000 0.000 0.300 55 I C 1.724 177.839 176.117 -0.003 0.000 1.159 55 I CA 0.390 61.658 61.300 -0.054 0.000 1.379 55 I CB -0.252 37.690 38.000 -0.096 0.000 1.460 55 I HN 0.124 nan 8.210 nan 0.000 0.601 56 K N 3.359 123.777 120.400 0.030 0.000 2.211 56 K HA 0.126 4.446 4.320 0.000 0.000 0.201 56 K C 0.687 177.335 176.600 0.081 0.000 1.052 56 K CA 0.976 57.294 56.287 0.051 0.000 0.973 56 K CB 0.337 32.872 32.500 0.058 0.000 0.766 56 K HN 0.479 nan 8.250 nan 0.000 0.466 57 E N -0.142 120.135 120.200 0.128 0.000 2.250 57 E HA 0.139 4.489 4.350 0.000 0.000 0.265 57 E C -2.013 174.635 176.600 0.079 0.000 1.033 57 E CA -1.793 54.723 56.400 0.193 0.000 0.888 57 E CB 1.037 31.018 29.700 0.468 0.000 1.151 57 E HN -0.007 nan 8.360 nan 0.000 0.412 58 P HA 0.045 nan 4.420 nan 0.000 0.236 58 P C 0.564 177.776 177.300 -0.147 0.000 1.174 58 P CA 0.612 63.667 63.100 -0.075 0.000 0.840 58 P CB 0.614 32.258 31.700 -0.093 0.000 0.947 59 E N 0.686 120.675 120.200 -0.353 0.000 2.208 59 E HA -0.031 4.319 4.350 0.000 0.000 0.193 59 E C 2.232 178.767 176.600 -0.108 0.000 0.988 59 E CA 0.486 56.574 56.400 -0.519 0.000 0.828 59 E CB -0.923 27.798 29.700 -1.631 0.000 0.763 59 E HN 0.344 nan 8.360 nan 0.000 0.478 60 I N 1.205 121.841 120.570 0.110 0.000 2.290 60 I HA -0.306 3.864 4.170 0.000 0.000 0.253 60 I C 2.295 178.553 176.117 0.234 0.000 1.112 60 I CA 1.316 62.765 61.300 0.249 0.000 1.377 60 I CB -0.316 37.782 38.000 0.163 0.000 1.060 60 I HN 0.072 nan 8.210 nan 0.000 0.428 61 I N -0.338 120.310 120.570 0.131 0.000 2.494 61 I HA -0.177 3.993 4.170 0.000 0.000 0.250 61 I C 1.941 178.233 176.117 0.291 0.000 1.112 61 I CA 0.779 62.183 61.300 0.173 0.000 1.438 61 I CB -0.533 37.500 38.000 0.055 0.000 1.111 61 I HN 0.163 nan 8.210 nan 0.000 0.431 62 D N 0.504 120.991 120.400 0.145 0.000 2.190 62 D HA -0.253 4.387 4.640 0.000 0.000 0.200 62 D C 1.927 178.341 176.300 0.191 0.000 0.992 62 D CA 1.330 55.399 54.000 0.114 0.000 0.854 62 D CB -0.309 40.464 40.800 -0.045 0.000 0.936 62 D HN 0.452 nan 8.370 nan 0.000 0.462 63 H N 0.525 119.688 119.070 0.156 0.000 2.256 63 H HA -0.153 4.403 4.556 0.000 0.000 0.299 63 H C 2.095 177.470 175.328 0.079 0.000 1.071 63 H CA 1.341 57.459 56.048 0.116 0.000 1.280 63 H CB -0.518 29.340 29.762 0.161 0.000 1.370 63 H HN 0.063 nan 8.280 nan 0.000 0.490 64 F N 0.244 120.374 119.950 0.301 0.000 2.154 64 F HA -0.180 4.347 4.527 0.000 0.000 0.301 64 F C 0.772 176.479 175.800 -0.155 0.000 1.087 64 F CA 0.850 58.902 58.000 0.087 0.000 1.274 64 F CB -0.692 38.329 39.000 0.035 0.000 1.009 64 F HN 0.110 nan 8.300 nan 0.000 0.485 65 Y N 1.749 122.175 120.300 0.211 0.000 2.434 65 Y HA 0.302 4.852 4.550 0.000 0.000 0.341 65 Y C -1.991 173.936 175.900 0.046 0.000 0.965 65 Y CA -3.789 54.383 58.100 0.120 0.000 1.205 65 Y CB -0.207 38.324 38.460 0.119 0.000 1.121 65 Y HN -0.188 nan 8.280 nan 0.000 0.507 66 P HA 0.086 nan 4.420 nan 0.000 0.276 66 P C -0.614 176.716 177.300 0.049 0.000 1.235 66 P CA -0.442 62.666 63.100 0.014 0.000 0.772 66 P CB 1.139 32.821 31.700 -0.031 0.000 0.871 67 K N 3.255 123.671 120.400 0.027 0.000 3.165 67 K HA 0.149 4.469 4.320 0.000 0.000 0.259 67 K C 0.569 177.177 176.600 0.014 0.000 1.282 67 K CA -0.227 56.078 56.287 0.029 0.000 1.259 67 K CB -0.100 32.412 32.500 0.019 0.000 1.546 67 K HN 0.360 nan 8.250 nan 0.000 0.384 68 N N 1.373 120.081 118.700 0.014 0.000 2.392 68 N HA -0.025 4.715 4.740 0.000 0.000 0.177 68 N C -0.446 175.071 175.510 0.012 0.000 1.066 68 N CA 0.124 53.177 53.050 0.005 0.000 0.895 68 N CB 0.292 38.778 38.487 -0.002 0.000 0.988 68 N HN 0.203 nan 8.380 nan 0.000 0.457 69 K N 1.735 122.149 120.400 0.023 0.000 4.814 69 K HA -0.141 4.179 4.320 0.000 0.000 0.295 69 K C -0.921 175.688 176.600 0.015 0.000 0.828 69 K CA 0.372 56.672 56.287 0.022 0.000 0.895 69 K CB -0.682 31.828 32.500 0.018 0.000 1.810 69 K HN 0.283 nan 8.250 nan 0.000 0.418 70 D N 1.305 121.715 120.400 0.017 0.000 2.395 70 D HA 0.032 4.672 4.640 0.000 0.000 0.226 70 D C 0.389 176.692 176.300 0.006 0.000 1.146 70 D CA 0.088 54.095 54.000 0.011 0.000 0.830 70 D CB 0.265 41.074 40.800 0.016 0.000 0.958 70 D HN 0.217 nan 8.370 nan 0.000 0.501 71 V N 1.302 121.218 119.914 0.004 0.000 5.259 71 V HA -0.299 3.821 4.120 0.000 0.000 0.210 71 V C 1.094 177.179 176.094 -0.014 0.000 0.715 71 V CA 1.317 63.614 62.300 -0.004 0.000 0.615 71 V CB -1.818 30.003 31.823 -0.003 0.000 0.323 71 V HN 0.449 nan 8.190 nan 0.000 0.543 72 Q N -1.121 118.667 119.800 -0.021 0.000 1.985 72 Q HA 0.463 4.803 4.340 0.000 0.000 0.221 72 Q C 0.637 176.593 176.000 -0.073 0.000 0.728 72 Q CA 0.540 56.323 55.803 -0.034 0.000 0.882 72 Q CB 1.392 30.121 28.738 -0.016 0.000 1.203 72 Q HN 0.796 nan 8.270 nan 0.000 0.441 73 A N 0.828 123.585 122.820 -0.105 0.000 2.324 73 A HA 0.337 4.657 4.320 0.000 0.000 0.330 73 A C 0.390 177.760 177.584 -0.357 0.000 1.165 73 A CA -0.377 51.486 52.037 -0.291 0.000 0.813 73 A CB 0.941 19.791 19.000 -0.250 0.000 1.197 73 A HN 0.144 nan 8.150 nan 0.000 0.484 74 E N 0.642 120.545 120.200 -0.495 0.000 2.265 74 E HA -0.165 4.185 4.350 0.000 0.000 0.196 74 E C 0.517 177.041 176.600 -0.127 0.000 0.996 74 E CA 0.948 57.193 56.400 -0.258 0.000 0.832 74 E CB -0.166 29.435 29.700 -0.163 0.000 0.756 74 E HN 0.806 nan 8.360 nan 0.000 0.491 75 H N 0.695 119.833 119.070 0.113 0.000 2.566 75 H HA -0.040 4.516 4.556 0.000 0.000 0.285 75 H C 0.835 176.345 175.328 0.303 0.000 1.041 75 H CA 0.678 56.851 56.048 0.208 0.000 1.207 75 H CB -0.531 29.296 29.762 0.107 0.000 1.353 75 H HN -0.108 nan 8.280 nan 0.000 0.604 76 K N 2.172 122.677 120.400 0.175 0.000 2.315 76 K HA 0.015 4.335 4.320 0.000 0.000 0.281 76 K C -0.250 176.425 176.600 0.124 0.000 1.086 76 K CA -0.263 56.112 56.287 0.147 0.000 1.042 76 K CB -0.694 31.824 32.500 0.029 0.000 0.949 76 K HN 0.133 nan 8.250 nan 0.000 0.450 77 L N 4.791 126.116 121.223 0.169 0.000 2.601 77 L HA 0.085 4.425 4.340 0.000 0.000 0.277 77 L C -0.624 176.228 176.870 -0.029 0.000 1.219 77 L CA 1.054 55.839 54.840 -0.091 0.000 0.915 77 L CB 0.151 42.056 42.059 -0.258 0.000 1.160 77 L HN 0.606 nan 8.230 nan 0.000 0.494 78 M N 5.293 124.882 119.600 -0.018 0.000 2.134 78 M HA 0.370 4.850 4.480 0.000 0.000 0.310 78 M C -0.691 175.753 176.300 0.240 0.000 0.966 78 M CA -0.204 55.135 55.300 0.065 0.000 0.922 78 M CB 1.368 33.897 32.600 -0.119 0.000 1.537 78 M HN 0.627 nan 8.290 nan 0.000 0.424 79 E N 2.008 122.313 120.200 0.175 0.000 2.174 79 E HA 0.368 4.718 4.350 0.000 0.000 0.282 79 E C -0.717 175.996 176.600 0.188 0.000 0.992 79 E CA -0.307 56.187 56.400 0.156 0.000 0.803 79 E CB 1.472 31.219 29.700 0.078 0.000 1.090 79 E HN 0.369 nan 8.360 nan 0.000 0.396 80 E N 2.426 122.711 120.200 0.142 0.000 2.308 80 E HA 0.323 4.673 4.350 0.000 0.000 0.275 80 E C -1.723 174.880 176.600 0.004 0.000 0.890 80 E CA -0.731 55.710 56.400 0.068 0.000 0.754 80 E CB 1.619 31.307 29.700 -0.021 0.000 1.207 80 E HN 0.199 nan 8.360 nan 0.000 0.426 81 V N 5.597 125.527 119.914 0.027 0.000 2.716 81 V HA 0.402 4.522 4.120 0.000 0.000 0.304 81 V C 0.513 176.624 176.094 0.029 0.000 1.053 81 V CA -0.159 62.167 62.300 0.044 0.000 0.984 81 V CB 1.379 33.231 31.823 0.048 0.000 1.021 81 V HN 0.826 nan 8.190 nan 0.000 0.467 82 L N 1.789 123.050 121.223 0.063 0.000 2.678 82 L HA 0.391 4.731 4.340 0.000 0.000 0.187 82 L C 0.492 177.387 176.870 0.041 0.000 1.073 82 L CA 0.105 54.963 54.840 0.031 0.000 0.883 82 L CB 0.285 42.351 42.059 0.010 0.000 1.501 82 L HN 0.545 nan 8.230 nan 0.000 0.488 83 Q N 1.044 120.905 119.800 0.101 0.000 2.365 83 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 83 Q C -1.531 174.588 176.000 0.198 0.000 1.061 83 Q CA -0.453 55.409 55.803 0.098 0.000 0.816 83 Q CB 2.514 31.238 28.738 -0.022 0.000 1.325 83 Q HN 0.230 nan 8.270 nan 0.000 0.446 84 I N 2.711 123.368 120.570 0.144 0.000 2.531 84 I HA 0.311 4.481 4.170 0.000 0.000 0.283 84 I C -0.972 175.252 176.117 0.178 0.000 1.083 84 I CA -0.348 61.045 61.300 0.155 0.000 1.071 84 I CB 2.267 40.306 38.000 0.065 0.000 1.210 84 I HN 0.494 nan 8.210 nan 0.000 0.450 85 T N 5.969 120.668 114.554 0.243 0.000 2.887 85 T HA 0.516 4.866 4.350 0.000 0.000 0.288 85 T C -2.751 172.114 174.700 0.275 0.000 1.021 85 T CA -1.602 60.633 62.100 0.226 0.000 1.000 85 T CB 2.439 71.398 68.868 0.151 0.000 1.034 85 T HN 0.136 nan 8.240 nan 0.000 0.467 86 P HA 0.474 nan 4.420 nan 0.000 0.293 86 P C -1.237 176.024 177.300 -0.066 0.000 1.300 86 P CA -0.453 62.629 63.100 -0.031 0.000 0.792 86 P CB 0.809 32.516 31.700 0.011 0.000 0.925 87 V N 4.925 124.754 119.914 -0.142 0.000 2.495 87 V HA 0.355 4.475 4.120 0.000 0.000 0.298 87 V C -0.012 176.014 176.094 -0.114 0.000 1.031 87 V CA -0.431 61.820 62.300 -0.082 0.000 0.871 87 V CB 1.550 33.350 31.823 -0.038 0.000 0.988 87 V HN 0.473 nan 8.190 nan 0.000 0.432 88 Q N 3.541 123.296 119.800 -0.074 0.000 2.377 88 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 88 Q C -0.981 174.990 176.000 -0.047 0.000 1.077 88 Q CA -0.873 54.887 55.803 -0.071 0.000 0.820 88 Q CB 3.148 31.849 28.738 -0.062 0.000 1.347 88 Q HN 0.608 nan 8.270 nan 0.000 0.444 89 K N 1.858 122.230 120.400 -0.046 0.000 2.345 89 K HA 0.278 4.598 4.320 0.000 0.000 0.255 89 K C -1.212 175.370 176.600 -0.030 0.000 0.934 89 K CA -0.507 55.760 56.287 -0.032 0.000 0.801 89 K CB 1.911 34.392 32.500 -0.032 0.000 1.137 89 K HN 0.532 nan 8.250 nan 0.000 0.424 90 Q N 1.405 121.191 119.800 -0.023 0.000 2.230 90 Q HA 0.377 4.717 4.340 0.000 0.000 0.248 90 Q C -1.469 174.521 176.000 -0.017 0.000 0.915 90 Q CA 0.159 55.950 55.803 -0.020 0.000 0.900 90 Q CB 1.781 30.509 28.738 -0.016 0.000 1.229 90 Q HN 0.593 nan 8.270 nan 0.000 0.439 91 T N 3.575 118.119 114.554 -0.016 0.000 3.578 91 T HA 0.108 4.458 4.350 0.000 0.000 0.343 91 T C -1.639 173.054 174.700 -0.011 0.000 1.126 91 T CA -0.680 61.412 62.100 -0.013 0.000 1.092 91 T CB 1.207 70.067 68.868 -0.015 0.000 1.160 91 T HN 0.752 nan 8.240 nan 0.000 0.469 92 Q N 2.413 122.208 119.800 -0.009 0.000 2.500 92 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 92 Q C 0.903 176.899 176.000 -0.008 0.000 1.300 92 Q CA 1.133 56.931 55.803 -0.007 0.000 0.759 92 Q CB -0.990 27.744 28.738 -0.007 0.000 0.868 92 Q HN 1.378 nan 8.270 nan 0.000 0.309 93 A N 1.544 124.360 122.820 -0.007 0.000 2.771 93 A HA -0.155 4.165 4.320 0.000 0.000 0.294 93 A C 0.556 178.135 177.584 -0.008 0.000 1.500 93 A CA 1.251 53.284 52.037 -0.007 0.000 0.829 93 A CB -1.740 17.257 19.000 -0.005 0.000 0.998 93 A HN 1.286 nan 8.150 nan 0.000 0.526 94 G N -0.929 107.864 108.800 -0.011 0.000 2.733 94 G HA2 0.544 4.504 3.960 0.000 0.000 0.289 94 G HA3 0.544 4.504 3.960 0.000 0.000 0.289 94 G C -0.703 174.186 174.900 -0.018 0.000 1.473 94 G CA -0.421 44.671 45.100 -0.013 0.000 1.123 94 G HN 0.416 nan 8.290 nan 0.000 0.544 95 Q N 1.769 121.557 119.800 -0.021 0.000 2.406 95 Q HA 0.200 4.540 4.340 0.000 0.000 0.242 95 Q C 0.160 176.135 176.000 -0.041 0.000 1.036 95 Q CA -0.369 55.416 55.803 -0.030 0.000 0.904 95 Q CB 1.839 30.560 28.738 -0.028 0.000 1.244 95 Q HN 0.529 nan 8.270 nan 0.000 0.478 96 R N 2.565 123.038 120.500 -0.046 0.000 2.220 96 R HA 0.171 4.511 4.340 0.000 0.000 0.340 96 R C -0.881 175.362 176.300 -0.095 0.000 1.076 96 R CA 0.150 56.215 56.100 -0.059 0.000 0.920 96 R CB 0.472 30.743 30.300 -0.047 0.000 1.062 96 R HN 0.353 nan 8.270 nan 0.000 0.469 97 T N 5.448 119.924 114.554 -0.131 0.000 2.837 97 T HA 0.459 4.809 4.350 0.000 0.000 0.285 97 T C -0.348 174.142 174.700 -0.350 0.000 0.984 97 T CA -0.554 61.402 62.100 -0.240 0.000 1.049 97 T CB 1.050 69.765 68.868 -0.255 0.000 0.947 97 T HN 0.606 nan 8.240 nan 0.000 0.472 98 R N 1.367 121.589 120.500 -0.463 0.000 2.869 98 R HA 0.767 5.107 4.340 0.000 0.000 0.263 98 R C -1.488 174.405 176.300 -0.679 0.000 1.066 98 R CA -0.977 54.854 56.100 -0.448 0.000 0.960 98 R CB 1.335 31.532 30.300 -0.171 0.000 1.221 98 R HN 0.395 nan 8.270 nan 0.000 0.474 99 F N -0.033 119.926 119.950 0.016 0.000 2.546 99 F HA 0.555 5.082 4.527 0.000 0.000 0.320 99 F C 0.003 175.822 175.800 0.032 0.000 1.076 99 F CA -0.862 57.155 58.000 0.028 0.000 0.928 99 F CB 2.144 41.160 39.000 0.027 0.000 1.189 99 F HN 0.249 nan 8.300 nan 0.000 0.465 100 K N 0.917 121.472 120.400 0.258 0.000 2.371 100 K HA 0.832 5.152 4.320 0.000 0.000 0.251 100 K C -0.894 175.846 176.600 0.233 0.000 0.934 100 K CA -0.635 55.763 56.287 0.184 0.000 0.798 100 K CB 2.123 34.739 32.500 0.194 0.000 1.204 100 K HN 0.896 nan 8.250 nan 0.000 0.427 101 G N 2.337 111.227 108.800 0.150 0.000 2.659 101 G HA2 0.646 4.606 3.960 0.000 0.000 0.296 101 G HA3 0.646 4.606 3.960 0.000 0.000 0.296 101 G C -1.865 173.129 174.900 0.156 0.000 1.369 101 G CA -0.602 44.634 45.100 0.228 0.000 0.937 101 G HN 0.349 nan 8.290 nan 0.000 0.485 102 F N 0.668 120.699 119.950 0.135 0.000 2.477 102 F HA 0.580 5.107 4.527 0.000 0.000 0.335 102 F C 0.109 175.962 175.800 0.089 0.000 1.130 102 F CA -0.892 57.204 58.000 0.160 0.000 0.948 102 F CB 2.467 41.540 39.000 0.121 0.000 1.154 102 F HN 0.226 nan 8.300 nan 0.000 0.439 103 V N 4.184 124.229 119.914 0.217 0.000 2.628 103 V HA 0.611 4.731 4.120 0.000 0.000 0.306 103 V C -0.581 175.573 176.094 0.100 0.000 1.045 103 V CA -0.894 61.477 62.300 0.118 0.000 0.905 103 V CB 2.221 34.089 31.823 0.075 0.000 0.997 103 V HN 0.460 nan 8.190 nan 0.000 0.436 104 V N 4.933 124.856 119.914 0.015 0.000 2.448 104 V HA 0.520 4.640 4.120 0.000 0.000 0.295 104 V C -0.290 175.828 176.094 0.041 0.000 1.025 104 V CA -0.504 61.788 62.300 -0.013 0.000 0.859 104 V CB 2.016 33.721 31.823 -0.196 0.000 0.988 104 V HN 0.626 nan 8.190 nan 0.000 0.431 105 V N 3.444 123.434 119.914 0.127 0.000 2.547 105 V HA 1.017 5.137 4.120 0.000 0.000 0.299 105 V C 0.489 176.725 176.094 0.236 0.000 1.040 105 V CA -0.047 62.352 62.300 0.165 0.000 0.913 105 V CB 1.538 33.407 31.823 0.076 0.000 0.992 105 V HN 1.111 nan 8.190 nan 0.000 0.449 106 G N 2.515 111.460 108.800 0.242 0.000 2.442 106 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 106 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 106 G C -2.034 172.898 174.900 0.054 0.000 1.564 106 G CA -0.696 44.520 45.100 0.193 0.000 0.828 106 G HN 0.722 nan 8.290 nan 0.000 0.571 107 D N 0.336 120.788 120.400 0.085 0.000 2.303 107 D HA 0.317 4.957 4.640 0.000 0.000 0.236 107 D C 0.619 176.971 176.300 0.087 0.000 1.068 107 D CA -0.661 53.415 54.000 0.126 0.000 0.830 107 D CB 1.799 42.828 40.800 0.381 0.000 1.109 107 D HN 0.122 nan 8.370 nan 0.000 0.496 108 S N 2.418 118.111 115.700 -0.012 0.000 2.988 108 S HA -0.089 4.381 4.470 0.000 0.000 0.237 108 S C 0.816 175.433 174.600 0.029 0.000 0.989 108 S CA 0.072 58.255 58.200 -0.029 0.000 1.054 108 S CB -0.659 62.484 63.200 -0.095 0.000 0.818 108 S HN 0.503 nan 8.310 nan 0.000 0.526 109 N N 0.494 119.251 118.700 0.094 0.000 2.197 109 N HA 0.274 5.014 4.740 0.000 0.000 0.201 109 N C 0.873 176.396 175.510 0.022 0.000 1.148 109 N CA 0.530 53.648 53.050 0.114 0.000 0.883 109 N CB 0.938 39.582 38.487 0.262 0.000 1.012 109 N HN 0.408 nan 8.380 nan 0.000 0.507 110 G N -0.246 108.526 108.800 -0.047 0.000 2.215 110 G HA2 -0.096 3.864 3.960 0.000 0.000 0.187 110 G HA3 -0.096 3.864 3.960 0.000 0.000 0.187 110 G C -1.023 173.548 174.900 -0.548 0.000 1.039 110 G CA -0.651 44.297 45.100 -0.253 0.000 0.771 110 G HN 0.307 nan 8.290 nan 0.000 0.507 111 H N -0.806 118.304 119.070 0.065 0.000 2.865 111 H HA 0.687 5.243 4.556 0.000 0.000 0.362 111 H C -0.938 174.426 175.328 0.061 0.000 1.114 111 H CA -0.466 55.604 56.048 0.036 0.000 1.208 111 H CB 2.642 32.465 29.762 0.102 0.000 1.727 111 H HN 0.263 nan 8.280 nan 0.000 0.534 112 I N 0.801 121.465 120.570 0.158 0.000 2.802 112 I HA 0.579 4.749 4.170 0.000 0.000 0.298 112 I C -0.847 175.408 176.117 0.230 0.000 1.176 112 I CA -0.511 60.894 61.300 0.175 0.000 1.025 112 I CB 2.514 40.592 38.000 0.130 0.000 1.243 112 I HN 0.740 nan 8.210 nan 0.000 0.424 113 G N 6.294 115.271 108.800 0.295 0.000 2.741 113 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 113 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 113 G C -2.260 172.803 174.900 0.271 0.000 1.457 113 G CA -0.390 44.926 45.100 0.361 0.000 1.098 113 G HN 0.395 nan 8.290 nan 0.000 0.536 114 L N 2.140 123.461 121.223 0.163 0.000 2.309 114 L HA 0.932 5.272 4.340 0.000 0.000 0.282 114 L C 0.331 177.244 176.870 0.072 0.000 1.036 114 L CA -0.421 54.440 54.840 0.034 0.000 0.806 114 L CB 1.841 43.776 42.059 -0.207 0.000 1.220 114 L HN 0.731 nan 8.230 nan 0.000 0.429 115 G N 3.628 112.558 108.800 0.216 0.000 2.740 115 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 115 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 115 G C -2.270 172.806 174.900 0.294 0.000 1.439 115 G CA -0.551 44.658 45.100 0.183 0.000 1.066 115 G HN 0.773 nan 8.290 nan 0.000 0.527 116 W N 1.763 123.056 121.300 -0.013 0.000 2.915 116 W HA 0.882 5.542 4.660 0.000 0.000 0.337 116 W C -0.817 175.451 176.519 -0.418 0.000 1.102 116 W CA -1.543 55.449 57.345 -0.588 0.000 1.224 116 W CB 2.206 30.740 29.460 -1.543 0.000 1.416 116 W HN 0.610 nan 8.180 nan 0.000 0.503 117 K N 2.019 122.223 120.400 -0.327 0.000 2.527 117 K HA 0.693 5.013 4.320 0.000 0.000 0.260 117 K C -2.096 174.426 176.600 -0.130 0.000 0.937 117 K CA -0.785 55.310 56.287 -0.321 0.000 0.826 117 K CB 2.348 34.703 32.500 -0.241 0.000 1.359 117 K HN 0.539 nan 8.250 nan 0.000 0.434 118 V N 1.963 121.814 119.914 -0.105 0.000 2.667 118 V HA 0.990 5.110 4.120 0.000 0.000 0.308 118 V C -0.510 175.582 176.094 -0.003 0.000 1.048 118 V CA -0.255 62.039 62.300 -0.011 0.000 0.928 118 V CB 1.248 33.066 31.823 -0.007 0.000 1.004 118 V HN 0.970 nan 8.190 nan 0.000 0.444 119 A N 3.321 126.176 122.820 0.058 0.000 2.586 119 A HA 0.613 4.933 4.320 0.000 0.000 0.290 119 A C 0.176 177.833 177.584 0.122 0.000 1.086 119 A CA -0.640 51.435 52.037 0.062 0.000 0.665 119 A CB 1.290 20.320 19.000 0.051 0.000 1.279 119 A HN 0.654 nan 8.150 nan 0.000 0.423 120 K N 0.296 120.752 120.400 0.094 0.000 1.968 120 K HA 0.024 4.344 4.320 0.000 0.000 0.215 120 K C -0.036 176.715 176.600 0.251 0.000 1.040 120 K CA 0.866 57.223 56.287 0.116 0.000 0.959 120 K CB -0.201 32.336 32.500 0.063 0.000 0.740 120 K HN 0.656 nan 8.250 nan 0.000 0.443 121 E N 1.659 121.956 120.200 0.162 0.000 2.338 121 E HA -0.004 4.346 4.350 0.000 0.000 0.272 121 E C 1.395 178.044 176.600 0.083 0.000 1.029 121 E CA 0.014 56.494 56.400 0.133 0.000 0.872 121 E CB 1.495 31.229 29.700 0.057 0.000 1.015 121 E HN -0.046 nan 8.360 nan 0.000 0.417 122 V N 3.856 123.722 119.914 -0.079 0.000 2.231 122 V HA -0.363 3.757 4.120 0.000 0.000 0.248 122 V C 2.253 178.292 176.094 -0.091 0.000 1.054 122 V CA 2.098 64.271 62.300 -0.212 0.000 1.015 122 V CB -0.572 30.970 31.823 -0.468 0.000 0.638 122 V HN 0.681 nan 8.190 nan 0.000 0.444 123 Q N 0.136 119.890 119.800 -0.077 0.000 2.173 123 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 123 Q C 2.319 178.306 176.000 -0.021 0.000 0.989 123 Q CA 1.922 57.699 55.803 -0.044 0.000 0.872 123 Q CB -0.652 28.066 28.738 -0.033 0.000 0.909 123 Q HN 0.755 nan 8.270 nan 0.000 0.420 124 G N 0.144 108.940 108.800 -0.008 0.000 2.422 124 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 124 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 124 G C 1.423 176.322 174.900 -0.001 0.000 1.140 124 G CA 0.691 45.791 45.100 -0.000 0.000 0.775 124 G HN 0.426 nan 8.290 nan 0.000 0.545 125 A N 0.988 123.815 122.820 0.012 0.000 1.873 125 A HA 0.082 4.402 4.320 0.000 0.000 0.215 125 A C 2.370 179.951 177.584 -0.005 0.000 1.186 125 A CA 1.141 53.186 52.037 0.013 0.000 0.616 125 A CB -0.320 18.716 19.000 0.061 0.000 0.823 125 A HN 0.350 nan 8.150 nan 0.000 0.442 126 I N -0.380 120.188 120.570 -0.002 0.000 2.127 126 I HA -0.292 3.878 4.170 0.000 0.000 0.241 126 I C 2.353 178.467 176.117 -0.005 0.000 1.075 126 I CA 1.740 63.040 61.300 0.001 0.000 1.334 126 I CB -0.474 37.524 38.000 -0.004 0.000 1.040 126 I HN 0.289 nan 8.210 nan 0.000 0.405 127 K N 0.822 121.215 120.400 -0.011 0.000 2.283 127 K HA -0.083 4.237 4.320 0.000 0.000 0.202 127 K C 2.089 178.676 176.600 -0.023 0.000 1.048 127 K CA 1.178 57.456 56.287 -0.014 0.000 0.948 127 K CB -0.264 32.227 32.500 -0.015 0.000 0.742 127 K HN 0.478 nan 8.250 nan 0.000 0.458 128 G N 1.068 109.850 108.800 -0.030 0.000 2.395 128 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 128 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 128 G C 1.585 176.451 174.900 -0.057 0.000 1.177 128 G CA 0.689 45.758 45.100 -0.051 0.000 0.794 128 G HN 0.311 nan 8.290 nan 0.000 0.532 129 A N 0.429 123.217 122.820 -0.053 0.000 2.015 129 A HA 0.167 4.487 4.320 0.000 0.000 0.219 129 A C 2.311 179.896 177.584 0.001 0.000 1.163 129 A CA 0.750 52.763 52.037 -0.039 0.000 0.646 129 A CB -0.306 18.677 19.000 -0.027 0.000 0.806 129 A HN 0.368 nan 8.150 nan 0.000 0.448 130 I N -0.453 120.117 120.570 -0.001 0.000 2.208 130 I HA -0.236 3.934 4.170 0.000 0.000 0.245 130 I C 2.413 178.524 176.117 -0.010 0.000 1.097 130 I CA 1.852 63.154 61.300 0.003 0.000 1.363 130 I CB -0.109 37.891 38.000 -0.000 0.000 1.051 130 I HN 0.294 nan 8.210 nan 0.000 0.413 131 T N -1.783 112.759 114.554 -0.019 0.000 2.937 131 T HA -0.176 4.174 4.350 0.000 0.000 0.260 131 T C 1.774 176.456 174.700 -0.031 0.000 1.051 131 T CA 1.032 63.115 62.100 -0.029 0.000 1.141 131 T CB -0.311 68.538 68.868 -0.033 0.000 0.879 131 T HN 0.389 nan 8.240 nan 0.000 0.459 132 H N 1.841 120.817 119.070 -0.156 0.000 2.422 132 H HA 0.099 4.655 4.556 0.000 0.000 0.298 132 H C 2.115 177.334 175.328 -0.182 0.000 1.098 132 H CA 1.436 57.337 56.048 -0.244 0.000 1.315 132 H CB -0.423 29.081 29.762 -0.430 0.000 1.382 132 H HN 0.304 nan 8.280 nan 0.000 0.523 133 A N 0.589 123.329 122.820 -0.134 0.000 1.930 133 A HA -0.115 4.205 4.320 0.000 0.000 0.217 133 A C 2.292 179.841 177.584 -0.058 0.000 1.175 133 A CA 1.467 53.444 52.037 -0.099 0.000 0.627 133 A CB -0.280 18.724 19.000 0.007 0.000 0.815 133 A HN 0.472 nan 8.150 nan 0.000 0.443 134 K N -0.121 120.250 120.400 -0.049 0.000 2.025 134 K HA 0.008 4.328 4.320 0.000 0.000 0.207 134 K C 1.748 178.332 176.600 -0.027 0.000 1.049 134 K CA 1.359 57.631 56.287 -0.025 0.000 0.933 134 K CB -0.399 32.083 32.500 -0.031 0.000 0.714 134 K HN 0.476 nan 8.250 nan 0.000 0.438 135 L N 1.103 122.289 121.223 -0.061 0.000 2.261 135 L HA -0.140 4.200 4.340 0.000 0.000 0.216 135 L C 0.844 177.694 176.870 -0.033 0.000 1.114 135 L CA 0.704 55.513 54.840 -0.051 0.000 0.777 135 L CB -0.532 41.491 42.059 -0.060 0.000 0.910 135 L HN 0.182 nan 8.230 nan 0.000 0.440 136 N N 0.937 119.601 118.700 -0.060 0.000 2.802 136 N HA 0.133 4.873 4.740 0.000 0.000 0.288 136 N C -0.215 175.424 175.510 0.216 0.000 1.268 136 N CA 0.020 53.096 53.050 0.043 0.000 1.035 136 N CB 0.397 38.828 38.487 -0.093 0.000 1.353 136 N HN 0.139 nan 8.380 nan 0.000 0.522 137 M N 0.887 120.606 119.600 0.199 0.000 2.188 137 M HA 0.287 4.767 4.480 0.000 0.000 0.357 137 M C -0.831 175.688 176.300 0.366 0.000 1.204 137 M CA -0.515 54.954 55.300 0.281 0.000 1.095 137 M CB 1.140 33.902 32.600 0.271 0.000 1.604 137 M HN -0.199 nan 8.290 nan 0.000 0.464 138 V N 6.845 126.856 119.914 0.163 0.000 2.735 138 V HA 0.611 4.731 4.120 0.000 0.000 0.310 138 V C -2.481 173.456 176.094 -0.262 0.000 1.061 138 V CA -1.628 60.620 62.300 -0.088 0.000 0.913 138 V CB 2.258 33.929 31.823 -0.254 0.000 1.005 138 V HN 0.731 nan 8.190 nan 0.000 0.428 139 P HA 0.283 nan 4.420 nan 0.000 0.287 139 P C -0.749 176.551 177.300 0.001 0.000 1.307 139 P CA -0.210 62.654 63.100 -0.394 0.000 0.777 139 P CB 0.755 31.980 31.700 -0.790 0.000 0.883 140 V N 4.996 124.890 119.914 -0.033 0.000 2.320 140 V HA 0.260 4.380 4.120 0.000 0.000 0.265 140 V C 0.957 177.031 176.094 -0.034 0.000 1.048 140 V CA -0.646 61.640 62.300 -0.024 0.000 0.865 140 V CB 0.004 31.783 31.823 -0.073 0.000 1.043 140 V HN 0.478 nan 8.190 nan 0.000 0.474 141 R N 4.819 125.219 120.500 -0.166 0.000 2.449 141 R HA 0.230 4.570 4.340 0.000 0.000 0.296 141 R C 0.106 176.249 176.300 -0.260 0.000 1.047 141 R CA 0.032 55.875 56.100 -0.427 0.000 1.018 141 R CB 0.514 30.123 30.300 -1.152 0.000 0.962 141 R HN 0.674 nan 8.270 nan 0.000 0.428 142 K N 1.888 122.181 120.400 -0.179 0.000 2.526 142 K HA 0.683 5.003 4.320 0.000 0.000 0.256 142 K C 0.026 176.532 176.600 -0.156 0.000 1.035 142 K CA -0.648 55.547 56.287 -0.154 0.000 1.011 142 K CB 1.445 33.870 32.500 -0.126 0.000 1.343 142 K HN 0.793 nan 8.250 nan 0.000 0.510 143 G N -0.699 108.007 108.800 -0.156 0.000 2.340 143 G HA2 0.330 4.290 3.960 0.000 0.000 0.299 143 G HA3 0.330 4.290 3.960 0.000 0.000 0.299 143 G C -2.163 172.689 174.900 -0.081 0.000 1.291 143 G CA -0.764 44.276 45.100 -0.100 0.000 0.841 143 G HN 0.350 nan 8.290 nan 0.000 0.500 144 Y N -1.138 119.256 120.300 0.157 0.000 2.509 144 Y HA 0.650 5.200 4.550 0.000 0.000 0.341 144 Y C -0.632 175.500 175.900 0.387 0.000 1.038 144 Y CA -0.744 57.542 58.100 0.310 0.000 1.089 144 Y CB 2.311 40.829 38.460 0.097 0.000 1.241 144 Y HN 0.640 nan 8.280 nan 0.000 0.468 145 W N 3.804 125.417 121.300 0.523 0.000 2.322 145 W HA 0.580 5.240 4.660 0.000 0.000 0.321 145 W C 0.165 176.798 176.519 0.191 0.000 0.991 145 W CA -0.489 57.012 57.345 0.259 0.000 1.448 145 W CB 0.304 29.900 29.460 0.228 0.000 1.239 145 W HN 0.876 nan 8.180 nan 0.000 0.399 146 G N 4.722 113.586 108.800 0.107 0.000 2.603 146 G HA2 -0.283 3.677 3.960 0.000 0.000 0.245 146 G HA3 -0.283 3.677 3.960 0.000 0.000 0.245 146 G C -0.202 174.621 174.900 -0.129 0.000 1.195 146 G CA -0.299 44.705 45.100 -0.160 0.000 0.953 146 G HN 0.648 nan 8.290 nan 0.000 0.566 147 N N 2.178 120.758 118.700 -0.200 0.000 2.418 147 N HA 0.258 4.998 4.740 0.000 0.000 0.277 147 N C -0.039 175.337 175.510 -0.224 0.000 1.317 147 N CA 0.170 53.110 53.050 -0.184 0.000 0.922 147 N CB 0.259 38.640 38.487 -0.176 0.000 1.194 147 N HN 0.404 nan 8.380 nan 0.000 0.485 148 K N 3.477 123.673 120.400 -0.341 0.000 2.199 148 K HA 0.084 4.404 4.320 0.000 0.000 0.226 148 K C 0.802 177.018 176.600 -0.641 0.000 1.237 148 K CA -0.004 55.800 56.287 -0.804 0.000 1.170 148 K CB 0.115 32.160 32.500 -0.758 0.000 1.418 148 K HN 0.534 nan 8.250 nan 0.000 0.255 149 I N 0.640 121.002 120.570 -0.347 0.000 2.104 149 I HA -0.317 3.853 4.170 0.000 0.000 0.218 149 I C 1.789 177.879 176.117 -0.046 0.000 1.048 149 I CA 1.859 63.080 61.300 -0.132 0.000 1.344 149 I CB -0.051 37.926 38.000 -0.040 0.000 1.116 149 I HN 0.543 nan 8.210 nan 0.000 0.392 150 A N -0.449 122.461 122.820 0.149 0.000 1.895 150 A HA 0.194 4.514 4.320 0.000 0.000 0.198 150 A C 0.080 177.822 177.584 0.264 0.000 1.709 150 A CA -0.002 52.133 52.037 0.163 0.000 1.194 150 A CB -0.010 19.033 19.000 0.073 0.000 1.260 150 A HN 0.623 nan 8.150 nan 0.000 0.441 151 N N -0.318 118.510 118.700 0.214 0.000 2.258 151 N HA 0.577 5.317 4.740 0.000 0.000 0.299 151 N C -0.563 174.741 175.510 -0.343 0.000 1.047 151 N CA 0.141 53.200 53.050 0.014 0.000 0.814 151 N CB 1.623 40.114 38.487 0.005 0.000 1.413 151 N HN 0.285 nan 8.380 nan 0.000 0.478 152 A N 1.519 124.077 122.820 -0.438 0.000 2.535 152 A HA 0.056 4.376 4.320 0.000 0.000 0.290 152 A C 0.853 178.333 177.584 -0.172 0.000 1.270 152 A CA -0.184 51.523 52.037 -0.549 0.000 0.937 152 A CB -0.754 18.060 19.000 -0.309 0.000 1.096 152 A HN 0.916 nan 8.150 nan 0.000 0.534 153 H N 1.762 120.641 119.070 -0.319 0.000 2.384 153 H HA 0.046 4.602 4.556 0.000 0.000 0.300 153 H C 0.786 176.057 175.328 -0.096 0.000 1.057 153 H CA 1.675 57.642 56.048 -0.135 0.000 1.370 153 H CB -0.744 28.986 29.762 -0.054 0.000 1.417 153 H HN 0.419 nan 8.280 nan 0.000 0.527 154 T N 1.031 115.369 114.554 -0.360 0.000 2.909 154 T HA 0.566 4.916 4.350 0.000 0.000 0.251 154 T C 0.465 175.052 174.700 -0.189 0.000 1.119 154 T CA -0.187 61.703 62.100 -0.350 0.000 1.009 154 T CB 0.481 69.056 68.868 -0.488 0.000 2.376 154 T HN 0.140 nan 8.240 nan 0.000 0.526 155 I N 1.736 122.204 120.570 -0.171 0.000 2.740 155 I HA 0.348 4.518 4.170 0.000 0.000 0.303 155 I C -1.740 174.294 176.117 -0.138 0.000 1.044 155 I CA -2.510 58.698 61.300 -0.152 0.000 1.064 155 I CB 2.444 40.361 38.000 -0.139 0.000 1.249 155 I HN 0.330 nan 8.210 nan 0.000 0.433 156 P HA -0.120 nan 4.420 nan 0.000 0.217 156 P C -0.218 176.966 177.300 -0.194 0.000 1.150 156 P CA 1.629 64.630 63.100 -0.164 0.000 0.832 156 P CB 0.206 31.752 31.700 -0.256 0.000 0.787 157 Q N -1.192 118.460 119.800 -0.247 0.000 2.991 157 Q HA 0.515 4.855 4.340 0.000 0.000 0.322 157 Q C -0.623 175.298 176.000 -0.133 0.000 0.978 157 Q CA -0.972 54.685 55.803 -0.242 0.000 0.787 157 Q CB 0.561 29.003 28.738 -0.493 0.000 1.492 157 Q HN -0.177 nan 8.270 nan 0.000 0.498 158 K N 0.278 120.640 120.400 -0.064 0.000 2.143 158 K HA 0.681 5.001 4.320 0.000 0.000 0.272 158 K C -0.492 176.137 176.600 0.049 0.000 1.001 158 K CA -0.197 56.076 56.287 -0.024 0.000 0.915 158 K CB 0.786 33.272 32.500 -0.023 0.000 1.047 158 K HN 0.413 nan 8.250 nan 0.000 0.458 159 I N 0.381 120.965 120.570 0.023 0.000 3.239 159 I HA 0.380 4.550 4.170 0.000 0.000 0.314 159 I C -0.513 175.611 176.117 0.012 0.000 1.126 159 I CA -1.021 60.307 61.300 0.046 0.000 0.973 159 I CB 2.619 40.641 38.000 0.036 0.000 1.252 159 I HN 0.640 nan 8.210 nan 0.000 0.463 160 T N -0.596 113.966 114.554 0.013 0.000 2.916 160 T HA 0.664 5.014 4.350 0.000 0.000 0.298 160 T C -0.471 174.238 174.700 0.015 0.000 1.031 160 T CA -0.800 61.300 62.100 0.000 0.000 0.993 160 T CB 1.753 70.618 68.868 -0.006 0.000 1.045 160 T HN 0.860 nan 8.240 nan 0.000 0.454 161 G N 2.031 110.829 108.800 -0.004 0.000 2.368 161 G HA2 0.627 4.587 3.960 0.000 0.000 0.320 161 G HA3 0.627 4.587 3.960 0.000 0.000 0.320 161 G C -0.962 173.922 174.900 -0.027 0.000 1.158 161 G CA -1.062 44.045 45.100 0.013 0.000 0.912 161 G HN 0.741 nan 8.290 nan 0.000 0.456 162 K N 0.337 120.721 120.400 -0.027 0.000 2.259 162 K HA 0.823 5.143 4.320 0.000 0.000 0.252 162 K C -0.665 175.832 176.600 -0.171 0.000 0.936 162 K CA -1.104 55.141 56.287 -0.070 0.000 0.810 162 K CB 2.183 34.662 32.500 -0.035 0.000 1.143 162 K HN 0.195 nan 8.250 nan 0.000 0.427 163 S N 1.243 116.853 115.700 -0.150 0.000 2.382 163 S HA 0.489 4.959 4.470 0.000 0.000 0.228 163 S C 0.577 175.105 174.600 -0.120 0.000 0.996 163 S CA -0.517 57.562 58.200 -0.200 0.000 1.094 163 S CB 0.935 64.005 63.200 -0.216 0.000 1.209 163 S HN 1.029 nan 8.310 nan 0.000 0.420 164 G N 3.402 112.140 108.800 -0.104 0.000 4.982 164 G HA2 -0.402 3.558 3.960 0.000 0.000 0.351 164 G HA3 -0.402 3.558 3.960 0.000 0.000 0.351 164 G C 0.943 175.815 174.900 -0.046 0.000 1.462 164 G CA 1.643 46.703 45.100 -0.066 0.000 1.248 164 G HN 1.791 nan 8.290 nan 0.000 0.842 165 S N -0.759 114.918 115.700 -0.039 0.000 2.937 165 S HA 0.632 5.102 4.470 0.000 0.000 0.252 165 S C 0.074 174.671 174.600 -0.005 0.000 1.022 165 S CA 0.603 58.790 58.200 -0.021 0.000 1.079 165 S CB 0.762 63.951 63.200 -0.018 0.000 1.035 165 S HN 1.056 nan 8.310 nan 0.000 0.594 166 V N 1.854 121.763 119.914 -0.008 0.000 2.617 166 V HA 0.719 4.839 4.120 0.000 0.000 0.298 166 V C -0.266 175.823 176.094 -0.008 0.000 1.048 166 V CA -0.639 61.677 62.300 0.028 0.000 0.964 166 V CB 1.415 33.271 31.823 0.056 0.000 1.004 166 V HN 0.283 nan 8.190 nan 0.000 0.466 167 R N 3.471 123.975 120.500 0.007 0.000 2.507 167 R HA 0.638 4.978 4.340 0.000 0.000 0.298 167 R C -1.234 175.041 176.300 -0.042 0.000 1.087 167 R CA -0.165 55.924 56.100 -0.020 0.000 0.917 167 R CB 1.156 31.454 30.300 -0.004 0.000 1.173 167 R HN 0.670 nan 8.270 nan 0.000 0.472 168 I N 1.675 122.189 120.570 -0.093 0.000 2.493 168 I HA 0.546 4.716 4.170 0.000 0.000 0.298 168 I C 0.048 176.124 176.117 -0.068 0.000 0.998 168 I CA -1.015 60.211 61.300 -0.124 0.000 1.137 168 I CB 2.168 40.031 38.000 -0.229 0.000 1.310 168 I HN 0.239 nan 8.210 nan 0.000 0.445 169 R N 5.784 126.254 120.500 -0.049 0.000 2.480 169 R HA 0.641 4.981 4.340 0.000 0.000 0.306 169 R C -1.658 174.623 176.300 -0.031 0.000 0.958 169 R CA -0.672 55.409 56.100 -0.032 0.000 0.861 169 R CB 1.481 31.767 30.300 -0.024 0.000 1.171 169 R HN 0.588 nan 8.270 nan 0.000 0.445 170 L N 4.743 125.947 121.223 -0.031 0.000 2.282 170 L HA 0.561 4.901 4.340 0.000 0.000 0.288 170 L C -0.704 176.145 176.870 -0.036 0.000 1.033 170 L CA -0.968 53.852 54.840 -0.033 0.000 0.807 170 L CB 1.808 43.841 42.059 -0.042 0.000 1.209 170 L HN 0.298 nan 8.230 nan 0.000 0.423 171 V N 3.694 123.594 119.914 -0.024 0.000 2.789 171 V HA 0.430 4.550 4.120 0.000 0.000 0.311 171 V C -2.232 173.828 176.094 -0.056 0.000 1.073 171 V CA -1.960 60.308 62.300 -0.054 0.000 0.921 171 V CB 2.218 33.999 31.823 -0.071 0.000 1.009 171 V HN 0.552 nan 8.190 nan 0.000 0.426 172 P HA 0.348 nan 4.420 nan 0.000 0.271 172 P C -0.504 176.705 177.300 -0.153 0.000 1.233 172 P CA 0.454 63.447 63.100 -0.177 0.000 0.795 172 P CB 0.554 32.115 31.700 -0.231 0.000 0.936 173 A N 1.131 123.878 122.820 -0.123 0.000 2.515 173 A HA 0.761 5.081 4.320 0.000 0.000 0.299 173 A C -2.936 174.908 177.584 0.433 0.000 1.179 173 A CA -1.294 50.787 52.037 0.073 0.000 0.656 173 A CB 0.592 19.652 19.000 0.100 0.000 1.306 173 A HN 0.241 nan 8.150 nan 0.000 0.459 174 P HA 0.510 nan 4.420 nan 0.000 0.280 174 P C -0.903 176.661 177.300 0.441 0.000 1.272 174 P CA -0.620 62.938 63.100 0.765 0.000 0.819 174 P CB 0.559 32.648 31.700 0.647 0.000 1.122 175 R N 0.479 121.200 120.500 0.368 0.000 2.543 175 R HA 0.385 4.725 4.340 0.000 0.000 0.277 175 R C 1.259 177.649 176.300 0.149 0.000 1.074 175 R CA 0.841 57.103 56.100 0.269 0.000 1.076 175 R CB -0.489 29.895 30.300 0.140 0.000 0.993 175 R HN 0.880 nan 8.270 nan 0.000 0.459 176 G N 1.272 110.132 108.800 0.100 0.000 2.454 176 G HA2 -0.309 3.651 3.960 0.000 0.000 0.225 176 G HA3 -0.309 3.651 3.960 0.000 0.000 0.225 176 G C 0.508 175.417 174.900 0.015 0.000 1.138 176 G CA 0.243 45.373 45.100 0.050 0.000 0.667 176 G HN 0.557 nan 8.290 nan 0.000 0.512 177 T N 2.851 117.413 114.554 0.014 0.000 4.729 177 T HA 0.459 4.809 4.350 0.000 0.000 0.219 177 T C 0.969 175.580 174.700 -0.149 0.000 0.849 177 T CA 0.651 62.698 62.100 -0.089 0.000 0.968 177 T CB -0.098 68.708 68.868 -0.104 0.000 1.436 177 T HN 1.060 nan 8.240 nan 0.000 1.056 178 G N 2.052 110.798 108.800 -0.091 0.000 2.351 178 G HA2 0.465 4.425 3.960 0.000 0.000 0.287 178 G HA3 0.465 4.425 3.960 0.000 0.000 0.287 178 G C 0.192 175.032 174.900 -0.100 0.000 1.159 178 G CA -0.693 44.357 45.100 -0.083 0.000 0.929 178 G HN 0.771 nan 8.290 nan 0.000 0.435 179 I N 0.536 121.039 120.570 -0.112 0.000 6.340 179 I HA -0.230 3.940 4.170 0.000 0.000 0.126 179 I C 0.319 176.376 176.117 -0.099 0.000 1.427 179 I CA 0.166 61.413 61.300 -0.089 0.000 2.506 179 I CB -0.836 37.142 38.000 -0.036 0.000 2.696 179 I HN 0.334 nan 8.210 nan 0.000 0.291 180 V N 4.047 123.880 119.914 -0.136 0.000 2.306 180 V HA 0.763 4.883 4.120 0.000 0.000 0.286 180 V C 0.759 176.835 176.094 -0.029 0.000 1.404 180 V CA 0.318 62.552 62.300 -0.110 0.000 1.467 180 V CB 0.307 32.012 31.823 -0.197 0.000 1.459 180 V HN 0.741 nan 8.190 nan 0.000 0.518 181 A N 1.342 124.158 122.820 -0.006 0.000 2.437 181 A HA 1.010 5.330 4.320 0.000 0.000 0.288 181 A C 0.309 177.931 177.584 0.062 0.000 1.201 181 A CA -0.286 51.770 52.037 0.033 0.000 0.795 181 A CB 1.285 20.297 19.000 0.020 0.000 1.359 181 A HN 1.030 nan 8.150 nan 0.000 0.435 182 A N 0.609 123.503 122.820 0.123 0.000 2.429 182 A HA 0.525 4.845 4.320 0.000 0.000 0.242 182 A C -1.067 176.581 177.584 0.106 0.000 1.088 182 A CA -0.476 51.640 52.037 0.132 0.000 0.784 182 A CB -0.410 18.731 19.000 0.235 0.000 1.038 182 A HN 0.596 nan 8.150 nan 0.000 0.501 183 P HA -0.182 nan 4.420 nan 0.000 0.218 183 P C 1.344 178.686 177.300 0.069 0.000 1.146 183 P CA 1.459 64.589 63.100 0.050 0.000 0.813 183 P CB -0.053 31.659 31.700 0.021 0.000 0.778 184 I N 0.164 120.803 120.570 0.115 0.000 2.193 184 I HA -0.084 4.086 4.170 0.000 0.000 0.240 184 I C -0.417 175.790 176.117 0.150 0.000 1.084 184 I CA 1.401 62.794 61.300 0.155 0.000 1.365 184 I CB -2.121 36.037 38.000 0.263 0.000 1.064 184 I HN 0.027 nan 8.210 nan 0.000 0.410 185 P HA -0.109 nan 4.420 nan 0.000 0.217 185 P C 1.495 178.815 177.300 0.033 0.000 1.154 185 P CA 1.159 64.267 63.100 0.014 0.000 0.841 185 P CB -0.010 31.634 31.700 -0.092 0.000 0.788 186 K N 0.455 120.887 120.400 0.054 0.000 2.052 186 K HA -0.268 4.052 4.320 0.000 0.000 0.215 186 K C 2.130 178.779 176.600 0.080 0.000 1.053 186 K CA 1.844 58.163 56.287 0.054 0.000 0.934 186 K CB -0.287 32.246 32.500 0.054 0.000 0.717 186 K HN -0.201 nan 8.250 nan 0.000 0.450 187 K N 0.425 120.870 120.400 0.074 0.000 2.063 187 K HA -0.126 4.194 4.320 0.000 0.000 0.208 187 K C 2.089 178.731 176.600 0.069 0.000 1.048 187 K CA 1.341 57.676 56.287 0.081 0.000 0.928 187 K CB -0.489 32.003 32.500 -0.014 0.000 0.713 187 K HN 0.108 nan 8.250 nan 0.000 0.442 188 V N 1.604 121.528 119.914 0.017 0.000 2.427 188 V HA -0.212 3.908 4.120 0.000 0.000 0.248 188 V C 2.443 178.617 176.094 0.134 0.000 1.051 188 V CA 1.268 63.591 62.300 0.038 0.000 1.048 188 V CB -0.354 31.494 31.823 0.042 0.000 0.666 188 V HN 0.201 nan 8.190 nan 0.000 0.456 189 L N -0.399 120.884 121.223 0.099 0.000 2.017 189 L HA -0.259 4.081 4.340 0.000 0.000 0.208 189 L C 2.746 179.688 176.870 0.120 0.000 1.073 189 L CA 1.823 56.712 54.840 0.081 0.000 0.745 189 L CB -0.729 41.351 42.059 0.035 0.000 0.894 189 L HN 0.376 nan 8.230 nan 0.000 0.432 190 Q N -0.549 119.351 119.800 0.167 0.000 2.061 190 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 190 Q C 2.071 178.165 176.000 0.156 0.000 0.984 190 Q CA 1.617 57.508 55.803 0.146 0.000 0.846 190 Q CB -0.339 28.502 28.738 0.173 0.000 0.902 190 Q HN 0.345 nan 8.270 nan 0.000 0.421 191 F N 0.309 120.278 119.950 0.032 0.000 2.583 191 F HA -0.092 4.435 4.527 0.000 0.000 0.297 191 F C 1.947 177.773 175.800 0.043 0.000 1.131 191 F CA 0.825 58.851 58.000 0.043 0.000 1.467 191 F CB -0.291 38.743 39.000 0.057 0.000 1.097 191 F HN 0.097 nan 8.300 nan 0.000 0.586 192 A N -0.973 121.951 122.820 0.174 0.000 2.014 192 A HA 0.484 4.804 4.320 0.000 0.000 0.210 192 A C 2.072 179.675 177.584 0.032 0.000 1.188 192 A CA 0.917 53.007 52.037 0.088 0.000 0.731 192 A CB -0.508 18.523 19.000 0.053 0.000 0.858 192 A HN 0.495 nan 8.150 nan 0.000 0.464 193 G N -1.591 107.224 108.800 0.024 0.000 2.184 193 G HA2 -0.136 3.824 3.960 0.000 0.000 0.206 193 G HA3 -0.136 3.824 3.960 0.000 0.000 0.206 193 G C 0.083 174.975 174.900 -0.014 0.000 0.995 193 G CA -0.091 45.008 45.100 -0.001 0.000 0.651 193 G HN 0.873 nan 8.290 nan 0.000 0.511 194 V N 1.300 121.206 119.914 -0.014 0.000 2.479 194 V HA 0.277 4.397 4.120 0.000 0.000 0.281 194 V C 1.333 177.411 176.094 -0.027 0.000 1.031 194 V CA 0.904 63.183 62.300 -0.035 0.000 1.038 194 V CB 1.228 33.027 31.823 -0.040 0.000 0.981 194 V HN 0.502 nan 8.190 nan 0.000 0.478 195 Q N 1.725 121.506 119.800 -0.032 0.000 2.373 195 Q HA 0.164 4.504 4.340 0.000 0.000 0.210 195 Q C -0.465 175.515 176.000 -0.034 0.000 0.913 195 Q CA 0.511 56.304 55.803 -0.016 0.000 0.911 195 Q CB 0.633 29.380 28.738 0.015 0.000 1.040 195 Q HN 0.812 nan 8.270 nan 0.000 0.521 196 D N 0.968 121.323 120.400 -0.076 0.000 2.736 196 D HA 0.442 5.082 4.640 0.000 0.000 0.243 196 D C -0.688 175.523 176.300 -0.149 0.000 1.304 196 D CA -0.292 53.644 54.000 -0.108 0.000 0.934 196 D CB 1.965 42.725 40.800 -0.068 0.000 1.382 196 D HN 0.152 nan 8.370 nan 0.000 0.571 197 I N -2.037 118.444 120.570 -0.149 0.000 2.752 197 I HA 0.389 4.559 4.170 0.000 0.000 0.290 197 I C -1.658 174.392 176.117 -0.112 0.000 1.507 197 I CA -1.101 60.139 61.300 -0.099 0.000 1.038 197 I CB 1.336 39.294 38.000 -0.071 0.000 1.390 197 I HN 0.005 nan 8.210 nan 0.000 0.435 198 Y N 2.529 122.773 120.300 -0.094 0.000 2.301 198 Y HA 0.659 5.209 4.550 0.000 0.000 0.325 198 Y C 0.900 176.760 175.900 -0.067 0.000 1.203 198 Y CA -0.095 57.961 58.100 -0.073 0.000 1.255 198 Y CB 1.800 40.206 38.460 -0.089 0.000 1.232 198 Y HN 0.666 nan 8.280 nan 0.000 0.501 199 T N -1.298 113.321 114.554 0.108 0.000 2.876 199 T HA 0.574 4.924 4.350 0.000 0.000 0.289 199 T C -0.690 174.040 174.700 0.050 0.000 1.014 199 T CA -1.024 61.102 62.100 0.044 0.000 0.986 199 T CB 1.664 70.537 68.868 0.007 0.000 1.021 199 T HN 0.481 nan 8.240 nan 0.000 0.458 200 S N 1.515 117.229 115.700 0.022 0.000 2.596 200 S HA 0.641 5.111 4.470 0.000 0.000 0.318 200 S C -0.593 174.018 174.600 0.018 0.000 1.097 200 S CA -0.598 57.615 58.200 0.021 0.000 1.080 200 S CB 0.902 64.103 63.200 0.002 0.000 0.991 200 S HN 0.917 nan 8.310 nan 0.000 0.471 201 S N 3.965 119.695 115.700 0.049 0.000 2.472 201 S HA 0.602 5.072 4.470 0.000 0.000 0.303 201 S C -1.375 173.270 174.600 0.074 0.000 1.099 201 S CA -0.631 57.616 58.200 0.079 0.000 1.077 201 S CB 0.754 64.074 63.200 0.200 0.000 1.031 201 S HN 0.756 nan 8.310 nan 0.000 0.487 202 Q N 2.326 122.166 119.800 0.065 0.000 2.310 202 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 202 Q C 0.052 176.081 176.000 0.049 0.000 1.025 202 Q CA -0.420 55.409 55.803 0.043 0.000 0.772 202 Q CB 1.247 29.995 28.738 0.018 0.000 1.253 202 Q HN 1.231 nan 8.270 nan 0.000 0.450 203 G N 1.468 110.289 108.800 0.035 0.000 3.347 203 G HA2 -0.215 3.745 3.960 0.000 0.000 0.597 203 G HA3 -0.215 3.745 3.960 0.000 0.000 0.597 203 G C 0.087 175.003 174.900 0.026 0.000 0.831 203 G CA -0.305 44.808 45.100 0.022 0.000 0.778 203 G HN 1.403 nan 8.290 nan 0.000 0.459 204 C N 2.538 121.834 119.300 -0.005 0.000 1.333 204 C HA -0.027 4.433 4.460 0.000 0.000 0.185 204 C C 1.557 176.516 174.990 -0.051 0.000 0.722 204 C CA 1.663 60.660 59.018 -0.034 0.000 3.431 204 C CB -1.345 26.378 27.740 -0.029 0.000 2.017 204 C HN 1.843 nan 8.230 nan 0.000 0.277 205 T N 4.772 119.221 114.554 -0.175 0.000 2.980 205 T HA 0.087 4.437 4.350 0.000 0.000 0.252 205 T C 1.687 176.140 174.700 -0.412 0.000 0.962 205 T CA 0.528 62.364 62.100 -0.440 0.000 0.932 205 T CB -0.177 68.240 68.868 -0.752 0.000 1.188 205 T HN 0.853 nan 8.240 nan 0.000 0.500 206 R N 1.808 122.155 120.500 -0.254 0.000 2.154 206 R HA -0.080 4.260 4.340 0.000 0.000 0.248 206 R C 0.307 176.495 176.300 -0.187 0.000 1.155 206 R CA 1.235 57.212 56.100 -0.204 0.000 0.979 206 R CB -0.561 29.660 30.300 -0.132 0.000 0.869 206 R HN 0.119 nan 8.270 nan 0.000 0.452 207 T N 1.950 116.410 114.554 -0.157 0.000 4.622 207 T HA 0.026 4.376 4.350 0.000 0.000 0.223 207 T C 0.869 175.476 174.700 -0.155 0.000 0.939 207 T CA -0.012 62.011 62.100 -0.128 0.000 1.070 207 T CB -0.038 68.780 68.868 -0.083 0.000 1.391 207 T HN 0.316 nan 8.240 nan 0.000 1.063 208 R N 1.609 121.983 120.500 -0.210 0.000 2.117 208 R HA -0.157 4.183 4.340 0.000 0.000 0.243 208 R C 2.515 178.621 176.300 -0.324 0.000 1.143 208 R CA 1.910 57.872 56.100 -0.229 0.000 0.968 208 R CB -0.649 29.501 30.300 -0.251 0.000 0.863 208 R HN 0.624 nan 8.270 nan 0.000 0.444 209 G N 0.273 108.762 108.800 -0.518 0.000 2.491 209 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 209 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 209 G C 1.185 175.876 174.900 -0.348 0.000 1.180 209 G CA 1.166 45.774 45.100 -0.819 0.000 0.774 209 G HN 0.480 nan 8.290 nan 0.000 0.562 210 N N -0.923 117.662 118.700 -0.191 0.000 2.223 210 N HA -0.079 4.661 4.740 0.000 0.000 0.185 210 N C 1.895 177.384 175.510 -0.035 0.000 1.016 210 N CA 0.462 53.440 53.050 -0.122 0.000 0.863 210 N CB -0.146 38.294 38.487 -0.078 0.000 0.983 210 N HN 0.267 nan 8.380 nan 0.000 0.429 211 F N 1.650 121.490 119.950 -0.183 0.000 2.075 211 F HA -0.085 4.442 4.527 0.000 0.000 0.297 211 F C 1.915 177.660 175.800 -0.092 0.000 1.113 211 F CA 1.160 59.084 58.000 -0.126 0.000 1.218 211 F CB -0.439 38.486 39.000 -0.127 0.000 0.984 211 F HN -0.026 nan 8.300 nan 0.000 0.472 212 L N -0.281 120.951 121.223 0.015 0.000 2.017 212 L HA -0.260 4.080 4.340 0.000 0.000 0.208 212 L C 2.369 179.258 176.870 0.032 0.000 1.073 212 L CA 1.565 56.403 54.840 -0.004 0.000 0.745 212 L CB -0.890 41.162 42.059 -0.012 0.000 0.894 212 L HN 0.051 nan 8.230 nan 0.000 0.432 213 K N 0.281 120.662 120.400 -0.032 0.000 2.103 213 K HA -0.173 4.147 4.320 0.000 0.000 0.207 213 K C 2.236 178.882 176.600 0.077 0.000 1.048 213 K CA 1.435 57.709 56.287 -0.021 0.000 0.930 213 K CB -0.253 32.087 32.500 -0.266 0.000 0.716 213 K HN 0.338 nan 8.250 nan 0.000 0.444 214 A N 0.888 123.674 122.820 -0.056 0.000 1.872 214 A HA -0.109 4.211 4.320 0.000 0.000 0.214 214 A C 2.261 179.858 177.584 0.021 0.000 1.187 214 A CA 1.749 53.753 52.037 -0.056 0.000 0.614 214 A CB -0.858 18.040 19.000 -0.170 0.000 0.826 214 A HN 0.202 nan 8.150 nan 0.000 0.442 215 T N -1.055 113.460 114.554 -0.064 0.000 2.622 215 T HA -0.226 4.124 4.350 0.000 0.000 0.266 215 T C 1.806 176.574 174.700 0.113 0.000 1.047 215 T CA 1.905 63.981 62.100 -0.039 0.000 1.159 215 T CB -0.578 68.243 68.868 -0.079 0.000 0.863 215 T HN 0.578 nan 8.240 nan 0.000 0.422 216 Y N 0.860 121.198 120.300 0.064 0.000 2.081 216 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 216 Y C 2.204 178.185 175.900 0.135 0.000 1.163 216 Y CA 1.305 59.474 58.100 0.114 0.000 1.135 216 Y CB -0.789 37.776 38.460 0.174 0.000 0.970 216 Y HN 0.211 nan 8.280 nan 0.000 0.498 217 Y N 0.107 120.574 120.300 0.278 0.000 2.165 217 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 217 Y C 2.749 178.639 175.900 -0.017 0.000 1.155 217 Y CA 1.368 59.543 58.100 0.125 0.000 1.164 217 Y CB -1.297 37.253 38.460 0.150 0.000 0.978 217 Y HN 0.304 nan 8.280 nan 0.000 0.513 218 A N -0.113 122.792 122.820 0.142 0.000 1.841 218 A HA -0.216 4.104 4.320 0.000 0.000 0.216 218 A C 2.176 179.748 177.584 -0.019 0.000 1.199 218 A CA 1.892 53.954 52.037 0.042 0.000 0.621 218 A CB -1.236 17.768 19.000 0.007 0.000 0.835 218 A HN 0.340 nan 8.150 nan 0.000 0.445 219 L N -0.398 120.796 121.223 -0.049 0.000 2.089 219 L HA -0.235 4.105 4.340 0.000 0.000 0.213 219 L C 2.921 179.715 176.870 -0.127 0.000 1.079 219 L CA 2.023 56.811 54.840 -0.087 0.000 0.758 219 L CB -0.991 41.016 42.059 -0.087 0.000 0.891 219 L HN 0.458 nan 8.230 nan 0.000 0.433 220 A N -0.948 121.746 122.820 -0.210 0.000 1.872 220 A HA -0.150 4.170 4.320 0.000 0.000 0.214 220 A C 1.842 179.381 177.584 -0.074 0.000 1.187 220 A CA 1.336 53.236 52.037 -0.227 0.000 0.614 220 A CB -0.565 18.174 19.000 -0.436 0.000 0.826 220 A HN 0.490 nan 8.150 nan 0.000 0.442 221 N N 0.403 119.075 118.700 -0.046 0.000 2.680 221 N HA -0.060 4.680 4.740 0.000 0.000 0.197 221 N C 0.937 176.472 175.510 0.041 0.000 1.288 221 N CA 1.108 54.168 53.050 0.017 0.000 0.924 221 N CB -0.317 38.189 38.487 0.032 0.000 1.025 221 N HN 0.530 nan 8.380 nan 0.000 0.447 222 T N -0.770 113.786 114.554 0.003 0.000 2.851 222 T HA -0.046 4.304 4.350 0.000 0.000 0.262 222 T C 1.508 176.153 174.700 -0.091 0.000 1.043 222 T CA 0.771 62.833 62.100 -0.064 0.000 1.140 222 T CB -0.173 68.606 68.868 -0.148 0.000 0.872 222 T HN 0.270 nan 8.240 nan 0.000 0.446 223 Y N 1.171 121.483 120.300 0.020 0.000 2.337 223 Y HA 0.141 4.691 4.550 0.000 0.000 0.293 223 Y C 2.630 178.609 175.900 0.132 0.000 1.123 223 Y CA 0.508 58.661 58.100 0.088 0.000 1.201 223 Y CB -0.129 38.357 38.460 0.044 0.000 1.011 223 Y HN -0.013 nan 8.280 nan 0.000 0.545 224 R N -0.528 120.102 120.500 0.217 0.000 2.139 224 R HA -0.222 4.118 4.340 0.000 0.000 0.243 224 R C 0.076 176.479 176.300 0.171 0.000 1.145 224 R CA 0.807 57.001 56.100 0.156 0.000 0.976 224 R CB -0.516 29.834 30.300 0.083 0.000 0.866 224 R HN 0.192 nan 8.270 nan 0.000 0.449 225 Y N 2.014 122.328 120.300 0.024 0.000 2.584 225 Y HA 0.107 4.657 4.550 0.000 0.000 0.351 225 Y C -0.682 175.210 175.900 -0.014 0.000 1.030 225 Y CA -1.468 56.622 58.100 -0.017 0.000 1.332 225 Y CB 0.231 38.650 38.460 -0.067 0.000 1.148 225 Y HN 0.019 nan 8.280 nan 0.000 0.528 226 L N 8.352 129.808 121.223 0.389 0.000 2.515 226 L HA 0.205 4.545 4.340 0.000 0.000 0.281 226 L C 0.438 177.454 176.870 0.244 0.000 1.131 226 L CA 0.172 55.180 54.840 0.280 0.000 0.905 226 L CB -0.644 41.492 42.059 0.128 0.000 1.246 226 L HN 0.741 nan 8.230 nan 0.000 0.463 227 T N 3.019 117.588 114.554 0.024 0.000 2.849 227 T HA 0.542 4.892 4.350 0.000 0.000 0.276 227 T C -1.734 173.001 174.700 0.057 0.000 0.971 227 T CA -1.121 60.925 62.100 -0.090 0.000 0.949 227 T CB 1.125 69.769 68.868 -0.373 0.000 1.093 227 T HN 0.491 nan 8.240 nan 0.000 0.545 228 P HA 0.001 nan 4.420 nan 0.000 0.219 228 P C 0.725 178.257 177.300 0.387 0.000 1.154 228 P CA 0.881 64.265 63.100 0.473 0.000 0.826 228 P CB -0.166 31.752 31.700 0.364 0.000 0.795 229 D N -1.243 119.248 120.400 0.150 0.000 2.488 229 D HA -0.057 4.583 4.640 0.000 0.000 0.260 229 D C 0.480 176.967 176.300 0.313 0.000 1.273 229 D CA 0.222 54.306 54.000 0.139 0.000 0.912 229 D CB -0.357 40.455 40.800 0.021 0.000 0.982 229 D HN 0.088 nan 8.370 nan 0.000 0.492 230 F N -1.417 118.648 119.950 0.191 0.000 2.022 230 F HA 0.241 4.768 4.527 0.000 0.000 0.211 230 F C 1.302 177.285 175.800 0.306 0.000 1.278 230 F CA -1.265 56.840 58.000 0.174 0.000 1.261 230 F CB -0.949 38.125 39.000 0.123 0.000 1.929 230 F HN 0.072 nan 8.300 nan 0.000 0.136 231 W N 0.446 121.906 121.300 0.266 0.000 0.900 231 W HA -0.321 4.339 4.660 0.000 0.000 0.229 231 W C 1.516 178.086 176.519 0.085 0.000 1.073 231 W CA 1.382 58.811 57.345 0.140 0.000 1.115 231 W CB -1.462 28.067 29.460 0.114 0.000 1.738 231 W HN 0.557 nan 8.180 nan 0.000 0.519 232 G N 0.348 109.402 108.800 0.423 0.000 2.332 232 G HA2 0.245 4.205 3.960 0.000 0.000 0.311 232 G HA3 0.245 4.205 3.960 0.000 0.000 0.311 232 G C -0.403 174.612 174.900 0.192 0.000 1.392 232 G CA 0.638 45.882 45.100 0.241 0.000 1.110 232 G HN 0.024 nan 8.290 nan 0.000 0.594 233 K N 1.029 121.496 120.400 0.113 0.000 2.292 233 K HA 0.452 4.772 4.320 0.000 0.000 0.257 233 K C -1.673 174.949 176.600 0.037 0.000 0.940 233 K CA -1.757 54.574 56.287 0.074 0.000 0.811 233 K CB 1.158 33.698 32.500 0.066 0.000 1.120 233 K HN 0.385 nan 8.250 nan 0.000 0.428 234 P HA 0.013 nan 4.420 nan 0.000 0.270 234 P C -1.105 176.194 177.300 -0.002 0.000 1.221 234 P CA -0.108 62.979 63.100 -0.020 0.000 0.788 234 P CB 0.510 32.182 31.700 -0.047 0.000 0.904 235 E N 0.483 120.681 120.200 -0.003 0.000 1.993 235 E HA 0.124 4.474 4.350 0.000 0.000 0.271 235 E C -0.019 176.594 176.600 0.022 0.000 1.008 235 E CA -0.407 56.004 56.400 0.017 0.000 0.814 235 E CB -0.139 29.578 29.700 0.029 0.000 1.098 235 E HN 0.278 nan 8.360 nan 0.000 0.407 236 D N 3.020 123.434 120.400 0.024 0.000 2.703 236 D HA -0.109 4.531 4.640 0.000 0.000 0.225 236 D C -0.299 176.037 176.300 0.060 0.000 1.119 236 D CA 0.974 54.993 54.000 0.032 0.000 0.845 236 D CB 0.439 41.260 40.800 0.033 0.000 1.182 236 D HN 0.356 nan 8.370 nan 0.000 0.493 237 N N 1.922 120.672 118.700 0.084 0.000 2.972 237 N HA 0.249 4.989 4.740 0.000 0.000 0.262 237 N C -1.053 174.570 175.510 0.188 0.000 1.478 237 N CA -0.561 52.583 53.050 0.155 0.000 0.841 237 N CB 1.398 40.037 38.487 0.254 0.000 1.512 237 N HN 0.385 nan 8.380 nan 0.000 0.548 238 E N 1.138 121.473 120.200 0.225 0.000 2.187 238 E HA 0.342 4.692 4.350 0.000 0.000 0.268 238 E C -0.460 176.297 176.600 0.261 0.000 0.896 238 E CA -0.654 55.869 56.400 0.205 0.000 0.766 238 E CB 1.786 31.570 29.700 0.140 0.000 1.142 238 E HN 0.364 nan 8.360 nan 0.000 0.408 239 L N 5.706 127.095 121.223 0.277 0.000 2.628 239 L HA -0.039 4.301 4.340 0.000 0.000 0.274 239 L C -1.060 175.926 176.870 0.192 0.000 1.209 239 L CA -0.661 54.360 54.840 0.301 0.000 0.930 239 L CB 0.038 42.257 42.059 0.266 0.000 1.183 239 L HN 0.354 nan 8.230 nan 0.000 0.492 240 P HA -0.222 nan 4.420 nan 0.000 0.225 240 P C 1.091 178.307 177.300 -0.139 0.000 1.141 240 P CA 1.501 64.494 63.100 -0.179 0.000 0.774 240 P CB 0.080 31.465 31.700 -0.525 0.000 0.760 241 F N 1.028 120.957 119.950 -0.035 0.000 2.188 241 F HA 0.024 4.551 4.527 0.000 0.000 0.289 241 F C 2.337 178.187 175.800 0.084 0.000 1.082 241 F CA 0.950 58.956 58.000 0.009 0.000 1.282 241 F CB -1.117 37.883 39.000 -0.001 0.000 1.060 241 F HN -0.173 nan 8.300 nan 0.000 0.493 242 E N -0.158 120.216 120.200 0.290 0.000 2.463 242 E HA -0.086 4.264 4.350 0.000 0.000 0.201 242 E C 1.830 178.530 176.600 0.166 0.000 1.045 242 E CA 0.967 57.483 56.400 0.193 0.000 0.872 242 E CB -0.836 28.956 29.700 0.153 0.000 0.797 242 E HN 0.356 nan 8.360 nan 0.000 0.538 243 T N -0.287 114.398 114.554 0.218 0.000 2.983 243 T HA 0.056 4.406 4.350 0.000 0.000 0.250 243 T C 0.840 175.638 174.700 0.164 0.000 1.037 243 T CA 0.294 62.514 62.100 0.201 0.000 1.142 243 T CB -0.028 69.025 68.868 0.308 0.000 0.876 243 T HN 0.059 nan 8.240 nan 0.000 0.455 244 F N 1.358 121.276 119.950 -0.053 0.000 2.664 244 F HA 0.406 4.933 4.527 0.000 0.000 0.303 244 F C 2.198 177.986 175.800 -0.020 0.000 1.092 244 F CA -0.843 57.127 58.000 -0.050 0.000 1.305 244 F CB -0.715 38.213 39.000 -0.119 0.000 1.054 244 F HN 0.057 nan 8.300 nan 0.000 0.565 245 S N 1.058 116.852 115.700 0.157 0.000 2.407 245 S HA -0.355 4.115 4.470 0.000 0.000 0.244 245 S C 2.040 176.656 174.600 0.026 0.000 1.077 245 S CA 2.530 60.788 58.200 0.097 0.000 1.159 245 S CB -0.259 63.031 63.200 0.150 0.000 1.045 245 S HN 0.574 nan 8.310 nan 0.000 0.438 246 E N -0.166 120.085 120.200 0.084 0.000 2.065 246 E HA -0.205 4.145 4.350 0.000 0.000 0.201 246 E C 1.809 178.420 176.600 0.019 0.000 1.016 246 E CA 1.740 58.193 56.400 0.089 0.000 0.818 246 E CB -0.477 29.259 29.700 0.059 0.000 0.749 246 E HN 0.705 nan 8.360 nan 0.000 0.453 247 F N 1.761 121.652 119.950 -0.098 0.000 2.043 247 F HA -0.193 4.334 4.527 0.000 0.000 0.297 247 F C 1.876 177.522 175.800 -0.257 0.000 1.121 247 F CA 1.412 59.333 58.000 -0.131 0.000 1.199 247 F CB -0.401 38.552 39.000 -0.077 0.000 0.968 247 F HN -0.094 nan 8.300 nan 0.000 0.478 248 L N 0.056 120.951 121.223 -0.547 0.000 2.683 248 L HA -0.270 4.070 4.340 0.000 0.000 0.236 248 L C 1.020 177.345 176.870 -0.908 0.000 1.179 248 L CA 0.948 55.316 54.840 -0.786 0.000 0.822 248 L CB -0.996 40.703 42.059 -0.600 0.000 0.952 248 L HN 0.429 nan 8.230 nan 0.000 0.455 249 H N -2.945 115.905 119.070 -0.366 0.000 2.923 249 H HA 0.192 4.748 4.556 0.000 0.000 0.268 249 H C 1.762 176.921 175.328 -0.281 0.000 1.148 249 H CA 0.137 56.029 56.048 -0.259 0.000 1.146 249 H CB 0.302 29.979 29.762 -0.141 0.000 1.607 249 H HN 0.118 nan 8.280 nan 0.000 0.566 250 T N 1.084 115.405 114.554 -0.387 0.000 2.755 250 T HA -0.042 4.308 4.350 0.000 0.000 0.251 250 T C 1.985 176.544 174.700 -0.234 0.000 1.044 250 T CA 0.610 62.544 62.100 -0.277 0.000 1.154 250 T CB 0.383 69.086 68.868 -0.274 0.000 0.866 250 T HN 0.157 nan 8.240 nan 0.000 0.416 251 K N 1.967 122.156 120.400 -0.352 0.000 2.288 251 K HA 0.218 4.538 4.320 0.000 0.000 0.201 251 K C 2.136 178.642 176.600 -0.157 0.000 1.048 251 K CA 0.726 56.901 56.287 -0.186 0.000 0.956 251 K CB -0.484 31.912 32.500 -0.173 0.000 0.746 251 K HN 0.329 nan 8.250 nan 0.000 0.461 252 A N 1.138 123.831 122.820 -0.213 0.000 2.235 252 A HA -0.031 4.289 4.320 0.000 0.000 0.208 252 A C 0.797 178.332 177.584 -0.081 0.000 1.172 252 A CA 0.485 52.442 52.037 -0.133 0.000 0.786 252 A CB 0.004 18.923 19.000 -0.135 0.000 0.804 252 A HN 0.291 nan 8.150 nan 0.000 0.479 253 Q N 0.000 119.750 119.800 -0.083 0.000 2.315 253 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 253 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 253 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 253 Q HN 0.000 nan 8.270 nan 0.000 0.481