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 3ish_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 I N 2.566 123.222 120.570 0.144 0.000 2.752 2 I HA -0.072 4.099 4.170 0.002 0.000 0.289 2 I C 0.465 176.676 176.117 0.157 0.000 1.197 2 I CA 0.261 61.653 61.300 0.154 0.000 1.432 2 I CB 0.183 38.303 38.000 0.201 0.000 1.359 2 I HN 0.658 nan 8.210 nan 0.000 0.571 3 D N 3.741 124.223 120.400 0.137 0.000 2.084 3 D HA -0.074 4.567 4.640 0.002 0.000 0.196 3 D C 0.273 176.677 176.300 0.173 0.000 0.985 3 D CA 1.287 55.376 54.000 0.148 0.000 0.826 3 D CB 0.128 40.998 40.800 0.116 0.000 0.978 3 D HN 0.507 nan 8.370 nan 0.000 0.456 4 C N 0.625 120.012 119.300 0.144 0.000 2.516 4 C HA 0.724 5.185 4.460 0.002 0.000 0.338 4 C C -0.960 174.110 174.990 0.134 0.000 1.132 4 C CA -0.724 58.372 59.018 0.130 0.000 1.310 4 C CB 0.465 28.260 27.740 0.092 0.000 1.898 4 C HN 0.265 nan 8.230 nan 0.000 0.452 5 A N 6.700 129.603 122.820 0.138 0.000 2.252 5 A HA 0.741 5.062 4.320 0.002 0.000 0.309 5 A C -0.533 177.126 177.584 0.124 0.000 1.285 5 A CA -0.309 51.848 52.037 0.200 0.000 0.900 5 A CB 0.188 19.275 19.000 0.145 0.000 1.157 5 A HN 0.850 nan 8.150 nan 0.000 0.536 6 I N 3.489 124.174 120.570 0.192 0.000 2.321 6 I HA 0.284 4.455 4.170 0.002 0.000 0.291 6 I C -0.484 175.740 176.117 0.178 0.000 0.998 6 I CA -0.081 61.297 61.300 0.129 0.000 1.227 6 I CB 1.322 39.378 38.000 0.093 0.000 1.368 6 I HN 0.497 nan 8.210 nan 0.000 0.466 7 I N 6.384 127.001 120.570 0.078 0.000 2.337 7 I HA 0.581 4.752 4.170 0.002 0.000 0.285 7 I C 0.426 176.584 176.117 0.068 0.000 1.041 7 I CA -0.191 61.146 61.300 0.062 0.000 1.199 7 I CB 0.909 38.870 38.000 -0.064 0.000 1.370 7 I HN 0.830 nan 8.210 nan 0.000 0.470 8 G N 3.490 112.354 108.800 0.106 0.000 3.014 8 G HA2 0.076 4.038 3.960 0.002 0.000 0.683 8 G HA3 0.076 4.038 3.960 0.002 0.000 0.683 8 G C -0.170 174.783 174.900 0.089 0.000 1.271 8 G CA -0.532 44.617 45.100 0.082 0.000 0.843 8 G HN 0.855 nan 8.290 nan 0.000 0.612 9 G N 0.588 109.440 108.800 0.086 0.000 4.486 9 G HA2 0.698 4.659 3.960 0.002 0.000 0.306 9 G HA3 0.698 4.659 3.960 0.002 0.000 0.306 9 G C 0.781 175.716 174.900 0.057 0.000 1.331 9 G CA 0.922 46.077 45.100 0.093 0.000 1.113 9 G HN 1.265 nan 8.290 nan 0.000 0.594 10 G N 0.527 109.349 108.800 0.036 0.000 2.510 10 G HA2 0.493 4.454 3.960 0.002 0.000 0.280 10 G HA3 0.493 4.454 3.960 0.002 0.000 0.280 10 G C -0.964 173.922 174.900 -0.024 0.000 1.386 10 G CA -0.963 44.130 45.100 -0.013 0.000 1.047 10 G HN -0.009 nan 8.290 nan 0.000 0.527 11 P HA -0.093 nan 4.420 nan 0.000 0.216 11 P C 2.020 179.409 177.300 0.148 0.000 1.150 11 P CA 2.090 65.133 63.100 -0.096 0.000 0.837 11 P CB 0.017 31.571 31.700 -0.243 0.000 0.786 12 A N 0.140 123.023 122.820 0.104 0.000 1.851 12 A HA -0.124 4.197 4.320 0.002 0.000 0.216 12 A C 2.566 180.215 177.584 0.108 0.000 1.195 12 A CA 2.367 54.471 52.037 0.112 0.000 0.622 12 A CB -1.931 17.117 19.000 0.080 0.000 0.831 12 A HN 0.281 nan 8.150 nan 0.000 0.444 13 G N -0.521 108.333 108.800 0.090 0.000 2.402 13 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 13 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 13 G C 1.581 176.536 174.900 0.091 0.000 1.162 13 G CA 0.965 46.114 45.100 0.083 0.000 0.777 13 G HN 0.410 nan 8.290 nan 0.000 0.539 14 L N 1.444 122.745 121.223 0.130 0.000 1.978 14 L HA -0.230 4.111 4.340 0.002 0.000 0.218 14 L C 3.363 180.349 176.870 0.193 0.000 1.075 14 L CA 2.061 57.005 54.840 0.174 0.000 0.767 14 L CB -0.527 41.723 42.059 0.318 0.000 0.890 14 L HN 0.464 nan 8.230 nan 0.000 0.434 15 S N -0.534 115.332 115.700 0.276 0.000 2.402 15 S HA -0.094 4.377 4.470 0.002 0.000 0.229 15 S C 2.108 176.838 174.600 0.217 0.000 1.021 15 S CA 0.670 59.031 58.200 0.268 0.000 0.974 15 S CB -0.397 62.991 63.200 0.313 0.000 0.800 15 S HN 0.362 nan 8.310 nan 0.000 0.484 16 A N 1.997 124.893 122.820 0.126 0.000 1.902 16 A HA 0.179 4.500 4.320 0.002 0.000 0.217 16 A C 2.405 180.035 177.584 0.077 0.000 1.181 16 A CA 1.618 53.700 52.037 0.075 0.000 0.623 16 A CB -1.778 17.244 19.000 0.037 0.000 0.818 16 A HN 0.664 nan 8.150 nan 0.000 0.443 17 G N -0.309 108.514 108.800 0.038 0.000 2.422 17 G HA2 -0.109 3.852 3.960 0.002 0.000 0.218 17 G HA3 -0.109 3.852 3.960 0.002 0.000 0.218 17 G C 1.481 176.373 174.900 -0.014 0.000 1.146 17 G CA 1.166 46.244 45.100 -0.037 0.000 0.769 17 G HN 0.502 nan 8.290 nan 0.000 0.547 18 L N -0.567 120.682 121.223 0.043 0.000 1.989 18 L HA -0.010 4.331 4.340 0.002 0.000 0.211 18 L C 2.575 179.413 176.870 -0.053 0.000 1.071 18 L CA 1.734 56.597 54.840 0.039 0.000 0.749 18 L CB -0.747 41.355 42.059 0.072 0.000 0.890 18 L HN 0.272 nan 8.230 nan 0.000 0.431 19 Y N -0.332 119.930 120.300 -0.064 0.000 2.200 19 Y HA -0.101 4.451 4.550 0.002 0.000 0.290 19 Y C 2.547 178.400 175.900 -0.079 0.000 1.137 19 Y CA 1.576 59.625 58.100 -0.085 0.000 1.163 19 Y CB -0.855 37.568 38.460 -0.062 0.000 0.988 19 Y HN 0.329 nan 8.280 nan 0.000 0.518 20 A N -1.052 121.830 122.820 0.103 0.000 1.883 20 A HA -0.211 4.110 4.320 0.002 0.000 0.217 20 A C 2.316 179.907 177.584 0.012 0.000 1.186 20 A CA 2.424 54.487 52.037 0.043 0.000 0.624 20 A CB -1.212 17.805 19.000 0.029 0.000 0.822 20 A HN 0.390 nan 8.150 nan 0.000 0.444 21 T N -1.255 113.299 114.554 0.001 0.000 2.851 21 T HA -0.031 4.320 4.350 0.002 0.000 0.262 21 T C 2.064 176.746 174.700 -0.030 0.000 1.043 21 T CA 1.014 63.122 62.100 0.012 0.000 1.140 21 T CB -0.180 68.712 68.868 0.039 0.000 0.872 21 T HN 0.440 nan 8.240 nan 0.000 0.446 22 R N 0.253 120.657 120.500 -0.161 0.000 2.193 22 R HA -0.002 4.339 4.340 0.002 0.000 0.229 22 R C 2.147 178.332 176.300 -0.191 0.000 1.110 22 R CA 0.984 56.894 56.100 -0.317 0.000 0.988 22 R CB -0.200 29.721 30.300 -0.631 0.000 0.871 22 R HN 0.315 nan 8.270 nan 0.000 0.458 23 G N -1.170 107.568 108.800 -0.104 0.000 3.233 23 G HA2 0.220 4.181 3.960 0.002 0.000 0.227 23 G HA3 0.220 4.181 3.960 0.002 0.000 0.227 23 G C 0.701 175.590 174.900 -0.018 0.000 1.175 23 G CA 0.367 45.439 45.100 -0.047 0.000 0.781 23 G HN 0.413 nan 8.290 nan 0.000 0.542 24 G N -1.052 107.738 108.800 -0.017 0.000 2.159 24 G HA2 -0.238 3.723 3.960 0.002 0.000 0.227 24 G HA3 -0.238 3.723 3.960 0.002 0.000 0.227 24 G C 0.215 175.128 174.900 0.022 0.000 0.986 24 G CA -0.030 45.072 45.100 0.003 0.000 0.651 24 G HN 0.644 nan 8.290 nan 0.000 0.523 25 V N 1.370 121.300 119.914 0.027 0.000 2.439 25 V HA 0.203 4.324 4.120 0.002 0.000 0.271 25 V C 1.572 177.693 176.094 0.045 0.000 1.040 25 V CA 1.009 63.334 62.300 0.043 0.000 1.002 25 V CB 1.071 32.922 31.823 0.047 0.000 1.000 25 V HN 0.491 nan 8.190 nan 0.000 0.477 26 K N 3.223 123.652 120.400 0.048 0.000 2.228 26 K HA 0.027 4.348 4.320 0.002 0.000 0.202 26 K C 0.832 177.462 176.600 0.050 0.000 1.051 26 K CA 0.515 56.830 56.287 0.047 0.000 0.960 26 K CB 0.111 32.637 32.500 0.043 0.000 0.743 26 K HN 0.493 nan 8.250 nan 0.000 0.458 27 N N 0.880 119.614 118.700 0.058 0.000 2.841 27 N HA 0.237 4.978 4.740 0.002 0.000 0.257 27 N C -1.910 173.639 175.510 0.065 0.000 1.396 27 N CA -0.317 52.770 53.050 0.060 0.000 0.823 27 N CB 1.004 39.531 38.487 0.067 0.000 1.162 27 N HN 0.132 nan 8.380 nan 0.000 0.503 28 A N 1.640 124.489 122.820 0.049 0.000 2.288 28 A HA 0.683 5.004 4.320 0.002 0.000 0.320 28 A C -0.606 176.990 177.584 0.020 0.000 1.217 28 A CA -0.483 51.580 52.037 0.044 0.000 0.840 28 A CB 0.871 19.886 19.000 0.026 0.000 1.179 28 A HN 0.230 nan 8.150 nan 0.000 0.504 29 V N 4.015 123.943 119.914 0.024 0.000 2.487 29 V HA 0.372 4.493 4.120 0.002 0.000 0.298 29 V C -0.219 175.847 176.094 -0.047 0.000 1.028 29 V CA -0.572 61.690 62.300 -0.064 0.000 0.860 29 V CB 1.624 33.349 31.823 -0.164 0.000 0.991 29 V HN 0.839 nan 8.190 nan 0.000 0.427 30 L N 5.038 126.220 121.223 -0.068 0.000 2.282 30 L HA 0.596 4.937 4.340 0.002 0.000 0.288 30 L C -1.301 175.522 176.870 -0.080 0.000 1.033 30 L CA -0.315 54.541 54.840 0.027 0.000 0.807 30 L CB 1.221 43.332 42.059 0.086 0.000 1.209 30 L HN 0.514 nan 8.230 nan 0.000 0.423 31 F N 3.371 123.324 119.950 0.005 0.000 2.404 31 F HA 0.393 4.922 4.527 0.002 0.000 0.354 31 F C 0.241 176.054 175.800 0.021 0.000 1.122 31 F CA -0.521 57.466 58.000 -0.022 0.000 1.080 31 F CB 1.380 40.331 39.000 -0.081 0.000 1.131 31 F HN 0.399 nan 8.300 nan 0.000 0.471 32 E N 3.031 123.332 120.200 0.169 0.000 2.275 32 E HA 0.212 4.563 4.350 0.002 0.000 0.270 32 E C -0.560 176.101 176.600 0.101 0.000 0.882 32 E CA -0.932 55.543 56.400 0.125 0.000 0.758 32 E CB 1.243 31.007 29.700 0.106 0.000 1.195 32 E HN 0.529 nan 8.360 nan 0.000 0.419 33 K N 3.255 123.703 120.400 0.080 0.000 3.225 33 K HA 0.364 4.685 4.320 0.002 0.000 0.282 33 K C 0.111 176.736 176.600 0.041 0.000 1.060 33 K CA 0.309 56.633 56.287 0.062 0.000 1.186 33 K CB -0.881 31.648 32.500 0.047 0.000 1.214 33 K HN 0.675 nan 8.250 nan 0.000 0.428 34 G N 2.486 111.311 108.800 0.041 0.000 3.269 34 G HA2 -0.019 3.942 3.960 0.002 0.000 0.668 34 G HA3 -0.019 3.942 3.960 0.002 0.000 0.668 34 G C -0.447 174.458 174.900 0.008 0.000 1.100 34 G CA -0.528 44.584 45.100 0.021 0.000 0.940 34 G HN 0.340 nan 8.290 nan 0.000 0.438 35 M N 0.184 119.783 119.600 -0.002 0.000 4.023 35 M HA -0.079 4.403 4.480 0.002 0.000 0.157 35 M C -2.079 174.216 176.300 -0.008 0.000 1.528 35 M CA -0.402 54.888 55.300 -0.016 0.000 1.090 35 M CB -2.564 30.024 32.600 -0.020 0.000 1.344 35 M HN 0.500 nan 8.290 nan 0.000 0.221 36 P HA 0.644 nan 4.420 nan 0.000 0.272 36 P C 1.154 178.448 177.300 -0.010 0.000 1.254 36 P CA 1.311 64.420 63.100 0.016 0.000 0.795 36 P CB 0.688 32.429 31.700 0.068 0.000 1.022 37 G N -1.698 107.085 108.800 -0.028 0.000 2.481 37 G HA2 0.137 4.099 3.960 0.002 0.000 0.200 37 G HA3 0.137 4.099 3.960 0.002 0.000 0.200 37 G C 0.601 175.445 174.900 -0.093 0.000 1.012 37 G CA 0.265 45.310 45.100 -0.092 0.000 0.676 37 G HN 0.981 nan 8.290 nan 0.000 0.488 38 G N 0.200 108.977 108.800 -0.039 0.000 2.601 38 G HA2 -0.222 3.740 3.960 0.002 0.000 0.261 38 G HA3 -0.222 3.740 3.960 0.002 0.000 0.261 38 G C 0.768 175.666 174.900 -0.002 0.000 1.289 38 G CA 1.189 46.277 45.100 -0.019 0.000 0.920 38 G HN 1.143 nan 8.290 nan 0.000 0.571 39 Q N -1.066 118.747 119.800 0.022 0.000 2.135 39 Q HA -0.091 4.250 4.340 0.002 0.000 0.204 39 Q C 2.752 178.796 176.000 0.073 0.000 0.981 39 Q CA 1.661 57.503 55.803 0.065 0.000 0.856 39 Q CB -0.112 28.687 28.738 0.102 0.000 0.902 39 Q HN 0.542 nan 8.270 nan 0.000 0.425 40 I N 0.636 121.221 120.570 0.025 0.000 2.423 40 I HA -0.256 3.915 4.170 0.002 0.000 0.254 40 I C 1.930 178.066 176.117 0.032 0.000 1.151 40 I CA 1.436 62.742 61.300 0.009 0.000 1.421 40 I CB -0.352 37.611 38.000 -0.063 0.000 1.079 40 I HN 0.123 nan 8.210 nan 0.000 0.431 41 T N 0.019 114.592 114.554 0.032 0.000 2.802 41 T HA -0.176 4.175 4.350 0.002 0.000 0.269 41 T C 1.603 176.345 174.700 0.072 0.000 1.062 41 T CA 1.450 63.574 62.100 0.040 0.000 1.133 41 T CB -0.668 68.211 68.868 0.018 0.000 0.852 41 T HN 0.617 nan 8.240 nan 0.000 0.485 42 G N -0.023 108.849 108.800 0.120 0.000 2.920 42 G HA2 0.133 4.094 3.960 0.002 0.000 0.208 42 G HA3 0.133 4.094 3.960 0.002 0.000 0.208 42 G C 0.557 175.563 174.900 0.177 0.000 1.159 42 G CA -0.060 45.167 45.100 0.211 0.000 0.784 42 G HN 0.461 nan 8.290 nan 0.000 0.535 43 S N -0.257 115.492 115.700 0.082 0.000 2.541 43 S HA 0.387 4.858 4.470 0.002 0.000 0.283 43 S C 1.641 176.243 174.600 0.003 0.000 1.196 43 S CA 0.134 58.342 58.200 0.014 0.000 1.062 43 S CB 1.413 64.606 63.200 -0.010 0.000 1.009 43 S HN 0.296 nan 8.310 nan 0.000 0.502 44 S N 2.477 118.159 115.700 -0.031 0.000 2.528 44 S HA 0.224 4.695 4.470 0.002 0.000 0.219 44 S C 0.286 174.853 174.600 -0.056 0.000 0.985 44 S CA -0.019 58.160 58.200 -0.034 0.000 0.914 44 S CB -0.161 63.013 63.200 -0.044 0.000 0.776 44 S HN 0.770 nan 8.310 nan 0.000 0.526 45 E N -0.209 119.947 120.200 -0.074 0.000 2.349 45 E HA 0.503 4.854 4.350 0.002 0.000 0.290 45 E C -1.916 174.691 176.600 0.012 0.000 0.901 45 E CA -0.465 55.889 56.400 -0.077 0.000 0.800 45 E CB 1.585 31.119 29.700 -0.277 0.000 1.303 45 E HN 0.444 nan 8.360 nan 0.000 0.397 46 I N 4.141 124.723 120.570 0.020 0.000 2.509 46 I HA 0.369 4.540 4.170 0.002 0.000 0.293 46 I C 0.194 176.352 176.117 0.069 0.000 1.020 46 I CA -0.161 61.135 61.300 -0.006 0.000 1.088 46 I CB 1.139 38.952 38.000 -0.312 0.000 1.267 46 I HN 0.760 nan 8.210 nan 0.000 0.430 47 E N 3.800 124.074 120.200 0.123 0.000 2.603 47 E HA 0.060 4.411 4.350 0.002 0.000 0.224 47 E C -0.167 176.473 176.600 0.067 0.000 0.896 47 E CA -0.157 56.316 56.400 0.121 0.000 1.224 47 E CB 0.036 29.841 29.700 0.175 0.000 1.206 47 E HN 0.668 nan 8.360 nan 0.000 0.576 48 N N 0.781 119.502 118.700 0.034 0.000 2.279 48 N HA -0.032 4.710 4.740 0.002 0.000 0.226 48 N C -0.904 174.658 175.510 0.087 0.000 1.126 48 N CA -0.460 52.600 53.050 0.017 0.000 0.846 48 N CB -0.424 38.042 38.487 -0.035 0.000 1.050 48 N HN 0.171 nan 8.380 nan 0.000 0.502 49 Y N 2.709 123.022 120.300 0.023 0.000 2.404 49 Y HA 0.382 4.933 4.550 0.002 0.000 0.344 49 Y C -2.246 173.749 175.900 0.158 0.000 0.995 49 Y CA -2.442 55.740 58.100 0.137 0.000 1.201 49 Y CB 0.758 39.394 38.460 0.292 0.000 1.151 49 Y HN 0.043 nan 8.280 nan 0.000 0.517 50 P HA 0.205 nan 4.420 nan 0.000 0.267 50 P C 0.575 177.789 177.300 -0.144 0.000 1.205 50 P CA 1.075 64.056 63.100 -0.199 0.000 0.765 50 P CB 0.959 32.532 31.700 -0.211 0.000 0.828 51 G N 1.457 110.259 108.800 0.004 0.000 2.195 51 G HA2 -0.175 3.786 3.960 0.002 0.000 0.224 51 G HA3 -0.175 3.786 3.960 0.002 0.000 0.224 51 G C -0.225 174.763 174.900 0.147 0.000 0.990 51 G CA -0.220 44.912 45.100 0.054 0.000 0.639 51 G HN 0.542 nan 8.290 nan 0.000 0.514 52 V N 1.733 121.797 119.914 0.250 0.000 2.313 52 V HA 0.477 4.598 4.120 0.002 0.000 0.278 52 V C 1.204 177.431 176.094 0.222 0.000 1.017 52 V CA 0.363 62.841 62.300 0.297 0.000 0.823 52 V CB 1.354 33.495 31.823 0.530 0.000 1.010 52 V HN 0.493 nan 8.190 nan 0.000 0.443 53 K N 3.447 123.939 120.400 0.153 0.000 2.262 53 K HA 0.125 4.446 4.320 0.002 0.000 0.200 53 K C 0.604 177.275 176.600 0.118 0.000 1.049 53 K CA 0.609 56.965 56.287 0.114 0.000 0.979 53 K CB 0.414 32.961 32.500 0.078 0.000 0.773 53 K HN 0.520 nan 8.250 nan 0.000 0.474 54 E N 1.166 121.446 120.200 0.132 0.000 2.259 54 E HA 0.126 4.477 4.350 0.002 0.000 0.281 54 E C -1.238 175.452 176.600 0.150 0.000 1.037 54 E CA -0.331 56.143 56.400 0.124 0.000 0.854 54 E CB 1.570 31.336 29.700 0.109 0.000 1.051 54 E HN 0.045 nan 8.360 nan 0.000 0.409 55 V N 4.184 124.173 119.914 0.126 0.000 2.583 55 V HA 0.412 4.534 4.120 0.002 0.000 0.287 55 V C 0.121 176.279 176.094 0.107 0.000 1.051 55 V CA -0.259 62.116 62.300 0.126 0.000 1.010 55 V CB 1.089 32.986 31.823 0.123 0.000 0.988 55 V HN 0.424 nan 8.190 nan 0.000 0.478 56 V N 2.966 122.945 119.914 0.108 0.000 3.177 56 V HA 0.376 4.497 4.120 0.002 0.000 0.287 56 V C -0.006 176.145 176.094 0.096 0.000 1.465 56 V CA -0.327 62.039 62.300 0.111 0.000 1.020 56 V CB 3.006 34.928 31.823 0.164 0.000 1.152 56 V HN 1.063 nan 8.190 nan 0.000 0.448 57 S N 2.160 117.907 115.700 0.078 0.000 2.596 57 S HA 0.343 4.814 4.470 0.002 0.000 0.260 57 S C 1.415 176.077 174.600 0.102 0.000 1.336 57 S CA 0.410 58.645 58.200 0.060 0.000 0.993 57 S CB 1.238 64.465 63.200 0.044 0.000 0.923 57 S HN 1.542 nan 8.310 nan 0.000 0.567 58 G N 0.296 109.139 108.800 0.071 0.000 2.418 58 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 58 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 58 G C 1.226 176.201 174.900 0.125 0.000 1.158 58 G CA 0.513 45.672 45.100 0.098 0.000 0.771 58 G HN 0.532 nan 8.290 nan 0.000 0.545 59 L N 1.421 122.691 121.223 0.077 0.000 1.990 59 L HA -0.092 4.249 4.340 0.002 0.000 0.213 59 L C 2.405 179.316 176.870 0.068 0.000 1.072 59 L CA 1.858 56.731 54.840 0.055 0.000 0.755 59 L CB -1.074 41.008 42.059 0.038 0.000 0.889 59 L HN 0.177 nan 8.230 nan 0.000 0.432 60 D N -1.453 119.002 120.400 0.091 0.000 2.144 60 D HA -0.212 4.429 4.640 0.002 0.000 0.200 60 D C 2.065 178.446 176.300 0.134 0.000 0.978 60 D CA 0.835 54.892 54.000 0.096 0.000 0.833 60 D CB -0.279 40.580 40.800 0.097 0.000 0.961 60 D HN 0.289 nan 8.370 nan 0.000 0.470 61 F N 0.875 120.852 119.950 0.044 0.000 2.102 61 F HA -0.169 4.360 4.527 0.002 0.000 0.298 61 F C 1.970 177.834 175.800 0.107 0.000 1.105 61 F CA 1.157 59.203 58.000 0.076 0.000 1.239 61 F CB -0.046 38.974 39.000 0.034 0.000 0.991 61 F HN -0.183 nan 8.300 nan 0.000 0.474 62 M N 0.128 119.696 119.600 -0.053 0.000 2.476 62 M HA -0.093 4.389 4.480 0.002 0.000 0.262 62 M C 1.998 178.304 176.300 0.009 0.000 1.079 62 M CA 0.812 55.985 55.300 -0.211 0.000 1.104 62 M CB -1.214 31.275 32.600 -0.186 0.000 1.409 62 M HN 0.244 nan 8.290 nan 0.000 0.467 63 Q N 0.824 120.647 119.800 0.038 0.000 2.030 63 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 63 Q C -0.587 175.456 176.000 0.072 0.000 0.986 63 Q CA 1.887 57.716 55.803 0.044 0.000 0.843 63 Q CB -1.715 27.040 28.738 0.028 0.000 0.904 63 Q HN 0.298 nan 8.270 nan 0.000 0.420 64 P HA -0.152 nan 4.420 nan 0.000 0.221 64 P C 0.780 178.120 177.300 0.067 0.000 1.145 64 P CA 1.116 64.239 63.100 0.037 0.000 0.795 64 P CB -0.502 31.179 31.700 -0.032 0.000 0.775 65 W N 0.633 121.866 121.300 -0.110 0.000 2.363 65 W HA -0.055 4.606 4.660 0.002 0.000 0.296 65 W C 2.641 179.187 176.519 0.045 0.000 1.212 65 W CA 0.780 58.093 57.345 -0.053 0.000 1.260 65 W CB -1.435 27.972 29.460 -0.088 0.000 1.131 65 W HN 0.017 nan 8.180 nan 0.000 0.530 66 Q N 0.292 120.249 119.800 0.263 0.000 2.030 66 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 66 Q C 2.106 178.231 176.000 0.209 0.000 0.986 66 Q CA 1.716 57.655 55.803 0.227 0.000 0.843 66 Q CB -0.870 27.900 28.738 0.052 0.000 0.904 66 Q HN 0.343 nan 8.270 nan 0.000 0.420 67 E N 1.187 121.440 120.200 0.089 0.000 2.023 67 E HA -0.240 4.111 4.350 0.002 0.000 0.196 67 E C 1.929 178.544 176.600 0.026 0.000 1.003 67 E CA 1.597 58.016 56.400 0.031 0.000 0.809 67 E CB -0.093 29.602 29.700 -0.007 0.000 0.755 67 E HN 0.399 nan 8.360 nan 0.000 0.449 68 Q N -0.420 119.399 119.800 0.031 0.000 2.046 68 Q HA -0.120 4.221 4.340 0.002 0.000 0.200 68 Q C 2.393 178.447 176.000 0.089 0.000 0.975 68 Q CA 1.921 57.735 55.803 0.018 0.000 0.836 68 Q CB -0.130 28.594 28.738 -0.023 0.000 0.896 68 Q HN 0.384 nan 8.270 nan 0.000 0.428 69 C N -0.267 119.110 119.300 0.129 0.000 2.481 69 C HA 0.031 4.492 4.460 0.002 0.000 0.275 69 C C 1.748 176.699 174.990 -0.065 0.000 1.419 69 C CA 0.031 59.100 59.018 0.085 0.000 1.773 69 C CB -0.898 26.904 27.740 0.103 0.000 1.862 69 C HN 0.465 nan 8.230 nan 0.000 0.530 70 F N 0.071 120.031 119.950 0.016 0.000 2.695 70 F HA 0.204 4.732 4.527 0.002 0.000 0.303 70 F C 2.271 178.000 175.800 -0.119 0.000 1.091 70 F CA 0.126 58.112 58.000 -0.023 0.000 1.300 70 F CB -0.348 38.628 39.000 -0.041 0.000 1.071 70 F HN 0.037 nan 8.300 nan 0.000 0.578 71 R N -0.270 120.125 120.500 -0.174 0.000 2.235 71 R HA -0.044 4.297 4.340 0.002 0.000 0.213 71 R C 0.392 176.240 176.300 -0.753 0.000 1.059 71 R CA 1.104 56.855 56.100 -0.582 0.000 0.997 71 R CB -0.105 29.640 30.300 -0.925 0.000 0.884 71 R HN 0.248 nan 8.270 nan 0.000 0.462 72 F N -1.322 118.625 119.950 -0.005 0.000 2.735 72 F HA 0.358 4.886 4.527 0.002 0.000 0.304 72 F C 1.158 176.952 175.800 -0.010 0.000 1.119 72 F CA 0.236 58.223 58.000 -0.021 0.000 1.280 72 F CB 1.523 40.491 39.000 -0.053 0.000 0.994 72 F HN 0.112 nan 8.300 nan 0.000 0.520 73 G N 0.423 109.280 108.800 0.094 0.000 2.201 73 G HA2 -0.254 3.707 3.960 0.002 0.000 0.212 73 G HA3 -0.254 3.707 3.960 0.002 0.000 0.212 73 G C -0.015 174.932 174.900 0.078 0.000 0.994 73 G CA -0.508 44.642 45.100 0.084 0.000 0.644 73 G HN 0.201 nan 8.290 nan 0.000 0.508 74 L N 1.799 123.044 121.223 0.038 0.000 2.578 74 L HA 0.447 4.788 4.340 0.002 0.000 0.279 74 L C 0.681 177.621 176.870 0.117 0.000 1.227 74 L CA 0.680 55.490 54.840 -0.049 0.000 0.900 74 L CB 0.164 41.975 42.059 -0.413 0.000 1.144 74 L HN 0.303 nan 8.230 nan 0.000 0.496 75 K N 4.466 124.928 120.400 0.102 0.000 2.139 75 K HA 0.515 4.836 4.320 0.002 0.000 0.243 75 K C -0.790 175.948 176.600 0.230 0.000 0.983 75 K CA -0.739 55.649 56.287 0.168 0.000 0.890 75 K CB 1.244 33.762 32.500 0.029 0.000 1.090 75 K HN 0.792 nan 8.250 nan 0.000 0.445 76 H N -0.652 118.452 119.070 0.056 0.000 2.946 76 H HA 0.458 5.015 4.556 0.002 0.000 0.365 76 H C -1.194 173.993 175.328 -0.236 0.000 1.197 76 H CA -0.940 55.079 56.048 -0.048 0.000 1.131 76 H CB 1.746 31.574 29.762 0.110 0.000 1.849 76 H HN 0.367 nan 8.280 nan 0.000 0.555 77 E N 1.991 121.958 120.200 -0.388 0.000 2.260 77 E HA 0.158 4.510 4.350 0.002 0.000 0.266 77 E C -0.833 175.686 176.600 -0.134 0.000 0.887 77 E CA -0.658 55.487 56.400 -0.425 0.000 0.777 77 E CB 2.821 32.026 29.700 -0.825 0.000 1.205 77 E HN 0.669 nan 8.360 nan 0.000 0.414 78 M N 3.154 122.757 119.600 0.005 0.000 2.261 78 M HA 0.231 4.712 4.480 0.002 0.000 0.349 78 M C -0.873 175.473 176.300 0.076 0.000 1.305 78 M CA 0.358 55.704 55.300 0.076 0.000 1.240 78 M CB 0.165 32.824 32.600 0.099 0.000 1.394 78 M HN 0.328 nan 8.290 nan 0.000 0.438 79 T N 3.082 117.700 114.554 0.106 0.000 2.957 79 T HA 0.624 4.976 4.350 0.002 0.000 0.336 79 T C -1.495 173.296 174.700 0.151 0.000 1.462 79 T CA -0.581 61.605 62.100 0.142 0.000 1.073 79 T CB 1.310 70.302 68.868 0.207 0.000 1.319 79 T HN 0.660 nan 8.240 nan 0.000 0.485 80 A N 3.330 126.220 122.820 0.117 0.000 2.354 80 A HA 0.612 4.933 4.320 0.002 0.000 0.281 80 A C 0.212 177.852 177.584 0.094 0.000 1.174 80 A CA -0.299 51.792 52.037 0.091 0.000 0.828 80 A CB 0.037 19.071 19.000 0.058 0.000 1.099 80 A HN 0.752 nan 8.150 nan 0.000 0.516 81 V N 3.678 123.632 119.914 0.066 0.000 2.555 81 V HA 0.037 4.159 4.120 0.002 0.000 0.286 81 V C 1.448 177.548 176.094 0.011 0.000 1.044 81 V CA 0.320 62.629 62.300 0.014 0.000 1.026 81 V CB 1.129 32.894 31.823 -0.096 0.000 0.981 81 V HN 1.151 nan 8.190 nan 0.000 0.480 82 Q N 4.674 124.486 119.800 0.021 0.000 2.226 82 Q HA 0.155 4.496 4.340 0.002 0.000 0.199 82 Q C 0.971 176.972 176.000 0.002 0.000 0.945 82 Q CA 0.616 56.428 55.803 0.015 0.000 0.861 82 Q CB 0.538 29.292 28.738 0.027 0.000 0.953 82 Q HN 0.700 nan 8.270 nan 0.000 0.490 83 R N -0.248 120.252 120.500 -0.000 0.000 2.604 83 R HA 0.456 4.797 4.340 0.002 0.000 0.270 83 R C -2.018 174.278 176.300 -0.008 0.000 1.052 83 R CA -0.492 55.606 56.100 -0.002 0.000 0.902 83 R CB 2.330 32.636 30.300 0.011 0.000 1.233 83 R HN 0.023 nan 8.270 nan 0.000 0.455 84 V N 3.148 123.058 119.914 -0.006 0.000 2.417 84 V HA 0.487 4.609 4.120 0.002 0.000 0.291 84 V C -0.412 175.732 176.094 0.083 0.000 1.024 84 V CA -0.447 61.869 62.300 0.026 0.000 0.861 84 V CB 1.559 33.368 31.823 -0.025 0.000 0.985 84 V HN 0.906 nan 8.190 nan 0.000 0.436 85 S N 4.145 119.920 115.700 0.126 0.000 2.570 85 S HA 0.736 5.207 4.470 0.002 0.000 0.286 85 S C -0.880 173.760 174.600 0.066 0.000 1.099 85 S CA -1.028 57.225 58.200 0.088 0.000 0.913 85 S CB 2.296 65.512 63.200 0.027 0.000 1.085 85 S HN 0.388 nan 8.310 nan 0.000 0.480 86 K N 1.219 121.575 120.400 -0.072 0.000 2.205 86 K HA 0.424 4.745 4.320 0.002 0.000 0.279 86 K C -0.820 175.579 176.600 -0.334 0.000 1.027 86 K CA -0.241 55.829 56.287 -0.361 0.000 0.932 86 K CB 0.960 33.263 32.500 -0.329 0.000 1.032 86 K HN 0.865 nan 8.250 nan 0.000 0.466 87 K N 4.299 124.390 120.400 -0.515 0.000 2.687 87 K HA 0.192 4.513 4.320 0.002 0.000 0.249 87 K C -0.987 175.247 176.600 -0.609 0.000 0.994 87 K CA -0.354 55.649 56.287 -0.473 0.000 0.913 87 K CB 0.508 32.774 32.500 -0.390 0.000 1.202 87 K HN 0.665 nan 8.250 nan 0.000 0.460 88 D N 1.398 121.604 120.400 -0.324 0.000 3.935 88 D HA -0.214 4.427 4.640 0.002 0.000 0.149 88 D C -0.064 176.094 176.300 -0.236 0.000 0.932 88 D CA 1.267 55.142 54.000 -0.208 0.000 1.083 88 D CB -1.007 39.730 40.800 -0.104 0.000 0.549 88 D HN 0.465 nan 8.370 nan 0.000 0.577 89 S N 1.096 116.714 115.700 -0.136 0.000 2.583 89 S HA 0.088 4.559 4.470 0.002 0.000 0.239 89 S C 0.237 174.803 174.600 -0.057 0.000 0.966 89 S CA -0.069 58.091 58.200 -0.067 0.000 0.973 89 S CB -0.314 62.925 63.200 0.064 0.000 0.794 89 S HN 0.442 nan 8.310 nan 0.000 0.463 90 H N -1.851 117.103 119.070 -0.193 0.000 3.048 90 H HA 0.590 5.147 4.556 0.002 0.000 0.296 90 H C -1.554 173.482 175.328 -0.485 0.000 1.508 90 H CA -0.900 55.047 56.048 -0.168 0.000 1.250 90 H CB 0.440 30.221 29.762 0.032 0.000 1.896 90 H HN 0.033 nan 8.280 nan 0.000 0.604 91 F N -0.178 119.892 119.950 0.200 0.000 2.546 91 F HA 0.487 5.015 4.527 0.002 0.000 0.320 91 F C -0.279 175.650 175.800 0.215 0.000 1.076 91 F CA -0.996 57.066 58.000 0.105 0.000 0.928 91 F CB 2.463 41.496 39.000 0.055 0.000 1.189 91 F HN 0.209 nan 8.300 nan 0.000 0.465 92 V N 4.057 124.141 119.914 0.283 0.000 2.409 92 V HA 0.433 4.555 4.120 0.002 0.000 0.291 92 V C -0.478 175.718 176.094 0.171 0.000 1.020 92 V CA -0.621 61.813 62.300 0.223 0.000 0.848 92 V CB 1.610 33.518 31.823 0.141 0.000 0.990 92 V HN 0.488 nan 8.190 nan 0.000 0.430 93 I N 6.042 126.712 120.570 0.167 0.000 2.328 93 I HA 0.371 4.542 4.170 0.002 0.000 0.287 93 I C -0.436 175.781 176.117 0.167 0.000 1.012 93 I CA -0.283 61.059 61.300 0.070 0.000 1.195 93 I CB 1.509 39.413 38.000 -0.160 0.000 1.350 93 I HN 0.446 nan 8.210 nan 0.000 0.464 94 L N 7.567 128.848 121.223 0.096 0.000 2.257 94 L HA 0.771 5.112 4.340 0.002 0.000 0.290 94 L C 0.335 177.278 176.870 0.122 0.000 1.044 94 L CA -0.022 54.883 54.840 0.108 0.000 0.810 94 L CB 0.691 42.786 42.059 0.060 0.000 1.193 94 L HN 0.672 nan 8.230 nan 0.000 0.425 95 A N 3.711 126.657 122.820 0.209 0.000 2.351 95 A HA 0.261 4.582 4.320 0.002 0.000 0.257 95 A C 0.996 178.655 177.584 0.125 0.000 1.087 95 A CA -0.177 51.992 52.037 0.219 0.000 0.798 95 A CB 0.313 19.536 19.000 0.371 0.000 1.033 95 A HN 0.899 nan 8.150 nan 0.000 0.488 96 E N 0.366 120.628 120.200 0.103 0.000 2.209 96 E HA -0.195 4.156 4.350 0.002 0.000 0.196 96 E C 0.756 177.392 176.600 0.059 0.000 0.993 96 E CA 1.665 58.105 56.400 0.067 0.000 0.819 96 E CB 0.088 29.821 29.700 0.055 0.000 0.745 96 E HN 0.771 nan 8.360 nan 0.000 0.477 97 D N -1.837 118.607 120.400 0.073 0.000 2.336 97 D HA 0.066 4.707 4.640 0.002 0.000 0.228 97 D C 1.177 177.502 176.300 0.042 0.000 1.120 97 D CA 0.647 54.679 54.000 0.054 0.000 0.839 97 D CB 0.221 41.056 40.800 0.058 0.000 0.932 97 D HN 0.262 nan 8.370 nan 0.000 0.509 98 G N 0.281 109.108 108.800 0.044 0.000 2.241 98 G HA2 -0.284 3.677 3.960 0.002 0.000 0.244 98 G HA3 -0.284 3.677 3.960 0.002 0.000 0.244 98 G C 0.405 175.302 174.900 -0.004 0.000 0.998 98 G CA -0.023 45.089 45.100 0.021 0.000 0.621 98 G HN 0.406 nan 8.290 nan 0.000 0.519 99 K N 1.323 121.717 120.400 -0.010 0.000 2.469 99 K HA 0.425 4.746 4.320 0.002 0.000 0.274 99 K C -0.225 176.266 176.600 -0.181 0.000 0.983 99 K CA 0.625 56.830 56.287 -0.137 0.000 0.974 99 K CB 0.489 32.916 32.500 -0.123 0.000 0.913 99 K HN 0.189 nan 8.250 nan 0.000 0.493 100 T N 3.357 117.690 114.554 -0.368 0.000 2.863 100 T HA 0.640 4.991 4.350 0.002 0.000 0.285 100 T C -1.243 173.190 174.700 -0.445 0.000 1.009 100 T CA -0.479 61.493 62.100 -0.213 0.000 0.989 100 T CB 0.360 69.180 68.868 -0.079 0.000 1.004 100 T HN 0.295 nan 8.240 nan 0.000 0.455 101 F N 1.270 121.285 119.950 0.109 0.000 2.578 101 F HA 0.509 5.037 4.527 0.002 0.000 0.311 101 F C 0.406 176.285 175.800 0.132 0.000 1.094 101 F CA -1.080 57.007 58.000 0.145 0.000 0.923 101 F CB 1.761 40.920 39.000 0.265 0.000 1.230 101 F HN 0.387 nan 8.300 nan 0.000 0.450 102 E N 1.310 121.690 120.200 0.301 0.000 2.202 102 E HA 0.841 5.193 4.350 0.002 0.000 0.272 102 E C -1.057 175.694 176.600 0.252 0.000 0.951 102 E CA -1.199 55.343 56.400 0.236 0.000 0.813 102 E CB 2.428 32.158 29.700 0.049 0.000 1.151 102 E HN 0.678 nan 8.360 nan 0.000 0.398 103 A N 1.679 124.679 122.820 0.300 0.000 2.549 103 A HA 0.307 4.629 4.320 0.002 0.000 0.297 103 A C 0.207 178.021 177.584 0.384 0.000 1.061 103 A CA -0.724 51.488 52.037 0.291 0.000 0.690 103 A CB 1.320 20.472 19.000 0.254 0.000 1.287 103 A HN 0.594 nan 8.150 nan 0.000 0.402 104 K N 0.427 121.027 120.400 0.333 0.000 2.062 104 K HA 0.010 4.331 4.320 0.002 0.000 0.205 104 K C 0.765 177.687 176.600 0.536 0.000 1.051 104 K CA 1.752 58.281 56.287 0.402 0.000 0.941 104 K CB -0.129 32.562 32.500 0.318 0.000 0.719 104 K HN 0.805 nan 8.250 nan 0.000 0.440 105 S N -0.155 115.777 115.700 0.386 0.000 2.632 105 S HA 0.629 5.100 4.470 0.002 0.000 0.289 105 S C -0.627 173.948 174.600 -0.041 0.000 1.115 105 S CA -0.987 57.350 58.200 0.228 0.000 0.889 105 S CB 2.451 65.843 63.200 0.321 0.000 1.116 105 S HN -0.122 nan 8.310 nan 0.000 0.486 106 V N 1.445 121.177 119.914 -0.303 0.000 2.733 106 V HA 0.475 4.597 4.120 0.002 0.000 0.306 106 V C -1.074 174.949 176.094 -0.118 0.000 1.084 106 V CA -0.608 61.503 62.300 -0.314 0.000 0.905 106 V CB 1.753 33.176 31.823 -0.665 0.000 1.010 106 V HN 0.935 nan 8.190 nan 0.000 0.424 107 I N 5.293 125.850 120.570 -0.022 0.000 2.330 107 I HA 0.414 4.585 4.170 0.002 0.000 0.289 107 I C -0.480 175.629 176.117 -0.013 0.000 1.001 107 I CA -0.542 60.778 61.300 0.032 0.000 1.193 107 I CB 1.473 39.499 38.000 0.044 0.000 1.345 107 I HN 0.362 nan 8.210 nan 0.000 0.461 108 I N 6.102 126.658 120.570 -0.023 0.000 2.337 108 I HA 0.241 4.412 4.170 0.002 0.000 0.291 108 I C 0.814 176.937 176.117 0.010 0.000 1.046 108 I CA 0.185 61.470 61.300 -0.025 0.000 1.324 108 I CB 0.936 38.910 38.000 -0.043 0.000 1.409 108 I HN 0.662 nan 8.210 nan 0.000 0.494 109 A N 4.102 126.934 122.820 0.021 0.000 2.795 109 A HA 0.262 4.583 4.320 0.002 0.000 0.282 109 A C 1.076 178.683 177.584 0.038 0.000 0.964 109 A CA -0.273 51.786 52.037 0.038 0.000 1.045 109 A CB -0.344 18.686 19.000 0.050 0.000 1.174 109 A HN 0.708 nan 8.150 nan 0.000 0.493 110 T N -3.161 111.410 114.554 0.027 0.000 3.148 110 T HA 0.414 4.765 4.350 0.002 0.000 0.253 110 T C 1.408 176.125 174.700 0.028 0.000 1.134 110 T CA 0.953 63.067 62.100 0.023 0.000 1.051 110 T CB -0.300 68.572 68.868 0.007 0.000 0.959 110 T HN 1.871 nan 8.240 nan 0.000 0.525 111 G N 0.646 109.472 108.800 0.044 0.000 2.574 111 G HA2 0.215 4.176 3.960 0.002 0.000 0.282 111 G HA3 0.215 4.176 3.960 0.002 0.000 0.282 111 G C 0.115 175.054 174.900 0.065 0.000 1.257 111 G CA -0.208 44.932 45.100 0.067 0.000 0.956 111 G HN 1.375 nan 8.290 nan 0.000 0.560 112 G N -2.198 106.647 108.800 0.075 0.000 2.749 112 G HA2 0.941 4.903 3.960 0.002 0.000 0.300 112 G HA3 0.941 4.903 3.960 0.002 0.000 0.300 112 G C -0.660 174.164 174.900 -0.127 0.000 1.352 112 G CA 0.827 45.888 45.100 -0.065 0.000 0.789 112 G HN 2.240 nan 8.290 nan 0.000 0.509 113 S N 0.327 115.774 115.700 -0.421 0.000 2.566 113 S HA 0.724 5.195 4.470 0.002 0.000 0.273 113 S C -3.243 171.178 174.600 -0.299 0.000 1.157 113 S CA -1.132 56.930 58.200 -0.229 0.000 0.938 113 S CB 2.702 65.802 63.200 -0.166 0.000 1.087 113 S HN 0.633 nan 8.310 nan 0.000 0.474 114 P HA 0.239 nan 4.420 nan 0.000 0.272 114 P C -0.892 176.439 177.300 0.051 0.000 1.230 114 P CA -0.426 62.774 63.100 0.167 0.000 0.788 114 P CB 0.531 32.436 31.700 0.342 0.000 0.949 115 K N 2.017 122.457 120.400 0.068 0.000 2.270 115 K HA 0.248 4.570 4.320 0.002 0.000 0.276 115 K C 0.809 177.449 176.600 0.067 0.000 1.023 115 K CA -0.263 56.045 56.287 0.035 0.000 0.955 115 K CB 0.755 33.283 32.500 0.047 0.000 0.975 115 K HN 0.364 nan 8.250 nan 0.000 0.471 116 R N 0.292 120.798 120.500 0.010 0.000 2.596 116 R HA 0.145 4.487 4.340 0.002 0.000 0.267 116 R C 1.242 177.572 176.300 0.049 0.000 1.026 116 R CA -0.293 55.820 56.100 0.022 0.000 1.087 116 R CB 1.182 31.413 30.300 -0.116 0.000 1.132 116 R HN 0.795 nan 8.270 nan 0.000 0.531 117 T N -3.104 111.500 114.554 0.084 0.000 3.034 117 T HA 0.138 4.490 4.350 0.002 0.000 0.248 117 T C 1.351 176.094 174.700 0.071 0.000 1.040 117 T CA 0.509 62.663 62.100 0.089 0.000 1.107 117 T CB 0.328 69.273 68.868 0.129 0.000 0.932 117 T HN 0.825 nan 8.240 nan 0.000 0.474 118 G N 1.835 110.674 108.800 0.066 0.000 2.148 118 G HA2 -0.222 3.739 3.960 0.002 0.000 0.254 118 G HA3 -0.222 3.739 3.960 0.002 0.000 0.254 118 G C 0.069 175.014 174.900 0.075 0.000 0.981 118 G CA 0.110 45.242 45.100 0.053 0.000 0.670 118 G HN 0.699 nan 8.290 nan 0.000 0.528 119 I N 0.956 121.594 120.570 0.113 0.000 2.662 119 I HA 0.109 4.280 4.170 0.002 0.000 0.285 119 I C 1.154 177.337 176.117 0.110 0.000 1.161 119 I CA -0.087 61.283 61.300 0.117 0.000 1.415 119 I CB 0.588 38.688 38.000 0.167 0.000 1.385 119 I HN 0.216 nan 8.210 nan 0.000 0.552 120 K N 5.676 126.123 120.400 0.079 0.000 2.547 120 K HA -0.061 4.260 4.320 0.002 0.000 0.275 120 K C 1.068 177.741 176.600 0.121 0.000 1.001 120 K CA 1.431 57.765 56.287 0.077 0.000 1.111 120 K CB -0.075 32.458 32.500 0.056 0.000 0.832 120 K HN 0.880 nan 8.250 nan 0.000 0.485 121 G N 2.667 111.551 108.800 0.139 0.000 2.213 121 G HA2 -0.321 3.640 3.960 0.002 0.000 0.236 121 G HA3 -0.321 3.640 3.960 0.002 0.000 0.236 121 G C 0.878 175.955 174.900 0.295 0.000 0.991 121 G CA 0.448 45.700 45.100 0.252 0.000 0.629 121 G HN 0.745 nan 8.290 nan 0.000 0.517 122 E N 0.663 121.001 120.200 0.230 0.000 2.077 122 E HA -0.072 4.279 4.350 0.002 0.000 0.193 122 E C 2.468 179.242 176.600 0.289 0.000 0.989 122 E CA 1.628 58.198 56.400 0.283 0.000 0.800 122 E CB -0.123 29.720 29.700 0.238 0.000 0.746 122 E HN 0.529 nan 8.360 nan 0.000 0.452 123 S N 0.487 116.266 115.700 0.132 0.000 2.362 123 S HA -0.144 4.328 4.470 0.002 0.000 0.221 123 S C 1.822 176.443 174.600 0.034 0.000 1.032 123 S CA 0.919 59.158 58.200 0.065 0.000 0.973 123 S CB -0.252 62.929 63.200 -0.032 0.000 0.849 123 S HN 0.323 nan 8.310 nan 0.000 0.465 124 E N 0.081 120.226 120.200 -0.092 0.000 2.130 124 E HA -0.200 4.151 4.350 0.002 0.000 0.196 124 E C 0.839 177.124 176.600 -0.524 0.000 0.998 124 E CA 1.286 57.462 56.400 -0.373 0.000 0.806 124 E CB -0.075 29.266 29.700 -0.598 0.000 0.738 124 E HN 0.703 nan 8.360 nan 0.000 0.459 125 Y N -1.548 118.820 120.300 0.113 0.000 2.467 125 Y HA 0.091 4.642 4.550 0.002 0.000 0.250 125 Y C 0.397 176.348 175.900 0.085 0.000 1.155 125 Y CA -0.875 57.273 58.100 0.081 0.000 1.249 125 Y CB 0.259 38.749 38.460 0.050 0.000 1.146 125 Y HN 0.133 nan 8.280 nan 0.000 0.524 126 W N 2.507 123.839 121.300 0.053 0.000 2.520 126 W HA 0.144 4.805 4.660 0.002 0.000 0.337 126 W C 0.901 177.420 176.519 0.001 0.000 1.406 126 W CA 1.935 59.287 57.345 0.011 0.000 1.318 126 W CB 0.115 29.566 29.460 -0.015 0.000 1.338 126 W HN 0.513 nan 8.180 nan 0.000 0.570 127 G N 4.338 112.822 108.800 -0.527 0.000 2.162 127 G HA2 -0.350 3.611 3.960 0.002 0.000 0.260 127 G HA3 -0.350 3.611 3.960 0.002 0.000 0.260 127 G C 0.482 175.307 174.900 -0.125 0.000 0.976 127 G CA 0.551 45.475 45.100 -0.293 0.000 0.655 127 G HN 0.548 nan 8.290 nan 0.000 0.533 128 K N -0.486 119.878 120.400 -0.059 0.000 3.167 128 K HA 0.522 4.844 4.320 0.002 0.000 0.208 128 K C 1.340 177.952 176.600 0.020 0.000 1.159 128 K CA 0.137 56.434 56.287 0.017 0.000 1.018 128 K CB 0.747 33.320 32.500 0.123 0.000 0.927 128 K HN 1.094 nan 8.250 nan 0.000 0.476 129 G N -0.178 108.584 108.800 -0.064 0.000 2.278 129 G HA2 -0.222 3.739 3.960 0.002 0.000 0.210 129 G HA3 -0.222 3.739 3.960 0.002 0.000 0.210 129 G C -0.000 174.756 174.900 -0.240 0.000 1.000 129 G CA -0.475 44.564 45.100 -0.103 0.000 0.635 129 G HN 0.155 nan 8.290 nan 0.000 0.495 130 V N 1.700 121.475 119.914 -0.232 0.000 2.383 130 V HA 0.754 4.875 4.120 0.002 0.000 0.275 130 V C 0.385 176.055 176.094 -0.706 0.000 1.036 130 V CA 0.465 62.541 62.300 -0.373 0.000 0.889 130 V CB 1.298 33.030 31.823 -0.152 0.000 0.985 130 V HN 0.585 nan 8.190 nan 0.000 0.459 131 S N 2.925 118.128 115.700 -0.827 0.000 2.618 131 S HA 0.578 5.050 4.470 0.002 0.000 0.277 131 S C 0.180 174.400 174.600 -0.633 0.000 1.138 131 S CA -0.208 57.529 58.200 -0.772 0.000 0.844 131 S CB 2.430 65.233 63.200 -0.661 0.000 1.127 131 S HN 0.684 nan 8.310 nan 0.000 0.474 132 T N 0.940 115.265 114.554 -0.381 0.000 3.170 132 T HA 0.305 4.656 4.350 0.002 0.000 0.288 132 T C -0.763 173.968 174.700 0.052 0.000 0.992 132 T CA 0.024 61.977 62.100 -0.246 0.000 0.909 132 T CB -0.207 68.605 68.868 -0.093 0.000 1.133 132 T HN 0.558 nan 8.240 nan 0.000 0.530 133 C N 1.849 121.262 119.300 0.188 0.000 2.789 133 C HA 0.759 5.220 4.460 0.002 0.000 0.324 133 C C 1.747 176.995 174.990 0.429 0.000 1.042 133 C CA -0.532 58.659 59.018 0.288 0.000 1.396 133 C CB -0.605 27.224 27.740 0.149 0.000 1.870 133 C HN 0.529 nan 8.230 nan 0.000 0.470 134 A N 3.454 126.463 122.820 0.316 0.000 1.902 134 A HA -0.068 4.254 4.320 0.002 0.000 0.217 134 A C 2.139 179.789 177.584 0.110 0.000 1.181 134 A CA 2.707 54.773 52.037 0.048 0.000 0.623 134 A CB -0.829 18.083 19.000 -0.146 0.000 0.818 134 A HN 0.796 nan 8.150 nan 0.000 0.443 135 T N -0.318 114.178 114.554 -0.097 0.000 2.635 135 T HA -0.244 4.107 4.350 0.002 0.000 0.267 135 T C 1.959 176.692 174.700 0.055 0.000 1.040 135 T CA 1.868 63.928 62.100 -0.067 0.000 1.156 135 T CB -0.768 68.008 68.868 -0.152 0.000 0.863 135 T HN 0.640 nan 8.240 nan 0.000 0.430 136 C N 1.359 120.716 119.300 0.094 0.000 2.432 136 C HA -0.033 4.428 4.460 0.002 0.000 0.277 136 C C 2.227 177.307 174.990 0.149 0.000 1.249 136 C CA 0.454 59.538 59.018 0.111 0.000 1.725 136 C CB -0.735 27.083 27.740 0.131 0.000 2.028 136 C HN 0.584 nan 8.230 nan 0.000 0.477 137 D N -0.558 120.039 120.400 0.329 0.000 2.479 137 D HA 0.121 4.762 4.640 0.002 0.000 0.216 137 D C 2.115 178.732 176.300 0.529 0.000 1.110 137 D CA 0.855 55.180 54.000 0.542 0.000 0.841 137 D CB -0.607 40.567 40.800 0.623 0.000 1.040 137 D HN 0.469 nan 8.370 nan 0.000 0.505 138 G N 0.987 110.074 108.800 0.479 0.000 2.476 138 G HA2 -0.321 3.640 3.960 0.002 0.000 0.218 138 G HA3 -0.321 3.640 3.960 0.002 0.000 0.218 138 G C 1.381 176.384 174.900 0.171 0.000 1.164 138 G CA 0.397 45.736 45.100 0.397 0.000 0.768 138 G HN 0.202 nan 8.290 nan 0.000 0.560 139 F N 0.947 120.800 119.950 -0.162 0.000 2.250 139 F HA 0.015 4.543 4.527 0.001 0.000 0.301 139 F C 2.274 177.885 175.800 -0.315 0.000 1.077 139 F CA 0.983 58.821 58.000 -0.269 0.000 1.348 139 F CB -0.236 38.570 39.000 -0.323 0.000 1.040 139 F HN 0.188 nan 8.300 nan 0.000 0.509 140 F N -1.882 117.942 119.950 -0.209 0.000 2.307 140 F HA -0.252 4.277 4.527 0.003 0.000 0.301 140 F C 1.081 176.481 175.800 -0.666 0.000 1.076 140 F CA 0.884 58.549 58.000 -0.558 0.000 1.383 140 F CB -0.721 37.760 39.000 -0.866 0.000 1.055 140 F HN -0.015 nan 8.300 nan 0.000 0.526 141 Y N -0.820 119.561 120.300 0.135 0.000 2.720 141 Y HA 0.217 4.768 4.550 0.002 0.000 0.268 141 Y C 1.628 177.492 175.900 -0.059 0.000 1.142 141 Y CA -0.803 57.341 58.100 0.074 0.000 1.193 141 Y CB -0.327 38.235 38.460 0.169 0.000 1.176 141 Y HN -0.122 nan 8.280 nan 0.000 0.542 142 K N 1.394 121.695 120.400 -0.166 0.000 2.023 142 K HA -0.277 4.045 4.320 0.002 0.000 0.227 142 K C 0.450 176.942 176.600 -0.180 0.000 1.054 142 K CA 2.195 58.267 56.287 -0.359 0.000 0.977 142 K CB -0.110 31.983 32.500 -0.677 0.000 0.733 142 K HN 0.337 nan 8.250 nan 0.000 0.451 143 N N 0.836 119.471 118.700 -0.109 0.000 2.328 143 N HA 0.091 4.832 4.740 0.002 0.000 0.247 143 N C -0.732 174.770 175.510 -0.012 0.000 1.165 143 N CA 0.151 53.160 53.050 -0.067 0.000 0.873 143 N CB 0.930 39.377 38.487 -0.066 0.000 1.125 143 N HN 0.208 nan 8.380 nan 0.000 0.513 144 K N 0.560 120.979 120.400 0.033 0.000 2.245 144 K HA 0.370 4.691 4.320 0.002 0.000 0.234 144 K C 0.096 176.736 176.600 0.066 0.000 1.021 144 K CA -0.583 55.752 56.287 0.079 0.000 0.898 144 K CB 1.684 34.287 32.500 0.171 0.000 1.163 144 K HN 0.053 nan 8.250 nan 0.000 0.459 145 E N 0.641 120.882 120.200 0.069 0.000 2.283 145 E HA 0.440 4.791 4.350 0.002 0.000 0.271 145 E C -0.947 175.705 176.600 0.087 0.000 1.031 145 E CA -0.785 55.653 56.400 0.063 0.000 0.868 145 E CB 1.864 31.633 29.700 0.116 0.000 1.094 145 E HN 0.033 nan 8.360 nan 0.000 0.401 146 V N 0.689 120.671 119.914 0.113 0.000 3.048 146 V HA 0.530 4.651 4.120 0.002 0.000 0.303 146 V C -1.271 174.990 176.094 0.279 0.000 1.214 146 V CA -0.731 61.662 62.300 0.156 0.000 0.984 146 V CB 2.164 34.090 31.823 0.171 0.000 1.054 146 V HN 0.817 nan 8.190 nan 0.000 0.430 147 A N 3.313 126.326 122.820 0.321 0.000 2.337 147 A HA 0.933 5.254 4.320 0.002 0.000 0.329 147 A C -1.148 176.723 177.584 0.478 0.000 1.146 147 A CA -0.551 51.710 52.037 0.374 0.000 0.800 147 A CB 1.707 20.841 19.000 0.224 0.000 1.220 147 A HN 0.817 nan 8.150 nan 0.000 0.472 148 V N 3.027 123.173 119.914 0.387 0.000 2.531 148 V HA 0.393 4.514 4.120 0.002 0.000 0.301 148 V C -0.433 175.867 176.094 0.343 0.000 1.034 148 V CA -0.447 62.065 62.300 0.354 0.000 0.865 148 V CB 1.613 33.612 31.823 0.294 0.000 0.995 148 V HN 0.838 nan 8.190 nan 0.000 0.424 149 L N 4.384 125.780 121.223 0.289 0.000 2.295 149 L HA 0.948 5.289 4.340 0.002 0.000 0.285 149 L C 0.358 177.363 176.870 0.224 0.000 1.035 149 L CA 0.360 55.365 54.840 0.275 0.000 0.806 149 L CB 1.359 43.582 42.059 0.273 0.000 1.214 149 L HN 0.933 nan 8.230 nan 0.000 0.426 150 G N 2.091 111.035 108.800 0.240 0.000 2.350 150 G HA2 0.269 4.230 3.960 0.002 0.000 0.304 150 G HA3 0.269 4.230 3.960 0.002 0.000 0.304 150 G C -0.243 174.687 174.900 0.050 0.000 1.421 150 G CA -0.144 45.070 45.100 0.190 0.000 0.934 150 G HN 0.758 nan 8.290 nan 0.000 0.632 151 G N -1.042 107.688 108.800 -0.116 0.000 2.958 151 G HA2 0.602 4.564 3.960 0.002 0.000 0.225 151 G HA3 0.602 4.564 3.960 0.002 0.000 0.225 151 G C 0.875 175.777 174.900 0.005 0.000 1.036 151 G CA 1.284 46.107 45.100 -0.461 0.000 0.880 151 G HN 1.370 nan 8.290 nan 0.000 0.557 152 G N 0.160 108.988 108.800 0.047 0.000 2.553 152 G HA2 0.286 4.247 3.960 0.002 0.000 0.278 152 G HA3 0.286 4.247 3.960 0.002 0.000 0.278 152 G C 0.475 175.401 174.900 0.044 0.000 1.349 152 G CA 0.044 45.183 45.100 0.064 0.000 1.037 152 G HN -0.005 nan 8.290 nan 0.000 0.508 153 D N -1.025 119.382 120.400 0.013 0.000 2.144 153 D HA -0.161 4.480 4.640 0.002 0.000 0.199 153 D C 2.520 178.761 176.300 -0.098 0.000 0.984 153 D CA 1.889 55.870 54.000 -0.033 0.000 0.834 153 D CB -0.134 40.648 40.800 -0.030 0.000 0.955 153 D HN 0.430 nan 8.370 nan 0.000 0.465 154 T N 0.203 114.684 114.554 -0.121 0.000 2.821 154 T HA -0.045 4.306 4.350 0.002 0.000 0.267 154 T C 2.041 176.478 174.700 -0.437 0.000 1.046 154 T CA 1.585 63.529 62.100 -0.259 0.000 1.139 154 T CB -0.054 68.680 68.868 -0.223 0.000 0.871 154 T HN 0.071 nan 8.240 nan 0.000 0.454 155 A N 0.545 123.244 122.820 -0.201 0.000 1.933 155 A HA 0.075 4.396 4.320 0.002 0.000 0.218 155 A C 2.594 180.088 177.584 -0.149 0.000 1.175 155 A CA 1.795 53.775 52.037 -0.097 0.000 0.628 155 A CB -0.911 18.186 19.000 0.161 0.000 0.814 155 A HN 0.466 nan 8.150 nan 0.000 0.444 156 V N -0.149 119.686 119.914 -0.130 0.000 2.323 156 V HA -0.217 3.904 4.120 0.002 0.000 0.244 156 V C 2.345 178.352 176.094 -0.146 0.000 1.041 156 V CA 2.085 64.299 62.300 -0.143 0.000 1.025 156 V CB -0.862 30.870 31.823 -0.152 0.000 0.656 156 V HN 0.625 nan 8.190 nan 0.000 0.451 157 E N -0.112 119.990 120.200 -0.163 0.000 2.118 157 E HA -0.233 4.118 4.350 0.002 0.000 0.195 157 E C 2.231 178.728 176.600 -0.172 0.000 0.992 157 E CA 1.354 57.665 56.400 -0.148 0.000 0.804 157 E CB -0.079 29.526 29.700 -0.159 0.000 0.741 157 E HN 0.537 nan 8.360 nan 0.000 0.458 158 E N -0.026 119.972 120.200 -0.337 0.000 2.216 158 E HA -0.045 4.306 4.350 0.002 0.000 0.192 158 E C 1.884 178.404 176.600 -0.133 0.000 0.988 158 E CA 0.746 56.934 56.400 -0.352 0.000 0.834 158 E CB -0.041 29.088 29.700 -0.952 0.000 0.772 158 E HN 0.243 nan 8.360 nan 0.000 0.479 159 A N 1.985 124.727 122.820 -0.130 0.000 1.929 159 A HA -0.089 4.233 4.320 0.002 0.000 0.216 159 A C 2.264 179.800 177.584 -0.080 0.000 1.176 159 A CA 0.989 52.975 52.037 -0.085 0.000 0.628 159 A CB -0.624 18.311 19.000 -0.107 0.000 0.816 159 A HN 0.329 nan 8.150 nan 0.000 0.444 160 I N -2.740 117.791 120.570 -0.064 0.000 2.179 160 I HA -0.251 3.921 4.170 0.002 0.000 0.242 160 I C 2.471 178.560 176.117 -0.046 0.000 1.088 160 I CA 2.331 63.604 61.300 -0.045 0.000 1.357 160 I CB -1.274 36.714 38.000 -0.021 0.000 1.051 160 I HN 0.373 nan 8.210 nan 0.000 0.409 161 Y N 2.387 122.612 120.300 -0.124 0.000 2.114 161 Y HA -0.241 4.309 4.550 0.001 0.000 0.282 161 Y C 2.392 178.225 175.900 -0.111 0.000 1.165 161 Y CA 2.036 60.066 58.100 -0.116 0.000 1.148 161 Y CB -0.449 37.927 38.460 -0.140 0.000 0.972 161 Y HN 0.071 nan 8.280 nan 0.000 0.504 162 L N -0.277 120.833 121.223 -0.188 0.000 2.217 162 L HA -0.106 4.235 4.340 0.002 0.000 0.211 162 L C 2.708 179.451 176.870 -0.212 0.000 1.107 162 L CA 0.846 55.546 54.840 -0.233 0.000 0.783 162 L CB -0.754 41.216 42.059 -0.148 0.000 0.919 162 L HN 0.358 nan 8.230 nan 0.000 0.442 163 A N -0.261 122.457 122.820 -0.171 0.000 2.067 163 A HA -0.209 4.113 4.320 0.002 0.000 0.219 163 A C 2.052 179.543 177.584 -0.155 0.000 1.158 163 A CA 1.536 53.489 52.037 -0.140 0.000 0.661 163 A CB -0.671 18.264 19.000 -0.108 0.000 0.801 163 A HN 0.541 nan 8.150 nan 0.000 0.452 164 N N -0.638 117.935 118.700 -0.211 0.000 2.412 164 N HA 0.067 4.808 4.740 0.002 0.000 0.184 164 N C 1.209 176.597 175.510 -0.203 0.000 1.101 164 N CA 0.594 53.526 53.050 -0.197 0.000 0.881 164 N CB 0.056 38.416 38.487 -0.213 0.000 0.969 164 N HN 0.536 nan 8.380 nan 0.000 0.459 165 I N -0.323 120.104 120.570 -0.239 0.000 3.718 165 I HA 0.135 4.306 4.170 0.002 0.000 0.297 165 I C 0.312 176.329 176.117 -0.166 0.000 1.220 165 I CA -0.012 61.161 61.300 -0.211 0.000 1.381 165 I CB 0.593 38.451 38.000 -0.236 0.000 1.238 165 I HN 0.038 nan 8.210 nan 0.000 0.448 166 C N 1.224 120.449 119.300 -0.126 0.000 2.365 166 C HA 0.211 4.672 4.460 0.002 0.000 0.349 166 C C 2.035 176.977 174.990 -0.080 0.000 1.191 166 C CA -0.712 58.264 59.018 -0.071 0.000 2.114 166 C CB 1.890 29.618 27.740 -0.020 0.000 2.367 166 C HN 0.316 nan 8.230 nan 0.000 0.530 167 K N 0.508 120.871 120.400 -0.062 0.000 2.103 167 K HA -0.106 4.215 4.320 0.002 0.000 0.207 167 K C 0.509 177.053 176.600 -0.094 0.000 1.048 167 K CA 1.573 57.821 56.287 -0.066 0.000 0.930 167 K CB 0.052 32.526 32.500 -0.043 0.000 0.716 167 K HN 0.674 nan 8.250 nan 0.000 0.444 168 K N -0.506 119.821 120.400 -0.122 0.000 2.572 168 K HA 0.213 4.534 4.320 0.002 0.000 0.263 168 K C -1.962 174.486 176.600 -0.252 0.000 0.932 168 K CA -0.588 55.570 56.287 -0.216 0.000 0.838 168 K CB 2.199 34.527 32.500 -0.287 0.000 1.366 168 K HN -0.219 nan 8.250 nan 0.000 0.425 169 V N 4.214 123.951 119.914 -0.294 0.000 2.443 169 V HA 0.367 4.488 4.120 0.002 0.000 0.293 169 V C -1.310 174.603 176.094 -0.301 0.000 1.021 169 V CA -0.771 61.395 62.300 -0.223 0.000 0.848 169 V CB 1.176 32.928 31.823 -0.117 0.000 0.998 169 V HN 0.640 nan 8.190 nan 0.000 0.424 170 Y N 4.972 125.252 120.300 -0.033 0.000 2.404 170 Y HA 0.501 5.053 4.550 0.002 0.000 0.344 170 Y C 0.042 175.899 175.900 -0.071 0.000 0.995 170 Y CA -0.430 57.632 58.100 -0.064 0.000 1.201 170 Y CB 1.255 39.677 38.460 -0.063 0.000 1.151 170 Y HN 0.530 nan 8.280 nan 0.000 0.517 171 L N 6.252 127.446 121.223 -0.048 0.000 2.262 171 L HA 0.548 4.889 4.340 0.002 0.000 0.288 171 L C -1.021 175.863 176.870 0.023 0.000 1.035 171 L CA -0.548 54.229 54.840 -0.105 0.000 0.820 171 L CB 0.130 41.892 42.059 -0.496 0.000 1.204 171 L HN 0.487 nan 8.230 nan 0.000 0.424 172 I N 5.327 125.985 120.570 0.147 0.000 2.354 172 I HA 0.386 4.557 4.170 0.002 0.000 0.292 172 I C -0.889 175.414 176.117 0.309 0.000 0.989 172 I CA -0.580 60.829 61.300 0.181 0.000 1.188 172 I CB 1.223 39.315 38.000 0.154 0.000 1.342 172 I HN 0.632 nan 8.210 nan 0.000 0.457 173 H N 5.801 124.965 119.070 0.157 0.000 2.974 173 H HA 0.312 4.869 4.556 0.002 0.000 0.366 173 H C 0.316 175.663 175.328 0.032 0.000 1.155 173 H CA -1.212 54.858 56.048 0.038 0.000 1.186 173 H CB 1.742 31.359 29.762 -0.242 0.000 1.799 173 H HN 0.559 nan 8.280 nan 0.000 0.541 174 R N 3.813 124.092 120.500 -0.368 0.000 2.357 174 R HA 0.030 4.372 4.340 0.002 0.000 0.202 174 R C -0.395 175.653 176.300 -0.419 0.000 1.047 174 R CA 0.626 56.542 56.100 -0.307 0.000 1.034 174 R CB 0.058 30.250 30.300 -0.179 0.000 0.875 174 R HN 0.651 nan 8.270 nan 0.000 0.473 175 R N -1.439 118.637 120.500 -0.707 0.000 2.810 175 R HA 0.303 4.645 4.340 0.002 0.000 0.266 175 R C -0.694 175.483 176.300 -0.205 0.000 1.061 175 R CA -0.843 55.044 56.100 -0.354 0.000 0.943 175 R CB 0.331 30.456 30.300 -0.291 0.000 1.237 175 R HN -0.277 nan 8.270 nan 0.000 0.459 176 D N -0.132 120.243 120.400 -0.041 0.000 2.194 176 D HA 0.066 4.707 4.640 0.002 0.000 0.204 176 D C 0.725 177.132 176.300 0.178 0.000 0.964 176 D CA 1.461 55.519 54.000 0.097 0.000 0.846 176 D CB -0.064 40.790 40.800 0.091 0.000 0.962 176 D HN 0.576 nan 8.370 nan 0.000 0.490 177 G N -0.822 108.038 108.800 0.100 0.000 2.461 177 G HA2 0.501 4.462 3.960 0.002 0.000 0.329 177 G HA3 0.501 4.462 3.960 0.002 0.000 0.329 177 G C -1.011 173.983 174.900 0.156 0.000 1.170 177 G CA -0.441 44.787 45.100 0.214 0.000 0.935 177 G HN -0.102 nan 8.290 nan 0.000 0.492 178 F N -1.224 118.838 119.950 0.187 0.000 2.563 178 F HA 0.499 5.028 4.527 0.003 0.000 0.316 178 F C 1.370 177.220 175.800 0.084 0.000 1.076 178 F CA -0.918 57.164 58.000 0.136 0.000 0.921 178 F CB 2.702 41.753 39.000 0.086 0.000 1.209 178 F HN 0.343 nan 8.300 nan 0.000 0.462 179 R N 0.437 121.067 120.500 0.217 0.000 2.313 179 R HA 0.102 4.443 4.340 0.002 0.000 0.199 179 R C -0.074 176.303 176.300 0.128 0.000 0.958 179 R CA 0.051 56.238 56.100 0.145 0.000 1.047 179 R CB -0.436 29.929 30.300 0.108 0.000 0.955 179 R HN 0.640 nan 8.270 nan 0.000 0.481 180 C N -0.800 118.591 119.300 0.151 0.000 2.382 180 C HA 0.728 5.189 4.460 0.002 0.000 0.363 180 C C 1.116 176.138 174.990 0.054 0.000 1.213 180 C CA -1.897 57.168 59.018 0.079 0.000 2.363 180 C CB 0.738 28.505 27.740 0.044 0.000 2.397 180 C HN 0.388 nan 8.230 nan 0.000 0.573 181 A N 3.003 125.838 122.820 0.025 0.000 2.608 181 A HA 0.201 4.522 4.320 0.002 0.000 0.246 181 A C -0.953 176.620 177.584 -0.019 0.000 0.998 181 A CA 0.064 52.103 52.037 0.003 0.000 0.796 181 A CB -0.802 18.192 19.000 -0.011 0.000 0.895 181 A HN 0.846 nan 8.150 nan 0.000 0.508 182 P HA -0.191 nan 4.420 nan 0.000 0.216 182 P C 1.587 178.825 177.300 -0.103 0.000 1.150 182 P CA 0.883 63.960 63.100 -0.037 0.000 0.843 182 P CB 0.069 31.755 31.700 -0.023 0.000 0.787 183 I N -0.720 119.770 120.570 -0.134 0.000 2.179 183 I HA -0.251 3.920 4.170 0.002 0.000 0.242 183 I C 2.244 178.107 176.117 -0.423 0.000 1.088 183 I CA 2.417 63.557 61.300 -0.266 0.000 1.357 183 I CB -0.657 37.213 38.000 -0.217 0.000 1.051 183 I HN 0.089 nan 8.210 nan 0.000 0.409 184 T N 0.370 114.778 114.554 -0.243 0.000 2.788 184 T HA -0.203 4.148 4.350 0.002 0.000 0.268 184 T C 2.109 176.742 174.700 -0.111 0.000 1.044 184 T CA 1.188 63.191 62.100 -0.162 0.000 1.139 184 T CB -0.427 68.411 68.868 -0.050 0.000 0.867 184 T HN 0.363 nan 8.240 nan 0.000 0.454 185 L N 0.190 121.346 121.223 -0.113 0.000 2.043 185 L HA -0.144 4.197 4.340 0.002 0.000 0.212 185 L C 2.809 179.621 176.870 -0.097 0.000 1.075 185 L CA 2.310 57.087 54.840 -0.105 0.000 0.752 185 L CB -0.542 41.465 42.059 -0.088 0.000 0.891 185 L HN 0.493 nan 8.230 nan 0.000 0.432 186 E N -0.835 119.283 120.200 -0.137 0.000 2.038 186 E HA -0.281 4.070 4.350 0.002 0.000 0.195 186 E C 1.961 178.563 176.600 0.002 0.000 1.000 186 E CA 1.842 58.177 56.400 -0.109 0.000 0.803 186 E CB -0.120 29.474 29.700 -0.177 0.000 0.750 186 E HN 0.599 nan 8.360 nan 0.000 0.448 187 H N -0.806 118.249 119.070 -0.025 0.000 2.353 187 H HA -0.161 4.395 4.556 -0.001 0.000 0.298 187 H C 2.060 177.388 175.328 0.000 0.000 1.103 187 H CA 0.662 56.700 56.048 -0.017 0.000 1.293 187 H CB -0.069 29.681 29.762 -0.020 0.000 1.372 187 H HN 0.257 nan 8.280 nan 0.000 0.501 188 A N 1.468 124.375 122.820 0.144 0.000 1.877 188 A HA -0.197 4.124 4.320 0.002 0.000 0.216 188 A C 2.137 179.850 177.584 0.215 0.000 1.186 188 A CA 1.666 53.813 52.037 0.184 0.000 0.620 188 A CB -0.309 18.852 19.000 0.268 0.000 0.822 188 A HN 0.310 nan 8.150 nan 0.000 0.443 189 K N -0.328 120.098 120.400 0.043 0.000 2.211 189 K HA -0.066 4.255 4.320 0.002 0.000 0.203 189 K C 0.891 177.471 176.600 -0.035 0.000 1.050 189 K CA 1.139 57.342 56.287 -0.140 0.000 0.945 189 K CB -0.140 32.163 32.500 -0.328 0.000 0.732 189 K HN 0.385 nan 8.250 nan 0.000 0.451 190 N N 1.143 119.851 118.700 0.012 0.000 2.461 190 N HA -0.079 4.662 4.740 0.002 0.000 0.188 190 N C 0.039 175.565 175.510 0.026 0.000 1.134 190 N CA 0.293 53.353 53.050 0.018 0.000 0.878 190 N CB -0.046 38.458 38.487 0.028 0.000 0.972 190 N HN 0.108 nan 8.380 nan 0.000 0.456 191 N N 1.918 120.649 118.700 0.051 0.000 2.439 191 N HA 0.012 4.753 4.740 0.002 0.000 0.243 191 N C 0.072 175.599 175.510 0.028 0.000 1.088 191 N CA -0.058 53.009 53.050 0.029 0.000 0.940 191 N CB 0.595 39.097 38.487 0.025 0.000 1.180 191 N HN -0.065 nan 8.380 nan 0.000 0.505 192 D N 2.656 123.059 120.400 0.004 0.000 2.311 192 D HA -0.130 4.511 4.640 0.002 0.000 0.212 192 D C 0.777 177.064 176.300 -0.023 0.000 0.972 192 D CA 1.190 55.188 54.000 -0.003 0.000 0.887 192 D CB 0.437 41.231 40.800 -0.011 0.000 0.915 192 D HN 0.546 nan 8.370 nan 0.000 0.497 193 K N -0.277 120.099 120.400 -0.041 0.000 2.459 193 K HA 0.166 4.487 4.320 0.002 0.000 0.193 193 K C 0.471 177.011 176.600 -0.099 0.000 1.030 193 K CA 0.168 56.409 56.287 -0.076 0.000 1.026 193 K CB 0.606 33.056 32.500 -0.084 0.000 0.809 193 K HN 0.113 nan 8.250 nan 0.000 0.504 194 I N 1.321 121.864 120.570 -0.045 0.000 2.330 194 I HA 0.131 4.303 4.170 0.002 0.000 0.289 194 I C -0.453 175.696 176.117 0.052 0.000 1.001 194 I CA -0.611 60.659 61.300 -0.050 0.000 1.193 194 I CB 1.500 39.477 38.000 -0.037 0.000 1.345 194 I HN -0.008 nan 8.210 nan 0.000 0.461 195 E N 6.551 126.729 120.200 -0.036 0.000 2.081 195 E HA 0.331 4.682 4.350 0.002 0.000 0.276 195 E C -1.169 175.501 176.600 0.118 0.000 0.950 195 E CA -0.726 55.724 56.400 0.084 0.000 0.776 195 E CB 0.689 30.369 29.700 -0.033 0.000 1.094 195 E HN 0.274 nan 8.360 nan 0.000 0.402 196 F N 4.562 124.548 119.950 0.060 0.000 2.504 196 F HA 0.170 4.698 4.527 0.001 0.000 0.369 196 F C 0.127 175.987 175.800 0.099 0.000 1.082 196 F CA -0.217 57.852 58.000 0.116 0.000 1.216 196 F CB 0.449 39.534 39.000 0.141 0.000 1.108 196 F HN 0.385 nan 8.300 nan 0.000 0.554 197 L N 4.369 125.673 121.223 0.136 0.000 2.301 197 L HA 0.479 4.820 4.340 0.002 0.000 0.278 197 L C -0.255 176.712 176.870 0.161 0.000 1.022 197 L CA -0.152 54.614 54.840 -0.123 0.000 0.854 197 L CB 1.070 42.701 42.059 -0.714 0.000 1.226 197 L HN 0.560 nan 8.230 nan 0.000 0.429 198 T N 3.186 118.003 114.554 0.439 0.000 3.032 198 T HA 0.407 4.759 4.350 0.002 0.000 0.312 198 T C -2.778 172.144 174.700 0.369 0.000 1.078 198 T CA -0.996 61.351 62.100 0.412 0.000 1.028 198 T CB 2.566 71.681 68.868 0.412 0.000 1.091 198 T HN 0.199 nan 8.240 nan 0.000 0.457 199 P HA 0.511 nan 4.420 nan 0.000 0.291 199 P C -1.523 175.836 177.300 0.097 0.000 1.340 199 P CA -0.320 62.825 63.100 0.076 0.000 0.799 199 P CB 0.230 31.913 31.700 -0.028 0.000 0.917 200 Y N 0.998 121.292 120.300 -0.010 0.000 2.609 200 Y HA 0.623 5.174 4.550 0.002 0.000 0.342 200 Y C -0.292 175.612 175.900 0.007 0.000 1.058 200 Y CA -1.209 56.896 58.100 0.009 0.000 1.055 200 Y CB 2.629 41.111 38.460 0.037 0.000 1.292 200 Y HN 0.059 nan 8.280 nan 0.000 0.476 201 V N 2.084 122.114 119.914 0.194 0.000 2.808 201 V HA 0.429 4.550 4.120 0.002 0.000 0.308 201 V C -1.339 174.827 176.094 0.119 0.000 1.099 201 V CA -0.816 61.554 62.300 0.117 0.000 0.920 201 V CB 2.239 34.089 31.823 0.046 0.000 1.014 201 V HN 0.496 nan 8.190 nan 0.000 0.425 202 V N 4.923 124.897 119.914 0.101 0.000 2.432 202 V HA 0.349 4.470 4.120 0.002 0.000 0.275 202 V C 0.691 176.803 176.094 0.030 0.000 1.043 202 V CA 0.003 62.326 62.300 0.038 0.000 0.925 202 V CB 1.490 33.315 31.823 0.005 0.000 0.985 202 V HN 1.023 nan 8.190 nan 0.000 0.466 203 E N 2.704 122.904 120.200 0.000 0.000 2.290 203 E HA 0.197 4.549 4.350 0.002 0.000 0.197 203 E C 0.462 177.064 176.600 0.003 0.000 0.948 203 E CA 0.420 56.824 56.400 0.006 0.000 0.895 203 E CB 0.577 30.275 29.700 -0.004 0.000 0.865 203 E HN 0.778 nan 8.360 nan 0.000 0.486 204 E N -0.520 119.666 120.200 -0.023 0.000 2.378 204 E HA 0.297 4.649 4.350 0.002 0.000 0.283 204 E C -1.405 175.157 176.600 -0.064 0.000 0.979 204 E CA -0.416 55.975 56.400 -0.015 0.000 0.795 204 E CB 1.141 30.837 29.700 -0.006 0.000 1.221 204 E HN -0.050 nan 8.360 nan 0.000 0.428 205 I N 3.832 124.393 120.570 -0.014 0.000 2.312 205 I HA 0.349 4.521 4.170 0.002 0.000 0.290 205 I C -0.327 175.751 176.117 -0.065 0.000 1.008 205 I CA -0.410 60.853 61.300 -0.062 0.000 1.226 205 I CB 1.117 39.154 38.000 0.063 0.000 1.371 205 I HN 0.184 nan 8.210 nan 0.000 0.468 206 K N 4.476 124.751 120.400 -0.208 0.000 2.259 206 K HA 0.858 5.180 4.320 0.002 0.000 0.249 206 K C 0.031 176.323 176.600 -0.513 0.000 0.942 206 K CA -0.727 55.419 56.287 -0.234 0.000 0.816 206 K CB 2.633 35.062 32.500 -0.119 0.000 1.155 206 K HN 0.743 nan 8.250 nan 0.000 0.428 207 G N 0.877 109.335 108.800 -0.569 0.000 2.871 207 G HA2 0.476 4.437 3.960 0.002 0.000 0.282 207 G HA3 0.476 4.437 3.960 0.002 0.000 0.282 207 G C -1.480 173.401 174.900 -0.032 0.000 1.212 207 G CA -0.343 44.472 45.100 -0.476 0.000 0.812 207 G HN 0.677 nan 8.290 nan 0.000 0.547 208 D N -2.564 117.880 120.400 0.074 0.000 3.703 208 D HA 0.562 5.203 4.640 0.002 0.000 0.315 208 D C 1.494 177.892 176.300 0.164 0.000 1.464 208 D CA 0.493 54.572 54.000 0.132 0.000 0.982 208 D CB 0.291 41.122 40.800 0.052 0.000 1.391 208 D HN 0.784 nan 8.370 nan 0.000 0.625 209 A N -0.228 122.647 122.820 0.091 0.000 1.933 209 A HA -0.033 4.288 4.320 0.002 0.000 0.218 209 A C 1.903 179.527 177.584 0.066 0.000 1.175 209 A CA 2.458 54.537 52.037 0.069 0.000 0.628 209 A CB -1.136 17.888 19.000 0.040 0.000 0.814 209 A HN 0.565 nan 8.150 nan 0.000 0.444 210 S N -1.848 113.884 115.700 0.054 0.000 2.558 210 S HA 0.458 4.929 4.470 0.002 0.000 0.217 210 S C 1.104 175.733 174.600 0.048 0.000 0.975 210 S CA 0.705 58.927 58.200 0.036 0.000 0.912 210 S CB -0.324 62.887 63.200 0.019 0.000 0.776 210 S HN 1.877 nan 8.310 nan 0.000 0.526 211 G N 0.712 109.568 108.800 0.093 0.000 2.337 211 G HA2 -0.052 3.909 3.960 0.002 0.000 0.197 211 G HA3 -0.052 3.909 3.960 0.002 0.000 0.197 211 G C -0.698 174.132 174.900 -0.116 0.000 1.238 211 G CA -0.629 44.538 45.100 0.112 0.000 1.119 211 G HN 0.561 nan 8.290 nan 0.000 0.514 212 V N 1.549 121.323 119.914 -0.233 0.000 2.694 212 V HA 0.376 4.497 4.120 0.002 0.000 0.306 212 V C 1.639 177.590 176.094 -0.239 0.000 1.054 212 V CA 1.745 63.811 62.300 -0.390 0.000 1.161 212 V CB 1.064 32.713 31.823 -0.290 0.000 0.916 212 V HN 1.745 nan 8.190 nan 0.000 0.490 213 S N 1.282 116.825 115.700 -0.260 0.000 2.691 213 S HA 0.291 4.762 4.470 0.002 0.000 0.258 213 S C 0.435 174.938 174.600 -0.162 0.000 1.078 213 S CA 0.317 58.420 58.200 -0.162 0.000 1.000 213 S CB 0.653 63.781 63.200 -0.120 0.000 0.942 213 S HN 1.158 nan 8.310 nan 0.000 0.521 214 S N 0.543 116.118 115.700 -0.209 0.000 2.587 214 S HA 0.729 5.201 4.470 0.002 0.000 0.269 214 S C -1.864 172.588 174.600 -0.247 0.000 1.154 214 S CA -1.051 57.029 58.200 -0.200 0.000 0.824 214 S CB 0.887 63.998 63.200 -0.149 0.000 1.118 214 S HN 0.367 nan 8.310 nan 0.000 0.462 215 L N 1.494 122.558 121.223 -0.264 0.000 2.381 215 L HA 0.646 4.987 4.340 0.002 0.000 0.268 215 L C -0.464 176.285 176.870 -0.201 0.000 0.997 215 L CA -0.940 53.727 54.840 -0.288 0.000 0.818 215 L CB 2.429 44.210 42.059 -0.464 0.000 1.310 215 L HN 0.713 nan 8.230 nan 0.000 0.416 216 S N 3.832 119.443 115.700 -0.147 0.000 2.430 216 S HA 0.658 5.129 4.470 0.002 0.000 0.289 216 S C -0.231 174.325 174.600 -0.072 0.000 1.143 216 S CA -0.531 57.614 58.200 -0.090 0.000 1.067 216 S CB 0.442 63.607 63.200 -0.058 0.000 0.964 216 S HN 0.508 nan 8.310 nan 0.000 0.485 217 I N 0.113 120.659 120.570 -0.040 0.000 3.002 217 I HA 0.824 4.995 4.170 0.002 0.000 0.310 217 I C -0.850 175.315 176.117 0.081 0.000 1.087 217 I CA -1.203 60.117 61.300 0.033 0.000 1.017 217 I CB 2.201 40.221 38.000 0.034 0.000 1.226 217 I HN 0.420 nan 8.210 nan 0.000 0.443 218 K N 2.734 123.201 120.400 0.111 0.000 2.588 218 K HA 0.265 4.587 4.320 0.002 0.000 0.250 218 K C -1.296 175.107 176.600 -0.327 0.000 0.972 218 K CA -0.579 55.680 56.287 -0.047 0.000 0.821 218 K CB 1.310 33.779 32.500 -0.053 0.000 1.249 218 K HN 0.759 nan 8.250 nan 0.000 0.442 219 N N 2.752 121.064 118.700 -0.646 0.000 2.434 219 N HA -0.028 4.713 4.740 0.002 0.000 0.268 219 N C 0.130 175.380 175.510 -0.433 0.000 1.256 219 N CA 0.749 53.219 53.050 -0.966 0.000 0.914 219 N CB 1.335 39.372 38.487 -0.750 0.000 1.088 219 N HN 0.664 nan 8.380 nan 0.000 0.478 220 T N 2.619 116.959 114.554 -0.355 0.000 2.995 220 T HA 0.004 4.355 4.350 0.002 0.000 0.269 220 T C 1.508 176.129 174.700 -0.132 0.000 1.091 220 T CA 1.359 63.351 62.100 -0.181 0.000 1.128 220 T CB 0.144 68.935 68.868 -0.129 0.000 0.891 220 T HN 0.677 nan 8.240 nan 0.000 0.492 221 A N 0.270 123.007 122.820 -0.139 0.000 1.861 221 A HA 0.043 4.365 4.320 0.002 0.000 0.212 221 A C 2.473 180.007 177.584 -0.082 0.000 1.199 221 A CA 1.435 53.420 52.037 -0.086 0.000 0.613 221 A CB -0.908 18.055 19.000 -0.061 0.000 0.846 221 A HN 0.395 nan 8.150 nan 0.000 0.446 222 T N 0.149 114.641 114.554 -0.105 0.000 3.023 222 T HA -0.024 4.328 4.350 0.002 0.000 0.266 222 T C 0.582 175.232 174.700 -0.082 0.000 1.093 222 T CA 0.929 62.980 62.100 -0.082 0.000 1.129 222 T CB -0.325 68.490 68.868 -0.088 0.000 0.899 222 T HN 0.571 nan 8.240 nan 0.000 0.491 223 N N 1.175 119.809 118.700 -0.110 0.000 2.732 223 N HA -0.160 4.581 4.740 0.002 0.000 0.250 223 N C -0.028 175.433 175.510 -0.082 0.000 1.097 223 N CA 0.706 53.700 53.050 -0.093 0.000 0.812 223 N CB -0.984 37.466 38.487 -0.062 0.000 1.148 223 N HN 0.629 nan 8.380 nan 0.000 0.572 224 E N 1.314 121.460 120.200 -0.090 0.000 2.316 224 E HA 0.090 4.441 4.350 0.002 0.000 0.275 224 E C -0.311 176.255 176.600 -0.057 0.000 1.029 224 E CA -0.067 56.298 56.400 -0.058 0.000 0.871 224 E CB 0.555 30.234 29.700 -0.035 0.000 1.022 224 E HN 0.054 nan 8.360 nan 0.000 0.418 225 K N 4.248 124.630 120.400 -0.029 0.000 2.310 225 K HA 0.140 4.461 4.320 0.002 0.000 0.290 225 K C 0.182 176.787 176.600 0.009 0.000 1.077 225 K CA -0.219 56.060 56.287 -0.013 0.000 0.922 225 K CB 0.909 33.398 32.500 -0.017 0.000 1.057 225 K HN 0.302 nan 8.250 nan 0.000 0.479 226 R N 2.567 123.095 120.500 0.046 0.000 2.459 226 R HA 0.082 4.423 4.340 0.002 0.000 0.281 226 R C -0.567 175.723 176.300 -0.017 0.000 1.050 226 R CA -0.340 55.780 56.100 0.032 0.000 1.055 226 R CB 1.002 31.335 30.300 0.056 0.000 1.045 226 R HN 0.670 nan 8.270 nan 0.000 0.495 227 E N 3.944 124.117 120.200 -0.045 0.000 2.133 227 E HA 0.162 4.513 4.350 0.002 0.000 0.274 227 E C -1.451 175.072 176.600 -0.128 0.000 0.930 227 E CA -0.737 55.614 56.400 -0.081 0.000 0.770 227 E CB 1.123 30.782 29.700 -0.067 0.000 1.104 227 E HN 0.280 nan 8.360 nan 0.000 0.403 228 L N 6.360 127.467 121.223 -0.194 0.000 2.259 228 L HA 0.299 4.640 4.340 0.002 0.000 0.288 228 L C -1.320 175.399 176.870 -0.251 0.000 1.051 228 L CA -0.609 54.046 54.840 -0.309 0.000 0.824 228 L CB 1.151 42.947 42.059 -0.438 0.000 1.206 228 L HN 0.473 nan 8.230 nan 0.000 0.429 229 V N 6.183 125.990 119.914 -0.179 0.000 2.461 229 V HA 0.630 4.752 4.120 0.002 0.000 0.275 229 V C -0.140 175.910 176.094 -0.072 0.000 1.047 229 V CA -0.225 62.007 62.300 -0.115 0.000 0.955 229 V CB 1.182 32.967 31.823 -0.064 0.000 0.988 229 V HN 0.622 nan 8.190 nan 0.000 0.471 230 V N 3.109 122.975 119.914 -0.080 0.000 3.023 230 V HA 0.527 4.648 4.120 0.002 0.000 0.294 230 V C -2.630 173.414 176.094 -0.084 0.000 1.324 230 V CA -1.296 60.983 62.300 -0.034 0.000 0.979 230 V CB 2.212 34.027 31.823 -0.013 0.000 1.093 230 V HN 0.516 nan 8.190 nan 0.000 0.434 231 P HA 0.316 nan 4.420 nan 0.000 0.261 231 P C 0.573 177.702 177.300 -0.286 0.000 1.268 231 P CA 0.810 63.847 63.100 -0.105 0.000 0.833 231 P CB 0.713 32.429 31.700 0.027 0.000 1.231 232 G N 0.073 108.623 108.800 -0.417 0.000 2.643 232 G HA2 0.494 4.455 3.960 0.002 0.000 0.305 232 G HA3 0.494 4.455 3.960 0.002 0.000 0.305 232 G C -2.131 172.633 174.900 -0.225 0.000 1.387 232 G CA -0.236 44.446 45.100 -0.695 0.000 0.982 232 G HN -0.053 nan 8.290 nan 0.000 0.501 233 F N 3.020 122.689 119.950 -0.469 0.000 2.496 233 F HA 0.740 5.268 4.527 0.002 0.000 0.341 233 F C -1.707 173.839 175.800 -0.423 0.000 1.134 233 F CA -2.679 55.153 58.000 -0.280 0.000 0.968 233 F CB 1.160 40.022 39.000 -0.231 0.000 1.205 233 F HN 0.278 nan 8.300 nan 0.000 0.436 234 F N 6.326 126.133 119.950 -0.239 0.000 2.443 234 F HA 0.596 5.125 4.527 0.003 0.000 0.335 234 F C -0.047 175.218 175.800 -0.891 0.000 1.104 234 F CA -0.821 56.850 58.000 -0.547 0.000 1.013 234 F CB 1.566 40.406 39.000 -0.267 0.000 1.136 234 F HN 0.186 nan 8.300 nan 0.000 0.470 235 I N 3.846 123.868 120.570 -0.913 0.000 2.418 235 I HA 0.314 4.485 4.170 0.002 0.000 0.287 235 I C -1.336 174.307 176.117 -0.791 0.000 1.008 235 I CA -0.547 60.294 61.300 -0.765 0.000 1.104 235 I CB 1.473 39.113 38.000 -0.600 0.000 1.264 235 I HN 0.410 nan 8.210 nan 0.000 0.438 236 F N 6.007 125.955 119.950 -0.002 0.000 2.686 236 F HA 0.310 4.839 4.527 0.004 0.000 0.365 236 F C 0.388 176.221 175.800 0.054 0.000 1.196 236 F CA -0.336 57.687 58.000 0.038 0.000 1.198 236 F CB 1.187 40.203 39.000 0.026 0.000 1.454 236 F HN 0.107 nan 8.300 nan 0.000 0.539 237 V N 1.526 121.546 119.914 0.176 0.000 3.253 237 V HA 0.664 4.786 4.120 0.002 0.000 0.320 237 V C 0.605 176.786 176.094 0.145 0.000 1.442 237 V CA 0.487 62.875 62.300 0.147 0.000 1.097 237 V CB 0.295 32.181 31.823 0.106 0.000 1.008 237 V HN 0.853 nan 8.190 nan 0.000 0.463 238 G N -0.164 108.744 108.800 0.180 0.000 2.362 238 G HA2 0.105 4.066 3.960 0.002 0.000 0.656 238 G HA3 0.105 4.066 3.960 0.002 0.000 0.656 238 G C -1.768 173.273 174.900 0.235 0.000 1.376 238 G CA -0.504 44.699 45.100 0.173 0.000 0.971 238 G HN 0.175 nan 8.290 nan 0.000 0.636 239 Y N 1.019 121.353 120.300 0.056 0.000 2.433 239 Y HA 0.613 5.164 4.550 0.003 0.000 0.337 239 Y C -1.179 174.744 175.900 0.037 0.000 1.026 239 Y CA -0.939 57.190 58.100 0.048 0.000 1.037 239 Y CB 2.038 40.517 38.460 0.031 0.000 1.245 239 Y HN 0.578 nan 8.280 nan 0.000 0.443 240 D N 4.718 124.763 120.400 -0.592 0.000 2.505 240 D HA 0.298 4.939 4.640 0.002 0.000 0.249 240 D C -1.068 174.931 176.300 -0.501 0.000 1.082 240 D CA -0.449 53.314 54.000 -0.394 0.000 0.839 240 D CB 3.165 43.873 40.800 -0.153 0.000 1.317 240 D HN 0.315 nan 8.370 nan 0.000 0.497 241 V N 2.969 122.771 119.914 -0.186 0.000 2.508 241 V HA -0.007 4.114 4.120 0.002 0.000 0.281 241 V C 0.483 176.545 176.094 -0.053 0.000 1.041 241 V CA -0.417 61.854 62.300 -0.048 0.000 1.016 241 V CB 0.541 32.425 31.823 0.101 0.000 0.984 241 V HN 0.376 nan 8.190 nan 0.000 0.478 242 N N 5.617 124.291 118.700 -0.044 0.000 3.103 242 N HA 0.035 4.776 4.740 0.002 0.000 0.305 242 N C 0.829 176.329 175.510 -0.017 0.000 1.232 242 N CA 0.008 53.037 53.050 -0.035 0.000 1.190 242 N CB -0.061 38.407 38.487 -0.032 0.000 1.461 242 N HN 0.513 nan 8.380 nan 0.000 0.538 243 N N 1.319 120.010 118.700 -0.015 0.000 2.289 243 N HA -0.083 4.658 4.740 0.002 0.000 0.184 243 N C 1.652 177.154 175.510 -0.014 0.000 1.016 243 N CA 0.503 53.547 53.050 -0.011 0.000 0.872 243 N CB 0.049 38.531 38.487 -0.007 0.000 0.973 243 N HN 0.463 nan 8.380 nan 0.000 0.433 244 A N 0.208 123.019 122.820 -0.016 0.000 1.940 244 A HA -0.119 4.202 4.320 0.002 0.000 0.219 244 A C 2.346 179.922 177.584 -0.013 0.000 1.176 244 A CA 1.285 53.314 52.037 -0.014 0.000 0.631 244 A CB -0.936 18.055 19.000 -0.015 0.000 0.814 244 A HN 0.160 nan 8.150 nan 0.000 0.446 245 V N -0.065 119.838 119.914 -0.017 0.000 2.828 245 V HA -0.178 3.944 4.120 0.002 0.000 0.260 245 V C 2.108 178.191 176.094 -0.019 0.000 1.101 245 V CA 1.818 64.105 62.300 -0.022 0.000 1.123 245 V CB -0.403 31.400 31.823 -0.034 0.000 0.704 245 V HN 0.598 nan 8.190 nan 0.000 0.493 246 L N -0.901 120.312 121.223 -0.017 0.000 2.446 246 L HA 0.106 4.447 4.340 0.002 0.000 0.219 246 L C 1.384 178.249 176.870 -0.007 0.000 1.116 246 L CA 0.319 55.151 54.840 -0.013 0.000 0.844 246 L CB -0.257 41.792 42.059 -0.016 0.000 0.970 246 L HN 0.115 nan 8.230 nan 0.000 0.457 247 K N 1.562 121.957 120.400 -0.008 0.000 2.379 247 K HA 0.059 4.380 4.320 0.002 0.000 0.284 247 K C -0.111 176.487 176.600 -0.003 0.000 1.044 247 K CA -0.231 56.052 56.287 -0.007 0.000 0.974 247 K CB 0.647 33.143 32.500 -0.007 0.000 0.962 247 K HN -0.002 nan 8.250 nan 0.000 0.474 248 Q N 2.294 122.092 119.800 -0.004 0.000 2.249 248 Q HA 0.048 4.389 4.340 0.002 0.000 0.226 248 Q C 0.951 176.949 176.000 -0.004 0.000 0.983 248 Q CA -0.031 55.770 55.803 -0.003 0.000 0.930 248 Q CB 0.730 29.464 28.738 -0.006 0.000 1.193 248 Q HN 0.621 nan 8.270 nan 0.000 0.508 249 E N 0.863 121.061 120.200 -0.003 0.000 2.097 249 E HA -0.228 4.123 4.350 0.002 0.000 0.196 249 E C 0.830 177.427 176.600 -0.005 0.000 1.000 249 E CA 1.517 57.915 56.400 -0.003 0.000 0.804 249 E CB 0.090 29.788 29.700 -0.004 0.000 0.740 249 E HN 0.601 nan 8.360 nan 0.000 0.454 250 D N -0.131 120.264 120.400 -0.007 0.000 2.371 250 D HA -0.134 4.507 4.640 0.002 0.000 0.234 250 D C 0.173 176.468 176.300 -0.009 0.000 1.049 250 D CA 0.306 54.301 54.000 -0.008 0.000 0.907 250 D CB -0.167 40.627 40.800 -0.011 0.000 0.891 250 D HN 0.027 nan 8.370 nan 0.000 0.531 251 N N -0.889 117.806 118.700 -0.008 0.000 2.965 251 N HA -0.188 4.553 4.740 0.002 0.000 0.232 251 N C -0.100 175.404 175.510 -0.010 0.000 0.913 251 N CA 1.199 54.244 53.050 -0.008 0.000 0.981 251 N CB -1.838 36.645 38.487 -0.008 0.000 1.077 251 N HN 0.587 nan 8.380 nan 0.000 0.589 252 S N -0.115 115.578 115.700 -0.011 0.000 2.645 252 S HA 0.611 5.082 4.470 0.002 0.000 0.266 252 S C 0.621 175.214 174.600 -0.012 0.000 1.258 252 S CA -0.705 57.487 58.200 -0.013 0.000 0.990 252 S CB 1.399 64.590 63.200 -0.014 0.000 0.967 252 S HN 0.118 nan 8.310 nan 0.000 0.556 253 M N 2.087 121.679 119.600 -0.014 0.000 2.264 253 M HA 0.281 4.762 4.480 0.002 0.000 0.352 253 M C 1.191 177.484 176.300 -0.012 0.000 1.173 253 M CA -0.465 54.827 55.300 -0.013 0.000 1.075 253 M CB 1.155 33.745 32.600 -0.017 0.000 1.621 253 M HN 0.823 nan 8.290 nan 0.000 0.457 254 L N 2.250 123.470 121.223 -0.006 0.000 2.013 254 L HA -0.162 4.179 4.340 0.002 0.000 0.212 254 L C 0.847 177.713 176.870 -0.006 0.000 1.073 254 L CA 1.591 56.433 54.840 0.003 0.000 0.753 254 L CB 0.141 42.212 42.059 0.019 0.000 0.890 254 L HN 0.952 nan 8.230 nan 0.000 0.432 255 C N -3.190 116.100 119.300 -0.017 0.000 3.154 255 C HA 0.398 4.859 4.460 0.002 0.000 0.312 255 C C -0.007 174.966 174.990 -0.029 0.000 1.349 255 C CA -1.740 57.262 59.018 -0.028 0.000 1.518 255 C CB 1.584 29.299 27.740 -0.041 0.000 1.934 255 C HN 0.084 nan 8.230 nan 0.000 0.462 256 K N 0.769 121.150 120.400 -0.032 0.000 2.451 256 K HA 0.406 4.727 4.320 0.002 0.000 0.280 256 K C -0.509 176.071 176.600 -0.033 0.000 1.020 256 K CA 0.393 56.661 56.287 -0.031 0.000 1.008 256 K CB 0.209 32.692 32.500 -0.029 0.000 0.917 256 K HN 0.759 nan 8.250 nan 0.000 0.478 257 C N 2.182 121.461 119.300 -0.034 0.000 2.889 257 C HA 0.266 4.727 4.460 0.002 0.000 0.307 257 C C 0.056 175.017 174.990 -0.049 0.000 1.251 257 C CA -1.026 57.971 59.018 -0.036 0.000 1.593 257 C CB 1.495 29.218 27.740 -0.028 0.000 2.104 257 C HN 0.941 nan 8.230 nan 0.000 0.476 258 D N 0.183 120.549 120.400 -0.056 0.000 2.440 258 D HA 0.109 4.750 4.640 0.002 0.000 0.269 258 D C 0.953 177.177 176.300 -0.127 0.000 1.249 258 D CA -0.350 53.601 54.000 -0.083 0.000 1.055 258 D CB 0.176 40.923 40.800 -0.088 0.000 1.104 258 D HN 0.786 nan 8.370 nan 0.000 0.561 259 E N -1.317 118.726 120.200 -0.261 0.000 2.268 259 E HA -0.212 4.139 4.350 0.002 0.000 0.195 259 E C 0.968 177.309 176.600 -0.431 0.000 0.995 259 E CA 1.078 57.233 56.400 -0.409 0.000 0.836 259 E CB -0.610 28.749 29.700 -0.569 0.000 0.763 259 E HN 0.509 nan 8.360 nan 0.000 0.491 260 Y N -0.201 120.077 120.300 -0.036 0.000 2.457 260 Y HA 0.385 4.935 4.550 0.001 0.000 0.263 260 Y C 1.667 177.563 175.900 -0.007 0.000 1.164 260 Y CA 0.053 58.145 58.100 -0.014 0.000 1.274 260 Y CB 1.188 39.638 38.460 -0.016 0.000 1.097 260 Y HN 0.227 nan 8.280 nan 0.000 0.523 261 G N -0.624 108.223 108.800 0.078 0.000 2.195 261 G HA2 -0.265 3.696 3.960 0.002 0.000 0.224 261 G HA3 -0.265 3.696 3.960 0.002 0.000 0.224 261 G C 0.303 175.226 174.900 0.039 0.000 0.990 261 G CA 0.083 45.212 45.100 0.048 0.000 0.639 261 G HN 0.207 nan 8.290 nan 0.000 0.514 262 S N 0.661 116.390 115.700 0.048 0.000 2.576 262 S HA 0.564 5.035 4.470 0.002 0.000 0.276 262 S C 0.771 175.359 174.600 -0.020 0.000 1.339 262 S CA -0.198 58.010 58.200 0.013 0.000 1.039 262 S CB 0.978 64.165 63.200 -0.021 0.000 0.902 262 S HN 0.375 nan 8.310 nan 0.000 0.516 263 I N 2.566 123.125 120.570 -0.019 0.000 2.441 263 I HA 0.149 4.320 4.170 0.002 0.000 0.287 263 I C -0.123 175.974 176.117 -0.034 0.000 1.049 263 I CA -0.599 60.686 61.300 -0.025 0.000 1.381 263 I CB 0.826 38.815 38.000 -0.019 0.000 1.409 263 I HN 0.236 nan 8.210 nan 0.000 0.523 264 V N 7.414 127.307 119.914 -0.036 0.000 2.555 264 V HA 0.217 4.338 4.120 0.002 0.000 0.286 264 V C 0.252 176.334 176.094 -0.019 0.000 1.044 264 V CA -0.200 62.082 62.300 -0.029 0.000 1.026 264 V CB 1.156 32.964 31.823 -0.025 0.000 0.981 264 V HN 0.579 nan 8.190 nan 0.000 0.480 265 V N 1.532 121.441 119.914 -0.008 0.000 3.078 265 V HA 0.807 4.928 4.120 0.002 0.000 0.311 265 V C -0.613 175.472 176.094 -0.016 0.000 1.138 265 V CA -1.053 61.246 62.300 -0.001 0.000 1.007 265 V CB 2.088 33.923 31.823 0.020 0.000 1.045 265 V HN 0.790 nan 8.190 nan 0.000 0.432 266 D N 0.804 121.206 120.400 0.003 0.000 2.507 266 D HA 0.321 4.962 4.640 0.002 0.000 0.280 266 D C 0.679 176.984 176.300 0.008 0.000 1.219 266 D CA -0.616 53.374 54.000 -0.016 0.000 1.085 266 D CB 0.340 41.168 40.800 0.046 0.000 1.134 266 D HN 0.399 nan 8.370 nan 0.000 0.583 267 F N -0.828 119.152 119.950 0.051 0.000 2.546 267 F HA -0.044 4.483 4.527 0.001 0.000 0.298 267 F C 1.773 177.597 175.800 0.041 0.000 1.120 267 F CA 0.782 58.806 58.000 0.040 0.000 1.456 267 F CB 0.263 39.278 39.000 0.025 0.000 1.088 267 F HN 0.284 nan 8.300 nan 0.000 0.572 268 S N -1.231 114.608 115.700 0.233 0.000 2.575 268 S HA 0.148 4.619 4.470 0.002 0.000 0.237 268 S C 0.776 175.474 174.600 0.163 0.000 0.975 268 S CA -0.307 57.995 58.200 0.171 0.000 0.960 268 S CB 0.282 63.571 63.200 0.148 0.000 0.822 268 S HN 0.245 nan 8.310 nan 0.000 0.472 269 M N -0.363 119.331 119.600 0.157 0.000 2.939 269 M HA -0.140 4.341 4.480 0.002 0.000 0.202 269 M C -0.510 175.933 176.300 0.237 0.000 0.592 269 M CA 0.858 56.252 55.300 0.157 0.000 0.749 269 M CB -2.428 30.247 32.600 0.124 0.000 2.692 269 M HN 0.453 nan 8.290 nan 0.000 0.382 270 K N 1.867 122.396 120.400 0.215 0.000 2.379 270 K HA 0.335 4.656 4.320 0.002 0.000 0.284 270 K C 1.185 177.765 176.600 -0.033 0.000 1.044 270 K CA 0.374 56.714 56.287 0.089 0.000 0.974 270 K CB 0.951 33.505 32.500 0.090 0.000 0.962 270 K HN 0.488 nan 8.250 nan 0.000 0.474 271 T N -0.806 113.662 114.554 -0.143 0.000 2.729 271 T HA 0.009 4.360 4.350 0.002 0.000 0.298 271 T C 1.204 175.834 174.700 -0.117 0.000 1.013 271 T CA -0.539 61.488 62.100 -0.121 0.000 0.957 271 T CB 0.447 69.231 68.868 -0.141 0.000 1.130 271 T HN 0.650 nan 8.240 nan 0.000 0.526 272 N N -0.463 118.186 118.700 -0.084 0.000 2.461 272 N HA 0.026 4.767 4.740 0.002 0.000 0.188 272 N C -0.177 175.287 175.510 -0.076 0.000 1.134 272 N CA -0.136 52.875 53.050 -0.065 0.000 0.878 272 N CB -0.336 38.127 38.487 -0.041 0.000 0.972 272 N HN 0.385 nan 8.380 nan 0.000 0.456 273 V N 1.364 121.214 119.914 -0.107 0.000 2.427 273 V HA 0.185 4.306 4.120 0.002 0.000 0.286 273 V C 0.257 176.255 176.094 -0.159 0.000 1.034 273 V CA -0.841 61.407 62.300 -0.087 0.000 0.893 273 V CB 1.542 33.351 31.823 -0.024 0.000 0.982 273 V HN 0.138 nan 8.190 nan 0.000 0.452 274 Q N 2.577 122.308 119.800 -0.115 0.000 2.289 274 Q HA 0.407 4.748 4.340 0.002 0.000 0.273 274 Q C 1.257 177.102 176.000 -0.259 0.000 1.029 274 Q CA 0.976 56.678 55.803 -0.167 0.000 0.896 274 Q CB 0.665 29.397 28.738 -0.010 0.000 1.182 274 Q HN 1.182 nan 8.270 nan 0.000 0.385 275 G N 2.213 110.526 108.800 -0.812 0.000 2.175 275 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 275 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 275 G C -0.531 173.903 174.900 -0.778 0.000 0.982 275 G CA 0.001 44.509 45.100 -0.986 0.000 0.641 275 G HN 0.471 nan 8.290 nan 0.000 0.527 276 L N 0.753 121.393 121.223 -0.971 0.000 2.333 276 L HA 0.901 5.242 4.340 0.002 0.000 0.280 276 L C -0.696 175.561 176.870 -1.021 0.000 1.004 276 L CA -1.168 53.176 54.840 -0.826 0.000 0.820 276 L CB 0.879 42.687 42.059 -0.419 0.000 1.247 276 L HN 0.042 nan 8.230 nan 0.000 0.416 277 F N 3.364 123.186 119.950 -0.214 0.000 2.640 277 F HA 0.934 5.462 4.527 0.002 0.000 0.324 277 F C 0.081 175.816 175.800 -0.108 0.000 1.077 277 F CA -0.509 57.411 58.000 -0.133 0.000 0.965 277 F CB 1.926 40.856 39.000 -0.116 0.000 1.351 277 F HN 0.588 nan 8.300 nan 0.000 0.487 278 A N 0.626 123.524 122.820 0.131 0.000 2.572 278 A HA 0.979 5.300 4.320 0.002 0.000 0.295 278 A C -1.810 175.814 177.584 0.067 0.000 1.072 278 A CA -0.462 51.610 52.037 0.059 0.000 0.691 278 A CB 1.651 20.663 19.000 0.021 0.000 1.291 278 A HN 1.525 nan 8.150 nan 0.000 0.404 279 A N 0.105 122.957 122.820 0.053 0.000 2.540 279 A HA 0.968 5.289 4.320 0.002 0.000 0.297 279 A C 0.323 177.941 177.584 0.057 0.000 1.056 279 A CA 0.473 52.543 52.037 0.055 0.000 0.700 279 A CB 0.656 19.685 19.000 0.050 0.000 1.280 279 A HN 2.960 nan 8.150 nan 0.000 0.398 280 G N 1.311 110.149 108.800 0.064 0.000 2.512 280 G HA2 -0.033 3.928 3.960 0.002 0.000 0.210 280 G HA3 -0.033 3.928 3.960 0.002 0.000 0.210 280 G C 0.072 175.011 174.900 0.066 0.000 1.295 280 G CA 0.532 45.673 45.100 0.069 0.000 0.934 280 G HN 0.810 nan 8.290 nan 0.000 0.554 281 D N -0.350 120.096 120.400 0.076 0.000 2.309 281 D HA 0.005 4.646 4.640 0.002 0.000 0.212 281 D C 2.314 178.674 176.300 0.100 0.000 0.968 281 D CA 0.877 54.931 54.000 0.091 0.000 0.882 281 D CB 0.004 40.888 40.800 0.141 0.000 0.918 281 D HN 0.380 nan 8.370 nan 0.000 0.503 282 I N 0.856 121.473 120.570 0.077 0.000 2.361 282 I HA -0.154 4.017 4.170 0.002 0.000 0.251 282 I C 0.684 176.822 176.117 0.036 0.000 1.133 282 I CA 0.747 62.083 61.300 0.059 0.000 1.413 282 I CB -0.035 37.988 38.000 0.038 0.000 1.073 282 I HN -0.094 nan 8.210 nan 0.000 0.424 283 R N 1.200 121.716 120.500 0.027 0.000 2.549 283 R HA 0.453 4.794 4.340 0.002 0.000 0.267 283 R C 0.084 176.365 176.300 -0.033 0.000 1.045 283 R CA -0.670 55.432 56.100 0.003 0.000 1.115 283 R CB -0.495 29.816 30.300 0.017 0.000 1.121 283 R HN 0.277 nan 8.270 nan 0.000 0.543 284 I N -1.095 119.426 120.570 -0.083 0.000 2.826 284 I HA 0.086 4.257 4.170 0.002 0.000 0.295 284 I C -0.727 175.309 176.117 -0.135 0.000 1.213 284 I CA -0.079 61.066 61.300 -0.258 0.000 1.436 284 I CB -0.419 37.375 38.000 -0.344 0.000 1.348 284 I HN 0.777 nan 8.210 nan 0.000 0.570 285 F N 2.186 122.119 119.950 -0.028 0.000 2.953 285 F HA -0.229 4.300 4.527 0.002 0.000 0.292 285 F C 1.291 177.065 175.800 -0.043 0.000 0.747 285 F CA 0.561 58.533 58.000 -0.046 0.000 1.222 285 F CB -2.065 36.903 39.000 -0.055 0.000 1.457 285 F HN 0.859 nan 8.300 nan 0.000 0.383 286 A N 0.288 123.143 122.820 0.059 0.000 2.548 286 A HA 0.401 4.722 4.320 0.002 0.000 0.247 286 A C -0.793 176.801 177.584 0.016 0.000 1.067 286 A CA -0.439 51.625 52.037 0.044 0.000 0.757 286 A CB 0.004 19.018 19.000 0.024 0.000 0.996 286 A HN 0.125 nan 8.150 nan 0.000 0.504 287 P HA 0.001 nan 4.420 nan 0.000 0.226 287 P C -0.155 177.130 177.300 -0.025 0.000 1.153 287 P CA 0.550 63.648 63.100 -0.003 0.000 0.777 287 P CB -0.032 31.676 31.700 0.014 0.000 0.794 288 K N -1.402 118.993 120.400 -0.007 0.000 3.181 288 K HA -0.126 4.195 4.320 0.002 0.000 0.269 288 K C -0.340 176.273 176.600 0.023 0.000 1.097 288 K CA 0.315 56.600 56.287 -0.003 0.000 0.783 288 K CB -1.538 30.923 32.500 -0.065 0.000 1.267 288 K HN 0.268 nan 8.250 nan 0.000 0.484 289 Q N -0.420 119.409 119.800 0.048 0.000 2.387 289 Q HA 0.294 4.636 4.340 0.002 0.000 0.273 289 Q C 1.258 177.333 176.000 0.124 0.000 1.089 289 Q CA -0.576 55.272 55.803 0.075 0.000 0.824 289 Q CB 2.068 30.846 28.738 0.067 0.000 1.367 289 Q HN -0.009 nan 8.270 nan 0.000 0.443 290 V N 1.229 121.239 119.914 0.160 0.000 2.287 290 V HA -0.205 3.916 4.120 0.002 0.000 0.248 290 V C 2.090 178.433 176.094 0.414 0.000 1.053 290 V CA 1.917 64.350 62.300 0.222 0.000 1.027 290 V CB -0.365 31.573 31.823 0.193 0.000 0.646 290 V HN 0.647 nan 8.190 nan 0.000 0.447 291 V N -0.522 119.692 119.914 0.501 0.000 2.343 291 V HA -0.302 3.819 4.120 0.002 0.000 0.247 291 V C 2.445 178.690 176.094 0.251 0.000 1.051 291 V CA 2.687 65.245 62.300 0.430 0.000 1.036 291 V CB -0.360 31.514 31.823 0.085 0.000 0.654 291 V HN 0.761 nan 8.190 nan 0.000 0.451 292 C N 0.158 119.563 119.300 0.175 0.000 2.432 292 C HA -0.046 4.415 4.460 0.002 0.000 0.277 292 C C 3.027 178.096 174.990 0.131 0.000 1.249 292 C CA 0.798 59.891 59.018 0.125 0.000 1.725 292 C CB -1.659 26.135 27.740 0.090 0.000 2.028 292 C HN 0.689 nan 8.230 nan 0.000 0.477 293 A N 0.924 123.829 122.820 0.142 0.000 1.883 293 A HA -0.010 4.311 4.320 0.002 0.000 0.217 293 A C 2.395 180.075 177.584 0.161 0.000 1.186 293 A CA 2.412 54.526 52.037 0.130 0.000 0.624 293 A CB -1.051 18.017 19.000 0.113 0.000 0.822 293 A HN 0.610 nan 8.150 nan 0.000 0.444 294 A N -0.918 122.054 122.820 0.254 0.000 1.902 294 A HA -0.107 4.214 4.320 0.002 0.000 0.217 294 A C 2.493 180.176 177.584 0.165 0.000 1.181 294 A CA 2.233 54.461 52.037 0.317 0.000 0.623 294 A CB -1.035 18.315 19.000 0.584 0.000 0.818 294 A HN 0.615 nan 8.150 nan 0.000 0.443 295 S N -0.134 115.645 115.700 0.132 0.000 2.359 295 S HA -0.221 4.250 4.470 0.002 0.000 0.224 295 S C 1.685 176.285 174.600 0.001 0.000 1.035 295 S CA 1.888 60.110 58.200 0.037 0.000 1.018 295 S CB -0.579 62.651 63.200 0.051 0.000 0.876 295 S HN 0.562 nan 8.310 nan 0.000 0.448 296 D N 0.708 121.136 120.400 0.046 0.000 2.149 296 D HA -0.033 4.608 4.640 0.002 0.000 0.198 296 D C 2.079 178.380 176.300 0.000 0.000 0.990 296 D CA 1.324 55.346 54.000 0.037 0.000 0.839 296 D CB -1.061 39.777 40.800 0.063 0.000 0.948 296 D HN 0.544 nan 8.370 nan 0.000 0.460 297 G N 0.623 109.430 108.800 0.012 0.000 2.418 297 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 297 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 297 G C 1.724 176.561 174.900 -0.105 0.000 1.158 297 G CA 1.239 46.338 45.100 -0.002 0.000 0.771 297 G HN 0.402 nan 8.290 nan 0.000 0.545 298 A N 0.478 123.153 122.820 -0.240 0.000 1.877 298 A HA -0.085 4.236 4.320 0.002 0.000 0.216 298 A C 2.627 179.942 177.584 -0.449 0.000 1.186 298 A CA 2.868 54.495 52.037 -0.683 0.000 0.620 298 A CB -1.179 17.189 19.000 -1.052 0.000 0.822 298 A HN 0.535 nan 8.150 nan 0.000 0.443 299 T N -1.689 112.712 114.554 -0.255 0.000 2.904 299 T HA 0.138 4.489 4.350 0.002 0.000 0.267 299 T C 1.901 176.526 174.700 -0.125 0.000 1.059 299 T CA 1.699 63.706 62.100 -0.155 0.000 1.137 299 T CB -0.440 68.389 68.868 -0.065 0.000 0.879 299 T HN 0.544 nan 8.240 nan 0.000 0.467 300 A N 1.544 124.297 122.820 -0.113 0.000 1.902 300 A HA 0.294 4.616 4.320 0.002 0.000 0.217 300 A C 2.853 180.257 177.584 -0.300 0.000 1.181 300 A CA 1.994 53.934 52.037 -0.160 0.000 0.623 300 A CB -1.483 17.482 19.000 -0.058 0.000 0.818 300 A HN 0.804 nan 8.150 nan 0.000 0.443 301 A N -0.308 122.398 122.820 -0.191 0.000 1.902 301 A HA -0.056 4.265 4.320 0.002 0.000 0.217 301 A C 2.174 179.681 177.584 -0.128 0.000 1.181 301 A CA 1.519 53.472 52.037 -0.140 0.000 0.623 301 A CB -0.616 18.376 19.000 -0.013 0.000 0.818 301 A HN 0.480 nan 8.150 nan 0.000 0.443 302 L N -0.441 120.714 121.223 -0.113 0.000 2.046 302 L HA -0.186 4.155 4.340 0.002 0.000 0.208 302 L C 2.857 179.672 176.870 -0.091 0.000 1.077 302 L CA 1.610 56.413 54.840 -0.061 0.000 0.747 302 L CB -0.438 41.588 42.059 -0.054 0.000 0.896 302 L HN 0.329 nan 8.230 nan 0.000 0.432 303 S N -0.771 114.816 115.700 -0.189 0.000 2.383 303 S HA -0.131 4.340 4.470 0.002 0.000 0.227 303 S C 2.034 176.406 174.600 -0.382 0.000 1.026 303 S CA 0.985 59.048 58.200 -0.229 0.000 0.981 303 S CB -0.173 62.879 63.200 -0.246 0.000 0.818 303 S HN 0.149 nan 8.310 nan 0.000 0.472 304 V N 2.153 121.685 119.914 -0.635 0.000 2.295 304 V HA -0.193 3.928 4.120 0.002 0.000 0.246 304 V C 2.067 178.164 176.094 0.006 0.000 1.049 304 V CA 1.639 63.693 62.300 -0.411 0.000 1.024 304 V CB -0.636 30.992 31.823 -0.326 0.000 0.648 304 V HN 0.428 nan 8.190 nan 0.000 0.447 305 I N -0.107 120.458 120.570 -0.010 0.000 2.118 305 I HA -0.285 3.886 4.170 0.002 0.000 0.241 305 I C 2.600 178.782 176.117 0.108 0.000 1.070 305 I CA 1.975 63.308 61.300 0.055 0.000 1.327 305 I CB -0.511 37.509 38.000 0.034 0.000 1.034 305 I HN 0.237 nan 8.210 nan 0.000 0.405 306 S N -0.378 115.394 115.700 0.120 0.000 2.370 306 S HA -0.258 4.213 4.470 0.002 0.000 0.226 306 S C 1.974 176.760 174.600 0.310 0.000 1.033 306 S CA 1.482 59.796 58.200 0.189 0.000 1.011 306 S CB -0.552 62.765 63.200 0.195 0.000 0.852 306 S HN 0.446 nan 8.310 nan 0.000 0.457 307 Y N 2.131 122.564 120.300 0.222 0.000 2.165 307 Y HA -0.085 4.466 4.550 0.002 0.000 0.286 307 Y C 1.839 177.965 175.900 0.377 0.000 1.155 307 Y CA 1.309 59.614 58.100 0.342 0.000 1.164 307 Y CB -0.395 38.268 38.460 0.338 0.000 0.978 307 Y HN 0.148 nan 8.280 nan 0.000 0.513 308 L N -0.237 121.143 121.223 0.261 0.000 2.291 308 L HA -0.146 4.196 4.340 0.002 0.000 0.214 308 L C 2.176 179.097 176.870 0.085 0.000 1.120 308 L CA 1.211 56.137 54.840 0.144 0.000 0.799 308 L CB -0.376 41.790 42.059 0.179 0.000 0.925 308 L HN 0.246 nan 8.230 nan 0.000 0.446 309 E N -0.989 119.266 120.200 0.092 0.000 2.072 309 E HA -0.175 4.176 4.350 0.002 0.000 0.190 309 E C 2.070 178.652 176.600 -0.029 0.000 0.982 309 E CA 0.615 57.028 56.400 0.023 0.000 0.803 309 E CB 0.082 29.786 29.700 0.007 0.000 0.755 309 E HN 0.391 nan 8.360 nan 0.000 0.453 310 H N -0.858 118.187 119.070 -0.043 0.000 2.545 310 H HA 0.035 4.592 4.556 0.002 0.000 0.282 310 H C 0.118 175.132 175.328 -0.523 0.000 1.020 310 H CA 1.016 56.933 56.048 -0.218 0.000 1.243 310 H CB 0.266 29.927 29.762 -0.167 0.000 1.377 310 H HN 0.152 nan 8.280 nan 0.000 0.581 311 H N 0.000 119.006 119.070 -0.106 0.000 2.539 311 H HA 0.000 4.557 4.556 0.002 0.000 0.296 311 H CA 0.000 55.946 56.048 -0.170 0.000 1.023 311 H CB 0.000 29.468 29.762 -0.491 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496