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 2i2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYG IGKKEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIED 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 K N 1.850 122.210 120.400 -0.067 0.000 2.401 2 K HA 0.457 4.780 4.320 0.005 0.000 0.278 2 K C -1.242 175.258 176.600 -0.167 0.000 1.018 2 K CA 0.119 56.332 56.287 -0.123 0.000 0.981 2 K CB 0.272 32.672 32.500 -0.167 0.000 0.933 2 K HN 0.608 nan 8.250 nan 0.000 0.477 3 Y N 0.017 120.072 120.300 -0.409 0.000 2.669 3 Y HA 0.692 5.244 4.550 0.005 0.000 0.335 3 Y C -0.921 174.572 175.900 -0.680 0.000 1.116 3 Y CA -1.766 56.031 58.100 -0.505 0.000 1.081 3 Y CB 1.217 39.337 38.460 -0.567 0.000 1.297 3 Y HN 0.529 nan 8.280 nan 0.000 0.484 4 M N 1.143 120.357 119.600 -0.644 0.000 2.578 4 M HA 0.754 5.237 4.480 0.005 0.000 0.276 4 M C -2.377 173.849 176.300 -0.122 0.000 1.245 4 M CA -0.875 53.928 55.300 -0.828 0.000 0.871 4 M CB 2.223 34.404 32.600 -0.698 0.000 1.722 4 M HN 0.552 nan 8.290 nan 0.000 0.473 5 I N 1.602 122.248 120.570 0.128 0.000 2.447 5 I HA 0.576 4.749 4.170 0.005 0.000 0.287 5 I C -0.410 175.838 176.117 0.218 0.000 1.023 5 I CA -0.725 60.720 61.300 0.243 0.000 1.083 5 I CB 2.432 40.647 38.000 0.359 0.000 1.245 5 I HN 0.947 nan 8.210 nan 0.000 0.434 6 T N 1.505 116.166 114.554 0.178 0.000 2.907 6 T HA 0.563 4.916 4.350 0.005 0.000 0.284 6 T C -0.178 174.614 174.700 0.152 0.000 1.004 6 T CA -0.692 61.506 62.100 0.163 0.000 1.063 6 T CB 1.887 70.848 68.868 0.154 0.000 0.992 6 T HN 0.515 nan 8.240 nan 0.000 0.483 7 S N 0.445 116.222 115.700 0.128 0.000 2.542 7 S HA 0.361 4.834 4.470 0.005 0.000 0.293 7 S C 0.976 175.634 174.600 0.096 0.000 1.089 7 S CA -0.969 57.299 58.200 0.113 0.000 0.961 7 S CB 1.700 64.959 63.200 0.098 0.000 1.062 7 S HN 0.941 nan 8.310 nan 0.000 0.483 8 K N 2.584 123.040 120.400 0.095 0.000 2.281 8 K HA -0.014 4.308 4.320 0.005 0.000 0.203 8 K C 1.199 177.835 176.600 0.060 0.000 1.046 8 K CA 1.645 57.979 56.287 0.079 0.000 0.938 8 K CB -0.746 31.804 32.500 0.083 0.000 0.737 8 K HN 1.281 nan 8.250 nan 0.000 0.458 9 G N 1.920 110.755 108.800 0.058 0.000 2.157 9 G HA2 -0.227 3.735 3.960 0.005 0.000 0.239 9 G HA3 -0.227 3.735 3.960 0.005 0.000 0.239 9 G C -0.313 174.610 174.900 0.039 0.000 0.982 9 G CA 0.374 45.502 45.100 0.046 0.000 0.650 9 G HN 0.666 nan 8.290 nan 0.000 0.527 10 D N -0.040 120.385 120.400 0.041 0.000 2.387 10 D HA 0.324 4.967 4.640 0.005 0.000 0.251 10 D C 1.134 177.454 176.300 0.032 0.000 1.141 10 D CA -0.127 53.894 54.000 0.034 0.000 0.987 10 D CB 0.759 41.580 40.800 0.035 0.000 1.116 10 D HN 0.204 nan 8.370 nan 0.000 0.491 11 E N 0.156 120.371 120.200 0.026 0.000 2.086 11 E HA -0.303 4.050 4.350 0.005 0.000 0.200 11 E C 1.782 178.397 176.600 0.024 0.000 1.012 11 E CA 1.659 58.072 56.400 0.022 0.000 0.812 11 E CB 0.086 29.797 29.700 0.018 0.000 0.743 11 E HN 0.501 nan 8.360 nan 0.000 0.453 12 K N -0.385 120.030 120.400 0.026 0.000 2.057 12 K HA -0.104 4.219 4.320 0.005 0.000 0.207 12 K C 2.192 178.810 176.600 0.031 0.000 1.049 12 K CA 1.584 57.886 56.287 0.025 0.000 0.931 12 K CB 0.031 32.547 32.500 0.026 0.000 0.714 12 K HN 0.017 nan 8.250 nan 0.000 0.440 13 S N 1.018 116.743 115.700 0.042 0.000 2.395 13 S HA -0.077 4.395 4.470 0.005 0.000 0.225 13 S C 1.208 175.841 174.600 0.055 0.000 1.027 13 S CA 1.092 59.325 58.200 0.054 0.000 0.965 13 S CB -0.147 63.094 63.200 0.069 0.000 0.812 13 S HN 0.339 nan 8.310 nan 0.000 0.482 14 D N 1.843 122.271 120.400 0.047 0.000 2.117 14 D HA -0.025 4.618 4.640 0.005 0.000 0.198 14 D C 2.368 178.690 176.300 0.036 0.000 0.982 14 D CA 1.251 55.277 54.000 0.044 0.000 0.828 14 D CB -0.768 40.053 40.800 0.035 0.000 0.967 14 D HN 0.366 nan 8.370 nan 0.000 0.464 15 L N 0.338 121.577 121.223 0.027 0.000 2.056 15 L HA -0.000 4.343 4.340 0.005 0.000 0.207 15 L C 2.556 179.436 176.870 0.016 0.000 1.078 15 L CA 1.453 56.304 54.840 0.018 0.000 0.749 15 L CB -1.590 40.476 42.059 0.011 0.000 0.901 15 L HN 0.091 nan 8.230 nan 0.000 0.433 16 L N -0.804 120.430 121.223 0.019 0.000 2.083 16 L HA -0.130 4.212 4.340 0.005 0.000 0.209 16 L C 2.825 179.711 176.870 0.026 0.000 1.083 16 L CA 2.188 57.035 54.840 0.011 0.000 0.752 16 L CB -0.651 41.415 42.059 0.011 0.000 0.899 16 L HN 0.584 nan 8.230 nan 0.000 0.433 17 R N -0.717 119.817 120.500 0.057 0.000 2.080 17 R HA -0.171 4.171 4.340 0.005 0.000 0.236 17 R C 2.279 178.635 176.300 0.095 0.000 1.137 17 R CA 1.926 58.085 56.100 0.099 0.000 0.943 17 R CB -0.412 29.956 30.300 0.113 0.000 0.846 17 R HN 0.390 nan 8.270 nan 0.000 0.431 18 L N 0.852 122.110 121.223 0.058 0.000 2.046 18 L HA -0.196 4.146 4.340 0.005 0.000 0.208 18 L C 2.192 179.082 176.870 0.034 0.000 1.077 18 L CA 1.147 56.013 54.840 0.043 0.000 0.747 18 L CB -0.627 41.444 42.059 0.020 0.000 0.896 18 L HN 0.285 nan 8.230 nan 0.000 0.432 19 N N 0.067 118.773 118.700 0.011 0.000 2.069 19 N HA -0.190 4.553 4.740 0.005 0.000 0.191 19 N C 1.885 177.363 175.510 -0.052 0.000 1.031 19 N CA 1.536 54.574 53.050 -0.020 0.000 0.852 19 N CB -0.211 38.255 38.487 -0.035 0.000 1.018 19 N HN 0.280 nan 8.380 nan 0.000 0.423 20 M N -0.159 119.407 119.600 -0.058 0.000 2.175 20 M HA -0.064 4.419 4.480 0.005 0.000 0.264 20 M C 1.918 178.184 176.300 -0.057 0.000 1.063 20 M CA 1.060 56.254 55.300 -0.177 0.000 1.119 20 M CB -0.235 32.292 32.600 -0.122 0.000 1.377 20 M HN 0.108 nan 8.290 nan 0.000 0.415 21 I N 0.159 120.843 120.570 0.191 0.000 2.179 21 I HA -0.262 3.911 4.170 0.005 0.000 0.242 21 I C 2.736 178.992 176.117 0.231 0.000 1.088 21 I CA 1.255 62.774 61.300 0.365 0.000 1.357 21 I CB -0.568 37.599 38.000 0.277 0.000 1.051 21 I HN 0.252 nan 8.210 nan 0.000 0.409 22 A N 0.999 123.879 122.820 0.101 0.000 1.877 22 A HA -0.144 4.178 4.320 0.005 0.000 0.216 22 A C 2.454 180.062 177.584 0.040 0.000 1.186 22 A CA 1.937 54.009 52.037 0.059 0.000 0.620 22 A CB -1.506 17.505 19.000 0.018 0.000 0.822 22 A HN 0.458 nan 8.150 nan 0.000 0.443 23 G N -1.255 107.526 108.800 -0.033 0.000 2.469 23 G HA2 -0.249 3.714 3.960 0.005 0.000 0.219 23 G HA3 -0.249 3.714 3.960 0.005 0.000 0.219 23 G C 1.419 176.340 174.900 0.035 0.000 1.150 23 G CA 1.100 46.152 45.100 -0.080 0.000 0.763 23 G HN 0.508 nan 8.290 nan 0.000 0.561 24 F N 1.271 121.273 119.950 0.086 0.000 2.451 24 F HA 0.081 4.611 4.527 0.004 0.000 0.299 24 F C 2.781 178.684 175.800 0.172 0.000 1.101 24 F CA 0.148 58.206 58.000 0.096 0.000 1.436 24 F CB 0.177 39.069 39.000 -0.180 0.000 1.074 24 F HN 0.234 nan 8.300 nan 0.000 0.553 25 G N -0.427 108.545 108.800 0.287 0.000 2.471 25 G HA2 -0.166 3.797 3.960 0.005 0.000 0.219 25 G HA3 -0.166 3.797 3.960 0.005 0.000 0.219 25 G C 1.367 176.315 174.900 0.080 0.000 1.125 25 G CA 0.414 45.621 45.100 0.178 0.000 0.775 25 G HN 0.212 nan 8.290 nan 0.000 0.548 26 E N -0.441 119.758 120.200 -0.002 0.000 2.489 26 E HA 0.131 4.484 4.350 0.005 0.000 0.193 26 E C -0.182 176.148 176.600 -0.450 0.000 1.057 26 E CA 0.169 56.420 56.400 -0.249 0.000 0.866 26 E CB 0.050 29.518 29.700 -0.388 0.000 0.916 26 E HN 0.577 nan 8.360 nan 0.000 0.500 27 Y N -0.129 120.222 120.300 0.086 0.000 2.914 27 Y HA 0.412 4.965 4.550 0.005 0.000 0.315 27 Y C -0.350 175.601 175.900 0.086 0.000 1.345 27 Y CA -1.529 56.623 58.100 0.087 0.000 1.121 27 Y CB 0.945 39.475 38.460 0.117 0.000 1.363 27 Y HN -0.269 nan 8.280 nan 0.000 0.566 28 D N 0.283 120.841 120.400 0.263 0.000 2.479 28 D HA 0.489 5.132 4.640 0.005 0.000 0.246 28 D C -1.539 174.824 176.300 0.105 0.000 1.336 28 D CA -0.399 53.694 54.000 0.155 0.000 0.967 28 D CB 0.480 41.343 40.800 0.105 0.000 1.275 28 D HN 0.458 nan 8.370 nan 0.000 0.577 29 M N 1.810 121.450 119.600 0.067 0.000 4.023 29 M HA -0.104 4.379 4.480 0.005 0.000 0.157 29 M C -1.166 175.242 176.300 0.181 0.000 1.528 29 M CA 0.470 55.822 55.300 0.086 0.000 1.090 29 M CB -1.882 30.767 32.600 0.083 0.000 1.344 29 M HN 0.706 nan 8.290 nan 0.000 0.221 30 E N 2.403 122.707 120.200 0.173 0.000 2.246 30 E HA 0.441 4.794 4.350 0.005 0.000 0.266 30 E C -1.567 175.002 176.600 -0.052 0.000 0.880 30 E CA -0.662 55.806 56.400 0.113 0.000 0.762 30 E CB 1.777 31.498 29.700 0.035 0.000 1.180 30 E HN 0.486 nan 8.360 nan 0.000 0.416 31 Y N 3.670 123.817 120.300 -0.255 0.000 2.465 31 Y HA 0.181 4.733 4.550 0.004 0.000 0.331 31 Y C -0.573 175.114 175.900 -0.356 0.000 1.102 31 Y CA 0.673 58.398 58.100 -0.625 0.000 1.358 31 Y CB 0.642 38.834 38.460 -0.448 0.000 1.213 31 Y HN 0.408 nan 8.280 nan 0.000 0.525 32 D N 4.766 124.779 120.400 -0.645 0.000 2.452 32 D HA 0.066 4.709 4.640 0.005 0.000 0.226 32 D C -0.809 175.247 176.300 -0.406 0.000 1.366 32 D CA -0.516 53.291 54.000 -0.322 0.000 0.986 32 D CB 0.748 41.422 40.800 -0.211 0.000 1.420 32 D HN 0.713 nan 8.370 nan 0.000 0.583 33 D N 1.854 122.127 120.400 -0.212 0.000 2.328 33 D HA 0.026 4.669 4.640 0.005 0.000 0.221 33 D C 1.229 177.582 176.300 0.088 0.000 1.072 33 D CA 0.080 54.029 54.000 -0.085 0.000 0.850 33 D CB 0.514 41.353 40.800 0.064 0.000 0.922 33 D HN 0.153 nan 8.370 nan 0.000 0.516 34 V N 0.074 119.999 119.914 0.018 0.000 2.581 34 V HA 0.120 4.243 4.120 0.005 0.000 0.240 34 V C 0.892 177.011 176.094 0.042 0.000 1.054 34 V CA 0.699 63.032 62.300 0.055 0.000 1.076 34 V CB -0.186 31.645 31.823 0.014 0.000 0.748 34 V HN 0.131 nan 8.190 nan 0.000 0.474 35 E N 1.271 121.439 120.200 -0.054 0.000 3.786 35 E HA 0.243 4.596 4.350 0.005 0.000 0.215 35 E C -2.656 173.827 176.600 -0.195 0.000 1.188 35 E CA -1.615 54.728 56.400 -0.095 0.000 1.248 35 E CB 1.181 30.840 29.700 -0.069 0.000 1.260 35 E HN 0.449 nan 8.360 nan 0.000 0.426 36 P HA 0.060 nan 4.420 nan 0.000 0.274 36 P C -0.050 177.032 177.300 -0.364 0.000 1.231 36 P CA 0.062 62.916 63.100 -0.410 0.000 0.790 36 P CB 1.297 32.625 31.700 -0.620 0.000 0.951 37 E N 0.585 120.609 120.200 -0.293 0.000 2.431 37 E HA 0.158 4.510 4.350 0.005 0.000 0.200 37 E C 0.230 176.655 176.600 -0.292 0.000 0.995 37 E CA 0.296 56.547 56.400 -0.249 0.000 0.915 37 E CB 0.266 29.875 29.700 -0.151 0.000 0.930 37 E HN 0.354 nan 8.360 nan 0.000 0.496 38 I N 1.829 122.212 120.570 -0.312 0.000 2.436 38 I HA 0.286 4.459 4.170 0.005 0.000 0.289 38 I C -0.576 175.311 176.117 -0.384 0.000 1.010 38 I CA -0.854 60.254 61.300 -0.320 0.000 1.098 38 I CB 1.885 39.751 38.000 -0.224 0.000 1.266 38 I HN -0.256 nan 8.210 nan 0.000 0.434 39 V N 7.257 126.888 119.914 -0.471 0.000 2.378 39 V HA 0.476 4.599 4.120 0.005 0.000 0.288 39 V C 0.037 176.076 176.094 -0.090 0.000 1.016 39 V CA -0.468 61.600 62.300 -0.386 0.000 0.840 39 V CB 2.054 33.482 31.823 -0.658 0.000 0.994 39 V HN 0.454 nan 8.190 nan 0.000 0.431 40 I N 3.541 124.129 120.570 0.030 0.000 2.354 40 I HA 0.423 4.596 4.170 0.005 0.000 0.292 40 I C 0.342 176.569 176.117 0.184 0.000 0.989 40 I CA 0.065 61.451 61.300 0.143 0.000 1.188 40 I CB 1.870 39.961 38.000 0.152 0.000 1.342 40 I HN 0.553 nan 8.210 nan 0.000 0.457 41 S N 7.113 122.969 115.700 0.261 0.000 2.437 41 S HA 0.680 5.153 4.470 0.005 0.000 0.305 41 S C -0.561 174.201 174.600 0.269 0.000 1.109 41 S CA -0.526 57.835 58.200 0.268 0.000 1.099 41 S CB 0.418 63.826 63.200 0.347 0.000 1.004 41 S HN 0.408 nan 8.310 nan 0.000 0.475 42 I N 4.671 125.366 120.570 0.208 0.000 2.418 42 I HA 0.669 4.841 4.170 0.005 0.000 0.287 42 I C 0.842 177.058 176.117 0.164 0.000 1.008 42 I CA -0.443 60.962 61.300 0.176 0.000 1.104 42 I CB 1.350 39.427 38.000 0.129 0.000 1.264 42 I HN 0.893 nan 8.210 nan 0.000 0.438 43 G N 4.381 113.286 108.800 0.174 0.000 2.104 43 G HA2 0.315 4.278 3.960 0.005 0.000 0.055 43 G HA3 0.315 4.278 3.960 0.005 0.000 0.055 43 G C -0.422 174.590 174.900 0.187 0.000 0.815 43 G CA 0.091 45.286 45.100 0.158 0.000 1.125 43 G HN 0.835 nan 8.290 nan 0.000 0.379 44 G N -1.202 107.715 108.800 0.195 0.000 3.222 44 G HA2 0.511 4.474 3.960 0.005 0.000 0.263 44 G HA3 0.511 4.474 3.960 0.005 0.000 0.263 44 G C -0.123 174.930 174.900 0.256 0.000 1.312 44 G CA 0.856 46.073 45.100 0.194 0.000 0.934 44 G HN 0.254 nan 8.290 nan 0.000 0.577 45 D N -0.181 120.360 120.400 0.235 0.000 2.178 45 D HA -0.041 4.602 4.640 0.005 0.000 0.202 45 D C 2.447 178.962 176.300 0.358 0.000 0.974 45 D CA 1.434 55.640 54.000 0.344 0.000 0.841 45 D CB -0.322 40.653 40.800 0.291 0.000 0.953 45 D HN 0.394 nan 8.370 nan 0.000 0.478 46 G N 0.223 109.164 108.800 0.235 0.000 2.402 46 G HA2 -0.224 3.739 3.960 0.005 0.000 0.216 46 G HA3 -0.224 3.739 3.960 0.005 0.000 0.216 46 G C 1.695 176.696 174.900 0.167 0.000 1.162 46 G CA 1.290 46.492 45.100 0.171 0.000 0.777 46 G HN 0.212 nan 8.290 nan 0.000 0.539 47 T N 0.684 115.350 114.554 0.186 0.000 2.720 47 T HA -0.150 4.203 4.350 0.005 0.000 0.268 47 T C 1.939 176.779 174.700 0.233 0.000 1.037 47 T CA 1.176 63.386 62.100 0.184 0.000 1.144 47 T CB -0.299 68.686 68.868 0.196 0.000 0.864 47 T HN 0.260 nan 8.240 nan 0.000 0.444 48 F N 1.261 121.317 119.950 0.177 0.000 2.146 48 F HA 0.064 4.594 4.527 0.004 0.000 0.298 48 F C 1.932 177.790 175.800 0.098 0.000 1.096 48 F CA 0.927 59.030 58.000 0.172 0.000 1.275 48 F CB -0.286 38.850 39.000 0.227 0.000 1.008 48 F HN 0.026 nan 8.300 nan 0.000 0.480 49 L N -0.742 120.669 121.223 0.313 0.000 2.083 49 L HA -0.237 4.106 4.340 0.005 0.000 0.209 49 L C 2.494 179.536 176.870 0.286 0.000 1.083 49 L CA 1.379 56.373 54.840 0.256 0.000 0.752 49 L CB -0.781 41.458 42.059 0.300 0.000 0.899 49 L HN 0.065 nan 8.230 nan 0.000 0.433 50 S N -0.257 115.559 115.700 0.194 0.000 2.368 50 S HA -0.139 4.334 4.470 0.005 0.000 0.224 50 S C 2.195 176.862 174.600 0.112 0.000 1.029 50 S CA 1.104 59.395 58.200 0.152 0.000 0.988 50 S CB -0.248 63.002 63.200 0.084 0.000 0.838 50 S HN 0.503 nan 8.310 nan 0.000 0.462 51 A N 1.098 123.959 122.820 0.069 0.000 1.902 51 A HA -0.081 4.242 4.320 0.005 0.000 0.217 51 A C 1.905 179.587 177.584 0.162 0.000 1.181 51 A CA 1.497 53.599 52.037 0.109 0.000 0.623 51 A CB -0.870 18.156 19.000 0.044 0.000 0.818 51 A HN 0.536 nan 8.150 nan 0.000 0.443 52 F N 0.129 119.898 119.950 -0.301 0.000 2.134 52 F HA -0.207 4.322 4.527 0.003 0.000 0.299 52 F C 2.354 178.013 175.800 -0.235 0.000 1.097 52 F CA 2.202 59.905 58.000 -0.496 0.000 1.264 52 F CB -0.348 38.173 39.000 -0.798 0.000 1.001 52 F HN 0.361 nan 8.300 nan 0.000 0.479 53 H N -0.138 118.841 119.070 -0.151 0.000 2.462 53 H HA -0.097 4.464 4.556 0.009 0.000 0.292 53 H C 2.202 177.401 175.328 -0.215 0.000 1.049 53 H CA 1.420 57.337 56.048 -0.219 0.000 1.334 53 H CB -0.382 29.387 29.762 0.012 0.000 1.404 53 H HN 0.496 nan 8.280 nan 0.000 0.544 54 Q N 0.259 119.995 119.800 -0.107 0.000 2.135 54 Q HA -0.172 4.171 4.340 0.005 0.000 0.204 54 Q C 0.309 175.966 176.000 -0.571 0.000 0.981 54 Q CA 1.420 57.010 55.803 -0.355 0.000 0.856 54 Q CB 0.192 28.649 28.738 -0.467 0.000 0.902 54 Q HN 0.431 nan 8.270 nan 0.000 0.425 55 Y N -0.158 120.092 120.300 -0.082 0.000 2.734 55 Y HA 0.147 4.701 4.550 0.006 0.000 0.278 55 Y C 0.695 176.505 175.900 -0.148 0.000 1.108 55 Y CA -0.185 57.870 58.100 -0.075 0.000 1.211 55 Y CB 0.322 38.774 38.460 -0.014 0.000 1.182 55 Y HN 0.286 nan 8.280 nan 0.000 0.547 56 E N -0.993 119.080 120.200 -0.212 0.000 2.482 56 E HA -0.109 4.244 4.350 0.005 0.000 0.196 56 E C 0.907 177.416 176.600 -0.151 0.000 1.047 56 E CA 0.811 56.993 56.400 -0.363 0.000 0.869 56 E CB 0.199 29.545 29.700 -0.591 0.000 0.836 56 E HN 0.183 nan 8.360 nan 0.000 0.520 57 E N 0.833 120.992 120.200 -0.069 0.000 2.442 57 E HA 0.096 4.449 4.350 0.005 0.000 0.195 57 E C 0.895 177.499 176.600 0.007 0.000 1.030 57 E CA 0.399 56.783 56.400 -0.026 0.000 0.869 57 E CB 0.338 30.023 29.700 -0.024 0.000 0.857 57 E HN 0.217 nan 8.360 nan 0.000 0.505 58 R N -0.279 120.241 120.500 0.035 0.000 2.577 58 R HA 0.294 4.637 4.340 0.005 0.000 0.344 58 R C 1.312 177.640 176.300 0.047 0.000 1.037 58 R CA -0.108 56.012 56.100 0.035 0.000 1.102 58 R CB 0.330 30.652 30.300 0.036 0.000 1.313 58 R HN 0.103 nan 8.270 nan 0.000 0.561 59 L N 0.661 121.939 121.223 0.091 0.000 2.089 59 L HA -0.250 4.093 4.340 0.005 0.000 0.213 59 L C 1.793 178.801 176.870 0.230 0.000 1.079 59 L CA 1.337 56.291 54.840 0.191 0.000 0.758 59 L CB -0.296 41.862 42.059 0.164 0.000 0.891 59 L HN 0.194 nan 8.230 nan 0.000 0.433 60 D N -0.191 120.295 120.400 0.145 0.000 2.347 60 D HA -0.110 4.533 4.640 0.005 0.000 0.215 60 D C 1.421 177.705 176.300 -0.025 0.000 0.976 60 D CA 0.768 54.831 54.000 0.105 0.000 0.884 60 D CB 0.266 41.111 40.800 0.076 0.000 0.915 60 D HN 0.354 nan 8.370 nan 0.000 0.526 61 E N -0.986 119.196 120.200 -0.030 0.000 2.526 61 E HA 0.313 4.666 4.350 0.005 0.000 0.208 61 E C -0.016 176.500 176.600 -0.139 0.000 0.997 61 E CA -0.044 56.304 56.400 -0.086 0.000 0.961 61 E CB 1.417 31.072 29.700 -0.075 0.000 1.030 61 E HN 0.218 nan 8.360 nan 0.000 0.483 62 I N 0.579 121.063 120.570 -0.144 0.000 2.646 62 I HA 0.604 4.777 4.170 0.005 0.000 0.299 62 I C -0.823 175.155 176.117 -0.232 0.000 1.036 62 I CA -1.346 59.771 61.300 -0.305 0.000 1.074 62 I CB 2.063 39.734 38.000 -0.549 0.000 1.258 62 I HN -0.118 nan 8.210 nan 0.000 0.430 63 A N 5.554 128.191 122.820 -0.305 0.000 2.319 63 A HA 0.752 5.075 4.320 0.005 0.000 0.310 63 A C -1.082 176.345 177.584 -0.261 0.000 1.152 63 A CA -0.323 51.620 52.037 -0.156 0.000 0.783 63 A CB 0.394 19.341 19.000 -0.088 0.000 1.184 63 A HN 0.503 nan 8.150 nan 0.000 0.474 64 F N 1.325 121.228 119.950 -0.078 0.000 2.377 64 F HA 0.700 5.230 4.527 0.005 0.000 0.328 64 F C 0.306 176.272 175.800 0.276 0.000 1.094 64 F CA -0.151 57.859 58.000 0.017 0.000 1.093 64 F CB 1.450 40.416 39.000 -0.057 0.000 1.214 64 F HN 0.342 nan 8.300 nan 0.000 0.518 65 I N 0.723 121.628 120.570 0.558 0.000 2.722 65 I HA 0.565 4.738 4.170 0.005 0.000 0.295 65 I C -0.269 176.240 176.117 0.653 0.000 1.161 65 I CA -0.517 61.132 61.300 0.582 0.000 1.032 65 I CB 2.330 40.518 38.000 0.313 0.000 1.244 65 I HN 0.639 nan 8.210 nan 0.000 0.421 66 G N 5.493 114.696 108.800 0.671 0.000 2.495 66 G HA2 0.840 4.803 3.960 0.005 0.000 0.318 66 G HA3 0.840 4.803 3.960 0.005 0.000 0.318 66 G C -1.156 174.027 174.900 0.473 0.000 1.257 66 G CA -0.481 44.979 45.100 0.599 0.000 0.962 66 G HN 0.440 nan 8.290 nan 0.000 0.483 67 I N 1.302 122.084 120.570 0.353 0.000 2.433 67 I HA 0.285 4.458 4.170 0.005 0.000 0.292 67 I C -0.506 175.742 176.117 0.218 0.000 1.001 67 I CA -1.102 60.349 61.300 0.250 0.000 1.119 67 I CB 2.235 40.315 38.000 0.133 0.000 1.289 67 I HN 0.752 nan 8.210 nan 0.000 0.438 68 H N 1.744 120.916 119.070 0.169 0.000 2.519 68 H HA 0.375 4.934 4.556 0.005 0.000 0.316 68 H C 0.578 175.956 175.328 0.084 0.000 1.065 68 H CA -0.770 55.346 56.048 0.113 0.000 1.264 68 H CB 1.007 30.809 29.762 0.068 0.000 1.413 68 H HN 0.609 nan 8.280 nan 0.000 0.465 69 T N 0.106 114.738 114.554 0.130 0.000 3.100 69 T HA 0.268 4.621 4.350 0.005 0.000 0.253 69 T C 1.058 175.821 174.700 0.105 0.000 1.118 69 T CA 0.221 62.365 62.100 0.074 0.000 1.058 69 T CB 0.107 69.014 68.868 0.064 0.000 0.953 69 T HN 0.744 nan 8.240 nan 0.000 0.515 70 G N 0.193 109.092 108.800 0.165 0.000 3.407 70 G HA2 0.501 4.464 3.960 0.005 0.000 0.187 70 G HA3 0.501 4.464 3.960 0.005 0.000 0.187 70 G C -0.013 174.991 174.900 0.175 0.000 1.262 70 G CA -0.221 44.956 45.100 0.128 0.000 0.808 70 G HN 0.700 nan 8.290 nan 0.000 0.687 71 H N -1.053 118.034 119.070 0.028 0.000 3.115 71 H HA 0.373 4.932 4.556 0.005 0.000 0.324 71 H C 0.939 176.103 175.328 -0.274 0.000 1.007 71 H CA 0.523 56.489 56.048 -0.137 0.000 1.385 71 H CB -0.098 29.571 29.762 -0.154 0.000 1.351 71 H HN 1.274 nan 8.280 nan 0.000 0.592 72 L N 2.398 122.904 121.223 -1.195 0.000 3.677 72 L HA -0.104 4.239 4.340 0.005 0.000 0.593 72 L C 1.030 177.549 176.870 -0.584 0.000 1.057 72 L CA 1.334 55.592 54.840 -0.971 0.000 0.993 72 L CB -1.007 40.679 42.059 -0.622 0.000 1.143 72 L HN 1.414 nan 8.230 nan 0.000 0.745 73 G N 1.996 110.513 108.800 -0.472 0.000 2.601 73 G HA2 0.527 4.490 3.960 0.005 0.000 0.317 73 G HA3 0.527 4.490 3.960 0.005 0.000 0.317 73 G C 0.275 174.840 174.900 -0.559 0.000 1.246 73 G CA -0.478 44.410 45.100 -0.354 0.000 1.012 73 G HN 0.267 nan 8.290 nan 0.000 0.494 74 F N -1.380 118.300 119.950 -0.449 0.000 2.664 74 F HA 0.198 4.728 4.527 0.005 0.000 0.296 74 F C 1.625 176.996 175.800 -0.714 0.000 1.125 74 F CA 0.479 58.109 58.000 -0.617 0.000 1.444 74 F CB 0.300 38.890 39.000 -0.684 0.000 1.114 74 F HN 0.335 nan 8.300 nan 0.000 0.576 75 Y N -0.536 119.643 120.300 -0.202 0.000 2.507 75 Y HA 0.516 5.069 4.550 0.004 0.000 0.263 75 Y C 0.859 176.515 175.900 -0.406 0.000 1.093 75 Y CA -0.491 57.272 58.100 -0.562 0.000 1.285 75 Y CB -0.015 37.796 38.460 -1.083 0.000 1.115 75 Y HN -0.168 nan 8.280 nan 0.000 0.533 76 A N -0.264 122.552 122.820 -0.006 0.000 2.569 76 A HA 0.612 4.935 4.320 0.005 0.000 0.282 76 A C -0.415 177.328 177.584 0.265 0.000 1.165 76 A CA 0.087 52.252 52.037 0.214 0.000 0.747 76 A CB 0.196 19.395 19.000 0.332 0.000 1.215 76 A HN 0.308 nan 8.150 nan 0.000 0.431 77 D N -0.457 120.122 120.400 0.297 0.000 2.010 77 D HA -0.136 4.507 4.640 0.005 0.000 0.171 77 D C -0.598 175.761 176.300 0.097 0.000 1.074 77 D CA 1.924 56.053 54.000 0.215 0.000 1.063 77 D CB -1.083 39.801 40.800 0.141 0.000 1.181 77 D HN 0.671 nan 8.370 nan 0.000 0.551 78 W N 1.016 122.445 121.300 0.215 0.000 3.138 78 W HA 0.562 5.224 4.660 0.004 0.000 0.331 78 W C -0.214 176.175 176.519 -0.217 0.000 1.166 78 W CA -0.854 56.509 57.345 0.029 0.000 1.212 78 W CB 1.218 30.676 29.460 -0.003 0.000 1.399 78 W HN -0.264 nan 8.180 nan 0.000 0.514 79 R N 2.387 122.883 120.500 -0.007 0.000 2.459 79 R HA 0.241 4.584 4.340 0.005 0.000 0.281 79 R C -1.601 174.647 176.300 -0.088 0.000 1.050 79 R CA -1.325 54.635 56.100 -0.232 0.000 1.055 79 R CB 0.742 30.984 30.300 -0.096 0.000 1.045 79 R HN 0.109 nan 8.270 nan 0.000 0.495 80 P HA -0.224 nan 4.420 nan 0.000 0.216 80 P C 0.805 178.083 177.300 -0.037 0.000 1.150 80 P CA 1.499 64.562 63.100 -0.061 0.000 0.843 80 P CB 0.142 31.809 31.700 -0.055 0.000 0.787 81 A N -0.108 122.694 122.820 -0.030 0.000 2.024 81 A HA -0.225 4.098 4.320 0.005 0.000 0.220 81 A C 1.854 179.435 177.584 -0.005 0.000 1.164 81 A CA 1.541 53.566 52.037 -0.019 0.000 0.643 81 A CB -1.112 17.878 19.000 -0.017 0.000 0.806 81 A HN 0.268 nan 8.150 nan 0.000 0.451 82 E N -0.389 119.832 120.200 0.035 0.000 2.476 82 E HA 0.254 4.607 4.350 0.005 0.000 0.191 82 E C 1.879 178.454 176.600 -0.043 0.000 1.064 82 E CA 0.224 56.678 56.400 0.089 0.000 0.866 82 E CB -0.064 29.847 29.700 0.353 0.000 0.952 82 E HN 0.634 nan 8.360 nan 0.000 0.492 83 A N 1.737 124.502 122.820 -0.091 0.000 1.908 83 A HA -0.250 4.072 4.320 0.005 0.000 0.218 83 A C 1.663 179.093 177.584 -0.256 0.000 1.181 83 A CA 1.725 53.649 52.037 -0.189 0.000 0.627 83 A CB -0.219 18.700 19.000 -0.135 0.000 0.818 83 A HN 0.116 nan 8.150 nan 0.000 0.445 84 D N -0.588 119.703 120.400 -0.182 0.000 2.117 84 D HA -0.145 4.498 4.640 0.005 0.000 0.197 84 D C 1.897 178.076 176.300 -0.202 0.000 0.987 84 D CA 1.556 55.448 54.000 -0.181 0.000 0.829 84 D CB -0.290 40.447 40.800 -0.105 0.000 0.961 84 D HN 0.607 nan 8.370 nan 0.000 0.460 85 K N 0.289 120.588 120.400 -0.168 0.000 2.097 85 K HA -0.142 4.181 4.320 0.005 0.000 0.206 85 K C 2.067 178.472 176.600 -0.325 0.000 1.049 85 K CA 0.574 56.767 56.287 -0.157 0.000 0.933 85 K CB -0.103 32.370 32.500 -0.045 0.000 0.717 85 K HN -0.004 nan 8.250 nan 0.000 0.442 86 L N 0.935 121.837 121.223 -0.536 0.000 2.056 86 L HA -0.112 4.231 4.340 0.005 0.000 0.207 86 L C 2.035 178.553 176.870 -0.587 0.000 1.078 86 L CA 1.268 55.578 54.840 -0.884 0.000 0.749 86 L CB -0.416 40.926 42.059 -1.195 0.000 0.901 86 L HN -0.030 nan 8.230 nan 0.000 0.433 87 V N 0.450 120.040 119.914 -0.540 0.000 2.287 87 V HA -0.360 3.763 4.120 0.005 0.000 0.248 87 V C 3.046 178.866 176.094 -0.456 0.000 1.053 87 V CA 2.651 64.542 62.300 -0.681 0.000 1.027 87 V CB -1.250 30.054 31.823 -0.866 0.000 0.646 87 V HN 0.628 nan 8.190 nan 0.000 0.447 88 K N -0.372 119.809 120.400 -0.366 0.000 2.057 88 K HA -0.110 4.213 4.320 0.005 0.000 0.207 88 K C 1.993 178.460 176.600 -0.221 0.000 1.049 88 K CA 1.925 58.013 56.287 -0.331 0.000 0.931 88 K CB -0.859 31.579 32.500 -0.103 0.000 0.714 88 K HN 0.533 nan 8.250 nan 0.000 0.440 89 L N -0.347 120.788 121.223 -0.147 0.000 2.027 89 L HA -0.097 4.246 4.340 0.005 0.000 0.206 89 L C 2.633 179.695 176.870 0.320 0.000 1.074 89 L CA 0.542 55.430 54.840 0.079 0.000 0.745 89 L CB -0.451 41.587 42.059 -0.034 0.000 0.898 89 L HN 0.205 nan 8.230 nan 0.000 0.433 90 L N 0.355 121.733 121.223 0.259 0.000 2.013 90 L HA -0.216 4.127 4.340 0.005 0.000 0.212 90 L C 2.769 179.741 176.870 0.171 0.000 1.073 90 L CA 2.222 57.264 54.840 0.337 0.000 0.753 90 L CB -1.355 40.841 42.059 0.228 0.000 0.890 90 L HN 0.217 nan 8.230 nan 0.000 0.432 91 A N -0.704 122.111 122.820 -0.009 0.000 1.930 91 A HA -0.178 4.145 4.320 0.005 0.000 0.217 91 A C 2.511 180.042 177.584 -0.090 0.000 1.175 91 A CA 2.142 54.077 52.037 -0.170 0.000 0.627 91 A CB -0.687 nan 19.000 nan 0.000 0.815 91 A HN 0.397 nan 8.150 nan 0.000 0.443 92 K N -1.299 119.064 120.400 -0.061 0.000 2.283 92 K HA 0.271 4.594 4.320 0.005 0.000 0.202 92 K C 1.674 178.292 176.600 0.030 0.000 1.048 92 K CA 1.482 57.777 56.287 0.014 0.000 0.948 92 K CB -1.483 31.040 32.500 0.038 0.000 0.742 92 K HN 2.021 nan 8.250 nan 0.000 0.458 93 G N 0.515 109.357 108.800 0.071 0.000 2.225 93 G HA2 -0.244 3.719 3.960 0.005 0.000 0.264 93 G HA3 -0.244 3.719 3.960 0.005 0.000 0.264 93 G C -0.105 174.690 174.900 -0.174 0.000 1.060 93 G CA 0.304 45.367 45.100 -0.061 0.000 0.833 93 G HN 0.643 nan 8.290 nan 0.000 0.498 94 E N 0.040 120.282 120.200 0.070 0.000 2.360 94 E HA 0.532 4.885 4.350 0.005 0.000 0.253 94 E C -0.177 176.499 176.600 0.128 0.000 1.189 94 E CA -0.981 55.476 56.400 0.094 0.000 1.252 94 E CB 0.016 29.839 29.700 0.204 0.000 1.408 94 E HN 0.697 nan 8.360 nan 0.000 0.464 95 Y N -2.715 117.490 120.300 -0.158 0.000 2.558 95 Y HA 0.546 5.099 4.550 0.005 0.000 0.333 95 Y C -0.647 175.146 175.900 -0.178 0.000 1.125 95 Y CA -1.151 56.746 58.100 -0.337 0.000 1.039 95 Y CB 0.049 37.945 38.460 -0.941 0.000 1.331 95 Y HN 0.001 nan 8.280 nan 0.000 0.456 96 Q N 2.110 121.937 119.800 0.045 0.000 2.193 96 Q HA 0.703 5.046 4.340 0.005 0.000 0.246 96 Q C -1.230 174.868 176.000 0.164 0.000 0.959 96 Q CA -1.140 54.701 55.803 0.063 0.000 0.904 96 Q CB 1.320 30.098 28.738 0.067 0.000 1.238 96 Q HN 0.740 nan 8.270 nan 0.000 0.469 97 K N -0.077 120.417 120.400 0.156 0.000 2.164 97 K HA 0.707 5.030 4.320 0.005 0.000 0.258 97 K C -1.164 175.566 176.600 0.218 0.000 0.951 97 K CA -0.741 55.671 56.287 0.208 0.000 0.844 97 K CB 2.164 34.779 32.500 0.192 0.000 1.099 97 K HN 0.461 nan 8.250 nan 0.000 0.435 98 V N 1.770 121.842 119.914 0.264 0.000 2.555 98 V HA 0.323 4.446 4.120 0.005 0.000 0.302 98 V C -0.573 175.706 176.094 0.309 0.000 1.038 98 V CA -0.804 61.652 62.300 0.261 0.000 0.887 98 V CB 1.900 33.848 31.823 0.208 0.000 0.991 98 V HN 0.751 nan 8.190 nan 0.000 0.434 99 S N 3.538 119.407 115.700 0.281 0.000 2.472 99 S HA 0.766 5.239 4.470 0.005 0.000 0.303 99 S C -1.279 173.557 174.600 0.394 0.000 1.099 99 S CA -0.496 57.819 58.200 0.192 0.000 1.077 99 S CB 1.105 64.347 63.200 0.069 0.000 1.031 99 S HN 0.518 nan 8.310 nan 0.000 0.487 100 Y N 1.881 122.233 120.300 0.086 0.000 2.446 100 Y HA 0.497 5.049 4.550 0.004 0.000 0.338 100 Y C -2.433 173.445 175.900 -0.036 0.000 1.055 100 Y CA -3.048 55.079 58.100 0.045 0.000 1.101 100 Y CB 0.673 39.227 38.460 0.156 0.000 1.221 100 Y HN 0.391 nan 8.280 nan 0.000 0.460 101 P HA 0.253 nan 4.420 nan 0.000 0.272 101 P C -0.697 176.603 177.300 0.000 0.000 1.223 101 P CA 0.040 63.142 63.100 0.003 0.000 0.784 101 P CB 0.859 32.528 31.700 -0.052 0.000 0.923 102 L N 1.331 122.557 121.223 0.004 0.000 2.303 102 L HA 0.580 4.923 4.340 0.005 0.000 0.266 102 L C -0.246 176.640 176.870 0.027 0.000 1.011 102 L CA -1.238 53.612 54.840 0.017 0.000 0.818 102 L CB 1.491 43.594 42.059 0.073 0.000 1.326 102 L HN 0.192 nan 8.230 nan 0.000 0.435 103 L N 2.041 123.294 121.223 0.051 0.000 2.296 103 L HA 0.416 4.759 4.340 0.005 0.000 0.286 103 L C -0.337 176.604 176.870 0.118 0.000 1.023 103 L CA -0.065 54.813 54.840 0.064 0.000 0.812 103 L CB 1.143 43.228 42.059 0.044 0.000 1.223 103 L HN 0.432 nan 8.230 nan 0.000 0.421 104 K N 3.455 123.919 120.400 0.106 0.000 2.227 104 K HA 0.480 4.803 4.320 0.005 0.000 0.280 104 K C -1.063 175.621 176.600 0.140 0.000 1.041 104 K CA -0.302 56.052 56.287 0.111 0.000 0.905 104 K CB 0.807 33.343 32.500 0.061 0.000 1.068 104 K HN 0.746 nan 8.250 nan 0.000 0.470 105 T N 2.720 117.366 114.554 0.153 0.000 2.807 105 T HA 0.284 4.637 4.350 0.005 0.000 0.279 105 T C -0.969 173.744 174.700 0.021 0.000 0.993 105 T CA -0.518 61.634 62.100 0.088 0.000 0.970 105 T CB 1.601 70.588 68.868 0.199 0.000 0.950 105 T HN 0.488 nan 8.240 nan 0.000 0.441 106 T N 2.714 117.194 114.554 -0.124 0.000 2.809 106 T HA 0.476 4.829 4.350 0.005 0.000 0.284 106 T C -0.179 174.389 174.700 -0.220 0.000 0.992 106 T CA -0.576 61.443 62.100 -0.136 0.000 0.957 106 T CB 1.047 69.834 68.868 -0.135 0.000 0.942 106 T HN 0.350 nan 8.240 nan 0.000 0.439 107 V N 4.899 124.691 119.914 -0.203 0.000 2.350 107 V HA 0.393 4.516 4.120 0.005 0.000 0.276 107 V C 0.266 176.026 176.094 -0.557 0.000 1.028 107 V CA -0.854 61.215 62.300 -0.385 0.000 0.860 107 V CB 0.793 32.389 31.823 -0.378 0.000 0.990 107 V HN 0.668 nan 8.190 nan 0.000 0.453 108 K N 4.273 124.373 120.400 -0.499 0.000 2.138 108 K HA 0.612 4.935 4.320 0.005 0.000 0.263 108 K C -1.248 175.062 176.600 -0.483 0.000 0.965 108 K CA -0.401 55.647 56.287 -0.398 0.000 0.868 108 K CB 2.083 34.470 32.500 -0.187 0.000 1.083 108 K HN 0.567 nan 8.250 nan 0.000 0.443 109 Y N -1.011 119.313 120.300 0.039 0.000 2.659 109 Y HA 0.440 4.991 4.550 0.002 0.000 0.333 109 Y C 1.047 176.970 175.900 0.038 0.000 1.064 109 Y CA -1.096 57.037 58.100 0.055 0.000 1.141 109 Y CB 0.832 39.334 38.460 0.069 0.000 1.316 109 Y HN 0.670 nan 8.280 nan 0.000 0.509 110 G N -0.081 108.851 108.800 0.220 0.000 2.539 110 G HA2 0.425 4.388 3.960 0.005 0.000 0.258 110 G HA3 0.425 4.388 3.960 0.005 0.000 0.258 110 G C -0.190 174.779 174.900 0.116 0.000 1.202 110 G CA -0.133 45.043 45.100 0.127 0.000 0.851 110 G HN 0.865 nan 8.290 nan 0.000 0.556 111 I N 0.708 121.322 120.570 0.073 0.000 2.906 111 I HA 0.399 4.572 4.170 0.005 0.000 0.302 111 I C 1.657 177.795 176.117 0.034 0.000 1.220 111 I CA 0.683 62.014 61.300 0.051 0.000 1.441 111 I CB -0.486 37.534 38.000 0.034 0.000 1.336 111 I HN 0.895 nan 8.210 nan 0.000 0.565 112 G N 4.396 113.204 108.800 0.013 0.000 2.616 112 G HA2 0.239 4.202 3.960 0.005 0.000 0.215 112 G HA3 0.239 4.202 3.960 0.005 0.000 0.215 112 G C 1.330 176.250 174.900 0.034 0.000 1.284 112 G CA 1.127 46.233 45.100 0.009 0.000 0.823 112 G HN 2.008 nan 8.290 nan 0.000 0.569 113 K N -0.223 120.185 120.400 0.014 0.000 2.441 113 K HA 0.373 4.696 4.320 0.005 0.000 0.256 113 K C 0.893 177.611 176.600 0.197 0.000 1.051 113 K CA 2.052 58.399 56.287 0.101 0.000 1.154 113 K CB -2.050 nan 32.500 nan 0.000 0.768 113 K HN 2.159 nan 8.250 nan 0.000 0.482 114 K N 1.182 121.670 120.400 0.146 0.000 3.510 114 K HA -0.076 4.246 4.320 0.005 0.000 0.275 114 K C 0.247 176.988 176.600 0.234 0.000 1.094 114 K CA 1.635 57.999 56.287 0.128 0.000 0.822 114 K CB -2.568 29.973 32.500 0.068 0.000 1.351 114 K HN 2.049 nan 8.250 nan 0.000 0.458 115 E N -0.352 119.944 120.200 0.160 0.000 2.467 115 E HA 0.461 4.814 4.350 0.005 0.000 0.264 115 E C 0.466 177.114 176.600 0.080 0.000 1.020 115 E CA -0.026 56.429 56.400 0.092 0.000 0.945 115 E CB 1.068 30.751 29.700 -0.028 0.000 0.942 115 E HN 1.374 nan 8.360 nan 0.000 0.449 116 A N 3.229 126.082 122.820 0.055 0.000 2.317 116 A HA 0.482 4.805 4.320 0.005 0.000 0.327 116 A C -0.546 176.863 177.584 -0.291 0.000 1.178 116 A CA -0.708 51.267 52.037 -0.103 0.000 0.817 116 A CB 1.705 20.727 19.000 0.036 0.000 1.189 116 A HN 0.626 nan 8.150 nan 0.000 0.489 117 T N 2.069 116.367 114.554 -0.426 0.000 2.807 117 T HA 0.620 4.973 4.350 0.005 0.000 0.279 117 T C -1.271 173.133 174.700 -0.493 0.000 0.993 117 T CA 0.135 62.044 62.100 -0.319 0.000 0.970 117 T CB 0.449 69.229 68.868 -0.147 0.000 0.950 117 T HN 0.438 nan 8.240 nan 0.000 0.441 118 Y N 1.309 121.638 120.300 0.048 0.000 2.536 118 Y HA 0.716 5.272 4.550 0.009 0.000 0.347 118 Y C -0.587 175.387 175.900 0.123 0.000 1.000 118 Y CA -1.376 56.780 58.100 0.093 0.000 1.051 118 Y CB 1.413 39.934 38.460 0.102 0.000 1.259 118 Y HN 0.369 nan 8.280 nan 0.000 0.468 119 L N 2.240 123.673 121.223 0.349 0.000 2.341 119 L HA 0.878 5.221 4.340 0.005 0.000 0.278 119 L C -0.702 176.437 176.870 0.449 0.000 1.005 119 L CA -0.635 54.392 54.840 0.311 0.000 0.818 119 L CB 1.443 43.638 42.059 0.226 0.000 1.259 119 L HN 0.775 nan 8.230 nan 0.000 0.418 120 A N 3.602 126.620 122.820 0.331 0.000 2.355 120 A HA 0.594 4.917 4.320 0.005 0.000 0.317 120 A C -0.059 177.571 177.584 0.076 0.000 1.094 120 A CA -0.411 51.800 52.037 0.290 0.000 0.764 120 A CB 1.299 20.418 19.000 0.199 0.000 1.230 120 A HN 0.766 nan 8.150 nan 0.000 0.448 121 L N 1.732 122.894 121.223 -0.102 0.000 2.357 121 L HA 0.226 4.568 4.340 0.005 0.000 0.211 121 L C 1.188 178.018 176.870 -0.067 0.000 1.075 121 L CA 1.645 56.264 54.840 -0.368 0.000 0.830 121 L CB -0.349 41.118 42.059 -0.986 0.000 0.996 121 L HN 0.716 nan 8.230 nan 0.000 0.467 122 N N -0.227 118.502 118.700 0.050 0.000 2.426 122 N HA 0.091 4.834 4.740 0.005 0.000 0.205 122 N C -0.033 175.511 175.510 0.056 0.000 1.040 122 N CA 1.077 54.193 53.050 0.108 0.000 0.990 122 N CB 0.264 38.853 38.487 0.170 0.000 1.215 122 N HN 0.493 nan 8.380 nan 0.000 0.491 123 E N -1.019 119.222 120.200 0.069 0.000 2.429 123 E HA 0.285 4.638 4.350 0.005 0.000 0.280 123 E C -1.461 175.153 176.600 0.024 0.000 1.068 123 E CA -0.661 55.743 56.400 0.005 0.000 0.837 123 E CB 1.281 30.970 29.700 -0.019 0.000 1.357 123 E HN -0.045 nan 8.360 nan 0.000 0.455 124 S N 0.121 115.793 115.700 -0.046 0.000 2.503 124 S HA 0.749 5.221 4.470 0.005 0.000 0.301 124 S C -0.660 173.892 174.600 -0.081 0.000 1.087 124 S CA 0.211 58.415 58.200 0.006 0.000 1.042 124 S CB 1.014 64.320 63.200 0.177 0.000 1.043 124 S HN 0.746 nan 8.310 nan 0.000 0.489 125 T N 0.417 114.947 114.554 -0.040 0.000 2.930 125 T HA 0.815 5.168 4.350 0.005 0.000 0.290 125 T C -0.969 173.699 174.700 -0.055 0.000 1.052 125 T CA -0.707 61.328 62.100 -0.109 0.000 1.017 125 T CB 1.292 70.063 68.868 -0.161 0.000 1.137 125 T HN 0.525 nan 8.240 nan 0.000 0.511 126 V N 1.438 121.276 119.914 -0.125 0.000 2.638 126 V HA 0.663 4.786 4.120 0.005 0.000 0.306 126 V C -0.463 175.410 176.094 -0.370 0.000 1.052 126 V CA -0.864 61.365 62.300 -0.119 0.000 0.885 126 V CB 1.760 33.556 31.823 -0.046 0.000 0.999 126 V HN 1.005 nan 8.190 nan 0.000 0.424 127 K N 1.375 121.638 120.400 -0.228 0.000 2.466 127 K HA 0.706 5.028 4.320 0.005 0.000 0.260 127 K C -0.194 176.478 176.600 0.120 0.000 1.011 127 K CA -0.691 55.386 56.287 -0.350 0.000 0.871 127 K CB 2.282 34.692 32.500 -0.149 0.000 1.404 127 K HN 0.792 nan 8.250 nan 0.000 0.450 128 S N -0.589 115.248 115.700 0.227 0.000 2.634 128 S HA 0.041 4.514 4.470 0.005 0.000 0.261 128 S C 1.009 175.701 174.600 0.153 0.000 1.271 128 S CA 0.011 58.411 58.200 0.333 0.000 0.985 128 S CB 1.108 64.494 63.200 0.310 0.000 0.968 128 S HN 0.657 nan 8.310 nan 0.000 0.568 129 S N -0.456 115.289 115.700 0.076 0.000 2.522 129 S HA 0.375 4.848 4.470 0.005 0.000 0.227 129 S C 1.188 175.810 174.600 0.037 0.000 0.986 129 S CA 0.011 58.235 58.200 0.039 0.000 0.929 129 S CB -0.810 62.386 63.200 -0.007 0.000 0.769 129 S HN 2.241 nan 8.310 nan 0.000 0.529 130 G N -0.179 108.651 108.800 0.050 0.000 2.978 130 G HA2 0.464 4.427 3.960 0.005 0.000 0.193 130 G HA3 0.464 4.427 3.960 0.005 0.000 0.193 130 G C 0.250 175.173 174.900 0.039 0.000 1.038 130 G CA -0.496 44.634 45.100 0.050 0.000 1.103 130 G HN 1.677 nan 8.290 nan 0.000 0.574 131 G N 0.432 109.257 108.800 0.042 0.000 3.224 131 G HA2 0.354 4.317 3.960 0.005 0.000 0.684 131 G HA3 0.354 4.317 3.960 0.005 0.000 0.684 131 G C -1.757 173.202 174.900 0.097 0.000 1.180 131 G CA -0.190 44.946 45.100 0.059 0.000 1.099 131 G HN 0.790 nan 8.290 nan 0.000 0.476 132 P HA 0.383 nan 4.420 nan 0.000 0.265 132 P C -0.373 177.029 177.300 0.170 0.000 1.193 132 P CA -0.082 63.078 63.100 0.100 0.000 0.765 132 P CB 0.399 32.120 31.700 0.036 0.000 0.823 133 F N 4.779 124.773 119.950 0.073 0.000 2.404 133 F HA 0.482 5.011 4.527 0.003 0.000 0.354 133 F C -0.982 174.901 175.800 0.139 0.000 1.122 133 F CA -0.594 57.498 58.000 0.152 0.000 1.080 133 F CB 0.877 40.004 39.000 0.211 0.000 1.131 133 F HN 0.004 nan 8.300 nan 0.000 0.471 134 V N 7.208 126.841 119.914 -0.468 0.000 2.612 134 V HA 0.583 4.706 4.120 0.005 0.000 0.301 134 V C -0.918 174.937 176.094 -0.399 0.000 1.059 134 V CA -0.823 61.251 62.300 -0.377 0.000 0.886 134 V CB 1.429 33.133 31.823 -0.200 0.000 1.007 134 V HN 0.745 nan 8.190 nan 0.000 0.426 135 V N -0.145 119.563 119.914 -0.344 0.000 2.962 135 V HA 0.741 4.864 4.120 0.005 0.000 0.313 135 V C -0.996 175.078 176.094 -0.033 0.000 1.099 135 V CA -0.743 61.444 62.300 -0.188 0.000 0.971 135 V CB 2.457 34.123 31.823 -0.262 0.000 1.028 135 V HN 0.651 nan 8.190 nan 0.000 0.430 136 D N 1.997 122.395 120.400 -0.003 0.000 2.264 136 D HA 0.519 5.162 4.640 0.005 0.000 0.250 136 D C -0.425 175.890 176.300 0.025 0.000 1.113 136 D CA 0.101 54.134 54.000 0.054 0.000 0.871 136 D CB 2.017 42.883 40.800 0.110 0.000 1.167 136 D HN 0.520 nan 8.370 nan 0.000 0.447 137 V N 3.050 123.013 119.914 0.082 0.000 2.370 137 V HA 0.304 4.427 4.120 0.005 0.000 0.279 137 V C 0.206 176.330 176.094 0.049 0.000 1.029 137 V CA -0.663 61.682 62.300 0.077 0.000 0.870 137 V CB 1.795 33.730 31.823 0.187 0.000 0.984 137 V HN 0.231 nan 8.190 nan 0.000 0.451 138 V N 6.783 126.654 119.914 -0.071 0.000 2.443 138 V HA 0.500 4.622 4.120 0.005 0.000 0.293 138 V C -0.288 175.739 176.094 -0.113 0.000 1.021 138 V CA -0.358 61.849 62.300 -0.156 0.000 0.848 138 V CB 1.793 33.410 31.823 -0.343 0.000 0.998 138 V HN 0.690 nan 8.190 nan 0.000 0.424 139 I N 5.014 125.551 120.570 -0.054 0.000 2.330 139 I HA 0.429 4.602 4.170 0.005 0.000 0.289 139 I C 0.194 176.254 176.117 -0.095 0.000 1.001 139 I CA -0.556 60.688 61.300 -0.093 0.000 1.193 139 I CB 1.210 39.188 38.000 -0.037 0.000 1.345 139 I HN 0.646 nan 8.210 nan 0.000 0.461 140 N N 5.524 124.139 118.700 -0.142 0.000 2.705 140 N HA -0.227 4.516 4.740 0.005 0.000 0.255 140 N C -0.073 175.387 175.510 -0.083 0.000 1.008 140 N CA 1.173 54.142 53.050 -0.135 0.000 0.742 140 N CB -0.833 37.530 38.487 -0.206 0.000 0.906 140 N HN 0.788 nan 8.380 nan 0.000 0.541 141 D N -3.159 117.192 120.400 -0.083 0.000 2.653 141 D HA -0.225 4.418 4.640 0.005 0.000 0.184 141 D C 0.308 176.593 176.300 -0.026 0.000 0.993 141 D CA 1.746 55.711 54.000 -0.058 0.000 1.027 141 D CB -1.355 39.428 40.800 -0.029 0.000 1.089 141 D HN 0.739 nan 8.370 nan 0.000 0.447 142 I N -1.038 119.527 120.570 -0.008 0.000 2.359 142 I HA 0.360 4.533 4.170 0.005 0.000 0.294 142 I C 0.328 176.493 176.117 0.079 0.000 0.987 142 I CA -0.588 60.758 61.300 0.076 0.000 1.225 142 I CB 1.117 39.174 38.000 0.096 0.000 1.366 142 I HN -0.100 nan 8.210 nan 0.000 0.466 143 H N 5.294 124.412 119.070 0.079 0.000 3.026 143 H HA 0.052 4.611 4.556 0.004 0.000 0.289 143 H C -0.240 175.179 175.328 0.152 0.000 1.022 143 H CA 0.629 56.734 56.048 0.095 0.000 1.477 143 H CB 1.002 30.794 29.762 0.049 0.000 1.510 143 H HN 0.853 nan 8.280 nan 0.000 0.535 144 F N 2.749 122.754 119.950 0.093 0.000 2.343 144 F HA 0.054 4.583 4.527 0.004 0.000 0.286 144 F C 0.643 176.506 175.800 0.106 0.000 1.057 144 F CA 0.321 58.378 58.000 0.095 0.000 1.365 144 F CB 0.838 39.893 39.000 0.093 0.000 1.114 144 F HN 0.683 nan 8.300 nan 0.000 0.545 145 E N -0.233 120.018 120.200 0.085 0.000 2.401 145 E HA 0.240 4.593 4.350 0.005 0.000 0.280 145 E C -1.293 175.372 176.600 0.110 0.000 1.039 145 E CA -1.043 55.357 56.400 -0.001 0.000 0.814 145 E CB 1.254 30.947 29.700 -0.013 0.000 1.275 145 E HN 0.103 nan 8.360 nan 0.000 0.448 146 R N 2.411 122.954 120.500 0.071 0.000 2.215 146 R HA 0.324 4.667 4.340 0.005 0.000 0.337 146 R C -1.453 174.890 176.300 0.071 0.000 1.010 146 R CA -0.544 55.594 56.100 0.064 0.000 0.871 146 R CB 0.471 30.778 30.300 0.012 0.000 1.134 146 R HN 0.519 nan 8.270 nan 0.000 0.477 147 F N 4.282 124.222 119.950 -0.016 0.000 2.420 147 F HA 0.385 4.913 4.527 0.001 0.000 0.352 147 F C -0.443 175.325 175.800 -0.053 0.000 1.108 147 F CA -0.241 57.767 58.000 0.013 0.000 1.162 147 F CB 0.685 39.741 39.000 0.092 0.000 1.118 147 F HN 0.429 nan 8.300 nan 0.000 0.510 148 R N 4.529 124.609 120.500 -0.700 0.000 2.480 148 R HA 0.769 5.112 4.340 0.005 0.000 0.306 148 R C -0.183 175.712 176.300 -0.674 0.000 0.958 148 R CA -0.658 55.142 56.100 -0.501 0.000 0.861 148 R CB 1.724 31.755 30.300 -0.448 0.000 1.171 148 R HN 0.937 nan 8.270 nan 0.000 0.445 149 G N 1.011 109.721 108.800 -0.150 0.000 2.441 149 G HA2 -0.045 3.918 3.960 0.005 0.000 0.225 149 G HA3 -0.045 3.918 3.960 0.005 0.000 0.225 149 G C -0.788 174.319 174.900 0.345 0.000 1.200 149 G CA -0.441 44.682 45.100 0.039 0.000 0.947 149 G HN 0.427 nan 8.290 nan 0.000 0.484 150 D N 0.038 120.626 120.400 0.314 0.000 2.355 150 D HA 0.459 5.102 4.640 0.005 0.000 0.206 150 D C 1.104 177.320 176.300 -0.140 0.000 1.010 150 D CA 1.713 55.792 54.000 0.132 0.000 0.875 150 D CB 1.084 41.936 40.800 0.087 0.000 0.966 150 D HN 1.042 nan 8.370 nan 0.000 0.512 151 G N -0.824 107.891 108.800 -0.141 0.000 2.341 151 G HA2 0.355 4.318 3.960 0.005 0.000 0.293 151 G HA3 0.355 4.318 3.960 0.005 0.000 0.293 151 G C -1.992 172.647 174.900 -0.435 0.000 1.298 151 G CA -0.917 43.753 45.100 -0.717 0.000 0.868 151 G HN 0.029 nan 8.290 nan 0.000 0.540 152 L N -0.729 120.219 121.223 -0.457 0.000 2.388 152 L HA 0.737 5.080 4.340 0.005 0.000 0.264 152 L C -0.559 176.096 176.870 -0.358 0.000 0.998 152 L CA -0.923 53.669 54.840 -0.412 0.000 0.817 152 L CB 2.478 44.328 42.059 -0.348 0.000 1.338 152 L HN 0.811 nan 8.230 nan 0.000 0.414 153 C N 3.398 122.476 119.300 -0.371 0.000 2.396 153 C HA 0.773 5.236 4.460 0.005 0.000 0.321 153 C C -0.392 174.375 174.990 -0.373 0.000 1.233 153 C CA -0.561 58.215 59.018 -0.403 0.000 1.440 153 C CB 1.179 28.606 27.740 -0.522 0.000 2.110 153 C HN 0.799 nan 8.230 nan 0.000 0.473 154 M N 5.582 124.906 119.600 -0.459 0.000 2.125 154 M HA 0.527 5.010 4.480 0.005 0.000 0.321 154 M C -0.294 175.809 176.300 -0.327 0.000 0.983 154 M CA 0.381 55.379 55.300 -0.504 0.000 0.934 154 M CB 1.319 33.283 32.600 -1.060 0.000 1.542 154 M HN 0.749 nan 8.290 nan 0.000 0.424 155 S N 2.816 118.391 115.700 -0.209 0.000 2.501 155 S HA 0.803 5.276 4.470 0.005 0.000 0.301 155 S C -0.072 174.464 174.600 -0.106 0.000 1.096 155 S CA -0.417 57.704 58.200 -0.130 0.000 1.063 155 S CB 0.872 64.007 63.200 -0.107 0.000 1.042 155 S HN 0.858 nan 8.310 nan 0.000 0.494 156 T N 2.611 117.118 114.554 -0.078 0.000 2.754 156 T HA 0.374 4.727 4.350 0.005 0.000 0.286 156 T C -1.937 172.689 174.700 -0.124 0.000 0.997 156 T CA -1.162 60.888 62.100 -0.083 0.000 0.982 156 T CB 0.009 68.844 68.868 -0.056 0.000 1.027 156 T HN 0.384 nan 8.240 nan 0.000 0.529 157 P HA -0.094 nan 4.420 nan 0.000 0.215 157 P C 1.885 178.981 177.300 -0.340 0.000 1.153 157 P CA 1.529 64.450 63.100 -0.298 0.000 0.853 157 P CB -0.187 31.267 31.700 -0.411 0.000 0.788 158 S N -1.376 114.160 115.700 -0.272 0.000 2.481 158 S HA 0.023 4.495 4.470 0.005 0.000 0.231 158 S C 2.155 176.718 174.600 -0.063 0.000 0.996 158 S CA 0.972 59.085 58.200 -0.146 0.000 0.942 158 S CB -1.617 61.686 63.200 0.171 0.000 0.768 158 S HN 0.198 nan 8.310 nan 0.000 0.520 159 G N 1.933 110.716 108.800 -0.029 0.000 2.650 159 G HA2 -0.018 3.945 3.960 0.005 0.000 0.214 159 G HA3 -0.018 3.945 3.960 0.005 0.000 0.214 159 G C 1.467 176.326 174.900 -0.068 0.000 1.136 159 G CA 0.909 46.003 45.100 -0.010 0.000 0.789 159 G HN 0.680 nan 8.290 nan 0.000 0.536 160 T N -0.662 113.826 114.554 -0.110 0.000 2.929 160 T HA -0.168 4.185 4.350 0.005 0.000 0.271 160 T C 2.240 176.867 174.700 -0.121 0.000 1.085 160 T CA 1.894 63.934 62.100 -0.100 0.000 1.125 160 T CB -0.684 68.129 68.868 -0.091 0.000 0.874 160 T HN 0.297 nan 8.240 nan 0.000 0.494 161 T N -1.154 113.275 114.554 -0.208 0.000 3.148 161 T HA 0.640 4.993 4.350 0.005 0.000 0.253 161 T C 1.178 175.814 174.700 -0.106 0.000 1.134 161 T CA 0.110 62.040 62.100 -0.283 0.000 1.051 161 T CB -0.124 68.238 68.868 -0.844 0.000 0.959 161 T HN 0.619 nan 8.240 nan 0.000 0.525 162 A N 0.519 123.302 122.820 -0.061 0.000 3.804 162 A HA 0.579 4.902 4.320 0.005 0.000 0.174 162 A C 1.300 178.949 177.584 0.110 0.000 1.510 162 A CA -0.469 51.590 52.037 0.037 0.000 1.542 162 A CB -1.022 18.010 19.000 0.054 0.000 1.611 162 A HN 0.082 nan 8.150 nan 0.000 0.626 163 Y N 1.315 121.610 120.300 -0.009 0.000 2.102 163 Y HA -0.302 4.249 4.550 0.000 0.000 0.280 163 Y C 2.369 178.244 175.900 -0.040 0.000 1.178 163 Y CA 2.282 60.372 58.100 -0.017 0.000 1.146 163 Y CB -1.054 37.395 38.460 -0.018 0.000 0.968 163 Y HN 0.756 nan 8.280 nan 0.000 0.504 164 N N 0.169 118.927 118.700 0.095 0.000 2.069 164 N HA -0.283 4.460 4.740 0.005 0.000 0.196 164 N C 2.011 177.512 175.510 -0.014 0.000 1.024 164 N CA 2.310 55.346 53.050 -0.025 0.000 0.869 164 N CB -0.378 38.075 38.487 -0.056 0.000 1.035 164 N HN 0.405 nan 8.380 nan 0.000 0.434 165 K N -0.361 120.032 120.400 -0.013 0.000 2.025 165 K HA -0.013 4.310 4.320 0.005 0.000 0.207 165 K C 1.836 178.423 176.600 -0.021 0.000 1.049 165 K CA 1.475 57.723 56.287 -0.064 0.000 0.933 165 K CB -0.122 32.290 32.500 -0.146 0.000 0.714 165 K HN 0.148 nan 8.250 nan 0.000 0.438 166 S N 1.143 116.874 115.700 0.052 0.000 2.419 166 S HA -0.104 4.369 4.470 0.005 0.000 0.235 166 S C 1.508 176.154 174.600 0.077 0.000 1.019 166 S CA 0.988 59.235 58.200 0.080 0.000 0.982 166 S CB -0.113 63.170 63.200 0.139 0.000 0.789 166 S HN 0.293 nan 8.310 nan 0.000 0.490 167 L N 0.350 121.610 121.223 0.063 0.000 2.611 167 L HA 0.289 4.632 4.340 0.005 0.000 0.229 167 L C 1.632 178.504 176.870 0.003 0.000 1.137 167 L CA 0.294 55.150 54.840 0.027 0.000 0.901 167 L CB -0.229 41.812 42.059 -0.031 0.000 1.098 167 L HN 0.460 nan 8.230 nan 0.000 0.456 168 G N -0.211 108.585 108.800 -0.007 0.000 2.175 168 G HA2 -0.226 3.736 3.960 0.005 0.000 0.244 168 G HA3 -0.226 3.736 3.960 0.005 0.000 0.244 168 G C 0.638 175.520 174.900 -0.031 0.000 0.982 168 G CA -0.215 44.874 45.100 -0.018 0.000 0.641 168 G HN 0.505 nan 8.290 nan 0.000 0.527 169 G N 0.196 108.971 108.800 -0.042 0.000 2.614 169 G HA2 0.613 4.575 3.960 0.005 0.000 0.239 169 G HA3 0.613 4.575 3.960 0.005 0.000 0.239 169 G C 0.689 175.559 174.900 -0.050 0.000 1.240 169 G CA 0.668 45.737 45.100 -0.051 0.000 0.842 169 G HN 1.606 nan 8.290 nan 0.000 0.584 170 A N 0.401 123.195 122.820 -0.042 0.000 2.407 170 A HA 0.532 4.855 4.320 0.005 0.000 0.248 170 A C 0.429 178.012 177.584 -0.002 0.000 1.082 170 A CA -0.411 51.614 52.037 -0.019 0.000 0.785 170 A CB 0.259 19.250 19.000 -0.015 0.000 1.020 170 A HN 0.645 nan 8.150 nan 0.000 0.489 171 L N 2.489 123.750 121.223 0.062 0.000 2.281 171 L HA 0.335 4.678 4.340 0.005 0.000 0.285 171 L C -0.050 176.955 176.870 0.225 0.000 1.074 171 L CA 0.274 55.201 54.840 0.146 0.000 0.817 171 L CB 0.424 42.643 42.059 0.266 0.000 1.168 171 L HN 0.680 nan 8.230 nan 0.000 0.434 172 M N 2.870 122.486 119.600 0.027 0.000 2.294 172 M HA 0.326 4.809 4.480 0.005 0.000 0.335 172 M C -0.081 175.951 176.300 -0.446 0.000 1.079 172 M CA -0.683 54.576 55.300 -0.068 0.000 0.982 172 M CB 1.776 34.293 32.600 -0.138 0.000 1.651 172 M HN 0.457 nan 8.290 nan 0.000 0.437 173 H N 4.746 123.531 119.070 -0.474 0.000 3.034 173 H HA 0.059 4.618 4.556 0.005 0.000 0.324 173 H C -1.911 172.906 175.328 -0.852 0.000 1.015 173 H CA -0.388 55.102 56.048 -0.930 0.000 1.429 173 H CB 1.024 30.537 29.762 -0.416 0.000 1.429 173 H HN 0.364 nan 8.280 nan 0.000 0.585 174 P HA -0.071 nan 4.420 nan 0.000 0.242 174 P C 1.152 178.083 177.300 -0.616 0.000 1.197 174 P CA 0.727 63.141 63.100 -1.143 0.000 0.765 174 P CB 0.051 30.564 31.700 -1.978 0.000 0.936 175 S N -1.273 114.310 115.700 -0.195 0.000 2.522 175 S HA 0.026 4.499 4.470 0.005 0.000 0.227 175 S C 0.852 175.431 174.600 -0.036 0.000 0.986 175 S CA 0.060 58.267 58.200 0.011 0.000 0.929 175 S CB -0.956 62.332 63.200 0.147 0.000 0.769 175 S HN 0.062 nan 8.310 nan 0.000 0.529 176 I N 2.475 122.995 120.570 -0.083 0.000 2.396 176 I HA 0.169 4.342 4.170 0.005 0.000 0.289 176 I C 0.054 176.106 176.117 -0.107 0.000 1.056 176 I CA -0.124 61.126 61.300 -0.084 0.000 1.365 176 I CB 0.728 38.680 38.000 -0.081 0.000 1.407 176 I HN 0.171 nan 8.210 nan 0.000 0.509 177 E N 6.591 126.744 120.200 -0.077 0.000 1.865 177 E HA 0.520 4.872 4.350 0.005 0.000 0.269 177 E C -0.400 176.149 176.600 -0.086 0.000 1.177 177 E CA -0.262 56.091 56.400 -0.078 0.000 0.932 177 E CB 0.631 30.293 29.700 -0.062 0.000 1.066 177 E HN 0.709 nan 8.360 nan 0.000 0.405 178 A N 3.101 125.868 122.820 -0.088 0.000 2.601 178 A HA 0.705 5.028 4.320 0.005 0.000 0.291 178 A C -1.039 176.512 177.584 -0.055 0.000 1.075 178 A CA -0.972 51.024 52.037 -0.069 0.000 0.671 178 A CB 1.257 20.208 19.000 -0.082 0.000 1.277 178 A HN 0.483 nan 8.150 nan 0.000 0.417 179 M N -0.171 119.428 119.600 -0.003 0.000 2.591 179 M HA 0.805 5.288 4.480 0.005 0.000 0.306 179 M C -0.858 175.472 176.300 0.051 0.000 1.190 179 M CA -0.530 54.767 55.300 -0.006 0.000 0.889 179 M CB 2.128 34.716 32.600 -0.021 0.000 1.728 179 M HN 0.717 nan 8.290 nan 0.000 0.458 180 Q N 2.174 121.965 119.800 -0.014 0.000 2.337 180 Q HA 0.650 4.993 4.340 0.005 0.000 0.270 180 Q C -2.286 173.688 176.000 -0.042 0.000 1.043 180 Q CA -0.903 54.891 55.803 -0.015 0.000 0.794 180 Q CB 2.806 31.501 28.738 -0.071 0.000 1.281 180 Q HN 0.878 nan 8.270 nan 0.000 0.446 181 L N 3.775 125.009 121.223 0.019 0.000 2.287 181 L HA 0.598 4.941 4.340 0.005 0.000 0.287 181 L C -0.935 175.894 176.870 -0.067 0.000 1.022 181 L CA 0.131 54.950 54.840 -0.035 0.000 0.814 181 L CB 1.725 43.847 42.059 0.104 0.000 1.217 181 L HN 0.778 nan 8.230 nan 0.000 0.420 182 T N 0.717 115.191 114.554 -0.133 0.000 2.932 182 T HA 0.620 4.973 4.350 0.005 0.000 0.289 182 T C -0.338 174.273 174.700 -0.149 0.000 1.039 182 T CA -0.948 61.086 62.100 -0.111 0.000 1.024 182 T CB 1.471 70.270 68.868 -0.115 0.000 1.090 182 T HN 0.598 nan 8.240 nan 0.000 0.496 183 E N 1.229 121.396 120.200 -0.055 0.000 2.277 183 E HA 0.418 4.771 4.350 0.005 0.000 0.274 183 E C -0.597 176.029 176.600 0.045 0.000 1.022 183 E CA -0.613 55.790 56.400 0.005 0.000 0.853 183 E CB 1.215 31.096 29.700 0.302 0.000 1.086 183 E HN 0.552 nan 8.360 nan 0.000 0.397 184 M N 1.580 121.246 119.600 0.109 0.000 2.072 184 M HA 0.354 4.837 4.480 0.005 0.000 0.331 184 M C -0.210 176.235 176.300 0.242 0.000 1.004 184 M CA -0.578 54.788 55.300 0.111 0.000 0.952 184 M CB 1.617 34.222 32.600 0.009 0.000 1.511 184 M HN 0.737 nan 8.290 nan 0.000 0.422 185 A N 2.278 125.198 122.820 0.168 0.000 2.415 185 A HA -0.129 4.194 4.320 0.005 0.000 0.292 185 A C 0.524 178.184 177.584 0.126 0.000 1.452 185 A CA 0.697 52.814 52.037 0.133 0.000 0.750 185 A CB -2.189 16.873 19.000 0.103 0.000 1.099 185 A HN 0.945 nan 8.150 nan 0.000 0.391 186 S N -0.374 115.411 115.700 0.141 0.000 2.560 186 S HA 0.550 5.023 4.470 0.005 0.000 0.284 186 S C 0.249 174.797 174.600 -0.087 0.000 1.327 186 S CA -0.147 58.001 58.200 -0.087 0.000 1.055 186 S CB 0.917 64.130 63.200 0.022 0.000 0.868 186 S HN 0.704 nan 8.310 nan 0.000 0.506 187 I N 2.863 123.331 120.570 -0.170 0.000 2.342 187 I HA 0.314 4.487 4.170 0.005 0.000 0.291 187 I C 0.183 176.299 176.117 -0.002 0.000 1.010 187 I CA -0.356 60.921 61.300 -0.040 0.000 1.308 187 I CB 0.579 38.583 38.000 0.006 0.000 1.400 187 I HN 0.639 nan 8.210 nan 0.000 0.488 188 N N 5.908 124.625 118.700 0.028 0.000 2.480 188 N HA 0.344 5.087 4.740 0.005 0.000 0.289 188 N C -1.360 174.156 175.510 0.010 0.000 1.073 188 N CA -0.531 52.537 53.050 0.029 0.000 0.885 188 N CB 2.164 40.663 38.487 0.019 0.000 1.421 188 N HN 0.716 nan 8.380 nan 0.000 0.503 189 N N -0.052 118.638 118.700 -0.016 0.000 3.479 189 N HA 0.285 5.028 4.740 0.005 0.000 0.336 189 N C 0.583 176.045 175.510 -0.079 0.000 1.623 189 N CA -0.717 52.294 53.050 -0.066 0.000 0.759 189 N CB 0.835 39.248 38.487 -0.123 0.000 2.016 189 N HN 0.330 nan 8.380 nan 0.000 0.637 190 R N -0.429 120.009 120.500 -0.102 0.000 2.316 190 R HA 0.082 4.425 4.340 0.005 0.000 0.202 190 R C 0.665 176.902 176.300 -0.106 0.000 1.029 190 R CA 1.261 57.310 56.100 -0.085 0.000 1.018 190 R CB -0.513 29.742 30.300 -0.075 0.000 0.888 190 R HN 0.443 nan 8.270 nan 0.000 0.471 191 V N -3.020 116.783 119.914 -0.185 0.000 3.013 191 V HA 0.308 4.431 4.120 0.005 0.000 0.238 191 V C -0.203 175.851 176.094 -0.065 0.000 1.161 191 V CA -0.385 61.787 62.300 -0.213 0.000 1.170 191 V CB -0.226 31.354 31.823 -0.405 0.000 0.917 191 V HN 0.027 nan 8.190 nan 0.000 0.478 192 Y N 2.034 122.309 120.300 -0.041 0.000 2.328 192 Y HA 0.886 5.440 4.550 0.007 0.000 0.337 192 Y C 0.635 176.500 175.900 -0.058 0.000 1.008 192 Y CA -0.938 57.129 58.100 -0.055 0.000 1.129 192 Y CB 0.682 39.099 38.460 -0.071 0.000 1.185 192 Y HN 0.497 nan 8.280 nan 0.000 0.476 193 R N 0.590 121.149 120.500 0.100 0.000 2.514 193 R HA 0.789 5.132 4.340 0.005 0.000 0.296 193 R C -0.387 175.925 176.300 0.019 0.000 1.012 193 R CA -0.558 55.562 56.100 0.034 0.000 0.897 193 R CB 0.615 30.918 30.300 0.006 0.000 1.184 193 R HN 0.791 nan 8.270 nan 0.000 0.440 194 T N -1.543 113.033 114.554 0.037 0.000 2.940 194 T HA 0.494 4.847 4.350 0.005 0.000 0.288 194 T C 0.945 175.705 174.700 0.100 0.000 1.045 194 T CA -0.201 61.959 62.100 0.100 0.000 1.018 194 T CB 1.347 70.336 68.868 0.203 0.000 1.151 194 T HN 0.514 nan 8.240 nan 0.000 0.529 195 I N 1.212 121.883 120.570 0.169 0.000 2.493 195 I HA 0.189 4.362 4.170 0.005 0.000 0.254 195 I C 1.972 178.176 176.117 0.146 0.000 1.160 195 I CA 2.218 63.624 61.300 0.176 0.000 1.445 195 I CB -1.083 37.135 38.000 0.363 0.000 1.086 195 I HN 1.210 nan 8.210 nan 0.000 0.433 196 G N -0.744 108.154 108.800 0.164 0.000 4.655 196 G HA2 -0.338 3.625 3.960 0.005 0.000 0.220 196 G HA3 -0.338 3.625 3.960 0.005 0.000 0.220 196 G C 0.708 175.672 174.900 0.107 0.000 1.403 196 G CA 0.314 45.490 45.100 0.127 0.000 0.931 196 G HN 0.544 nan 8.290 nan 0.000 0.654 197 S N 4.009 119.760 115.700 0.086 0.000 2.566 197 S HA 0.452 4.925 4.470 0.005 0.000 0.280 197 S C -1.980 172.642 174.600 0.037 0.000 1.343 197 S CA -0.050 58.180 58.200 0.049 0.000 1.036 197 S CB 1.004 64.224 63.200 0.035 0.000 0.866 197 S HN 0.558 nan 8.310 nan 0.000 0.526 198 P HA 0.293 nan 4.420 nan 0.000 0.272 198 P C -0.969 176.281 177.300 -0.083 0.000 1.223 198 P CA -0.197 62.882 63.100 -0.035 0.000 0.784 198 P CB 0.338 32.009 31.700 -0.049 0.000 0.923 199 L N 1.754 122.900 121.223 -0.129 0.000 2.341 199 L HA 0.500 4.843 4.340 0.005 0.000 0.278 199 L C -0.530 176.073 176.870 -0.445 0.000 1.005 199 L CA -1.118 53.516 54.840 -0.343 0.000 0.818 199 L CB 2.024 43.826 42.059 -0.429 0.000 1.259 199 L HN 0.035 nan 8.230 nan 0.000 0.418 200 V N 3.239 122.839 119.914 -0.524 0.000 2.384 200 V HA 0.447 4.569 4.120 0.005 0.000 0.287 200 V C -0.536 175.227 176.094 -0.551 0.000 1.020 200 V CA -0.338 61.729 62.300 -0.389 0.000 0.850 200 V CB 1.402 33.095 31.823 -0.217 0.000 0.987 200 V HN 0.384 nan 8.190 nan 0.000 0.436 201 F N 6.672 126.541 119.950 -0.135 0.000 2.469 201 F HA 0.628 5.158 4.527 0.005 0.000 0.332 201 F C -1.863 173.809 175.800 -0.214 0.000 1.103 201 F CA -2.274 55.626 58.000 -0.166 0.000 0.979 201 F CB 2.127 41.079 39.000 -0.080 0.000 1.137 201 F HN 0.329 nan 8.300 nan 0.000 0.463 202 P HA 0.172 nan 4.420 nan 0.000 0.293 202 P C -0.894 176.338 177.300 -0.113 0.000 1.304 202 P CA -0.682 62.314 63.100 -0.175 0.000 0.767 202 P CB 0.895 32.439 31.700 -0.259 0.000 1.247 203 K N -0.376 119.940 120.400 -0.140 0.000 2.440 203 K HA -0.058 4.265 4.320 0.005 0.000 0.270 203 K C 0.617 177.116 176.600 -0.169 0.000 0.980 203 K CA 0.459 56.582 56.287 -0.273 0.000 0.953 203 K CB -0.287 31.912 32.500 -0.501 0.000 0.925 203 K HN 0.641 nan 8.250 nan 0.000 0.497 204 H N -1.426 117.695 119.070 0.085 0.000 4.158 204 H HA -0.217 4.342 4.556 0.005 0.000 0.150 204 H C -0.170 175.257 175.328 0.165 0.000 0.823 204 H CA 1.113 57.224 56.048 0.105 0.000 1.252 204 H CB -1.504 28.318 29.762 0.100 0.000 0.889 204 H HN 0.711 nan 8.280 nan 0.000 0.437 205 H N 0.687 119.803 119.070 0.077 0.000 2.722 205 H HA 0.371 4.930 4.556 0.004 0.000 0.328 205 H C 0.196 175.481 175.328 -0.071 0.000 1.067 205 H CA -0.087 55.981 56.048 0.033 0.000 1.447 205 H CB 1.269 31.099 29.762 0.114 0.000 1.469 205 H HN -0.130 nan 8.280 nan 0.000 0.544 206 V N 5.326 125.205 119.914 -0.058 0.000 2.384 206 V HA 0.135 4.258 4.120 0.005 0.000 0.287 206 V C -0.047 175.911 176.094 -0.226 0.000 1.020 206 V CA -0.688 61.539 62.300 -0.122 0.000 0.850 206 V CB 1.683 33.454 31.823 -0.087 0.000 0.987 206 V HN 0.429 nan 8.190 nan 0.000 0.436 207 V N 3.825 123.575 119.914 -0.273 0.000 2.384 207 V HA 0.514 4.637 4.120 0.005 0.000 0.287 207 V C 0.151 176.140 176.094 -0.175 0.000 1.020 207 V CA -0.140 61.979 62.300 -0.301 0.000 0.850 207 V CB 1.802 33.327 31.823 -0.496 0.000 0.987 207 V HN 0.849 nan 8.190 nan 0.000 0.436 208 S N 5.766 121.363 115.700 -0.171 0.000 2.478 208 S HA 0.730 5.203 4.470 0.005 0.000 0.312 208 S C -0.824 173.679 174.600 -0.161 0.000 1.094 208 S CA -0.578 57.513 58.200 -0.182 0.000 1.081 208 S CB 0.633 63.730 63.200 -0.173 0.000 1.007 208 S HN 0.571 nan 8.310 nan 0.000 0.475 209 L N 4.727 125.834 121.223 -0.194 0.000 2.296 209 L HA 0.557 4.899 4.340 0.005 0.000 0.286 209 L C -0.206 176.547 176.870 -0.194 0.000 1.023 209 L CA -0.555 54.178 54.840 -0.179 0.000 0.812 209 L CB 1.549 43.485 42.059 -0.205 0.000 1.223 209 L HN 0.572 nan 8.230 nan 0.000 0.421 210 Q N 4.087 123.812 119.800 -0.126 0.000 2.340 210 Q HA 0.432 4.775 4.340 0.005 0.000 0.268 210 Q C -2.483 173.516 176.000 -0.001 0.000 1.031 210 Q CA -2.034 53.730 55.803 -0.063 0.000 0.804 210 Q CB 2.631 31.352 28.738 -0.029 0.000 1.286 210 Q HN 0.322 nan 8.270 nan 0.000 0.448 211 P HA -0.067 nan 4.420 nan 0.000 0.266 211 P C -0.123 177.235 177.300 0.096 0.000 1.195 211 P CA 0.096 63.328 63.100 0.220 0.000 0.768 211 P CB 0.872 32.739 31.700 0.278 0.000 0.838 212 V N 1.657 121.608 119.914 0.061 0.000 2.788 212 V HA 0.024 4.147 4.120 0.005 0.000 0.241 212 V C 1.519 177.619 176.094 0.009 0.000 1.083 212 V CA 1.369 63.679 62.300 0.017 0.000 1.103 212 V CB -0.455 31.354 31.823 -0.024 0.000 0.800 212 V HN 0.578 nan 8.190 nan 0.000 0.476 213 N N -0.931 117.770 118.700 0.001 0.000 2.690 213 N HA 0.068 4.810 4.740 0.005 0.000 0.187 213 N C -0.401 175.090 175.510 -0.031 0.000 1.295 213 N CA 0.119 53.158 53.050 -0.019 0.000 1.100 213 N CB 0.268 38.736 38.487 -0.032 0.000 1.336 213 N HN 0.175 nan 8.380 nan 0.000 0.458 214 D N 1.358 121.718 120.400 -0.067 0.000 3.284 214 D HA -0.151 4.492 4.640 0.005 0.000 0.205 214 D C -0.127 176.020 176.300 -0.256 0.000 1.175 214 D CA 0.845 54.752 54.000 -0.155 0.000 0.970 214 D CB -0.227 40.470 40.800 -0.172 0.000 0.803 214 D HN 0.379 nan 8.370 nan 0.000 0.386 215 K N 0.905 121.163 120.400 -0.236 0.000 2.373 215 K HA 0.074 4.397 4.320 0.005 0.000 0.202 215 K C -0.308 176.096 176.600 -0.326 0.000 1.025 215 K CA -0.363 55.822 56.287 -0.170 0.000 1.115 215 K CB 0.668 33.178 32.500 0.017 0.000 0.858 215 K HN 0.210 nan 8.250 nan 0.000 0.525 216 D N 0.492 120.574 120.400 -0.529 0.000 2.193 216 D HA 0.315 4.958 4.640 0.005 0.000 0.244 216 D C -0.630 175.305 176.300 -0.608 0.000 1.064 216 D CA -0.046 53.741 54.000 -0.355 0.000 0.845 216 D CB 0.793 41.501 40.800 -0.152 0.000 1.148 216 D HN -0.148 nan 8.370 nan 0.000 0.464 217 F N 0.376 120.424 119.950 0.164 0.000 2.578 217 F HA 0.249 4.780 4.527 0.007 0.000 0.311 217 F C 0.213 176.108 175.800 0.159 0.000 1.094 217 F CA -1.138 56.965 58.000 0.171 0.000 0.923 217 F CB 1.779 40.882 39.000 0.172 0.000 1.230 217 F HN -0.048 nan 8.300 nan 0.000 0.450 218 Q N 3.002 122.984 119.800 0.303 0.000 2.361 218 Q HA 0.553 4.896 4.340 0.005 0.000 0.250 218 Q C -1.281 174.817 176.000 0.164 0.000 1.023 218 Q CA 0.282 56.200 55.803 0.192 0.000 0.915 218 Q CB 0.374 29.177 28.738 0.108 0.000 1.238 218 Q HN 0.565 nan 8.270 nan 0.000 0.451 219 I N 2.803 123.482 120.570 0.183 0.000 2.378 219 I HA 0.363 4.536 4.170 0.005 0.000 0.291 219 I C -0.149 175.977 176.117 0.016 0.000 0.992 219 I CA -0.764 60.573 61.300 0.063 0.000 1.154 219 I CB 1.780 39.734 38.000 -0.076 0.000 1.315 219 I HN 0.636 nan 8.210 nan 0.000 0.448 220 S N 5.777 121.470 115.700 -0.011 0.000 2.549 220 S HA 0.761 5.234 4.470 0.005 0.000 0.297 220 S C -0.687 173.887 174.600 -0.043 0.000 1.115 220 S CA -0.606 57.579 58.200 -0.025 0.000 1.059 220 S CB 1.988 65.201 63.200 0.022 0.000 1.046 220 S HN 0.324 nan 8.310 nan 0.000 0.506 221 V N 3.458 123.332 119.914 -0.067 0.000 2.398 221 V HA 0.375 4.498 4.120 0.005 0.000 0.282 221 V C -0.288 175.821 176.094 0.025 0.000 1.014 221 V CA -0.500 61.789 62.300 -0.018 0.000 0.838 221 V CB 0.155 31.926 31.823 -0.086 0.000 1.018 221 V HN 1.111 nan 8.190 nan 0.000 0.432 222 D N 1.982 122.447 120.400 0.109 0.000 3.845 222 D HA -0.351 4.292 4.640 0.005 0.000 0.144 222 D C 1.329 177.702 176.300 0.122 0.000 0.889 222 D CA 2.271 56.368 54.000 0.161 0.000 1.096 222 D CB -0.405 40.564 40.800 0.282 0.000 0.515 222 D HN 0.853 nan 8.370 nan 0.000 0.525 223 H N 1.124 120.213 119.070 0.032 0.000 2.428 223 H HA 0.222 4.785 4.556 0.011 0.000 0.296 223 H C 0.981 176.301 175.328 -0.014 0.000 1.062 223 H CA 0.766 56.825 56.048 0.019 0.000 1.350 223 H CB -0.098 29.683 29.762 0.031 0.000 1.403 223 H HN 0.227 nan 8.280 nan 0.000 0.533 224 L N 1.308 122.462 121.223 -0.115 0.000 2.455 224 L HA 0.097 4.440 4.340 0.005 0.000 0.272 224 L C -0.401 176.379 176.870 -0.150 0.000 1.174 224 L CA 0.362 55.109 54.840 -0.155 0.000 0.869 224 L CB 0.502 42.487 42.059 -0.123 0.000 1.130 224 L HN 0.256 nan 8.230 nan 0.000 0.474 225 S N 5.793 121.407 115.700 -0.143 0.000 2.672 225 S HA 0.658 5.131 4.470 0.005 0.000 0.291 225 S C -0.790 173.783 174.600 -0.046 0.000 1.145 225 S CA -0.615 57.537 58.200 -0.079 0.000 1.013 225 S CB 0.841 63.992 63.200 -0.082 0.000 1.017 225 S HN 0.488 nan 8.310 nan 0.000 0.487 226 I N 3.755 124.327 120.570 0.004 0.000 2.608 226 I HA 0.459 4.632 4.170 0.005 0.000 0.295 226 I C -0.848 175.304 176.117 0.058 0.000 1.049 226 I CA -1.137 60.151 61.300 -0.019 0.000 1.063 226 I CB 2.000 39.927 38.000 -0.121 0.000 1.248 226 I HN 0.459 nan 8.210 nan 0.000 0.424 227 L N 5.611 126.836 121.223 0.004 0.000 2.315 227 L HA 0.314 4.656 4.340 0.005 0.000 0.283 227 L C -0.678 176.199 176.870 0.013 0.000 1.089 227 L CA 0.420 55.298 54.840 0.063 0.000 0.833 227 L CB -0.281 41.796 42.059 0.031 0.000 1.170 227 L HN 0.418 nan 8.230 nan 0.000 0.442 228 H N 4.287 123.446 119.070 0.148 0.000 2.473 228 H HA 0.601 5.161 4.556 0.006 0.000 0.327 228 H C -0.435 175.008 175.328 0.193 0.000 1.105 228 H CA -0.303 55.876 56.048 0.219 0.000 1.280 228 H CB 0.939 30.907 29.762 0.343 0.000 1.450 228 H HN 0.537 nan 8.280 nan 0.000 0.492 229 R N 1.045 121.686 120.500 0.234 0.000 2.664 229 R HA 0.229 4.571 4.340 0.005 0.000 0.286 229 R C -0.620 175.802 176.300 0.204 0.000 0.967 229 R CA -0.847 55.340 56.100 0.145 0.000 0.933 229 R CB 1.158 31.482 30.300 0.040 0.000 1.146 229 R HN 0.821 nan 8.270 nan 0.000 0.468 230 D N 0.636 121.128 120.400 0.153 0.000 2.699 230 D HA -0.138 4.505 4.640 0.005 0.000 0.239 230 D C -1.120 175.355 176.300 0.291 0.000 1.136 230 D CA 0.432 54.532 54.000 0.167 0.000 0.668 230 D CB -0.446 40.425 40.800 0.118 0.000 1.060 230 D HN 0.150 nan 8.370 nan 0.000 0.429 231 V N 0.445 120.546 119.914 0.312 0.000 2.530 231 V HA 0.548 4.671 4.120 0.005 0.000 0.282 231 V C 1.691 177.898 176.094 0.188 0.000 1.048 231 V CA 0.961 63.433 62.300 0.287 0.000 0.997 231 V CB 0.998 33.064 31.823 0.406 0.000 0.987 231 V HN 0.459 nan 8.190 nan 0.000 0.477 232 Q N 3.184 123.025 119.800 0.068 0.000 2.394 232 Q HA 0.287 4.630 4.340 0.005 0.000 0.218 232 Q C 0.777 176.761 176.000 -0.027 0.000 0.907 232 Q CA 0.938 56.762 55.803 0.035 0.000 0.919 232 Q CB 0.515 29.266 28.738 0.021 0.000 1.051 232 Q HN 0.833 nan 8.270 nan 0.000 0.538 233 E N -1.119 119.015 120.200 -0.108 0.000 2.354 233 E HA 0.557 4.910 4.350 0.005 0.000 0.283 233 E C -1.807 174.633 176.600 -0.267 0.000 0.938 233 E CA -0.556 55.742 56.400 -0.170 0.000 0.777 233 E CB 1.865 31.474 29.700 -0.152 0.000 1.222 233 E HN 0.388 nan 8.360 nan 0.000 0.423 234 I N 3.292 123.663 120.570 -0.331 0.000 2.378 234 I HA 0.464 4.637 4.170 0.005 0.000 0.291 234 I C -0.130 175.685 176.117 -0.503 0.000 0.992 234 I CA -0.565 60.460 61.300 -0.458 0.000 1.154 234 I CB 1.626 39.307 38.000 -0.531 0.000 1.315 234 I HN 0.235 nan 8.210 nan 0.000 0.448 235 R N 5.427 125.618 120.500 -0.515 0.000 2.439 235 R HA 0.489 4.832 4.340 0.005 0.000 0.310 235 R C -1.798 174.244 176.300 -0.430 0.000 0.955 235 R CA -0.634 55.232 56.100 -0.391 0.000 0.853 235 R CB 1.117 31.275 30.300 -0.237 0.000 1.171 235 R HN 0.403 nan 8.270 nan 0.000 0.449 236 Y N 2.709 122.917 120.300 -0.153 0.000 2.341 236 Y HA 0.325 4.876 4.550 0.002 0.000 0.337 236 Y C -0.028 175.781 175.900 -0.151 0.000 1.014 236 Y CA -0.693 57.318 58.100 -0.148 0.000 1.111 236 Y CB 1.715 40.062 38.460 -0.188 0.000 1.194 236 Y HN 0.547 nan 8.280 nan 0.000 0.462 237 E N 0.102 120.350 120.200 0.081 0.000 2.390 237 E HA 0.469 4.822 4.350 0.005 0.000 0.280 237 E C -1.854 174.755 176.600 0.015 0.000 0.992 237 E CA -1.096 55.312 56.400 0.014 0.000 0.790 237 E CB 1.646 31.346 29.700 0.001 0.000 1.248 237 E HN 0.228 nan 8.360 nan 0.000 0.447 238 V N 1.994 121.898 119.914 -0.017 0.000 2.540 238 V HA -0.001 4.122 4.120 0.005 0.000 0.297 238 V C 0.734 176.813 176.094 -0.024 0.000 1.024 238 V CA 0.356 62.638 62.300 -0.031 0.000 1.105 238 V CB 0.878 32.658 31.823 -0.072 0.000 0.938 238 V HN 0.729 nan 8.190 nan 0.000 0.482 239 S N 4.237 119.940 115.700 0.004 0.000 2.579 239 S HA 0.316 4.789 4.470 0.005 0.000 0.275 239 S C 1.336 175.940 174.600 0.006 0.000 1.345 239 S CA -0.020 58.192 58.200 0.020 0.000 1.031 239 S CB 1.200 64.430 63.200 0.049 0.000 0.892 239 S HN 0.989 nan 8.310 nan 0.000 0.529 240 A N 4.099 126.931 122.820 0.021 0.000 2.119 240 A HA 0.169 4.492 4.320 0.005 0.000 0.216 240 A C 0.837 178.446 177.584 0.042 0.000 1.152 240 A CA 0.704 52.759 52.037 0.030 0.000 0.708 240 A CB -0.184 18.844 19.000 0.047 0.000 0.805 240 A HN 0.787 nan 8.150 nan 0.000 0.460 241 K N 0.645 121.073 120.400 0.047 0.000 2.144 241 K HA 0.446 4.769 4.320 0.005 0.000 0.270 241 K C -0.452 176.172 176.600 0.039 0.000 1.005 241 K CA -0.076 56.246 56.287 0.059 0.000 0.932 241 K CB 0.965 33.507 32.500 0.070 0.000 1.021 241 K HN 0.198 nan 8.250 nan 0.000 0.462 242 K N 1.567 121.970 120.400 0.005 0.000 2.395 242 K HA 0.426 4.749 4.320 0.005 0.000 0.247 242 K C -0.756 175.723 176.600 -0.201 0.000 0.973 242 K CA -0.889 55.336 56.287 -0.104 0.000 0.828 242 K CB 2.110 34.504 32.500 -0.177 0.000 1.272 242 K HN 0.472 nan 8.250 nan 0.000 0.439 243 I N 2.170 122.616 120.570 -0.207 0.000 2.385 243 I HA 0.190 4.363 4.170 0.005 0.000 0.294 243 I C -0.602 175.240 176.117 -0.457 0.000 0.988 243 I CA -0.551 60.598 61.300 -0.252 0.000 1.265 243 I CB 0.588 38.388 38.000 -0.334 0.000 1.388 243 I HN 0.520 nan 8.210 nan 0.000 0.480 244 H N 7.292 126.333 119.070 -0.049 0.000 2.459 244 H HA 0.353 4.912 4.556 0.005 0.000 0.332 244 H C -1.268 173.972 175.328 -0.145 0.000 1.094 244 H CA -0.277 55.757 56.048 -0.022 0.000 1.224 244 H CB 1.353 31.149 29.762 0.057 0.000 1.449 244 H HN 0.404 nan 8.280 nan 0.000 0.484 245 F N 0.601 120.669 119.950 0.198 0.000 2.492 245 F HA 0.477 5.007 4.527 0.004 0.000 0.327 245 F C 0.511 176.376 175.800 0.109 0.000 1.079 245 F CA -0.929 57.171 58.000 0.166 0.000 0.967 245 F CB 1.483 40.503 39.000 0.034 0.000 1.169 245 F HN 0.527 nan 8.300 nan 0.000 0.472 246 A N 4.090 127.038 122.820 0.215 0.000 2.289 246 A HA 0.842 5.165 4.320 0.005 0.000 0.298 246 A C -0.307 177.336 177.584 0.099 0.000 1.208 246 A CA -0.564 51.406 52.037 -0.112 0.000 0.845 246 A CB 0.365 18.947 19.000 -0.698 0.000 1.125 246 A HN 0.850 nan 8.150 nan 0.000 0.517 247 R N 1.595 122.109 120.500 0.023 0.000 2.604 247 R HA 0.722 5.065 4.340 0.005 0.000 0.270 247 R C -0.902 175.464 176.300 0.110 0.000 1.052 247 R CA -0.628 55.633 56.100 0.268 0.000 0.902 247 R CB 1.302 31.772 30.300 0.283 0.000 1.233 247 R HN 0.896 nan 8.270 nan 0.000 0.455 248 F N -1.389 118.740 119.950 0.298 0.000 2.445 248 F HA -0.217 4.313 4.527 0.004 0.000 0.760 248 F C 0.323 176.266 175.800 0.239 0.000 0.533 248 F CA 0.423 58.628 58.000 0.343 0.000 1.007 248 F CB -0.564 38.776 39.000 0.566 0.000 1.798 248 F HN 0.636 nan 8.300 nan 0.000 0.280 249 R N 0.617 121.338 120.500 0.369 0.000 2.764 249 R HA 0.718 5.061 4.340 0.005 0.000 0.270 249 R C -0.864 175.504 176.300 0.114 0.000 1.014 249 R CA 0.099 56.291 56.100 0.153 0.000 0.904 249 R CB 1.180 31.473 30.300 -0.011 0.000 1.236 249 R HN 0.431 nan 8.270 nan 0.000 0.466 250 S N 0.896 116.644 115.700 0.080 0.000 2.488 250 S HA 0.570 5.043 4.470 0.005 0.000 0.278 250 S C -1.035 173.643 174.600 0.130 0.000 1.259 250 S CA -0.120 58.142 58.200 0.104 0.000 1.061 250 S CB -0.230 63.022 63.200 0.086 0.000 0.910 250 S HN 0.730 nan 8.310 nan 0.000 0.491 251 F N 7.582 127.510 119.950 -0.036 0.000 2.931 251 F HA 0.446 4.976 4.527 0.005 0.000 0.375 251 F C -2.650 173.139 175.800 -0.018 0.000 1.243 251 F CA -2.671 55.288 58.000 -0.070 0.000 1.206 251 F CB 0.645 39.553 39.000 -0.155 0.000 1.643 251 F HN 0.390 nan 8.300 nan 0.000 0.593 252 P HA 0.014 nan 4.420 nan 0.000 0.265 252 P C 1.148 178.455 177.300 0.011 0.000 1.193 252 P CA 0.148 63.340 63.100 0.154 0.000 0.765 252 P CB 0.481 32.307 31.700 0.211 0.000 0.823 253 F N 2.379 122.216 119.950 -0.188 0.000 2.085 253 F HA -0.238 4.292 4.527 0.004 0.000 0.299 253 F C 1.561 177.206 175.800 -0.258 0.000 1.096 253 F CA 1.646 59.411 58.000 -0.391 0.000 1.227 253 F CB -0.631 37.907 39.000 -0.770 0.000 0.983 253 F HN 0.393 nan 8.300 nan 0.000 0.482 254 W N 0.041 121.382 121.300 0.068 0.000 2.425 254 W HA -0.065 4.598 4.660 0.005 0.000 0.277 254 W C 2.725 179.225 176.519 -0.032 0.000 1.231 254 W CA 0.848 58.184 57.345 -0.014 0.000 1.248 254 W CB -0.446 29.091 29.460 0.128 0.000 1.117 254 W HN -0.068 nan 8.180 nan 0.000 0.568 255 R N 1.031 121.640 120.500 0.182 0.000 2.066 255 R HA -0.101 4.242 4.340 0.005 0.000 0.232 255 R C 2.268 178.598 176.300 0.050 0.000 1.131 255 R CA 1.417 57.616 56.100 0.165 0.000 0.955 255 R CB -0.301 30.145 30.300 0.244 0.000 0.851 255 R HN 0.050 nan 8.270 nan 0.000 0.432 256 R N -0.234 120.073 120.500 -0.322 0.000 2.103 256 R HA -0.137 4.206 4.340 0.005 0.000 0.242 256 R C 2.224 178.298 176.300 -0.377 0.000 1.142 256 R CA 1.847 57.574 56.100 -0.623 0.000 0.960 256 R CB -0.384 29.371 30.300 -0.908 0.000 0.858 256 R HN 0.138 nan 8.270 nan 0.000 0.439 257 V N 0.440 120.271 119.914 -0.138 0.000 2.295 257 V HA -0.301 3.822 4.120 0.005 0.000 0.246 257 V C 2.432 178.671 176.094 0.242 0.000 1.049 257 V CA 2.039 64.461 62.300 0.203 0.000 1.024 257 V CB -0.837 31.054 31.823 0.112 0.000 0.648 257 V HN 0.492 nan 8.190 nan 0.000 0.447 258 H N 0.437 119.565 119.070 0.097 0.000 2.290 258 H HA -0.208 4.351 4.556 0.005 0.000 0.298 258 H C 2.114 177.453 175.328 0.019 0.000 1.087 258 H CA 2.317 58.417 56.048 0.086 0.000 1.291 258 H CB -0.154 29.654 29.762 0.076 0.000 1.369 258 H HN 0.394 nan 8.280 nan 0.000 0.492 259 D N -0.065 120.313 120.400 -0.037 0.000 2.149 259 D HA -0.102 4.541 4.640 0.005 0.000 0.198 259 D C 2.413 178.541 176.300 -0.287 0.000 0.990 259 D CA 1.366 55.282 54.000 -0.140 0.000 0.839 259 D CB -0.214 40.567 40.800 -0.032 0.000 0.948 259 D HN 0.293 nan 8.370 nan 0.000 0.460 260 S N -0.993 114.477 115.700 -0.383 0.000 2.395 260 S HA 0.035 4.508 4.470 0.005 0.000 0.225 260 S C 1.493 175.708 174.600 -0.642 0.000 1.027 260 S CA 0.521 58.356 58.200 -0.609 0.000 0.965 260 S CB 0.017 62.688 63.200 -0.881 0.000 0.812 260 S HN 0.248 nan 8.310 nan 0.000 0.482 261 F N -0.219 119.685 119.950 -0.076 0.000 2.680 261 F HA 0.344 4.873 4.527 0.003 0.000 0.290 261 F C 1.669 177.408 175.800 -0.101 0.000 1.114 261 F CA -0.158 57.810 58.000 -0.054 0.000 1.333 261 F CB 0.170 39.169 39.000 -0.002 0.000 1.091 261 F HN 0.089 nan 8.300 nan 0.000 0.606 262 I N -0.943 119.600 120.570 -0.045 0.000 2.522 262 I HA 0.129 4.302 4.170 0.005 0.000 0.240 262 I C 0.527 176.517 176.117 -0.211 0.000 1.078 262 I CA 1.188 62.403 61.300 -0.143 0.000 1.422 262 I CB -0.451 37.428 38.000 -0.202 0.000 1.188 262 I HN -0.014 nan 8.210 nan 0.000 0.442 263 E N -0.577 119.391 120.200 -0.387 0.000 2.377 263 E HA 0.364 4.717 4.350 0.005 0.000 0.277 263 E C -1.133 175.340 176.600 -0.212 0.000 1.190 263 E CA 0.717 56.979 56.400 -0.230 0.000 0.917 263 E CB 1.394 31.027 29.700 -0.112 0.000 1.296 263 E HN 0.291 nan 8.360 nan 0.000 0.417 264 D N 0.000 120.336 120.400 -0.107 0.000 6.856 264 D HA 0.000 4.643 4.640 0.005 0.000 0.175 264 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 264 D CB 0.000 40.820 40.800 0.033 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683