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 3i4c_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLXXXX XXLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQXXXX DATA SEQUENCE XXXXXXXXXX XLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPLQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNXXXXXXX GRQVLIP 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.735 32.600 0.225 0.000 1.302 2 R N 1.161 121.699 120.500 0.065 0.000 2.582 2 R HA 0.861 5.202 4.340 0.000 0.000 0.271 2 R C -0.593 175.737 176.300 0.049 0.000 1.078 2 R CA -0.182 55.943 56.100 0.042 0.000 1.127 2 R CB 1.384 31.698 30.300 0.024 0.000 1.038 2 R HN 0.856 nan 8.270 nan 0.000 0.500 3 A N 1.409 124.257 122.820 0.046 0.000 2.518 3 A HA 0.294 4.614 4.320 0.000 0.000 0.295 3 A C -1.082 176.543 177.584 0.067 0.000 1.052 3 A CA -0.751 51.324 52.037 0.063 0.000 0.824 3 A CB 1.232 20.266 19.000 0.056 0.000 1.325 3 A HN 0.372 nan 8.150 nan 0.000 0.394 4 V N 3.626 123.607 119.914 0.112 0.000 2.406 4 V HA 0.546 4.666 4.120 0.000 0.000 0.272 4 V C 0.433 176.597 176.094 0.118 0.000 1.043 4 V CA -0.050 62.327 62.300 0.129 0.000 0.915 4 V CB 0.634 32.571 31.823 0.191 0.000 0.988 4 V HN 0.921 nan 8.190 nan 0.000 0.466 5 R N 3.558 124.090 120.500 0.052 0.000 2.912 5 R HA 0.725 5.066 4.340 0.000 0.000 0.262 5 R C -1.027 175.265 176.300 -0.013 0.000 1.057 5 R CA -1.032 55.068 56.100 -0.000 0.000 0.981 5 R CB 1.791 32.083 30.300 -0.014 0.000 1.201 5 R HN 0.494 nan 8.270 nan 0.000 0.484 14 S N 1.109 116.823 115.700 0.024 0.000 2.513 14 S HA 0.742 5.213 4.470 0.000 0.000 0.299 14 S C -1.319 173.296 174.600 0.027 0.000 1.087 14 S CA -0.509 57.703 58.200 0.019 0.000 1.012 14 S CB 1.697 64.902 63.200 0.008 0.000 1.044 14 S HN 0.468 nan 8.310 nan 0.000 0.485 15 L N 4.585 125.821 121.223 0.022 0.000 2.265 15 L HA 0.541 4.882 4.340 0.000 0.000 0.288 15 L C -0.213 176.668 176.870 0.018 0.000 1.058 15 L CA 0.646 55.500 54.840 0.023 0.000 0.809 15 L CB 0.757 42.826 42.059 0.016 0.000 1.179 15 L HN 0.800 nan 8.230 nan 0.000 0.429 16 Q N 2.426 122.238 119.800 0.021 0.000 2.495 16 Q HA 0.475 4.815 4.340 0.000 0.000 0.283 16 Q C -1.104 174.908 176.000 0.020 0.000 1.097 16 Q CA -0.840 54.972 55.803 0.016 0.000 0.836 16 Q CB 2.113 30.857 28.738 0.011 0.000 1.426 16 Q HN 0.480 nan 8.270 nan 0.000 0.459 17 E N 1.847 122.057 120.200 0.017 0.000 2.795 17 E HA 0.258 4.608 4.350 0.000 0.000 0.226 17 E C -1.149 175.462 176.600 0.019 0.000 1.088 17 E CA -0.257 56.156 56.400 0.021 0.000 0.812 17 E CB -0.023 29.688 29.700 0.017 0.000 1.328 17 E HN 0.514 nan 8.360 nan 0.000 0.410 18 I N -0.860 119.724 120.570 0.023 0.000 3.062 18 I HA 0.831 5.002 4.170 0.000 0.000 0.318 18 I C 0.835 176.964 176.117 0.021 0.000 1.026 18 I CA -1.210 60.100 61.300 0.016 0.000 1.096 18 I CB 1.271 39.277 38.000 0.010 0.000 1.348 18 I HN 0.318 nan 8.210 nan 0.000 0.543 19 G N 1.437 110.242 108.800 0.008 0.000 2.537 19 G HA2 0.463 4.423 3.960 0.000 0.000 0.273 19 G HA3 0.463 4.423 3.960 0.000 0.000 0.273 19 G C -0.530 174.370 174.900 0.000 0.000 1.189 19 G CA -0.581 44.519 45.100 0.000 0.000 0.881 19 G HN 0.508 nan 8.290 nan 0.000 0.535 20 V N 2.665 122.561 119.914 -0.030 0.000 2.385 20 V HA 0.183 4.303 4.120 0.000 0.000 0.269 20 V C -1.536 174.521 176.094 -0.061 0.000 1.043 20 V CA -1.057 61.205 62.300 -0.065 0.000 0.906 20 V CB 0.768 32.455 31.823 -0.227 0.000 0.995 20 V HN 0.584 nan 8.190 nan 0.000 0.467 21 P HA 0.131 nan 4.420 nan 0.000 0.268 21 P C -0.472 176.816 177.300 -0.021 0.000 1.208 21 P CA -0.221 62.873 63.100 -0.009 0.000 0.777 21 P CB 0.511 32.224 31.700 0.022 0.000 0.875 22 K N 3.282 123.676 120.400 -0.009 0.000 2.293 22 K HA 0.303 4.623 4.320 0.000 0.000 0.267 22 K C -2.339 174.268 176.600 0.011 0.000 1.010 22 K CA -2.136 54.144 56.287 -0.012 0.000 0.875 22 K CB 0.772 33.264 32.500 -0.014 0.000 1.106 22 K HN 0.321 nan 8.250 nan 0.000 0.450 23 P HA 0.020 nan 4.420 nan 0.000 0.271 23 P C -1.552 175.762 177.300 0.023 0.000 1.220 23 P CA 0.051 63.169 63.100 0.030 0.000 0.768 23 P CB 0.545 32.263 31.700 0.029 0.000 0.848 24 K N 1.682 122.101 120.400 0.032 0.000 2.422 24 K HA 0.637 4.957 4.320 0.000 0.000 0.251 24 K C 0.474 177.092 176.600 0.029 0.000 0.933 24 K CA -0.541 55.762 56.287 0.026 0.000 0.798 24 K CB 1.649 34.166 32.500 0.029 0.000 1.238 24 K HN 0.555 nan 8.250 nan 0.000 0.428 25 G N 2.804 111.617 108.800 0.022 0.000 2.565 25 G HA2 -0.291 3.669 3.960 0.000 0.000 0.295 25 G HA3 -0.291 3.669 3.960 0.000 0.000 0.295 25 G C -1.567 173.346 174.900 0.022 0.000 1.165 25 G CA 0.184 45.299 45.100 0.026 0.000 0.977 25 G HN 0.593 nan 8.290 nan 0.000 0.546 26 P HA 0.115 nan 4.420 nan 0.000 0.251 26 P C 0.585 177.896 177.300 0.018 0.000 1.223 26 P CA 0.502 63.597 63.100 -0.007 0.000 0.796 26 P CB 0.093 31.587 31.700 -0.344 0.000 1.068 27 Q N 0.063 119.878 119.800 0.026 0.000 2.474 27 Q HA 0.315 4.655 4.340 0.000 0.000 0.256 27 Q C -0.362 175.668 176.000 0.048 0.000 1.048 27 Q CA 0.169 56.002 55.803 0.050 0.000 0.922 27 Q CB 0.942 29.719 28.738 0.064 0.000 1.288 27 Q HN -0.077 nan 8.270 nan 0.000 0.484 28 V N 2.280 122.229 119.914 0.058 0.000 2.686 28 V HA 0.258 4.378 4.120 0.000 0.000 0.306 28 V C -1.155 174.980 176.094 0.069 0.000 1.065 28 V CA -0.818 61.510 62.300 0.045 0.000 0.894 28 V CB 1.824 33.658 31.823 0.018 0.000 1.004 28 V HN 0.529 nan 8.190 nan 0.000 0.424 29 L N 6.227 127.492 121.223 0.070 0.000 2.264 29 L HA 0.643 4.983 4.340 0.000 0.000 0.289 29 L C -0.552 176.398 176.870 0.133 0.000 1.044 29 L CA 0.371 55.270 54.840 0.099 0.000 0.807 29 L CB 0.787 42.886 42.059 0.066 0.000 1.192 29 L HN 0.536 nan 8.230 nan 0.000 0.425 30 I N 4.685 125.353 120.570 0.163 0.000 2.441 30 I HA 0.341 4.511 4.170 0.000 0.000 0.295 30 I C -0.098 176.131 176.117 0.187 0.000 0.994 30 I CA -0.822 60.570 61.300 0.154 0.000 1.144 30 I CB 1.669 39.735 38.000 0.110 0.000 1.314 30 I HN 0.552 nan 8.210 nan 0.000 0.445 31 K N 6.101 126.582 120.400 0.136 0.000 2.250 31 K HA 0.318 4.638 4.320 0.000 0.000 0.280 31 K C -0.820 175.728 176.600 -0.087 0.000 1.098 31 K CA -0.485 55.773 56.287 -0.050 0.000 0.916 31 K CB 0.648 33.157 32.500 0.015 0.000 1.209 31 K HN 0.401 nan 8.250 nan 0.000 0.461 32 V N 4.991 124.827 119.914 -0.129 0.000 2.509 32 V HA -0.078 4.042 4.120 0.000 0.000 0.297 32 V C 0.942 176.992 176.094 -0.074 0.000 1.014 32 V CA 0.873 63.132 62.300 -0.067 0.000 1.127 32 V CB 0.571 32.361 31.823 -0.055 0.000 0.925 32 V HN 0.893 nan 8.190 nan 0.000 0.480 33 E N 3.105 123.286 120.200 -0.031 0.000 2.465 33 E HA 0.443 4.793 4.350 0.000 0.000 0.209 33 E C 0.407 176.994 176.600 -0.021 0.000 0.951 33 E CA 0.457 56.841 56.400 -0.028 0.000 0.997 33 E CB 1.144 30.840 29.700 -0.006 0.000 1.025 33 E HN 0.773 nan 8.360 nan 0.000 0.500 34 A N 1.100 123.914 122.820 -0.011 0.000 2.465 34 A HA 0.697 5.017 4.320 0.000 0.000 0.292 34 A C -1.397 176.184 177.584 -0.006 0.000 1.041 34 A CA -0.451 51.580 52.037 -0.011 0.000 0.718 34 A CB 1.585 20.587 19.000 0.004 0.000 1.266 34 A HN 0.054 nan 8.150 nan 0.000 0.403 35 A N 2.079 124.884 122.820 -0.026 0.000 2.545 35 A HA 0.695 5.015 4.320 0.000 0.000 0.300 35 A C 0.504 178.068 177.584 -0.033 0.000 1.252 35 A CA 0.144 52.176 52.037 -0.008 0.000 0.753 35 A CB 0.152 19.147 19.000 -0.008 0.000 1.144 35 A HN 1.980 nan 8.150 nan 0.000 0.457 36 G N 0.444 109.228 108.800 -0.026 0.000 2.554 36 G HA2 0.475 4.435 3.960 0.000 0.000 0.238 36 G HA3 0.475 4.435 3.960 0.000 0.000 0.238 36 G C -0.391 174.490 174.900 -0.032 0.000 1.259 36 G CA -0.009 45.067 45.100 -0.040 0.000 0.843 36 G HN 0.913 nan 8.290 nan 0.000 0.582 37 V N 1.070 120.978 119.914 -0.011 0.000 2.588 37 V HA 0.567 4.687 4.120 0.000 0.000 0.304 37 V C 0.315 176.444 176.094 0.058 0.000 1.042 37 V CA -0.714 61.614 62.300 0.048 0.000 0.877 37 V CB 0.947 32.791 31.823 0.035 0.000 0.996 37 V HN 1.275 nan 8.190 nan 0.000 0.425 38 C N 2.057 121.421 119.300 0.105 0.000 3.285 38 C HA 0.626 5.086 4.460 0.000 0.000 0.320 38 C C 1.682 176.771 174.990 0.165 0.000 1.411 38 C CA -0.494 58.608 59.018 0.140 0.000 1.429 38 C CB 1.270 29.111 27.740 0.169 0.000 1.812 38 C HN 0.966 nan 8.230 nan 0.000 0.454 39 H N 1.251 120.364 119.070 0.070 0.000 2.431 39 H HA -0.090 4.466 4.556 0.000 0.000 0.297 39 H C 1.951 177.304 175.328 0.042 0.000 1.115 39 H CA 2.603 58.681 56.048 0.049 0.000 1.277 39 H CB 0.023 29.805 29.762 0.035 0.000 1.372 39 H HN 0.705 nan 8.280 nan 0.000 0.516 40 S N -0.303 115.402 115.700 0.008 0.000 2.440 40 S HA -0.130 4.340 4.470 0.000 0.000 0.238 40 S C 1.403 175.918 174.600 -0.141 0.000 1.010 40 S CA 1.186 59.319 58.200 -0.111 0.000 0.972 40 S CB -0.068 63.064 63.200 -0.113 0.000 0.774 40 S HN 0.579 nan 8.310 nan 0.000 0.501 41 D N 0.707 121.089 120.400 -0.029 0.000 2.317 41 D HA 0.027 4.668 4.640 0.000 0.000 0.211 41 D C 1.831 178.079 176.300 -0.085 0.000 0.966 41 D CA 0.424 54.405 54.000 -0.032 0.000 0.876 41 D CB 0.022 40.872 40.800 0.083 0.000 0.927 41 D HN 0.249 nan 8.370 nan 0.000 0.519 42 V N 0.967 120.786 119.914 -0.158 0.000 2.323 42 V HA -0.231 3.889 4.120 0.000 0.000 0.244 42 V C 2.764 178.741 176.094 -0.195 0.000 1.041 42 V CA 2.498 64.693 62.300 -0.176 0.000 1.025 42 V CB -1.245 30.407 31.823 -0.284 0.000 0.656 42 V HN 0.431 nan 8.190 nan 0.000 0.451 43 H N -1.851 117.053 119.070 -0.277 0.000 2.353 43 H HA -0.124 4.432 4.556 0.000 0.000 0.300 43 H C 2.195 177.429 175.328 -0.157 0.000 1.090 43 H CA 2.166 58.094 56.048 -0.201 0.000 1.327 43 H CB -0.337 29.300 29.762 -0.208 0.000 1.383 43 H HN 0.226 nan 8.280 nan 0.000 0.508 44 M N 0.171 119.668 119.600 -0.173 0.000 2.065 44 M HA -0.127 4.353 4.480 0.000 0.000 0.259 44 M C 2.467 178.696 176.300 -0.118 0.000 1.071 44 M CA 1.773 56.974 55.300 -0.163 0.000 1.109 44 M CB -0.939 31.548 32.600 -0.189 0.000 1.313 44 M HN 0.539 nan 8.290 nan 0.000 0.408 45 R N 0.234 120.677 120.500 -0.095 0.000 2.211 45 R HA -0.142 4.198 4.340 0.000 0.000 0.240 45 R C 0.688 176.954 176.300 -0.057 0.000 1.144 45 R CA 0.943 57.005 56.100 -0.062 0.000 0.992 45 R CB 0.212 30.491 30.300 -0.035 0.000 0.869 45 R HN 0.531 nan 8.270 nan 0.000 0.462 63 P HA 0.668 nan 4.420 nan 0.000 0.276 63 P C -1.441 175.821 177.300 -0.064 0.000 1.244 63 P CA -0.509 62.563 63.100 -0.047 0.000 0.801 63 P CB 2.100 33.778 31.700 -0.037 0.000 1.006 64 V N 0.058 119.930 119.914 -0.071 0.000 2.808 64 V HA 0.306 4.426 4.120 0.000 0.000 0.308 64 V C -0.586 175.452 176.094 -0.093 0.000 1.099 64 V CA -0.436 61.810 62.300 -0.090 0.000 0.920 64 V CB 2.335 34.101 31.823 -0.094 0.000 1.014 64 V HN 0.805 nan 8.190 nan 0.000 0.425 65 T N 7.782 122.282 114.554 -0.090 0.000 2.761 65 T HA 0.507 4.857 4.350 0.000 0.000 0.296 65 T C -0.025 174.574 174.700 -0.169 0.000 0.934 65 T CA -0.030 62.019 62.100 -0.085 0.000 1.091 65 T CB 0.635 69.487 68.868 -0.026 0.000 0.896 65 T HN 0.429 nan 8.240 nan 0.000 0.515 66 L N 1.927 122.938 121.223 -0.353 0.000 2.505 66 L HA 0.657 4.997 4.340 0.000 0.000 0.226 66 L C 1.244 177.685 176.870 -0.714 0.000 1.211 66 L CA 0.220 54.693 54.840 -0.611 0.000 0.828 66 L CB -0.026 41.482 42.059 -0.919 0.000 1.331 66 L HN 0.941 nan 8.230 nan 0.000 0.513 67 G N -0.535 107.908 108.800 -0.596 0.000 2.599 67 G HA2 -0.080 3.881 3.960 0.000 0.000 0.440 67 G HA3 -0.080 3.881 3.960 0.000 0.000 0.440 67 G C -0.026 174.871 174.900 -0.005 0.000 1.018 67 G CA -0.037 44.986 45.100 -0.128 0.000 1.311 67 G HN 1.021 nan 8.290 nan 0.000 0.604 68 H N -0.293 118.776 119.070 -0.001 0.000 2.586 68 H HA 0.272 4.828 4.556 0.000 0.000 0.273 68 H C 0.072 175.454 175.328 0.090 0.000 0.997 68 H CA 0.418 56.499 56.048 0.056 0.000 1.177 68 H CB 0.989 30.778 29.762 0.044 0.000 1.471 68 H HN 0.544 nan 8.280 nan 0.000 0.538 69 E N 2.005 122.078 120.200 -0.211 0.000 2.173 69 E HA 0.404 4.754 4.350 0.000 0.000 0.249 69 E C -0.670 175.924 176.600 -0.010 0.000 0.923 69 E CA -0.329 56.011 56.400 -0.100 0.000 0.754 69 E CB 1.425 31.027 29.700 -0.163 0.000 1.177 69 E HN 0.338 nan 8.360 nan 0.000 0.430 70 I N 1.779 122.368 120.570 0.031 0.000 2.441 70 I HA 0.722 4.893 4.170 0.000 0.000 0.295 70 I C -0.173 175.990 176.117 0.076 0.000 0.994 70 I CA -0.869 60.465 61.300 0.056 0.000 1.144 70 I CB 1.840 39.882 38.000 0.069 0.000 1.314 70 I HN 0.368 nan 8.210 nan 0.000 0.445 71 A N 3.964 126.826 122.820 0.071 0.000 2.566 71 A HA 0.949 5.269 4.320 0.000 0.000 0.297 71 A C -0.523 177.098 177.584 0.063 0.000 1.059 71 A CA -0.155 51.933 52.037 0.084 0.000 0.691 71 A CB 1.790 20.838 19.000 0.080 0.000 1.282 71 A HN 1.014 nan 8.150 nan 0.000 0.401 72 G N 0.551 109.395 108.800 0.073 0.000 2.325 72 G HA2 0.490 4.450 3.960 0.000 0.000 0.295 72 G HA3 0.490 4.450 3.960 0.000 0.000 0.295 72 G C -1.651 173.290 174.900 0.069 0.000 1.274 72 G CA -0.838 44.294 45.100 0.053 0.000 0.857 72 G HN 0.672 nan 8.290 nan 0.000 0.499 73 K N 0.018 120.454 120.400 0.060 0.000 2.130 73 K HA 0.524 4.844 4.320 0.000 0.000 0.268 73 K C -0.074 176.581 176.600 0.091 0.000 0.983 73 K CA -0.630 55.702 56.287 0.074 0.000 0.893 73 K CB 2.096 34.633 32.500 0.062 0.000 1.066 73 K HN 0.330 nan 8.250 nan 0.000 0.450 74 I N 3.227 123.854 120.570 0.096 0.000 2.505 74 I HA -0.091 4.079 4.170 0.000 0.000 0.287 74 I C 1.394 177.570 176.117 0.098 0.000 1.104 74 I CA 0.323 61.681 61.300 0.097 0.000 1.387 74 I CB 0.735 38.792 38.000 0.096 0.000 1.404 74 I HN 0.742 nan 8.210 nan 0.000 0.528 75 E N 5.806 126.078 120.200 0.120 0.000 2.060 75 E HA 0.001 4.351 4.350 0.000 0.000 0.189 75 E C 0.262 176.901 176.600 0.066 0.000 0.974 75 E CA 1.031 57.505 56.400 0.123 0.000 0.808 75 E CB 0.417 30.238 29.700 0.202 0.000 0.768 75 E HN 0.662 nan 8.360 nan 0.000 0.453 76 E N -0.704 119.529 120.200 0.054 0.000 2.375 76 E HA 0.395 4.745 4.350 0.000 0.000 0.280 76 E C -1.541 175.074 176.600 0.025 0.000 0.972 76 E CA -0.719 55.697 56.400 0.027 0.000 0.782 76 E CB 1.793 31.495 29.700 0.003 0.000 1.229 76 E HN 0.009 nan 8.360 nan 0.000 0.439 77 V N 0.506 120.427 119.914 0.012 0.000 2.715 77 V HA 0.911 5.031 4.120 0.000 0.000 0.310 77 V C 0.480 176.568 176.094 -0.010 0.000 1.054 77 V CA -0.034 62.266 62.300 -0.001 0.000 0.928 77 V CB 1.372 33.186 31.823 -0.015 0.000 1.007 77 V HN 0.717 nan 8.190 nan 0.000 0.437 78 G N 1.800 110.593 108.800 -0.012 0.000 2.634 78 G HA2 0.245 4.205 3.960 0.000 0.000 0.255 78 G HA3 0.245 4.205 3.960 0.000 0.000 0.255 78 G C 0.494 175.379 174.900 -0.025 0.000 1.205 78 G CA 0.312 45.407 45.100 -0.008 0.000 0.884 78 G HN 1.054 nan 8.290 nan 0.000 0.549 79 D N -1.135 119.256 120.400 -0.014 0.000 2.378 79 D HA -0.073 4.567 4.640 0.000 0.000 0.227 79 D C 1.059 177.344 176.300 -0.024 0.000 1.012 79 D CA 0.668 54.657 54.000 -0.018 0.000 0.905 79 D CB 0.296 41.092 40.800 -0.007 0.000 0.895 79 D HN 0.641 nan 8.370 nan 0.000 0.532 80 E N 0.016 120.201 120.200 -0.025 0.000 2.511 80 E HA 0.114 4.464 4.350 0.000 0.000 0.209 80 E C 0.110 176.649 176.600 -0.103 0.000 0.986 80 E CA -0.202 56.191 56.400 -0.012 0.000 0.974 80 E CB 1.460 31.188 29.700 0.047 0.000 1.030 80 E HN 0.041 nan 8.360 nan 0.000 0.490 81 V N 2.172 121.952 119.914 -0.223 0.000 2.655 81 V HA 0.032 4.152 4.120 0.000 0.000 0.300 81 V C 0.190 175.948 176.094 -0.560 0.000 1.044 81 V CA 0.174 62.102 62.300 -0.620 0.000 1.095 81 V CB 1.097 32.718 31.823 -0.337 0.000 0.952 81 V HN -0.107 nan 8.190 nan 0.000 0.485 82 V N 3.314 122.707 119.914 -0.868 0.000 2.709 82 V HA 0.800 4.920 4.120 0.000 0.000 0.308 82 V C 0.810 176.788 176.094 -0.193 0.000 1.062 82 V CA 0.324 62.415 62.300 -0.348 0.000 0.901 82 V CB 1.276 33.001 31.823 -0.163 0.000 1.003 82 V HN 1.108 nan 8.190 nan 0.000 0.425 83 G N 3.076 111.782 108.800 -0.157 0.000 2.176 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 83 G C -0.410 174.170 174.900 -0.533 0.000 0.979 83 G CA 0.493 45.417 45.100 -0.293 0.000 0.641 83 G HN 0.692 nan 8.290 nan 0.000 0.530 84 Y N 0.185 120.418 120.300 -0.113 0.000 2.524 84 Y HA 0.718 5.268 4.550 0.000 0.000 0.347 84 Y C 0.346 176.207 175.900 -0.065 0.000 1.005 84 Y CA -0.560 57.500 58.100 -0.066 0.000 1.025 84 Y CB 2.373 40.809 38.460 -0.040 0.000 1.275 84 Y HN 0.176 nan 8.280 nan 0.000 0.460 85 S N 0.732 116.500 115.700 0.113 0.000 2.627 85 S HA 0.410 4.880 4.470 0.000 0.000 0.283 85 S C -1.131 173.511 174.600 0.070 0.000 1.127 85 S CA -1.316 56.919 58.200 0.057 0.000 0.863 85 S CB 1.980 65.191 63.200 0.018 0.000 1.121 85 S HN 0.545 nan 8.310 nan 0.000 0.479 86 K N 0.206 120.636 120.400 0.049 0.000 2.485 86 K HA 0.325 4.645 4.320 0.000 0.000 0.277 86 K C 1.183 177.815 176.600 0.054 0.000 0.990 86 K CA 1.313 57.632 56.287 0.053 0.000 0.994 86 K CB -0.231 32.292 32.500 0.039 0.000 0.906 86 K HN 0.940 nan 8.250 nan 0.000 0.488 87 G N 2.879 111.717 108.800 0.063 0.000 2.258 87 G HA2 -0.210 3.750 3.960 0.000 0.000 0.233 87 G HA3 -0.210 3.750 3.960 0.000 0.000 0.233 87 G C -0.418 174.521 174.900 0.065 0.000 1.006 87 G CA 0.108 45.242 45.100 0.057 0.000 0.620 87 G HN 0.731 nan 8.290 nan 0.000 0.511 88 D N 0.743 121.193 120.400 0.082 0.000 2.455 88 D HA 0.374 5.014 4.640 0.000 0.000 0.241 88 D C 0.443 176.808 176.300 0.109 0.000 1.138 88 D CA 0.018 54.078 54.000 0.101 0.000 0.877 88 D CB 1.449 42.344 40.800 0.158 0.000 1.187 88 D HN 0.311 nan 8.370 nan 0.000 0.451 89 L N 3.711 124.995 121.223 0.102 0.000 2.276 89 L HA 0.400 4.740 4.340 0.000 0.000 0.286 89 L C -0.500 176.456 176.870 0.143 0.000 1.061 89 L CA -0.381 54.521 54.840 0.104 0.000 0.807 89 L CB 1.165 43.274 42.059 0.083 0.000 1.177 89 L HN 0.240 nan 8.230 nan 0.000 0.429 90 V N 2.192 122.198 119.914 0.153 0.000 3.159 90 V HA 1.029 5.149 4.120 0.000 0.000 0.308 90 V C -0.542 175.676 176.094 0.207 0.000 1.190 90 V CA -0.372 62.051 62.300 0.205 0.000 1.037 90 V CB 1.184 33.129 31.823 0.204 0.000 1.060 90 V HN 1.052 nan 8.190 nan 0.000 0.437 91 A N 1.518 124.514 122.820 0.293 0.000 2.322 91 A HA 0.995 5.315 4.320 0.000 0.000 0.327 91 A C -0.753 177.062 177.584 0.385 0.000 1.134 91 A CA -0.808 51.419 52.037 0.317 0.000 0.831 91 A CB 1.929 21.154 19.000 0.376 0.000 1.288 91 A HN 1.635 nan 8.150 nan 0.000 0.472 92 V N 1.490 121.543 119.914 0.232 0.000 2.709 92 V HA 0.337 4.457 4.120 0.000 0.000 0.308 92 V C -0.584 175.331 176.094 -0.298 0.000 1.062 92 V CA -0.963 61.380 62.300 0.072 0.000 0.901 92 V CB 1.978 33.840 31.823 0.065 0.000 1.003 92 V HN 0.897 nan 8.190 nan 0.000 0.425 93 N N 6.413 124.820 118.700 -0.488 0.000 2.415 93 N HA 0.304 5.044 4.740 0.000 0.000 0.246 93 N C -1.304 174.018 175.510 -0.313 0.000 1.078 93 N CA -2.083 50.570 53.050 -0.662 0.000 0.942 93 N CB 1.722 39.887 38.487 -0.537 0.000 1.140 93 N HN 0.358 nan 8.380 nan 0.000 0.501 94 P HA -0.037 nan 4.420 nan 0.000 0.229 94 P C 0.177 177.320 177.300 -0.261 0.000 1.160 94 P CA 0.205 63.245 63.100 -0.101 0.000 0.777 94 P CB 0.497 32.301 31.700 0.173 0.000 0.814 95 L N 1.438 122.366 121.223 -0.492 0.000 2.259 95 L HA 0.296 4.636 4.340 0.000 0.000 0.288 95 L C -0.405 176.112 176.870 -0.588 0.000 1.051 95 L CA -0.183 54.214 54.840 -0.739 0.000 0.824 95 L CB 0.201 41.693 42.059 -0.945 0.000 1.206 95 L HN -0.131 nan 8.230 nan 0.000 0.429 96 Q N 3.737 123.184 119.800 -0.589 0.000 2.327 96 Q HA 0.589 4.930 4.340 0.000 0.000 0.270 96 Q C 0.178 176.000 176.000 -0.298 0.000 1.022 96 Q CA -0.625 54.801 55.803 -0.627 0.000 0.773 96 Q CB 1.780 29.918 28.738 -0.999 0.000 1.251 96 Q HN 0.819 nan 8.270 nan 0.000 0.457 97 G N 1.291 110.003 108.800 -0.146 0.000 2.527 97 G HA2 0.108 4.068 3.960 0.000 0.000 0.248 97 G HA3 0.108 4.068 3.960 0.000 0.000 0.248 97 G C 0.614 175.487 174.900 -0.046 0.000 1.231 97 G CA -0.405 44.648 45.100 -0.077 0.000 0.838 97 G HN 0.770 nan 8.290 nan 0.000 0.570 98 E N 0.069 120.250 120.200 -0.032 0.000 2.274 98 E HA 0.175 4.525 4.350 0.000 0.000 0.194 98 E C 1.765 178.361 176.600 -0.007 0.000 0.996 98 E CA 1.060 57.450 56.400 -0.016 0.000 0.840 98 E CB -0.087 29.611 29.700 -0.003 0.000 0.772 98 E HN 1.207 nan 8.360 nan 0.000 0.491 99 G N 0.447 109.243 108.800 -0.006 0.000 2.284 99 G HA2 -0.422 3.538 3.960 0.000 0.000 0.230 99 G HA3 -0.422 3.538 3.960 0.000 0.000 0.230 99 G C 1.283 176.177 174.900 -0.011 0.000 1.021 99 G CA 0.311 45.404 45.100 -0.012 0.000 0.619 99 G HN 0.377 nan 8.290 nan 0.000 0.510 100 N N 0.444 119.145 118.700 0.002 0.000 2.368 100 N HA 0.089 4.829 4.740 0.000 0.000 0.176 100 N C 1.798 177.317 175.510 0.015 0.000 1.021 100 N CA 1.288 54.341 53.050 0.006 0.000 0.888 100 N CB -0.268 38.226 38.487 0.013 0.000 0.995 100 N HN 1.087 nan 8.380 nan 0.000 0.437 101 C N -0.453 118.868 119.300 0.035 0.000 2.705 101 C HA 0.125 4.585 4.460 0.000 0.000 0.365 101 C C 1.989 177.004 174.990 0.042 0.000 1.353 101 C CA -0.979 58.082 59.018 0.071 0.000 2.339 101 C CB -0.684 27.131 27.740 0.125 0.000 2.576 101 C HN 0.561 nan 8.230 nan 0.000 0.716 102 Y N 1.244 121.487 120.300 -0.096 0.000 2.114 102 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 102 Y C 2.133 177.830 175.900 -0.337 0.000 1.165 102 Y CA 2.454 60.397 58.100 -0.261 0.000 1.148 102 Y CB -0.770 37.425 38.460 -0.440 0.000 0.972 102 Y HN 0.793 nan 8.280 nan 0.000 0.504 103 Y N -1.508 118.757 120.300 -0.058 0.000 2.242 103 Y HA -0.222 4.328 4.550 0.000 0.000 0.291 103 Y C 2.843 178.636 175.900 -0.177 0.000 1.137 103 Y CA 1.371 59.375 58.100 -0.159 0.000 1.181 103 Y CB -1.082 37.339 38.460 -0.065 0.000 0.989 103 Y HN 0.212 nan 8.280 nan 0.000 0.527 104 C N -0.314 118.980 119.300 -0.011 0.000 2.466 104 C HA -0.121 4.339 4.460 0.000 0.000 0.278 104 C C 2.687 177.620 174.990 -0.095 0.000 1.288 104 C CA 0.734 59.733 59.018 -0.032 0.000 1.722 104 C CB -0.904 26.828 27.740 -0.012 0.000 2.017 104 C HN 0.493 nan 8.230 nan 0.000 0.488 105 R N 1.194 121.601 120.500 -0.155 0.000 2.120 105 R HA -0.055 4.285 4.340 0.000 0.000 0.234 105 R C 1.824 177.991 176.300 -0.221 0.000 1.123 105 R CA 1.534 57.531 56.100 -0.171 0.000 0.975 105 R CB -0.377 29.822 30.300 -0.169 0.000 0.866 105 R HN 0.727 nan 8.270 nan 0.000 0.446 106 I N -3.047 117.310 120.570 -0.355 0.000 3.684 106 I HA 0.325 4.495 4.170 0.000 0.000 0.304 106 I C 0.717 176.745 176.117 -0.149 0.000 1.278 106 I CA 0.595 61.711 61.300 -0.307 0.000 1.272 106 I CB 0.415 38.112 38.000 -0.505 0.000 1.029 106 I HN 0.190 nan 8.210 nan 0.000 0.458 107 G N 1.636 110.376 108.800 -0.099 0.000 2.132 107 G HA2 -0.204 3.756 3.960 0.000 0.000 0.234 107 G HA3 -0.204 3.756 3.960 0.000 0.000 0.234 107 G C -0.005 174.927 174.900 0.053 0.000 0.989 107 G CA 0.022 45.110 45.100 -0.021 0.000 0.676 107 G HN 0.524 nan 8.290 nan 0.000 0.522 108 E N 0.532 120.771 120.200 0.064 0.000 3.269 108 E HA 0.155 4.505 4.350 0.000 0.000 0.221 108 E C 1.502 178.139 176.600 0.062 0.000 1.113 108 E CA 0.265 56.764 56.400 0.164 0.000 1.385 108 E CB 0.082 29.872 29.700 0.150 0.000 1.345 108 E HN 0.895 nan 8.360 nan 0.000 0.435 109 E N 0.846 121.108 120.200 0.103 0.000 2.331 109 E HA -0.248 4.102 4.350 0.000 0.000 0.199 109 E C 1.407 177.978 176.600 -0.049 0.000 1.008 109 E CA 1.154 57.571 56.400 0.028 0.000 0.843 109 E CB -0.373 29.351 29.700 0.040 0.000 0.761 109 E HN 0.377 nan 8.360 nan 0.000 0.507 110 H N 0.854 119.854 119.070 -0.116 0.000 2.521 110 H HA 0.006 4.562 4.556 0.000 0.000 0.286 110 H C 1.479 176.674 175.328 -0.221 0.000 1.034 110 H CA 0.651 56.563 56.048 -0.227 0.000 1.278 110 H CB -0.286 29.359 29.762 -0.196 0.000 1.386 110 H HN 0.284 nan 8.280 nan 0.000 0.567 111 L N 1.123 121.959 121.223 -0.644 0.000 2.741 111 L HA 0.157 4.497 4.340 0.000 0.000 0.237 111 L C 0.702 177.348 176.870 -0.373 0.000 1.178 111 L CA -0.602 53.889 54.840 -0.582 0.000 0.973 111 L CB 0.261 41.843 42.059 -0.796 0.000 1.255 111 L HN 0.179 nan 8.230 nan 0.000 0.498 112 C N 0.716 119.905 119.300 -0.185 0.000 2.641 112 C HA -0.079 4.381 4.460 0.000 0.000 0.412 112 C C 1.901 176.864 174.990 -0.045 0.000 1.312 112 C CA -0.110 58.879 59.018 -0.047 0.000 1.838 112 C CB 0.355 28.062 27.740 -0.055 0.000 2.682 112 C HN 0.494 nan 8.230 nan 0.000 0.627 113 D N 1.400 121.823 120.400 0.039 0.000 2.224 113 D HA 0.002 4.643 4.640 0.000 0.000 0.205 113 D C 0.733 177.045 176.300 0.021 0.000 0.965 113 D CA 1.280 55.301 54.000 0.034 0.000 0.852 113 D CB 0.056 40.906 40.800 0.083 0.000 0.947 113 D HN 0.628 nan 8.370 nan 0.000 0.494 114 S N 1.304 117.014 115.700 0.018 0.000 2.359 114 S HA 0.230 4.700 4.470 0.000 0.000 0.148 114 S C -2.499 172.104 174.600 0.005 0.000 1.610 114 S CA -1.024 57.188 58.200 0.021 0.000 1.274 114 S CB 2.199 65.415 63.200 0.027 0.000 1.380 114 S HN 0.090 nan 8.310 nan 0.000 0.380 115 P HA 0.312 nan 4.420 nan 0.000 0.276 115 P C -0.609 176.683 177.300 -0.012 0.000 1.244 115 P CA -0.631 62.440 63.100 -0.049 0.000 0.801 115 P CB 0.901 32.537 31.700 -0.107 0.000 1.006 116 R N 1.734 122.176 120.500 -0.095 0.000 2.215 116 R HA 0.282 4.622 4.340 0.000 0.000 0.337 116 R C -1.238 175.016 176.300 -0.077 0.000 1.010 116 R CA -0.471 55.560 56.100 -0.115 0.000 0.871 116 R CB 0.236 30.345 30.300 -0.319 0.000 1.134 116 R HN 0.490 nan 8.270 nan 0.000 0.477 117 W N 8.250 129.484 121.300 -0.110 0.000 2.299 117 W HA 0.292 4.952 4.660 0.000 0.000 0.319 117 W C -0.992 175.519 176.519 -0.013 0.000 1.008 117 W CA -1.548 55.741 57.345 -0.093 0.000 1.384 117 W CB 0.521 29.934 29.460 -0.077 0.000 1.220 117 W HN 0.496 nan 8.180 nan 0.000 0.402 118 L N 5.797 127.217 121.223 0.327 0.000 2.540 118 L HA 0.173 4.513 4.340 0.000 0.000 0.276 118 L C 1.520 178.518 176.870 0.215 0.000 1.212 118 L CA 1.459 56.459 54.840 0.267 0.000 0.893 118 L CB -0.120 42.046 42.059 0.178 0.000 1.138 118 L HN 0.835 nan 8.230 nan 0.000 0.491 119 G N 2.857 111.723 108.800 0.109 0.000 2.199 119 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 119 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 119 G C 0.650 175.455 174.900 -0.158 0.000 0.982 119 G CA 0.253 45.339 45.100 -0.024 0.000 0.632 119 G HN 0.513 nan 8.290 nan 0.000 0.529 120 I N 0.387 120.847 120.570 -0.184 0.000 3.518 120 I HA 0.182 4.352 4.170 0.000 0.000 0.260 120 I C 1.580 177.616 176.117 -0.134 0.000 1.148 120 I CA 1.719 62.819 61.300 -0.334 0.000 1.440 120 I CB -0.703 36.835 38.000 -0.770 0.000 1.485 120 I HN 0.368 nan 8.210 nan 0.000 0.456 121 N N -0.214 118.499 118.700 0.022 0.000 2.241 121 N HA 0.147 4.887 4.740 0.000 0.000 0.238 121 N C -0.558 175.064 175.510 0.187 0.000 1.244 121 N CA -0.155 52.940 53.050 0.076 0.000 0.880 121 N CB 0.500 39.049 38.487 0.104 0.000 1.179 121 N HN 0.122 nan 8.380 nan 0.000 0.513 122 F N 0.502 120.448 119.950 -0.007 0.000 2.619 122 F HA 0.358 4.885 4.527 0.000 0.000 0.308 122 F C -0.954 174.841 175.800 -0.009 0.000 1.097 122 F CA -0.991 57.012 58.000 0.005 0.000 0.953 122 F CB 1.636 40.652 39.000 0.027 0.000 1.287 122 F HN -0.210 nan 8.300 nan 0.000 0.446 123 D N 2.467 122.762 120.400 -0.174 0.000 2.493 123 D HA 0.268 4.908 4.640 0.000 0.000 0.240 123 D C 0.369 176.721 176.300 0.086 0.000 1.142 123 D CA 0.693 54.656 54.000 -0.062 0.000 0.872 123 D CB 1.221 41.946 40.800 -0.124 0.000 1.173 123 D HN 0.732 nan 8.370 nan 0.000 0.467 124 G N 0.527 109.350 108.800 0.039 0.000 2.782 124 G HA2 0.437 4.397 3.960 0.000 0.000 0.201 124 G HA3 0.437 4.397 3.960 0.000 0.000 0.201 124 G C 0.519 175.473 174.900 0.090 0.000 1.374 124 G CA 0.034 45.174 45.100 0.066 0.000 1.039 124 G HN 0.435 nan 8.290 nan 0.000 0.576 125 A N -1.541 121.349 122.820 0.117 0.000 2.275 125 A HA 0.309 4.629 4.320 0.000 0.000 0.212 125 A C 0.494 178.216 177.584 0.230 0.000 1.201 125 A CA -0.100 52.026 52.037 0.148 0.000 0.843 125 A CB -0.273 18.797 19.000 0.117 0.000 0.873 125 A HN 0.408 nan 8.150 nan 0.000 0.492 126 Y N 0.858 121.154 120.300 -0.007 0.000 3.103 126 Y HA 0.471 5.021 4.550 0.000 0.000 0.389 126 Y C 0.885 176.779 175.900 -0.011 0.000 1.082 126 Y CA -0.295 57.796 58.100 -0.016 0.000 1.987 126 Y CB -1.139 37.312 38.460 -0.015 0.000 2.096 126 Y HN 0.417 nan 8.280 nan 0.000 0.423 127 A N -0.797 122.093 122.820 0.117 0.000 2.557 127 A HA 0.499 4.819 4.320 0.000 0.000 0.292 127 A C 0.691 178.266 177.584 -0.014 0.000 1.139 127 A CA -0.735 51.339 52.037 0.062 0.000 0.665 127 A CB 0.798 19.851 19.000 0.088 0.000 1.285 127 A HN 0.258 nan 8.150 nan 0.000 0.433 128 E N -1.067 119.102 120.200 -0.052 0.000 2.216 128 E HA 0.043 4.393 4.350 0.000 0.000 0.192 128 E C -0.785 175.472 176.600 -0.572 0.000 0.988 128 E CA 1.265 57.494 56.400 -0.285 0.000 0.834 128 E CB 0.023 29.573 29.700 -0.250 0.000 0.772 128 E HN 0.520 nan 8.360 nan 0.000 0.479 129 Y N -1.239 119.084 120.300 0.038 0.000 2.553 129 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 129 Y C -0.564 175.367 175.900 0.052 0.000 1.019 129 Y CA -1.095 57.030 58.100 0.042 0.000 1.032 129 Y CB 2.121 40.601 38.460 0.035 0.000 1.284 129 Y HN -0.306 nan 8.280 nan 0.000 0.466 130 V N 3.717 123.762 119.914 0.218 0.000 2.932 130 V HA 0.534 4.654 4.120 0.000 0.000 0.307 130 V C -1.666 174.526 176.094 0.162 0.000 1.147 130 V CA -0.737 61.661 62.300 0.164 0.000 0.951 130 V CB 1.942 33.845 31.823 0.132 0.000 1.031 130 V HN 0.618 nan 8.190 nan 0.000 0.426 131 I N 5.923 126.595 120.570 0.170 0.000 2.353 131 I HA 0.406 4.576 4.170 0.000 0.000 0.293 131 I C -0.069 176.154 176.117 0.177 0.000 0.992 131 I CA -0.270 61.134 61.300 0.173 0.000 1.268 131 I CB 1.724 39.843 38.000 0.199 0.000 1.387 131 I HN 0.347 nan 8.210 nan 0.000 0.478 132 V N 9.856 129.844 119.914 0.124 0.000 2.350 132 V HA 0.195 4.315 4.120 0.000 0.000 0.276 132 V C -1.485 174.658 176.094 0.080 0.000 1.028 132 V CA -1.242 61.112 62.300 0.090 0.000 0.860 132 V CB 1.382 33.258 31.823 0.088 0.000 0.990 132 V HN 0.582 nan 8.190 nan 0.000 0.453 133 P HA -0.163 nan 4.420 nan 0.000 0.216 133 P C 0.334 177.703 177.300 0.116 0.000 1.154 133 P CA 1.601 64.707 63.100 0.009 0.000 0.865 133 P CB 0.126 31.721 31.700 -0.175 0.000 0.789 134 H N -2.668 116.456 119.070 0.090 0.000 2.856 134 H HA 0.090 4.646 4.556 0.000 0.000 0.355 134 H C 0.458 175.795 175.328 0.017 0.000 1.079 134 H CA -0.786 55.289 56.048 0.046 0.000 1.240 134 H CB 0.979 30.736 29.762 -0.009 0.000 1.701 134 H HN -0.028 nan 8.280 nan 0.000 0.527 135 Y N 3.733 123.998 120.300 -0.058 0.000 2.384 135 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 135 Y C 2.022 177.915 175.900 -0.013 0.000 1.152 135 Y CA 1.270 59.298 58.100 -0.119 0.000 1.258 135 Y CB -0.284 38.033 38.460 -0.238 0.000 0.979 135 Y HN 0.442 nan 8.280 nan 0.000 0.549 136 K N -0.489 119.845 120.400 -0.109 0.000 2.360 136 K HA -0.190 4.130 4.320 0.000 0.000 0.201 136 K C 0.618 177.068 176.600 -0.250 0.000 1.046 136 K CA 1.484 57.631 56.287 -0.233 0.000 0.945 136 K CB -0.735 31.421 32.500 -0.573 0.000 0.750 136 K HN 0.414 nan 8.250 nan 0.000 0.464 137 Y N 1.303 121.628 120.300 0.041 0.000 2.490 137 Y HA 0.242 4.792 4.550 0.000 0.000 0.281 137 Y C 0.920 176.920 175.900 0.166 0.000 1.174 137 Y CA -0.106 58.030 58.100 0.060 0.000 1.295 137 Y CB -0.123 38.316 38.460 -0.034 0.000 1.062 137 Y HN 0.004 nan 8.280 nan 0.000 0.522 138 M N -1.135 118.609 119.600 0.240 0.000 2.494 138 M HA 0.288 4.768 4.480 0.000 0.000 0.300 138 M C -1.382 175.184 176.300 0.443 0.000 1.189 138 M CA -0.748 54.719 55.300 0.279 0.000 0.982 138 M CB 1.338 33.918 32.600 -0.034 0.000 1.534 138 M HN -0.011 nan 8.290 nan 0.000 0.488 139 Y N 0.771 121.258 120.300 0.312 0.000 2.332 139 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 139 Y C -1.049 174.957 175.900 0.176 0.000 1.054 139 Y CA -0.998 57.206 58.100 0.174 0.000 1.119 139 Y CB 1.251 39.632 38.460 -0.131 0.000 1.168 139 Y HN 0.495 nan 8.280 nan 0.000 0.439 140 K N 6.810 127.219 120.400 0.014 0.000 2.412 140 K HA 0.265 4.585 4.320 0.000 0.000 0.284 140 K C -0.792 175.897 176.600 0.148 0.000 1.046 140 K CA -0.015 56.326 56.287 0.089 0.000 0.999 140 K CB 0.473 32.948 32.500 -0.041 0.000 0.941 140 K HN 0.623 nan 8.250 nan 0.000 0.474 141 L N 4.167 125.510 121.223 0.198 0.000 2.331 141 L HA 0.244 4.584 4.340 0.000 0.000 0.278 141 L C 1.380 178.313 176.870 0.105 0.000 1.106 141 L CA -0.098 54.851 54.840 0.182 0.000 0.824 141 L CB 0.826 42.972 42.059 0.146 0.000 1.142 141 L HN 0.645 nan 8.230 nan 0.000 0.443 142 R N 1.027 121.583 120.500 0.093 0.000 2.412 142 R HA 0.190 4.531 4.340 0.000 0.000 0.212 142 R C 1.415 177.740 176.300 0.043 0.000 0.878 142 R CA -0.232 55.899 56.100 0.053 0.000 1.022 142 R CB 0.650 30.972 30.300 0.036 0.000 1.265 142 R HN 0.501 nan 8.270 nan 0.000 0.620 143 R N 0.110 120.639 120.500 0.048 0.000 2.276 143 R HA 0.300 4.640 4.340 0.000 0.000 0.195 143 R C 0.625 176.944 176.300 0.030 0.000 0.908 143 R CA 0.268 56.387 56.100 0.032 0.000 1.083 143 R CB 0.138 30.453 30.300 0.026 0.000 1.182 143 R HN 0.034 nan 8.270 nan 0.000 0.608 144 L N 2.952 124.197 121.223 0.037 0.000 2.418 144 L HA 0.190 4.530 4.340 0.000 0.000 0.265 144 L C 0.260 177.154 176.870 0.039 0.000 1.143 144 L CA -0.768 54.090 54.840 0.031 0.000 0.809 144 L CB 0.477 42.551 42.059 0.025 0.000 1.124 144 L HN 0.129 nan 8.230 nan 0.000 0.456 145 N N 0.861 119.580 118.700 0.032 0.000 2.476 145 N HA 0.414 5.154 4.740 0.000 0.000 0.276 145 N C 0.514 176.046 175.510 0.038 0.000 1.204 145 N CA -0.222 52.848 53.050 0.033 0.000 0.974 145 N CB 1.001 39.502 38.487 0.022 0.000 1.204 145 N HN 0.595 nan 8.380 nan 0.000 0.543 146 A N 0.227 123.070 122.820 0.038 0.000 1.903 146 A HA -0.172 4.148 4.320 0.000 0.000 0.219 146 A C 1.980 179.583 177.584 0.031 0.000 1.191 146 A CA 2.192 54.253 52.037 0.041 0.000 0.638 146 A CB -1.326 17.693 19.000 0.031 0.000 0.823 146 A HN 0.486 nan 8.150 nan 0.000 0.451 147 V N 0.037 119.961 119.914 0.018 0.000 2.343 147 V HA -0.278 3.842 4.120 0.000 0.000 0.247 147 V C 2.391 178.494 176.094 0.015 0.000 1.051 147 V CA 2.356 64.662 62.300 0.011 0.000 1.036 147 V CB -0.873 30.951 31.823 0.002 0.000 0.654 147 V HN 0.672 nan 8.190 nan 0.000 0.451 148 E N 0.179 120.390 120.200 0.018 0.000 2.150 148 E HA -0.114 4.237 4.350 0.000 0.000 0.193 148 E C 2.261 178.876 176.600 0.024 0.000 0.985 148 E CA 1.186 57.596 56.400 0.018 0.000 0.814 148 E CB -0.262 29.447 29.700 0.015 0.000 0.752 148 E HN 0.617 nan 8.360 nan 0.000 0.466 149 A N 1.491 124.332 122.820 0.035 0.000 1.898 149 A HA 0.094 4.414 4.320 0.000 0.000 0.214 149 A C 2.399 180.025 177.584 0.069 0.000 1.183 149 A CA 1.092 53.159 52.037 0.050 0.000 0.622 149 A CB -0.522 18.520 19.000 0.069 0.000 0.824 149 A HN 0.255 nan 8.150 nan 0.000 0.444 150 A N 0.872 123.727 122.820 0.058 0.000 1.881 150 A HA -0.176 4.144 4.320 0.000 0.000 0.219 150 A C 0.217 177.828 177.584 0.046 0.000 1.215 150 A CA 2.331 54.399 52.037 0.051 0.000 0.648 150 A CB -1.963 17.052 19.000 0.025 0.000 0.832 150 A HN 0.447 nan 8.150 nan 0.000 0.455 151 P HA -0.119 nan 4.420 nan 0.000 0.219 151 P C 1.291 178.629 177.300 0.065 0.000 1.146 151 P CA 0.861 63.985 63.100 0.041 0.000 0.808 151 P CB -0.178 31.542 31.700 0.033 0.000 0.779 152 L N -0.974 120.293 121.223 0.074 0.000 2.201 152 L HA -0.113 4.227 4.340 0.000 0.000 0.212 152 L C 2.289 179.245 176.870 0.142 0.000 1.105 152 L CA 1.953 56.849 54.840 0.094 0.000 0.775 152 L CB -1.671 40.430 42.059 0.070 0.000 0.913 152 L HN 0.152 nan 8.230 nan 0.000 0.440 153 T N -4.542 110.093 114.554 0.136 0.000 3.098 153 T HA -0.135 4.215 4.350 0.000 0.000 0.266 153 T C 1.564 176.296 174.700 0.054 0.000 1.145 153 T CA 0.838 62.973 62.100 0.059 0.000 1.092 153 T CB -0.226 68.636 68.868 -0.009 0.000 0.908 153 T HN 0.463 nan 8.240 nan 0.000 0.526 154 C N -0.124 119.242 119.300 0.111 0.000 2.926 154 C HA 0.409 4.869 4.460 0.000 0.000 0.272 154 C C 2.844 177.919 174.990 0.142 0.000 2.141 154 C CA 0.615 59.734 59.018 0.169 0.000 1.841 154 C CB 0.048 27.930 27.740 0.235 0.000 1.421 154 C HN 0.475 nan 8.230 nan 0.000 0.756 155 S N 1.004 116.779 115.700 0.124 0.000 2.402 155 S HA 0.038 4.508 4.470 0.000 0.000 0.229 155 S C 1.772 176.431 174.600 0.099 0.000 1.021 155 S CA 1.505 59.768 58.200 0.106 0.000 0.974 155 S CB -0.646 62.606 63.200 0.086 0.000 0.800 155 S HN 0.844 nan 8.310 nan 0.000 0.484 156 G N 1.992 110.852 108.800 0.099 0.000 2.414 156 G HA2 -0.121 3.840 3.960 0.000 0.000 0.215 156 G HA3 -0.121 3.840 3.960 0.000 0.000 0.215 156 G C 1.332 176.308 174.900 0.127 0.000 1.188 156 G CA 0.630 45.791 45.100 0.102 0.000 0.783 156 G HN 0.468 nan 8.290 nan 0.000 0.537 157 I N 0.806 121.446 120.570 0.118 0.000 2.163 157 I HA -0.210 3.960 4.170 0.000 0.000 0.243 157 I C 3.035 179.223 176.117 0.118 0.000 1.085 157 I CA 1.612 62.974 61.300 0.103 0.000 1.347 157 I CB -0.615 37.418 38.000 0.055 0.000 1.044 157 I HN 0.122 nan 8.210 nan 0.000 0.408 158 T N 0.062 114.678 114.554 0.104 0.000 2.652 158 T HA -0.190 4.160 4.350 0.000 0.000 0.267 158 T C 1.879 176.640 174.700 0.102 0.000 1.039 158 T CA 2.223 64.382 62.100 0.099 0.000 1.153 158 T CB -0.406 68.527 68.868 0.108 0.000 0.863 158 T HN 0.391 nan 8.240 nan 0.000 0.428 159 T N 0.660 115.277 114.554 0.106 0.000 2.821 159 T HA -0.064 4.287 4.350 0.000 0.000 0.267 159 T C 1.617 176.372 174.700 0.092 0.000 1.046 159 T CA 0.978 63.128 62.100 0.083 0.000 1.139 159 T CB -0.458 68.453 68.868 0.072 0.000 0.871 159 T HN 0.466 nan 8.240 nan 0.000 0.454 160 Y N 1.970 122.276 120.300 0.010 0.000 2.181 160 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 160 Y C 2.654 178.551 175.900 -0.005 0.000 1.146 160 Y CA 1.367 59.467 58.100 0.001 0.000 1.164 160 Y CB -0.131 38.332 38.460 0.005 0.000 0.982 160 Y HN -0.036 nan 8.280 nan 0.000 0.515 161 R N -0.029 120.586 120.500 0.192 0.000 2.090 161 R HA -0.079 4.262 4.340 0.000 0.000 0.228 161 R C 2.350 178.655 176.300 0.009 0.000 1.110 161 R CA 1.065 57.219 56.100 0.092 0.000 0.973 161 R CB -0.453 29.888 30.300 0.068 0.000 0.869 161 R HN 0.410 nan 8.270 nan 0.000 0.440 162 A N 0.215 123.045 122.820 0.016 0.000 1.902 162 A HA -0.100 4.220 4.320 0.000 0.000 0.217 162 A C 2.199 179.753 177.584 -0.049 0.000 1.181 162 A CA 1.496 53.532 52.037 -0.002 0.000 0.623 162 A CB -0.502 18.506 19.000 0.013 0.000 0.818 162 A HN 0.217 nan 8.150 nan 0.000 0.443 163 V N -0.195 119.666 119.914 -0.089 0.000 2.343 163 V HA -0.244 3.876 4.120 0.000 0.000 0.247 163 V C 2.636 178.641 176.094 -0.148 0.000 1.051 163 V CA 2.303 64.525 62.300 -0.130 0.000 1.036 163 V CB -0.763 30.953 31.823 -0.177 0.000 0.654 163 V HN 0.663 nan 8.190 nan 0.000 0.451 164 R N 0.281 120.670 120.500 -0.186 0.000 2.081 164 R HA -0.159 4.182 4.340 0.000 0.000 0.235 164 R C 2.297 178.554 176.300 -0.072 0.000 1.131 164 R CA 1.544 57.555 56.100 -0.149 0.000 0.960 164 R CB -0.180 30.033 30.300 -0.145 0.000 0.856 164 R HN 0.430 nan 8.270 nan 0.000 0.436 165 K N -0.400 119.972 120.400 -0.046 0.000 2.362 165 K HA -0.049 4.272 4.320 0.000 0.000 0.200 165 K C 1.687 178.267 176.600 -0.033 0.000 1.046 165 K CA 0.921 57.197 56.287 -0.019 0.000 0.952 165 K CB 0.083 32.586 32.500 0.006 0.000 0.753 165 K HN 0.229 nan 8.250 nan 0.000 0.466 166 A N 0.859 123.646 122.820 -0.055 0.000 2.168 166 A HA -0.025 4.295 4.320 0.000 0.000 0.215 166 A C 0.621 178.172 177.584 -0.055 0.000 1.152 166 A CA 0.407 52.407 52.037 -0.063 0.000 0.716 166 A CB -0.133 18.820 19.000 -0.079 0.000 0.794 166 A HN 0.171 nan 8.150 nan 0.000 0.465 167 S N -1.001 114.669 115.700 -0.049 0.000 3.524 167 S HA -0.141 4.329 4.470 0.000 0.000 0.377 167 S C 0.042 174.618 174.600 -0.042 0.000 0.949 167 S CA 0.674 58.850 58.200 -0.040 0.000 1.264 167 S CB -1.899 61.284 63.200 -0.029 0.000 0.918 167 S HN 0.522 nan 8.310 nan 0.000 0.517 168 L N 1.464 122.657 121.223 -0.050 0.000 2.421 168 L HA 0.720 5.060 4.340 0.000 0.000 0.263 168 L C 0.495 177.344 176.870 -0.035 0.000 1.122 168 L CA -0.614 54.200 54.840 -0.044 0.000 0.804 168 L CB 0.923 42.951 42.059 -0.052 0.000 1.150 168 L HN 0.550 nan 8.230 nan 0.000 0.457 169 D N -0.479 119.904 120.400 -0.027 0.000 2.639 169 D HA 0.303 4.943 4.640 0.000 0.000 0.271 169 D C -2.552 173.739 176.300 -0.014 0.000 1.254 169 D CA -1.493 52.495 54.000 -0.020 0.000 0.810 169 D CB 1.238 42.028 40.800 -0.016 0.000 1.351 169 D HN 0.024 nan 8.370 nan 0.000 0.427 170 P HA -0.072 nan 4.420 nan 0.000 0.223 170 P C 1.005 178.305 177.300 -0.000 0.000 1.144 170 P CA 1.785 64.882 63.100 -0.004 0.000 0.783 170 P CB -0.013 31.685 31.700 -0.003 0.000 0.771 171 T N -5.224 109.328 114.554 -0.003 0.000 3.107 171 T HA 0.159 4.509 4.350 0.000 0.000 0.249 171 T C 0.664 175.362 174.700 -0.003 0.000 1.096 171 T CA 0.068 62.168 62.100 -0.001 0.000 1.012 171 T CB -0.185 68.681 68.868 -0.003 0.000 0.977 171 T HN 0.042 nan 8.240 nan 0.000 0.527 172 K N 0.696 121.092 120.400 -0.007 0.000 2.211 172 K HA 0.635 4.955 4.320 0.000 0.000 0.237 172 K C -0.834 175.762 176.600 -0.007 0.000 1.002 172 K CA -0.797 55.483 56.287 -0.011 0.000 0.885 172 K CB 1.739 34.227 32.500 -0.020 0.000 1.136 172 K HN -0.055 nan 8.250 nan 0.000 0.448 173 T N 1.468 116.014 114.554 -0.014 0.000 2.861 173 T HA 0.387 4.737 4.350 0.000 0.000 0.287 173 T C -1.380 173.304 174.700 -0.027 0.000 1.003 173 T CA -0.694 61.399 62.100 -0.012 0.000 0.977 173 T CB 1.068 69.923 68.868 -0.022 0.000 0.996 173 T HN 0.312 nan 8.240 nan 0.000 0.448 174 L N 3.854 125.062 121.223 -0.026 0.000 2.329 174 L HA 0.842 5.182 4.340 0.000 0.000 0.279 174 L C -1.403 175.433 176.870 -0.057 0.000 1.014 174 L CA -0.918 53.892 54.840 -0.050 0.000 0.814 174 L CB 1.364 43.392 42.059 -0.053 0.000 1.257 174 L HN 0.571 nan 8.230 nan 0.000 0.424 175 L N 5.751 126.919 121.223 -0.091 0.000 2.313 175 L HA 0.665 5.005 4.340 0.000 0.000 0.283 175 L C -1.231 175.542 176.870 -0.161 0.000 1.013 175 L CA -0.219 54.551 54.840 -0.117 0.000 0.816 175 L CB 1.719 43.700 42.059 -0.130 0.000 1.236 175 L HN 0.437 nan 8.230 nan 0.000 0.419 176 V N 6.167 125.993 119.914 -0.146 0.000 2.347 176 V HA 0.402 4.523 4.120 0.000 0.000 0.280 176 V C -0.069 175.910 176.094 -0.191 0.000 1.021 176 V CA -0.697 61.514 62.300 -0.148 0.000 0.847 176 V CB 1.648 33.416 31.823 -0.091 0.000 0.990 176 V HN 0.574 nan 8.190 nan 0.000 0.444 177 V N 4.051 123.829 119.914 -0.227 0.000 2.583 177 V HA 0.527 4.647 4.120 0.000 0.000 0.287 177 V C 1.282 177.307 176.094 -0.116 0.000 1.051 177 V CA 0.660 62.808 62.300 -0.254 0.000 1.010 177 V CB 0.884 32.567 31.823 -0.233 0.000 0.988 177 V HN 1.229 nan 8.190 nan 0.000 0.478 178 G N 3.888 112.638 108.800 -0.084 0.000 2.295 178 G HA2 -0.180 3.780 3.960 0.000 0.000 0.287 178 G HA3 -0.180 3.780 3.960 0.000 0.000 0.287 178 G C 0.880 175.755 174.900 -0.041 0.000 1.055 178 G CA 0.500 45.577 45.100 -0.039 0.000 0.922 178 G HN 1.472 nan 8.290 nan 0.000 0.503 179 A N -0.687 122.102 122.820 -0.051 0.000 2.178 179 A HA 0.334 4.654 4.320 0.000 0.000 0.218 179 A C 2.442 180.011 177.584 -0.024 0.000 1.157 179 A CA 2.143 54.156 52.037 -0.041 0.000 0.689 179 A CB -0.153 18.821 19.000 -0.044 0.000 0.787 179 A HN 1.624 nan 8.150 nan 0.000 0.465 180 G N -0.991 107.798 108.800 -0.018 0.000 2.986 180 G HA2 0.399 4.359 3.960 0.000 0.000 0.213 180 G HA3 0.399 4.359 3.960 0.000 0.000 0.213 180 G C 0.747 175.641 174.900 -0.010 0.000 1.156 180 G CA 0.582 45.675 45.100 -0.011 0.000 0.763 180 G HN 0.696 nan 8.290 nan 0.000 0.547 181 G N -0.551 108.241 108.800 -0.013 0.000 2.588 181 G HA2 0.416 4.377 3.960 0.000 0.000 0.281 181 G HA3 0.416 4.377 3.960 0.000 0.000 0.281 181 G C 1.266 176.163 174.900 -0.005 0.000 1.236 181 G CA 0.156 45.250 45.100 -0.010 0.000 0.969 181 G HN 0.171 nan 8.290 nan 0.000 0.504 182 G N -0.679 108.120 108.800 -0.001 0.000 2.459 182 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 182 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 182 G C 1.641 176.547 174.900 0.011 0.000 1.183 182 G CA 0.955 46.059 45.100 0.007 0.000 0.776 182 G HN 0.337 nan 8.290 nan 0.000 0.552 183 L N 1.441 122.670 121.223 0.011 0.000 2.109 183 L HA 0.186 4.526 4.340 0.000 0.000 0.207 183 L C 3.061 179.934 176.870 0.005 0.000 1.086 183 L CA 1.476 56.326 54.840 0.017 0.000 0.760 183 L CB -1.027 41.045 42.059 0.021 0.000 0.910 183 L HN 0.251 nan 8.230 nan 0.000 0.437 184 G N -0.863 107.933 108.800 -0.006 0.000 2.433 184 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 184 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 184 G C 1.644 176.535 174.900 -0.015 0.000 1.186 184 G CA 1.517 46.607 45.100 -0.018 0.000 0.779 184 G HN 0.450 nan 8.290 nan 0.000 0.543 185 T N -0.936 113.613 114.554 -0.009 0.000 2.788 185 T HA -0.144 4.206 4.350 0.000 0.000 0.268 185 T C 2.338 177.037 174.700 -0.002 0.000 1.044 185 T CA 1.779 63.875 62.100 -0.007 0.000 1.139 185 T CB -0.262 68.604 68.868 -0.004 0.000 0.867 185 T HN 0.208 nan 8.240 nan 0.000 0.454 186 M N 2.370 121.974 119.600 0.006 0.000 2.080 186 M HA 0.137 4.617 4.480 0.000 0.000 0.260 186 M C 2.500 178.806 176.300 0.011 0.000 1.068 186 M CA 1.920 57.229 55.300 0.015 0.000 1.109 186 M CB -0.824 31.793 32.600 0.028 0.000 1.342 186 M HN 0.325 nan 8.290 nan 0.000 0.405 187 A N -0.651 122.169 122.820 0.001 0.000 1.902 187 A HA -0.096 4.225 4.320 0.000 0.000 0.217 187 A C 2.162 179.732 177.584 -0.024 0.000 1.181 187 A CA 2.026 54.055 52.037 -0.014 0.000 0.623 187 A CB -1.325 17.660 19.000 -0.025 0.000 0.818 187 A HN 0.423 nan 8.150 nan 0.000 0.443 188 V N 0.031 119.932 119.914 -0.022 0.000 2.295 188 V HA -0.337 3.783 4.120 0.000 0.000 0.246 188 V C 2.676 178.760 176.094 -0.018 0.000 1.049 188 V CA 2.325 64.611 62.300 -0.023 0.000 1.024 188 V CB -0.946 30.865 31.823 -0.020 0.000 0.648 188 V HN 0.642 nan 8.190 nan 0.000 0.447 189 Q N -0.614 119.180 119.800 -0.010 0.000 2.084 189 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 189 Q C 2.286 178.284 176.000 -0.004 0.000 0.978 189 Q CA 1.844 57.644 55.803 -0.005 0.000 0.844 189 Q CB -0.238 28.502 28.738 0.003 0.000 0.898 189 Q HN 0.591 nan 8.270 nan 0.000 0.426 190 I N 0.576 121.145 120.570 -0.002 0.000 2.179 190 I HA -0.264 3.906 4.170 0.000 0.000 0.242 190 I C 2.460 178.551 176.117 -0.043 0.000 1.088 190 I CA 0.946 62.241 61.300 -0.008 0.000 1.357 190 I CB -0.444 37.553 38.000 -0.005 0.000 1.051 190 I HN 0.149 nan 8.210 nan 0.000 0.409 191 A N 0.886 123.677 122.820 -0.049 0.000 1.908 191 A HA -0.283 4.037 4.320 0.000 0.000 0.218 191 A C 2.307 179.867 177.584 -0.040 0.000 1.181 191 A CA 2.197 54.200 52.037 -0.056 0.000 0.627 191 A CB -0.509 18.460 19.000 -0.052 0.000 0.818 191 A HN 0.344 nan 8.150 nan 0.000 0.445 192 K N -0.154 120.229 120.400 -0.027 0.000 2.097 192 K HA 0.047 4.367 4.320 0.000 0.000 0.205 192 K C 1.866 178.456 176.600 -0.017 0.000 1.050 192 K CA 1.475 57.750 56.287 -0.020 0.000 0.938 192 K CB -0.353 32.136 32.500 -0.017 0.000 0.718 192 K HN 0.318 nan 8.250 nan 0.000 0.442 193 A N 0.076 122.887 122.820 -0.014 0.000 2.021 193 A HA 0.025 4.345 4.320 0.000 0.000 0.216 193 A C 1.880 179.459 177.584 -0.009 0.000 1.163 193 A CA 1.186 53.220 52.037 -0.006 0.000 0.676 193 A CB -0.156 18.849 19.000 0.007 0.000 0.818 193 A HN 0.286 nan 8.150 nan 0.000 0.453 194 V N -3.008 116.890 119.914 -0.028 0.000 3.605 194 V HA 0.196 4.316 4.120 0.000 0.000 0.284 194 V C 1.334 177.399 176.094 -0.047 0.000 1.386 194 V CA 1.338 63.614 62.300 -0.039 0.000 1.053 194 V CB -0.010 31.765 31.823 -0.080 0.000 0.857 194 V HN 0.562 nan 8.190 nan 0.000 0.436 195 S N -0.858 114.816 115.700 -0.043 0.000 2.670 195 S HA 0.478 4.948 4.470 0.000 0.000 0.241 195 S C 1.839 176.424 174.600 -0.025 0.000 1.077 195 S CA 1.070 59.246 58.200 -0.040 0.000 0.899 195 S CB 0.681 63.851 63.200 -0.050 0.000 0.835 195 S HN 1.813 nan 8.310 nan 0.000 0.481 196 G N 1.653 110.441 108.800 -0.020 0.000 2.179 196 G HA2 -0.089 3.871 3.960 0.000 0.000 0.260 196 G HA3 -0.089 3.871 3.960 0.000 0.000 0.260 196 G C 0.359 175.255 174.900 -0.008 0.000 0.977 196 G CA 0.142 45.235 45.100 -0.012 0.000 0.641 196 G HN 1.344 nan 8.290 nan 0.000 0.533 197 A N -0.060 122.753 122.820 -0.012 0.000 2.366 197 A HA 0.689 5.009 4.320 0.000 0.000 0.249 197 A C 0.816 178.406 177.584 0.010 0.000 1.084 197 A CA 1.040 53.074 52.037 -0.006 0.000 0.794 197 A CB 0.352 19.341 19.000 -0.018 0.000 1.034 197 A HN 0.736 nan 8.150 nan 0.000 0.491 198 T N 1.443 116.015 114.554 0.029 0.000 2.869 198 T HA 0.475 4.825 4.350 0.000 0.000 0.295 198 T C -0.083 174.659 174.700 0.069 0.000 0.987 198 T CA 0.544 62.688 62.100 0.072 0.000 1.109 198 T CB -0.027 68.914 68.868 0.121 0.000 0.932 198 T HN 0.373 nan 8.240 nan 0.000 0.518 199 I N 3.474 124.099 120.570 0.092 0.000 2.465 199 I HA 0.469 4.639 4.170 0.000 0.000 0.291 199 I C -0.444 175.749 176.117 0.128 0.000 1.014 199 I CA -0.753 60.587 61.300 0.067 0.000 1.093 199 I CB 1.765 39.776 38.000 0.020 0.000 1.267 199 I HN 0.433 nan 8.210 nan 0.000 0.431 200 I N 4.886 125.503 120.570 0.078 0.000 2.362 200 I HA 0.472 4.642 4.170 0.000 0.000 0.289 200 I C 0.412 176.535 176.117 0.010 0.000 0.994 200 I CA -0.367 60.983 61.300 0.083 0.000 1.158 200 I CB 1.788 39.798 38.000 0.016 0.000 1.315 200 I HN 0.646 nan 8.210 nan 0.000 0.451 201 G N 5.351 114.163 108.800 0.019 0.000 2.372 201 G HA2 0.564 4.524 3.960 0.000 0.000 0.323 201 G HA3 0.564 4.524 3.960 0.000 0.000 0.323 201 G C -1.345 173.539 174.900 -0.027 0.000 1.152 201 G CA -0.431 44.655 45.100 -0.023 0.000 0.906 201 G HN 0.375 nan 8.290 nan 0.000 0.460 202 V N 2.175 122.045 119.914 -0.073 0.000 2.680 202 V HA 0.779 4.899 4.120 0.000 0.000 0.309 202 V C -1.297 174.772 176.094 -0.041 0.000 1.052 202 V CA -0.671 61.597 62.300 -0.054 0.000 0.908 202 V CB 2.075 33.837 31.823 -0.102 0.000 1.001 202 V HN 0.817 nan 8.190 nan 0.000 0.431 203 D N 1.923 122.325 120.400 0.004 0.000 2.759 203 D HA 0.348 4.988 4.640 0.000 0.000 0.321 203 D C 0.039 176.360 176.300 0.036 0.000 1.267 203 D CA 0.289 54.298 54.000 0.013 0.000 0.933 203 D CB 2.544 43.345 40.800 0.002 0.000 1.431 203 D HN 0.519 nan 8.370 nan 0.000 0.504 204 V N -1.348 118.584 119.914 0.031 0.000 3.578 204 V HA 0.529 4.649 4.120 0.000 0.000 0.290 204 V C 0.483 176.591 176.094 0.022 0.000 1.376 204 V CA 0.130 62.450 62.300 0.033 0.000 1.083 204 V CB 0.036 31.878 31.823 0.033 0.000 0.911 204 V HN 0.240 nan 8.190 nan 0.000 0.433 205 R N 0.062 120.571 120.500 0.016 0.000 2.744 205 R HA 0.447 4.787 4.340 0.000 0.000 0.279 205 R C 0.353 176.659 176.300 0.011 0.000 0.977 205 R CA -0.672 55.435 56.100 0.011 0.000 0.906 205 R CB 2.247 32.551 30.300 0.007 0.000 1.197 205 R HN 0.049 nan 8.270 nan 0.000 0.463 206 E N 1.495 121.701 120.200 0.010 0.000 2.118 206 E HA -0.230 4.120 4.350 0.000 0.000 0.195 206 E C 1.464 178.068 176.600 0.006 0.000 0.992 206 E CA 1.662 58.068 56.400 0.009 0.000 0.804 206 E CB 0.201 29.906 29.700 0.009 0.000 0.741 206 E HN 0.544 nan 8.360 nan 0.000 0.458 207 E N -0.099 120.104 120.200 0.004 0.000 2.106 207 E HA -0.075 4.275 4.350 0.000 0.000 0.192 207 E C 1.759 178.359 176.600 0.001 0.000 0.984 207 E CA 1.453 57.854 56.400 0.002 0.000 0.806 207 E CB -0.492 29.209 29.700 0.001 0.000 0.750 207 E HN 0.254 nan 8.360 nan 0.000 0.458 208 A N 0.035 122.856 122.820 0.001 0.000 1.898 208 A HA -0.075 4.245 4.320 0.000 0.000 0.216 208 A C 2.511 180.095 177.584 -0.000 0.000 1.181 208 A CA 1.379 53.416 52.037 -0.000 0.000 0.620 208 A CB -0.725 18.275 19.000 -0.000 0.000 0.819 208 A HN 0.187 nan 8.150 nan 0.000 0.442 209 V N 0.073 119.989 119.914 0.004 0.000 2.392 209 V HA -0.247 3.873 4.120 0.000 0.000 0.249 209 V C 2.598 178.694 176.094 0.002 0.000 1.059 209 V CA 2.470 64.773 62.300 0.006 0.000 1.051 209 V CB -0.598 31.232 31.823 0.012 0.000 0.658 209 V HN 0.673 nan 8.190 nan 0.000 0.455 210 E N 0.313 120.514 120.200 0.001 0.000 2.107 210 E HA -0.100 4.250 4.350 0.000 0.000 0.191 210 E C 2.171 178.768 176.600 -0.005 0.000 0.982 210 E CA 1.354 57.753 56.400 -0.002 0.000 0.809 210 E CB -0.433 29.266 29.700 -0.001 0.000 0.756 210 E HN 0.531 nan 8.360 nan 0.000 0.459 211 A N 0.558 123.376 122.820 -0.004 0.000 1.930 211 A HA -0.029 4.291 4.320 0.000 0.000 0.217 211 A C 2.371 179.950 177.584 -0.008 0.000 1.175 211 A CA 1.784 53.818 52.037 -0.006 0.000 0.627 211 A CB -0.809 18.188 19.000 -0.005 0.000 0.815 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 A N -0.145 122.670 122.820 -0.008 0.000 1.902 212 A HA -0.156 4.164 4.320 0.000 0.000 0.217 212 A C 2.106 179.683 177.584 -0.011 0.000 1.181 212 A CA 1.883 53.914 52.037 -0.010 0.000 0.623 212 A CB -0.402 18.593 19.000 -0.008 0.000 0.818 212 A HN 0.527 nan 8.150 nan 0.000 0.443 213 K N -0.745 119.648 120.400 -0.011 0.000 2.026 213 K HA -0.118 4.202 4.320 0.000 0.000 0.208 213 K C 2.256 178.844 176.600 -0.020 0.000 1.048 213 K CA 1.658 57.934 56.287 -0.018 0.000 0.929 213 K CB -0.162 32.328 32.500 -0.017 0.000 0.713 213 K HN 0.314 nan 8.250 nan 0.000 0.439 214 R N 0.143 120.633 120.500 -0.015 0.000 2.152 214 R HA -0.054 4.287 4.340 0.000 0.000 0.232 214 R C 2.036 178.328 176.300 -0.013 0.000 1.117 214 R CA 1.158 57.249 56.100 -0.014 0.000 0.981 214 R CB -0.179 30.114 30.300 -0.010 0.000 0.870 214 R HN 0.204 nan 8.270 nan 0.000 0.451 215 A N -0.731 122.082 122.820 -0.013 0.000 2.066 215 A HA 0.156 4.476 4.320 0.000 0.000 0.218 215 A C 1.525 179.100 177.584 -0.015 0.000 1.157 215 A CA 1.243 53.273 52.037 -0.012 0.000 0.670 215 A CB -0.090 18.904 19.000 -0.011 0.000 0.804 215 A HN 0.436 nan 8.150 nan 0.000 0.453 216 G N -2.750 106.037 108.800 -0.020 0.000 2.183 216 G HA2 0.232 4.192 3.960 0.000 0.000 0.168 216 G HA3 0.232 4.192 3.960 0.000 0.000 0.168 216 G C 0.314 175.196 174.900 -0.031 0.000 1.008 216 G CA 0.014 45.099 45.100 -0.026 0.000 0.677 216 G HN 1.424 nan 8.290 nan 0.000 0.498 217 A N 0.603 123.408 122.820 -0.025 0.000 2.520 217 A HA 0.485 4.805 4.320 0.000 0.000 0.245 217 A C 1.257 178.811 177.584 -0.050 0.000 1.072 217 A CA 0.932 52.959 52.037 -0.017 0.000 0.761 217 A CB 0.247 19.246 19.000 -0.002 0.000 1.004 217 A HN 0.242 nan 8.150 nan 0.000 0.499 218 D N 0.428 120.792 120.400 -0.059 0.000 2.183 218 D HA -0.019 4.621 4.640 0.000 0.000 0.203 218 D C -0.401 175.624 176.300 -0.458 0.000 0.969 218 D CA 1.811 55.666 54.000 -0.242 0.000 0.842 218 D CB 0.066 40.739 40.800 -0.213 0.000 0.957 218 D HN 0.676 nan 8.370 nan 0.000 0.484 219 Y N -0.794 119.497 120.300 -0.014 0.000 2.512 219 Y HA 0.378 4.928 4.550 0.000 0.000 0.348 219 Y C -0.037 175.855 175.900 -0.014 0.000 0.990 219 Y CA -1.248 56.845 58.100 -0.011 0.000 1.033 219 Y CB 2.231 40.686 38.460 -0.008 0.000 1.259 219 Y HN -0.321 nan 8.280 nan 0.000 0.461 220 V N 0.344 120.345 119.914 0.144 0.000 3.007 220 V HA 0.789 4.909 4.120 0.000 0.000 0.311 220 V C -1.118 175.020 176.094 0.073 0.000 1.120 220 V CA -1.062 61.284 62.300 0.077 0.000 0.980 220 V CB 2.332 34.177 31.823 0.037 0.000 1.033 220 V HN 0.707 nan 8.190 nan 0.000 0.429 221 I N 2.521 123.122 120.570 0.051 0.000 2.569 221 I HA 0.457 4.627 4.170 0.000 0.000 0.290 221 I C -1.011 175.133 176.117 0.045 0.000 1.088 221 I CA -0.505 60.826 61.300 0.052 0.000 1.047 221 I CB 2.334 40.368 38.000 0.058 0.000 1.237 221 I HN 0.769 nan 8.210 nan 0.000 0.421 222 N N 4.580 123.307 118.700 0.045 0.000 2.527 222 N HA 0.325 5.065 4.740 0.000 0.000 0.236 222 N C 0.551 176.092 175.510 0.053 0.000 0.999 222 N CA -0.183 52.892 53.050 0.042 0.000 0.935 222 N CB 1.818 40.324 38.487 0.032 0.000 1.132 222 N HN 0.796 nan 8.380 nan 0.000 0.511 223 A N 2.545 125.407 122.820 0.071 0.000 2.225 223 A HA -0.053 4.267 4.320 0.000 0.000 0.215 223 A C 1.797 179.416 177.584 0.059 0.000 1.164 223 A CA 1.022 53.111 52.037 0.087 0.000 0.710 223 A CB -0.072 19.014 19.000 0.142 0.000 0.780 223 A HN 0.621 nan 8.150 nan 0.000 0.473 224 S N -0.920 114.807 115.700 0.045 0.000 2.478 224 S HA 0.087 4.557 4.470 0.000 0.000 0.222 224 S C 1.525 176.141 174.600 0.027 0.000 1.008 224 S CA 0.787 59.006 58.200 0.032 0.000 0.928 224 S CB 0.012 63.228 63.200 0.026 0.000 0.781 224 S HN 0.515 nan 8.310 nan 0.000 0.518 225 M N 0.425 120.042 119.600 0.029 0.000 2.331 225 M HA 0.355 4.835 4.480 0.000 0.000 0.266 225 M C 0.073 176.389 176.300 0.027 0.000 1.055 225 M CA 0.524 55.839 55.300 0.025 0.000 1.048 225 M CB -0.120 32.494 32.600 0.023 0.000 1.460 225 M HN 0.184 nan 8.290 nan 0.000 0.519 226 Q N -0.256 119.564 119.800 0.034 0.000 2.528 226 Q HA 0.293 4.633 4.340 0.000 0.000 0.289 226 Q C -0.933 175.092 176.000 0.041 0.000 1.091 226 Q CA -0.805 55.020 55.803 0.036 0.000 0.797 226 Q CB 2.039 30.802 28.738 0.041 0.000 1.466 226 Q HN -0.110 nan 8.270 nan 0.000 0.436 227 D N 1.859 122.281 120.400 0.037 0.000 2.456 227 D HA 0.138 4.778 4.640 0.000 0.000 0.219 227 D C -1.652 174.681 176.300 0.055 0.000 1.126 227 D CA -2.186 51.836 54.000 0.037 0.000 0.890 227 D CB 1.107 41.922 40.800 0.025 0.000 1.025 227 D HN 0.192 nan 8.370 nan 0.000 0.511 228 P HA -0.198 nan 4.420 nan 0.000 0.215 228 P C 1.881 179.255 177.300 0.124 0.000 1.157 228 P CA 0.889 64.070 63.100 0.135 0.000 0.874 228 P CB 0.433 32.287 31.700 0.257 0.000 0.790 229 L N -0.787 120.497 121.223 0.101 0.000 2.079 229 L HA -0.176 4.164 4.340 0.000 0.000 0.210 229 L C 2.838 179.740 176.870 0.054 0.000 1.081 229 L CA 1.747 56.637 54.840 0.083 0.000 0.752 229 L CB -1.240 40.848 42.059 0.049 0.000 0.896 229 L HN -0.020 nan 8.230 nan 0.000 0.433 230 A N -0.409 122.435 122.820 0.040 0.000 1.898 230 A HA -0.150 4.170 4.320 0.000 0.000 0.216 230 A C 2.217 179.812 177.584 0.018 0.000 1.181 230 A CA 1.186 53.238 52.037 0.025 0.000 0.620 230 A CB -0.267 18.745 19.000 0.021 0.000 0.819 230 A HN 0.333 nan 8.150 nan 0.000 0.442 231 E N 0.165 120.380 120.200 0.024 0.000 2.077 231 E HA -0.149 4.201 4.350 0.000 0.000 0.193 231 E C 1.994 178.583 176.600 -0.019 0.000 0.989 231 E CA 1.080 57.486 56.400 0.009 0.000 0.800 231 E CB -0.476 29.239 29.700 0.025 0.000 0.746 231 E HN 0.721 nan 8.360 nan 0.000 0.452 232 I N 0.878 121.449 120.570 0.001 0.000 2.208 232 I HA -0.288 3.882 4.170 0.000 0.000 0.245 232 I C 2.838 178.931 176.117 -0.039 0.000 1.097 232 I CA 1.127 62.414 61.300 -0.022 0.000 1.363 232 I CB -0.280 37.740 38.000 0.033 0.000 1.051 232 I HN 0.043 nan 8.210 nan 0.000 0.413 233 R N 0.935 121.429 120.500 -0.011 0.000 2.081 233 R HA -0.243 4.097 4.340 0.000 0.000 0.235 233 R C 2.489 178.769 176.300 -0.032 0.000 1.131 233 R CA 1.727 57.820 56.100 -0.012 0.000 0.960 233 R CB -0.155 30.148 30.300 0.005 0.000 0.856 233 R HN 0.118 nan 8.270 nan 0.000 0.436 234 R N 1.066 121.545 120.500 -0.035 0.000 2.070 234 R HA -0.046 4.294 4.340 0.000 0.000 0.233 234 R C 2.094 178.344 176.300 -0.082 0.000 1.137 234 R CA 1.823 57.898 56.100 -0.041 0.000 0.945 234 R CB -0.763 29.522 30.300 -0.026 0.000 0.845 234 R HN 0.340 nan 8.270 nan 0.000 0.430 235 I N 0.305 120.787 120.570 -0.147 0.000 2.208 235 I HA -0.244 3.926 4.170 0.000 0.000 0.245 235 I C 1.645 177.621 176.117 -0.234 0.000 1.097 235 I CA 1.983 63.106 61.300 -0.296 0.000 1.363 235 I CB -0.566 37.118 38.000 -0.525 0.000 1.051 235 I HN 0.401 nan 8.210 nan 0.000 0.413 236 T N -2.354 112.106 114.554 -0.157 0.000 3.188 236 T HA 0.139 4.489 4.350 0.000 0.000 0.250 236 T C 0.463 175.128 174.700 -0.057 0.000 1.077 236 T CA -0.269 61.770 62.100 -0.100 0.000 0.967 236 T CB -0.450 68.373 68.868 -0.074 0.000 1.006 236 T HN 0.427 nan 8.240 nan 0.000 0.552 237 E N 0.812 120.981 120.200 -0.053 0.000 2.269 237 E HA -0.229 4.121 4.350 0.000 0.000 0.223 237 E C 0.404 176.994 176.600 -0.018 0.000 1.244 237 E CA 0.287 56.670 56.400 -0.028 0.000 0.713 237 E CB -2.180 27.508 29.700 -0.020 0.000 1.178 237 E HN 0.567 nan 8.360 nan 0.000 0.370 238 S N -2.345 113.345 115.700 -0.017 0.000 2.929 238 S HA -0.325 4.145 4.470 0.000 0.000 0.271 238 S C 1.315 175.914 174.600 -0.001 0.000 1.295 238 S CA 1.873 60.070 58.200 -0.005 0.000 1.277 238 S CB -0.665 62.535 63.200 -0.000 0.000 1.557 238 S HN 0.586 nan 8.310 nan 0.000 0.666 239 K N 1.503 121.898 120.400 -0.008 0.000 2.116 239 K HA 0.253 4.573 4.320 0.000 0.000 0.203 239 K C 1.130 177.731 176.600 0.002 0.000 1.052 239 K CA 1.357 57.641 56.287 -0.004 0.000 0.952 239 K CB -0.219 32.275 32.500 -0.010 0.000 0.729 239 K HN 0.812 nan 8.250 nan 0.000 0.446 240 G N 0.303 109.101 108.800 -0.003 0.000 2.655 240 G HA2 -0.188 3.772 3.960 0.000 0.000 0.680 240 G HA3 -0.188 3.772 3.960 0.000 0.000 0.680 240 G C -0.569 174.328 174.900 -0.006 0.000 1.302 240 G CA -0.387 44.718 45.100 0.008 0.000 0.872 240 G HN 0.481 nan 8.290 nan 0.000 0.540 241 V N -2.242 117.672 119.914 -0.000 0.000 2.617 241 V HA 0.683 4.803 4.120 0.000 0.000 0.298 241 V C 0.972 177.053 176.094 -0.022 0.000 1.048 241 V CA 0.343 62.633 62.300 -0.018 0.000 0.964 241 V CB 1.857 33.665 31.823 -0.025 0.000 1.004 241 V HN 0.712 nan 8.190 nan 0.000 0.466 242 D N 2.272 122.653 120.400 -0.031 0.000 2.317 242 D HA 0.287 4.928 4.640 0.000 0.000 0.211 242 D C 0.666 176.935 176.300 -0.052 0.000 0.966 242 D CA 1.647 55.626 54.000 -0.036 0.000 0.876 242 D CB 0.867 41.648 40.800 -0.032 0.000 0.927 242 D HN 0.944 nan 8.370 nan 0.000 0.519 243 A N 0.073 122.855 122.820 -0.064 0.000 2.594 243 A HA 0.511 4.831 4.320 0.000 0.000 0.296 243 A C -1.381 176.123 177.584 -0.134 0.000 1.061 243 A CA -0.582 51.398 52.037 -0.095 0.000 0.689 243 A CB 1.737 20.682 19.000 -0.091 0.000 1.280 243 A HN -0.089 nan 8.150 nan 0.000 0.406 244 V N 2.091 121.868 119.914 -0.227 0.000 2.588 244 V HA 0.508 4.628 4.120 0.000 0.000 0.304 244 V C -0.658 175.171 176.094 -0.442 0.000 1.042 244 V CA -0.239 61.846 62.300 -0.359 0.000 0.877 244 V CB 1.733 33.225 31.823 -0.551 0.000 0.996 244 V HN 0.717 nan 8.190 nan 0.000 0.425 245 I N 3.713 124.093 120.570 -0.317 0.000 2.354 245 I HA 0.365 4.535 4.170 0.000 0.000 0.286 245 I C -0.771 175.217 176.117 -0.214 0.000 1.007 245 I CA -0.188 60.974 61.300 -0.231 0.000 1.167 245 I CB 1.511 39.432 38.000 -0.132 0.000 1.320 245 I HN 0.542 nan 8.210 nan 0.000 0.458 246 D N 8.471 128.758 120.400 -0.188 0.000 2.485 246 D HA 0.327 4.967 4.640 0.000 0.000 0.229 246 D C -0.592 175.768 176.300 0.100 0.000 1.101 246 D CA -0.303 53.686 54.000 -0.018 0.000 0.906 246 D CB 0.667 41.545 40.800 0.131 0.000 1.019 246 D HN 0.325 nan 8.370 nan 0.000 0.516 247 L N 3.637 124.889 121.223 0.049 0.000 2.290 247 L HA 0.296 4.636 4.340 0.000 0.000 0.284 247 L C 1.212 178.107 176.870 0.040 0.000 1.078 247 L CA -0.391 54.486 54.840 0.061 0.000 0.815 247 L CB 0.496 42.571 42.059 0.027 0.000 1.162 247 L HN 0.517 nan 8.230 nan 0.000 0.435 248 N N 2.785 121.494 118.700 0.016 0.000 2.726 248 N HA -0.225 4.515 4.740 0.000 0.000 0.253 248 N C -0.382 175.036 175.510 -0.152 0.000 1.059 248 N CA -0.099 52.873 53.050 -0.131 0.000 0.701 248 N CB -0.389 38.032 38.487 -0.110 0.000 0.899 248 N HN 0.598 nan 8.380 nan 0.000 0.548 249 Y N 0.175 120.532 120.300 0.095 0.000 2.459 249 Y HA 0.411 4.962 4.550 0.000 0.000 0.349 249 Y C 0.751 176.680 175.900 0.048 0.000 1.266 249 Y CA 0.088 58.259 58.100 0.119 0.000 1.483 249 Y CB 0.438 39.014 38.460 0.192 0.000 1.362 249 Y HN 0.233 nan 8.280 nan 0.000 0.628 250 S N -0.536 115.302 115.700 0.230 0.000 2.720 250 S HA 0.273 4.743 4.470 0.000 0.000 0.287 250 S C 0.519 175.249 174.600 0.216 0.000 1.168 250 S CA -0.388 57.806 58.200 -0.010 0.000 0.832 250 S CB 1.558 64.627 63.200 -0.218 0.000 1.166 250 S HN 0.892 nan 8.310 nan 0.000 0.493 251 E N 0.659 120.969 120.200 0.183 0.000 2.110 251 E HA -0.146 4.204 4.350 0.000 0.000 0.193 251 E C 1.384 178.059 176.600 0.125 0.000 0.988 251 E CA 1.066 57.594 56.400 0.213 0.000 0.804 251 E CB -0.038 29.801 29.700 0.232 0.000 0.745 251 E HN 0.471 nan 8.360 nan 0.000 0.458 252 K N 0.067 120.513 120.400 0.076 0.000 1.984 252 K HA -0.115 4.205 4.320 0.000 0.000 0.209 252 K C 2.541 179.175 176.600 0.057 0.000 1.046 252 K CA 1.900 58.215 56.287 0.046 0.000 0.934 252 K CB -0.991 31.523 32.500 0.023 0.000 0.717 252 K HN 0.389 nan 8.250 nan 0.000 0.438 253 T N 0.528 115.166 114.554 0.140 0.000 2.720 253 T HA -0.113 4.237 4.350 0.000 0.000 0.268 253 T C 2.172 177.019 174.700 0.244 0.000 1.037 253 T CA 1.124 63.389 62.100 0.275 0.000 1.144 253 T CB -0.552 68.568 68.868 0.421 0.000 0.864 253 T HN 0.092 nan 8.240 nan 0.000 0.444 254 L N 1.857 123.186 121.223 0.178 0.000 2.275 254 L HA -0.015 4.325 4.340 0.000 0.000 0.215 254 L C 3.013 179.881 176.870 -0.003 0.000 1.119 254 L CA 1.387 56.245 54.840 0.029 0.000 0.790 254 L CB -0.622 41.426 42.059 -0.019 0.000 0.919 254 L HN 0.540 nan 8.230 nan 0.000 0.443 255 S N -2.167 113.556 115.700 0.038 0.000 2.503 255 S HA 0.045 4.515 4.470 0.000 0.000 0.217 255 S C 1.541 176.146 174.600 0.007 0.000 0.999 255 S CA 0.063 58.289 58.200 0.044 0.000 0.914 255 S CB 0.243 63.470 63.200 0.045 0.000 0.782 255 S HN 0.129 nan 8.310 nan 0.000 0.520 256 V N 0.053 119.921 119.914 -0.076 0.000 2.602 256 V HA 0.143 4.263 4.120 0.000 0.000 0.235 256 V C 1.862 177.845 176.094 -0.185 0.000 1.087 256 V CA 0.691 62.856 62.300 -0.225 0.000 1.117 256 V CB -0.958 30.545 31.823 -0.535 0.000 0.820 256 V HN 0.376 nan 8.190 nan 0.000 0.490 257 Y N 0.606 121.017 120.300 0.185 0.000 2.403 257 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 257 Y C -0.288 175.793 175.900 0.302 0.000 1.143 257 Y CA 0.558 58.814 58.100 0.260 0.000 1.257 257 Y CB -2.137 36.528 38.460 0.341 0.000 0.984 257 Y HN 0.387 nan 8.280 nan 0.000 0.550 258 P HA -0.142 nan 4.420 nan 0.000 0.222 258 P C 0.974 178.400 177.300 0.209 0.000 1.147 258 P CA 1.671 64.838 63.100 0.112 0.000 0.790 258 P CB -0.022 31.575 31.700 -0.171 0.000 0.780 259 K N -0.656 119.896 120.400 0.254 0.000 2.362 259 K HA 0.034 4.354 4.320 0.000 0.000 0.200 259 K C 1.789 178.493 176.600 0.173 0.000 1.046 259 K CA 1.059 57.481 56.287 0.225 0.000 0.952 259 K CB -0.289 32.301 32.500 0.149 0.000 0.753 259 K HN 0.090 nan 8.250 nan 0.000 0.466 260 A N 1.012 123.951 122.820 0.197 0.000 2.218 260 A HA 0.110 4.430 4.320 0.000 0.000 0.209 260 A C 0.762 178.415 177.584 0.116 0.000 1.168 260 A CA -0.055 52.079 52.037 0.163 0.000 0.804 260 A CB -0.123 19.011 19.000 0.223 0.000 0.834 260 A HN 0.101 nan 8.150 nan 0.000 0.482 261 L N 0.691 121.985 121.223 0.118 0.000 2.453 261 L HA 0.334 4.674 4.340 0.000 0.000 0.272 261 L C 0.895 177.789 176.870 0.039 0.000 1.182 261 L CA -0.430 54.445 54.840 0.058 0.000 0.858 261 L CB 0.745 42.814 42.059 0.015 0.000 1.120 261 L HN 0.316 nan 8.230 nan 0.000 0.474 262 A N 4.261 127.089 122.820 0.013 0.000 2.246 262 A HA 0.398 4.718 4.320 0.000 0.000 0.291 262 A C -0.062 177.523 177.584 0.002 0.000 1.103 262 A CA -0.635 51.408 52.037 0.009 0.000 0.844 262 A CB 0.370 19.369 19.000 -0.002 0.000 1.136 262 A HN 0.705 nan 8.150 nan 0.000 0.500 263 K N 0.450 120.853 120.400 0.006 0.000 2.436 263 K HA 0.141 4.461 4.320 0.000 0.000 0.275 263 K C -0.013 176.580 176.600 -0.011 0.000 0.999 263 K CA 0.489 56.778 56.287 0.003 0.000 0.980 263 K CB 0.166 32.671 32.500 0.008 0.000 0.919 263 K HN 0.695 nan 8.250 nan 0.000 0.484 264 Q N -1.229 118.559 119.800 -0.020 0.000 2.362 264 Q HA -0.164 4.177 4.340 0.000 0.000 0.220 264 Q C 0.326 176.297 176.000 -0.048 0.000 0.713 264 Q CA 0.710 56.495 55.803 -0.030 0.000 1.345 264 Q CB -1.698 27.028 28.738 -0.020 0.000 1.570 264 Q HN 0.922 nan 8.270 nan 0.000 0.701 265 G N 1.133 109.899 108.800 -0.058 0.000 2.491 265 G HA2 0.276 4.236 3.960 0.000 0.000 0.242 265 G HA3 0.276 4.236 3.960 0.000 0.000 0.242 265 G C -0.269 174.561 174.900 -0.116 0.000 1.266 265 G CA -0.189 44.867 45.100 -0.073 0.000 0.844 265 G HN 0.025 nan 8.290 nan 0.000 0.571 266 K N 1.001 121.339 120.400 -0.102 0.000 2.307 266 K HA 0.181 4.501 4.320 0.000 0.000 0.263 266 K C -1.577 174.962 176.600 -0.102 0.000 0.973 266 K CA -0.654 55.566 56.287 -0.112 0.000 0.846 266 K CB 2.206 34.662 32.500 -0.074 0.000 1.100 266 K HN 0.537 nan 8.250 nan 0.000 0.438 267 Y N 3.202 123.353 120.300 -0.249 0.000 2.518 267 Y HA 0.161 4.711 4.550 0.000 0.000 0.344 267 Y C -0.534 175.354 175.900 -0.021 0.000 0.982 267 Y CA -0.709 57.306 58.100 -0.142 0.000 1.234 267 Y CB 0.699 39.033 38.460 -0.210 0.000 1.114 267 Y HN 0.232 nan 8.280 nan 0.000 0.515 268 V N 8.157 127.994 119.914 -0.127 0.000 2.368 268 V HA 0.211 4.331 4.120 0.000 0.000 0.266 268 V C 0.011 176.119 176.094 0.023 0.000 1.045 268 V CA -0.230 62.060 62.300 -0.017 0.000 0.899 268 V CB 0.235 32.023 31.823 -0.058 0.000 1.006 268 V HN 0.754 nan 8.190 nan 0.000 0.470 269 M N 5.487 125.195 119.600 0.180 0.000 2.238 269 M HA 0.635 5.115 4.480 0.000 0.000 0.350 269 M C -0.876 175.568 176.300 0.240 0.000 1.138 269 M CA -0.408 55.039 55.300 0.245 0.000 1.040 269 M CB 1.926 34.631 32.600 0.176 0.000 1.639 269 M HN 0.354 nan 8.290 nan 0.000 0.451 270 V N 2.057 122.170 119.914 0.331 0.000 2.686 270 V HA 1.000 5.120 4.120 0.000 0.000 0.306 270 V C 0.127 176.423 176.094 0.336 0.000 1.065 270 V CA -0.425 62.044 62.300 0.281 0.000 0.894 270 V CB 1.655 33.575 31.823 0.162 0.000 1.004 270 V HN 1.103 nan 8.190 nan 0.000 0.424 271 G N 2.895 111.873 108.800 0.296 0.000 2.369 271 G HA2 0.189 4.149 3.960 0.000 0.000 0.295 271 G HA3 0.189 4.149 3.960 0.000 0.000 0.295 271 G C -1.015 174.002 174.900 0.195 0.000 1.298 271 G CA -0.474 44.692 45.100 0.111 0.000 0.940 271 G HN 0.707 nan 8.290 nan 0.000 0.536 272 L N -0.332 120.922 121.223 0.051 0.000 3.429 272 L HA 0.369 4.709 4.340 0.000 0.000 0.311 272 L C 0.413 177.352 176.870 0.116 0.000 1.274 272 L CA -0.297 54.629 54.840 0.143 0.000 1.037 272 L CB 0.568 42.696 42.059 0.114 0.000 1.433 272 L HN 0.442 nan 8.230 nan 0.000 0.614 273 F N 1.656 121.496 119.950 -0.183 0.000 2.563 273 F HA 0.350 4.877 4.527 0.000 0.000 0.363 273 F C 1.387 177.263 175.800 0.127 0.000 1.123 273 F CA -0.426 57.519 58.000 -0.092 0.000 1.307 273 F CB 1.006 39.846 39.000 -0.267 0.000 1.115 273 F HN -0.020 nan 8.300 nan 0.000 0.592 274 G N 5.184 113.348 108.800 -1.060 0.000 2.778 274 G HA2 0.476 4.436 3.960 0.000 0.000 0.287 274 G HA3 0.476 4.436 3.960 0.000 0.000 0.287 274 G C -0.647 173.892 174.900 -0.602 0.000 0.747 274 G CA 0.278 44.966 45.100 -0.687 0.000 1.961 274 G HN 0.917 nan 8.290 nan 0.000 0.539 275 A N 2.275 125.042 122.820 -0.089 0.000 2.556 275 A HA 0.769 5.089 4.320 0.000 0.000 0.294 275 A C -0.953 176.630 177.584 -0.002 0.000 1.091 275 A CA -0.857 51.248 52.037 0.112 0.000 0.704 275 A CB 1.815 21.112 19.000 0.496 0.000 1.300 275 A HN 0.389 nan 8.150 nan 0.000 0.406 276 D N 0.628 120.965 120.400 -0.105 0.000 2.252 276 D HA 0.447 5.087 4.640 0.000 0.000 0.245 276 D C -0.930 175.069 176.300 -0.501 0.000 1.009 276 D CA -0.289 53.516 54.000 -0.326 0.000 0.870 276 D CB 2.309 42.844 40.800 -0.442 0.000 1.251 276 D HN 0.368 nan 8.370 nan 0.000 0.460 277 L N 2.787 123.710 121.223 -0.500 0.000 2.290 277 L HA 0.212 4.552 4.340 0.000 0.000 0.284 277 L C -0.932 175.631 176.870 -0.512 0.000 1.078 277 L CA 0.067 54.612 54.840 -0.492 0.000 0.815 277 L CB 0.282 42.027 42.059 -0.523 0.000 1.162 277 L HN 0.280 nan 8.230 nan 0.000 0.435 278 H N 5.759 124.748 119.070 -0.135 0.000 2.800 278 H HA 0.400 4.956 4.556 0.000 0.000 0.322 278 H C -1.618 173.737 175.328 0.045 0.000 0.979 278 H CA -0.326 55.692 56.048 -0.050 0.000 1.277 278 H CB 1.176 30.924 29.762 -0.024 0.000 1.484 278 H HN 0.631 nan 8.280 nan 0.000 0.512 279 Y N 1.180 121.468 120.300 -0.019 0.000 2.479 279 Y HA 0.128 4.678 4.550 0.000 0.000 0.338 279 Y C -0.331 175.627 175.900 0.097 0.000 1.055 279 Y CA -0.862 57.248 58.100 0.018 0.000 1.023 279 Y CB 1.157 39.586 38.460 -0.053 0.000 1.287 279 Y HN 0.626 nan 8.280 nan 0.000 0.447 280 H N 4.034 122.918 119.070 -0.310 0.000 3.026 280 H HA 0.332 4.888 4.556 0.000 0.000 0.289 280 H C 0.922 176.240 175.328 -0.016 0.000 1.022 280 H CA 0.692 56.640 56.048 -0.166 0.000 1.477 280 H CB 1.151 30.769 29.762 -0.240 0.000 1.510 280 H HN 0.855 nan 8.280 nan 0.000 0.535 281 A N 7.168 129.849 122.820 -0.231 0.000 1.884 281 A HA -0.170 4.151 4.320 0.000 0.000 0.219 281 A C -0.298 177.202 177.584 -0.140 0.000 1.197 281 A CA 1.613 53.572 52.037 -0.129 0.000 0.637 281 A CB -1.416 17.503 19.000 -0.136 0.000 0.827 281 A HN 0.681 nan 8.150 nan 0.000 0.450 282 P HA -0.144 nan 4.420 nan 0.000 0.217 282 P C 1.347 178.645 177.300 -0.002 0.000 1.148 282 P CA 0.909 63.925 63.100 -0.140 0.000 0.828 282 P CB -0.156 31.448 31.700 -0.161 0.000 0.783 283 L N -1.681 119.568 121.223 0.044 0.000 2.093 283 L HA -0.135 4.205 4.340 0.000 0.000 0.208 283 L C 2.357 179.347 176.870 0.200 0.000 1.085 283 L CA 1.313 56.238 54.840 0.142 0.000 0.755 283 L CB -0.817 41.323 42.059 0.136 0.000 0.904 283 L HN -0.029 nan 8.230 nan 0.000 0.435 284 I N 0.069 120.779 120.570 0.233 0.000 2.202 284 I HA -0.257 3.913 4.170 0.000 0.000 0.242 284 I C 2.814 178.990 176.117 0.098 0.000 1.091 284 I CA 1.928 63.350 61.300 0.204 0.000 1.368 284 I CB -0.675 37.471 38.000 0.245 0.000 1.058 284 I HN 0.411 nan 8.210 nan 0.000 0.410 285 T N -0.185 114.410 114.554 0.068 0.000 2.777 285 T HA -0.086 4.264 4.350 0.000 0.000 0.266 285 T C 1.925 176.646 174.700 0.034 0.000 1.040 285 T CA 0.866 62.989 62.100 0.039 0.000 1.141 285 T CB -0.767 68.113 68.868 0.019 0.000 0.868 285 T HN 0.233 nan 8.240 nan 0.000 0.444 286 L N 0.991 122.238 121.223 0.040 0.000 2.131 286 L HA -0.015 4.326 4.340 0.000 0.000 0.210 286 L C 2.594 179.486 176.870 0.038 0.000 1.092 286 L CA 1.264 56.126 54.840 0.037 0.000 0.759 286 L CB -0.345 41.739 42.059 0.042 0.000 0.903 286 L HN 0.322 nan 8.230 nan 0.000 0.435 287 S N -1.741 113.989 115.700 0.049 0.000 2.540 287 S HA 0.043 4.514 4.470 0.000 0.000 0.218 287 S C 0.433 175.044 174.600 0.017 0.000 0.977 287 S CA -0.242 57.980 58.200 0.037 0.000 0.918 287 S CB 0.266 63.499 63.200 0.055 0.000 0.806 287 S HN 0.313 nan 8.310 nan 0.000 0.496 288 E N 1.095 121.306 120.200 0.018 0.000 2.476 288 E HA -0.208 4.142 4.350 0.000 0.000 0.251 288 E C 0.004 176.589 176.600 -0.024 0.000 1.130 288 E CA 0.356 56.757 56.400 0.003 0.000 0.736 288 E CB -1.552 28.148 29.700 -0.000 0.000 1.298 288 E HN 0.746 nan 8.360 nan 0.000 0.400 289 I N -2.400 118.145 120.570 -0.041 0.000 3.021 289 I HA 0.324 4.494 4.170 0.000 0.000 0.303 289 I C 0.262 176.275 176.117 -0.175 0.000 1.044 289 I CA -0.508 60.711 61.300 -0.136 0.000 1.266 289 I CB 0.789 38.655 38.000 -0.223 0.000 1.447 289 I HN -0.064 nan 8.210 nan 0.000 0.593 290 Q N 2.424 122.056 119.800 -0.281 0.000 2.331 290 Q HA 0.521 4.862 4.340 0.000 0.000 0.272 290 Q C -1.823 173.959 176.000 -0.364 0.000 1.062 290 Q CA -0.454 55.223 55.803 -0.210 0.000 0.806 290 Q CB 2.797 31.486 28.738 -0.082 0.000 1.312 290 Q HN 0.546 nan 8.270 nan 0.000 0.431 291 F N 1.598 121.546 119.950 -0.003 0.000 2.411 291 F HA 0.514 5.041 4.527 0.000 0.000 0.352 291 F C -0.089 175.726 175.800 0.026 0.000 1.123 291 F CA -0.904 57.103 58.000 0.011 0.000 1.044 291 F CB 1.669 40.628 39.000 -0.069 0.000 1.135 291 F HN 0.282 nan 8.300 nan 0.000 0.461 292 V N 1.068 121.097 119.914 0.191 0.000 2.588 292 V HA 0.986 5.107 4.120 0.000 0.000 0.304 292 V C -0.177 175.994 176.094 0.127 0.000 1.042 292 V CA -0.662 61.714 62.300 0.126 0.000 0.877 292 V CB 1.141 33.008 31.823 0.074 0.000 0.996 292 V HN 0.807 nan 8.190 nan 0.000 0.425 293 G N 2.134 110.997 108.800 0.105 0.000 2.437 293 G HA2 0.664 4.624 3.960 0.000 0.000 0.319 293 G HA3 0.664 4.624 3.960 0.000 0.000 0.319 293 G C -0.602 174.361 174.900 0.104 0.000 1.158 293 G CA -0.338 44.824 45.100 0.102 0.000 0.899 293 G HN 1.306 nan 8.290 nan 0.000 0.502 294 S N -0.439 115.333 115.700 0.120 0.000 2.552 294 S HA 0.525 4.995 4.470 0.000 0.000 0.272 294 S C -0.385 174.296 174.600 0.136 0.000 1.150 294 S CA -0.425 57.846 58.200 0.119 0.000 0.849 294 S CB 1.722 64.980 63.200 0.098 0.000 1.113 294 S HN 0.690 nan 8.310 nan 0.000 0.458 295 L N 3.603 124.908 121.223 0.136 0.000 2.718 295 L HA 0.539 4.879 4.340 0.000 0.000 0.247 295 L C 0.290 177.242 176.870 0.137 0.000 1.028 295 L CA 1.338 56.266 54.840 0.147 0.000 1.031 295 L CB 0.621 42.776 42.059 0.161 0.000 1.910 295 L HN 0.695 nan 8.230 nan 0.000 0.526 296 V N -2.814 117.171 119.914 0.117 0.000 6.094 296 V HA 1.076 5.196 4.120 0.000 0.000 0.284 296 V C 0.169 176.228 176.094 -0.057 0.000 1.600 296 V CA -0.002 62.333 62.300 0.058 0.000 0.675 296 V CB 0.563 32.397 31.823 0.018 0.000 1.453 296 V HN 0.300 nan 8.190 nan 0.000 0.402 297 G N 0.359 109.032 108.800 -0.211 0.000 2.356 297 G HA2 0.513 4.473 3.960 0.000 0.000 0.294 297 G HA3 0.513 4.473 3.960 0.000 0.000 0.294 297 G C -1.675 172.968 174.900 -0.430 0.000 1.423 297 G CA -0.236 44.596 45.100 -0.447 0.000 0.806 297 G HN 1.272 nan 8.290 nan 0.000 0.527 298 N N -1.161 117.315 118.700 -0.373 0.000 2.776 298 N HA 0.319 5.059 4.740 0.000 0.000 0.319 298 N C 1.070 176.585 175.510 0.009 0.000 1.316 298 N CA -0.612 52.373 53.050 -0.109 0.000 0.890 298 N CB 0.512 38.998 38.487 -0.003 0.000 1.165 298 N HN 0.343 nan 8.380 nan 0.000 0.596 299 Q N -0.467 119.377 119.800 0.073 0.000 2.135 299 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 299 Q C 1.633 177.691 176.000 0.097 0.000 0.981 299 Q CA 1.484 57.365 55.803 0.129 0.000 0.856 299 Q CB -0.534 28.249 28.738 0.074 0.000 0.902 299 Q HN 0.739 nan 8.270 nan 0.000 0.425 300 S N 0.704 116.430 115.700 0.043 0.000 2.368 300 S HA -0.135 4.335 4.470 0.000 0.000 0.224 300 S C 1.363 175.935 174.600 -0.047 0.000 1.029 300 S CA 1.210 59.422 58.200 0.019 0.000 0.988 300 S CB 0.007 63.232 63.200 0.043 0.000 0.838 300 S HN 0.290 nan 8.310 nan 0.000 0.462 301 D N 0.325 120.701 120.400 -0.040 0.000 2.117 301 D HA -0.077 4.563 4.640 0.000 0.000 0.197 301 D C 1.599 177.714 176.300 -0.309 0.000 0.987 301 D CA 0.874 54.773 54.000 -0.167 0.000 0.829 301 D CB -0.452 40.355 40.800 0.012 0.000 0.961 301 D HN 0.457 nan 8.370 nan 0.000 0.460 302 F N 1.763 121.568 119.950 -0.241 0.000 2.102 302 F HA -0.133 4.394 4.527 0.000 0.000 0.298 302 F C 2.100 177.750 175.800 -0.250 0.000 1.105 302 F CA 0.606 58.483 58.000 -0.204 0.000 1.239 302 F CB -0.580 38.379 39.000 -0.069 0.000 0.991 302 F HN -0.122 nan 8.300 nan 0.000 0.474 303 L N 0.585 121.687 121.223 -0.201 0.000 2.046 303 L HA 0.026 4.366 4.340 0.000 0.000 0.208 303 L C 2.420 179.099 176.870 -0.319 0.000 1.077 303 L CA 2.255 56.961 54.840 -0.222 0.000 0.747 303 L CB -1.594 40.440 42.059 -0.041 0.000 0.896 303 L HN 0.197 nan 8.230 nan 0.000 0.432 304 G N -0.504 108.019 108.800 -0.462 0.000 2.404 304 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 304 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 304 G C 1.586 176.151 174.900 -0.559 0.000 1.174 304 G CA 0.904 45.660 45.100 -0.573 0.000 0.780 304 G HN 0.415 nan 8.290 nan 0.000 0.537 305 I N 0.539 120.653 120.570 -0.759 0.000 2.315 305 I HA -0.025 4.146 4.170 0.000 0.000 0.248 305 I C 2.455 178.393 176.117 -0.297 0.000 1.117 305 I CA 0.949 62.059 61.300 -0.317 0.000 1.404 305 I CB -0.088 37.807 38.000 -0.175 0.000 1.071 305 I HN 0.036 nan 8.210 nan 0.000 0.419 306 M N -0.234 119.049 119.600 -0.527 0.000 2.175 306 M HA -0.089 4.391 4.480 0.000 0.000 0.264 306 M C 2.283 178.303 176.300 -0.467 0.000 1.063 306 M CA 1.355 56.219 55.300 -0.728 0.000 1.119 306 M CB -1.272 30.313 32.600 -1.690 0.000 1.377 306 M HN 0.216 nan 8.290 nan 0.000 0.415 307 R N 0.194 120.514 120.500 -0.300 0.000 2.075 307 R HA -0.028 4.312 4.340 0.000 0.000 0.232 307 R C 2.267 178.535 176.300 -0.053 0.000 1.126 307 R CA 1.109 57.160 56.100 -0.081 0.000 0.963 307 R CB -0.696 29.590 30.300 -0.025 0.000 0.858 307 R HN 0.395 nan 8.270 nan 0.000 0.435 308 L N 0.068 121.257 121.223 -0.056 0.000 2.027 308 L HA -0.125 4.216 4.340 0.000 0.000 0.206 308 L C 2.730 179.586 176.870 -0.023 0.000 1.074 308 L CA 1.314 56.149 54.840 -0.008 0.000 0.745 308 L CB -0.662 41.422 42.059 0.042 0.000 0.898 308 L HN 0.167 nan 8.230 nan 0.000 0.433 309 A N -0.362 122.423 122.820 -0.059 0.000 1.877 309 A HA -0.189 4.131 4.320 0.000 0.000 0.216 309 A C 2.194 179.755 177.584 -0.038 0.000 1.186 309 A CA 1.399 53.406 52.037 -0.050 0.000 0.620 309 A CB -0.417 18.537 19.000 -0.077 0.000 0.822 309 A HN 0.357 nan 8.150 nan 0.000 0.443 310 E N -0.254 119.915 120.200 -0.051 0.000 2.204 310 E HA -0.130 4.220 4.350 0.000 0.000 0.195 310 E C 1.912 178.516 176.600 0.008 0.000 0.990 310 E CA 1.117 57.514 56.400 -0.005 0.000 0.821 310 E CB -0.267 29.454 29.700 0.036 0.000 0.750 310 E HN 0.583 nan 8.360 nan 0.000 0.477 311 A N -0.155 122.667 122.820 0.002 0.000 2.251 311 A HA 0.311 4.631 4.320 0.000 0.000 0.209 311 A C 1.666 179.253 177.584 0.004 0.000 1.187 311 A CA 0.881 52.922 52.037 0.007 0.000 0.823 311 A CB -0.075 18.930 19.000 0.009 0.000 0.846 311 A HN 0.267 nan 8.150 nan 0.000 0.486 312 G N -0.030 108.771 108.800 0.001 0.000 2.168 312 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 312 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 312 G C 0.914 175.815 174.900 0.002 0.000 0.977 312 G CA 0.894 45.994 45.100 0.001 0.000 0.659 312 G HN 0.569 nan 8.290 nan 0.000 0.533 313 K N -0.850 119.552 120.400 0.004 0.000 2.365 313 K HA 0.302 4.622 4.320 0.000 0.000 0.199 313 K C 0.529 177.135 176.600 0.009 0.000 1.045 313 K CA 1.019 57.310 56.287 0.007 0.000 0.962 313 K CB 0.540 33.048 32.500 0.012 0.000 0.759 313 K HN 0.332 nan 8.250 nan 0.000 0.469 314 V N 2.216 122.135 119.914 0.008 0.000 2.569 314 V HA 0.158 4.278 4.120 0.000 0.000 0.301 314 V C -0.610 175.487 176.094 0.006 0.000 1.044 314 V CA -1.231 61.076 62.300 0.011 0.000 0.874 314 V CB 1.886 33.722 31.823 0.023 0.000 1.002 314 V HN -0.020 nan 8.190 nan 0.000 0.424 315 K N 3.977 124.380 120.400 0.006 0.000 2.202 315 K HA 0.497 4.817 4.320 0.000 0.000 0.264 315 K C -2.397 174.207 176.600 0.007 0.000 1.010 315 K CA -1.850 54.440 56.287 0.005 0.000 0.940 315 K CB 0.829 33.331 32.500 0.003 0.000 0.983 315 K HN 0.355 nan 8.250 nan 0.000 0.475 316 P HA 0.150 nan 4.420 nan 0.000 0.272 316 P C -0.064 177.243 177.300 0.011 0.000 1.240 316 P CA -0.076 63.030 63.100 0.010 0.000 0.791 316 P CB 0.458 32.164 31.700 0.009 0.000 0.978 317 M N 0.768 120.376 119.600 0.014 0.000 2.226 317 M HA 0.189 4.669 4.480 0.000 0.000 0.324 317 M C 0.491 176.797 176.300 0.009 0.000 1.112 317 M CA -0.066 55.242 55.300 0.014 0.000 1.176 317 M CB 0.054 32.666 32.600 0.019 0.000 1.430 317 M HN 0.180 nan 8.290 nan 0.000 0.462 318 I N 1.716 122.290 120.570 0.007 0.000 2.587 318 I HA 0.019 4.189 4.170 0.000 0.000 0.284 318 I C 0.088 176.207 176.117 0.004 0.000 1.134 318 I CA 0.472 61.774 61.300 0.004 0.000 1.410 318 I CB 0.143 38.145 38.000 0.002 0.000 1.392 318 I HN 0.647 nan 8.210 nan 0.000 0.545 319 T N 6.495 121.050 114.554 0.002 0.000 2.912 319 T HA 0.447 4.798 4.350 0.000 0.000 0.288 319 T C -0.439 174.258 174.700 -0.005 0.000 1.030 319 T CA -0.938 61.162 62.100 -0.001 0.000 1.020 319 T CB 1.677 70.544 68.868 -0.001 0.000 1.056 319 T HN 0.419 nan 8.240 nan 0.000 0.480 320 K N 2.445 122.840 120.400 -0.009 0.000 2.559 320 K HA 0.409 4.729 4.320 0.000 0.000 0.249 320 K C -0.148 176.440 176.600 -0.021 0.000 0.958 320 K CA -0.698 55.581 56.287 -0.013 0.000 0.901 320 K CB 1.346 33.839 32.500 -0.011 0.000 1.124 320 K HN 0.741 nan 8.250 nan 0.000 0.437 321 T N 0.791 115.332 114.554 -0.022 0.000 2.897 321 T HA 0.555 4.905 4.350 0.000 0.000 0.294 321 T C 0.284 174.962 174.700 -0.037 0.000 1.004 321 T CA -0.529 61.552 62.100 -0.030 0.000 1.106 321 T CB 0.761 69.614 68.868 -0.026 0.000 0.949 321 T HN 0.413 nan 8.240 nan 0.000 0.520 322 M N 0.889 120.458 119.600 -0.051 0.000 2.779 322 M HA 0.466 4.946 4.480 0.000 0.000 0.277 322 M C -0.480 175.778 176.300 -0.070 0.000 1.284 322 M CA -1.156 54.109 55.300 -0.057 0.000 0.801 322 M CB 2.373 34.935 32.600 -0.064 0.000 1.712 322 M HN 0.484 nan 8.290 nan 0.000 0.453 323 K N 0.572 120.931 120.400 -0.068 0.000 2.098 323 K HA 0.287 4.607 4.320 0.000 0.000 0.257 323 K C 0.571 177.111 176.600 -0.101 0.000 0.999 323 K CA -0.598 55.646 56.287 -0.072 0.000 0.924 323 K CB 1.202 33.670 32.500 -0.052 0.000 1.028 323 K HN 0.441 nan 8.250 nan 0.000 0.466 324 L N 2.184 123.346 121.223 -0.102 0.000 2.081 324 L HA -0.203 4.137 4.340 0.000 0.000 0.212 324 L C 1.384 178.188 176.870 -0.110 0.000 1.080 324 L CA 2.026 56.788 54.840 -0.129 0.000 0.754 324 L CB -0.396 41.610 42.059 -0.087 0.000 0.893 324 L HN 0.615 nan 8.230 nan 0.000 0.433 325 E N -0.011 120.148 120.200 -0.068 0.000 2.338 325 E HA -0.152 4.198 4.350 0.000 0.000 0.197 325 E C 1.722 178.292 176.600 -0.050 0.000 1.007 325 E CA 0.941 57.314 56.400 -0.045 0.000 0.849 325 E CB -0.195 29.487 29.700 -0.029 0.000 0.774 325 E HN 0.620 nan 8.360 nan 0.000 0.506 326 E N -0.094 120.064 120.200 -0.070 0.000 2.445 326 E HA 0.141 4.491 4.350 0.000 0.000 0.189 326 E C 1.535 178.086 176.600 -0.082 0.000 1.069 326 E CA 0.209 56.571 56.400 -0.063 0.000 0.871 326 E CB 0.185 29.849 29.700 -0.060 0.000 0.991 326 E HN 0.250 nan 8.360 nan 0.000 0.481 327 A N 2.035 124.784 122.820 -0.118 0.000 1.869 327 A HA -0.296 4.025 4.320 0.000 0.000 0.218 327 A C 1.968 179.539 177.584 -0.021 0.000 1.203 327 A CA 1.638 53.585 52.037 -0.150 0.000 0.638 327 A CB -0.452 18.457 19.000 -0.151 0.000 0.831 327 A HN 0.233 nan 8.150 nan 0.000 0.450 328 N N -0.612 118.096 118.700 0.013 0.000 2.104 328 N HA -0.196 4.544 4.740 0.000 0.000 0.190 328 N C 1.843 177.362 175.510 0.015 0.000 1.024 328 N CA 1.650 54.717 53.050 0.029 0.000 0.853 328 N CB -0.368 38.132 38.487 0.022 0.000 1.008 328 N HN 0.771 nan 8.380 nan 0.000 0.424 329 E N 0.719 120.918 120.200 -0.002 0.000 2.051 329 E HA -0.146 4.204 4.350 0.000 0.000 0.192 329 E C 1.904 178.504 176.600 -0.001 0.000 0.991 329 E CA 1.167 57.565 56.400 -0.003 0.000 0.799 329 E CB -0.044 29.649 29.700 -0.013 0.000 0.748 329 E HN 0.312 nan 8.360 nan 0.000 0.449 330 A N 1.226 124.037 122.820 -0.014 0.000 1.892 330 A HA -0.209 4.111 4.320 0.000 0.000 0.218 330 A C 2.188 179.785 177.584 0.021 0.000 1.188 330 A CA 1.685 53.716 52.037 -0.010 0.000 0.631 330 A CB -0.760 18.214 19.000 -0.044 0.000 0.822 330 A HN 0.371 nan 8.150 nan 0.000 0.447 331 I N -0.199 120.393 120.570 0.037 0.000 2.361 331 I HA -0.220 3.950 4.170 0.000 0.000 0.251 331 I C 1.757 177.902 176.117 0.047 0.000 1.133 331 I CA 1.305 62.638 61.300 0.056 0.000 1.413 331 I CB -0.572 37.468 38.000 0.067 0.000 1.073 331 I HN 0.312 nan 8.210 nan 0.000 0.424 332 D N 0.974 121.394 120.400 0.034 0.000 2.097 332 D HA -0.087 4.553 4.640 0.000 0.000 0.195 332 D C 0.977 177.298 176.300 0.035 0.000 0.989 332 D CA 0.937 54.956 54.000 0.031 0.000 0.827 332 D CB -0.311 40.501 40.800 0.020 0.000 0.966 332 D HN 0.349 nan 8.370 nan 0.000 0.456 342 R N 1.128 121.634 120.500 0.010 0.000 2.370 342 R HA 0.335 4.675 4.340 0.000 0.000 0.309 342 R C 0.390 176.691 176.300 0.003 0.000 1.059 342 R CA 0.034 56.142 56.100 0.013 0.000 0.981 342 R CB 0.079 30.389 30.300 0.017 0.000 0.972 342 R HN 0.555 nan 8.270 nan 0.000 0.437 343 Q N 2.807 122.607 119.800 0.000 0.000 2.288 343 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 343 Q C -0.781 175.200 176.000 -0.031 0.000 0.957 343 Q CA -0.577 55.216 55.803 -0.016 0.000 0.919 343 Q CB 1.797 30.525 28.738 -0.018 0.000 1.185 343 Q HN 0.309 nan 8.270 nan 0.000 0.408 344 V N 4.661 124.551 119.914 -0.040 0.000 2.444 344 V HA 0.347 4.467 4.120 0.000 0.000 0.294 344 V C -0.260 175.787 176.094 -0.077 0.000 1.022 344 V CA -0.731 61.538 62.300 -0.052 0.000 0.850 344 V CB 1.413 33.218 31.823 -0.031 0.000 0.992 344 V HN 0.648 nan 8.190 nan 0.000 0.426 345 L N 5.733 126.885 121.223 -0.119 0.000 2.326 345 L HA 0.566 4.906 4.340 0.000 0.000 0.278 345 L C -0.432 176.374 176.870 -0.106 0.000 1.092 345 L CA -0.262 54.489 54.840 -0.148 0.000 0.810 345 L CB 1.081 42.977 42.059 -0.272 0.000 1.153 345 L HN 0.473 nan 8.230 nan 0.000 0.439 346 I N 3.978 124.494 120.570 -0.089 0.000 2.405 346 I HA 0.301 4.472 4.170 0.000 0.000 0.280 346 I C -1.970 174.103 176.117 -0.074 0.000 1.027 346 I CA -1.751 59.507 61.300 -0.069 0.000 1.161 346 I CB 1.441 39.411 38.000 -0.051 0.000 1.300 346 I HN 0.378 nan 8.210 nan 0.000 0.463 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 347 P CB 0.000 31.635 31.700 -0.109 0.000 0.726