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 3n99_1_S DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.356 175.328 0.047 0.000 0.993 0 H CA 0.000 56.053 56.048 0.008 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 1.915 121.622 119.600 0.180 0.000 2.240 1 M HA 0.318 4.798 4.480 0.000 0.000 0.333 1 M C 0.701 177.089 176.300 0.147 0.000 1.110 1 M CA -0.049 55.356 55.300 0.175 0.000 1.173 1 M CB 0.713 33.440 32.600 0.212 0.000 1.458 1 M HN 0.283 nan 8.290 nan 0.000 0.458 2 R N 1.558 122.131 120.500 0.122 0.000 2.401 2 R HA 0.212 4.552 4.340 0.000 0.000 0.299 2 R C -0.046 176.292 176.300 0.064 0.000 1.064 2 R CA 0.172 56.320 56.100 0.080 0.000 1.000 2 R CB 0.342 30.672 30.300 0.051 0.000 0.973 2 R HN 0.769 nan 8.270 nan 0.000 0.438 3 T N -1.092 113.487 114.554 0.041 0.000 2.883 3 T HA 0.164 4.514 4.350 0.000 0.000 0.296 3 T C 0.368 175.069 174.700 0.001 0.000 1.117 3 T CA -1.149 60.952 62.100 0.002 0.000 1.006 3 T CB 1.387 70.233 68.868 -0.037 0.000 1.191 3 T HN 0.568 nan 8.240 nan 0.000 0.508 4 N N 0.570 119.259 118.700 -0.019 0.000 2.410 4 N HA 0.011 4.751 4.740 0.000 0.000 0.231 4 N C 1.166 176.682 175.510 0.010 0.000 1.172 4 N CA -0.454 52.595 53.050 -0.002 0.000 0.849 4 N CB -0.222 38.259 38.487 -0.010 0.000 1.116 4 N HN 0.917 nan 8.380 nan 0.000 0.485 5 K N -0.237 120.171 120.400 0.013 0.000 2.152 5 K HA -0.156 4.164 4.320 0.000 0.000 0.206 5 K C 0.137 176.839 176.600 0.171 0.000 1.048 5 K CA 1.334 57.654 56.287 0.054 0.000 0.933 5 K CB -0.051 32.471 32.500 0.037 0.000 0.721 5 K HN -0.067 nan 8.250 nan 0.000 0.447 6 D N 1.095 121.571 120.400 0.127 0.000 2.312 6 D HA -0.038 4.602 4.640 0.000 0.000 0.211 6 D C 1.472 177.833 176.300 0.101 0.000 0.964 6 D CA 0.733 54.806 54.000 0.122 0.000 0.877 6 D CB 0.089 40.938 40.800 0.081 0.000 0.924 6 D HN 0.350 nan 8.370 nan 0.000 0.515 7 R N -0.269 120.282 120.500 0.085 0.000 2.310 7 R HA 0.204 4.544 4.340 0.000 0.000 0.202 7 R C 0.529 176.881 176.300 0.087 0.000 0.933 7 R CA -0.087 56.054 56.100 0.068 0.000 1.054 7 R CB 0.319 30.644 30.300 0.041 0.000 0.985 7 R HN 0.107 nan 8.270 nan 0.000 0.489 8 L N 1.063 122.370 121.223 0.139 0.000 2.417 8 L HA 0.173 4.513 4.340 0.000 0.000 0.268 8 L C 0.124 177.124 176.870 0.217 0.000 1.158 8 L CA -0.511 54.431 54.840 0.170 0.000 0.819 8 L CB 0.922 43.089 42.059 0.179 0.000 1.112 8 L HN -0.200 nan 8.230 nan 0.000 0.458 9 V N 2.688 122.707 119.914 0.175 0.000 2.439 9 V HA 0.339 4.459 4.120 0.000 0.000 0.282 9 V C 0.199 176.407 176.094 0.190 0.000 1.039 9 V CA -0.538 61.844 62.300 0.135 0.000 0.913 9 V CB 1.343 33.215 31.823 0.083 0.000 0.983 9 V HN 0.679 nan 8.190 nan 0.000 0.460 10 R N 4.876 125.432 120.500 0.093 0.000 2.295 10 R HA 0.742 5.082 4.340 0.000 0.000 0.324 10 R C -1.277 175.037 176.300 0.024 0.000 0.968 10 R CA -0.410 55.714 56.100 0.040 0.000 0.837 10 R CB 1.115 31.276 30.300 -0.232 0.000 1.133 10 R HN 0.794 nan 8.270 nan 0.000 0.450 11 I N 2.758 123.361 120.570 0.056 0.000 2.769 11 I HA 0.275 4.445 4.170 0.000 0.000 0.298 11 I C -0.623 175.519 176.117 0.042 0.000 1.128 11 I CA -0.740 60.584 61.300 0.040 0.000 1.031 11 I CB 2.505 40.533 38.000 0.047 0.000 1.235 11 I HN 0.838 nan 8.210 nan 0.000 0.423 12 S N 5.816 121.534 115.700 0.029 0.000 2.465 12 S HA 0.407 4.877 4.470 0.000 0.000 0.280 12 S C -0.579 174.044 174.600 0.037 0.000 1.232 12 S CA -0.588 57.630 58.200 0.032 0.000 1.066 12 S CB 0.685 63.898 63.200 0.022 0.000 0.929 12 S HN 0.350 nan 8.310 nan 0.000 0.494 13 V N 4.953 124.894 119.914 0.045 0.000 2.384 13 V HA 0.466 4.586 4.120 0.000 0.000 0.287 13 V C 0.031 176.150 176.094 0.042 0.000 1.020 13 V CA -0.743 61.584 62.300 0.045 0.000 0.850 13 V CB 1.519 33.374 31.823 0.053 0.000 0.987 13 V HN 0.848 nan 8.190 nan 0.000 0.436 14 V N 5.302 125.237 119.914 0.035 0.000 2.612 14 V HA 1.024 5.144 4.120 0.000 0.000 0.301 14 V C 0.403 176.515 176.094 0.030 0.000 1.046 14 V CA 0.626 62.944 62.300 0.031 0.000 0.946 14 V CB 1.552 33.389 31.823 0.024 0.000 1.003 14 V HN 1.010 nan 8.190 nan 0.000 0.459 15 G N 4.657 113.474 108.800 0.027 0.000 2.663 15 G HA2 0.690 4.650 3.960 0.000 0.000 0.299 15 G HA3 0.690 4.650 3.960 0.000 0.000 0.299 15 G C -1.454 173.452 174.900 0.010 0.000 1.372 15 G CA -0.221 44.891 45.100 0.020 0.000 0.781 15 G HN 0.988 nan 8.290 nan 0.000 0.491 16 E N -1.067 119.130 120.200 -0.005 0.000 2.383 16 E HA 0.537 4.887 4.350 0.000 0.000 0.275 16 E C -0.981 175.592 176.600 -0.046 0.000 0.918 16 E CA -1.010 55.379 56.400 -0.019 0.000 0.764 16 E CB 2.144 31.833 29.700 -0.019 0.000 1.252 16 E HN 0.418 nan 8.360 nan 0.000 0.449 17 I N 1.844 122.383 120.570 -0.053 0.000 2.668 17 I HA 0.131 4.301 4.170 0.000 0.000 0.285 17 I C 0.501 176.554 176.117 -0.107 0.000 1.168 17 I CA 0.036 61.287 61.300 -0.082 0.000 1.424 17 I CB 0.512 38.465 38.000 -0.078 0.000 1.377 17 I HN 0.625 nan 8.210 nan 0.000 0.560 18 A N 9.915 132.628 122.820 -0.178 0.000 2.322 18 A HA 0.582 4.902 4.320 0.000 0.000 0.269 18 A C -2.215 175.292 177.584 -0.128 0.000 1.094 18 A CA -1.336 50.586 52.037 -0.192 0.000 0.807 18 A CB 0.006 18.734 19.000 -0.454 0.000 1.047 18 A HN 0.470 nan 8.150 nan 0.000 0.487 19 P HA 0.298 nan 4.420 nan 0.000 0.274 19 P C -0.156 177.129 177.300 -0.024 0.000 1.246 19 P CA -0.060 63.016 63.100 -0.040 0.000 0.795 19 P CB 0.596 32.286 31.700 -0.017 0.000 1.006 20 A N 2.507 125.316 122.820 -0.018 0.000 2.567 20 A HA 0.084 4.404 4.320 0.000 0.000 0.240 20 A C 0.302 177.893 177.584 0.012 0.000 1.053 20 A CA 0.552 52.588 52.037 -0.001 0.000 0.755 20 A CB -0.652 18.344 19.000 -0.006 0.000 0.978 20 A HN 0.446 nan 8.150 nan 0.000 0.507 21 K N 1.542 121.957 120.400 0.025 0.000 2.316 21 K HA 0.718 5.038 4.320 0.000 0.000 0.251 21 K C -1.063 175.530 176.600 -0.011 0.000 0.934 21 K CA -0.187 56.108 56.287 0.013 0.000 0.802 21 K CB 2.067 34.587 32.500 0.033 0.000 1.171 21 K HN 0.785 nan 8.250 nan 0.000 0.426 22 M N 2.295 121.882 119.600 -0.022 0.000 2.255 22 M HA 0.319 4.799 4.480 0.000 0.000 0.275 22 M C 0.325 176.605 176.300 -0.034 0.000 1.050 22 M CA -0.521 54.759 55.300 -0.033 0.000 0.978 22 M CB 2.292 34.872 32.600 -0.033 0.000 1.761 22 M HN 0.437 nan 8.290 nan 0.000 0.479 23 R N 0.342 120.820 120.500 -0.038 0.000 2.240 23 R HA 0.174 4.514 4.340 0.000 0.000 0.203 23 R C 0.450 176.738 176.300 -0.020 0.000 1.011 23 R CA 0.365 56.447 56.100 -0.030 0.000 1.007 23 R CB 0.604 30.883 30.300 -0.035 0.000 0.911 23 R HN 0.620 nan 8.270 nan 0.000 0.468 24 S N -0.631 115.056 115.700 -0.021 0.000 2.537 24 S HA 0.288 4.758 4.470 0.000 0.000 0.270 24 S C -2.210 172.354 174.600 -0.059 0.000 1.142 24 S CA -1.455 56.734 58.200 -0.017 0.000 0.870 24 S CB 1.990 65.215 63.200 0.040 0.000 1.112 24 S HN -0.164 nan 8.310 nan 0.000 0.466 25 P HA -0.006 nan 4.420 nan 0.000 0.220 25 P C -0.265 176.893 177.300 -0.237 0.000 1.148 25 P CA 1.037 63.986 63.100 -0.253 0.000 0.803 25 P CB -0.180 31.262 31.700 -0.431 0.000 0.782 26 Y N 0.113 120.413 120.300 0.001 0.000 2.308 26 Y HA 0.329 4.879 4.550 0.000 0.000 0.329 26 Y C 1.074 176.974 175.900 -0.000 0.000 1.111 26 Y CA -0.585 57.517 58.100 0.004 0.000 1.179 26 Y CB 0.815 39.278 38.460 0.005 0.000 1.201 26 Y HN -0.218 nan 8.280 nan 0.000 0.483 27 S N 1.934 117.743 115.700 0.182 0.000 2.475 27 S HA 0.571 5.041 4.470 0.000 0.000 0.298 27 S C -0.752 173.902 174.600 0.090 0.000 1.119 27 S CA -0.853 57.408 58.200 0.102 0.000 1.085 27 S CB 1.314 64.561 63.200 0.078 0.000 1.028 27 S HN 0.333 nan 8.310 nan 0.000 0.489 28 V N 3.717 123.665 119.914 0.057 0.000 2.383 28 V HA 0.382 4.502 4.120 0.000 0.000 0.275 28 V C 0.929 177.047 176.094 0.040 0.000 1.036 28 V CA -0.680 61.641 62.300 0.036 0.000 0.889 28 V CB 1.091 32.929 31.823 0.026 0.000 0.985 28 V HN 1.055 nan 8.190 nan 0.000 0.459 29 T N 0.789 115.365 114.554 0.036 0.000 2.788 29 T HA 0.126 4.476 4.350 0.000 0.000 0.280 29 T C 1.479 176.206 174.700 0.046 0.000 0.984 29 T CA 0.261 62.388 62.100 0.044 0.000 0.972 29 T CB 1.120 70.012 68.868 0.039 0.000 1.039 29 T HN 0.834 nan 8.240 nan 0.000 0.530 30 T N -1.913 112.674 114.554 0.054 0.000 3.007 30 T HA -0.029 4.322 4.350 0.000 0.000 0.270 30 T C 1.175 175.898 174.700 0.037 0.000 1.107 30 T CA 0.894 63.026 62.100 0.053 0.000 1.118 30 T CB -0.470 68.434 68.868 0.060 0.000 0.889 30 T HN 0.651 nan 8.240 nan 0.000 0.506 31 E N 1.045 121.263 120.200 0.030 0.000 2.489 31 E HA 0.367 4.717 4.350 0.000 0.000 0.193 31 E C 1.522 178.128 176.600 0.011 0.000 1.057 31 E CA 0.456 56.867 56.400 0.019 0.000 0.866 31 E CB -0.489 29.221 29.700 0.017 0.000 0.916 31 E HN 0.641 nan 8.360 nan 0.000 0.500 32 G N 1.281 110.087 108.800 0.011 0.000 2.176 32 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 32 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 32 G C 0.489 175.378 174.900 -0.018 0.000 1.024 32 G CA 0.738 45.837 45.100 -0.001 0.000 0.755 32 G HN 0.410 nan 8.290 nan 0.000 0.507 33 T N -2.808 111.738 114.554 -0.014 0.000 2.944 33 T HA 0.818 5.168 4.350 0.000 0.000 0.284 33 T C 0.317 174.995 174.700 -0.037 0.000 1.010 33 T CA -0.228 61.853 62.100 -0.031 0.000 1.025 33 T CB 2.516 71.376 68.868 -0.013 0.000 1.079 33 T HN 1.621 nan 8.240 nan 0.000 0.516 34 V N -0.622 119.246 119.914 -0.077 0.000 2.667 34 V HA 0.851 4.971 4.120 0.000 0.000 0.308 34 V C -0.558 175.560 176.094 0.041 0.000 1.048 34 V CA -1.247 61.010 62.300 -0.072 0.000 0.928 34 V CB 1.260 32.859 31.823 -0.372 0.000 1.004 34 V HN 1.045 nan 8.190 nan 0.000 0.444 35 R N 2.236 122.821 120.500 0.142 0.000 2.673 35 R HA 0.710 5.050 4.340 0.000 0.000 0.281 35 R C -1.692 174.732 176.300 0.206 0.000 0.991 35 R CA -0.829 55.366 56.100 0.158 0.000 0.896 35 R CB 2.734 33.096 30.300 0.102 0.000 1.201 35 R HN 0.654 nan 8.270 nan 0.000 0.457 36 V N 5.374 125.385 119.914 0.161 0.000 2.304 36 V HA 0.385 4.505 4.120 0.000 0.000 0.269 36 V C 0.107 176.233 176.094 0.054 0.000 1.036 36 V CA -0.264 62.081 62.300 0.075 0.000 0.840 36 V CB 0.163 31.993 31.823 0.011 0.000 1.036 36 V HN 0.565 nan 8.190 nan 0.000 0.466 37 I N 2.789 123.390 120.570 0.051 0.000 2.969 37 I HA 0.759 4.929 4.170 0.000 0.000 0.307 37 I C -2.837 173.302 176.117 0.036 0.000 1.149 37 I CA -2.881 58.450 61.300 0.051 0.000 1.008 37 I CB 2.324 40.367 38.000 0.072 0.000 1.232 37 I HN 0.250 nan 8.210 nan 0.000 0.435 38 P HA 0.247 nan 4.420 nan 0.000 0.269 38 P C -0.241 177.072 177.300 0.021 0.000 1.215 38 P CA -0.188 62.924 63.100 0.020 0.000 0.780 38 P CB 1.096 32.807 31.700 0.018 0.000 0.898 39 V N 0.893 120.812 119.914 0.008 0.000 6.972 39 V HA 0.380 4.500 4.120 0.000 0.000 0.271 39 V C 0.394 176.490 176.094 0.004 0.000 1.690 39 V CA -0.427 61.879 62.300 0.011 0.000 0.593 39 V CB -0.637 31.180 31.823 -0.010 0.000 1.625 39 V HN 0.353 nan 8.190 nan 0.000 0.356 40 L N -0.333 120.895 121.223 0.008 0.000 2.347 40 L HA 1.068 5.408 4.340 0.000 0.000 0.268 40 L C 0.365 177.287 176.870 0.087 0.000 1.019 40 L CA 0.147 55.015 54.840 0.047 0.000 0.806 40 L CB 0.113 42.207 42.059 0.059 0.000 1.339 40 L HN 1.204 nan 8.230 nan 0.000 0.463 41 G N -1.956 106.946 108.800 0.169 0.000 2.728 41 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 41 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 41 G C 0.194 175.067 174.900 -0.046 0.000 1.342 41 G CA -0.270 44.882 45.100 0.086 0.000 0.866 41 G HN 2.655 nan 8.290 nan 0.000 0.534 42 G N -1.757 106.981 108.800 -0.105 0.000 2.796 42 G HA2 0.181 4.141 3.960 0.000 0.000 0.226 42 G HA3 0.181 4.141 3.960 0.000 0.000 0.226 42 G C -0.040 174.751 174.900 -0.182 0.000 1.381 42 G CA 0.146 45.170 45.100 -0.126 0.000 0.867 42 G HN 1.761 nan 8.290 nan 0.000 0.552 43 I N 1.204 121.616 120.570 -0.264 0.000 2.322 43 I HA 0.317 4.487 4.170 0.000 0.000 0.292 43 I C 0.774 176.526 176.117 -0.608 0.000 1.060 43 I CA -0.041 60.991 61.300 -0.447 0.000 1.309 43 I CB 1.218 38.856 38.000 -0.603 0.000 1.415 43 I HN 0.418 nan 8.210 nan 0.000 0.492 44 T N 6.403 120.707 114.554 -0.417 0.000 2.747 44 T HA 0.179 4.529 4.350 0.000 0.000 0.301 44 T C 0.807 175.319 174.700 -0.313 0.000 0.952 44 T CA -0.123 61.784 62.100 -0.321 0.000 0.983 44 T CB 0.210 68.943 68.868 -0.225 0.000 0.930 44 T HN 0.323 nan 8.240 nan 0.000 0.494 45 Y N 2.208 122.461 120.300 -0.077 0.000 2.373 45 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 45 Y C 2.198 178.065 175.900 -0.055 0.000 1.129 45 Y CA 0.510 58.576 58.100 -0.056 0.000 1.226 45 Y CB 0.092 38.530 38.460 -0.038 0.000 1.000 45 Y HN 0.603 nan 8.280 nan 0.000 0.549 46 N N -1.082 117.641 118.700 0.038 0.000 2.238 46 N HA 0.125 4.865 4.740 0.000 0.000 0.235 46 N C -1.034 174.395 175.510 -0.135 0.000 1.209 46 N CA 0.204 53.264 53.050 0.017 0.000 0.879 46 N CB 0.136 38.673 38.487 0.083 0.000 1.136 46 N HN -0.012 nan 8.380 nan 0.000 0.517 47 V N 1.373 121.128 119.914 -0.265 0.000 2.531 47 V HA 0.484 4.604 4.120 0.000 0.000 0.301 47 V C -0.407 175.586 176.094 -0.169 0.000 1.034 47 V CA -0.774 61.283 62.300 -0.405 0.000 0.865 47 V CB 1.795 33.159 31.823 -0.765 0.000 0.995 47 V HN 0.371 nan 8.190 nan 0.000 0.424 48 K N 2.716 123.087 120.400 -0.048 0.000 2.509 48 K HA 0.780 5.100 4.320 0.000 0.000 0.266 48 K C -1.017 175.599 176.600 0.027 0.000 0.987 48 K CA -0.915 55.383 56.287 0.018 0.000 0.868 48 K CB 2.337 34.892 32.500 0.091 0.000 1.421 48 K HN 0.306 nan 8.250 nan 0.000 0.444 49 V N 1.380 121.303 119.914 0.015 0.000 2.694 49 V HA 0.256 4.376 4.120 0.000 0.000 0.306 49 V C 1.108 177.195 176.094 -0.012 0.000 1.054 49 V CA 2.527 64.817 62.300 -0.016 0.000 1.161 49 V CB -0.015 31.773 31.823 -0.059 0.000 0.916 49 V HN 1.127 nan 8.190 nan 0.000 0.490 50 G N 4.536 113.339 108.800 0.005 0.000 2.308 50 G HA2 -0.197 3.763 3.960 0.000 0.000 0.221 50 G HA3 -0.197 3.763 3.960 0.000 0.000 0.221 50 G C 0.053 174.987 174.900 0.058 0.000 1.032 50 G CA 0.168 45.275 45.100 0.012 0.000 0.623 50 G HN 0.758 nan 8.290 nan 0.000 0.506 51 D N 0.974 121.436 120.400 0.103 0.000 2.361 51 D HA 0.464 5.104 4.640 0.000 0.000 0.239 51 D C 0.857 177.275 176.300 0.196 0.000 1.200 51 D CA 0.606 54.720 54.000 0.190 0.000 0.915 51 D CB 1.005 42.002 40.800 0.328 0.000 1.170 51 D HN 0.246 nan 8.370 nan 0.000 0.444 52 S N -0.445 115.385 115.700 0.216 0.000 2.558 52 S HA 0.182 4.652 4.470 0.000 0.000 0.288 52 S C 1.022 175.792 174.600 0.283 0.000 1.318 52 S CA -0.124 58.189 58.200 0.188 0.000 1.056 52 S CB 0.651 63.903 63.200 0.087 0.000 0.853 52 S HN 0.430 nan 8.310 nan 0.000 0.505 53 A N 4.485 127.396 122.820 0.152 0.000 2.167 53 A HA 0.222 4.542 4.320 0.000 0.000 0.214 53 A C 0.120 177.646 177.584 -0.096 0.000 1.151 53 A CA 0.667 52.704 52.037 0.000 0.000 0.735 53 A CB -0.194 18.680 19.000 -0.210 0.000 0.802 53 A HN 0.810 nan 8.150 nan 0.000 0.467 54 Y N -2.460 117.902 120.300 0.103 0.000 2.567 54 Y HA 0.509 5.059 4.550 0.000 0.000 0.333 54 Y C 1.420 177.249 175.900 -0.119 0.000 1.106 54 Y CA -0.078 58.039 58.100 0.028 0.000 1.157 54 Y CB 1.609 40.061 38.460 -0.013 0.000 1.277 54 Y HN 0.235 nan 8.280 nan 0.000 0.490 55 G N -0.425 108.407 108.800 0.053 0.000 2.176 55 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 55 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 55 G C -0.639 174.090 174.900 -0.287 0.000 0.979 55 G CA -0.453 44.552 45.100 -0.158 0.000 0.641 55 G HN 0.546 nan 8.290 nan 0.000 0.530 56 W N 0.374 121.702 121.300 0.047 0.000 2.365 56 W HA 0.674 5.334 4.660 0.000 0.000 0.316 56 W C 0.634 177.172 176.519 0.033 0.000 1.164 56 W CA -0.470 56.894 57.345 0.032 0.000 1.204 56 W CB 1.418 30.888 29.460 0.018 0.000 1.213 56 W HN 0.440 nan 8.180 nan 0.000 0.539 57 A N 3.391 126.385 122.820 0.290 0.000 3.026 57 A HA 0.599 4.919 4.320 0.000 0.000 0.272 57 A C 0.289 177.976 177.584 0.172 0.000 1.782 57 A CA 0.327 52.472 52.037 0.180 0.000 1.451 57 A CB -0.942 18.140 19.000 0.137 0.000 1.081 57 A HN 0.753 nan 8.150 nan 0.000 0.611 58 G N -0.009 108.890 108.800 0.166 0.000 2.601 58 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 58 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 58 G C -2.053 172.905 174.900 0.097 0.000 1.456 58 G CA -0.550 44.620 45.100 0.117 0.000 0.804 58 G HN 0.369 nan 8.290 nan 0.000 0.499 59 D N -1.431 119.015 120.400 0.076 0.000 2.505 59 D HA 0.528 5.168 4.640 0.000 0.000 0.249 59 D C 0.290 176.659 176.300 0.116 0.000 1.082 59 D CA -0.351 53.703 54.000 0.091 0.000 0.839 59 D CB 0.732 41.604 40.800 0.120 0.000 1.317 59 D HN 0.637 nan 8.370 nan 0.000 0.497 60 H N 0.696 119.715 119.070 -0.085 0.000 2.741 60 H HA -0.155 4.401 4.556 0.000 0.000 0.305 60 H C -0.348 174.851 175.328 -0.216 0.000 1.169 60 H CA 0.524 56.421 56.048 -0.252 0.000 1.144 60 H CB -1.403 28.180 29.762 -0.298 0.000 1.397 60 H HN 0.084 nan 8.280 nan 0.000 0.409 61 V N 0.650 120.541 119.914 -0.037 0.000 2.655 61 V HA 0.004 4.124 4.120 0.000 0.000 0.300 61 V C 1.023 177.070 176.094 -0.080 0.000 1.044 61 V CA 0.373 62.626 62.300 -0.077 0.000 1.095 61 V CB 1.128 32.856 31.823 -0.157 0.000 0.952 61 V HN 0.363 nan 8.190 nan 0.000 0.485 62 E N 6.853 127.014 120.200 -0.065 0.000 2.134 62 E HA 0.326 4.676 4.350 0.000 0.000 0.278 62 E C -2.411 174.138 176.600 -0.084 0.000 0.959 62 E CA -1.839 54.542 56.400 -0.030 0.000 0.783 62 E CB 1.458 31.184 29.700 0.043 0.000 1.095 62 E HN 0.516 nan 8.360 nan 0.000 0.399 63 P HA -0.008 nan 4.420 nan 0.000 0.269 63 P C 0.785 178.030 177.300 -0.092 0.000 1.215 63 P CA 0.435 63.470 63.100 -0.109 0.000 0.780 63 P CB 0.887 32.545 31.700 -0.070 0.000 0.898 64 G N 1.752 110.486 108.800 -0.109 0.000 2.622 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.307 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.307 64 G C -0.648 174.183 174.900 -0.114 0.000 1.226 64 G CA 0.257 45.292 45.100 -0.108 0.000 0.997 64 G HN 0.594 nan 8.290 nan 0.000 0.551 65 V N 1.036 120.915 119.914 -0.060 0.000 2.370 65 V HA 0.596 4.716 4.120 0.000 0.000 0.283 65 V C 0.366 176.433 176.094 -0.046 0.000 1.023 65 V CA 0.020 62.300 62.300 -0.032 0.000 0.857 65 V CB 1.489 33.393 31.823 0.135 0.000 0.985 65 V HN 0.785 nan 8.190 nan 0.000 0.443 66 S N 3.905 119.546 115.700 -0.098 0.000 2.475 66 S HA 0.580 5.050 4.470 0.000 0.000 0.281 66 S C -0.263 174.209 174.600 -0.214 0.000 1.198 66 S CA -0.424 57.687 58.200 -0.149 0.000 1.063 66 S CB 1.419 64.492 63.200 -0.212 0.000 0.972 66 S HN 0.475 nan 8.310 nan 0.000 0.486 67 V N 5.784 125.602 119.914 -0.160 0.000 2.448 67 V HA 0.529 4.649 4.120 0.000 0.000 0.295 67 V C 0.069 176.100 176.094 -0.106 0.000 1.025 67 V CA -0.644 61.591 62.300 -0.108 0.000 0.859 67 V CB 1.249 33.067 31.823 -0.008 0.000 0.988 67 V HN 0.955 nan 8.190 nan 0.000 0.431 68 M N 3.818 123.357 119.600 -0.101 0.000 2.821 68 M HA 0.989 5.469 4.480 0.000 0.000 0.304 68 M C -0.124 176.190 176.300 0.022 0.000 1.233 68 M CA -0.701 54.605 55.300 0.011 0.000 0.851 68 M CB 1.937 34.555 32.600 0.029 0.000 1.723 68 M HN 0.508 nan 8.290 nan 0.000 0.493 69 A N 0.684 123.531 122.820 0.045 0.000 2.332 69 A HA 0.424 4.744 4.320 0.000 0.000 0.258 69 A C 0.779 178.374 177.584 0.019 0.000 1.087 69 A CA -0.580 51.475 52.037 0.031 0.000 0.802 69 A CB 0.369 19.389 19.000 0.033 0.000 1.042 69 A HN 0.998 nan 8.150 nan 0.000 0.489 70 R N -0.077 120.432 120.500 0.014 0.000 2.115 70 R HA -0.051 4.289 4.340 0.000 0.000 0.230 70 R C 0.502 176.807 176.300 0.009 0.000 1.111 70 R CA 1.714 57.820 56.100 0.009 0.000 0.976 70 R CB -0.151 30.154 30.300 0.008 0.000 0.870 70 R HN 0.846 nan 8.270 nan 0.000 0.445 71 R N -1.689 118.818 120.500 0.012 0.000 2.728 71 R HA 0.224 4.564 4.340 0.000 0.000 0.274 71 R C -0.219 176.088 176.300 0.012 0.000 1.030 71 R CA -0.891 55.215 56.100 0.010 0.000 0.876 71 R CB 0.708 31.012 30.300 0.007 0.000 1.259 71 R HN -0.290 nan 8.270 nan 0.000 0.468 72 K N 0.558 120.964 120.400 0.009 0.000 2.097 72 K HA -0.166 4.154 4.320 0.000 0.000 0.206 72 K C 0.796 177.401 176.600 0.008 0.000 1.049 72 K CA 2.263 58.555 56.287 0.008 0.000 0.933 72 K CB 0.035 32.538 32.500 0.004 0.000 0.717 72 K HN 0.580 nan 8.250 nan 0.000 0.442 73 E N 0.776 120.981 120.200 0.008 0.000 2.204 73 E HA -0.149 4.201 4.350 0.000 0.000 0.195 73 E C 1.013 177.620 176.600 0.012 0.000 0.990 73 E CA 1.181 57.587 56.400 0.008 0.000 0.821 73 E CB 0.088 29.792 29.700 0.007 0.000 0.750 73 E HN 0.412 nan 8.360 nan 0.000 0.477 74 E N 0.145 120.354 120.200 0.014 0.000 2.476 74 E HA -0.020 4.330 4.350 0.000 0.000 0.191 74 E C 1.133 177.746 176.600 0.022 0.000 1.064 74 E CA -0.025 56.386 56.400 0.018 0.000 0.866 74 E CB 0.183 29.894 29.700 0.018 0.000 0.952 74 E HN 0.348 nan 8.360 nan 0.000 0.492 75 E N 0.712 120.924 120.200 0.020 0.000 2.028 75 E HA -0.123 4.227 4.350 0.000 0.000 0.190 75 E C 1.947 178.561 176.600 0.023 0.000 0.984 75 E CA 0.653 57.067 56.400 0.023 0.000 0.800 75 E CB 0.071 29.780 29.700 0.016 0.000 0.758 75 E HN 0.233 nan 8.360 nan 0.000 0.448 76 I N 1.712 122.293 120.570 0.018 0.000 2.118 76 I HA -0.240 3.930 4.170 0.000 0.000 0.241 76 I C -0.709 175.422 176.117 0.023 0.000 1.070 76 I CA 1.222 62.533 61.300 0.018 0.000 1.327 76 I CB -1.185 36.823 38.000 0.013 0.000 1.034 76 I HN 0.160 nan 8.210 nan 0.000 0.405 77 P HA -0.175 nan 4.420 nan 0.000 0.216 77 P C 1.927 179.248 177.300 0.036 0.000 1.153 77 P CA 1.241 64.358 63.100 0.029 0.000 0.848 77 P CB -0.116 31.600 31.700 0.027 0.000 0.787 78 L N -0.795 120.450 121.223 0.037 0.000 2.013 78 L HA -0.167 4.173 4.340 0.000 0.000 0.212 78 L C 2.332 179.233 176.870 0.050 0.000 1.073 78 L CA 2.307 57.175 54.840 0.046 0.000 0.753 78 L CB -1.286 40.802 42.059 0.048 0.000 0.890 78 L HN -0.152 nan 8.230 nan 0.000 0.432 79 M N -1.769 117.859 119.600 0.046 0.000 2.349 79 M HA -0.037 4.443 4.480 0.000 0.000 0.266 79 M C 2.068 178.393 176.300 0.043 0.000 1.076 79 M CA 1.416 56.745 55.300 0.049 0.000 1.126 79 M CB -1.290 31.334 32.600 0.040 0.000 1.392 79 M HN 0.285 nan 8.290 nan 0.000 0.440 80 T N 0.755 115.330 114.554 0.035 0.000 2.939 80 T HA 0.130 4.480 4.350 0.000 0.000 0.254 80 T C 1.985 176.702 174.700 0.029 0.000 1.041 80 T CA 0.749 62.866 62.100 0.028 0.000 1.142 80 T CB 0.069 68.951 68.868 0.023 0.000 0.874 80 T HN 0.260 nan 8.240 nan 0.000 0.452 81 L N 0.854 122.099 121.223 0.037 0.000 2.307 81 L HA 0.171 4.511 4.340 0.000 0.000 0.211 81 L C 0.820 177.722 176.870 0.054 0.000 1.099 81 L CA 0.138 55.004 54.840 0.043 0.000 0.816 81 L CB -0.181 41.908 42.059 0.051 0.000 0.952 81 L HN 0.047 nan 8.230 nan 0.000 0.455 82 S N 0.109 115.843 115.700 0.057 0.000 2.481 82 S HA 0.114 4.584 4.470 0.000 0.000 0.282 82 S C -0.056 174.579 174.600 0.059 0.000 1.243 82 S CA -0.411 57.829 58.200 0.067 0.000 1.078 82 S CB 0.178 63.419 63.200 0.068 0.000 0.916 82 S HN 0.199 nan 8.310 nan 0.000 0.495 83 C N 3.885 123.222 119.300 0.063 0.000 2.397 83 C HA 0.494 4.954 4.460 0.000 0.000 0.343 83 C C 0.773 175.806 174.990 0.071 0.000 1.188 83 C CA -1.107 57.937 59.018 0.043 0.000 1.992 83 C CB 0.182 27.920 27.740 -0.003 0.000 2.358 83 C HN 0.757 nan 8.230 nan 0.000 0.518 84 I N 2.715 123.325 120.570 0.068 0.000 2.662 84 I HA 0.321 4.491 4.170 0.000 0.000 0.285 84 I C 1.378 177.561 176.117 0.109 0.000 1.161 84 I CA 1.822 63.183 61.300 0.103 0.000 1.415 84 I CB -0.026 38.031 38.000 0.095 0.000 1.385 84 I HN 1.107 nan 8.210 nan 0.000 0.552 85 G N 4.366 113.271 108.800 0.175 0.000 2.232 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 85 G C 0.242 175.228 174.900 0.143 0.000 0.996 85 G CA -0.362 44.810 45.100 0.120 0.000 0.626 85 G HN 0.653 nan 8.290 nan 0.000 0.509 86 N N 1.270 120.069 118.700 0.165 0.000 2.395 86 N HA 0.325 5.065 4.740 0.000 0.000 0.246 86 N C 0.179 175.797 175.510 0.180 0.000 1.246 86 N CA 0.275 53.434 53.050 0.182 0.000 0.879 86 N CB 0.507 39.094 38.487 0.166 0.000 1.098 86 N HN 0.515 nan 8.380 nan 0.000 0.444 87 E N 1.375 121.670 120.200 0.158 0.000 2.360 87 E HA 0.174 4.524 4.350 0.000 0.000 0.269 87 E C -1.196 175.471 176.600 0.111 0.000 1.022 87 E CA -0.421 56.062 56.400 0.138 0.000 0.887 87 E CB 0.691 30.453 29.700 0.104 0.000 0.990 87 E HN 0.151 nan 8.360 nan 0.000 0.426 88 V N 5.998 125.969 119.914 0.094 0.000 2.656 88 V HA 0.444 4.564 4.120 0.000 0.000 0.307 88 V C -0.247 175.944 176.094 0.163 0.000 1.051 88 V CA -0.713 61.639 62.300 0.086 0.000 0.893 88 V CB 1.656 33.473 31.823 -0.010 0.000 0.999 88 V HN 0.588 nan 8.190 nan 0.000 0.426 89 I N 3.789 124.463 120.570 0.172 0.000 2.466 89 I HA 0.435 4.605 4.170 0.000 0.000 0.289 89 I C -0.416 175.793 176.117 0.152 0.000 1.026 89 I CA -0.980 60.423 61.300 0.173 0.000 1.078 89 I CB 2.221 40.281 38.000 0.101 0.000 1.249 89 I HN 0.280 nan 8.210 nan 0.000 0.429 90 V N 6.900 126.887 119.914 0.121 0.000 2.555 90 V HA 0.145 4.265 4.120 0.000 0.000 0.286 90 V C 0.866 176.960 176.094 0.001 0.000 1.044 90 V CA 0.031 62.336 62.300 0.008 0.000 1.026 90 V CB 1.177 32.914 31.823 -0.143 0.000 0.981 90 V HN 0.713 nan 8.190 nan 0.000 0.480 91 M N 3.414 123.013 119.600 -0.002 0.000 2.306 91 M HA 0.241 4.721 4.480 0.000 0.000 0.292 91 M C 0.340 176.632 176.300 -0.013 0.000 1.018 91 M CA 0.228 55.527 55.300 -0.001 0.000 1.007 91 M CB 0.314 32.921 32.600 0.011 0.000 1.510 91 M HN 0.848 nan 8.290 nan 0.000 0.537 92 S N -1.571 114.113 115.700 -0.028 0.000 2.615 92 S HA 0.858 5.328 4.470 0.000 0.000 0.269 92 S C 0.101 174.674 174.600 -0.045 0.000 1.161 92 S CA -0.071 58.111 58.200 -0.030 0.000 0.817 92 S CB 1.824 65.010 63.200 -0.023 0.000 1.131 92 S HN 0.585 nan 8.310 nan 0.000 0.467 93 G N 1.127 109.903 108.800 -0.040 0.000 2.693 93 G HA2 -0.137 3.823 3.960 0.000 0.000 0.226 93 G HA3 -0.137 3.823 3.960 0.000 0.000 0.226 93 G C -0.306 174.564 174.900 -0.050 0.000 1.354 93 G CA 0.331 45.404 45.100 -0.045 0.000 0.873 93 G HN 0.804 nan 8.290 nan 0.000 0.562 94 D N 0.403 120.770 120.400 -0.054 0.000 2.347 94 D HA 0.261 4.901 4.640 0.000 0.000 0.215 94 D C 2.080 178.343 176.300 -0.062 0.000 0.976 94 D CA 1.320 55.291 54.000 -0.049 0.000 0.884 94 D CB -0.054 40.721 40.800 -0.042 0.000 0.915 94 D HN 0.920 nan 8.370 nan 0.000 0.526 95 A N 0.423 123.187 122.820 -0.092 0.000 2.500 95 A HA 0.047 4.367 4.320 0.000 0.000 0.267 95 A C 0.953 178.474 177.584 -0.105 0.000 1.290 95 A CA -0.391 51.575 52.037 -0.119 0.000 0.928 95 A CB -0.087 18.790 19.000 -0.205 0.000 1.066 95 A HN -0.054 nan 8.150 nan 0.000 0.516 96 K N 0.083 120.440 120.400 -0.071 0.000 2.485 96 K HA 0.242 4.562 4.320 0.000 0.000 0.277 96 K C 1.264 177.848 176.600 -0.027 0.000 0.990 96 K CA 1.171 57.429 56.287 -0.047 0.000 0.994 96 K CB 0.001 32.482 32.500 -0.032 0.000 0.906 96 K HN 0.813 nan 8.250 nan 0.000 0.488 97 G N 1.889 110.684 108.800 -0.007 0.000 2.267 97 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 97 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 97 G C 0.076 174.996 174.900 0.033 0.000 0.998 97 G CA 0.399 45.507 45.100 0.014 0.000 0.620 97 G HN 0.657 nan 8.290 nan 0.000 0.529 98 S N 0.842 116.549 115.700 0.011 0.000 2.568 98 S HA 0.521 4.991 4.470 0.000 0.000 0.282 98 S C 0.661 175.371 174.600 0.182 0.000 1.338 98 S CA 0.157 58.386 58.200 0.049 0.000 1.045 98 S CB 0.728 63.887 63.200 -0.067 0.000 0.873 98 S HN 0.565 nan 8.310 nan 0.000 0.516 99 R N 0.706 121.358 120.500 0.254 0.000 2.637 99 R HA 0.698 5.038 4.340 0.000 0.000 0.291 99 R C 0.379 176.864 176.300 0.309 0.000 0.963 99 R CA -0.562 55.709 56.100 0.285 0.000 0.901 99 R CB 1.994 32.400 30.300 0.176 0.000 1.160 99 R HN 0.725 nan 8.270 nan 0.000 0.457 100 G N 1.348 110.201 108.800 0.089 0.000 3.021 100 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 100 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 100 G C -1.569 173.295 174.900 -0.059 0.000 1.291 100 G CA -0.653 44.279 45.100 -0.279 0.000 0.834 100 G HN 0.474 nan 8.290 nan 0.000 0.564 101 F N -1.649 118.139 119.950 -0.269 0.000 2.654 101 F HA 0.730 5.257 4.527 0.000 0.000 0.308 101 F C -0.755 174.979 175.800 -0.110 0.000 1.108 101 F CA -1.470 56.456 58.000 -0.122 0.000 0.957 101 F CB 1.340 40.326 39.000 -0.023 0.000 1.309 101 F HN 0.393 nan 8.300 nan 0.000 0.446 102 V N 1.881 121.901 119.914 0.177 0.000 2.572 102 V HA 0.202 4.322 4.120 0.000 0.000 0.291 102 V C 0.989 177.179 176.094 0.160 0.000 1.039 102 V CA 0.758 63.106 62.300 0.080 0.000 1.055 102 V CB 1.036 32.923 31.823 0.107 0.000 0.969 102 V HN 1.090 nan 8.190 nan 0.000 0.482 103 T N 0.640 115.217 114.554 0.038 0.000 2.990 103 T HA 0.515 4.865 4.350 0.000 0.000 0.250 103 T C 0.640 175.383 174.700 0.073 0.000 1.041 103 T CA 0.460 62.605 62.100 0.075 0.000 1.010 103 T CB 0.600 69.457 68.868 -0.019 0.000 1.003 103 T HN 1.140 nan 8.240 nan 0.000 0.499 104 G N 0.781 109.620 108.800 0.066 0.000 2.340 104 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 104 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 104 G C -2.319 172.640 174.900 0.098 0.000 1.291 104 G CA -0.714 44.432 45.100 0.077 0.000 0.841 104 G HN 0.590 nan 8.290 nan 0.000 0.500 105 K N -0.849 119.629 120.400 0.129 0.000 2.568 105 K HA 0.611 4.931 4.320 0.000 0.000 0.273 105 K C -2.000 174.752 176.600 0.253 0.000 0.951 105 K CA -1.032 55.357 56.287 0.169 0.000 0.854 105 K CB 2.254 34.831 32.500 0.128 0.000 1.424 105 K HN 0.764 nan 8.250 nan 0.000 0.427 106 H N 0.713 119.858 119.070 0.125 0.000 2.924 106 H HA 0.341 4.897 4.556 0.000 0.000 0.333 106 H C -0.695 174.666 175.328 0.055 0.000 0.979 106 H CA -0.740 55.386 56.048 0.130 0.000 1.326 106 H CB 1.700 31.541 29.762 0.130 0.000 1.600 106 H HN 0.912 nan 8.280 nan 0.000 0.520 107 G N 1.788 110.595 108.800 0.012 0.000 2.537 107 G HA2 0.442 4.402 3.960 0.000 0.000 0.273 107 G HA3 0.442 4.402 3.960 0.000 0.000 0.273 107 G C 0.692 175.426 174.900 -0.277 0.000 1.189 107 G CA 0.369 45.412 45.100 -0.095 0.000 0.881 107 G HN 1.022 nan 8.290 nan 0.000 0.535 108 G N -0.907 107.779 108.800 -0.190 0.000 4.794 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.275 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.275 108 G C 1.594 176.348 174.900 -0.244 0.000 1.648 108 G CA 1.426 46.403 45.100 -0.205 0.000 1.154 108 G HN 1.933 nan 8.290 nan 0.000 0.680 109 V N -1.214 118.459 119.914 -0.401 0.000 2.809 109 V HA 0.200 4.320 4.120 0.000 0.000 0.256 109 V C 1.052 176.930 176.094 -0.360 0.000 1.080 109 V CA 1.797 63.845 62.300 -0.419 0.000 1.102 109 V CB -0.938 30.481 31.823 -0.673 0.000 0.705 109 V HN 1.345 nan 8.190 nan 0.000 0.475 110 N N 0.992 119.508 118.700 -0.306 0.000 2.688 110 N HA -0.175 4.565 4.740 0.000 0.000 0.261 110 N C -0.355 175.220 175.510 0.108 0.000 1.116 110 N CA 1.057 54.059 53.050 -0.080 0.000 0.689 110 N CB -2.098 36.374 38.487 -0.025 0.000 0.882 110 N HN 0.911 nan 8.380 nan 0.000 0.554 111 H N -1.319 117.759 119.070 0.014 0.000 2.492 111 H HA 0.597 5.153 4.556 0.000 0.000 0.345 111 H C -0.004 175.367 175.328 0.071 0.000 1.136 111 H CA -1.110 54.965 56.048 0.045 0.000 1.202 111 H CB 1.694 31.494 29.762 0.063 0.000 1.524 111 H HN -0.072 nan 8.280 nan 0.000 0.506 112 V N 4.586 124.605 119.914 0.175 0.000 2.472 112 V HA 0.226 4.346 4.120 0.000 0.000 0.290 112 V C -0.119 176.023 176.094 0.081 0.000 1.037 112 V CA -0.642 61.728 62.300 0.115 0.000 0.908 112 V CB 1.471 33.341 31.823 0.079 0.000 0.985 112 V HN 0.471 nan 8.190 nan 0.000 0.454 113 L N 5.073 126.335 121.223 0.065 0.000 2.329 113 L HA 0.742 5.082 4.340 0.000 0.000 0.279 113 L C -0.808 176.031 176.870 -0.051 0.000 1.014 113 L CA -0.751 54.101 54.840 0.019 0.000 0.814 113 L CB 1.887 43.971 42.059 0.042 0.000 1.257 113 L HN 0.321 nan 8.230 nan 0.000 0.424 114 V N 0.964 120.809 119.914 -0.115 0.000 2.638 114 V HA 0.267 4.387 4.120 0.000 0.000 0.306 114 V C -0.856 174.992 176.094 -0.411 0.000 1.052 114 V CA -0.696 61.432 62.300 -0.287 0.000 0.885 114 V CB 1.875 33.513 31.823 -0.308 0.000 0.999 114 V HN 0.703 nan 8.190 nan 0.000 0.424 115 H N 4.231 122.856 119.070 -0.741 0.000 2.552 115 H HA 0.665 5.221 4.556 0.000 0.000 0.311 115 H C -1.308 173.532 175.328 -0.814 0.000 1.071 115 H CA -0.215 55.402 56.048 -0.718 0.000 1.307 115 H CB 0.630 29.826 29.762 -0.943 0.000 1.416 115 H HN 0.436 nan 8.280 nan 0.000 0.464 116 F N 1.984 121.491 119.950 -0.739 0.000 2.523 116 F HA 0.274 4.801 4.527 0.000 0.000 0.329 116 F C 0.519 175.906 175.800 -0.688 0.000 1.061 116 F CA -1.135 56.556 58.000 -0.514 0.000 0.967 116 F CB 1.048 39.891 39.000 -0.261 0.000 1.218 116 F HN 0.471 nan 8.300 nan 0.000 0.480 117 E N 0.928 121.088 120.200 -0.067 0.000 2.437 117 E HA -0.090 4.260 4.350 0.000 0.000 0.263 117 E C 1.013 177.606 176.600 -0.012 0.000 1.030 117 E CA 0.221 56.622 56.400 0.001 0.000 0.934 117 E CB 0.488 30.243 29.700 0.092 0.000 0.943 117 E HN 0.757 nan 8.360 nan 0.000 0.444 118 E N 1.774 121.986 120.200 0.019 0.000 2.171 118 E HA -0.248 4.102 4.350 0.000 0.000 0.197 118 E C 0.769 177.386 176.600 0.028 0.000 0.997 118 E CA 1.474 57.891 56.400 0.028 0.000 0.810 118 E CB 0.262 29.995 29.700 0.055 0.000 0.738 118 E HN 0.384 nan 8.360 nan 0.000 0.467 119 E N -0.390 119.826 120.200 0.026 0.000 2.274 119 E HA -0.104 4.246 4.350 0.000 0.000 0.194 119 E C 1.923 178.521 176.600 -0.004 0.000 0.996 119 E CA 0.672 57.081 56.400 0.016 0.000 0.840 119 E CB 0.072 29.783 29.700 0.019 0.000 0.772 119 E HN 0.110 nan 8.360 nan 0.000 0.491 120 V N 0.879 120.781 119.914 -0.020 0.000 2.667 120 V HA -0.155 3.965 4.120 0.000 0.000 0.252 120 V C 2.007 178.044 176.094 -0.095 0.000 1.065 120 V CA 1.116 63.367 62.300 -0.082 0.000 1.083 120 V CB -0.377 31.369 31.823 -0.128 0.000 0.692 120 V HN 0.290 nan 8.190 nan 0.000 0.468 121 L N 0.492 121.696 121.223 -0.032 0.000 2.093 121 L HA -0.040 4.300 4.340 0.000 0.000 0.208 121 L C 2.642 179.580 176.870 0.113 0.000 1.085 121 L CA 1.689 56.535 54.840 0.009 0.000 0.755 121 L CB -1.174 40.927 42.059 0.071 0.000 0.904 121 L HN 0.468 nan 8.230 nan 0.000 0.435 122 G N 0.318 109.175 108.800 0.094 0.000 2.470 122 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 122 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 122 G C 1.616 176.530 174.900 0.024 0.000 1.121 122 G CA 0.415 45.554 45.100 0.065 0.000 0.766 122 G HN 0.380 nan 8.290 nan 0.000 0.553 123 K N -0.456 119.936 120.400 -0.014 0.000 2.400 123 K HA 0.264 4.585 4.320 0.000 0.000 0.194 123 K C 0.626 177.191 176.600 -0.058 0.000 1.033 123 K CA -0.268 55.995 56.287 -0.039 0.000 1.021 123 K CB 0.228 32.693 32.500 -0.059 0.000 0.808 123 K HN 0.241 nan 8.250 nan 0.000 0.505 124 L N 1.291 122.471 121.223 -0.072 0.000 2.453 124 L HA 0.217 4.557 4.340 0.000 0.000 0.261 124 L C -0.147 176.692 176.870 -0.053 0.000 1.179 124 L CA -0.469 54.305 54.840 -0.110 0.000 0.813 124 L CB 0.544 42.498 42.059 -0.176 0.000 1.110 124 L HN 0.060 nan 8.230 nan 0.000 0.466 125 M N 1.412 120.973 119.600 -0.064 0.000 2.501 125 M HA 0.406 4.886 4.480 0.000 0.000 0.293 125 M C -1.084 175.186 176.300 -0.049 0.000 1.192 125 M CA -0.490 54.788 55.300 -0.037 0.000 0.886 125 M CB 1.889 34.471 32.600 -0.030 0.000 1.710 125 M HN 0.109 nan 8.290 nan 0.000 0.457 126 V N 4.631 124.521 119.914 -0.040 0.000 2.694 126 V HA 0.371 4.491 4.120 0.000 0.000 0.306 126 V C 1.344 177.413 176.094 -0.040 0.000 1.054 126 V CA 1.909 64.181 62.300 -0.047 0.000 1.161 126 V CB 0.224 32.025 31.823 -0.037 0.000 0.916 126 V HN 1.215 nan 8.190 nan 0.000 0.490 127 G N 3.634 112.408 108.800 -0.044 0.000 2.225 127 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 127 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 127 G C -0.015 174.864 174.900 -0.034 0.000 0.988 127 G CA 0.104 45.184 45.100 -0.034 0.000 0.625 127 G HN 0.704 nan 8.290 nan 0.000 0.527 128 D N 1.455 121.829 120.400 -0.044 0.000 2.472 128 D HA 0.364 5.004 4.640 0.000 0.000 0.237 128 D C 0.930 177.210 176.300 -0.034 0.000 1.141 128 D CA 0.455 54.427 54.000 -0.046 0.000 0.875 128 D CB 0.553 41.311 40.800 -0.071 0.000 1.192 128 D HN 0.431 nan 8.370 nan 0.000 0.450 129 K N 1.769 122.155 120.400 -0.024 0.000 2.298 129 K HA 0.348 4.668 4.320 0.000 0.000 0.280 129 K C -0.184 176.419 176.600 0.005 0.000 1.032 129 K CA -0.369 55.914 56.287 -0.007 0.000 0.958 129 K CB 1.147 33.645 32.500 -0.004 0.000 0.978 129 K HN 0.281 nan 8.250 nan 0.000 0.472 130 I N 3.657 124.241 120.570 0.023 0.000 2.498 130 I HA 0.230 4.400 4.170 0.000 0.000 0.290 130 I C -0.977 175.173 176.117 0.055 0.000 1.032 130 I CA -0.946 60.387 61.300 0.055 0.000 1.073 130 I CB 1.525 39.569 38.000 0.073 0.000 1.251 130 I HN 0.445 nan 8.210 nan 0.000 0.426 131 L N 7.914 129.178 121.223 0.068 0.000 2.298 131 L HA 0.593 4.933 4.340 0.000 0.000 0.284 131 L C -0.764 176.150 176.870 0.073 0.000 1.013 131 L CA -0.045 54.831 54.840 0.060 0.000 0.824 131 L CB 0.962 43.052 42.059 0.052 0.000 1.221 131 L HN 0.375 nan 8.230 nan 0.000 0.418 132 I N 4.988 125.598 120.570 0.066 0.000 2.336 132 I HA 0.300 4.470 4.170 0.000 0.000 0.292 132 I C 0.190 176.350 176.117 0.072 0.000 0.991 132 I CA -0.490 60.854 61.300 0.073 0.000 1.227 132 I CB 1.028 39.070 38.000 0.071 0.000 1.366 132 I HN 0.491 nan 8.210 nan 0.000 0.466 133 K N 6.283 126.731 120.400 0.080 0.000 2.150 133 K HA 0.446 4.766 4.320 0.000 0.000 0.261 133 K C -0.122 176.554 176.600 0.126 0.000 1.127 133 K CA -0.349 55.983 56.287 0.075 0.000 0.989 133 K CB 0.662 33.190 32.500 0.046 0.000 1.475 133 K HN 0.688 nan 8.250 nan 0.000 0.391 134 A N 2.489 125.384 122.820 0.125 0.000 2.450 134 A HA 0.301 4.621 4.320 0.000 0.000 0.255 134 A C -1.147 176.597 177.584 0.267 0.000 1.096 134 A CA -0.037 52.096 52.037 0.160 0.000 0.778 134 A CB 0.051 19.117 19.000 0.110 0.000 1.031 134 A HN 0.758 nan 8.150 nan 0.000 0.494 135 W N 1.582 122.888 121.300 0.011 0.000 3.889 135 W HA 0.499 5.159 4.660 0.000 0.000 0.310 135 W C 0.239 176.753 176.519 -0.008 0.000 1.167 135 W CA -0.018 57.328 57.345 0.002 0.000 1.299 135 W CB 0.892 30.355 29.460 0.005 0.000 1.214 135 W HN 1.517 nan 8.180 nan 0.000 0.451 136 G N 2.969 111.615 108.800 -0.256 0.000 3.302 136 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 136 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 136 G C -0.105 174.657 174.900 -0.230 0.000 1.008 136 G CA -0.656 44.213 45.100 -0.384 0.000 0.852 136 G HN 0.250 nan 8.290 nan 0.000 0.485 137 Q N 0.755 120.489 119.800 -0.110 0.000 2.313 137 Q HA 0.477 4.817 4.340 0.000 0.000 0.266 137 Q C 1.211 177.169 176.000 -0.069 0.000 0.989 137 Q CA 1.136 56.892 55.803 -0.079 0.000 0.890 137 Q CB 1.064 29.784 28.738 -0.030 0.000 1.200 137 Q HN 1.449 nan 8.270 nan 0.000 0.396 138 G N 1.552 110.304 108.800 -0.080 0.000 2.195 138 G HA2 -0.258 3.702 3.960 0.000 0.000 0.224 138 G HA3 -0.258 3.702 3.960 0.000 0.000 0.224 138 G C -0.143 174.698 174.900 -0.098 0.000 0.990 138 G CA -0.047 45.015 45.100 -0.064 0.000 0.639 138 G HN 0.481 nan 8.290 nan 0.000 0.514 139 L N 1.434 122.559 121.223 -0.162 0.000 2.525 139 L HA 0.588 4.928 4.340 0.000 0.000 0.278 139 L C 0.340 177.104 176.870 -0.178 0.000 1.218 139 L CA 0.639 55.354 54.840 -0.209 0.000 0.878 139 L CB 0.382 42.238 42.059 -0.338 0.000 1.127 139 L HN 0.237 nan 8.230 nan 0.000 0.492 140 K N 5.417 125.734 120.400 -0.138 0.000 2.371 140 K HA 0.489 4.809 4.320 0.000 0.000 0.251 140 K C -1.307 175.248 176.600 -0.075 0.000 0.934 140 K CA -0.736 55.493 56.287 -0.097 0.000 0.798 140 K CB 1.747 34.215 32.500 -0.053 0.000 1.204 140 K HN 0.515 nan 8.250 nan 0.000 0.427 141 L N 5.161 126.361 121.223 -0.038 0.000 2.295 141 L HA 0.183 4.523 4.340 0.000 0.000 0.288 141 L C 1.224 178.125 176.870 0.052 0.000 1.079 141 L CA -0.214 54.652 54.840 0.044 0.000 0.830 141 L CB 0.266 42.398 42.059 0.122 0.000 1.200 141 L HN 0.623 nan 8.230 nan 0.000 0.438 142 L N 2.063 123.305 121.223 0.030 0.000 2.083 142 L HA -0.147 4.193 4.340 0.000 0.000 0.209 142 L C 1.329 178.174 176.870 -0.043 0.000 1.083 142 L CA 1.076 55.916 54.840 -0.001 0.000 0.752 142 L CB -0.139 41.919 42.059 -0.000 0.000 0.899 142 L HN 0.683 nan 8.230 nan 0.000 0.433 143 D N -1.654 118.694 120.400 -0.087 0.000 2.340 143 D HA 0.013 4.653 4.640 0.000 0.000 0.220 143 D C 0.431 176.386 176.300 -0.575 0.000 1.039 143 D CA 0.648 54.463 54.000 -0.309 0.000 0.866 143 D CB 0.193 40.768 40.800 -0.375 0.000 0.913 143 D HN 0.409 nan 8.370 nan 0.000 0.523 144 H N -0.174 118.900 119.070 0.008 0.000 2.597 144 H HA 0.136 4.693 4.556 0.000 0.000 0.225 144 H C -1.694 173.630 175.328 -0.006 0.000 1.422 144 H CA -1.057 54.994 56.048 0.005 0.000 1.335 144 H CB 1.404 31.174 29.762 0.014 0.000 1.783 144 H HN -0.002 nan 8.280 nan 0.000 0.513 145 P HA -0.151 nan 4.420 nan 0.000 0.218 145 P C 0.778 178.096 177.300 0.029 0.000 1.148 145 P CA 1.119 64.234 63.100 0.026 0.000 0.822 145 P CB 0.517 32.221 31.700 0.007 0.000 0.784 146 D N -0.507 119.917 120.400 0.040 0.000 2.349 146 D HA 0.051 4.691 4.640 0.000 0.000 0.224 146 D C 0.206 176.516 176.300 0.016 0.000 1.029 146 D CA 0.373 54.389 54.000 0.026 0.000 0.879 146 D CB 0.354 41.169 40.800 0.026 0.000 0.906 146 D HN 0.091 nan 8.370 nan 0.000 0.528 147 V N 2.693 122.624 119.914 0.028 0.000 2.313 147 V HA 0.104 4.224 4.120 0.000 0.000 0.278 147 V C 0.118 176.195 176.094 -0.029 0.000 1.017 147 V CA -0.869 61.431 62.300 0.001 0.000 0.823 147 V CB 1.494 33.326 31.823 0.015 0.000 1.010 147 V HN -0.171 nan 8.190 nan 0.000 0.443 148 K N 4.229 124.591 120.400 -0.063 0.000 2.249 148 K HA 0.526 4.846 4.320 0.000 0.000 0.280 148 K C -0.200 176.333 176.600 -0.112 0.000 1.033 148 K CA -0.231 55.994 56.287 -0.103 0.000 0.946 148 K CB 1.774 34.182 32.500 -0.153 0.000 1.005 148 K HN 0.556 nan 8.250 nan 0.000 0.469 149 V N 0.170 119.990 119.914 -0.157 0.000 2.815 149 V HA 0.811 4.931 4.120 0.000 0.000 0.314 149 V C -0.237 175.736 176.094 -0.203 0.000 1.064 149 V CA -1.058 61.116 62.300 -0.209 0.000 0.952 149 V CB 1.576 33.155 31.823 -0.407 0.000 1.020 149 V HN 0.916 nan 8.190 nan 0.000 0.439 150 M N 1.061 120.555 119.600 -0.176 0.000 2.895 150 M HA 0.607 5.087 4.480 0.000 0.000 0.271 150 M C -0.405 175.834 176.300 -0.102 0.000 1.174 150 M CA -0.617 54.601 55.300 -0.138 0.000 0.816 150 M CB 1.870 34.407 32.600 -0.104 0.000 1.647 150 M HN 0.615 nan 8.290 nan 0.000 0.506 151 N N -0.206 118.448 118.700 -0.077 0.000 2.778 151 N HA -0.157 4.583 4.740 0.000 0.000 0.249 151 N C -0.978 174.513 175.510 -0.031 0.000 1.069 151 N CA 1.492 54.522 53.050 -0.033 0.000 0.831 151 N CB -1.222 37.265 38.487 0.000 0.000 1.142 151 N HN 0.796 nan 8.380 nan 0.000 0.573 152 I N 0.384 120.902 120.570 -0.086 0.000 2.533 152 I HA 0.150 4.320 4.170 0.000 0.000 0.290 152 I C -0.390 175.635 176.117 -0.154 0.000 1.056 152 I CA -0.723 60.535 61.300 -0.070 0.000 1.057 152 I CB 1.586 39.580 38.000 -0.010 0.000 1.240 152 I HN -0.091 nan 8.210 nan 0.000 0.423 153 D N 8.839 129.180 120.400 -0.098 0.000 2.487 153 D HA 0.043 4.683 4.640 0.000 0.000 0.243 153 D C -1.840 174.307 176.300 -0.254 0.000 1.154 153 D CA -1.020 52.879 54.000 -0.167 0.000 0.876 153 D CB 1.792 42.596 40.800 0.007 0.000 1.161 153 D HN 0.297 nan 8.370 nan 0.000 0.478 154 P HA -0.119 nan 4.420 nan 0.000 0.218 154 P C 0.663 177.875 177.300 -0.147 0.000 1.148 154 P CA 0.856 63.701 63.100 -0.425 0.000 0.822 154 P CB 0.339 31.602 31.700 -0.728 0.000 0.784 155 D N -0.892 119.468 120.400 -0.066 0.000 2.117 155 D HA -0.107 4.533 4.640 0.000 0.000 0.198 155 D C 1.894 178.172 176.300 -0.036 0.000 0.982 155 D CA 0.814 54.832 54.000 0.030 0.000 0.828 155 D CB -0.871 40.014 40.800 0.142 0.000 0.967 155 D HN 0.045 nan 8.370 nan 0.000 0.464 156 L N 0.391 121.594 121.223 -0.033 0.000 2.079 156 L HA -0.138 4.202 4.340 0.000 0.000 0.210 156 L C 2.084 178.900 176.870 -0.091 0.000 1.081 156 L CA 1.304 56.103 54.840 -0.068 0.000 0.752 156 L CB -0.793 41.252 42.059 -0.024 0.000 0.896 156 L HN -0.071 nan 8.230 nan 0.000 0.433 157 F N 0.755 120.587 119.950 -0.196 0.000 2.126 157 F HA -0.218 4.309 4.527 0.000 0.000 0.299 157 F C 2.291 177.931 175.800 -0.266 0.000 1.096 157 F CA 1.965 59.841 58.000 -0.207 0.000 1.255 157 F CB -0.238 38.640 39.000 -0.203 0.000 0.997 157 F HN 0.247 nan 8.300 nan 0.000 0.479 158 E N -0.177 119.867 120.200 -0.259 0.000 2.338 158 E HA -0.166 4.184 4.350 0.000 0.000 0.197 158 E C 1.539 177.836 176.600 -0.505 0.000 1.007 158 E CA 0.842 56.908 56.400 -0.556 0.000 0.849 158 E CB -0.111 29.206 29.700 -0.638 0.000 0.774 158 E HN 0.451 nan 8.360 nan 0.000 0.506 159 K N 0.258 120.398 120.400 -0.433 0.000 2.458 159 K HA 0.115 4.435 4.320 0.000 0.000 0.194 159 K C 1.126 177.263 176.600 -0.773 0.000 1.024 159 K CA 0.064 56.023 56.287 -0.547 0.000 1.108 159 K CB 0.404 32.541 32.500 -0.605 0.000 0.846 159 K HN 0.128 nan 8.250 nan 0.000 0.518 160 L N -0.046 120.827 121.223 -0.582 0.000 2.592 160 L HA 0.115 4.455 4.340 0.000 0.000 0.227 160 L C 0.998 177.697 176.870 -0.284 0.000 1.127 160 L CA 0.231 54.803 54.840 -0.446 0.000 0.884 160 L CB -0.049 41.797 42.059 -0.356 0.000 1.065 160 L HN 0.428 nan 8.230 nan 0.000 0.457 161 G N 0.980 109.619 108.800 -0.269 0.000 2.148 161 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 161 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 161 G C 0.280 175.093 174.900 -0.145 0.000 0.981 161 G CA -0.136 44.875 45.100 -0.149 0.000 0.670 161 G HN 0.305 nan 8.290 nan 0.000 0.528 162 I N 0.580 121.009 120.570 -0.235 0.000 2.634 162 I HA 0.332 4.502 4.170 0.000 0.000 0.284 162 I C 0.719 176.758 176.117 -0.129 0.000 1.124 162 I CA 0.502 61.677 61.300 -0.208 0.000 1.417 162 I CB 0.863 38.639 38.000 -0.373 0.000 1.396 162 I HN 0.180 nan 8.210 nan 0.000 0.571 163 Q N 5.009 124.780 119.800 -0.048 0.000 2.305 163 Q HA 0.345 4.685 4.340 0.000 0.000 0.271 163 Q C -1.222 174.806 176.000 0.047 0.000 1.046 163 Q CA -0.814 54.982 55.803 -0.012 0.000 0.798 163 Q CB 2.569 31.286 28.738 -0.036 0.000 1.286 163 Q HN 0.502 nan 8.270 nan 0.000 0.435 164 E N 1.976 122.204 120.200 0.047 0.000 2.344 164 E HA 0.146 4.496 4.350 0.000 0.000 0.270 164 E C -0.755 175.909 176.600 0.106 0.000 1.021 164 E CA 0.279 56.736 56.400 0.094 0.000 0.887 164 E CB 0.711 30.494 29.700 0.138 0.000 0.997 164 E HN 0.185 nan 8.360 nan 0.000 0.429 165 K N 3.412 123.913 120.400 0.168 0.000 2.731 165 K HA 0.140 4.460 4.320 0.000 0.000 0.257 165 K C -1.294 175.395 176.600 0.148 0.000 1.032 165 K CA -0.501 55.858 56.287 0.121 0.000 0.983 165 K CB 0.387 32.898 32.500 0.017 0.000 1.248 165 K HN 0.439 nan 8.250 nan 0.000 0.484 166 N N 2.852 121.615 118.700 0.104 0.000 2.806 166 N HA -0.137 4.603 4.740 0.000 0.000 0.248 166 N C 0.282 175.849 175.510 0.096 0.000 1.081 166 N CA 1.461 54.562 53.050 0.085 0.000 0.680 166 N CB -1.258 37.273 38.487 0.074 0.000 0.941 166 N HN 1.089 nan 8.380 nan 0.000 0.554 167 G N -0.677 108.200 108.800 0.128 0.000 2.233 167 G HA2 -0.356 3.604 3.960 0.000 0.000 0.270 167 G HA3 -0.356 3.604 3.960 0.000 0.000 0.270 167 G C -0.048 174.957 174.900 0.176 0.000 1.011 167 G CA 1.216 46.419 45.100 0.172 0.000 0.762 167 G HN 0.591 nan 8.290 nan 0.000 0.511 168 K N -0.398 120.078 120.400 0.127 0.000 2.375 168 K HA 0.618 4.938 4.320 0.000 0.000 0.249 168 K C -0.329 176.251 176.600 -0.033 0.000 0.942 168 K CA -1.165 55.126 56.287 0.007 0.000 0.806 168 K CB 1.966 34.430 32.500 -0.059 0.000 1.227 168 K HN 0.002 nan 8.250 nan 0.000 0.430 169 I N 3.154 123.632 120.570 -0.153 0.000 2.312 169 I HA 0.199 4.369 4.170 0.000 0.000 0.290 169 I C 0.228 176.254 176.117 -0.152 0.000 1.008 169 I CA -0.384 60.832 61.300 -0.140 0.000 1.226 169 I CB 0.546 38.428 38.000 -0.196 0.000 1.371 169 I HN 0.421 nan 8.210 nan 0.000 0.468 170 H N 5.371 124.396 119.070 -0.076 0.000 2.527 170 H HA 0.514 5.070 4.556 0.000 0.000 0.321 170 H C -0.689 174.595 175.328 -0.074 0.000 1.087 170 H CA -0.516 55.496 56.048 -0.059 0.000 1.337 170 H CB 2.474 32.208 29.762 -0.046 0.000 1.440 170 H HN 0.247 nan 8.280 nan 0.000 0.490 171 V N 5.702 125.627 119.914 0.017 0.000 2.482 171 V HA 0.195 4.315 4.120 0.000 0.000 0.295 171 V C -2.342 173.748 176.094 -0.007 0.000 1.026 171 V CA -1.981 60.306 62.300 -0.021 0.000 0.856 171 V CB 1.803 33.602 31.823 -0.039 0.000 1.001 171 V HN 0.634 nan 8.190 nan 0.000 0.424 172 P HA 0.322 nan 4.420 nan 0.000 0.276 172 P C -0.672 176.627 177.300 -0.001 0.000 1.235 172 P CA 0.067 63.167 63.100 0.000 0.000 0.772 172 P CB 1.091 32.792 31.700 0.001 0.000 0.871 173 V N 1.234 121.148 119.914 0.000 0.000 3.078 173 V HA 0.432 4.552 4.120 0.000 0.000 0.311 173 V C 0.998 177.091 176.094 -0.002 0.000 1.138 173 V CA -0.685 61.613 62.300 -0.002 0.000 1.007 173 V CB 1.741 33.557 31.823 -0.011 0.000 1.045 173 V HN 0.314 nan 8.190 nan 0.000 0.432 174 V N -0.916 118.996 119.914 -0.003 0.000 3.129 174 V HA 0.755 4.875 4.120 0.000 0.000 0.259 174 V C 0.723 176.810 176.094 -0.010 0.000 1.116 174 V CA 1.147 63.444 62.300 -0.004 0.000 1.127 174 V CB -0.399 31.424 31.823 -0.001 0.000 0.742 174 V HN 2.170 nan 8.190 nan 0.000 0.474 175 A N -0.303 122.507 122.820 -0.017 0.000 2.605 175 A HA 0.715 5.035 4.320 0.000 0.000 0.294 175 A C -1.101 176.461 177.584 -0.036 0.000 1.062 175 A CA -0.953 51.069 52.037 -0.026 0.000 0.682 175 A CB 1.225 20.209 19.000 -0.027 0.000 1.278 175 A HN 0.290 nan 8.150 nan 0.000 0.410 176 K N 1.367 121.742 120.400 -0.042 0.000 2.394 176 K HA 0.617 4.937 4.320 0.000 0.000 0.260 176 K C -1.304 175.252 176.600 -0.075 0.000 0.967 176 K CA -0.125 56.130 56.287 -0.053 0.000 0.855 176 K CB 1.792 34.267 32.500 -0.041 0.000 1.101 176 K HN 0.558 nan 8.250 nan 0.000 0.433 177 I N 5.179 125.686 120.570 -0.104 0.000 2.312 177 I HA 0.243 4.413 4.170 0.000 0.000 0.290 177 I C -2.195 173.803 176.117 -0.199 0.000 1.008 177 I CA -2.630 58.579 61.300 -0.151 0.000 1.226 177 I CB 1.264 39.164 38.000 -0.167 0.000 1.371 177 I HN 0.266 nan 8.210 nan 0.000 0.468 178 P HA 0.009 nan 4.420 nan 0.000 0.268 178 P C 0.541 177.628 177.300 -0.354 0.000 1.208 178 P CA -0.040 62.886 63.100 -0.289 0.000 0.777 178 P CB 0.833 32.245 31.700 -0.480 0.000 0.875 179 A N 3.001 125.700 122.820 -0.201 0.000 1.917 179 A HA -0.253 4.067 4.320 0.000 0.000 0.219 179 A C 1.889 179.426 177.584 -0.079 0.000 1.182 179 A CA 1.895 53.814 52.037 -0.196 0.000 0.633 179 A CB -1.792 17.389 19.000 0.303 0.000 0.819 179 A HN 0.816 nan 8.150 nan 0.000 0.448 180 H N -2.323 116.756 119.070 0.014 0.000 2.545 180 H HA 0.056 4.612 4.556 0.000 0.000 0.282 180 H C 1.233 176.560 175.328 -0.001 0.000 1.020 180 H CA 1.168 57.224 56.048 0.014 0.000 1.243 180 H CB -0.398 29.363 29.762 -0.002 0.000 1.377 180 H HN 0.365 nan 8.280 nan 0.000 0.581 181 M N 0.694 120.135 119.600 -0.265 0.000 2.561 181 M HA 0.154 4.635 4.480 0.000 0.000 0.238 181 M C 0.176 176.412 176.300 -0.106 0.000 1.131 181 M CA 0.162 55.376 55.300 -0.144 0.000 1.046 181 M CB -0.086 32.381 32.600 -0.220 0.000 1.532 181 M HN 0.162 nan 8.290 nan 0.000 0.497 182 M N -0.446 119.094 119.600 -0.100 0.000 2.314 182 M HA 0.495 4.975 4.480 0.000 0.000 0.342 182 M C 0.987 177.331 176.300 0.073 0.000 1.171 182 M CA -0.094 55.164 55.300 -0.071 0.000 1.098 182 M CB 0.871 33.440 32.600 -0.052 0.000 1.559 182 M HN 0.177 nan 8.290 nan 0.000 0.459 183 G N 0.328 109.168 108.800 0.066 0.000 3.382 183 G HA2 0.191 4.151 3.960 0.000 0.000 0.183 183 G HA3 0.191 4.151 3.960 0.000 0.000 0.183 183 G C -0.683 174.266 174.900 0.082 0.000 1.246 183 G CA -0.282 44.859 45.100 0.067 0.000 0.828 183 G HN 0.603 nan 8.290 nan 0.000 0.728 184 S N 0.416 116.081 115.700 -0.059 0.000 2.626 184 S HA 0.387 4.857 4.470 0.000 0.000 0.303 184 S C 1.356 176.017 174.600 0.102 0.000 1.256 184 S CA 1.731 59.871 58.200 -0.100 0.000 1.069 184 S CB -0.188 62.720 63.200 -0.486 0.000 0.807 184 S HN 2.190 nan 8.310 nan 0.000 0.500 185 G N 4.336 113.201 108.800 0.109 0.000 2.278 185 G HA2 -0.199 3.761 3.960 0.000 0.000 0.210 185 G HA3 -0.199 3.761 3.960 0.000 0.000 0.210 185 G C 0.250 175.178 174.900 0.047 0.000 1.000 185 G CA -0.202 44.976 45.100 0.130 0.000 0.635 185 G HN 0.762 nan 8.290 nan 0.000 0.495 186 I N 1.903 122.535 120.570 0.102 0.000 2.906 186 I HA 0.252 4.422 4.170 0.000 0.000 0.302 186 I C 1.779 177.873 176.117 -0.039 0.000 1.220 186 I CA 2.234 63.528 61.300 -0.010 0.000 1.441 186 I CB 0.275 38.335 38.000 0.099 0.000 1.336 186 I HN 1.201 nan 8.210 nan 0.000 0.565 187 G N 4.058 112.804 108.800 -0.090 0.000 2.194 187 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 187 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 187 G C 0.425 175.296 174.900 -0.049 0.000 0.987 187 G CA -0.106 44.961 45.100 -0.056 0.000 0.635 187 G HN 1.035 nan 8.290 nan 0.000 0.520 188 A N 0.447 123.230 122.820 -0.063 0.000 2.520 188 A HA 0.667 4.987 4.320 0.000 0.000 0.235 188 A C 1.738 179.297 177.584 -0.042 0.000 1.065 188 A CA 1.508 53.519 52.037 -0.043 0.000 0.764 188 A CB 0.459 19.434 19.000 -0.041 0.000 1.002 188 A HN 1.294 nan 8.150 nan 0.000 0.502 189 S N 0.328 116.015 115.700 -0.021 0.000 2.370 189 S HA -0.054 4.416 4.470 0.000 0.000 0.226 189 S C 0.999 175.600 174.600 0.000 0.000 1.033 189 S CA 1.748 59.943 58.200 -0.009 0.000 1.011 189 S CB -0.214 62.984 63.200 -0.003 0.000 0.852 189 S HN 1.134 nan 8.310 nan 0.000 0.457 190 S N -0.695 115.000 115.700 -0.007 0.000 2.619 190 S HA 0.427 4.897 4.470 0.000 0.000 0.280 190 S C 0.688 175.271 174.600 -0.029 0.000 1.150 190 S CA -0.134 58.064 58.200 -0.003 0.000 0.978 190 S CB 1.685 64.893 63.200 0.014 0.000 1.041 190 S HN 0.417 nan 8.310 nan 0.000 0.485 191 S N 3.540 119.208 115.700 -0.054 0.000 2.493 191 S HA -0.052 4.418 4.470 0.000 0.000 0.243 191 S C 1.626 176.211 174.600 -0.024 0.000 0.991 191 S CA 0.807 58.971 58.200 -0.059 0.000 0.957 191 S CB -0.364 62.783 63.200 -0.088 0.000 0.756 191 S HN 0.915 nan 8.310 nan 0.000 0.521 192 A N 1.439 124.247 122.820 -0.020 0.000 2.169 192 A HA 0.257 4.577 4.320 0.000 0.000 0.212 192 A C 2.020 179.611 177.584 0.011 0.000 1.153 192 A CA 0.802 52.834 52.037 -0.009 0.000 0.756 192 A CB -0.299 18.694 19.000 -0.011 0.000 0.813 192 A HN 0.783 nan 8.150 nan 0.000 0.471 193 S N -2.587 113.123 115.700 0.016 0.000 2.819 193 S HA 0.400 4.870 4.470 0.000 0.000 0.249 193 S C 0.141 174.764 174.600 0.039 0.000 1.030 193 S CA 0.396 58.612 58.200 0.026 0.000 1.052 193 S CB 0.024 63.235 63.200 0.019 0.000 1.017 193 S HN 0.327 nan 8.310 nan 0.000 0.576 194 T N 1.876 116.460 114.554 0.051 0.000 2.769 194 T HA 0.451 4.801 4.350 0.000 0.000 0.306 194 T C -2.330 172.448 174.700 0.129 0.000 1.400 194 T CA -0.543 61.608 62.100 0.085 0.000 1.007 194 T CB 1.621 70.527 68.868 0.063 0.000 1.392 194 T HN 0.378 nan 8.240 nan 0.000 0.500 195 D N 0.679 121.200 120.400 0.201 0.000 2.440 195 D HA 0.539 5.179 4.640 0.000 0.000 0.258 195 D C -0.771 175.733 176.300 0.340 0.000 1.092 195 D CA -0.280 53.871 54.000 0.252 0.000 1.016 195 D CB 0.900 41.845 40.800 0.241 0.000 1.141 195 D HN 0.611 nan 8.370 nan 0.000 0.552 196 Y N -2.584 117.767 120.300 0.085 0.000 2.588 196 Y HA 0.551 5.101 4.550 0.000 0.000 0.343 196 Y C -1.628 174.296 175.900 0.039 0.000 1.065 196 Y CA -1.567 56.582 58.100 0.082 0.000 1.038 196 Y CB 0.734 39.238 38.460 0.073 0.000 1.297 196 Y HN 0.036 nan 8.280 nan 0.000 0.467 197 D N 2.359 122.786 120.400 0.046 0.000 2.210 197 D HA 0.366 5.006 4.640 0.000 0.000 0.249 197 D C -0.225 175.967 176.300 -0.179 0.000 1.078 197 D CA 0.003 53.962 54.000 -0.070 0.000 0.875 197 D CB 1.599 42.412 40.800 0.022 0.000 1.175 197 D HN 0.623 nan 8.370 nan 0.000 0.440 198 I N 2.283 122.739 120.570 -0.190 0.000 2.379 198 I HA 0.059 4.229 4.170 0.000 0.000 0.290 198 I C 1.150 177.234 176.117 -0.055 0.000 1.063 198 I CA -0.186 61.026 61.300 -0.147 0.000 1.351 198 I CB 0.346 38.273 38.000 -0.121 0.000 1.410 198 I HN 0.249 nan 8.210 nan 0.000 0.505 199 M N 5.538 125.122 119.600 -0.026 0.000 3.443 199 M HA 0.568 5.048 4.480 0.000 0.000 0.228 199 M C -0.119 176.216 176.300 0.058 0.000 1.227 199 M CA -0.254 55.064 55.300 0.029 0.000 1.321 199 M CB 0.110 32.732 32.600 0.036 0.000 1.134 199 M HN 0.472 nan 8.290 nan 0.000 0.567 200 A N 0.537 123.408 122.820 0.084 0.000 2.260 200 A HA 0.606 4.926 4.320 0.000 0.000 0.308 200 A C 0.892 178.587 177.584 0.185 0.000 1.254 200 A CA -0.742 51.355 52.037 0.101 0.000 0.874 200 A CB 0.669 19.719 19.000 0.083 0.000 1.153 200 A HN 0.639 nan 8.150 nan 0.000 0.527 201 S N 2.252 118.026 115.700 0.124 0.000 2.399 201 S HA -0.055 4.415 4.470 0.000 0.000 0.231 201 S C 0.791 175.463 174.600 0.120 0.000 1.022 201 S CA 1.007 59.298 58.200 0.152 0.000 0.983 201 S CB -0.179 63.066 63.200 0.075 0.000 0.803 201 S HN 0.802 nan 8.310 nan 0.000 0.480 202 N N 0.020 118.653 118.700 -0.112 0.000 2.229 202 N HA 0.275 5.015 4.740 0.000 0.000 0.298 202 N C -2.627 172.543 175.510 -0.566 0.000 1.114 202 N CA -1.588 51.212 53.050 -0.418 0.000 0.776 202 N CB 2.090 40.450 38.487 -0.212 0.000 1.501 202 N HN -0.129 nan 8.380 nan 0.000 0.474 203 P HA -0.033 nan 4.420 nan 0.000 0.223 203 P C 0.489 177.647 177.300 -0.237 0.000 1.151 203 P CA 1.255 64.050 63.100 -0.508 0.000 0.787 203 P CB 0.559 31.991 31.700 -0.446 0.000 0.788 204 E N -0.227 119.846 120.200 -0.212 0.000 2.274 204 E HA -0.116 4.235 4.350 0.000 0.000 0.194 204 E C 1.435 177.980 176.600 -0.091 0.000 0.996 204 E CA 0.707 57.033 56.400 -0.124 0.000 0.840 204 E CB -0.657 28.978 29.700 -0.109 0.000 0.772 204 E HN 0.254 nan 8.360 nan 0.000 0.491 205 D N -0.039 120.300 120.400 -0.101 0.000 2.310 205 D HA -0.084 4.556 4.640 0.000 0.000 0.212 205 D C 0.962 177.237 176.300 -0.042 0.000 0.965 205 D CA 0.807 54.775 54.000 -0.054 0.000 0.879 205 D CB 0.215 40.991 40.800 -0.039 0.000 0.921 205 D HN 0.266 nan 8.370 nan 0.000 0.510 206 L N -0.981 120.206 121.223 -0.061 0.000 2.857 206 L HA 0.317 4.657 4.340 0.000 0.000 0.249 206 L C 1.234 178.077 176.870 -0.046 0.000 1.172 206 L CA -0.121 54.689 54.840 -0.051 0.000 0.980 206 L CB 0.363 42.394 42.059 -0.047 0.000 1.299 206 L HN -0.067 nan 8.230 nan 0.000 0.535 207 G N 1.333 110.105 108.800 -0.047 0.000 2.198 207 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 207 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 207 G C 0.110 174.986 174.900 -0.040 0.000 1.025 207 G CA 0.411 45.488 45.100 -0.039 0.000 0.769 207 G HN 0.314 nan 8.290 nan 0.000 0.507 208 V N -4.449 115.434 119.914 -0.052 0.000 3.001 208 V HA 0.940 5.060 4.120 0.000 0.000 0.314 208 V C 1.125 177.181 176.094 -0.062 0.000 1.099 208 V CA -0.111 62.162 62.300 -0.045 0.000 0.989 208 V CB 1.220 33.024 31.823 -0.032 0.000 1.040 208 V HN 1.186 nan 8.190 nan 0.000 0.434 209 A N 0.582 123.373 122.820 -0.049 0.000 1.968 209 A HA 0.190 4.511 4.320 0.000 0.000 0.217 209 A C 0.744 178.290 177.584 -0.063 0.000 1.169 209 A CA 1.910 53.913 52.037 -0.056 0.000 0.638 209 A CB -0.492 18.485 19.000 -0.038 0.000 0.812 209 A HN 1.041 nan 8.150 nan 0.000 0.446 210 D N -2.974 117.404 120.400 -0.037 0.000 2.599 210 D HA 0.552 5.192 4.640 0.000 0.000 0.252 210 D C -1.761 174.565 176.300 0.042 0.000 1.232 210 D CA -0.371 53.629 54.000 -0.001 0.000 0.819 210 D CB 1.559 42.368 40.800 0.015 0.000 1.401 210 D HN 0.029 nan 8.370 nan 0.000 0.429 211 L N 1.359 122.667 121.223 0.141 0.000 2.409 211 L HA 0.544 4.884 4.340 0.000 0.000 0.272 211 L C -1.130 175.823 176.870 0.139 0.000 0.980 211 L CA -0.330 54.598 54.840 0.148 0.000 0.826 211 L CB 1.504 43.703 42.059 0.235 0.000 1.268 211 L HN 0.308 nan 8.230 nan 0.000 0.407 212 K N 4.850 125.293 120.400 0.073 0.000 2.156 212 K HA 0.563 4.883 4.320 0.000 0.000 0.250 212 K C -0.958 175.660 176.600 0.030 0.000 0.955 212 K CA -0.897 55.427 56.287 0.062 0.000 0.855 212 K CB 1.739 34.266 32.500 0.045 0.000 1.101 212 K HN 0.529 nan 8.250 nan 0.000 0.434 213 L N 1.617 122.861 121.223 0.035 0.000 2.540 213 L HA -0.022 4.318 4.340 0.000 0.000 0.276 213 L C 1.312 178.185 176.870 0.005 0.000 1.212 213 L CA 0.947 55.791 54.840 0.006 0.000 0.893 213 L CB -0.103 41.965 42.059 0.016 0.000 1.138 213 L HN 1.128 nan 8.230 nan 0.000 0.491 214 G N 1.647 110.446 108.800 -0.002 0.000 2.195 214 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 214 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 214 G C 0.084 174.990 174.900 0.010 0.000 0.984 214 G CA -0.277 44.829 45.100 0.010 0.000 0.633 214 G HN 0.603 nan 8.290 nan 0.000 0.525 215 D N 0.298 120.700 120.400 0.003 0.000 2.372 215 D HA 0.478 5.118 4.640 0.000 0.000 0.243 215 D C 0.872 177.177 176.300 0.008 0.000 1.121 215 D CA 0.090 54.093 54.000 0.005 0.000 0.898 215 D CB 0.803 41.606 40.800 0.004 0.000 1.202 215 D HN 0.312 nan 8.370 nan 0.000 0.428 216 I N 2.051 122.630 120.570 0.016 0.000 2.342 216 I HA 0.205 4.375 4.170 0.000 0.000 0.291 216 I C 0.206 176.323 176.117 -0.001 0.000 1.010 216 I CA -0.536 60.772 61.300 0.015 0.000 1.308 216 I CB 1.006 39.023 38.000 0.028 0.000 1.400 216 I HN 0.065 nan 8.210 nan 0.000 0.488 217 V N 3.072 122.979 119.914 -0.011 0.000 3.074 217 V HA 0.969 5.089 4.120 0.000 0.000 0.314 217 V C -0.291 175.787 176.094 -0.028 0.000 1.117 217 V CA -0.839 61.446 62.300 -0.026 0.000 1.014 217 V CB 1.719 33.515 31.823 -0.045 0.000 1.057 217 V HN 0.727 nan 8.190 nan 0.000 0.438 218 A N 2.419 125.217 122.820 -0.037 0.000 2.325 218 A HA 0.914 5.234 4.320 0.000 0.000 0.333 218 A C -0.628 176.918 177.584 -0.062 0.000 1.155 218 A CA -0.767 51.248 52.037 -0.037 0.000 0.814 218 A CB 0.883 19.863 19.000 -0.034 0.000 1.206 218 A HN 0.901 nan 8.150 nan 0.000 0.482 219 I N 1.946 122.482 120.570 -0.056 0.000 2.382 219 I HA 0.215 4.385 4.170 0.000 0.000 0.286 219 I C -0.072 176.001 176.117 -0.074 0.000 1.002 219 I CA -0.185 61.054 61.300 -0.101 0.000 1.135 219 I CB 1.743 39.688 38.000 -0.093 0.000 1.288 219 I HN 0.710 nan 8.210 nan 0.000 0.448 220 Q N 5.057 124.796 119.800 -0.101 0.000 2.293 220 Q HA 0.175 4.515 4.340 0.000 0.000 0.251 220 Q C -0.354 175.626 176.000 -0.033 0.000 0.930 220 Q CA -0.417 55.353 55.803 -0.055 0.000 0.893 220 Q CB 0.847 29.558 28.738 -0.045 0.000 1.215 220 Q HN 0.534 nan 8.270 nan 0.000 0.425 221 D N 0.741 121.130 120.400 -0.019 0.000 2.945 221 D HA -0.194 4.446 4.640 0.000 0.000 0.225 221 D C -0.769 175.573 176.300 0.069 0.000 1.158 221 D CA 1.221 55.179 54.000 -0.070 0.000 0.805 221 D CB -1.245 39.509 40.800 -0.077 0.000 1.098 221 D HN 0.601 nan 8.370 nan 0.000 0.426 222 H N 0.079 119.125 119.070 -0.039 0.000 2.547 222 H HA 0.375 4.931 4.556 0.000 0.000 0.342 222 H C -0.504 174.821 175.328 -0.005 0.000 1.048 222 H CA -0.867 55.194 56.048 0.020 0.000 1.204 222 H CB 1.723 31.569 29.762 0.140 0.000 1.493 222 H HN -0.046 nan 8.280 nan 0.000 0.511 223 D N 1.924 122.339 120.400 0.025 0.000 2.168 223 D HA 0.112 4.752 4.640 0.000 0.000 0.246 223 D C -0.120 176.151 176.300 -0.048 0.000 1.050 223 D CA -0.438 53.552 54.000 -0.017 0.000 0.857 223 D CB 0.909 41.684 40.800 -0.040 0.000 1.169 223 D HN 0.440 nan 8.370 nan 0.000 0.453 224 N N 2.448 121.113 118.700 -0.059 0.000 2.517 224 N HA 0.064 4.804 4.740 0.000 0.000 0.285 224 N C 0.084 175.490 175.510 -0.174 0.000 1.528 224 N CA -0.064 52.925 53.050 -0.101 0.000 0.892 224 N CB 1.108 39.567 38.487 -0.046 0.000 1.356 224 N HN 0.249 nan 8.380 nan 0.000 0.495 225 S N -0.308 115.248 115.700 -0.240 0.000 2.428 225 S HA 0.057 4.527 4.470 0.000 0.000 0.230 225 S C 0.484 174.502 174.600 -0.970 0.000 1.014 225 S CA 1.099 58.975 58.200 -0.540 0.000 0.957 225 S CB 0.261 63.142 63.200 -0.531 0.000 0.784 225 S HN 0.417 nan 8.310 nan 0.000 0.499 226 Y N 0.019 120.289 120.300 -0.050 0.000 2.722 226 Y HA 0.472 5.022 4.550 0.000 0.000 0.110 226 Y C 1.548 177.409 175.900 -0.064 0.000 0.912 226 Y CA -0.678 57.392 58.100 -0.049 0.000 1.854 226 Y CB -0.744 37.691 38.460 -0.042 0.000 1.185 226 Y HN 0.121 nan 8.280 nan 0.000 0.236 227 G N 1.048 109.909 108.800 0.103 0.000 2.667 227 G HA2 0.386 4.346 3.960 0.000 0.000 0.250 227 G HA3 0.386 4.346 3.960 0.000 0.000 0.250 227 G C -0.854 173.986 174.900 -0.101 0.000 1.212 227 G CA -0.261 44.833 45.100 -0.009 0.000 0.874 227 G HN 0.076 nan 8.290 nan 0.000 0.561 228 V N 0.744 120.553 119.914 -0.175 0.000 2.498 228 V HA 0.549 4.669 4.120 0.000 0.000 0.279 228 V C 1.219 177.073 176.094 -0.399 0.000 1.048 228 V CA 1.023 63.108 62.300 -0.359 0.000 0.967 228 V CB 0.620 32.162 31.823 -0.468 0.000 0.988 228 V HN 1.780 nan 8.190 nan 0.000 0.473 229 G N 3.792 112.306 108.800 -0.477 0.000 2.204 229 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 229 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 229 G C -0.001 174.585 174.900 -0.524 0.000 1.062 229 G CA 0.223 45.020 45.100 -0.505 0.000 0.798 229 G HN 0.890 nan 8.290 nan 0.000 0.496 230 K N 0.503 120.703 120.400 -0.333 0.000 2.363 230 K HA 0.408 4.729 4.320 0.000 0.000 0.289 230 K C 0.366 176.850 176.600 -0.193 0.000 1.063 230 K CA -0.907 55.265 56.287 -0.191 0.000 0.967 230 K CB -0.190 32.256 32.500 -0.090 0.000 0.987 230 K HN 0.360 nan 8.250 nan 0.000 0.473 231 Y N 4.732 124.921 120.300 -0.185 0.000 2.632 231 Y HA 0.088 4.638 4.550 0.000 0.000 0.329 231 Y C -0.234 175.684 175.900 0.030 0.000 1.174 231 Y CA 0.518 58.627 58.100 0.014 0.000 1.469 231 Y CB 0.402 38.908 38.460 0.077 0.000 1.242 231 Y HN 0.679 nan 8.280 nan 0.000 0.540 232 R N 5.938 126.063 120.500 -0.625 0.000 2.508 232 R HA 0.246 4.586 4.340 0.000 0.000 0.283 232 R C -1.467 174.474 176.300 -0.598 0.000 1.120 232 R CA -1.030 54.766 56.100 -0.507 0.000 0.958 232 R CB 0.890 31.075 30.300 -0.191 0.000 1.215 232 R HN 0.681 nan 8.270 nan 0.000 0.427 233 K N 2.505 122.587 120.400 -0.530 0.000 2.453 233 K HA 0.159 4.479 4.320 0.000 0.000 0.280 233 K C 0.836 177.348 176.600 -0.147 0.000 1.045 233 K CA 1.948 58.071 56.287 -0.272 0.000 1.059 233 K CB 0.366 32.837 32.500 -0.047 0.000 0.901 233 K HN 0.797 nan 8.250 nan 0.000 0.475 234 G N 2.065 110.798 108.800 -0.111 0.000 2.213 234 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 234 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 234 G C 0.228 175.088 174.900 -0.066 0.000 0.991 234 G CA -0.071 44.988 45.100 -0.067 0.000 0.629 234 G HN 0.943 nan 8.290 nan 0.000 0.517 235 A N -0.526 122.240 122.820 -0.089 0.000 2.366 235 A HA 0.797 5.117 4.320 0.000 0.000 0.249 235 A C 0.330 177.894 177.584 -0.034 0.000 1.084 235 A CA 0.595 52.598 52.037 -0.056 0.000 0.794 235 A CB 1.441 20.408 19.000 -0.055 0.000 1.034 235 A HN 1.822 nan 8.150 nan 0.000 0.491 236 V N 0.822 120.726 119.914 -0.018 0.000 2.932 236 V HA 0.715 4.835 4.120 0.000 0.000 0.307 236 V C -0.469 175.630 176.094 0.008 0.000 1.147 236 V CA -0.223 62.072 62.300 -0.008 0.000 0.951 236 V CB 2.438 34.246 31.823 -0.026 0.000 1.031 236 V HN 1.065 nan 8.190 nan 0.000 0.426 237 S N 6.226 121.942 115.700 0.026 0.000 2.568 237 S HA 0.783 5.253 4.470 0.000 0.000 0.293 237 S C -1.152 173.463 174.600 0.024 0.000 1.089 237 S CA -0.581 57.643 58.200 0.040 0.000 0.945 237 S CB 1.683 64.944 63.200 0.101 0.000 1.077 237 S HN 0.640 nan 8.310 nan 0.000 0.485 238 I N 1.814 122.400 120.570 0.026 0.000 2.530 238 I HA 0.762 4.932 4.170 0.000 0.000 0.297 238 I C 0.632 176.771 176.117 0.035 0.000 1.011 238 I CA -0.309 61.003 61.300 0.021 0.000 1.107 238 I CB 1.137 39.150 38.000 0.022 0.000 1.285 238 I HN 0.820 nan 8.210 nan 0.000 0.436 239 G N 4.113 112.927 108.800 0.023 0.000 2.684 239 G HA2 0.655 4.615 3.960 0.000 0.000 0.290 239 G HA3 0.655 4.615 3.960 0.000 0.000 0.290 239 G C -1.866 173.042 174.900 0.014 0.000 1.425 239 G CA -0.427 44.690 45.100 0.029 0.000 0.822 239 G HN 0.280 nan 8.290 nan 0.000 0.482 240 V N 0.235 120.160 119.914 0.018 0.000 2.555 240 V HA 0.466 4.586 4.120 0.000 0.000 0.302 240 V C 0.097 176.179 176.094 -0.019 0.000 1.038 240 V CA -0.758 61.550 62.300 0.013 0.000 0.887 240 V CB 1.681 33.527 31.823 0.039 0.000 0.991 240 V HN 0.578 nan 8.190 nan 0.000 0.434 241 V N 5.637 125.529 119.914 -0.037 0.000 2.488 241 V HA 0.154 4.274 4.120 0.000 0.000 0.277 241 V C 0.904 176.950 176.094 -0.081 0.000 1.046 241 V CA 0.466 62.714 62.300 -0.087 0.000 0.986 241 V CB 1.314 33.089 31.823 -0.081 0.000 0.989 241 V HN 0.852 nan 8.190 nan 0.000 0.475 242 V N 1.581 121.415 119.914 -0.134 0.000 3.612 242 V HA 0.415 4.535 4.120 0.000 0.000 0.268 242 V C 0.282 176.349 176.094 -0.046 0.000 1.365 242 V CA 0.742 63.002 62.300 -0.067 0.000 1.044 242 V CB -0.436 31.383 31.823 -0.007 0.000 0.820 242 V HN 1.029 nan 8.190 nan 0.000 0.444 243 H N -0.709 118.292 119.070 -0.115 0.000 2.990 243 H HA 0.805 5.361 4.556 0.000 0.000 0.336 243 H C -0.233 174.989 175.328 -0.176 0.000 1.306 243 H CA -0.264 55.689 56.048 -0.157 0.000 1.118 243 H CB 0.967 30.583 29.762 -0.242 0.000 1.856 243 H HN 0.222 nan 8.280 nan 0.000 0.538 244 S N 0.960 116.721 115.700 0.101 0.000 2.655 244 S HA 0.672 5.142 4.470 0.000 0.000 0.265 244 S C 0.637 175.194 174.600 -0.071 0.000 1.240 244 S CA -0.441 57.748 58.200 -0.019 0.000 0.986 244 S CB 0.415 63.624 63.200 0.014 0.000 0.985 244 S HN 1.121 nan 8.310 nan 0.000 0.562 245 A N -0.168 122.510 122.820 -0.237 0.000 2.475 245 A HA 0.479 4.799 4.320 0.000 0.000 0.239 245 A C 0.293 177.807 177.584 -0.115 0.000 1.087 245 A CA -0.329 51.540 52.037 -0.280 0.000 0.779 245 A CB -0.924 17.848 19.000 -0.380 0.000 1.036 245 A HN 0.989 nan 8.150 nan 0.000 0.506 246 C N -0.716 118.533 119.300 -0.084 0.000 2.889 246 C HA 0.561 5.021 4.460 0.000 0.000 0.307 246 C C 1.619 176.627 174.990 0.030 0.000 1.251 246 C CA 0.049 59.019 59.018 -0.079 0.000 1.593 246 C CB 1.347 28.936 27.740 -0.252 0.000 2.104 246 C HN 1.037 nan 8.230 nan 0.000 0.476 247 V N -0.696 119.249 119.914 0.051 0.000 3.307 247 V HA 0.161 4.281 4.120 0.000 0.000 0.253 247 V C 0.758 176.899 176.094 0.079 0.000 1.149 247 V CA 0.804 63.146 62.300 0.070 0.000 1.112 247 V CB -0.382 31.482 31.823 0.069 0.000 0.777 247 V HN 0.710 nan 8.190 nan 0.000 0.464 248 S N 1.487 117.237 115.700 0.083 0.000 2.601 248 S HA 0.748 5.218 4.470 0.000 0.000 0.271 248 S C 0.491 175.200 174.600 0.182 0.000 1.305 248 S CA 0.093 58.357 58.200 0.107 0.000 1.022 248 S CB 1.265 64.500 63.200 0.058 0.000 0.940 248 S HN 0.944 nan 8.310 nan 0.000 0.525 249 A N 1.008 123.926 122.820 0.163 0.000 2.546 249 A HA 0.482 4.802 4.320 0.000 0.000 0.243 249 A C 1.487 179.196 177.584 0.209 0.000 1.063 249 A CA 0.327 52.455 52.037 0.151 0.000 0.757 249 A CB -1.173 17.891 19.000 0.106 0.000 0.991 249 A HN 1.796 nan 8.150 nan 0.000 0.503 250 G N 1.565 110.447 108.800 0.138 0.000 2.176 250 G HA2 -0.188 3.772 3.960 0.000 0.000 0.253 250 G HA3 -0.188 3.772 3.960 0.000 0.000 0.253 250 G C 0.219 175.096 174.900 -0.039 0.000 0.979 250 G CA 0.537 45.668 45.100 0.052 0.000 0.641 250 G HN 1.055 nan 8.290 nan 0.000 0.530 251 H N -0.054 119.066 119.070 0.083 0.000 2.651 251 H HA 0.682 5.238 4.556 0.000 0.000 0.353 251 H C 0.593 175.923 175.328 0.004 0.000 1.178 251 H CA 0.194 56.282 56.048 0.067 0.000 1.224 251 H CB 1.944 31.760 29.762 0.091 0.000 1.702 251 H HN 0.864 nan 8.280 nan 0.000 0.550 252 G N 0.518 109.368 108.800 0.084 0.000 2.325 252 G HA2 0.120 4.080 3.960 0.000 0.000 0.295 252 G HA3 0.120 4.080 3.960 0.000 0.000 0.295 252 G C -3.162 171.681 174.900 -0.096 0.000 1.274 252 G CA -1.037 44.053 45.100 -0.015 0.000 0.857 252 G HN 0.230 nan 8.290 nan 0.000 0.499 253 P HA 0.298 nan 4.420 nan 0.000 0.261 253 P C 0.645 177.643 177.300 -0.504 0.000 1.183 253 P CA 0.701 63.575 63.100 -0.376 0.000 0.761 253 P CB 0.664 32.169 31.700 -0.324 0.000 0.785 254 G N 2.523 110.664 108.800 -1.097 0.000 2.503 254 G HA2 0.440 4.400 3.960 0.000 0.000 0.257 254 G HA3 0.440 4.400 3.960 0.000 0.000 0.257 254 G C -0.889 173.797 174.900 -0.357 0.000 1.214 254 G CA -0.236 44.433 45.100 -0.718 0.000 0.839 254 G HN 0.362 nan 8.290 nan 0.000 0.559 255 V N 1.425 121.239 119.914 -0.167 0.000 2.588 255 V HA 0.359 4.479 4.120 0.000 0.000 0.304 255 V C -0.246 175.881 176.094 0.055 0.000 1.042 255 V CA -0.706 61.541 62.300 -0.088 0.000 0.877 255 V CB 1.886 33.616 31.823 -0.156 0.000 0.996 255 V HN 0.544 nan 8.190 nan 0.000 0.425 256 V N 5.342 125.290 119.914 0.057 0.000 2.394 256 V HA 0.382 4.502 4.120 0.000 0.000 0.282 256 V C 0.104 176.251 176.094 0.088 0.000 1.031 256 V CA -0.592 61.765 62.300 0.096 0.000 0.881 256 V CB 1.875 33.745 31.823 0.079 0.000 0.982 256 V HN 0.632 nan 8.190 nan 0.000 0.451 257 V N 6.741 126.721 119.914 0.111 0.000 2.614 257 V HA 0.209 4.329 4.120 0.000 0.000 0.291 257 V C 1.043 177.163 176.094 0.044 0.000 1.049 257 V CA 0.350 62.704 62.300 0.090 0.000 1.038 257 V CB 1.219 33.101 31.823 0.098 0.000 0.980 257 V HN 0.896 nan 8.190 nan 0.000 0.481 258 I N 1.492 122.085 120.570 0.039 0.000 4.288 258 I HA 0.502 4.672 4.170 0.000 0.000 0.331 258 I C 0.341 176.463 176.117 0.009 0.000 1.322 258 I CA 0.354 61.668 61.300 0.024 0.000 1.149 258 I CB 0.541 38.579 38.000 0.063 0.000 1.112 258 I HN 0.564 nan 8.210 nan 0.000 0.403 259 M N 1.114 120.725 119.600 0.019 0.000 2.365 259 M HA 0.485 4.965 4.480 0.000 0.000 0.287 259 M C -1.522 174.774 176.300 -0.006 0.000 1.154 259 M CA -0.136 55.167 55.300 0.006 0.000 0.941 259 M CB 2.513 35.148 32.600 0.058 0.000 1.704 259 M HN 0.045 nan 8.290 nan 0.000 0.479 260 T N 2.475 117.010 114.554 -0.032 0.000 2.923 260 T HA 0.946 5.296 4.350 0.000 0.000 0.311 260 T C -0.722 173.953 174.700 -0.042 0.000 1.183 260 T CA 0.417 62.497 62.100 -0.033 0.000 1.020 260 T CB 1.862 70.702 68.868 -0.047 0.000 1.165 260 T HN 1.095 nan 8.240 nan 0.000 0.482 261 G N 2.600 111.381 108.800 -0.032 0.000 2.360 261 G HA2 0.381 4.341 3.960 0.000 0.000 0.276 261 G HA3 0.381 4.341 3.960 0.000 0.000 0.276 261 G C -1.822 173.061 174.900 -0.027 0.000 1.256 261 G CA -0.501 44.581 45.100 -0.030 0.000 0.890 261 G HN 0.815 nan 8.290 nan 0.000 0.486 262 D N -0.545 119.841 120.400 -0.025 0.000 2.229 262 D HA 0.424 5.064 4.640 0.000 0.000 0.249 262 D C 1.692 177.972 176.300 -0.033 0.000 1.027 262 D CA 0.111 54.094 54.000 -0.027 0.000 0.923 262 D CB 1.504 42.293 40.800 -0.019 0.000 1.174 262 D HN 0.552 nan 8.370 nan 0.000 0.443 263 E N 0.794 120.972 120.200 -0.036 0.000 2.204 263 E HA -0.222 4.128 4.350 0.000 0.000 0.195 263 E C 1.337 177.911 176.600 -0.044 0.000 0.990 263 E CA 1.186 57.560 56.400 -0.042 0.000 0.821 263 E CB -0.223 29.456 29.700 -0.036 0.000 0.750 263 E HN 0.365 nan 8.360 nan 0.000 0.477 264 S N 0.463 116.144 115.700 -0.032 0.000 2.442 264 S HA -0.063 4.407 4.470 0.000 0.000 0.236 264 S C 1.714 176.295 174.600 -0.031 0.000 1.007 264 S CA 0.671 58.855 58.200 -0.026 0.000 0.965 264 S CB 0.077 63.270 63.200 -0.012 0.000 0.773 264 S HN 0.143 nan 8.310 nan 0.000 0.504 265 K N 0.227 120.605 120.400 -0.036 0.000 2.387 265 K HA 0.439 4.759 4.320 0.000 0.000 0.197 265 K C 0.205 176.754 176.600 -0.085 0.000 1.127 265 K CA 0.203 56.469 56.287 -0.035 0.000 0.950 265 K CB 0.462 32.961 32.500 -0.002 0.000 1.017 265 K HN 0.422 nan 8.250 nan 0.000 0.519 266 I N 2.424 122.942 120.570 -0.088 0.000 2.355 266 I HA 0.197 4.367 4.170 0.000 0.000 0.288 266 I C -0.870 175.169 176.117 -0.129 0.000 0.999 266 I CA -0.903 60.333 61.300 -0.107 0.000 1.163 266 I CB 1.268 39.227 38.000 -0.068 0.000 1.316 266 I HN -0.249 nan 8.210 nan 0.000 0.454 267 L N 9.338 130.443 121.223 -0.197 0.000 2.335 267 L HA 0.447 4.787 4.340 0.000 0.000 0.268 267 L C -2.321 174.471 176.870 -0.131 0.000 1.037 267 L CA -1.533 53.179 54.840 -0.213 0.000 0.895 267 L CB 0.657 42.451 42.059 -0.442 0.000 1.266 267 L HN 0.290 nan 8.230 nan 0.000 0.439 268 P HA 0.214 nan 4.420 nan 0.000 0.276 268 P C -0.782 176.508 177.300 -0.016 0.000 1.230 268 P CA -0.259 62.818 63.100 -0.038 0.000 0.776 268 P CB 0.752 32.432 31.700 -0.034 0.000 0.888 269 E N 0.936 121.139 120.200 0.006 0.000 2.185 269 E HA 0.180 4.530 4.350 0.000 0.000 0.261 269 E C -0.660 175.946 176.600 0.010 0.000 0.879 269 E CA -0.673 55.740 56.400 0.022 0.000 0.756 269 E CB 1.300 31.034 29.700 0.057 0.000 1.152 269 E HN 0.400 nan 8.360 nan 0.000 0.416 270 E N 3.002 123.204 120.200 0.005 0.000 2.344 270 E HA 0.249 4.599 4.350 0.000 0.000 0.270 270 E C -0.667 175.935 176.600 0.003 0.000 1.021 270 E CA -0.479 55.921 56.400 -0.000 0.000 0.887 270 E CB 0.642 30.339 29.700 -0.004 0.000 0.997 270 E HN 0.288 nan 8.360 nan 0.000 0.429 271 V N 1.008 120.923 119.914 0.002 0.000 3.160 271 V HA 0.351 4.471 4.120 0.000 0.000 0.310 271 V C 0.722 176.816 176.094 0.001 0.000 1.181 271 V CA -0.727 61.575 62.300 0.003 0.000 1.047 271 V CB 1.830 33.657 31.823 0.007 0.000 1.068 271 V HN 0.792 nan 8.190 nan 0.000 0.441 272 E N 0.309 120.509 120.200 0.000 0.000 2.107 272 E HA -0.007 4.343 4.350 0.000 0.000 0.191 272 E C 0.719 177.318 176.600 -0.002 0.000 0.982 272 E CA 1.026 57.425 56.400 -0.002 0.000 0.809 272 E CB 0.354 30.052 29.700 -0.003 0.000 0.756 272 E HN 0.583 nan 8.360 nan 0.000 0.459 273 R N -0.538 119.962 120.500 0.001 0.000 2.574 273 R HA 0.496 4.836 4.340 0.000 0.000 0.288 273 R C -1.887 174.418 176.300 0.009 0.000 1.004 273 R CA -0.189 55.910 56.100 -0.002 0.000 0.895 273 R CB 1.917 32.211 30.300 -0.010 0.000 1.191 273 R HN -0.013 nan 8.270 nan 0.000 0.444 274 A N 4.533 127.357 122.820 0.008 0.000 2.839 274 A HA 0.311 4.631 4.320 0.000 0.000 0.303 274 A C -1.690 175.906 177.584 0.021 0.000 1.181 274 A CA -0.723 51.334 52.037 0.034 0.000 0.808 274 A CB 0.723 19.743 19.000 0.033 0.000 1.391 274 A HN 0.659 nan 8.150 nan 0.000 0.433 275 N N 2.319 121.009 118.700 -0.017 0.000 2.369 275 N HA 0.277 5.017 4.740 0.000 0.000 0.287 275 N C 0.787 176.211 175.510 -0.143 0.000 1.067 275 N CA -0.405 52.612 53.050 -0.054 0.000 0.888 275 N CB 1.769 40.212 38.487 -0.073 0.000 1.616 275 N HN 0.640 nan 8.380 nan 0.000 0.482 276 I N 1.008 121.562 120.570 -0.028 0.000 2.756 276 I HA -0.109 4.061 4.170 0.000 0.000 0.262 276 I C 1.742 177.791 176.117 -0.115 0.000 1.225 276 I CA 1.116 62.430 61.300 0.023 0.000 1.472 276 I CB -0.187 37.898 38.000 0.141 0.000 1.094 276 I HN 0.406 nan 8.210 nan 0.000 0.454 277 S N 0.820 116.443 115.700 -0.128 0.000 2.447 277 S HA -0.163 4.307 4.470 0.000 0.000 0.233 277 S C 1.418 175.875 174.600 -0.238 0.000 1.006 277 S CA 1.106 59.236 58.200 -0.117 0.000 0.957 277 S CB -0.601 62.535 63.200 -0.106 0.000 0.773 277 S HN 0.499 nan 8.310 nan 0.000 0.507 278 D N 0.982 121.092 120.400 -0.483 0.000 2.264 278 D HA -0.053 4.587 4.640 0.000 0.000 0.208 278 D C 0.492 176.467 176.300 -0.541 0.000 0.966 278 D CA 1.036 54.691 54.000 -0.575 0.000 0.864 278 D CB -0.273 40.059 40.800 -0.779 0.000 0.933 278 D HN 0.677 nan 8.370 nan 0.000 0.499 279 Y N 0.028 120.286 120.300 -0.070 0.000 2.555 279 Y HA 0.381 4.931 4.550 0.000 0.000 0.259 279 Y C 1.454 177.212 175.900 -0.237 0.000 1.179 279 Y CA -0.772 57.255 58.100 -0.122 0.000 1.230 279 Y CB -1.249 37.136 38.460 -0.124 0.000 1.146 279 Y HN -0.162 nan 8.280 nan 0.000 0.526 280 L N 0.000 121.125 121.223 -0.163 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.661 54.840 -0.298 0.000 0.813 280 L CB 0.000 42.165 42.059 0.177 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502