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 2ci5_1_B DATA FIRST_RESID 8 DATA SEQUENCE TFGRATHVVV RALPESLAQQ ALRRTKGDEV DFARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVQLPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEADMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV VDALHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDT AANCIYLNIP SKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSNSELEKV DGLLTCSSVL INK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.788 174.700 0.146 0.000 1.109 8 T CA 0.000 62.173 62.100 0.122 0.000 1.349 8 T CB 0.000 68.914 68.868 0.077 0.000 0.612 9 F N 3.114 123.099 119.950 0.059 0.000 2.578 9 F HA 0.452 4.980 4.527 0.001 0.000 0.376 9 F C 1.371 177.251 175.800 0.133 0.000 1.085 9 F CA 1.505 59.550 58.000 0.074 0.000 1.260 9 F CB 0.233 39.250 39.000 0.028 0.000 1.095 9 F HN 0.976 nan 8.300 nan 0.000 0.573 10 G N 3.769 112.053 108.800 -0.860 0.000 2.176 10 G HA2 -0.318 3.642 3.960 0.001 0.000 0.253 10 G HA3 -0.318 3.642 3.960 0.001 0.000 0.253 10 G C 0.344 175.020 174.900 -0.373 0.000 0.979 10 G CA 0.082 44.775 45.100 -0.678 0.000 0.641 10 G HN 0.850 nan 8.290 nan 0.000 0.530 11 R N 1.168 121.537 120.500 -0.220 0.000 2.537 11 R HA 0.668 5.008 4.340 0.001 0.000 0.280 11 R C 0.237 176.469 176.300 -0.115 0.000 1.058 11 R CA 0.948 56.967 56.100 -0.136 0.000 1.057 11 R CB 0.370 30.637 30.300 -0.056 0.000 0.973 11 R HN 1.272 nan 8.270 nan 0.000 0.438 12 A N 2.195 124.955 122.820 -0.100 0.000 2.572 12 A HA 0.497 4.818 4.320 0.001 0.000 0.295 12 A C 0.077 177.640 177.584 -0.035 0.000 1.072 12 A CA -0.050 51.951 52.037 -0.061 0.000 0.691 12 A CB 1.642 20.590 19.000 -0.087 0.000 1.291 12 A HN 0.875 nan 8.150 nan 0.000 0.404 13 T N -2.276 112.295 114.554 0.030 0.000 2.966 13 T HA 0.386 4.737 4.350 0.001 0.000 0.254 13 T C 0.279 174.930 174.700 -0.083 0.000 0.961 13 T CA 0.601 62.712 62.100 0.019 0.000 0.915 13 T CB -0.209 68.745 68.868 0.143 0.000 1.186 13 T HN 0.684 nan 8.240 nan 0.000 0.505 14 H N -0.315 118.729 119.070 -0.042 0.000 2.865 14 H HA 0.843 5.400 4.556 0.001 0.000 0.372 14 H C -1.427 173.878 175.328 -0.038 0.000 1.173 14 H CA -0.736 55.291 56.048 -0.035 0.000 1.147 14 H CB 2.368 32.117 29.762 -0.021 0.000 1.805 14 H HN 0.181 nan 8.280 nan 0.000 0.553 15 V N 2.068 122.031 119.914 0.082 0.000 2.851 15 V HA 0.514 4.635 4.120 0.001 0.000 0.307 15 V C -1.492 174.634 176.094 0.053 0.000 1.129 15 V CA -0.595 61.728 62.300 0.039 0.000 0.932 15 V CB 2.077 33.886 31.823 -0.024 0.000 1.024 15 V HN 0.565 nan 8.190 nan 0.000 0.426 16 V N 6.724 126.674 119.914 0.060 0.000 2.435 16 V HA 0.797 4.918 4.120 0.001 0.000 0.290 16 V C -0.056 176.090 176.094 0.086 0.000 1.030 16 V CA -0.036 62.303 62.300 0.066 0.000 0.881 16 V CB 1.596 33.455 31.823 0.059 0.000 0.983 16 V HN 1.031 nan 8.190 nan 0.000 0.445 17 V N 2.745 122.716 119.914 0.095 0.000 3.167 17 V HA 0.843 4.963 4.120 0.001 0.000 0.310 17 V C -0.805 175.363 176.094 0.123 0.000 1.207 17 V CA -1.121 61.265 62.300 0.144 0.000 1.059 17 V CB 2.339 34.266 31.823 0.174 0.000 1.079 17 V HN 0.880 nan 8.190 nan 0.000 0.446 18 R N 0.744 121.323 120.500 0.132 0.000 2.604 18 R HA 0.791 5.132 4.340 0.001 0.000 0.281 18 R C -0.305 175.960 176.300 -0.059 0.000 1.020 18 R CA 0.044 56.168 56.100 0.040 0.000 0.899 18 R CB 2.063 32.359 30.300 -0.006 0.000 1.205 18 R HN 1.503 nan 8.270 nan 0.000 0.450 19 A N 3.540 126.319 122.820 -0.069 0.000 2.466 19 A HA 0.279 4.600 4.320 0.001 0.000 0.238 19 A C -0.567 176.865 177.584 -0.254 0.000 1.074 19 A CA -0.197 51.730 52.037 -0.183 0.000 0.774 19 A CB 0.158 19.124 19.000 -0.056 0.000 1.015 19 A HN 0.509 nan 8.150 nan 0.000 0.498 20 L N 3.730 124.758 121.223 -0.326 0.000 2.367 20 L HA 0.346 4.687 4.340 0.001 0.000 0.275 20 L C -1.661 175.251 176.870 0.071 0.000 1.129 20 L CA -0.836 53.900 54.840 -0.174 0.000 0.839 20 L CB 0.544 42.482 42.059 -0.202 0.000 1.133 20 L HN 0.526 nan 8.230 nan 0.000 0.453 21 P HA 0.182 nan 4.420 nan 0.000 0.286 21 P C -0.123 177.149 177.300 -0.047 0.000 1.261 21 P CA -0.555 62.558 63.100 0.023 0.000 0.821 21 P CB 1.322 33.005 31.700 -0.029 0.000 1.013 22 E N 1.027 121.071 120.200 -0.261 0.000 2.160 22 E HA -0.129 4.221 4.350 0.001 0.000 0.195 22 E C 1.719 178.001 176.600 -0.530 0.000 0.991 22 E CA 1.704 57.643 56.400 -0.769 0.000 0.810 22 E CB -0.435 28.965 29.700 -0.499 0.000 0.742 22 E HN 0.561 nan 8.360 nan 0.000 0.466 23 S N 0.939 116.492 115.700 -0.246 0.000 2.507 23 S HA -0.103 4.368 4.470 0.001 0.000 0.235 23 S C 2.035 176.584 174.600 -0.086 0.000 0.988 23 S CA 0.492 58.605 58.200 -0.144 0.000 0.944 23 S CB -0.450 62.700 63.200 -0.082 0.000 0.762 23 S HN 0.245 nan 8.310 nan 0.000 0.526 24 L N 1.425 122.616 121.223 -0.053 0.000 2.042 24 L HA -0.065 4.276 4.340 0.001 0.000 0.210 24 L C 2.721 179.634 176.870 0.073 0.000 1.076 24 L CA 1.495 56.367 54.840 0.053 0.000 0.749 24 L CB -0.899 41.245 42.059 0.141 0.000 0.893 24 L HN 0.366 nan 8.230 nan 0.000 0.432 25 A N -0.609 122.243 122.820 0.052 0.000 1.884 25 A HA -0.325 3.996 4.320 0.001 0.000 0.219 25 A C 2.177 179.783 177.584 0.037 0.000 1.197 25 A CA 2.440 54.523 52.037 0.076 0.000 0.637 25 A CB -0.624 18.390 19.000 0.024 0.000 0.827 25 A HN 0.704 nan 8.150 nan 0.000 0.450 26 Q N -2.033 117.763 119.800 -0.006 0.000 2.373 26 Q HA 0.056 4.396 4.340 0.001 0.000 0.210 26 Q C 1.817 177.821 176.000 0.006 0.000 0.913 26 Q CA 0.693 56.495 55.803 -0.001 0.000 0.911 26 Q CB 0.312 29.037 28.738 -0.021 0.000 1.040 26 Q HN 0.795 nan 8.270 nan 0.000 0.521 27 Q N -0.262 119.541 119.800 0.004 0.000 2.317 27 Q HA 0.276 4.616 4.340 0.001 0.000 0.220 27 Q C 0.076 176.096 176.000 0.034 0.000 0.873 27 Q CA -0.221 55.588 55.803 0.011 0.000 0.936 27 Q CB 0.921 29.656 28.738 -0.004 0.000 1.105 27 Q HN 0.099 nan 8.270 nan 0.000 0.520 28 A N 1.270 124.124 122.820 0.058 0.000 2.462 28 A HA 0.224 4.544 4.320 0.001 0.000 0.243 28 A C -0.026 177.604 177.584 0.076 0.000 1.076 28 A CA -0.269 51.825 52.037 0.095 0.000 0.773 28 A CB 0.107 19.205 19.000 0.163 0.000 1.010 28 A HN 0.309 nan 8.150 nan 0.000 0.493 29 L N 2.452 123.718 121.223 0.072 0.000 2.485 29 L HA 0.352 4.693 4.340 0.001 0.000 0.275 29 L C 0.976 177.859 176.870 0.021 0.000 1.207 29 L CA 0.422 55.285 54.840 0.037 0.000 0.855 29 L CB 0.126 42.202 42.059 0.028 0.000 1.114 29 L HN 0.926 nan 8.230 nan 0.000 0.485 30 R N 2.218 122.720 120.500 0.004 0.000 2.561 30 R HA 0.391 4.731 4.340 0.001 0.000 0.266 30 R C -0.282 176.008 176.300 -0.015 0.000 1.091 30 R CA -0.989 55.105 56.100 -0.010 0.000 0.927 30 R CB 1.221 31.528 30.300 0.011 0.000 1.240 30 R HN 0.368 nan 8.270 nan 0.000 0.449 31 R N 0.724 121.207 120.500 -0.029 0.000 2.119 31 R HA 0.073 4.414 4.340 0.001 0.000 0.222 31 R C 0.034 176.328 176.300 -0.009 0.000 1.088 31 R CA 1.016 57.102 56.100 -0.024 0.000 0.984 31 R CB 0.049 30.328 30.300 -0.035 0.000 0.884 31 R HN 0.633 nan 8.270 nan 0.000 0.447 32 T N 2.554 117.105 114.554 -0.003 0.000 2.771 32 T HA 0.238 4.588 4.350 0.001 0.000 0.281 32 T C 0.082 174.788 174.700 0.010 0.000 0.982 32 T CA -0.617 61.487 62.100 0.006 0.000 0.978 32 T CB 1.766 70.641 68.868 0.012 0.000 0.930 32 T HN -0.217 nan 8.240 nan 0.000 0.447 33 K N 3.321 123.726 120.400 0.010 0.000 2.518 33 K HA 0.350 4.670 4.320 0.001 0.000 0.244 33 K C 0.814 177.422 176.600 0.014 0.000 1.232 33 K CA -0.311 55.983 56.287 0.012 0.000 1.189 33 K CB 0.418 32.924 32.500 0.009 0.000 1.737 33 K HN 0.763 nan 8.250 nan 0.000 0.333 34 G N 0.532 109.342 108.800 0.017 0.000 2.849 34 G HA2 0.116 4.076 3.960 0.001 0.000 0.174 34 G HA3 0.116 4.076 3.960 0.001 0.000 0.174 34 G C -0.659 174.252 174.900 0.018 0.000 1.370 34 G CA -0.582 44.528 45.100 0.017 0.000 1.040 34 G HN 0.289 nan 8.290 nan 0.000 0.582 35 D N 1.080 121.490 120.400 0.018 0.000 2.506 35 D HA 0.210 4.851 4.640 0.001 0.000 0.234 35 D C 0.910 177.225 176.300 0.024 0.000 1.143 35 D CA 0.510 54.521 54.000 0.018 0.000 0.871 35 D CB 0.555 41.364 40.800 0.015 0.000 1.190 35 D HN 0.504 nan 8.370 nan 0.000 0.459 36 E N 0.227 120.442 120.200 0.025 0.000 2.404 36 E HA 0.152 4.502 4.350 0.001 0.000 0.261 36 E C -0.570 176.056 176.600 0.044 0.000 1.074 36 E CA -0.787 55.633 56.400 0.033 0.000 0.917 36 E CB 0.614 30.331 29.700 0.029 0.000 0.965 36 E HN 0.060 nan 8.360 nan 0.000 0.433 37 V N 2.235 122.185 119.914 0.061 0.000 2.572 37 V HA -0.029 4.092 4.120 0.001 0.000 0.291 37 V C 0.215 176.365 176.094 0.092 0.000 1.039 37 V CA -0.013 62.336 62.300 0.081 0.000 1.055 37 V CB 0.989 32.883 31.823 0.118 0.000 0.969 37 V HN 0.732 nan 8.190 nan 0.000 0.482 38 D N 3.829 124.272 120.400 0.072 0.000 2.441 38 D HA 0.081 4.721 4.640 0.001 0.000 0.221 38 D C 0.606 176.958 176.300 0.086 0.000 1.156 38 D CA -0.404 53.639 54.000 0.071 0.000 0.896 38 D CB 0.568 41.387 40.800 0.032 0.000 1.028 38 D HN 0.393 nan 8.370 nan 0.000 0.509 39 F N 4.017 123.965 119.950 -0.004 0.000 2.126 39 F HA -0.156 4.372 4.527 0.001 0.000 0.299 39 F C 2.090 177.884 175.800 -0.011 0.000 1.096 39 F CA 1.795 59.788 58.000 -0.011 0.000 1.255 39 F CB -0.125 38.866 39.000 -0.016 0.000 0.997 39 F HN 0.468 nan 8.300 nan 0.000 0.479 40 A N 0.225 123.045 122.820 0.002 0.000 1.908 40 A HA -0.242 4.079 4.320 0.001 0.000 0.218 40 A C 2.382 179.882 177.584 -0.141 0.000 1.181 40 A CA 1.866 53.854 52.037 -0.081 0.000 0.627 40 A CB -0.870 18.139 19.000 0.015 0.000 0.818 40 A HN 0.461 nan 8.150 nan 0.000 0.445 41 R N -0.553 119.893 120.500 -0.089 0.000 2.075 41 R HA -0.062 4.279 4.340 0.001 0.000 0.232 41 R C 2.312 178.543 176.300 -0.114 0.000 1.126 41 R CA 1.322 57.377 56.100 -0.076 0.000 0.963 41 R CB -0.382 29.896 30.300 -0.036 0.000 0.858 41 R HN 0.449 nan 8.270 nan 0.000 0.435 42 A N 1.009 123.727 122.820 -0.170 0.000 1.902 42 A HA -0.189 4.131 4.320 0.001 0.000 0.217 42 A C 1.887 179.325 177.584 -0.244 0.000 1.181 42 A CA 1.603 53.527 52.037 -0.188 0.000 0.623 42 A CB -0.443 18.430 19.000 -0.212 0.000 0.818 42 A HN 0.484 nan 8.150 nan 0.000 0.443 43 E N -0.529 119.425 120.200 -0.411 0.000 2.085 43 E HA -0.204 4.146 4.350 0.001 0.000 0.194 43 E C 2.354 178.886 176.600 -0.112 0.000 0.994 43 E CA 1.159 57.365 56.400 -0.323 0.000 0.801 43 E CB -0.188 29.271 29.700 -0.402 0.000 0.743 43 E HN 0.533 nan 8.360 nan 0.000 0.453 44 R N 0.623 121.062 120.500 -0.102 0.000 2.081 44 R HA -0.139 4.202 4.340 0.001 0.000 0.235 44 R C 2.417 178.706 176.300 -0.019 0.000 1.131 44 R CA 1.237 57.310 56.100 -0.045 0.000 0.960 44 R CB -0.200 30.074 30.300 -0.043 0.000 0.856 44 R HN 0.284 nan 8.270 nan 0.000 0.436 45 Q N -0.718 119.067 119.800 -0.025 0.000 2.124 45 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 45 Q C 1.956 177.972 176.000 0.026 0.000 0.977 45 Q CA 1.659 57.460 55.803 -0.003 0.000 0.850 45 Q CB -0.225 28.503 28.738 -0.015 0.000 0.901 45 Q HN 0.500 nan 8.270 nan 0.000 0.429 46 H N 0.796 119.815 119.070 -0.085 0.000 2.357 46 H HA -0.076 4.481 4.556 0.001 0.000 0.301 46 H C 1.947 177.289 175.328 0.024 0.000 1.082 46 H CA 1.716 57.719 56.048 -0.075 0.000 1.342 46 H CB 0.234 29.913 29.762 -0.139 0.000 1.389 46 H HN 0.181 nan 8.280 nan 0.000 0.511 47 Q N -0.096 119.726 119.800 0.037 0.000 2.084 47 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 47 Q C 2.434 178.417 176.000 -0.028 0.000 0.978 47 Q CA 1.588 57.389 55.803 -0.005 0.000 0.844 47 Q CB 0.018 28.766 28.738 0.016 0.000 0.898 47 Q HN 0.491 nan 8.270 nan 0.000 0.426 48 L N -0.738 120.482 121.223 -0.005 0.000 2.056 48 L HA -0.196 4.144 4.340 0.001 0.000 0.207 48 L C 2.347 179.222 176.870 0.007 0.000 1.078 48 L CA 1.193 56.030 54.840 -0.005 0.000 0.749 48 L CB -0.497 41.563 42.059 0.001 0.000 0.901 48 L HN 0.285 nan 8.230 nan 0.000 0.433 49 Y N 0.355 120.575 120.300 -0.134 0.000 2.128 49 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 49 Y C 2.413 178.207 175.900 -0.176 0.000 1.154 49 Y CA 1.833 59.844 58.100 -0.148 0.000 1.149 49 Y CB -0.255 38.111 38.460 -0.158 0.000 0.976 49 Y HN -0.166 nan 8.280 nan 0.000 0.505 50 V N 0.308 120.181 119.914 -0.067 0.000 2.407 50 V HA -0.256 3.864 4.120 0.001 0.000 0.248 50 V C 2.593 178.604 176.094 -0.138 0.000 1.055 50 V CA 1.841 64.050 62.300 -0.151 0.000 1.049 50 V CB -1.515 30.218 31.823 -0.150 0.000 0.662 50 V HN 0.670 nan 8.190 nan 0.000 0.455 51 G N -0.250 108.490 108.800 -0.099 0.000 2.418 51 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 51 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 51 G C 1.678 176.515 174.900 -0.105 0.000 1.158 51 G CA 1.212 46.262 45.100 -0.084 0.000 0.771 51 G HN 0.377 nan 8.290 nan 0.000 0.545 52 V N 0.910 120.746 119.914 -0.130 0.000 2.295 52 V HA -0.140 3.981 4.120 0.001 0.000 0.246 52 V C 2.942 178.931 176.094 -0.176 0.000 1.049 52 V CA 1.620 63.832 62.300 -0.146 0.000 1.024 52 V CB -0.439 31.283 31.823 -0.168 0.000 0.648 52 V HN 0.350 nan 8.190 nan 0.000 0.447 53 L N -0.059 121.019 121.223 -0.242 0.000 2.046 53 L HA -0.062 4.278 4.340 0.001 0.000 0.208 53 L C 2.499 179.271 176.870 -0.164 0.000 1.077 53 L CA 1.843 56.543 54.840 -0.234 0.000 0.747 53 L CB -0.994 40.880 42.059 -0.308 0.000 0.896 53 L HN 0.471 nan 8.230 nan 0.000 0.432 54 G N -1.438 107.278 108.800 -0.140 0.000 2.471 54 G HA2 -0.114 3.846 3.960 0.001 0.000 0.211 54 G HA3 -0.114 3.846 3.960 0.001 0.000 0.211 54 G C 1.673 176.517 174.900 -0.093 0.000 1.194 54 G CA 0.592 45.626 45.100 -0.109 0.000 0.816 54 G HN 0.269 nan 8.290 nan 0.000 0.545 55 S N 0.237 115.887 115.700 -0.082 0.000 2.345 55 S HA -0.020 4.451 4.470 0.001 0.000 0.219 55 S C 2.135 176.695 174.600 -0.066 0.000 1.031 55 S CA 1.377 59.537 58.200 -0.067 0.000 0.984 55 S CB -0.191 62.975 63.200 -0.056 0.000 0.874 55 S HN 0.390 nan 8.310 nan 0.000 0.451 56 K N 0.871 121.227 120.400 -0.073 0.000 2.057 56 K HA 0.084 4.405 4.320 0.001 0.000 0.206 56 K C 1.615 178.172 176.600 -0.072 0.000 1.050 56 K CA 0.974 57.221 56.287 -0.067 0.000 0.935 56 K CB -0.111 32.347 32.500 -0.070 0.000 0.715 56 K HN 0.267 nan 8.250 nan 0.000 0.439 57 L N -0.651 120.517 121.223 -0.091 0.000 2.585 57 L HA 0.213 4.553 4.340 0.001 0.000 0.226 57 L C 1.042 177.856 176.870 -0.093 0.000 1.113 57 L CA 0.380 55.164 54.840 -0.094 0.000 0.876 57 L CB 0.456 42.445 42.059 -0.117 0.000 1.072 57 L HN 0.550 nan 8.230 nan 0.000 0.468 58 G N 0.880 109.625 108.800 -0.092 0.000 2.148 58 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 58 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 58 G C 0.275 175.105 174.900 -0.117 0.000 0.981 58 G CA -0.048 44.996 45.100 -0.093 0.000 0.670 58 G HN 0.228 nan 8.290 nan 0.000 0.528 59 L N -0.049 121.095 121.223 -0.130 0.000 2.452 59 L HA 0.319 4.660 4.340 0.001 0.000 0.267 59 L C 1.124 177.884 176.870 -0.183 0.000 1.188 59 L CA -0.328 54.417 54.840 -0.160 0.000 0.821 59 L CB 0.524 42.500 42.059 -0.139 0.000 1.102 59 L HN 0.207 nan 8.230 nan 0.000 0.470 60 Q N 1.490 121.115 119.800 -0.293 0.000 2.295 60 Q HA 0.294 4.635 4.340 0.001 0.000 0.259 60 Q C -0.954 174.960 176.000 -0.142 0.000 0.976 60 Q CA -0.408 55.228 55.803 -0.277 0.000 0.923 60 Q CB 1.698 30.112 28.738 -0.539 0.000 1.185 60 Q HN 0.351 nan 8.270 nan 0.000 0.410 61 V N 3.702 123.572 119.914 -0.073 0.000 2.407 61 V HA 0.235 4.355 4.120 0.001 0.000 0.278 61 V C -0.067 176.035 176.094 0.013 0.000 1.037 61 V CA -0.660 61.625 62.300 -0.026 0.000 0.900 61 V CB 1.660 33.461 31.823 -0.036 0.000 0.983 61 V HN 0.477 nan 8.190 nan 0.000 0.459 62 V N 5.402 125.340 119.914 0.040 0.000 2.311 62 V HA 0.316 4.436 4.120 0.001 0.000 0.275 62 V C 0.079 176.201 176.094 0.047 0.000 1.022 62 V CA -0.439 61.890 62.300 0.049 0.000 0.830 62 V CB 1.231 33.092 31.823 0.063 0.000 1.012 62 V HN 0.832 nan 8.190 nan 0.000 0.452 63 Q N 5.065 124.891 119.800 0.043 0.000 2.390 63 Q HA 0.465 4.805 4.340 0.001 0.000 0.249 63 Q C -0.705 175.322 176.000 0.046 0.000 0.996 63 Q CA -0.308 55.528 55.803 0.055 0.000 0.899 63 Q CB 1.821 30.591 28.738 0.055 0.000 1.216 63 Q HN 0.632 nan 8.270 nan 0.000 0.465 64 L N 5.517 126.768 121.223 0.047 0.000 2.397 64 L HA 0.342 4.683 4.340 0.001 0.000 0.271 64 L C -1.819 175.064 176.870 0.021 0.000 1.148 64 L CA -1.688 53.170 54.840 0.030 0.000 0.825 64 L CB 0.374 42.449 42.059 0.027 0.000 1.117 64 L HN 0.303 nan 8.230 nan 0.000 0.456 65 P HA 0.159 nan 4.420 nan 0.000 0.277 65 P C -0.850 176.446 177.300 -0.006 0.000 1.240 65 P CA -0.493 62.610 63.100 0.006 0.000 0.798 65 P CB 1.156 32.861 31.700 0.007 0.000 0.979 66 A N 1.850 124.663 122.820 -0.013 0.000 2.386 66 A HA 0.232 4.553 4.320 0.001 0.000 0.248 66 A C 0.194 177.769 177.584 -0.016 0.000 1.082 66 A CA 0.120 52.143 52.037 -0.023 0.000 0.789 66 A CB -0.245 18.744 19.000 -0.018 0.000 1.025 66 A HN 0.577 nan 8.150 nan 0.000 0.490 67 D N 0.979 121.367 120.400 -0.020 0.000 2.469 67 D HA 0.195 4.835 4.640 0.001 0.000 0.251 67 D C 0.500 176.788 176.300 -0.020 0.000 1.173 67 D CA -0.416 53.575 54.000 -0.015 0.000 0.882 67 D CB 0.888 41.683 40.800 -0.010 0.000 1.129 67 D HN 0.447 nan 8.370 nan 0.000 0.549 68 E N 1.283 121.468 120.200 -0.025 0.000 2.273 68 E HA -0.150 4.201 4.350 0.001 0.000 0.198 68 E C 1.578 178.161 176.600 -0.028 0.000 1.002 68 E CA 0.817 57.196 56.400 -0.035 0.000 0.828 68 E CB 0.004 29.679 29.700 -0.042 0.000 0.747 68 E HN 0.552 nan 8.360 nan 0.000 0.491 69 S N -0.378 115.312 115.700 -0.018 0.000 2.562 69 S HA 0.021 4.492 4.470 0.001 0.000 0.221 69 S C 1.006 175.604 174.600 -0.004 0.000 0.975 69 S CA 0.006 58.200 58.200 -0.011 0.000 0.918 69 S CB -0.052 63.143 63.200 -0.008 0.000 0.772 69 S HN 0.097 nan 8.310 nan 0.000 0.531 70 L N 1.441 122.662 121.223 -0.005 0.000 2.445 70 L HA 0.413 4.753 4.340 0.001 0.000 0.252 70 L C -2.297 174.574 176.870 0.002 0.000 1.105 70 L CA -1.974 52.869 54.840 0.005 0.000 0.943 70 L CB 1.620 43.683 42.059 0.006 0.000 1.277 70 L HN -0.026 nan 8.230 nan 0.000 0.465 71 P HA -0.153 nan 4.420 nan 0.000 0.220 71 P C 0.515 177.835 177.300 0.033 0.000 1.144 71 P CA 1.261 64.369 63.100 0.013 0.000 0.800 71 P CB 0.251 31.964 31.700 0.023 0.000 0.772 72 D N -1.899 118.539 120.400 0.062 0.000 2.402 72 D HA 0.018 4.658 4.640 0.001 0.000 0.216 72 D C 1.309 177.628 176.300 0.032 0.000 1.128 72 D CA 0.117 54.195 54.000 0.130 0.000 0.833 72 D CB -0.231 40.723 40.800 0.257 0.000 0.971 72 D HN 0.271 nan 8.370 nan 0.000 0.503 73 C N -1.046 118.233 119.300 -0.037 0.000 2.409 73 C HA -0.048 4.413 4.460 0.001 0.000 0.284 73 C C 2.486 177.393 174.990 -0.138 0.000 1.354 73 C CA -0.116 58.871 59.018 -0.051 0.000 1.787 73 C CB -1.481 26.235 27.740 -0.041 0.000 1.900 73 C HN 0.182 nan 8.230 nan 0.000 0.520 74 V N 0.424 120.134 119.914 -0.341 0.000 2.594 74 V HA 0.031 4.152 4.120 0.001 0.000 0.253 74 V C 1.116 176.960 176.094 -0.417 0.000 1.069 74 V CA 1.208 63.220 62.300 -0.480 0.000 1.082 74 V CB -0.723 30.636 31.823 -0.774 0.000 0.680 74 V HN 0.628 nan 8.190 nan 0.000 0.469 75 F N 0.917 120.880 119.950 0.021 0.000 2.640 75 F HA 0.231 4.758 4.527 0.001 0.000 0.354 75 F C 1.546 177.371 175.800 0.042 0.000 1.213 75 F CA 0.056 58.077 58.000 0.035 0.000 1.314 75 F CB 0.051 39.078 39.000 0.045 0.000 1.679 75 F HN 0.128 nan 8.300 nan 0.000 0.622 76 V N -1.568 118.435 119.914 0.149 0.000 2.568 76 V HA -0.275 3.845 4.120 0.001 0.000 0.253 76 V C 2.023 178.182 176.094 0.110 0.000 1.072 76 V CA 2.137 64.504 62.300 0.111 0.000 1.084 76 V CB -0.650 31.227 31.823 0.090 0.000 0.676 76 V HN 0.686 nan 8.190 nan 0.000 0.469 77 E N 0.820 121.098 120.200 0.129 0.000 2.130 77 E HA -0.300 4.051 4.350 0.001 0.000 0.196 77 E C 1.751 178.377 176.600 0.043 0.000 0.998 77 E CA 1.802 58.251 56.400 0.083 0.000 0.806 77 E CB -0.238 29.508 29.700 0.077 0.000 0.738 77 E HN 0.699 nan 8.360 nan 0.000 0.459 78 D N -0.003 120.430 120.400 0.055 0.000 2.312 78 D HA -0.101 4.540 4.640 0.001 0.000 0.211 78 D C 1.602 177.924 176.300 0.036 0.000 0.964 78 D CA 0.478 54.487 54.000 0.015 0.000 0.877 78 D CB 0.444 41.278 40.800 0.057 0.000 0.924 78 D HN 0.144 nan 8.370 nan 0.000 0.515 79 V N -0.575 119.371 119.914 0.054 0.000 3.650 79 V HA 0.425 4.546 4.120 0.001 0.000 0.271 79 V C 0.064 176.182 176.094 0.040 0.000 1.281 79 V CA 0.601 62.929 62.300 0.047 0.000 1.120 79 V CB -0.061 31.793 31.823 0.051 0.000 0.856 79 V HN 0.125 nan 8.190 nan 0.000 0.443 80 A N -0.840 122.006 122.820 0.043 0.000 2.577 80 A HA 0.697 5.017 4.320 0.001 0.000 0.297 80 A C -1.504 176.114 177.584 0.057 0.000 1.060 80 A CA -0.356 51.710 52.037 0.049 0.000 0.697 80 A CB 1.963 20.991 19.000 0.046 0.000 1.281 80 A HN 0.118 nan 8.150 nan 0.000 0.402 81 V N 2.166 122.131 119.914 0.085 0.000 2.444 81 V HA 0.525 4.645 4.120 0.001 0.000 0.294 81 V C -0.447 175.711 176.094 0.107 0.000 1.022 81 V CA -0.539 61.815 62.300 0.090 0.000 0.850 81 V CB 1.509 33.411 31.823 0.131 0.000 0.992 81 V HN 0.727 nan 8.190 nan 0.000 0.426 82 V N 4.126 124.042 119.914 0.003 0.000 2.398 82 V HA 0.480 4.601 4.120 0.001 0.000 0.286 82 V C -0.236 175.720 176.094 -0.231 0.000 1.026 82 V CA -0.428 61.855 62.300 -0.029 0.000 0.868 82 V CB 1.651 33.466 31.823 -0.014 0.000 0.982 82 V HN 0.985 nan 8.190 nan 0.000 0.443 83 C N 5.380 124.512 119.300 -0.280 0.000 2.442 83 C HA 0.610 5.071 4.460 0.001 0.000 0.335 83 C C 0.541 175.440 174.990 -0.152 0.000 1.134 83 C CA -0.181 58.527 59.018 -0.518 0.000 1.344 83 C CB -0.842 26.235 27.740 -1.104 0.000 1.956 83 C HN 1.126 nan 8.230 nan 0.000 0.438 84 E N 2.327 122.471 120.200 -0.094 0.000 3.130 84 E HA -0.312 4.038 4.350 0.001 0.000 0.381 84 E C 0.103 176.722 176.600 0.031 0.000 1.488 84 E CA 1.890 58.303 56.400 0.021 0.000 1.362 84 E CB -0.722 29.033 29.700 0.091 0.000 1.656 84 E HN 0.817 nan 8.360 nan 0.000 0.504 85 E N 0.521 120.759 120.200 0.062 0.000 2.476 85 E HA 0.222 4.572 4.350 0.001 0.000 0.196 85 E C -0.689 175.951 176.600 0.067 0.000 1.029 85 E CA 0.312 56.742 56.400 0.049 0.000 0.896 85 E CB 1.016 30.742 29.700 0.043 0.000 1.012 85 E HN 0.122 nan 8.360 nan 0.000 0.475 86 T N 0.708 115.336 114.554 0.123 0.000 2.829 86 T HA 0.734 5.085 4.350 0.001 0.000 0.280 86 T C -0.673 174.152 174.700 0.209 0.000 0.999 86 T CA -0.740 61.456 62.100 0.160 0.000 0.983 86 T CB 1.629 70.627 68.868 0.217 0.000 0.968 86 T HN 0.047 nan 8.240 nan 0.000 0.446 87 A N 2.904 125.797 122.820 0.121 0.000 2.330 87 A HA 0.736 5.057 4.320 0.001 0.000 0.313 87 A C -0.937 176.691 177.584 0.073 0.000 1.124 87 A CA -0.690 51.421 52.037 0.123 0.000 0.774 87 A CB 0.779 19.815 19.000 0.060 0.000 1.198 87 A HN 0.699 nan 8.150 nan 0.000 0.465 88 L N 4.563 125.857 121.223 0.118 0.000 2.257 88 L HA 0.478 4.819 4.340 0.001 0.000 0.290 88 L C -0.753 176.133 176.870 0.026 0.000 1.044 88 L CA -0.408 54.438 54.840 0.009 0.000 0.810 88 L CB 0.467 42.524 42.059 -0.004 0.000 1.193 88 L HN 0.535 nan 8.230 nan 0.000 0.425 89 I N 4.854 125.424 120.570 -0.001 0.000 2.352 89 I HA 0.198 4.368 4.170 0.001 0.000 0.290 89 I C 1.020 177.138 176.117 0.002 0.000 1.036 89 I CA -0.044 61.260 61.300 0.008 0.000 1.336 89 I CB 0.789 38.790 38.000 0.002 0.000 1.407 89 I HN 0.748 nan 8.210 nan 0.000 0.497 90 T N 4.398 118.960 114.554 0.013 0.000 2.788 90 T HA 0.418 4.769 4.350 0.001 0.000 0.280 90 T C 0.260 174.967 174.700 0.012 0.000 0.984 90 T CA -0.788 61.319 62.100 0.011 0.000 0.972 90 T CB 1.422 70.302 68.868 0.019 0.000 1.039 90 T HN 0.618 nan 8.240 nan 0.000 0.530 91 R N 1.322 121.830 120.500 0.012 0.000 2.363 91 R HA 0.381 4.722 4.340 0.001 0.000 0.297 91 R C -2.856 173.460 176.300 0.026 0.000 1.208 91 R CA -2.159 53.951 56.100 0.016 0.000 1.121 91 R CB 0.585 30.890 30.300 0.009 0.000 1.124 91 R HN 0.440 nan 8.270 nan 0.000 0.561 92 P HA -0.035 nan 4.420 nan 0.000 0.264 92 P C 0.579 177.908 177.300 0.049 0.000 1.179 92 P CA 0.444 63.574 63.100 0.051 0.000 0.763 92 P CB 0.993 32.729 31.700 0.059 0.000 0.806 93 G N 2.790 111.627 108.800 0.062 0.000 2.422 93 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 93 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 93 G C 0.488 175.414 174.900 0.044 0.000 1.146 93 G CA 0.643 45.774 45.100 0.052 0.000 0.769 93 G HN 0.734 nan 8.290 nan 0.000 0.547 94 A N 0.694 123.544 122.820 0.050 0.000 2.354 94 A HA 0.594 4.915 4.320 0.001 0.000 0.281 94 A C -0.917 176.689 177.584 0.037 0.000 1.174 94 A CA -1.081 50.980 52.037 0.040 0.000 0.828 94 A CB 1.077 20.104 19.000 0.045 0.000 1.099 94 A HN 0.095 nan 8.150 nan 0.000 0.516 95 P HA -0.187 nan 4.420 nan 0.000 0.216 95 P C 1.632 178.948 177.300 0.025 0.000 1.150 95 P CA 1.965 65.079 63.100 0.024 0.000 0.837 95 P CB 0.127 31.838 31.700 0.018 0.000 0.786 96 S N -1.062 114.655 115.700 0.028 0.000 2.507 96 S HA -0.063 4.408 4.470 0.001 0.000 0.235 96 S C 1.643 176.265 174.600 0.036 0.000 0.988 96 S CA 0.671 58.888 58.200 0.028 0.000 0.944 96 S CB -0.732 62.485 63.200 0.029 0.000 0.762 96 S HN 0.188 nan 8.310 nan 0.000 0.526 97 R N 0.041 120.567 120.500 0.044 0.000 2.365 97 R HA 0.318 4.658 4.340 0.001 0.000 0.223 97 R C 1.831 178.157 176.300 0.044 0.000 0.899 97 R CA -0.411 55.721 56.100 0.054 0.000 1.059 97 R CB 0.067 30.413 30.300 0.077 0.000 1.086 97 R HN 0.247 nan 8.270 nan 0.000 0.522 98 R N 1.385 121.905 120.500 0.035 0.000 2.096 98 R HA -0.110 4.231 4.340 0.001 0.000 0.240 98 R C 1.474 177.788 176.300 0.024 0.000 1.139 98 R CA 1.198 57.315 56.100 0.028 0.000 0.952 98 R CB -0.207 30.106 30.300 0.021 0.000 0.854 98 R HN 0.037 nan 8.270 nan 0.000 0.436 99 K N 1.241 121.654 120.400 0.021 0.000 2.515 99 K HA -0.085 4.235 4.320 0.001 0.000 0.196 99 K C 1.699 178.310 176.600 0.018 0.000 1.038 99 K CA 0.653 56.950 56.287 0.016 0.000 0.967 99 K CB -0.059 32.449 32.500 0.012 0.000 0.780 99 K HN 0.426 nan 8.250 nan 0.000 0.483 100 E N 0.479 120.694 120.200 0.025 0.000 2.338 100 E HA -0.092 4.259 4.350 0.001 0.000 0.197 100 E C 1.804 178.420 176.600 0.026 0.000 1.007 100 E CA 0.661 57.077 56.400 0.027 0.000 0.849 100 E CB -0.008 29.717 29.700 0.040 0.000 0.774 100 E HN 0.275 nan 8.360 nan 0.000 0.506 101 A N 1.647 124.482 122.820 0.025 0.000 1.972 101 A HA -0.222 4.099 4.320 0.001 0.000 0.219 101 A C 1.548 179.142 177.584 0.016 0.000 1.169 101 A CA 1.503 53.552 52.037 0.021 0.000 0.635 101 A CB -0.232 18.778 19.000 0.018 0.000 0.810 101 A HN 0.106 nan 8.150 nan 0.000 0.446 102 D N -0.431 119.977 120.400 0.013 0.000 2.103 102 D HA -0.230 4.410 4.640 0.001 0.000 0.190 102 D C 1.886 178.192 176.300 0.010 0.000 0.997 102 D CA 1.871 55.877 54.000 0.010 0.000 0.833 102 D CB -0.470 40.335 40.800 0.008 0.000 0.961 102 D HN 0.507 nan 8.370 nan 0.000 0.447 103 M N -0.497 119.110 119.600 0.012 0.000 2.229 103 M HA -0.122 4.358 4.480 0.001 0.000 0.264 103 M C 1.985 178.295 176.300 0.016 0.000 1.063 103 M CA 0.881 56.189 55.300 0.013 0.000 1.114 103 M CB 0.087 32.695 32.600 0.012 0.000 1.387 103 M HN -0.045 nan 8.290 nan 0.000 0.420 104 M N 0.522 120.134 119.600 0.019 0.000 2.132 104 M HA -0.174 4.306 4.480 0.001 0.000 0.263 104 M C 1.926 178.237 176.300 0.018 0.000 1.065 104 M CA 1.874 57.188 55.300 0.023 0.000 1.122 104 M CB -0.492 32.126 32.600 0.029 0.000 1.365 104 M HN 0.150 nan 8.290 nan 0.000 0.411 105 K N -0.281 120.127 120.400 0.014 0.000 2.057 105 K HA -0.249 4.071 4.320 0.001 0.000 0.207 105 K C 2.077 178.681 176.600 0.006 0.000 1.049 105 K CA 1.959 58.251 56.287 0.009 0.000 0.931 105 K CB -0.350 32.153 32.500 0.005 0.000 0.714 105 K HN 0.612 nan 8.250 nan 0.000 0.440 106 E N -0.074 120.130 120.200 0.007 0.000 2.077 106 E HA -0.214 4.137 4.350 0.001 0.000 0.193 106 E C 1.792 178.395 176.600 0.006 0.000 0.989 106 E CA 1.143 57.546 56.400 0.005 0.000 0.800 106 E CB -0.174 29.530 29.700 0.006 0.000 0.746 106 E HN 0.429 nan 8.360 nan 0.000 0.452 107 A N 1.102 123.928 122.820 0.010 0.000 1.902 107 A HA -0.149 4.172 4.320 0.001 0.000 0.217 107 A C 2.222 179.809 177.584 0.005 0.000 1.181 107 A CA 1.308 53.353 52.037 0.012 0.000 0.623 107 A CB -0.641 18.371 19.000 0.021 0.000 0.818 107 A HN 0.334 nan 8.150 nan 0.000 0.443 108 L N -1.022 120.204 121.223 0.005 0.000 2.217 108 L HA -0.129 4.212 4.340 0.001 0.000 0.211 108 L C 2.475 179.339 176.870 -0.011 0.000 1.107 108 L CA 1.129 55.967 54.840 -0.003 0.000 0.783 108 L CB -0.554 41.508 42.059 0.006 0.000 0.919 108 L HN 0.462 nan 8.230 nan 0.000 0.442 109 E N 0.556 120.752 120.200 -0.006 0.000 2.077 109 E HA -0.222 4.129 4.350 0.001 0.000 0.193 109 E C 2.073 178.665 176.600 -0.014 0.000 0.989 109 E CA 1.132 57.527 56.400 -0.009 0.000 0.800 109 E CB 0.048 29.744 29.700 -0.006 0.000 0.746 109 E HN 0.401 nan 8.360 nan 0.000 0.452 110 K N 0.345 120.738 120.400 -0.012 0.000 2.283 110 K HA -0.043 4.277 4.320 0.001 0.000 0.202 110 K C 1.692 178.274 176.600 -0.031 0.000 1.048 110 K CA 0.582 56.861 56.287 -0.014 0.000 0.948 110 K CB 0.086 32.584 32.500 -0.003 0.000 0.742 110 K HN 0.141 nan 8.250 nan 0.000 0.458 111 L N 0.891 122.086 121.223 -0.047 0.000 2.612 111 L HA 0.001 4.341 4.340 0.001 0.000 0.230 111 L C -0.018 176.794 176.870 -0.096 0.000 1.140 111 L CA 0.299 55.078 54.840 -0.102 0.000 0.896 111 L CB -0.281 41.705 42.059 -0.122 0.000 1.065 111 L HN 0.270 nan 8.230 nan 0.000 0.447 112 Q N -0.372 119.395 119.800 -0.054 0.000 2.502 112 Q HA -0.193 4.148 4.340 0.001 0.000 0.273 112 Q C -0.294 175.687 176.000 -0.033 0.000 1.127 112 Q CA 0.412 56.191 55.803 -0.040 0.000 0.952 112 Q CB -1.860 26.853 28.738 -0.043 0.000 1.333 112 Q HN 0.464 nan 8.270 nan 0.000 0.494 113 L N 0.691 121.897 121.223 -0.028 0.000 2.421 113 L HA 0.321 4.661 4.340 0.001 0.000 0.263 113 L C 0.846 177.715 176.870 -0.002 0.000 1.122 113 L CA -0.775 54.058 54.840 -0.012 0.000 0.804 113 L CB 0.532 42.588 42.059 -0.005 0.000 1.150 113 L HN 0.079 nan 8.230 nan 0.000 0.457 114 N N 2.597 121.301 118.700 0.008 0.000 2.470 114 N HA 0.267 5.007 4.740 0.001 0.000 0.268 114 N C -0.586 174.923 175.510 -0.002 0.000 1.136 114 N CA -0.182 52.869 53.050 0.002 0.000 0.961 114 N CB 1.259 39.751 38.487 0.008 0.000 1.067 114 N HN 0.275 nan 8.380 nan 0.000 0.468 115 I N 2.380 122.942 120.570 -0.013 0.000 2.392 115 I HA 0.342 4.513 4.170 0.001 0.000 0.295 115 I C 0.118 176.211 176.117 -0.041 0.000 0.985 115 I CA -0.757 60.532 61.300 -0.019 0.000 1.221 115 I CB 1.361 39.353 38.000 -0.014 0.000 1.366 115 I HN 0.029 nan 8.210 nan 0.000 0.467 116 V N 5.990 125.868 119.914 -0.059 0.000 2.531 116 V HA 0.362 4.483 4.120 0.001 0.000 0.301 116 V C -0.109 175.943 176.094 -0.070 0.000 1.034 116 V CA -0.779 61.469 62.300 -0.087 0.000 0.865 116 V CB 2.175 33.901 31.823 -0.161 0.000 0.995 116 V HN 0.670 nan 8.190 nan 0.000 0.424 117 E N 3.639 123.805 120.200 -0.056 0.000 2.191 117 E HA 0.445 4.796 4.350 0.001 0.000 0.278 117 E C -0.567 176.005 176.600 -0.045 0.000 0.972 117 E CA -0.677 55.698 56.400 -0.041 0.000 0.804 117 E CB 2.273 31.956 29.700 -0.027 0.000 1.110 117 E HN 0.644 nan 8.360 nan 0.000 0.394 118 M N 4.326 123.904 119.600 -0.037 0.000 2.261 118 M HA 0.125 4.605 4.480 0.001 0.000 0.349 118 M C 0.023 176.310 176.300 -0.021 0.000 1.305 118 M CA 0.210 55.490 55.300 -0.034 0.000 1.240 118 M CB -0.021 32.562 32.600 -0.027 0.000 1.394 118 M HN 0.358 nan 8.290 nan 0.000 0.438 119 K N 1.082 121.468 120.400 -0.022 0.000 2.348 119 K HA 0.071 4.392 4.320 0.001 0.000 0.194 119 K C 0.167 176.760 176.600 -0.012 0.000 1.052 119 K CA -0.123 56.155 56.287 -0.015 0.000 1.004 119 K CB 0.278 32.769 32.500 -0.016 0.000 0.873 119 K HN 0.596 nan 8.250 nan 0.000 0.523 120 D N 3.164 123.556 120.400 -0.015 0.000 2.570 120 D HA -0.119 4.521 4.640 0.001 0.000 0.243 120 D C 0.846 177.142 176.300 -0.005 0.000 1.171 120 D CA 0.458 54.452 54.000 -0.011 0.000 0.879 120 D CB 0.730 41.522 40.800 -0.013 0.000 1.143 120 D HN 0.344 nan 8.370 nan 0.000 0.511 121 E N 2.655 122.854 120.200 -0.003 0.000 2.401 121 E HA -0.180 4.171 4.350 0.001 0.000 0.199 121 E C 0.389 176.991 176.600 0.003 0.000 1.023 121 E CA 0.615 57.015 56.400 0.000 0.000 0.859 121 E CB 0.024 29.725 29.700 0.001 0.000 0.780 121 E HN 0.296 nan 8.360 nan 0.000 0.523 122 N N 0.583 119.284 118.700 0.002 0.000 2.230 122 N HA 0.184 4.925 4.740 0.001 0.000 0.202 122 N C -0.528 174.985 175.510 0.005 0.000 1.119 122 N CA 0.387 53.440 53.050 0.004 0.000 0.851 122 N CB 1.287 39.776 38.487 0.003 0.000 0.990 122 N HN 0.193 nan 8.380 nan 0.000 0.497 123 A N 0.567 123.389 122.820 0.003 0.000 2.350 123 A HA 0.711 5.031 4.320 0.001 0.000 0.324 123 A C 0.082 177.671 177.584 0.009 0.000 1.118 123 A CA -0.391 51.649 52.037 0.004 0.000 0.783 123 A CB 1.044 20.042 19.000 -0.004 0.000 1.236 123 A HN 0.107 nan 8.150 nan 0.000 0.457 124 T N -0.545 114.018 114.554 0.015 0.000 2.916 124 T HA 0.706 5.056 4.350 0.001 0.000 0.305 124 T C -1.015 173.701 174.700 0.027 0.000 1.119 124 T CA -0.568 61.546 62.100 0.023 0.000 1.008 124 T CB 1.178 70.064 68.868 0.030 0.000 1.129 124 T HN 1.388 nan 8.240 nan 0.000 0.480 125 L N 1.303 122.544 121.223 0.030 0.000 2.611 125 L HA 0.605 4.946 4.340 0.001 0.000 0.260 125 L C -2.094 174.795 176.870 0.032 0.000 0.924 125 L CA -0.525 54.334 54.840 0.032 0.000 0.901 125 L CB 2.119 44.189 42.059 0.018 0.000 1.369 125 L HN 0.718 nan 8.230 nan 0.000 0.415 126 D N 2.572 122.989 120.400 0.029 0.000 2.217 126 D HA 0.441 5.082 4.640 0.001 0.000 0.243 126 D C 0.929 177.170 176.300 -0.099 0.000 1.054 126 D CA 0.365 54.357 54.000 -0.013 0.000 0.838 126 D CB 2.280 43.106 40.800 0.045 0.000 1.162 126 D HN 0.691 nan 8.370 nan 0.000 0.472 127 G N 1.867 110.617 108.800 -0.083 0.000 2.462 127 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 127 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 127 G C 1.440 176.247 174.900 -0.154 0.000 1.121 127 G CA 0.736 45.796 45.100 -0.066 0.000 0.758 127 G HN 0.570 nan 8.290 nan 0.000 0.559 128 G N 0.009 108.574 108.800 -0.392 0.000 2.509 128 G HA2 -0.080 3.881 3.960 0.001 0.000 0.218 128 G HA3 -0.080 3.881 3.960 0.001 0.000 0.218 128 G C 1.224 175.879 174.900 -0.407 0.000 1.124 128 G CA 0.798 45.558 45.100 -0.568 0.000 0.776 128 G HN 0.341 nan 8.290 nan 0.000 0.547 129 D N -0.132 120.099 120.400 -0.281 0.000 2.339 129 D HA 0.101 4.742 4.640 0.001 0.000 0.217 129 D C 0.302 176.606 176.300 0.007 0.000 1.050 129 D CA 0.174 54.138 54.000 -0.059 0.000 0.856 129 D CB 0.862 41.683 40.800 0.035 0.000 0.922 129 D HN 0.063 nan 8.370 nan 0.000 0.518 130 V N 2.059 121.979 119.914 0.011 0.000 2.370 130 V HA 0.251 4.371 4.120 0.001 0.000 0.283 130 V C -0.202 175.974 176.094 0.136 0.000 1.023 130 V CA -0.853 61.517 62.300 0.117 0.000 0.857 130 V CB 2.036 33.947 31.823 0.147 0.000 0.985 130 V HN -0.081 nan 8.190 nan 0.000 0.443 131 L N 6.566 127.898 121.223 0.182 0.000 2.295 131 L HA 0.582 4.922 4.340 0.001 0.000 0.281 131 L C -0.927 176.022 176.870 0.132 0.000 1.018 131 L CA -0.200 54.722 54.840 0.136 0.000 0.841 131 L CB 0.913 43.033 42.059 0.102 0.000 1.218 131 L HN 0.548 nan 8.230 nan 0.000 0.424 132 F N 3.742 123.619 119.950 -0.122 0.000 2.391 132 F HA 0.377 4.904 4.527 0.001 0.000 0.359 132 F C 1.275 176.919 175.800 -0.260 0.000 1.122 132 F CA -0.243 57.473 58.000 -0.472 0.000 1.120 132 F CB 1.221 39.843 39.000 -0.630 0.000 1.142 132 F HN 0.680 nan 8.300 nan 0.000 0.483 133 T N 1.449 115.489 114.554 -0.857 0.000 3.129 133 T HA 0.334 4.684 4.350 0.001 0.000 0.251 133 T C 1.438 175.457 174.700 -1.135 0.000 1.117 133 T CA 0.545 62.195 62.100 -0.750 0.000 1.034 133 T CB -0.204 68.393 68.868 -0.452 0.000 0.968 133 T HN 1.303 nan 8.240 nan 0.000 0.526 134 G N 2.731 110.502 108.800 -1.716 0.000 2.279 134 G HA2 -0.293 3.668 3.960 0.001 0.000 0.223 134 G HA3 -0.293 3.668 3.960 0.001 0.000 0.223 134 G C 1.077 175.663 174.900 -0.524 0.000 1.015 134 G CA 0.219 44.682 45.100 -1.061 0.000 0.621 134 G HN 0.766 nan 8.290 nan 0.000 0.506 135 R N 0.765 121.003 120.500 -0.437 0.000 2.469 135 R HA 0.521 4.862 4.340 0.001 0.000 0.250 135 R C 0.544 176.910 176.300 0.111 0.000 0.909 135 R CA 0.786 56.876 56.100 -0.016 0.000 1.050 135 R CB 0.332 30.605 30.300 -0.044 0.000 1.256 135 R HN 0.638 nan 8.270 nan 0.000 0.550 136 E N 0.154 120.263 120.200 -0.153 0.000 2.432 136 E HA 0.267 4.618 4.350 0.001 0.000 0.279 136 E C -1.648 174.749 176.600 -0.338 0.000 1.099 136 E CA -0.955 55.398 56.400 -0.078 0.000 0.859 136 E CB 0.762 30.364 29.700 -0.163 0.000 1.402 136 E HN -0.060 nan 8.360 nan 0.000 0.451 137 F N 0.313 120.162 119.950 -0.168 0.000 2.508 137 F HA 0.589 5.116 4.527 0.001 0.000 0.325 137 F C -0.673 174.928 175.800 -0.333 0.000 1.090 137 F CA -0.639 57.282 58.000 -0.131 0.000 0.945 137 F CB 1.621 40.631 39.000 0.017 0.000 1.156 137 F HN 0.313 nan 8.300 nan 0.000 0.463 138 F N 2.122 122.205 119.950 0.222 0.000 2.493 138 F HA 0.650 5.178 4.527 0.001 0.000 0.329 138 F C -0.720 175.159 175.800 0.132 0.000 1.126 138 F CA -1.107 56.968 58.000 0.125 0.000 0.937 138 F CB 1.885 40.902 39.000 0.028 0.000 1.146 138 F HN -0.025 nan 8.300 nan 0.000 0.442 139 V N 2.848 122.939 119.914 0.296 0.000 2.407 139 V HA 0.507 4.628 4.120 0.001 0.000 0.291 139 V C 0.305 176.490 176.094 0.152 0.000 1.018 139 V CA -0.943 61.469 62.300 0.186 0.000 0.842 139 V CB 1.485 33.387 31.823 0.131 0.000 0.996 139 V HN 0.890 nan 8.190 nan 0.000 0.426 140 G N 4.848 113.720 108.800 0.119 0.000 2.378 140 G HA2 0.472 4.432 3.960 0.001 0.000 0.255 140 G HA3 0.472 4.432 3.960 0.001 0.000 0.255 140 G C -0.454 174.507 174.900 0.101 0.000 1.270 140 G CA -0.369 44.796 45.100 0.109 0.000 0.876 140 G HN 0.631 nan 8.290 nan 0.000 0.521 141 L N 2.955 124.236 121.223 0.096 0.000 2.255 141 L HA 0.419 4.759 4.340 0.001 0.000 0.289 141 L C 0.678 177.596 176.870 0.080 0.000 1.046 141 L CA -0.418 54.470 54.840 0.079 0.000 0.816 141 L CB 0.890 42.991 42.059 0.069 0.000 1.197 141 L HN 0.739 nan 8.230 nan 0.000 0.427 142 S N 1.905 117.652 115.700 0.078 0.000 2.971 142 S HA 0.434 4.905 4.470 0.001 0.000 0.320 142 S C 0.528 175.160 174.600 0.053 0.000 1.111 142 S CA -0.921 57.322 58.200 0.073 0.000 0.870 142 S CB 1.536 64.793 63.200 0.095 0.000 1.331 142 S HN 0.470 nan 8.310 nan 0.000 0.635 143 K N 0.042 120.465 120.400 0.038 0.000 2.432 143 K HA 0.190 4.511 4.320 0.001 0.000 0.196 143 K C 1.670 178.291 176.600 0.035 0.000 1.038 143 K CA 0.356 56.659 56.287 0.026 0.000 0.986 143 K CB -0.019 32.486 32.500 0.008 0.000 0.782 143 K HN 0.280 nan 8.250 nan 0.000 0.485 144 R N -0.110 120.425 120.500 0.057 0.000 2.195 144 R HA 0.108 4.448 4.340 0.001 0.000 0.197 144 R C 0.391 176.739 176.300 0.079 0.000 0.990 144 R CA 0.630 56.777 56.100 0.079 0.000 1.048 144 R CB 0.467 30.852 30.300 0.141 0.000 0.997 144 R HN -0.057 nan 8.270 nan 0.000 0.502 145 T N 2.834 117.437 114.554 0.082 0.000 2.792 145 T HA 0.309 4.660 4.350 0.001 0.000 0.280 145 T C -0.259 174.473 174.700 0.054 0.000 0.990 145 T CA -0.862 61.277 62.100 0.066 0.000 0.960 145 T CB 1.617 70.529 68.868 0.074 0.000 0.939 145 T HN 0.191 nan 8.240 nan 0.000 0.439 146 N N 1.719 120.444 118.700 0.041 0.000 2.592 146 N HA 0.291 5.031 4.740 0.001 0.000 0.292 146 N C 0.997 176.527 175.510 0.033 0.000 1.260 146 N CA -0.953 52.118 53.050 0.036 0.000 0.910 146 N CB 0.598 39.102 38.487 0.028 0.000 1.257 146 N HN 0.301 nan 8.380 nan 0.000 0.569 147 Q N -0.201 119.617 119.800 0.031 0.000 2.096 147 Q HA -0.121 4.220 4.340 0.001 0.000 0.204 147 Q C 1.821 177.833 176.000 0.020 0.000 0.982 147 Q CA 1.841 57.661 55.803 0.029 0.000 0.850 147 Q CB -0.174 28.580 28.738 0.028 0.000 0.901 147 Q HN 0.656 nan 8.270 nan 0.000 0.422 148 R N -0.693 119.815 120.500 0.014 0.000 2.096 148 R HA -0.015 4.325 4.340 0.001 0.000 0.235 148 R C 2.083 178.383 176.300 -0.000 0.000 1.127 148 R CA 1.753 57.857 56.100 0.006 0.000 0.968 148 R CB -1.011 29.291 30.300 0.004 0.000 0.861 148 R HN 0.408 nan 8.270 nan 0.000 0.440 149 G N -0.572 108.232 108.800 0.006 0.000 2.402 149 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 149 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 149 G C 1.525 176.422 174.900 -0.004 0.000 1.162 149 G CA 0.687 45.787 45.100 0.001 0.000 0.777 149 G HN 0.462 nan 8.290 nan 0.000 0.539 150 A N 0.967 123.793 122.820 0.011 0.000 1.933 150 A HA -0.000 4.320 4.320 0.001 0.000 0.218 150 A C 2.153 179.733 177.584 -0.006 0.000 1.175 150 A CA 1.869 53.913 52.037 0.012 0.000 0.628 150 A CB -0.348 18.675 19.000 0.039 0.000 0.814 150 A HN 0.467 nan 8.150 nan 0.000 0.444 151 E N -0.252 119.946 120.200 -0.004 0.000 2.077 151 E HA -0.138 4.212 4.350 0.001 0.000 0.193 151 E C 1.836 178.413 176.600 -0.040 0.000 0.989 151 E CA 1.185 57.578 56.400 -0.013 0.000 0.800 151 E CB -0.295 29.402 29.700 -0.005 0.000 0.746 151 E HN 0.698 nan 8.360 nan 0.000 0.452 152 I N 1.062 121.602 120.570 -0.049 0.000 2.315 152 I HA -0.248 3.923 4.170 0.001 0.000 0.248 152 I C 2.547 178.584 176.117 -0.132 0.000 1.117 152 I CA 0.689 61.940 61.300 -0.081 0.000 1.404 152 I CB -0.122 37.836 38.000 -0.070 0.000 1.071 152 I HN 0.139 nan 8.210 nan 0.000 0.419 153 L N 0.836 121.990 121.223 -0.114 0.000 2.046 153 L HA -0.203 4.138 4.340 0.001 0.000 0.208 153 L C 2.703 179.464 176.870 -0.181 0.000 1.077 153 L CA 1.740 56.484 54.840 -0.160 0.000 0.747 153 L CB -0.303 41.695 42.059 -0.102 0.000 0.896 153 L HN 0.205 nan 8.230 nan 0.000 0.432 154 A N -0.503 122.254 122.820 -0.104 0.000 1.933 154 A HA -0.231 4.090 4.320 0.001 0.000 0.218 154 A C 1.877 179.426 177.584 -0.058 0.000 1.175 154 A CA 1.908 53.914 52.037 -0.051 0.000 0.628 154 A CB -0.656 18.342 19.000 -0.004 0.000 0.814 154 A HN 0.546 nan 8.150 nan 0.000 0.444 155 D N -0.758 119.587 120.400 -0.092 0.000 2.224 155 D HA -0.059 4.582 4.640 0.001 0.000 0.205 155 D C 1.774 177.976 176.300 -0.163 0.000 0.965 155 D CA 1.613 55.556 54.000 -0.094 0.000 0.852 155 D CB -0.375 40.374 40.800 -0.085 0.000 0.947 155 D HN 0.414 nan 8.370 nan 0.000 0.494 156 T N -0.313 114.057 114.554 -0.307 0.000 2.851 156 T HA 0.010 4.360 4.350 0.001 0.000 0.262 156 T C 0.818 175.148 174.700 -0.616 0.000 1.043 156 T CA 0.493 62.260 62.100 -0.556 0.000 1.140 156 T CB -0.040 68.290 68.868 -0.897 0.000 0.872 156 T HN 0.093 nan 8.240 nan 0.000 0.446 157 F N 1.718 121.615 119.950 -0.088 0.000 2.434 157 F HA 0.409 4.936 4.527 0.001 0.000 0.316 157 F C 1.184 177.050 175.800 0.110 0.000 1.222 157 F CA -0.849 57.161 58.000 0.016 0.000 1.207 157 F CB 0.362 39.295 39.000 -0.113 0.000 1.466 157 F HN -0.126 nan 8.300 nan 0.000 0.545 158 K N -0.211 120.288 120.400 0.166 0.000 2.360 158 K HA -0.147 4.173 4.320 0.001 0.000 0.201 158 K C 0.742 177.425 176.600 0.139 0.000 1.046 158 K CA 1.012 57.371 56.287 0.119 0.000 0.940 158 K CB 0.032 32.562 32.500 0.050 0.000 0.748 158 K HN 0.366 nan 8.250 nan 0.000 0.465 159 D N -0.690 119.820 120.400 0.183 0.000 2.347 159 D HA -0.012 4.628 4.640 0.001 0.000 0.213 159 D C -0.236 176.004 176.300 -0.099 0.000 0.985 159 D CA 0.806 54.813 54.000 0.011 0.000 0.879 159 D CB 0.187 40.935 40.800 -0.086 0.000 0.919 159 D HN 0.101 nan 8.370 nan 0.000 0.526 160 Y N -0.046 120.395 120.300 0.235 0.000 2.509 160 Y HA 0.570 5.120 4.550 0.001 0.000 0.341 160 Y C 0.401 176.432 175.900 0.219 0.000 1.038 160 Y CA -1.590 56.667 58.100 0.263 0.000 1.089 160 Y CB 1.298 40.032 38.460 0.458 0.000 1.241 160 Y HN -0.266 nan 8.280 nan 0.000 0.468 161 A N 1.694 124.702 122.820 0.312 0.000 2.425 161 A HA 0.585 4.906 4.320 0.001 0.000 0.249 161 A C -0.889 176.821 177.584 0.209 0.000 1.084 161 A CA -0.301 51.849 52.037 0.188 0.000 0.781 161 A CB 0.011 19.072 19.000 0.102 0.000 1.019 161 A HN 0.518 nan 8.150 nan 0.000 0.490 162 V N 2.552 122.557 119.914 0.152 0.000 2.577 162 V HA 0.628 4.749 4.120 0.001 0.000 0.303 162 V C 0.001 176.156 176.094 0.102 0.000 1.042 162 V CA -0.066 62.316 62.300 0.137 0.000 0.872 162 V CB 1.653 33.543 31.823 0.112 0.000 0.998 162 V HN 1.213 nan 8.190 nan 0.000 0.423 163 S N 2.117 117.887 115.700 0.115 0.000 2.632 163 S HA 0.869 5.340 4.470 0.001 0.000 0.289 163 S C -0.334 174.411 174.600 0.241 0.000 1.115 163 S CA -0.562 57.745 58.200 0.178 0.000 0.889 163 S CB 2.220 65.556 63.200 0.227 0.000 1.116 163 S HN 0.913 nan 8.310 nan 0.000 0.486 164 T N -1.368 113.305 114.554 0.199 0.000 2.945 164 T HA 0.783 5.133 4.350 0.001 0.000 0.286 164 T C -0.684 174.116 174.700 0.168 0.000 1.025 164 T CA -0.760 61.447 62.100 0.178 0.000 1.039 164 T CB 1.105 70.044 68.868 0.118 0.000 1.068 164 T HN 0.776 nan 8.240 nan 0.000 0.497 165 V N 2.614 122.612 119.914 0.140 0.000 2.623 165 V HA 0.445 4.566 4.120 0.001 0.000 0.304 165 V C -2.665 173.488 176.094 0.099 0.000 1.054 165 V CA -2.119 60.240 62.300 0.099 0.000 0.882 165 V CB 1.839 33.707 31.823 0.076 0.000 1.002 165 V HN 0.810 nan 8.190 nan 0.000 0.424 166 P HA 0.207 nan 4.420 nan 0.000 0.271 166 P C -0.736 176.628 177.300 0.107 0.000 1.220 166 P CA -0.012 63.133 63.100 0.074 0.000 0.768 166 P CB 0.740 32.466 31.700 0.043 0.000 0.848 167 V N 4.969 124.955 119.914 0.120 0.000 2.293 167 V HA 0.085 4.205 4.120 0.001 0.000 0.275 167 V C 1.293 177.447 176.094 0.099 0.000 1.021 167 V CA -0.118 62.285 62.300 0.172 0.000 0.815 167 V CB 1.131 33.061 31.823 0.179 0.000 1.025 167 V HN 0.477 nan 8.190 nan 0.000 0.448 168 V N -0.180 119.770 119.914 0.060 0.000 3.263 168 V HA 0.347 4.468 4.120 0.001 0.000 0.248 168 V C 0.653 176.753 176.094 0.011 0.000 1.145 168 V CA 0.780 63.093 62.300 0.022 0.000 1.107 168 V CB 0.368 32.188 31.823 -0.005 0.000 0.797 168 V HN 0.686 nan 8.190 nan 0.000 0.467 169 D N 1.087 121.491 120.400 0.006 0.000 2.740 169 D HA 0.694 5.334 4.640 0.001 0.000 0.301 169 D C 0.255 176.571 176.300 0.027 0.000 1.408 169 D CA 0.824 54.823 54.000 -0.002 0.000 0.808 169 D CB 1.495 42.274 40.800 -0.034 0.000 1.128 169 D HN 0.643 nan 8.370 nan 0.000 0.465 170 A N 0.022 122.886 122.820 0.073 0.000 2.583 170 A HA 0.460 4.781 4.320 0.001 0.000 0.289 170 A C 0.305 177.907 177.584 0.032 0.000 1.151 170 A CA -0.568 51.529 52.037 0.100 0.000 0.695 170 A CB 1.061 20.235 19.000 0.290 0.000 1.290 170 A HN 0.036 nan 8.150 nan 0.000 0.419 171 L N 0.077 121.266 121.223 -0.055 0.000 2.023 171 L HA 0.245 4.586 4.340 0.001 0.000 0.205 171 L C 0.688 177.398 176.870 -0.266 0.000 1.073 171 L CA 2.093 56.792 54.840 -0.234 0.000 0.745 171 L CB -0.573 41.240 42.059 -0.409 0.000 0.900 171 L HN 0.772 nan 8.230 nan 0.000 0.435 172 H N -3.017 116.040 119.070 -0.021 0.000 2.907 172 H HA 0.269 4.826 4.556 0.001 0.000 0.361 172 H C 0.390 175.612 175.328 -0.176 0.000 1.194 172 H CA -0.499 55.511 56.048 -0.064 0.000 1.152 172 H CB 1.382 31.090 29.762 -0.090 0.000 1.867 172 H HN 0.006 nan 8.280 nan 0.000 0.561 173 L N 1.137 122.323 121.223 -0.061 0.000 2.042 173 L HA -0.095 4.246 4.340 0.001 0.000 0.210 173 L C 1.223 177.622 176.870 -0.784 0.000 1.076 173 L CA 1.906 56.508 54.840 -0.396 0.000 0.749 173 L CB -0.370 41.597 42.059 -0.154 0.000 0.893 173 L HN 0.492 nan 8.230 nan 0.000 0.432 174 K N -0.747 119.435 120.400 -0.363 0.000 2.569 174 K HA 0.079 4.400 4.320 0.001 0.000 0.193 174 K C 1.629 178.079 176.600 -0.249 0.000 1.026 174 K CA 0.451 56.554 56.287 -0.308 0.000 1.093 174 K CB -0.041 32.376 32.500 -0.138 0.000 0.849 174 K HN 0.292 nan 8.250 nan 0.000 0.509 175 S N 0.589 116.116 115.700 -0.288 0.000 2.522 175 S HA -0.040 4.430 4.470 0.001 0.000 0.227 175 S C 0.714 175.307 174.600 -0.013 0.000 0.986 175 S CA 0.548 58.698 58.200 -0.084 0.000 0.929 175 S CB 0.001 63.214 63.200 0.023 0.000 0.769 175 S HN 0.498 nan 8.310 nan 0.000 0.529 176 F N -0.423 119.525 119.950 -0.002 0.000 2.901 176 F HA 0.560 5.088 4.527 0.001 0.000 0.329 176 F C -0.048 175.735 175.800 -0.028 0.000 1.185 176 F CA -1.710 56.275 58.000 -0.026 0.000 1.114 176 F CB -0.548 38.430 39.000 -0.037 0.000 1.199 176 F HN 0.211 nan 8.300 nan 0.000 0.513 177 C N -0.077 119.130 119.300 -0.154 0.000 3.292 177 C HA 0.909 5.370 4.460 0.001 0.000 0.338 177 C C -0.658 174.281 174.990 -0.084 0.000 1.323 177 C CA -0.353 58.623 59.018 -0.072 0.000 1.232 177 C CB 1.369 29.068 27.740 -0.067 0.000 1.517 177 C HN 1.107 nan 8.230 nan 0.000 0.470 178 S N 1.064 116.745 115.700 -0.031 0.000 2.645 178 S HA 0.608 5.078 4.470 0.001 0.000 0.268 178 S C -1.367 173.246 174.600 0.022 0.000 1.110 178 S CA -0.750 57.452 58.200 0.003 0.000 0.823 178 S CB 0.717 63.944 63.200 0.045 0.000 1.091 178 S HN 1.119 nan 8.310 nan 0.000 0.466 179 M N 1.730 121.370 119.600 0.067 0.000 2.185 179 M HA 0.535 5.015 4.480 0.001 0.000 0.357 179 M C 1.010 177.388 176.300 0.131 0.000 1.260 179 M CA -0.283 55.065 55.300 0.080 0.000 1.124 179 M CB 0.528 33.258 32.600 0.217 0.000 1.600 179 M HN 1.081 nan 8.290 nan 0.000 0.467 180 A N 2.178 125.025 122.820 0.046 0.000 2.390 180 A HA 0.620 4.940 4.320 0.001 0.000 0.232 180 A C 0.824 178.338 177.584 -0.118 0.000 1.233 180 A CA 0.526 52.601 52.037 0.063 0.000 0.907 180 A CB 0.184 19.211 19.000 0.045 0.000 0.967 180 A HN 0.920 nan 8.150 nan 0.000 0.512 181 G N -1.124 107.450 108.800 -0.377 0.000 2.313 181 G HA2 0.425 4.386 3.960 0.001 0.000 0.296 181 G HA3 0.425 4.386 3.960 0.001 0.000 0.296 181 G C -3.635 171.013 174.900 -0.421 0.000 1.356 181 G CA -0.791 43.815 45.100 -0.823 0.000 0.833 181 G HN -0.129 nan 8.290 nan 0.000 0.552 182 P HA 0.199 nan 4.420 nan 0.000 0.263 182 P C 0.421 177.596 177.300 -0.208 0.000 1.195 182 P CA 0.604 63.562 63.100 -0.235 0.000 0.762 182 P CB 0.503 32.179 31.700 -0.039 0.000 0.799 183 N N 0.908 119.456 118.700 -0.253 0.000 2.693 183 N HA -0.211 4.530 4.740 0.001 0.000 0.249 183 N C -1.009 174.521 175.510 0.033 0.000 1.119 183 N CA 0.729 53.750 53.050 -0.048 0.000 0.717 183 N CB -1.267 37.169 38.487 -0.086 0.000 1.071 183 N HN 0.290 nan 8.380 nan 0.000 0.555 184 L N 0.655 121.852 121.223 -0.045 0.000 2.406 184 L HA 0.602 4.943 4.340 0.001 0.000 0.270 184 L C -0.768 176.064 176.870 -0.063 0.000 0.982 184 L CA -0.619 54.205 54.840 -0.028 0.000 0.843 184 L CB 1.125 43.166 42.059 -0.030 0.000 1.225 184 L HN 0.107 nan 8.230 nan 0.000 0.412 185 I N 4.909 125.440 120.570 -0.065 0.000 2.321 185 I HA 0.559 4.729 4.170 0.001 0.000 0.291 185 I C 0.498 176.579 176.117 -0.061 0.000 0.998 185 I CA -0.550 60.687 61.300 -0.104 0.000 1.227 185 I CB 1.726 39.614 38.000 -0.186 0.000 1.368 185 I HN 0.778 nan 8.210 nan 0.000 0.466 186 A N 7.221 130.022 122.820 -0.032 0.000 2.363 186 A HA 0.690 5.011 4.320 0.001 0.000 0.270 186 A C -0.681 176.896 177.584 -0.011 0.000 1.121 186 A CA -0.107 51.918 52.037 -0.019 0.000 0.800 186 A CB 0.611 19.647 19.000 0.060 0.000 1.052 186 A HN 0.628 nan 8.150 nan 0.000 0.493 187 I N 0.976 121.534 120.570 -0.019 0.000 2.827 187 I HA 0.639 4.809 4.170 0.001 0.000 0.298 187 I C 0.483 176.606 176.117 0.009 0.000 1.235 187 I CA 0.046 61.358 61.300 0.021 0.000 1.021 187 I CB 2.041 40.040 38.000 -0.001 0.000 1.259 187 I HN 0.783 nan 8.210 nan 0.000 0.427 188 G N 2.954 111.787 108.800 0.054 0.000 2.616 188 G HA2 0.397 4.357 3.960 0.001 0.000 0.268 188 G HA3 0.397 4.357 3.960 0.001 0.000 0.268 188 G C 0.031 174.906 174.900 -0.042 0.000 1.213 188 G CA -0.120 44.982 45.100 0.004 0.000 0.926 188 G HN 0.625 nan 8.290 nan 0.000 0.523 189 S N -0.791 114.875 115.700 -0.057 0.000 2.539 189 S HA 0.146 4.616 4.470 0.001 0.000 0.221 189 S C 1.469 176.022 174.600 -0.078 0.000 0.987 189 S CA 0.129 58.290 58.200 -0.065 0.000 0.929 189 S CB -0.003 63.164 63.200 -0.053 0.000 0.832 189 S HN 0.912 nan 8.310 nan 0.000 0.492 190 S N 1.480 117.122 115.700 -0.096 0.000 2.580 190 S HA 0.149 4.620 4.470 0.001 0.000 0.266 190 S C 1.040 175.559 174.600 -0.134 0.000 1.354 190 S CA -0.425 57.709 58.200 -0.109 0.000 1.008 190 S CB 0.726 63.852 63.200 -0.124 0.000 0.898 190 S HN 0.442 nan 8.310 nan 0.000 0.555 191 E N 1.254 121.385 120.200 -0.115 0.000 2.058 191 E HA -0.177 4.174 4.350 0.001 0.000 0.194 191 E C 1.881 178.383 176.600 -0.163 0.000 0.997 191 E CA 1.652 57.984 56.400 -0.113 0.000 0.801 191 E CB -0.395 29.253 29.700 -0.086 0.000 0.746 191 E HN 0.759 nan 8.360 nan 0.000 0.450 192 S N 0.340 115.914 115.700 -0.210 0.000 2.368 192 S HA -0.138 4.333 4.470 0.001 0.000 0.225 192 S C 2.024 176.324 174.600 -0.500 0.000 1.030 192 S CA 0.987 59.004 58.200 -0.305 0.000 0.999 192 S CB -0.247 62.763 63.200 -0.316 0.000 0.844 192 S HN 0.495 nan 8.310 nan 0.000 0.459 193 A N 1.453 123.929 122.820 -0.573 0.000 1.902 193 A HA -0.125 4.196 4.320 0.001 0.000 0.217 193 A C 2.162 179.564 177.584 -0.305 0.000 1.181 193 A CA 1.159 52.795 52.037 -0.668 0.000 0.623 193 A CB -0.520 18.263 19.000 -0.361 0.000 0.818 193 A HN 0.351 nan 8.150 nan 0.000 0.443 194 Q N -0.439 119.239 119.800 -0.204 0.000 2.167 194 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 194 Q C 2.026 177.955 176.000 -0.120 0.000 0.970 194 Q CA 1.711 57.438 55.803 -0.127 0.000 0.855 194 Q CB -0.289 28.389 28.738 -0.099 0.000 0.911 194 Q HN 0.803 nan 8.270 nan 0.000 0.438 195 K N 0.332 120.646 120.400 -0.142 0.000 2.097 195 K HA -0.050 4.271 4.320 0.001 0.000 0.205 195 K C 1.967 178.506 176.600 -0.102 0.000 1.050 195 K CA 0.989 57.211 56.287 -0.109 0.000 0.938 195 K CB 0.009 32.445 32.500 -0.107 0.000 0.718 195 K HN 0.112 nan 8.250 nan 0.000 0.442 196 A N 1.185 123.926 122.820 -0.132 0.000 1.898 196 A HA -0.133 4.188 4.320 0.001 0.000 0.216 196 A C 2.011 179.545 177.584 -0.082 0.000 1.181 196 A CA 1.214 53.212 52.037 -0.064 0.000 0.620 196 A CB -0.561 18.462 19.000 0.039 0.000 0.819 196 A HN 0.382 nan 8.150 nan 0.000 0.442 197 L N 0.143 121.316 121.223 -0.083 0.000 2.046 197 L HA -0.130 4.211 4.340 0.001 0.000 0.208 197 L C 2.281 179.086 176.870 -0.108 0.000 1.077 197 L CA 2.678 57.454 54.840 -0.106 0.000 0.747 197 L CB -0.571 41.444 42.059 -0.073 0.000 0.896 197 L HN 0.455 nan 8.230 nan 0.000 0.432 198 K N -0.335 120.017 120.400 -0.079 0.000 2.103 198 K HA -0.194 4.126 4.320 0.001 0.000 0.207 198 K C 2.085 178.653 176.600 -0.054 0.000 1.048 198 K CA 2.044 58.298 56.287 -0.055 0.000 0.930 198 K CB -0.266 32.207 32.500 -0.045 0.000 0.716 198 K HN 0.471 nan 8.250 nan 0.000 0.444 199 I N 0.677 121.206 120.570 -0.069 0.000 2.202 199 I HA -0.299 3.872 4.170 0.001 0.000 0.242 199 I C 2.508 178.569 176.117 -0.094 0.000 1.091 199 I CA 1.244 62.511 61.300 -0.055 0.000 1.368 199 I CB -0.179 37.793 38.000 -0.046 0.000 1.058 199 I HN 0.253 nan 8.210 nan 0.000 0.410 200 M N -0.236 119.210 119.600 -0.257 0.000 2.117 200 M HA -0.224 4.257 4.480 0.001 0.000 0.262 200 M C 2.397 178.614 176.300 -0.139 0.000 1.065 200 M CA 1.658 56.625 55.300 -0.555 0.000 1.114 200 M CB -0.435 31.493 32.600 -1.120 0.000 1.361 200 M HN 0.242 nan 8.290 nan 0.000 0.408 201 Q N 0.206 119.968 119.800 -0.063 0.000 2.124 201 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 201 Q C 1.924 177.970 176.000 0.077 0.000 0.977 201 Q CA 1.410 57.250 55.803 0.061 0.000 0.850 201 Q CB -0.378 28.378 28.738 0.031 0.000 0.901 201 Q HN 0.657 nan 8.270 nan 0.000 0.429 202 Q N -0.305 119.523 119.800 0.047 0.000 2.119 202 Q HA -0.014 4.326 4.340 0.001 0.000 0.201 202 Q C 1.935 177.992 176.000 0.094 0.000 0.972 202 Q CA 0.928 56.766 55.803 0.057 0.000 0.847 202 Q CB 0.053 28.813 28.738 0.036 0.000 0.903 202 Q HN 0.407 nan 8.270 nan 0.000 0.433 203 M N -0.401 119.283 119.600 0.140 0.000 2.558 203 M HA 0.035 4.516 4.480 0.001 0.000 0.255 203 M C 0.932 177.371 176.300 0.231 0.000 1.113 203 M CA 0.007 55.423 55.300 0.194 0.000 1.097 203 M CB 0.455 33.212 32.600 0.262 0.000 1.426 203 M HN -0.119 nan 8.290 nan 0.000 0.488 204 S N 0.657 116.520 115.700 0.272 0.000 2.584 204 S HA -0.001 4.470 4.470 0.001 0.000 0.273 204 S C 0.674 175.336 174.600 0.103 0.000 1.311 204 S CA -0.365 57.975 58.200 0.235 0.000 1.034 204 S CB 1.046 64.461 63.200 0.358 0.000 0.939 204 S HN 0.385 nan 8.310 nan 0.000 0.513 205 D N 1.422 121.863 120.400 0.069 0.000 2.172 205 D HA -0.147 4.494 4.640 0.001 0.000 0.196 205 D C 0.737 177.127 176.300 0.150 0.000 0.999 205 D CA 1.970 56.033 54.000 0.105 0.000 0.856 205 D CB 0.105 40.994 40.800 0.148 0.000 0.934 205 D HN 0.774 nan 8.370 nan 0.000 0.453 206 H N -2.533 116.491 119.070 -0.076 0.000 3.042 206 H HA 0.324 4.880 4.556 0.001 0.000 0.346 206 H C -0.925 174.298 175.328 -0.175 0.000 1.294 206 H CA -1.147 54.836 56.048 -0.109 0.000 1.141 206 H CB 0.282 29.967 29.762 -0.129 0.000 1.872 206 H HN -0.113 nan 8.280 nan 0.000 0.541 207 R N 1.175 121.630 120.500 -0.075 0.000 2.623 207 R HA 0.122 4.463 4.340 0.001 0.000 0.271 207 R C -1.083 175.074 176.300 -0.240 0.000 1.043 207 R CA 0.075 56.118 56.100 -0.095 0.000 1.083 207 R CB 0.221 30.522 30.300 0.001 0.000 0.974 207 R HN 0.512 nan 8.270 nan 0.000 0.436 208 Y N 1.568 121.815 120.300 -0.088 0.000 2.419 208 Y HA 0.177 4.728 4.550 0.001 0.000 0.328 208 Y C 0.471 176.332 175.900 -0.063 0.000 1.162 208 Y CA -0.407 57.634 58.100 -0.099 0.000 1.174 208 Y CB 1.210 39.608 38.460 -0.104 0.000 1.228 208 Y HN 0.578 nan 8.280 nan 0.000 0.473 209 D N 1.547 122.005 120.400 0.096 0.000 2.354 209 D HA 0.263 4.903 4.640 0.001 0.000 0.247 209 D C -0.632 175.691 176.300 0.038 0.000 1.138 209 D CA -0.337 53.689 54.000 0.043 0.000 0.958 209 D CB 1.144 41.957 40.800 0.022 0.000 1.144 209 D HN 0.531 nan 8.370 nan 0.000 0.458 210 K N -0.476 119.926 120.400 0.004 0.000 2.443 210 K HA 0.656 4.977 4.320 0.001 0.000 0.251 210 K C -1.471 175.100 176.600 -0.048 0.000 0.972 210 K CA -1.039 55.235 56.287 -0.023 0.000 0.833 210 K CB 1.715 34.199 32.500 -0.027 0.000 1.317 210 K HN 0.179 nan 8.250 nan 0.000 0.441 211 L N 1.523 122.701 121.223 -0.074 0.000 2.345 211 L HA 0.356 4.697 4.340 0.001 0.000 0.274 211 L C -1.336 175.450 176.870 -0.140 0.000 0.999 211 L CA 0.158 54.923 54.840 -0.126 0.000 0.849 211 L CB 1.727 43.685 42.059 -0.167 0.000 1.220 211 L HN 0.792 nan 8.230 nan 0.000 0.422 212 T N 4.678 119.154 114.554 -0.129 0.000 2.771 212 T HA 0.596 4.947 4.350 0.001 0.000 0.291 212 T C -0.198 174.415 174.700 -0.145 0.000 0.954 212 T CA -0.365 61.668 62.100 -0.113 0.000 1.045 212 T CB 1.065 69.885 68.868 -0.080 0.000 0.917 212 T HN 0.474 nan 8.240 nan 0.000 0.484 213 V N 2.251 122.085 119.914 -0.133 0.000 2.715 213 V HA 0.593 4.714 4.120 0.001 0.000 0.310 213 V C -1.958 174.087 176.094 -0.081 0.000 1.054 213 V CA -2.457 59.763 62.300 -0.133 0.000 0.928 213 V CB 1.926 33.660 31.823 -0.149 0.000 1.007 213 V HN 0.472 nan 8.190 nan 0.000 0.437 214 P HA -0.009 nan 4.420 nan 0.000 0.221 214 P C -0.088 177.182 177.300 -0.050 0.000 1.150 214 P CA 0.924 63.999 63.100 -0.042 0.000 0.800 214 P CB 0.306 31.995 31.700 -0.017 0.000 0.787 215 D N 0.838 121.185 120.400 -0.088 0.000 2.373 215 D HA 0.065 4.705 4.640 0.001 0.000 0.227 215 D C 0.432 176.620 176.300 -0.186 0.000 1.091 215 D CA -0.357 53.537 54.000 -0.176 0.000 0.840 215 D CB 1.433 41.991 40.800 -0.403 0.000 1.060 215 D HN -0.158 nan 8.370 nan 0.000 0.502 216 D N 1.040 121.377 120.400 -0.104 0.000 2.154 216 D HA -0.194 4.447 4.640 0.001 0.000 0.190 216 D C 2.190 178.472 176.300 -0.030 0.000 1.003 216 D CA 1.888 55.873 54.000 -0.025 0.000 0.849 216 D CB -0.138 40.677 40.800 0.026 0.000 0.942 216 D HN 0.485 nan 8.370 nan 0.000 0.446 217 T N -1.963 112.526 114.554 -0.108 0.000 3.007 217 T HA 0.059 4.409 4.350 0.001 0.000 0.270 217 T C 1.778 176.402 174.700 -0.127 0.000 1.107 217 T CA 1.090 63.138 62.100 -0.087 0.000 1.118 217 T CB -0.179 68.664 68.868 -0.042 0.000 0.889 217 T HN 0.122 nan 8.240 nan 0.000 0.506 218 A N 0.816 123.475 122.820 -0.269 0.000 2.208 218 A HA 0.682 5.003 4.320 0.001 0.000 0.209 218 A C 2.436 180.090 177.584 0.116 0.000 1.161 218 A CA 0.694 52.664 52.037 -0.111 0.000 0.782 218 A CB -0.741 18.145 19.000 -0.191 0.000 0.816 218 A HN 0.675 nan 8.150 nan 0.000 0.477 219 A N -0.078 122.779 122.820 0.062 0.000 2.235 219 A HA 0.036 4.356 4.320 0.001 0.000 0.208 219 A C 0.970 178.622 177.584 0.115 0.000 1.172 219 A CA 0.094 52.197 52.037 0.111 0.000 0.786 219 A CB -0.365 18.672 19.000 0.063 0.000 0.804 219 A HN 0.454 nan 8.150 nan 0.000 0.479 220 N N 0.962 119.713 118.700 0.085 0.000 2.439 220 N HA 0.332 5.072 4.740 0.001 0.000 0.249 220 N C -0.560 175.002 175.510 0.087 0.000 1.003 220 N CA 0.209 53.298 53.050 0.065 0.000 0.942 220 N CB 0.834 39.342 38.487 0.035 0.000 1.115 220 N HN 0.496 nan 8.380 nan 0.000 0.505 221 C N 2.564 121.925 119.300 0.101 0.000 3.213 221 C HA 0.698 5.158 4.460 0.001 0.000 0.319 221 C C -0.211 174.840 174.990 0.102 0.000 1.386 221 C CA -1.063 58.003 59.018 0.079 0.000 1.494 221 C CB 0.500 28.286 27.740 0.077 0.000 1.905 221 C HN 0.564 nan 8.230 nan 0.000 0.456 222 I N 1.594 122.216 120.570 0.086 0.000 2.389 222 I HA 0.352 4.523 4.170 0.001 0.000 0.288 222 I C -1.209 174.973 176.117 0.108 0.000 0.999 222 I CA -0.258 61.091 61.300 0.081 0.000 1.129 222 I CB 1.379 39.391 38.000 0.020 0.000 1.288 222 I HN 0.777 nan 8.210 nan 0.000 0.444 223 Y N 7.799 128.111 120.300 0.020 0.000 2.341 223 Y HA 0.748 5.298 4.550 0.001 0.000 0.337 223 Y C -1.454 174.410 175.900 -0.060 0.000 1.014 223 Y CA -0.642 57.478 58.100 0.035 0.000 1.111 223 Y CB 1.138 39.660 38.460 0.104 0.000 1.194 223 Y HN 0.398 nan 8.280 nan 0.000 0.462 224 L N 5.640 126.295 121.223 -0.947 0.000 2.434 224 L HA 0.405 4.746 4.340 0.001 0.000 0.260 224 L C -1.121 175.226 176.870 -0.872 0.000 0.983 224 L CA -1.005 53.379 54.840 -0.761 0.000 0.820 224 L CB 2.228 44.063 42.059 -0.372 0.000 1.361 224 L HN 0.637 nan 8.230 nan 0.000 0.410 225 N N 3.461 121.812 118.700 -0.580 0.000 2.511 225 N HA 0.412 5.153 4.740 0.001 0.000 0.249 225 N C -1.558 173.845 175.510 -0.178 0.000 0.971 225 N CA -0.357 52.494 53.050 -0.333 0.000 0.938 225 N CB 1.084 39.433 38.487 -0.230 0.000 1.131 225 N HN 0.378 nan 8.380 nan 0.000 0.505 226 I N 4.245 124.746 120.570 -0.115 0.000 2.406 226 I HA 0.404 4.575 4.170 0.001 0.000 0.290 226 I C -2.198 173.898 176.117 -0.035 0.000 0.999 226 I CA -2.393 58.859 61.300 -0.080 0.000 1.124 226 I CB 1.497 39.443 38.000 -0.090 0.000 1.289 226 I HN 0.239 nan 8.210 nan 0.000 0.441 227 P HA 0.034 nan 4.420 nan 0.000 0.266 227 P C 0.756 178.047 177.300 -0.015 0.000 1.195 227 P CA 0.784 63.877 63.100 -0.011 0.000 0.768 227 P CB 0.669 32.362 31.700 -0.013 0.000 0.838 228 S N 1.086 116.782 115.700 -0.007 0.000 2.105 228 S HA -0.225 4.245 4.470 0.001 0.000 0.242 228 S C 1.242 175.836 174.600 -0.010 0.000 1.128 228 S CA 1.430 59.624 58.200 -0.010 0.000 1.482 228 S CB -1.807 61.384 63.200 -0.016 0.000 1.865 228 S HN 0.461 nan 8.310 nan 0.000 0.577 229 K N 1.956 122.349 120.400 -0.011 0.000 2.329 229 K HA 0.522 4.842 4.320 0.001 0.000 0.198 229 K C 1.767 178.374 176.600 0.011 0.000 1.085 229 K CA 1.191 57.474 56.287 -0.008 0.000 0.961 229 K CB 0.134 32.620 32.500 -0.023 0.000 0.971 229 K HN 1.365 nan 8.250 nan 0.000 0.502 230 G N 1.293 110.109 108.800 0.027 0.000 2.481 230 G HA2 -0.234 3.727 3.960 0.001 0.000 0.230 230 G HA3 -0.234 3.727 3.960 0.001 0.000 0.230 230 G C -0.791 174.210 174.900 0.167 0.000 1.210 230 G CA -0.436 44.717 45.100 0.089 0.000 0.936 230 G HN 0.401 nan 8.290 nan 0.000 0.583 231 H N 0.150 119.204 119.070 -0.026 0.000 2.864 231 H HA 0.440 4.996 4.556 0.001 0.000 0.281 231 H C -0.084 175.273 175.328 0.048 0.000 1.093 231 H CA -0.287 55.761 56.048 0.001 0.000 1.453 231 H CB 0.928 30.683 29.762 -0.012 0.000 1.462 231 H HN 0.388 nan 8.280 nan 0.000 0.480 232 V N 5.000 124.946 119.914 0.052 0.000 2.581 232 V HA 0.231 4.351 4.120 0.001 0.000 0.303 232 V C -0.388 175.800 176.094 0.157 0.000 1.041 232 V CA -0.836 61.515 62.300 0.085 0.000 0.907 232 V CB 2.186 33.980 31.823 -0.050 0.000 0.994 232 V HN 0.422 nan 8.190 nan 0.000 0.442 233 L N 4.890 126.238 121.223 0.209 0.000 2.441 233 L HA 0.632 4.972 4.340 0.001 0.000 0.270 233 L C -1.138 175.784 176.870 0.086 0.000 0.973 233 L CA -0.205 54.750 54.840 0.192 0.000 0.842 233 L CB 1.561 43.742 42.059 0.204 0.000 1.239 233 L HN 0.492 nan 8.230 nan 0.000 0.406 234 L N 5.705 126.933 121.223 0.009 0.000 2.276 234 L HA 0.551 4.891 4.340 0.001 0.000 0.286 234 L C -0.325 176.483 176.870 -0.103 0.000 1.061 234 L CA -0.019 54.773 54.840 -0.080 0.000 0.807 234 L CB 0.802 42.813 42.059 -0.080 0.000 1.177 234 L HN 0.804 nan 8.230 nan 0.000 0.429 235 H N 1.313 120.244 119.070 -0.231 0.000 2.985 235 H HA 0.719 5.276 4.556 0.001 0.000 0.360 235 H C -0.636 174.551 175.328 -0.235 0.000 1.221 235 H CA -1.266 54.513 56.048 -0.448 0.000 1.121 235 H CB 0.872 29.977 29.762 -1.095 0.000 1.854 235 H HN 0.242 nan 8.280 nan 0.000 0.551 236 R N 0.761 121.255 120.500 -0.010 0.000 2.734 236 R HA 0.175 4.516 4.340 0.001 0.000 0.266 236 R C 0.112 176.518 176.300 0.178 0.000 1.044 236 R CA 0.326 56.497 56.100 0.119 0.000 1.128 236 R CB 0.140 30.612 30.300 0.286 0.000 1.010 236 R HN 0.967 nan 8.270 nan 0.000 0.461 237 T N -1.123 113.490 114.554 0.098 0.000 2.868 237 T HA 0.180 4.531 4.350 0.001 0.000 0.292 237 T C -1.743 173.038 174.700 0.136 0.000 1.028 237 T CA -1.573 60.579 62.100 0.086 0.000 1.059 237 T CB 1.085 69.964 68.868 0.017 0.000 0.991 237 T HN 0.203 nan 8.240 nan 0.000 0.531 238 P HA -0.050 nan 4.420 nan 0.000 0.218 238 P C 1.425 178.761 177.300 0.059 0.000 1.149 238 P CA 0.793 63.960 63.100 0.112 0.000 0.817 238 P CB 0.111 31.868 31.700 0.095 0.000 0.785 239 E N 0.351 120.566 120.200 0.026 0.000 2.106 239 E HA -0.183 4.168 4.350 0.001 0.000 0.192 239 E C 1.724 178.282 176.600 -0.069 0.000 0.984 239 E CA 1.487 57.879 56.400 -0.013 0.000 0.806 239 E CB -0.527 29.162 29.700 -0.018 0.000 0.750 239 E HN 0.287 nan 8.360 nan 0.000 0.458 240 E N -1.495 118.646 120.200 -0.098 0.000 2.086 240 E HA -0.048 4.303 4.350 0.001 0.000 0.190 240 E C -0.085 176.177 176.600 -0.562 0.000 0.975 240 E CA 0.575 56.788 56.400 -0.312 0.000 0.813 240 E CB 0.220 29.762 29.700 -0.263 0.000 0.768 240 E HN 0.280 nan 8.360 nan 0.000 0.457 241 Y N 0.198 120.537 120.300 0.067 0.000 2.563 241 Y HA 0.159 4.710 4.550 0.001 0.000 0.351 241 Y C -1.928 174.021 175.900 0.082 0.000 1.087 241 Y CA -1.771 56.373 58.100 0.074 0.000 1.272 241 Y CB 1.501 40.018 38.460 0.095 0.000 1.095 241 Y HN 0.002 nan 8.280 nan 0.000 0.620 242 P HA -0.212 nan 4.420 nan 0.000 0.216 242 P C 0.870 178.243 177.300 0.121 0.000 1.153 242 P CA 1.732 64.905 63.100 0.122 0.000 0.858 242 P CB 0.622 32.366 31.700 0.074 0.000 0.789 243 E N -0.083 120.190 120.200 0.122 0.000 2.152 243 E HA -0.047 4.304 4.350 0.001 0.000 0.192 243 E C 2.217 178.861 176.600 0.073 0.000 0.983 243 E CA 0.880 57.329 56.400 0.081 0.000 0.818 243 E CB -0.792 28.948 29.700 0.066 0.000 0.758 243 E HN 0.288 nan 8.360 nan 0.000 0.467 244 S N 0.880 116.655 115.700 0.124 0.000 2.414 244 S HA 0.036 4.507 4.470 0.001 0.000 0.227 244 S C 2.059 176.767 174.600 0.179 0.000 1.022 244 S CA 0.686 58.950 58.200 0.106 0.000 0.958 244 S CB 0.008 63.293 63.200 0.142 0.000 0.797 244 S HN 0.376 nan 8.310 nan 0.000 0.493 245 A N 2.087 125.047 122.820 0.233 0.000 1.933 245 A HA -0.124 4.196 4.320 0.001 0.000 0.218 245 A C 1.990 179.640 177.584 0.109 0.000 1.175 245 A CA 1.372 53.547 52.037 0.228 0.000 0.628 245 A CB -0.404 18.734 19.000 0.230 0.000 0.814 245 A HN 0.427 nan 8.150 nan 0.000 0.444 246 K N -0.459 119.984 120.400 0.071 0.000 2.097 246 K HA -0.078 4.243 4.320 0.001 0.000 0.206 246 K C 1.826 178.413 176.600 -0.022 0.000 1.049 246 K CA 1.393 57.696 56.287 0.027 0.000 0.933 246 K CB -0.319 32.195 32.500 0.022 0.000 0.717 246 K HN 0.340 nan 8.250 nan 0.000 0.442 247 V N 0.384 120.254 119.914 -0.074 0.000 2.307 247 V HA -0.239 3.882 4.120 0.001 0.000 0.245 247 V C 1.844 177.798 176.094 -0.234 0.000 1.045 247 V CA 1.602 63.795 62.300 -0.178 0.000 1.024 247 V CB -0.560 31.091 31.823 -0.286 0.000 0.651 247 V HN 0.245 nan 8.190 nan 0.000 0.449 248 Y N 0.717 120.905 120.300 -0.187 0.000 2.224 248 Y HA -0.194 4.356 4.550 0.001 0.000 0.289 248 Y C 2.570 178.327 175.900 -0.238 0.000 1.146 248 Y CA 1.633 59.543 58.100 -0.316 0.000 1.182 248 Y CB -0.194 37.823 38.460 -0.739 0.000 0.983 248 Y HN 0.312 nan 8.280 nan 0.000 0.524 249 E N 0.143 120.332 120.200 -0.019 0.000 2.333 249 E HA -0.181 4.170 4.350 0.001 0.000 0.198 249 E C 1.590 178.206 176.600 0.026 0.000 1.007 249 E CA 0.822 57.237 56.400 0.024 0.000 0.845 249 E CB -0.106 29.621 29.700 0.046 0.000 0.766 249 E HN 0.489 nan 8.360 nan 0.000 0.507 250 K N 0.363 120.763 120.400 -0.001 0.000 2.432 250 K HA 0.046 4.367 4.320 0.001 0.000 0.196 250 K C 0.466 177.083 176.600 0.029 0.000 1.038 250 K CA 0.224 56.515 56.287 0.006 0.000 0.986 250 K CB 0.211 32.700 32.500 -0.018 0.000 0.782 250 K HN 0.113 nan 8.250 nan 0.000 0.485 251 L N 2.491 123.738 121.223 0.040 0.000 2.391 251 L HA 0.075 4.416 4.340 0.001 0.000 0.249 251 L C 0.815 177.782 176.870 0.161 0.000 1.308 251 L CA -0.226 54.676 54.840 0.104 0.000 1.209 251 L CB -0.016 42.082 42.059 0.064 0.000 1.401 251 L HN -0.056 nan 8.230 nan 0.000 0.416 252 K N 0.852 121.322 120.400 0.117 0.000 2.515 252 K HA -0.097 4.223 4.320 0.001 0.000 0.196 252 K C 1.117 177.784 176.600 0.111 0.000 1.038 252 K CA 0.517 56.865 56.287 0.102 0.000 0.967 252 K CB -0.022 32.516 32.500 0.063 0.000 0.780 252 K HN 0.586 nan 8.250 nan 0.000 0.483 253 D N -0.785 119.707 120.400 0.154 0.000 2.340 253 D HA -0.042 4.598 4.640 0.001 0.000 0.220 253 D C -0.042 176.286 176.300 0.046 0.000 1.039 253 D CA 0.112 54.163 54.000 0.085 0.000 0.866 253 D CB -0.128 40.711 40.800 0.066 0.000 0.913 253 D HN 0.137 nan 8.370 nan 0.000 0.523 254 H N -0.482 118.660 119.070 0.121 0.000 2.797 254 H HA 0.393 4.949 4.556 0.001 0.000 0.372 254 H C -0.616 174.788 175.328 0.127 0.000 1.168 254 H CA -0.928 55.224 56.048 0.173 0.000 1.163 254 H CB 1.836 31.735 29.762 0.227 0.000 1.778 254 H HN -0.101 nan 8.280 nan 0.000 0.551 255 M N 3.464 123.209 119.600 0.242 0.000 2.108 255 M HA 0.298 4.778 4.480 0.001 0.000 0.347 255 M C -1.474 174.933 176.300 0.178 0.000 1.326 255 M CA -0.354 55.036 55.300 0.150 0.000 1.126 255 M CB -0.040 32.614 32.600 0.089 0.000 1.606 255 M HN 0.404 nan 8.290 nan 0.000 0.462 256 L N 6.931 128.258 121.223 0.173 0.000 2.292 256 L HA 0.486 4.827 4.340 0.001 0.000 0.284 256 L C -0.617 176.316 176.870 0.105 0.000 1.065 256 L CA -0.375 54.590 54.840 0.207 0.000 0.806 256 L CB 1.086 43.313 42.059 0.280 0.000 1.175 256 L HN 0.711 nan 8.230 nan 0.000 0.431 257 I N 4.603 125.177 120.570 0.007 0.000 2.466 257 I HA 0.300 4.471 4.170 0.001 0.000 0.279 257 I C -2.399 173.497 176.117 -0.368 0.000 1.033 257 I CA -1.943 59.283 61.300 -0.124 0.000 1.123 257 I CB 1.880 39.823 38.000 -0.094 0.000 1.237 257 I HN 0.290 nan 8.210 nan 0.000 0.460 258 P HA 0.161 nan 4.420 nan 0.000 0.271 258 P C -0.787 176.357 177.300 -0.260 0.000 1.226 258 P CA -0.090 62.691 63.100 -0.532 0.000 0.765 258 P CB 0.963 32.512 31.700 -0.251 0.000 0.835 259 V N 3.524 123.311 119.914 -0.212 0.000 2.531 259 V HA 0.245 4.365 4.120 0.001 0.000 0.301 259 V C 0.106 176.188 176.094 -0.020 0.000 1.034 259 V CA -0.518 61.739 62.300 -0.070 0.000 0.865 259 V CB 1.984 33.806 31.823 -0.002 0.000 0.995 259 V HN 0.413 nan 8.190 nan 0.000 0.424 260 S N 3.503 119.200 115.700 -0.005 0.000 2.564 260 S HA 0.285 4.755 4.470 0.001 0.000 0.278 260 S C 0.767 175.379 174.600 0.019 0.000 1.333 260 S CA -0.305 57.897 58.200 0.004 0.000 1.048 260 S CB 0.362 63.558 63.200 -0.008 0.000 0.900 260 S HN 0.894 nan 8.310 nan 0.000 0.505 261 N N 0.441 119.155 118.700 0.025 0.000 2.127 261 N HA -0.034 4.707 4.740 0.001 0.000 0.229 261 N C 1.181 176.715 175.510 0.038 0.000 1.374 261 N CA 0.488 53.556 53.050 0.029 0.000 0.763 261 N CB 0.151 38.666 38.487 0.047 0.000 1.269 261 N HN 0.569 nan 8.380 nan 0.000 0.516 262 S N 0.631 116.341 115.700 0.017 0.000 2.374 262 S HA -0.131 4.340 4.470 0.001 0.000 0.227 262 S C 1.470 176.083 174.600 0.023 0.000 1.037 262 S CA 0.990 59.194 58.200 0.007 0.000 1.024 262 S CB -0.146 63.035 63.200 -0.030 0.000 0.861 262 S HN 0.211 nan 8.310 nan 0.000 0.456 263 E N 1.639 121.850 120.200 0.018 0.000 2.106 263 E HA 0.076 4.427 4.350 0.001 0.000 0.192 263 E C 2.219 178.859 176.600 0.067 0.000 0.984 263 E CA 0.819 57.237 56.400 0.030 0.000 0.806 263 E CB -0.538 29.166 29.700 0.006 0.000 0.750 263 E HN 0.567 nan 8.360 nan 0.000 0.458 264 L N 0.613 121.885 121.223 0.082 0.000 2.201 264 L HA -0.108 4.233 4.340 0.001 0.000 0.212 264 L C 2.485 179.434 176.870 0.131 0.000 1.105 264 L CA 0.908 55.853 54.840 0.175 0.000 0.775 264 L CB -0.315 41.877 42.059 0.221 0.000 0.913 264 L HN 0.151 nan 8.230 nan 0.000 0.440 265 E N 0.823 121.072 120.200 0.081 0.000 2.268 265 E HA -0.213 4.138 4.350 0.001 0.000 0.195 265 E C 1.928 178.555 176.600 0.045 0.000 0.995 265 E CA 0.811 57.245 56.400 0.057 0.000 0.836 265 E CB 0.198 29.956 29.700 0.095 0.000 0.763 265 E HN 0.390 nan 8.360 nan 0.000 0.491 266 K N -0.033 120.401 120.400 0.057 0.000 2.280 266 K HA -0.093 4.228 4.320 0.001 0.000 0.202 266 K C 1.423 178.049 176.600 0.044 0.000 1.047 266 K CA 1.278 57.595 56.287 0.049 0.000 0.942 266 K CB 0.233 32.765 32.500 0.054 0.000 0.739 266 K HN 0.157 nan 8.250 nan 0.000 0.457 267 V N -2.124 117.823 119.914 0.056 0.000 2.982 267 V HA 0.190 4.311 4.120 0.001 0.000 0.368 267 V C -0.718 175.317 176.094 -0.098 0.000 1.350 267 V CA -0.461 61.862 62.300 0.038 0.000 1.251 267 V CB -0.230 31.686 31.823 0.155 0.000 1.284 267 V HN 0.158 nan 8.190 nan 0.000 0.533 268 D N 0.195 120.534 120.400 -0.102 0.000 3.059 268 D HA -0.142 4.498 4.640 0.001 0.000 0.220 268 D C 0.824 176.936 176.300 -0.313 0.000 1.169 268 D CA 1.617 55.516 54.000 -0.169 0.000 0.902 268 D CB -1.222 39.468 40.800 -0.183 0.000 1.116 268 D HN 0.892 nan 8.370 nan 0.000 0.417 269 G N 0.341 108.904 108.800 -0.395 0.000 2.327 269 G HA2 0.548 4.509 3.960 0.001 0.000 0.302 269 G HA3 0.548 4.509 3.960 0.001 0.000 0.302 269 G C 0.531 175.372 174.900 -0.099 0.000 1.113 269 G CA -0.477 44.291 45.100 -0.554 0.000 0.921 269 G HN 0.126 nan 8.290 nan 0.000 0.425 270 L N 1.716 122.902 121.223 -0.060 0.000 2.578 270 L HA 0.413 4.754 4.340 0.001 0.000 0.259 270 L C 1.789 178.691 176.870 0.054 0.000 1.082 270 L CA -1.066 53.787 54.840 0.022 0.000 0.843 270 L CB 0.764 42.835 42.059 0.021 0.000 1.535 270 L HN 0.385 nan 8.230 nan 0.000 0.510 271 L N -0.237 121.036 121.223 0.083 0.000 2.017 271 L HA -0.190 4.150 4.340 0.001 0.000 0.208 271 L C 2.679 179.674 176.870 0.209 0.000 1.073 271 L CA 2.040 56.970 54.840 0.151 0.000 0.745 271 L CB -0.792 41.368 42.059 0.168 0.000 0.894 271 L HN 0.930 nan 8.230 nan 0.000 0.432 272 T N -3.534 111.109 114.554 0.147 0.000 2.915 272 T HA -0.173 4.178 4.350 0.001 0.000 0.269 272 T C 1.899 176.691 174.700 0.153 0.000 1.071 272 T CA 1.160 63.348 62.100 0.147 0.000 1.132 272 T CB -1.013 67.907 68.868 0.087 0.000 0.878 272 T HN 0.375 nan 8.240 nan 0.000 0.479 273 C N 1.660 121.038 119.300 0.130 0.000 2.410 273 C HA 0.026 4.486 4.460 0.001 0.000 0.281 273 C C 2.931 178.090 174.990 0.282 0.000 1.318 273 C CA 0.764 59.884 59.018 0.169 0.000 1.776 273 C CB -1.577 26.224 27.740 0.101 0.000 1.942 273 C HN 0.541 nan 8.230 nan 0.000 0.508 274 S N 0.478 116.312 115.700 0.224 0.000 2.634 274 S HA 0.129 4.599 4.470 0.001 0.000 0.221 274 S C 0.514 175.281 174.600 0.279 0.000 0.952 274 S CA 0.244 58.538 58.200 0.156 0.000 0.930 274 S CB -0.217 62.844 63.200 -0.232 0.000 0.780 274 S HN 0.834 nan 8.310 nan 0.000 0.498 275 S N -0.442 115.424 115.700 0.277 0.000 2.565 275 S HA 0.674 5.145 4.470 0.001 0.000 0.269 275 S C -1.208 173.472 174.600 0.132 0.000 1.153 275 S CA -0.789 57.542 58.200 0.218 0.000 0.835 275 S CB 1.658 64.990 63.200 0.219 0.000 1.122 275 S HN -0.104 nan 8.310 nan 0.000 0.462 276 V N 2.236 122.205 119.914 0.092 0.000 2.407 276 V HA 0.467 4.587 4.120 0.001 0.000 0.291 276 V C -0.695 175.423 176.094 0.041 0.000 1.018 276 V CA -0.566 61.772 62.300 0.062 0.000 0.842 276 V CB 1.179 33.036 31.823 0.057 0.000 0.996 276 V HN 0.852 nan 8.190 nan 0.000 0.426 277 L N 6.077 127.313 121.223 0.021 0.000 2.325 277 L HA 0.660 5.000 4.340 0.001 0.000 0.279 277 L C -0.790 176.081 176.870 0.000 0.000 1.054 277 L CA -0.374 54.466 54.840 -0.000 0.000 0.804 277 L CB 1.560 43.599 42.059 -0.033 0.000 1.200 277 L HN 0.460 nan 8.230 nan 0.000 0.436 278 I N 2.246 122.826 120.570 0.017 0.000 2.647 278 I HA 0.289 4.459 4.170 0.001 0.000 0.295 278 I C -0.319 175.816 176.117 0.030 0.000 1.078 278 I CA -0.275 61.034 61.300 0.014 0.000 1.048 278 I CB 2.040 40.045 38.000 0.008 0.000 1.239 278 I HN 0.503 nan 8.210 nan 0.000 0.421 279 N N 5.179 123.886 118.700 0.011 0.000 2.511 279 N HA 0.289 5.030 4.740 0.001 0.000 0.249 279 N C -0.704 174.818 175.510 0.021 0.000 0.971 279 N CA -0.553 52.512 53.050 0.024 0.000 0.938 279 N CB 0.817 39.309 38.487 0.008 0.000 1.131 279 N HN 0.415 nan 8.380 nan 0.000 0.505 280 K N 0.000 120.426 120.400 0.043 0.000 2.780 280 K HA 0.000 4.321 4.320 0.001 0.000 0.191 280 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 280 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543