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 2c37_1_S DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 S N 2.826 118.526 115.700 0.000 0.000 2.456 2 S HA 0.960 5.430 4.470 -0.000 0.000 0.316 2 S C -0.989 173.611 174.600 -0.001 0.000 1.089 2 S CA -0.031 58.169 58.200 -0.000 0.000 1.101 2 S CB 0.710 63.910 63.200 -0.001 0.000 0.995 2 S HN 0.830 nan 8.310 nan 0.000 0.468 3 S N 3.109 118.808 115.700 -0.002 0.000 2.568 3 S HA 0.557 5.027 4.470 -0.000 0.000 0.293 3 S C -0.475 174.122 174.600 -0.005 0.000 1.089 3 S CA -0.931 57.267 58.200 -0.003 0.000 0.945 3 S CB 1.030 64.228 63.200 -0.003 0.000 1.077 3 S HN 0.634 nan 8.310 nan 0.000 0.485 4 T N 4.153 118.704 114.554 -0.005 0.000 2.831 4 T HA 0.202 4.552 4.350 -0.000 0.000 0.291 4 T C -2.141 172.553 174.700 -0.009 0.000 0.981 4 T CA -0.378 61.718 62.100 -0.006 0.000 1.174 4 T CB -0.741 68.124 68.868 -0.006 0.000 0.929 4 T HN 0.525 nan 8.240 nan 0.000 0.532 5 P HA 0.106 nan 4.420 nan 0.000 0.266 5 P C 0.699 177.988 177.300 -0.018 0.000 1.215 5 P CA -0.181 62.909 63.100 -0.017 0.000 0.763 5 P CB 0.742 32.428 31.700 -0.024 0.000 0.806 6 S N 2.453 118.143 115.700 -0.016 0.000 2.496 6 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 6 S C 1.272 175.860 174.600 -0.019 0.000 0.996 6 S CA 0.532 58.723 58.200 -0.015 0.000 0.927 6 S CB -0.829 62.364 63.200 -0.012 0.000 0.774 6 S HN 0.514 nan 8.310 nan 0.000 0.524 7 N N 1.388 120.073 118.700 -0.025 0.000 2.409 7 N HA 0.084 4.824 4.740 -0.000 0.000 0.179 7 N C 0.840 176.329 175.510 -0.036 0.000 1.032 7 N CA 0.734 53.766 53.050 -0.030 0.000 0.898 7 N CB -1.260 37.205 38.487 -0.037 0.000 0.971 7 N HN 0.621 nan 8.380 nan 0.000 0.441 8 Q N 0.984 120.762 119.800 -0.036 0.000 2.368 8 Q HA -0.056 4.284 4.340 -0.000 0.000 0.331 8 Q C -0.215 175.765 176.000 -0.035 0.000 1.086 8 Q CA 0.378 56.157 55.803 -0.040 0.000 1.031 8 Q CB -0.500 28.220 28.738 -0.030 0.000 1.125 8 Q HN 0.427 nan 8.270 nan 0.000 0.389 9 N N 1.014 119.690 118.700 -0.040 0.000 2.549 9 N HA 0.308 5.048 4.740 -0.000 0.000 0.267 9 N C -0.075 175.421 175.510 -0.023 0.000 1.182 9 N CA 0.626 53.657 53.050 -0.032 0.000 1.019 9 N CB -0.116 38.350 38.487 -0.035 0.000 1.380 9 N HN 0.907 nan 8.380 nan 0.000 0.505 10 I N 2.942 123.501 120.570 -0.019 0.000 2.581 10 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 10 I C 0.680 176.789 176.117 -0.014 0.000 1.129 10 I CA -0.139 61.152 61.300 -0.014 0.000 1.397 10 I CB -0.510 37.483 38.000 -0.013 0.000 1.399 10 I HN 0.530 nan 8.210 nan 0.000 0.537 11 I N 8.219 128.781 120.570 -0.014 0.000 2.312 11 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 11 I C -1.988 174.119 176.117 -0.017 0.000 1.008 11 I CA -2.071 59.220 61.300 -0.015 0.000 1.226 11 I CB 1.498 39.489 38.000 -0.015 0.000 1.371 11 I HN 0.604 nan 8.210 nan 0.000 0.468 12 P HA 0.091 nan 4.420 nan 0.000 0.266 12 P C 0.852 178.139 177.300 -0.021 0.000 1.193 12 P CA 0.003 63.093 63.100 -0.017 0.000 0.770 12 P CB 0.579 32.270 31.700 -0.016 0.000 0.836 13 I N 1.316 121.875 120.570 -0.018 0.000 2.194 13 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 13 I C 1.761 177.862 176.117 -0.026 0.000 1.093 13 I CA 1.473 62.761 61.300 -0.019 0.000 1.355 13 I CB -0.744 37.248 38.000 -0.014 0.000 1.046 13 I HN 0.299 nan 8.210 nan 0.000 0.413 14 I N 0.958 121.514 120.570 -0.024 0.000 2.208 14 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 14 I C 2.551 178.646 176.117 -0.037 0.000 1.097 14 I CA 1.724 63.008 61.300 -0.026 0.000 1.363 14 I CB -0.704 37.284 38.000 -0.021 0.000 1.051 14 I HN 0.149 nan 8.210 nan 0.000 0.413 15 K N 1.085 121.463 120.400 -0.037 0.000 2.148 15 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 15 K C 2.260 178.817 176.600 -0.070 0.000 1.050 15 K CA 1.180 57.438 56.287 -0.048 0.000 0.942 15 K CB -0.023 32.454 32.500 -0.038 0.000 0.724 15 K HN 0.189 nan 8.250 nan 0.000 0.446 16 K N 0.961 121.322 120.400 -0.065 0.000 2.026 16 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 16 K C 1.666 178.199 176.600 -0.113 0.000 1.048 16 K CA 1.822 58.058 56.287 -0.086 0.000 0.929 16 K CB 0.021 32.489 32.500 -0.054 0.000 0.713 16 K HN 0.217 nan 8.250 nan 0.000 0.439 17 E N 0.112 120.265 120.200 -0.078 0.000 2.118 17 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 17 E C 2.114 178.654 176.600 -0.100 0.000 0.992 17 E CA 1.173 57.529 56.400 -0.073 0.000 0.804 17 E CB -0.025 29.651 29.700 -0.041 0.000 0.741 17 E HN 0.199 nan 8.360 nan 0.000 0.458 18 S N 0.558 116.200 115.700 -0.096 0.000 2.368 18 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 18 S C 1.961 176.462 174.600 -0.166 0.000 1.044 18 S CA 1.164 59.302 58.200 -0.103 0.000 1.062 18 S CB -0.191 62.960 63.200 -0.082 0.000 0.931 18 S HN 0.200 nan 8.310 nan 0.000 0.440 19 I N 0.593 121.019 120.570 -0.240 0.000 2.286 19 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 19 I C 2.149 177.834 176.117 -0.721 0.000 1.104 19 I CA 0.683 61.725 61.300 -0.429 0.000 1.397 19 I CB -0.430 37.311 38.000 -0.432 0.000 1.072 19 I HN 0.139 nan 8.210 nan 0.000 0.417 20 V N 0.294 119.883 119.914 -0.541 0.000 2.287 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 20 V C 2.550 178.486 176.094 -0.264 0.000 1.053 20 V CA 2.255 64.298 62.300 -0.428 0.000 1.027 20 V CB -0.762 30.991 31.823 -0.117 0.000 0.646 20 V HN 0.386 nan 8.190 nan 0.000 0.447 21 S N -0.048 115.555 115.700 -0.162 0.000 2.407 21 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 21 S C 1.829 176.378 174.600 -0.084 0.000 1.036 21 S CA 1.669 59.818 58.200 -0.084 0.000 1.013 21 S CB -0.387 62.777 63.200 -0.061 0.000 0.820 21 S HN 0.487 nan 8.310 nan 0.000 0.476 22 L N -0.457 120.692 121.223 -0.123 0.000 2.131 22 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 22 L C 2.042 178.944 176.870 0.054 0.000 1.087 22 L CA 0.710 55.531 54.840 -0.032 0.000 0.767 22 L CB -0.406 41.644 42.059 -0.015 0.000 0.917 22 L HN 0.244 nan 8.230 nan 0.000 0.441 23 F N 0.602 120.361 119.950 -0.318 0.000 2.216 23 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 23 F C 2.594 178.001 175.800 -0.655 0.000 1.085 23 F CA 1.046 58.703 58.000 -0.571 0.000 1.326 23 F CB -0.793 37.637 39.000 -0.950 0.000 1.027 23 F HN 0.224 nan 8.300 nan 0.000 0.497 24 E N 0.366 120.399 120.200 -0.278 0.000 2.204 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 24 E C 1.410 178.022 176.600 0.020 0.000 0.990 24 E CA 0.909 57.291 56.400 -0.030 0.000 0.821 24 E CB 0.134 29.882 29.700 0.080 0.000 0.750 24 E HN 0.183 nan 8.360 nan 0.000 0.477 25 K N -0.722 119.672 120.400 -0.009 0.000 2.374 25 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 25 K C 0.761 177.359 176.600 -0.003 0.000 1.023 25 K CA 0.673 56.964 56.287 0.007 0.000 1.103 25 K CB 0.898 33.402 32.500 0.006 0.000 0.848 25 K HN 0.223 nan 8.250 nan 0.000 0.528 26 G N 2.326 111.109 108.800 -0.029 0.000 2.256 26 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.272 26 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.272 26 G C -0.151 174.722 174.900 -0.046 0.000 1.076 26 G CA 0.433 45.502 45.100 -0.051 0.000 0.882 26 G HN 0.400 nan 8.290 nan 0.000 0.497 27 I N -1.638 118.924 120.570 -0.012 0.000 3.004 27 I HA 0.728 4.898 4.170 -0.000 0.000 0.305 27 I C -0.240 175.938 176.117 0.100 0.000 1.312 27 I CA -1.505 59.802 61.300 0.012 0.000 0.992 27 I CB 1.408 39.416 38.000 0.014 0.000 1.282 27 I HN 0.184 nan 8.210 nan 0.000 0.449 28 R N 3.426 123.979 120.500 0.088 0.000 2.923 28 R HA 0.447 4.787 4.340 -0.000 0.000 0.252 28 R C 0.248 176.603 176.300 0.092 0.000 1.130 28 R CA -0.756 55.448 56.100 0.173 0.000 1.043 28 R CB 0.945 31.331 30.300 0.144 0.000 1.205 28 R HN 0.596 nan 8.270 nan 0.000 0.495 29 Q N 0.941 120.792 119.800 0.084 0.000 2.077 29 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 29 Q C 1.095 177.113 176.000 0.030 0.000 0.989 29 Q CA 2.234 58.059 55.803 0.037 0.000 0.853 29 Q CB -0.148 28.605 28.738 0.025 0.000 0.907 29 Q HN 0.622 nan 8.270 nan 0.000 0.418 30 D N -1.385 119.036 120.400 0.035 0.000 2.363 30 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 30 D C 1.104 177.417 176.300 0.021 0.000 0.994 30 D CA 0.964 54.979 54.000 0.025 0.000 0.890 30 D CB -0.017 40.798 40.800 0.025 0.000 0.906 30 D HN 0.388 nan 8.370 nan 0.000 0.530 31 G N 0.667 109.481 108.800 0.023 0.000 2.176 31 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 31 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 31 G C 0.345 175.250 174.900 0.008 0.000 0.986 31 G CA 0.045 45.154 45.100 0.016 0.000 0.643 31 G HN 0.730 nan 8.290 nan 0.000 0.522 32 R N 0.404 120.907 120.500 0.005 0.000 2.583 32 R HA 0.713 5.053 4.340 -0.000 0.000 0.268 32 R C 0.232 176.513 176.300 -0.031 0.000 1.101 32 R CA -0.547 55.548 56.100 -0.009 0.000 1.180 32 R CB 1.007 31.302 30.300 -0.009 0.000 1.128 32 R HN 0.173 nan 8.270 nan 0.000 0.568 33 K N 0.525 120.900 120.400 -0.042 0.000 2.102 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.244 33 K C 1.291 177.820 176.600 -0.119 0.000 1.021 33 K CA -0.484 55.762 56.287 -0.068 0.000 0.913 33 K CB 0.605 33.076 32.500 -0.048 0.000 1.062 33 K HN 0.487 nan 8.250 nan 0.000 0.485 34 L N 0.786 121.911 121.223 -0.163 0.000 2.265 34 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 34 L C 1.944 178.713 176.870 -0.168 0.000 1.117 34 L CA 1.375 56.070 54.840 -0.242 0.000 0.782 34 L CB -0.737 41.167 42.059 -0.259 0.000 0.914 34 L HN 0.826 nan 8.230 nan 0.000 0.441 35 T N -5.937 108.553 114.554 -0.106 0.000 3.054 35 T HA 0.133 4.483 4.350 -0.000 0.000 0.255 35 T C 0.443 175.113 174.700 -0.050 0.000 1.035 35 T CA -0.530 61.526 62.100 -0.073 0.000 0.941 35 T CB 0.017 68.860 68.868 -0.043 0.000 1.026 35 T HN -0.046 nan 8.240 nan 0.000 0.533 36 D N 1.184 121.549 120.400 -0.058 0.000 2.304 36 D HA 0.345 4.985 4.640 -0.000 0.000 0.247 36 D C -0.704 175.574 176.300 -0.038 0.000 1.089 36 D CA -0.317 53.678 54.000 -0.009 0.000 0.910 36 D CB 0.680 41.476 40.800 -0.007 0.000 1.199 36 D HN 0.260 nan 8.370 nan 0.000 0.426 37 Y N 0.721 121.016 120.300 -0.009 0.000 2.316 37 Y HA 0.237 4.787 4.550 0.000 0.000 0.324 37 Y C 1.414 177.314 175.900 0.000 0.000 1.267 37 Y CA -0.294 57.805 58.100 -0.001 0.000 1.311 37 Y CB 0.930 39.392 38.460 0.003 0.000 1.267 37 Y HN 0.080 nan 8.280 nan 0.000 0.516 38 R N 2.222 122.828 120.500 0.178 0.000 2.707 38 R HA 0.199 4.539 4.340 -0.000 0.000 0.270 38 R C -2.399 173.979 176.300 0.130 0.000 1.083 38 R CA -1.539 54.631 56.100 0.116 0.000 1.182 38 R CB -0.240 30.109 30.300 0.082 0.000 1.084 38 R HN 0.382 nan 8.270 nan 0.000 0.528 39 P HA -0.033 nan 4.420 nan 0.000 0.265 39 P C -1.201 176.130 177.300 0.051 0.000 1.193 39 P CA 0.039 63.176 63.100 0.062 0.000 0.765 39 P CB 0.456 32.182 31.700 0.044 0.000 0.823 40 L N 2.937 124.187 121.223 0.046 0.000 2.333 40 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 40 L C -0.559 176.299 176.870 -0.019 0.000 1.004 40 L CA 0.051 54.888 54.840 -0.004 0.000 0.820 40 L CB 1.571 43.612 42.059 -0.031 0.000 1.247 40 L HN 0.157 nan 8.230 nan 0.000 0.416 41 S N 5.772 121.412 115.700 -0.100 0.000 2.473 41 S HA 0.735 5.205 4.470 -0.000 0.000 0.307 41 S C -0.609 173.815 174.600 -0.294 0.000 1.094 41 S CA -0.405 57.724 58.200 -0.119 0.000 1.070 41 S CB 0.989 64.161 63.200 -0.047 0.000 1.019 41 S HN 0.513 nan 8.310 nan 0.000 0.480 42 I N 2.681 122.994 120.570 -0.429 0.000 2.447 42 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 42 I C -0.539 175.539 176.117 -0.066 0.000 1.023 42 I CA -0.449 60.667 61.300 -0.307 0.000 1.083 42 I CB 2.261 39.985 38.000 -0.460 0.000 1.245 42 I HN 0.413 nan 8.210 nan 0.000 0.434 43 T N 6.987 121.517 114.554 -0.040 0.000 2.788 43 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 43 T C -0.023 174.719 174.700 0.070 0.000 1.009 43 T CA -0.452 61.671 62.100 0.039 0.000 0.949 43 T CB 0.740 69.639 68.868 0.051 0.000 0.946 43 T HN 0.263 nan 8.240 nan 0.000 0.453 44 L N 2.547 123.820 121.223 0.082 0.000 2.418 44 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 44 L C 0.911 177.843 176.870 0.102 0.000 1.143 44 L CA -0.328 54.562 54.840 0.084 0.000 0.809 44 L CB 0.291 42.392 42.059 0.070 0.000 1.124 44 L HN 0.712 nan 8.230 nan 0.000 0.456 45 D N 0.080 120.537 120.400 0.095 0.000 2.772 45 D HA -0.303 4.337 4.640 -0.000 0.000 0.233 45 D C 0.532 176.886 176.300 0.090 0.000 1.143 45 D CA 0.754 54.800 54.000 0.077 0.000 0.700 45 D CB -0.838 39.990 40.800 0.047 0.000 1.076 45 D HN 0.570 nan 8.370 nan 0.000 0.430 46 Y N 0.125 120.432 120.300 0.011 0.000 2.263 46 Y HA 0.249 4.799 4.550 0.000 0.000 0.292 46 Y C 1.268 177.169 175.900 0.001 0.000 1.130 46 Y CA 1.450 59.553 58.100 0.006 0.000 1.179 46 Y CB 0.168 38.631 38.460 0.005 0.000 0.998 46 Y HN 0.235 nan 8.280 nan 0.000 0.532 47 A N 1.421 124.273 122.820 0.052 0.000 2.366 47 A HA 0.287 4.607 4.320 -0.000 0.000 0.322 47 A C 0.945 178.511 177.584 -0.030 0.000 1.397 47 A CA -0.676 51.347 52.037 -0.024 0.000 0.984 47 A CB 0.225 19.256 19.000 0.051 0.000 1.149 47 A HN 0.255 nan 8.150 nan 0.000 0.540 48 K N 1.965 122.321 120.400 -0.073 0.000 2.097 48 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 48 K C 1.090 177.685 176.600 -0.008 0.000 1.049 48 K CA 1.467 57.730 56.287 -0.039 0.000 0.933 48 K CB -0.061 32.404 32.500 -0.057 0.000 0.717 48 K HN 0.666 nan 8.250 nan 0.000 0.442 49 K N 0.660 121.051 120.400 -0.016 0.000 2.525 49 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 49 K C 0.316 176.927 176.600 0.019 0.000 1.029 49 K CA -0.127 56.158 56.287 -0.003 0.000 1.029 49 K CB 0.252 32.739 32.500 -0.022 0.000 0.814 49 K HN 0.091 nan 8.250 nan 0.000 0.503 50 A N 0.622 123.459 122.820 0.029 0.000 2.302 50 A HA 0.137 4.457 4.320 -0.000 0.000 0.285 50 A C 0.119 177.749 177.584 0.076 0.000 1.105 50 A CA -0.589 51.479 52.037 0.051 0.000 0.816 50 A CB 0.548 19.577 19.000 0.049 0.000 1.067 50 A HN 0.066 nan 8.150 nan 0.000 0.489 51 D N 0.581 121.037 120.400 0.093 0.000 2.178 51 D HA 0.181 4.821 4.640 -0.000 0.000 0.202 51 D C 0.878 177.191 176.300 0.020 0.000 0.974 51 D CA 2.090 56.147 54.000 0.095 0.000 0.841 51 D CB 0.119 40.970 40.800 0.086 0.000 0.953 51 D HN 0.748 nan 8.370 nan 0.000 0.478 52 G N -1.147 107.670 108.800 0.029 0.000 2.742 52 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 52 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 52 G C -1.204 173.727 174.900 0.051 0.000 1.436 52 G CA -0.287 44.828 45.100 0.024 0.000 0.928 52 G HN 0.116 nan 8.290 nan 0.000 0.520 53 S N -0.813 114.925 115.700 0.062 0.000 2.588 53 S HA 0.947 5.417 4.470 -0.000 0.000 0.269 53 S C -0.802 173.851 174.600 0.088 0.000 1.157 53 S CA -0.190 58.059 58.200 0.082 0.000 0.824 53 S CB 1.809 65.067 63.200 0.097 0.000 1.126 53 S HN 2.451 nan 8.310 nan 0.000 0.464 54 A N 0.660 123.530 122.820 0.084 0.000 2.488 54 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 54 A C -1.761 175.830 177.584 0.011 0.000 1.045 54 A CA -0.563 51.507 52.037 0.054 0.000 0.703 54 A CB 1.466 20.484 19.000 0.031 0.000 1.271 54 A HN 1.256 nan 8.150 nan 0.000 0.400 55 L N 2.982 124.174 121.223 -0.051 0.000 2.265 55 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 55 L C -0.918 175.864 176.870 -0.147 0.000 1.033 55 L CA -0.246 54.488 54.840 -0.176 0.000 0.814 55 L CB 1.445 43.231 42.059 -0.455 0.000 1.203 55 L HN 0.449 nan 8.230 nan 0.000 0.423 56 V N 5.653 125.493 119.914 -0.123 0.000 2.370 56 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 56 V C -0.187 175.842 176.094 -0.107 0.000 1.023 56 V CA -0.754 61.474 62.300 -0.121 0.000 0.857 56 V CB 1.432 33.198 31.823 -0.095 0.000 0.985 56 V HN 0.643 nan 8.190 nan 0.000 0.443 57 K N 5.099 125.436 120.400 -0.105 0.000 2.293 57 K HA 0.596 4.916 4.320 -0.000 0.000 0.267 57 K C -1.108 175.464 176.600 -0.047 0.000 1.010 57 K CA -0.644 55.601 56.287 -0.069 0.000 0.875 57 K CB 1.836 34.300 32.500 -0.059 0.000 1.106 57 K HN 0.420 nan 8.250 nan 0.000 0.450 58 L N 3.367 124.575 121.223 -0.024 0.000 2.366 58 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 58 L C 0.482 177.367 176.870 0.026 0.000 1.010 58 L CA 0.625 55.474 54.840 0.015 0.000 0.879 58 L CB 0.672 42.753 42.059 0.038 0.000 1.228 58 L HN 0.898 nan 8.230 nan 0.000 0.439 59 G N 3.320 112.139 108.800 0.032 0.000 2.591 59 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.298 59 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.298 59 G C 0.708 175.617 174.900 0.015 0.000 1.195 59 G CA 0.719 45.836 45.100 0.027 0.000 0.989 59 G HN 1.130 nan 8.290 nan 0.000 0.551 60 T N -1.756 112.809 114.554 0.018 0.000 3.107 60 T HA 0.411 4.761 4.350 -0.000 0.000 0.249 60 T C 0.991 175.696 174.700 0.008 0.000 1.096 60 T CA 1.426 63.536 62.100 0.016 0.000 1.012 60 T CB -0.051 68.834 68.868 0.029 0.000 0.977 60 T HN 0.752 nan 8.240 nan 0.000 0.527 61 T N 3.298 117.847 114.554 -0.008 0.000 2.794 61 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 61 T C -0.311 174.362 174.700 -0.044 0.000 0.949 61 T CA -0.163 61.913 62.100 -0.041 0.000 1.101 61 T CB 0.692 69.513 68.868 -0.078 0.000 0.905 61 T HN 0.291 nan 8.240 nan 0.000 0.516 62 M N 3.557 123.130 119.600 -0.046 0.000 2.321 62 M HA 0.508 4.988 4.480 -0.000 0.000 0.315 62 M C -1.263 175.010 176.300 -0.046 0.000 1.052 62 M CA -0.843 54.426 55.300 -0.052 0.000 0.936 62 M CB 2.055 34.627 32.600 -0.047 0.000 1.639 62 M HN 0.292 nan 8.290 nan 0.000 0.433 63 V N 4.458 124.341 119.914 -0.051 0.000 2.577 63 V HA 0.468 4.588 4.120 -0.000 0.000 0.303 63 V C -1.118 174.966 176.094 -0.016 0.000 1.042 63 V CA -0.814 61.474 62.300 -0.020 0.000 0.872 63 V CB 2.199 34.007 31.823 -0.025 0.000 0.998 63 V HN 0.690 nan 8.190 nan 0.000 0.423 64 L N 4.927 126.173 121.223 0.038 0.000 2.294 64 L HA 0.909 5.249 4.340 -0.000 0.000 0.283 64 L C 0.192 177.133 176.870 0.118 0.000 1.015 64 L CA -0.050 54.820 54.840 0.050 0.000 0.831 64 L CB 0.978 43.070 42.059 0.054 0.000 1.217 64 L HN 0.787 nan 8.230 nan 0.000 0.420 65 A N 3.435 126.310 122.820 0.092 0.000 2.312 65 A HA 0.931 5.251 4.320 -0.000 0.000 0.328 65 A C -0.030 177.619 177.584 0.109 0.000 1.158 65 A CA 0.061 52.166 52.037 0.114 0.000 0.821 65 A CB 1.140 20.190 19.000 0.083 0.000 1.170 65 A HN 0.930 nan 8.150 nan 0.000 0.490 66 G N 0.165 109.039 108.800 0.123 0.000 2.719 66 G HA2 0.602 4.562 3.960 -0.000 0.000 0.298 66 G HA3 0.602 4.562 3.960 -0.000 0.000 0.298 66 G C -0.521 174.448 174.900 0.116 0.000 1.411 66 G CA 0.117 45.279 45.100 0.103 0.000 0.991 66 G HN 1.170 nan 8.290 nan 0.000 0.509 67 T N -1.317 113.296 114.554 0.098 0.000 2.925 67 T HA 0.801 5.151 4.350 -0.000 0.000 0.285 67 T C -0.534 174.242 174.700 0.127 0.000 1.021 67 T CA -0.843 61.325 62.100 0.113 0.000 1.042 67 T CB 2.406 71.312 68.868 0.064 0.000 1.037 67 T HN 0.429 nan 8.240 nan 0.000 0.481 68 K N 1.190 121.704 120.400 0.190 0.000 2.535 68 K HA 0.641 4.961 4.320 -0.000 0.000 0.250 68 K C -1.824 174.958 176.600 0.303 0.000 0.948 68 K CA -0.608 55.802 56.287 0.205 0.000 0.796 68 K CB 1.439 34.036 32.500 0.161 0.000 1.216 68 K HN 0.493 nan 8.250 nan 0.000 0.432 69 L N 2.718 124.090 121.223 0.248 0.000 2.307 69 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 69 L C -0.518 176.645 176.870 0.488 0.000 1.023 69 L CA 0.015 55.035 54.840 0.300 0.000 0.810 69 L CB 1.628 43.677 42.059 -0.018 0.000 1.231 69 L HN 0.638 nan 8.230 nan 0.000 0.423 70 E N 2.725 123.285 120.200 0.601 0.000 2.383 70 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 70 E C -1.209 175.600 176.600 0.349 0.000 0.918 70 E CA -0.747 55.942 56.400 0.481 0.000 0.764 70 E CB 2.662 32.616 29.700 0.423 0.000 1.252 70 E HN 0.364 nan 8.360 nan 0.000 0.449 71 I N 2.237 122.859 120.570 0.086 0.000 2.371 71 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 71 I C -0.348 175.745 176.117 -0.040 0.000 1.028 71 I CA 0.096 61.305 61.300 -0.152 0.000 1.345 71 I CB 0.601 38.408 38.000 -0.322 0.000 1.407 71 I HN 0.283 nan 8.210 nan 0.000 0.501 72 D N 4.684 125.056 120.400 -0.048 0.000 2.601 72 D HA 0.320 4.960 4.640 -0.000 0.000 0.230 72 D C -0.154 176.115 176.300 -0.052 0.000 1.106 72 D CA -0.518 53.470 54.000 -0.019 0.000 0.873 72 D CB 1.867 42.679 40.800 0.021 0.000 1.515 72 D HN 0.406 nan 8.370 nan 0.000 0.468 73 K N 1.660 122.027 120.400 -0.055 0.000 2.401 73 K HA 0.349 4.669 4.320 -0.000 0.000 0.278 73 K C -2.256 174.312 176.600 -0.053 0.000 1.018 73 K CA -0.969 55.283 56.287 -0.057 0.000 0.981 73 K CB -0.683 31.780 32.500 -0.061 0.000 0.933 73 K HN 0.265 nan 8.250 nan 0.000 0.477 74 P HA 0.120 nan 4.420 nan 0.000 0.272 74 P C -0.571 176.763 177.300 0.057 0.000 1.240 74 P CA -0.391 62.745 63.100 0.060 0.000 0.791 74 P CB 0.208 31.945 31.700 0.061 0.000 0.978 75 Y N -0.907 119.380 120.300 -0.023 0.000 2.607 75 Y HA 0.068 4.618 4.550 -0.000 0.000 0.348 75 Y C 2.512 178.403 175.900 -0.015 0.000 1.261 75 Y CA 0.710 58.798 58.100 -0.019 0.000 1.480 75 Y CB -0.128 38.319 38.460 -0.022 0.000 1.358 75 Y HN 0.501 nan 8.280 nan 0.000 0.630 76 E N 0.942 121.218 120.200 0.126 0.000 2.072 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 76 E C 1.591 178.244 176.600 0.088 0.000 0.982 76 E CA 1.429 57.874 56.400 0.076 0.000 0.803 76 E CB -1.352 28.375 29.700 0.045 0.000 0.755 76 E HN 0.858 nan 8.360 nan 0.000 0.453 77 D N 0.142 120.617 120.400 0.124 0.000 2.363 77 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 77 D C 1.318 177.640 176.300 0.036 0.000 1.020 77 D CA 1.333 55.375 54.000 0.069 0.000 0.892 77 D CB -0.267 40.568 40.800 0.059 0.000 0.900 77 D HN 0.627 nan 8.370 nan 0.000 0.531 78 T N -3.296 111.298 114.554 0.065 0.000 3.446 78 T HA 0.450 4.800 4.350 -0.000 0.000 0.289 78 T C -2.638 172.092 174.700 0.050 0.000 1.203 78 T CA -0.824 61.287 62.100 0.020 0.000 1.645 78 T CB 1.535 70.366 68.868 -0.062 0.000 0.841 78 T HN -0.076 nan 8.240 nan 0.000 0.617 79 P HA 0.098 nan 4.420 nan 0.000 0.222 79 P C 0.523 177.837 177.300 0.024 0.000 1.153 79 P CA 0.621 63.742 63.100 0.035 0.000 0.798 79 P CB 0.155 31.868 31.700 0.021 0.000 0.796 80 N N 0.062 118.771 118.700 0.015 0.000 2.535 80 N HA 0.167 4.907 4.740 -0.000 0.000 0.294 80 N C -0.293 175.221 175.510 0.008 0.000 1.408 80 N CA 0.105 53.161 53.050 0.010 0.000 0.927 80 N CB 0.627 39.117 38.487 0.005 0.000 1.276 80 N HN 0.295 nan 8.380 nan 0.000 0.505 81 Q N -0.609 119.200 119.800 0.014 0.000 2.315 81 Q HA 0.460 4.800 4.340 -0.000 0.000 0.273 81 Q C 0.070 176.087 176.000 0.029 0.000 1.053 81 Q CA -0.805 55.002 55.803 0.008 0.000 0.817 81 Q CB 2.527 31.252 28.738 -0.022 0.000 1.326 81 Q HN 0.268 nan 8.270 nan 0.000 0.423 82 G N 1.543 110.365 108.800 0.037 0.000 2.611 82 G HA2 0.219 4.179 3.960 -0.000 0.000 0.273 82 G HA3 0.219 4.179 3.960 -0.000 0.000 0.273 82 G C -0.309 174.606 174.900 0.024 0.000 1.305 82 G CA -0.285 44.852 45.100 0.062 0.000 1.010 82 G HN 0.535 nan 8.290 nan 0.000 0.509 83 N N -0.913 117.800 118.700 0.022 0.000 2.314 83 N HA 0.451 5.191 4.740 -0.000 0.000 0.304 83 N C -1.400 174.048 175.510 -0.104 0.000 1.073 83 N CA -0.539 52.485 53.050 -0.044 0.000 0.822 83 N CB 2.422 40.911 38.487 0.004 0.000 1.280 83 N HN 0.326 nan 8.380 nan 0.000 0.489 84 L N 2.071 123.213 121.223 -0.134 0.000 2.325 84 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 84 L C -1.306 175.459 176.870 -0.175 0.000 1.004 84 L CA -0.393 54.364 54.840 -0.138 0.000 0.823 84 L CB 0.857 42.862 42.059 -0.090 0.000 1.236 84 L HN 0.491 nan 8.230 nan 0.000 0.415 85 I N 5.993 126.429 120.570 -0.223 0.000 2.410 85 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 85 I C -0.818 175.288 176.117 -0.018 0.000 1.009 85 I CA -0.745 60.443 61.300 -0.187 0.000 1.111 85 I CB 1.899 39.628 38.000 -0.451 0.000 1.262 85 I HN 0.249 nan 8.210 nan 0.000 0.443 86 V N 5.341 125.263 119.914 0.014 0.000 2.472 86 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 86 V C -0.371 175.769 176.094 0.076 0.000 1.037 86 V CA -0.588 61.742 62.300 0.051 0.000 0.908 86 V CB 1.780 33.616 31.823 0.022 0.000 0.985 86 V HN 0.762 nan 8.190 nan 0.000 0.454 87 N N 2.731 121.488 118.700 0.095 0.000 2.336 87 N HA 0.654 5.394 4.740 -0.000 0.000 0.290 87 N C -1.615 173.903 175.510 0.013 0.000 1.058 87 N CA -0.336 52.758 53.050 0.074 0.000 0.865 87 N CB 2.184 40.750 38.487 0.132 0.000 1.581 87 N HN 0.389 nan 8.380 nan 0.000 0.480 88 V N 2.255 122.144 119.914 -0.041 0.000 2.604 88 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 88 V C -0.642 175.336 176.094 -0.195 0.000 1.043 88 V CA -0.623 61.613 62.300 -0.105 0.000 0.888 88 V CB 1.770 33.561 31.823 -0.054 0.000 0.995 88 V HN 0.645 nan 8.190 nan 0.000 0.429 89 E N 4.472 124.455 120.200 -0.361 0.000 2.224 89 E HA 0.534 4.884 4.350 -0.000 0.000 0.265 89 E C -1.478 174.989 176.600 -0.222 0.000 0.878 89 E CA -0.661 55.508 56.400 -0.385 0.000 0.759 89 E CB 2.660 31.903 29.700 -0.762 0.000 1.164 89 E HN 0.492 nan 8.360 nan 0.000 0.414 90 L N 4.172 125.347 121.223 -0.079 0.000 2.289 90 L HA 0.362 4.702 4.340 -0.000 0.000 0.285 90 L C 0.932 177.825 176.870 0.038 0.000 1.049 90 L CA -0.246 54.609 54.840 0.025 0.000 0.804 90 L CB 0.766 42.880 42.059 0.092 0.000 1.195 90 L HN 0.528 nan 8.230 nan 0.000 0.428 91 L N 0.910 122.180 121.223 0.078 0.000 2.547 91 L HA 0.263 4.603 4.340 -0.000 0.000 0.218 91 L C -0.902 176.013 176.870 0.075 0.000 1.048 91 L CA -0.422 54.468 54.840 0.084 0.000 0.859 91 L CB -1.221 40.909 42.059 0.119 0.000 1.128 91 L HN 0.543 nan 8.230 nan 0.000 0.483 105 E N -1.513 118.691 120.200 0.007 0.000 1.603 105 E HA -0.022 4.328 4.350 -0.000 0.000 0.238 105 E C 0.406 177.012 176.600 0.011 0.000 1.062 105 E CA 0.239 56.643 56.400 0.007 0.000 1.490 105 E CB -0.857 28.847 29.700 0.006 0.000 4.197 105 E HN 0.192 nan 8.360 nan 0.000 0.849 106 N N 1.392 120.103 118.700 0.018 0.000 2.188 106 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 106 N C 1.731 177.257 175.510 0.026 0.000 1.018 106 N CA 1.412 54.480 53.050 0.030 0.000 0.858 106 N CB -0.054 38.465 38.487 0.055 0.000 0.989 106 N HN 0.282 nan 8.380 nan 0.000 0.426 107 A N 1.493 124.324 122.820 0.018 0.000 1.930 107 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 107 A C 2.305 179.887 177.584 -0.003 0.000 1.175 107 A CA 0.747 52.785 52.037 0.001 0.000 0.627 107 A CB -0.512 18.479 19.000 -0.014 0.000 0.815 107 A HN 0.136 nan 8.150 nan 0.000 0.443 108 I N -0.682 119.889 120.570 0.002 0.000 2.202 108 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 108 I C 2.589 178.707 176.117 0.002 0.000 1.091 108 I CA 1.676 62.978 61.300 0.004 0.000 1.368 108 I CB -0.297 37.707 38.000 0.007 0.000 1.058 108 I HN 0.508 nan 8.210 nan 0.000 0.410 109 E N 1.333 121.535 120.200 0.002 0.000 2.070 109 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 109 E C 2.362 178.959 176.600 -0.004 0.000 1.004 109 E CA 1.536 57.935 56.400 -0.002 0.000 0.805 109 E CB -0.094 29.607 29.700 0.000 0.000 0.744 109 E HN 0.439 nan 8.360 nan 0.000 0.451 110 L N 0.404 121.627 121.223 -0.001 0.000 2.012 110 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 110 L C 2.767 179.634 176.870 -0.005 0.000 1.073 110 L CA 1.304 56.141 54.840 -0.005 0.000 0.748 110 L CB -0.558 41.497 42.059 -0.006 0.000 0.891 110 L HN 0.208 nan 8.230 nan 0.000 0.431 111 A N 0.115 122.933 122.820 -0.004 0.000 1.883 111 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 111 A C 2.392 179.975 177.584 -0.001 0.000 1.186 111 A CA 1.785 53.823 52.037 0.002 0.000 0.624 111 A CB -0.537 18.467 19.000 0.007 0.000 0.822 111 A HN 0.348 nan 8.150 nan 0.000 0.444 112 R N -0.840 119.657 120.500 -0.004 0.000 2.075 112 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 112 R C 2.071 178.363 176.300 -0.014 0.000 1.126 112 R CA 1.363 57.458 56.100 -0.010 0.000 0.963 112 R CB -0.611 29.683 30.300 -0.011 0.000 0.858 112 R HN 0.404 nan 8.270 nan 0.000 0.435 113 V N 0.697 120.602 119.914 -0.015 0.000 2.295 113 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 113 V C 2.422 178.508 176.094 -0.014 0.000 1.049 113 V CA 1.624 63.911 62.300 -0.021 0.000 1.024 113 V CB -0.349 31.459 31.823 -0.026 0.000 0.648 113 V HN 0.104 nan 8.190 nan 0.000 0.447 114 V N 0.433 120.344 119.914 -0.006 0.000 2.255 114 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 114 V C 2.445 178.540 176.094 0.003 0.000 1.051 114 V CA 2.472 64.774 62.300 0.004 0.000 1.018 114 V CB -0.750 31.079 31.823 0.009 0.000 0.641 114 V HN 0.701 nan 8.190 nan 0.000 0.445 115 D N -0.019 120.380 120.400 -0.003 0.000 2.137 115 D HA -0.267 4.373 4.640 -0.000 0.000 0.189 115 D C 2.375 178.667 176.300 -0.014 0.000 0.998 115 D CA 2.035 56.028 54.000 -0.011 0.000 0.839 115 D CB -0.137 40.652 40.800 -0.018 0.000 0.962 115 D HN 0.310 nan 8.370 nan 0.000 0.446 116 R N -0.096 120.394 120.500 -0.017 0.000 2.119 116 R HA -0.162 4.178 4.340 -0.000 0.000 0.246 116 R C 2.638 178.933 176.300 -0.009 0.000 1.146 116 R CA 1.963 58.052 56.100 -0.018 0.000 0.962 116 R CB -0.271 30.015 30.300 -0.024 0.000 0.863 116 R HN 0.310 nan 8.270 nan 0.000 0.442 117 S N 0.030 115.728 115.700 -0.003 0.000 2.406 117 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 117 S C 1.999 176.620 174.600 0.035 0.000 1.020 117 S CA 0.649 58.856 58.200 0.011 0.000 0.965 117 S CB -0.222 62.983 63.200 0.008 0.000 0.798 117 S HN 0.246 nan 8.310 nan 0.000 0.488 118 L N 0.537 121.776 121.223 0.027 0.000 2.131 118 L HA 0.147 4.487 4.340 -0.000 0.000 0.206 118 L C 3.127 180.006 176.870 0.014 0.000 1.087 118 L CA 1.143 56.002 54.840 0.031 0.000 0.767 118 L CB -0.346 41.722 42.059 0.016 0.000 0.917 118 L HN 0.311 nan 8.230 nan 0.000 0.441 119 R N 0.096 120.595 120.500 -0.002 0.000 2.066 119 R HA -0.112 4.228 4.340 -0.000 0.000 0.224 119 R C 1.786 178.083 176.300 -0.004 0.000 1.122 119 R CA 1.382 57.471 56.100 -0.018 0.000 0.974 119 R CB 0.038 30.317 30.300 -0.035 0.000 0.871 119 R HN 0.250 nan 8.270 nan 0.000 0.435 120 D N 0.153 120.556 120.400 0.004 0.000 2.178 120 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 120 D C 1.846 178.171 176.300 0.042 0.000 0.974 120 D CA 1.616 55.623 54.000 0.012 0.000 0.841 120 D CB -0.084 40.719 40.800 0.005 0.000 0.953 120 D HN 0.308 nan 8.370 nan 0.000 0.478 121 S N 0.175 115.918 115.700 0.072 0.000 2.481 121 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 121 S C 1.016 175.718 174.600 0.171 0.000 0.996 121 S CA 0.232 58.524 58.200 0.153 0.000 0.942 121 S CB -0.143 63.188 63.200 0.218 0.000 0.768 121 S HN 0.146 nan 8.310 nan 0.000 0.520 122 K N 0.188 120.627 120.400 0.064 0.000 3.035 122 K HA -0.243 4.077 4.320 -0.000 0.000 0.262 122 K C 1.164 177.687 176.600 -0.128 0.000 1.024 122 K CA 0.341 56.618 56.287 -0.016 0.000 0.748 122 K CB -1.875 30.615 32.500 -0.017 0.000 1.247 122 K HN 0.600 nan 8.250 nan 0.000 0.482 123 A N 0.320 123.105 122.820 -0.059 0.000 1.908 123 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 123 A C 0.937 178.390 177.584 -0.218 0.000 1.181 123 A CA 1.193 53.124 52.037 -0.178 0.000 0.627 123 A CB 0.032 19.089 19.000 0.095 0.000 0.818 123 A HN 0.326 nan 8.150 nan 0.000 0.445 124 L N 0.340 121.484 121.223 -0.131 0.000 2.282 124 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 124 L C -1.009 175.790 176.870 -0.119 0.000 1.033 124 L CA -0.686 54.069 54.840 -0.141 0.000 0.807 124 L CB 1.304 43.298 42.059 -0.108 0.000 1.209 124 L HN 0.153 nan 8.230 nan 0.000 0.423 125 D N 4.348 124.673 120.400 -0.124 0.000 2.411 125 D HA 0.173 4.813 4.640 -0.000 0.000 0.225 125 D C 1.008 177.273 176.300 -0.058 0.000 1.156 125 D CA 0.016 53.962 54.000 -0.089 0.000 0.874 125 D CB 0.670 41.415 40.800 -0.092 0.000 1.034 125 D HN 0.645 nan 8.370 nan 0.000 0.502 126 L N 2.456 123.651 121.223 -0.046 0.000 2.201 126 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 126 L C 2.358 179.225 176.870 -0.006 0.000 1.105 126 L CA 1.282 56.106 54.840 -0.026 0.000 0.775 126 L CB -0.523 41.514 42.059 -0.038 0.000 0.913 126 L HN 0.479 nan 8.230 nan 0.000 0.440 127 T N -3.537 111.009 114.554 -0.013 0.000 3.035 127 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 127 T C 1.575 176.280 174.700 0.009 0.000 1.109 127 T CA 0.697 62.795 62.100 -0.003 0.000 1.119 127 T CB -0.131 68.732 68.868 -0.009 0.000 0.900 127 T HN 0.260 nan 8.240 nan 0.000 0.503 128 K N 0.326 120.729 120.400 0.006 0.000 2.417 128 K HA 0.363 4.683 4.320 -0.000 0.000 0.196 128 K C 1.029 177.667 176.600 0.063 0.000 1.023 128 K CA -0.048 56.250 56.287 0.019 0.000 1.122 128 K CB 0.115 32.610 32.500 -0.009 0.000 0.850 128 K HN 0.381 nan 8.250 nan 0.000 0.521 129 L N 1.034 122.310 121.223 0.087 0.000 2.667 129 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 129 L C 0.061 177.043 176.870 0.188 0.000 1.138 129 L CA -0.225 54.737 54.840 0.202 0.000 0.921 129 L CB 0.626 42.796 42.059 0.185 0.000 1.180 129 L HN -0.145 nan 8.230 nan 0.000 0.487 130 V N 0.769 120.738 119.914 0.092 0.000 2.614 130 V HA 0.059 4.178 4.120 -0.000 0.000 0.291 130 V C 1.089 177.195 176.094 0.020 0.000 1.049 130 V CA 0.348 62.669 62.300 0.035 0.000 1.038 130 V CB 1.711 33.546 31.823 0.020 0.000 0.980 130 V HN 0.164 nan 8.190 nan 0.000 0.481 131 I N 2.146 122.684 120.570 -0.054 0.000 3.649 131 I HA 0.230 4.400 4.170 -0.000 0.000 0.234 131 I C 0.784 176.871 176.117 -0.050 0.000 1.053 131 I CA 0.281 61.535 61.300 -0.076 0.000 1.538 131 I CB 0.167 38.038 38.000 -0.215 0.000 1.445 131 I HN 0.529 nan 8.210 nan 0.000 0.464 132 E N 2.069 122.230 120.200 -0.066 0.000 2.129 132 E HA 0.303 4.653 4.350 -0.000 0.000 0.268 132 E C -2.376 174.203 176.600 -0.035 0.000 0.900 132 E CA -2.157 54.218 56.400 -0.041 0.000 0.755 132 E CB 1.465 31.140 29.700 -0.041 0.000 1.117 132 E HN -0.021 nan 8.360 nan 0.000 0.410 133 P HA -0.080 nan 4.420 nan 0.000 0.262 133 P C 0.854 178.146 177.300 -0.013 0.000 1.182 133 P CA 0.957 64.050 63.100 -0.012 0.000 0.761 133 P CB 0.525 32.221 31.700 -0.006 0.000 0.795 134 G N 1.487 110.282 108.800 -0.008 0.000 2.412 134 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.252 134 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.252 134 G C 1.299 176.188 174.900 -0.018 0.000 1.038 134 G CA 1.095 46.191 45.100 -0.007 0.000 0.628 134 G HN 0.796 nan 8.290 nan 0.000 0.531 135 K N -0.359 120.024 120.400 -0.028 0.000 2.063 135 K HA 0.680 5.000 4.320 -0.000 0.000 0.204 135 K C 1.446 178.013 176.600 -0.055 0.000 1.039 135 K CA 2.163 58.426 56.287 -0.038 0.000 0.957 135 K CB -0.329 32.147 32.500 -0.040 0.000 0.764 135 K HN 2.085 nan 8.250 nan 0.000 0.447 136 S N -0.586 115.071 115.700 -0.072 0.000 2.572 136 S HA 0.599 5.069 4.470 -0.000 0.000 0.274 136 S C -0.544 173.973 174.600 -0.140 0.000 1.150 136 S CA -0.156 57.977 58.200 -0.113 0.000 0.944 136 S CB 0.935 64.045 63.200 -0.150 0.000 1.071 136 S HN 1.096 nan 8.310 nan 0.000 0.479 137 V N -1.005 118.826 119.914 -0.139 0.000 3.102 137 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 137 V C -1.186 174.819 176.094 -0.147 0.000 1.135 137 V CA -1.528 60.704 62.300 -0.114 0.000 1.022 137 V CB 0.857 32.681 31.823 0.001 0.000 1.056 137 V HN 0.986 nan 8.190 nan 0.000 0.436 138 W N 0.494 121.804 121.300 0.017 0.000 2.266 138 W HA 0.595 5.255 4.660 -0.000 0.000 0.317 138 W C 0.382 176.900 176.519 -0.002 0.000 1.310 138 W CA 0.063 57.421 57.345 0.022 0.000 1.207 138 W CB 1.302 30.770 29.460 0.015 0.000 1.199 138 W HN 0.609 nan 8.180 nan 0.000 0.544 139 T N 3.319 118.050 114.554 0.295 0.000 2.771 139 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 139 T C -0.486 174.255 174.700 0.069 0.000 0.982 139 T CA -0.616 61.526 62.100 0.070 0.000 0.978 139 T CB 0.813 69.651 68.868 -0.050 0.000 0.930 139 T HN 0.054 nan 8.240 nan 0.000 0.447 140 V N 4.515 124.399 119.914 -0.051 0.000 2.318 140 V HA 0.284 4.404 4.120 -0.000 0.000 0.271 140 V C -0.664 175.383 176.094 -0.079 0.000 1.030 140 V CA -1.027 61.269 62.300 -0.008 0.000 0.844 140 V CB 0.171 31.981 31.823 -0.022 0.000 1.015 140 V HN 0.838 nan 8.190 nan 0.000 0.460 141 W N 5.721 127.067 121.300 0.076 0.000 2.358 141 W HA 0.563 5.223 4.660 -0.000 0.000 0.307 141 W C -0.238 176.318 176.519 0.061 0.000 1.203 141 W CA -0.501 56.887 57.345 0.072 0.000 1.279 141 W CB 0.999 30.507 29.460 0.080 0.000 1.264 141 W HN 0.373 nan 8.180 nan 0.000 0.474 142 L N 5.535 126.904 121.223 0.244 0.000 2.294 142 L HA 0.454 4.794 4.340 -0.000 0.000 0.283 142 L C -0.763 176.225 176.870 0.197 0.000 1.015 142 L CA -0.352 54.593 54.840 0.176 0.000 0.831 142 L CB 0.504 42.622 42.059 0.098 0.000 1.217 142 L HN 0.300 nan 8.230 nan 0.000 0.420 143 D N 5.010 125.538 120.400 0.214 0.000 2.344 143 D HA 0.394 5.034 4.640 -0.000 0.000 0.239 143 D C -0.965 175.494 176.300 0.265 0.000 1.064 143 D CA -0.166 53.984 54.000 0.249 0.000 0.829 143 D CB 2.622 43.617 40.800 0.325 0.000 1.129 143 D HN 0.260 nan 8.370 nan 0.000 0.506 144 V N 3.393 123.417 119.914 0.184 0.000 2.378 144 V HA 0.232 4.352 4.120 -0.000 0.000 0.288 144 V C -0.979 175.159 176.094 0.072 0.000 1.016 144 V CA -0.733 61.655 62.300 0.147 0.000 0.840 144 V CB 0.910 32.769 31.823 0.059 0.000 0.994 144 V HN 0.405 nan 8.190 nan 0.000 0.431 145 Y N 3.229 123.546 120.300 0.028 0.000 2.356 145 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 145 Y C 0.231 176.136 175.900 0.008 0.000 0.958 145 Y CA -0.749 57.366 58.100 0.026 0.000 1.196 145 Y CB 1.946 40.427 38.460 0.034 0.000 1.137 145 Y HN 0.410 nan 8.280 nan 0.000 0.485 146 V N 6.540 126.483 119.914 0.048 0.000 2.405 146 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 146 V C 0.905 177.044 176.094 0.075 0.000 1.048 146 V CA 0.291 62.605 62.300 0.024 0.000 0.966 146 V CB 0.289 32.094 31.823 -0.029 0.000 1.015 146 V HN 0.851 nan 8.190 nan 0.000 0.477 147 L N 2.313 123.577 121.223 0.068 0.000 2.298 147 L HA 0.336 4.676 4.340 -0.000 0.000 0.209 147 L C 0.466 177.375 176.870 0.066 0.000 1.084 147 L CA 0.710 55.597 54.840 0.078 0.000 0.816 147 L CB 0.238 42.330 42.059 0.055 0.000 0.967 147 L HN 0.548 nan 8.230 nan 0.000 0.460 148 D N -1.072 119.354 120.400 0.044 0.000 2.686 148 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 148 D C -1.430 174.908 176.300 0.062 0.000 1.260 148 D CA -0.491 53.544 54.000 0.059 0.000 0.910 148 D CB 1.114 41.932 40.800 0.031 0.000 1.323 148 D HN -0.086 nan 8.370 nan 0.000 0.561 149 Y N 2.231 122.539 120.300 0.014 0.000 2.585 149 Y HA 0.429 4.979 4.550 0.000 0.000 0.354 149 Y C 1.291 177.199 175.900 0.012 0.000 1.024 149 Y CA -0.005 58.102 58.100 0.013 0.000 1.321 149 Y CB 0.933 39.399 38.460 0.010 0.000 1.151 149 Y HN 0.553 nan 8.280 nan 0.000 0.525 150 G N 3.049 111.899 108.800 0.082 0.000 3.651 150 G HA2 0.434 4.394 3.960 -0.000 0.000 0.279 150 G HA3 0.434 4.394 3.960 -0.000 0.000 0.279 150 G C 0.320 175.274 174.900 0.089 0.000 1.024 150 G CA 0.081 45.240 45.100 0.097 0.000 0.813 150 G HN 1.091 nan 8.290 nan 0.000 0.518 151 G N 0.498 109.368 108.800 0.115 0.000 2.712 151 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 151 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 151 G C 0.064 174.947 174.900 -0.029 0.000 1.321 151 G CA 0.068 45.229 45.100 0.102 0.000 0.813 151 G HN 1.336 nan 8.290 nan 0.000 0.599 152 N N -1.183 117.513 118.700 -0.006 0.000 2.705 152 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 152 N C 1.390 176.855 175.510 -0.076 0.000 1.008 152 N CA 1.662 54.699 53.050 -0.023 0.000 0.742 152 N CB -0.881 37.602 38.487 -0.006 0.000 0.906 152 N HN 1.403 nan 8.380 nan 0.000 0.541 153 V N 0.104 119.911 119.914 -0.177 0.000 2.427 153 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 153 V C 2.301 178.331 176.094 -0.107 0.000 1.051 153 V CA 1.658 63.812 62.300 -0.243 0.000 1.048 153 V CB -0.457 31.081 31.823 -0.476 0.000 0.666 153 V HN 0.576 nan 8.190 nan 0.000 0.456 154 L N 0.736 121.925 121.223 -0.056 0.000 2.012 154 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 154 L C 1.994 178.869 176.870 0.009 0.000 1.073 154 L CA 2.224 57.054 54.840 -0.018 0.000 0.748 154 L CB -0.969 41.087 42.059 -0.004 0.000 0.891 154 L HN 0.321 nan 8.230 nan 0.000 0.431 155 D N -0.271 120.152 120.400 0.039 0.000 2.178 155 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 155 D C 2.205 178.533 176.300 0.047 0.000 0.974 155 D CA 1.386 55.437 54.000 0.085 0.000 0.841 155 D CB -0.235 40.686 40.800 0.201 0.000 0.953 155 D HN 0.510 nan 8.370 nan 0.000 0.478 156 A N 0.135 122.966 122.820 0.018 0.000 1.930 156 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 156 A C 2.430 180.002 177.584 -0.020 0.000 1.175 156 A CA 1.013 53.042 52.037 -0.013 0.000 0.627 156 A CB -0.878 18.099 19.000 -0.039 0.000 0.815 156 A HN 0.336 nan 8.150 nan 0.000 0.443 157 C N -0.890 118.398 119.300 -0.021 0.000 2.429 157 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 157 C C 3.045 178.039 174.990 0.008 0.000 1.262 157 C CA 1.591 60.604 59.018 -0.010 0.000 1.733 157 C CB -1.492 26.238 27.740 -0.016 0.000 2.010 157 C HN 0.650 nan 8.230 nan 0.000 0.483 158 T N 1.626 116.188 114.554 0.013 0.000 2.708 158 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 158 T C 1.693 176.407 174.700 0.025 0.000 1.037 158 T CA 1.370 63.486 62.100 0.026 0.000 1.146 158 T CB -0.340 68.548 68.868 0.034 0.000 0.865 158 T HN 0.460 nan 8.240 nan 0.000 0.435 159 L N 0.722 121.948 121.223 0.005 0.000 2.046 159 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 159 L C 3.047 179.912 176.870 -0.007 0.000 1.077 159 L CA 1.206 56.037 54.840 -0.015 0.000 0.747 159 L CB -0.672 41.354 42.059 -0.054 0.000 0.896 159 L HN 0.237 nan 8.230 nan 0.000 0.432 160 A N -0.716 122.100 122.820 -0.006 0.000 1.902 160 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 160 A C 2.513 180.118 177.584 0.036 0.000 1.181 160 A CA 2.165 54.205 52.037 0.006 0.000 0.623 160 A CB -0.623 18.381 19.000 0.006 0.000 0.818 160 A HN 0.374 nan 8.150 nan 0.000 0.443 161 S N -0.548 115.178 115.700 0.042 0.000 2.355 161 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 161 S C 1.929 176.574 174.600 0.075 0.000 1.031 161 S CA 1.378 59.612 58.200 0.056 0.000 0.993 161 S CB -0.479 62.750 63.200 0.048 0.000 0.859 161 S HN 0.332 nan 8.310 nan 0.000 0.453 162 V N 2.132 122.099 119.914 0.089 0.000 2.295 162 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 162 V C 2.673 178.893 176.094 0.211 0.000 1.049 162 V CA 1.771 64.166 62.300 0.158 0.000 1.024 162 V CB -1.226 30.685 31.823 0.148 0.000 0.648 162 V HN 0.537 nan 8.190 nan 0.000 0.447 163 A N -0.057 122.835 122.820 0.120 0.000 1.908 163 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 163 A C 2.422 180.081 177.584 0.125 0.000 1.181 163 A CA 2.240 54.343 52.037 0.109 0.000 0.627 163 A CB -0.827 18.194 19.000 0.035 0.000 0.818 163 A HN 0.591 nan 8.150 nan 0.000 0.445 164 A N -0.338 122.537 122.820 0.091 0.000 1.902 164 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 164 A C 2.179 179.798 177.584 0.059 0.000 1.181 164 A CA 1.510 53.592 52.037 0.074 0.000 0.623 164 A CB -0.598 18.443 19.000 0.069 0.000 0.818 164 A HN 0.478 nan 8.150 nan 0.000 0.443 165 L N -2.403 118.853 121.223 0.055 0.000 2.046 165 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 165 L C 2.515 179.337 176.870 -0.080 0.000 1.077 165 L CA 1.468 56.291 54.840 -0.030 0.000 0.747 165 L CB -0.600 41.422 42.059 -0.060 0.000 0.896 165 L HN 0.463 nan 8.230 nan 0.000 0.432 166 Y N -0.570 119.718 120.300 -0.020 0.000 2.421 166 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 166 Y C 2.449 178.332 175.900 -0.028 0.000 1.136 166 Y CA 1.298 59.385 58.100 -0.023 0.000 1.255 166 Y CB -0.219 38.237 38.460 -0.006 0.000 0.991 166 Y HN 0.277 nan 8.280 nan 0.000 0.552 167 N N -0.363 118.403 118.700 0.110 0.000 2.412 167 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 167 N C -0.323 175.183 175.510 -0.008 0.000 1.101 167 N CA 0.226 53.310 53.050 0.056 0.000 0.881 167 N CB 0.205 38.730 38.487 0.063 0.000 0.969 167 N HN 0.082 nan 8.380 nan 0.000 0.459 168 T N 1.824 116.350 114.554 -0.047 0.000 2.799 168 T HA 0.130 4.480 4.350 -0.000 0.000 0.296 168 T C -0.040 174.553 174.700 -0.178 0.000 0.947 168 T CA 0.112 62.150 62.100 -0.105 0.000 1.141 168 T CB 1.070 69.864 68.868 -0.122 0.000 0.891 168 T HN -0.002 nan 8.240 nan 0.000 0.533 169 K N 2.440 122.700 120.400 -0.234 0.000 2.205 169 K HA 0.515 4.835 4.320 -0.000 0.000 0.279 169 K C -0.524 175.711 176.600 -0.608 0.000 1.027 169 K CA -0.417 55.637 56.287 -0.388 0.000 0.932 169 K CB 1.088 33.333 32.500 -0.424 0.000 1.032 169 K HN 0.321 nan 8.250 nan 0.000 0.466 170 V N 4.116 123.682 119.914 -0.579 0.000 2.483 170 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 170 V C -0.657 175.114 176.094 -0.538 0.000 1.035 170 V CA -0.871 61.061 62.300 -0.612 0.000 0.896 170 V CB 0.726 32.257 31.823 -0.486 0.000 0.986 170 V HN 0.572 nan 8.190 nan 0.000 0.447 171 Y N 1.348 121.585 120.300 -0.106 0.000 2.519 171 Y HA 0.624 5.174 4.550 -0.000 0.000 0.324 171 Y C 0.838 176.825 175.900 0.145 0.000 1.214 171 Y CA -0.715 57.410 58.100 0.042 0.000 1.260 171 Y CB 0.788 39.294 38.460 0.076 0.000 1.311 171 Y HN 0.632 nan 8.280 nan 0.000 0.505 172 K N 0.372 120.955 120.400 0.306 0.000 2.382 172 K HA 0.491 4.811 4.320 -0.000 0.000 0.275 172 K C -0.863 175.876 176.600 0.231 0.000 1.009 172 K CA -0.398 56.019 56.287 0.217 0.000 0.970 172 K CB -0.109 32.480 32.500 0.148 0.000 0.934 172 K HN 0.515 nan 8.250 nan 0.000 0.479 173 V N 1.941 121.964 119.914 0.182 0.000 2.293 173 V HA 0.466 4.586 4.120 -0.000 0.000 0.275 173 V C 0.604 176.734 176.094 0.060 0.000 1.021 173 V CA -0.602 61.772 62.300 0.123 0.000 0.815 173 V CB 0.543 32.422 31.823 0.093 0.000 1.025 173 V HN 0.985 nan 8.190 nan 0.000 0.448 174 E N 3.146 123.374 120.200 0.046 0.000 2.081 174 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 174 E C 0.253 176.855 176.600 0.003 0.000 1.180 174 E CA 0.494 56.909 56.400 0.025 0.000 0.926 174 E CB 0.470 30.183 29.700 0.022 0.000 1.035 174 E HN 0.993 nan 8.360 nan 0.000 0.418 181 S N 0.089 115.772 115.700 -0.028 0.000 2.549 181 S HA 0.857 5.327 4.470 -0.000 0.000 0.280 181 S C -0.684 173.925 174.600 0.015 0.000 1.109 181 S CA -0.259 57.936 58.200 -0.009 0.000 0.905 181 S CB 1.762 64.961 63.200 -0.002 0.000 1.081 181 S HN 1.498 nan 8.310 nan 0.000 0.477 182 V N 3.021 122.958 119.914 0.038 0.000 2.532 182 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 182 V C 0.090 176.219 176.094 0.057 0.000 1.041 182 V CA -1.044 61.315 62.300 0.098 0.000 0.926 182 V CB 1.611 33.530 31.823 0.160 0.000 0.992 182 V HN 0.896 nan 8.190 nan 0.000 0.457 183 N N 3.299 122.048 118.700 0.082 0.000 2.558 183 N HA 0.261 5.001 4.740 -0.000 0.000 0.242 183 N C 0.237 175.733 175.510 -0.022 0.000 0.979 183 N CA -0.450 52.619 53.050 0.032 0.000 0.931 183 N CB 1.058 39.582 38.487 0.061 0.000 1.122 183 N HN 0.624 nan 8.380 nan 0.000 0.508 184 K N 1.829 122.113 120.400 -0.195 0.000 2.546 184 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 184 K C 0.032 176.443 176.600 -0.315 0.000 1.028 184 K CA 0.156 56.093 56.287 -0.583 0.000 1.150 184 K CB 0.057 32.194 32.500 -0.605 0.000 0.876 184 K HN 0.544 nan 8.250 nan 0.000 0.508 185 N N -0.746 117.924 118.700 -0.050 0.000 2.241 185 N HA 0.009 4.749 4.740 -0.000 0.000 0.238 185 N C -0.517 175.060 175.510 0.112 0.000 1.244 185 N CA -0.093 52.985 53.050 0.046 0.000 0.880 185 N CB 0.381 38.874 38.487 0.011 0.000 1.179 185 N HN 0.045 nan 8.380 nan 0.000 0.513 186 E N 0.353 120.656 120.200 0.173 0.000 2.235 186 E HA 0.526 4.876 4.350 -0.000 0.000 0.252 186 E C -1.101 175.636 176.600 0.227 0.000 0.886 186 E CA -0.872 55.624 56.400 0.160 0.000 0.767 186 E CB 1.159 30.926 29.700 0.112 0.000 1.205 186 E HN 0.145 nan 8.360 nan 0.000 0.421 187 V N 4.050 124.045 119.914 0.134 0.000 2.372 187 V HA 0.055 4.175 4.120 -0.000 0.000 0.261 187 V C 1.510 177.585 176.094 -0.031 0.000 1.055 187 V CA -0.121 62.170 62.300 -0.014 0.000 0.930 187 V CB 0.790 32.563 31.823 -0.084 0.000 1.031 187 V HN 0.781 nan 8.190 nan 0.000 0.479 188 V N 4.651 124.542 119.914 -0.038 0.000 2.453 188 V HA 0.210 4.330 4.120 -0.000 0.000 0.247 188 V C 1.339 177.402 176.094 -0.052 0.000 1.048 188 V CA 2.149 64.440 62.300 -0.014 0.000 1.049 188 V CB -0.030 31.813 31.823 0.034 0.000 0.672 188 V HN 1.030 nan 8.190 nan 0.000 0.457 189 G N -1.281 107.451 108.800 -0.113 0.000 2.485 189 G HA2 0.329 4.289 3.960 -0.000 0.000 0.182 189 G HA3 0.329 4.289 3.960 -0.000 0.000 0.182 189 G C -1.384 173.414 174.900 -0.169 0.000 1.172 189 G CA -0.589 44.444 45.100 -0.113 0.000 0.996 189 G HN 0.095 nan 8.290 nan 0.000 0.496 190 K N -0.794 119.513 120.400 -0.155 0.000 2.409 190 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 190 K C -1.242 175.234 176.600 -0.207 0.000 1.036 190 K CA -0.964 55.214 56.287 -0.182 0.000 0.871 190 K CB 2.096 34.517 32.500 -0.133 0.000 1.374 190 K HN 0.209 nan 8.250 nan 0.000 0.459 191 L N 2.982 124.063 121.223 -0.236 0.000 2.456 191 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 191 L C -1.936 174.801 176.870 -0.221 0.000 1.189 191 L CA -1.491 53.203 54.840 -0.244 0.000 0.846 191 L CB -0.249 41.653 42.059 -0.261 0.000 1.111 191 L HN 0.400 nan 8.230 nan 0.000 0.475 192 P HA 0.118 nan 4.420 nan 0.000 0.256 192 P C -0.878 176.303 177.300 -0.199 0.000 1.688 192 P CA 0.050 63.059 63.100 -0.152 0.000 1.162 192 P CB -0.187 31.452 31.700 -0.102 0.000 1.870 193 L N 3.063 124.130 121.223 -0.261 0.000 2.295 193 L HA 0.321 4.661 4.340 -0.000 0.000 0.285 193 L C 1.599 178.324 176.870 -0.241 0.000 1.035 193 L CA -0.625 54.018 54.840 -0.328 0.000 0.806 193 L CB 1.035 42.706 42.059 -0.647 0.000 1.214 193 L HN 0.074 nan 8.230 nan 0.000 0.426 194 N N 1.777 120.274 118.700 -0.339 0.000 2.220 194 N HA 0.008 4.748 4.740 -0.000 0.000 0.182 194 N C -0.723 174.616 175.510 -0.286 0.000 1.023 194 N CA 1.062 53.847 53.050 -0.441 0.000 0.856 194 N CB 0.327 38.306 38.487 -0.847 0.000 0.997 194 N HN 0.539 nan 8.380 nan 0.000 0.429 195 Y N -2.161 118.218 120.300 0.131 0.000 2.677 195 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 195 Y C -2.944 173.108 175.900 0.253 0.000 1.196 195 Y CA -2.688 55.523 58.100 0.185 0.000 1.059 195 Y CB 0.038 38.556 38.460 0.097 0.000 1.315 195 Y HN -0.184 nan 8.280 nan 0.000 0.455 196 P HA 0.395 nan 4.420 nan 0.000 0.274 196 P C -0.913 176.546 177.300 0.266 0.000 1.256 196 P CA -0.225 63.058 63.100 0.306 0.000 0.795 196 P CB 2.124 33.847 31.700 0.037 0.000 1.038 197 V N 0.420 120.449 119.914 0.192 0.000 2.925 197 V HA 0.428 4.548 4.120 -0.000 0.000 0.311 197 V C -0.016 176.137 176.094 0.098 0.000 1.104 197 V CA -0.743 61.645 62.300 0.145 0.000 0.954 197 V CB 2.451 34.369 31.823 0.159 0.000 1.022 197 V HN 0.507 nan 8.190 nan 0.000 0.427 198 V N 0.762 120.735 119.914 0.099 0.000 2.823 198 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 198 V C -0.364 175.806 176.094 0.127 0.000 1.072 198 V CA -0.445 61.906 62.300 0.085 0.000 0.937 198 V CB 1.964 33.817 31.823 0.050 0.000 1.013 198 V HN 0.783 nan 8.190 nan 0.000 0.430 199 T N 4.808 119.428 114.554 0.110 0.000 2.797 199 T HA 0.748 5.098 4.350 -0.000 0.000 0.279 199 T C -0.604 174.222 174.700 0.210 0.000 0.991 199 T CA 0.010 62.190 62.100 0.134 0.000 0.979 199 T CB 1.187 70.100 68.868 0.076 0.000 0.943 199 T HN 0.576 nan 8.240 nan 0.000 0.444 200 I N 2.606 123.352 120.570 0.293 0.000 2.362 200 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 200 I C 0.215 176.510 176.117 0.297 0.000 0.994 200 I CA -0.039 61.482 61.300 0.369 0.000 1.158 200 I CB 1.768 40.021 38.000 0.422 0.000 1.315 200 I HN 0.510 nan 8.210 nan 0.000 0.451 201 S N 5.039 120.859 115.700 0.201 0.000 2.480 201 S HA 0.623 5.093 4.470 -0.000 0.000 0.286 201 S C -0.358 174.293 174.600 0.085 0.000 1.180 201 S CA -0.589 57.678 58.200 0.112 0.000 1.075 201 S CB 1.222 64.453 63.200 0.052 0.000 0.996 201 S HN 0.289 nan 8.310 nan 0.000 0.487 202 V N 2.901 122.889 119.914 0.124 0.000 2.409 202 V HA 0.673 4.793 4.120 -0.000 0.000 0.291 202 V C 0.114 176.252 176.094 0.072 0.000 1.020 202 V CA -0.805 61.554 62.300 0.099 0.000 0.848 202 V CB 1.327 33.256 31.823 0.177 0.000 0.990 202 V HN 0.955 nan 8.190 nan 0.000 0.430 203 A N 4.180 127.025 122.820 0.042 0.000 2.301 203 A HA 0.756 5.076 4.320 -0.000 0.000 0.312 203 A C -0.192 177.436 177.584 0.073 0.000 1.182 203 A CA -0.630 51.439 52.037 0.055 0.000 0.826 203 A CB 0.888 19.922 19.000 0.057 0.000 1.134 203 A HN 0.771 nan 8.150 nan 0.000 0.501 204 K N 2.299 122.748 120.400 0.081 0.000 2.264 204 K HA 0.494 4.814 4.320 -0.000 0.000 0.277 204 K C -1.408 175.268 176.600 0.126 0.000 1.067 204 K CA 0.034 56.377 56.287 0.093 0.000 0.900 204 K CB 0.560 33.100 32.500 0.067 0.000 1.124 204 K HN 0.330 nan 8.250 nan 0.000 0.469 205 V N 5.277 125.312 119.914 0.201 0.000 2.407 205 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 205 V C 0.336 176.611 176.094 0.302 0.000 1.018 205 V CA -0.603 61.853 62.300 0.259 0.000 0.842 205 V CB 0.835 32.903 31.823 0.408 0.000 0.996 205 V HN 1.092 nan 8.190 nan 0.000 0.426 206 D N 3.438 123.949 120.400 0.184 0.000 3.996 206 D HA -0.288 4.352 4.640 -0.000 0.000 0.140 206 D C 1.379 177.707 176.300 0.048 0.000 0.829 206 D CA 2.335 56.418 54.000 0.139 0.000 1.111 206 D CB -0.223 40.720 40.800 0.239 0.000 0.516 206 D HN 0.798 nan 8.370 nan 0.000 0.517 207 K N -0.123 120.216 120.400 -0.101 0.000 2.440 207 K HA 0.204 4.524 4.320 -0.000 0.000 0.206 207 K C -0.309 176.057 176.600 -0.390 0.000 1.025 207 K CA -0.165 55.954 56.287 -0.281 0.000 1.135 207 K CB 0.237 32.508 32.500 -0.382 0.000 0.856 207 K HN 0.374 nan 8.250 nan 0.000 0.502 208 Y N 0.963 121.319 120.300 0.092 0.000 2.487 208 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 208 Y C -0.159 175.750 175.900 0.015 0.000 1.076 208 Y CA -1.258 56.877 58.100 0.058 0.000 1.115 208 Y CB 1.644 40.174 38.460 0.117 0.000 1.235 208 Y HN -0.151 nan 8.280 nan 0.000 0.468 209 L N 2.909 124.201 121.223 0.115 0.000 2.322 209 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 209 L C -1.064 175.772 176.870 -0.056 0.000 1.014 209 L CA -0.959 53.904 54.840 0.038 0.000 0.815 209 L CB 1.640 43.718 42.059 0.031 0.000 1.247 209 L HN 0.342 nan 8.230 nan 0.000 0.421 210 V N 3.684 123.553 119.914 -0.075 0.000 2.638 210 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 210 V C -0.141 175.883 176.094 -0.117 0.000 1.052 210 V CA -0.629 61.568 62.300 -0.173 0.000 0.885 210 V CB 2.756 34.422 31.823 -0.262 0.000 0.999 210 V HN 0.399 nan 8.190 nan 0.000 0.424 211 V N 3.916 123.736 119.914 -0.156 0.000 2.607 211 V HA 0.324 4.444 4.120 -0.000 0.000 0.289 211 V C 0.405 176.305 176.094 -0.323 0.000 1.053 211 V CA 0.022 62.202 62.300 -0.200 0.000 0.996 211 V CB 1.215 32.916 31.823 -0.204 0.000 0.995 211 V HN 1.139 nan 8.190 nan 0.000 0.476 212 D N 3.620 123.784 120.400 -0.393 0.000 2.927 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.236 212 D C -2.289 173.898 176.300 -0.189 0.000 1.163 212 D CA -0.031 53.716 54.000 -0.423 0.000 0.801 212 D CB -0.084 40.164 40.800 -0.920 0.000 0.975 212 D HN 0.402 nan 8.370 nan 0.000 0.413 213 P HA 0.131 nan 4.420 nan 0.000 0.271 213 P C 0.064 177.370 177.300 0.010 0.000 1.216 213 P CA -0.136 62.956 63.100 -0.014 0.000 0.771 213 P CB 0.776 32.492 31.700 0.026 0.000 0.864 214 D N 2.615 123.035 120.400 0.033 0.000 2.440 214 D HA 0.001 4.641 4.640 -0.000 0.000 0.269 214 D C 1.294 177.636 176.300 0.071 0.000 1.249 214 D CA -0.506 53.522 54.000 0.046 0.000 1.055 214 D CB -0.224 40.602 40.800 0.043 0.000 1.104 214 D HN 0.059 nan 8.370 nan 0.000 0.561 215 L N -0.049 121.223 121.223 0.081 0.000 2.017 215 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 215 L C 1.539 178.448 176.870 0.064 0.000 1.073 215 L CA 1.995 56.892 54.840 0.096 0.000 0.745 215 L CB -1.046 41.070 42.059 0.095 0.000 0.894 215 L HN 0.369 nan 8.230 nan 0.000 0.432 216 D N -0.619 119.810 120.400 0.048 0.000 2.117 216 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 216 D C 2.154 178.477 176.300 0.039 0.000 0.987 216 D CA 1.233 55.251 54.000 0.030 0.000 0.829 216 D CB 0.031 40.840 40.800 0.016 0.000 0.961 216 D HN 0.453 nan 8.370 nan 0.000 0.460 217 E N 0.516 120.756 120.200 0.067 0.000 2.077 217 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 217 E C 1.972 178.624 176.600 0.087 0.000 0.989 217 E CA 0.780 57.242 56.400 0.102 0.000 0.800 217 E CB 0.003 29.793 29.700 0.151 0.000 0.746 217 E HN 0.383 nan 8.360 nan 0.000 0.452 218 E N 0.216 120.461 120.200 0.076 0.000 2.153 218 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 218 E C 2.121 178.753 176.600 0.053 0.000 0.988 218 E CA 1.283 57.726 56.400 0.072 0.000 0.811 218 E CB 0.015 29.770 29.700 0.093 0.000 0.746 218 E HN 0.222 nan 8.360 nan 0.000 0.466 219 S N 0.757 116.481 115.700 0.039 0.000 2.481 219 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 219 S C 1.970 176.580 174.600 0.016 0.000 0.996 219 S CA 0.632 58.844 58.200 0.019 0.000 0.942 219 S CB -0.448 62.755 63.200 0.005 0.000 0.768 219 S HN 0.417 nan 8.310 nan 0.000 0.520 220 I N -1.018 119.567 120.570 0.025 0.000 4.057 220 I HA 0.377 4.547 4.170 -0.000 0.000 0.334 220 I C 0.801 176.944 176.117 0.043 0.000 1.308 220 I CA -0.795 60.517 61.300 0.020 0.000 1.125 220 I CB -0.162 37.835 38.000 -0.005 0.000 1.034 220 I HN 0.208 nan 8.210 nan 0.000 0.401 221 M N 0.693 120.330 119.600 0.061 0.000 2.245 221 M HA 0.219 4.699 4.480 -0.000 0.000 0.330 221 M C 0.048 176.381 176.300 0.054 0.000 1.098 221 M CA 0.454 55.799 55.300 0.076 0.000 1.172 221 M CB 0.603 33.250 32.600 0.078 0.000 1.467 221 M HN -0.088 nan 8.290 nan 0.000 0.454 222 D N 1.687 122.121 120.400 0.057 0.000 2.120 222 D HA 0.267 4.907 4.640 -0.000 0.000 0.202 222 D C 0.375 176.695 176.300 0.033 0.000 0.972 222 D CA 1.600 55.624 54.000 0.040 0.000 0.837 222 D CB 0.162 40.986 40.800 0.040 0.000 0.989 222 D HN 0.746 nan 8.370 nan 0.000 0.469 223 A N -0.577 122.265 122.820 0.038 0.000 2.601 223 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 223 A C -1.374 176.229 177.584 0.031 0.000 1.075 223 A CA -0.836 51.218 52.037 0.027 0.000 0.671 223 A CB 1.478 20.488 19.000 0.017 0.000 1.277 223 A HN 0.048 nan 8.150 nan 0.000 0.417 224 K N 0.198 120.609 120.400 0.018 0.000 2.443 224 K HA 0.887 5.207 4.320 -0.000 0.000 0.251 224 K C -1.469 175.117 176.600 -0.023 0.000 0.972 224 K CA -0.662 55.634 56.287 0.015 0.000 0.833 224 K CB 2.308 34.822 32.500 0.022 0.000 1.317 224 K HN 0.850 nan 8.250 nan 0.000 0.441 225 I N 1.145 121.694 120.570 -0.034 0.000 2.533 225 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 225 I C -1.560 174.419 176.117 -0.230 0.000 1.056 225 I CA -0.438 60.760 61.300 -0.170 0.000 1.057 225 I CB 2.365 40.252 38.000 -0.187 0.000 1.240 225 I HN 0.810 nan 8.210 nan 0.000 0.423 226 S N 6.834 122.320 115.700 -0.356 0.000 2.478 226 S HA 0.632 5.102 4.470 -0.000 0.000 0.312 226 S C -0.943 173.405 174.600 -0.420 0.000 1.094 226 S CA -0.392 57.675 58.200 -0.221 0.000 1.081 226 S CB 0.989 64.129 63.200 -0.100 0.000 1.007 226 S HN 0.374 nan 8.310 nan 0.000 0.475 227 F N 1.156 121.090 119.950 -0.026 0.000 2.469 227 F HA 0.532 5.059 4.527 -0.000 0.000 0.332 227 F C 0.717 176.379 175.800 -0.230 0.000 1.103 227 F CA -0.608 57.288 58.000 -0.174 0.000 0.979 227 F CB 1.804 40.693 39.000 -0.184 0.000 1.137 227 F HN 0.362 nan 8.300 nan 0.000 0.463 228 S N 2.208 117.790 115.700 -0.196 0.000 2.454 228 S HA 0.634 5.104 4.470 -0.000 0.000 0.306 228 S C -1.371 173.031 174.600 -0.330 0.000 1.100 228 S CA -0.599 57.513 58.200 -0.147 0.000 1.087 228 S CB 0.634 63.795 63.200 -0.064 0.000 1.019 228 S HN 0.421 nan 8.310 nan 0.000 0.480 229 Y N 0.726 121.060 120.300 0.056 0.000 2.524 229 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 229 Y C 0.993 176.869 175.900 -0.039 0.000 1.012 229 Y CA -0.961 57.143 58.100 0.008 0.000 1.068 229 Y CB 1.592 40.050 38.460 -0.004 0.000 1.249 229 Y HN 0.629 nan 8.280 nan 0.000 0.468 230 T N -1.711 112.876 114.554 0.054 0.000 2.927 230 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 230 T C -2.239 172.374 174.700 -0.144 0.000 0.998 230 T CA -2.261 59.732 62.100 -0.178 0.000 1.019 230 T CB 1.671 70.247 68.868 -0.487 0.000 1.061 230 T HN 0.287 nan 8.240 nan 0.000 0.518 231 P HA -0.118 nan 4.420 nan 0.000 0.216 231 P C 1.051 178.283 177.300 -0.114 0.000 1.150 231 P CA 1.139 64.164 63.100 -0.125 0.000 0.843 231 P CB -0.093 31.550 31.700 -0.096 0.000 0.787 232 D N -0.727 119.583 120.400 -0.149 0.000 2.338 232 D HA -0.045 4.595 4.640 -0.000 0.000 0.239 232 D C 0.181 176.444 176.300 -0.062 0.000 1.095 232 D CA 0.100 54.043 54.000 -0.094 0.000 0.888 232 D CB -0.356 40.389 40.800 -0.091 0.000 0.899 232 D HN -0.038 nan 8.370 nan 0.000 0.525 233 L N -0.131 121.064 121.223 -0.047 0.000 3.634 233 L HA -0.221 4.119 4.340 -0.000 0.000 0.423 233 L C 0.141 177.085 176.870 0.123 0.000 1.253 233 L CA 0.553 55.404 54.840 0.018 0.000 0.885 233 L CB -2.289 39.715 42.059 -0.092 0.000 1.789 233 L HN 0.233 nan 8.230 nan 0.000 0.904 234 K N 0.150 120.605 120.400 0.091 0.000 2.172 234 K HA 0.531 4.851 4.320 -0.000 0.000 0.276 234 K C 0.446 177.106 176.600 0.100 0.000 1.013 234 K CA -0.735 55.599 56.287 0.077 0.000 0.913 234 K CB 0.675 33.180 32.500 0.008 0.000 1.055 234 K HN 0.219 nan 8.250 nan 0.000 0.461 235 I N 4.186 124.788 120.570 0.052 0.000 2.556 235 I HA -0.042 4.128 4.170 -0.000 0.000 0.284 235 I C 0.678 176.752 176.117 -0.072 0.000 1.114 235 I CA -0.069 61.167 61.300 -0.107 0.000 1.418 235 I CB 1.156 39.121 38.000 -0.058 0.000 1.394 235 I HN 0.452 nan 8.210 nan 0.000 0.552 236 V N 4.978 124.825 119.914 -0.111 0.000 3.398 236 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 236 V C 0.445 176.509 176.094 -0.050 0.000 1.496 236 V CA 0.343 62.615 62.300 -0.047 0.000 1.044 236 V CB 0.724 32.540 31.823 -0.012 0.000 0.880 236 V HN 0.958 nan 8.190 nan 0.000 0.443 237 G N 0.213 108.962 108.800 -0.085 0.000 2.596 237 G HA2 0.582 4.542 3.960 -0.000 0.000 0.296 237 G HA3 0.582 4.542 3.960 -0.000 0.000 0.296 237 G C -1.758 173.066 174.900 -0.126 0.000 1.513 237 G CA -0.445 44.605 45.100 -0.082 0.000 0.851 237 G HN 0.009 nan 8.290 nan 0.000 0.548 238 I N 0.199 120.683 120.570 -0.143 0.000 2.619 238 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 238 I C -0.732 175.252 176.117 -0.221 0.000 1.100 238 I CA -0.814 60.328 61.300 -0.264 0.000 1.043 238 I CB 2.732 40.572 38.000 -0.266 0.000 1.239 238 I HN 0.478 nan 8.210 nan 0.000 0.420 239 Q N 5.629 125.268 119.800 -0.268 0.000 2.295 239 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 239 Q C -1.212 174.677 176.000 -0.187 0.000 0.966 239 Q CA -0.686 55.011 55.803 -0.176 0.000 0.763 239 Q CB 1.806 30.474 28.738 -0.117 0.000 1.283 239 Q HN 0.507 nan 8.270 nan 0.000 0.445 240 K N 2.045 122.358 120.400 -0.145 0.000 2.270 240 K HA 0.576 4.896 4.320 -0.000 0.000 0.276 240 K C -0.933 175.628 176.600 -0.065 0.000 1.023 240 K CA -0.059 56.164 56.287 -0.107 0.000 0.955 240 K CB 1.038 33.492 32.500 -0.076 0.000 0.975 240 K HN 0.600 nan 8.250 nan 0.000 0.471 241 S N 0.768 116.441 115.700 -0.045 0.000 2.564 241 S HA 0.791 5.261 4.470 -0.000 0.000 0.274 241 S C -1.280 173.316 174.600 -0.005 0.000 1.124 241 S CA 0.249 58.437 58.200 -0.021 0.000 0.869 241 S CB 1.620 64.811 63.200 -0.015 0.000 1.105 241 S HN 1.085 nan 8.310 nan 0.000 0.472 242 G N 2.200 111.001 108.800 0.002 0.000 2.570 242 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 242 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 242 G C -0.457 174.446 174.900 0.006 0.000 1.257 242 G CA -0.431 44.674 45.100 0.009 0.000 0.846 242 G HN 0.664 nan 8.290 nan 0.000 0.627 243 K N -0.007 120.398 120.400 0.008 0.000 2.459 243 K HA 0.323 4.643 4.320 -0.000 0.000 0.193 243 K C 1.559 178.163 176.600 0.006 0.000 1.030 243 K CA 0.873 57.163 56.287 0.005 0.000 1.026 243 K CB 0.398 32.900 32.500 0.004 0.000 0.809 243 K HN 0.846 nan 8.250 nan 0.000 0.504 244 G N -0.010 108.796 108.800 0.009 0.000 2.820 244 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 244 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 244 G C -0.568 174.337 174.900 0.009 0.000 1.323 244 G CA -0.626 44.480 45.100 0.011 0.000 1.055 244 G HN 0.148 nan 8.290 nan 0.000 0.520 245 S N -1.624 114.082 115.700 0.010 0.000 2.768 245 S HA 0.842 5.312 4.470 -0.000 0.000 0.300 245 S C -0.347 174.261 174.600 0.014 0.000 1.122 245 S CA -0.690 57.515 58.200 0.009 0.000 0.995 245 S CB 1.822 65.026 63.200 0.007 0.000 1.195 245 S HN 0.641 nan 8.310 nan 0.000 0.547 246 M N 1.787 121.396 119.600 0.014 0.000 2.413 246 M HA 0.357 4.837 4.480 -0.000 0.000 0.287 246 M C -0.627 175.684 176.300 0.019 0.000 1.186 246 M CA -0.384 54.929 55.300 0.021 0.000 0.927 246 M CB 2.412 35.028 32.600 0.027 0.000 1.715 246 M HN 1.076 nan 8.290 nan 0.000 0.478 247 S N 2.738 118.448 115.700 0.018 0.000 2.624 247 S HA 0.399 4.869 4.470 -0.000 0.000 0.263 247 S C 1.005 175.618 174.600 0.023 0.000 1.287 247 S CA -0.690 57.519 58.200 0.015 0.000 0.990 247 S CB 0.717 63.921 63.200 0.008 0.000 0.950 247 S HN 0.788 nan 8.310 nan 0.000 0.561 248 L N 0.816 122.050 121.223 0.020 0.000 1.990 248 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 248 L C 3.043 179.931 176.870 0.029 0.000 1.072 248 L CA 1.820 56.675 54.840 0.025 0.000 0.755 248 L CB -0.737 41.333 42.059 0.018 0.000 0.889 248 L HN 0.769 nan 8.230 nan 0.000 0.432 249 Q N -0.566 119.245 119.800 0.019 0.000 2.230 249 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 249 Q C 1.816 177.828 176.000 0.021 0.000 0.963 249 Q CA 1.028 56.840 55.803 0.015 0.000 0.866 249 Q CB -0.017 28.723 28.738 0.004 0.000 0.931 249 Q HN 0.463 nan 8.270 nan 0.000 0.452 250 D N 0.758 121.173 120.400 0.026 0.000 2.104 250 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 250 D C 1.766 178.107 176.300 0.068 0.000 0.994 250 D CA 1.125 55.147 54.000 0.037 0.000 0.830 250 D CB -0.115 40.707 40.800 0.037 0.000 0.959 250 D HN 0.262 nan 8.370 nan 0.000 0.452 251 I N 0.866 121.488 120.570 0.086 0.000 2.252 251 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 251 I C 2.216 178.410 176.117 0.128 0.000 1.102 251 I CA 0.889 62.279 61.300 0.151 0.000 1.385 251 I CB -0.129 37.953 38.000 0.137 0.000 1.064 251 I HN -0.074 nan 8.210 nan 0.000 0.414 252 D N 0.851 121.290 120.400 0.066 0.000 2.103 252 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 252 D C 2.173 178.468 176.300 -0.007 0.000 0.997 252 D CA 1.795 55.811 54.000 0.026 0.000 0.833 252 D CB -0.074 40.735 40.800 0.016 0.000 0.961 252 D HN 0.372 nan 8.370 nan 0.000 0.447 253 Q N -0.245 119.556 119.800 0.002 0.000 2.124 253 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 253 Q C 2.252 178.235 176.000 -0.028 0.000 0.977 253 Q CA 1.379 57.173 55.803 -0.015 0.000 0.850 253 Q CB -0.145 28.591 28.738 -0.003 0.000 0.901 253 Q HN 0.315 nan 8.270 nan 0.000 0.429 254 A N 1.387 124.217 122.820 0.016 0.000 1.908 254 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 254 A C 1.953 179.432 177.584 -0.175 0.000 1.181 254 A CA 1.920 53.987 52.037 0.049 0.000 0.627 254 A CB -0.524 18.621 19.000 0.241 0.000 0.818 254 A HN 0.444 nan 8.150 nan 0.000 0.445 255 E N 0.497 120.457 120.200 -0.400 0.000 2.072 255 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 255 E C 1.729 178.100 176.600 -0.381 0.000 0.982 255 E CA 1.611 57.485 56.400 -0.877 0.000 0.803 255 E CB -0.556 28.678 29.700 -0.778 0.000 0.755 255 E HN 0.514 nan 8.360 nan 0.000 0.453 256 N N -0.040 118.535 118.700 -0.208 0.000 2.036 256 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 256 N C 1.685 177.115 175.510 -0.133 0.000 1.037 256 N CA 2.372 55.339 53.050 -0.138 0.000 0.855 256 N CB -0.556 37.879 38.487 -0.087 0.000 1.033 256 N HN 0.351 nan 8.380 nan 0.000 0.423 257 T N 1.339 115.828 114.554 -0.108 0.000 2.674 257 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 257 T C 2.015 176.672 174.700 -0.071 0.000 1.039 257 T CA 1.538 63.595 62.100 -0.071 0.000 1.150 257 T CB -0.500 68.346 68.868 -0.037 0.000 0.864 257 T HN 0.363 nan 8.240 nan 0.000 0.427 258 A N 1.627 124.400 122.820 -0.078 0.000 1.917 258 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 258 A C 2.306 179.826 177.584 -0.107 0.000 1.182 258 A CA 2.184 54.233 52.037 0.020 0.000 0.633 258 A CB -0.665 18.378 19.000 0.071 0.000 0.819 258 A HN 0.449 nan 8.150 nan 0.000 0.448 259 R N 0.142 120.459 120.500 -0.306 0.000 2.075 259 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 259 R C 2.408 178.476 176.300 -0.387 0.000 1.126 259 R CA 1.954 57.667 56.100 -0.644 0.000 0.963 259 R CB -0.286 29.723 30.300 -0.486 0.000 0.858 259 R HN 0.653 nan 8.270 nan 0.000 0.435 260 S N -1.323 114.248 115.700 -0.215 0.000 2.489 260 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 260 S C 1.627 176.168 174.600 -0.099 0.000 0.995 260 S CA 1.168 59.281 58.200 -0.144 0.000 0.934 260 S CB 0.070 63.211 63.200 -0.099 0.000 0.771 260 S HN 0.298 nan 8.310 nan 0.000 0.522 261 T N 2.509 117.021 114.554 -0.070 0.000 2.896 261 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 261 T C 2.258 176.945 174.700 -0.021 0.000 1.050 261 T CA 1.031 63.140 62.100 0.016 0.000 1.140 261 T CB -0.710 68.235 68.868 0.127 0.000 0.877 261 T HN 0.594 nan 8.240 nan 0.000 0.457 262 A N 1.478 124.239 122.820 -0.099 0.000 1.917 262 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 262 A C 2.555 180.066 177.584 -0.122 0.000 1.182 262 A CA 1.717 53.681 52.037 -0.122 0.000 0.633 262 A CB -1.218 17.579 19.000 -0.338 0.000 0.819 262 A HN 0.363 nan 8.150 nan 0.000 0.448 263 V N 0.033 119.861 119.914 -0.143 0.000 2.287 263 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 263 V C 2.442 178.488 176.094 -0.080 0.000 1.053 263 V CA 2.546 64.780 62.300 -0.109 0.000 1.027 263 V CB -0.841 30.919 31.823 -0.106 0.000 0.646 263 V HN 0.587 nan 8.190 nan 0.000 0.447 264 K N -0.245 120.115 120.400 -0.068 0.000 2.026 264 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 264 K C 2.116 178.671 176.600 -0.075 0.000 1.048 264 K CA 1.471 57.725 56.287 -0.055 0.000 0.929 264 K CB -0.443 32.040 32.500 -0.028 0.000 0.713 264 K HN 0.256 nan 8.250 nan 0.000 0.439 265 L N 1.350 122.507 121.223 -0.110 0.000 2.056 265 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 265 L C 1.894 178.696 176.870 -0.114 0.000 1.078 265 L CA 1.423 56.158 54.840 -0.176 0.000 0.749 265 L CB -0.278 41.600 42.059 -0.300 0.000 0.901 265 L HN 0.135 nan 8.230 nan 0.000 0.433 266 L N -0.748 120.425 121.223 -0.084 0.000 2.042 266 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 266 L C 2.524 179.358 176.870 -0.060 0.000 1.076 266 L CA 1.551 56.353 54.840 -0.062 0.000 0.749 266 L CB -0.556 41.471 42.059 -0.052 0.000 0.893 266 L HN 0.345 nan 8.230 nan 0.000 0.432 267 E N -0.413 119.751 120.200 -0.060 0.000 2.077 267 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 267 E C 2.085 178.653 176.600 -0.054 0.000 0.989 267 E CA 1.286 57.653 56.400 -0.056 0.000 0.800 267 E CB -0.041 29.628 29.700 -0.053 0.000 0.746 267 E HN 0.480 nan 8.360 nan 0.000 0.452 268 E N 0.538 120.711 120.200 -0.044 0.000 2.072 268 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 268 E C 2.163 178.804 176.600 0.068 0.000 0.982 268 E CA 0.334 56.726 56.400 -0.013 0.000 0.803 268 E CB 0.057 29.758 29.700 0.002 0.000 0.755 268 E HN 0.058 nan 8.360 nan 0.000 0.453 269 L N 1.711 122.953 121.223 0.031 0.000 2.013 269 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 269 L C 1.925 178.793 176.870 -0.004 0.000 1.073 269 L CA 1.945 56.803 54.840 0.030 0.000 0.753 269 L CB -0.285 41.747 42.059 -0.045 0.000 0.890 269 L HN -0.040 nan 8.230 nan 0.000 0.432 270 K N -0.643 119.722 120.400 -0.059 0.000 2.057 270 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 270 K C 2.165 178.716 176.600 -0.081 0.000 1.049 270 K CA 1.649 57.879 56.287 -0.096 0.000 0.931 270 K CB -0.174 32.273 32.500 -0.088 0.000 0.714 270 K HN 0.289 nan 8.250 nan 0.000 0.440 271 K N -0.058 120.288 120.400 -0.089 0.000 2.074 271 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 271 K C 1.990 178.493 176.600 -0.162 0.000 1.048 271 K CA 1.733 57.936 56.287 -0.141 0.000 0.926 271 K CB -0.180 32.198 32.500 -0.203 0.000 0.713 271 K HN 0.297 nan 8.250 nan 0.000 0.444 272 H N -0.003 119.030 119.070 -0.061 0.000 2.357 272 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 272 H C 1.692 176.988 175.328 -0.054 0.000 1.082 272 H CA 1.245 57.263 56.048 -0.050 0.000 1.342 272 H CB 0.109 29.841 29.762 -0.051 0.000 1.389 272 H HN 0.049 nan 8.280 nan 0.000 0.511 273 L N -0.748 120.492 121.223 0.028 0.000 2.554 273 L HA 0.136 4.476 4.340 -0.000 0.000 0.226 273 L C 1.040 177.886 176.870 -0.040 0.000 1.137 273 L CA 0.422 55.239 54.840 -0.039 0.000 0.863 273 L CB -0.046 41.897 42.059 -0.193 0.000 0.985 273 L HN 0.489 nan 8.230 nan 0.000 0.451 274 G N 1.363 110.138 108.800 -0.041 0.000 2.289 274 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 274 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 274 G C 0.361 175.232 174.900 -0.048 0.000 1.089 274 G CA 0.143 45.222 45.100 -0.036 0.000 0.939 274 G HN 0.275 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.525 120.570 -0.075 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 275 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494