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 1pwe_1_E DATA FIRST_RESID 6 DATA SEQUENCE SLHVKTPLRD SMALSKVAGT SVFLKMDSSQ PSGSFKIRGI GHLCKMKAKQ DATA SEQUENCE GCKHFVCSSA GNAGMATAYA ARRLGLPATI VVPSTTPALT IERLKNEGAT DATA SEQUENCE VEVVGEMLDE AIQLAKALEK NNPGWVYISP FDDPLIWEGH TSLVKELKET DATA SEQUENCE LSAKPGAIVL SVGGGGLLCG VVQGLREVGW EDVPIIAMET FGAHSFHAAV DATA SEQUENCE KEGKLVTLPK ITSVAKALGV NTVGAQTLKL FYEHPIFSEV ISDQEAVTAI DATA SEQUENCE EKFVDDEKIL VEPACGAALA AVYSGVVCRL QAEARLQTPL ASLVVIVCGG DATA SEQUENCE SNISLAQLQA LKAQL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.586 174.600 -0.023 0.000 1.055 6 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 6 S CB 0.000 63.232 63.200 0.053 0.000 0.593 7 L N 2.704 123.965 121.223 0.063 0.000 2.046 7 L HA -0.021 4.319 4.340 0.000 0.000 0.208 7 L C 1.481 178.460 176.870 0.181 0.000 1.077 7 L CA 1.402 56.320 54.840 0.130 0.000 0.747 7 L CB -0.735 41.407 42.059 0.139 0.000 0.896 7 L HN 0.680 nan 8.230 nan 0.000 0.432 8 H N -0.213 118.919 119.070 0.103 0.000 2.437 8 H HA 0.525 5.082 4.556 0.000 0.000 0.338 8 H C -0.342 175.022 175.328 0.061 0.000 1.495 8 H CA -0.389 55.706 56.048 0.078 0.000 1.453 8 H CB 1.146 30.953 29.762 0.075 0.000 1.707 8 H HN -0.069 nan 8.280 nan 0.000 0.655 9 V N -2.444 117.449 119.914 -0.034 0.000 3.040 9 V HA 0.396 4.516 4.120 0.000 0.000 0.312 9 V C -0.153 175.960 176.094 0.032 0.000 1.115 9 V CA -1.363 60.880 62.300 -0.094 0.000 0.998 9 V CB 1.879 33.687 31.823 -0.025 0.000 1.042 9 V HN 0.874 nan 8.190 nan 0.000 0.433 10 K N 2.957 123.358 120.400 0.002 0.000 2.220 10 K HA 0.325 4.645 4.320 0.000 0.000 0.283 10 K C 0.348 176.976 176.600 0.046 0.000 1.098 10 K CA 0.083 56.403 56.287 0.055 0.000 0.928 10 K CB -0.057 32.460 32.500 0.028 0.000 1.214 10 K HN 1.081 nan 8.250 nan 0.000 0.442 11 T N 2.661 117.256 114.554 0.068 0.000 2.918 11 T HA 0.262 4.612 4.350 0.000 0.000 0.302 11 T C -2.030 172.693 174.700 0.037 0.000 1.045 11 T CA -1.557 60.574 62.100 0.051 0.000 1.114 11 T CB 0.823 69.730 68.868 0.066 0.000 0.965 11 T HN 0.412 nan 8.240 nan 0.000 0.540 12 P HA 0.225 nan 4.420 nan 0.000 0.271 12 P C -0.920 176.386 177.300 0.010 0.000 1.233 12 P CA -0.614 62.492 63.100 0.009 0.000 0.789 12 P CB 0.499 32.202 31.700 0.005 0.000 0.951 13 L N 1.869 123.077 121.223 -0.025 0.000 2.401 13 L HA 0.352 4.692 4.340 0.000 0.000 0.263 13 L C 0.278 177.090 176.870 -0.097 0.000 1.004 13 L CA -0.480 54.332 54.840 -0.047 0.000 0.881 13 L CB 0.538 42.542 42.059 -0.091 0.000 1.219 13 L HN 0.233 nan 8.230 nan 0.000 0.441 14 R N 1.732 122.221 120.500 -0.018 0.000 2.490 14 R HA 0.228 4.568 4.340 0.000 0.000 0.280 14 R C -0.555 175.764 176.300 0.031 0.000 1.077 14 R CA -0.483 55.614 56.100 -0.004 0.000 1.065 14 R CB 0.693 31.024 30.300 0.051 0.000 1.003 14 R HN 0.464 nan 8.270 nan 0.000 0.470 15 D N 1.440 121.855 120.400 0.026 0.000 2.499 15 D HA -0.012 4.628 4.640 0.000 0.000 0.225 15 D C -0.646 175.762 176.300 0.179 0.000 1.124 15 D CA -0.122 54.005 54.000 0.211 0.000 0.938 15 D CB 0.642 41.520 40.800 0.131 0.000 1.014 15 D HN 0.293 nan 8.370 nan 0.000 0.517 16 S N 3.927 119.740 115.700 0.189 0.000 2.457 16 S HA 0.032 4.502 4.470 0.000 0.000 0.294 16 S C 1.441 176.085 174.600 0.073 0.000 1.201 16 S CA -0.535 57.731 58.200 0.109 0.000 1.112 16 S CB 0.147 63.414 63.200 0.111 0.000 1.018 16 S HN 0.476 nan 8.310 nan 0.000 0.511 17 M N 5.635 125.267 119.600 0.054 0.000 2.213 17 M HA 0.045 4.525 4.480 0.000 0.000 0.263 17 M C 2.043 178.359 176.300 0.027 0.000 1.062 17 M CA 1.785 57.107 55.300 0.036 0.000 1.105 17 M CB -0.928 31.688 32.600 0.027 0.000 1.385 17 M HN 0.821 nan 8.290 nan 0.000 0.417 18 A N -0.857 121.983 122.820 0.033 0.000 1.854 18 A HA -0.055 4.265 4.320 0.000 0.000 0.214 18 A C 1.940 179.542 177.584 0.031 0.000 1.192 18 A CA 1.276 53.339 52.037 0.042 0.000 0.611 18 A CB -0.792 18.244 19.000 0.060 0.000 0.832 18 A HN 0.397 nan 8.150 nan 0.000 0.442 19 L N 0.033 121.261 121.223 0.009 0.000 2.217 19 L HA -0.032 4.308 4.340 0.000 0.000 0.211 19 L C 2.677 179.500 176.870 -0.079 0.000 1.107 19 L CA 1.630 56.419 54.840 -0.084 0.000 0.783 19 L CB -0.457 41.532 42.059 -0.116 0.000 0.919 19 L HN 0.276 nan 8.230 nan 0.000 0.442 20 S N -0.660 115.016 115.700 -0.040 0.000 2.368 20 S HA -0.218 4.252 4.470 0.000 0.000 0.224 20 S C 1.997 176.570 174.600 -0.045 0.000 1.029 20 S CA 1.242 59.409 58.200 -0.055 0.000 0.988 20 S CB -0.151 63.029 63.200 -0.034 0.000 0.838 20 S HN 0.377 nan 8.310 nan 0.000 0.462 21 K N 1.101 121.489 120.400 -0.020 0.000 2.032 21 K HA -0.101 4.219 4.320 0.000 0.000 0.209 21 K C 1.916 178.508 176.600 -0.014 0.000 1.048 21 K CA 1.416 57.696 56.287 -0.011 0.000 0.927 21 K CB -0.254 32.251 32.500 0.008 0.000 0.712 21 K HN 0.164 nan 8.250 nan 0.000 0.441 22 V N 1.015 120.921 119.914 -0.013 0.000 2.358 22 V HA -0.205 3.915 4.120 0.000 0.000 0.246 22 V C 2.339 178.409 176.094 -0.041 0.000 1.047 22 V CA 2.023 64.317 62.300 -0.009 0.000 1.035 22 V CB -0.514 31.311 31.823 0.003 0.000 0.658 22 V HN 0.512 nan 8.190 nan 0.000 0.452 23 A N -0.701 122.073 122.820 -0.076 0.000 2.119 23 A HA 0.325 4.645 4.320 0.000 0.000 0.216 23 A C 1.989 179.527 177.584 -0.076 0.000 1.152 23 A CA 1.106 53.090 52.037 -0.088 0.000 0.708 23 A CB -0.533 18.394 19.000 -0.121 0.000 0.805 23 A HN 1.292 nan 8.150 nan 0.000 0.460 24 G N -1.445 107.316 108.800 -0.065 0.000 2.176 24 G HA2 -0.080 3.880 3.960 0.000 0.000 0.252 24 G HA3 -0.080 3.880 3.960 0.000 0.000 0.252 24 G C 0.281 175.136 174.900 -0.076 0.000 1.024 24 G CA 1.145 46.209 45.100 -0.059 0.000 0.755 24 G HN 1.700 nan 8.290 nan 0.000 0.507 25 T N -1.800 112.697 114.554 -0.095 0.000 2.827 25 T HA 0.560 4.910 4.350 0.000 0.000 0.328 25 T C 0.009 174.615 174.700 -0.157 0.000 1.598 25 T CA 0.606 62.633 62.100 -0.122 0.000 1.043 25 T CB 1.135 69.922 68.868 -0.135 0.000 1.447 25 T HN 0.702 nan 8.240 nan 0.000 0.491 26 S N 1.712 117.289 115.700 -0.206 0.000 2.525 26 S HA 0.413 4.883 4.470 0.000 0.000 0.285 26 S C -0.161 174.184 174.600 -0.424 0.000 1.283 26 S CA -0.360 57.659 58.200 -0.301 0.000 1.072 26 S CB 0.023 62.986 63.200 -0.394 0.000 0.867 26 S HN 0.561 nan 8.310 nan 0.000 0.492 27 V N 5.818 125.551 119.914 -0.301 0.000 2.448 27 V HA 0.482 4.602 4.120 0.000 0.000 0.295 27 V C -0.499 175.589 176.094 -0.010 0.000 1.025 27 V CA -0.597 61.574 62.300 -0.214 0.000 0.859 27 V CB 1.000 32.760 31.823 -0.105 0.000 0.988 27 V HN 0.791 nan 8.190 nan 0.000 0.431 28 F N 4.633 124.570 119.950 -0.021 0.000 2.469 28 F HA 0.603 5.130 4.527 0.000 0.000 0.332 28 F C -0.087 175.720 175.800 0.011 0.000 1.103 28 F CA -1.039 56.961 58.000 0.000 0.000 0.979 28 F CB 1.856 40.857 39.000 0.001 0.000 1.137 28 F HN 0.194 nan 8.300 nan 0.000 0.463 29 L N 3.661 125.024 121.223 0.233 0.000 2.287 29 L HA 0.385 4.725 4.340 0.000 0.000 0.287 29 L C -0.355 176.586 176.870 0.118 0.000 1.022 29 L CA -0.966 53.969 54.840 0.158 0.000 0.814 29 L CB 1.473 43.656 42.059 0.207 0.000 1.217 29 L HN 0.403 nan 8.230 nan 0.000 0.420 30 K N 4.513 124.968 120.400 0.091 0.000 2.250 30 K HA 0.268 4.588 4.320 0.000 0.000 0.285 30 K C 0.157 176.801 176.600 0.074 0.000 1.097 30 K CA -0.252 56.079 56.287 0.072 0.000 0.913 30 K CB 0.518 33.054 32.500 0.061 0.000 1.179 30 K HN 0.402 nan 8.250 nan 0.000 0.462 31 M N 3.474 123.122 119.600 0.081 0.000 3.722 31 M HA 0.005 4.485 4.480 0.000 0.000 0.183 31 M C -0.140 176.209 176.300 0.081 0.000 1.485 31 M CA 0.274 55.629 55.300 0.092 0.000 1.685 31 M CB -0.915 31.735 32.600 0.084 0.000 1.198 31 M HN 0.479 nan 8.290 nan 0.000 0.494 32 D N 0.471 120.920 120.400 0.082 0.000 2.378 32 D HA -0.080 4.560 4.640 0.000 0.000 0.222 32 D C 1.792 178.143 176.300 0.085 0.000 0.980 32 D CA 0.755 54.812 54.000 0.095 0.000 0.907 32 D CB 0.253 41.132 40.800 0.131 0.000 0.899 32 D HN 0.509 nan 8.370 nan 0.000 0.527 33 S N -1.470 114.279 115.700 0.083 0.000 2.474 33 S HA -0.053 4.417 4.470 0.000 0.000 0.235 33 S C 1.784 176.411 174.600 0.044 0.000 0.997 33 S CA 0.517 58.760 58.200 0.072 0.000 0.949 33 S CB 0.020 63.283 63.200 0.105 0.000 0.766 33 S HN -0.035 nan 8.310 nan 0.000 0.517 34 S N 1.301 117.027 115.700 0.042 0.000 2.593 34 S HA 0.206 4.676 4.470 0.000 0.000 0.217 34 S C 0.489 175.085 174.600 -0.006 0.000 0.966 34 S CA -0.196 58.015 58.200 0.017 0.000 0.914 34 S CB -0.101 63.113 63.200 0.025 0.000 0.776 34 S HN 0.504 nan 8.310 nan 0.000 0.523 35 Q N 1.465 121.264 119.800 -0.002 0.000 2.364 35 Q HA 0.143 4.483 4.340 0.000 0.000 0.267 35 Q C -1.659 174.266 176.000 -0.125 0.000 0.999 35 Q CA -1.553 54.235 55.803 -0.026 0.000 0.886 35 Q CB 0.119 28.862 28.738 0.008 0.000 1.243 35 Q HN 0.057 nan 8.270 nan 0.000 0.415 36 P HA -0.256 nan 4.420 nan 0.000 0.217 36 P C 1.497 178.455 177.300 -0.570 0.000 1.162 36 P CA 2.142 64.939 63.100 -0.505 0.000 0.901 36 P CB 0.088 31.291 31.700 -0.828 0.000 0.793 37 S N -1.728 113.689 115.700 -0.471 0.000 2.387 37 S HA -0.100 4.370 4.470 0.000 0.000 0.230 37 S C 1.645 176.138 174.600 -0.179 0.000 1.035 37 S CA 2.121 60.151 58.200 -0.285 0.000 1.014 37 S CB -1.074 62.037 63.200 -0.148 0.000 0.836 37 S HN 0.350 nan 8.310 nan 0.000 0.466 38 G N -0.511 108.203 108.800 -0.143 0.000 2.227 38 G HA2 -0.049 3.911 3.960 0.000 0.000 0.168 38 G HA3 -0.049 3.911 3.960 0.000 0.000 0.168 38 G C 0.091 174.965 174.900 -0.044 0.000 1.006 38 G CA 0.344 45.397 45.100 -0.079 0.000 0.684 38 G HN 1.678 nan 8.290 nan 0.000 0.489 39 S N -0.878 114.782 115.700 -0.067 0.000 2.656 39 S HA 0.652 5.122 4.470 0.000 0.000 0.273 39 S C 0.726 175.279 174.600 -0.077 0.000 1.168 39 S CA -0.084 58.090 58.200 -0.043 0.000 0.817 39 S CB 0.703 63.836 63.200 -0.112 0.000 1.146 39 S HN 1.310 nan 8.310 nan 0.000 0.475 40 F N 0.811 120.722 119.950 -0.064 0.000 2.333 40 F HA 0.248 4.775 4.527 0.000 0.000 0.300 40 F C 1.779 177.512 175.800 -0.110 0.000 1.083 40 F CA 0.815 58.759 58.000 -0.093 0.000 1.395 40 F CB -0.610 38.298 39.000 -0.154 0.000 1.056 40 F HN 0.543 nan 8.300 nan 0.000 0.529 41 K N 0.575 120.151 120.400 -1.375 0.000 2.218 41 K HA -0.199 4.121 4.320 0.000 0.000 0.205 41 K C 1.916 178.363 176.600 -0.255 0.000 1.046 41 K CA 1.544 57.253 56.287 -0.965 0.000 0.933 41 K CB -0.547 31.522 32.500 -0.719 0.000 0.728 41 K HN 0.372 nan 8.250 nan 0.000 0.454 42 I N 1.664 122.139 120.570 -0.158 0.000 2.567 42 I HA -0.240 3.930 4.170 0.000 0.000 0.257 42 I C 1.819 177.982 176.117 0.075 0.000 1.184 42 I CA 1.195 62.493 61.300 -0.002 0.000 1.451 42 I CB -0.099 37.922 38.000 0.035 0.000 1.089 42 I HN 0.053 nan 8.210 nan 0.000 0.441 43 R N 0.029 120.567 120.500 0.064 0.000 2.109 43 R HA -0.129 4.211 4.340 0.000 0.000 0.227 43 R C 2.332 178.687 176.300 0.091 0.000 1.132 43 R CA 1.722 57.816 56.100 -0.011 0.000 0.907 43 R CB -1.437 28.853 30.300 -0.016 0.000 0.825 43 R HN 0.479 nan 8.270 nan 0.000 0.432 44 G N 1.241 110.185 108.800 0.239 0.000 2.408 44 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 44 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 44 G C 1.418 176.318 174.900 -0.001 0.000 1.150 44 G CA 0.448 45.507 45.100 -0.068 0.000 0.776 44 G HN 0.074 nan 8.290 nan 0.000 0.542 45 I N 1.794 122.392 120.570 0.047 0.000 2.202 45 I HA -0.066 4.104 4.170 0.000 0.000 0.242 45 I C 3.034 179.133 176.117 -0.029 0.000 1.091 45 I CA 1.418 62.712 61.300 -0.010 0.000 1.368 45 I CB -1.544 36.440 38.000 -0.027 0.000 1.058 45 I HN 0.232 nan 8.210 nan 0.000 0.410 46 G N -0.294 108.518 108.800 0.021 0.000 2.422 46 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 46 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 46 G C 1.639 176.566 174.900 0.044 0.000 1.146 46 G CA 1.161 46.276 45.100 0.025 0.000 0.769 46 G HN 0.425 nan 8.290 nan 0.000 0.547 47 H N 0.112 119.186 119.070 0.005 0.000 2.293 47 H HA 0.023 4.579 4.556 0.000 0.000 0.300 47 H C 2.342 177.662 175.328 -0.013 0.000 1.082 47 H CA 1.361 57.411 56.048 0.005 0.000 1.308 47 H CB -0.290 29.461 29.762 -0.019 0.000 1.375 47 H HN 0.148 nan 8.280 nan 0.000 0.495 48 L N -0.030 121.135 121.223 -0.097 0.000 2.046 48 L HA -0.198 4.142 4.340 0.000 0.000 0.208 48 L C 2.220 179.051 176.870 -0.064 0.000 1.077 48 L CA 1.789 56.556 54.840 -0.123 0.000 0.747 48 L CB -1.301 40.725 42.059 -0.055 0.000 0.896 48 L HN 0.516 nan 8.230 nan 0.000 0.432 49 C N 0.005 119.266 119.300 -0.065 0.000 2.446 49 C HA -0.155 4.305 4.460 0.000 0.000 0.277 49 C C 2.839 177.848 174.990 0.032 0.000 1.275 49 C CA 1.091 60.082 59.018 -0.046 0.000 1.727 49 C CB -0.668 26.768 27.740 -0.507 0.000 2.010 49 C HN 0.508 nan 8.230 nan 0.000 0.486 50 K N 0.109 120.470 120.400 -0.064 0.000 2.097 50 K HA -0.186 4.134 4.320 0.000 0.000 0.206 50 K C 2.017 178.588 176.600 -0.048 0.000 1.049 50 K CA 1.508 57.769 56.287 -0.043 0.000 0.933 50 K CB -0.246 32.225 32.500 -0.049 0.000 0.717 50 K HN 0.279 nan 8.250 nan 0.000 0.442 51 M N 1.242 120.765 119.600 -0.128 0.000 2.086 51 M HA -0.121 4.359 4.480 0.000 0.000 0.261 51 M C 1.715 177.993 176.300 -0.036 0.000 1.067 51 M CA 1.651 56.875 55.300 -0.126 0.000 1.116 51 M CB 0.000 32.464 32.600 -0.228 0.000 1.348 51 M HN -0.050 nan 8.290 nan 0.000 0.407 52 K N -0.234 120.178 120.400 0.019 0.000 2.097 52 K HA 0.035 4.355 4.320 0.000 0.000 0.205 52 K C 2.027 178.645 176.600 0.031 0.000 1.050 52 K CA 1.391 57.700 56.287 0.038 0.000 0.938 52 K CB -0.878 31.678 32.500 0.093 0.000 0.718 52 K HN 0.435 nan 8.250 nan 0.000 0.442 53 A N 1.521 124.407 122.820 0.110 0.000 1.902 53 A HA -0.203 4.117 4.320 0.000 0.000 0.217 53 A C 2.173 179.768 177.584 0.020 0.000 1.181 53 A CA 1.835 53.921 52.037 0.083 0.000 0.623 53 A CB -0.328 18.752 19.000 0.133 0.000 0.818 53 A HN 0.160 nan 8.150 nan 0.000 0.443 54 K N -0.074 120.332 120.400 0.010 0.000 2.057 54 K HA -0.120 4.200 4.320 0.000 0.000 0.207 54 K C 1.913 178.508 176.600 -0.008 0.000 1.049 54 K CA 1.596 57.880 56.287 -0.003 0.000 0.931 54 K CB -0.200 32.294 32.500 -0.011 0.000 0.714 54 K HN 0.645 nan 8.250 nan 0.000 0.440 55 Q N -1.018 118.775 119.800 -0.011 0.000 2.431 55 Q HA 0.100 4.440 4.340 0.000 0.000 0.210 55 Q C 0.536 176.525 176.000 -0.017 0.000 0.958 55 Q CA 0.543 56.337 55.803 -0.014 0.000 0.957 55 Q CB 0.454 29.182 28.738 -0.017 0.000 1.007 55 Q HN 0.525 nan 8.270 nan 0.000 0.511 56 G N 0.611 109.399 108.800 -0.020 0.000 2.176 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 56 G C 0.312 175.186 174.900 -0.044 0.000 0.986 56 G CA -0.168 44.919 45.100 -0.022 0.000 0.643 56 G HN 0.479 nan 8.290 nan 0.000 0.522 57 C N 1.760 121.010 119.300 -0.083 0.000 2.563 57 C HA 0.485 4.945 4.460 0.000 0.000 0.411 57 C C 1.860 176.733 174.990 -0.194 0.000 1.386 57 C CA 1.211 60.120 59.018 -0.182 0.000 1.703 57 C CB 0.051 27.586 27.740 -0.341 0.000 2.596 57 C HN 0.687 nan 8.230 nan 0.000 0.605 58 K N 3.018 123.310 120.400 -0.180 0.000 2.402 58 K HA 0.277 4.597 4.320 0.000 0.000 0.204 58 K C 0.010 176.465 176.600 -0.242 0.000 1.056 58 K CA -0.071 56.136 56.287 -0.133 0.000 1.069 58 K CB 0.218 32.727 32.500 0.015 0.000 0.888 58 K HN 0.896 nan 8.250 nan 0.000 0.546 59 H N -0.635 118.049 119.070 -0.644 0.000 3.151 59 H HA 0.305 4.861 4.556 0.000 0.000 0.333 59 H C -1.810 172.980 175.328 -0.897 0.000 1.093 59 H CA -0.762 54.755 56.048 -0.885 0.000 1.342 59 H CB 1.024 29.762 29.762 -1.707 0.000 1.983 59 H HN -0.040 nan 8.280 nan 0.000 0.503 60 F N 3.867 123.698 119.950 -0.197 0.000 2.422 60 F HA 0.577 5.104 4.527 0.000 0.000 0.333 60 F C -0.393 175.434 175.800 0.046 0.000 1.095 60 F CA -0.695 57.269 58.000 -0.060 0.000 1.038 60 F CB 1.732 40.681 39.000 -0.086 0.000 1.156 60 F HN 0.170 nan 8.300 nan 0.000 0.483 61 V N 2.481 122.565 119.914 0.284 0.000 2.638 61 V HA 0.524 4.644 4.120 0.000 0.000 0.306 61 V C -0.981 175.326 176.094 0.356 0.000 1.052 61 V CA -0.829 61.652 62.300 0.302 0.000 0.885 61 V CB 1.931 33.961 31.823 0.344 0.000 0.999 61 V HN 0.962 nan 8.190 nan 0.000 0.424 62 C N 3.318 122.789 119.300 0.285 0.000 2.888 62 C HA 0.696 5.156 4.460 0.000 0.000 0.308 62 C C 0.895 176.039 174.990 0.257 0.000 1.213 62 C CA 0.194 59.342 59.018 0.217 0.000 1.461 62 C CB 1.912 29.705 27.740 0.089 0.000 1.934 62 C HN 1.041 nan 8.230 nan 0.000 0.474 63 S N 2.241 118.109 115.700 0.280 0.000 2.588 63 S HA 0.377 4.847 4.470 0.000 0.000 0.245 63 S C -0.178 174.497 174.600 0.124 0.000 1.021 63 S CA -0.241 58.090 58.200 0.218 0.000 1.006 63 S CB -0.134 63.231 63.200 0.276 0.000 0.830 63 S HN 0.673 nan 8.310 nan 0.000 0.468 64 S N 1.134 116.888 115.700 0.091 0.000 2.519 64 S HA 0.702 5.172 4.470 0.000 0.000 0.309 64 S C 0.791 175.420 174.600 0.049 0.000 1.100 64 S CA -0.448 57.788 58.200 0.060 0.000 1.059 64 S CB 1.637 64.867 63.200 0.050 0.000 1.008 64 S HN 0.550 nan 8.310 nan 0.000 0.478 65 A N 2.823 125.669 122.820 0.043 0.000 2.208 65 A HA 0.401 4.721 4.320 0.000 0.000 0.209 65 A C 1.243 178.842 177.584 0.026 0.000 1.161 65 A CA 0.728 52.786 52.037 0.036 0.000 0.782 65 A CB -0.454 18.567 19.000 0.034 0.000 0.816 65 A HN 0.780 nan 8.150 nan 0.000 0.477 66 G N -0.668 108.147 108.800 0.024 0.000 2.783 66 G HA2 0.171 4.131 3.960 0.000 0.000 0.182 66 G HA3 0.171 4.131 3.960 0.000 0.000 0.182 66 G C 0.719 175.619 174.900 -0.000 0.000 1.516 66 G CA 0.091 45.200 45.100 0.015 0.000 1.079 66 G HN 0.244 nan 8.290 nan 0.000 0.573 67 N N 0.510 119.202 118.700 -0.014 0.000 2.137 67 N HA -0.179 4.561 4.740 0.000 0.000 0.190 67 N C 2.373 177.844 175.510 -0.066 0.000 1.017 67 N CA 1.399 54.418 53.050 -0.051 0.000 0.859 67 N CB -0.489 37.949 38.487 -0.082 0.000 1.002 67 N HN 0.428 nan 8.380 nan 0.000 0.428 68 A N 0.883 123.677 122.820 -0.043 0.000 1.877 68 A HA -0.032 4.288 4.320 0.000 0.000 0.216 68 A C 2.455 180.026 177.584 -0.022 0.000 1.186 68 A CA 2.014 54.030 52.037 -0.035 0.000 0.620 68 A CB -1.243 17.759 19.000 0.003 0.000 0.822 68 A HN 0.363 nan 8.150 nan 0.000 0.443 69 G N -1.082 107.717 108.800 -0.001 0.000 2.421 69 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 69 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 69 G C 1.531 176.434 174.900 0.004 0.000 1.171 69 G CA 1.240 46.347 45.100 0.012 0.000 0.775 69 G HN 0.307 nan 8.290 nan 0.000 0.543 70 M N 1.282 120.880 119.600 -0.003 0.000 2.108 70 M HA -0.050 4.430 4.480 0.000 0.000 0.261 70 M C 3.011 179.318 176.300 0.010 0.000 1.066 70 M CA 1.464 56.764 55.300 0.001 0.000 1.107 70 M CB -1.261 31.327 32.600 -0.019 0.000 1.356 70 M HN 0.335 nan 8.290 nan 0.000 0.406 71 A N -0.413 122.396 122.820 -0.020 0.000 1.902 71 A HA -0.147 4.173 4.320 0.000 0.000 0.217 71 A C 2.317 179.891 177.584 -0.016 0.000 1.181 71 A CA 2.311 54.342 52.037 -0.010 0.000 0.623 71 A CB -1.099 17.865 19.000 -0.061 0.000 0.818 71 A HN 0.497 nan 8.150 nan 0.000 0.443 72 T N 0.289 114.811 114.554 -0.053 0.000 2.708 72 T HA -0.005 4.345 4.350 0.000 0.000 0.266 72 T C 2.270 176.893 174.700 -0.129 0.000 1.037 72 T CA 1.646 63.674 62.100 -0.121 0.000 1.146 72 T CB -0.524 68.307 68.868 -0.062 0.000 0.865 72 T HN 0.600 nan 8.240 nan 0.000 0.435 73 A N 0.612 123.407 122.820 -0.042 0.000 1.908 73 A HA -0.139 4.181 4.320 0.000 0.000 0.218 73 A C 2.127 179.689 177.584 -0.036 0.000 1.181 73 A CA 1.794 53.812 52.037 -0.032 0.000 0.627 73 A CB -1.060 17.947 19.000 0.010 0.000 0.818 73 A HN 0.606 nan 8.150 nan 0.000 0.445 74 Y N 0.534 120.774 120.300 -0.101 0.000 2.163 74 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 74 Y C 2.655 178.482 175.900 -0.123 0.000 1.136 74 Y CA 1.189 59.234 58.100 -0.091 0.000 1.147 74 Y CB -0.646 37.772 38.460 -0.070 0.000 0.987 74 Y HN 0.306 nan 8.280 nan 0.000 0.509 75 A N 0.795 123.490 122.820 -0.208 0.000 1.883 75 A HA -0.175 4.145 4.320 0.000 0.000 0.217 75 A C 2.469 179.800 177.584 -0.422 0.000 1.186 75 A CA 2.289 54.118 52.037 -0.347 0.000 0.624 75 A CB -1.637 17.170 19.000 -0.322 0.000 0.822 75 A HN 0.640 nan 8.150 nan 0.000 0.444 76 A N -0.494 122.073 122.820 -0.421 0.000 1.865 76 A HA -0.233 4.087 4.320 0.000 0.000 0.217 76 A C 2.270 179.731 177.584 -0.206 0.000 1.191 76 A CA 1.974 53.835 52.037 -0.293 0.000 0.623 76 A CB -0.623 18.275 19.000 -0.170 0.000 0.826 76 A HN 0.548 nan 8.150 nan 0.000 0.444 77 R N -0.961 119.404 120.500 -0.226 0.000 2.094 77 R HA -0.182 4.158 4.340 0.000 0.000 0.239 77 R C 2.394 178.552 176.300 -0.236 0.000 1.137 77 R CA 1.710 57.691 56.100 -0.199 0.000 0.943 77 R CB -0.210 29.979 30.300 -0.185 0.000 0.850 77 R HN 0.380 nan 8.270 nan 0.000 0.433 78 R N 0.321 120.592 120.500 -0.381 0.000 2.120 78 R HA -0.086 4.254 4.340 0.000 0.000 0.234 78 R C 2.021 178.200 176.300 -0.201 0.000 1.123 78 R CA 0.973 56.868 56.100 -0.341 0.000 0.975 78 R CB -0.421 29.564 30.300 -0.525 0.000 0.866 78 R HN 0.343 nan 8.270 nan 0.000 0.446 79 L N 0.163 121.279 121.223 -0.179 0.000 2.612 79 L HA 0.186 4.526 4.340 0.000 0.000 0.230 79 L C 0.791 177.629 176.870 -0.053 0.000 1.140 79 L CA 0.262 55.049 54.840 -0.089 0.000 0.896 79 L CB -0.155 41.875 42.059 -0.048 0.000 1.065 79 L HN 0.300 nan 8.230 nan 0.000 0.447 80 G N 1.027 109.780 108.800 -0.079 0.000 2.273 80 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 80 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 80 G C -0.155 174.716 174.900 -0.049 0.000 1.047 80 G CA 0.263 45.327 45.100 -0.060 0.000 0.869 80 G HN 0.297 nan 8.290 nan 0.000 0.502 81 L N -0.837 120.358 121.223 -0.046 0.000 2.354 81 L HA 0.600 4.940 4.340 0.000 0.000 0.264 81 L C -2.186 174.608 176.870 -0.127 0.000 1.008 81 L CA -2.692 52.117 54.840 -0.051 0.000 0.819 81 L CB 2.400 44.501 42.059 0.070 0.000 1.339 81 L HN -0.123 nan 8.230 nan 0.000 0.420 82 P HA 0.402 nan 4.420 nan 0.000 0.274 82 P C -1.467 175.487 177.300 -0.577 0.000 1.246 82 P CA -0.387 62.421 63.100 -0.486 0.000 0.795 82 P CB 1.047 32.308 31.700 -0.732 0.000 1.006 83 A N 0.615 123.199 122.820 -0.393 0.000 2.455 83 A HA 0.685 5.005 4.320 0.000 0.000 0.300 83 A C -0.984 176.609 177.584 0.013 0.000 1.040 83 A CA -0.341 51.615 52.037 -0.135 0.000 0.697 83 A CB 1.048 20.024 19.000 -0.040 0.000 1.265 83 A HN 0.389 nan 8.150 nan 0.000 0.407 84 T N 3.188 117.842 114.554 0.166 0.000 2.848 84 T HA 0.551 4.902 4.350 0.000 0.000 0.285 84 T C -0.566 174.226 174.700 0.154 0.000 0.995 84 T CA -0.285 61.928 62.100 0.188 0.000 0.970 84 T CB 0.740 69.761 68.868 0.255 0.000 0.976 84 T HN 0.449 nan 8.240 nan 0.000 0.441 85 I N 3.596 124.238 120.570 0.120 0.000 2.378 85 I HA 0.408 4.578 4.170 0.000 0.000 0.291 85 I C -0.135 176.047 176.117 0.107 0.000 0.992 85 I CA -0.969 60.398 61.300 0.111 0.000 1.154 85 I CB 1.440 39.488 38.000 0.079 0.000 1.315 85 I HN 0.311 nan 8.210 nan 0.000 0.448 86 V N 7.111 127.096 119.914 0.118 0.000 2.370 86 V HA 0.523 4.643 4.120 0.000 0.000 0.279 86 V C 0.190 176.332 176.094 0.080 0.000 1.029 86 V CA -0.607 61.751 62.300 0.096 0.000 0.870 86 V CB 1.759 33.640 31.823 0.096 0.000 0.984 86 V HN 0.591 nan 8.190 nan 0.000 0.451 87 V N 3.858 123.808 119.914 0.061 0.000 3.040 87 V HA 0.802 4.922 4.120 0.000 0.000 0.312 87 V C -2.724 173.393 176.094 0.039 0.000 1.115 87 V CA -2.538 59.792 62.300 0.050 0.000 0.998 87 V CB 2.457 34.308 31.823 0.045 0.000 1.042 87 V HN 0.630 nan 8.190 nan 0.000 0.433 88 P HA 0.182 nan 4.420 nan 0.000 0.274 88 P C 0.900 178.215 177.300 0.024 0.000 1.237 88 P CA 0.318 63.433 63.100 0.025 0.000 0.793 88 P CB 1.448 33.161 31.700 0.022 0.000 0.977 89 S N -0.094 115.618 115.700 0.021 0.000 2.469 89 S HA -0.109 4.361 4.470 0.000 0.000 0.238 89 S C 1.182 175.793 174.600 0.018 0.000 0.998 89 S CA 1.413 59.625 58.200 0.019 0.000 0.957 89 S CB -1.702 61.508 63.200 0.017 0.000 0.764 89 S HN 0.628 nan 8.310 nan 0.000 0.514 90 T N -0.001 114.564 114.554 0.018 0.000 3.406 90 T HA 0.309 4.659 4.350 0.000 0.000 0.244 90 T C 0.049 174.761 174.700 0.019 0.000 0.949 90 T CA -0.448 61.662 62.100 0.018 0.000 0.926 90 T CB -0.598 68.280 68.868 0.017 0.000 1.089 90 T HN 0.210 nan 8.240 nan 0.000 0.604 91 T N 3.734 118.300 114.554 0.021 0.000 2.824 91 T HA 0.510 4.860 4.350 0.000 0.000 0.280 91 T C -2.581 172.131 174.700 0.020 0.000 0.995 91 T CA -1.302 60.811 62.100 0.022 0.000 1.009 91 T CB 1.390 70.273 68.868 0.025 0.000 0.955 91 T HN 0.099 nan 8.240 nan 0.000 0.452 92 P HA 0.250 nan 4.420 nan 0.000 0.268 92 P C 0.518 177.829 177.300 0.018 0.000 1.204 92 P CA -0.260 62.851 63.100 0.018 0.000 0.768 92 P CB 0.468 32.178 31.700 0.017 0.000 0.842 93 A N 3.862 126.692 122.820 0.017 0.000 1.917 93 A HA -0.175 4.145 4.320 0.000 0.000 0.219 93 A C 1.916 179.510 177.584 0.017 0.000 1.182 93 A CA 1.351 53.398 52.037 0.017 0.000 0.633 93 A CB -1.199 17.810 19.000 0.015 0.000 0.819 93 A HN 0.537 nan 8.150 nan 0.000 0.448 94 L N -0.110 121.122 121.223 0.015 0.000 2.131 94 L HA -0.126 4.214 4.340 0.000 0.000 0.210 94 L C 2.499 179.379 176.870 0.016 0.000 1.092 94 L CA 2.451 57.300 54.840 0.015 0.000 0.759 94 L CB -1.673 40.394 42.059 0.013 0.000 0.903 94 L HN 0.419 nan 8.230 nan 0.000 0.435 95 T N -0.314 114.251 114.554 0.017 0.000 2.857 95 T HA -0.071 4.279 4.350 0.000 0.000 0.266 95 T C 2.040 176.752 174.700 0.021 0.000 1.048 95 T CA 0.851 62.962 62.100 0.018 0.000 1.139 95 T CB 0.047 68.927 68.868 0.020 0.000 0.874 95 T HN 0.211 nan 8.240 nan 0.000 0.455 96 I N 0.950 121.533 120.570 0.022 0.000 2.252 96 I HA -0.117 4.053 4.170 0.000 0.000 0.245 96 I C 2.691 178.822 176.117 0.023 0.000 1.102 96 I CA 1.010 62.326 61.300 0.025 0.000 1.385 96 I CB -0.264 37.752 38.000 0.026 0.000 1.064 96 I HN 0.124 nan 8.210 nan 0.000 0.414 97 E N 0.709 120.922 120.200 0.020 0.000 2.077 97 E HA -0.216 4.134 4.350 0.000 0.000 0.193 97 E C 2.197 178.808 176.600 0.018 0.000 0.989 97 E CA 0.999 57.410 56.400 0.018 0.000 0.800 97 E CB -0.324 29.385 29.700 0.016 0.000 0.746 97 E HN 0.393 nan 8.360 nan 0.000 0.452 98 R N 0.036 120.546 120.500 0.017 0.000 2.091 98 R HA -0.155 4.185 4.340 0.000 0.000 0.238 98 R C 2.274 178.585 176.300 0.019 0.000 1.136 98 R CA 0.910 57.019 56.100 0.015 0.000 0.959 98 R CB -0.169 30.138 30.300 0.012 0.000 0.856 98 R HN 0.078 nan 8.270 nan 0.000 0.437 99 L N 1.101 122.337 121.223 0.021 0.000 1.994 99 L HA -0.172 4.168 4.340 0.000 0.000 0.208 99 L C 2.086 178.971 176.870 0.025 0.000 1.071 99 L CA 1.838 56.693 54.840 0.025 0.000 0.745 99 L CB -0.666 41.411 42.059 0.030 0.000 0.892 99 L HN 0.052 nan 8.230 nan 0.000 0.431 100 K N -0.593 119.821 120.400 0.025 0.000 2.103 100 K HA -0.140 4.180 4.320 0.000 0.000 0.207 100 K C 1.590 178.202 176.600 0.020 0.000 1.048 100 K CA 1.191 57.491 56.287 0.023 0.000 0.930 100 K CB -0.166 32.348 32.500 0.023 0.000 0.716 100 K HN 0.294 nan 8.250 nan 0.000 0.444 101 N N 1.086 119.798 118.700 0.020 0.000 2.609 101 N HA -0.099 4.641 4.740 0.000 0.000 0.190 101 N C 0.573 176.099 175.510 0.025 0.000 1.157 101 N CA 0.773 53.834 53.050 0.020 0.000 0.918 101 N CB 0.198 38.696 38.487 0.019 0.000 0.978 101 N HN 0.209 nan 8.380 nan 0.000 0.448 102 E N -0.546 119.671 120.200 0.028 0.000 2.463 102 E HA 0.158 4.508 4.350 0.000 0.000 0.193 102 E C 0.903 177.512 176.600 0.014 0.000 1.041 102 E CA -0.147 56.277 56.400 0.040 0.000 0.879 102 E CB 0.177 29.910 29.700 0.055 0.000 0.997 102 E HN 0.329 nan 8.360 nan 0.000 0.478 103 G N 1.246 110.050 108.800 0.006 0.000 2.157 103 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 103 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 103 G C 0.498 175.388 174.900 -0.016 0.000 0.979 103 G CA 0.240 45.334 45.100 -0.010 0.000 0.650 103 G HN 0.488 nan 8.290 nan 0.000 0.529 104 A N -0.277 122.541 122.820 -0.002 0.000 2.302 104 A HA 0.794 5.114 4.320 0.000 0.000 0.285 104 A C 0.577 178.176 177.584 0.024 0.000 1.105 104 A CA 0.705 52.743 52.037 0.002 0.000 0.816 104 A CB 0.726 19.735 19.000 0.014 0.000 1.067 104 A HN 0.647 nan 8.150 nan 0.000 0.489 105 T N 1.087 115.667 114.554 0.043 0.000 2.845 105 T HA 0.489 4.839 4.350 0.000 0.000 0.288 105 T C -0.434 174.312 174.700 0.076 0.000 0.980 105 T CA -0.102 62.039 62.100 0.068 0.000 1.071 105 T CB 0.819 69.752 68.868 0.108 0.000 0.941 105 T HN 0.414 nan 8.240 nan 0.000 0.487 106 V N 3.500 123.454 119.914 0.067 0.000 2.378 106 V HA 0.375 4.495 4.120 0.000 0.000 0.288 106 V C -0.089 176.045 176.094 0.066 0.000 1.016 106 V CA -0.824 61.515 62.300 0.065 0.000 0.840 106 V CB 1.585 33.438 31.823 0.050 0.000 0.994 106 V HN 0.753 nan 8.190 nan 0.000 0.431 107 E N 3.638 123.883 120.200 0.074 0.000 2.046 107 E HA 0.389 4.739 4.350 0.000 0.000 0.279 107 E C -0.738 175.894 176.600 0.053 0.000 0.989 107 E CA -0.154 56.286 56.400 0.067 0.000 0.798 107 E CB 1.305 31.052 29.700 0.078 0.000 1.086 107 E HN 0.480 nan 8.360 nan 0.000 0.399 108 V N 5.765 125.705 119.914 0.043 0.000 2.389 108 V HA 0.181 4.301 4.120 0.000 0.000 0.264 108 V C 0.538 176.650 176.094 0.030 0.000 1.049 108 V CA -0.298 62.024 62.300 0.036 0.000 0.932 108 V CB 0.941 32.783 31.823 0.031 0.000 1.011 108 V HN 0.512 nan 8.190 nan 0.000 0.475 109 V N 4.914 124.845 119.914 0.029 0.000 3.859 109 V HA 0.750 4.870 4.120 0.000 0.000 0.277 109 V C 1.278 177.383 176.094 0.018 0.000 1.173 109 V CA 0.465 62.778 62.300 0.022 0.000 0.872 109 V CB 1.778 33.614 31.823 0.022 0.000 1.240 109 V HN 0.867 nan 8.190 nan 0.000 0.437 110 G N -0.403 108.406 108.800 0.014 0.000 2.486 110 G HA2 0.151 4.111 3.960 0.000 0.000 0.272 110 G HA3 0.151 4.111 3.960 0.000 0.000 0.272 110 G C 0.554 175.462 174.900 0.013 0.000 1.426 110 G CA 0.555 45.663 45.100 0.012 0.000 1.058 110 G HN 0.879 nan 8.290 nan 0.000 0.531 111 E N -1.601 118.606 120.200 0.012 0.000 2.340 111 E HA 0.091 4.441 4.350 0.000 0.000 0.194 111 E C 0.914 177.521 176.600 0.011 0.000 0.996 111 E CA 0.062 56.469 56.400 0.012 0.000 0.869 111 E CB -0.005 29.701 29.700 0.012 0.000 0.835 111 E HN 0.314 nan 8.360 nan 0.000 0.493 112 M N 1.739 121.345 119.600 0.009 0.000 2.194 112 M HA 0.074 4.554 4.480 0.000 0.000 0.347 112 M C 0.157 176.461 176.300 0.006 0.000 1.439 112 M CA -0.546 54.758 55.300 0.007 0.000 1.131 112 M CB 1.121 33.724 32.600 0.005 0.000 1.733 112 M HN 0.102 nan 8.290 nan 0.000 0.467 113 L N 2.627 123.853 121.223 0.005 0.000 2.089 113 L HA -0.272 4.068 4.340 0.000 0.000 0.213 113 L C 1.884 178.754 176.870 -0.000 0.000 1.079 113 L CA 1.914 56.755 54.840 0.003 0.000 0.758 113 L CB -0.923 41.133 42.059 -0.004 0.000 0.891 113 L HN 0.685 nan 8.230 nan 0.000 0.433 114 D N -0.932 119.466 120.400 -0.003 0.000 2.182 114 D HA -0.223 4.417 4.640 0.000 0.000 0.201 114 D C 2.026 178.322 176.300 -0.007 0.000 0.986 114 D CA 1.105 55.101 54.000 -0.006 0.000 0.847 114 D CB 0.216 41.013 40.800 -0.005 0.000 0.942 114 D HN 0.536 nan 8.370 nan 0.000 0.467 115 E N 0.657 120.856 120.200 -0.003 0.000 2.051 115 E HA -0.170 4.180 4.350 0.000 0.000 0.192 115 E C 2.125 178.724 176.600 -0.002 0.000 0.991 115 E CA 0.943 57.341 56.400 -0.004 0.000 0.799 115 E CB 0.056 29.757 29.700 0.001 0.000 0.748 115 E HN 0.139 nan 8.360 nan 0.000 0.449 116 A N 1.166 123.991 122.820 0.008 0.000 1.865 116 A HA -0.215 4.105 4.320 0.000 0.000 0.217 116 A C 2.170 179.762 177.584 0.014 0.000 1.191 116 A CA 1.584 53.634 52.037 0.021 0.000 0.623 116 A CB -0.774 18.247 19.000 0.034 0.000 0.826 116 A HN 0.310 nan 8.150 nan 0.000 0.444 117 I N -0.458 120.116 120.570 0.007 0.000 2.163 117 I HA -0.336 3.834 4.170 0.000 0.000 0.243 117 I C 2.828 178.888 176.117 -0.094 0.000 1.085 117 I CA 1.718 63.008 61.300 -0.015 0.000 1.347 117 I CB -0.562 37.438 38.000 0.002 0.000 1.044 117 I HN 0.468 nan 8.210 nan 0.000 0.408 118 Q N 0.091 119.852 119.800 -0.065 0.000 2.119 118 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 118 Q C 2.304 178.252 176.000 -0.087 0.000 0.972 118 Q CA 1.236 56.991 55.803 -0.079 0.000 0.847 118 Q CB -0.270 28.440 28.738 -0.048 0.000 0.903 118 Q HN 0.400 nan 8.270 nan 0.000 0.433 119 L N 0.994 122.183 121.223 -0.057 0.000 2.046 119 L HA -0.107 4.233 4.340 0.000 0.000 0.208 119 L C 2.209 179.046 176.870 -0.056 0.000 1.077 119 L CA 2.081 56.895 54.840 -0.044 0.000 0.747 119 L CB -0.934 41.119 42.059 -0.011 0.000 0.896 119 L HN 0.099 nan 8.230 nan 0.000 0.432 120 A N -0.367 122.411 122.820 -0.071 0.000 1.865 120 A HA -0.265 4.055 4.320 0.000 0.000 0.217 120 A C 2.356 179.809 177.584 -0.219 0.000 1.191 120 A CA 2.206 54.190 52.037 -0.088 0.000 0.623 120 A CB -0.606 18.337 19.000 -0.095 0.000 0.826 120 A HN 0.523 nan 8.150 nan 0.000 0.444 121 K N -0.483 119.695 120.400 -0.370 0.000 2.097 121 K HA -0.057 4.263 4.320 0.000 0.000 0.206 121 K C 2.292 178.794 176.600 -0.162 0.000 1.049 121 K CA 1.046 57.131 56.287 -0.337 0.000 0.933 121 K CB -0.317 32.000 32.500 -0.305 0.000 0.717 121 K HN 0.463 nan 8.250 nan 0.000 0.442 122 A N 1.440 124.181 122.820 -0.131 0.000 1.902 122 A HA -0.129 4.191 4.320 0.000 0.000 0.217 122 A C 2.108 179.612 177.584 -0.135 0.000 1.181 122 A CA 1.192 53.162 52.037 -0.111 0.000 0.623 122 A CB -0.601 18.342 19.000 -0.094 0.000 0.818 122 A HN 0.154 nan 8.150 nan 0.000 0.443 123 L N -0.722 120.430 121.223 -0.118 0.000 2.083 123 L HA -0.221 4.119 4.340 0.000 0.000 0.209 123 L C 2.685 179.447 176.870 -0.180 0.000 1.083 123 L CA 1.890 56.620 54.840 -0.183 0.000 0.752 123 L CB -0.444 41.630 42.059 0.025 0.000 0.899 123 L HN 0.640 nan 8.230 nan 0.000 0.433 124 E N 0.734 120.937 120.200 0.006 0.000 2.047 124 E HA -0.287 4.063 4.350 0.000 0.000 0.191 124 E C 2.237 178.820 176.600 -0.028 0.000 0.987 124 E CA 1.350 57.803 56.400 0.088 0.000 0.799 124 E CB 0.059 29.826 29.700 0.110 0.000 0.752 124 E HN 0.312 nan 8.360 nan 0.000 0.449 125 K N 0.100 120.458 120.400 -0.070 0.000 2.097 125 K HA -0.130 4.190 4.320 0.000 0.000 0.205 125 K C 1.657 178.182 176.600 -0.125 0.000 1.050 125 K CA 1.548 57.789 56.287 -0.078 0.000 0.938 125 K CB 0.019 32.477 32.500 -0.070 0.000 0.718 125 K HN 0.015 nan 8.250 nan 0.000 0.442 126 N N 0.549 119.136 118.700 -0.188 0.000 2.463 126 N HA 0.002 4.742 4.740 0.000 0.000 0.181 126 N C -0.832 174.485 175.510 -0.321 0.000 1.078 126 N CA 0.360 53.274 53.050 -0.228 0.000 0.902 126 N CB 0.297 38.644 38.487 -0.234 0.000 0.970 126 N HN 0.143 nan 8.380 nan 0.000 0.451 127 N N 0.496 118.930 118.700 -0.443 0.000 2.442 127 N HA 0.288 5.028 4.740 0.000 0.000 0.274 127 N C -2.860 172.470 175.510 -0.299 0.000 1.002 127 N CA -1.294 51.401 53.050 -0.592 0.000 0.910 127 N CB 1.932 39.517 38.487 -1.503 0.000 1.244 127 N HN -0.087 nan 8.380 nan 0.000 0.492 128 P HA 0.107 nan 4.420 nan 0.000 0.263 128 P C 0.922 178.288 177.300 0.110 0.000 1.195 128 P CA 0.698 63.791 63.100 -0.013 0.000 0.762 128 P CB 0.446 32.135 31.700 -0.018 0.000 0.799 129 G N 1.234 110.109 108.800 0.124 0.000 2.175 129 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 129 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 129 G C -0.483 174.536 174.900 0.197 0.000 0.982 129 G CA -0.735 44.450 45.100 0.141 0.000 0.641 129 G HN 0.332 nan 8.290 nan 0.000 0.527 130 W N 0.453 121.703 121.300 -0.084 0.000 2.287 130 W HA 0.615 5.276 4.660 0.000 0.000 0.313 130 W C 0.238 176.712 176.519 -0.074 0.000 1.267 130 W CA -0.691 56.601 57.345 -0.088 0.000 1.201 130 W CB 1.287 30.692 29.460 -0.090 0.000 1.196 130 W HN 0.128 nan 8.180 nan 0.000 0.536 131 V N 4.945 124.872 119.914 0.021 0.000 2.448 131 V HA 0.214 4.334 4.120 0.000 0.000 0.295 131 V C -0.909 175.310 176.094 0.208 0.000 1.025 131 V CA -1.472 60.864 62.300 0.060 0.000 0.859 131 V CB 1.213 32.987 31.823 -0.082 0.000 0.988 131 V HN 0.368 nan 8.190 nan 0.000 0.431 132 Y N 5.541 125.905 120.300 0.108 0.000 2.383 132 Y HA 0.478 5.028 4.550 0.000 0.000 0.344 132 Y C 0.014 175.990 175.900 0.127 0.000 0.986 132 Y CA -0.900 57.275 58.100 0.126 0.000 1.175 132 Y CB 0.807 39.331 38.460 0.108 0.000 1.152 132 Y HN 0.439 nan 8.280 nan 0.000 0.511 133 I N 6.298 126.782 120.570 -0.143 0.000 2.308 133 I HA 0.072 4.242 4.170 0.000 0.000 0.293 133 I C 0.003 175.827 176.117 -0.488 0.000 1.078 133 I CA 0.177 61.358 61.300 -0.198 0.000 1.292 133 I CB 0.453 38.429 38.000 -0.040 0.000 1.423 133 I HN 0.554 nan 8.210 nan 0.000 0.493 134 S N 8.749 124.179 115.700 -0.449 0.000 2.542 134 S HA 0.458 4.928 4.470 0.000 0.000 0.245 134 S C -1.721 172.867 174.600 -0.021 0.000 1.325 134 S CA -1.200 56.790 58.200 -0.350 0.000 1.176 134 S CB 1.040 63.971 63.200 -0.448 0.000 1.045 134 S HN 0.261 nan 8.310 nan 0.000 0.481 135 P HA -0.041 nan 4.420 nan 0.000 0.221 135 P C 0.985 178.541 177.300 0.427 0.000 1.145 135 P CA 0.563 63.808 63.100 0.242 0.000 0.795 135 P CB -0.002 31.842 31.700 0.239 0.000 0.775 136 F N 1.495 121.564 119.950 0.199 0.000 2.171 136 F HA -0.185 4.342 4.527 0.000 0.000 0.300 136 F C 0.746 176.730 175.800 0.305 0.000 1.090 136 F CA 1.715 59.847 58.000 0.220 0.000 1.293 136 F CB 0.045 39.132 39.000 0.145 0.000 1.013 136 F HN -0.001 nan 8.300 nan 0.000 0.486 137 D N -2.874 117.706 120.400 0.299 0.000 2.538 137 D HA 0.085 4.725 4.640 0.000 0.000 0.241 137 D C -0.564 175.771 176.300 0.058 0.000 1.297 137 D CA -0.218 53.904 54.000 0.202 0.000 0.804 137 D CB -0.559 40.370 40.800 0.215 0.000 1.122 137 D HN 0.033 nan 8.370 nan 0.000 0.519 138 D N 1.875 122.230 120.400 -0.074 0.000 2.467 138 D HA 0.156 4.796 4.640 0.000 0.000 0.220 138 D C -1.329 174.395 176.300 -0.960 0.000 1.103 138 D CA -2.313 51.485 54.000 -0.337 0.000 0.886 138 D CB 1.798 42.472 40.800 -0.209 0.000 1.025 138 D HN -0.097 nan 8.370 nan 0.000 0.514 139 P HA -0.169 nan 4.420 nan 0.000 0.221 139 P C 1.589 178.276 177.300 -1.020 0.000 1.145 139 P CA 0.235 62.167 63.100 -1.947 0.000 0.795 139 P CB 0.593 31.698 31.700 -0.991 0.000 0.775 140 L N -0.508 120.353 121.223 -0.604 0.000 2.131 140 L HA -0.111 4.229 4.340 0.000 0.000 0.210 140 L C 2.684 179.368 176.870 -0.310 0.000 1.092 140 L CA 1.469 56.115 54.840 -0.324 0.000 0.759 140 L CB -1.284 40.657 42.059 -0.197 0.000 0.903 140 L HN -0.074 nan 8.230 nan 0.000 0.435 141 I N -2.032 118.275 120.570 -0.439 0.000 2.202 141 I HA -0.291 3.879 4.170 0.000 0.000 0.242 141 I C 2.196 178.064 176.117 -0.416 0.000 1.091 141 I CA 0.926 62.023 61.300 -0.338 0.000 1.368 141 I CB -0.474 37.399 38.000 -0.212 0.000 1.058 141 I HN 0.349 nan 8.210 nan 0.000 0.410 142 W N 1.509 122.655 121.300 -0.256 0.000 2.358 142 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 142 W C 2.368 178.760 176.519 -0.212 0.000 1.208 142 W CA 0.588 57.798 57.345 -0.224 0.000 1.274 142 W CB -1.574 27.872 29.460 -0.023 0.000 1.138 142 W HN 0.241 nan 8.180 nan 0.000 0.515 143 E N -0.148 120.057 120.200 0.008 0.000 2.219 143 E HA -0.140 4.210 4.350 0.000 0.000 0.198 143 E C 2.458 178.996 176.600 -0.103 0.000 0.998 143 E CA 1.303 57.688 56.400 -0.025 0.000 0.818 143 E CB -0.643 29.022 29.700 -0.058 0.000 0.741 143 E HN 0.296 nan 8.360 nan 0.000 0.477 144 G N 0.153 108.845 108.800 -0.180 0.000 2.534 144 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 144 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 144 G C 1.066 175.903 174.900 -0.105 0.000 1.128 144 G CA 0.336 45.317 45.100 -0.199 0.000 0.784 144 G HN 0.270 nan 8.290 nan 0.000 0.542 145 H N -0.180 118.913 119.070 0.038 0.000 2.529 145 H HA 0.051 4.607 4.556 0.000 0.000 0.277 145 H C 2.595 177.918 175.328 -0.010 0.000 0.999 145 H CA 0.920 57.008 56.048 0.066 0.000 1.256 145 H CB -0.558 29.326 29.762 0.203 0.000 1.402 145 H HN 0.180 nan 8.280 nan 0.000 0.566 146 T N 0.974 115.568 114.554 0.066 0.000 2.760 146 T HA -0.207 4.143 4.350 0.000 0.000 0.269 146 T C 2.299 176.982 174.700 -0.029 0.000 1.047 146 T CA 1.838 63.940 62.100 0.002 0.000 1.139 146 T CB -0.181 68.663 68.868 -0.040 0.000 0.855 146 T HN 0.656 nan 8.240 nan 0.000 0.471 147 S N 1.098 116.761 115.700 -0.062 0.000 2.402 147 S HA -0.129 4.341 4.470 0.000 0.000 0.233 147 S C 1.975 176.572 174.600 -0.006 0.000 1.030 147 S CA 1.335 59.502 58.200 -0.055 0.000 1.003 147 S CB -0.877 62.229 63.200 -0.157 0.000 0.813 147 S HN 0.602 nan 8.310 nan 0.000 0.477 148 L N 1.054 122.278 121.223 0.001 0.000 2.012 148 L HA -0.090 4.250 4.340 0.000 0.000 0.210 148 L C 2.483 179.369 176.870 0.026 0.000 1.073 148 L CA 1.603 56.461 54.840 0.030 0.000 0.748 148 L CB -0.373 41.702 42.059 0.025 0.000 0.891 148 L HN 0.263 nan 8.230 nan 0.000 0.431 149 V N -0.083 119.834 119.914 0.005 0.000 2.379 149 V HA -0.255 3.865 4.120 0.000 0.000 0.245 149 V C 2.476 178.520 176.094 -0.083 0.000 1.044 149 V CA 1.840 64.135 62.300 -0.009 0.000 1.036 149 V CB -0.488 31.322 31.823 -0.023 0.000 0.664 149 V HN 0.444 nan 8.190 nan 0.000 0.453 150 K N -0.053 120.297 120.400 -0.085 0.000 2.103 150 K HA -0.246 4.074 4.320 0.000 0.000 0.207 150 K C 2.114 178.673 176.600 -0.068 0.000 1.048 150 K CA 1.865 58.086 56.287 -0.110 0.000 0.930 150 K CB -0.198 32.261 32.500 -0.068 0.000 0.716 150 K HN 0.543 nan 8.250 nan 0.000 0.444 151 E N 0.793 120.989 120.200 -0.007 0.000 2.077 151 E HA -0.145 4.205 4.350 0.000 0.000 0.193 151 E C 2.024 178.648 176.600 0.040 0.000 0.989 151 E CA 0.860 57.275 56.400 0.026 0.000 0.800 151 E CB -0.028 29.707 29.700 0.058 0.000 0.746 151 E HN 0.227 nan 8.360 nan 0.000 0.452 152 L N 0.777 122.040 121.223 0.066 0.000 2.046 152 L HA -0.200 4.140 4.340 0.000 0.000 0.208 152 L C 2.504 179.501 176.870 0.212 0.000 1.077 152 L CA 1.002 55.946 54.840 0.173 0.000 0.747 152 L CB -0.387 41.843 42.059 0.286 0.000 0.896 152 L HN 0.049 nan 8.230 nan 0.000 0.432 153 K N 1.391 121.760 120.400 -0.052 0.000 2.032 153 K HA -0.241 4.079 4.320 0.000 0.000 0.209 153 K C 1.899 178.500 176.600 0.001 0.000 1.048 153 K CA 2.095 58.238 56.287 -0.241 0.000 0.927 153 K CB -0.199 31.983 32.500 -0.530 0.000 0.712 153 K HN 0.554 nan 8.250 nan 0.000 0.441 154 E N -1.665 118.529 120.200 -0.011 0.000 2.358 154 E HA -0.061 4.289 4.350 0.000 0.000 0.195 154 E C 1.107 177.733 176.600 0.044 0.000 1.010 154 E CA 1.264 57.672 56.400 0.014 0.000 0.856 154 E CB 0.025 29.723 29.700 -0.003 0.000 0.795 154 E HN 0.174 nan 8.360 nan 0.000 0.504 155 T N 0.829 115.423 114.554 0.066 0.000 3.004 155 T HA 0.195 4.545 4.350 0.000 0.000 0.243 155 T C 0.684 175.425 174.700 0.070 0.000 1.020 155 T CA -0.141 61.989 62.100 0.049 0.000 1.145 155 T CB 0.069 68.953 68.868 0.025 0.000 0.876 155 T HN 0.030 nan 8.240 nan 0.000 0.449 156 L N 2.717 124.030 121.223 0.150 0.000 2.416 156 L HA 0.158 4.498 4.340 0.000 0.000 0.272 156 L C 1.811 178.785 176.870 0.172 0.000 1.161 156 L CA -0.440 54.502 54.840 0.170 0.000 0.845 156 L CB 0.957 43.171 42.059 0.260 0.000 1.119 156 L HN 0.303 nan 8.230 nan 0.000 0.464 157 S N 1.637 117.409 115.700 0.120 0.000 2.395 157 S HA 0.099 4.569 4.470 0.000 0.000 0.225 157 S C 0.681 175.345 174.600 0.107 0.000 1.027 157 S CA 0.306 58.567 58.200 0.102 0.000 0.965 157 S CB 0.093 63.336 63.200 0.071 0.000 0.812 157 S HN 0.681 nan 8.310 nan 0.000 0.482 158 A N 1.731 124.598 122.820 0.078 0.000 2.401 158 A HA 0.622 4.943 4.320 0.000 0.000 0.310 158 A C -0.345 177.150 177.584 -0.147 0.000 1.075 158 A CA -1.152 50.888 52.037 0.005 0.000 0.746 158 A CB 1.000 19.988 19.000 -0.020 0.000 1.277 158 A HN 0.476 nan 8.150 nan 0.000 0.425 159 K N 2.877 123.063 120.400 -0.357 0.000 2.489 159 K HA 0.247 4.567 4.320 0.000 0.000 0.278 159 K C -2.263 173.949 176.600 -0.646 0.000 1.000 159 K CA -0.634 55.021 56.287 -1.053 0.000 1.012 159 K CB 0.154 31.817 32.500 -1.394 0.000 0.903 159 K HN 0.416 nan 8.250 nan 0.000 0.485 160 P HA -0.036 nan 4.420 nan 0.000 0.269 160 P C 0.552 177.691 177.300 -0.268 0.000 1.215 160 P CA -0.059 62.846 63.100 -0.325 0.000 0.780 160 P CB 0.998 32.566 31.700 -0.220 0.000 0.898 161 G N 1.391 110.068 108.800 -0.205 0.000 2.422 161 G HA2 0.149 4.109 3.960 0.000 0.000 0.218 161 G HA3 0.149 4.109 3.960 0.000 0.000 0.218 161 G C 0.464 175.283 174.900 -0.135 0.000 1.146 161 G CA 1.008 46.008 45.100 -0.166 0.000 0.769 161 G HN 0.921 nan 8.290 nan 0.000 0.547 162 A N -1.423 121.322 122.820 -0.124 0.000 2.586 162 A HA 0.625 4.945 4.320 0.000 0.000 0.290 162 A C -1.894 175.658 177.584 -0.052 0.000 1.086 162 A CA -0.478 51.514 52.037 -0.076 0.000 0.665 162 A CB 1.323 20.263 19.000 -0.099 0.000 1.279 162 A HN 0.379 nan 8.150 nan 0.000 0.423 163 I N 1.851 122.418 120.570 -0.005 0.000 2.468 163 I HA 0.488 4.658 4.170 0.000 0.000 0.284 163 I C -1.257 174.858 176.117 -0.005 0.000 1.038 163 I CA -0.545 60.759 61.300 0.007 0.000 1.083 163 I CB 1.212 39.245 38.000 0.055 0.000 1.223 163 I HN 0.370 nan 8.210 nan 0.000 0.443 164 V N 8.329 128.221 119.914 -0.037 0.000 2.432 164 V HA 0.428 4.548 4.120 0.000 0.000 0.275 164 V C -0.037 176.015 176.094 -0.069 0.000 1.043 164 V CA -0.393 61.874 62.300 -0.055 0.000 0.925 164 V CB 1.267 33.040 31.823 -0.082 0.000 0.985 164 V HN 0.611 nan 8.190 nan 0.000 0.466 165 L N 2.825 124.003 121.223 -0.074 0.000 2.415 165 L HA 0.781 5.121 4.340 0.000 0.000 0.256 165 L C -0.331 176.473 176.870 -0.110 0.000 1.010 165 L CA -0.731 54.042 54.840 -0.111 0.000 0.826 165 L CB 2.036 44.014 42.059 -0.136 0.000 1.405 165 L HN 0.350 nan 8.230 nan 0.000 0.410 166 S N 0.375 115.996 115.700 -0.131 0.000 2.411 166 S HA 0.442 4.912 4.470 0.000 0.000 0.294 166 S C 1.145 175.679 174.600 -0.110 0.000 1.115 166 S CA -0.450 57.686 58.200 -0.105 0.000 1.071 166 S CB 0.644 63.790 63.200 -0.089 0.000 0.967 166 S HN 0.572 nan 8.310 nan 0.000 0.488 167 V N 6.101 125.961 119.914 -0.089 0.000 2.282 167 V HA -0.071 4.049 4.120 0.000 0.000 0.249 167 V C 2.247 178.306 176.094 -0.060 0.000 1.057 167 V CA 1.930 64.177 62.300 -0.087 0.000 1.032 167 V CB -2.110 29.665 31.823 -0.081 0.000 0.645 167 V HN 1.246 nan 8.190 nan 0.000 0.447 168 G N -0.026 108.756 108.800 -0.030 0.000 2.611 168 G HA2 -0.319 3.641 3.960 0.000 0.000 0.301 168 G HA3 -0.319 3.641 3.960 0.000 0.000 0.301 168 G C 0.953 175.871 174.900 0.030 0.000 1.233 168 G CA 0.398 45.509 45.100 0.018 0.000 0.993 168 G HN 1.063 nan 8.290 nan 0.000 0.553 169 G N -0.354 108.489 108.800 0.071 0.000 2.813 169 G HA2 0.473 4.433 3.960 0.000 0.000 0.209 169 G HA3 0.473 4.433 3.960 0.000 0.000 0.209 169 G C 1.732 176.635 174.900 0.005 0.000 1.150 169 G CA 1.783 46.934 45.100 0.086 0.000 0.785 169 G HN 2.542 nan 8.290 nan 0.000 0.535 170 G N -0.925 107.849 108.800 -0.042 0.000 2.307 170 G HA2 -0.164 3.796 3.960 0.000 0.000 0.210 170 G HA3 -0.164 3.796 3.960 0.000 0.000 0.210 170 G C 1.480 176.261 174.900 -0.200 0.000 1.005 170 G CA 0.641 45.648 45.100 -0.156 0.000 0.634 170 G HN 0.968 nan 8.290 nan 0.000 0.496 171 G N 0.948 109.704 108.800 -0.073 0.000 2.476 171 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 171 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 171 G C 1.811 176.806 174.900 0.158 0.000 1.164 171 G CA 1.878 47.033 45.100 0.091 0.000 0.768 171 G HN 1.127 nan 8.290 nan 0.000 0.560 172 L N 0.091 121.294 121.223 -0.033 0.000 2.042 172 L HA 0.010 4.350 4.340 0.000 0.000 0.210 172 L C 2.566 179.302 176.870 -0.224 0.000 1.076 172 L CA 1.740 56.331 54.840 -0.415 0.000 0.749 172 L CB -0.578 40.945 42.059 -0.893 0.000 0.893 172 L HN 0.232 nan 8.230 nan 0.000 0.432 173 L N -0.764 120.354 121.223 -0.174 0.000 1.989 173 L HA -0.242 4.098 4.340 0.000 0.000 0.211 173 L C 2.544 179.344 176.870 -0.116 0.000 1.071 173 L CA 2.188 56.947 54.840 -0.135 0.000 0.749 173 L CB -1.150 40.836 42.059 -0.122 0.000 0.890 173 L HN 0.400 nan 8.230 nan 0.000 0.431 174 C N 0.214 119.430 119.300 -0.140 0.000 2.413 174 C HA -0.097 4.363 4.460 0.000 0.000 0.276 174 C C 2.791 177.788 174.990 0.012 0.000 1.236 174 C CA 0.733 59.683 59.018 -0.113 0.000 1.735 174 C CB -2.070 25.495 27.740 -0.290 0.000 2.031 174 C HN 0.784 nan 8.230 nan 0.000 0.474 175 G N 0.040 108.900 108.800 0.101 0.000 2.422 175 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 175 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 175 G C 1.668 176.593 174.900 0.042 0.000 1.146 175 G CA 1.227 46.419 45.100 0.154 0.000 0.769 175 G HN 0.412 nan 8.290 nan 0.000 0.547 176 V N 0.726 120.625 119.914 -0.025 0.000 2.427 176 V HA -0.163 3.957 4.120 0.000 0.000 0.248 176 V C 3.041 179.080 176.094 -0.092 0.000 1.051 176 V CA 1.723 63.991 62.300 -0.053 0.000 1.048 176 V CB -0.005 31.770 31.823 -0.079 0.000 0.666 176 V HN 0.380 nan 8.190 nan 0.000 0.456 177 V N -0.929 118.889 119.914 -0.159 0.000 2.379 177 V HA -0.257 3.863 4.120 0.000 0.000 0.245 177 V C 2.164 178.168 176.094 -0.151 0.000 1.044 177 V CA 2.024 64.136 62.300 -0.313 0.000 1.036 177 V CB -0.578 30.981 31.823 -0.440 0.000 0.664 177 V HN 0.566 nan 8.190 nan 0.000 0.453 178 Q N 0.716 120.478 119.800 -0.063 0.000 2.135 178 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 178 Q C 2.266 178.253 176.000 -0.022 0.000 0.981 178 Q CA 1.951 57.745 55.803 -0.014 0.000 0.856 178 Q CB -0.610 28.148 28.738 0.033 0.000 0.902 178 Q HN 0.796 nan 8.270 nan 0.000 0.425 179 G N 0.219 109.003 108.800 -0.027 0.000 2.396 179 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 179 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 179 G C 1.263 176.135 174.900 -0.047 0.000 1.166 179 G CA 0.153 45.230 45.100 -0.038 0.000 0.793 179 G HN 0.150 nan 8.290 nan 0.000 0.533 180 L N 0.768 121.984 121.223 -0.013 0.000 2.081 180 L HA -0.026 4.314 4.340 0.000 0.000 0.212 180 L C 2.919 179.824 176.870 0.058 0.000 1.080 180 L CA 1.440 56.322 54.840 0.070 0.000 0.754 180 L CB -0.716 41.403 42.059 0.100 0.000 0.893 180 L HN 0.192 nan 8.230 nan 0.000 0.433 181 R N -0.293 120.222 120.500 0.025 0.000 2.064 181 R HA -0.154 4.186 4.340 0.000 0.000 0.228 181 R C 1.971 178.266 176.300 -0.009 0.000 1.144 181 R CA 1.567 57.688 56.100 0.036 0.000 0.932 181 R CB -0.504 29.814 30.300 0.030 0.000 0.833 181 R HN 0.561 nan 8.270 nan 0.000 0.429 182 E N 0.526 120.705 120.200 -0.035 0.000 2.396 182 E HA -0.128 4.222 4.350 0.000 0.000 0.200 182 E C 1.502 178.036 176.600 -0.111 0.000 1.023 182 E CA 0.910 57.275 56.400 -0.058 0.000 0.857 182 E CB -0.050 29.618 29.700 -0.054 0.000 0.775 182 E HN 0.138 nan 8.360 nan 0.000 0.525 183 V N 0.574 120.384 119.914 -0.173 0.000 3.506 183 V HA 0.127 4.247 4.120 0.000 0.000 0.263 183 V C 1.429 177.301 176.094 -0.370 0.000 1.203 183 V CA 0.979 63.069 62.300 -0.350 0.000 1.133 183 V CB 0.227 31.706 31.823 -0.573 0.000 0.802 183 V HN 0.595 nan 8.190 nan 0.000 0.459 184 G N -0.912 107.800 108.800 -0.147 0.000 2.132 184 G HA2 -0.235 3.725 3.960 0.000 0.000 0.234 184 G HA3 -0.235 3.725 3.960 0.000 0.000 0.234 184 G C -0.046 174.982 174.900 0.213 0.000 0.989 184 G CA 0.069 45.168 45.100 -0.001 0.000 0.676 184 G HN 0.450 nan 8.290 nan 0.000 0.522 185 W N 1.920 123.249 121.300 0.048 0.000 2.616 185 W HA 0.378 5.038 4.660 0.000 0.000 0.419 185 W C 1.414 177.992 176.519 0.098 0.000 0.835 185 W CA -0.441 56.940 57.345 0.059 0.000 2.483 185 W CB -0.252 29.242 29.460 0.057 0.000 1.289 185 W HN 0.537 nan 8.180 nan 0.000 0.755 186 E N 0.555 120.924 120.200 0.281 0.000 2.393 186 E HA -0.219 4.131 4.350 0.000 0.000 0.201 186 E C 0.664 177.363 176.600 0.165 0.000 1.025 186 E CA 1.613 58.164 56.400 0.253 0.000 0.856 186 E CB -0.362 29.433 29.700 0.159 0.000 0.771 186 E HN 0.337 nan 8.360 nan 0.000 0.526 187 D N 0.509 120.977 120.400 0.114 0.000 2.398 187 D HA 0.024 4.664 4.640 0.000 0.000 0.210 187 D C 0.399 176.689 176.300 -0.017 0.000 1.094 187 D CA -0.378 53.615 54.000 -0.011 0.000 0.839 187 D CB -0.116 40.680 40.800 -0.006 0.000 0.963 187 D HN -0.048 nan 8.370 nan 0.000 0.506 188 V N 3.952 123.914 119.914 0.081 0.000 2.446 188 V HA 0.163 4.283 4.120 0.000 0.000 0.276 188 V C -1.821 174.339 176.094 0.111 0.000 1.030 188 V CA -1.040 61.296 62.300 0.060 0.000 1.033 188 V CB 0.411 32.286 31.823 0.087 0.000 0.993 188 V HN 0.137 nan 8.190 nan 0.000 0.477 189 P HA 0.223 nan 4.420 nan 0.000 0.269 189 P C -0.618 176.803 177.300 0.201 0.000 1.209 189 P CA 0.010 63.199 63.100 0.148 0.000 0.776 189 P CB 1.133 32.974 31.700 0.235 0.000 0.876 190 I N 3.553 124.285 120.570 0.270 0.000 2.389 190 I HA 0.331 4.501 4.170 0.000 0.000 0.288 190 I C 0.544 176.799 176.117 0.230 0.000 0.999 190 I CA -0.901 60.526 61.300 0.211 0.000 1.129 190 I CB 1.368 39.490 38.000 0.204 0.000 1.288 190 I HN 0.139 nan 8.210 nan 0.000 0.444 191 I N 6.357 127.003 120.570 0.127 0.000 2.282 191 I HA 0.281 4.451 4.170 0.000 0.000 0.290 191 I C 0.611 176.762 176.117 0.056 0.000 1.090 191 I CA -0.250 61.113 61.300 0.105 0.000 1.231 191 I CB 0.919 38.909 38.000 -0.017 0.000 1.434 191 I HN 0.593 nan 8.210 nan 0.000 0.487 192 A N 8.560 131.429 122.820 0.082 0.000 2.415 192 A HA 0.541 4.861 4.320 0.000 0.000 0.309 192 A C 0.253 177.826 177.584 -0.018 0.000 1.356 192 A CA -0.517 51.530 52.037 0.016 0.000 0.998 192 A CB 0.008 19.021 19.000 0.021 0.000 1.145 192 A HN 0.561 nan 8.150 nan 0.000 0.545 193 M N 2.159 121.730 119.600 -0.048 0.000 2.250 193 M HA 0.416 4.896 4.480 0.000 0.000 0.344 193 M C 0.446 176.695 176.300 -0.086 0.000 1.150 193 M CA 0.224 55.480 55.300 -0.073 0.000 1.147 193 M CB 0.350 32.901 32.600 -0.082 0.000 1.498 193 M HN 0.891 nan 8.290 nan 0.000 0.461 194 E N 0.070 120.204 120.200 -0.110 0.000 2.437 194 E HA 0.592 4.942 4.350 0.000 0.000 0.280 194 E C -1.462 175.039 176.600 -0.164 0.000 1.044 194 E CA -0.918 55.419 56.400 -0.106 0.000 0.826 194 E CB 1.288 30.938 29.700 -0.083 0.000 1.358 194 E HN 0.593 nan 8.360 nan 0.000 0.459 195 T N -0.829 113.646 114.554 -0.132 0.000 2.943 195 T HA 0.557 4.907 4.350 0.000 0.000 0.284 195 T C -0.064 174.560 174.700 -0.127 0.000 1.015 195 T CA -0.730 61.260 62.100 -0.184 0.000 1.042 195 T CB 0.369 69.187 68.868 -0.083 0.000 1.055 195 T HN 0.289 nan 8.240 nan 0.000 0.500 196 F N 0.962 120.908 119.950 -0.006 0.000 2.506 196 F HA 0.502 5.029 4.527 0.000 0.000 0.351 196 F C 1.415 177.203 175.800 -0.019 0.000 1.136 196 F CA 0.209 58.200 58.000 -0.014 0.000 1.298 196 F CB 0.037 39.022 39.000 -0.025 0.000 1.145 196 F HN 0.951 nan 8.300 nan 0.000 0.593 197 G N 0.331 109.253 108.800 0.202 0.000 2.736 197 G HA2 0.536 4.496 3.960 0.000 0.000 0.229 197 G HA3 0.536 4.496 3.960 0.000 0.000 0.229 197 G C 0.306 175.192 174.900 -0.024 0.000 1.380 197 G CA -0.145 45.002 45.100 0.078 0.000 1.040 197 G HN 0.773 nan 8.290 nan 0.000 0.568 198 A N -1.767 120.946 122.820 -0.178 0.000 2.035 198 A HA 0.423 4.743 4.320 0.000 0.000 0.208 198 A C 0.705 177.945 177.584 -0.573 0.000 1.206 198 A CA 0.569 52.355 52.037 -0.419 0.000 0.773 198 A CB -0.098 18.537 19.000 -0.607 0.000 0.878 198 A HN 0.629 nan 8.150 nan 0.000 0.469 199 H N -0.733 118.293 119.070 -0.073 0.000 2.747 199 H HA 0.654 5.210 4.556 0.000 0.000 0.371 199 H C -0.306 174.910 175.328 -0.187 0.000 1.161 199 H CA -0.129 55.825 56.048 -0.157 0.000 1.167 199 H CB 1.861 31.495 29.762 -0.212 0.000 1.732 199 H HN 0.265 nan 8.280 nan 0.000 0.544 200 S N 0.722 116.339 115.700 -0.139 0.000 2.667 200 S HA 0.695 5.165 4.470 0.000 0.000 0.292 200 S C -1.083 173.300 174.600 -0.361 0.000 1.126 200 S CA -0.967 57.153 58.200 -0.135 0.000 0.881 200 S CB 1.413 64.607 63.200 -0.010 0.000 1.132 200 S HN 0.350 nan 8.310 nan 0.000 0.492 201 F N -0.031 119.913 119.950 -0.009 0.000 2.509 201 F HA 0.474 5.001 4.527 0.000 0.000 0.334 201 F C 0.481 176.252 175.800 -0.048 0.000 1.060 201 F CA -0.926 57.065 58.000 -0.015 0.000 0.997 201 F CB 0.707 39.748 39.000 0.069 0.000 1.271 201 F HN 0.592 nan 8.300 nan 0.000 0.488 202 H N 0.652 119.858 119.070 0.227 0.000 3.004 202 H HA 0.370 4.926 4.556 0.000 0.000 0.316 202 H C 0.309 175.718 175.328 0.134 0.000 1.014 202 H CA -0.091 56.041 56.048 0.139 0.000 1.454 202 H CB -0.119 29.712 29.762 0.113 0.000 1.472 202 H HN 0.725 nan 8.280 nan 0.000 0.571 203 A N 2.691 125.627 122.820 0.193 0.000 2.504 203 A HA 0.489 4.809 4.320 0.000 0.000 0.242 203 A C 0.544 178.227 177.584 0.164 0.000 1.100 203 A CA 0.374 52.503 52.037 0.153 0.000 0.786 203 A CB -0.091 18.979 19.000 0.117 0.000 1.050 203 A HN 0.862 nan 8.150 nan 0.000 0.512 204 A N -0.785 122.129 122.820 0.156 0.000 2.486 204 A HA 0.710 5.030 4.320 0.000 0.000 0.289 204 A C -0.043 177.639 177.584 0.164 0.000 1.176 204 A CA 0.089 52.229 52.037 0.171 0.000 0.757 204 A CB 0.644 19.777 19.000 0.222 0.000 1.337 204 A HN 2.232 nan 8.150 nan 0.000 0.423 205 V N -0.934 119.083 119.914 0.173 0.000 2.644 205 V HA 0.685 4.805 4.120 0.000 0.000 0.295 205 V C 0.214 176.437 176.094 0.215 0.000 1.053 205 V CA 0.054 62.442 62.300 0.147 0.000 0.987 205 V CB 1.077 32.965 31.823 0.108 0.000 1.006 205 V HN 1.138 nan 8.190 nan 0.000 0.472 206 K N 1.938 122.407 120.400 0.115 0.000 3.668 206 K HA 0.402 4.722 4.320 0.000 0.000 0.305 206 K C -0.174 176.444 176.600 0.030 0.000 1.158 206 K CA 0.010 56.336 56.287 0.064 0.000 1.442 206 K CB 0.820 33.224 32.500 -0.160 0.000 3.241 206 K HN 0.883 nan 8.250 nan 0.000 0.985 207 E N 0.465 120.637 120.200 -0.046 0.000 2.373 207 E HA 0.359 4.709 4.350 0.000 0.000 0.233 207 E C 0.113 176.697 176.600 -0.026 0.000 1.035 207 E CA -0.177 56.200 56.400 -0.039 0.000 0.930 207 E CB 1.291 30.944 29.700 -0.078 0.000 1.278 207 E HN 0.800 nan 8.360 nan 0.000 0.452 208 G N 3.219 112.018 108.800 -0.002 0.000 2.483 208 G HA2 -0.243 3.717 3.960 0.000 0.000 0.196 208 G HA3 -0.243 3.717 3.960 0.000 0.000 0.196 208 G C 0.180 175.091 174.900 0.018 0.000 2.335 208 G CA 0.200 45.303 45.100 0.004 0.000 1.576 208 G HN 0.575 nan 8.290 nan 0.000 0.499 209 K N -0.766 119.647 120.400 0.022 0.000 1.684 209 K HA 0.641 4.961 4.320 0.000 0.000 0.298 209 K C 0.150 176.780 176.600 0.051 0.000 0.860 209 K CA -0.094 56.216 56.287 0.039 0.000 0.413 209 K CB -0.259 32.263 32.500 0.036 0.000 3.134 209 K HN 1.261 nan 8.250 nan 0.000 1.114 210 L N 1.125 122.382 121.223 0.056 0.000 2.503 210 L HA 0.596 4.936 4.340 0.000 0.000 0.287 210 L C 0.199 177.107 176.870 0.064 0.000 1.252 210 L CA -0.308 54.574 54.840 0.069 0.000 0.835 210 L CB 0.272 42.371 42.059 0.066 0.000 1.099 210 L HN 0.500 nan 8.230 nan 0.000 0.516 211 V N 0.075 120.041 119.914 0.087 0.000 2.885 211 V HA 0.279 4.399 4.120 0.000 0.000 0.254 211 V C -0.471 175.696 176.094 0.122 0.000 1.772 211 V CA -0.205 62.156 62.300 0.101 0.000 0.915 211 V CB 1.968 33.846 31.823 0.092 0.000 1.342 211 V HN 1.222 nan 8.190 nan 0.000 0.459 212 T N 7.174 121.789 114.554 0.102 0.000 2.806 212 T HA 0.612 4.962 4.350 0.000 0.000 0.290 212 T C 0.034 174.705 174.700 -0.050 0.000 0.966 212 T CA -0.193 61.943 62.100 0.059 0.000 1.060 212 T CB 0.782 69.686 68.868 0.060 0.000 0.927 212 T HN 0.572 nan 8.240 nan 0.000 0.485 213 L N 4.264 125.418 121.223 -0.115 0.000 2.439 213 L HA 0.357 4.697 4.340 0.000 0.000 0.261 213 L C -2.093 174.564 176.870 -0.355 0.000 1.153 213 L CA -2.392 52.197 54.840 -0.418 0.000 0.808 213 L CB -0.073 41.846 42.059 -0.233 0.000 1.126 213 L HN 0.311 nan 8.230 nan 0.000 0.460 214 P HA -0.005 nan 4.420 nan 0.000 0.267 214 P C 0.262 177.468 177.300 -0.157 0.000 1.205 214 P CA -0.077 62.855 63.100 -0.281 0.000 0.765 214 P CB 0.583 32.099 31.700 -0.307 0.000 0.828 215 K N 4.003 124.371 120.400 -0.053 0.000 2.077 215 K HA -0.217 4.103 4.320 0.000 0.000 0.213 215 K C 1.593 178.166 176.600 -0.044 0.000 1.051 215 K CA 1.616 57.921 56.287 0.029 0.000 0.929 215 K CB -0.323 32.241 32.500 0.107 0.000 0.715 215 K HN 0.370 nan 8.250 nan 0.000 0.451 216 I N 1.695 122.233 120.570 -0.054 0.000 2.381 216 I HA -0.265 3.905 4.170 0.000 0.000 0.255 216 I C 2.261 178.312 176.117 -0.111 0.000 1.140 216 I CA 2.129 63.395 61.300 -0.058 0.000 1.404 216 I CB -1.130 36.834 38.000 -0.061 0.000 1.075 216 I HN 0.487 nan 8.210 nan 0.000 0.433 217 T N -4.309 110.155 114.554 -0.151 0.000 3.031 217 T HA 0.039 4.389 4.350 0.000 0.000 0.254 217 T C 1.994 176.579 174.700 -0.192 0.000 1.060 217 T CA 0.768 62.776 62.100 -0.153 0.000 1.135 217 T CB -0.189 68.595 68.868 -0.140 0.000 0.896 217 T HN 0.103 nan 8.240 nan 0.000 0.472 218 S N 1.372 116.910 115.700 -0.269 0.000 2.383 218 S HA -0.085 4.385 4.470 0.000 0.000 0.229 218 S C 2.153 176.349 174.600 -0.672 0.000 1.030 218 S CA 1.242 59.181 58.200 -0.435 0.000 1.002 218 S CB -0.634 62.248 63.200 -0.529 0.000 0.829 218 S HN 0.474 nan 8.310 nan 0.000 0.467 219 V N 1.757 121.292 119.914 -0.632 0.000 2.379 219 V HA -0.029 4.091 4.120 0.000 0.000 0.245 219 V C 2.264 178.248 176.094 -0.184 0.000 1.044 219 V CA 1.782 63.822 62.300 -0.433 0.000 1.036 219 V CB -0.997 30.713 31.823 -0.189 0.000 0.664 219 V HN 0.434 nan 8.190 nan 0.000 0.453 220 A N -0.112 122.629 122.820 -0.132 0.000 1.972 220 A HA -0.222 4.098 4.320 0.000 0.000 0.219 220 A C 2.379 179.923 177.584 -0.066 0.000 1.169 220 A CA 2.159 54.154 52.037 -0.071 0.000 0.635 220 A CB -0.643 18.305 19.000 -0.087 0.000 0.810 220 A HN 0.673 nan 8.150 nan 0.000 0.446 221 K N -0.345 119.997 120.400 -0.096 0.000 2.062 221 K HA -0.002 4.318 4.320 0.000 0.000 0.205 221 K C 2.143 178.712 176.600 -0.052 0.000 1.051 221 K CA 1.065 57.314 56.287 -0.063 0.000 0.941 221 K CB -0.320 32.146 32.500 -0.057 0.000 0.719 221 K HN 0.330 nan 8.250 nan 0.000 0.440 222 A N 1.124 123.892 122.820 -0.087 0.000 1.972 222 A HA -0.092 4.228 4.320 0.000 0.000 0.219 222 A C 1.957 179.542 177.584 0.001 0.000 1.169 222 A CA 1.243 53.261 52.037 -0.032 0.000 0.635 222 A CB -0.369 18.607 19.000 -0.040 0.000 0.810 222 A HN 0.340 nan 8.150 nan 0.000 0.446 223 L N -1.726 119.495 121.223 -0.004 0.000 2.513 223 L HA 0.229 4.569 4.340 0.000 0.000 0.222 223 L C 1.553 178.436 176.870 0.021 0.000 1.096 223 L CA 0.404 55.258 54.840 0.023 0.000 0.857 223 L CB -0.370 41.715 42.059 0.043 0.000 1.026 223 L HN 0.519 nan 8.230 nan 0.000 0.469 224 G N 1.790 110.594 108.800 0.007 0.000 2.338 224 G HA2 -0.244 3.716 3.960 0.000 0.000 0.296 224 G HA3 -0.244 3.716 3.960 0.000 0.000 0.296 224 G C -0.180 174.732 174.900 0.019 0.000 1.040 224 G CA 0.624 45.728 45.100 0.007 0.000 1.004 224 G HN 0.194 nan 8.290 nan 0.000 0.509 225 V N -0.566 119.363 119.914 0.026 0.000 2.975 225 V HA 0.703 4.823 4.120 0.000 0.000 0.318 225 V C -0.107 176.003 176.094 0.026 0.000 1.077 225 V CA -1.434 60.892 62.300 0.043 0.000 1.000 225 V CB 1.695 33.567 31.823 0.081 0.000 1.066 225 V HN 0.273 nan 8.190 nan 0.000 0.452 226 N N 3.636 122.360 118.700 0.040 0.000 2.767 226 N HA 0.299 5.039 4.740 0.000 0.000 0.238 226 N C -0.255 175.274 175.510 0.032 0.000 1.083 226 N CA 0.021 53.094 53.050 0.039 0.000 0.964 226 N CB 0.815 39.336 38.487 0.056 0.000 1.252 226 N HN 0.935 nan 8.380 nan 0.000 0.512 227 T N -3.608 110.911 114.554 -0.059 0.000 2.910 227 T HA 0.230 4.580 4.350 0.000 0.000 0.287 227 T C 1.213 175.766 174.700 -0.245 0.000 1.050 227 T CA -0.728 61.224 62.100 -0.246 0.000 1.011 227 T CB 1.378 69.883 68.868 -0.606 0.000 1.195 227 T HN -0.052 nan 8.240 nan 0.000 0.540 228 V N 1.275 120.957 119.914 -0.387 0.000 2.469 228 V HA 0.027 4.147 4.120 0.000 0.000 0.251 228 V C 2.351 178.121 176.094 -0.539 0.000 1.064 228 V CA 2.866 64.754 62.300 -0.686 0.000 1.066 228 V CB -1.306 30.142 31.823 -0.625 0.000 0.667 228 V HN 1.087 nan 8.190 nan 0.000 0.461 229 G N -0.926 107.624 108.800 -0.417 0.000 2.422 229 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 229 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 229 G C 1.756 176.536 174.900 -0.199 0.000 1.146 229 G CA 0.977 45.922 45.100 -0.258 0.000 0.769 229 G HN 0.763 nan 8.290 nan 0.000 0.547 230 A N 0.355 123.069 122.820 -0.177 0.000 1.873 230 A HA -0.078 4.242 4.320 0.000 0.000 0.215 230 A C 2.311 179.842 177.584 -0.089 0.000 1.186 230 A CA 2.212 54.192 52.037 -0.095 0.000 0.616 230 A CB -0.501 18.469 19.000 -0.051 0.000 0.823 230 A HN 0.411 nan 8.150 nan 0.000 0.442 231 Q N -0.196 119.510 119.800 -0.156 0.000 2.124 231 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 231 Q C 1.907 177.813 176.000 -0.156 0.000 0.977 231 Q CA 2.521 58.229 55.803 -0.159 0.000 0.850 231 Q CB -0.856 27.645 28.738 -0.395 0.000 0.901 231 Q HN 0.574 nan 8.270 nan 0.000 0.429 232 T N 0.790 115.216 114.554 -0.213 0.000 2.777 232 T HA -0.117 4.233 4.350 0.000 0.000 0.266 232 T C 1.545 176.239 174.700 -0.010 0.000 1.040 232 T CA 1.112 63.128 62.100 -0.140 0.000 1.141 232 T CB -0.360 68.398 68.868 -0.183 0.000 0.868 232 T HN 0.269 nan 8.240 nan 0.000 0.444 233 L N 1.686 122.908 121.223 -0.002 0.000 2.012 233 L HA -0.023 4.317 4.340 0.000 0.000 0.210 233 L C 2.361 179.384 176.870 0.256 0.000 1.073 233 L CA 1.933 56.847 54.840 0.123 0.000 0.748 233 L CB -0.655 41.444 42.059 0.066 0.000 0.891 233 L HN 0.110 nan 8.230 nan 0.000 0.431 234 K N -0.999 119.481 120.400 0.133 0.000 2.020 234 K HA -0.221 4.099 4.320 0.000 0.000 0.212 234 K C 2.036 178.747 176.600 0.186 0.000 1.050 234 K CA 1.917 58.282 56.287 0.131 0.000 0.929 234 K CB -0.278 32.258 32.500 0.060 0.000 0.714 234 K HN 0.258 nan 8.250 nan 0.000 0.443 235 L N 0.718 122.020 121.223 0.133 0.000 2.191 235 L HA -0.092 4.248 4.340 0.000 0.000 0.212 235 L C 2.055 179.036 176.870 0.185 0.000 1.103 235 L CA 1.386 56.300 54.840 0.124 0.000 0.769 235 L CB -0.861 41.226 42.059 0.048 0.000 0.908 235 L HN 0.255 nan 8.230 nan 0.000 0.438 236 F N -1.583 118.394 119.950 0.045 0.000 2.202 236 F HA -0.315 4.212 4.527 0.000 0.000 0.301 236 F C 1.931 177.645 175.800 -0.144 0.000 1.082 236 F CA 1.282 59.247 58.000 -0.059 0.000 1.313 236 F CB 0.038 38.969 39.000 -0.115 0.000 1.024 236 F HN 0.103 nan 8.300 nan 0.000 0.495 237 Y N -0.321 119.941 120.300 -0.063 0.000 2.503 237 Y HA 0.048 4.599 4.550 0.000 0.000 0.278 237 Y C 1.853 177.686 175.900 -0.111 0.000 1.111 237 Y CA 0.672 58.679 58.100 -0.154 0.000 1.270 237 Y CB -0.226 38.201 38.460 -0.056 0.000 1.063 237 Y HN 0.051 nan 8.280 nan 0.000 0.548 238 E N -1.187 119.077 120.200 0.106 0.000 2.479 238 E HA 0.027 4.377 4.350 0.000 0.000 0.193 238 E C -0.374 176.282 176.600 0.094 0.000 1.049 238 E CA 0.156 56.605 56.400 0.082 0.000 0.870 238 E CB 0.226 29.985 29.700 0.099 0.000 0.944 238 E HN 0.303 nan 8.360 nan 0.000 0.492 239 H N -0.414 118.611 119.070 -0.076 0.000 2.996 239 H HA 0.177 4.733 4.556 0.000 0.000 0.368 239 H C -2.651 172.584 175.328 -0.155 0.000 1.185 239 H CA -2.226 53.778 56.048 -0.073 0.000 1.160 239 H CB 1.867 31.618 29.762 -0.019 0.000 1.820 239 H HN -0.236 nan 8.280 nan 0.000 0.547 240 P HA 0.120 nan 4.420 nan 0.000 0.264 240 P C -0.754 176.421 177.300 -0.208 0.000 1.537 240 P CA 0.601 63.447 63.100 -0.424 0.000 1.189 240 P CB -0.264 31.209 31.700 -0.377 0.000 1.687 241 I N 3.721 124.149 120.570 -0.236 0.000 2.433 241 I HA 0.331 4.501 4.170 0.000 0.000 0.292 241 I C -0.036 176.020 176.117 -0.102 0.000 1.001 241 I CA -1.028 60.281 61.300 0.014 0.000 1.119 241 I CB 1.392 39.519 38.000 0.212 0.000 1.289 241 I HN 0.038 nan 8.210 nan 0.000 0.438 242 F N 4.158 124.167 119.950 0.098 0.000 2.308 242 F HA 0.245 4.772 4.527 0.000 0.000 0.370 242 F C 0.873 176.741 175.800 0.114 0.000 1.100 242 F CA -0.419 57.638 58.000 0.095 0.000 1.108 242 F CB 1.461 40.476 39.000 0.025 0.000 1.293 242 F HN 0.303 nan 8.300 nan 0.000 0.478 243 S N 2.992 118.866 115.700 0.290 0.000 2.414 243 S HA 0.220 4.690 4.470 0.000 0.000 0.290 243 S C -0.230 174.420 174.600 0.082 0.000 1.160 243 S CA -0.232 58.029 58.200 0.101 0.000 1.069 243 S CB -0.217 62.921 63.200 -0.104 0.000 1.012 243 S HN 0.541 nan 8.310 nan 0.000 0.510 244 E N 3.089 123.315 120.200 0.044 0.000 2.187 244 E HA 0.506 4.856 4.350 0.000 0.000 0.268 244 E C -1.041 175.513 176.600 -0.076 0.000 0.896 244 E CA -0.484 55.920 56.400 0.007 0.000 0.766 244 E CB 1.843 31.548 29.700 0.008 0.000 1.142 244 E HN 0.405 nan 8.360 nan 0.000 0.408 245 V N 4.916 124.757 119.914 -0.122 0.000 2.612 245 V HA 0.632 4.752 4.120 0.000 0.000 0.301 245 V C -0.633 175.152 176.094 -0.515 0.000 1.046 245 V CA -0.499 61.617 62.300 -0.306 0.000 0.946 245 V CB 1.338 32.988 31.823 -0.288 0.000 1.003 245 V HN 0.701 nan 8.190 nan 0.000 0.459 246 I N 3.878 124.047 120.570 -0.668 0.000 3.074 246 I HA 0.615 4.785 4.170 0.000 0.000 0.310 246 I C 0.072 175.752 176.117 -0.728 0.000 1.153 246 I CA 0.052 61.005 61.300 -0.579 0.000 0.993 246 I CB 2.638 40.489 38.000 -0.248 0.000 1.237 246 I HN 0.793 nan 8.210 nan 0.000 0.443 247 S N 2.233 117.751 115.700 -0.304 0.000 2.632 247 S HA 0.315 4.785 4.470 0.000 0.000 0.271 247 S C 0.425 175.033 174.600 0.014 0.000 1.260 247 S CA -0.410 57.816 58.200 0.044 0.000 1.010 247 S CB 1.025 64.404 63.200 0.297 0.000 0.965 247 S HN 0.579 nan 8.310 nan 0.000 0.534 248 D N 1.241 121.680 120.400 0.065 0.000 2.149 248 D HA -0.108 4.532 4.640 0.000 0.000 0.198 248 D C 1.909 178.223 176.300 0.023 0.000 0.990 248 D CA 1.552 55.571 54.000 0.031 0.000 0.839 248 D CB -0.299 40.527 40.800 0.043 0.000 0.948 248 D HN 0.630 nan 8.370 nan 0.000 0.460 249 Q N 0.626 120.450 119.800 0.039 0.000 2.020 249 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 249 Q C 2.087 178.094 176.000 0.012 0.000 0.982 249 Q CA 1.137 56.956 55.803 0.025 0.000 0.838 249 Q CB -0.198 28.561 28.738 0.035 0.000 0.899 249 Q HN 0.420 nan 8.270 nan 0.000 0.423 250 E N 0.072 120.282 120.200 0.016 0.000 2.153 250 E HA -0.177 4.173 4.350 0.000 0.000 0.194 250 E C 1.872 178.469 176.600 -0.005 0.000 0.988 250 E CA 0.877 57.280 56.400 0.005 0.000 0.811 250 E CB -0.189 29.515 29.700 0.006 0.000 0.746 250 E HN 0.389 nan 8.360 nan 0.000 0.466 251 A N 0.899 123.710 122.820 -0.014 0.000 1.858 251 A HA -0.150 4.170 4.320 0.000 0.000 0.216 251 A C 2.517 180.096 177.584 -0.009 0.000 1.190 251 A CA 1.290 53.318 52.037 -0.016 0.000 0.617 251 A CB -0.734 18.252 19.000 -0.025 0.000 0.827 251 A HN 0.124 nan 8.150 nan 0.000 0.443 252 V N -0.034 119.876 119.914 -0.007 0.000 2.407 252 V HA -0.228 3.892 4.120 0.000 0.000 0.248 252 V C 2.693 178.773 176.094 -0.023 0.000 1.055 252 V CA 2.429 64.725 62.300 -0.007 0.000 1.049 252 V CB -1.392 30.430 31.823 -0.002 0.000 0.662 252 V HN 0.609 nan 8.190 nan 0.000 0.455 253 T N 0.432 114.964 114.554 -0.036 0.000 2.788 253 T HA -0.129 4.221 4.350 0.000 0.000 0.268 253 T C 2.115 176.731 174.700 -0.140 0.000 1.044 253 T CA 1.492 63.547 62.100 -0.075 0.000 1.139 253 T CB -0.421 68.406 68.868 -0.069 0.000 0.867 253 T HN 0.579 nan 8.240 nan 0.000 0.454 254 A N 1.425 124.186 122.820 -0.098 0.000 1.883 254 A HA -0.089 4.231 4.320 0.000 0.000 0.217 254 A C 2.281 179.842 177.584 -0.040 0.000 1.186 254 A CA 1.362 53.339 52.037 -0.100 0.000 0.624 254 A CB -0.893 18.163 19.000 0.092 0.000 0.822 254 A HN 0.513 nan 8.150 nan 0.000 0.444 255 I N -0.354 120.222 120.570 0.009 0.000 2.118 255 I HA -0.330 3.840 4.170 0.000 0.000 0.241 255 I C 2.626 178.778 176.117 0.059 0.000 1.070 255 I CA 2.011 63.351 61.300 0.066 0.000 1.327 255 I CB -0.565 37.459 38.000 0.039 0.000 1.034 255 I HN 0.488 nan 8.210 nan 0.000 0.405 256 E N 0.807 120.998 120.200 -0.015 0.000 2.038 256 E HA -0.262 4.088 4.350 0.000 0.000 0.195 256 E C 2.203 178.765 176.600 -0.064 0.000 1.000 256 E CA 1.294 57.674 56.400 -0.034 0.000 0.803 256 E CB -0.166 29.501 29.700 -0.055 0.000 0.750 256 E HN 0.455 nan 8.360 nan 0.000 0.448 257 K N 0.159 120.447 120.400 -0.188 0.000 2.074 257 K HA -0.179 4.141 4.320 0.000 0.000 0.209 257 K C 2.036 178.605 176.600 -0.053 0.000 1.048 257 K CA 1.299 57.403 56.287 -0.305 0.000 0.926 257 K CB -0.273 31.637 32.500 -0.983 0.000 0.713 257 K HN 0.047 nan 8.250 nan 0.000 0.444 258 F N 0.880 120.783 119.950 -0.078 0.000 2.146 258 F HA -0.157 4.370 4.527 0.000 0.000 0.298 258 F C 2.115 177.955 175.800 0.067 0.000 1.096 258 F CA 0.824 58.905 58.000 0.136 0.000 1.275 258 F CB -0.350 38.762 39.000 0.187 0.000 1.008 258 F HN -0.226 nan 8.300 nan 0.000 0.480 259 V N -0.184 119.761 119.914 0.051 0.000 2.626 259 V HA -0.220 3.900 4.120 0.000 0.000 0.252 259 V C 1.730 177.771 176.094 -0.088 0.000 1.067 259 V CA 2.401 64.674 62.300 -0.044 0.000 1.081 259 V CB -0.464 31.370 31.823 0.018 0.000 0.686 259 V HN 0.241 nan 8.190 nan 0.000 0.468 260 D N -0.304 120.058 120.400 -0.063 0.000 2.162 260 D HA -0.067 4.573 4.640 0.000 0.000 0.205 260 D C 1.850 178.109 176.300 -0.069 0.000 0.964 260 D CA 1.251 55.217 54.000 -0.055 0.000 0.847 260 D CB -0.143 40.635 40.800 -0.037 0.000 0.988 260 D HN 0.463 nan 8.370 nan 0.000 0.480 261 D N 0.276 120.633 120.400 -0.071 0.000 2.120 261 D HA -0.077 4.563 4.640 0.000 0.000 0.202 261 D C 1.418 177.614 176.300 -0.174 0.000 0.972 261 D CA 0.965 54.928 54.000 -0.062 0.000 0.837 261 D CB 0.074 40.914 40.800 0.067 0.000 0.989 261 D HN 0.094 nan 8.370 nan 0.000 0.469 262 E N -0.663 119.298 120.200 -0.399 0.000 2.526 262 E HA 0.112 4.462 4.350 0.000 0.000 0.208 262 E C -0.304 176.090 176.600 -0.343 0.000 0.997 262 E CA -0.045 56.082 56.400 -0.456 0.000 0.961 262 E CB 0.419 29.608 29.700 -0.852 0.000 1.030 262 E HN -0.144 nan 8.360 nan 0.000 0.483 263 K N -0.032 120.208 120.400 -0.266 0.000 3.160 263 K HA -0.150 4.170 4.320 0.000 0.000 0.280 263 K C -0.972 175.558 176.600 -0.115 0.000 1.154 263 K CA 0.492 56.690 56.287 -0.148 0.000 0.822 263 K CB -1.183 31.259 32.500 -0.097 0.000 1.239 263 K HN 0.135 nan 8.250 nan 0.000 0.489 264 I N 0.700 121.180 120.570 -0.150 0.000 2.465 264 I HA 0.294 4.464 4.170 0.000 0.000 0.291 264 I C -0.305 175.885 176.117 0.122 0.000 1.014 264 I CA -1.154 60.154 61.300 0.013 0.000 1.093 264 I CB 1.494 39.566 38.000 0.121 0.000 1.267 264 I HN -0.031 nan 8.210 nan 0.000 0.431 265 L N 8.630 129.915 121.223 0.102 0.000 2.257 265 L HA 0.547 4.887 4.340 0.000 0.000 0.290 265 L C -0.144 176.800 176.870 0.122 0.000 1.044 265 L CA -0.158 54.747 54.840 0.108 0.000 0.810 265 L CB 1.042 43.136 42.059 0.058 0.000 1.193 265 L HN 0.445 nan 8.230 nan 0.000 0.425 266 V N 1.758 121.759 119.914 0.145 0.000 3.019 266 V HA 0.656 4.776 4.120 0.000 0.000 0.317 266 V C 0.047 176.176 176.094 0.059 0.000 1.094 266 V CA -0.879 61.480 62.300 0.099 0.000 1.000 266 V CB 1.612 33.485 31.823 0.084 0.000 1.060 266 V HN 0.775 nan 8.190 nan 0.000 0.443 267 E N 2.285 122.509 120.200 0.040 0.000 2.374 267 E HA 0.228 4.578 4.350 0.000 0.000 0.260 267 E C -1.910 174.700 176.600 0.017 0.000 1.101 267 E CA -1.388 55.029 56.400 0.029 0.000 0.907 267 E CB 0.828 30.545 29.700 0.029 0.000 1.014 267 E HN 0.555 nan 8.360 nan 0.000 0.427 268 P HA -0.271 nan 4.420 nan 0.000 0.216 268 P C 1.000 178.297 177.300 -0.006 0.000 1.153 268 P CA 1.965 65.068 63.100 0.005 0.000 0.858 268 P CB 0.097 31.802 31.700 0.008 0.000 0.789 269 A N -0.996 121.825 122.820 0.001 0.000 1.873 269 A HA -0.317 4.003 4.320 0.000 0.000 0.218 269 A C 2.519 180.086 177.584 -0.027 0.000 1.193 269 A CA 2.133 54.167 52.037 -0.006 0.000 0.629 269 A CB -1.863 17.147 19.000 0.016 0.000 0.826 269 A HN 0.314 nan 8.150 nan 0.000 0.447 270 C N -0.554 118.731 119.300 -0.025 0.000 2.413 270 C HA 0.002 4.462 4.460 0.000 0.000 0.277 270 C C 2.933 177.867 174.990 -0.093 0.000 1.265 270 C CA 1.054 60.033 59.018 -0.064 0.000 1.752 270 C CB -1.755 25.953 27.740 -0.054 0.000 1.998 270 C HN 0.660 nan 8.230 nan 0.000 0.489 271 G N 0.126 108.893 108.800 -0.056 0.000 2.469 271 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 271 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 271 G C 1.981 176.856 174.900 -0.042 0.000 1.150 271 G CA 1.208 46.284 45.100 -0.040 0.000 0.763 271 G HN 0.745 nan 8.290 nan 0.000 0.561 272 A N 1.267 124.056 122.820 -0.052 0.000 1.892 272 A HA 0.136 4.456 4.320 0.000 0.000 0.218 272 A C 2.863 180.403 177.584 -0.075 0.000 1.188 272 A CA 2.640 54.638 52.037 -0.065 0.000 0.631 272 A CB -0.967 17.989 19.000 -0.073 0.000 0.822 272 A HN 0.907 nan 8.150 nan 0.000 0.447 273 A N -0.266 122.500 122.820 -0.090 0.000 1.865 273 A HA -0.097 4.223 4.320 0.000 0.000 0.217 273 A C 2.172 179.686 177.584 -0.118 0.000 1.191 273 A CA 1.637 53.609 52.037 -0.108 0.000 0.623 273 A CB -0.782 18.141 19.000 -0.129 0.000 0.826 273 A HN 0.493 nan 8.150 nan 0.000 0.444 274 L N -0.602 120.538 121.223 -0.138 0.000 2.127 274 L HA -0.226 4.114 4.340 0.000 0.000 0.211 274 L C 2.990 179.855 176.870 -0.007 0.000 1.089 274 L CA 0.944 55.707 54.840 -0.130 0.000 0.757 274 L CB -0.554 41.432 42.059 -0.122 0.000 0.899 274 L HN 0.451 nan 8.230 nan 0.000 0.434 275 A N 0.145 122.985 122.820 0.035 0.000 2.076 275 A HA -0.198 4.122 4.320 0.000 0.000 0.220 275 A C 2.567 180.151 177.584 0.001 0.000 1.160 275 A CA 1.571 53.646 52.037 0.063 0.000 0.653 275 A CB -0.615 18.389 19.000 0.007 0.000 0.801 275 A HN 0.423 nan 8.150 nan 0.000 0.455 276 A N -0.471 122.315 122.820 -0.055 0.000 1.948 276 A HA -0.041 4.279 4.320 0.000 0.000 0.220 276 A C 2.359 179.889 177.584 -0.090 0.000 1.177 276 A CA 2.364 54.354 52.037 -0.078 0.000 0.636 276 A CB -0.823 18.119 19.000 -0.096 0.000 0.815 276 A HN 1.265 nan 8.150 nan 0.000 0.449 277 V N -3.244 116.594 119.914 -0.127 0.000 2.690 277 V HA 0.004 4.124 4.120 0.000 0.000 0.240 277 V C 2.030 178.067 176.094 -0.096 0.000 1.078 277 V CA 1.093 63.298 62.300 -0.159 0.000 1.102 277 V CB -0.960 30.708 31.823 -0.259 0.000 0.800 277 V HN 0.531 nan 8.190 nan 0.000 0.479 278 Y N 1.588 121.876 120.300 -0.020 0.000 2.241 278 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 278 Y C 2.276 178.169 175.900 -0.012 0.000 1.166 278 Y CA 1.614 59.711 58.100 -0.005 0.000 1.203 278 Y CB 0.010 38.473 38.460 0.005 0.000 0.977 278 Y HN 0.346 nan 8.280 nan 0.000 0.529 279 S N -0.746 115.029 115.700 0.125 0.000 2.561 279 S HA 0.235 4.705 4.470 0.000 0.000 0.245 279 S C 1.039 175.653 174.600 0.023 0.000 1.001 279 S CA 0.338 58.576 58.200 0.064 0.000 1.002 279 S CB 0.264 63.489 63.200 0.041 0.000 0.805 279 S HN 0.601 nan 8.310 nan 0.000 0.458 280 G N 1.214 110.020 108.800 0.010 0.000 2.379 280 G HA2 -0.269 3.691 3.960 0.000 0.000 0.297 280 G HA3 -0.269 3.691 3.960 0.000 0.000 0.297 280 G C 0.705 175.583 174.900 -0.036 0.000 1.004 280 G CA 0.586 45.676 45.100 -0.018 0.000 0.921 280 G HN 0.449 nan 8.290 nan 0.000 0.511 281 V N 0.106 119.991 119.914 -0.048 0.000 2.323 281 V HA -0.206 3.914 4.120 0.000 0.000 0.244 281 V C 3.044 179.080 176.094 -0.096 0.000 1.041 281 V CA 2.197 64.459 62.300 -0.063 0.000 1.025 281 V CB -0.579 31.205 31.823 -0.065 0.000 0.656 281 V HN 0.824 nan 8.190 nan 0.000 0.451 282 V N -1.575 118.271 119.914 -0.114 0.000 2.287 282 V HA -0.316 3.804 4.120 0.000 0.000 0.248 282 V C 2.345 178.359 176.094 -0.133 0.000 1.053 282 V CA 2.285 64.497 62.300 -0.147 0.000 1.027 282 V CB -1.894 29.842 31.823 -0.145 0.000 0.646 282 V HN 0.542 nan 8.190 nan 0.000 0.447 283 C N -0.017 119.224 119.300 -0.099 0.000 2.413 283 C HA -0.124 4.336 4.460 0.000 0.000 0.277 283 C C 2.951 177.897 174.990 -0.074 0.000 1.228 283 C CA 1.583 60.552 59.018 -0.081 0.000 1.731 283 C CB -1.437 26.268 27.740 -0.058 0.000 2.042 283 C HN 0.597 nan 8.230 nan 0.000 0.468 284 R N 0.672 121.135 120.500 -0.063 0.000 2.103 284 R HA -0.127 4.213 4.340 0.000 0.000 0.242 284 R C 2.014 178.274 176.300 -0.067 0.000 1.142 284 R CA 1.567 57.637 56.100 -0.049 0.000 0.960 284 R CB -0.600 29.681 30.300 -0.033 0.000 0.858 284 R HN 0.567 nan 8.270 nan 0.000 0.439 285 L N 0.193 121.349 121.223 -0.111 0.000 2.141 285 L HA -0.152 4.188 4.340 0.000 0.000 0.209 285 L C 2.569 179.351 176.870 -0.146 0.000 1.094 285 L CA 1.186 55.930 54.840 -0.161 0.000 0.763 285 L CB -0.260 41.608 42.059 -0.318 0.000 0.908 285 L HN 0.264 nan 8.230 nan 0.000 0.437 286 Q N -0.508 119.214 119.800 -0.130 0.000 2.137 286 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 286 Q C 2.471 178.429 176.000 -0.069 0.000 0.960 286 Q CA 1.166 56.906 55.803 -0.105 0.000 0.847 286 Q CB -0.106 28.572 28.738 -0.101 0.000 0.915 286 Q HN 0.530 nan 8.270 nan 0.000 0.448 287 A N 1.359 124.144 122.820 -0.058 0.000 1.908 287 A HA -0.186 4.134 4.320 0.000 0.000 0.218 287 A C 1.065 178.631 177.584 -0.030 0.000 1.181 287 A CA 1.186 53.200 52.037 -0.039 0.000 0.627 287 A CB -0.265 18.716 19.000 -0.031 0.000 0.818 287 A HN 0.323 nan 8.150 nan 0.000 0.445 288 E N -1.528 118.654 120.200 -0.030 0.000 3.218 288 E HA 0.509 4.859 4.350 0.000 0.000 0.265 288 E C 1.476 178.066 176.600 -0.016 0.000 1.393 288 E CA -0.186 56.206 56.400 -0.014 0.000 1.160 288 E CB 0.306 30.005 29.700 -0.001 0.000 1.272 288 E HN 0.248 nan 8.360 nan 0.000 0.720 289 A N 0.460 123.282 122.820 0.003 0.000 1.823 289 A HA -0.149 4.171 4.320 0.000 0.000 0.214 289 A C 1.516 179.104 177.584 0.006 0.000 1.225 289 A CA 1.246 53.287 52.037 0.006 0.000 0.604 289 A CB -0.590 18.423 19.000 0.022 0.000 0.878 289 A HN 0.602 nan 8.150 nan 0.000 0.450 290 R N -0.468 120.070 120.500 0.063 0.000 2.379 290 R HA -0.255 4.085 4.340 0.000 0.000 0.183 290 R C 0.429 176.729 176.300 0.001 0.000 0.862 290 R CA 2.026 58.202 56.100 0.127 0.000 0.196 290 R CB -2.322 28.001 30.300 0.037 0.000 0.592 290 R HN 0.504 nan 8.270 nan 0.000 0.225 291 L N 3.416 124.536 121.223 -0.172 0.000 2.307 291 L HA 0.235 4.575 4.340 0.000 0.000 0.282 291 L C 0.982 177.789 176.870 -0.105 0.000 1.051 291 L CA -0.764 53.969 54.840 -0.177 0.000 0.804 291 L CB 1.524 43.416 42.059 -0.278 0.000 1.197 291 L HN 0.347 nan 8.230 nan 0.000 0.431 292 Q N 1.414 121.166 119.800 -0.080 0.000 2.417 292 Q HA 0.361 4.701 4.340 0.000 0.000 0.241 292 Q C -1.002 174.953 176.000 -0.075 0.000 1.008 292 Q CA -0.390 55.374 55.803 -0.064 0.000 0.901 292 Q CB 0.816 29.522 28.738 -0.053 0.000 1.259 292 Q HN 0.482 nan 8.270 nan 0.000 0.489 293 T N 2.445 116.962 114.554 -0.062 0.000 2.879 293 T HA 0.436 4.786 4.350 0.000 0.000 0.290 293 T C -2.241 172.427 174.700 -0.052 0.000 0.993 293 T CA -1.148 60.915 62.100 -0.063 0.000 0.975 293 T CB 1.230 70.064 68.868 -0.057 0.000 0.981 293 T HN 0.666 nan 8.240 nan 0.000 0.439 294 P HA 0.385 nan 4.420 nan 0.000 0.272 294 P C -1.070 176.182 177.300 -0.080 0.000 1.223 294 P CA -0.725 62.335 63.100 -0.066 0.000 0.784 294 P CB 0.816 32.480 31.700 -0.061 0.000 0.923 295 L N 2.067 123.232 121.223 -0.097 0.000 2.275 295 L HA 0.438 4.778 4.340 0.000 0.000 0.288 295 L C 1.326 178.119 176.870 -0.127 0.000 1.046 295 L CA -0.229 54.543 54.840 -0.114 0.000 0.805 295 L CB 0.597 42.577 42.059 -0.131 0.000 1.193 295 L HN 0.716 nan 8.230 nan 0.000 0.426 296 A N 3.701 126.444 122.820 -0.128 0.000 2.200 296 A HA -0.128 4.192 4.320 0.000 0.000 0.210 296 A C 0.818 178.293 177.584 -0.181 0.000 1.266 296 A CA 1.801 53.755 52.037 -0.138 0.000 0.839 296 A CB -0.826 18.087 19.000 -0.146 0.000 0.813 296 A HN 0.805 nan 8.150 nan 0.000 0.520 297 S N -1.469 114.094 115.700 -0.228 0.000 2.653 297 S HA 0.489 4.959 4.470 0.000 0.000 0.268 297 S C -0.820 173.577 174.600 -0.338 0.000 1.153 297 S CA -0.450 57.535 58.200 -0.359 0.000 1.036 297 S CB 0.229 63.164 63.200 -0.442 0.000 1.103 297 S HN 1.233 nan 8.310 nan 0.000 0.466 298 L N 3.328 124.362 121.223 -0.315 0.000 2.379 298 L HA 0.927 5.267 4.340 0.000 0.000 0.269 298 L C -0.626 176.145 176.870 -0.166 0.000 1.084 298 L CA -0.448 54.266 54.840 -0.210 0.000 0.802 298 L CB 0.869 42.827 42.059 -0.169 0.000 1.175 298 L HN 0.287 nan 8.230 nan 0.000 0.448 299 V N 3.014 122.895 119.914 -0.054 0.000 2.448 299 V HA 0.495 4.615 4.120 0.000 0.000 0.295 299 V C -0.183 175.914 176.094 0.005 0.000 1.025 299 V CA -0.567 61.758 62.300 0.042 0.000 0.859 299 V CB 1.770 33.659 31.823 0.110 0.000 0.988 299 V HN 0.668 nan 8.190 nan 0.000 0.431 300 V N 6.401 126.318 119.914 0.005 0.000 2.394 300 V HA 0.433 4.553 4.120 0.000 0.000 0.282 300 V C 0.146 176.220 176.094 -0.034 0.000 1.031 300 V CA -0.454 61.820 62.300 -0.044 0.000 0.881 300 V CB 1.707 33.479 31.823 -0.085 0.000 0.982 300 V HN 0.661 nan 8.190 nan 0.000 0.451 301 I N 5.349 125.882 120.570 -0.062 0.000 2.294 301 I HA 0.135 4.305 4.170 0.000 0.000 0.295 301 I C 0.075 176.138 176.117 -0.089 0.000 1.098 301 I CA -0.214 61.045 61.300 -0.067 0.000 1.277 301 I CB 1.147 39.078 38.000 -0.116 0.000 1.434 301 I HN 0.328 nan 8.210 nan 0.000 0.498 302 V N 6.702 126.584 119.914 -0.053 0.000 2.287 302 V HA -0.059 4.061 4.120 0.000 0.000 0.246 302 V C 1.397 177.490 176.094 -0.002 0.000 1.165 302 V CA -0.312 61.947 62.300 -0.069 0.000 1.088 302 V CB -0.214 31.608 31.823 -0.002 0.000 1.242 302 V HN 1.034 nan 8.190 nan 0.000 0.497 303 C N 1.736 121.026 119.300 -0.015 0.000 2.419 303 C HA 0.325 4.785 4.460 0.000 0.000 0.283 303 C C 1.781 176.856 174.990 0.140 0.000 1.373 303 C CA 0.106 59.180 59.018 0.093 0.000 1.781 303 C CB -1.693 26.095 27.740 0.080 0.000 1.886 303 C HN 1.190 nan 8.230 nan 0.000 0.520 304 G N 0.534 109.378 108.800 0.074 0.000 2.596 304 G HA2 0.381 4.341 3.960 0.000 0.000 0.258 304 G HA3 0.381 4.341 3.960 0.000 0.000 0.258 304 G C 0.343 175.278 174.900 0.058 0.000 1.207 304 G CA 0.487 45.630 45.100 0.072 0.000 0.954 304 G HN 2.730 nan 8.290 nan 0.000 0.551 305 G N -2.467 106.359 108.800 0.043 0.000 2.885 305 G HA2 0.476 4.436 3.960 0.000 0.000 0.685 305 G HA3 0.476 4.436 3.960 0.000 0.000 0.685 305 G C 0.562 175.473 174.900 0.018 0.000 1.216 305 G CA 0.936 46.053 45.100 0.028 0.000 0.790 305 G HN 2.316 nan 8.290 nan 0.000 0.631 306 S N -0.033 115.670 115.700 0.006 0.000 2.502 306 S HA 0.150 4.620 4.470 0.000 0.000 0.215 306 S C 0.921 175.527 174.600 0.010 0.000 1.009 306 S CA 0.736 58.938 58.200 0.003 0.000 0.908 306 S CB 0.340 63.534 63.200 -0.010 0.000 0.801 306 S HN 0.920 nan 8.310 nan 0.000 0.505 307 N N 1.587 120.294 118.700 0.013 0.000 3.050 307 N HA 0.477 5.217 4.740 0.000 0.000 0.289 307 N C -0.977 174.545 175.510 0.019 0.000 1.209 307 N CA -0.267 52.792 53.050 0.016 0.000 1.154 307 N CB -0.492 38.005 38.487 0.017 0.000 1.444 307 N HN 0.518 nan 8.380 nan 0.000 0.529 308 I N 0.325 120.907 120.570 0.019 0.000 2.947 308 I HA 0.563 4.733 4.170 0.000 0.000 0.301 308 I C -1.468 174.661 176.117 0.019 0.000 1.453 308 I CA -0.169 61.144 61.300 0.021 0.000 0.984 308 I CB 1.581 39.598 38.000 0.028 0.000 1.333 308 I HN 0.326 nan 8.210 nan 0.000 0.475 309 S N 4.627 120.338 115.700 0.018 0.000 2.636 309 S HA 0.443 4.913 4.470 0.000 0.000 0.266 309 S C -0.113 174.495 174.600 0.014 0.000 1.147 309 S CA -0.747 57.462 58.200 0.015 0.000 0.815 309 S CB 0.690 63.897 63.200 0.013 0.000 1.119 309 S HN 0.624 nan 8.310 nan 0.000 0.470 310 L N 1.472 122.702 121.223 0.011 0.000 2.012 310 L HA 0.087 4.427 4.340 0.000 0.000 0.210 310 L C 3.020 179.895 176.870 0.008 0.000 1.073 310 L CA 2.807 57.653 54.840 0.008 0.000 0.748 310 L CB -1.761 40.301 42.059 0.006 0.000 0.891 310 L HN 0.997 nan 8.230 nan 0.000 0.431 311 A N -1.107 121.717 122.820 0.008 0.000 1.841 311 A HA -0.285 4.035 4.320 0.000 0.000 0.216 311 A C 2.137 179.726 177.584 0.008 0.000 1.199 311 A CA 1.842 53.883 52.037 0.007 0.000 0.621 311 A CB -0.683 18.322 19.000 0.008 0.000 0.835 311 A HN 0.562 nan 8.150 nan 0.000 0.445 312 Q N -0.561 119.245 119.800 0.010 0.000 2.197 312 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 312 Q C 2.106 178.113 176.000 0.011 0.000 0.984 312 Q CA 1.342 57.152 55.803 0.011 0.000 0.869 312 Q CB -0.420 28.326 28.738 0.014 0.000 0.906 312 Q HN 0.692 nan 8.270 nan 0.000 0.426 313 L N 0.386 121.615 121.223 0.011 0.000 2.012 313 L HA -0.288 4.052 4.340 0.000 0.000 0.210 313 L C 2.343 179.217 176.870 0.006 0.000 1.073 313 L CA 1.454 56.300 54.840 0.010 0.000 0.748 313 L CB -0.101 41.964 42.059 0.009 0.000 0.891 313 L HN 0.286 nan 8.230 nan 0.000 0.431 314 Q N -0.342 119.461 119.800 0.005 0.000 2.050 314 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 314 Q C 2.206 178.209 176.000 0.005 0.000 0.980 314 Q CA 2.050 57.855 55.803 0.004 0.000 0.840 314 Q CB -0.631 28.109 28.738 0.003 0.000 0.898 314 Q HN 0.582 nan 8.270 nan 0.000 0.424 315 A N -0.265 122.559 122.820 0.006 0.000 1.958 315 A HA -0.218 4.102 4.320 0.000 0.000 0.221 315 A C 1.869 179.458 177.584 0.007 0.000 1.178 315 A CA 1.662 53.703 52.037 0.007 0.000 0.642 315 A CB -0.576 18.430 19.000 0.009 0.000 0.816 315 A HN 0.340 nan 8.150 nan 0.000 0.453 316 L N -0.778 120.449 121.223 0.008 0.000 2.102 316 L HA 0.001 4.341 4.340 0.000 0.000 0.202 316 L C 2.314 179.187 176.870 0.006 0.000 1.076 316 L CA 1.811 56.656 54.840 0.008 0.000 0.761 316 L CB -0.573 41.492 42.059 0.009 0.000 0.921 316 L HN 0.270 nan 8.230 nan 0.000 0.444 317 K N -0.443 119.959 120.400 0.004 0.000 2.211 317 K HA -0.149 4.171 4.320 0.000 0.000 0.204 317 K C 1.915 178.516 176.600 0.002 0.000 1.047 317 K CA 1.250 57.538 56.287 0.001 0.000 0.935 317 K CB -0.191 32.308 32.500 -0.001 0.000 0.728 317 K HN 0.345 nan 8.250 nan 0.000 0.452 318 A N 1.255 124.076 122.820 0.003 0.000 1.865 318 A HA -0.174 4.146 4.320 0.000 0.000 0.216 318 A C 2.122 179.708 177.584 0.003 0.000 1.315 318 A CA 0.991 53.030 52.037 0.003 0.000 0.605 318 A CB -0.842 18.160 19.000 0.003 0.000 0.984 318 A HN 0.292 nan 8.150 nan 0.000 0.470 319 Q N -0.865 118.938 119.800 0.005 0.000 2.142 319 Q HA -0.225 4.115 4.340 0.000 0.000 0.213 319 Q C 0.912 176.915 176.000 0.006 0.000 1.004 319 Q CA 1.911 57.717 55.803 0.005 0.000 0.883 319 Q CB -0.424 28.318 28.738 0.007 0.000 0.939 319 Q HN 0.481 nan 8.270 nan 0.000 0.413 320 L N 0.000 121.227 121.223 0.007 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.845 54.840 0.009 0.000 0.813 320 L CB 0.000 42.066 42.059 0.012 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502