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 3pol_1_A DATA FIRST_RESID -8 DATA SEQUENCE GHIDDDDKHM KHIVIPARFS SSRLPGKPLL LIHDRPMILR VVDQAKKVEG DATA SEQUENCE FDDLCVATDD ERIAEICRAE GVDVVLTSAD HPSGTDRLSE VARIKGWDAD DATA SEQUENCE DIIVNVQGDE PLLPAQLVQQ VAKLLVDKPN CSMSTLCEPI HALDEFQRDS DATA SEQUENCE IVKVVMSKQN EALYFSRATI PYDRDGAKRD EPTLHTQAFR HLGLYAYRVS DATA SEQUENCE LLQEYVTWEM GKLEKLESLE QLRVLENGHR IAIAVAEANL PPGVDTQADL DATA SEQUENCE DRLNNMPVES FE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -8 G C 0.000 174.948 174.900 0.080 0.000 0.946 -8 G CA 0.000 45.138 45.100 0.063 0.000 0.502 -7 H N 0.571 119.656 119.070 0.025 0.000 2.491 -7 H HA 0.064 4.620 4.556 0.000 0.000 0.290 -7 H C 0.540 175.890 175.328 0.035 0.000 1.050 -7 H CA 1.729 57.795 56.048 0.030 0.000 1.309 -7 H CB 0.090 29.873 29.762 0.034 0.000 1.392 -7 H HN 0.413 nan 8.280 nan 0.000 0.554 -6 I N -2.049 118.584 120.570 0.104 0.000 2.769 -6 I HA 0.226 4.396 4.170 0.000 0.000 0.298 -6 I C 0.111 176.248 176.117 0.034 0.000 1.128 -6 I CA -0.837 60.497 61.300 0.056 0.000 1.031 -6 I CB 1.939 39.993 38.000 0.091 0.000 1.235 -6 I HN -0.240 nan 8.210 nan 0.000 0.423 -5 D N 1.419 121.825 120.400 0.010 0.000 2.162 -5 D HA -0.030 4.611 4.640 0.000 0.000 0.205 -5 D C -0.009 176.289 176.300 -0.003 0.000 0.964 -5 D CA 1.609 55.610 54.000 0.003 0.000 0.847 -5 D CB 0.503 41.300 40.800 -0.006 0.000 0.988 -5 D HN 0.625 nan 8.370 nan 0.000 0.480 -4 D N 1.231 121.620 120.400 -0.018 0.000 2.460 -4 D HA 0.015 4.655 4.640 0.000 0.000 0.232 -4 D C 0.161 176.426 176.300 -0.059 0.000 1.079 -4 D CA -0.357 53.618 54.000 -0.041 0.000 0.864 -4 D CB 0.893 41.656 40.800 -0.061 0.000 1.048 -4 D HN -0.064 nan 8.370 nan 0.000 0.523 -3 D N 1.740 122.124 120.400 -0.027 0.000 2.378 -3 D HA -0.137 4.503 4.640 0.000 0.000 0.227 -3 D C 0.851 177.112 176.300 -0.065 0.000 1.012 -3 D CA 0.156 54.157 54.000 0.002 0.000 0.905 -3 D CB 0.307 41.140 40.800 0.054 0.000 0.895 -3 D HN 0.322 nan 8.370 nan 0.000 0.532 -2 D N -0.170 120.129 120.400 -0.168 0.000 2.355 -2 D HA 0.025 4.665 4.640 0.000 0.000 0.206 -2 D C -0.063 175.873 176.300 -0.606 0.000 1.010 -2 D CA 0.215 54.062 54.000 -0.255 0.000 0.875 -2 D CB 0.262 40.999 40.800 -0.106 0.000 0.966 -2 D HN 0.020 nan 8.370 nan 0.000 0.512 -1 K N 0.719 120.818 120.400 -0.503 0.000 2.234 -1 K HA 0.279 4.599 4.320 0.000 0.000 0.282 -1 K C -0.582 175.682 176.600 -0.561 0.000 1.039 -1 K CA -0.379 55.645 56.287 -0.437 0.000 0.928 -1 K CB 1.063 33.442 32.500 -0.203 0.000 1.039 -1 K HN 0.217 nan 8.250 nan 0.000 0.470 0 H N 2.224 121.260 119.070 -0.057 0.000 2.690 0 H HA 0.322 4.879 4.556 0.000 0.000 0.368 0 H C -0.331 174.911 175.328 -0.143 0.000 1.150 0 H CA -0.762 55.243 56.048 -0.071 0.000 1.174 0 H CB 1.473 31.197 29.762 -0.063 0.000 1.684 0 H HN 0.361 nan 8.280 nan 0.000 0.538 1 M N 1.571 121.135 119.600 -0.061 0.000 2.409 1 M HA 0.347 4.827 4.480 0.000 0.000 0.329 1 M C -0.134 175.853 176.300 -0.523 0.000 1.180 1 M CA -0.338 54.775 55.300 -0.311 0.000 1.053 1 M CB 1.325 33.711 32.600 -0.357 0.000 1.586 1 M HN 0.256 nan 8.290 nan 0.000 0.461 2 K N 2.429 122.419 120.400 -0.682 0.000 2.323 2 K HA 0.491 4.811 4.320 0.000 0.000 0.259 2 K C -1.329 174.935 176.600 -0.559 0.000 0.947 2 K CA -0.760 55.133 56.287 -0.656 0.000 0.819 2 K CB 1.622 33.581 32.500 -0.902 0.000 1.109 2 K HN 0.665 nan 8.250 nan 0.000 0.429 3 H N 2.275 121.324 119.070 -0.035 0.000 2.572 3 H HA 0.411 4.968 4.556 0.000 0.000 0.359 3 H C -0.346 175.067 175.328 0.143 0.000 1.134 3 H CA -0.796 55.220 56.048 -0.054 0.000 1.187 3 H CB 1.984 31.323 29.762 -0.705 0.000 1.597 3 H HN 0.365 nan 8.280 nan 0.000 0.524 4 I N 2.461 123.137 120.570 0.177 0.000 2.359 4 I HA 0.184 4.354 4.170 0.000 0.000 0.294 4 I C -0.210 175.984 176.117 0.128 0.000 0.987 4 I CA -0.727 60.587 61.300 0.023 0.000 1.225 4 I CB 1.493 39.386 38.000 -0.178 0.000 1.366 4 I HN 0.118 nan 8.210 nan 0.000 0.466 5 V N 7.797 127.793 119.914 0.138 0.000 2.444 5 V HA 0.409 4.529 4.120 0.000 0.000 0.294 5 V C -0.083 176.066 176.094 0.093 0.000 1.022 5 V CA -0.450 61.944 62.300 0.157 0.000 0.850 5 V CB 1.871 33.816 31.823 0.203 0.000 0.992 5 V HN 0.462 nan 8.190 nan 0.000 0.426 6 I N 7.551 128.160 120.570 0.064 0.000 2.337 6 I HA 0.335 4.505 4.170 0.000 0.000 0.285 6 I C -2.427 173.704 176.117 0.023 0.000 1.041 6 I CA -1.888 59.433 61.300 0.034 0.000 1.199 6 I CB 1.690 39.698 38.000 0.014 0.000 1.370 6 I HN 0.397 nan 8.210 nan 0.000 0.470 7 P HA 0.282 nan 4.420 nan 0.000 0.276 7 P C -0.866 176.411 177.300 -0.038 0.000 1.235 7 P CA -0.224 62.883 63.100 0.010 0.000 0.772 7 P CB 1.208 32.938 31.700 0.051 0.000 0.871 8 A N 3.950 126.720 122.820 -0.083 0.000 2.429 8 A HA 0.754 5.074 4.320 0.000 0.000 0.289 8 A C -0.520 176.934 177.584 -0.216 0.000 1.043 8 A CA -0.554 51.398 52.037 -0.142 0.000 0.722 8 A CB 1.325 20.241 19.000 -0.140 0.000 1.243 8 A HN 0.491 nan 8.150 nan 0.000 0.415 9 R N 0.464 120.806 120.500 -0.263 0.000 2.752 9 R HA 0.470 4.811 4.340 0.000 0.000 0.271 9 R C -1.517 174.581 176.300 -0.336 0.000 1.026 9 R CA -0.787 55.125 56.100 -0.313 0.000 0.901 9 R CB 1.153 31.320 30.300 -0.221 0.000 1.243 9 R HN 0.538 nan 8.270 nan 0.000 0.463 10 F N 1.546 121.464 119.950 -0.053 0.000 2.626 10 F HA 0.106 4.633 4.527 0.000 0.000 0.353 10 F C 1.368 177.141 175.800 -0.046 0.000 1.230 10 F CA -0.140 57.836 58.000 -0.040 0.000 1.298 10 F CB 0.313 39.294 39.000 -0.032 0.000 1.670 10 F HN 0.508 nan 8.300 nan 0.000 0.633 11 S N -1.725 114.008 115.700 0.055 0.000 2.486 11 S HA 0.038 4.508 4.470 0.000 0.000 0.220 11 S C 0.933 175.552 174.600 0.032 0.000 1.011 11 S CA -0.113 58.094 58.200 0.013 0.000 0.921 11 S CB 0.150 63.320 63.200 -0.049 0.000 0.785 11 S HN 0.305 nan 8.310 nan 0.000 0.517 12 S N 1.469 117.199 115.700 0.049 0.000 2.474 12 S HA 0.456 4.926 4.470 0.000 0.000 0.320 12 S C 0.756 175.385 174.600 0.048 0.000 1.067 12 S CA -0.520 57.704 58.200 0.041 0.000 1.127 12 S CB 1.009 64.229 63.200 0.033 0.000 0.971 12 S HN 0.316 nan 8.310 nan 0.000 0.472 13 S N 4.287 120.008 115.700 0.035 0.000 2.447 13 S HA -0.093 4.377 4.470 0.000 0.000 0.233 13 S C 1.999 176.610 174.600 0.017 0.000 1.006 13 S CA 1.209 59.423 58.200 0.024 0.000 0.957 13 S CB -0.203 63.006 63.200 0.016 0.000 0.773 13 S HN 0.870 nan 8.310 nan 0.000 0.507 14 R N -0.059 120.452 120.500 0.019 0.000 2.276 14 R HA 0.163 4.503 4.340 0.000 0.000 0.203 14 R C 0.141 176.451 176.300 0.016 0.000 1.017 14 R CA 0.338 56.447 56.100 0.014 0.000 1.010 14 R CB -0.265 30.043 30.300 0.014 0.000 0.900 14 R HN 0.382 nan 8.270 nan 0.000 0.469 15 L N 2.506 123.744 121.223 0.024 0.000 2.457 15 L HA 0.509 4.849 4.340 0.000 0.000 0.252 15 L C -2.772 174.123 176.870 0.042 0.000 1.132 15 L CA -2.966 51.891 54.840 0.028 0.000 0.938 15 L CB 1.552 43.629 42.059 0.029 0.000 1.246 15 L HN -0.095 nan 8.230 nan 0.000 0.476 16 P HA 0.311 nan 4.420 nan 0.000 0.267 16 P C 0.813 178.138 177.300 0.042 0.000 1.205 16 P CA 0.602 63.711 63.100 0.015 0.000 0.765 16 P CB 0.755 32.444 31.700 -0.019 0.000 0.828 17 G N 2.523 111.377 108.800 0.090 0.000 2.148 17 G HA2 -0.368 3.592 3.960 0.000 0.000 0.254 17 G HA3 -0.368 3.592 3.960 0.000 0.000 0.254 17 G C 1.142 176.221 174.900 0.298 0.000 0.981 17 G CA 0.623 45.854 45.100 0.218 0.000 0.670 17 G HN 0.646 nan 8.290 nan 0.000 0.528 18 K N 1.029 121.556 120.400 0.212 0.000 2.037 18 K HA -0.239 4.081 4.320 0.000 0.000 0.229 18 K C 0.345 176.970 176.600 0.042 0.000 1.040 18 K CA 2.686 59.031 56.287 0.096 0.000 0.981 18 K CB -0.580 31.958 32.500 0.062 0.000 0.749 18 K HN 0.439 nan 8.250 nan 0.000 0.451 19 P HA -0.144 nan 4.420 nan 0.000 0.221 19 P C 0.999 178.279 177.300 -0.032 0.000 1.145 19 P CA 1.446 64.498 63.100 -0.081 0.000 0.795 19 P CB -0.052 31.512 31.700 -0.226 0.000 0.775 20 L N -1.762 119.486 121.223 0.041 0.000 2.529 20 L HA 0.143 4.483 4.340 0.000 0.000 0.223 20 L C 1.324 178.213 176.870 0.031 0.000 1.113 20 L CA -0.236 54.636 54.840 0.052 0.000 0.861 20 L CB -0.457 41.676 42.059 0.124 0.000 1.012 20 L HN -0.114 nan 8.230 nan 0.000 0.461 21 L N 1.509 122.749 121.223 0.027 0.000 2.483 21 L HA 0.075 4.415 4.340 0.000 0.000 0.276 21 L C 0.040 176.891 176.870 -0.031 0.000 1.213 21 L CA -0.051 54.790 54.840 0.002 0.000 0.843 21 L CB 0.416 42.477 42.059 0.004 0.000 1.107 21 L HN 0.079 nan 8.230 nan 0.000 0.487 22 L N 4.402 125.598 121.223 -0.046 0.000 2.305 22 L HA 0.372 4.712 4.340 0.000 0.000 0.281 22 L C -0.152 176.644 176.870 -0.123 0.000 1.085 22 L CA -0.090 54.707 54.840 -0.073 0.000 0.813 22 L CB 0.879 42.903 42.059 -0.059 0.000 1.157 22 L HN 0.469 nan 8.230 nan 0.000 0.436 23 I N 3.725 124.193 120.570 -0.169 0.000 2.390 23 I HA 0.224 4.394 4.170 0.000 0.000 0.283 23 I C -0.112 175.867 176.117 -0.229 0.000 1.016 23 I CA -0.578 60.551 61.300 -0.284 0.000 1.151 23 I CB 0.538 38.283 38.000 -0.424 0.000 1.293 23 I HN 0.635 nan 8.210 nan 0.000 0.458 24 H N 4.115 123.067 119.070 -0.197 0.000 2.692 24 H HA -0.201 4.355 4.556 0.001 0.000 0.316 24 H C 0.385 175.653 175.328 -0.100 0.000 1.176 24 H CA 1.029 56.999 56.048 -0.130 0.000 1.142 24 H CB -0.907 28.774 29.762 -0.135 0.000 1.475 24 H HN 0.889 nan 8.280 nan 0.000 0.423 25 D N -0.884 119.502 120.400 -0.023 0.000 3.041 25 D HA -0.182 4.459 4.640 0.000 0.000 0.220 25 D C 0.378 176.663 176.300 -0.024 0.000 1.157 25 D CA 1.606 55.596 54.000 -0.017 0.000 0.876 25 D CB -0.264 40.540 40.800 0.006 0.000 1.107 25 D HN 0.763 nan 8.370 nan 0.000 0.422 26 R N -0.243 120.229 120.500 -0.047 0.000 2.574 26 R HA 0.546 4.886 4.340 0.000 0.000 0.288 26 R C -2.819 173.444 176.300 -0.062 0.000 1.004 26 R CA -1.956 54.117 56.100 -0.046 0.000 0.895 26 R CB 1.689 31.963 30.300 -0.043 0.000 1.191 26 R HN -0.195 nan 8.270 nan 0.000 0.444 27 P HA -0.046 nan 4.420 nan 0.000 0.266 27 P C 0.448 177.719 177.300 -0.050 0.000 1.195 27 P CA 0.119 63.197 63.100 -0.038 0.000 0.768 27 P CB 0.581 32.270 31.700 -0.018 0.000 0.838 28 M N 4.093 123.662 119.600 -0.051 0.000 2.073 28 M HA -0.223 4.257 4.480 0.000 0.000 0.258 28 M C 1.694 177.976 176.300 -0.029 0.000 1.070 28 M CA 2.125 57.396 55.300 -0.047 0.000 1.103 28 M CB -0.673 31.906 32.600 -0.034 0.000 1.321 28 M HN 0.264 nan 8.290 nan 0.000 0.405 29 I N 0.683 121.232 120.570 -0.035 0.000 2.248 29 I HA -0.289 3.881 4.170 0.000 0.000 0.248 29 I C 1.895 178.000 176.117 -0.019 0.000 1.107 29 I CA 1.750 63.029 61.300 -0.035 0.000 1.373 29 I CB -0.401 37.564 38.000 -0.058 0.000 1.055 29 I HN 0.417 nan 8.210 nan 0.000 0.418 30 L N -0.308 120.904 121.223 -0.019 0.000 2.141 30 L HA -0.159 4.181 4.340 0.000 0.000 0.209 30 L C 2.676 179.547 176.870 0.001 0.000 1.094 30 L CA 1.106 55.940 54.840 -0.009 0.000 0.763 30 L CB -0.690 41.362 42.059 -0.011 0.000 0.908 30 L HN 0.188 nan 8.230 nan 0.000 0.437 31 R N -0.488 120.010 120.500 -0.003 0.000 2.092 31 R HA -0.087 4.253 4.340 0.000 0.000 0.231 31 R C 2.239 178.573 176.300 0.056 0.000 1.119 31 R CA 1.005 57.123 56.100 0.029 0.000 0.970 31 R CB -0.346 29.954 30.300 0.000 0.000 0.864 31 R HN 0.214 nan 8.270 nan 0.000 0.440 32 V N 0.544 120.479 119.914 0.035 0.000 2.358 32 V HA -0.193 3.927 4.120 0.000 0.000 0.246 32 V C 2.380 178.482 176.094 0.014 0.000 1.047 32 V CA 1.435 63.753 62.300 0.030 0.000 1.035 32 V CB -0.315 31.516 31.823 0.013 0.000 0.658 32 V HN 0.092 nan 8.190 nan 0.000 0.452 33 V N 0.340 120.259 119.914 0.008 0.000 2.343 33 V HA -0.259 3.861 4.120 0.000 0.000 0.247 33 V C 2.316 178.415 176.094 0.008 0.000 1.051 33 V CA 2.197 64.500 62.300 0.005 0.000 1.036 33 V CB -0.718 31.109 31.823 0.005 0.000 0.654 33 V HN 0.563 nan 8.190 nan 0.000 0.451 34 D N -0.547 119.865 120.400 0.019 0.000 2.158 34 D HA -0.181 4.459 4.640 0.000 0.000 0.197 34 D C 2.320 178.633 176.300 0.022 0.000 0.995 34 D CA 1.087 55.102 54.000 0.025 0.000 0.846 34 D CB -0.226 40.599 40.800 0.041 0.000 0.941 34 D HN 0.401 nan 8.370 nan 0.000 0.456 35 Q N 0.059 119.874 119.800 0.025 0.000 2.123 35 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 35 Q C 2.193 178.179 176.000 -0.023 0.000 0.966 35 Q CA 0.975 56.783 55.803 0.009 0.000 0.845 35 Q CB -0.264 28.484 28.738 0.015 0.000 0.907 35 Q HN 0.267 nan 8.270 nan 0.000 0.439 36 A N 1.245 124.045 122.820 -0.033 0.000 1.969 36 A HA -0.149 4.171 4.320 0.000 0.000 0.218 36 A C 1.972 179.517 177.584 -0.065 0.000 1.169 36 A CA 1.205 53.198 52.037 -0.074 0.000 0.635 36 A CB -0.233 18.727 19.000 -0.067 0.000 0.810 36 A HN 0.217 nan 8.150 nan 0.000 0.445 37 K N -0.112 120.273 120.400 -0.026 0.000 2.362 37 K HA -0.046 4.274 4.320 0.000 0.000 0.200 37 K C 1.324 177.920 176.600 -0.006 0.000 1.046 37 K CA 1.018 57.299 56.287 -0.009 0.000 0.952 37 K CB -0.040 32.464 32.500 0.006 0.000 0.753 37 K HN 0.430 nan 8.250 nan 0.000 0.466 38 K N 0.711 121.103 120.400 -0.013 0.000 2.487 38 K HA 0.050 4.370 4.320 0.000 0.000 0.192 38 K C 0.031 176.627 176.600 -0.008 0.000 1.027 38 K CA 0.143 56.426 56.287 -0.006 0.000 1.054 38 K CB 0.435 32.931 32.500 -0.007 0.000 0.824 38 K HN -0.108 nan 8.250 nan 0.000 0.510 39 V N 3.149 123.045 119.914 -0.030 0.000 2.455 39 V HA 0.022 4.142 4.120 0.000 0.000 0.273 39 V C 0.438 176.571 176.094 0.065 0.000 1.045 39 V CA -0.089 62.199 62.300 -0.021 0.000 0.976 39 V CB 0.802 32.519 31.823 -0.178 0.000 0.993 39 V HN 0.136 nan 8.190 nan 0.000 0.475 40 E N 2.913 123.173 120.200 0.100 0.000 2.283 40 E HA 0.480 4.830 4.350 0.000 0.000 0.271 40 E C 1.159 177.865 176.600 0.177 0.000 1.031 40 E CA 0.563 57.029 56.400 0.109 0.000 0.868 40 E CB 1.559 31.296 29.700 0.061 0.000 1.094 40 E HN 0.915 nan 8.360 nan 0.000 0.401 41 G N 1.567 110.432 108.800 0.108 0.000 2.176 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 41 G C 0.001 174.861 174.900 -0.067 0.000 0.979 41 G CA -0.023 45.088 45.100 0.019 0.000 0.641 41 G HN 0.361 nan 8.290 nan 0.000 0.530 42 F N 0.401 120.314 119.950 -0.061 0.000 2.399 42 F HA 0.538 5.064 4.527 -0.000 0.000 0.328 42 F C 1.343 177.083 175.800 -0.100 0.000 1.084 42 F CA -0.230 57.712 58.000 -0.097 0.000 1.053 42 F CB 1.391 40.345 39.000 -0.076 0.000 1.209 42 F HN -0.024 nan 8.300 nan 0.000 0.502 43 D N -0.517 119.872 120.400 -0.019 0.000 2.240 43 D HA 0.042 4.682 4.640 0.000 0.000 0.206 43 D C -0.772 175.559 176.300 0.052 0.000 0.963 43 D CA 0.957 54.932 54.000 -0.042 0.000 0.863 43 D CB 0.186 40.885 40.800 -0.169 0.000 0.973 43 D HN 0.577 nan 8.370 nan 0.000 0.501 44 D N -0.901 119.562 120.400 0.105 0.000 2.692 44 D HA 0.368 5.008 4.640 0.000 0.000 0.290 44 D C -1.385 175.022 176.300 0.178 0.000 1.281 44 D CA -0.859 53.241 54.000 0.167 0.000 0.804 44 D CB 1.268 42.213 40.800 0.243 0.000 1.331 44 D HN -0.007 nan 8.370 nan 0.000 0.432 45 L N -0.371 120.947 121.223 0.158 0.000 2.422 45 L HA 0.832 5.172 4.340 0.000 0.000 0.264 45 L C -1.555 175.400 176.870 0.141 0.000 0.984 45 L CA -0.594 54.320 54.840 0.123 0.000 0.819 45 L CB 1.505 43.597 42.059 0.055 0.000 1.330 45 L HN 1.122 nan 8.230 nan 0.000 0.410 46 C N 2.007 121.393 119.300 0.143 0.000 3.239 46 C HA 0.818 5.278 4.460 0.000 0.000 0.317 46 C C -0.913 174.124 174.990 0.078 0.000 1.310 46 C CA -0.742 58.347 59.018 0.118 0.000 1.371 46 C CB 1.077 28.910 27.740 0.155 0.000 1.714 46 C HN 0.599 nan 8.230 nan 0.000 0.473 47 V N 2.008 121.947 119.914 0.043 0.000 2.459 47 V HA 0.763 4.883 4.120 0.000 0.000 0.295 47 V C 0.574 176.671 176.094 0.006 0.000 1.029 47 V CA 0.111 62.421 62.300 0.017 0.000 0.874 47 V CB 1.507 33.327 31.823 -0.005 0.000 0.985 47 V HN 1.381 nan 8.190 nan 0.000 0.438 48 A N 3.457 126.278 122.820 0.002 0.000 2.273 48 A HA 0.808 5.128 4.320 0.000 0.000 0.315 48 A C -0.168 177.399 177.584 -0.028 0.000 1.256 48 A CA -0.375 51.657 52.037 -0.008 0.000 0.851 48 A CB 1.319 20.326 19.000 0.011 0.000 1.172 48 A HN 0.771 nan 8.150 nan 0.000 0.508 49 T N 0.327 114.858 114.554 -0.039 0.000 2.868 49 T HA 0.480 4.830 4.350 0.000 0.000 0.306 49 T C -0.534 174.141 174.700 -0.041 0.000 1.224 49 T CA 0.045 62.107 62.100 -0.064 0.000 1.012 49 T CB 1.446 70.257 68.868 -0.095 0.000 1.221 49 T HN 0.664 nan 8.240 nan 0.000 0.499 50 D N 0.714 121.089 120.400 -0.043 0.000 2.398 50 D HA 0.220 4.860 4.640 0.000 0.000 0.210 50 D C -0.067 176.240 176.300 0.011 0.000 1.094 50 D CA -0.085 53.908 54.000 -0.011 0.000 0.839 50 D CB 0.397 41.195 40.800 -0.003 0.000 0.963 50 D HN 0.313 nan 8.370 nan 0.000 0.506 51 D N 0.672 121.074 120.400 0.004 0.000 2.391 51 D HA 0.101 4.741 4.640 0.000 0.000 0.245 51 D C 0.781 177.111 176.300 0.050 0.000 1.069 51 D CA -0.301 53.740 54.000 0.069 0.000 0.831 51 D CB 1.905 42.814 40.800 0.183 0.000 1.204 51 D HN -0.217 nan 8.370 nan 0.000 0.503 52 E N 2.389 122.625 120.200 0.059 0.000 2.204 52 E HA -0.133 4.218 4.350 0.000 0.000 0.195 52 E C 1.589 178.223 176.600 0.056 0.000 0.990 52 E CA 0.755 57.180 56.400 0.042 0.000 0.821 52 E CB 0.274 29.994 29.700 0.034 0.000 0.750 52 E HN 0.484 nan 8.360 nan 0.000 0.477 53 R N 0.116 120.680 120.500 0.108 0.000 2.092 53 R HA -0.014 4.326 4.340 0.000 0.000 0.231 53 R C 2.455 178.812 176.300 0.096 0.000 1.119 53 R CA 0.951 57.130 56.100 0.131 0.000 0.970 53 R CB -0.184 30.247 30.300 0.219 0.000 0.864 53 R HN 0.191 nan 8.270 nan 0.000 0.440 54 I N 0.237 120.832 120.570 0.041 0.000 2.406 54 I HA -0.122 4.048 4.170 0.000 0.000 0.249 54 I C 2.533 178.631 176.117 -0.032 0.000 1.122 54 I CA 0.775 62.042 61.300 -0.056 0.000 1.431 54 I CB -0.343 37.536 38.000 -0.201 0.000 1.087 54 I HN 0.144 nan 8.210 nan 0.000 0.424 55 A N 0.760 123.569 122.820 -0.018 0.000 1.902 55 A HA -0.213 4.108 4.320 0.000 0.000 0.217 55 A C 2.181 179.764 177.584 -0.001 0.000 1.181 55 A CA 1.574 53.604 52.037 -0.012 0.000 0.623 55 A CB -0.541 18.454 19.000 -0.008 0.000 0.818 55 A HN 0.405 nan 8.150 nan 0.000 0.443 56 E N -0.068 120.137 120.200 0.009 0.000 2.049 56 E HA -0.228 4.122 4.350 0.000 0.000 0.198 56 E C 1.992 178.597 176.600 0.009 0.000 1.007 56 E CA 1.730 58.137 56.400 0.011 0.000 0.809 56 E CB -0.512 29.199 29.700 0.019 0.000 0.749 56 E HN 0.887 nan 8.360 nan 0.000 0.450 57 I N -1.110 119.466 120.570 0.009 0.000 2.454 57 I HA -0.202 3.968 4.170 0.000 0.000 0.254 57 I C 2.148 178.265 176.117 0.001 0.000 1.156 57 I CA 0.936 62.240 61.300 0.006 0.000 1.433 57 I CB -0.422 37.582 38.000 0.007 0.000 1.082 57 I HN 0.092 nan 8.210 nan 0.000 0.432 58 C N 1.269 120.567 119.300 -0.004 0.000 2.466 58 C HA 0.024 4.485 4.460 0.000 0.000 0.278 58 C C 2.958 177.950 174.990 0.003 0.000 1.288 58 C CA 0.590 59.606 59.018 -0.003 0.000 1.722 58 C CB -1.134 26.600 27.740 -0.009 0.000 2.017 58 C HN 0.506 nan 8.230 nan 0.000 0.488 59 R N 1.278 121.781 120.500 0.004 0.000 2.096 59 R HA -0.085 4.255 4.340 0.000 0.000 0.235 59 R C 2.334 178.639 176.300 0.008 0.000 1.127 59 R CA 1.479 57.583 56.100 0.007 0.000 0.968 59 R CB -0.470 29.834 30.300 0.006 0.000 0.861 59 R HN 0.524 nan 8.270 nan 0.000 0.440 60 A N 1.179 124.003 122.820 0.007 0.000 2.076 60 A HA -0.162 4.158 4.320 0.000 0.000 0.220 60 A C 1.510 179.099 177.584 0.008 0.000 1.160 60 A CA 1.315 53.356 52.037 0.007 0.000 0.653 60 A CB -0.121 18.883 19.000 0.006 0.000 0.801 60 A HN 0.222 nan 8.150 nan 0.000 0.455 61 E N -1.418 118.787 120.200 0.008 0.000 2.463 61 E HA 0.232 4.582 4.350 0.000 0.000 0.193 61 E C 0.938 177.545 176.600 0.013 0.000 1.041 61 E CA 0.453 56.859 56.400 0.009 0.000 0.879 61 E CB -0.019 29.686 29.700 0.008 0.000 0.997 61 E HN 0.741 nan 8.360 nan 0.000 0.478 62 G N 1.461 110.269 108.800 0.014 0.000 2.176 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 62 G C 0.303 175.217 174.900 0.022 0.000 1.024 62 G CA 0.378 45.489 45.100 0.018 0.000 0.755 62 G HN 0.146 nan 8.290 nan 0.000 0.507 63 V N 0.290 120.216 119.914 0.020 0.000 2.481 63 V HA 0.493 4.613 4.120 0.000 0.000 0.286 63 V C 0.495 176.606 176.094 0.028 0.000 1.042 63 V CA -0.783 61.532 62.300 0.026 0.000 0.928 63 V CB 1.826 33.660 31.823 0.019 0.000 0.986 63 V HN 0.355 nan 8.190 nan 0.000 0.462 64 D N 3.316 123.741 120.400 0.041 0.000 2.390 64 D HA 0.304 4.944 4.640 0.000 0.000 0.249 64 D C -0.655 175.663 176.300 0.030 0.000 1.144 64 D CA 0.349 54.375 54.000 0.042 0.000 0.880 64 D CB 1.230 42.072 40.800 0.072 0.000 1.182 64 D HN 0.261 nan 8.370 nan 0.000 0.451 65 V N 4.506 124.427 119.914 0.012 0.000 2.531 65 V HA 0.324 4.444 4.120 0.000 0.000 0.301 65 V C -0.215 175.869 176.094 -0.018 0.000 1.034 65 V CA -0.909 61.390 62.300 -0.002 0.000 0.865 65 V CB 1.990 33.809 31.823 -0.007 0.000 0.995 65 V HN 0.380 nan 8.190 nan 0.000 0.424 66 V N 6.254 126.152 119.914 -0.027 0.000 2.347 66 V HA 0.404 4.524 4.120 0.000 0.000 0.280 66 V C 0.003 176.071 176.094 -0.043 0.000 1.021 66 V CA -0.507 61.761 62.300 -0.053 0.000 0.847 66 V CB 1.642 33.414 31.823 -0.085 0.000 0.990 66 V HN 0.650 nan 8.190 nan 0.000 0.444 67 L N 6.178 127.376 121.223 -0.042 0.000 2.363 67 L HA 0.292 4.632 4.340 0.000 0.000 0.286 67 L C 1.045 177.895 176.870 -0.033 0.000 1.106 67 L CA 0.022 54.843 54.840 -0.031 0.000 0.859 67 L CB 0.666 42.710 42.059 -0.025 0.000 1.223 67 L HN 0.843 nan 8.230 nan 0.000 0.446 68 T N -0.441 114.099 114.554 -0.023 0.000 2.824 68 T HA 0.415 4.765 4.350 0.000 0.000 0.277 68 T C 0.497 175.199 174.700 0.003 0.000 0.975 68 T CA -0.809 61.283 62.100 -0.013 0.000 0.966 68 T CB 1.512 70.388 68.868 0.014 0.000 1.054 68 T HN 0.508 nan 8.240 nan 0.000 0.533 69 S N -0.096 115.610 115.700 0.011 0.000 2.632 69 S HA 0.547 5.018 4.470 0.000 0.000 0.267 69 S C 1.454 176.081 174.600 0.046 0.000 1.276 69 S CA -0.538 57.673 58.200 0.018 0.000 0.998 69 S CB 0.720 63.925 63.200 0.007 0.000 0.953 69 S HN 1.123 nan 8.310 nan 0.000 0.547 70 A N 0.296 123.138 122.820 0.038 0.000 2.119 70 A HA 0.109 4.429 4.320 0.000 0.000 0.216 70 A C 0.466 178.093 177.584 0.072 0.000 1.152 70 A CA 0.419 52.484 52.037 0.047 0.000 0.708 70 A CB -0.642 18.377 19.000 0.032 0.000 0.805 70 A HN 0.807 nan 8.150 nan 0.000 0.460 71 D N 1.104 121.539 120.400 0.058 0.000 2.597 71 D HA 0.054 4.694 4.640 0.000 0.000 0.228 71 D C -0.221 176.125 176.300 0.078 0.000 1.120 71 D CA 0.480 54.512 54.000 0.052 0.000 1.083 71 D CB -0.444 40.368 40.800 0.020 0.000 1.116 71 D HN 0.410 nan 8.370 nan 0.000 0.487 72 H N 2.754 121.821 119.070 -0.005 0.000 2.736 72 H HA 0.199 4.755 4.556 0.000 0.000 0.271 72 H C -1.840 173.489 175.328 0.000 0.000 1.184 72 H CA -1.626 54.416 56.048 -0.008 0.000 1.378 72 H CB 1.165 30.920 29.762 -0.011 0.000 1.428 72 H HN 0.098 nan 8.280 nan 0.000 0.500 73 P HA 0.092 nan 4.420 nan 0.000 0.203 73 P C 0.192 177.454 177.300 -0.063 0.000 1.206 73 P CA -0.166 62.945 63.100 0.017 0.000 0.896 73 P CB 0.090 31.794 31.700 0.006 0.000 0.728 74 S N 0.318 115.940 115.700 -0.130 0.000 2.549 74 S HA 0.305 4.775 4.470 0.000 0.000 0.283 74 S C 1.613 176.027 174.600 -0.311 0.000 1.320 74 S CA 0.134 58.253 58.200 -0.136 0.000 1.058 74 S CB 0.717 63.881 63.200 -0.060 0.000 0.882 74 S HN 0.416 nan 8.310 nan 0.000 0.498 75 G N 2.339 111.052 108.800 -0.145 0.000 2.432 75 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 75 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 75 G C 1.287 176.036 174.900 -0.253 0.000 1.135 75 G CA 1.113 46.151 45.100 -0.102 0.000 0.767 75 G HN 0.681 nan 8.290 nan 0.000 0.550 76 T N 1.076 115.418 114.554 -0.354 0.000 2.777 76 T HA -0.069 4.281 4.350 0.000 0.000 0.266 76 T C 1.962 176.341 174.700 -0.535 0.000 1.040 76 T CA 1.361 63.089 62.100 -0.620 0.000 1.141 76 T CB -0.266 67.998 68.868 -1.006 0.000 0.868 76 T HN 0.151 nan 8.240 nan 0.000 0.444 77 D N 0.768 120.953 120.400 -0.359 0.000 2.149 77 D HA -0.093 4.548 4.640 0.000 0.000 0.198 77 D C 2.262 178.403 176.300 -0.265 0.000 0.990 77 D CA 0.647 54.504 54.000 -0.238 0.000 0.839 77 D CB -0.265 40.442 40.800 -0.154 0.000 0.948 77 D HN 0.148 nan 8.370 nan 0.000 0.460 78 R N 0.974 121.270 120.500 -0.339 0.000 2.073 78 R HA -0.085 4.255 4.340 0.000 0.000 0.234 78 R C 2.301 178.506 176.300 -0.158 0.000 1.134 78 R CA 0.827 56.785 56.100 -0.238 0.000 0.952 78 R CB -0.797 29.360 30.300 -0.239 0.000 0.850 78 R HN 0.256 nan 8.270 nan 0.000 0.433 79 L N 0.534 121.634 121.223 -0.204 0.000 2.131 79 L HA -0.122 4.218 4.340 0.000 0.000 0.210 79 L C 2.718 179.479 176.870 -0.182 0.000 1.092 79 L CA 1.388 56.122 54.840 -0.177 0.000 0.759 79 L CB -0.470 41.414 42.059 -0.292 0.000 0.903 79 L HN 0.241 nan 8.230 nan 0.000 0.435 80 S N -0.346 115.210 115.700 -0.240 0.000 2.383 80 S HA -0.227 4.244 4.470 0.000 0.000 0.227 80 S C 1.954 176.464 174.600 -0.150 0.000 1.026 80 S CA 1.481 59.564 58.200 -0.194 0.000 0.981 80 S CB -0.034 63.045 63.200 -0.201 0.000 0.818 80 S HN 0.471 nan 8.310 nan 0.000 0.472 81 E N 0.091 120.205 120.200 -0.144 0.000 2.072 81 E HA -0.104 4.246 4.350 0.000 0.000 0.191 81 E C 1.966 178.473 176.600 -0.156 0.000 0.985 81 E CA 1.396 57.719 56.400 -0.129 0.000 0.801 81 E CB -0.073 29.565 29.700 -0.103 0.000 0.750 81 E HN 0.414 nan 8.360 nan 0.000 0.452 82 V N 1.485 121.306 119.914 -0.154 0.000 2.255 82 V HA -0.305 3.815 4.120 0.000 0.000 0.247 82 V C 2.527 178.393 176.094 -0.379 0.000 1.051 82 V CA 1.982 64.152 62.300 -0.217 0.000 1.018 82 V CB -0.964 30.786 31.823 -0.121 0.000 0.641 82 V HN 0.443 nan 8.190 nan 0.000 0.445 83 A N -0.044 122.632 122.820 -0.241 0.000 1.908 83 A HA -0.275 4.045 4.320 0.000 0.000 0.218 83 A C 2.421 179.839 177.584 -0.276 0.000 1.181 83 A CA 2.186 54.092 52.037 -0.219 0.000 0.627 83 A CB -0.594 18.448 19.000 0.071 0.000 0.818 83 A HN 0.519 nan 8.150 nan 0.000 0.445 84 R N -0.275 120.104 120.500 -0.201 0.000 2.073 84 R HA -0.073 4.267 4.340 0.000 0.000 0.234 84 R C 1.972 178.147 176.300 -0.208 0.000 1.134 84 R CA 1.754 57.753 56.100 -0.169 0.000 0.952 84 R CB -0.404 29.818 30.300 -0.129 0.000 0.850 84 R HN 0.532 nan 8.270 nan 0.000 0.433 85 I N 1.099 121.525 120.570 -0.241 0.000 2.163 85 I HA -0.282 3.888 4.170 0.000 0.000 0.243 85 I C 2.004 177.928 176.117 -0.322 0.000 1.085 85 I CA 1.256 62.414 61.300 -0.238 0.000 1.347 85 I CB -0.190 37.679 38.000 -0.219 0.000 1.044 85 I HN 0.118 nan 8.210 nan 0.000 0.408 86 K N 0.667 120.734 120.400 -0.555 0.000 2.288 86 K HA 0.016 4.337 4.320 0.000 0.000 0.201 86 K C 1.441 177.705 176.600 -0.561 0.000 1.048 86 K CA 1.006 56.825 56.287 -0.781 0.000 0.956 86 K CB -0.508 30.878 32.500 -1.857 0.000 0.746 86 K HN 0.499 nan 8.250 nan 0.000 0.461 87 G N 1.208 109.783 108.800 -0.375 0.000 2.160 87 G HA2 -0.183 3.777 3.960 0.000 0.000 0.251 87 G HA3 -0.183 3.777 3.960 0.000 0.000 0.251 87 G C -0.249 174.665 174.900 0.023 0.000 1.008 87 G CA -0.049 44.971 45.100 -0.133 0.000 0.724 87 G HN 0.103 nan 8.290 nan 0.000 0.514 88 W N 0.778 122.059 121.300 -0.032 0.000 2.170 88 W HA 0.440 5.100 4.660 0.001 0.000 0.342 88 W C 0.787 177.329 176.519 0.039 0.000 1.294 88 W CA -0.561 56.784 57.345 0.000 0.000 1.246 88 W CB 0.027 29.437 29.460 -0.083 0.000 1.156 88 W HN 0.344 nan 8.180 nan 0.000 0.572 89 D N 1.004 121.598 120.400 0.324 0.000 2.400 89 D HA 0.235 4.875 4.640 0.000 0.000 0.238 89 D C 1.280 177.676 176.300 0.160 0.000 1.157 89 D CA 0.522 54.645 54.000 0.206 0.000 0.889 89 D CB 1.130 42.055 40.800 0.208 0.000 1.199 89 D HN 0.325 nan 8.370 nan 0.000 0.436 90 A N 2.970 125.848 122.820 0.097 0.000 1.978 90 A HA -0.184 4.136 4.320 0.000 0.000 0.220 90 A C 1.535 179.140 177.584 0.035 0.000 1.170 90 A CA 1.539 53.611 52.037 0.058 0.000 0.636 90 A CB -0.276 18.743 19.000 0.032 0.000 0.810 90 A HN 0.704 nan 8.150 nan 0.000 0.448 91 D N 0.261 120.676 120.400 0.025 0.000 2.339 91 D HA 0.056 4.696 4.640 0.000 0.000 0.217 91 D C -0.398 175.829 176.300 -0.122 0.000 1.050 91 D CA 0.039 53.960 54.000 -0.131 0.000 0.856 91 D CB -0.100 40.521 40.800 -0.299 0.000 0.922 91 D HN 0.343 nan 8.370 nan 0.000 0.518 92 D N 0.378 120.802 120.400 0.039 0.000 2.361 92 D HA 0.211 4.851 4.640 0.000 0.000 0.239 92 D C 0.573 176.885 176.300 0.021 0.000 1.200 92 D CA 0.139 54.165 54.000 0.043 0.000 0.915 92 D CB 1.400 42.281 40.800 0.134 0.000 1.170 92 D HN 0.005 nan 8.370 nan 0.000 0.444 93 I N 1.032 121.588 120.570 -0.024 0.000 2.530 93 I HA 0.381 4.551 4.170 0.000 0.000 0.297 93 I C -0.230 175.939 176.117 0.087 0.000 1.011 93 I CA -0.701 60.612 61.300 0.021 0.000 1.107 93 I CB 1.571 39.542 38.000 -0.047 0.000 1.285 93 I HN 0.047 nan 8.210 nan 0.000 0.436 94 I N 5.723 126.407 120.570 0.191 0.000 2.465 94 I HA 0.424 4.594 4.170 0.000 0.000 0.291 94 I C -0.880 175.423 176.117 0.310 0.000 1.014 94 I CA -0.835 60.617 61.300 0.255 0.000 1.093 94 I CB 2.224 40.392 38.000 0.280 0.000 1.267 94 I HN 0.134 nan 8.210 nan 0.000 0.431 95 V N 5.680 125.773 119.914 0.298 0.000 2.495 95 V HA 0.318 4.438 4.120 0.000 0.000 0.298 95 V C -0.273 175.931 176.094 0.183 0.000 1.031 95 V CA -0.890 61.552 62.300 0.237 0.000 0.871 95 V CB 1.894 33.836 31.823 0.199 0.000 0.988 95 V HN 0.791 nan 8.190 nan 0.000 0.432 96 N N 4.206 123.036 118.700 0.217 0.000 2.444 96 N HA 0.287 5.027 4.740 0.000 0.000 0.271 96 N C -0.979 174.586 175.510 0.092 0.000 1.069 96 N CA -0.301 52.856 53.050 0.178 0.000 0.965 96 N CB 2.031 40.673 38.487 0.258 0.000 1.092 96 N HN 0.312 nan 8.380 nan 0.000 0.476 97 V N 2.795 122.739 119.914 0.050 0.000 2.305 97 V HA 0.094 4.214 4.120 0.000 0.000 0.275 97 V C -0.065 176.042 176.094 0.021 0.000 1.020 97 V CA -0.835 61.470 62.300 0.009 0.000 0.811 97 V CB 0.935 32.739 31.823 -0.032 0.000 1.031 97 V HN 0.617 nan 8.190 nan 0.000 0.439 98 Q N 2.226 122.043 119.800 0.028 0.000 2.304 98 Q HA 0.044 4.384 4.340 0.000 0.000 0.301 98 Q C 1.559 177.563 176.000 0.008 0.000 1.063 98 Q CA 0.802 56.621 55.803 0.025 0.000 0.947 98 Q CB 0.868 29.622 28.738 0.027 0.000 1.201 98 Q HN 0.850 nan 8.270 nan 0.000 0.389 99 G N 2.273 111.070 108.800 -0.005 0.000 2.535 99 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 99 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 99 G C 0.379 175.268 174.900 -0.018 0.000 1.122 99 G CA 0.766 45.852 45.100 -0.022 0.000 0.769 99 G HN 0.663 nan 8.290 nan 0.000 0.549 100 D N -0.519 119.878 120.400 -0.006 0.000 2.463 100 D HA 0.094 4.734 4.640 0.000 0.000 0.224 100 D C 0.278 176.591 176.300 0.021 0.000 1.174 100 D CA -0.308 53.694 54.000 0.004 0.000 0.829 100 D CB -0.043 40.757 40.800 0.001 0.000 0.993 100 D HN 0.275 nan 8.370 nan 0.000 0.497 101 E N 1.413 121.628 120.200 0.024 0.000 3.303 101 E HA 0.146 4.496 4.350 0.000 0.000 0.215 101 E C -1.896 174.737 176.600 0.054 0.000 1.181 101 E CA -1.569 54.851 56.400 0.033 0.000 0.998 101 E CB 1.524 31.231 29.700 0.012 0.000 1.312 101 E HN 0.084 nan 8.360 nan 0.000 0.412 102 P HA -0.100 nan 4.420 nan 0.000 0.230 102 P C 0.684 178.092 177.300 0.180 0.000 1.158 102 P CA 0.775 63.977 63.100 0.171 0.000 0.769 102 P CB 0.360 32.214 31.700 0.257 0.000 0.807 103 L N -0.839 120.437 121.223 0.087 0.000 2.965 103 L HA 0.223 4.563 4.340 0.000 0.000 0.254 103 L C 0.615 177.468 176.870 -0.028 0.000 1.220 103 L CA -0.839 53.988 54.840 -0.023 0.000 1.023 103 L CB 0.071 42.073 42.059 -0.094 0.000 1.355 103 L HN -0.086 nan 8.230 nan 0.000 0.545 104 L N 3.051 124.269 121.223 -0.009 0.000 2.562 104 L HA 0.236 4.576 4.340 0.000 0.000 0.271 104 L C -2.159 174.691 176.870 -0.032 0.000 1.167 104 L CA -1.145 53.681 54.840 -0.023 0.000 0.917 104 L CB -0.064 41.981 42.059 -0.023 0.000 1.187 104 L HN -0.123 nan 8.230 nan 0.000 0.482 105 P HA 0.141 nan 4.420 nan 0.000 0.271 105 P C 0.166 177.447 177.300 -0.032 0.000 1.220 105 P CA -0.011 63.068 63.100 -0.035 0.000 0.768 105 P CB 1.018 32.699 31.700 -0.031 0.000 0.848 106 A N 4.107 126.909 122.820 -0.030 0.000 1.948 106 A HA -0.273 4.048 4.320 0.000 0.000 0.220 106 A C 2.004 179.583 177.584 -0.010 0.000 1.177 106 A CA 1.978 53.997 52.037 -0.030 0.000 0.636 106 A CB -1.188 17.801 19.000 -0.019 0.000 0.815 106 A HN 0.731 nan 8.150 nan 0.000 0.449 107 Q N -0.402 119.396 119.800 -0.003 0.000 2.291 107 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 107 Q C 1.799 177.805 176.000 0.011 0.000 0.970 107 Q CA 1.428 57.236 55.803 0.009 0.000 0.876 107 Q CB -0.427 28.313 28.738 0.004 0.000 0.935 107 Q HN 0.633 nan 8.270 nan 0.000 0.455 108 L N 0.404 121.625 121.223 -0.002 0.000 2.131 108 L HA -0.074 4.266 4.340 0.000 0.000 0.206 108 L C 2.392 179.265 176.870 0.006 0.000 1.087 108 L CA 0.395 55.233 54.840 -0.004 0.000 0.767 108 L CB -0.216 41.831 42.059 -0.021 0.000 0.917 108 L HN 0.099 nan 8.230 nan 0.000 0.441 109 V N -0.245 119.668 119.914 -0.001 0.000 2.358 109 V HA -0.287 3.833 4.120 0.000 0.000 0.246 109 V C 2.408 178.578 176.094 0.127 0.000 1.047 109 V CA 1.657 63.963 62.300 0.010 0.000 1.035 109 V CB -0.536 31.219 31.823 -0.112 0.000 0.658 109 V HN 0.485 nan 8.190 nan 0.000 0.452 110 Q N -0.429 119.448 119.800 0.129 0.000 2.079 110 Q HA -0.265 4.076 4.340 0.000 0.000 0.200 110 Q C 2.355 178.414 176.000 0.098 0.000 0.974 110 Q CA 1.829 57.734 55.803 0.170 0.000 0.840 110 Q CB -0.218 28.591 28.738 0.119 0.000 0.898 110 Q HN 0.703 nan 8.270 nan 0.000 0.430 111 Q N 0.414 120.250 119.800 0.060 0.000 2.002 111 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 111 Q C 2.171 178.194 176.000 0.038 0.000 0.988 111 Q CA 1.685 57.510 55.803 0.037 0.000 0.843 111 Q CB -0.204 28.546 28.738 0.022 0.000 0.908 111 Q HN 0.296 nan 8.270 nan 0.000 0.420 112 V N 0.550 120.489 119.914 0.042 0.000 2.407 112 V HA -0.235 3.885 4.120 0.000 0.000 0.248 112 V C 2.124 178.250 176.094 0.053 0.000 1.055 112 V CA 2.034 64.356 62.300 0.036 0.000 1.049 112 V CB -0.599 31.235 31.823 0.018 0.000 0.662 112 V HN 0.553 nan 8.190 nan 0.000 0.455 113 A N -0.506 122.371 122.820 0.095 0.000 1.898 113 A HA -0.218 4.102 4.320 0.000 0.000 0.216 113 A C 2.332 179.918 177.584 0.004 0.000 1.181 113 A CA 1.981 54.060 52.037 0.070 0.000 0.620 113 A CB -0.565 18.508 19.000 0.121 0.000 0.819 113 A HN 0.580 nan 8.150 nan 0.000 0.442 114 K N -0.560 119.846 120.400 0.010 0.000 2.097 114 K HA -0.124 4.196 4.320 0.000 0.000 0.205 114 K C 1.902 178.502 176.600 -0.000 0.000 1.050 114 K CA 1.409 57.691 56.287 -0.007 0.000 0.938 114 K CB -0.294 32.207 32.500 0.002 0.000 0.718 114 K HN 0.322 nan 8.250 nan 0.000 0.442 115 L N 1.405 122.634 121.223 0.010 0.000 2.012 115 L HA -0.170 4.170 4.340 0.000 0.000 0.210 115 L C 2.070 178.947 176.870 0.011 0.000 1.073 115 L CA 1.494 56.340 54.840 0.011 0.000 0.748 115 L CB -0.675 41.394 42.059 0.015 0.000 0.891 115 L HN 0.292 nan 8.230 nan 0.000 0.431 116 L N -1.241 119.989 121.223 0.012 0.000 2.056 116 L HA -0.100 4.240 4.340 0.000 0.000 0.207 116 L C 2.375 179.247 176.870 0.003 0.000 1.078 116 L CA 1.744 56.592 54.840 0.013 0.000 0.749 116 L CB -0.699 41.368 42.059 0.015 0.000 0.901 116 L HN 0.129 nan 8.230 nan 0.000 0.433 117 V N -0.034 119.874 119.914 -0.010 0.000 2.332 117 V HA -0.282 3.838 4.120 0.000 0.000 0.248 117 V C 1.975 178.067 176.094 -0.002 0.000 1.055 117 V CA 2.001 64.293 62.300 -0.013 0.000 1.038 117 V CB -0.850 30.957 31.823 -0.027 0.000 0.651 117 V HN 0.436 nan 8.190 nan 0.000 0.450 118 D N -0.459 119.941 120.400 -0.000 0.000 2.347 118 D HA -0.007 4.633 4.640 0.000 0.000 0.215 118 D C 0.900 177.204 176.300 0.007 0.000 0.976 118 D CA 0.703 54.705 54.000 0.003 0.000 0.884 118 D CB -0.024 40.777 40.800 0.001 0.000 0.915 118 D HN 0.324 nan 8.370 nan 0.000 0.526 119 K N 1.000 121.406 120.400 0.010 0.000 2.533 119 K HA 0.218 4.538 4.320 0.000 0.000 0.207 119 K C -2.030 174.582 176.600 0.020 0.000 1.052 119 K CA -1.637 54.659 56.287 0.015 0.000 1.030 119 K CB 1.865 34.376 32.500 0.019 0.000 1.522 119 K HN -0.090 nan 8.250 nan 0.000 0.543 120 P HA -0.155 nan 4.420 nan 0.000 0.221 120 P C 0.723 178.039 177.300 0.027 0.000 1.145 120 P CA 1.108 64.218 63.100 0.018 0.000 0.795 120 P CB 0.214 31.924 31.700 0.017 0.000 0.775 121 N N -1.509 117.207 118.700 0.027 0.000 2.461 121 N HA -0.031 4.709 4.740 0.000 0.000 0.188 121 N C -0.301 175.239 175.510 0.050 0.000 1.134 121 N CA 0.168 53.236 53.050 0.029 0.000 0.878 121 N CB -0.783 37.715 38.487 0.017 0.000 0.972 121 N HN 0.089 nan 8.380 nan 0.000 0.456 122 C N 0.029 119.366 119.300 0.061 0.000 2.391 122 C HA 0.455 4.915 4.460 0.000 0.000 0.339 122 C C 1.623 176.683 174.990 0.117 0.000 1.205 122 C CA -0.609 58.464 59.018 0.091 0.000 1.937 122 C CB 1.283 29.068 27.740 0.074 0.000 2.341 122 C HN 0.346 nan 8.230 nan 0.000 0.516 123 S N 1.285 117.091 115.700 0.175 0.000 2.470 123 S HA 0.131 4.601 4.470 0.000 0.000 0.222 123 S C 0.325 175.012 174.600 0.145 0.000 1.024 123 S CA 0.518 58.834 58.200 0.194 0.000 0.931 123 S CB -0.065 63.319 63.200 0.308 0.000 0.791 123 S HN 0.864 nan 8.310 nan 0.000 0.513 124 M N -0.429 119.245 119.600 0.123 0.000 2.683 124 M HA 0.696 5.176 4.480 0.000 0.000 0.274 124 M C -1.232 175.095 176.300 0.045 0.000 1.272 124 M CA -0.946 54.385 55.300 0.050 0.000 0.833 124 M CB 2.053 34.651 32.600 -0.003 0.000 1.708 124 M HN -0.024 nan 8.290 nan 0.000 0.463 125 S N -0.522 115.179 115.700 0.002 0.000 2.661 125 S HA 0.969 5.439 4.470 0.000 0.000 0.285 125 S C -0.746 173.889 174.600 0.058 0.000 1.138 125 S CA -0.329 57.897 58.200 0.045 0.000 0.855 125 S CB 2.398 65.616 63.200 0.030 0.000 1.136 125 S HN 1.115 nan 8.310 nan 0.000 0.484 126 T N -0.239 114.361 114.554 0.077 0.000 2.661 126 T HA 0.604 4.954 4.350 0.000 0.000 0.305 126 T C -1.988 172.740 174.700 0.048 0.000 1.441 126 T CA -0.728 61.394 62.100 0.037 0.000 0.999 126 T CB 0.770 69.722 68.868 0.140 0.000 1.650 126 T HN 0.727 nan 8.240 nan 0.000 0.489 127 L N 0.971 122.198 121.223 0.008 0.000 2.283 127 L HA 0.921 5.261 4.340 0.000 0.000 0.259 127 L C -0.339 176.577 176.870 0.076 0.000 1.027 127 L CA -1.090 53.764 54.840 0.023 0.000 0.828 127 L CB 2.162 44.203 42.059 -0.030 0.000 1.380 127 L HN 1.018 nan 8.230 nan 0.000 0.425 128 C N -0.970 118.375 119.300 0.075 0.000 3.241 128 C HA 0.870 5.331 4.460 0.000 0.000 0.312 128 C C -1.053 174.021 174.990 0.140 0.000 1.350 128 C CA -0.645 58.451 59.018 0.130 0.000 1.415 128 C CB 1.623 29.470 27.740 0.178 0.000 1.770 128 C HN 0.956 nan 8.230 nan 0.000 0.466 129 E N 0.575 120.882 120.200 0.178 0.000 2.367 129 E HA 0.746 5.096 4.350 0.000 0.000 0.273 129 E C -3.196 173.476 176.600 0.119 0.000 0.903 129 E CA -1.837 54.650 56.400 0.144 0.000 0.764 129 E CB 1.940 31.672 29.700 0.054 0.000 1.252 129 E HN 0.444 nan 8.360 nan 0.000 0.446 130 P HA 0.144 nan 4.420 nan 0.000 0.271 130 P C -0.604 176.396 177.300 -0.500 0.000 1.218 130 P CA -0.052 62.784 63.100 -0.440 0.000 0.780 130 P CB 0.525 31.888 31.700 -0.561 0.000 0.901 131 I N 3.256 123.508 120.570 -0.529 0.000 2.336 131 I HA 0.202 4.372 4.170 0.000 0.000 0.292 131 I C 1.264 177.075 176.117 -0.511 0.000 0.991 131 I CA -0.443 60.636 61.300 -0.369 0.000 1.227 131 I CB 1.051 38.957 38.000 -0.157 0.000 1.366 131 I HN 0.473 nan 8.210 nan 0.000 0.466 132 H N 4.626 123.618 119.070 -0.130 0.000 2.874 132 H HA 0.364 4.920 4.556 0.000 0.000 0.264 132 H C 0.376 175.636 175.328 -0.114 0.000 1.007 132 H CA -0.005 55.960 56.048 -0.138 0.000 1.207 132 H CB 0.954 30.657 29.762 -0.098 0.000 1.487 132 H HN 0.596 nan 8.280 nan 0.000 0.505 133 A N 1.466 124.296 122.820 0.017 0.000 2.288 133 A HA 0.278 4.598 4.320 0.000 0.000 0.320 133 A C 1.059 178.648 177.584 0.008 0.000 1.217 133 A CA -0.465 51.579 52.037 0.012 0.000 0.840 133 A CB 1.220 20.238 19.000 0.029 0.000 1.179 133 A HN 0.168 nan 8.150 nan 0.000 0.504 134 L N 1.768 122.990 121.223 -0.001 0.000 2.079 134 L HA -0.142 4.198 4.340 0.000 0.000 0.210 134 L C 1.513 178.438 176.870 0.092 0.000 1.081 134 L CA 2.347 57.210 54.840 0.038 0.000 0.752 134 L CB -0.414 41.652 42.059 0.011 0.000 0.896 134 L HN 0.790 nan 8.230 nan 0.000 0.433 135 D N -0.485 119.947 120.400 0.054 0.000 2.117 135 D HA -0.182 4.458 4.640 0.000 0.000 0.197 135 D C 2.091 178.424 176.300 0.055 0.000 0.987 135 D CA 1.352 55.380 54.000 0.046 0.000 0.829 135 D CB -0.039 40.778 40.800 0.029 0.000 0.961 135 D HN 0.502 nan 8.370 nan 0.000 0.460 136 E N -0.238 119.999 120.200 0.062 0.000 2.038 136 E HA -0.190 4.161 4.350 0.000 0.000 0.195 136 E C 1.975 178.633 176.600 0.097 0.000 1.000 136 E CA 0.595 57.033 56.400 0.064 0.000 0.803 136 E CB -0.294 29.439 29.700 0.056 0.000 0.750 136 E HN 0.211 nan 8.360 nan 0.000 0.448 137 F N 2.005 121.928 119.950 -0.045 0.000 2.154 137 F HA -0.248 4.279 4.527 0.000 0.000 0.301 137 F C 2.078 177.871 175.800 -0.012 0.000 1.087 137 F CA 1.727 59.699 58.000 -0.046 0.000 1.274 137 F CB -0.036 38.903 39.000 -0.102 0.000 1.009 137 F HN -0.023 nan 8.300 nan 0.000 0.485 138 Q N -0.467 119.304 119.800 -0.049 0.000 2.354 138 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 138 Q C 0.579 176.526 176.000 -0.089 0.000 0.933 138 Q CA 0.056 55.783 55.803 -0.126 0.000 0.901 138 Q CB 0.043 28.770 28.738 -0.020 0.000 1.007 138 Q HN 0.250 nan 8.270 nan 0.000 0.495 139 R N 2.196 122.670 120.500 -0.043 0.000 2.489 139 R HA -0.049 4.291 4.340 0.000 0.000 0.287 139 R C 0.369 176.651 176.300 -0.030 0.000 1.053 139 R CA 0.135 56.222 56.100 -0.022 0.000 1.036 139 R CB 0.448 30.748 30.300 0.001 0.000 0.966 139 R HN 0.236 nan 8.270 nan 0.000 0.432 140 D N 0.533 120.923 120.400 -0.017 0.000 2.363 140 D HA -0.106 4.534 4.640 0.000 0.000 0.220 140 D C 0.923 177.228 176.300 0.009 0.000 0.994 140 D CA 0.543 54.538 54.000 -0.009 0.000 0.890 140 D CB 0.161 40.961 40.800 -0.000 0.000 0.906 140 D HN 0.386 nan 8.370 nan 0.000 0.530 141 S N -0.347 115.360 115.700 0.012 0.000 2.558 141 S HA 0.113 4.583 4.470 0.000 0.000 0.217 141 S C 0.800 175.416 174.600 0.027 0.000 0.975 141 S CA -0.375 57.837 58.200 0.021 0.000 0.912 141 S CB -0.087 63.124 63.200 0.020 0.000 0.776 141 S HN 0.120 nan 8.310 nan 0.000 0.526 142 I N 3.010 123.594 120.570 0.023 0.000 2.312 142 I HA 0.351 4.521 4.170 0.000 0.000 0.290 142 I C -0.440 175.710 176.117 0.054 0.000 1.008 142 I CA -0.860 60.463 61.300 0.038 0.000 1.226 142 I CB 1.367 39.389 38.000 0.037 0.000 1.371 142 I HN -0.025 nan 8.210 nan 0.000 0.468 143 V N 7.504 127.473 119.914 0.093 0.000 2.432 143 V HA 0.217 4.337 4.120 0.000 0.000 0.271 143 V C 0.416 176.624 176.094 0.190 0.000 1.046 143 V CA -0.651 61.729 62.300 0.134 0.000 0.945 143 V CB 0.992 32.927 31.823 0.187 0.000 0.992 143 V HN 0.588 nan 8.190 nan 0.000 0.471 144 K N 3.267 123.764 120.400 0.161 0.000 2.098 144 K HA 0.709 5.029 4.320 0.000 0.000 0.261 144 K C -0.674 176.055 176.600 0.214 0.000 0.987 144 K CA -0.319 56.091 56.287 0.205 0.000 0.916 144 K CB 1.908 34.512 32.500 0.173 0.000 1.039 144 K HN 0.440 nan 8.250 nan 0.000 0.455 145 V N 2.288 122.331 119.914 0.216 0.000 2.876 145 V HA 0.698 4.818 4.120 0.000 0.000 0.312 145 V C -1.543 174.577 176.094 0.043 0.000 1.085 145 V CA -0.817 61.502 62.300 0.032 0.000 0.945 145 V CB 2.139 33.973 31.823 0.019 0.000 1.017 145 V HN 0.522 nan 8.190 nan 0.000 0.428 146 V N 4.320 124.181 119.914 -0.087 0.000 2.604 146 V HA 0.759 4.879 4.120 0.000 0.000 0.305 146 V C -0.533 175.479 176.094 -0.138 0.000 1.043 146 V CA -0.646 61.640 62.300 -0.023 0.000 0.888 146 V CB 1.620 33.477 31.823 0.057 0.000 0.995 146 V HN 0.892 nan 8.190 nan 0.000 0.429 147 M N 3.453 122.977 119.600 -0.127 0.000 2.591 147 M HA 0.620 5.100 4.480 0.000 0.000 0.306 147 M C 0.371 176.612 176.300 -0.099 0.000 1.190 147 M CA -0.519 54.690 55.300 -0.153 0.000 0.889 147 M CB 2.609 35.074 32.600 -0.225 0.000 1.728 147 M HN 0.952 nan 8.290 nan 0.000 0.458 148 S N 0.693 116.344 115.700 -0.082 0.000 2.640 148 S HA 0.317 4.787 4.470 0.000 0.000 0.262 148 S C 0.400 174.964 174.600 -0.060 0.000 1.232 148 S CA -0.455 57.712 58.200 -0.055 0.000 0.988 148 S CB 0.589 63.764 63.200 -0.041 0.000 1.034 148 S HN 0.748 nan 8.310 nan 0.000 0.569 149 K N -0.041 120.335 120.400 -0.041 0.000 2.417 149 K HA 0.175 4.495 4.320 0.000 0.000 0.196 149 K C 0.494 177.074 176.600 -0.033 0.000 1.023 149 K CA 0.197 56.461 56.287 -0.037 0.000 1.122 149 K CB 0.094 32.581 32.500 -0.021 0.000 0.850 149 K HN 0.538 nan 8.250 nan 0.000 0.521 150 Q N 0.626 120.406 119.800 -0.033 0.000 2.211 150 Q HA 0.154 4.494 4.340 0.000 0.000 0.301 150 Q C -1.007 174.977 176.000 -0.026 0.000 0.884 150 Q CA -0.282 55.507 55.803 -0.024 0.000 1.115 150 Q CB 0.310 29.038 28.738 -0.017 0.000 1.217 150 Q HN 0.235 nan 8.270 nan 0.000 0.451 151 N N 1.950 120.626 118.700 -0.040 0.000 2.725 151 N HA -0.196 4.544 4.740 0.000 0.000 0.251 151 N C -1.391 174.102 175.510 -0.028 0.000 1.031 151 N CA 1.045 54.072 53.050 -0.040 0.000 0.720 151 N CB -0.526 37.947 38.487 -0.023 0.000 0.930 151 N HN 0.439 nan 8.380 nan 0.000 0.543 152 E N -0.558 119.618 120.200 -0.041 0.000 2.317 152 E HA 0.669 5.019 4.350 0.000 0.000 0.270 152 E C -0.658 175.897 176.600 -0.074 0.000 0.885 152 E CA -1.019 55.364 56.400 -0.029 0.000 0.760 152 E CB 1.730 31.422 29.700 -0.013 0.000 1.227 152 E HN 0.223 nan 8.360 nan 0.000 0.434 153 A N 2.873 125.643 122.820 -0.083 0.000 2.320 153 A HA 0.299 4.619 4.320 0.000 0.000 0.287 153 A C 0.667 178.138 177.584 -0.188 0.000 1.181 153 A CA -0.268 51.622 52.037 -0.245 0.000 0.831 153 A CB 0.048 18.819 19.000 -0.382 0.000 1.102 153 A HN 0.705 nan 8.150 nan 0.000 0.513 154 L N 1.351 122.462 121.223 -0.186 0.000 2.145 154 L HA 0.176 4.516 4.340 0.000 0.000 0.201 154 L C 0.355 177.230 176.870 0.009 0.000 1.075 154 L CA 0.917 55.717 54.840 -0.066 0.000 0.773 154 L CB -0.163 41.876 42.059 -0.035 0.000 0.936 154 L HN 0.758 nan 8.230 nan 0.000 0.451 155 Y N -1.315 118.804 120.300 -0.302 0.000 2.604 155 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 155 Y C -1.695 173.973 175.900 -0.387 0.000 1.158 155 Y CA -1.867 56.100 58.100 -0.222 0.000 1.056 155 Y CB 1.423 39.844 38.460 -0.065 0.000 1.330 155 Y HN -0.217 nan 8.280 nan 0.000 0.457 156 F N 2.447 121.968 119.950 -0.714 0.000 2.540 156 F HA 0.740 5.267 4.527 0.000 0.000 0.317 156 F C -0.068 175.286 175.800 -0.743 0.000 1.104 156 F CA -0.611 57.082 58.000 -0.513 0.000 0.913 156 F CB 2.355 41.134 39.000 -0.369 0.000 1.170 156 F HN 0.373 nan 8.300 nan 0.000 0.450 157 S N 1.370 116.991 115.700 -0.133 0.000 2.547 157 S HA 0.427 4.897 4.470 0.000 0.000 0.270 157 S C 0.226 174.839 174.600 0.021 0.000 1.150 157 S CA -0.788 57.363 58.200 -0.082 0.000 0.850 157 S CB 1.464 64.698 63.200 0.056 0.000 1.118 157 S HN 0.734 nan 8.310 nan 0.000 0.461 158 R N 1.047 121.564 120.500 0.027 0.000 2.193 158 R HA 0.238 4.579 4.340 0.000 0.000 0.213 158 R C 1.124 177.416 176.300 -0.014 0.000 1.055 158 R CA 0.826 56.935 56.100 0.015 0.000 0.995 158 R CB -0.250 30.064 30.300 0.023 0.000 0.893 158 R HN 0.611 nan 8.270 nan 0.000 0.459 159 A N 1.237 124.068 122.820 0.017 0.000 2.327 159 A HA 0.101 4.421 4.320 0.000 0.000 0.255 159 A C 0.463 177.998 177.584 -0.082 0.000 1.099 159 A CA -0.091 51.947 52.037 0.001 0.000 0.801 159 A CB 0.204 19.250 19.000 0.076 0.000 1.062 159 A HN 0.302 nan 8.150 nan 0.000 0.496 160 T N 0.104 114.580 114.554 -0.131 0.000 3.185 160 T HA 0.475 4.825 4.350 0.000 0.000 0.287 160 T C -0.066 174.676 174.700 0.069 0.000 1.051 160 T CA -0.145 61.734 62.100 -0.369 0.000 1.051 160 T CB -1.510 67.121 68.868 -0.394 0.000 1.034 160 T HN 0.686 nan 8.240 nan 0.000 0.685 161 I N 0.587 121.259 120.570 0.170 0.000 2.530 161 I HA 0.703 4.873 4.170 0.000 0.000 0.297 161 I C -2.699 173.716 176.117 0.496 0.000 1.011 161 I CA -3.404 58.103 61.300 0.344 0.000 1.107 161 I CB 2.190 40.347 38.000 0.262 0.000 1.285 161 I HN 0.126 nan 8.210 nan 0.000 0.436 162 P HA 0.085 nan 4.420 nan 0.000 0.274 162 P C -1.380 176.131 177.300 0.351 0.000 1.231 162 P CA 0.103 63.368 63.100 0.274 0.000 0.790 162 P CB 0.609 32.361 31.700 0.088 0.000 0.951 163 Y N 1.233 121.628 120.300 0.158 0.000 2.319 163 Y HA 0.185 4.735 4.550 0.000 0.000 0.328 163 Y C 0.478 176.427 175.900 0.081 0.000 1.133 163 Y CA 0.101 58.298 58.100 0.162 0.000 1.265 163 Y CB 0.580 39.103 38.460 0.105 0.000 1.218 163 Y HN 0.256 nan 8.280 nan 0.000 0.508 164 D N 5.590 125.904 120.400 -0.143 0.000 2.467 164 D HA 0.133 4.773 4.640 0.000 0.000 0.220 164 D C 0.931 177.210 176.300 -0.035 0.000 1.103 164 D CA -0.300 53.659 54.000 -0.069 0.000 0.886 164 D CB 0.700 41.490 40.800 -0.017 0.000 1.025 164 D HN 0.708 nan 8.370 nan 0.000 0.514 165 R N 3.112 123.711 120.500 0.165 0.000 2.097 165 R HA -0.175 4.166 4.340 0.000 0.000 0.236 165 R C 0.874 177.242 176.300 0.115 0.000 1.135 165 R CA 2.058 58.293 56.100 0.226 0.000 0.934 165 R CB -0.344 30.053 30.300 0.161 0.000 0.846 165 R HN 0.316 nan 8.270 nan 0.000 0.431 166 D N -1.158 119.278 120.400 0.060 0.000 2.149 166 D HA 0.011 4.651 4.640 0.000 0.000 0.198 166 D C 0.299 176.616 176.300 0.027 0.000 0.990 166 D CA 1.902 55.925 54.000 0.038 0.000 0.839 166 D CB -0.059 40.755 40.800 0.023 0.000 0.948 166 D HN 0.468 nan 8.370 nan 0.000 0.460 167 G N -1.084 107.723 108.800 0.011 0.000 2.668 167 G HA2 0.603 4.563 3.960 0.000 0.000 0.284 167 G HA3 0.603 4.563 3.960 0.000 0.000 0.284 167 G C -0.795 174.088 174.900 -0.028 0.000 1.456 167 G CA -0.090 45.010 45.100 0.001 0.000 1.214 167 G HN 0.257 nan 8.290 nan 0.000 0.568 168 A N 2.174 124.970 122.820 -0.039 0.000 2.301 168 A HA 0.794 5.115 4.320 0.000 0.000 0.287 168 A C 0.579 178.186 177.584 0.037 0.000 1.274 168 A CA -0.620 51.417 52.037 0.000 0.000 0.865 168 A CB 0.588 19.592 19.000 0.006 0.000 1.324 168 A HN 0.658 nan 8.150 nan 0.000 0.508 169 K N 0.213 120.649 120.400 0.061 0.000 2.338 169 K HA 0.206 4.526 4.320 0.000 0.000 0.290 169 K C 0.596 177.214 176.600 0.030 0.000 1.069 169 K CA 0.022 56.334 56.287 0.043 0.000 0.941 169 K CB 0.287 32.816 32.500 0.049 0.000 1.023 169 K HN 0.701 nan 8.250 nan 0.000 0.477 170 R N 2.754 123.266 120.500 0.020 0.000 2.051 170 R HA 0.177 4.517 4.340 0.000 0.000 0.121 170 R C -0.021 176.287 176.300 0.013 0.000 1.832 170 R CA 0.337 56.446 56.100 0.015 0.000 1.595 170 R CB 0.338 30.643 30.300 0.009 0.000 1.315 170 R HN 0.664 nan 8.270 nan 0.000 0.472 171 D N -1.131 119.275 120.400 0.009 0.000 2.887 171 D HA 0.103 4.743 4.640 0.000 0.000 0.162 171 D C -0.666 175.638 176.300 0.007 0.000 1.495 171 D CA -0.128 53.877 54.000 0.008 0.000 1.531 171 D CB 0.741 41.545 40.800 0.007 0.000 1.459 171 D HN 0.217 nan 8.370 nan 0.000 0.256 172 E N 1.892 122.094 120.200 0.003 0.000 2.916 172 E HA 0.285 4.635 4.350 0.000 0.000 0.217 172 E C -2.366 174.232 176.600 -0.003 0.000 1.100 172 E CA -1.464 54.936 56.400 0.001 0.000 0.891 172 E CB 1.437 31.137 29.700 -0.000 0.000 1.311 172 E HN 0.163 nan 8.360 nan 0.000 0.421 173 P HA -0.062 nan 4.420 nan 0.000 0.269 173 P C -0.151 177.139 177.300 -0.018 0.000 1.211 173 P CA 0.079 63.173 63.100 -0.009 0.000 0.781 173 P CB 0.701 32.397 31.700 -0.008 0.000 0.877 174 T N -0.877 113.660 114.554 -0.029 0.000 2.863 174 T HA 0.424 4.774 4.350 0.000 0.000 0.285 174 T C -0.262 174.388 174.700 -0.083 0.000 1.009 174 T CA -1.067 61.005 62.100 -0.045 0.000 0.989 174 T CB 1.128 69.975 68.868 -0.036 0.000 1.004 174 T HN 0.239 nan 8.240 nan 0.000 0.455 175 L N 4.557 125.698 121.223 -0.137 0.000 2.455 175 L HA 0.312 4.652 4.340 0.000 0.000 0.272 175 L C 0.691 177.385 176.870 -0.293 0.000 1.174 175 L CA 0.307 54.967 54.840 -0.299 0.000 0.869 175 L CB -0.273 41.572 42.059 -0.357 0.000 1.130 175 L HN 0.992 nan 8.230 nan 0.000 0.474 176 H N 0.830 119.750 119.070 -0.251 0.000 2.654 176 H HA 0.262 4.818 4.556 0.000 0.000 0.376 176 H C 0.885 176.082 175.328 -0.219 0.000 1.503 176 H CA -0.041 55.889 56.048 -0.197 0.000 1.464 176 H CB -0.105 29.549 29.762 -0.181 0.000 1.565 176 H HN 0.625 nan 8.280 nan 0.000 0.614 177 T N -2.675 111.937 114.554 0.097 0.000 3.163 177 T HA 0.088 4.438 4.350 0.000 0.000 0.252 177 T C 0.376 175.072 174.700 -0.007 0.000 1.056 177 T CA -0.393 61.700 62.100 -0.011 0.000 0.947 177 T CB -0.069 68.803 68.868 0.006 0.000 1.016 177 T HN 0.566 nan 8.240 nan 0.000 0.554 178 Q N 0.997 120.928 119.800 0.218 0.000 2.155 178 Q HA 0.527 4.867 4.340 0.000 0.000 0.273 178 Q C -0.106 175.964 176.000 0.116 0.000 0.857 178 Q CA -0.235 55.656 55.803 0.146 0.000 1.116 178 Q CB 1.011 29.849 28.738 0.167 0.000 1.209 178 Q HN 0.651 nan 8.270 nan 0.000 0.460 179 A N 0.785 123.436 122.820 -0.282 0.000 2.301 179 A HA 0.741 5.061 4.320 0.000 0.000 0.298 179 A C -0.833 176.437 177.584 -0.523 0.000 1.185 179 A CA -0.059 51.800 52.037 -0.297 0.000 0.830 179 A CB 0.225 18.778 19.000 -0.745 0.000 1.112 179 A HN 0.176 nan 8.150 nan 0.000 0.508 180 F N 0.893 120.890 119.950 0.079 0.000 2.569 180 F HA 0.513 5.040 4.527 0.000 0.000 0.312 180 F C 0.362 176.226 175.800 0.107 0.000 1.109 180 F CA -0.466 57.568 58.000 0.056 0.000 0.919 180 F CB 2.148 41.181 39.000 0.054 0.000 1.211 180 F HN 0.651 nan 8.300 nan 0.000 0.446 181 R N 2.796 123.447 120.500 0.251 0.000 2.312 181 R HA 0.232 4.572 4.340 0.000 0.000 0.311 181 R C -0.573 175.865 176.300 0.230 0.000 1.004 181 R CA -0.497 55.722 56.100 0.199 0.000 0.902 181 R CB 0.723 31.082 30.300 0.098 0.000 1.073 181 R HN 0.848 nan 8.270 nan 0.000 0.457 182 H N 5.918 125.082 119.070 0.157 0.000 2.722 182 H HA 0.154 4.710 4.556 0.000 0.000 0.328 182 H C -0.906 174.439 175.328 0.028 0.000 1.067 182 H CA -0.183 55.946 56.048 0.136 0.000 1.447 182 H CB 0.753 30.643 29.762 0.213 0.000 1.469 182 H HN 0.441 nan 8.280 nan 0.000 0.544 183 L N 3.919 124.826 121.223 -0.527 0.000 2.309 183 L HA 0.222 4.562 4.340 0.000 0.000 0.282 183 L C 1.515 177.843 176.870 -0.904 0.000 1.036 183 L CA -0.567 53.958 54.840 -0.526 0.000 0.806 183 L CB 1.627 43.531 42.059 -0.258 0.000 1.220 183 L HN 0.842 nan 8.230 nan 0.000 0.429 184 G N 3.080 111.517 108.800 -0.604 0.000 3.302 184 G HA2 0.111 4.071 3.960 0.000 0.000 0.220 184 G HA3 0.111 4.071 3.960 0.000 0.000 0.220 184 G C -0.143 174.442 174.900 -0.525 0.000 1.297 184 G CA 0.031 44.810 45.100 -0.534 0.000 1.213 184 G HN 0.276 nan 8.290 nan 0.000 0.508 185 L N 0.560 121.415 121.223 -0.613 0.000 2.296 185 L HA 0.707 5.048 4.340 0.000 0.000 0.286 185 L C -1.286 175.286 176.870 -0.496 0.000 1.023 185 L CA -1.603 53.020 54.840 -0.362 0.000 0.812 185 L CB 0.858 42.797 42.059 -0.199 0.000 1.223 185 L HN 0.155 nan 8.230 nan 0.000 0.421 186 Y N 3.089 123.344 120.300 -0.075 0.000 2.576 186 Y HA 0.824 5.374 4.550 0.000 0.000 0.346 186 Y C -0.091 175.681 175.900 -0.214 0.000 1.018 186 Y CA -0.925 57.040 58.100 -0.226 0.000 1.050 186 Y CB 2.060 40.197 38.460 -0.538 0.000 1.280 186 Y HN 0.663 nan 8.280 nan 0.000 0.474 187 A N 1.496 124.256 122.820 -0.100 0.000 2.330 187 A HA 0.816 5.136 4.320 0.000 0.000 0.313 187 A C -2.072 175.419 177.584 -0.156 0.000 1.124 187 A CA -0.617 51.404 52.037 -0.026 0.000 0.774 187 A CB 0.345 19.368 19.000 0.038 0.000 1.198 187 A HN 0.674 nan 8.150 nan 0.000 0.465 188 Y N 0.823 121.178 120.300 0.091 0.000 2.446 188 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 188 Y C 0.666 176.586 175.900 0.032 0.000 0.984 188 Y CA -0.699 57.428 58.100 0.044 0.000 1.058 188 Y CB 1.817 40.274 38.460 -0.004 0.000 1.220 188 Y HN 0.673 nan 8.280 nan 0.000 0.455 189 R N 1.109 121.720 120.500 0.185 0.000 2.390 189 R HA 0.218 4.558 4.340 0.000 0.000 0.291 189 R C 0.657 177.015 176.300 0.096 0.000 1.070 189 R CA -0.290 55.869 56.100 0.099 0.000 1.014 189 R CB 1.074 31.408 30.300 0.058 0.000 1.007 189 R HN 0.637 nan 8.270 nan 0.000 0.466 190 V N 1.969 121.932 119.914 0.082 0.000 2.469 190 V HA -0.300 3.820 4.120 0.000 0.000 0.251 190 V C 2.284 178.386 176.094 0.014 0.000 1.064 190 V CA 2.414 64.758 62.300 0.072 0.000 1.066 190 V CB -0.556 31.346 31.823 0.132 0.000 0.667 190 V HN 0.957 nan 8.190 nan 0.000 0.461 191 S N 0.520 116.228 115.700 0.013 0.000 2.370 191 S HA -0.239 4.231 4.470 0.000 0.000 0.226 191 S C 1.954 176.518 174.600 -0.061 0.000 1.033 191 S CA 1.756 59.949 58.200 -0.011 0.000 1.011 191 S CB -0.680 62.531 63.200 0.019 0.000 0.852 191 S HN 0.425 nan 8.310 nan 0.000 0.457 192 L N 1.645 122.847 121.223 -0.035 0.000 2.046 192 L HA 0.125 4.466 4.340 0.000 0.000 0.208 192 L C 2.312 179.076 176.870 -0.177 0.000 1.077 192 L CA 1.497 56.279 54.840 -0.096 0.000 0.747 192 L CB -0.795 41.289 42.059 0.041 0.000 0.896 192 L HN 0.358 nan 8.230 nan 0.000 0.432 193 L N -1.060 120.075 121.223 -0.147 0.000 2.131 193 L HA -0.249 4.091 4.340 0.000 0.000 0.210 193 L C 2.602 179.351 176.870 -0.200 0.000 1.092 193 L CA 1.343 56.045 54.840 -0.230 0.000 0.759 193 L CB -0.531 41.382 42.059 -0.244 0.000 0.903 193 L HN 0.426 nan 8.230 nan 0.000 0.435 194 Q N -0.291 119.403 119.800 -0.176 0.000 2.083 194 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 194 Q C 2.096 177.925 176.000 -0.285 0.000 0.969 194 Q CA 1.352 57.048 55.803 -0.179 0.000 0.838 194 Q CB 0.017 28.681 28.738 -0.123 0.000 0.900 194 Q HN 0.545 nan 8.270 nan 0.000 0.436 195 E N -0.125 119.824 120.200 -0.417 0.000 2.072 195 E HA -0.199 4.152 4.350 0.000 0.000 0.190 195 E C 1.665 177.494 176.600 -1.284 0.000 0.982 195 E CA 0.778 56.704 56.400 -0.790 0.000 0.803 195 E CB -0.187 29.017 29.700 -0.827 0.000 0.755 195 E HN 0.327 nan 8.360 nan 0.000 0.453 196 Y N 1.759 121.382 120.300 -1.127 0.000 2.102 196 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 196 Y C 2.323 177.984 175.900 -0.398 0.000 1.178 196 Y CA 1.932 59.580 58.100 -0.753 0.000 1.146 196 Y CB -0.183 38.052 38.460 -0.376 0.000 0.968 196 Y HN -0.003 nan 8.280 nan 0.000 0.504 197 V N -2.295 117.544 119.914 -0.126 0.000 3.141 197 V HA -0.104 4.016 4.120 0.000 0.000 0.265 197 V C 1.806 177.816 176.094 -0.141 0.000 1.126 197 V CA 1.827 64.079 62.300 -0.079 0.000 1.141 197 V CB -1.372 30.424 31.823 -0.045 0.000 0.743 197 V HN 0.602 nan 8.190 nan 0.000 0.492 198 T N -5.081 109.328 114.554 -0.242 0.000 3.057 198 T HA 0.080 4.431 4.350 0.000 0.000 0.254 198 T C 0.561 175.240 174.700 -0.035 0.000 1.094 198 T CA -0.255 61.753 62.100 -0.153 0.000 1.088 198 T CB -0.275 68.490 68.868 -0.171 0.000 0.934 198 T HN 0.522 nan 8.240 nan 0.000 0.497 199 W N 2.786 124.013 121.300 -0.122 0.000 2.237 199 W HA 0.532 5.192 4.660 0.000 0.000 0.335 199 W C 0.440 176.862 176.519 -0.162 0.000 1.230 199 W CA -1.794 55.467 57.345 -0.140 0.000 1.253 199 W CB 0.173 29.518 29.460 -0.191 0.000 1.129 199 W HN 0.250 nan 8.180 nan 0.000 0.590 200 E N 1.175 121.451 120.200 0.127 0.000 2.374 200 E HA 0.100 4.450 4.350 0.000 0.000 0.260 200 E C 0.093 176.686 176.600 -0.012 0.000 1.101 200 E CA -0.679 55.738 56.400 0.028 0.000 0.907 200 E CB 0.861 30.569 29.700 0.013 0.000 1.014 200 E HN 0.258 nan 8.360 nan 0.000 0.427 201 M N 1.898 121.482 119.600 -0.027 0.000 2.290 201 M HA 0.003 4.483 4.480 0.000 0.000 0.356 201 M C 0.349 176.632 176.300 -0.029 0.000 1.448 201 M CA 0.349 55.628 55.300 -0.035 0.000 0.993 201 M CB 0.237 32.830 32.600 -0.011 0.000 1.934 201 M HN 0.573 nan 8.290 nan 0.000 0.461 202 G N 4.217 112.997 108.800 -0.034 0.000 2.544 202 G HA2 0.093 4.053 3.960 0.000 0.000 0.242 202 G HA3 0.093 4.053 3.960 0.000 0.000 0.242 202 G C 0.485 175.384 174.900 -0.001 0.000 1.247 202 G CA -0.679 44.404 45.100 -0.028 0.000 0.840 202 G HN 0.813 nan 8.290 nan 0.000 0.578 203 K N 1.096 121.496 120.400 -0.000 0.000 2.103 203 K HA 0.032 4.352 4.320 0.000 0.000 0.204 203 K C 2.504 179.126 176.600 0.036 0.000 1.052 203 K CA 0.657 56.952 56.287 0.012 0.000 0.945 203 K CB -0.416 32.086 32.500 0.003 0.000 0.722 203 K HN 0.492 nan 8.250 nan 0.000 0.443 204 L N 0.981 122.237 121.223 0.055 0.000 2.093 204 L HA -0.111 4.229 4.340 0.000 0.000 0.208 204 L C 2.654 179.583 176.870 0.099 0.000 1.085 204 L CA 1.140 56.043 54.840 0.104 0.000 0.755 204 L CB -0.482 41.680 42.059 0.171 0.000 0.904 204 L HN 0.306 nan 8.230 nan 0.000 0.435 205 E N 1.680 121.926 120.200 0.076 0.000 2.070 205 E HA -0.299 4.051 4.350 0.000 0.000 0.197 205 E C 2.056 178.688 176.600 0.054 0.000 1.004 205 E CA 2.185 58.624 56.400 0.064 0.000 0.805 205 E CB 0.119 29.850 29.700 0.052 0.000 0.744 205 E HN 0.502 nan 8.360 nan 0.000 0.451 206 K N 0.473 120.899 120.400 0.043 0.000 2.097 206 K HA -0.091 4.229 4.320 0.000 0.000 0.205 206 K C 2.148 178.773 176.600 0.042 0.000 1.050 206 K CA 1.329 57.638 56.287 0.038 0.000 0.938 206 K CB -0.573 31.943 32.500 0.027 0.000 0.718 206 K HN 0.212 nan 8.250 nan 0.000 0.442 207 L N 0.842 122.094 121.223 0.048 0.000 2.005 207 L HA -0.065 4.275 4.340 0.000 0.000 0.207 207 L C 2.515 179.419 176.870 0.056 0.000 1.072 207 L CA 1.344 56.214 54.840 0.050 0.000 0.744 207 L CB -0.401 41.692 42.059 0.056 0.000 0.895 207 L HN 0.250 nan 8.230 nan 0.000 0.433 208 E N -0.418 119.823 120.200 0.069 0.000 2.208 208 E HA -0.139 4.211 4.350 0.000 0.000 0.193 208 E C 0.978 177.606 176.600 0.048 0.000 0.988 208 E CA 0.758 57.196 56.400 0.063 0.000 0.828 208 E CB 0.117 29.857 29.700 0.066 0.000 0.763 208 E HN 0.322 nan 8.360 nan 0.000 0.478 209 S N -0.289 115.440 115.700 0.048 0.000 3.886 209 S HA -0.174 4.297 4.470 0.000 0.000 0.398 209 S C -0.409 174.218 174.600 0.045 0.000 0.931 209 S CA 0.119 58.346 58.200 0.046 0.000 1.217 209 S CB -1.582 61.644 63.200 0.043 0.000 0.874 209 S HN 0.233 nan 8.310 nan 0.000 0.521 210 L N 2.098 123.346 121.223 0.041 0.000 2.485 210 L HA 0.372 4.712 4.340 0.000 0.000 0.260 210 L C 1.207 178.099 176.870 0.037 0.000 0.998 210 L CA -0.714 54.139 54.840 0.022 0.000 0.883 210 L CB 1.261 43.308 42.059 -0.020 0.000 1.196 210 L HN 0.297 nan 8.230 nan 0.000 0.443 211 E N 1.482 121.719 120.200 0.061 0.000 2.136 211 E HA -0.297 4.054 4.350 0.000 0.000 0.202 211 E C 1.660 178.354 176.600 0.157 0.000 1.019 211 E CA 1.903 58.383 56.400 0.132 0.000 0.819 211 E CB 0.146 29.897 29.700 0.085 0.000 0.739 211 E HN 0.679 nan 8.360 nan 0.000 0.458 212 Q N 0.975 120.783 119.800 0.013 0.000 2.364 212 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 212 Q C 1.997 178.049 176.000 0.087 0.000 0.970 212 Q CA 1.034 56.834 55.803 -0.005 0.000 0.888 212 Q CB -0.384 28.197 28.738 -0.263 0.000 0.951 212 Q HN 0.403 nan 8.270 nan 0.000 0.469 213 L N 0.519 121.789 121.223 0.078 0.000 2.353 213 L HA -0.036 4.304 4.340 0.000 0.000 0.220 213 L C 2.799 179.744 176.870 0.124 0.000 1.133 213 L CA 0.943 55.864 54.840 0.134 0.000 0.798 213 L CB -0.425 41.705 42.059 0.119 0.000 0.922 213 L HN 0.235 nan 8.230 nan 0.000 0.445 214 R N -0.070 120.510 120.500 0.132 0.000 2.115 214 R HA -0.105 4.235 4.340 0.000 0.000 0.230 214 R C 2.146 178.486 176.300 0.067 0.000 1.111 214 R CA 0.922 57.062 56.100 0.067 0.000 0.976 214 R CB 0.068 30.379 30.300 0.018 0.000 0.870 214 R HN 0.164 nan 8.270 nan 0.000 0.445 215 V N 1.253 121.309 119.914 0.237 0.000 2.307 215 V HA -0.241 3.880 4.120 0.000 0.000 0.245 215 V C 2.336 178.520 176.094 0.149 0.000 1.045 215 V CA 1.579 64.045 62.300 0.277 0.000 1.024 215 V CB -0.374 31.652 31.823 0.339 0.000 0.651 215 V HN 0.316 nan 8.190 nan 0.000 0.449 216 L N -0.370 120.948 121.223 0.157 0.000 2.027 216 L HA -0.176 4.164 4.340 0.000 0.000 0.206 216 L C 2.580 179.474 176.870 0.040 0.000 1.074 216 L CA 1.682 56.602 54.840 0.133 0.000 0.745 216 L CB -0.722 41.453 42.059 0.194 0.000 0.898 216 L HN 0.356 nan 8.230 nan 0.000 0.433 217 E N 0.154 120.357 120.200 0.004 0.000 2.209 217 E HA -0.188 4.162 4.350 0.000 0.000 0.196 217 E C 1.100 177.586 176.600 -0.189 0.000 0.993 217 E CA 0.840 57.197 56.400 -0.072 0.000 0.819 217 E CB -0.083 29.574 29.700 -0.071 0.000 0.745 217 E HN 0.499 nan 8.360 nan 0.000 0.477 218 N N -0.335 118.170 118.700 -0.326 0.000 2.295 218 N HA 0.039 4.779 4.740 0.000 0.000 0.221 218 N C 0.373 175.781 175.510 -0.170 0.000 1.129 218 N CA 0.533 53.285 53.050 -0.497 0.000 0.836 218 N CB 1.321 38.946 38.487 -1.437 0.000 1.040 218 N HN 0.182 nan 8.380 nan 0.000 0.494 219 G N 1.247 110.002 108.800 -0.074 0.000 2.160 219 G HA2 -0.227 3.734 3.960 0.000 0.000 0.251 219 G HA3 -0.227 3.734 3.960 0.000 0.000 0.251 219 G C -0.171 174.694 174.900 -0.058 0.000 1.008 219 G CA 0.050 45.119 45.100 -0.052 0.000 0.724 219 G HN 0.522 nan 8.290 nan 0.000 0.514 220 H N -0.135 118.951 119.070 0.027 0.000 2.533 220 H HA 0.519 5.075 4.556 0.000 0.000 0.343 220 H C 0.366 175.754 175.328 0.099 0.000 1.160 220 H CA -0.648 55.463 56.048 0.105 0.000 1.218 220 H CB 1.146 31.036 29.762 0.213 0.000 1.566 220 H HN 0.107 nan 8.280 nan 0.000 0.522 221 R N 1.737 122.353 120.500 0.193 0.000 2.540 221 R HA 0.464 4.804 4.340 0.000 0.000 0.287 221 R C -0.217 176.180 176.300 0.162 0.000 0.980 221 R CA -0.759 55.424 56.100 0.139 0.000 0.966 221 R CB 1.281 31.629 30.300 0.080 0.000 1.106 221 R HN 0.529 nan 8.270 nan 0.000 0.480 222 I N 1.663 122.322 120.570 0.149 0.000 2.382 222 I HA 0.299 4.469 4.170 0.000 0.000 0.286 222 I C 0.299 176.484 176.117 0.114 0.000 1.002 222 I CA -0.871 60.528 61.300 0.164 0.000 1.135 222 I CB 1.861 40.018 38.000 0.261 0.000 1.288 222 I HN 0.560 nan 8.210 nan 0.000 0.448 223 A N 7.452 130.327 122.820 0.091 0.000 2.407 223 A HA 0.720 5.041 4.320 0.000 0.000 0.248 223 A C -0.507 177.116 177.584 0.064 0.000 1.082 223 A CA 0.074 52.145 52.037 0.057 0.000 0.785 223 A CB 0.739 19.765 19.000 0.043 0.000 1.020 223 A HN 0.770 nan 8.150 nan 0.000 0.489 224 I N -0.314 120.273 120.570 0.029 0.000 3.004 224 I HA 0.687 4.857 4.170 0.000 0.000 0.305 224 I C -0.551 175.555 176.117 -0.017 0.000 1.312 224 I CA -0.382 60.933 61.300 0.025 0.000 0.992 224 I CB 2.154 40.168 38.000 0.022 0.000 1.282 224 I HN 0.982 nan 8.210 nan 0.000 0.449 225 A N 4.304 127.113 122.820 -0.018 0.000 2.612 225 A HA 0.635 4.955 4.320 0.000 0.000 0.293 225 A C -1.624 175.941 177.584 -0.031 0.000 1.075 225 A CA -0.497 51.517 52.037 -0.038 0.000 0.680 225 A CB 1.373 20.363 19.000 -0.016 0.000 1.279 225 A HN 0.367 nan 8.150 nan 0.000 0.411 226 V N 1.774 121.666 119.914 -0.038 0.000 2.529 226 V HA 0.377 4.498 4.120 0.000 0.000 0.292 226 V C 1.248 177.358 176.094 0.027 0.000 1.028 226 V CA 0.477 62.786 62.300 0.014 0.000 1.074 226 V CB 0.656 32.511 31.823 0.053 0.000 0.958 226 V HN 1.458 nan 8.190 nan 0.000 0.481 227 A N 4.343 127.185 122.820 0.036 0.000 2.546 227 A HA 0.118 4.438 4.320 0.000 0.000 0.243 227 A C 1.261 178.861 177.584 0.026 0.000 1.063 227 A CA 0.298 52.348 52.037 0.021 0.000 0.757 227 A CB -0.018 18.990 19.000 0.013 0.000 0.991 227 A HN 1.064 nan 8.150 nan 0.000 0.503 228 E N 1.782 121.992 120.200 0.017 0.000 2.481 228 E HA 0.348 4.698 4.350 0.000 0.000 0.195 228 E C 0.497 177.105 176.600 0.014 0.000 1.047 228 E CA 0.716 57.127 56.400 0.017 0.000 0.867 228 E CB -0.002 29.706 29.700 0.013 0.000 0.858 228 E HN 0.771 nan 8.360 nan 0.000 0.513 229 A N 0.585 123.411 122.820 0.010 0.000 2.583 229 A HA 0.453 4.774 4.320 0.000 0.000 0.289 229 A C -1.387 176.199 177.584 0.003 0.000 1.151 229 A CA -1.055 50.985 52.037 0.004 0.000 0.695 229 A CB 0.936 19.933 19.000 -0.005 0.000 1.290 229 A HN 0.076 nan 8.150 nan 0.000 0.419 230 N N 0.677 119.376 118.700 -0.001 0.000 2.513 230 N HA 0.321 5.061 4.740 0.000 0.000 0.268 230 N C -0.764 174.738 175.510 -0.014 0.000 1.180 230 N CA 0.012 53.061 53.050 -0.002 0.000 0.948 230 N CB 1.080 39.565 38.487 -0.004 0.000 1.083 230 N HN 0.589 nan 8.380 nan 0.000 0.455 231 L N 4.072 125.285 121.223 -0.016 0.000 2.272 231 L HA 0.430 4.770 4.340 0.000 0.000 0.284 231 L C -2.173 174.684 176.870 -0.023 0.000 1.045 231 L CA -1.648 53.175 54.840 -0.028 0.000 0.842 231 L CB 0.774 42.807 42.059 -0.043 0.000 1.224 231 L HN 0.332 nan 8.230 nan 0.000 0.430 232 P HA 0.218 nan 4.420 nan 0.000 0.269 232 P C -2.535 174.760 177.300 -0.009 0.000 1.215 232 P CA -0.811 62.281 63.100 -0.013 0.000 0.780 232 P CB -0.128 31.562 31.700 -0.017 0.000 0.898 233 P HA 0.161 nan 4.420 nan 0.000 0.274 233 P C 0.501 177.807 177.300 0.010 0.000 1.237 233 P CA -0.140 62.961 63.100 0.001 0.000 0.793 233 P CB 0.442 32.145 31.700 0.006 0.000 0.977 234 G N 0.183 108.988 108.800 0.008 0.000 2.590 234 G HA2 0.301 4.261 3.960 0.000 0.000 0.276 234 G HA3 0.301 4.261 3.960 0.000 0.000 0.276 234 G C -0.801 174.114 174.900 0.025 0.000 1.337 234 G CA -0.386 44.724 45.100 0.017 0.000 1.030 234 G HN 0.397 nan 8.290 nan 0.000 0.534 235 V N 0.267 120.197 119.914 0.027 0.000 2.357 235 V HA 0.343 4.463 4.120 0.000 0.000 0.284 235 V C -0.269 175.837 176.094 0.020 0.000 1.018 235 V CA -0.036 62.280 62.300 0.027 0.000 0.841 235 V CB 1.558 33.399 31.823 0.031 0.000 0.991 235 V HN 0.813 nan 8.190 nan 0.000 0.437 236 D N 2.254 122.666 120.400 0.019 0.000 2.538 236 D HA 0.167 4.807 4.640 0.000 0.000 0.241 236 D C 0.378 176.689 176.300 0.018 0.000 1.297 236 D CA 0.527 54.538 54.000 0.018 0.000 0.804 236 D CB 0.861 41.672 40.800 0.018 0.000 1.122 236 D HN 0.733 nan 8.370 nan 0.000 0.519 237 T N -3.220 111.344 114.554 0.016 0.000 2.843 237 T HA 0.253 4.604 4.350 0.000 0.000 0.302 237 T C 0.798 175.504 174.700 0.010 0.000 1.232 237 T CA -0.590 61.518 62.100 0.013 0.000 1.009 237 T CB 1.913 70.788 68.868 0.012 0.000 1.254 237 T HN -0.244 nan 8.240 nan 0.000 0.504 238 Q N 1.219 121.023 119.800 0.007 0.000 2.135 238 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 238 Q C 2.307 178.308 176.000 0.001 0.000 0.981 238 Q CA 2.706 58.510 55.803 0.002 0.000 0.856 238 Q CB -1.029 27.708 28.738 -0.001 0.000 0.902 238 Q HN 0.916 nan 8.270 nan 0.000 0.425 239 A N 0.319 123.142 122.820 0.005 0.000 1.933 239 A HA -0.188 4.132 4.320 0.000 0.000 0.218 239 A C 1.779 179.370 177.584 0.012 0.000 1.175 239 A CA 1.701 53.742 52.037 0.006 0.000 0.628 239 A CB -0.702 18.303 19.000 0.008 0.000 0.814 239 A HN 0.469 nan 8.150 nan 0.000 0.444 240 D N -0.389 120.021 120.400 0.015 0.000 2.123 240 D HA -0.137 4.503 4.640 0.000 0.000 0.196 240 D C 1.816 178.132 176.300 0.027 0.000 0.992 240 D CA 1.201 55.215 54.000 0.024 0.000 0.833 240 D CB -0.403 40.412 40.800 0.025 0.000 0.954 240 D HN 0.341 nan 8.370 nan 0.000 0.455 241 L N 1.324 122.555 121.223 0.013 0.000 1.994 241 L HA -0.151 4.189 4.340 0.000 0.000 0.208 241 L C 1.446 178.307 176.870 -0.014 0.000 1.071 241 L CA 1.827 56.666 54.840 -0.003 0.000 0.745 241 L CB -0.636 41.414 42.059 -0.015 0.000 0.892 241 L HN -0.151 nan 8.230 nan 0.000 0.431 242 D N -0.620 119.772 120.400 -0.013 0.000 2.133 242 D HA -0.261 4.379 4.640 0.000 0.000 0.195 242 D C 2.266 178.566 176.300 -0.000 0.000 0.997 242 D CA 1.435 55.424 54.000 -0.018 0.000 0.840 242 D CB -0.258 40.536 40.800 -0.010 0.000 0.947 242 D HN 0.373 nan 8.370 nan 0.000 0.452 243 R N 0.437 120.950 120.500 0.021 0.000 2.096 243 R HA -0.066 4.274 4.340 0.000 0.000 0.235 243 R C 2.300 178.651 176.300 0.084 0.000 1.127 243 R CA 0.729 56.855 56.100 0.043 0.000 0.968 243 R CB -0.204 30.121 30.300 0.041 0.000 0.861 243 R HN 0.208 nan 8.270 nan 0.000 0.440 244 L N 0.613 121.900 121.223 0.107 0.000 2.072 244 L HA -0.102 4.238 4.340 0.000 0.000 0.205 244 L C 1.875 178.857 176.870 0.187 0.000 1.079 244 L CA 0.870 55.859 54.840 0.248 0.000 0.752 244 L CB -0.524 41.700 42.059 0.275 0.000 0.906 244 L HN 0.242 nan 8.230 nan 0.000 0.436 245 N N 0.365 119.034 118.700 -0.052 0.000 2.443 245 N HA -0.137 4.604 4.740 0.000 0.000 0.184 245 N C 1.329 176.766 175.510 -0.122 0.000 1.037 245 N CA 0.835 53.694 53.050 -0.317 0.000 0.896 245 N CB -0.268 38.041 38.487 -0.298 0.000 0.959 245 N HN 0.351 nan 8.380 nan 0.000 0.442 246 N N 0.172 118.891 118.700 0.032 0.000 2.446 246 N HA 0.077 4.817 4.740 0.000 0.000 0.179 246 N C 0.507 176.106 175.510 0.149 0.000 1.054 246 N CA 0.208 53.304 53.050 0.076 0.000 0.905 246 N CB 0.259 38.775 38.487 0.048 0.000 0.973 246 N HN 0.304 nan 8.380 nan 0.000 0.448 247 M N 1.054 120.793 119.600 0.231 0.000 2.228 247 M HA 0.232 4.713 4.480 0.000 0.000 0.326 247 M C -2.141 174.342 176.300 0.304 0.000 1.122 247 M CA -1.552 53.885 55.300 0.227 0.000 1.161 247 M CB 0.339 33.070 32.600 0.219 0.000 1.437 247 M HN -0.262 nan 8.290 nan 0.000 0.465 248 P HA -0.037 nan 4.420 nan 0.000 0.268 248 P C 0.520 177.809 177.300 -0.018 0.000 1.205 248 P CA -0.064 63.063 63.100 0.045 0.000 0.771 248 P CB 0.528 32.229 31.700 0.002 0.000 0.858 249 V N 2.870 122.610 119.914 -0.289 0.000 2.720 249 V HA -0.243 3.877 4.120 0.000 0.000 0.256 249 V C 1.596 177.685 176.094 -0.010 0.000 1.082 249 V CA 2.003 64.087 62.300 -0.361 0.000 1.101 249 V CB -0.975 30.513 31.823 -0.559 0.000 0.693 249 V HN 0.466 nan 8.190 nan 0.000 0.479 250 E N 0.375 120.550 120.200 -0.042 0.000 2.204 250 E HA -0.142 4.208 4.350 0.000 0.000 0.195 250 E C 2.299 178.870 176.600 -0.049 0.000 0.990 250 E CA 1.419 57.803 56.400 -0.027 0.000 0.821 250 E CB -0.328 29.351 29.700 -0.036 0.000 0.750 250 E HN 0.647 nan 8.360 nan 0.000 0.477 251 S N -0.190 115.441 115.700 -0.115 0.000 2.442 251 S HA -0.090 4.380 4.470 0.000 0.000 0.236 251 S C 0.920 175.258 174.600 -0.437 0.000 1.007 251 S CA 0.812 58.822 58.200 -0.315 0.000 0.965 251 S CB -0.151 62.746 63.200 -0.506 0.000 0.773 251 S HN 0.277 nan 8.310 nan 0.000 0.504 252 F N 1.000 120.936 119.950 -0.024 0.000 2.678 252 F HA 0.420 4.947 4.527 -0.000 0.000 0.305 252 F C 0.896 176.686 175.800 -0.017 0.000 1.090 252 F CA -0.216 57.778 58.000 -0.009 0.000 1.272 252 F CB 0.367 39.374 39.000 0.011 0.000 1.060 252 F HN 0.043 nan 8.300 nan 0.000 0.576 253 E N 0.000 120.261 120.200 0.102 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.435 56.400 0.059 0.000 0.976 253 E CB 0.000 29.736 29.700 0.060 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440