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 1oth_1_A DATA FIRST_RESID 34 DATA SEQUENCE KVQLKGRDLL TLKNFTGEEI KYMLWLSADL KFRIKQKGEY LPLLQGKSLG DATA SEQUENCE MIFEKRSTRT RLSTETGFAL LGGHPCFLTT QDIHLGVNES LTDTARVLSS DATA SEQUENCE MADAVLARVY KQSDLDTLAK EASIPIINGL SDLYHPIQIL ADYLTLQEHY DATA SEQUENCE SSLKGLTLSW IGDGNNILHS IMMSAAKFGM HLQAATPKGY EPDASVTKLA DATA SEQUENCE EQYAKENGTK LLLTNDPLEA AHGGNVLITD TWISMGREEE KKKRLQAFQG DATA SEQUENCE YQVTMKTAKV AASDWTFLHC LPRKPEEVDD EVFYSPRSLV FPEAENRKWT DATA SEQUENCE IMAVMVSLLT DYSPQLQKPK F 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.552 176.600 -0.079 0.000 0.988 34 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 34 K CB 0.000 32.501 32.500 0.002 0.000 1.064 35 V N 2.998 122.829 119.914 -0.138 0.000 2.530 35 V HA 0.487 4.614 4.120 0.012 0.000 0.282 35 V C -0.510 175.414 176.094 -0.283 0.000 1.048 35 V CA -0.126 62.043 62.300 -0.218 0.000 0.997 35 V CB 0.814 32.440 31.823 -0.329 0.000 0.987 35 V HN 0.576 nan 8.190 nan 0.000 0.477 36 Q N 4.552 124.243 119.800 -0.182 0.000 2.337 36 Q HA 0.493 4.840 4.340 0.012 0.000 0.264 36 Q C -0.058 175.894 176.000 -0.080 0.000 1.007 36 Q CA -0.285 55.434 55.803 -0.140 0.000 0.727 36 Q CB 1.857 30.541 28.738 -0.090 0.000 1.256 36 Q HN 0.677 nan 8.270 nan 0.000 0.467 37 L N 0.829 122.022 121.223 -0.049 0.000 2.731 37 L HA 0.284 4.631 4.340 0.012 0.000 0.240 37 L C 0.601 177.512 176.870 0.069 0.000 1.120 37 L CA -0.142 54.730 54.840 0.055 0.000 0.913 37 L CB 0.389 42.538 42.059 0.149 0.000 1.213 37 L HN 0.401 nan 8.230 nan 0.000 0.515 38 K N 1.252 121.675 120.400 0.040 0.000 2.447 38 K HA 0.176 4.504 4.320 0.012 0.000 0.281 38 K C 1.119 177.745 176.600 0.042 0.000 1.031 38 K CA 1.060 57.377 56.287 0.049 0.000 1.019 38 K CB 0.354 32.874 32.500 0.034 0.000 0.918 38 K HN 0.234 nan 8.250 nan 0.000 0.476 39 G N 3.567 112.401 108.800 0.056 0.000 2.217 39 G HA2 -0.278 3.690 3.960 0.012 0.000 0.246 39 G HA3 -0.278 3.690 3.960 0.012 0.000 0.246 39 G C 0.116 175.045 174.900 0.050 0.000 0.990 39 G CA -0.046 45.082 45.100 0.047 0.000 0.627 39 G HN 0.641 nan 8.290 nan 0.000 0.522 40 R N 0.953 121.492 120.500 0.065 0.000 2.679 40 R HA 0.425 4.772 4.340 0.012 0.000 0.269 40 R C -0.259 176.107 176.300 0.110 0.000 1.076 40 R CA -0.221 55.922 56.100 0.072 0.000 1.160 40 R CB 0.414 30.765 30.300 0.086 0.000 1.054 40 R HN 0.258 nan 8.270 nan 0.000 0.507 41 D N 1.110 121.573 120.400 0.104 0.000 2.348 41 D HA 0.215 4.862 4.640 0.012 0.000 0.249 41 D C -0.382 176.059 176.300 0.235 0.000 1.110 41 D CA -0.211 53.864 54.000 0.125 0.000 0.967 41 D CB 1.354 42.204 40.800 0.083 0.000 1.139 41 D HN 0.182 nan 8.370 nan 0.000 0.466 42 L N 2.197 123.535 121.223 0.191 0.000 2.462 42 L HA 0.207 4.555 4.340 0.012 0.000 0.255 42 L C 0.400 177.340 176.870 0.117 0.000 1.076 42 L CA -0.262 54.700 54.840 0.204 0.000 0.920 42 L CB 0.312 42.385 42.059 0.025 0.000 1.214 42 L HN 0.264 nan 8.230 nan 0.000 0.472 43 L N 1.409 122.722 121.223 0.149 0.000 2.470 43 L HA 0.304 4.651 4.340 0.012 0.000 0.219 43 L C 0.684 177.587 176.870 0.055 0.000 1.071 43 L CA 0.508 55.405 54.840 0.095 0.000 0.850 43 L CB 0.533 42.648 42.059 0.094 0.000 1.040 43 L HN 0.541 nan 8.230 nan 0.000 0.475 44 T N -1.751 112.810 114.554 0.012 0.000 2.977 44 T HA 0.256 4.613 4.350 0.012 0.000 0.345 44 T C -0.207 174.484 174.700 -0.015 0.000 1.562 44 T CA -0.579 61.405 62.100 -0.192 0.000 1.090 44 T CB 1.327 69.787 68.868 -0.680 0.000 1.383 44 T HN -0.201 nan 8.240 nan 0.000 0.484 45 L N 3.415 124.580 121.223 -0.096 0.000 2.465 45 L HA 0.196 4.543 4.340 0.012 0.000 0.224 45 L C 2.451 179.376 176.870 0.090 0.000 1.145 45 L CA 1.692 56.544 54.840 0.020 0.000 0.834 45 L CB -0.681 41.335 42.059 -0.072 0.000 0.944 45 L HN 0.823 nan 8.230 nan 0.000 0.451 46 K N -1.648 118.753 120.400 0.002 0.000 2.283 46 K HA -0.082 4.245 4.320 0.012 0.000 0.202 46 K C 1.094 177.751 176.600 0.095 0.000 1.048 46 K CA 1.235 57.582 56.287 0.099 0.000 0.948 46 K CB -0.210 32.339 32.500 0.082 0.000 0.742 46 K HN 0.191 nan 8.250 nan 0.000 0.458 47 N N 0.060 118.807 118.700 0.078 0.000 2.383 47 N HA 0.086 4.833 4.740 0.012 0.000 0.192 47 N C -1.021 174.300 175.510 -0.316 0.000 1.141 47 N CA 0.353 53.350 53.050 -0.088 0.000 0.851 47 N CB 0.144 38.543 38.487 -0.147 0.000 0.976 47 N HN 0.109 nan 8.380 nan 0.000 0.465 48 F N 0.243 120.160 119.950 -0.054 0.000 2.540 48 F HA 0.254 4.788 4.527 0.012 0.000 0.317 48 F C 0.977 176.717 175.800 -0.100 0.000 1.104 48 F CA -1.179 56.785 58.000 -0.059 0.000 0.913 48 F CB 1.281 40.255 39.000 -0.044 0.000 1.170 48 F HN -0.244 nan 8.300 nan 0.000 0.450 49 T N -1.127 113.451 114.554 0.040 0.000 2.828 49 T HA 0.342 4.699 4.350 0.012 0.000 0.290 49 T C 1.369 176.014 174.700 -0.091 0.000 1.019 49 T CA -0.141 61.928 62.100 -0.052 0.000 1.031 49 T CB 1.354 70.186 68.868 -0.060 0.000 1.001 49 T HN 0.731 nan 8.240 nan 0.000 0.531 50 G N 0.063 108.737 108.800 -0.210 0.000 2.440 50 G HA2 -0.223 3.744 3.960 0.012 0.000 0.218 50 G HA3 -0.223 3.744 3.960 0.012 0.000 0.218 50 G C 1.366 176.050 174.900 -0.361 0.000 1.154 50 G CA 0.950 45.804 45.100 -0.410 0.000 0.767 50 G HN 0.802 nan 8.290 nan 0.000 0.552 51 E N 0.571 120.664 120.200 -0.178 0.000 2.106 51 E HA -0.039 4.318 4.350 0.012 0.000 0.192 51 E C 2.442 179.060 176.600 0.030 0.000 0.984 51 E CA 1.146 57.502 56.400 -0.075 0.000 0.806 51 E CB -0.138 29.546 29.700 -0.027 0.000 0.750 51 E HN 0.631 nan 8.360 nan 0.000 0.458 52 E N -0.376 119.859 120.200 0.059 0.000 2.107 52 E HA -0.108 4.249 4.350 0.012 0.000 0.191 52 E C 2.074 178.796 176.600 0.203 0.000 0.982 52 E CA 1.073 57.586 56.400 0.187 0.000 0.809 52 E CB -0.073 29.798 29.700 0.285 0.000 0.756 52 E HN 0.348 nan 8.360 nan 0.000 0.459 53 I N 1.102 121.725 120.570 0.088 0.000 2.353 53 I HA -0.225 3.952 4.170 0.012 0.000 0.248 53 I C 2.148 178.314 176.117 0.082 0.000 1.119 53 I CA 1.003 62.350 61.300 0.078 0.000 1.417 53 I CB -0.166 37.917 38.000 0.138 0.000 1.078 53 I HN -0.018 nan 8.210 nan 0.000 0.421 54 K N 0.134 120.463 120.400 -0.118 0.000 2.097 54 K HA -0.221 4.107 4.320 0.012 0.000 0.206 54 K C 2.180 178.854 176.600 0.124 0.000 1.049 54 K CA 1.475 57.574 56.287 -0.312 0.000 0.933 54 K CB -0.296 31.893 32.500 -0.518 0.000 0.717 54 K HN 0.245 nan 8.250 nan 0.000 0.442 55 Y N 1.411 121.809 120.300 0.163 0.000 2.181 55 Y HA -0.186 4.371 4.550 0.012 0.000 0.288 55 Y C 2.018 178.052 175.900 0.223 0.000 1.146 55 Y CA 1.545 59.819 58.100 0.291 0.000 1.164 55 Y CB -0.060 38.505 38.460 0.174 0.000 0.982 55 Y HN -0.041 nan 8.280 nan 0.000 0.515 56 M N -0.617 119.062 119.600 0.132 0.000 2.159 56 M HA -0.222 4.266 4.480 0.012 0.000 0.263 56 M C 2.024 178.363 176.300 0.065 0.000 1.063 56 M CA 1.549 56.873 55.300 0.040 0.000 1.110 56 M CB -0.395 32.233 32.600 0.048 0.000 1.374 56 M HN 0.315 nan 8.290 nan 0.000 0.411 57 L N -1.657 119.662 121.223 0.159 0.000 2.156 57 L HA -0.178 4.169 4.340 0.012 0.000 0.208 57 L C 2.390 179.494 176.870 0.389 0.000 1.095 57 L CA 0.668 55.669 54.840 0.268 0.000 0.770 57 L CB -0.745 41.512 42.059 0.331 0.000 0.914 57 L HN 0.503 nan 8.230 nan 0.000 0.439 58 W N 1.222 122.630 121.300 0.180 0.000 2.354 58 W HA -0.195 4.472 4.660 0.012 0.000 0.315 58 W C 2.231 178.730 176.519 -0.033 0.000 1.206 58 W CA 1.152 58.557 57.345 0.100 0.000 1.290 58 W CB -0.701 28.792 29.460 0.055 0.000 1.152 58 W HN -0.000 nan 8.180 nan 0.000 0.489 59 L N 0.621 121.771 121.223 -0.123 0.000 2.079 59 L HA -0.259 4.088 4.340 0.012 0.000 0.210 59 L C 2.483 179.376 176.870 0.038 0.000 1.081 59 L CA 2.002 56.733 54.840 -0.182 0.000 0.752 59 L CB -0.780 41.106 42.059 -0.288 0.000 0.896 59 L HN -0.100 nan 8.230 nan 0.000 0.433 60 S N -0.050 115.709 115.700 0.098 0.000 2.359 60 S HA -0.209 4.268 4.470 0.012 0.000 0.224 60 S C 2.060 176.752 174.600 0.153 0.000 1.035 60 S CA 1.313 59.610 58.200 0.163 0.000 1.018 60 S CB -0.355 62.955 63.200 0.183 0.000 0.876 60 S HN 0.613 nan 8.310 nan 0.000 0.448 61 A N 1.374 124.287 122.820 0.156 0.000 1.930 61 A HA -0.159 4.168 4.320 0.012 0.000 0.217 61 A C 1.882 179.534 177.584 0.115 0.000 1.175 61 A CA 1.924 54.028 52.037 0.111 0.000 0.627 61 A CB -0.799 18.280 19.000 0.133 0.000 0.815 61 A HN 0.530 nan 8.150 nan 0.000 0.443 62 D N -0.788 119.711 120.400 0.165 0.000 2.097 62 D HA -0.130 4.517 4.640 0.012 0.000 0.197 62 D C 1.704 178.095 176.300 0.151 0.000 0.984 62 D CA 1.050 55.163 54.000 0.187 0.000 0.826 62 D CB -0.125 40.774 40.800 0.165 0.000 0.973 62 D HN 0.176 nan 8.370 nan 0.000 0.460 63 L N 0.833 122.116 121.223 0.099 0.000 2.046 63 L HA -0.046 4.302 4.340 0.012 0.000 0.208 63 L C 2.290 179.118 176.870 -0.071 0.000 1.077 63 L CA 1.539 56.415 54.840 0.060 0.000 0.747 63 L CB -0.868 41.264 42.059 0.121 0.000 0.896 63 L HN 0.070 nan 8.230 nan 0.000 0.432 64 K N -1.348 118.908 120.400 -0.240 0.000 2.026 64 K HA -0.242 4.085 4.320 0.012 0.000 0.208 64 K C 2.277 178.584 176.600 -0.488 0.000 1.048 64 K CA 1.500 57.255 56.287 -0.886 0.000 0.929 64 K CB -0.303 31.692 32.500 -0.843 0.000 0.713 64 K HN 0.142 nan 8.250 nan 0.000 0.439 65 F N 1.885 121.657 119.950 -0.296 0.000 2.075 65 F HA -0.140 4.394 4.527 0.012 0.000 0.297 65 F C 2.121 177.838 175.800 -0.139 0.000 1.113 65 F CA 1.534 59.424 58.000 -0.183 0.000 1.218 65 F CB -0.157 38.789 39.000 -0.090 0.000 0.984 65 F HN -0.048 nan 8.300 nan 0.000 0.472 66 R N 0.117 120.523 120.500 -0.157 0.000 2.073 66 R HA -0.135 4.212 4.340 0.012 0.000 0.234 66 R C 2.270 178.448 176.300 -0.204 0.000 1.134 66 R CA 2.152 58.127 56.100 -0.209 0.000 0.952 66 R CB -0.562 29.718 30.300 -0.032 0.000 0.850 66 R HN 0.372 nan 8.270 nan 0.000 0.433 67 I N 0.117 120.595 120.570 -0.154 0.000 2.385 67 I HA -0.155 4.022 4.170 0.012 0.000 0.244 67 I C 2.580 178.643 176.117 -0.091 0.000 1.089 67 I CA 0.824 62.089 61.300 -0.059 0.000 1.410 67 I CB -0.189 37.877 38.000 0.109 0.000 1.117 67 I HN 0.055 nan 8.210 nan 0.000 0.429 68 K N 0.413 120.658 120.400 -0.258 0.000 2.025 68 K HA -0.166 4.161 4.320 0.012 0.000 0.207 68 K C 2.224 178.724 176.600 -0.167 0.000 1.049 68 K CA 1.290 57.466 56.287 -0.184 0.000 0.933 68 K CB 0.189 32.449 32.500 -0.401 0.000 0.714 68 K HN 0.213 nan 8.250 nan 0.000 0.438 69 Q N 0.300 119.944 119.800 -0.260 0.000 2.107 69 Q HA -0.019 4.328 4.340 0.012 0.000 0.195 69 Q C 1.761 177.582 176.000 -0.299 0.000 0.964 69 Q CA 1.205 56.856 55.803 -0.253 0.000 0.833 69 Q CB -0.016 28.556 28.738 -0.277 0.000 0.910 69 Q HN 0.219 nan 8.270 nan 0.000 0.465 70 K N -0.039 120.100 120.400 -0.435 0.000 2.418 70 K HA 0.084 4.411 4.320 0.012 0.000 0.195 70 K C 0.726 177.225 176.600 -0.168 0.000 1.035 70 K CA 0.558 56.648 56.287 -0.329 0.000 1.003 70 K CB 0.174 32.421 32.500 -0.422 0.000 0.793 70 K HN 0.412 nan 8.250 nan 0.000 0.494 71 G N 2.344 111.067 108.800 -0.128 0.000 2.160 71 G HA2 -0.285 3.682 3.960 0.012 0.000 0.251 71 G HA3 -0.285 3.682 3.960 0.012 0.000 0.251 71 G C -0.468 174.426 174.900 -0.010 0.000 1.008 71 G CA 0.107 45.180 45.100 -0.046 0.000 0.724 71 G HN 0.376 nan 8.290 nan 0.000 0.514 72 E N -0.997 119.186 120.200 -0.028 0.000 2.390 72 E HA 0.401 4.758 4.350 0.012 0.000 0.261 72 E C -0.419 176.229 176.600 0.080 0.000 1.076 72 E CA -0.638 55.771 56.400 0.014 0.000 0.905 72 E CB 0.877 30.562 29.700 -0.025 0.000 0.984 72 E HN 0.300 nan 8.360 nan 0.000 0.427 73 Y N 2.960 123.246 120.300 -0.023 0.000 2.353 73 Y HA 0.289 4.846 4.550 0.011 0.000 0.340 73 Y C -1.053 174.829 175.900 -0.031 0.000 0.972 73 Y CA -0.671 57.417 58.100 -0.020 0.000 1.157 73 Y CB 0.382 38.833 38.460 -0.015 0.000 1.157 73 Y HN 0.336 nan 8.280 nan 0.000 0.495 74 L N 9.979 130.865 121.223 -0.561 0.000 2.356 74 L HA 0.370 4.717 4.340 0.012 0.000 0.264 74 L C -2.155 174.344 176.870 -0.617 0.000 1.029 74 L CA -1.755 52.810 54.840 -0.458 0.000 0.897 74 L CB 1.398 43.268 42.059 -0.315 0.000 1.256 74 L HN 0.557 nan 8.230 nan 0.000 0.444 75 P HA 0.097 nan 4.420 nan 0.000 0.220 75 P C 0.930 178.077 177.300 -0.257 0.000 1.778 75 P CA -0.106 62.733 63.100 -0.436 0.000 0.912 75 P CB 0.248 31.814 31.700 -0.223 0.000 1.861 76 L N -0.421 120.626 121.223 -0.294 0.000 2.275 76 L HA -0.039 4.308 4.340 0.012 0.000 0.215 76 L C 1.759 178.512 176.870 -0.195 0.000 1.119 76 L CA 1.178 55.878 54.840 -0.233 0.000 0.790 76 L CB -0.296 41.573 42.059 -0.316 0.000 0.919 76 L HN 0.156 nan 8.230 nan 0.000 0.443 77 L N -0.527 120.543 121.223 -0.255 0.000 3.017 77 L HA 0.206 4.553 4.340 0.012 0.000 0.255 77 L C 0.578 177.346 176.870 -0.170 0.000 1.247 77 L CA -0.251 54.427 54.840 -0.270 0.000 1.038 77 L CB 0.125 41.832 42.059 -0.587 0.000 1.380 77 L HN 0.208 nan 8.230 nan 0.000 0.548 78 Q N 0.911 120.650 119.800 -0.101 0.000 2.337 78 Q HA 0.218 4.565 4.340 0.012 0.000 0.270 78 Q C 1.218 177.224 176.000 0.010 0.000 1.002 78 Q CA 1.073 56.861 55.803 -0.025 0.000 0.888 78 Q CB 0.744 29.478 28.738 -0.007 0.000 1.222 78 Q HN 0.454 nan 8.270 nan 0.000 0.400 79 G N 2.817 111.645 108.800 0.047 0.000 2.148 79 G HA2 -0.208 3.759 3.960 0.012 0.000 0.254 79 G HA3 -0.208 3.759 3.960 0.012 0.000 0.254 79 G C -0.412 174.542 174.900 0.090 0.000 0.981 79 G CA 0.234 45.372 45.100 0.062 0.000 0.670 79 G HN 0.495 nan 8.290 nan 0.000 0.528 80 K N 0.334 120.806 120.400 0.120 0.000 2.221 80 K HA 0.790 5.117 4.320 0.012 0.000 0.243 80 K C 0.151 176.978 176.600 0.377 0.000 0.968 80 K CA -0.013 56.398 56.287 0.207 0.000 0.846 80 K CB 2.004 34.626 32.500 0.203 0.000 1.141 80 K HN 0.661 nan 8.250 nan 0.000 0.434 81 S N 0.318 116.231 115.700 0.355 0.000 2.599 81 S HA 0.700 5.177 4.470 0.012 0.000 0.287 81 S C -1.071 173.511 174.600 -0.031 0.000 1.105 81 S CA -0.946 57.417 58.200 0.272 0.000 0.899 81 S CB 1.570 64.880 63.200 0.184 0.000 1.100 81 S HN 0.412 nan 8.310 nan 0.000 0.482 82 L N 1.474 122.437 121.223 -0.433 0.000 2.362 82 L HA 0.810 5.157 4.340 0.012 0.000 0.275 82 L C 0.038 176.749 176.870 -0.264 0.000 0.998 82 L CA -0.072 54.415 54.840 -0.588 0.000 0.820 82 L CB 1.526 42.795 42.059 -1.317 0.000 1.270 82 L HN 1.032 nan 8.230 nan 0.000 0.415 83 G N 5.764 114.478 108.800 -0.143 0.000 2.327 83 G HA2 0.493 4.460 3.960 0.012 0.000 0.302 83 G HA3 0.493 4.460 3.960 0.012 0.000 0.302 83 G C -0.544 174.329 174.900 -0.044 0.000 1.113 83 G CA -0.574 44.489 45.100 -0.062 0.000 0.921 83 G HN 0.575 nan 8.290 nan 0.000 0.425 84 M N 3.843 123.459 119.600 0.027 0.000 2.055 84 M HA 0.346 4.834 4.480 0.012 0.000 0.346 84 M C -0.449 175.944 176.300 0.156 0.000 1.074 84 M CA -0.168 55.221 55.300 0.147 0.000 1.009 84 M CB 1.428 34.273 32.600 0.408 0.000 1.423 84 M HN 0.255 nan 8.290 nan 0.000 0.410 85 I N 3.428 123.992 120.570 -0.010 0.000 2.315 85 I HA 0.344 4.521 4.170 0.012 0.000 0.291 85 I C -0.987 175.040 176.117 -0.150 0.000 1.006 85 I CA -0.222 61.048 61.300 -0.051 0.000 1.265 85 I CB 0.611 38.564 38.000 -0.078 0.000 1.387 85 I HN 0.500 nan 8.210 nan 0.000 0.475 86 F N 4.814 124.696 119.950 -0.113 0.000 2.445 86 F HA 0.317 4.849 4.527 0.009 0.000 0.348 86 F C 1.060 176.835 175.800 -0.042 0.000 1.125 86 F CA -0.475 57.502 58.000 -0.038 0.000 0.983 86 F CB 1.479 40.525 39.000 0.077 0.000 1.198 86 F HN 0.466 nan 8.300 nan 0.000 0.436 87 E N 2.062 122.316 120.200 0.090 0.000 2.474 87 E HA 0.120 4.478 4.350 0.012 0.000 0.195 87 E C -0.161 176.523 176.600 0.141 0.000 1.039 87 E CA 0.290 56.765 56.400 0.125 0.000 0.881 87 E CB 0.609 30.409 29.700 0.167 0.000 0.970 87 E HN 0.502 nan 8.360 nan 0.000 0.486 88 K N 0.310 120.774 120.400 0.107 0.000 2.480 88 K HA 0.426 4.754 4.320 0.012 0.000 0.258 88 K C -0.553 176.154 176.600 0.179 0.000 0.990 88 K CA -0.836 55.493 56.287 0.069 0.000 0.857 88 K CB 2.307 34.741 32.500 -0.111 0.000 1.384 88 K HN -0.162 nan 8.250 nan 0.000 0.446 89 R N 0.530 121.102 120.500 0.121 0.000 2.784 89 R HA 0.240 4.587 4.340 0.012 0.000 0.266 89 R C -0.280 176.097 176.300 0.128 0.000 1.044 89 R CA 0.231 56.398 56.100 0.112 0.000 1.151 89 R CB 0.839 31.176 30.300 0.063 0.000 1.037 89 R HN 0.506 nan 8.270 nan 0.000 0.478 90 S N -0.576 115.164 115.700 0.067 0.000 2.560 90 S HA 0.217 4.694 4.470 0.012 0.000 0.283 90 S C -0.285 174.288 174.600 -0.044 0.000 1.141 90 S CA -0.717 57.520 58.200 0.062 0.000 0.902 90 S CB 1.860 65.181 63.200 0.201 0.000 1.104 90 S HN 0.593 nan 8.310 nan 0.000 0.454 91 T N 3.900 118.449 114.554 -0.009 0.000 3.151 91 T HA 0.194 4.551 4.350 0.012 0.000 0.239 91 T C 1.757 176.442 174.700 -0.025 0.000 0.979 91 T CA 0.226 62.302 62.100 -0.040 0.000 1.194 91 T CB -0.188 68.677 68.868 -0.005 0.000 0.982 91 T HN 0.543 nan 8.240 nan 0.000 0.428 92 R N 1.053 121.571 120.500 0.029 0.000 2.066 92 R HA 0.020 4.367 4.340 0.012 0.000 0.232 92 R C 2.645 178.976 176.300 0.053 0.000 1.131 92 R CA 1.721 57.843 56.100 0.038 0.000 0.955 92 R CB -0.654 29.685 30.300 0.065 0.000 0.851 92 R HN 0.244 nan 8.270 nan 0.000 0.432 93 T N 0.595 115.222 114.554 0.123 0.000 2.746 93 T HA -0.157 4.200 4.350 0.012 0.000 0.267 93 T C 1.709 176.524 174.700 0.193 0.000 1.039 93 T CA 1.562 63.781 62.100 0.199 0.000 1.142 93 T CB -0.189 68.873 68.868 0.323 0.000 0.866 93 T HN 0.131 nan 8.240 nan 0.000 0.444 94 R N 1.274 121.812 120.500 0.064 0.000 2.082 94 R HA 0.056 4.403 4.340 0.012 0.000 0.234 94 R C 2.261 178.468 176.300 -0.155 0.000 1.136 94 R CA 1.577 57.555 56.100 -0.203 0.000 0.935 94 R CB -1.093 28.895 30.300 -0.520 0.000 0.842 94 R HN 0.369 nan 8.270 nan 0.000 0.430 95 L N 0.510 121.652 121.223 -0.135 0.000 2.046 95 L HA -0.160 4.187 4.340 0.012 0.000 0.208 95 L C 2.561 179.379 176.870 -0.088 0.000 1.077 95 L CA 1.748 56.518 54.840 -0.118 0.000 0.747 95 L CB -0.549 41.452 42.059 -0.098 0.000 0.896 95 L HN 0.478 nan 8.230 nan 0.000 0.432 96 S N -1.694 113.967 115.700 -0.064 0.000 2.368 96 S HA -0.186 4.291 4.470 0.012 0.000 0.225 96 S C 1.901 176.469 174.600 -0.053 0.000 1.030 96 S CA 1.716 59.863 58.200 -0.088 0.000 0.999 96 S CB -0.790 62.370 63.200 -0.067 0.000 0.844 96 S HN 0.353 nan 8.310 nan 0.000 0.459 97 T N 1.796 116.358 114.554 0.012 0.000 2.770 97 T HA -0.005 4.352 4.350 0.012 0.000 0.263 97 T C 1.823 176.556 174.700 0.056 0.000 1.039 97 T CA 1.450 63.587 62.100 0.062 0.000 1.142 97 T CB -0.367 68.576 68.868 0.124 0.000 0.868 97 T HN 0.647 nan 8.240 nan 0.000 0.435 98 E N 0.671 120.871 120.200 0.000 0.000 2.028 98 E HA -0.155 4.202 4.350 0.012 0.000 0.191 98 E C 2.444 179.040 176.600 -0.007 0.000 0.988 98 E CA 1.659 58.045 56.400 -0.023 0.000 0.799 98 E CB -0.049 29.589 29.700 -0.103 0.000 0.755 98 E HN 0.617 nan 8.360 nan 0.000 0.447 99 T N -2.416 112.111 114.554 -0.044 0.000 2.904 99 T HA 0.006 4.363 4.350 0.012 0.000 0.267 99 T C 1.926 176.596 174.700 -0.049 0.000 1.059 99 T CA 0.958 63.028 62.100 -0.049 0.000 1.137 99 T CB -0.427 68.391 68.868 -0.084 0.000 0.879 99 T HN 0.216 nan 8.240 nan 0.000 0.467 100 G N 0.163 108.926 108.800 -0.062 0.000 2.404 100 G HA2 -0.058 3.909 3.960 0.012 0.000 0.215 100 G HA3 -0.058 3.909 3.960 0.012 0.000 0.215 100 G C 1.244 176.144 174.900 0.000 0.000 1.174 100 G CA 0.435 45.489 45.100 -0.076 0.000 0.780 100 G HN 0.459 nan 8.290 nan 0.000 0.537 101 F N 2.142 122.056 119.950 -0.061 0.000 2.146 101 F HA 0.108 4.643 4.527 0.014 0.000 0.298 101 F C 2.845 178.627 175.800 -0.031 0.000 1.096 101 F CA 1.282 59.258 58.000 -0.040 0.000 1.275 101 F CB -0.067 38.914 39.000 -0.032 0.000 1.008 101 F HN 0.221 nan 8.300 nan 0.000 0.480 102 A N -0.378 122.516 122.820 0.124 0.000 1.969 102 A HA -0.136 4.191 4.320 0.012 0.000 0.218 102 A C 2.001 179.609 177.584 0.040 0.000 1.169 102 A CA 1.370 53.454 52.037 0.078 0.000 0.635 102 A CB -1.057 17.987 19.000 0.072 0.000 0.810 102 A HN 0.413 nan 8.150 nan 0.000 0.445 103 L N -0.464 120.764 121.223 0.010 0.000 2.191 103 L HA 0.020 4.367 4.340 0.012 0.000 0.212 103 L C 1.609 178.433 176.870 -0.078 0.000 1.103 103 L CA 1.464 56.321 54.840 0.028 0.000 0.769 103 L CB -0.360 41.697 42.059 -0.002 0.000 0.908 103 L HN 0.384 nan 8.230 nan 0.000 0.438 104 L N -0.846 120.270 121.223 -0.178 0.000 2.629 104 L HA 0.311 4.658 4.340 0.012 0.000 0.230 104 L C 1.457 178.153 176.870 -0.290 0.000 1.151 104 L CA 0.487 55.145 54.840 -0.304 0.000 0.924 104 L CB -0.611 41.245 42.059 -0.337 0.000 1.137 104 L HN 0.450 nan 8.230 nan 0.000 0.457 105 G N -0.429 108.288 108.800 -0.138 0.000 2.176 105 G HA2 -0.223 3.744 3.960 0.012 0.000 0.253 105 G HA3 -0.223 3.744 3.960 0.012 0.000 0.253 105 G C 0.521 175.411 174.900 -0.017 0.000 0.979 105 G CA -0.177 44.912 45.100 -0.018 0.000 0.641 105 G HN 0.525 nan 8.290 nan 0.000 0.530 106 G N -1.148 107.579 108.800 -0.122 0.000 2.522 106 G HA2 0.562 4.529 3.960 0.012 0.000 0.304 106 G HA3 0.562 4.529 3.960 0.012 0.000 0.304 106 G C -0.695 174.424 174.900 0.365 0.000 1.210 106 G CA -0.223 44.897 45.100 0.033 0.000 0.960 106 G HN 0.697 nan 8.290 nan 0.000 0.497 107 H N 0.869 120.196 119.070 0.427 0.000 2.595 107 H HA 0.497 5.060 4.556 0.011 0.000 0.313 107 H C -2.259 173.186 175.328 0.194 0.000 1.023 107 H CA -1.717 54.497 56.048 0.277 0.000 1.218 107 H CB 1.977 31.831 29.762 0.154 0.000 1.403 107 H HN 0.235 nan 8.280 nan 0.000 0.477 108 P HA 0.137 nan 4.420 nan 0.000 0.290 108 P C -0.876 176.196 177.300 -0.380 0.000 1.276 108 P CA -0.497 62.380 63.100 -0.373 0.000 0.808 108 P CB 1.113 32.700 31.700 -0.188 0.000 0.966 109 C N 6.103 125.329 119.300 -0.123 0.000 2.316 109 C HA 0.525 4.992 4.460 0.012 0.000 0.324 109 C C -0.581 174.475 174.990 0.110 0.000 1.226 109 C CA -0.953 58.090 59.018 0.042 0.000 1.450 109 C CB -1.370 26.434 27.740 0.107 0.000 2.123 109 C HN 0.560 nan 8.230 nan 0.000 0.454 110 F N 7.524 127.462 119.950 -0.020 0.000 2.413 110 F HA 0.627 5.158 4.527 0.006 0.000 0.359 110 F C -0.543 175.271 175.800 0.023 0.000 1.122 110 F CA -0.628 57.371 58.000 -0.003 0.000 1.160 110 F CB 0.420 39.378 39.000 -0.071 0.000 1.146 110 F HN 0.504 nan 8.300 nan 0.000 0.514 111 L N 6.418 127.414 121.223 -0.377 0.000 2.333 111 L HA 0.520 4.867 4.340 0.012 0.000 0.280 111 L C 0.143 176.724 176.870 -0.481 0.000 1.004 111 L CA -0.725 53.910 54.840 -0.341 0.000 0.820 111 L CB 1.812 43.789 42.059 -0.137 0.000 1.247 111 L HN 0.631 nan 8.230 nan 0.000 0.416 112 T N -2.495 111.800 114.554 -0.431 0.000 2.949 112 T HA 0.273 4.630 4.350 0.012 0.000 0.287 112 T C 1.009 175.627 174.700 -0.137 0.000 1.034 112 T CA -0.504 61.421 62.100 -0.291 0.000 1.018 112 T CB 1.689 70.402 68.868 -0.258 0.000 1.135 112 T HN 0.483 nan 8.240 nan 0.000 0.532 113 T N 1.231 115.745 114.554 -0.066 0.000 2.737 113 T HA -0.153 4.204 4.350 0.012 0.000 0.269 113 T C 1.818 176.494 174.700 -0.039 0.000 1.040 113 T CA 1.927 64.009 62.100 -0.029 0.000 1.142 113 T CB -0.388 68.487 68.868 0.013 0.000 0.861 113 T HN 0.678 nan 8.240 nan 0.000 0.456 114 Q N 0.604 120.379 119.800 -0.042 0.000 2.369 114 Q HA 0.026 4.373 4.340 0.012 0.000 0.206 114 Q C 1.764 177.727 176.000 -0.062 0.000 0.963 114 Q CA 0.849 56.629 55.803 -0.038 0.000 0.894 114 Q CB 0.105 28.831 28.738 -0.021 0.000 0.965 114 Q HN 0.483 nan 8.270 nan 0.000 0.475 115 D N -0.204 120.142 120.400 -0.090 0.000 2.394 115 D HA 0.113 4.761 4.640 0.012 0.000 0.226 115 D C 0.902 177.103 176.300 -0.166 0.000 0.990 115 D CA 0.207 54.141 54.000 -0.111 0.000 0.902 115 D CB 0.546 41.284 40.800 -0.103 0.000 1.038 115 D HN 0.313 nan 8.370 nan 0.000 0.499 116 I N -1.604 118.872 120.570 -0.157 0.000 2.918 116 I HA 0.244 4.421 4.170 0.012 0.000 0.316 116 I C 1.291 177.296 176.117 -0.188 0.000 1.001 116 I CA -0.578 60.607 61.300 -0.191 0.000 1.142 116 I CB 1.093 39.035 38.000 -0.097 0.000 1.356 116 I HN -0.200 nan 8.210 nan 0.000 0.524 117 H N 1.882 120.943 119.070 -0.014 0.000 2.529 117 H HA 0.250 4.814 4.556 0.014 0.000 0.277 117 H C 0.819 176.140 175.328 -0.011 0.000 0.999 117 H CA 0.189 56.231 56.048 -0.011 0.000 1.256 117 H CB 0.087 29.845 29.762 -0.008 0.000 1.402 117 H HN 0.456 nan 8.280 nan 0.000 0.566 118 L N 0.635 121.910 121.223 0.086 0.000 2.653 118 L HA -0.153 4.194 4.340 0.012 0.000 0.288 118 L C 1.508 178.399 176.870 0.034 0.000 1.243 118 L CA 1.292 56.161 54.840 0.048 0.000 0.906 118 L CB 0.269 42.341 42.059 0.021 0.000 1.154 118 L HN 0.590 nan 8.230 nan 0.000 0.498 119 G N 2.291 111.107 108.800 0.027 0.000 3.757 119 G HA2 -0.362 3.605 3.960 0.012 0.000 0.215 119 G HA3 -0.362 3.605 3.960 0.012 0.000 0.215 119 G C 0.599 175.508 174.900 0.015 0.000 1.411 119 G CA 0.842 45.951 45.100 0.014 0.000 0.896 119 G HN 0.757 nan 8.290 nan 0.000 0.581 120 V N 1.064 120.993 119.914 0.025 0.000 2.267 120 V HA 0.119 4.246 4.120 0.012 0.000 0.228 120 V C 1.940 178.052 176.094 0.030 0.000 1.040 120 V CA 2.856 65.172 62.300 0.027 0.000 1.010 120 V CB -1.027 30.815 31.823 0.033 0.000 0.649 120 V HN 0.580 nan 8.190 nan 0.000 0.464 121 N N 0.268 118.999 118.700 0.052 0.000 2.515 121 N HA 0.099 4.846 4.740 0.012 0.000 0.185 121 N C 0.355 175.851 175.510 -0.024 0.000 1.109 121 N CA 0.503 53.557 53.050 0.007 0.000 0.903 121 N CB 0.183 38.662 38.487 -0.013 0.000 0.969 121 N HN 0.742 nan 8.380 nan 0.000 0.450 122 E N 0.281 120.490 120.200 0.015 0.000 2.343 122 E HA 0.198 4.555 4.350 0.012 0.000 0.278 122 E C -1.029 175.578 176.600 0.013 0.000 0.910 122 E CA -0.681 55.722 56.400 0.004 0.000 0.757 122 E CB 1.397 31.110 29.700 0.021 0.000 1.218 122 E HN 0.097 nan 8.360 nan 0.000 0.435 123 S N 2.685 118.387 115.700 0.003 0.000 2.603 123 S HA 0.119 4.596 4.470 0.012 0.000 0.268 123 S C 0.962 175.568 174.600 0.010 0.000 1.317 123 S CA -0.611 57.592 58.200 0.005 0.000 1.012 123 S CB 1.162 64.362 63.200 -0.000 0.000 0.926 123 S HN 0.600 nan 8.310 nan 0.000 0.539 124 L N 2.071 123.300 121.223 0.009 0.000 2.141 124 L HA 0.032 4.379 4.340 0.012 0.000 0.209 124 L C 2.503 179.378 176.870 0.009 0.000 1.094 124 L CA 2.004 56.850 54.840 0.010 0.000 0.763 124 L CB -1.412 40.653 42.059 0.010 0.000 0.908 124 L HN 0.984 nan 8.230 nan 0.000 0.437 125 T N -0.571 113.987 114.554 0.007 0.000 2.708 125 T HA -0.158 4.200 4.350 0.012 0.000 0.266 125 T C 1.428 176.132 174.700 0.006 0.000 1.037 125 T CA 1.657 63.761 62.100 0.006 0.000 1.146 125 T CB -0.247 68.624 68.868 0.004 0.000 0.865 125 T HN 0.361 nan 8.240 nan 0.000 0.435 126 D N 0.713 121.116 120.400 0.005 0.000 2.117 126 D HA -0.039 4.608 4.640 0.012 0.000 0.198 126 D C 2.369 178.676 176.300 0.011 0.000 0.982 126 D CA 1.099 55.102 54.000 0.005 0.000 0.828 126 D CB -0.678 40.122 40.800 -0.001 0.000 0.967 126 D HN 0.306 nan 8.370 nan 0.000 0.464 127 T N 0.690 115.253 114.554 0.015 0.000 2.720 127 T HA -0.139 4.218 4.350 0.012 0.000 0.268 127 T C 2.004 176.713 174.700 0.014 0.000 1.037 127 T CA 1.527 63.639 62.100 0.020 0.000 1.144 127 T CB -0.297 68.584 68.868 0.021 0.000 0.864 127 T HN 0.195 nan 8.240 nan 0.000 0.444 128 A N 1.698 124.525 122.820 0.011 0.000 1.902 128 A HA -0.108 4.219 4.320 0.012 0.000 0.217 128 A C 2.400 179.991 177.584 0.011 0.000 1.181 128 A CA 1.327 53.370 52.037 0.010 0.000 0.623 128 A CB -0.457 18.549 19.000 0.009 0.000 0.818 128 A HN 0.386 nan 8.150 nan 0.000 0.443 129 R N -0.855 119.651 120.500 0.011 0.000 2.092 129 R HA -0.039 4.308 4.340 0.012 0.000 0.231 129 R C 2.027 178.336 176.300 0.014 0.000 1.119 129 R CA 1.303 57.410 56.100 0.011 0.000 0.970 129 R CB -0.444 29.861 30.300 0.009 0.000 0.864 129 R HN 0.397 nan 8.270 nan 0.000 0.440 130 V N 1.496 121.419 119.914 0.015 0.000 2.358 130 V HA -0.207 3.920 4.120 0.012 0.000 0.246 130 V C 2.281 178.387 176.094 0.019 0.000 1.047 130 V CA 1.496 63.807 62.300 0.018 0.000 1.035 130 V CB -0.326 31.510 31.823 0.022 0.000 0.658 130 V HN 0.276 nan 8.190 nan 0.000 0.452 131 L N -0.328 120.905 121.223 0.017 0.000 2.079 131 L HA -0.180 4.167 4.340 0.012 0.000 0.210 131 L C 2.625 179.505 176.870 0.017 0.000 1.081 131 L CA 1.582 56.431 54.840 0.014 0.000 0.752 131 L CB -0.567 41.496 42.059 0.007 0.000 0.896 131 L HN 0.298 nan 8.230 nan 0.000 0.433 132 S N -0.462 115.249 115.700 0.018 0.000 2.383 132 S HA -0.184 4.293 4.470 0.012 0.000 0.229 132 S C 2.096 176.710 174.600 0.024 0.000 1.030 132 S CA 1.693 59.906 58.200 0.021 0.000 1.002 132 S CB -0.214 62.998 63.200 0.019 0.000 0.829 132 S HN 0.653 nan 8.310 nan 0.000 0.467 133 S N 0.070 115.783 115.700 0.022 0.000 2.501 133 S HA 0.230 4.707 4.470 0.012 0.000 0.220 133 S C 1.523 176.139 174.600 0.027 0.000 0.997 133 S CA 0.218 58.432 58.200 0.023 0.000 0.919 133 S CB -0.173 63.039 63.200 0.019 0.000 0.778 133 S HN 0.392 nan 8.310 nan 0.000 0.523 134 M N 0.711 120.328 119.600 0.027 0.000 2.491 134 M HA 0.449 4.936 4.480 0.012 0.000 0.259 134 M C 0.707 177.030 176.300 0.039 0.000 1.163 134 M CA 0.237 55.556 55.300 0.031 0.000 1.109 134 M CB 0.723 33.340 32.600 0.028 0.000 1.353 134 M HN 0.459 nan 8.290 nan 0.000 0.500 135 A N -0.373 122.469 122.820 0.037 0.000 2.435 135 A HA 0.436 4.763 4.320 0.012 0.000 0.296 135 A C -0.342 177.273 177.584 0.051 0.000 1.147 135 A CA -0.675 51.387 52.037 0.041 0.000 0.775 135 A CB 1.028 20.036 19.000 0.013 0.000 1.340 135 A HN 0.177 nan 8.150 nan 0.000 0.427 136 D N -0.230 120.214 120.400 0.074 0.000 2.366 136 D HA 0.388 5.036 4.640 0.012 0.000 0.205 136 D C 0.515 176.864 176.300 0.082 0.000 1.022 136 D CA 1.486 55.542 54.000 0.093 0.000 0.868 136 D CB 0.778 41.668 40.800 0.149 0.000 0.953 136 D HN 0.746 nan 8.370 nan 0.000 0.514 137 A N 0.027 122.874 122.820 0.045 0.000 2.586 137 A HA 0.545 4.873 4.320 0.012 0.000 0.290 137 A C -1.584 175.982 177.584 -0.031 0.000 1.086 137 A CA -0.531 51.521 52.037 0.026 0.000 0.665 137 A CB 1.540 20.578 19.000 0.064 0.000 1.279 137 A HN -0.101 nan 8.150 nan 0.000 0.423 138 V N 0.727 120.627 119.914 -0.023 0.000 2.588 138 V HA 0.635 4.762 4.120 0.012 0.000 0.304 138 V C -0.762 175.304 176.094 -0.046 0.000 1.042 138 V CA -0.408 61.866 62.300 -0.043 0.000 0.877 138 V CB 1.581 33.388 31.823 -0.027 0.000 0.996 138 V HN 0.906 nan 8.190 nan 0.000 0.425 139 L N 4.365 125.547 121.223 -0.068 0.000 2.313 139 L HA 0.954 5.301 4.340 0.012 0.000 0.283 139 L C -0.125 176.644 176.870 -0.169 0.000 1.013 139 L CA -0.157 54.632 54.840 -0.085 0.000 0.816 139 L CB 1.462 43.488 42.059 -0.055 0.000 1.236 139 L HN 0.779 nan 8.230 nan 0.000 0.419 140 A N 5.369 128.069 122.820 -0.200 0.000 2.353 140 A HA 0.581 4.908 4.320 0.012 0.000 0.299 140 A C -0.873 176.511 177.584 -0.333 0.000 1.089 140 A CA -0.703 51.172 52.037 -0.270 0.000 0.736 140 A CB 1.069 19.985 19.000 -0.141 0.000 1.195 140 A HN 0.793 nan 8.150 nan 0.000 0.447 141 R N 2.354 122.526 120.500 -0.546 0.000 2.198 141 R HA 0.572 4.919 4.340 0.012 0.000 0.339 141 R C -0.465 175.675 176.300 -0.267 0.000 1.020 141 R CA -0.174 55.658 56.100 -0.446 0.000 0.864 141 R CB 0.522 30.469 30.300 -0.589 0.000 1.105 141 R HN 0.811 nan 8.270 nan 0.000 0.463 142 V N 1.558 121.352 119.914 -0.200 0.000 3.164 142 V HA 0.478 4.605 4.120 0.012 0.000 0.313 142 V C -0.224 175.766 176.094 -0.172 0.000 1.188 142 V CA -0.711 61.525 62.300 -0.105 0.000 1.058 142 V CB 1.355 33.162 31.823 -0.025 0.000 1.110 142 V HN 0.718 nan 8.190 nan 0.000 0.453 143 Y N 0.118 120.398 120.300 -0.033 0.000 2.217 143 Y HA 0.372 4.926 4.550 0.006 0.000 0.286 143 Y C 1.457 177.344 175.900 -0.022 0.000 1.117 143 Y CA 0.746 58.833 58.100 -0.023 0.000 1.113 143 Y CB 0.118 38.570 38.460 -0.013 0.000 1.053 143 Y HN 0.456 nan 8.280 nan 0.000 0.501 144 K N 1.724 122.224 120.400 0.166 0.000 2.339 144 K HA 0.003 4.330 4.320 0.012 0.000 0.286 144 K C 0.683 177.314 176.600 0.051 0.000 1.050 144 K CA -0.114 56.223 56.287 0.083 0.000 0.956 144 K CB 1.325 33.864 32.500 0.065 0.000 0.990 144 K HN 0.126 nan 8.250 nan 0.000 0.475 145 Q N 2.183 122.006 119.800 0.039 0.000 2.170 145 Q HA -0.169 4.178 4.340 0.012 0.000 0.203 145 Q C 1.613 177.647 176.000 0.057 0.000 0.976 145 Q CA 2.177 58.014 55.803 0.057 0.000 0.858 145 Q CB 0.012 28.789 28.738 0.065 0.000 0.907 145 Q HN 0.736 nan 8.270 nan 0.000 0.433 146 S N -0.595 115.131 115.700 0.043 0.000 2.419 146 S HA -0.147 4.330 4.470 0.012 0.000 0.233 146 S C 1.297 175.917 174.600 0.032 0.000 1.016 146 S CA 1.185 59.407 58.200 0.036 0.000 0.974 146 S CB -0.316 62.900 63.200 0.026 0.000 0.786 146 S HN 0.361 nan 8.310 nan 0.000 0.492 147 D N 1.950 122.369 120.400 0.033 0.000 2.144 147 D HA 0.051 4.698 4.640 0.012 0.000 0.200 147 D C 1.864 178.177 176.300 0.023 0.000 0.978 147 D CA 0.837 54.853 54.000 0.027 0.000 0.833 147 D CB -0.390 40.429 40.800 0.031 0.000 0.961 147 D HN 0.395 nan 8.370 nan 0.000 0.470 148 L N 0.656 121.896 121.223 0.028 0.000 2.141 148 L HA -0.126 4.222 4.340 0.012 0.000 0.209 148 L C 1.818 178.709 176.870 0.035 0.000 1.094 148 L CA 0.831 55.688 54.840 0.028 0.000 0.763 148 L CB -0.212 41.871 42.059 0.041 0.000 0.908 148 L HN -0.071 nan 8.230 nan 0.000 0.437 149 D N -0.497 119.927 120.400 0.040 0.000 2.117 149 D HA -0.138 4.510 4.640 0.012 0.000 0.198 149 D C 2.180 178.496 176.300 0.026 0.000 0.982 149 D CA 1.623 55.645 54.000 0.037 0.000 0.828 149 D CB -0.198 40.626 40.800 0.039 0.000 0.967 149 D HN 0.226 nan 8.370 nan 0.000 0.464 150 T N 1.492 116.059 114.554 0.022 0.000 2.708 150 T HA -0.124 4.233 4.350 0.012 0.000 0.266 150 T C 1.911 176.620 174.700 0.015 0.000 1.037 150 T CA 0.400 62.510 62.100 0.016 0.000 1.146 150 T CB -0.261 68.615 68.868 0.014 0.000 0.865 150 T HN -0.011 nan 8.240 nan 0.000 0.435 151 L N 1.260 122.492 121.223 0.015 0.000 2.042 151 L HA 0.003 4.350 4.340 0.012 0.000 0.210 151 L C 2.709 179.588 176.870 0.015 0.000 1.076 151 L CA 1.739 56.586 54.840 0.012 0.000 0.749 151 L CB -1.310 40.753 42.059 0.008 0.000 0.893 151 L HN 0.268 nan 8.230 nan 0.000 0.432 152 A N -1.225 121.607 122.820 0.020 0.000 1.930 152 A HA -0.223 4.104 4.320 0.012 0.000 0.217 152 A C 2.441 180.036 177.584 0.018 0.000 1.175 152 A CA 1.720 53.770 52.037 0.023 0.000 0.627 152 A CB -0.445 18.572 19.000 0.029 0.000 0.815 152 A HN 0.414 nan 8.150 nan 0.000 0.443 153 K N -0.588 119.822 120.400 0.016 0.000 2.057 153 K HA -0.130 4.197 4.320 0.012 0.000 0.206 153 K C 1.502 178.109 176.600 0.011 0.000 1.050 153 K CA 1.431 57.725 56.287 0.012 0.000 0.935 153 K CB -0.063 32.443 32.500 0.011 0.000 0.715 153 K HN 0.312 nan 8.250 nan 0.000 0.439 154 E N 0.189 120.396 120.200 0.011 0.000 2.299 154 E HA 0.052 4.409 4.350 0.012 0.000 0.193 154 E C 0.138 176.745 176.600 0.011 0.000 0.998 154 E CA 0.280 56.686 56.400 0.010 0.000 0.851 154 E CB 0.398 30.103 29.700 0.009 0.000 0.795 154 E HN 0.318 nan 8.360 nan 0.000 0.492 155 A N 1.091 123.919 122.820 0.013 0.000 2.303 155 A HA 0.324 4.651 4.320 0.012 0.000 0.317 155 A C 0.882 178.476 177.584 0.017 0.000 1.149 155 A CA -0.176 51.870 52.037 0.015 0.000 0.822 155 A CB 0.726 19.735 19.000 0.015 0.000 1.131 155 A HN 0.067 nan 8.150 nan 0.000 0.493 156 S N 0.810 116.520 115.700 0.018 0.000 2.614 156 S HA 0.337 4.814 4.470 0.012 0.000 0.230 156 S C 0.293 174.908 174.600 0.025 0.000 0.952 156 S CA 0.045 58.256 58.200 0.020 0.000 0.949 156 S CB -1.228 61.982 63.200 0.018 0.000 0.786 156 S HN 0.790 nan 8.310 nan 0.000 0.478 157 I N -2.604 117.983 120.570 0.028 0.000 2.797 157 I HA 0.686 4.863 4.170 0.012 0.000 0.307 157 I C -3.203 172.938 176.117 0.039 0.000 1.033 157 I CA -3.313 58.008 61.300 0.036 0.000 1.071 157 I CB 1.093 39.115 38.000 0.037 0.000 1.255 157 I HN -0.276 nan 8.210 nan 0.000 0.445 158 P HA 0.141 nan 4.420 nan 0.000 0.264 158 P C -0.939 176.389 177.300 0.046 0.000 1.193 158 P CA 0.192 63.327 63.100 0.058 0.000 0.763 158 P CB 0.244 31.990 31.700 0.077 0.000 0.810 159 I N 5.013 125.610 120.570 0.045 0.000 2.362 159 I HA 0.317 4.494 4.170 0.012 0.000 0.289 159 I C 0.225 176.365 176.117 0.038 0.000 0.994 159 I CA -0.759 60.558 61.300 0.030 0.000 1.158 159 I CB 0.940 38.955 38.000 0.025 0.000 1.315 159 I HN 0.209 nan 8.210 nan 0.000 0.451 160 I N 5.934 126.516 120.570 0.020 0.000 2.404 160 I HA 0.280 4.457 4.170 0.012 0.000 0.293 160 I C 0.529 176.644 176.117 -0.004 0.000 0.992 160 I CA -0.463 60.849 61.300 0.020 0.000 1.149 160 I CB 1.006 39.018 38.000 0.021 0.000 1.315 160 I HN 0.400 nan 8.210 nan 0.000 0.446 161 N N 4.117 122.826 118.700 0.014 0.000 2.452 161 N HA 0.140 4.887 4.740 0.012 0.000 0.266 161 N C 0.818 176.330 175.510 0.002 0.000 1.175 161 N CA 0.182 53.239 53.050 0.011 0.000 0.945 161 N CB 1.349 39.873 38.487 0.062 0.000 1.063 161 N HN 0.818 nan 8.380 nan 0.000 0.472 162 G N 2.806 111.553 108.800 -0.087 0.000 3.337 162 G HA2 0.341 4.308 3.960 0.012 0.000 0.246 162 G HA3 0.341 4.308 3.960 0.012 0.000 0.246 162 G C 0.139 174.926 174.900 -0.187 0.000 1.131 162 G CA -0.112 44.918 45.100 -0.116 0.000 0.773 162 G HN 0.689 nan 8.290 nan 0.000 0.544 163 L N 0.060 121.153 121.223 -0.216 0.000 5.553 163 L HA 0.067 4.415 4.340 0.012 0.000 0.247 163 L C -0.589 176.144 176.870 -0.228 0.000 1.141 163 L CA 0.108 54.701 54.840 -0.412 0.000 0.691 163 L CB -0.669 40.945 42.059 -0.741 0.000 1.340 163 L HN 0.352 nan 8.230 nan 0.000 0.163 164 S N 1.679 117.301 115.700 -0.129 0.000 2.745 164 S HA 0.642 5.119 4.470 0.012 0.000 0.306 164 S C 0.244 174.789 174.600 -0.092 0.000 1.137 164 S CA -0.203 57.942 58.200 -0.093 0.000 0.900 164 S CB 1.817 65.012 63.200 -0.008 0.000 1.176 164 S HN 0.678 nan 8.310 nan 0.000 0.520 165 D N -0.002 120.358 120.400 -0.066 0.000 2.219 165 D HA -0.009 4.639 4.640 0.012 0.000 0.205 165 D C 1.491 177.761 176.300 -0.050 0.000 0.970 165 D CA 0.803 54.777 54.000 -0.043 0.000 0.851 165 D CB -0.207 40.604 40.800 0.017 0.000 0.943 165 D HN 0.363 nan 8.370 nan 0.000 0.488 166 L N -1.303 119.864 121.223 -0.094 0.000 2.221 166 L HA 0.117 4.464 4.340 0.012 0.000 0.202 166 L C -0.411 176.274 176.870 -0.308 0.000 1.074 166 L CA 1.013 55.708 54.840 -0.241 0.000 0.795 166 L CB 0.192 41.981 42.059 -0.450 0.000 0.960 166 L HN -0.172 nan 8.230 nan 0.000 0.458 167 Y N -1.944 118.418 120.300 0.103 0.000 2.553 167 Y HA 0.523 5.080 4.550 0.012 0.000 0.347 167 Y C -0.649 175.317 175.900 0.110 0.000 1.019 167 Y CA -1.253 56.912 58.100 0.107 0.000 1.032 167 Y CB 1.112 39.626 38.460 0.089 0.000 1.284 167 Y HN -0.096 nan 8.280 nan 0.000 0.466 168 H N 3.819 122.987 119.070 0.163 0.000 2.439 168 H HA 0.322 4.886 4.556 0.014 0.000 0.228 168 H C -2.314 173.017 175.328 0.005 0.000 1.423 168 H CA -3.168 52.914 56.048 0.055 0.000 1.386 168 H CB 1.001 30.774 29.762 0.020 0.000 1.641 168 H HN 0.298 nan 8.280 nan 0.000 0.508 169 P HA -0.170 nan 4.420 nan 0.000 0.216 169 P C 1.593 178.780 177.300 -0.189 0.000 1.150 169 P CA 1.321 64.365 63.100 -0.092 0.000 0.843 169 P CB 0.370 32.012 31.700 -0.098 0.000 0.787 170 I N -2.749 117.724 120.570 -0.161 0.000 2.676 170 I HA -0.137 4.040 4.170 0.012 0.000 0.259 170 I C 2.537 178.480 176.117 -0.290 0.000 1.194 170 I CA 1.212 62.402 61.300 -0.183 0.000 1.473 170 I CB -0.961 36.997 38.000 -0.070 0.000 1.096 170 I HN -0.118 nan 8.210 nan 0.000 0.443 171 Q N 2.009 121.481 119.800 -0.545 0.000 2.050 171 Q HA -0.152 4.195 4.340 0.012 0.000 0.202 171 Q C 1.956 177.763 176.000 -0.320 0.000 0.980 171 Q CA 2.082 57.593 55.803 -0.486 0.000 0.840 171 Q CB -0.328 28.013 28.738 -0.662 0.000 0.898 171 Q HN 0.559 nan 8.270 nan 0.000 0.424 172 I N 0.070 120.420 120.570 -0.366 0.000 2.394 172 I HA -0.205 3.972 4.170 0.012 0.000 0.251 172 I C 1.906 177.675 176.117 -0.580 0.000 1.136 172 I CA 0.858 61.848 61.300 -0.517 0.000 1.425 172 I CB -0.414 37.239 38.000 -0.578 0.000 1.079 172 I HN 0.243 nan 8.210 nan 0.000 0.425 173 L N -0.208 120.795 121.223 -0.366 0.000 2.012 173 L HA -0.240 4.107 4.340 0.012 0.000 0.210 173 L C 2.692 179.493 176.870 -0.116 0.000 1.073 173 L CA 1.527 56.232 54.840 -0.225 0.000 0.748 173 L CB -0.975 40.999 42.059 -0.142 0.000 0.891 173 L HN 0.247 nan 8.230 nan 0.000 0.431 174 A N 0.012 122.772 122.820 -0.100 0.000 1.902 174 A HA -0.232 4.095 4.320 0.012 0.000 0.217 174 A C 1.903 179.487 177.584 0.001 0.000 1.181 174 A CA 2.032 54.056 52.037 -0.022 0.000 0.623 174 A CB -0.550 18.430 19.000 -0.033 0.000 0.818 174 A HN 0.373 nan 8.150 nan 0.000 0.443 175 D N -1.032 119.339 120.400 -0.049 0.000 2.104 175 D HA -0.151 4.496 4.640 0.012 0.000 0.194 175 D C 1.678 178.088 176.300 0.184 0.000 0.994 175 D CA 1.415 55.437 54.000 0.036 0.000 0.830 175 D CB -0.450 40.356 40.800 0.010 0.000 0.959 175 D HN 0.541 nan 8.370 nan 0.000 0.452 176 Y N 0.233 120.472 120.300 -0.102 0.000 2.373 176 Y HA 0.035 4.593 4.550 0.013 0.000 0.293 176 Y C 2.161 178.043 175.900 -0.030 0.000 1.129 176 Y CA -0.249 57.759 58.100 -0.153 0.000 1.226 176 Y CB -0.896 37.314 38.460 -0.417 0.000 1.000 176 Y HN -0.037 nan 8.280 nan 0.000 0.549 177 L N -0.224 121.103 121.223 0.174 0.000 2.056 177 L HA -0.146 4.202 4.340 0.012 0.000 0.207 177 L C 2.110 179.071 176.870 0.151 0.000 1.078 177 L CA 2.091 57.039 54.840 0.181 0.000 0.749 177 L CB -1.057 41.100 42.059 0.164 0.000 0.901 177 L HN 0.076 nan 8.230 nan 0.000 0.433 178 T N -0.045 114.587 114.554 0.129 0.000 2.746 178 T HA -0.164 4.193 4.350 0.012 0.000 0.267 178 T C 1.932 176.709 174.700 0.129 0.000 1.039 178 T CA 1.911 64.076 62.100 0.108 0.000 1.142 178 T CB -0.328 68.585 68.868 0.074 0.000 0.866 178 T HN 0.306 nan 8.240 nan 0.000 0.444 179 L N 0.747 122.066 121.223 0.161 0.000 2.109 179 L HA -0.043 4.304 4.340 0.012 0.000 0.207 179 L C 2.995 180.028 176.870 0.271 0.000 1.086 179 L CA 0.915 55.904 54.840 0.248 0.000 0.760 179 L CB -0.519 41.667 42.059 0.212 0.000 0.910 179 L HN 0.182 nan 8.230 nan 0.000 0.437 180 Q N 0.874 120.787 119.800 0.187 0.000 2.079 180 Q HA -0.223 4.124 4.340 0.012 0.000 0.200 180 Q C 1.904 177.959 176.000 0.092 0.000 0.974 180 Q CA 1.717 57.611 55.803 0.152 0.000 0.840 180 Q CB 0.054 28.897 28.738 0.175 0.000 0.898 180 Q HN 0.565 nan 8.270 nan 0.000 0.430 181 E N -1.046 119.204 120.200 0.083 0.000 2.110 181 E HA -0.208 4.150 4.350 0.012 0.000 0.193 181 E C 1.950 178.550 176.600 -0.001 0.000 0.988 181 E CA 1.143 57.561 56.400 0.030 0.000 0.804 181 E CB -0.164 29.561 29.700 0.042 0.000 0.745 181 E HN 0.460 nan 8.360 nan 0.000 0.458 182 H N -0.783 118.242 119.070 -0.074 0.000 2.307 182 H HA -0.096 4.467 4.556 0.012 0.000 0.303 182 H C 1.155 176.309 175.328 -0.289 0.000 1.073 182 H CA 1.606 57.513 56.048 -0.236 0.000 1.338 182 H CB 0.074 29.599 29.762 -0.395 0.000 1.389 182 H HN 0.128 nan 8.280 nan 0.000 0.503 183 Y N -0.534 119.776 120.300 0.016 0.000 2.500 183 Y HA 0.180 4.737 4.550 0.012 0.000 0.270 183 Y C 1.315 177.181 175.900 -0.057 0.000 1.134 183 Y CA 0.623 58.710 58.100 -0.022 0.000 1.293 183 Y CB 0.468 38.962 38.460 0.055 0.000 1.063 183 Y HN 0.125 nan 8.280 nan 0.000 0.534 184 S N -0.350 115.386 115.700 0.060 0.000 3.084 184 S HA -0.191 4.286 4.470 0.012 0.000 0.277 184 S C 0.216 174.807 174.600 -0.016 0.000 1.295 184 S CA 0.795 58.987 58.200 -0.013 0.000 1.170 184 S CB -1.808 61.366 63.200 -0.043 0.000 1.412 184 S HN 0.588 nan 8.310 nan 0.000 0.669 185 S N -1.358 114.372 115.700 0.050 0.000 2.643 185 S HA 0.736 5.213 4.470 0.012 0.000 0.266 185 S C -0.034 174.615 174.600 0.081 0.000 1.130 185 S CA -0.755 57.469 58.200 0.039 0.000 0.817 185 S CB 0.866 64.076 63.200 0.016 0.000 1.107 185 S HN 0.114 nan 8.310 nan 0.000 0.471 186 L N -0.061 121.221 121.223 0.098 0.000 2.730 186 L HA 0.453 4.800 4.340 0.012 0.000 0.236 186 L C 0.988 177.849 176.870 -0.015 0.000 1.061 186 L CA -0.191 54.668 54.840 0.031 0.000 0.898 186 L CB -0.054 42.049 42.059 0.074 0.000 1.270 186 L HN 0.729 nan 8.230 nan 0.000 0.500 187 K N 1.250 121.675 120.400 0.042 0.000 2.491 187 K HA 0.114 4.441 4.320 0.012 0.000 0.279 187 K C 1.011 177.587 176.600 -0.040 0.000 1.026 187 K CA 1.126 57.414 56.287 0.002 0.000 1.070 187 K CB 0.216 32.733 32.500 0.029 0.000 0.887 187 K HN 0.304 nan 8.250 nan 0.000 0.481 188 G N 3.249 111.995 108.800 -0.090 0.000 2.175 188 G HA2 -0.260 3.707 3.960 0.012 0.000 0.244 188 G HA3 -0.260 3.707 3.960 0.012 0.000 0.244 188 G C 0.140 175.033 174.900 -0.011 0.000 0.982 188 G CA 0.027 45.106 45.100 -0.034 0.000 0.641 188 G HN 0.535 nan 8.290 nan 0.000 0.527 189 L N 1.362 122.522 121.223 -0.105 0.000 2.461 189 L HA 0.438 4.785 4.340 0.012 0.000 0.272 189 L C 0.627 177.484 176.870 -0.023 0.000 1.197 189 L CA 0.307 55.071 54.840 -0.127 0.000 0.836 189 L CB 0.805 42.713 42.059 -0.252 0.000 1.105 189 L HN 0.118 nan 8.230 nan 0.000 0.477 190 T N 4.014 118.584 114.554 0.027 0.000 2.758 190 T HA 0.478 4.835 4.350 0.012 0.000 0.285 190 T C -0.112 174.627 174.700 0.064 0.000 0.981 190 T CA -0.496 61.663 62.100 0.098 0.000 0.965 190 T CB 0.680 69.613 68.868 0.109 0.000 0.927 190 T HN 0.260 nan 8.240 nan 0.000 0.448 191 L N 2.838 124.110 121.223 0.081 0.000 2.276 191 L HA 0.463 4.810 4.340 0.012 0.000 0.286 191 L C 0.365 177.332 176.870 0.161 0.000 1.061 191 L CA -0.554 54.353 54.840 0.112 0.000 0.807 191 L CB 1.132 43.257 42.059 0.110 0.000 1.177 191 L HN 0.556 nan 8.230 nan 0.000 0.429 192 S N 3.363 119.169 115.700 0.176 0.000 2.528 192 S HA 0.237 4.714 4.470 0.012 0.000 0.303 192 S C -0.778 173.965 174.600 0.238 0.000 1.123 192 S CA -0.609 57.704 58.200 0.188 0.000 1.138 192 S CB 0.485 63.767 63.200 0.135 0.000 0.984 192 S HN 0.519 nan 8.310 nan 0.000 0.474 193 W N 5.862 127.224 121.300 0.103 0.000 2.316 193 W HA 0.564 5.230 4.660 0.010 0.000 0.311 193 W C -1.697 174.904 176.519 0.136 0.000 1.217 193 W CA -0.696 56.714 57.345 0.109 0.000 1.199 193 W CB 0.364 29.884 29.460 0.099 0.000 1.202 193 W HN 0.419 nan 8.180 nan 0.000 0.528 194 I N 6.594 126.915 120.570 -0.415 0.000 2.478 194 I HA 0.620 4.797 4.170 0.012 0.000 0.287 194 I C 0.496 176.326 176.117 -0.478 0.000 1.042 194 I CA -0.152 61.024 61.300 -0.206 0.000 1.067 194 I CB 1.569 39.563 38.000 -0.009 0.000 1.233 194 I HN 0.643 nan 8.210 nan 0.000 0.431 195 G N 4.553 113.280 108.800 -0.121 0.000 2.403 195 G HA2 -0.020 3.947 3.960 0.012 0.000 0.223 195 G HA3 -0.020 3.947 3.960 0.012 0.000 0.223 195 G C -1.839 173.337 174.900 0.459 0.000 1.287 195 G CA -0.728 44.443 45.100 0.120 0.000 0.982 195 G HN 0.448 nan 8.290 nan 0.000 0.471 196 D N 0.267 121.054 120.400 0.645 0.000 2.313 196 D HA 0.506 5.153 4.640 0.012 0.000 0.247 196 D C 1.062 177.653 176.300 0.485 0.000 1.094 196 D CA 0.746 55.092 54.000 0.577 0.000 0.925 196 D CB 1.215 42.270 40.800 0.424 0.000 1.188 196 D HN 0.840 nan 8.370 nan 0.000 0.430 197 G N 2.615 111.579 108.800 0.273 0.000 3.209 197 G HA2 0.180 4.147 3.960 0.012 0.000 0.274 197 G HA3 0.180 4.147 3.960 0.012 0.000 0.274 197 G C 0.160 174.978 174.900 -0.138 0.000 0.850 197 G CA -0.529 44.603 45.100 0.054 0.000 1.907 197 G HN 0.541 nan 8.290 nan 0.000 0.591 198 N N -0.211 118.355 118.700 -0.223 0.000 2.879 198 N HA 0.154 4.901 4.740 0.012 0.000 0.329 198 N C 1.327 176.512 175.510 -0.542 0.000 1.337 198 N CA -0.667 52.212 53.050 -0.286 0.000 0.844 198 N CB 0.179 38.660 38.487 -0.010 0.000 1.236 198 N HN 0.090 nan 8.380 nan 0.000 0.601 199 N N -0.028 118.516 118.700 -0.261 0.000 2.137 199 N HA -0.165 4.582 4.740 0.012 0.000 0.190 199 N C 1.341 176.819 175.510 -0.052 0.000 1.017 199 N CA 1.415 54.395 53.050 -0.116 0.000 0.859 199 N CB -0.511 37.972 38.487 -0.007 0.000 1.002 199 N HN 0.493 nan 8.380 nan 0.000 0.428 200 I N 0.177 120.687 120.570 -0.100 0.000 2.202 200 I HA -0.083 4.094 4.170 0.012 0.000 0.242 200 I C 2.236 178.133 176.117 -0.367 0.000 1.091 200 I CA 0.632 61.857 61.300 -0.125 0.000 1.368 200 I CB -1.256 36.739 38.000 -0.010 0.000 1.058 200 I HN 0.170 nan 8.210 nan 0.000 0.410 201 L N 0.851 121.609 121.223 -0.776 0.000 2.083 201 L HA -0.199 4.148 4.340 0.012 0.000 0.209 201 L C 2.545 179.247 176.870 -0.279 0.000 1.083 201 L CA 1.926 56.242 54.840 -0.873 0.000 0.752 201 L CB -1.007 40.340 42.059 -1.188 0.000 0.899 201 L HN 0.279 nan 8.230 nan 0.000 0.433 202 H N -1.566 117.411 119.070 -0.156 0.000 2.352 202 H HA -0.124 4.439 4.556 0.012 0.000 0.299 202 H C 2.242 177.652 175.328 0.138 0.000 1.097 202 H CA 1.169 57.239 56.048 0.037 0.000 1.311 202 H CB 0.046 29.856 29.762 0.081 0.000 1.377 202 H HN 0.370 nan 8.280 nan 0.000 0.504 203 S N 0.335 116.173 115.700 0.229 0.000 2.382 203 S HA -0.113 4.364 4.470 0.012 0.000 0.228 203 S C 2.187 176.807 174.600 0.034 0.000 1.027 203 S CA 0.883 59.152 58.200 0.115 0.000 0.991 203 S CB -0.100 63.127 63.200 0.046 0.000 0.823 203 S HN 0.276 nan 8.310 nan 0.000 0.469 204 I N 1.331 121.904 120.570 0.006 0.000 2.226 204 I HA -0.219 3.958 4.170 0.012 0.000 0.245 204 I C 2.351 178.551 176.117 0.138 0.000 1.100 204 I CA 1.249 62.595 61.300 0.077 0.000 1.374 204 I CB -0.345 37.681 38.000 0.043 0.000 1.057 204 I HN 0.286 nan 8.210 nan 0.000 0.413 205 M N -0.562 119.108 119.600 0.117 0.000 2.213 205 M HA -0.194 4.293 4.480 0.012 0.000 0.263 205 M C 1.939 178.388 176.300 0.248 0.000 1.062 205 M CA 1.474 56.875 55.300 0.168 0.000 1.105 205 M CB -0.210 32.482 32.600 0.152 0.000 1.385 205 M HN 0.204 nan 8.290 nan 0.000 0.417 206 M N -0.576 119.158 119.600 0.224 0.000 2.659 206 M HA 0.007 4.494 4.480 0.012 0.000 0.243 206 M C 1.645 178.008 176.300 0.105 0.000 1.111 206 M CA 1.000 56.453 55.300 0.254 0.000 1.070 206 M CB -0.858 31.814 32.600 0.120 0.000 1.525 206 M HN 0.357 nan 8.290 nan 0.000 0.517 207 S N -2.058 113.726 115.700 0.140 0.000 2.692 207 S HA 0.304 4.781 4.470 0.012 0.000 0.269 207 S C 1.860 176.668 174.600 0.348 0.000 1.080 207 S CA 0.265 58.582 58.200 0.196 0.000 1.058 207 S CB -0.191 63.137 63.200 0.213 0.000 0.982 207 S HN 0.239 nan 8.310 nan 0.000 0.534 208 A N 2.506 125.506 122.820 0.300 0.000 1.883 208 A HA 0.284 4.611 4.320 0.012 0.000 0.217 208 A C 2.447 180.101 177.584 0.118 0.000 1.186 208 A CA 2.052 54.194 52.037 0.177 0.000 0.624 208 A CB -1.495 17.575 19.000 0.118 0.000 0.822 208 A HN 1.042 nan 8.150 nan 0.000 0.444 209 A N -0.362 122.521 122.820 0.105 0.000 1.972 209 A HA -0.155 4.172 4.320 0.012 0.000 0.219 209 A C 2.030 179.621 177.584 0.013 0.000 1.169 209 A CA 1.783 53.855 52.037 0.059 0.000 0.635 209 A CB -0.431 18.641 19.000 0.121 0.000 0.810 209 A HN 0.569 nan 8.150 nan 0.000 0.446 210 K N -1.585 118.802 120.400 -0.022 0.000 2.280 210 K HA -0.065 4.262 4.320 0.012 0.000 0.202 210 K C 0.572 177.034 176.600 -0.230 0.000 1.047 210 K CA 1.128 57.325 56.287 -0.151 0.000 0.942 210 K CB -0.208 32.154 32.500 -0.228 0.000 0.739 210 K HN 0.554 nan 8.250 nan 0.000 0.457 211 F N -0.239 119.650 119.950 -0.102 0.000 2.727 211 F HA 0.200 4.734 4.527 0.012 0.000 0.302 211 F C 1.253 176.979 175.800 -0.124 0.000 1.097 211 F CA 0.135 58.065 58.000 -0.117 0.000 1.330 211 F CB 0.857 39.754 39.000 -0.172 0.000 1.084 211 F HN 0.096 nan 8.300 nan 0.000 0.578 212 G N 1.049 109.851 108.800 0.003 0.000 2.160 212 G HA2 -0.314 3.653 3.960 0.012 0.000 0.251 212 G HA3 -0.314 3.653 3.960 0.012 0.000 0.251 212 G C 0.198 174.970 174.900 -0.213 0.000 1.008 212 G CA -0.085 44.966 45.100 -0.081 0.000 0.724 212 G HN 0.261 nan 8.290 nan 0.000 0.514 213 M N -0.012 119.475 119.600 -0.188 0.000 2.363 213 M HA 0.473 4.960 4.480 0.012 0.000 0.343 213 M C 0.474 176.595 176.300 -0.298 0.000 1.165 213 M CA -0.694 54.433 55.300 -0.288 0.000 1.046 213 M CB 1.027 33.495 32.600 -0.219 0.000 1.648 213 M HN 0.306 nan 8.290 nan 0.000 0.452 214 H N 1.574 120.651 119.070 0.012 0.000 2.505 214 H HA 0.566 5.129 4.556 0.012 0.000 0.351 214 H C -0.881 174.478 175.328 0.051 0.000 1.151 214 H CA -0.543 55.527 56.048 0.036 0.000 1.339 214 H CB 1.207 30.988 29.762 0.031 0.000 1.483 214 H HN 0.447 nan 8.280 nan 0.000 0.558 215 L N 1.997 123.334 121.223 0.190 0.000 2.409 215 L HA 0.345 4.692 4.340 0.012 0.000 0.272 215 L C -1.262 175.703 176.870 0.158 0.000 0.980 215 L CA -0.596 54.340 54.840 0.159 0.000 0.826 215 L CB 1.573 43.717 42.059 0.143 0.000 1.268 215 L HN 0.729 nan 8.230 nan 0.000 0.407 216 Q N 3.894 123.792 119.800 0.164 0.000 2.309 216 Q HA 0.668 5.015 4.340 0.012 0.000 0.270 216 Q C -0.987 175.134 176.000 0.202 0.000 1.023 216 Q CA -0.497 55.400 55.803 0.157 0.000 0.758 216 Q CB 2.657 31.476 28.738 0.135 0.000 1.247 216 Q HN 0.669 nan 8.270 nan 0.000 0.455 217 A N 1.687 124.633 122.820 0.209 0.000 2.343 217 A HA 0.842 5.169 4.320 0.012 0.000 0.308 217 A C -1.047 176.700 177.584 0.272 0.000 1.092 217 A CA -0.551 51.666 52.037 0.300 0.000 0.751 217 A CB 1.307 20.467 19.000 0.266 0.000 1.203 217 A HN 0.683 nan 8.150 nan 0.000 0.452 218 A N 2.262 125.270 122.820 0.314 0.000 2.303 218 A HA 0.823 5.150 4.320 0.012 0.000 0.320 218 A C 0.244 178.020 177.584 0.319 0.000 1.192 218 A CA 0.120 52.320 52.037 0.271 0.000 0.821 218 A CB 0.494 19.630 19.000 0.227 0.000 1.188 218 A HN 1.679 nan 8.150 nan 0.000 0.492 219 T N 0.370 115.051 114.554 0.212 0.000 2.916 219 T HA 0.787 5.144 4.350 0.012 0.000 0.292 219 T C -3.136 171.433 174.700 -0.218 0.000 1.055 219 T CA -2.306 59.800 62.100 0.009 0.000 1.009 219 T CB 1.624 70.545 68.868 0.088 0.000 1.118 219 T HN 0.264 nan 8.240 nan 0.000 0.497 220 P HA 0.199 nan 4.420 nan 0.000 0.269 220 P C -0.431 176.780 177.300 -0.148 0.000 1.217 220 P CA -0.444 62.271 63.100 -0.642 0.000 0.783 220 P CB 0.364 31.309 31.700 -1.258 0.000 0.898 221 K N 1.325 121.692 120.400 -0.055 0.000 2.412 221 K HA 0.258 4.585 4.320 0.012 0.000 0.281 221 K C 1.238 177.831 176.600 -0.012 0.000 1.027 221 K CA 1.088 57.369 56.287 -0.010 0.000 0.989 221 K CB -0.525 31.972 32.500 -0.004 0.000 0.935 221 K HN 0.768 nan 8.250 nan 0.000 0.475 222 G N 3.129 111.882 108.800 -0.079 0.000 2.199 222 G HA2 -0.280 3.687 3.960 0.012 0.000 0.254 222 G HA3 -0.280 3.687 3.960 0.012 0.000 0.254 222 G C 0.030 174.668 174.900 -0.437 0.000 0.982 222 G CA 0.290 45.248 45.100 -0.237 0.000 0.632 222 G HN 0.679 nan 8.290 nan 0.000 0.529 223 Y N 1.362 121.605 120.300 -0.095 0.000 2.713 223 Y HA 0.501 5.058 4.550 0.011 0.000 0.269 223 Y C 0.818 176.706 175.900 -0.020 0.000 1.106 223 Y CA -0.593 57.475 58.100 -0.054 0.000 1.174 223 Y CB 0.450 38.835 38.460 -0.124 0.000 1.186 223 Y HN 0.240 nan 8.280 nan 0.000 0.555 224 E N 2.199 122.437 120.200 0.063 0.000 2.392 224 E HA 0.109 4.466 4.350 0.012 0.000 0.259 224 E C -2.210 174.446 176.600 0.093 0.000 1.108 224 E CA -1.734 54.709 56.400 0.072 0.000 0.916 224 E CB -0.101 29.624 29.700 0.042 0.000 0.989 224 E HN 0.038 nan 8.360 nan 0.000 0.432 225 P HA -0.066 nan 4.420 nan 0.000 0.268 225 P C -0.573 176.839 177.300 0.187 0.000 1.208 225 P CA -0.046 63.182 63.100 0.213 0.000 0.777 225 P CB 0.475 32.293 31.700 0.196 0.000 0.875 226 D N 0.539 121.095 120.400 0.260 0.000 2.586 226 D HA 0.078 4.725 4.640 0.012 0.000 0.234 226 D C 1.524 177.807 176.300 -0.029 0.000 1.132 226 D CA 0.605 54.612 54.000 0.012 0.000 0.860 226 D CB 0.382 41.054 40.800 -0.213 0.000 1.159 226 D HN 0.318 nan 8.370 nan 0.000 0.490 227 A N 2.767 125.574 122.820 -0.022 0.000 1.978 227 A HA -0.219 4.108 4.320 0.012 0.000 0.220 227 A C 2.173 179.733 177.584 -0.040 0.000 1.170 227 A CA 2.046 54.070 52.037 -0.022 0.000 0.636 227 A CB -0.602 18.386 19.000 -0.020 0.000 0.810 227 A HN 0.614 nan 8.150 nan 0.000 0.448 228 S N -0.540 115.124 115.700 -0.059 0.000 2.383 228 S HA -0.098 4.379 4.470 0.012 0.000 0.227 228 S C 1.731 176.288 174.600 -0.071 0.000 1.026 228 S CA 1.310 59.474 58.200 -0.061 0.000 0.981 228 S CB -0.856 62.311 63.200 -0.055 0.000 0.818 228 S HN 0.253 nan 8.310 nan 0.000 0.472 229 V N 2.294 122.145 119.914 -0.105 0.000 2.307 229 V HA -0.149 3.978 4.120 0.012 0.000 0.245 229 V C 2.895 178.967 176.094 -0.036 0.000 1.045 229 V CA 2.255 64.503 62.300 -0.086 0.000 1.024 229 V CB -1.553 30.114 31.823 -0.259 0.000 0.651 229 V HN 0.566 nan 8.190 nan 0.000 0.449 230 T N -0.499 114.042 114.554 -0.021 0.000 2.720 230 T HA -0.274 4.083 4.350 0.012 0.000 0.268 230 T C 1.971 176.657 174.700 -0.024 0.000 1.037 230 T CA 1.890 63.993 62.100 0.004 0.000 1.144 230 T CB -0.221 68.656 68.868 0.016 0.000 0.864 230 T HN 0.405 nan 8.240 nan 0.000 0.444 231 K N 0.167 120.540 120.400 -0.046 0.000 2.057 231 K HA -0.062 4.265 4.320 0.012 0.000 0.207 231 K C 2.192 178.721 176.600 -0.119 0.000 1.049 231 K CA 0.992 57.241 56.287 -0.063 0.000 0.931 231 K CB -0.254 32.210 32.500 -0.059 0.000 0.714 231 K HN 0.148 nan 8.250 nan 0.000 0.440 232 L N 0.778 121.900 121.223 -0.168 0.000 2.156 232 L HA 0.000 4.348 4.340 0.012 0.000 0.208 232 L C 2.092 178.674 176.870 -0.480 0.000 1.095 232 L CA 1.716 56.340 54.840 -0.360 0.000 0.770 232 L CB -0.662 41.204 42.059 -0.322 0.000 0.914 232 L HN 0.170 nan 8.230 nan 0.000 0.439 233 A N -0.940 121.775 122.820 -0.175 0.000 1.972 233 A HA -0.210 4.117 4.320 0.012 0.000 0.219 233 A C 2.159 179.757 177.584 0.023 0.000 1.169 233 A CA 1.639 53.684 52.037 0.013 0.000 0.635 233 A CB -0.490 18.564 19.000 0.090 0.000 0.810 233 A HN 0.562 nan 8.150 nan 0.000 0.446 234 E N -0.770 119.418 120.200 -0.020 0.000 2.077 234 E HA -0.251 4.106 4.350 0.012 0.000 0.193 234 E C 2.259 178.857 176.600 -0.003 0.000 0.989 234 E CA 1.347 57.748 56.400 0.003 0.000 0.800 234 E CB -0.151 29.544 29.700 -0.009 0.000 0.746 234 E HN 0.807 nan 8.360 nan 0.000 0.452 235 Q N -0.137 119.618 119.800 -0.075 0.000 2.050 235 Q HA -0.205 4.142 4.340 0.012 0.000 0.202 235 Q C 1.774 177.797 176.000 0.038 0.000 0.980 235 Q CA 1.338 57.101 55.803 -0.067 0.000 0.840 235 Q CB -0.046 28.588 28.738 -0.173 0.000 0.898 235 Q HN 0.311 nan 8.270 nan 0.000 0.424 236 Y N 0.044 120.361 120.300 0.028 0.000 2.181 236 Y HA -0.138 4.419 4.550 0.011 0.000 0.288 236 Y C 2.426 178.346 175.900 0.034 0.000 1.146 236 Y CA 0.860 58.978 58.100 0.030 0.000 1.164 236 Y CB -1.132 37.352 38.460 0.040 0.000 0.982 236 Y HN 0.275 nan 8.280 nan 0.000 0.515 237 A N 0.017 122.959 122.820 0.203 0.000 1.902 237 A HA -0.243 4.084 4.320 0.012 0.000 0.217 237 A C 2.351 179.999 177.584 0.106 0.000 1.181 237 A CA 1.993 54.113 52.037 0.139 0.000 0.623 237 A CB -0.661 18.412 19.000 0.122 0.000 0.818 237 A HN 0.423 nan 8.150 nan 0.000 0.443 238 K N -0.244 120.209 120.400 0.088 0.000 2.057 238 K HA -0.163 4.164 4.320 0.012 0.000 0.206 238 K C 1.889 178.528 176.600 0.066 0.000 1.050 238 K CA 1.600 57.927 56.287 0.066 0.000 0.935 238 K CB -0.169 32.358 32.500 0.046 0.000 0.715 238 K HN 0.628 nan 8.250 nan 0.000 0.439 239 E N -0.016 120.234 120.200 0.082 0.000 2.150 239 E HA -0.151 4.206 4.350 0.012 0.000 0.193 239 E C 1.177 177.810 176.600 0.055 0.000 0.985 239 E CA 1.309 57.752 56.400 0.072 0.000 0.814 239 E CB -0.019 29.742 29.700 0.101 0.000 0.752 239 E HN 0.412 nan 8.360 nan 0.000 0.466 240 N N -0.913 117.825 118.700 0.063 0.000 2.236 240 N HA 0.101 4.848 4.740 0.012 0.000 0.196 240 N C 0.384 175.919 175.510 0.042 0.000 1.114 240 N CA 0.460 53.532 53.050 0.037 0.000 0.859 240 N CB 1.442 39.943 38.487 0.023 0.000 0.982 240 N HN 0.158 nan 8.380 nan 0.000 0.493 241 G N 1.247 110.085 108.800 0.062 0.000 2.246 241 G HA2 -0.286 3.681 3.960 0.012 0.000 0.273 241 G HA3 -0.286 3.681 3.960 0.012 0.000 0.273 241 G C 0.162 175.133 174.900 0.119 0.000 1.055 241 G CA 0.811 45.956 45.100 0.076 0.000 0.851 241 G HN 0.436 nan 8.290 nan 0.000 0.500 242 T N -2.865 111.767 114.554 0.129 0.000 2.949 242 T HA 0.765 5.122 4.350 0.012 0.000 0.287 242 T C 0.076 174.933 174.700 0.262 0.000 1.034 242 T CA -0.251 61.985 62.100 0.225 0.000 1.018 242 T CB 2.279 71.175 68.868 0.046 0.000 1.135 242 T HN 0.873 nan 8.240 nan 0.000 0.532 243 K N 0.777 121.426 120.400 0.416 0.000 2.118 243 K HA 0.713 5.040 4.320 0.012 0.000 0.254 243 K C -1.173 175.535 176.600 0.180 0.000 0.961 243 K CA -1.130 55.275 56.287 0.197 0.000 0.876 243 K CB 1.435 33.977 32.500 0.071 0.000 1.077 243 K HN 0.589 nan 8.250 nan 0.000 0.440 244 L N 4.163 125.460 121.223 0.123 0.000 2.439 244 L HA 0.460 4.807 4.340 0.012 0.000 0.270 244 L C -2.004 174.921 176.870 0.092 0.000 0.972 244 L CA -1.152 53.755 54.840 0.113 0.000 0.836 244 L CB 1.805 43.925 42.059 0.101 0.000 1.255 244 L HN 0.842 nan 8.230 nan 0.000 0.404 245 L N 5.928 127.210 121.223 0.098 0.000 2.381 245 L HA 0.597 4.944 4.340 0.012 0.000 0.274 245 L C -1.704 175.225 176.870 0.098 0.000 0.988 245 L CA -0.170 54.721 54.840 0.086 0.000 0.824 245 L CB 1.826 43.935 42.059 0.083 0.000 1.263 245 L HN 0.502 nan 8.230 nan 0.000 0.410 246 L N 4.782 126.056 121.223 0.085 0.000 2.322 246 L HA 0.740 5.087 4.340 0.012 0.000 0.281 246 L C -0.068 176.852 176.870 0.083 0.000 1.014 246 L CA -0.332 54.564 54.840 0.094 0.000 0.815 246 L CB 1.941 44.048 42.059 0.079 0.000 1.247 246 L HN 0.755 nan 8.230 nan 0.000 0.421 247 T N 0.189 114.803 114.554 0.099 0.000 2.812 247 T HA 0.352 4.709 4.350 0.012 0.000 0.294 247 T C -0.057 174.706 174.700 0.104 0.000 1.159 247 T CA -0.532 61.618 62.100 0.084 0.000 1.008 247 T CB 1.635 70.547 68.868 0.073 0.000 1.289 247 T HN 0.574 nan 8.240 nan 0.000 0.514 248 N N 1.209 119.963 118.700 0.090 0.000 2.205 248 N HA 0.137 4.884 4.740 0.012 0.000 0.201 248 N C -0.800 174.779 175.510 0.115 0.000 1.128 248 N CA -0.054 53.075 53.050 0.132 0.000 0.867 248 N CB 0.543 39.087 38.487 0.096 0.000 0.996 248 N HN 0.568 nan 8.380 nan 0.000 0.503 249 D N 1.190 121.615 120.400 0.041 0.000 2.329 249 D HA 0.221 4.868 4.640 0.012 0.000 0.232 249 D C -1.746 174.520 176.300 -0.057 0.000 1.088 249 D CA -2.003 51.968 54.000 -0.048 0.000 0.835 249 D CB 2.511 43.290 40.800 -0.035 0.000 1.078 249 D HN -0.099 nan 8.370 nan 0.000 0.495 250 P HA -0.109 nan 4.420 nan 0.000 0.215 250 P C 1.678 178.944 177.300 -0.056 0.000 1.157 250 P CA 0.951 63.974 63.100 -0.127 0.000 0.874 250 P CB 0.348 31.885 31.700 -0.272 0.000 0.790 251 L N -0.936 120.245 121.223 -0.069 0.000 2.201 251 L HA -0.125 4.222 4.340 0.012 0.000 0.212 251 L C 2.399 179.280 176.870 0.018 0.000 1.105 251 L CA 1.179 56.002 54.840 -0.028 0.000 0.775 251 L CB -0.808 41.225 42.059 -0.045 0.000 0.913 251 L HN -0.013 nan 8.230 nan 0.000 0.440 252 E N 0.514 120.718 120.200 0.008 0.000 2.072 252 E HA -0.176 4.181 4.350 0.012 0.000 0.191 252 E C 2.331 178.980 176.600 0.083 0.000 0.985 252 E CA 1.386 57.808 56.400 0.036 0.000 0.801 252 E CB -0.146 29.565 29.700 0.018 0.000 0.750 252 E HN 0.449 nan 8.360 nan 0.000 0.452 253 A N 1.458 124.326 122.820 0.079 0.000 1.902 253 A HA -0.060 4.267 4.320 0.012 0.000 0.217 253 A C 2.383 180.028 177.584 0.102 0.000 1.181 253 A CA 1.979 54.082 52.037 0.109 0.000 0.623 253 A CB -0.505 18.573 19.000 0.130 0.000 0.818 253 A HN 0.256 nan 8.150 nan 0.000 0.443 254 A N -1.393 121.470 122.820 0.072 0.000 2.066 254 A HA -0.062 4.265 4.320 0.012 0.000 0.218 254 A C 1.303 178.916 177.584 0.048 0.000 1.157 254 A CA 0.487 52.551 52.037 0.046 0.000 0.670 254 A CB -0.736 18.260 19.000 -0.007 0.000 0.804 254 A HN 0.673 nan 8.150 nan 0.000 0.453 255 H N 0.072 119.143 119.070 0.003 0.000 3.145 255 H HA 0.214 4.777 4.556 0.012 0.000 0.288 255 H C 1.442 176.781 175.328 0.017 0.000 0.969 255 H CA 1.104 57.153 56.048 0.002 0.000 1.444 255 H CB -0.006 29.755 29.762 -0.002 0.000 1.500 255 H HN 0.533 nan 8.280 nan 0.000 0.552 256 G N 3.690 112.185 108.800 -0.509 0.000 2.168 256 G HA2 -0.264 3.704 3.960 0.012 0.000 0.263 256 G HA3 -0.264 3.704 3.960 0.012 0.000 0.263 256 G C 0.687 175.534 174.900 -0.089 0.000 0.977 256 G CA 0.344 45.253 45.100 -0.318 0.000 0.659 256 G HN 0.966 nan 8.290 nan 0.000 0.533 257 G N -0.547 108.239 108.800 -0.024 0.000 2.406 257 G HA2 0.449 4.416 3.960 0.012 0.000 0.251 257 G HA3 0.449 4.416 3.960 0.012 0.000 0.251 257 G C 0.801 175.757 174.900 0.093 0.000 1.271 257 G CA 0.195 45.325 45.100 0.050 0.000 0.859 257 G HN 0.230 nan 8.290 nan 0.000 0.540 258 N N 0.072 118.822 118.700 0.082 0.000 2.333 258 N HA -0.049 4.698 4.740 0.012 0.000 0.178 258 N C 0.229 175.867 175.510 0.213 0.000 1.018 258 N CA 0.666 53.780 53.050 0.107 0.000 0.882 258 N CB 0.628 39.058 38.487 -0.095 0.000 0.984 258 N HN 0.241 nan 8.380 nan 0.000 0.434 259 V N 2.470 122.488 119.914 0.173 0.000 2.483 259 V HA 0.363 4.490 4.120 0.012 0.000 0.297 259 V C -0.159 176.064 176.094 0.215 0.000 1.027 259 V CA -0.648 61.782 62.300 0.218 0.000 0.855 259 V CB 2.286 34.199 31.823 0.150 0.000 0.995 259 V HN 0.011 nan 8.190 nan 0.000 0.424 260 L N 6.153 127.551 121.223 0.293 0.000 2.276 260 L HA 0.612 4.959 4.340 0.012 0.000 0.286 260 L C -0.585 176.376 176.870 0.152 0.000 1.061 260 L CA -0.127 54.873 54.840 0.267 0.000 0.807 260 L CB 1.042 43.322 42.059 0.370 0.000 1.177 260 L HN 0.501 nan 8.230 nan 0.000 0.429 261 I N 2.332 122.933 120.570 0.051 0.000 2.533 261 I HA 0.495 4.672 4.170 0.012 0.000 0.290 261 I C -0.150 175.749 176.117 -0.364 0.000 1.056 261 I CA -0.193 61.034 61.300 -0.121 0.000 1.057 261 I CB 2.345 40.437 38.000 0.153 0.000 1.240 261 I HN 0.513 nan 8.210 nan 0.000 0.423 262 T N 2.663 116.924 114.554 -0.489 0.000 2.696 262 T HA 0.587 4.944 4.350 0.012 0.000 0.291 262 T C -2.043 172.199 174.700 -0.765 0.000 1.095 262 T CA -0.213 61.451 62.100 -0.727 0.000 1.026 262 T CB 2.182 70.929 68.868 -0.202 0.000 1.390 262 T HN 0.775 nan 8.240 nan 0.000 0.513 263 D N -0.752 119.267 120.400 -0.635 0.000 2.692 263 D HA 0.321 4.969 4.640 0.012 0.000 0.290 263 D C -0.839 175.359 176.300 -0.170 0.000 1.281 263 D CA -0.193 53.470 54.000 -0.561 0.000 0.804 263 D CB 1.667 42.442 40.800 -0.042 0.000 1.331 263 D HN 0.521 nan 8.370 nan 0.000 0.432 264 T N 0.667 115.207 114.554 -0.024 0.000 2.939 264 T HA 0.012 4.369 4.350 0.012 0.000 0.319 264 T C 0.725 175.440 174.700 0.025 0.000 1.082 264 T CA 0.342 62.415 62.100 -0.045 0.000 1.133 264 T CB 0.135 69.001 68.868 -0.004 0.000 1.019 264 T HN 0.321 nan 8.240 nan 0.000 0.548 265 W N 3.567 124.691 121.300 -0.294 0.000 2.584 265 W HA 0.251 4.918 4.660 0.011 0.000 0.264 265 W C 0.444 176.664 176.519 -0.497 0.000 1.264 265 W CA -0.232 56.715 57.345 -0.663 0.000 1.306 265 W CB -0.579 28.303 29.460 -0.963 0.000 1.110 265 W HN 0.439 nan 8.180 nan 0.000 0.606 266 I N 0.450 120.988 120.570 -0.053 0.000 2.502 266 I HA 0.130 4.307 4.170 0.012 0.000 0.276 266 I C 0.380 176.498 176.117 0.003 0.000 1.057 266 I CA -0.166 61.117 61.300 -0.027 0.000 1.163 266 I CB 0.838 38.829 38.000 -0.015 0.000 1.288 266 I HN -0.400 nan 8.210 nan 0.000 0.479 267 S N 5.292 121.006 115.700 0.023 0.000 2.584 267 S HA 0.379 4.856 4.470 0.012 0.000 0.270 267 S C 0.470 175.085 174.600 0.025 0.000 1.346 267 S CA -0.460 57.757 58.200 0.028 0.000 1.018 267 S CB 0.462 63.682 63.200 0.033 0.000 0.899 267 S HN 0.466 nan 8.310 nan 0.000 0.542 268 M N 2.167 121.770 119.600 0.004 0.000 2.284 268 M HA 0.209 4.696 4.480 0.012 0.000 0.351 268 M C 1.434 177.757 176.300 0.039 0.000 1.443 268 M CA 1.043 56.346 55.300 0.004 0.000 1.031 268 M CB -0.318 32.252 32.600 -0.050 0.000 1.893 268 M HN 1.042 nan 8.290 nan 0.000 0.456 269 G N 2.507 111.387 108.800 0.133 0.000 2.176 269 G HA2 -0.238 3.729 3.960 0.012 0.000 0.232 269 G HA3 -0.238 3.729 3.960 0.012 0.000 0.232 269 G C 0.676 175.667 174.900 0.152 0.000 0.986 269 G CA -0.133 45.120 45.100 0.255 0.000 0.643 269 G HN 0.593 nan 8.290 nan 0.000 0.522 270 R N 0.352 120.913 120.500 0.101 0.000 2.509 270 R HA 0.435 4.782 4.340 0.012 0.000 0.300 270 R C 1.701 178.042 176.300 0.067 0.000 0.985 270 R CA 0.499 56.649 56.100 0.085 0.000 1.092 270 R CB 0.011 30.360 30.300 0.081 0.000 1.237 270 R HN 0.396 nan 8.270 nan 0.000 0.546 271 E N 0.569 120.806 120.200 0.061 0.000 2.267 271 E HA -0.165 4.192 4.350 0.012 0.000 0.197 271 E C 0.972 177.599 176.600 0.045 0.000 0.998 271 E CA 1.044 57.471 56.400 0.047 0.000 0.830 271 E CB 0.050 29.776 29.700 0.043 0.000 0.751 271 E HN 0.359 nan 8.360 nan 0.000 0.491 272 E N 0.668 120.897 120.200 0.049 0.000 2.204 272 E HA -0.173 4.184 4.350 0.012 0.000 0.195 272 E C 0.965 177.596 176.600 0.053 0.000 0.990 272 E CA 0.823 57.250 56.400 0.045 0.000 0.821 272 E CB -0.051 29.673 29.700 0.041 0.000 0.750 272 E HN 0.490 nan 8.360 nan 0.000 0.477 273 E N 0.766 121.005 120.200 0.065 0.000 2.437 273 E HA 0.006 4.364 4.350 0.012 0.000 0.189 273 E C 1.559 178.205 176.600 0.077 0.000 1.054 273 E CA -0.188 56.262 56.400 0.084 0.000 0.874 273 E CB 0.243 30.012 29.700 0.116 0.000 1.011 273 E HN 0.106 nan 8.360 nan 0.000 0.474 274 K N 1.988 122.423 120.400 0.057 0.000 2.020 274 K HA -0.253 4.074 4.320 0.012 0.000 0.212 274 K C 1.838 178.476 176.600 0.064 0.000 1.050 274 K CA 1.519 57.836 56.287 0.050 0.000 0.929 274 K CB 0.113 32.637 32.500 0.039 0.000 0.714 274 K HN -0.060 nan 8.250 nan 0.000 0.443 275 K N 0.507 120.944 120.400 0.062 0.000 2.009 275 K HA -0.166 4.161 4.320 0.012 0.000 0.210 275 K C 2.165 178.812 176.600 0.079 0.000 1.049 275 K CA 1.966 58.293 56.287 0.066 0.000 0.929 275 K CB -0.012 32.521 32.500 0.055 0.000 0.714 275 K HN 0.140 nan 8.250 nan 0.000 0.440 276 K N 0.100 120.555 120.400 0.091 0.000 2.097 276 K HA -0.135 4.192 4.320 0.012 0.000 0.206 276 K C 2.188 178.871 176.600 0.139 0.000 1.049 276 K CA 1.225 57.583 56.287 0.118 0.000 0.933 276 K CB -0.035 32.552 32.500 0.144 0.000 0.717 276 K HN 0.107 nan 8.250 nan 0.000 0.442 277 R N 0.568 121.138 120.500 0.117 0.000 2.093 277 R HA 0.028 4.375 4.340 0.012 0.000 0.224 277 R C 2.285 178.621 176.300 0.059 0.000 1.101 277 R CA 0.691 56.824 56.100 0.054 0.000 0.979 277 R CB -0.167 30.081 30.300 -0.088 0.000 0.877 277 R HN 0.123 nan 8.270 nan 0.000 0.441 278 L N 0.496 121.786 121.223 0.111 0.000 2.131 278 L HA -0.191 4.156 4.340 0.012 0.000 0.210 278 L C 2.672 179.621 176.870 0.132 0.000 1.092 278 L CA 1.299 56.254 54.840 0.192 0.000 0.759 278 L CB -0.308 41.856 42.059 0.174 0.000 0.903 278 L HN 0.299 nan 8.230 nan 0.000 0.435 279 Q N -0.250 119.604 119.800 0.089 0.000 2.062 279 Q HA -0.136 4.211 4.340 0.012 0.000 0.196 279 Q C 2.323 178.337 176.000 0.024 0.000 0.967 279 Q CA 1.352 57.193 55.803 0.064 0.000 0.832 279 Q CB -0.005 28.771 28.738 0.064 0.000 0.899 279 Q HN 0.500 nan 8.270 nan 0.000 0.442 280 A N -0.358 122.465 122.820 0.006 0.000 2.015 280 A HA -0.101 4.226 4.320 0.012 0.000 0.219 280 A C 1.251 178.615 177.584 -0.367 0.000 1.163 280 A CA 0.848 52.816 52.037 -0.116 0.000 0.646 280 A CB -0.393 18.547 19.000 -0.100 0.000 0.806 280 A HN 0.422 nan 8.150 nan 0.000 0.448 281 F N 0.499 120.084 119.950 -0.609 0.000 2.732 281 F HA 0.177 4.712 4.527 0.014 0.000 0.303 281 F C 0.900 176.381 175.800 -0.533 0.000 1.110 281 F CA -0.184 57.230 58.000 -0.978 0.000 1.355 281 F CB -0.137 37.653 39.000 -2.017 0.000 1.081 281 F HN 0.228 nan 8.300 nan 0.000 0.565 282 Q N 0.055 119.832 119.800 -0.038 0.000 2.330 282 Q HA 0.321 4.668 4.340 0.012 0.000 0.279 282 Q C 1.338 177.418 176.000 0.134 0.000 1.024 282 Q CA 1.003 56.870 55.803 0.107 0.000 0.900 282 Q CB 0.444 29.235 28.738 0.089 0.000 1.221 282 Q HN 0.527 nan 8.270 nan 0.000 0.396 283 G N 1.694 110.563 108.800 0.116 0.000 2.175 283 G HA2 -0.300 3.667 3.960 0.012 0.000 0.244 283 G HA3 -0.300 3.667 3.960 0.012 0.000 0.244 283 G C 0.079 174.887 174.900 -0.153 0.000 0.982 283 G CA -0.078 44.999 45.100 -0.037 0.000 0.641 283 G HN 0.687 nan 8.290 nan 0.000 0.527 284 Y N 0.764 121.094 120.300 0.051 0.000 2.524 284 Y HA 0.384 4.941 4.550 0.012 0.000 0.266 284 Y C 1.518 177.607 175.900 0.315 0.000 1.180 284 Y CA 0.300 58.459 58.100 0.098 0.000 1.244 284 Y CB 0.486 38.913 38.460 -0.055 0.000 1.125 284 Y HN 0.456 nan 8.280 nan 0.000 0.524 285 Q N 1.281 121.340 119.800 0.431 0.000 2.313 285 Q HA 0.247 4.594 4.340 0.012 0.000 0.266 285 Q C -0.616 175.458 176.000 0.123 0.000 0.989 285 Q CA -0.219 55.763 55.803 0.299 0.000 0.890 285 Q CB 0.858 29.712 28.738 0.194 0.000 1.200 285 Q HN 0.031 nan 8.270 nan 0.000 0.396 286 V N 5.045 125.007 119.914 0.081 0.000 2.488 286 V HA 0.253 4.380 4.120 0.012 0.000 0.277 286 V C 0.550 176.595 176.094 -0.083 0.000 1.046 286 V CA 0.210 62.507 62.300 -0.006 0.000 0.986 286 V CB 0.599 32.446 31.823 0.040 0.000 0.989 286 V HN 1.022 nan 8.190 nan 0.000 0.475 287 T N 2.303 116.793 114.554 -0.106 0.000 2.716 287 T HA 0.428 4.785 4.350 0.012 0.000 0.286 287 T C 0.757 175.360 174.700 -0.162 0.000 1.052 287 T CA -0.891 61.142 62.100 -0.111 0.000 1.024 287 T CB 1.433 70.263 68.868 -0.064 0.000 1.349 287 T HN 0.181 nan 8.240 nan 0.000 0.525 288 M N 0.398 119.926 119.600 -0.121 0.000 2.374 288 M HA 0.051 4.538 4.480 0.012 0.000 0.264 288 M C 1.782 177.993 176.300 -0.149 0.000 1.067 288 M CA 1.122 56.338 55.300 -0.139 0.000 1.103 288 M CB -1.125 31.451 32.600 -0.041 0.000 1.402 288 M HN 0.578 nan 8.290 nan 0.000 0.444 289 K N -0.309 120.026 120.400 -0.110 0.000 2.097 289 K HA -0.043 4.284 4.320 0.012 0.000 0.206 289 K C 1.945 178.468 176.600 -0.128 0.000 1.049 289 K CA 1.420 57.650 56.287 -0.095 0.000 0.933 289 K CB -0.972 31.487 32.500 -0.067 0.000 0.717 289 K HN 0.335 nan 8.250 nan 0.000 0.442 290 T N 1.462 115.921 114.554 -0.158 0.000 2.708 290 T HA -0.100 4.257 4.350 0.012 0.000 0.266 290 T C 2.019 176.555 174.700 -0.273 0.000 1.037 290 T CA 1.514 63.511 62.100 -0.172 0.000 1.146 290 T CB -0.241 68.535 68.868 -0.153 0.000 0.865 290 T HN 0.311 nan 8.240 nan 0.000 0.435 291 A N 1.270 123.815 122.820 -0.458 0.000 2.067 291 A HA -0.011 4.316 4.320 0.012 0.000 0.219 291 A C 2.194 179.450 177.584 -0.547 0.000 1.158 291 A CA 1.417 52.948 52.037 -0.843 0.000 0.661 291 A CB -0.505 17.627 19.000 -1.446 0.000 0.801 291 A HN 0.443 nan 8.150 nan 0.000 0.452 292 K N -0.524 119.709 120.400 -0.278 0.000 2.209 292 K HA -0.041 4.286 4.320 0.012 0.000 0.204 292 K C 1.397 177.947 176.600 -0.082 0.000 1.048 292 K CA 1.244 57.454 56.287 -0.129 0.000 0.940 292 K CB -0.096 32.359 32.500 -0.075 0.000 0.729 292 K HN 0.265 nan 8.250 nan 0.000 0.451 293 V N 0.690 120.548 119.914 -0.095 0.000 3.235 293 V HA 0.099 4.226 4.120 0.012 0.000 0.259 293 V C 0.846 176.896 176.094 -0.072 0.000 1.133 293 V CA 0.560 62.848 62.300 -0.021 0.000 1.128 293 V CB 0.223 32.051 31.823 0.009 0.000 0.757 293 V HN 0.346 nan 8.190 nan 0.000 0.469 294 A N 0.207 122.950 122.820 -0.129 0.000 2.280 294 A HA 0.732 5.059 4.320 0.012 0.000 0.268 294 A C 0.693 178.273 177.584 -0.007 0.000 1.111 294 A CA 0.277 52.262 52.037 -0.087 0.000 0.814 294 A CB 0.162 19.092 19.000 -0.117 0.000 1.093 294 A HN 0.519 nan 8.150 nan 0.000 0.498 295 A N -0.002 122.853 122.820 0.059 0.000 2.448 295 A HA 0.390 4.717 4.320 0.012 0.000 0.239 295 A C 1.605 179.324 177.584 0.225 0.000 1.080 295 A CA 0.457 52.552 52.037 0.097 0.000 0.779 295 A CB -0.312 18.744 19.000 0.092 0.000 1.026 295 A HN 1.901 nan 8.150 nan 0.000 0.499 296 S N 0.097 115.904 115.700 0.179 0.000 2.442 296 S HA -0.147 4.330 4.470 0.012 0.000 0.236 296 S C 0.726 175.456 174.600 0.218 0.000 1.007 296 S CA 1.293 59.620 58.200 0.213 0.000 0.965 296 S CB -0.369 62.908 63.200 0.128 0.000 0.773 296 S HN 0.830 nan 8.310 nan 0.000 0.504 297 D N 1.427 121.951 120.400 0.207 0.000 2.460 297 D HA 0.023 4.670 4.640 0.012 0.000 0.229 297 D C 0.664 177.099 176.300 0.224 0.000 1.170 297 D CA -0.884 53.231 54.000 0.191 0.000 0.827 297 D CB -1.071 39.892 40.800 0.272 0.000 0.973 297 D HN 0.743 nan 8.370 nan 0.000 0.496 298 W N 2.288 123.680 121.300 0.154 0.000 2.231 298 W HA 0.337 5.004 4.660 0.011 0.000 0.341 298 W C -0.539 176.059 176.519 0.132 0.000 1.298 298 W CA -0.150 57.286 57.345 0.151 0.000 1.266 298 W CB -0.200 29.320 29.460 0.100 0.000 1.172 298 W HN -0.036 nan 8.180 nan 0.000 0.568 299 T N 0.833 115.517 114.554 0.217 0.000 2.888 299 T HA 0.749 5.106 4.350 0.012 0.000 0.288 299 T C -1.500 173.419 174.700 0.365 0.000 1.063 299 T CA -0.795 61.297 62.100 -0.013 0.000 1.010 299 T CB 2.629 71.365 68.868 -0.220 0.000 1.214 299 T HN 0.481 nan 8.240 nan 0.000 0.533 300 F N 0.410 120.410 119.950 0.083 0.000 2.556 300 F HA 0.765 5.299 4.527 0.011 0.000 0.314 300 F C -1.984 173.837 175.800 0.036 0.000 1.106 300 F CA -1.391 56.699 58.000 0.149 0.000 0.911 300 F CB 1.395 40.533 39.000 0.231 0.000 1.190 300 F HN 0.624 nan 8.300 nan 0.000 0.448 301 L N 5.636 126.365 121.223 -0.824 0.000 2.370 301 L HA 0.552 4.899 4.340 0.012 0.000 0.266 301 L C -1.420 174.930 176.870 -0.866 0.000 1.002 301 L CA -0.947 53.505 54.840 -0.647 0.000 0.818 301 L CB 2.209 44.123 42.059 -0.242 0.000 1.325 301 L HN 0.629 nan 8.230 nan 0.000 0.418 302 H N 0.917 119.678 119.070 -0.515 0.000 3.128 302 H HA 0.128 4.691 4.556 0.011 0.000 0.336 302 H C 0.273 175.541 175.328 -0.099 0.000 1.026 302 H CA -1.059 54.844 56.048 -0.242 0.000 1.376 302 H CB 1.973 31.712 29.762 -0.039 0.000 1.882 302 H HN 0.874 nan 8.280 nan 0.000 0.479 303 C N 3.924 123.349 119.300 0.209 0.000 2.419 303 C HA 0.230 4.698 4.460 0.012 0.000 0.283 303 C C 1.113 176.234 174.990 0.218 0.000 1.373 303 C CA 0.053 59.176 59.018 0.176 0.000 1.781 303 C CB -1.578 26.253 27.740 0.151 0.000 1.886 303 C HN 0.723 nan 8.230 nan 0.000 0.520 304 L N -1.461 119.998 121.223 0.393 0.000 0.585 304 L HA -0.087 4.260 4.340 0.012 0.000 0.356 304 L C -2.120 174.837 176.870 0.145 0.000 0.995 304 L CA 0.088 55.011 54.840 0.137 0.000 1.223 304 L CB -1.297 40.790 42.059 0.046 0.000 0.010 304 L HN 0.157 nan 8.230 nan 0.000 0.091 305 P HA 0.117 nan 4.420 nan 0.000 0.271 305 P C -0.996 176.254 177.300 -0.084 0.000 1.216 305 P CA -0.088 63.010 63.100 -0.003 0.000 0.776 305 P CB 1.081 32.784 31.700 0.004 0.000 0.881 306 R N 2.857 123.169 120.500 -0.314 0.000 2.474 306 R HA 0.377 4.724 4.340 0.012 0.000 0.295 306 R C -0.507 175.571 176.300 -0.370 0.000 0.980 306 R CA -0.487 55.293 56.100 -0.533 0.000 0.934 306 R CB 1.009 30.680 30.300 -1.049 0.000 1.101 306 R HN 0.456 nan 8.270 nan 0.000 0.469 307 K N 3.426 123.641 120.400 -0.308 0.000 2.295 307 K HA 0.406 4.733 4.320 0.012 0.000 0.239 307 K C -1.669 174.732 176.600 -0.332 0.000 0.991 307 K CA -1.946 54.171 56.287 -0.283 0.000 0.845 307 K CB 2.035 34.390 32.500 -0.242 0.000 1.197 307 K HN 0.320 nan 8.250 nan 0.000 0.441 308 P HA -0.112 nan 4.420 nan 0.000 0.226 308 P C 0.041 177.162 177.300 -0.298 0.000 1.153 308 P CA 1.188 64.138 63.100 -0.251 0.000 0.777 308 P CB 0.451 32.052 31.700 -0.165 0.000 0.794 309 E N 1.020 120.952 120.200 -0.448 0.000 2.031 309 E HA -0.193 4.164 4.350 0.012 0.000 0.193 309 E C 1.919 177.991 176.600 -0.880 0.000 0.994 309 E CA 1.525 57.476 56.400 -0.748 0.000 0.800 309 E CB -0.808 28.193 29.700 -1.165 0.000 0.752 309 E HN 0.371 nan 8.360 nan 0.000 0.447 310 E N -0.357 119.330 120.200 -0.855 0.000 2.150 310 E HA 0.040 4.397 4.350 0.012 0.000 0.193 310 E C 0.200 176.772 176.600 -0.047 0.000 0.985 310 E CA 0.481 56.639 56.400 -0.403 0.000 0.814 310 E CB 0.241 29.789 29.700 -0.254 0.000 0.752 310 E HN 0.076 nan 8.360 nan 0.000 0.466 311 V N 1.234 121.089 119.914 -0.099 0.000 3.048 311 V HA 0.247 4.374 4.120 0.012 0.000 0.303 311 V C -1.804 174.216 176.094 -0.123 0.000 1.214 311 V CA -0.979 61.282 62.300 -0.065 0.000 0.984 311 V CB 2.225 34.063 31.823 0.025 0.000 1.054 311 V HN 0.183 nan 8.190 nan 0.000 0.430 312 D N 2.912 123.251 120.400 -0.101 0.000 2.423 312 D HA 0.295 4.942 4.640 0.012 0.000 0.255 312 D C 0.463 176.746 176.300 -0.027 0.000 1.174 312 D CA -0.235 53.725 54.000 -0.067 0.000 1.008 312 D CB 0.795 41.573 40.800 -0.036 0.000 1.101 312 D HN 0.440 nan 8.370 nan 0.000 0.516 313 D N -0.777 119.653 120.400 0.050 0.000 2.178 313 D HA -0.144 4.503 4.640 0.012 0.000 0.202 313 D C 1.519 177.962 176.300 0.238 0.000 0.974 313 D CA 0.982 55.112 54.000 0.217 0.000 0.841 313 D CB -0.071 40.891 40.800 0.270 0.000 0.953 313 D HN 0.697 nan 8.370 nan 0.000 0.478 314 E N 0.102 120.376 120.200 0.122 0.000 2.077 314 E HA -0.127 4.230 4.350 0.012 0.000 0.193 314 E C 1.886 178.540 176.600 0.089 0.000 0.989 314 E CA 0.729 57.195 56.400 0.109 0.000 0.800 314 E CB 0.262 30.001 29.700 0.065 0.000 0.746 314 E HN 0.038 nan 8.360 nan 0.000 0.452 315 V N 0.468 120.379 119.914 -0.005 0.000 2.346 315 V HA -0.166 3.961 4.120 0.012 0.000 0.244 315 V C 2.006 177.985 176.094 -0.191 0.000 1.037 315 V CA 1.461 63.699 62.300 -0.103 0.000 1.029 315 V CB -0.569 31.050 31.823 -0.340 0.000 0.663 315 V HN 0.318 nan 8.190 nan 0.000 0.454 316 F N 0.297 120.025 119.950 -0.371 0.000 2.126 316 F HA -0.218 4.316 4.527 0.012 0.000 0.299 316 F C 1.822 177.447 175.800 -0.291 0.000 1.096 316 F CA 1.749 59.521 58.000 -0.381 0.000 1.255 316 F CB -0.139 38.564 39.000 -0.495 0.000 0.997 316 F HN 0.236 nan 8.300 nan 0.000 0.479 317 Y N -0.536 119.839 120.300 0.125 0.000 2.524 317 Y HA 0.273 4.829 4.550 0.011 0.000 0.266 317 Y C 1.180 177.106 175.900 0.043 0.000 1.180 317 Y CA -0.182 57.968 58.100 0.084 0.000 1.244 317 Y CB -0.746 37.813 38.460 0.165 0.000 1.125 317 Y HN -0.139 nan 8.280 nan 0.000 0.524 318 S N 2.374 118.150 115.700 0.126 0.000 2.573 318 S HA 0.019 4.496 4.470 0.012 0.000 0.277 318 S C -0.976 173.639 174.600 0.026 0.000 1.346 318 S CA -1.079 57.171 58.200 0.083 0.000 1.034 318 S CB 0.735 63.992 63.200 0.095 0.000 0.879 318 S HN 0.156 nan 8.310 nan 0.000 0.528 319 P HA -0.104 nan 4.420 nan 0.000 0.223 319 P C 0.764 177.988 177.300 -0.126 0.000 1.144 319 P CA 0.945 64.019 63.100 -0.042 0.000 0.783 319 P CB 0.055 31.733 31.700 -0.037 0.000 0.771 320 R N -0.426 119.933 120.500 -0.235 0.000 2.276 320 R HA 0.119 4.466 4.340 0.012 0.000 0.196 320 R C 1.163 177.310 176.300 -0.255 0.000 0.961 320 R CA 0.182 56.019 56.100 -0.438 0.000 1.024 320 R CB -0.638 29.026 30.300 -1.059 0.000 0.940 320 R HN 0.134 nan 8.270 nan 0.000 0.480 321 S N 1.265 116.914 115.700 -0.085 0.000 2.481 321 S HA 0.197 4.674 4.470 0.012 0.000 0.276 321 S C 0.932 175.488 174.600 -0.074 0.000 1.247 321 S CA -0.389 57.827 58.200 0.027 0.000 1.053 321 S CB 0.375 63.567 63.200 -0.015 0.000 0.925 321 S HN 0.199 nan 8.310 nan 0.000 0.491 322 L N 5.749 126.914 121.223 -0.098 0.000 2.741 322 L HA 0.181 4.528 4.340 0.012 0.000 0.237 322 L C 1.747 178.518 176.870 -0.165 0.000 1.178 322 L CA -0.150 54.615 54.840 -0.124 0.000 0.973 322 L CB -0.077 41.897 42.059 -0.141 0.000 1.255 322 L HN 0.524 nan 8.230 nan 0.000 0.498 323 V N 0.216 119.945 119.914 -0.308 0.000 2.282 323 V HA -0.314 3.813 4.120 0.012 0.000 0.249 323 V C 2.139 177.907 176.094 -0.544 0.000 1.057 323 V CA 2.334 64.320 62.300 -0.523 0.000 1.032 323 V CB -0.405 30.866 31.823 -0.920 0.000 0.645 323 V HN 0.357 nan 8.190 nan 0.000 0.447 324 F N -0.685 119.212 119.950 -0.088 0.000 2.270 324 F HA 0.090 4.623 4.527 0.010 0.000 0.295 324 F C 0.063 175.867 175.800 0.007 0.000 1.087 324 F CA 0.531 58.516 58.000 -0.026 0.000 1.365 324 F CB -2.226 36.764 39.000 -0.018 0.000 1.056 324 F HN 0.271 nan 8.300 nan 0.000 0.506 325 P HA -0.239 nan 4.420 nan 0.000 0.216 325 P C 1.577 178.927 177.300 0.083 0.000 1.154 325 P CA 1.858 65.020 63.100 0.103 0.000 0.865 325 P CB -0.051 31.691 31.700 0.070 0.000 0.789 326 E N -0.433 119.780 120.200 0.022 0.000 2.051 326 E HA -0.213 4.144 4.350 0.012 0.000 0.192 326 E C 1.951 178.565 176.600 0.023 0.000 0.991 326 E CA 1.333 57.737 56.400 0.007 0.000 0.799 326 E CB -0.555 29.113 29.700 -0.054 0.000 0.748 326 E HN 0.068 nan 8.360 nan 0.000 0.449 327 A N 1.364 124.195 122.820 0.018 0.000 1.908 327 A HA -0.266 4.061 4.320 0.012 0.000 0.218 327 A C 2.100 179.722 177.584 0.063 0.000 1.181 327 A CA 1.824 53.889 52.037 0.047 0.000 0.627 327 A CB -0.715 18.340 19.000 0.091 0.000 0.818 327 A HN 0.501 nan 8.150 nan 0.000 0.445 328 E N -0.069 120.192 120.200 0.101 0.000 2.085 328 E HA -0.237 4.120 4.350 0.012 0.000 0.194 328 E C 1.252 177.907 176.600 0.090 0.000 0.994 328 E CA 1.352 57.813 56.400 0.102 0.000 0.801 328 E CB -0.187 29.627 29.700 0.189 0.000 0.743 328 E HN 0.534 nan 8.360 nan 0.000 0.453 329 N N 0.571 119.364 118.700 0.155 0.000 2.573 329 N HA -0.077 4.670 4.740 0.012 0.000 0.187 329 N C 1.365 176.924 175.510 0.081 0.000 1.107 329 N CA 0.317 53.487 53.050 0.200 0.000 0.918 329 N CB -0.088 38.511 38.487 0.186 0.000 0.966 329 N HN 0.145 nan 8.380 nan 0.000 0.448 330 R N 0.964 121.471 120.500 0.012 0.000 2.120 330 R HA -0.077 4.270 4.340 0.012 0.000 0.234 330 R C 2.006 178.264 176.300 -0.069 0.000 1.123 330 R CA 0.831 56.917 56.100 -0.022 0.000 0.975 330 R CB -0.280 30.012 30.300 -0.012 0.000 0.866 330 R HN 0.380 nan 8.270 nan 0.000 0.446 331 K N -0.249 120.040 120.400 -0.185 0.000 2.007 331 K HA -0.137 4.190 4.320 0.012 0.000 0.206 331 K C 1.994 178.369 176.600 -0.376 0.000 1.047 331 K CA 1.330 57.397 56.287 -0.368 0.000 0.937 331 K CB -0.173 31.945 32.500 -0.637 0.000 0.718 331 K HN 0.114 nan 8.250 nan 0.000 0.438 332 W N 0.990 122.306 121.300 0.028 0.000 2.402 332 W HA -0.137 4.532 4.660 0.014 0.000 0.286 332 W C 2.405 178.937 176.519 0.021 0.000 1.221 332 W CA 1.288 58.648 57.345 0.025 0.000 1.257 332 W CB -0.533 28.950 29.460 0.038 0.000 1.120 332 W HN 0.279 nan 8.180 nan 0.000 0.551 333 T N -1.674 112.979 114.554 0.165 0.000 2.896 333 T HA -0.152 4.205 4.350 0.012 0.000 0.263 333 T C 1.718 176.446 174.700 0.047 0.000 1.050 333 T CA 1.000 63.157 62.100 0.096 0.000 1.140 333 T CB -0.543 68.357 68.868 0.052 0.000 0.877 333 T HN 0.006 nan 8.240 nan 0.000 0.457 334 I N 1.032 121.614 120.570 0.020 0.000 2.546 334 I HA 0.143 4.320 4.170 0.012 0.000 0.255 334 I C 2.284 178.431 176.117 0.049 0.000 1.163 334 I CA 0.766 62.083 61.300 0.028 0.000 1.457 334 I CB -0.501 37.516 38.000 0.027 0.000 1.092 334 I HN 0.233 nan 8.210 nan 0.000 0.434 335 M N -0.310 119.310 119.600 0.034 0.000 2.117 335 M HA -0.179 4.308 4.480 0.012 0.000 0.262 335 M C 2.323 178.647 176.300 0.040 0.000 1.065 335 M CA 1.978 57.296 55.300 0.031 0.000 1.114 335 M CB -0.540 32.081 32.600 0.035 0.000 1.361 335 M HN 0.338 nan 8.290 nan 0.000 0.408 336 A N -0.308 122.551 122.820 0.065 0.000 1.933 336 A HA -0.093 4.234 4.320 0.012 0.000 0.218 336 A C 2.237 179.854 177.584 0.055 0.000 1.175 336 A CA 1.463 53.532 52.037 0.054 0.000 0.628 336 A CB -0.971 18.064 19.000 0.058 0.000 0.814 336 A HN 0.290 nan 8.150 nan 0.000 0.444 337 V N 0.092 120.036 119.914 0.051 0.000 2.255 337 V HA -0.320 3.807 4.120 0.012 0.000 0.247 337 V C 2.726 178.871 176.094 0.084 0.000 1.051 337 V CA 2.180 64.511 62.300 0.052 0.000 1.018 337 V CB -0.645 31.193 31.823 0.025 0.000 0.641 337 V HN 0.517 nan 8.190 nan 0.000 0.445 338 M N -0.701 118.958 119.600 0.098 0.000 2.117 338 M HA -0.124 4.363 4.480 0.012 0.000 0.262 338 M C 2.246 178.597 176.300 0.085 0.000 1.065 338 M CA 1.612 56.993 55.300 0.134 0.000 1.114 338 M CB -1.267 31.457 32.600 0.206 0.000 1.361 338 M HN 0.268 nan 8.290 nan 0.000 0.408 339 V N 0.721 120.659 119.914 0.039 0.000 2.343 339 V HA -0.237 3.890 4.120 0.012 0.000 0.247 339 V C 2.627 178.782 176.094 0.100 0.000 1.051 339 V CA 2.076 64.391 62.300 0.025 0.000 1.036 339 V CB -1.039 30.769 31.823 -0.024 0.000 0.654 339 V HN 0.614 nan 8.190 nan 0.000 0.451 340 S N -0.237 115.543 115.700 0.134 0.000 2.428 340 S HA -0.029 4.448 4.470 0.012 0.000 0.230 340 S C 1.829 176.519 174.600 0.150 0.000 1.014 340 S CA 1.158 59.473 58.200 0.192 0.000 0.957 340 S CB -0.431 62.927 63.200 0.264 0.000 0.784 340 S HN 0.535 nan 8.310 nan 0.000 0.499 341 L N -0.122 121.178 121.223 0.129 0.000 2.446 341 L HA 0.316 4.663 4.340 0.012 0.000 0.219 341 L C 1.772 178.702 176.870 0.099 0.000 1.116 341 L CA 0.528 55.438 54.840 0.117 0.000 0.844 341 L CB -0.219 41.913 42.059 0.120 0.000 0.970 341 L HN 0.315 nan 8.230 nan 0.000 0.457 342 L N -1.415 119.866 121.223 0.096 0.000 2.781 342 L HA 0.184 4.531 4.340 0.012 0.000 0.245 342 L C 0.889 177.798 176.870 0.066 0.000 1.118 342 L CA 0.039 54.929 54.840 0.084 0.000 0.918 342 L CB 0.510 42.629 42.059 0.099 0.000 1.246 342 L HN 0.249 nan 8.230 nan 0.000 0.526 343 T N -5.642 108.955 114.554 0.072 0.000 2.742 343 T HA 0.328 4.685 4.350 0.012 0.000 0.282 343 T C -0.353 174.397 174.700 0.084 0.000 1.025 343 T CA -0.621 61.523 62.100 0.072 0.000 1.020 343 T CB 2.207 71.119 68.868 0.074 0.000 1.317 343 T HN -0.169 nan 8.240 nan 0.000 0.538 344 D N 0.147 120.597 120.400 0.083 0.000 2.559 344 D HA 0.156 4.803 4.640 0.012 0.000 0.234 344 D C -0.638 175.706 176.300 0.074 0.000 1.226 344 D CA -0.203 53.833 54.000 0.060 0.000 0.830 344 D CB -0.008 40.808 40.800 0.028 0.000 1.028 344 D HN 0.505 nan 8.370 nan 0.000 0.492 345 Y N 1.766 122.068 120.300 0.002 0.000 2.610 345 Y HA 0.034 4.591 4.550 0.012 0.000 0.332 345 Y C 0.056 175.952 175.900 -0.008 0.000 1.201 345 Y CA 0.149 58.243 58.100 -0.011 0.000 1.465 345 Y CB 0.559 39.005 38.460 -0.024 0.000 1.283 345 Y HN -0.269 nan 8.280 nan 0.000 0.563 346 S N 8.491 123.712 115.700 -0.799 0.000 2.437 346 S HA 0.358 4.835 4.470 0.012 0.000 0.305 346 S C -2.643 171.381 174.600 -0.959 0.000 1.109 346 S CA -1.391 56.434 58.200 -0.624 0.000 1.099 346 S CB 1.156 64.140 63.200 -0.360 0.000 1.004 346 S HN 0.530 nan 8.310 nan 0.000 0.475 347 P HA 0.047 nan 4.420 nan 0.000 0.260 347 P C 0.211 177.366 177.300 -0.242 0.000 1.172 347 P CA 0.273 63.069 63.100 -0.506 0.000 0.760 347 P CB 0.335 31.442 31.700 -0.988 0.000 0.773 348 Q N 1.593 121.368 119.800 -0.042 0.000 2.269 348 Q HA 0.017 4.364 4.340 0.012 0.000 0.201 348 Q C 0.711 176.802 176.000 0.151 0.000 0.946 348 Q CA 0.089 55.927 55.803 0.060 0.000 0.877 348 Q CB -0.004 28.798 28.738 0.107 0.000 0.963 348 Q HN 0.365 nan 8.270 nan 0.000 0.472 349 L N 1.686 123.035 121.223 0.211 0.000 2.461 349 L HA -0.028 4.319 4.340 0.012 0.000 0.272 349 L C 0.302 177.356 176.870 0.305 0.000 1.197 349 L CA 0.497 55.456 54.840 0.199 0.000 0.836 349 L CB 0.541 42.713 42.059 0.188 0.000 1.105 349 L HN 0.067 nan 8.230 nan 0.000 0.477 350 Q N 3.766 123.603 119.800 0.062 0.000 2.330 350 Q HA -0.020 4.328 4.340 0.012 0.000 0.279 350 Q C -0.263 175.577 176.000 -0.267 0.000 1.024 350 Q CA 0.076 55.845 55.803 -0.057 0.000 0.900 350 Q CB 0.504 29.162 28.738 -0.132 0.000 1.221 350 Q HN 0.490 nan 8.270 nan 0.000 0.396 351 K N 5.689 125.682 120.400 -0.678 0.000 2.447 351 K HA 0.115 4.442 4.320 0.012 0.000 0.281 351 K C -2.110 174.077 176.600 -0.689 0.000 1.031 351 K CA -1.259 54.270 56.287 -1.264 0.000 1.019 351 K CB 0.378 32.032 32.500 -1.410 0.000 0.918 351 K HN 0.462 nan 8.250 nan 0.000 0.476 352 P HA -0.035 nan 4.420 nan 0.000 0.268 352 P C -1.003 175.770 177.300 -0.878 0.000 1.208 352 P CA 0.050 62.752 63.100 -0.663 0.000 0.777 352 P CB 0.506 31.831 31.700 -0.625 0.000 0.875 353 K N 2.197 122.236 120.400 -0.601 0.000 2.349 353 K HA 0.238 4.565 4.320 0.012 0.000 0.288 353 K C -0.665 175.634 176.600 -0.502 0.000 1.058 353 K CA -0.137 55.887 56.287 -0.438 0.000 0.953 353 K CB -0.051 32.312 32.500 -0.229 0.000 0.997 353 K HN 0.209 nan 8.250 nan 0.000 0.477 354 F N 0.000 119.951 119.950 0.001 0.000 2.286 354 F HA 0.000 4.534 4.527 0.012 0.000 0.279 354 F CA 0.000 58.042 58.000 0.071 0.000 1.383 354 F CB 0.000 39.090 39.000 0.149 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574