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 3msy_1_A DATA FIRST_RESID 28 DATA SEQUENCE IPXVAPLARE FRGXXXXXTH RATIVTRVHT DAGIIGEAYT GDEHETXFDI DATA SEQUENCE DRIIHEELAP TLIGQDAXAI ERLWDSGYKV TFDILRDRRL GLVALAAVNT DATA SEQUENCE AIWDAVGKAL KXPLWKLWGG YRNELPXIAI GGYYGEPLGS IADEXHNYQE DATA SEQUENCE LGLAGVKFKV GGLSAAEDAA RITAAREAAG DDFIICIDAN QGYKPAVAVD DATA SEQUENCE LSRRIADLNI RWFEEPVEWH NDKRSXRDVR YQGSVPVCAG QTEFSASGCR DATA SEQUENCE DLXETGAIDV CNFDSSWSGG PTAWLRTAAI ATSYDVQXGH HEEPQVSTHL DATA SEQUENCE LASQPHGTIA ECFHPDRDPF WWNXITNRPK LNNGTLTLSD RPGLGWDLNW DATA SEQUENCE DYID 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.113 176.117 -0.006 0.000 1.063 28 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 28 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 32 A N 0.787 123.682 122.820 0.125 0.000 2.581 32 A HA 0.853 5.173 4.320 0.000 0.000 0.294 32 A C -3.553 174.167 177.584 0.227 0.000 1.035 32 A CA -0.350 51.777 52.037 0.149 0.000 0.684 32 A CB 1.621 20.677 19.000 0.093 0.000 1.282 32 A HN 0.286 nan 8.150 nan 0.000 0.417 33 P HA 0.566 nan 4.420 nan 0.000 0.305 33 P C -1.466 176.011 177.300 0.296 0.000 1.475 33 P CA -0.333 62.890 63.100 0.204 0.000 1.082 33 P CB 1.618 33.410 31.700 0.153 0.000 1.029 34 L N 3.380 124.759 121.223 0.260 0.000 2.322 34 L HA 0.869 5.209 4.340 0.000 0.000 0.279 34 L C -0.866 176.135 176.870 0.219 0.000 1.036 34 L CA -0.592 54.405 54.840 0.261 0.000 0.807 34 L CB 1.486 43.696 42.059 0.251 0.000 1.226 34 L HN 0.463 nan 8.230 nan 0.000 0.433 35 A N 5.271 128.246 122.820 0.257 0.000 2.330 35 A HA 0.809 5.129 4.320 0.000 0.000 0.313 35 A C -0.569 177.075 177.584 0.100 0.000 1.124 35 A CA -0.666 51.470 52.037 0.165 0.000 0.774 35 A CB 0.727 19.850 19.000 0.205 0.000 1.198 35 A HN 0.767 nan 8.150 nan 0.000 0.465 36 R N 2.440 122.931 120.500 -0.014 0.000 2.412 36 R HA 0.315 4.655 4.340 0.000 0.000 0.304 36 R C -0.713 175.379 176.300 -0.347 0.000 1.066 36 R CA -0.525 55.487 56.100 -0.147 0.000 0.923 36 R CB 1.622 31.817 30.300 -0.175 0.000 1.156 36 R HN 0.870 nan 8.270 nan 0.000 0.513 37 E N 5.342 125.427 120.200 -0.191 0.000 2.222 37 E HA 0.459 4.809 4.350 0.000 0.000 0.272 37 E C -0.535 176.051 176.600 -0.022 0.000 0.982 37 E CA -0.479 55.847 56.400 -0.122 0.000 0.842 37 E CB 1.555 31.246 29.700 -0.015 0.000 1.144 37 E HN 0.439 nan 8.360 nan 0.000 0.397 38 F N -1.279 118.651 119.950 -0.033 0.000 2.741 38 F HA 0.695 5.222 4.527 0.000 0.000 0.313 38 F C -0.738 175.083 175.800 0.035 0.000 1.153 38 F CA -1.628 56.362 58.000 -0.016 0.000 0.931 38 F CB 1.679 40.639 39.000 -0.065 0.000 1.335 38 F HN 0.222 nan 8.300 nan 0.000 0.460 39 R N 0.545 121.134 120.500 0.148 0.000 2.628 39 R HA 0.626 4.966 4.340 0.000 0.000 0.288 39 R C -0.336 175.932 176.300 -0.053 0.000 0.980 39 R CA -0.905 55.180 56.100 -0.025 0.000 0.891 39 R CB 2.364 32.552 30.300 -0.187 0.000 1.188 39 R HN 0.960 nan 8.270 nan 0.000 0.450 47 H N 0.178 119.180 119.070 -0.113 0.000 3.014 47 H HA 0.689 5.245 4.556 0.000 0.000 0.337 47 H C -1.152 174.022 175.328 -0.256 0.000 1.320 47 H CA -0.631 55.312 56.048 -0.175 0.000 1.128 47 H CB 2.015 31.683 29.762 -0.155 0.000 1.862 47 H HN 0.016 nan 8.280 nan 0.000 0.536 48 R N 0.791 121.178 120.500 -0.189 0.000 2.513 48 R HA 0.736 5.076 4.340 0.000 0.000 0.301 48 R C -1.786 174.328 176.300 -0.311 0.000 0.968 48 R CA -0.548 55.327 56.100 -0.375 0.000 0.872 48 R CB 1.361 31.210 30.300 -0.750 0.000 1.177 48 R HN 0.725 nan 8.270 nan 0.000 0.444 49 A N 2.394 125.142 122.820 -0.119 0.000 2.455 49 A HA 0.734 5.054 4.320 0.000 0.000 0.300 49 A C -1.061 176.676 177.584 0.255 0.000 1.040 49 A CA -0.494 51.570 52.037 0.046 0.000 0.697 49 A CB 2.075 20.983 19.000 -0.152 0.000 1.265 49 A HN 0.657 nan 8.150 nan 0.000 0.407 50 T N 1.163 115.951 114.554 0.390 0.000 2.792 50 T HA 0.655 5.005 4.350 0.000 0.000 0.303 50 T C -1.576 173.280 174.700 0.259 0.000 1.310 50 T CA -0.343 61.955 62.100 0.329 0.000 1.007 50 T CB 0.843 69.946 68.868 0.390 0.000 1.335 50 T HN 0.555 nan 8.240 nan 0.000 0.504 51 I N 2.477 123.152 120.570 0.175 0.000 2.406 51 I HA 0.464 4.634 4.170 0.000 0.000 0.290 51 I C -0.458 175.708 176.117 0.081 0.000 0.999 51 I CA -1.066 60.276 61.300 0.070 0.000 1.124 51 I CB 2.077 40.103 38.000 0.044 0.000 1.289 51 I HN 0.273 nan 8.210 nan 0.000 0.441 52 V N 5.654 125.541 119.914 -0.046 0.000 2.368 52 V HA 0.233 4.353 4.120 0.000 0.000 0.266 52 V C 0.277 176.391 176.094 0.034 0.000 1.045 52 V CA -0.049 62.254 62.300 0.004 0.000 0.899 52 V CB 1.233 32.962 31.823 -0.157 0.000 1.006 52 V HN 0.727 nan 8.190 nan 0.000 0.470 53 T N 6.989 121.590 114.554 0.080 0.000 2.795 53 T HA 0.589 4.939 4.350 0.000 0.000 0.282 53 T C -0.157 174.588 174.700 0.075 0.000 0.980 53 T CA -0.578 61.564 62.100 0.070 0.000 1.012 53 T CB 0.833 69.738 68.868 0.063 0.000 0.936 53 T HN 0.589 nan 8.240 nan 0.000 0.457 54 R N 1.728 122.262 120.500 0.056 0.000 2.561 54 R HA 0.649 4.989 4.340 0.000 0.000 0.297 54 R C -1.476 174.779 176.300 -0.075 0.000 0.969 54 R CA -0.862 55.228 56.100 -0.017 0.000 0.879 54 R CB 2.141 32.417 30.300 -0.039 0.000 1.178 54 R HN 0.336 nan 8.270 nan 0.000 0.445 55 V N 4.349 124.194 119.914 -0.115 0.000 2.326 55 V HA 0.203 4.324 4.120 0.000 0.000 0.281 55 V C -0.112 175.904 176.094 -0.130 0.000 1.015 55 V CA -0.792 61.466 62.300 -0.070 0.000 0.823 55 V CB 0.958 32.778 31.823 -0.004 0.000 1.009 55 V HN 0.678 nan 8.190 nan 0.000 0.436 56 H N 3.095 122.189 119.070 0.040 0.000 2.683 56 H HA 0.425 4.981 4.556 0.000 0.000 0.339 56 H C 0.515 175.852 175.328 0.016 0.000 1.081 56 H CA 0.173 56.236 56.048 0.024 0.000 1.432 56 H CB 1.768 31.541 29.762 0.019 0.000 1.462 56 H HN 0.708 nan 8.280 nan 0.000 0.557 57 T N -1.429 113.194 114.554 0.115 0.000 2.940 57 T HA 0.055 4.405 4.350 0.000 0.000 0.288 57 T C 1.176 175.907 174.700 0.053 0.000 1.045 57 T CA -0.799 61.338 62.100 0.062 0.000 1.018 57 T CB 1.581 70.466 68.868 0.028 0.000 1.151 57 T HN 0.552 nan 8.240 nan 0.000 0.529 58 D N 0.700 121.118 120.400 0.030 0.000 2.178 58 D HA -0.024 4.616 4.640 0.000 0.000 0.201 58 D C 1.068 177.378 176.300 0.016 0.000 0.980 58 D CA 0.843 54.854 54.000 0.019 0.000 0.842 58 D CB -0.727 40.079 40.800 0.010 0.000 0.948 58 D HN 0.771 nan 8.370 nan 0.000 0.472 59 A N 0.121 122.951 122.820 0.016 0.000 2.250 59 A HA 0.546 4.866 4.320 0.000 0.000 0.283 59 A C 1.564 179.162 177.584 0.023 0.000 1.206 59 A CA 0.032 52.076 52.037 0.012 0.000 0.840 59 A CB 0.162 19.165 19.000 0.006 0.000 1.220 59 A HN 0.196 nan 8.150 nan 0.000 0.505 60 G N -0.859 107.952 108.800 0.019 0.000 3.026 60 G HA2 0.318 4.279 3.960 0.000 0.000 0.208 60 G HA3 0.318 4.279 3.960 0.000 0.000 0.208 60 G C 0.315 175.236 174.900 0.035 0.000 1.169 60 G CA -0.107 45.010 45.100 0.028 0.000 0.788 60 G HN 0.513 nan 8.290 nan 0.000 0.533 61 I N 1.052 121.638 120.570 0.026 0.000 2.529 61 I HA 0.262 4.432 4.170 0.000 0.000 0.284 61 I C -0.174 175.951 176.117 0.014 0.000 1.082 61 I CA -0.003 61.306 61.300 0.015 0.000 1.406 61 I CB 1.333 39.334 38.000 0.001 0.000 1.405 61 I HN -0.097 nan 8.210 nan 0.000 0.548 62 I N 5.031 125.596 120.570 -0.008 0.000 2.439 62 I HA 0.315 4.485 4.170 0.000 0.000 0.283 62 I C 0.439 176.527 176.117 -0.048 0.000 1.023 62 I CA -0.470 60.783 61.300 -0.077 0.000 1.100 62 I CB 1.717 39.646 38.000 -0.117 0.000 1.238 62 I HN 0.616 nan 8.210 nan 0.000 0.445 63 G N 5.685 114.456 108.800 -0.048 0.000 2.349 63 G HA2 0.470 4.430 3.960 0.000 0.000 0.281 63 G HA3 0.470 4.430 3.960 0.000 0.000 0.281 63 G C -0.407 174.504 174.900 0.018 0.000 1.182 63 G CA -0.167 44.933 45.100 0.001 0.000 0.899 63 G HN 0.756 nan 8.290 nan 0.000 0.455 64 E N 1.179 121.418 120.200 0.065 0.000 2.369 64 E HA 0.809 5.159 4.350 0.000 0.000 0.270 64 E C -0.785 175.896 176.600 0.135 0.000 0.909 64 E CA -1.227 55.235 56.400 0.105 0.000 0.775 64 E CB 2.428 32.222 29.700 0.156 0.000 1.270 64 E HN 0.897 nan 8.360 nan 0.000 0.445 65 A N 1.013 123.920 122.820 0.145 0.000 2.569 65 A HA 0.455 4.776 4.320 0.000 0.000 0.292 65 A C -2.090 175.595 177.584 0.168 0.000 1.032 65 A CA -0.851 51.271 52.037 0.142 0.000 0.669 65 A CB 0.544 19.615 19.000 0.118 0.000 1.290 65 A HN 0.764 nan 8.150 nan 0.000 0.422 66 Y N -0.761 119.601 120.300 0.104 0.000 2.409 66 Y HA 0.910 5.460 4.550 0.000 0.000 0.339 66 Y C -0.093 175.875 175.900 0.113 0.000 1.033 66 Y CA -0.621 57.528 58.100 0.080 0.000 1.094 66 Y CB 2.006 40.496 38.460 0.049 0.000 1.210 66 Y HN 0.845 nan 8.280 nan 0.000 0.456 67 T N 2.716 117.418 114.554 0.247 0.000 2.993 67 T HA 0.627 4.978 4.350 0.000 0.000 0.312 67 T C -0.215 174.594 174.700 0.181 0.000 1.115 67 T CA 0.307 62.502 62.100 0.159 0.000 1.027 67 T CB 0.554 69.492 68.868 0.115 0.000 1.116 67 T HN 1.908 nan 8.240 nan 0.000 0.464 68 G N 3.204 112.094 108.800 0.150 0.000 2.860 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.553 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.553 68 G C -0.573 174.391 174.900 0.106 0.000 1.439 68 G CA 0.166 45.312 45.100 0.077 0.000 0.879 68 G HN 0.944 nan 8.290 nan 0.000 0.545 69 D N 0.044 120.444 120.400 -0.000 0.000 2.879 69 D HA 0.385 5.025 4.640 0.000 0.000 0.351 69 D C -0.047 176.245 176.300 -0.015 0.000 1.239 69 D CA -0.344 53.669 54.000 0.022 0.000 0.771 69 D CB 0.118 40.917 40.800 -0.002 0.000 1.176 69 D HN 0.334 nan 8.370 nan 0.000 0.496 70 E N 0.310 120.514 120.200 0.006 0.000 2.227 70 E HA 0.177 4.527 4.350 0.000 0.000 0.282 70 E C 0.200 176.839 176.600 0.064 0.000 1.015 70 E CA -0.227 56.183 56.400 0.017 0.000 0.823 70 E CB 1.759 31.464 29.700 0.009 0.000 1.081 70 E HN 0.582 nan 8.360 nan 0.000 0.396 71 H N 1.779 120.814 119.070 -0.057 0.000 2.258 71 H HA 0.093 4.650 4.556 0.000 0.000 0.250 71 H C 0.804 176.081 175.328 -0.085 0.000 0.908 71 H CA -0.098 55.901 56.048 -0.081 0.000 1.096 71 H CB 0.804 30.535 29.762 -0.052 0.000 1.422 71 H HN 0.224 nan 8.280 nan 0.000 0.469 72 E N 1.063 121.225 120.200 -0.065 0.000 2.072 72 E HA -0.059 4.292 4.350 0.000 0.000 0.191 72 E C 1.285 177.871 176.600 -0.023 0.000 0.985 72 E CA 1.290 57.622 56.400 -0.113 0.000 0.801 72 E CB -0.262 29.389 29.700 -0.081 0.000 0.750 72 E HN 0.534 nan 8.360 nan 0.000 0.452 76 D N 1.161 121.658 120.400 0.162 0.000 2.183 76 D HA 0.032 4.672 4.640 0.000 0.000 0.205 76 D C 2.339 178.679 176.300 0.066 0.000 0.962 76 D CA 1.579 55.642 54.000 0.105 0.000 0.849 76 D CB 0.062 40.906 40.800 0.073 0.000 0.978 76 D HN 0.426 nan 8.370 nan 0.000 0.488 77 I N 0.024 120.621 120.570 0.045 0.000 2.439 77 I HA -0.131 4.040 4.170 0.000 0.000 0.251 77 I C 1.662 177.786 176.117 0.010 0.000 1.139 77 I CA 1.456 62.769 61.300 0.021 0.000 1.438 77 I CB -0.165 37.847 38.000 0.019 0.000 1.085 77 I HN -0.280 nan 8.210 nan 0.000 0.427 78 D N 0.880 121.303 120.400 0.038 0.000 2.117 78 D HA -0.237 4.403 4.640 0.000 0.000 0.198 78 D C 2.399 178.727 176.300 0.046 0.000 0.982 78 D CA 1.378 55.401 54.000 0.038 0.000 0.828 78 D CB -0.157 40.732 40.800 0.148 0.000 0.967 78 D HN 0.353 nan 8.370 nan 0.000 0.464 79 R N -0.224 120.337 120.500 0.102 0.000 2.092 79 R HA -0.022 4.318 4.340 0.000 0.000 0.231 79 R C 2.338 178.670 176.300 0.054 0.000 1.119 79 R CA 0.968 57.131 56.100 0.106 0.000 0.970 79 R CB -0.172 30.188 30.300 0.099 0.000 0.864 79 R HN 0.296 nan 8.270 nan 0.000 0.440 80 I N 0.355 120.935 120.570 0.016 0.000 2.315 80 I HA -0.262 3.908 4.170 0.000 0.000 0.248 80 I C 2.066 178.159 176.117 -0.041 0.000 1.117 80 I CA 1.091 62.384 61.300 -0.013 0.000 1.404 80 I CB -0.180 37.805 38.000 -0.025 0.000 1.071 80 I HN 0.204 nan 8.210 nan 0.000 0.419 81 I N 0.144 120.661 120.570 -0.087 0.000 2.226 81 I HA -0.304 3.866 4.170 0.000 0.000 0.245 81 I C 2.528 178.536 176.117 -0.181 0.000 1.100 81 I CA 1.372 62.569 61.300 -0.171 0.000 1.374 81 I CB -0.525 37.301 38.000 -0.291 0.000 1.057 81 I HN 0.325 nan 8.210 nan 0.000 0.413 82 H N 0.302 119.388 119.070 0.027 0.000 2.431 82 H HA 0.070 4.626 4.556 0.000 0.000 0.295 82 H C 1.883 177.218 175.328 0.013 0.000 1.038 82 H CA 0.911 56.974 56.048 0.024 0.000 1.360 82 H CB 0.133 29.914 29.762 0.032 0.000 1.433 82 H HN 0.432 nan 8.280 nan 0.000 0.536 83 E N 0.362 120.635 120.200 0.122 0.000 2.190 83 E HA -0.028 4.323 4.350 0.000 0.000 0.191 83 E C 1.475 178.091 176.600 0.027 0.000 0.978 83 E CA 0.434 56.874 56.400 0.066 0.000 0.839 83 E CB 0.434 30.165 29.700 0.052 0.000 0.787 83 E HN 0.554 nan 8.360 nan 0.000 0.473 84 E N 0.375 120.578 120.200 0.005 0.000 2.206 84 E HA 0.078 4.429 4.350 0.000 0.000 0.195 84 E C 2.139 178.716 176.600 -0.039 0.000 0.935 84 E CA 0.121 56.505 56.400 -0.027 0.000 0.875 84 E CB 0.306 29.977 29.700 -0.049 0.000 0.841 84 E HN 0.097 nan 8.360 nan 0.000 0.477 85 L N 1.017 122.217 121.223 -0.039 0.000 2.102 85 L HA 0.049 4.389 4.340 0.000 0.000 0.202 85 L C 2.665 179.528 176.870 -0.012 0.000 1.076 85 L CA 0.746 55.560 54.840 -0.044 0.000 0.761 85 L CB -0.435 41.591 42.059 -0.057 0.000 0.921 85 L HN 0.102 nan 8.230 nan 0.000 0.444 86 A N 0.953 123.784 122.820 0.018 0.000 1.903 86 A HA -0.193 4.128 4.320 0.000 0.000 0.219 86 A C -0.093 177.513 177.584 0.036 0.000 1.191 86 A CA 2.146 54.216 52.037 0.055 0.000 0.638 86 A CB -1.952 17.125 19.000 0.129 0.000 0.823 86 A HN 0.281 nan 8.150 nan 0.000 0.451 87 P HA -0.118 nan 4.420 nan 0.000 0.218 87 P C 1.475 178.777 177.300 0.003 0.000 1.148 87 P CA 1.900 65.008 63.100 0.013 0.000 0.822 87 P CB -0.299 31.405 31.700 0.007 0.000 0.784 88 T N -4.582 109.968 114.554 -0.007 0.000 3.148 88 T HA 0.122 4.472 4.350 0.000 0.000 0.253 88 T C 1.304 176.002 174.700 -0.003 0.000 1.134 88 T CA 0.551 62.644 62.100 -0.013 0.000 1.051 88 T CB -0.717 68.131 68.868 -0.033 0.000 0.959 88 T HN 0.038 nan 8.240 nan 0.000 0.525 89 L N -0.444 120.783 121.223 0.007 0.000 2.624 89 L HA 0.421 4.761 4.340 0.000 0.000 0.222 89 L C 0.409 177.290 176.870 0.019 0.000 1.046 89 L CA -0.466 54.382 54.840 0.013 0.000 0.872 89 L CB 0.149 42.218 42.059 0.018 0.000 1.190 89 L HN 0.154 nan 8.230 nan 0.000 0.487 90 I N 2.332 122.917 120.570 0.025 0.000 2.828 90 I HA 0.005 4.175 4.170 0.000 0.000 0.292 90 I C 1.452 177.579 176.117 0.017 0.000 1.206 90 I CA 1.410 62.725 61.300 0.026 0.000 1.420 90 I CB -0.666 37.350 38.000 0.028 0.000 1.368 90 I HN 0.517 nan 8.210 nan 0.000 0.556 91 G N 4.896 113.706 108.800 0.016 0.000 2.176 91 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 91 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 91 G C 0.339 175.243 174.900 0.007 0.000 0.979 91 G CA -0.315 44.791 45.100 0.011 0.000 0.641 91 G HN 0.549 nan 8.290 nan 0.000 0.530 92 Q N 0.190 119.994 119.800 0.007 0.000 2.180 92 Q HA 0.466 4.806 4.340 0.000 0.000 0.241 92 Q C -0.617 175.382 176.000 -0.002 0.000 0.970 92 Q CA -0.661 55.144 55.803 0.003 0.000 0.919 92 Q CB 1.041 29.781 28.738 0.003 0.000 1.222 92 Q HN 0.253 nan 8.270 nan 0.000 0.482 93 D N 0.499 120.895 120.400 -0.007 0.000 2.339 93 D HA 0.354 4.995 4.640 0.000 0.000 0.241 93 D C -0.480 175.803 176.300 -0.029 0.000 1.183 93 D CA -0.051 53.940 54.000 -0.015 0.000 0.859 93 D CB 0.576 41.368 40.800 -0.013 0.000 1.067 93 D HN 0.530 nan 8.370 nan 0.000 0.484 97 I N 0.595 121.096 120.570 -0.115 0.000 2.118 97 I HA -0.205 3.966 4.170 0.000 0.000 0.241 97 I C 2.431 178.566 176.117 0.031 0.000 1.070 97 I CA 1.754 62.971 61.300 -0.138 0.000 1.327 97 I CB -0.638 37.157 38.000 -0.342 0.000 1.034 97 I HN 0.606 nan 8.210 nan 0.000 0.405 98 E N 0.260 120.487 120.200 0.046 0.000 2.097 98 E HA -0.229 4.121 4.350 0.000 0.000 0.196 98 E C 2.267 178.956 176.600 0.148 0.000 1.000 98 E CA 0.955 57.418 56.400 0.105 0.000 0.804 98 E CB -0.423 29.315 29.700 0.064 0.000 0.740 98 E HN 0.367 nan 8.360 nan 0.000 0.454 99 R N 0.332 120.885 120.500 0.089 0.000 2.073 99 R HA -0.065 4.275 4.340 0.000 0.000 0.234 99 R C 2.602 178.955 176.300 0.088 0.000 1.134 99 R CA 0.837 56.984 56.100 0.079 0.000 0.952 99 R CB -0.516 29.810 30.300 0.043 0.000 0.850 99 R HN 0.209 nan 8.270 nan 0.000 0.433 100 L N -1.596 119.676 121.223 0.082 0.000 2.027 100 L HA -0.172 4.169 4.340 0.000 0.000 0.206 100 L C 2.368 179.304 176.870 0.111 0.000 1.074 100 L CA 1.249 56.130 54.840 0.069 0.000 0.745 100 L CB -0.661 41.422 42.059 0.041 0.000 0.898 100 L HN 0.265 nan 8.230 nan 0.000 0.433 101 W N 1.571 122.875 121.300 0.007 0.000 2.342 101 W HA -0.270 4.390 4.660 0.001 0.000 0.297 101 W C 2.209 178.762 176.519 0.057 0.000 1.213 101 W CA 2.023 59.394 57.345 0.044 0.000 1.251 101 W CB -0.086 29.408 29.460 0.057 0.000 1.136 101 W HN 0.223 nan 8.180 nan 0.000 0.526 102 D N -0.952 119.623 120.400 0.292 0.000 2.219 102 D HA -0.190 4.451 4.640 0.000 0.000 0.205 102 D C 2.334 178.656 176.300 0.036 0.000 0.970 102 D CA 2.030 56.138 54.000 0.180 0.000 0.851 102 D CB -0.120 40.791 40.800 0.184 0.000 0.943 102 D HN 0.173 nan 8.370 nan 0.000 0.488 103 S N -1.669 114.028 115.700 -0.005 0.000 2.439 103 S HA 0.104 4.575 4.470 0.000 0.000 0.224 103 S C 2.177 176.693 174.600 -0.139 0.000 1.029 103 S CA 0.507 58.675 58.200 -0.052 0.000 0.946 103 S CB -0.131 63.053 63.200 -0.027 0.000 0.797 103 S HN 0.207 nan 8.310 nan 0.000 0.504 104 G N -0.103 108.595 108.800 -0.171 0.000 2.534 104 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 104 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 104 G C 1.103 175.790 174.900 -0.354 0.000 1.128 104 G CA 0.427 45.386 45.100 -0.236 0.000 0.784 104 G HN 0.536 nan 8.290 nan 0.000 0.542 105 Y N 2.528 122.468 120.300 -0.600 0.000 2.403 105 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 105 Y C 2.661 178.134 175.900 -0.711 0.000 1.143 105 Y CA 1.619 59.308 58.100 -0.684 0.000 1.257 105 Y CB 0.041 38.114 38.460 -0.645 0.000 0.984 105 Y HN 0.390 nan 8.280 nan 0.000 0.550 106 K N -0.179 119.708 120.400 -0.854 0.000 2.442 106 K HA -0.062 4.258 4.320 0.000 0.000 0.198 106 K C 1.534 177.651 176.600 -0.805 0.000 1.042 106 K CA 1.351 56.812 56.287 -1.378 0.000 0.958 106 K CB -0.866 31.112 32.500 -0.870 0.000 0.766 106 K HN 0.314 nan 8.250 nan 0.000 0.474 107 V N -0.137 119.468 119.914 -0.515 0.000 3.026 107 V HA -0.152 3.968 4.120 0.000 0.000 0.265 107 V C 2.023 177.954 176.094 -0.272 0.000 1.121 107 V CA 1.721 63.838 62.300 -0.306 0.000 1.142 107 V CB -1.210 30.480 31.823 -0.222 0.000 0.730 107 V HN 0.531 nan 8.190 nan 0.000 0.503 108 T N -4.478 109.843 114.554 -0.388 0.000 3.107 108 T HA 0.211 4.561 4.350 0.000 0.000 0.249 108 T C 1.157 175.890 174.700 0.055 0.000 1.096 108 T CA 0.150 62.113 62.100 -0.228 0.000 1.012 108 T CB -0.363 68.287 68.868 -0.363 0.000 0.977 108 T HN 0.364 nan 8.240 nan 0.000 0.527 109 F N 1.692 121.491 119.950 -0.252 0.000 2.698 109 F HA 0.357 4.884 4.527 -0.000 0.000 0.295 109 F C 0.935 176.669 175.800 -0.110 0.000 1.124 109 F CA -1.716 56.184 58.000 -0.167 0.000 1.426 109 F CB -0.822 38.097 39.000 -0.136 0.000 1.120 109 F HN 0.230 nan 8.300 nan 0.000 0.583 110 D N 0.661 121.106 120.400 0.074 0.000 2.434 110 D HA -0.013 4.627 4.640 0.000 0.000 0.252 110 D C 1.124 177.430 176.300 0.009 0.000 1.185 110 D CA 0.308 54.324 54.000 0.026 0.000 0.886 110 D CB 0.537 41.333 40.800 -0.008 0.000 1.148 110 D HN -0.043 nan 8.370 nan 0.000 0.483 111 I N 3.700 124.276 120.570 0.010 0.000 2.928 111 I HA -0.047 4.123 4.170 0.000 0.000 0.266 111 I C 1.490 177.606 176.117 -0.001 0.000 1.234 111 I CA 0.609 61.910 61.300 0.000 0.000 1.483 111 I CB 0.078 38.078 38.000 0.000 0.000 1.097 111 I HN 0.586 nan 8.210 nan 0.000 0.455 112 L N 1.312 122.535 121.223 -0.000 0.000 2.653 112 L HA 0.190 4.530 4.340 0.000 0.000 0.232 112 L C 0.611 177.480 176.870 -0.002 0.000 1.169 112 L CA -0.102 54.738 54.840 0.000 0.000 0.951 112 L CB -0.655 41.406 42.059 0.003 0.000 1.181 112 L HN 0.253 nan 8.230 nan 0.000 0.460 113 R N -2.309 118.185 120.500 -0.011 0.000 2.781 113 R HA 0.333 4.674 4.340 0.000 0.000 0.269 113 R C -1.089 175.192 176.300 -0.031 0.000 1.025 113 R CA -0.987 55.105 56.100 -0.014 0.000 0.914 113 R CB 0.943 31.235 30.300 -0.013 0.000 1.236 113 R HN -0.238 nan 8.270 nan 0.000 0.465 114 D N 0.744 121.128 120.400 -0.028 0.000 2.525 114 D HA -0.036 4.604 4.640 0.000 0.000 0.235 114 D C 0.493 176.720 176.300 -0.121 0.000 1.137 114 D CA 0.323 54.291 54.000 -0.052 0.000 0.868 114 D CB 1.016 41.807 40.800 -0.015 0.000 1.180 114 D HN 0.590 nan 8.370 nan 0.000 0.465 115 R N 2.654 123.005 120.500 -0.248 0.000 2.189 115 R HA -0.033 4.307 4.340 0.000 0.000 0.218 115 R C 1.843 177.928 176.300 -0.359 0.000 1.074 115 R CA 0.340 56.225 56.100 -0.359 0.000 0.991 115 R CB 0.215 30.157 30.300 -0.597 0.000 0.883 115 R HN 0.347 nan 8.270 nan 0.000 0.457 116 R N 0.572 120.880 120.500 -0.320 0.000 2.120 116 R HA -0.122 4.218 4.340 0.000 0.000 0.234 116 R C 2.159 178.464 176.300 0.009 0.000 1.123 116 R CA 0.941 56.971 56.100 -0.117 0.000 0.975 116 R CB -0.639 29.717 30.300 0.094 0.000 0.866 116 R HN 0.308 nan 8.270 nan 0.000 0.446 117 L N -0.663 120.551 121.223 -0.015 0.000 1.989 117 L HA -0.144 4.196 4.340 0.000 0.000 0.211 117 L C 2.551 179.413 176.870 -0.013 0.000 1.071 117 L CA 1.803 56.647 54.840 0.006 0.000 0.749 117 L CB -1.041 41.014 42.059 -0.005 0.000 0.890 117 L HN 0.283 nan 8.230 nan 0.000 0.431 118 G N -0.222 108.543 108.800 -0.059 0.000 2.402 118 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 118 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 118 G C 1.660 176.528 174.900 -0.054 0.000 1.162 118 G CA 0.460 45.512 45.100 -0.081 0.000 0.777 118 G HN 0.199 nan 8.290 nan 0.000 0.539 119 L N 0.187 121.386 121.223 -0.040 0.000 2.042 119 L HA -0.128 4.212 4.340 0.000 0.000 0.210 119 L C 2.992 179.930 176.870 0.114 0.000 1.076 119 L CA 0.691 55.553 54.840 0.038 0.000 0.749 119 L CB -0.377 41.690 42.059 0.013 0.000 0.893 119 L HN 0.115 nan 8.230 nan 0.000 0.432 120 V N -0.422 119.567 119.914 0.124 0.000 2.323 120 V HA -0.220 3.900 4.120 0.000 0.000 0.244 120 V C 2.683 178.832 176.094 0.093 0.000 1.041 120 V CA 1.634 64.022 62.300 0.147 0.000 1.025 120 V CB -0.796 31.113 31.823 0.145 0.000 0.656 120 V HN 0.468 nan 8.190 nan 0.000 0.451 121 A N -0.153 122.695 122.820 0.046 0.000 1.940 121 A HA -0.208 4.112 4.320 0.000 0.000 0.219 121 A C 2.158 179.754 177.584 0.021 0.000 1.176 121 A CA 2.094 54.139 52.037 0.014 0.000 0.631 121 A CB -0.550 18.437 19.000 -0.023 0.000 0.814 121 A HN 0.447 nan 8.150 nan 0.000 0.446 122 L N -0.451 120.785 121.223 0.022 0.000 2.056 122 L HA 0.016 4.356 4.340 0.000 0.000 0.207 122 L C 2.660 179.618 176.870 0.145 0.000 1.078 122 L CA 2.019 56.874 54.840 0.026 0.000 0.749 122 L CB -0.762 41.273 42.059 -0.040 0.000 0.901 122 L HN 0.329 nan 8.230 nan 0.000 0.433 123 A N -0.477 122.456 122.820 0.187 0.000 1.902 123 A HA -0.091 4.229 4.320 0.000 0.000 0.217 123 A C 2.463 180.168 177.584 0.201 0.000 1.181 123 A CA 1.732 53.913 52.037 0.240 0.000 0.623 123 A CB -1.152 17.982 19.000 0.224 0.000 0.818 123 A HN 0.551 nan 8.150 nan 0.000 0.443 124 A N -0.478 122.428 122.820 0.144 0.000 1.865 124 A HA -0.079 4.241 4.320 0.000 0.000 0.217 124 A C 2.262 179.918 177.584 0.120 0.000 1.191 124 A CA 2.056 54.164 52.037 0.118 0.000 0.623 124 A CB -1.101 17.944 19.000 0.075 0.000 0.826 124 A HN 0.425 nan 8.150 nan 0.000 0.444 125 V N 0.621 120.594 119.914 0.098 0.000 2.295 125 V HA -0.259 3.861 4.120 0.000 0.000 0.246 125 V C 2.430 178.610 176.094 0.142 0.000 1.049 125 V CA 2.392 64.745 62.300 0.089 0.000 1.024 125 V CB -1.128 30.724 31.823 0.048 0.000 0.648 125 V HN 0.781 nan 8.190 nan 0.000 0.447 126 N N -0.049 118.781 118.700 0.216 0.000 2.166 126 N HA -0.167 4.573 4.740 0.000 0.000 0.186 126 N C 1.716 177.466 175.510 0.401 0.000 1.019 126 N CA 2.038 55.280 53.050 0.320 0.000 0.856 126 N CB -0.186 38.606 38.487 0.508 0.000 0.993 126 N HN 0.460 nan 8.380 nan 0.000 0.426 127 T N -0.673 114.095 114.554 0.356 0.000 2.812 127 T HA 0.042 4.392 4.350 0.000 0.000 0.264 127 T C 1.809 176.691 174.700 0.304 0.000 1.042 127 T CA 1.125 63.450 62.100 0.376 0.000 1.140 127 T CB -0.457 68.563 68.868 0.254 0.000 0.870 127 T HN 0.414 nan 8.240 nan 0.000 0.445 128 A N 0.919 123.859 122.820 0.200 0.000 1.969 128 A HA 0.084 4.404 4.320 0.000 0.000 0.218 128 A C 2.223 179.875 177.584 0.113 0.000 1.169 128 A CA 0.881 53.000 52.037 0.137 0.000 0.635 128 A CB -0.659 18.396 19.000 0.092 0.000 0.810 128 A HN 0.511 nan 8.150 nan 0.000 0.445 129 I N -2.617 118.015 120.570 0.103 0.000 2.315 129 I HA -0.258 3.913 4.170 0.000 0.000 0.248 129 I C 2.361 178.479 176.117 0.002 0.000 1.117 129 I CA 1.013 62.318 61.300 0.008 0.000 1.404 129 I CB -0.278 37.681 38.000 -0.068 0.000 1.071 129 I HN 0.534 nan 8.210 nan 0.000 0.419 130 W N 1.384 122.754 121.300 0.117 0.000 2.358 130 W HA -0.266 4.394 4.660 0.000 0.000 0.303 130 W C 2.307 178.803 176.519 -0.038 0.000 1.208 130 W CA 1.553 58.966 57.345 0.113 0.000 1.274 130 W CB -0.274 29.382 29.460 0.326 0.000 1.138 130 W HN 0.188 nan 8.180 nan 0.000 0.515 131 D N -0.445 120.079 120.400 0.206 0.000 2.178 131 D HA -0.159 4.481 4.640 0.000 0.000 0.202 131 D C 2.127 178.427 176.300 0.001 0.000 0.974 131 D CA 1.770 55.788 54.000 0.030 0.000 0.841 131 D CB -0.250 40.573 40.800 0.037 0.000 0.953 131 D HN 0.015 nan 8.370 nan 0.000 0.478 132 A N 0.213 123.045 122.820 0.020 0.000 1.855 132 A HA -0.104 4.216 4.320 0.000 0.000 0.215 132 A C 2.515 180.083 177.584 -0.026 0.000 1.191 132 A CA 2.025 54.056 52.037 -0.010 0.000 0.613 132 A CB -1.288 17.703 19.000 -0.014 0.000 0.829 132 A HN 0.369 nan 8.150 nan 0.000 0.442 133 V N -0.980 118.914 119.914 -0.032 0.000 2.759 133 V HA 0.015 4.135 4.120 0.000 0.000 0.256 133 V C 2.066 178.141 176.094 -0.032 0.000 1.080 133 V CA 2.239 64.513 62.300 -0.043 0.000 1.101 133 V CB -1.200 30.567 31.823 -0.093 0.000 0.698 133 V HN 0.429 nan 8.190 nan 0.000 0.477 134 G N 0.104 108.881 108.800 -0.038 0.000 2.394 134 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 134 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 134 G C 1.631 176.460 174.900 -0.118 0.000 1.165 134 G CA 0.791 45.818 45.100 -0.122 0.000 0.784 134 G HN 0.542 nan 8.290 nan 0.000 0.535 135 K N 0.528 120.876 120.400 -0.088 0.000 2.097 135 K HA 0.119 4.439 4.320 0.000 0.000 0.205 135 K C 2.875 179.443 176.600 -0.053 0.000 1.050 135 K CA 0.856 57.102 56.287 -0.069 0.000 0.938 135 K CB -0.149 32.323 32.500 -0.046 0.000 0.718 135 K HN 0.250 nan 8.250 nan 0.000 0.442 136 A N 1.058 123.851 122.820 -0.045 0.000 1.972 136 A HA -0.082 4.238 4.320 0.000 0.000 0.219 136 A C 1.841 179.400 177.584 -0.041 0.000 1.169 136 A CA 1.173 53.189 52.037 -0.036 0.000 0.635 136 A CB -0.350 18.630 19.000 -0.032 0.000 0.810 136 A HN 0.178 nan 8.150 nan 0.000 0.446 137 L N -2.168 119.022 121.223 -0.054 0.000 2.607 137 L HA 0.150 4.490 4.340 0.000 0.000 0.228 137 L C 0.228 177.054 176.870 -0.073 0.000 1.123 137 L CA -0.285 54.520 54.840 -0.058 0.000 0.890 137 L CB -0.189 41.834 42.059 -0.059 0.000 1.103 137 L HN 0.165 nan 8.230 nan 0.000 0.468 141 L N 0.862 121.581 121.223 -0.840 0.000 2.081 141 L HA -0.119 4.221 4.340 0.000 0.000 0.212 141 L C 2.561 179.024 176.870 -0.678 0.000 1.080 141 L CA 1.943 56.066 54.840 -1.195 0.000 0.754 141 L CB -1.317 39.606 42.059 -1.894 0.000 0.893 141 L HN 0.729 nan 8.230 nan 0.000 0.433 142 W N 0.142 121.447 121.300 0.009 0.000 2.350 142 W HA -0.234 4.426 4.660 0.000 0.000 0.289 142 W C 2.059 178.629 176.519 0.084 0.000 1.215 142 W CA 1.254 58.719 57.345 0.200 0.000 1.236 142 W CB -0.856 28.717 29.460 0.189 0.000 1.130 142 W HN 0.248 nan 8.180 nan 0.000 0.541 143 K N 0.665 120.491 120.400 -0.957 0.000 2.128 143 K HA -0.091 4.229 4.320 0.000 0.000 0.202 143 K C 2.312 178.671 176.600 -0.401 0.000 1.050 143 K CA 0.716 56.464 56.287 -0.898 0.000 0.966 143 K CB -0.336 31.281 32.500 -1.471 0.000 0.759 143 K HN 0.048 nan 8.250 nan 0.000 0.454 144 L N 0.659 121.611 121.223 -0.451 0.000 2.079 144 L HA -0.134 4.206 4.340 0.000 0.000 0.210 144 L C 1.387 178.207 176.870 -0.083 0.000 1.081 144 L CA 1.571 56.239 54.840 -0.287 0.000 0.752 144 L CB -0.426 41.393 42.059 -0.399 0.000 0.896 144 L HN 0.340 nan 8.230 nan 0.000 0.433 145 W N -0.382 120.840 121.300 -0.129 0.000 3.180 145 W HA 0.382 5.042 4.660 0.000 0.000 0.254 145 W C 1.588 178.116 176.519 0.013 0.000 1.318 145 W CA 0.738 58.023 57.345 -0.100 0.000 1.608 145 W CB -0.567 28.805 29.460 -0.147 0.000 1.124 145 W HN 0.464 nan 8.180 nan 0.000 0.694 146 G N -1.628 107.302 108.800 0.217 0.000 3.768 146 G HA2 -0.020 3.941 3.960 0.000 0.000 0.214 146 G HA3 -0.020 3.941 3.960 0.000 0.000 0.214 146 G C 0.952 175.975 174.900 0.205 0.000 1.058 146 G CA -0.157 45.071 45.100 0.213 0.000 0.890 146 G HN 0.460 nan 8.290 nan 0.000 0.393 147 G N -0.074 108.878 108.800 0.252 0.000 2.249 147 G HA2 -0.298 3.663 3.960 0.000 0.000 0.273 147 G HA3 -0.298 3.663 3.960 0.000 0.000 0.273 147 G C 0.819 175.959 174.900 0.400 0.000 1.036 147 G CA 1.202 46.499 45.100 0.328 0.000 0.824 147 G HN 1.538 nan 8.290 nan 0.000 0.504 148 Y N 0.806 121.276 120.300 0.284 0.000 2.114 148 Y HA -0.061 4.489 4.550 0.000 0.000 0.282 148 Y C 1.654 177.669 175.900 0.192 0.000 1.165 148 Y CA 2.534 60.759 58.100 0.208 0.000 1.148 148 Y CB 0.159 38.731 38.460 0.187 0.000 0.972 148 Y HN 0.804 nan 8.280 nan 0.000 0.504 149 R N -1.077 119.539 120.500 0.194 0.000 2.733 149 R HA 0.243 4.584 4.340 0.000 0.000 0.272 149 R C -0.610 175.577 176.300 -0.189 0.000 1.029 149 R CA -0.183 55.901 56.100 -0.026 0.000 0.888 149 R CB 0.146 30.426 30.300 -0.034 0.000 1.251 149 R HN 0.135 nan 8.270 nan 0.000 0.464 150 N N -0.130 118.244 118.700 -0.544 0.000 2.177 150 N HA 0.021 4.761 4.740 0.000 0.000 0.218 150 N C -0.865 174.292 175.510 -0.589 0.000 1.182 150 N CA -0.218 52.184 53.050 -1.081 0.000 0.882 150 N CB 0.594 38.139 38.487 -1.569 0.000 1.052 150 N HN 0.744 nan 8.380 nan 0.000 0.519 151 E N 0.666 120.678 120.200 -0.312 0.000 2.317 151 E HA 0.599 4.950 4.350 0.000 0.000 0.270 151 E C -1.265 175.274 176.600 -0.102 0.000 0.885 151 E CA -1.054 55.229 56.400 -0.194 0.000 0.760 151 E CB 2.037 31.647 29.700 -0.149 0.000 1.227 151 E HN 0.055 nan 8.360 nan 0.000 0.434 152 L N -2.037 119.137 121.223 -0.081 0.000 2.710 152 L HA 0.633 4.973 4.340 0.000 0.000 0.260 152 L C -3.017 173.821 176.870 -0.053 0.000 0.993 152 L CA -2.159 52.654 54.840 -0.045 0.000 0.877 152 L CB 0.560 42.601 42.059 -0.031 0.000 1.461 152 L HN 0.448 nan 8.230 nan 0.000 0.413 156 A N 2.845 125.440 122.820 -0.374 0.000 2.340 156 A HA 0.894 5.214 4.320 0.000 0.000 0.331 156 A C -0.776 176.570 177.584 -0.396 0.000 1.140 156 A CA -0.707 51.074 52.037 -0.426 0.000 0.801 156 A CB 1.145 19.747 19.000 -0.663 0.000 1.234 156 A HN 0.629 nan 8.150 nan 0.000 0.469 157 I N 2.072 122.474 120.570 -0.279 0.000 2.312 157 I HA 0.547 4.718 4.170 0.000 0.000 0.291 157 I C 0.902 177.082 176.117 0.106 0.000 1.031 157 I CA 0.573 61.805 61.300 -0.114 0.000 1.293 157 I CB 1.194 39.130 38.000 -0.106 0.000 1.403 157 I HN 0.833 nan 8.210 nan 0.000 0.484 158 G N 2.837 111.606 108.800 -0.052 0.000 2.694 158 G HA2 0.502 4.463 3.960 0.000 0.000 0.246 158 G HA3 0.502 4.463 3.960 0.000 0.000 0.246 158 G C 0.196 174.911 174.900 -0.308 0.000 1.205 158 G CA -0.138 44.994 45.100 0.054 0.000 0.891 158 G HN 0.865 nan 8.290 nan 0.000 0.515 159 G N -1.074 107.638 108.800 -0.147 0.000 2.272 159 G HA2 -0.210 3.750 3.960 0.000 0.000 0.280 159 G HA3 -0.210 3.750 3.960 0.000 0.000 0.280 159 G C 0.048 174.485 174.900 -0.772 0.000 1.067 159 G CA 0.564 45.269 45.100 -0.659 0.000 0.902 159 G HN 0.785 nan 8.290 nan 0.000 0.500 160 Y N -1.052 119.048 120.300 -0.334 0.000 2.397 160 Y HA 0.417 4.967 4.550 0.000 0.000 0.335 160 Y C 1.250 176.990 175.900 -0.267 0.000 1.213 160 Y CA -0.266 57.673 58.100 -0.268 0.000 1.391 160 Y CB 0.390 38.787 38.460 -0.106 0.000 1.293 160 Y HN 0.282 nan 8.280 nan 0.000 0.557 161 Y N 0.975 121.307 120.300 0.053 0.000 2.511 161 Y HA 0.285 4.836 4.550 0.000 0.000 0.332 161 Y C 1.261 177.184 175.900 0.039 0.000 1.177 161 Y CA 0.917 59.032 58.100 0.024 0.000 1.422 161 Y CB 0.447 38.921 38.460 0.023 0.000 1.271 161 Y HN 0.831 nan 8.280 nan 0.000 0.550 162 G N 0.790 109.699 108.800 0.182 0.000 2.195 162 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 162 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 162 G C -0.028 174.901 174.900 0.048 0.000 0.990 162 G CA -0.144 45.014 45.100 0.097 0.000 0.639 162 G HN 0.783 nan 8.290 nan 0.000 0.514 163 E N -1.181 119.043 120.200 0.041 0.000 2.252 163 E HA -0.215 4.135 4.350 0.000 0.000 0.218 163 E C -0.908 175.680 176.600 -0.020 0.000 1.253 163 E CA 0.991 57.396 56.400 0.008 0.000 0.705 163 E CB -1.764 27.941 29.700 0.008 0.000 1.172 163 E HN 0.589 nan 8.360 nan 0.000 0.369 164 P HA -0.110 nan 4.420 nan 0.000 0.222 164 P C 1.104 178.329 177.300 -0.126 0.000 1.147 164 P CA 0.915 63.965 63.100 -0.083 0.000 0.790 164 P CB 0.187 31.816 31.700 -0.119 0.000 0.780 165 L N -1.162 119.989 121.223 -0.119 0.000 2.965 165 L HA 0.440 4.780 4.340 0.000 0.000 0.254 165 L C 0.992 177.773 176.870 -0.149 0.000 1.220 165 L CA -0.092 54.628 54.840 -0.201 0.000 1.023 165 L CB -0.210 41.698 42.059 -0.251 0.000 1.355 165 L HN 0.088 nan 8.230 nan 0.000 0.545 166 G N 0.479 109.222 108.800 -0.096 0.000 2.685 166 G HA2 -0.214 3.746 3.960 0.000 0.000 0.387 166 G HA3 -0.214 3.746 3.960 0.000 0.000 0.387 166 G C -0.135 174.736 174.900 -0.048 0.000 1.324 166 G CA -0.364 44.692 45.100 -0.073 0.000 0.878 166 G HN 0.327 nan 8.290 nan 0.000 0.527 167 S N -0.726 114.948 115.700 -0.044 0.000 2.576 167 S HA 0.435 4.905 4.470 0.000 0.000 0.272 167 S C 1.902 176.486 174.600 -0.027 0.000 1.352 167 S CA 0.187 58.370 58.200 -0.027 0.000 1.021 167 S CB 0.809 63.987 63.200 -0.037 0.000 0.887 167 S HN 0.977 nan 8.310 nan 0.000 0.542 168 I N 1.662 122.243 120.570 0.018 0.000 2.113 168 I HA -0.305 3.866 4.170 0.000 0.000 0.242 168 I C 2.911 178.999 176.117 -0.048 0.000 1.064 168 I CA 1.975 63.318 61.300 0.070 0.000 1.320 168 I CB -1.143 36.930 38.000 0.122 0.000 1.028 168 I HN 0.883 nan 8.210 nan 0.000 0.406 169 A N 0.386 123.122 122.820 -0.140 0.000 1.908 169 A HA -0.259 4.061 4.320 0.000 0.000 0.218 169 A C 1.976 179.258 177.584 -0.503 0.000 1.181 169 A CA 2.264 54.093 52.037 -0.347 0.000 0.627 169 A CB -0.604 18.219 19.000 -0.296 0.000 0.818 169 A HN 0.408 nan 8.150 nan 0.000 0.445 170 D N -0.378 119.865 120.400 -0.261 0.000 2.149 170 D HA -0.032 4.608 4.640 0.000 0.000 0.201 170 D C 1.210 177.417 176.300 -0.155 0.000 0.972 170 D CA 0.667 54.563 54.000 -0.173 0.000 0.835 170 D CB -0.202 40.542 40.800 -0.093 0.000 0.966 170 D HN 0.739 nan 8.370 nan 0.000 0.476 174 N N 1.254 119.951 118.700 -0.004 0.000 2.120 174 N HA -0.155 4.585 4.740 0.000 0.000 0.188 174 N C 1.352 176.855 175.510 -0.011 0.000 1.024 174 N CA 1.847 54.856 53.050 -0.069 0.000 0.852 174 N CB -0.203 38.177 38.487 -0.179 0.000 1.003 174 N HN 0.257 nan 8.380 nan 0.000 0.424 175 Y N 0.474 120.867 120.300 0.156 0.000 2.373 175 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 175 Y C 2.549 178.571 175.900 0.203 0.000 1.129 175 Y CA 0.716 58.943 58.100 0.211 0.000 1.226 175 Y CB -0.718 37.939 38.460 0.328 0.000 1.000 175 Y HN 0.229 nan 8.280 nan 0.000 0.549 176 Q N 0.251 120.187 119.800 0.226 0.000 2.079 176 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 176 Q C 2.112 178.179 176.000 0.112 0.000 0.974 176 Q CA 1.618 57.494 55.803 0.121 0.000 0.840 176 Q CB -0.037 28.666 28.738 -0.059 0.000 0.898 176 Q HN 0.469 nan 8.270 nan 0.000 0.430 177 E N -0.156 120.090 120.200 0.078 0.000 2.058 177 E HA -0.196 4.154 4.350 0.000 0.000 0.194 177 E C 1.740 178.392 176.600 0.087 0.000 0.997 177 E CA 1.324 57.756 56.400 0.053 0.000 0.801 177 E CB -0.149 29.566 29.700 0.024 0.000 0.746 177 E HN 0.399 nan 8.360 nan 0.000 0.450 178 L N -0.549 120.753 121.223 0.131 0.000 2.549 178 L HA -0.011 4.329 4.340 0.000 0.000 0.230 178 L C 1.517 178.507 176.870 0.200 0.000 1.162 178 L CA 0.625 55.568 54.840 0.172 0.000 0.834 178 L CB -0.598 41.600 42.059 0.231 0.000 0.947 178 L HN 0.343 nan 8.230 nan 0.000 0.452 179 G N 0.515 109.425 108.800 0.183 0.000 2.147 179 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 179 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 179 G C 0.164 175.168 174.900 0.172 0.000 1.005 179 G CA -0.146 45.050 45.100 0.161 0.000 0.713 179 G HN 0.242 nan 8.290 nan 0.000 0.515 180 L N -0.494 120.867 121.223 0.229 0.000 2.453 180 L HA 0.539 4.879 4.340 0.000 0.000 0.261 180 L C 2.011 178.951 176.870 0.116 0.000 1.179 180 L CA 0.032 54.965 54.840 0.155 0.000 0.813 180 L CB 0.828 42.981 42.059 0.157 0.000 1.110 180 L HN 0.195 nan 8.230 nan 0.000 0.466 181 A N 1.296 124.076 122.820 -0.067 0.000 2.016 181 A HA 0.381 4.701 4.320 0.000 0.000 0.217 181 A C 0.895 178.109 177.584 -0.616 0.000 1.162 181 A CA 1.241 53.170 52.037 -0.181 0.000 0.662 181 A CB -0.236 18.658 19.000 -0.176 0.000 0.812 181 A HN 0.905 nan 8.150 nan 0.000 0.450 182 G N -2.608 105.684 108.800 -0.847 0.000 2.435 182 G HA2 0.451 4.411 3.960 0.000 0.000 0.296 182 G HA3 0.451 4.411 3.960 0.000 0.000 0.296 182 G C -1.424 173.016 174.900 -0.766 0.000 1.240 182 G CA 0.300 44.440 45.100 -1.600 0.000 0.872 182 G HN 1.012 nan 8.290 nan 0.000 0.480 183 V N -0.467 119.144 119.914 -0.505 0.000 3.114 183 V HA 0.832 4.952 4.120 0.000 0.000 0.308 183 V C -1.263 174.722 176.094 -0.182 0.000 1.168 183 V CA -0.915 61.247 62.300 -0.230 0.000 1.015 183 V CB 2.152 34.025 31.823 0.083 0.000 1.050 183 V HN 0.801 nan 8.190 nan 0.000 0.433 184 K N 4.587 124.902 120.400 -0.142 0.000 2.423 184 K HA 0.347 4.667 4.320 0.000 0.000 0.234 184 K C -1.207 175.389 176.600 -0.007 0.000 1.051 184 K CA -0.524 55.713 56.287 -0.082 0.000 1.021 184 K CB 0.453 32.906 32.500 -0.077 0.000 1.474 184 K HN 0.605 nan 8.250 nan 0.000 0.474 185 F N 4.144 124.024 119.950 -0.116 0.000 2.541 185 F HA 0.065 4.593 4.527 0.000 0.000 0.378 185 F C 0.522 176.244 175.800 -0.131 0.000 1.068 185 F CA 0.197 58.126 58.000 -0.117 0.000 1.199 185 F CB 0.502 39.450 39.000 -0.088 0.000 1.091 185 F HN 0.199 nan 8.300 nan 0.000 0.555 186 K N 5.721 125.794 120.400 -0.546 0.000 2.350 186 K HA 0.406 4.726 4.320 0.000 0.000 0.279 186 K C 0.020 176.423 176.600 -0.329 0.000 1.027 186 K CA -0.020 56.026 56.287 -0.401 0.000 0.969 186 K CB 1.197 33.362 32.500 -0.558 0.000 0.954 186 K HN 0.550 nan 8.250 nan 0.000 0.474 187 V N -2.149 117.768 119.914 0.006 0.000 3.427 187 V HA 0.743 4.863 4.120 0.000 0.000 0.311 187 V C 0.815 177.003 176.094 0.156 0.000 1.473 187 V CA -0.130 62.295 62.300 0.208 0.000 0.978 187 V CB 0.643 32.658 31.823 0.320 0.000 1.101 187 V HN 0.771 nan 8.190 nan 0.000 0.481 188 G N -0.785 107.908 108.800 -0.180 0.000 2.184 188 G HA2 -0.075 3.885 3.960 0.000 0.000 0.264 188 G HA3 -0.075 3.885 3.960 0.000 0.000 0.264 188 G C 0.938 175.590 174.900 -0.414 0.000 0.975 188 G CA 0.694 45.204 45.100 -0.984 0.000 0.642 188 G HN 2.050 nan 8.290 nan 0.000 0.536 189 G N -0.855 107.911 108.800 -0.055 0.000 3.079 189 G HA2 0.606 4.566 3.960 0.000 0.000 0.233 189 G HA3 0.606 4.566 3.960 0.000 0.000 0.233 189 G C 0.656 175.493 174.900 -0.105 0.000 1.062 189 G CA 0.557 45.550 45.100 -0.177 0.000 0.809 189 G HN 0.525 nan 8.290 nan 0.000 0.535 190 L N 0.007 121.302 121.223 0.120 0.000 2.305 190 L HA 0.566 4.906 4.340 0.000 0.000 0.261 190 L C 0.810 177.819 176.870 0.231 0.000 1.100 190 L CA -1.056 53.867 54.840 0.137 0.000 1.073 190 L CB 1.175 43.338 42.059 0.173 0.000 1.656 190 L HN 0.077 nan 8.230 nan 0.000 0.536 191 S N -0.438 115.359 115.700 0.161 0.000 2.632 191 S HA 0.367 4.837 4.470 0.000 0.000 0.267 191 S C 0.885 175.553 174.600 0.113 0.000 1.276 191 S CA -0.030 58.245 58.200 0.126 0.000 0.998 191 S CB 1.468 64.714 63.200 0.076 0.000 0.953 191 S HN 0.656 nan 8.310 nan 0.000 0.547 192 A N 1.926 124.762 122.820 0.027 0.000 1.908 192 A HA 0.085 4.405 4.320 0.000 0.000 0.218 192 A C 2.422 180.015 177.584 0.016 0.000 1.181 192 A CA 2.038 54.055 52.037 -0.034 0.000 0.627 192 A CB -1.759 17.195 19.000 -0.077 0.000 0.818 192 A HN 1.397 nan 8.150 nan 0.000 0.445 193 A N -0.391 122.446 122.820 0.028 0.000 1.877 193 A HA -0.164 4.156 4.320 0.000 0.000 0.216 193 A C 1.930 179.546 177.584 0.054 0.000 1.186 193 A CA 2.017 54.073 52.037 0.032 0.000 0.620 193 A CB -0.532 18.485 19.000 0.029 0.000 0.822 193 A HN 0.541 nan 8.150 nan 0.000 0.443 194 E N 0.334 120.583 120.200 0.082 0.000 2.015 194 E HA -0.141 4.209 4.350 0.000 0.000 0.191 194 E C 1.719 178.404 176.600 0.141 0.000 0.991 194 E CA 1.429 57.894 56.400 0.109 0.000 0.802 194 E CB -0.197 29.581 29.700 0.130 0.000 0.759 194 E HN 0.548 nan 8.360 nan 0.000 0.447 195 D N 0.188 120.701 120.400 0.188 0.000 2.149 195 D HA -0.175 4.465 4.640 0.000 0.000 0.198 195 D C 1.844 178.219 176.300 0.125 0.000 0.990 195 D CA 1.354 55.491 54.000 0.228 0.000 0.839 195 D CB -0.256 40.737 40.800 0.322 0.000 0.948 195 D HN 0.203 nan 8.370 nan 0.000 0.460 196 A N 1.268 124.127 122.820 0.065 0.000 1.940 196 A HA -0.092 4.228 4.320 0.000 0.000 0.219 196 A C 2.362 179.942 177.584 -0.006 0.000 1.176 196 A CA 2.221 54.260 52.037 0.003 0.000 0.631 196 A CB -0.598 18.397 19.000 -0.008 0.000 0.814 196 A HN 0.256 nan 8.150 nan 0.000 0.446 197 A N -0.299 122.535 122.820 0.024 0.000 1.898 197 A HA -0.134 4.186 4.320 0.000 0.000 0.216 197 A C 2.243 179.831 177.584 0.007 0.000 1.181 197 A CA 1.469 53.515 52.037 0.015 0.000 0.620 197 A CB -0.424 18.597 19.000 0.036 0.000 0.819 197 A HN 0.555 nan 8.150 nan 0.000 0.442 198 R N -0.493 120.041 120.500 0.057 0.000 2.081 198 R HA -0.023 4.317 4.340 0.000 0.000 0.235 198 R C 1.965 178.170 176.300 -0.158 0.000 1.131 198 R CA 1.613 57.763 56.100 0.083 0.000 0.960 198 R CB -0.484 29.999 30.300 0.305 0.000 0.856 198 R HN 0.572 nan 8.270 nan 0.000 0.436 199 I N 0.193 120.642 120.570 -0.202 0.000 2.286 199 I HA -0.240 3.930 4.170 0.000 0.000 0.248 199 I C 2.006 177.944 176.117 -0.298 0.000 1.115 199 I CA 1.283 62.333 61.300 -0.417 0.000 1.392 199 I CB -0.440 37.422 38.000 -0.230 0.000 1.065 199 I HN 0.182 nan 8.210 nan 0.000 0.418 200 T N 0.907 115.362 114.554 -0.165 0.000 2.708 200 T HA -0.155 4.195 4.350 0.000 0.000 0.266 200 T C 2.158 176.784 174.700 -0.123 0.000 1.037 200 T CA 1.407 63.437 62.100 -0.117 0.000 1.146 200 T CB -0.411 68.416 68.868 -0.068 0.000 0.865 200 T HN 0.469 nan 8.240 nan 0.000 0.435 201 A N 1.956 124.706 122.820 -0.117 0.000 1.869 201 A HA -0.089 4.231 4.320 0.000 0.000 0.218 201 A C 2.697 180.197 177.584 -0.141 0.000 1.203 201 A CA 2.490 54.466 52.037 -0.101 0.000 0.638 201 A CB -1.457 17.502 19.000 -0.067 0.000 0.831 201 A HN 0.545 nan 8.150 nan 0.000 0.450 202 A N -1.107 121.571 122.820 -0.236 0.000 1.903 202 A HA -0.259 4.062 4.320 0.000 0.000 0.219 202 A C 2.287 179.784 177.584 -0.144 0.000 1.191 202 A CA 2.005 53.898 52.037 -0.241 0.000 0.638 202 A CB -0.586 18.114 19.000 -0.500 0.000 0.823 202 A HN 0.428 nan 8.150 nan 0.000 0.451 203 R N -0.493 119.923 120.500 -0.140 0.000 2.083 203 R HA -0.122 4.218 4.340 0.000 0.000 0.237 203 R C 2.046 178.314 176.300 -0.055 0.000 1.137 203 R CA 1.596 57.653 56.100 -0.072 0.000 0.951 203 R CB -0.614 29.641 30.300 -0.075 0.000 0.851 203 R HN 0.601 nan 8.270 nan 0.000 0.434 204 E N 0.053 120.214 120.200 -0.064 0.000 2.085 204 E HA -0.147 4.203 4.350 0.000 0.000 0.194 204 E C 1.822 178.402 176.600 -0.034 0.000 0.994 204 E CA 1.449 57.823 56.400 -0.044 0.000 0.801 204 E CB -0.180 29.493 29.700 -0.045 0.000 0.743 204 E HN 0.328 nan 8.360 nan 0.000 0.453 205 A N 0.855 123.637 122.820 -0.064 0.000 1.930 205 A HA 0.112 4.432 4.320 0.000 0.000 0.215 205 A C 2.305 179.895 177.584 0.010 0.000 1.176 205 A CA 1.558 53.562 52.037 -0.055 0.000 0.632 205 A CB -0.266 18.590 19.000 -0.241 0.000 0.819 205 A HN 0.244 nan 8.150 nan 0.000 0.445 206 A N -1.515 121.249 122.820 -0.093 0.000 1.975 206 A HA 0.460 4.780 4.320 0.000 0.000 0.215 206 A C 1.606 179.124 177.584 -0.111 0.000 1.170 206 A CA 1.594 53.502 52.037 -0.214 0.000 0.656 206 A CB -0.838 17.939 19.000 -0.372 0.000 0.821 206 A HN 2.071 nan 8.150 nan 0.000 0.449 207 G N -1.100 107.681 108.800 -0.032 0.000 2.548 207 G HA2 -0.127 3.834 3.960 0.000 0.000 0.208 207 G HA3 -0.127 3.834 3.960 0.000 0.000 0.208 207 G C -0.132 174.787 174.900 0.032 0.000 1.308 207 G CA 0.199 45.297 45.100 -0.003 0.000 0.924 207 G HN 0.077 nan 8.290 nan 0.000 0.540 208 D N 0.754 121.175 120.400 0.035 0.000 2.262 208 D HA 0.094 4.735 4.640 0.000 0.000 0.212 208 D C 1.080 177.422 176.300 0.070 0.000 0.964 208 D CA 1.358 55.384 54.000 0.042 0.000 0.875 208 D CB -0.075 40.738 40.800 0.022 0.000 0.996 208 D HN 0.582 nan 8.370 nan 0.000 0.497 209 D N 0.573 121.022 120.400 0.082 0.000 2.558 209 D HA 0.150 4.790 4.640 0.000 0.000 0.221 209 D C -0.550 175.879 176.300 0.216 0.000 1.143 209 D CA -0.389 53.671 54.000 0.100 0.000 1.010 209 D CB -0.366 40.475 40.800 0.069 0.000 1.068 209 D HN -0.061 nan 8.370 nan 0.000 0.511 210 F N 1.115 121.050 119.950 -0.024 0.000 2.651 210 F HA 0.307 4.834 4.527 0.000 0.000 0.327 210 F C -1.321 174.444 175.800 -0.057 0.000 1.133 210 F CA -1.053 56.931 58.000 -0.027 0.000 1.076 210 F CB 1.022 40.018 39.000 -0.007 0.000 1.315 210 F HN 0.033 nan 8.300 nan 0.000 0.499 211 I N 6.336 126.613 120.570 -0.487 0.000 2.529 211 I HA 0.295 4.465 4.170 0.000 0.000 0.284 211 I C -0.308 175.541 176.117 -0.446 0.000 1.082 211 I CA -0.010 61.045 61.300 -0.408 0.000 1.406 211 I CB 0.759 38.506 38.000 -0.422 0.000 1.405 211 I HN 0.399 nan 8.210 nan 0.000 0.548 212 I N 6.097 126.495 120.570 -0.287 0.000 2.493 212 I HA 0.260 4.430 4.170 0.000 0.000 0.279 212 I C -0.817 175.139 176.117 -0.269 0.000 1.045 212 I CA -0.261 60.905 61.300 -0.223 0.000 1.106 212 I CB 1.395 39.322 38.000 -0.120 0.000 1.216 212 I HN 0.530 nan 8.210 nan 0.000 0.459 213 C N 6.605 125.707 119.300 -0.331 0.000 2.376 213 C HA 0.651 5.111 4.460 0.000 0.000 0.335 213 C C 0.362 175.291 174.990 -0.101 0.000 1.229 213 C CA -0.646 58.135 59.018 -0.394 0.000 1.867 213 C CB 1.062 28.320 27.740 -0.803 0.000 2.319 213 C HN 0.660 nan 8.230 nan 0.000 0.515 214 I N 0.140 120.724 120.570 0.023 0.000 2.562 214 I HA 0.748 4.918 4.170 0.000 0.000 0.301 214 I C -1.024 175.265 176.117 0.285 0.000 1.003 214 I CA -0.066 61.301 61.300 0.113 0.000 1.127 214 I CB 1.785 39.756 38.000 -0.048 0.000 1.304 214 I HN 0.441 nan 8.210 nan 0.000 0.446 215 D N 3.869 124.421 120.400 0.255 0.000 2.620 215 D HA 0.572 5.212 4.640 0.000 0.000 0.252 215 D C 0.201 176.647 176.300 0.244 0.000 1.207 215 D CA -0.451 53.723 54.000 0.289 0.000 0.884 215 D CB 2.264 43.184 40.800 0.201 0.000 1.262 215 D HN 0.722 nan 8.370 nan 0.000 0.552 216 A N 3.702 126.705 122.820 0.304 0.000 2.132 216 A HA 0.107 4.428 4.320 0.000 0.000 0.213 216 A C 0.837 178.443 177.584 0.036 0.000 1.154 216 A CA 0.102 52.213 52.037 0.124 0.000 0.753 216 A CB -0.238 18.826 19.000 0.108 0.000 0.826 216 A HN 0.690 nan 8.150 nan 0.000 0.469 217 N N -0.138 118.616 118.700 0.089 0.000 2.758 217 N HA -0.205 4.535 4.740 0.000 0.000 0.248 217 N C -0.501 175.041 175.510 0.053 0.000 1.076 217 N CA 1.212 54.312 53.050 0.084 0.000 0.696 217 N CB -1.826 36.721 38.487 0.099 0.000 0.979 217 N HN 0.772 nan 8.380 nan 0.000 0.550 218 Q N -3.472 116.347 119.800 0.031 0.000 2.481 218 Q HA -0.230 4.111 4.340 0.000 0.000 0.272 218 Q C 1.110 177.128 176.000 0.029 0.000 1.157 218 Q CA 1.028 56.852 55.803 0.035 0.000 0.935 218 Q CB -1.869 26.926 28.738 0.096 0.000 1.338 218 Q HN 0.655 nan 8.270 nan 0.000 0.494 219 G N -1.393 107.371 108.800 -0.059 0.000 2.986 219 G HA2 0.146 4.106 3.960 0.000 0.000 0.213 219 G HA3 0.146 4.106 3.960 0.000 0.000 0.213 219 G C -0.076 174.769 174.900 -0.092 0.000 1.156 219 G CA 0.056 45.091 45.100 -0.109 0.000 0.763 219 G HN 0.192 nan 8.290 nan 0.000 0.547 220 Y N -0.235 120.109 120.300 0.072 0.000 2.488 220 Y HA 0.657 5.207 4.550 0.000 0.000 0.325 220 Y C 0.253 176.165 175.900 0.020 0.000 1.204 220 Y CA -1.582 56.556 58.100 0.063 0.000 1.229 220 Y CB 1.253 39.768 38.460 0.092 0.000 1.274 220 Y HN -0.263 nan 8.280 nan 0.000 0.493 221 K N 2.552 123.094 120.400 0.237 0.000 2.172 221 K HA 0.317 4.637 4.320 0.000 0.000 0.276 221 K C -1.979 174.658 176.600 0.062 0.000 1.013 221 K CA -2.163 54.188 56.287 0.107 0.000 0.913 221 K CB 0.922 33.476 32.500 0.089 0.000 1.055 221 K HN 0.175 nan 8.250 nan 0.000 0.461 222 P HA -0.356 nan 4.420 nan 0.000 0.222 222 P C 0.520 177.813 177.300 -0.012 0.000 1.159 222 P CA 2.181 65.269 63.100 -0.019 0.000 0.920 222 P CB 0.168 31.847 31.700 -0.035 0.000 0.793 223 A N -1.127 121.691 122.820 -0.004 0.000 1.908 223 A HA -0.194 4.126 4.320 0.000 0.000 0.218 223 A C 2.371 179.941 177.584 -0.024 0.000 1.181 223 A CA 2.154 54.187 52.037 -0.007 0.000 0.627 223 A CB -1.704 17.297 19.000 0.001 0.000 0.818 223 A HN 0.075 nan 8.150 nan 0.000 0.445 224 V N -0.259 119.637 119.914 -0.031 0.000 2.407 224 V HA -0.231 3.889 4.120 0.000 0.000 0.248 224 V C 3.029 178.990 176.094 -0.221 0.000 1.055 224 V CA 1.872 64.110 62.300 -0.105 0.000 1.049 224 V CB -1.156 30.625 31.823 -0.070 0.000 0.662 224 V HN 0.626 nan 8.190 nan 0.000 0.455 225 A N -0.248 122.479 122.820 -0.155 0.000 1.933 225 A HA -0.139 4.181 4.320 0.000 0.000 0.218 225 A C 2.360 179.980 177.584 0.060 0.000 1.175 225 A CA 1.943 53.943 52.037 -0.061 0.000 0.628 225 A CB -0.564 18.440 19.000 0.006 0.000 0.814 225 A HN 0.355 nan 8.150 nan 0.000 0.444 226 V N 0.413 120.336 119.914 0.015 0.000 2.358 226 V HA -0.219 3.901 4.120 0.000 0.000 0.246 226 V C 2.369 178.475 176.094 0.020 0.000 1.047 226 V CA 2.232 64.553 62.300 0.035 0.000 1.035 226 V CB -0.758 31.075 31.823 0.017 0.000 0.658 226 V HN 0.602 nan 8.190 nan 0.000 0.452 227 D N 0.231 120.621 120.400 -0.018 0.000 2.092 227 D HA -0.190 4.451 4.640 0.000 0.000 0.193 227 D C 2.006 178.283 176.300 -0.038 0.000 0.994 227 D CA 1.557 55.539 54.000 -0.030 0.000 0.828 227 D CB -0.215 40.556 40.800 -0.049 0.000 0.963 227 D HN 0.299 nan 8.370 nan 0.000 0.450 228 L N 0.229 121.407 121.223 -0.075 0.000 2.046 228 L HA -0.112 4.228 4.340 0.000 0.000 0.208 228 L C 2.403 179.241 176.870 -0.054 0.000 1.077 228 L CA 2.140 56.927 54.840 -0.089 0.000 0.747 228 L CB -1.205 40.751 42.059 -0.172 0.000 0.896 228 L HN 0.018 nan 8.230 nan 0.000 0.432 229 S N -0.583 115.137 115.700 0.035 0.000 2.353 229 S HA -0.246 4.224 4.470 0.000 0.000 0.222 229 S C 2.204 176.818 174.600 0.022 0.000 1.035 229 S CA 1.626 59.863 58.200 0.062 0.000 1.025 229 S CB -0.258 63.052 63.200 0.183 0.000 0.902 229 S HN 0.556 nan 8.310 nan 0.000 0.440 230 R N 0.240 120.754 120.500 0.023 0.000 2.081 230 R HA 0.008 4.349 4.340 0.000 0.000 0.235 230 R C 2.737 179.035 176.300 -0.003 0.000 1.131 230 R CA 1.633 57.741 56.100 0.013 0.000 0.960 230 R CB -0.323 29.985 30.300 0.014 0.000 0.856 230 R HN 0.387 nan 8.270 nan 0.000 0.436 231 R N 0.772 121.263 120.500 -0.015 0.000 2.127 231 R HA -0.099 4.241 4.340 0.000 0.000 0.238 231 R C 2.099 178.381 176.300 -0.030 0.000 1.134 231 R CA 1.463 57.550 56.100 -0.022 0.000 0.975 231 R CB -0.267 30.017 30.300 -0.027 0.000 0.865 231 R HN 0.403 nan 8.270 nan 0.000 0.447 232 I N -3.432 117.112 120.570 -0.043 0.000 3.861 232 I HA 0.318 4.488 4.170 0.000 0.000 0.329 232 I C 1.572 177.665 176.117 -0.039 0.000 1.321 232 I CA 0.072 61.339 61.300 -0.056 0.000 1.126 232 I CB 0.364 38.306 38.000 -0.096 0.000 1.018 232 I HN -0.119 nan 8.210 nan 0.000 0.407 233 A N 1.547 124.356 122.820 -0.018 0.000 2.084 233 A HA -0.184 4.137 4.320 0.000 0.000 0.221 233 A C 1.597 179.177 177.584 -0.007 0.000 1.161 233 A CA 1.895 53.930 52.037 -0.004 0.000 0.653 233 A CB -0.464 18.541 19.000 0.008 0.000 0.802 233 A HN 0.584 nan 8.150 nan 0.000 0.457 234 D N -0.813 119.578 120.400 -0.014 0.000 2.369 234 D HA 0.171 4.811 4.640 0.000 0.000 0.211 234 D C 1.094 177.382 176.300 -0.021 0.000 1.077 234 D CA 0.085 54.077 54.000 -0.013 0.000 0.842 234 D CB 0.223 41.017 40.800 -0.011 0.000 0.947 234 D HN 0.459 nan 8.370 nan 0.000 0.509 235 L N 0.300 121.503 121.223 -0.033 0.000 2.592 235 L HA 0.093 4.433 4.340 0.000 0.000 0.227 235 L C 0.198 177.044 176.870 -0.040 0.000 1.127 235 L CA -0.224 54.590 54.840 -0.044 0.000 0.884 235 L CB -0.585 41.433 42.059 -0.069 0.000 1.065 235 L HN -0.089 nan 8.230 nan 0.000 0.457 236 N N 1.719 120.402 118.700 -0.029 0.000 2.671 236 N HA -0.193 4.547 4.740 0.000 0.000 0.261 236 N C -0.549 174.936 175.510 -0.042 0.000 1.053 236 N CA 0.188 53.224 53.050 -0.023 0.000 0.732 236 N CB -0.627 37.850 38.487 -0.017 0.000 0.887 236 N HN 0.080 nan 8.380 nan 0.000 0.546 237 I N 1.176 121.720 120.570 -0.044 0.000 2.416 237 I HA 0.127 4.297 4.170 0.000 0.000 0.288 237 I C 1.868 177.960 176.117 -0.041 0.000 1.051 237 I CA -0.096 61.163 61.300 -0.067 0.000 1.375 237 I CB 1.223 39.178 38.000 -0.073 0.000 1.407 237 I HN 0.396 nan 8.210 nan 0.000 0.516 238 R N 6.748 127.179 120.500 -0.115 0.000 2.070 238 R HA -0.113 4.227 4.340 0.000 0.000 0.233 238 R C -0.499 175.860 176.300 0.098 0.000 1.137 238 R CA 1.682 57.717 56.100 -0.109 0.000 0.945 238 R CB 0.092 30.172 30.300 -0.366 0.000 0.845 238 R HN 0.760 nan 8.270 nan 0.000 0.430 239 W N -3.248 118.074 121.300 0.038 0.000 3.059 239 W HA 0.357 5.017 4.660 0.000 0.000 0.329 239 W C -1.904 174.716 176.519 0.167 0.000 1.246 239 W CA -2.095 55.304 57.345 0.091 0.000 1.190 239 W CB 0.029 29.536 29.460 0.078 0.000 1.423 239 W HN -0.136 nan 8.180 nan 0.000 0.571 240 F N 3.007 123.217 119.950 0.434 0.000 2.347 240 F HA 0.376 4.903 4.527 0.000 0.000 0.366 240 F C 0.114 176.066 175.800 0.253 0.000 1.107 240 F CA -0.871 57.308 58.000 0.298 0.000 1.058 240 F CB 0.953 40.058 39.000 0.175 0.000 1.236 240 F HN 0.583 nan 8.300 nan 0.000 0.456 241 E N 5.869 126.444 120.200 0.626 0.000 2.200 241 E HA 0.077 4.427 4.350 0.000 0.000 0.283 241 E C -0.336 176.351 176.600 0.145 0.000 1.015 241 E CA -0.291 56.279 56.400 0.282 0.000 0.819 241 E CB 0.680 30.603 29.700 0.372 0.000 1.081 241 E HN 0.591 nan 8.360 nan 0.000 0.397 242 E N 3.307 123.500 120.200 -0.011 0.000 2.183 242 E HA -0.184 4.167 4.350 0.000 0.000 0.196 242 E C -1.924 174.613 176.600 -0.104 0.000 1.364 242 E CA 0.381 56.749 56.400 -0.053 0.000 0.700 242 E CB -0.593 29.117 29.700 0.017 0.000 1.106 242 E HN 0.598 nan 8.360 nan 0.000 0.347 243 P HA -0.122 nan 4.420 nan 0.000 0.215 243 P C 1.133 178.374 177.300 -0.098 0.000 1.157 243 P CA 1.481 64.305 63.100 -0.461 0.000 0.859 243 P CB 0.064 31.026 31.700 -1.230 0.000 0.786 244 V N -2.819 117.019 119.914 -0.126 0.000 3.109 244 V HA 0.402 4.522 4.120 0.000 0.000 0.317 244 V C 0.237 176.296 176.094 -0.057 0.000 1.074 244 V CA -1.263 61.002 62.300 -0.058 0.000 1.033 244 V CB 0.528 32.280 31.823 -0.119 0.000 1.111 244 V HN -0.074 nan 8.190 nan 0.000 0.458 245 E N 2.270 122.432 120.200 -0.063 0.000 2.467 245 E HA -0.053 4.297 4.350 0.000 0.000 0.264 245 E C 0.936 177.439 176.600 -0.160 0.000 1.020 245 E CA 0.703 57.069 56.400 -0.056 0.000 0.945 245 E CB 0.433 30.096 29.700 -0.061 0.000 0.942 245 E HN 0.913 nan 8.360 nan 0.000 0.449 246 W N 4.298 125.547 121.300 -0.087 0.000 2.335 246 W HA -0.287 4.373 4.660 0.000 0.000 0.311 246 W C 1.642 178.079 176.519 -0.137 0.000 1.213 246 W CA 1.760 59.044 57.345 -0.102 0.000 1.274 246 W CB -1.149 28.287 29.460 -0.039 0.000 1.148 246 W HN 0.854 nan 8.180 nan 0.000 0.498 247 H N 1.096 119.461 119.070 -1.176 0.000 2.431 247 H HA -0.201 4.355 4.556 0.000 0.000 0.297 247 H C 1.146 176.211 175.328 -0.440 0.000 1.115 247 H CA 2.095 57.462 56.048 -1.135 0.000 1.277 247 H CB -1.000 27.940 29.762 -1.370 0.000 1.372 247 H HN 0.274 nan 8.280 nan 0.000 0.516 248 N N -0.142 118.132 118.700 -0.710 0.000 2.466 248 N HA 0.017 4.757 4.740 0.000 0.000 0.272 248 N C 0.235 175.562 175.510 -0.306 0.000 1.455 248 N CA 0.351 53.173 53.050 -0.380 0.000 0.875 248 N CB 0.224 38.522 38.487 -0.315 0.000 1.372 248 N HN 0.414 nan 8.380 nan 0.000 0.492 249 D N 0.432 120.671 120.400 -0.268 0.000 2.133 249 D HA -0.297 4.343 4.640 0.000 0.000 0.192 249 D C 1.310 177.505 176.300 -0.175 0.000 1.001 249 D CA 1.616 55.497 54.000 -0.199 0.000 0.844 249 D CB -0.024 40.696 40.800 -0.134 0.000 0.944 249 D HN 0.325 nan 8.370 nan 0.000 0.447 250 K N 0.211 120.518 120.400 -0.154 0.000 1.988 250 K HA -0.143 4.177 4.320 0.000 0.000 0.221 250 K C 2.563 179.076 176.600 -0.145 0.000 1.053 250 K CA 1.809 58.008 56.287 -0.147 0.000 0.959 250 K CB -0.265 32.160 32.500 -0.125 0.000 0.728 250 K HN 0.100 nan 8.250 nan 0.000 0.447 251 R N 0.956 121.381 120.500 -0.125 0.000 2.091 251 R HA -0.024 4.316 4.340 0.000 0.000 0.238 251 R C 1.433 177.660 176.300 -0.121 0.000 1.136 251 R CA 0.665 56.702 56.100 -0.105 0.000 0.959 251 R CB -0.281 29.971 30.300 -0.080 0.000 0.856 251 R HN 0.106 nan 8.270 nan 0.000 0.437 255 D N 1.394 121.669 120.400 -0.209 0.000 2.144 255 D HA -0.057 4.583 4.640 0.000 0.000 0.199 255 D C 1.836 178.080 176.300 -0.093 0.000 0.984 255 D CA 1.487 55.432 54.000 -0.091 0.000 0.834 255 D CB 0.133 40.912 40.800 -0.035 0.000 0.955 255 D HN 0.089 nan 8.370 nan 0.000 0.465 256 V N 1.001 120.838 119.914 -0.128 0.000 2.407 256 V HA -0.215 3.905 4.120 0.000 0.000 0.248 256 V C 2.576 178.623 176.094 -0.078 0.000 1.055 256 V CA 1.364 63.614 62.300 -0.084 0.000 1.049 256 V CB -0.395 31.351 31.823 -0.128 0.000 0.662 256 V HN 0.123 nan 8.190 nan 0.000 0.455 257 R N -1.093 119.285 120.500 -0.203 0.000 2.081 257 R HA -0.175 4.166 4.340 0.000 0.000 0.235 257 R C 2.302 178.554 176.300 -0.080 0.000 1.131 257 R CA 1.956 57.926 56.100 -0.217 0.000 0.960 257 R CB -0.188 29.835 30.300 -0.462 0.000 0.856 257 R HN 0.551 nan 8.270 nan 0.000 0.436 258 Y N -0.329 119.973 120.300 0.002 0.000 2.448 258 Y HA 0.055 4.605 4.550 0.000 0.000 0.289 258 Y C 1.901 177.806 175.900 0.009 0.000 1.114 258 Y CA 0.522 58.625 58.100 0.004 0.000 1.235 258 Y CB -0.092 38.365 38.460 -0.004 0.000 1.045 258 Y HN 0.111 nan 8.280 nan 0.000 0.554 259 Q N -0.591 119.293 119.800 0.140 0.000 2.396 259 Q HA 0.195 4.535 4.340 0.000 0.000 0.209 259 Q C 1.397 177.440 176.000 0.071 0.000 0.906 259 Q CA 0.343 56.200 55.803 0.089 0.000 0.927 259 Q CB 0.368 29.142 28.738 0.059 0.000 1.069 259 Q HN 0.370 nan 8.270 nan 0.000 0.523 260 G N -0.380 108.464 108.800 0.073 0.000 2.531 260 G HA2 0.223 4.183 3.960 0.000 0.000 0.281 260 G HA3 0.223 4.183 3.960 0.000 0.000 0.281 260 G C 0.264 175.214 174.900 0.083 0.000 1.382 260 G CA -0.358 44.790 45.100 0.080 0.000 1.045 260 G HN 0.069 nan 8.290 nan 0.000 0.533 261 S N -1.373 114.378 115.700 0.085 0.000 2.666 261 S HA 0.256 4.726 4.470 0.000 0.000 0.239 261 S C 0.222 174.873 174.600 0.085 0.000 1.031 261 S CA 0.200 58.444 58.200 0.073 0.000 1.015 261 S CB 0.563 63.792 63.200 0.049 0.000 0.981 261 S HN 0.994 nan 8.310 nan 0.000 0.547 262 V N 0.920 120.905 119.914 0.118 0.000 2.735 262 V HA 0.692 4.812 4.120 0.000 0.000 0.310 262 V C -3.085 173.113 176.094 0.174 0.000 1.061 262 V CA -2.684 59.699 62.300 0.139 0.000 0.913 262 V CB 1.821 33.724 31.823 0.132 0.000 1.005 262 V HN -0.096 nan 8.190 nan 0.000 0.428 263 P HA 0.139 nan 4.420 nan 0.000 0.265 263 P C -0.427 176.988 177.300 0.191 0.000 1.187 263 P CA 0.244 63.439 63.100 0.158 0.000 0.766 263 P CB 0.949 32.754 31.700 0.174 0.000 0.820 264 V N 3.285 123.238 119.914 0.065 0.000 2.532 264 V HA 0.346 4.466 4.120 0.000 0.000 0.295 264 V C 0.437 176.449 176.094 -0.136 0.000 1.041 264 V CA -0.304 61.994 62.300 -0.003 0.000 0.926 264 V CB 1.830 33.591 31.823 -0.104 0.000 0.992 264 V HN 0.842 nan 8.190 nan 0.000 0.457 265 C N 4.661 123.834 119.300 -0.212 0.000 2.482 265 C HA 0.969 5.430 4.460 0.000 0.000 0.317 265 C C -0.050 174.785 174.990 -0.259 0.000 1.197 265 C CA 0.244 59.014 59.018 -0.414 0.000 1.432 265 C CB 0.099 27.222 27.740 -1.028 0.000 2.062 265 C HN 1.260 nan 8.230 nan 0.000 0.471 266 A N 3.383 126.065 122.820 -0.229 0.000 2.581 266 A HA 0.937 5.257 4.320 0.000 0.000 0.290 266 A C 0.308 177.817 177.584 -0.124 0.000 1.119 266 A CA 0.216 52.164 52.037 -0.147 0.000 0.670 266 A CB 0.670 19.584 19.000 -0.143 0.000 1.280 266 A HN 2.420 nan 8.150 nan 0.000 0.425 267 G N -1.046 107.710 108.800 -0.073 0.000 3.110 267 G HA2 -0.141 3.819 3.960 0.000 0.000 0.205 267 G HA3 -0.141 3.819 3.960 0.000 0.000 0.205 267 G C 0.975 175.926 174.900 0.085 0.000 1.019 267 G CA 0.985 46.081 45.100 -0.007 0.000 0.826 267 G HN 1.430 nan 8.290 nan 0.000 0.481 268 Q N 0.493 120.305 119.800 0.021 0.000 2.297 268 Q HA -0.002 4.339 4.340 0.000 0.000 0.208 268 Q C 1.768 177.665 176.000 -0.172 0.000 0.981 268 Q CA 2.130 57.921 55.803 -0.020 0.000 0.876 268 Q CB -0.578 28.106 28.738 -0.089 0.000 0.921 268 Q HN 0.371 nan 8.270 nan 0.000 0.446 269 T N 0.538 114.980 114.554 -0.186 0.000 3.081 269 T HA 0.047 4.397 4.350 0.000 0.000 0.255 269 T C 0.098 174.574 174.700 -0.373 0.000 1.113 269 T CA 0.093 61.996 62.100 -0.329 0.000 1.082 269 T CB 0.117 68.854 68.868 -0.218 0.000 0.939 269 T HN 0.261 nan 8.240 nan 0.000 0.506 270 E N 1.070 121.164 120.200 -0.177 0.000 2.383 270 E HA 0.162 4.512 4.350 0.000 0.000 0.264 270 E C 0.172 176.825 176.600 0.088 0.000 1.050 270 E CA -0.309 56.027 56.400 -0.107 0.000 0.896 270 E CB 0.413 30.131 29.700 0.029 0.000 0.982 270 E HN 0.148 nan 8.360 nan 0.000 0.424 271 F N -0.079 119.889 119.950 0.029 0.000 2.664 271 F HA 0.009 4.536 4.527 0.001 0.000 0.296 271 F C 1.324 177.273 175.800 0.248 0.000 1.125 271 F CA 0.039 58.069 58.000 0.049 0.000 1.444 271 F CB -0.088 38.919 39.000 0.012 0.000 1.114 271 F HN 0.280 nan 8.300 nan 0.000 0.576 272 S N -1.972 113.996 115.700 0.446 0.000 2.672 272 S HA 0.679 5.149 4.470 0.000 0.000 0.271 272 S C 0.723 175.259 174.600 -0.108 0.000 1.171 272 S CA -0.339 58.074 58.200 0.354 0.000 0.817 272 S CB 1.085 64.471 63.200 0.310 0.000 1.150 272 S HN -0.032 nan 8.310 nan 0.000 0.478 273 A N 1.201 123.921 122.820 -0.166 0.000 1.978 273 A HA 0.049 4.369 4.320 0.000 0.000 0.220 273 A C 2.107 179.538 177.584 -0.255 0.000 1.170 273 A CA 2.208 54.018 52.037 -0.378 0.000 0.636 273 A CB -1.489 17.381 19.000 -0.217 0.000 0.810 273 A HN 0.847 nan 8.150 nan 0.000 0.448 274 S N -0.421 115.215 115.700 -0.107 0.000 2.368 274 S HA -0.022 4.448 4.470 0.000 0.000 0.224 274 S C 2.090 176.632 174.600 -0.097 0.000 1.029 274 S CA 0.977 59.136 58.200 -0.068 0.000 0.988 274 S CB -0.630 62.574 63.200 0.006 0.000 0.838 274 S HN 0.761 nan 8.310 nan 0.000 0.462 275 G N 0.762 109.507 108.800 -0.092 0.000 2.446 275 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 275 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 275 G C 1.591 176.382 174.900 -0.182 0.000 1.168 275 G CA 1.205 46.237 45.100 -0.113 0.000 0.771 275 G HN 0.567 nan 8.290 nan 0.000 0.551 276 C N 0.105 119.239 119.300 -0.276 0.000 2.413 276 C HA 0.012 4.473 4.460 0.000 0.000 0.277 276 C C 2.857 177.664 174.990 -0.304 0.000 1.265 276 C CA 0.951 59.766 59.018 -0.338 0.000 1.752 276 C CB -0.874 26.538 27.740 -0.547 0.000 1.998 276 C HN 0.626 nan 8.230 nan 0.000 0.489 277 R N 1.078 121.427 120.500 -0.251 0.000 2.120 277 R HA -0.131 4.209 4.340 0.000 0.000 0.234 277 R C 1.469 177.635 176.300 -0.223 0.000 1.123 277 R CA 2.026 58.005 56.100 -0.203 0.000 0.975 277 R CB -0.404 29.844 30.300 -0.087 0.000 0.866 277 R HN 0.424 nan 8.270 nan 0.000 0.446 278 D N 0.730 121.024 120.400 -0.176 0.000 2.097 278 D HA -0.082 4.558 4.640 0.000 0.000 0.197 278 D C 0.840 177.024 176.300 -0.195 0.000 0.984 278 D CA 0.580 54.490 54.000 -0.150 0.000 0.826 278 D CB -0.212 40.521 40.800 -0.112 0.000 0.973 278 D HN 0.053 nan 8.370 nan 0.000 0.460 282 T N -0.016 114.469 114.554 -0.115 0.000 3.055 282 T HA 0.283 4.633 4.350 0.000 0.000 0.265 282 T C 1.394 176.067 174.700 -0.046 0.000 1.111 282 T CA 1.068 63.126 62.100 -0.069 0.000 1.118 282 T CB -0.073 68.738 68.868 -0.095 0.000 0.909 282 T HN 0.608 nan 8.240 nan 0.000 0.501 283 G N 0.765 109.518 108.800 -0.078 0.000 2.137 283 G HA2 -0.167 3.793 3.960 0.000 0.000 0.237 283 G HA3 -0.167 3.793 3.960 0.000 0.000 0.237 283 G C 0.869 175.677 174.900 -0.154 0.000 1.002 283 G CA 0.281 45.365 45.100 -0.026 0.000 0.702 283 G HN 0.664 nan 8.290 nan 0.000 0.515 284 A N -0.605 122.100 122.820 -0.192 0.000 1.930 284 A HA 0.579 4.899 4.320 0.000 0.000 0.215 284 A C 1.449 178.896 177.584 -0.228 0.000 1.176 284 A CA 1.499 53.397 52.037 -0.231 0.000 0.632 284 A CB -0.167 18.711 19.000 -0.202 0.000 0.819 284 A HN 1.525 nan 8.150 nan 0.000 0.445 285 I N -5.309 115.137 120.570 -0.206 0.000 2.863 285 I HA 0.525 4.695 4.170 0.000 0.000 0.311 285 I C -0.394 175.637 176.117 -0.144 0.000 1.026 285 I CA -0.788 60.399 61.300 -0.189 0.000 1.077 285 I CB 1.597 39.470 38.000 -0.212 0.000 1.262 285 I HN -0.112 nan 8.210 nan 0.000 0.461 286 D N 1.818 122.139 120.400 -0.131 0.000 2.514 286 D HA 0.224 4.864 4.640 0.000 0.000 0.249 286 D C 0.028 176.261 176.300 -0.113 0.000 1.036 286 D CA 1.050 55.006 54.000 -0.073 0.000 0.911 286 D CB 1.618 42.408 40.800 -0.015 0.000 1.145 286 D HN 0.307 nan 8.370 nan 0.000 0.495 287 V N 0.965 120.745 119.914 -0.224 0.000 2.709 287 V HA 0.272 4.392 4.120 0.000 0.000 0.308 287 V C -0.576 175.312 176.094 -0.342 0.000 1.062 287 V CA -0.965 61.143 62.300 -0.319 0.000 0.901 287 V CB 2.670 34.123 31.823 -0.617 0.000 1.003 287 V HN 0.132 nan 8.190 nan 0.000 0.425 288 C N 5.411 124.556 119.300 -0.258 0.000 2.264 288 C HA 0.541 5.001 4.460 0.000 0.000 0.324 288 C C 0.654 175.571 174.990 -0.122 0.000 1.267 288 C CA -0.649 58.246 59.018 -0.204 0.000 1.618 288 C CB -0.042 27.574 27.740 -0.207 0.000 2.278 288 C HN 0.975 nan 8.230 nan 0.000 0.499 289 N N 4.640 123.294 118.700 -0.078 0.000 2.671 289 N HA 0.090 4.830 4.740 0.000 0.000 0.303 289 N C -0.540 175.048 175.510 0.130 0.000 1.351 289 N CA -0.560 52.518 53.050 0.046 0.000 0.991 289 N CB -0.256 38.249 38.487 0.030 0.000 1.307 289 N HN 0.570 nan 8.380 nan 0.000 0.512 290 F N 1.802 121.733 119.950 -0.032 0.000 2.623 290 F HA 0.072 4.599 4.527 0.000 0.000 0.383 290 F C 0.419 176.226 175.800 0.011 0.000 1.077 290 F CA -0.146 57.847 58.000 -0.012 0.000 1.268 290 F CB 0.507 39.453 39.000 -0.091 0.000 1.053 290 F HN 0.158 nan 8.300 nan 0.000 0.571 291 D N 4.132 124.313 120.400 -0.364 0.000 2.359 291 D HA 0.098 4.738 4.640 0.000 0.000 0.230 291 D C 0.871 177.004 176.300 -0.277 0.000 1.118 291 D CA 0.084 53.894 54.000 -0.316 0.000 0.844 291 D CB 1.631 42.536 40.800 0.175 0.000 1.059 291 D HN 0.612 nan 8.370 nan 0.000 0.493 292 S N 2.306 117.942 115.700 -0.106 0.000 2.359 292 S HA -0.162 4.308 4.470 0.000 0.000 0.224 292 S C 1.695 176.387 174.600 0.153 0.000 1.035 292 S CA 1.594 59.865 58.200 0.118 0.000 1.018 292 S CB 0.087 63.414 63.200 0.213 0.000 0.876 292 S HN 0.510 nan 8.310 nan 0.000 0.448 293 S N -0.538 115.278 115.700 0.194 0.000 2.507 293 S HA -0.004 4.466 4.470 0.000 0.000 0.235 293 S C 0.982 175.727 174.600 0.241 0.000 0.988 293 S CA 0.453 58.765 58.200 0.185 0.000 0.944 293 S CB -0.199 63.088 63.200 0.145 0.000 0.762 293 S HN 0.734 nan 8.310 nan 0.000 0.526 294 W N 1.777 123.085 121.300 0.013 0.000 2.907 294 W HA 0.369 5.029 4.660 0.000 0.000 0.271 294 W C 0.473 176.986 176.519 -0.010 0.000 1.253 294 W CA -0.415 56.931 57.345 0.002 0.000 1.501 294 W CB -0.079 29.370 29.460 -0.018 0.000 1.047 294 W HN 0.048 nan 8.180 nan 0.000 0.610 295 S N -0.414 115.353 115.700 0.112 0.000 2.661 295 S HA 0.461 4.931 4.470 0.000 0.000 0.245 295 S C 0.879 175.653 174.600 0.290 0.000 1.117 295 S CA 0.258 58.514 58.200 0.093 0.000 1.091 295 S CB 0.406 63.490 63.200 -0.192 0.000 0.887 295 S HN 0.274 nan 8.310 nan 0.000 0.491 296 G N 0.751 109.742 108.800 0.318 0.000 2.201 296 G HA2 0.207 4.167 3.960 0.000 0.000 0.212 296 G HA3 0.207 4.167 3.960 0.000 0.000 0.212 296 G C 0.573 175.806 174.900 0.556 0.000 0.994 296 G CA -0.183 45.214 45.100 0.494 0.000 0.644 296 G HN 1.528 nan 8.290 nan 0.000 0.508 297 G N -0.706 108.321 108.800 0.378 0.000 2.710 297 G HA2 0.211 4.171 3.960 0.000 0.000 0.668 297 G HA3 0.211 4.171 3.960 0.000 0.000 0.668 297 G C -1.060 174.006 174.900 0.276 0.000 1.320 297 G CA 0.203 45.506 45.100 0.339 0.000 0.860 297 G HN 0.529 nan 8.290 nan 0.000 0.538 298 P HA -0.095 nan 4.420 nan 0.000 0.217 298 P C 2.119 179.367 177.300 -0.087 0.000 1.151 298 P CA 2.618 65.621 63.100 -0.161 0.000 0.849 298 P CB -0.073 31.255 31.700 -0.620 0.000 0.787 299 T N -0.991 113.640 114.554 0.127 0.000 2.720 299 T HA -0.189 4.161 4.350 0.000 0.000 0.268 299 T C 1.809 176.358 174.700 -0.251 0.000 1.037 299 T CA 1.797 63.865 62.100 -0.054 0.000 1.144 299 T CB -0.813 67.858 68.868 -0.330 0.000 0.864 299 T HN 0.091 nan 8.240 nan 0.000 0.444 300 A N -0.203 122.558 122.820 -0.098 0.000 1.898 300 A HA 0.010 4.331 4.320 0.000 0.000 0.214 300 A C 2.024 179.740 177.584 0.220 0.000 1.183 300 A CA 1.053 53.117 52.037 0.046 0.000 0.622 300 A CB -1.049 18.185 19.000 0.390 0.000 0.824 300 A HN 0.686 nan 8.150 nan 0.000 0.444 301 W N 0.733 122.119 121.300 0.143 0.000 2.338 301 W HA -0.153 4.508 4.660 0.000 0.000 0.304 301 W C 1.584 178.093 176.519 -0.016 0.000 1.212 301 W CA 1.873 59.332 57.345 0.190 0.000 1.264 301 W CB -0.190 29.310 29.460 0.066 0.000 1.142 301 W HN 0.243 nan 8.180 nan 0.000 0.512 302 L N 0.335 121.617 121.223 0.100 0.000 2.275 302 L HA -0.130 4.210 4.340 0.000 0.000 0.215 302 L C 2.554 179.309 176.870 -0.192 0.000 1.119 302 L CA 1.095 55.883 54.840 -0.085 0.000 0.790 302 L CB -0.615 41.356 42.059 -0.147 0.000 0.919 302 L HN -0.036 nan 8.230 nan 0.000 0.443 303 R N -1.033 119.355 120.500 -0.187 0.000 2.075 303 R HA -0.067 4.273 4.340 0.000 0.000 0.226 303 R C 2.240 178.387 176.300 -0.255 0.000 1.114 303 R CA 1.553 57.536 56.100 -0.195 0.000 0.972 303 R CB -0.403 29.785 30.300 -0.188 0.000 0.869 303 R HN 0.223 nan 8.270 nan 0.000 0.437 304 T N 0.928 115.260 114.554 -0.369 0.000 2.833 304 T HA -0.117 4.233 4.350 0.000 0.000 0.269 304 T C 1.841 176.272 174.700 -0.448 0.000 1.054 304 T CA 1.338 63.143 62.100 -0.491 0.000 1.135 304 T CB -0.120 68.286 68.868 -0.771 0.000 0.869 304 T HN 0.354 nan 8.240 nan 0.000 0.466 305 A N 1.425 123.920 122.820 -0.542 0.000 1.873 305 A HA 0.204 4.524 4.320 0.000 0.000 0.215 305 A C 2.661 180.198 177.584 -0.078 0.000 1.186 305 A CA 1.724 53.532 52.037 -0.382 0.000 0.616 305 A CB -1.145 17.534 19.000 -0.536 0.000 0.823 305 A HN 0.488 nan 8.150 nan 0.000 0.442 306 A N 0.165 122.910 122.820 -0.126 0.000 1.883 306 A HA -0.143 4.177 4.320 0.000 0.000 0.217 306 A C 2.124 179.650 177.584 -0.096 0.000 1.186 306 A CA 1.651 53.630 52.037 -0.096 0.000 0.624 306 A CB -0.718 18.228 19.000 -0.091 0.000 0.822 306 A HN 0.517 nan 8.150 nan 0.000 0.444 307 I N -0.186 120.324 120.570 -0.100 0.000 2.127 307 I HA -0.334 3.836 4.170 0.000 0.000 0.241 307 I C 3.002 179.140 176.117 0.035 0.000 1.075 307 I CA 1.239 62.515 61.300 -0.040 0.000 1.334 307 I CB -0.507 37.452 38.000 -0.068 0.000 1.040 307 I HN 0.366 nan 8.210 nan 0.000 0.405 308 A N 1.023 123.833 122.820 -0.016 0.000 1.948 308 A HA -0.284 4.036 4.320 0.000 0.000 0.220 308 A C 2.439 180.044 177.584 0.034 0.000 1.177 308 A CA 2.756 54.813 52.037 0.033 0.000 0.636 308 A CB -1.381 17.626 19.000 0.013 0.000 0.815 308 A HN 0.592 nan 8.150 nan 0.000 0.449 309 T N -2.432 112.057 114.554 -0.110 0.000 2.833 309 T HA -0.120 4.230 4.350 0.000 0.000 0.269 309 T C 1.787 176.409 174.700 -0.130 0.000 1.054 309 T CA 1.817 63.767 62.100 -0.249 0.000 1.135 309 T CB -0.666 67.967 68.868 -0.391 0.000 0.869 309 T HN 0.360 nan 8.240 nan 0.000 0.466 310 S N 0.173 115.811 115.700 -0.103 0.000 2.515 310 S HA 0.120 4.590 4.470 0.000 0.000 0.231 310 S C 0.834 175.313 174.600 -0.202 0.000 0.987 310 S CA 0.235 58.336 58.200 -0.165 0.000 0.936 310 S CB -0.382 62.684 63.200 -0.225 0.000 0.766 310 S HN 0.670 nan 8.310 nan 0.000 0.528 311 Y N 0.938 121.189 120.300 -0.082 0.000 2.500 311 Y HA 0.203 4.753 4.550 0.000 0.000 0.246 311 Y C 0.110 175.980 175.900 -0.050 0.000 1.146 311 Y CA -0.666 57.397 58.100 -0.062 0.000 1.230 311 Y CB 0.387 38.805 38.460 -0.069 0.000 1.214 311 Y HN 0.018 nan 8.280 nan 0.000 0.526 312 D N -0.088 120.357 120.400 0.075 0.000 2.870 312 D HA -0.145 4.495 4.640 0.000 0.000 0.228 312 D C -0.569 175.764 176.300 0.056 0.000 1.147 312 D CA 0.530 54.553 54.000 0.038 0.000 0.757 312 D CB -1.369 39.450 40.800 0.031 0.000 1.091 312 D HN -0.001 nan 8.370 nan 0.000 0.429 313 V N 0.428 120.381 119.914 0.065 0.000 2.567 313 V HA 0.195 4.315 4.120 0.000 0.000 0.289 313 V C 1.109 177.237 176.094 0.057 0.000 1.049 313 V CA -0.426 61.886 62.300 0.020 0.000 0.969 313 V CB 1.937 33.730 31.823 -0.050 0.000 0.995 313 V HN 0.015 nan 8.190 nan 0.000 0.471 317 H N -0.015 119.173 119.070 0.197 0.000 3.222 317 H HA 0.188 4.744 4.556 0.000 0.000 0.315 317 H C -1.296 174.114 175.328 0.136 0.000 1.116 317 H CA -0.473 55.689 56.048 0.191 0.000 1.511 317 H CB 0.765 30.545 29.762 0.030 0.000 2.059 317 H HN 0.694 nan 8.280 nan 0.000 0.420 318 H N 5.837 124.984 119.070 0.128 0.000 3.184 318 H HA -0.007 4.549 4.556 0.000 0.000 0.274 318 H C 0.535 175.996 175.328 0.222 0.000 0.962 318 H CA 1.665 57.811 56.048 0.163 0.000 1.441 318 H CB 0.447 30.296 29.762 0.144 0.000 1.518 318 H HN 0.917 nan 8.280 nan 0.000 0.539 319 E N 3.519 123.571 120.200 -0.246 0.000 3.556 319 E HA -0.348 4.002 4.350 0.000 0.000 0.346 319 E C -0.250 176.256 176.600 -0.156 0.000 1.552 319 E CA 1.026 57.234 56.400 -0.320 0.000 1.969 319 E CB -0.690 28.792 29.700 -0.363 0.000 1.833 319 E HN 0.730 nan 8.360 nan 0.000 0.447 320 E N -0.168 119.961 120.200 -0.117 0.000 2.228 320 E HA -0.181 4.169 4.350 0.000 0.000 0.213 320 E C -1.405 175.009 176.600 -0.311 0.000 1.282 320 E CA 1.133 57.464 56.400 -0.114 0.000 0.707 320 E CB -1.149 28.555 29.700 0.008 0.000 1.150 320 E HN 0.514 nan 8.360 nan 0.000 0.362 321 P HA -0.237 nan 4.420 nan 0.000 0.221 321 P C 1.522 178.583 177.300 -0.398 0.000 1.145 321 P CA 1.354 64.079 63.100 -0.626 0.000 0.795 321 P CB 0.106 31.097 31.700 -1.182 0.000 0.775 322 Q N 0.064 119.727 119.800 -0.228 0.000 2.364 322 Q HA -0.040 4.301 4.340 0.000 0.000 0.207 322 Q C 1.514 177.716 176.000 0.337 0.000 0.970 322 Q CA 1.424 57.267 55.803 0.065 0.000 0.888 322 Q CB -0.931 27.631 28.738 -0.292 0.000 0.951 322 Q HN 0.198 nan 8.270 nan 0.000 0.469 323 V N 0.840 120.770 119.914 0.028 0.000 3.219 323 V HA -0.074 4.046 4.120 0.000 0.000 0.240 323 V C 2.481 178.479 176.094 -0.159 0.000 1.222 323 V CA 0.961 63.283 62.300 0.036 0.000 1.181 323 V CB 0.256 32.038 31.823 -0.069 0.000 0.941 323 V HN 0.456 nan 8.190 nan 0.000 0.471 324 S N 1.825 117.232 115.700 -0.488 0.000 2.399 324 S HA -0.247 4.223 4.470 0.000 0.000 0.231 324 S C 2.102 176.506 174.600 -0.326 0.000 1.022 324 S CA 2.151 59.926 58.200 -0.710 0.000 0.983 324 S CB -0.982 61.683 63.200 -0.891 0.000 0.803 324 S HN 0.731 nan 8.310 nan 0.000 0.480 325 T N -0.428 114.022 114.554 -0.173 0.000 2.759 325 T HA -0.188 4.162 4.350 0.000 0.000 0.269 325 T C 1.779 176.431 174.700 -0.080 0.000 1.042 325 T CA 1.564 63.595 62.100 -0.115 0.000 1.140 325 T CB -0.908 67.933 68.868 -0.045 0.000 0.864 325 T HN 0.578 nan 8.240 nan 0.000 0.455 326 H N 1.047 120.178 119.070 0.102 0.000 2.343 326 H HA 0.241 4.797 4.556 0.000 0.000 0.303 326 H C 2.459 177.957 175.328 0.284 0.000 1.068 326 H CA 1.186 57.382 56.048 0.248 0.000 1.359 326 H CB -0.295 29.631 29.762 0.272 0.000 1.402 326 H HN 0.308 nan 8.280 nan 0.000 0.515 327 L N 0.498 121.814 121.223 0.154 0.000 1.970 327 L HA -0.229 4.111 4.340 0.000 0.000 0.212 327 L C 2.738 179.559 176.870 -0.081 0.000 1.071 327 L CA 1.180 55.848 54.840 -0.286 0.000 0.751 327 L CB -0.607 40.696 42.059 -1.259 0.000 0.889 327 L HN 0.141 nan 8.230 nan 0.000 0.432 328 L N -0.615 120.542 121.223 -0.110 0.000 2.017 328 L HA -0.207 4.133 4.340 0.000 0.000 0.208 328 L C 2.882 179.840 176.870 0.146 0.000 1.073 328 L CA 1.198 56.092 54.840 0.090 0.000 0.745 328 L CB -0.836 41.249 42.059 0.044 0.000 0.894 328 L HN 0.267 nan 8.230 nan 0.000 0.432 329 A N 0.343 123.242 122.820 0.130 0.000 1.940 329 A HA -0.246 4.074 4.320 0.000 0.000 0.219 329 A C 2.518 180.300 177.584 0.330 0.000 1.176 329 A CA 2.175 54.315 52.037 0.172 0.000 0.631 329 A CB -0.763 18.277 19.000 0.067 0.000 0.814 329 A HN 0.552 nan 8.150 nan 0.000 0.446 330 S N -1.059 114.874 115.700 0.390 0.000 2.447 330 S HA -0.037 4.433 4.470 0.000 0.000 0.233 330 S C 0.824 175.662 174.600 0.397 0.000 1.006 330 S CA 0.389 58.855 58.200 0.445 0.000 0.957 330 S CB -0.200 63.279 63.200 0.466 0.000 0.773 330 S HN 0.527 nan 8.310 nan 0.000 0.507 331 Q N 1.760 121.748 119.800 0.315 0.000 2.235 331 Q HA 0.341 4.681 4.340 0.000 0.000 0.250 331 Q C -1.937 174.069 176.000 0.010 0.000 0.909 331 Q CA -2.514 53.435 55.803 0.243 0.000 0.910 331 Q CB 1.130 29.971 28.738 0.171 0.000 1.223 331 Q HN 0.195 nan 8.270 nan 0.000 0.432 332 P HA -0.126 nan 4.420 nan 0.000 0.226 332 P C 0.369 177.427 177.300 -0.404 0.000 1.153 332 P CA 1.346 63.818 63.100 -1.047 0.000 0.777 332 P CB 0.305 31.649 31.700 -0.593 0.000 0.794 333 H N -1.784 117.121 119.070 -0.273 0.000 2.505 333 H HA 0.434 4.990 4.556 0.000 0.000 0.286 333 H C 0.769 176.079 175.328 -0.031 0.000 1.072 333 H CA -0.935 55.035 56.048 -0.130 0.000 1.141 333 H CB -1.016 28.691 29.762 -0.093 0.000 1.550 333 H HN -0.110 nan 8.280 nan 0.000 0.547 334 G N 0.742 109.481 108.800 -0.102 0.000 2.594 334 G HA2 0.300 4.260 3.960 0.000 0.000 0.243 334 G HA3 0.300 4.260 3.960 0.000 0.000 0.243 334 G C 0.703 175.634 174.900 0.052 0.000 1.229 334 G CA 0.554 45.641 45.100 -0.022 0.000 0.843 334 G HN 0.497 nan 8.290 nan 0.000 0.578 335 T N -1.488 113.126 114.554 0.101 0.000 3.426 335 T HA 0.421 4.771 4.350 0.000 0.000 0.195 335 T C 0.575 175.346 174.700 0.118 0.000 0.963 335 T CA -0.059 62.127 62.100 0.144 0.000 1.154 335 T CB 0.052 69.082 68.868 0.270 0.000 1.377 335 T HN 0.378 nan 8.240 nan 0.000 0.342 336 I N 1.452 122.117 120.570 0.158 0.000 2.769 336 I HA 0.716 4.887 4.170 0.000 0.000 0.298 336 I C -0.569 175.564 176.117 0.027 0.000 1.128 336 I CA -1.647 59.687 61.300 0.057 0.000 1.031 336 I CB 2.260 40.258 38.000 -0.003 0.000 1.235 336 I HN 0.617 nan 8.210 nan 0.000 0.423 337 A N 3.996 126.768 122.820 -0.079 0.000 2.295 337 A HA 0.761 5.081 4.320 0.000 0.000 0.318 337 A C -0.636 176.812 177.584 -0.227 0.000 1.134 337 A CA -0.356 51.583 52.037 -0.162 0.000 0.827 337 A CB 0.740 19.602 19.000 -0.231 0.000 1.136 337 A HN 0.771 nan 8.150 nan 0.000 0.493 338 E N -0.543 119.477 120.200 -0.300 0.000 2.256 338 E HA 0.567 4.917 4.350 0.000 0.000 0.267 338 E C -0.781 175.468 176.600 -0.585 0.000 0.892 338 E CA -0.604 55.564 56.400 -0.387 0.000 0.775 338 E CB 2.053 31.557 29.700 -0.326 0.000 1.207 338 E HN 0.962 nan 8.360 nan 0.000 0.420 339 C N 0.077 119.008 119.300 -0.615 0.000 3.318 339 C HA 0.736 5.196 4.460 0.000 0.000 0.322 339 C C -1.248 173.445 174.990 -0.495 0.000 1.398 339 C CA -0.923 57.701 59.018 -0.656 0.000 1.339 339 C CB 0.117 27.433 27.740 -0.707 0.000 1.668 339 C HN 0.661 nan 8.230 nan 0.000 0.462 340 F N 0.044 120.046 119.950 0.086 0.000 2.518 340 F HA 0.520 5.047 4.527 0.000 0.000 0.338 340 F C 0.969 177.033 175.800 0.440 0.000 1.065 340 F CA -0.408 57.727 58.000 0.225 0.000 1.012 340 F CB 0.351 39.472 39.000 0.202 0.000 1.297 340 F HN 0.819 nan 8.300 nan 0.000 0.489 341 H N 2.274 121.672 119.070 0.547 0.000 2.732 341 H HA 0.120 4.676 4.556 0.000 0.000 0.351 341 H C -1.936 173.453 175.328 0.102 0.000 1.090 341 H CA -1.579 54.685 56.048 0.360 0.000 1.431 341 H CB 1.562 31.523 29.762 0.332 0.000 1.447 341 H HN 0.169 nan 8.280 nan 0.000 0.582 342 P HA -0.151 nan 4.420 nan 0.000 0.218 342 P C 0.525 177.793 177.300 -0.054 0.000 1.146 342 P CA 1.608 64.349 63.100 -0.597 0.000 0.820 342 P CB 0.337 31.441 31.700 -0.994 0.000 0.778 343 D N -2.069 118.492 120.400 0.269 0.000 2.194 343 D HA -0.057 4.583 4.640 0.000 0.000 0.204 343 D C 2.034 178.321 176.300 -0.022 0.000 0.964 343 D CA 0.732 54.779 54.000 0.079 0.000 0.846 343 D CB -0.276 40.514 40.800 -0.018 0.000 0.962 343 D HN 0.052 nan 8.370 nan 0.000 0.490 344 R N -0.026 120.492 120.500 0.030 0.000 2.173 344 R HA 0.006 4.346 4.340 0.000 0.000 0.208 344 R C -0.449 175.757 176.300 -0.158 0.000 1.035 344 R CA 0.613 56.634 56.100 -0.132 0.000 1.004 344 R CB 0.480 30.677 30.300 -0.172 0.000 0.917 344 R HN 0.010 nan 8.270 nan 0.000 0.462 345 D N -0.059 120.373 120.400 0.054 0.000 2.346 345 D HA 0.160 4.800 4.640 0.000 0.000 0.255 345 D C -1.859 174.560 176.300 0.198 0.000 1.276 345 D CA -1.994 52.060 54.000 0.089 0.000 0.941 345 D CB 1.838 42.857 40.800 0.365 0.000 1.199 345 D HN -0.077 nan 8.370 nan 0.000 0.537 346 P HA -0.118 nan 4.420 nan 0.000 0.219 346 P C 1.469 178.848 177.300 0.130 0.000 1.150 346 P CA 0.444 63.575 63.100 0.052 0.000 0.814 346 P CB 0.161 31.860 31.700 -0.001 0.000 0.787 347 F N 0.014 119.948 119.950 -0.027 0.000 2.025 347 F HA -0.199 4.328 4.527 0.000 0.000 0.297 347 F C 2.798 178.512 175.800 -0.144 0.000 1.132 347 F CA 0.371 58.251 58.000 -0.200 0.000 1.191 347 F CB -2.207 36.605 39.000 -0.313 0.000 0.963 347 F HN 0.063 nan 8.300 nan 0.000 0.481 348 W N -0.078 121.270 121.300 0.080 0.000 2.304 348 W HA -0.284 4.376 4.660 0.000 0.000 0.315 348 W C 2.170 178.518 176.519 -0.285 0.000 1.233 348 W CA 2.045 59.312 57.345 -0.130 0.000 1.261 348 W CB -1.030 28.277 29.460 -0.254 0.000 1.150 348 W HN 0.146 nan 8.180 nan 0.000 0.494 349 W N 0.789 121.981 121.300 -0.180 0.000 2.418 349 W HA -0.070 4.590 4.660 0.000 0.000 0.292 349 W C 1.357 177.649 176.519 -0.378 0.000 1.213 349 W CA 0.634 57.781 57.345 -0.331 0.000 1.283 349 W CB -0.876 28.506 29.460 -0.131 0.000 1.119 349 W HN -0.280 nan 8.180 nan 0.000 0.542 353 T N 1.124 115.594 114.554 -0.140 0.000 3.072 353 T HA 0.047 4.397 4.350 0.000 0.000 0.266 353 T C 0.744 175.400 174.700 -0.073 0.000 1.127 353 T CA 1.223 63.262 62.100 -0.101 0.000 1.107 353 T CB -0.595 68.255 68.868 -0.030 0.000 0.910 353 T HN 0.806 nan 8.240 nan 0.000 0.513 354 N N 0.876 119.555 118.700 -0.036 0.000 2.660 354 N HA 0.182 4.922 4.740 0.000 0.000 0.316 354 N C -0.635 174.902 175.510 0.044 0.000 1.774 354 N CA -0.652 52.414 53.050 0.027 0.000 0.946 354 N CB -0.091 38.459 38.487 0.104 0.000 1.322 354 N HN 0.279 nan 8.380 nan 0.000 0.492 355 R N 0.710 121.097 120.500 -0.189 0.000 2.590 355 R HA 0.275 4.615 4.340 0.000 0.000 0.274 355 R C -2.018 174.246 176.300 -0.061 0.000 1.061 355 R CA -1.038 54.874 56.100 -0.314 0.000 1.081 355 R CB 0.109 29.940 30.300 -0.782 0.000 0.984 355 R HN 0.262 nan 8.270 nan 0.000 0.448 356 P HA 0.050 nan 4.420 nan 0.000 0.272 356 P C -0.925 176.393 177.300 0.030 0.000 1.223 356 P CA -0.209 62.936 63.100 0.074 0.000 0.784 356 P CB 0.569 32.336 31.700 0.112 0.000 0.923 357 K N 1.316 121.732 120.400 0.027 0.000 2.174 357 K HA 0.371 4.691 4.320 0.000 0.000 0.275 357 K C -0.116 176.506 176.600 0.037 0.000 1.015 357 K CA -0.567 55.738 56.287 0.031 0.000 0.933 357 K CB 0.431 32.947 32.500 0.027 0.000 1.025 357 K HN 0.354 nan 8.250 nan 0.000 0.463 358 L N 2.081 123.336 121.223 0.053 0.000 2.350 358 L HA 0.239 4.579 4.340 0.000 0.000 0.275 358 L C 0.236 177.131 176.870 0.042 0.000 1.099 358 L CA -0.280 54.590 54.840 0.050 0.000 0.808 358 L CB 0.657 42.762 42.059 0.077 0.000 1.149 358 L HN 0.720 nan 8.230 nan 0.000 0.442 359 N N 2.690 121.407 118.700 0.029 0.000 2.577 359 N HA 0.197 4.937 4.740 0.000 0.000 0.275 359 N C -0.715 174.810 175.510 0.024 0.000 1.091 359 N CA -0.433 52.631 53.050 0.024 0.000 0.843 359 N CB 0.537 39.031 38.487 0.011 0.000 1.295 359 N HN 0.769 nan 8.380 nan 0.000 0.530 360 N N 2.643 121.365 118.700 0.037 0.000 2.735 360 N HA -0.207 4.533 4.740 0.000 0.000 0.248 360 N C 0.658 176.191 175.510 0.038 0.000 1.083 360 N CA 0.564 53.639 53.050 0.041 0.000 0.703 360 N CB -0.905 37.598 38.487 0.027 0.000 1.005 360 N HN 0.953 nan 8.380 nan 0.000 0.550 361 G N -1.836 106.991 108.800 0.045 0.000 2.184 361 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 361 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 361 G C 0.204 175.098 174.900 -0.011 0.000 0.975 361 G CA 0.862 45.975 45.100 0.022 0.000 0.642 361 G HN 0.421 nan 8.290 nan 0.000 0.536 362 T N 0.331 114.881 114.554 -0.007 0.000 2.929 362 T HA 0.658 5.008 4.350 0.000 0.000 0.284 362 T C -0.152 174.535 174.700 -0.021 0.000 1.014 362 T CA -0.244 61.842 62.100 -0.023 0.000 1.051 362 T CB 2.151 71.005 68.868 -0.024 0.000 1.028 362 T HN 0.627 nan 8.240 nan 0.000 0.485 363 L N 2.122 123.322 121.223 -0.038 0.000 2.381 363 L HA 0.572 4.912 4.340 0.000 0.000 0.274 363 L C -0.710 176.114 176.870 -0.077 0.000 0.988 363 L CA -0.444 54.376 54.840 -0.032 0.000 0.824 363 L CB 1.728 43.779 42.059 -0.013 0.000 1.263 363 L HN 0.568 nan 8.230 nan 0.000 0.410 364 T N 5.830 120.337 114.554 -0.078 0.000 2.749 364 T HA 0.452 4.803 4.350 0.000 0.000 0.287 364 T C 0.038 174.637 174.700 -0.168 0.000 0.970 364 T CA -0.319 61.691 62.100 -0.149 0.000 0.980 364 T CB 0.899 69.695 68.868 -0.120 0.000 0.924 364 T HN 0.400 nan 8.240 nan 0.000 0.456 365 L N 2.805 123.832 121.223 -0.328 0.000 2.395 365 L HA 0.415 4.755 4.340 0.000 0.000 0.269 365 L C 1.217 177.952 176.870 -0.225 0.000 1.133 365 L CA -0.596 54.044 54.840 -0.333 0.000 0.812 365 L CB 1.096 42.792 42.059 -0.604 0.000 1.125 365 L HN 0.663 nan 8.230 nan 0.000 0.452 366 S N 0.329 115.991 115.700 -0.064 0.000 2.634 366 S HA 0.077 4.547 4.470 0.000 0.000 0.261 366 S C 0.488 175.216 174.600 0.213 0.000 1.271 366 S CA -0.528 57.696 58.200 0.040 0.000 0.985 366 S CB 0.998 64.211 63.200 0.021 0.000 0.968 366 S HN 0.631 nan 8.310 nan 0.000 0.568 367 D N 0.383 120.888 120.400 0.175 0.000 2.340 367 D HA 0.142 4.782 4.640 0.000 0.000 0.220 367 D C 0.256 176.598 176.300 0.069 0.000 1.039 367 D CA 0.141 54.257 54.000 0.193 0.000 0.866 367 D CB -0.047 40.830 40.800 0.128 0.000 0.913 367 D HN 0.348 nan 8.370 nan 0.000 0.523 368 R N 1.577 122.101 120.500 0.040 0.000 2.538 368 R HA 0.077 4.417 4.340 0.000 0.000 0.282 368 R C -2.279 173.974 176.300 -0.079 0.000 1.009 368 R CA -1.069 55.017 56.100 -0.022 0.000 1.063 368 R CB -0.117 30.164 30.300 -0.033 0.000 0.945 368 R HN 0.004 nan 8.270 nan 0.000 0.414 369 P HA -0.048 nan 4.420 nan 0.000 0.268 369 P C 0.599 177.777 177.300 -0.203 0.000 1.208 369 P CA 0.779 63.787 63.100 -0.152 0.000 0.777 369 P CB 0.535 32.172 31.700 -0.107 0.000 0.875 370 G N 0.991 109.628 108.800 -0.271 0.000 2.550 370 G HA2 -0.307 3.653 3.960 0.000 0.000 0.277 370 G HA3 -0.307 3.653 3.960 0.000 0.000 0.277 370 G C 0.461 175.048 174.900 -0.521 0.000 1.190 370 G CA 0.027 44.935 45.100 -0.320 0.000 0.971 370 G HN 0.467 nan 8.290 nan 0.000 0.559 371 L N 2.435 123.383 121.223 -0.458 0.000 2.341 371 L HA 0.346 4.686 4.340 0.000 0.000 0.214 371 L C 2.860 179.307 176.870 -0.705 0.000 1.115 371 L CA 2.458 56.906 54.840 -0.654 0.000 0.820 371 L CB -0.989 40.887 42.059 -0.305 0.000 0.944 371 L HN 2.292 nan 8.230 nan 0.000 0.452 372 G N -1.815 106.740 108.800 -0.408 0.000 2.189 372 G HA2 -0.325 3.636 3.960 0.000 0.000 0.267 372 G HA3 -0.325 3.636 3.960 0.000 0.000 0.267 372 G C 0.161 174.964 174.900 -0.163 0.000 0.975 372 G CA 0.281 45.206 45.100 -0.291 0.000 0.644 372 G HN 0.357 nan 8.290 nan 0.000 0.537 373 W N 0.520 121.867 121.300 0.079 0.000 2.202 373 W HA 0.536 5.196 4.660 0.000 0.000 0.332 373 W C 0.371 176.920 176.519 0.050 0.000 1.263 373 W CA -0.687 56.690 57.345 0.054 0.000 1.223 373 W CB 0.795 30.293 29.460 0.063 0.000 1.128 373 W HN 0.050 nan 8.180 nan 0.000 0.573 374 D N 3.804 124.393 120.400 0.314 0.000 2.461 374 D HA 0.206 4.846 4.640 0.000 0.000 0.240 374 D C -0.242 176.126 176.300 0.114 0.000 1.094 374 D CA -0.258 53.860 54.000 0.197 0.000 0.868 374 D CB 0.685 41.576 40.800 0.152 0.000 1.062 374 D HN 0.263 nan 8.370 nan 0.000 0.530 375 L N 2.799 124.069 121.223 0.078 0.000 2.473 375 L HA 0.109 4.449 4.340 0.000 0.000 0.265 375 L C 1.110 177.862 176.870 -0.196 0.000 1.243 375 L CA -0.017 54.736 54.840 -0.144 0.000 0.822 375 L CB 0.222 42.038 42.059 -0.405 0.000 1.101 375 L HN 0.410 nan 8.230 nan 0.000 0.507 376 N N -0.397 118.140 118.700 -0.272 0.000 2.707 376 N HA 0.129 4.869 4.740 0.000 0.000 0.235 376 N C 0.218 175.630 175.510 -0.164 0.000 1.028 376 N CA -0.591 52.384 53.050 -0.124 0.000 0.906 376 N CB 0.492 38.930 38.487 -0.081 0.000 1.131 376 N HN 0.481 nan 8.380 nan 0.000 0.509 377 W N 1.911 123.273 121.300 0.103 0.000 2.421 377 W HA -0.070 4.590 4.660 0.000 0.000 0.270 377 W C 1.586 178.171 176.519 0.109 0.000 1.233 377 W CA 0.008 57.414 57.345 0.102 0.000 1.226 377 W CB 0.151 29.653 29.460 0.071 0.000 1.121 377 W HN 0.569 nan 8.180 nan 0.000 0.579 378 D N -0.867 119.678 120.400 0.241 0.000 2.078 378 D HA -0.255 4.385 4.640 0.000 0.000 0.193 378 D C 1.781 178.188 176.300 0.178 0.000 0.990 378 D CA 1.392 55.506 54.000 0.190 0.000 0.827 378 D CB -0.904 39.989 40.800 0.155 0.000 0.975 378 D HN 0.150 nan 8.370 nan 0.000 0.451 379 Y N 1.291 121.609 120.300 0.030 0.000 2.165 379 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 379 Y C 2.243 178.170 175.900 0.046 0.000 1.155 379 Y CA 1.225 59.327 58.100 0.003 0.000 1.164 379 Y CB -0.314 38.110 38.460 -0.060 0.000 0.978 379 Y HN -0.028 nan 8.280 nan 0.000 0.513 380 I N -0.311 120.362 120.570 0.172 0.000 2.127 380 I HA -0.311 3.859 4.170 0.000 0.000 0.241 380 I C 1.235 177.488 176.117 0.227 0.000 1.075 380 I CA 1.292 62.754 61.300 0.271 0.000 1.334 380 I CB -0.623 37.377 38.000 -0.000 0.000 1.040 380 I HN 0.186 nan 8.210 nan 0.000 0.405 381 D N 0.000 120.504 120.400 0.173 0.000 6.856 381 D HA 0.000 4.640 4.640 0.000 0.000 0.175 381 D CA 0.000 54.081 54.000 0.135 0.000 0.868 381 D CB 0.000 40.884 40.800 0.140 0.000 0.688 381 D HN 0.000 nan 8.370 nan 0.000 0.683