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 1gnw_1_B DATA FIRST_RESID 2 DATA SEQUENCE GIKVFGHPAS IATRRVLIAL HEKNLDFELV HVELKDGEHK KEPFLSRNPF DATA SEQUENCE GQVPAFEDGD LKLFESRAIT QYIAHRYENQ GTNLLQTDSK NISQYAIMAI DATA SEQUENCE GMQVEDHQFD PVASKLAFEQ IFKSIYGLTT DEAVVAEEEA KLAKVLDVYE DATA SEQUENCE ARLKEFKYLA GETFTLTDLH HIPAIQYLLG TPTKKLFTER PRVNEWVAEI DATA SEQUENCE TKRPASEKVQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 I N 4.593 125.154 120.570 -0.015 0.000 2.315 3 I HA 0.373 nan 4.170 nan 0.000 0.291 3 I C -2.020 174.033 176.117 -0.106 0.000 1.006 3 I CA -0.413 60.823 61.300 -0.107 0.000 1.265 3 I CB 0.470 38.480 38.000 0.017 0.000 1.387 3 I HN 0.042 8.266 8.210 0.023 0.000 0.475 4 K N 5.121 125.359 120.400 -0.269 0.000 2.469 4 K HA 0.775 nan 4.320 nan 0.000 0.254 4 K C -1.792 174.665 176.600 -0.237 0.000 0.939 4 K CA -1.874 54.283 56.287 -0.216 0.000 0.812 4 K CB 3.620 35.939 32.500 -0.302 0.000 1.301 4 K HN 0.685 8.551 8.250 -0.462 0.107 0.433 5 V N 1.296 121.129 119.914 -0.135 0.000 2.370 5 V HA 0.517 nan 4.120 nan 0.000 0.283 5 V C -1.340 174.699 176.094 -0.091 0.000 1.023 5 V CA -1.130 61.197 62.300 0.045 0.000 0.857 5 V CB 1.131 32.997 31.823 0.072 0.000 0.985 5 V HN 0.512 8.645 8.190 -0.094 0.000 0.443 6 F N 7.431 127.507 119.950 0.209 0.000 2.351 6 F HA 0.504 nan 4.527 nan 0.000 0.362 6 F C -0.530 175.413 175.800 0.239 0.000 1.131 6 F CA -0.910 57.242 58.000 0.253 0.000 1.187 6 F CB -0.359 38.868 39.000 0.380 0.000 1.434 6 F HN 0.131 8.786 8.300 0.592 0.000 0.553 7 G N 2.413 111.331 108.800 0.197 0.000 2.753 7 G HA2 0.348 nan 3.960 nan 0.000 0.303 7 G HA3 0.348 nan 3.960 nan 0.000 0.303 7 G C -3.135 171.751 174.900 -0.023 0.000 1.242 7 G CA 0.243 45.410 45.100 0.113 0.000 0.810 7 G HN -0.012 8.345 8.290 0.112 0.000 0.515 8 H N -0.096 118.924 119.070 -0.085 0.000 2.609 8 H HA 0.538 nan 4.556 nan 0.000 0.344 8 H C -0.993 174.350 175.328 0.024 0.000 1.040 8 H CA -3.228 52.743 56.048 -0.130 0.000 1.216 8 H CB 3.060 32.738 29.762 -0.140 0.000 1.529 8 H HN -0.485 7.874 8.280 0.132 0.000 0.519 9 P HA -0.182 nan 4.420 nan 0.000 0.231 9 P C -0.639 176.805 177.300 0.239 0.000 1.158 9 P CA 1.775 64.953 63.100 0.130 0.000 0.763 9 P CB 0.270 32.022 31.700 0.086 0.000 0.805 10 A N -2.892 120.191 122.820 0.438 0.000 2.220 10 A HA 0.135 nan 4.320 nan 0.000 0.211 10 A C 0.003 177.809 177.584 0.370 0.000 1.176 10 A CA -0.526 51.765 52.037 0.424 0.000 0.834 10 A CB 0.064 19.329 19.000 0.442 0.000 0.868 10 A HN 0.005 8.532 8.150 0.731 0.061 0.488 11 S N -0.381 115.493 115.700 0.291 0.000 2.549 11 S HA -0.071 nan 4.470 nan 0.000 0.283 11 S C 1.289 176.017 174.600 0.213 0.000 1.320 11 S CA -0.309 58.003 58.200 0.187 0.000 1.058 11 S CB 0.861 64.134 63.200 0.121 0.000 0.882 11 S HN -0.323 8.034 8.310 0.335 0.155 0.498 12 I N 6.393 127.087 120.570 0.207 0.000 2.315 12 I HA -0.320 nan 4.170 nan 0.000 0.248 12 I C 0.827 177.019 176.117 0.125 0.000 1.117 12 I CA 3.236 64.665 61.300 0.215 0.000 1.404 12 I CB -0.160 37.959 38.000 0.199 0.000 1.071 12 I HN 0.512 8.820 8.210 0.163 0.000 0.419 13 A N -1.528 121.344 122.820 0.087 0.000 1.970 13 A HA -0.146 nan 4.320 nan 0.000 0.216 13 A C 1.805 179.421 177.584 0.055 0.000 1.170 13 A CA 2.959 55.025 52.037 0.048 0.000 0.645 13 A CB -0.723 18.302 19.000 0.042 0.000 0.816 13 A HN -0.363 7.839 8.150 0.087 0.000 0.447 14 T N 1.658 116.264 114.554 0.087 0.000 2.896 14 T HA -0.181 nan 4.350 nan 0.000 0.263 14 T C 2.095 176.833 174.700 0.064 0.000 1.050 14 T CA 4.565 66.717 62.100 0.087 0.000 1.140 14 T CB -0.348 68.590 68.868 0.117 0.000 0.877 14 T HN -0.469 7.833 8.240 0.103 0.000 0.457 15 R N 0.745 121.298 120.500 0.088 0.000 2.148 15 R HA -0.257 nan 4.340 nan 0.000 0.227 15 R C 2.006 178.337 176.300 0.051 0.000 1.103 15 R CA 3.564 59.711 56.100 0.078 0.000 0.983 15 R CB -0.328 30.028 30.300 0.093 0.000 0.874 15 R HN -0.201 8.138 8.270 0.115 0.000 0.451 16 R N -0.137 120.388 120.500 0.041 0.000 2.075 16 R HA -0.240 nan 4.340 nan 0.000 0.232 16 R C 2.255 178.551 176.300 -0.006 0.000 1.126 16 R CA 3.518 59.632 56.100 0.022 0.000 0.963 16 R CB -0.271 30.011 30.300 -0.031 0.000 0.858 16 R HN -0.577 7.601 8.270 0.050 0.122 0.435 17 V N 0.652 120.544 119.914 -0.038 0.000 2.307 17 V HA -0.291 nan 4.120 nan 0.000 0.245 17 V C 2.174 178.170 176.094 -0.163 0.000 1.045 17 V CA 4.154 66.402 62.300 -0.087 0.000 1.024 17 V CB -0.567 31.216 31.823 -0.067 0.000 0.651 17 V HN -0.720 7.458 8.190 -0.020 0.000 0.449 18 L N -1.080 120.036 121.223 -0.179 0.000 2.043 18 L HA -0.357 nan 4.340 nan 0.000 0.212 18 L C 2.182 178.899 176.870 -0.254 0.000 1.075 18 L CA 2.720 57.365 54.840 -0.325 0.000 0.752 18 L CB -1.184 40.802 42.059 -0.122 0.000 0.891 18 L HN -0.150 8.022 8.230 -0.097 0.000 0.432 19 I N -1.716 118.839 120.570 -0.024 0.000 2.286 19 I HA -0.554 nan 4.170 nan 0.000 0.248 19 I C 1.492 177.645 176.117 0.061 0.000 1.115 19 I CA 4.046 65.403 61.300 0.095 0.000 1.392 19 I CB -0.710 37.362 38.000 0.120 0.000 1.065 19 I HN -0.172 8.038 8.210 -0.000 0.000 0.418 20 A N 0.406 123.227 122.820 0.003 0.000 1.877 20 A HA -0.241 nan 4.320 nan 0.000 0.216 20 A C 2.189 179.757 177.584 -0.027 0.000 1.186 20 A CA 3.115 55.156 52.037 0.007 0.000 0.620 20 A CB -0.868 18.125 19.000 -0.011 0.000 0.822 20 A HN -0.708 7.430 8.150 -0.019 0.000 0.443 21 L N -2.460 118.681 121.223 -0.138 0.000 2.017 21 L HA -0.398 nan 4.340 nan 0.000 0.208 21 L C 2.414 179.282 176.870 -0.004 0.000 1.073 21 L CA 2.599 57.343 54.840 -0.160 0.000 0.745 21 L CB -1.421 40.338 42.059 -0.501 0.000 0.894 21 L HN -0.357 7.747 8.230 -0.209 0.000 0.432 22 H N -1.595 117.526 119.070 0.084 0.000 2.421 22 H HA -0.320 nan 4.556 nan 0.000 0.298 22 H C 2.995 178.356 175.328 0.054 0.000 1.087 22 H CA 3.023 59.135 56.048 0.107 0.000 1.330 22 H CB 0.015 29.835 29.762 0.097 0.000 1.388 22 H HN -0.136 8.036 8.280 -0.180 0.000 0.526 23 E N 0.001 120.295 120.200 0.157 0.000 2.072 23 E HA -0.172 nan 4.350 nan 0.000 0.191 23 E C 1.635 178.275 176.600 0.067 0.000 0.985 23 E CA 2.585 59.043 56.400 0.097 0.000 0.801 23 E CB 0.003 29.768 29.700 0.108 0.000 0.750 23 E HN -0.187 8.161 8.360 0.139 0.095 0.452 24 K N -2.925 117.505 120.400 0.050 0.000 2.525 24 K HA -0.092 nan 4.320 nan 0.000 0.192 24 K C -1.023 175.590 176.600 0.022 0.000 1.029 24 K CA -0.566 55.737 56.287 0.026 0.000 1.029 24 K CB -0.356 32.135 32.500 -0.015 0.000 0.814 24 K HN -0.190 8.007 8.250 0.045 0.080 0.503 25 N N -3.922 114.812 118.700 0.057 0.000 2.776 25 N HA -0.387 nan 4.740 nan 0.000 0.250 25 N C -0.403 175.139 175.510 0.054 0.000 1.112 25 N CA 1.107 54.197 53.050 0.066 0.000 0.733 25 N CB -1.850 36.661 38.487 0.040 0.000 1.097 25 N HN -0.720 7.508 8.380 0.085 0.204 0.558 26 L N -1.649 119.605 121.223 0.052 0.000 2.375 26 L HA 0.062 nan 4.340 nan 0.000 0.271 26 L C -0.328 176.640 176.870 0.164 0.000 1.107 26 L CA -0.180 54.678 54.840 0.032 0.000 0.806 26 L CB 0.706 42.708 42.059 -0.094 0.000 1.146 26 L HN -0.278 7.967 8.230 0.062 0.022 0.447 27 D N 1.300 121.753 120.400 0.089 0.000 2.225 27 D HA 0.202 nan 4.640 nan 0.000 0.248 27 D C -0.968 175.397 176.300 0.108 0.000 1.096 27 D CA 0.242 54.261 54.000 0.031 0.000 0.863 27 D CB 1.199 41.989 40.800 -0.018 0.000 1.156 27 D HN 0.088 8.480 8.370 0.036 0.000 0.450 28 F N -1.965 117.963 119.950 -0.036 0.000 2.713 28 F HA 0.442 nan 4.527 nan 0.000 0.311 28 F C -2.351 173.415 175.800 -0.057 0.000 1.141 28 F CA -1.870 56.097 58.000 -0.054 0.000 0.939 28 F CB 2.374 41.344 39.000 -0.050 0.000 1.325 28 F HN -0.163 7.794 8.300 -0.572 0.000 0.453 29 E N 1.631 121.873 120.200 0.069 0.000 2.151 29 E HA 0.371 nan 4.350 nan 0.000 0.275 29 E C -2.082 174.578 176.600 0.101 0.000 0.936 29 E CA -1.553 54.831 56.400 -0.026 0.000 0.777 29 E CB 3.228 32.886 29.700 -0.069 0.000 1.108 29 E HN 0.110 8.562 8.360 0.153 0.000 0.401 30 L N 6.286 127.571 121.223 0.103 0.000 2.268 30 L HA 0.366 nan 4.340 nan 0.000 0.289 30 L C -1.309 175.552 176.870 -0.014 0.000 1.064 30 L CA -0.547 54.361 54.840 0.113 0.000 0.824 30 L CB 0.637 42.817 42.059 0.203 0.000 1.202 30 L HN 0.324 8.566 8.230 0.019 0.000 0.433 31 V N 9.172 128.993 119.914 -0.155 0.000 2.389 31 V HA 0.064 nan 4.120 nan 0.000 0.264 31 V C -1.004 175.100 176.094 0.016 0.000 1.049 31 V CA -0.701 61.516 62.300 -0.140 0.000 0.932 31 V CB -0.400 31.157 31.823 -0.444 0.000 1.011 31 V HN 0.719 8.745 8.190 -0.273 0.000 0.475 32 H N 8.372 127.435 119.070 -0.013 0.000 2.955 32 H HA 0.007 nan 4.556 nan 0.000 0.290 32 H C -0.616 174.737 175.328 0.040 0.000 1.047 32 H CA 0.442 56.488 56.048 -0.003 0.000 1.484 32 H CB 0.372 30.110 29.762 -0.041 0.000 1.501 32 H HN 0.189 8.565 8.280 0.161 0.000 0.521 33 V N 9.668 129.444 119.914 -0.230 0.000 2.370 33 V HA -0.026 nan 4.120 nan 0.000 0.279 33 V C -0.486 175.483 176.094 -0.208 0.000 1.029 33 V CA -0.831 61.378 62.300 -0.152 0.000 0.870 33 V CB 0.791 32.445 31.823 -0.281 0.000 0.984 33 V HN 0.501 8.483 8.190 -0.346 0.000 0.451 34 E N 8.354 128.572 120.200 0.030 0.000 1.865 34 E HA 0.131 nan 4.350 nan 0.000 0.269 34 E C 0.429 177.094 176.600 0.109 0.000 1.177 34 E CA -1.975 54.517 56.400 0.154 0.000 0.932 34 E CB -1.155 28.680 29.700 0.225 0.000 1.066 34 E HN 0.129 8.899 8.360 0.079 -0.363 0.405 35 L N 4.107 125.355 121.223 0.042 0.000 2.012 35 L HA -0.419 nan 4.340 nan 0.000 0.210 35 L C 1.944 178.878 176.870 0.108 0.000 1.073 35 L CA 3.533 58.317 54.840 -0.094 0.000 0.748 35 L CB -0.268 41.577 42.059 -0.356 0.000 0.891 35 L HN -0.157 8.129 8.230 0.093 0.000 0.431 36 K N -2.171 118.303 120.400 0.123 0.000 2.360 36 K HA -0.305 nan 4.320 nan 0.000 0.201 36 K C 0.615 177.299 176.600 0.140 0.000 1.046 36 K CA 2.466 58.843 56.287 0.150 0.000 0.940 36 K CB -0.472 32.136 32.500 0.181 0.000 0.748 36 K HN -0.365 8.093 8.250 0.135 -0.127 0.465 37 D N -3.483 117.002 120.400 0.141 0.000 2.363 37 D HA 0.190 nan 4.640 nan 0.000 0.214 37 D C 0.176 176.532 176.300 0.093 0.000 1.093 37 D CA -0.651 53.414 54.000 0.109 0.000 0.837 37 D CB 0.002 40.863 40.800 0.103 0.000 0.948 37 D HN -0.756 7.537 8.370 0.155 0.171 0.507 38 G N -0.560 108.320 108.800 0.132 0.000 2.179 38 G HA2 -0.409 nan 3.960 nan 0.000 0.257 38 G HA3 -0.409 nan 3.960 nan 0.000 0.257 38 G C 0.629 175.520 174.900 -0.014 0.000 1.010 38 G CA 0.734 45.851 45.100 0.029 0.000 0.736 38 G HN 0.098 8.313 8.290 0.194 0.191 0.513 39 E N 1.749 122.011 120.200 0.103 0.000 2.160 39 E HA -0.364 nan 4.350 nan 0.000 0.195 39 E C 0.983 177.578 176.600 -0.008 0.000 0.991 39 E CA 2.721 59.151 56.400 0.049 0.000 0.810 39 E CB -0.011 29.721 29.700 0.053 0.000 0.742 39 E HN -0.295 8.125 8.360 0.161 0.036 0.466 40 H N -4.427 114.528 119.070 -0.191 0.000 2.546 40 H HA 0.024 nan 4.556 nan 0.000 0.277 40 H C 0.578 175.936 175.328 0.048 0.000 1.004 40 H CA 1.357 57.245 56.048 -0.265 0.000 1.231 40 H CB -0.535 29.023 29.762 -0.340 0.000 1.382 40 H HN -0.035 8.474 8.280 0.434 0.031 0.580 41 K N -1.104 119.090 120.400 -0.343 0.000 2.498 41 K HA 0.150 nan 4.320 nan 0.000 0.207 41 K C -1.294 175.252 176.600 -0.089 0.000 1.033 41 K CA -0.497 55.651 56.287 -0.232 0.000 1.138 41 K CB 0.153 32.444 32.500 -0.348 0.000 0.860 41 K HN -0.237 7.611 8.250 -0.389 0.168 0.490 42 K N -2.262 118.128 120.400 -0.015 0.000 2.499 42 K HA 0.258 nan 4.320 nan 0.000 0.277 42 K C -1.816 174.815 176.600 0.052 0.000 1.025 42 K CA -2.023 54.267 56.287 0.005 0.000 0.900 42 K CB 2.118 34.615 32.500 -0.006 0.000 1.494 42 K HN -0.755 7.443 8.250 0.025 0.067 0.442 43 E N 0.625 120.841 120.200 0.027 0.000 2.390 43 E HA 0.048 nan 4.350 nan 0.000 0.261 43 E C -0.989 175.645 176.600 0.057 0.000 1.076 43 E CA -1.433 54.983 56.400 0.027 0.000 0.905 43 E CB -0.116 29.584 29.700 -0.001 0.000 0.984 43 E HN 0.148 8.512 8.360 0.008 0.000 0.427 44 P HA 0.148 nan 4.420 nan 0.000 0.262 44 P C -0.149 177.156 177.300 0.008 0.000 1.304 44 P CA -0.015 63.096 63.100 0.018 0.000 0.859 44 P CB 0.550 32.254 31.700 0.006 0.000 1.310 45 F N 2.842 122.757 119.950 -0.058 0.000 2.171 45 F HA -0.280 nan 4.527 nan 0.000 0.300 45 F C 0.939 176.674 175.800 -0.109 0.000 1.090 45 F CA 3.345 61.299 58.000 -0.076 0.000 1.293 45 F CB 0.203 39.199 39.000 -0.007 0.000 1.013 45 F HN -0.631 7.749 8.300 0.244 0.067 0.486 46 L N -4.069 117.131 121.223 -0.039 0.000 2.349 46 L HA -0.332 nan 4.340 nan 0.000 0.220 46 L C 0.823 177.542 176.870 -0.251 0.000 1.130 46 L CA 2.048 56.800 54.840 -0.147 0.000 0.791 46 L CB -0.654 41.357 42.059 -0.080 0.000 0.918 46 L HN -0.585 7.685 8.230 0.085 0.010 0.444 47 S N -3.500 112.057 115.700 -0.240 0.000 2.528 47 S HA -0.005 nan 4.470 nan 0.000 0.219 47 S C 0.908 175.336 174.600 -0.287 0.000 0.985 47 S CA 1.375 59.443 58.200 -0.220 0.000 0.914 47 S CB 0.531 63.639 63.200 -0.154 0.000 0.776 47 S HN -0.467 7.589 8.310 -0.204 0.132 0.526 48 R N -0.457 119.768 120.500 -0.458 0.000 2.254 48 R HA -0.009 nan 4.340 nan 0.000 0.193 48 R C -0.234 175.737 176.300 -0.548 0.000 0.929 48 R CA 0.826 56.619 56.100 -0.512 0.000 1.038 48 R CB 1.554 31.393 30.300 -0.768 0.000 1.009 48 R HN -0.083 7.670 8.270 -0.540 0.192 0.512 49 N N -2.607 115.657 118.700 -0.726 0.000 2.699 49 N HA 0.387 nan 4.740 nan 0.000 0.271 49 N C -2.103 173.041 175.510 -0.609 0.000 1.216 49 N CA -1.971 50.566 53.050 -0.856 0.000 0.844 49 N CB 2.659 40.691 38.487 -0.759 0.000 1.462 49 N HN -0.529 7.325 8.380 -0.724 0.092 0.555 50 P HA -0.105 nan 4.420 nan 0.000 0.219 50 P C -0.742 176.215 177.300 -0.570 0.000 1.146 50 P CA 2.251 65.003 63.100 -0.579 0.000 0.808 50 P CB 0.015 31.309 31.700 -0.677 0.000 0.779 51 F N -3.377 116.417 119.950 -0.260 0.000 2.811 51 F HA 0.101 nan 4.527 nan 0.000 0.301 51 F C 0.770 176.538 175.800 -0.054 0.000 1.151 51 F CA -0.382 57.540 58.000 -0.130 0.000 1.412 51 F CB -0.561 38.377 39.000 -0.104 0.000 1.113 51 F HN -0.699 7.229 8.300 -0.564 0.033 0.579 52 G N -0.155 108.689 108.800 0.074 0.000 2.350 52 G HA2 -0.471 nan 3.960 nan 0.000 0.298 52 G HA3 -0.471 nan 3.960 nan 0.000 0.298 52 G C -1.351 173.762 174.900 0.354 0.000 1.037 52 G CA 0.340 45.581 45.100 0.234 0.000 1.074 52 G HN -0.002 8.061 8.290 -0.075 0.181 0.511 53 Q N -2.018 118.004 119.800 0.370 0.000 2.451 53 Q HA 0.306 nan 4.340 nan 0.000 0.281 53 Q C -1.418 174.818 176.000 0.393 0.000 1.099 53 Q CA -1.474 54.508 55.803 0.299 0.000 0.806 53 Q CB 4.670 33.519 28.738 0.184 0.000 1.419 53 Q HN -0.483 8.238 8.270 0.301 -0.271 0.427 54 V N -3.543 116.513 119.914 0.237 0.000 2.732 54 V HA 0.483 nan 4.120 nan 0.000 0.310 54 V C -2.300 173.916 176.094 0.203 0.000 1.053 54 V CA -3.939 58.529 62.300 0.280 0.000 0.957 54 V CB -0.199 31.683 31.823 0.097 0.000 1.018 54 V HN 0.200 8.455 8.190 0.108 0.000 0.452 55 P HA 0.372 nan 4.420 nan 0.000 0.281 55 P C -2.138 175.395 177.300 0.388 0.000 1.281 55 P CA -1.109 62.180 63.100 0.315 0.000 0.811 55 P CB 2.004 33.846 31.700 0.237 0.000 1.154 56 A N -2.782 120.317 122.820 0.466 0.000 2.437 56 A HA 0.972 nan 4.320 nan 0.000 0.292 56 A C -2.302 175.611 177.584 0.549 0.000 1.173 56 A CA -1.625 50.642 52.037 0.383 0.000 0.785 56 A CB 3.695 22.758 19.000 0.106 0.000 1.351 56 A HN -0.256 8.220 8.150 0.543 0.000 0.431 57 F N -1.408 118.708 119.950 0.276 0.000 2.693 57 F HA 0.537 nan 4.527 nan 0.000 0.309 57 F C -2.980 172.955 175.800 0.224 0.000 1.129 57 F CA -0.248 57.915 58.000 0.271 0.000 0.948 57 F CB 4.343 43.421 39.000 0.130 0.000 1.315 57 F HN 0.302 8.834 8.300 0.387 0.000 0.447 58 E N 3.283 123.220 120.200 -0.438 0.000 2.304 58 E HA 0.384 nan 4.350 nan 0.000 0.277 58 E C -2.968 173.261 176.600 -0.619 0.000 0.898 58 E CA -0.732 55.499 56.400 -0.282 0.000 0.764 58 E CB 4.355 34.093 29.700 0.063 0.000 1.216 58 E HN 0.487 8.291 8.360 -0.925 0.000 0.419 59 D N 7.405 127.632 120.400 -0.288 0.000 2.400 59 D HA 0.391 nan 4.640 nan 0.000 0.272 59 D C -0.104 176.224 176.300 0.046 0.000 1.220 59 D CA -1.243 52.715 54.000 -0.070 0.000 0.897 59 D CB 0.997 41.956 40.800 0.265 0.000 1.134 59 D HN 0.667 8.844 8.370 -0.135 0.112 0.507 60 G N 6.817 115.633 108.800 0.026 0.000 2.523 60 G HA2 -0.451 nan 3.960 nan 0.000 0.271 60 G HA3 -0.451 nan 3.960 nan 0.000 0.271 60 G C -0.943 173.975 174.900 0.030 0.000 1.146 60 G CA 0.539 45.667 45.100 0.046 0.000 0.961 60 G HN 0.043 8.328 8.290 -0.007 0.000 0.549 61 D N 3.070 123.491 120.400 0.034 0.000 2.277 61 D HA 0.009 nan 4.640 nan 0.000 0.208 61 D C 0.416 176.723 176.300 0.012 0.000 0.962 61 D CA 0.903 54.915 54.000 0.021 0.000 0.865 61 D CB 0.420 41.234 40.800 0.022 0.000 0.939 61 D HN 0.187 8.585 8.370 0.046 0.000 0.510 62 L N 1.151 122.383 121.223 0.015 0.000 2.418 62 L HA -0.025 nan 4.340 nan 0.000 0.274 62 L C -1.751 175.116 176.870 -0.005 0.000 1.135 62 L CA 0.722 55.558 54.840 -0.007 0.000 0.870 62 L CB 0.579 42.619 42.059 -0.031 0.000 1.154 62 L HN -0.827 7.395 8.230 0.034 0.029 0.462 63 K N 6.706 127.109 120.400 0.005 0.000 2.244 63 K HA 0.611 nan 4.320 nan 0.000 0.260 63 K C -1.644 174.996 176.600 0.068 0.000 0.951 63 K CA -0.893 55.419 56.287 0.041 0.000 0.826 63 K CB 2.066 34.567 32.500 0.002 0.000 1.108 63 K HN 0.109 8.356 8.250 -0.005 0.000 0.433 64 L N 2.186 123.507 121.223 0.163 0.000 2.341 64 L HA 0.590 nan 4.340 nan 0.000 0.254 64 L C -2.230 174.786 176.870 0.244 0.000 1.040 64 L CA -1.412 53.484 54.840 0.095 0.000 0.837 64 L CB 4.324 46.380 42.059 -0.005 0.000 1.425 64 L HN 0.266 8.541 8.230 0.255 0.108 0.414 65 F N -2.935 117.040 119.950 0.041 0.000 2.715 65 F HA 0.554 nan 4.527 nan 0.000 0.318 65 F C -1.413 174.403 175.800 0.028 0.000 1.141 65 F CA -1.812 56.221 58.000 0.056 0.000 0.950 65 F CB 2.700 41.731 39.000 0.052 0.000 1.374 65 F HN -0.216 7.918 8.300 -0.277 0.000 0.477 66 E N -0.040 120.344 120.200 0.307 0.000 7.230 66 E HA -0.276 nan 4.350 nan 0.000 0.212 66 E C 0.202 176.800 176.600 -0.003 0.000 0.998 66 E CA 0.074 56.542 56.400 0.114 0.000 1.594 66 E CB -0.583 29.093 29.700 -0.041 0.000 0.917 66 E HN 0.334 8.958 8.360 0.440 0.000 0.275 67 S N 5.245 120.942 115.700 -0.005 0.000 2.387 67 S HA -0.361 nan 4.470 nan 0.000 0.230 67 S C 1.539 176.057 174.600 -0.136 0.000 1.035 67 S CA 3.595 61.752 58.200 -0.071 0.000 1.014 67 S CB 0.083 63.238 63.200 -0.075 0.000 0.836 67 S HN 0.650 8.979 8.310 0.032 0.000 0.466 68 R N 1.403 121.812 120.500 -0.152 0.000 2.096 68 R HA -0.189 nan 4.340 nan 0.000 0.235 68 R C 1.899 178.185 176.300 -0.023 0.000 1.127 68 R CA 2.380 58.401 56.100 -0.130 0.000 0.968 68 R CB -0.952 29.295 30.300 -0.088 0.000 0.861 68 R HN 0.210 8.404 8.270 -0.126 0.000 0.440 69 A N -0.804 121.982 122.820 -0.057 0.000 1.968 69 A HA -0.114 nan 4.320 nan 0.000 0.217 69 A C 2.343 179.893 177.584 -0.056 0.000 1.169 69 A CA 2.593 54.599 52.037 -0.053 0.000 0.638 69 A CB -0.850 18.078 19.000 -0.122 0.000 0.812 69 A HN -0.547 7.544 8.150 -0.083 0.010 0.446 70 I N -2.329 118.165 120.570 -0.127 0.000 2.286 70 I HA -0.474 nan 4.170 nan 0.000 0.245 70 I C 1.556 177.588 176.117 -0.142 0.000 1.104 70 I CA 4.068 65.209 61.300 -0.265 0.000 1.397 70 I CB 0.193 37.947 38.000 -0.410 0.000 1.072 70 I HN -0.382 7.661 8.210 -0.122 0.094 0.417 71 T N -1.182 113.340 114.554 -0.053 0.000 2.867 71 T HA -0.283 nan 4.350 nan 0.000 0.268 71 T C 2.257 177.005 174.700 0.080 0.000 1.057 71 T CA 3.942 66.060 62.100 0.031 0.000 1.136 71 T CB -0.789 68.167 68.868 0.147 0.000 0.874 71 T HN -0.000 8.203 8.240 -0.061 0.000 0.466 72 Q N 1.753 121.625 119.800 0.120 0.000 2.172 72 Q HA -0.281 nan 4.340 nan 0.000 0.200 72 Q C 2.164 178.316 176.000 0.254 0.000 0.964 72 Q CA 2.837 58.753 55.803 0.188 0.000 0.855 72 Q CB -0.316 28.553 28.738 0.218 0.000 0.918 72 Q HN -0.476 7.857 8.270 0.105 0.000 0.444 73 Y N 1.953 122.292 120.300 0.065 0.000 2.097 73 Y HA -0.426 nan 4.550 nan 0.000 0.282 73 Y C 1.273 177.242 175.900 0.114 0.000 1.152 73 Y CA 3.445 61.580 58.100 0.059 0.000 1.136 73 Y CB -0.149 38.290 38.460 -0.035 0.000 0.975 73 Y HN -0.645 7.763 8.280 0.213 0.000 0.498 74 I N -1.305 119.288 120.570 0.038 0.000 2.163 74 I HA -0.699 nan 4.170 nan 0.000 0.243 74 I C 1.927 178.065 176.117 0.035 0.000 1.085 74 I CA 4.167 65.515 61.300 0.079 0.000 1.347 74 I CB -0.311 37.748 38.000 0.099 0.000 1.044 74 I HN -0.273 8.031 8.210 0.157 0.000 0.408 75 A N -1.809 121.002 122.820 -0.014 0.000 1.978 75 A HA -0.363 nan 4.320 nan 0.000 0.220 75 A C 1.954 179.406 177.584 -0.219 0.000 1.170 75 A CA 2.977 54.944 52.037 -0.117 0.000 0.636 75 A CB -0.730 18.158 19.000 -0.186 0.000 0.810 75 A HN -0.151 8.007 8.150 0.014 0.000 0.448 76 H N -2.033 116.988 119.070 -0.082 0.000 2.337 76 H HA -0.008 nan 4.556 nan 0.000 0.311 76 H C 2.780 177.974 175.328 -0.222 0.000 1.054 76 H CA 3.178 59.161 56.048 -0.108 0.000 1.385 76 H CB 0.441 30.153 29.762 -0.084 0.000 1.437 76 H HN -0.541 7.726 8.280 0.020 0.025 0.553 77 R N 1.980 122.299 120.500 -0.302 0.000 2.105 77 R HA -0.265 nan 4.340 nan 0.000 0.239 77 R C 1.407 177.283 176.300 -0.706 0.000 1.135 77 R CA 1.981 57.706 56.100 -0.624 0.000 0.967 77 R CB -0.134 29.444 30.300 -1.204 0.000 0.861 77 R HN 0.156 8.212 8.270 -0.356 0.000 0.442 78 Y N -4.284 115.929 120.300 -0.144 0.000 2.734 78 Y HA 0.206 nan 4.550 nan 0.000 0.278 78 Y C -0.639 175.227 175.900 -0.057 0.000 1.108 78 Y CA -1.469 56.589 58.100 -0.070 0.000 1.211 78 Y CB -0.631 37.803 38.460 -0.043 0.000 1.182 78 Y HN -0.376 7.804 8.280 -0.147 0.011 0.547 79 E N 3.173 123.369 120.200 -0.006 0.000 2.065 79 E HA -0.383 nan 4.350 nan 0.000 0.201 79 E C 0.307 176.910 176.600 0.006 0.000 1.016 79 E CA 3.623 60.009 56.400 -0.022 0.000 0.818 79 E CB -0.112 29.562 29.700 -0.043 0.000 0.749 79 E HN -0.501 7.645 8.360 -0.073 0.171 0.453 80 N N 0.393 119.104 118.700 0.018 0.000 3.229 80 N HA 0.068 nan 4.740 nan 0.000 0.275 80 N C -1.468 174.071 175.510 0.048 0.000 1.225 80 N CA 0.162 53.226 53.050 0.024 0.000 1.119 80 N CB -1.323 37.174 38.487 0.017 0.000 1.392 80 N HN -0.043 8.344 8.380 0.011 0.000 0.520 81 Q N 0.682 120.515 119.800 0.055 0.000 2.574 81 Q HA 0.114 nan 4.340 nan 0.000 0.265 81 Q C -1.621 174.409 176.000 0.050 0.000 0.975 81 Q CA 0.213 56.056 55.803 0.066 0.000 0.923 81 Q CB 2.624 31.433 28.738 0.119 0.000 1.518 81 Q HN -0.629 7.624 8.270 0.043 0.043 0.401 82 G N 0.903 109.726 108.800 0.038 0.000 2.582 82 G HA2 -0.522 nan 3.960 nan 0.000 0.300 82 G HA3 -0.522 nan 3.960 nan 0.000 0.300 82 G C -0.242 174.672 174.900 0.023 0.000 1.300 82 G CA 0.277 45.394 45.100 0.029 0.000 0.959 82 G HN 0.298 8.610 8.290 0.037 0.000 0.548 83 T N 2.736 117.305 114.554 0.025 0.000 2.918 83 T HA -0.070 nan 4.350 nan 0.000 0.302 83 T C -0.169 174.545 174.700 0.023 0.000 1.045 83 T CA 1.067 63.182 62.100 0.024 0.000 1.114 83 T CB 0.761 69.652 68.868 0.039 0.000 0.965 83 T HN -0.091 8.167 8.240 0.031 0.000 0.540 84 N N 2.962 121.669 118.700 0.011 0.000 2.408 84 N HA 0.103 nan 4.740 nan 0.000 0.257 84 N C -0.636 174.855 175.510 -0.030 0.000 1.064 84 N CA -0.499 52.540 53.050 -0.019 0.000 0.952 84 N CB 0.274 38.744 38.487 -0.028 0.000 1.093 84 N HN 0.286 8.673 8.380 0.013 0.000 0.490 85 L N 3.351 124.530 121.223 -0.074 0.000 2.607 85 L HA 0.078 nan 4.340 nan 0.000 0.228 85 L C -1.208 175.517 176.870 -0.242 0.000 1.123 85 L CA -0.013 54.744 54.840 -0.138 0.000 0.890 85 L CB 0.489 42.478 42.059 -0.115 0.000 1.103 85 L HN 0.429 8.612 8.230 -0.078 0.000 0.468 86 L N -3.465 117.624 121.223 -0.224 0.000 2.440 86 L HA 0.092 nan 4.340 nan 0.000 0.262 86 L C -0.391 176.350 176.870 -0.216 0.000 1.072 86 L CA -1.471 53.202 54.840 -0.278 0.000 0.798 86 L CB 1.253 43.162 42.059 -0.251 0.000 1.307 86 L HN -0.747 7.319 8.230 -0.171 0.061 0.475 87 Q N -2.422 117.250 119.800 -0.215 0.000 2.454 87 Q HA -0.028 nan 4.340 nan 0.000 0.247 87 Q C 0.802 176.754 176.000 -0.079 0.000 1.028 87 Q CA 0.337 56.053 55.803 -0.145 0.000 0.910 87 Q CB 0.918 29.578 28.738 -0.130 0.000 1.276 87 Q HN 0.185 8.295 8.270 -0.267 0.000 0.489 88 T N 0.949 115.473 114.554 -0.050 0.000 2.721 88 T HA -0.268 nan 4.350 nan 0.000 0.268 88 T C 0.717 175.411 174.700 -0.011 0.000 1.038 88 T CA 2.965 65.052 62.100 -0.022 0.000 1.145 88 T CB 0.030 68.897 68.868 -0.002 0.000 0.858 88 T HN 0.181 8.391 8.240 -0.050 0.000 0.459 89 D N 1.211 121.607 120.400 -0.006 0.000 2.485 89 D HA 0.220 nan 4.640 nan 0.000 0.256 89 D C 0.092 176.408 176.300 0.027 0.000 1.141 89 D CA -1.835 52.172 54.000 0.012 0.000 0.942 89 D CB -0.936 39.874 40.800 0.016 0.000 1.003 89 D HN -0.002 8.340 8.370 -0.015 0.019 0.507 90 S N 2.895 118.615 115.700 0.033 0.000 2.607 90 S HA -0.167 nan 4.470 nan 0.000 0.224 90 S C 0.706 175.399 174.600 0.155 0.000 0.969 90 S CA 1.789 60.042 58.200 0.088 0.000 0.927 90 S CB 0.088 63.313 63.200 0.041 0.000 0.772 90 S HN 0.247 8.568 8.310 0.017 0.000 0.533 91 K N -0.183 120.273 120.400 0.092 0.000 2.334 91 K HA -0.007 nan 4.320 nan 0.000 0.195 91 K C -0.385 176.252 176.600 0.062 0.000 1.045 91 K CA -0.055 56.273 56.287 0.069 0.000 1.004 91 K CB 0.602 33.125 32.500 0.038 0.000 0.837 91 K HN -0.843 7.526 8.250 0.065 -0.080 0.510 92 N N 2.400 121.143 118.700 0.071 0.000 2.423 92 N HA -0.124 nan 4.740 nan 0.000 0.275 92 N C 1.087 176.650 175.510 0.089 0.000 1.283 92 N CA 0.310 53.396 53.050 0.061 0.000 0.932 92 N CB -0.546 37.970 38.487 0.047 0.000 1.185 92 N HN -0.727 7.815 8.380 0.072 -0.119 0.483 93 I N 6.295 126.895 120.570 0.051 0.000 2.248 93 I HA -0.582 nan 4.170 nan 0.000 0.248 93 I C 1.517 177.676 176.117 0.071 0.000 1.107 93 I CA 3.287 64.612 61.300 0.042 0.000 1.373 93 I CB -0.023 37.977 38.000 -0.001 0.000 1.055 93 I HN 0.287 8.514 8.210 0.028 0.000 0.418 94 S N -0.560 115.170 115.700 0.049 0.000 2.355 94 S HA -0.267 nan 4.470 nan 0.000 0.222 94 S C 2.369 176.992 174.600 0.038 0.000 1.031 94 S CA 3.741 61.964 58.200 0.038 0.000 0.993 94 S CB -0.542 62.671 63.200 0.022 0.000 0.859 94 S HN -0.233 8.243 8.310 0.039 -0.143 0.453 95 Q N 1.456 121.278 119.800 0.037 0.000 2.124 95 Q HA -0.239 nan 4.340 nan 0.000 0.202 95 Q C 2.522 178.524 176.000 0.005 0.000 0.977 95 Q CA 2.391 58.192 55.803 -0.003 0.000 0.850 95 Q CB -0.280 28.452 28.738 -0.010 0.000 0.901 95 Q HN -0.494 8.112 8.270 0.044 -0.310 0.429 96 Y N 0.962 121.238 120.300 -0.041 0.000 2.224 96 Y HA -0.466 nan 4.550 nan 0.000 0.289 96 Y C 1.259 177.136 175.900 -0.039 0.000 1.146 96 Y CA 3.371 61.449 58.100 -0.036 0.000 1.182 96 Y CB -0.195 38.260 38.460 -0.009 0.000 0.983 96 Y HN 0.095 8.498 8.280 0.206 0.000 0.524 97 A N 0.037 122.964 122.820 0.178 0.000 1.883 97 A HA -0.399 nan 4.320 nan 0.000 0.217 97 A C 1.908 179.507 177.584 0.025 0.000 1.186 97 A CA 3.259 55.356 52.037 0.100 0.000 0.624 97 A CB -1.116 17.919 19.000 0.058 0.000 0.822 97 A HN -0.120 8.030 8.150 0.161 0.097 0.444 98 I N -1.272 119.282 120.570 -0.025 0.000 2.151 98 I HA -0.628 nan 4.170 nan 0.000 0.243 98 I C 1.830 177.873 176.117 -0.123 0.000 1.080 98 I CA 4.289 65.537 61.300 -0.088 0.000 1.339 98 I CB -0.146 37.767 38.000 -0.144 0.000 1.039 98 I HN -0.388 7.815 8.210 -0.012 0.000 0.409 99 M N -0.417 119.082 119.600 -0.168 0.000 2.117 99 M HA -0.456 nan 4.480 nan 0.000 0.262 99 M C 1.651 177.852 176.300 -0.165 0.000 1.065 99 M CA 3.703 58.861 55.300 -0.235 0.000 1.114 99 M CB 0.091 32.454 32.600 -0.395 0.000 1.361 99 M HN -0.513 7.680 8.290 -0.161 0.000 0.408 100 A N -0.261 122.513 122.820 -0.076 0.000 1.902 100 A HA -0.312 nan 4.320 nan 0.000 0.217 100 A C 1.962 179.553 177.584 0.012 0.000 1.181 100 A CA 3.096 55.141 52.037 0.014 0.000 0.623 100 A CB -0.920 18.157 19.000 0.128 0.000 0.818 100 A HN 0.283 8.332 8.150 -0.049 0.072 0.443 101 I N -2.461 118.112 120.570 0.006 0.000 2.208 101 I HA -0.586 nan 4.170 nan 0.000 0.245 101 I C 1.926 178.054 176.117 0.018 0.000 1.097 101 I CA 3.959 65.273 61.300 0.023 0.000 1.363 101 I CB -0.388 37.618 38.000 0.011 0.000 1.051 101 I HN 0.068 8.276 8.210 -0.003 0.000 0.413 102 G N -0.726 108.056 108.800 -0.031 0.000 2.418 102 G HA2 -0.380 nan 3.960 nan 0.000 0.217 102 G HA3 -0.380 nan 3.960 nan 0.000 0.217 102 G C 1.061 175.967 174.900 0.011 0.000 1.158 102 G CA 2.170 47.248 45.100 -0.036 0.000 0.771 102 G HN -0.463 7.790 8.290 -0.062 0.000 0.545 103 M N 1.266 120.855 119.600 -0.020 0.000 2.213 103 M HA -0.444 nan 4.480 nan 0.000 0.263 103 M C 2.291 178.595 176.300 0.007 0.000 1.062 103 M CA 3.724 59.032 55.300 0.014 0.000 1.105 103 M CB -0.089 32.513 32.600 0.004 0.000 1.385 103 M HN -0.323 7.936 8.290 -0.052 0.000 0.417 104 Q N 0.186 119.984 119.800 -0.002 0.000 2.049 104 Q HA -0.197 nan 4.340 nan 0.000 0.198 104 Q C 2.189 178.163 176.000 -0.044 0.000 0.971 104 Q CA 3.879 59.644 55.803 -0.064 0.000 0.833 104 Q CB -0.007 28.779 28.738 0.079 0.000 0.896 104 Q HN -0.396 7.772 8.270 0.018 0.112 0.434 105 V N 0.348 120.324 119.914 0.103 0.000 2.287 105 V HA -0.529 nan 4.120 nan 0.000 0.248 105 V C 2.004 178.223 176.094 0.209 0.000 1.053 105 V CA 4.505 66.920 62.300 0.191 0.000 1.027 105 V CB -0.534 31.421 31.823 0.219 0.000 0.646 105 V HN 0.409 8.656 8.190 0.096 0.000 0.447 106 E N -1.899 118.409 120.200 0.180 0.000 2.204 106 E HA -0.409 nan 4.350 nan 0.000 0.195 106 E C 1.576 178.235 176.600 0.099 0.000 0.990 106 E CA 3.126 59.625 56.400 0.164 0.000 0.821 106 E CB -0.986 28.511 29.700 -0.339 0.000 0.750 106 E HN -0.045 8.401 8.360 0.143 0.000 0.477 107 D N -0.283 120.082 120.400 -0.058 0.000 2.123 107 D HA -0.191 nan 4.640 nan 0.000 0.200 107 D C 2.060 178.283 176.300 -0.129 0.000 0.976 107 D CA 2.579 56.483 54.000 -0.159 0.000 0.831 107 D CB 0.197 40.795 40.800 -0.335 0.000 0.974 107 D HN -0.544 7.664 8.370 -0.090 0.108 0.469 108 H N -1.870 117.253 119.070 0.087 0.000 2.451 108 H HA 0.057 nan 4.556 nan 0.000 0.294 108 H C 1.727 177.100 175.328 0.074 0.000 1.028 108 H CA 1.824 57.911 56.048 0.065 0.000 1.349 108 H CB 0.984 30.779 29.762 0.056 0.000 1.444 108 H HN -0.033 8.117 8.280 -0.217 0.000 0.538 109 Q N -2.965 116.978 119.800 0.237 0.000 2.324 109 Q HA 0.020 nan 4.340 nan 0.000 0.207 109 Q C 0.472 176.585 176.000 0.189 0.000 0.928 109 Q CA 1.269 57.185 55.803 0.188 0.000 0.890 109 Q CB 0.887 29.744 28.738 0.198 0.000 1.001 109 Q HN 0.220 8.527 8.270 0.246 0.110 0.517 110 F N 0.340 120.354 119.950 0.107 0.000 2.222 110 F HA -0.080 nan 4.527 nan 0.000 0.285 110 F C 0.986 176.845 175.800 0.099 0.000 1.068 110 F CA 2.188 60.263 58.000 0.124 0.000 1.265 110 F CB 1.650 40.804 39.000 0.257 0.000 1.087 110 F HN -0.820 7.708 8.300 0.380 0.000 0.511 111 D N 0.087 120.572 120.400 0.142 0.000 2.126 111 D HA -0.217 nan 4.640 nan 0.000 0.190 111 D C -0.517 175.733 176.300 -0.084 0.000 1.001 111 D CA 5.916 59.928 54.000 0.019 0.000 0.841 111 D CB -1.927 38.919 40.800 0.078 0.000 0.949 111 D HN 0.285 8.732 8.370 0.306 0.106 0.446 112 P HA -0.208 nan 4.420 nan 0.000 0.215 112 P C 1.604 178.848 177.300 -0.095 0.000 1.157 112 P CA 2.485 65.550 63.100 -0.058 0.000 0.868 112 P CB -0.432 31.254 31.700 -0.024 0.000 0.788 113 V N -2.472 117.366 119.914 -0.127 0.000 2.237 113 V HA -0.395 nan 4.120 nan 0.000 0.245 113 V C 1.955 177.932 176.094 -0.195 0.000 1.046 113 V CA 4.316 66.527 62.300 -0.149 0.000 1.007 113 V CB -0.768 30.957 31.823 -0.163 0.000 0.638 113 V HN -0.407 7.715 8.190 -0.112 0.000 0.445 114 A N -2.010 120.580 122.820 -0.384 0.000 1.908 114 A HA -0.412 nan 4.320 nan 0.000 0.218 114 A C 2.341 179.862 177.584 -0.105 0.000 1.181 114 A CA 3.384 55.226 52.037 -0.325 0.000 0.627 114 A CB -0.759 17.836 19.000 -0.676 0.000 0.818 114 A HN 0.502 8.311 8.150 -0.568 0.000 0.445 115 S N -1.412 114.233 115.700 -0.093 0.000 2.368 115 S HA -0.330 nan 4.470 nan 0.000 0.225 115 S C 2.312 176.907 174.600 -0.009 0.000 1.030 115 S CA 3.915 62.093 58.200 -0.036 0.000 0.999 115 S CB -0.372 62.796 63.200 -0.054 0.000 0.844 115 S HN 0.271 8.389 8.310 -0.135 0.111 0.459 116 K N 2.139 122.524 120.400 -0.025 0.000 2.103 116 K HA -0.192 nan 4.320 nan 0.000 0.204 116 K C 2.248 178.902 176.600 0.089 0.000 1.052 116 K CA 2.900 59.198 56.287 0.019 0.000 0.945 116 K CB -0.111 32.375 32.500 -0.024 0.000 0.722 116 K HN -0.545 7.670 8.250 -0.059 0.000 0.443 117 L N -1.639 119.608 121.223 0.041 0.000 2.141 117 L HA -0.240 nan 4.340 nan 0.000 0.209 117 L C 1.695 178.609 176.870 0.073 0.000 1.094 117 L CA 2.256 57.129 54.840 0.056 0.000 0.763 117 L CB -0.689 41.390 42.059 0.035 0.000 0.908 117 L HN -0.251 7.978 8.230 -0.002 0.000 0.437 118 A N -0.728 122.131 122.820 0.064 0.000 1.975 118 A HA -0.132 nan 4.320 nan 0.000 0.215 118 A C 1.624 179.238 177.584 0.050 0.000 1.170 118 A CA 2.726 54.776 52.037 0.022 0.000 0.656 118 A CB -0.875 18.090 19.000 -0.058 0.000 0.821 118 A HN -0.349 7.724 8.150 0.052 0.108 0.449 119 F N 0.089 120.016 119.950 -0.039 0.000 2.113 119 F HA -0.358 nan 4.527 nan 0.000 0.297 119 F C 1.210 177.060 175.800 0.082 0.000 1.103 119 F CA 3.561 61.559 58.000 -0.003 0.000 1.248 119 F CB 0.480 39.414 39.000 -0.109 0.000 0.999 119 F HN -0.420 7.926 8.300 0.214 0.083 0.475 120 E N -1.371 118.884 120.200 0.091 0.000 2.038 120 E HA -0.315 nan 4.350 nan 0.000 0.195 120 E C 2.367 178.940 176.600 -0.046 0.000 1.000 120 E CA 2.971 59.376 56.400 0.007 0.000 0.803 120 E CB -0.434 29.324 29.700 0.097 0.000 0.750 120 E HN -0.312 8.200 8.360 0.254 0.000 0.448 121 Q N -5.015 114.783 119.800 -0.003 0.000 2.398 121 Q HA -0.059 nan 4.340 nan 0.000 0.204 121 Q C 1.051 177.043 176.000 -0.013 0.000 0.932 121 Q CA 1.767 57.570 55.803 0.000 0.000 0.916 121 Q CB 1.146 29.904 28.738 0.034 0.000 1.024 121 Q HN -0.512 7.775 8.270 0.028 0.000 0.504 122 I N -3.116 117.438 120.570 -0.026 0.000 3.518 122 I HA -0.071 nan 4.170 nan 0.000 0.260 122 I C 0.944 177.033 176.117 -0.048 0.000 1.148 122 I CA 1.513 62.793 61.300 -0.033 0.000 1.440 122 I CB 1.320 39.281 38.000 -0.064 0.000 1.485 122 I HN -0.376 7.723 8.210 -0.027 0.095 0.456 123 F N 1.238 121.072 119.950 -0.192 0.000 2.075 123 F HA -0.477 nan 4.527 nan 0.000 0.297 123 F C 1.777 177.482 175.800 -0.158 0.000 1.113 123 F CA 4.152 62.048 58.000 -0.173 0.000 1.218 123 F CB 0.619 39.476 39.000 -0.238 0.000 0.984 123 F HN -0.451 7.881 8.300 0.053 0.000 0.472 124 K N -1.707 118.599 120.400 -0.155 0.000 2.152 124 K HA -0.441 nan 4.320 nan 0.000 0.206 124 K C 2.093 178.632 176.600 -0.102 0.000 1.048 124 K CA 3.238 59.438 56.287 -0.145 0.000 0.933 124 K CB -0.574 31.815 32.500 -0.184 0.000 0.721 124 K HN 0.016 8.128 8.250 -0.229 0.000 0.447 125 S N -1.080 114.549 115.700 -0.119 0.000 2.382 125 S HA -0.207 nan 4.470 nan 0.000 0.228 125 S C 2.520 177.017 174.600 -0.172 0.000 1.027 125 S CA 2.909 61.043 58.200 -0.110 0.000 0.991 125 S CB -0.507 62.642 63.200 -0.085 0.000 0.823 125 S HN -0.613 7.496 8.310 -0.120 0.129 0.469 126 I N 1.210 121.607 120.570 -0.288 0.000 2.335 126 I HA -0.361 nan 4.170 nan 0.000 0.251 126 I C 0.811 176.529 176.117 -0.664 0.000 1.129 126 I CA 2.690 63.681 61.300 -0.515 0.000 1.402 126 I CB 0.261 37.802 38.000 -0.764 0.000 1.069 126 I HN -0.520 7.523 8.210 -0.280 0.000 0.424 127 Y N -2.711 117.441 120.300 -0.247 0.000 2.507 127 Y HA 0.130 nan 4.550 nan 0.000 0.254 127 Y C 0.292 176.128 175.900 -0.106 0.000 1.171 127 Y CA -0.811 57.188 58.100 -0.169 0.000 1.238 127 Y CB -0.297 38.052 38.460 -0.184 0.000 1.148 127 Y HN -0.631 7.549 8.280 -0.124 0.025 0.525 128 G N -0.858 107.934 108.800 -0.013 0.000 2.203 128 G HA2 -0.477 nan 3.960 nan 0.000 0.263 128 G HA3 -0.477 nan 3.960 nan 0.000 0.263 128 G C -0.447 174.463 174.900 0.016 0.000 1.012 128 G CA 0.703 45.799 45.100 -0.007 0.000 0.749 128 G HN -0.583 7.486 8.290 -0.074 0.177 0.512 129 L N -1.148 120.091 121.223 0.027 0.000 2.417 129 L HA 0.045 nan 4.340 nan 0.000 0.268 129 L C 0.293 177.166 176.870 0.004 0.000 1.158 129 L CA -0.235 54.619 54.840 0.025 0.000 0.819 129 L CB 0.495 42.572 42.059 0.031 0.000 1.112 129 L HN -0.493 7.721 8.230 0.033 0.035 0.458 130 T N 2.945 117.506 114.554 0.012 0.000 2.761 130 T HA 0.059 nan 4.350 nan 0.000 0.296 130 T C 0.143 174.848 174.700 0.008 0.000 0.934 130 T CA -0.088 62.017 62.100 0.008 0.000 1.091 130 T CB 0.087 68.963 68.868 0.014 0.000 0.896 130 T HN 0.036 8.289 8.240 0.021 0.000 0.515 131 T N 4.448 119.001 114.554 -0.001 0.000 2.817 131 T HA -0.059 nan 4.350 nan 0.000 0.295 131 T C -0.440 174.273 174.700 0.021 0.000 0.958 131 T CA -0.546 61.556 62.100 0.004 0.000 1.157 131 T CB 0.221 69.088 68.868 -0.001 0.000 0.898 131 T HN 0.388 8.624 8.240 -0.006 0.000 0.536 132 D N 5.767 126.189 120.400 0.037 0.000 2.343 132 D HA 0.003 nan 4.640 nan 0.000 0.255 132 D C 0.132 176.451 176.300 0.033 0.000 1.187 132 D CA -0.003 54.020 54.000 0.038 0.000 0.875 132 D CB 1.425 42.257 40.800 0.052 0.000 1.136 132 D HN 0.120 8.831 8.370 0.048 -0.312 0.469 133 E N 6.174 126.389 120.200 0.025 0.000 2.442 133 E HA -0.074 nan 4.350 nan 0.000 0.195 133 E C 0.921 177.533 176.600 0.019 0.000 1.030 133 E CA 2.128 58.541 56.400 0.022 0.000 0.869 133 E CB 0.018 29.728 29.700 0.018 0.000 0.857 133 E HN 0.496 8.869 8.360 0.023 0.000 0.505 134 A N 0.030 122.862 122.820 0.019 0.000 1.872 134 A HA -0.056 nan 4.320 nan 0.000 0.214 134 A C 1.336 178.929 177.584 0.016 0.000 1.187 134 A CA 3.105 55.151 52.037 0.015 0.000 0.614 134 A CB -0.500 18.508 19.000 0.014 0.000 0.826 134 A HN 0.129 8.534 8.150 0.022 -0.242 0.442 135 V N -0.753 119.174 119.914 0.023 0.000 2.407 135 V HA -0.343 nan 4.120 nan 0.000 0.248 135 V C 1.396 177.503 176.094 0.023 0.000 1.055 135 V CA 3.403 65.717 62.300 0.024 0.000 1.049 135 V CB -0.284 31.562 31.823 0.039 0.000 0.662 135 V HN -0.610 7.804 8.190 0.027 -0.208 0.455 136 V N -0.369 119.562 119.914 0.028 0.000 2.295 136 V HA -0.463 nan 4.120 nan 0.000 0.246 136 V C 1.721 177.824 176.094 0.014 0.000 1.049 136 V CA 4.388 66.704 62.300 0.026 0.000 1.024 136 V CB -1.300 30.541 31.823 0.030 0.000 0.648 136 V HN -0.573 7.635 8.190 0.031 0.000 0.447 137 A N -1.677 121.150 122.820 0.012 0.000 1.902 137 A HA -0.374 nan 4.320 nan 0.000 0.217 137 A C 1.951 179.534 177.584 -0.002 0.000 1.181 137 A CA 3.267 55.307 52.037 0.005 0.000 0.623 137 A CB -0.784 18.220 19.000 0.006 0.000 0.818 137 A HN -0.355 7.804 8.150 0.015 0.000 0.443 138 E N -0.897 119.303 120.200 -0.000 0.000 2.017 138 E HA -0.363 nan 4.350 nan 0.000 0.193 138 E C 2.259 178.852 176.600 -0.013 0.000 0.997 138 E CA 3.021 59.417 56.400 -0.006 0.000 0.804 138 E CB -0.008 29.691 29.700 -0.003 0.000 0.757 138 E HN -0.269 8.094 8.360 0.004 0.000 0.448 139 E N -1.046 119.148 120.200 -0.011 0.000 2.160 139 E HA -0.313 nan 4.350 nan 0.000 0.195 139 E C 2.606 179.186 176.600 -0.032 0.000 0.991 139 E CA 2.693 59.080 56.400 -0.022 0.000 0.810 139 E CB -0.281 29.410 29.700 -0.014 0.000 0.742 139 E HN -0.070 8.288 8.360 -0.003 0.000 0.466 140 E N -0.602 119.583 120.200 -0.024 0.000 2.107 140 E HA -0.264 nan 4.350 nan 0.000 0.191 140 E C 2.088 178.662 176.600 -0.043 0.000 0.982 140 E CA 2.636 59.015 56.400 -0.034 0.000 0.809 140 E CB -0.103 29.586 29.700 -0.019 0.000 0.756 140 E HN -0.288 8.049 8.360 -0.013 0.015 0.459 141 A N -0.471 122.331 122.820 -0.031 0.000 1.933 141 A HA -0.270 nan 4.320 nan 0.000 0.218 141 A C 1.952 179.513 177.584 -0.038 0.000 1.175 141 A CA 3.278 55.296 52.037 -0.031 0.000 0.628 141 A CB -0.751 18.236 19.000 -0.021 0.000 0.814 141 A HN -0.271 7.766 8.150 -0.023 0.099 0.444 142 K N -1.858 118.519 120.400 -0.038 0.000 2.097 142 K HA -0.274 nan 4.320 nan 0.000 0.205 142 K C 2.886 179.452 176.600 -0.056 0.000 1.050 142 K CA 2.778 59.041 56.287 -0.040 0.000 0.938 142 K CB -0.154 32.325 32.500 -0.035 0.000 0.718 142 K HN -0.568 7.570 8.250 -0.034 0.091 0.442 143 L N 0.053 121.232 121.223 -0.074 0.000 2.056 143 L HA -0.304 nan 4.340 nan 0.000 0.207 143 L C 1.025 177.823 176.870 -0.119 0.000 1.078 143 L CA 2.581 57.363 54.840 -0.098 0.000 0.749 143 L CB -0.415 41.572 42.059 -0.121 0.000 0.901 143 L HN -0.254 7.854 8.230 -0.069 0.081 0.433 144 A N -0.968 121.786 122.820 -0.110 0.000 1.873 144 A HA -0.447 nan 4.320 nan 0.000 0.218 144 A C 1.758 179.287 177.584 -0.093 0.000 1.193 144 A CA 3.666 55.639 52.037 -0.108 0.000 0.629 144 A CB -0.938 18.018 19.000 -0.074 0.000 0.826 144 A HN 0.305 8.399 8.150 -0.093 0.000 0.447 145 K N -3.376 116.981 120.400 -0.071 0.000 2.211 145 K HA -0.203 nan 4.320 nan 0.000 0.203 145 K C 2.186 178.741 176.600 -0.076 0.000 1.050 145 K CA 2.778 59.031 56.287 -0.057 0.000 0.945 145 K CB -0.372 32.107 32.500 -0.035 0.000 0.732 145 K HN -0.542 7.670 8.250 -0.063 0.000 0.451 146 V N 0.712 120.560 119.914 -0.110 0.000 2.379 146 V HA -0.244 nan 4.120 nan 0.000 0.245 146 V C 2.113 177.985 176.094 -0.371 0.000 1.044 146 V CA 3.794 65.982 62.300 -0.186 0.000 1.036 146 V CB -0.465 31.266 31.823 -0.152 0.000 0.664 146 V HN -0.889 7.123 8.190 -0.098 0.119 0.453 147 L N -2.020 119.025 121.223 -0.297 0.000 2.275 147 L HA -0.385 nan 4.340 nan 0.000 0.215 147 L C 2.067 178.875 176.870 -0.103 0.000 1.119 147 L CA 3.011 57.694 54.840 -0.261 0.000 0.790 147 L CB -1.034 40.918 42.059 -0.179 0.000 0.919 147 L HN 0.419 8.449 8.230 -0.211 0.073 0.443 148 D N -0.206 120.146 120.400 -0.080 0.000 2.183 148 D HA -0.168 nan 4.640 nan 0.000 0.203 148 D C 2.357 178.660 176.300 0.006 0.000 0.969 148 D CA 3.620 57.605 54.000 -0.027 0.000 0.842 148 D CB -0.426 40.359 40.800 -0.026 0.000 0.957 148 D HN -0.240 7.927 8.370 -0.102 0.142 0.484 149 V N 0.849 120.770 119.914 0.010 0.000 2.307 149 V HA -0.320 nan 4.120 nan 0.000 0.245 149 V C 2.049 178.244 176.094 0.169 0.000 1.045 149 V CA 4.115 66.462 62.300 0.079 0.000 1.024 149 V CB -0.463 31.419 31.823 0.098 0.000 0.651 149 V HN -0.780 7.279 8.190 -0.040 0.106 0.449 150 Y N -1.993 118.250 120.300 -0.094 0.000 2.224 150 Y HA -0.399 nan 4.550 nan 0.000 0.289 150 Y C 2.100 177.898 175.900 -0.170 0.000 1.146 150 Y CA 0.534 58.514 58.100 -0.199 0.000 1.182 150 Y CB -1.511 36.769 38.460 -0.300 0.000 0.983 150 Y HN -0.239 8.117 8.280 0.127 0.000 0.524 151 E N -0.208 120.033 120.200 0.068 0.000 2.110 151 E HA -0.399 nan 4.350 nan 0.000 0.193 151 E C 2.109 178.712 176.600 0.005 0.000 0.988 151 E CA 2.663 59.077 56.400 0.024 0.000 0.804 151 E CB -0.581 29.134 29.700 0.026 0.000 0.745 151 E HN -0.072 8.149 8.360 0.075 0.184 0.458 152 A N -1.107 121.722 122.820 0.015 0.000 1.873 152 A HA -0.239 nan 4.320 nan 0.000 0.215 152 A C 2.234 179.822 177.584 0.005 0.000 1.186 152 A CA 2.827 54.870 52.037 0.010 0.000 0.616 152 A CB -0.525 18.487 19.000 0.020 0.000 0.823 152 A HN -0.554 7.604 8.150 0.030 0.009 0.442 153 R N -0.877 119.625 120.500 0.005 0.000 2.070 153 R HA -0.262 nan 4.340 nan 0.000 0.233 153 R C 2.200 178.499 176.300 -0.001 0.000 1.137 153 R CA 2.173 58.278 56.100 0.008 0.000 0.945 153 R CB -0.416 29.844 30.300 -0.068 0.000 0.845 153 R HN -0.547 7.731 8.270 0.014 0.000 0.430 154 L N -4.695 116.475 121.223 -0.087 0.000 2.456 154 L HA -0.214 nan 4.340 nan 0.000 0.224 154 L C 0.832 177.668 176.870 -0.056 0.000 1.148 154 L CA 1.698 56.474 54.840 -0.106 0.000 0.825 154 L CB -0.497 41.452 42.059 -0.184 0.000 0.937 154 L HN 0.130 8.294 8.230 -0.111 0.000 0.450 155 K N -3.051 117.323 120.400 -0.043 0.000 2.305 155 K HA -0.150 nan 4.320 nan 0.000 0.199 155 K C 0.896 177.440 176.600 -0.094 0.000 1.047 155 K CA 1.647 57.903 56.287 -0.052 0.000 0.976 155 K CB 0.074 32.552 32.500 -0.037 0.000 0.765 155 K HN -0.684 7.374 8.250 -0.033 0.172 0.474 156 E N -1.682 118.453 120.200 -0.107 0.000 2.057 156 E HA -0.080 nan 4.350 nan 0.000 0.190 156 E C 0.283 176.577 176.600 -0.511 0.000 0.969 156 E CA 1.965 58.194 56.400 -0.285 0.000 0.812 156 E CB 1.340 30.922 29.700 -0.196 0.000 0.777 156 E HN -0.545 7.633 8.360 -0.043 0.156 0.455 157 F N -3.760 116.149 119.950 -0.069 0.000 2.556 157 F HA 0.234 nan 4.527 nan 0.000 0.327 157 F C 0.049 175.788 175.800 -0.101 0.000 1.059 157 F CA -0.886 57.077 58.000 -0.062 0.000 0.953 157 F CB 2.447 41.419 39.000 -0.048 0.000 1.227 157 F HN -0.384 7.992 8.300 0.128 0.000 0.478 158 K N 1.582 122.049 120.400 0.111 0.000 2.057 158 K HA -0.217 nan 4.320 nan 0.000 0.207 158 K C -0.484 175.897 176.600 -0.366 0.000 1.049 158 K CA 2.713 58.914 56.287 -0.144 0.000 0.931 158 K CB 0.850 33.278 32.500 -0.120 0.000 0.714 158 K HN 0.286 8.964 8.250 0.219 -0.297 0.440 159 Y N -6.731 113.647 120.300 0.130 0.000 2.686 159 Y HA 0.207 nan 4.550 nan 0.000 0.330 159 Y C 0.906 176.729 175.900 -0.128 0.000 1.082 159 Y CA -1.531 56.611 58.100 0.071 0.000 1.158 159 Y CB 2.494 41.036 38.460 0.136 0.000 1.333 159 Y HN -0.258 8.180 8.280 0.263 0.000 0.519 160 L N 0.553 121.719 121.223 -0.096 0.000 2.017 160 L HA -0.314 nan 4.340 nan 0.000 0.208 160 L C 1.296 178.005 176.870 -0.268 0.000 1.073 160 L CA 3.344 57.991 54.840 -0.323 0.000 0.745 160 L CB -0.153 41.598 42.059 -0.512 0.000 0.894 160 L HN 0.100 8.623 8.230 0.058 -0.259 0.432 161 A N -6.235 116.453 122.820 -0.220 0.000 2.251 161 A HA -0.022 nan 4.320 nan 0.000 0.209 161 A C -0.362 177.001 177.584 -0.370 0.000 1.187 161 A CA 0.042 51.909 52.037 -0.284 0.000 0.823 161 A CB 0.182 19.027 19.000 -0.259 0.000 0.846 161 A HN 0.060 8.121 8.150 -0.148 0.000 0.486 162 G N -2.535 106.068 108.800 -0.330 0.000 2.373 162 G HA2 -0.073 nan 3.960 nan 0.000 0.250 162 G HA3 -0.073 nan 3.960 nan 0.000 0.250 162 G C -1.543 173.436 174.900 0.132 0.000 1.304 162 G CA -0.045 44.840 45.100 -0.359 0.000 0.948 162 G HN -0.996 7.026 8.290 -0.172 0.165 0.474 163 E N -0.526 119.823 120.200 0.249 0.000 2.502 163 E HA 0.039 nan 4.350 nan 0.000 0.194 163 E C -0.602 176.239 176.600 0.402 0.000 1.062 163 E CA 0.820 57.422 56.400 0.336 0.000 0.867 163 E CB 0.194 30.044 29.700 0.249 0.000 0.888 163 E HN 0.233 8.696 8.360 0.172 0.000 0.510 164 T N -0.732 113.981 114.554 0.265 0.000 2.907 164 T HA 0.215 nan 4.350 nan 0.000 0.292 164 T C -1.600 172.910 174.700 -0.317 0.000 1.043 164 T CA -0.985 61.145 62.100 0.051 0.000 1.003 164 T CB 2.162 71.028 68.868 -0.004 0.000 1.084 164 T HN -0.486 7.775 8.240 0.163 0.077 0.483 165 F N 5.146 124.561 119.950 -0.893 0.000 2.472 165 F HA -0.008 nan 4.527 nan 0.000 0.364 165 F C -0.981 174.571 175.800 -0.413 0.000 1.090 165 F CA 0.155 57.601 58.000 -0.924 0.000 1.188 165 F CB 0.884 39.352 39.000 -0.887 0.000 1.105 165 F HN 0.119 8.169 8.300 -0.418 0.000 0.536 166 T N 3.059 117.101 114.554 -0.855 0.000 2.693 166 T HA 0.426 nan 4.350 nan 0.000 0.278 166 T C -0.203 174.016 174.700 -0.801 0.000 0.994 166 T CA -1.937 59.763 62.100 -0.667 0.000 1.033 166 T CB 3.119 71.721 68.868 -0.443 0.000 1.342 166 T HN 0.382 8.439 8.240 -0.856 -0.330 0.538 167 L N 0.574 121.445 121.223 -0.585 0.000 2.127 167 L HA -0.173 nan 4.340 nan 0.000 0.211 167 L C 1.737 178.148 176.870 -0.765 0.000 1.089 167 L CA 2.904 57.350 54.840 -0.656 0.000 0.757 167 L CB -0.955 40.765 42.059 -0.566 0.000 0.899 167 L HN 0.375 8.311 8.230 -0.490 0.000 0.434 168 T N 1.060 115.305 114.554 -0.515 0.000 2.720 168 T HA -0.357 nan 4.350 nan 0.000 0.268 168 T C 1.630 176.292 174.700 -0.063 0.000 1.037 168 T CA 4.979 66.908 62.100 -0.285 0.000 1.144 168 T CB -0.509 68.227 68.868 -0.220 0.000 0.864 168 T HN -0.453 7.481 8.240 -0.476 0.020 0.444 169 D N 2.005 122.294 120.400 -0.185 0.000 2.110 169 D HA -0.114 nan 4.640 nan 0.000 0.202 169 D C 2.074 178.395 176.300 0.035 0.000 0.975 169 D CA 3.414 57.438 54.000 0.042 0.000 0.839 169 D CB -0.322 40.439 40.800 -0.064 0.000 0.996 169 D HN -0.616 7.403 8.370 -0.412 0.104 0.464 170 L N 0.489 121.539 121.223 -0.288 0.000 2.051 170 L HA -0.531 nan 4.340 nan 0.000 0.214 170 L C 1.883 178.854 176.870 0.170 0.000 1.076 170 L CA 3.577 58.399 54.840 -0.029 0.000 0.758 170 L CB 0.055 42.045 42.059 -0.114 0.000 0.890 170 L HN -0.245 7.561 8.230 -0.707 0.000 0.433 171 H N -2.546 116.521 119.070 -0.005 0.000 2.489 171 H HA -0.395 nan 4.556 nan 0.000 0.295 171 H C 2.037 177.347 175.328 -0.030 0.000 1.082 171 H CA 2.885 58.914 56.048 -0.030 0.000 1.295 171 H CB 0.015 29.717 29.762 -0.101 0.000 1.380 171 H HN -0.386 7.889 8.280 0.009 0.011 0.548 172 H N -1.438 117.718 119.070 0.142 0.000 2.547 172 H HA -0.001 nan 4.556 nan 0.000 0.272 172 H C 1.397 176.773 175.328 0.080 0.000 0.971 172 H CA 2.821 58.911 56.048 0.070 0.000 1.245 172 H CB -0.274 29.464 29.762 -0.040 0.000 1.440 172 H HN 0.036 8.388 8.280 0.387 0.160 0.540 173 I N 0.719 121.381 120.570 0.154 0.000 2.087 173 I HA -0.458 nan 4.170 nan 0.000 0.240 173 I C -1.013 175.145 176.117 0.070 0.000 1.054 173 I CA 6.252 67.587 61.300 0.058 0.000 1.311 173 I CB -2.664 35.369 38.000 0.055 0.000 1.024 173 I HN -0.272 7.932 8.210 0.172 0.108 0.402 174 P HA -0.283 nan 4.420 nan 0.000 0.216 174 P C 1.058 178.476 177.300 0.197 0.000 1.157 174 P CA 3.546 66.704 63.100 0.098 0.000 0.880 174 P CB -0.950 30.833 31.700 0.139 0.000 0.791 175 A N -3.201 119.805 122.820 0.309 0.000 1.898 175 A HA -0.179 nan 4.320 nan 0.000 0.216 175 A C 2.365 180.164 177.584 0.358 0.000 1.181 175 A CA 2.812 55.092 52.037 0.405 0.000 0.620 175 A CB -0.700 18.599 19.000 0.500 0.000 0.819 175 A HN -0.382 7.950 8.150 0.303 0.000 0.442 176 I N -1.438 119.298 120.570 0.277 0.000 2.226 176 I HA -0.675 nan 4.170 nan 0.000 0.245 176 I C 2.079 178.153 176.117 -0.073 0.000 1.100 176 I CA 4.053 65.360 61.300 0.011 0.000 1.374 176 I CB -0.248 37.654 38.000 -0.162 0.000 1.057 176 I HN -0.327 8.068 8.210 0.308 0.000 0.413 177 Q N -1.161 118.603 119.800 -0.060 0.000 2.133 177 Q HA -0.442 nan 4.340 nan 0.000 0.208 177 Q C 2.479 178.436 176.000 -0.072 0.000 0.991 177 Q CA 3.273 59.002 55.803 -0.123 0.000 0.867 177 Q CB -0.148 28.467 28.738 -0.206 0.000 0.911 177 Q HN 0.187 8.439 8.270 -0.030 0.000 0.417 178 Y N -2.794 117.533 120.300 0.044 0.000 2.109 178 Y HA -0.265 nan 4.550 nan 0.000 0.285 178 Y C 2.532 178.475 175.900 0.071 0.000 1.131 178 Y CA 2.885 61.024 58.100 0.065 0.000 1.121 178 Y CB 0.195 38.711 38.460 0.093 0.000 0.987 178 Y HN -0.792 7.540 8.280 0.097 0.006 0.495 179 L N -2.403 118.988 121.223 0.280 0.000 2.353 179 L HA -0.308 nan 4.340 nan 0.000 0.220 179 L C 2.402 179.385 176.870 0.189 0.000 1.133 179 L CA 2.321 57.309 54.840 0.247 0.000 0.798 179 L CB -0.669 41.608 42.059 0.365 0.000 0.922 179 L HN -0.328 8.083 8.230 0.301 0.000 0.445 180 L N -1.671 119.600 121.223 0.081 0.000 2.395 180 L HA -0.120 nan 4.340 nan 0.000 0.218 180 L C 0.608 177.521 176.870 0.072 0.000 1.130 180 L CA 0.651 55.516 54.840 0.040 0.000 0.826 180 L CB -0.615 41.408 42.059 -0.060 0.000 0.941 180 L HN -0.496 7.716 8.230 0.051 0.048 0.451 181 G N -4.673 104.184 108.800 0.095 0.000 3.820 181 G HA2 0.118 nan 3.960 nan 0.000 0.293 181 G HA3 0.118 nan 3.960 nan 0.000 0.293 181 G C -0.973 173.987 174.900 0.100 0.000 1.152 181 G CA -0.051 45.101 45.100 0.087 0.000 0.921 181 G HN -0.468 7.731 8.290 0.122 0.164 0.544 182 T N 0.498 115.120 114.554 0.113 0.000 2.864 182 T HA 0.422 nan 4.350 nan 0.000 0.299 182 T C -2.092 172.675 174.700 0.111 0.000 1.166 182 T CA -2.166 59.999 62.100 0.109 0.000 1.007 182 T CB 1.835 70.782 68.868 0.131 0.000 1.219 182 T HN -0.802 7.406 8.240 0.122 0.105 0.506 183 P HA 0.078 nan 4.420 nan 0.000 0.239 183 P C 0.322 177.685 177.300 0.105 0.000 1.184 183 P CA 1.311 64.463 63.100 0.086 0.000 0.760 183 P CB 0.144 31.881 31.700 0.061 0.000 0.884 184 T N 1.961 116.599 114.554 0.139 0.000 3.085 184 T HA -0.058 nan 4.350 nan 0.000 0.263 184 T C 1.385 176.240 174.700 0.257 0.000 1.127 184 T CA 3.733 65.928 62.100 0.158 0.000 1.103 184 T CB -0.855 68.124 68.868 0.185 0.000 0.921 184 T HN 0.273 8.523 8.240 0.146 0.078 0.510 185 K N 0.779 121.361 120.400 0.303 0.000 2.360 185 K HA -0.346 nan 4.320 nan 0.000 0.201 185 K C 1.224 178.006 176.600 0.303 0.000 1.046 185 K CA 2.904 59.434 56.287 0.403 0.000 0.940 185 K CB -0.953 31.684 32.500 0.229 0.000 0.748 185 K HN -0.316 8.028 8.250 0.229 0.043 0.465 186 K N 0.065 120.569 120.400 0.172 0.000 2.097 186 K HA -0.276 nan 4.320 nan 0.000 0.206 186 K C 2.046 178.692 176.600 0.076 0.000 1.049 186 K CA 2.858 59.210 56.287 0.108 0.000 0.933 186 K CB -0.162 32.379 32.500 0.067 0.000 0.717 186 K HN -0.828 7.461 8.250 0.152 0.052 0.442 187 L N -2.004 119.228 121.223 0.016 0.000 2.046 187 L HA -0.356 nan 4.340 nan 0.000 0.208 187 L C 2.262 179.050 176.870 -0.136 0.000 1.077 187 L CA 3.332 58.096 54.840 -0.126 0.000 0.747 187 L CB -0.223 41.654 42.059 -0.302 0.000 0.896 187 L HN -0.330 7.802 8.230 0.039 0.122 0.432 188 F N -2.799 117.222 119.950 0.118 0.000 2.149 188 F HA -0.262 nan 4.527 nan 0.000 0.294 188 F C 2.957 178.826 175.800 0.116 0.000 1.095 188 F CA 4.037 62.124 58.000 0.146 0.000 1.276 188 F CB -0.731 38.370 39.000 0.167 0.000 1.023 188 F HN -0.701 7.597 8.300 0.148 0.092 0.480 189 T N 0.098 114.824 114.554 0.287 0.000 2.867 189 T HA -0.210 nan 4.350 nan 0.000 0.268 189 T C 1.161 175.932 174.700 0.119 0.000 1.057 189 T CA 3.049 65.256 62.100 0.179 0.000 1.136 189 T CB -0.381 68.573 68.868 0.143 0.000 0.874 189 T HN 0.008 8.437 8.240 0.316 0.000 0.466 190 E N -0.918 119.339 120.200 0.094 0.000 2.511 190 E HA -0.111 nan 4.350 nan 0.000 0.196 190 E C 0.373 177.007 176.600 0.056 0.000 1.066 190 E CA 0.385 56.821 56.400 0.061 0.000 0.871 190 E CB 0.223 29.947 29.700 0.040 0.000 0.863 190 E HN -0.252 8.166 8.360 0.096 0.000 0.520 191 R N 1.074 121.620 120.500 0.077 0.000 2.278 191 R HA 0.442 nan 4.340 nan 0.000 0.322 191 R C -1.344 175.014 176.300 0.097 0.000 1.058 191 R CA -3.339 52.805 56.100 0.074 0.000 0.991 191 R CB -0.046 30.298 30.300 0.073 0.000 1.140 191 R HN -0.706 7.562 8.270 0.105 0.065 0.518 192 P HA -0.348 nan 4.420 nan 0.000 0.218 192 P C 1.555 178.903 177.300 0.080 0.000 1.165 192 P CA 3.040 66.180 63.100 0.067 0.000 0.922 192 P CB 0.196 31.922 31.700 0.042 0.000 0.794 193 R N -3.015 117.528 120.500 0.071 0.000 2.073 193 R HA -0.120 nan 4.340 nan 0.000 0.229 193 R C 2.718 179.107 176.300 0.149 0.000 1.120 193 R CA 2.592 58.735 56.100 0.072 0.000 0.967 193 R CB -0.478 29.837 30.300 0.025 0.000 0.862 193 R HN -0.220 8.535 8.270 0.057 -0.451 0.436 194 V N 1.173 121.195 119.914 0.181 0.000 2.407 194 V HA -0.466 nan 4.120 nan 0.000 0.248 194 V C 1.497 177.832 176.094 0.402 0.000 1.055 194 V CA 4.491 66.998 62.300 0.345 0.000 1.049 194 V CB -1.083 30.940 31.823 0.333 0.000 0.662 194 V HN 0.165 8.726 8.190 0.136 -0.290 0.455 195 N N -0.808 118.051 118.700 0.265 0.000 2.043 195 N HA -0.448 nan 4.740 nan 0.000 0.193 195 N C 1.730 177.337 175.510 0.163 0.000 1.037 195 N CA 4.094 57.270 53.050 0.210 0.000 0.851 195 N CB 0.111 38.687 38.487 0.148 0.000 1.027 195 N HN 0.388 8.785 8.380 0.213 0.110 0.422 196 E N 0.200 120.487 120.200 0.144 0.000 2.085 196 E HA -0.394 nan 4.350 nan 0.000 0.194 196 E C 2.065 178.743 176.600 0.130 0.000 0.994 196 E CA 2.803 59.265 56.400 0.103 0.000 0.801 196 E CB -0.300 29.444 29.700 0.073 0.000 0.743 196 E HN -0.544 7.900 8.360 0.140 0.000 0.453 197 W N 0.506 121.804 121.300 -0.004 0.000 2.335 197 W HA -0.384 nan 4.660 nan 0.000 0.311 197 W C 1.782 178.326 176.519 0.042 0.000 1.213 197 W CA 4.376 61.718 57.345 -0.005 0.000 1.274 197 W CB 0.033 29.491 29.460 -0.003 0.000 1.148 197 W HN -0.033 8.359 8.180 0.353 0.000 0.498 198 V N -1.095 118.795 119.914 -0.041 0.000 2.295 198 V HA -0.619 nan 4.120 nan 0.000 0.246 198 V C 2.080 178.047 176.094 -0.212 0.000 1.049 198 V CA 4.384 66.519 62.300 -0.275 0.000 1.024 198 V CB -1.189 30.591 31.823 -0.072 0.000 0.648 198 V HN 0.234 8.587 8.190 0.272 0.000 0.447 199 A N -1.940 120.829 122.820 -0.086 0.000 1.902 199 A HA -0.366 nan 4.320 nan 0.000 0.217 199 A C 1.968 179.497 177.584 -0.092 0.000 1.181 199 A CA 3.443 55.436 52.037 -0.074 0.000 0.623 199 A CB -0.933 18.052 19.000 -0.026 0.000 0.818 199 A HN -0.091 8.048 8.150 -0.017 0.000 0.443 200 E N -1.431 118.723 120.200 -0.077 0.000 2.033 200 E HA -0.365 nan 4.350 nan 0.000 0.199 200 E C 2.215 178.753 176.600 -0.103 0.000 1.011 200 E CA 2.871 59.240 56.400 -0.052 0.000 0.815 200 E CB -0.094 29.622 29.700 0.026 0.000 0.755 200 E HN -0.328 8.000 8.360 -0.053 0.000 0.451 201 I N -8.520 111.944 120.570 -0.178 0.000 2.928 201 I HA 0.014 nan 4.170 nan 0.000 0.266 201 I C 2.082 178.096 176.117 -0.172 0.000 1.234 201 I CA 1.893 63.086 61.300 -0.179 0.000 1.483 201 I CB 0.109 37.985 38.000 -0.207 0.000 1.097 201 I HN -0.336 7.712 8.210 -0.269 0.000 0.455 202 T N -3.414 111.032 114.554 -0.179 0.000 3.035 202 T HA 0.022 nan 4.350 nan 0.000 0.259 202 T C 1.205 175.837 174.700 -0.113 0.000 1.078 202 T CA 1.814 63.829 62.100 -0.142 0.000 1.132 202 T CB 0.164 68.944 68.868 -0.147 0.000 0.900 202 T HN 0.193 8.186 8.240 -0.193 0.131 0.480 203 K N -1.135 119.199 120.400 -0.110 0.000 2.487 203 K HA -0.022 nan 4.320 nan 0.000 0.192 203 K C -0.145 176.392 176.600 -0.106 0.000 1.027 203 K CA -0.268 55.963 56.287 -0.093 0.000 1.054 203 K CB -0.349 32.105 32.500 -0.076 0.000 0.824 203 K HN -0.285 7.895 8.250 -0.117 0.000 0.510 204 R N 0.881 121.300 120.500 -0.135 0.000 2.442 204 R HA 0.157 nan 4.340 nan 0.000 0.291 204 R C -0.619 175.613 176.300 -0.114 0.000 1.069 204 R CA -2.282 53.724 56.100 -0.156 0.000 1.022 204 R CB -0.423 29.732 30.300 -0.242 0.000 0.976 204 R HN -0.396 7.714 8.270 -0.142 0.075 0.443 205 P HA -0.272 nan 4.420 nan 0.000 0.216 205 P C 0.428 177.670 177.300 -0.096 0.000 1.157 205 P CA 3.001 66.045 63.100 -0.094 0.000 0.880 205 P CB -0.122 31.526 31.700 -0.086 0.000 0.791 206 A N -4.541 118.243 122.820 -0.060 0.000 2.024 206 A HA -0.230 nan 4.320 nan 0.000 0.220 206 A C 2.237 179.855 177.584 0.056 0.000 1.164 206 A CA 2.530 54.579 52.037 0.020 0.000 0.643 206 A CB -1.005 18.063 19.000 0.114 0.000 0.806 206 A HN 0.357 8.468 8.150 -0.063 0.000 0.451 207 S N -1.159 114.540 115.700 -0.001 0.000 2.377 207 S HA -0.233 nan 4.470 nan 0.000 0.223 207 S C 2.484 177.069 174.600 -0.024 0.000 1.030 207 S CA 3.880 62.079 58.200 -0.001 0.000 0.970 207 S CB -0.073 63.102 63.200 -0.042 0.000 0.830 207 S HN -0.198 7.941 8.310 -0.042 0.146 0.473 208 E N 1.777 121.943 120.200 -0.056 0.000 2.274 208 E HA -0.209 nan 4.350 nan 0.000 0.194 208 E C 1.619 178.178 176.600 -0.069 0.000 0.996 208 E CA 2.323 58.683 56.400 -0.066 0.000 0.840 208 E CB -0.316 29.340 29.700 -0.074 0.000 0.772 208 E HN -0.441 7.803 8.360 -0.066 0.077 0.491 209 K N -3.400 116.939 120.400 -0.102 0.000 2.439 209 K HA -0.113 nan 4.320 nan 0.000 0.197 209 K C 1.263 177.867 176.600 0.005 0.000 1.041 209 K CA 1.691 57.888 56.287 -0.150 0.000 0.970 209 K CB 0.493 32.685 32.500 -0.513 0.000 0.773 209 K HN -0.279 7.877 8.250 -0.110 0.028 0.479 210 V N -8.767 111.184 119.914 0.063 0.000 3.565 210 V HA 0.108 nan 4.120 nan 0.000 0.260 210 V C 0.605 176.714 176.094 0.024 0.000 1.231 210 V CA 0.035 62.397 62.300 0.102 0.000 1.100 210 V CB 0.036 31.935 31.823 0.127 0.000 0.807 210 V HN -0.647 7.412 8.190 0.034 0.152 0.454 211 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 211 Q HA 0.000 nan 4.340 nan 0.000 0.214 211 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 211 Q CB 0.000 28.693 28.738 -0.076 0.000 1.108 211 Q HN 0.000 8.256 8.270 -0.024 0.000 0.481