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 3nq1_1_A DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRNQNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.355 176.600 -0.408 0.000 0.988 4 K CA 0.000 56.103 56.287 -0.307 0.000 0.838 4 K CB 0.000 32.309 32.500 -0.318 0.000 1.064 5 Y N 0.144 120.456 120.300 0.019 0.000 2.731 5 Y HA 0.325 4.901 4.550 0.043 0.000 0.269 5 Y C 0.409 176.332 175.900 0.038 0.000 1.156 5 Y CA -0.471 57.644 58.100 0.025 0.000 1.191 5 Y CB 0.570 39.040 38.460 0.018 0.000 1.382 5 Y HN -0.054 nan 8.280 nan 0.000 0.477 6 R N 1.580 122.222 120.500 0.237 0.000 2.458 6 R HA 0.267 4.633 4.340 0.043 0.000 0.303 6 R C -0.602 175.771 176.300 0.122 0.000 1.013 6 R CA -0.094 56.099 56.100 0.156 0.000 1.026 6 R CB 0.816 31.207 30.300 0.152 0.000 0.948 6 R HN -0.036 nan 8.270 nan 0.000 0.417 7 V N 4.949 124.917 119.914 0.090 0.000 2.398 7 V HA 0.363 4.509 4.120 0.043 0.000 0.286 7 V C -0.414 175.709 176.094 0.048 0.000 1.026 7 V CA -0.782 61.560 62.300 0.070 0.000 0.868 7 V CB 1.381 33.255 31.823 0.084 0.000 0.982 7 V HN 0.684 nan 8.190 nan 0.000 0.443 8 R N 5.531 126.040 120.500 0.015 0.000 2.215 8 R HA 0.502 4.868 4.340 0.043 0.000 0.336 8 R C -0.432 176.026 176.300 0.263 0.000 0.996 8 R CA -0.300 55.829 56.100 0.049 0.000 0.847 8 R CB 1.120 31.304 30.300 -0.194 0.000 1.127 8 R HN 0.713 nan 8.270 nan 0.000 0.465 9 K N 1.503 121.980 120.400 0.127 0.000 2.123 9 K HA 0.208 4.554 4.320 0.043 0.000 0.248 9 K C -0.148 176.124 176.600 -0.546 0.000 0.969 9 K CA -1.049 55.233 56.287 -0.009 0.000 0.882 9 K CB 0.971 33.458 32.500 -0.022 0.000 1.080 9 K HN 0.343 nan 8.250 nan 0.000 0.441 10 N N 1.262 119.410 118.700 -0.921 0.000 2.454 10 N HA -0.061 4.705 4.740 0.043 0.000 0.260 10 N C 0.959 176.010 175.510 -0.766 0.000 1.218 10 N CA 0.228 52.427 53.050 -1.419 0.000 0.904 10 N CB 1.026 38.660 38.487 -1.421 0.000 1.065 10 N HN 0.333 nan 8.380 nan 0.000 0.462 11 V N 4.753 124.310 119.914 -0.595 0.000 2.380 11 V HA -0.258 3.889 4.120 0.043 0.000 0.251 11 V C 2.166 178.048 176.094 -0.354 0.000 1.063 11 V CA 1.513 63.574 62.300 -0.398 0.000 1.055 11 V CB -0.414 31.245 31.823 -0.274 0.000 0.657 11 V HN 0.656 nan 8.190 nan 0.000 0.455 12 L N -0.802 120.242 121.223 -0.298 0.000 2.549 12 L HA -0.098 4.268 4.340 0.043 0.000 0.229 12 L C 1.931 178.822 176.870 0.036 0.000 1.158 12 L CA 1.153 55.912 54.840 -0.135 0.000 0.842 12 L CB -0.709 41.315 42.059 -0.059 0.000 0.952 12 L HN 0.540 nan 8.230 nan 0.000 0.452 13 H N -1.188 117.777 119.070 -0.176 0.000 2.586 13 H HA 0.244 4.827 4.556 0.044 0.000 0.273 13 H C 0.540 175.791 175.328 -0.128 0.000 0.997 13 H CA -0.669 55.303 56.048 -0.127 0.000 1.177 13 H CB 0.651 30.351 29.762 -0.104 0.000 1.471 13 H HN 0.189 nan 8.280 nan 0.000 0.538 14 L N 2.473 123.654 121.223 -0.070 0.000 2.397 14 L HA 0.075 4.441 4.340 0.043 0.000 0.271 14 L C 1.067 177.880 176.870 -0.095 0.000 1.148 14 L CA -0.447 54.329 54.840 -0.107 0.000 0.825 14 L CB 0.949 42.881 42.059 -0.212 0.000 1.117 14 L HN 0.236 nan 8.230 nan 0.000 0.456 15 T N -2.325 112.194 114.554 -0.059 0.000 2.788 15 T HA 0.075 4.451 4.350 0.043 0.000 0.287 15 T C 0.700 175.365 174.700 -0.058 0.000 1.007 15 T CA -0.782 61.290 62.100 -0.047 0.000 1.005 15 T CB 0.955 69.810 68.868 -0.022 0.000 1.012 15 T HN 0.494 nan 8.240 nan 0.000 0.530 16 D N 0.297 120.672 120.400 -0.042 0.000 2.117 16 D HA -0.090 4.576 4.640 0.043 0.000 0.197 16 D C 2.281 178.580 176.300 -0.002 0.000 0.987 16 D CA 1.870 55.851 54.000 -0.032 0.000 0.829 16 D CB -0.880 39.910 40.800 -0.016 0.000 0.961 16 D HN 0.804 nan 8.370 nan 0.000 0.460 17 T N 0.011 114.568 114.554 0.006 0.000 2.708 17 T HA -0.171 4.205 4.350 0.043 0.000 0.266 17 T C 1.722 176.449 174.700 0.045 0.000 1.037 17 T CA 1.447 63.562 62.100 0.024 0.000 1.146 17 T CB -0.138 68.741 68.868 0.017 0.000 0.865 17 T HN 0.132 nan 8.240 nan 0.000 0.435 18 E N 0.297 120.517 120.200 0.033 0.000 2.160 18 E HA -0.120 4.256 4.350 0.043 0.000 0.195 18 E C 2.459 179.133 176.600 0.124 0.000 0.991 18 E CA 1.068 57.504 56.400 0.061 0.000 0.810 18 E CB -0.023 29.690 29.700 0.021 0.000 0.742 18 E HN 0.546 nan 8.360 nan 0.000 0.466 19 K N 0.315 120.762 120.400 0.079 0.000 2.062 19 K HA -0.058 4.288 4.320 0.043 0.000 0.205 19 K C 2.229 179.025 176.600 0.326 0.000 1.051 19 K CA 0.496 56.900 56.287 0.195 0.000 0.941 19 K CB -0.031 32.408 32.500 -0.102 0.000 0.719 19 K HN -0.062 nan 8.250 nan 0.000 0.440 20 R N 0.936 121.542 120.500 0.176 0.000 2.189 20 R HA -0.137 4.229 4.340 0.043 0.000 0.223 20 R C 1.001 177.376 176.300 0.124 0.000 1.092 20 R CA 1.406 57.588 56.100 0.137 0.000 0.989 20 R CB 0.113 30.457 30.300 0.074 0.000 0.876 20 R HN 0.160 nan 8.270 nan 0.000 0.457 21 D N -0.494 119.992 120.400 0.143 0.000 2.162 21 D HA -0.117 4.549 4.640 0.043 0.000 0.205 21 D C 1.448 177.833 176.300 0.142 0.000 0.964 21 D CA 0.685 54.752 54.000 0.112 0.000 0.847 21 D CB -0.210 40.648 40.800 0.098 0.000 0.988 21 D HN 0.131 nan 8.370 nan 0.000 0.480 22 F N 1.844 121.860 119.950 0.110 0.000 2.069 22 F HA -0.228 4.323 4.527 0.040 0.000 0.298 22 F C 2.181 178.048 175.800 0.112 0.000 1.113 22 F CA 1.174 59.250 58.000 0.127 0.000 1.214 22 F CB -0.469 38.670 39.000 0.231 0.000 0.978 22 F HN -0.239 nan 8.300 nan 0.000 0.474 23 V N 0.593 120.606 119.914 0.166 0.000 2.287 23 V HA -0.332 3.815 4.120 0.043 0.000 0.248 23 V C 2.551 178.603 176.094 -0.069 0.000 1.053 23 V CA 2.312 64.629 62.300 0.028 0.000 1.027 23 V CB -0.755 31.110 31.823 0.070 0.000 0.646 23 V HN 0.247 nan 8.190 nan 0.000 0.447 24 R N 0.247 120.728 120.500 -0.031 0.000 2.096 24 R HA -0.161 4.205 4.340 0.043 0.000 0.240 24 R C 2.383 178.643 176.300 -0.067 0.000 1.139 24 R CA 2.425 58.502 56.100 -0.039 0.000 0.952 24 R CB -1.053 29.240 30.300 -0.011 0.000 0.854 24 R HN 0.557 nan 8.270 nan 0.000 0.436 25 T N -0.411 114.075 114.554 -0.113 0.000 2.867 25 T HA -0.073 4.303 4.350 0.043 0.000 0.268 25 T C 1.757 176.344 174.700 -0.188 0.000 1.057 25 T CA 1.322 63.331 62.100 -0.153 0.000 1.136 25 T CB -0.147 68.610 68.868 -0.185 0.000 0.874 25 T HN 0.001 nan 8.240 nan 0.000 0.466 26 V N 1.420 121.181 119.914 -0.255 0.000 2.427 26 V HA -0.071 4.075 4.120 0.043 0.000 0.248 26 V C 2.407 178.549 176.094 0.079 0.000 1.051 26 V CA 1.289 63.505 62.300 -0.140 0.000 1.048 26 V CB -0.601 31.097 31.823 -0.209 0.000 0.666 26 V HN 0.450 nan 8.190 nan 0.000 0.456 27 L N -0.765 120.510 121.223 0.087 0.000 2.056 27 L HA -0.155 4.211 4.340 0.043 0.000 0.207 27 L C 2.336 179.257 176.870 0.085 0.000 1.078 27 L CA 1.592 56.530 54.840 0.163 0.000 0.749 27 L CB -0.472 41.632 42.059 0.076 0.000 0.901 27 L HN 0.256 nan 8.230 nan 0.000 0.433 28 I N -0.742 119.840 120.570 0.021 0.000 2.226 28 I HA -0.308 3.888 4.170 0.043 0.000 0.245 28 I C 2.399 178.523 176.117 0.011 0.000 1.100 28 I CA 0.969 62.270 61.300 0.002 0.000 1.374 28 I CB -0.201 37.783 38.000 -0.026 0.000 1.057 28 I HN 0.182 nan 8.210 nan 0.000 0.413 29 L N 0.842 122.071 121.223 0.010 0.000 2.042 29 L HA -0.236 4.130 4.340 0.043 0.000 0.210 29 L C 2.435 179.377 176.870 0.120 0.000 1.076 29 L CA 1.833 56.700 54.840 0.046 0.000 0.749 29 L CB -0.935 41.141 42.059 0.028 0.000 0.893 29 L HN 0.147 nan 8.230 nan 0.000 0.432 30 K N -0.360 120.109 120.400 0.116 0.000 2.026 30 K HA -0.184 4.162 4.320 0.043 0.000 0.208 30 K C 2.161 178.751 176.600 -0.016 0.000 1.048 30 K CA 1.377 57.674 56.287 0.017 0.000 0.929 30 K CB -0.343 32.090 32.500 -0.112 0.000 0.713 30 K HN 0.163 nan 8.250 nan 0.000 0.439 31 E N 1.039 121.240 120.200 0.002 0.000 2.110 31 E HA -0.185 4.191 4.350 0.043 0.000 0.193 31 E C 1.549 178.145 176.600 -0.006 0.000 0.988 31 E CA 1.357 57.752 56.400 -0.009 0.000 0.804 31 E CB 0.061 29.762 29.700 0.002 0.000 0.745 31 E HN 0.337 nan 8.360 nan 0.000 0.458 32 K N -1.219 119.184 120.400 0.005 0.000 2.288 32 K HA -0.037 4.310 4.320 0.043 0.000 0.201 32 K C 1.293 177.894 176.600 0.002 0.000 1.048 32 K CA 0.728 57.016 56.287 0.002 0.000 0.956 32 K CB 0.103 32.605 32.500 0.003 0.000 0.746 32 K HN 0.300 nan 8.250 nan 0.000 0.461 33 G N 0.787 109.596 108.800 0.014 0.000 2.159 33 G HA2 -0.237 3.749 3.960 0.043 0.000 0.227 33 G HA3 -0.237 3.749 3.960 0.043 0.000 0.227 33 G C 0.777 175.692 174.900 0.024 0.000 0.986 33 G CA 0.124 45.230 45.100 0.010 0.000 0.651 33 G HN 0.209 nan 8.290 nan 0.000 0.523 34 I N -0.682 119.925 120.570 0.062 0.000 2.333 34 I HA -0.017 4.179 4.170 0.043 0.000 0.246 34 I C 2.220 178.474 176.117 0.228 0.000 1.106 34 I CA 1.284 62.640 61.300 0.093 0.000 1.411 34 I CB -0.359 37.703 38.000 0.104 0.000 1.082 34 I HN 0.245 nan 8.210 nan 0.000 0.420 35 Y N 2.140 122.539 120.300 0.165 0.000 2.241 35 Y HA -0.352 4.227 4.550 0.048 0.000 0.286 35 Y C 2.164 178.201 175.900 0.228 0.000 1.166 35 Y CA 1.821 60.077 58.100 0.260 0.000 1.203 35 Y CB -0.219 38.354 38.460 0.188 0.000 0.977 35 Y HN 0.242 nan 8.280 nan 0.000 0.529 36 D N -0.413 120.107 120.400 0.200 0.000 2.178 36 D HA -0.136 4.530 4.640 0.043 0.000 0.202 36 D C 2.148 178.432 176.300 -0.027 0.000 0.974 36 D CA 1.113 55.166 54.000 0.087 0.000 0.841 36 D CB -0.216 40.601 40.800 0.028 0.000 0.953 36 D HN 0.435 nan 8.370 nan 0.000 0.478 37 R N -0.288 120.122 120.500 -0.150 0.000 2.127 37 R HA -0.145 4.221 4.340 0.043 0.000 0.238 37 R C 2.204 178.192 176.300 -0.520 0.000 1.134 37 R CA 0.954 56.753 56.100 -0.502 0.000 0.975 37 R CB -0.290 29.547 30.300 -0.772 0.000 0.865 37 R HN 0.311 nan 8.270 nan 0.000 0.447 38 Y N 0.258 120.504 120.300 -0.089 0.000 2.220 38 Y HA -0.131 4.440 4.550 0.035 0.000 0.291 38 Y C 2.234 178.343 175.900 0.349 0.000 1.129 38 Y CA 0.716 58.965 58.100 0.250 0.000 1.161 38 Y CB -0.038 38.451 38.460 0.048 0.000 0.997 38 Y HN -0.048 nan 8.280 nan 0.000 0.522 39 I N -0.137 120.582 120.570 0.249 0.000 2.179 39 I HA -0.300 3.896 4.170 0.043 0.000 0.242 39 I C 2.545 178.799 176.117 0.228 0.000 1.088 39 I CA 1.576 62.999 61.300 0.205 0.000 1.357 39 I CB -1.816 36.276 38.000 0.153 0.000 1.051 39 I HN 0.176 nan 8.210 nan 0.000 0.409 40 A N 0.266 123.168 122.820 0.136 0.000 1.902 40 A HA -0.211 4.135 4.320 0.043 0.000 0.217 40 A C 2.162 179.877 177.584 0.218 0.000 1.181 40 A CA 1.223 53.322 52.037 0.103 0.000 0.623 40 A CB -0.938 18.043 19.000 -0.032 0.000 0.818 40 A HN 0.460 nan 8.150 nan 0.000 0.443 41 W N -0.199 121.172 121.300 0.118 0.000 2.335 41 W HA -0.151 4.554 4.660 0.076 0.000 0.311 41 W C 2.431 179.062 176.519 0.186 0.000 1.213 41 W CA 1.383 58.780 57.345 0.086 0.000 1.274 41 W CB -1.217 28.342 29.460 0.166 0.000 1.148 41 W HN 0.694 nan 8.180 nan 0.000 0.498 42 H N -0.531 118.805 119.070 0.443 0.000 2.357 42 H HA -0.089 4.490 4.556 0.038 0.000 0.301 42 H C 2.167 177.531 175.328 0.060 0.000 1.082 42 H CA 2.032 58.184 56.048 0.174 0.000 1.342 42 H CB -0.519 29.256 29.762 0.022 0.000 1.389 42 H HN 0.103 nan 8.280 nan 0.000 0.511 43 G N 0.237 109.136 108.800 0.166 0.000 2.418 43 G HA2 -0.220 3.766 3.960 0.043 0.000 0.217 43 G HA3 -0.220 3.766 3.960 0.043 0.000 0.217 43 G C 1.975 176.888 174.900 0.022 0.000 1.158 43 G CA 1.120 46.259 45.100 0.066 0.000 0.771 43 G HN 0.565 nan 8.290 nan 0.000 0.545 44 A N 1.279 124.154 122.820 0.093 0.000 1.877 44 A HA 0.251 4.597 4.320 0.043 0.000 0.216 44 A C 2.834 180.519 177.584 0.168 0.000 1.186 44 A CA 2.336 54.466 52.037 0.156 0.000 0.620 44 A CB -0.885 18.242 19.000 0.211 0.000 0.822 44 A HN 0.812 nan 8.150 nan 0.000 0.443 45 A N -0.536 122.304 122.820 0.034 0.000 1.933 45 A HA 0.099 4.445 4.320 0.043 0.000 0.218 45 A C 2.373 179.859 177.584 -0.162 0.000 1.175 45 A CA 1.909 53.897 52.037 -0.081 0.000 0.628 45 A CB -1.349 17.348 19.000 -0.505 0.000 0.814 45 A HN 0.792 nan 8.150 nan 0.000 0.444 46 G N -0.753 107.909 108.800 -0.230 0.000 2.471 46 G HA2 -0.160 3.826 3.960 0.043 0.000 0.219 46 G HA3 -0.160 3.826 3.960 0.043 0.000 0.219 46 G C 1.512 176.278 174.900 -0.223 0.000 1.125 46 G CA 0.945 45.920 45.100 -0.207 0.000 0.775 46 G HN 0.578 nan 8.290 nan 0.000 0.548 47 K N -0.810 119.490 120.400 -0.167 0.000 2.374 47 K HA 0.185 4.531 4.320 0.043 0.000 0.196 47 K C -0.354 176.051 176.600 -0.324 0.000 1.023 47 K CA -0.562 55.593 56.287 -0.219 0.000 1.103 47 K CB 0.311 32.781 32.500 -0.050 0.000 0.848 47 K HN 0.253 nan 8.250 nan 0.000 0.528 48 F N 3.210 122.920 119.950 -0.399 0.000 2.377 48 F HA 0.129 4.683 4.527 0.044 0.000 0.360 48 F C -0.017 175.553 175.800 -0.383 0.000 1.147 48 F CA -0.811 56.967 58.000 -0.371 0.000 1.170 48 F CB 0.038 38.833 39.000 -0.341 0.000 1.339 48 F HN 0.035 nan 8.300 nan 0.000 0.552 49 H N 2.972 121.822 119.070 -0.367 0.000 2.610 49 H HA 0.243 4.826 4.556 0.045 0.000 0.336 49 H C 0.203 175.340 175.328 -0.318 0.000 1.087 49 H CA 0.039 55.933 56.048 -0.257 0.000 1.405 49 H CB 1.200 30.847 29.762 -0.192 0.000 1.460 49 H HN 0.500 nan 8.280 nan 0.000 0.538 50 T N 2.118 116.663 114.554 -0.015 0.000 2.977 50 T HA 0.323 4.699 4.350 0.043 0.000 0.346 50 T C -2.758 171.967 174.700 0.042 0.000 1.140 50 T CA -1.789 60.312 62.100 0.001 0.000 1.040 50 T CB 1.882 70.796 68.868 0.077 0.000 1.046 50 T HN 0.331 nan 8.240 nan 0.000 0.494 51 P HA 0.489 nan 4.420 nan 0.000 0.284 51 P C -2.868 174.397 177.300 -0.059 0.000 1.292 51 P CA -2.154 60.932 63.100 -0.023 0.000 0.800 51 P CB -0.155 31.545 31.700 -0.001 0.000 1.188 52 P HA 0.034 nan 4.420 nan 0.000 0.265 52 P C 1.049 178.295 177.300 -0.091 0.000 1.187 52 P CA 1.687 64.727 63.100 -0.099 0.000 0.766 52 P CB -0.330 31.301 31.700 -0.115 0.000 0.820 53 G N 1.147 109.868 108.800 -0.131 0.000 2.267 53 G HA2 -0.280 3.706 3.960 0.043 0.000 0.257 53 G HA3 -0.280 3.706 3.960 0.043 0.000 0.257 53 G C 0.716 175.489 174.900 -0.212 0.000 0.998 53 G CA 0.435 45.435 45.100 -0.167 0.000 0.620 53 G HN 0.773 nan 8.290 nan 0.000 0.529 54 S N -0.512 115.081 115.700 -0.178 0.000 2.626 54 S HA 0.459 4.955 4.470 0.043 0.000 0.257 54 S C 1.052 175.509 174.600 -0.239 0.000 1.288 54 S CA 0.733 58.847 58.200 -0.145 0.000 0.980 54 S CB 1.067 64.239 63.200 -0.047 0.000 0.975 54 S HN 0.164 nan 8.310 nan 0.000 0.577 55 D N -0.037 120.282 120.400 -0.134 0.000 2.366 55 D HA 0.167 4.834 4.640 0.043 0.000 0.205 55 D C 0.378 176.686 176.300 0.013 0.000 1.022 55 D CA 0.207 54.135 54.000 -0.120 0.000 0.868 55 D CB 0.193 40.913 40.800 -0.133 0.000 0.953 55 D HN 0.434 nan 8.370 nan 0.000 0.514 56 R N 0.899 121.428 120.500 0.048 0.000 2.694 56 R HA 0.292 4.658 4.340 0.043 0.000 0.268 56 R C 0.281 176.680 176.300 0.165 0.000 1.061 56 R CA -0.044 56.109 56.100 0.089 0.000 1.133 56 R CB 0.251 30.597 30.300 0.075 0.000 1.020 56 R HN 0.144 nan 8.270 nan 0.000 0.475 57 N N -0.804 117.954 118.700 0.095 0.000 2.761 57 N HA 0.372 5.138 4.740 0.043 0.000 0.283 57 N C -0.010 175.509 175.510 0.014 0.000 1.377 57 N CA -0.608 52.454 53.050 0.020 0.000 0.791 57 N CB 1.113 39.554 38.487 -0.076 0.000 1.540 57 N HN 0.359 nan 8.380 nan 0.000 0.539 58 A N -0.910 121.915 122.820 0.009 0.000 2.015 58 A HA 0.175 4.521 4.320 0.043 0.000 0.219 58 A C 1.712 179.034 177.584 -0.437 0.000 1.163 58 A CA 1.726 53.743 52.037 -0.032 0.000 0.646 58 A CB -1.131 17.944 19.000 0.124 0.000 0.806 58 A HN 0.817 nan 8.150 nan 0.000 0.448 59 A N -1.999 120.363 122.820 -0.763 0.000 2.419 59 A HA 0.407 4.753 4.320 0.043 0.000 0.233 59 A C 0.645 177.762 177.584 -0.778 0.000 1.217 59 A CA -0.194 51.053 52.037 -1.316 0.000 0.944 59 A CB 0.172 17.571 19.000 -2.669 0.000 1.025 59 A HN 0.600 nan 8.150 nan 0.000 0.524 60 H N -2.806 116.257 119.070 -0.012 0.000 2.943 60 H HA 0.417 5.008 4.556 0.058 0.000 0.323 60 H C 0.010 175.371 175.328 0.056 0.000 1.296 60 H CA -0.958 55.167 56.048 0.128 0.000 1.155 60 H CB 0.553 30.370 29.762 0.091 0.000 1.882 60 H HN 0.089 nan 8.280 nan 0.000 0.553 61 M N 0.212 119.916 119.600 0.175 0.000 2.545 61 M HA -0.243 4.263 4.480 0.043 0.000 0.192 61 M C -0.133 176.168 176.300 0.003 0.000 0.512 61 M CA 1.033 56.327 55.300 -0.010 0.000 0.508 61 M CB -1.179 31.356 32.600 -0.108 0.000 1.844 61 M HN 0.533 nan 8.290 nan 0.000 0.756 62 S N -2.358 113.394 115.700 0.087 0.000 2.655 62 S HA 0.450 4.946 4.470 0.043 0.000 0.266 62 S C 0.673 175.396 174.600 0.206 0.000 1.149 62 S CA -0.086 58.198 58.200 0.140 0.000 0.818 62 S CB 1.226 64.513 63.200 0.145 0.000 1.130 62 S HN 0.207 nan 8.310 nan 0.000 0.476 63 S N 1.204 117.057 115.700 0.254 0.000 2.387 63 S HA -0.121 4.375 4.470 0.043 0.000 0.230 63 S C 1.901 176.789 174.600 0.481 0.000 1.035 63 S CA 1.598 60.002 58.200 0.339 0.000 1.014 63 S CB -0.650 62.680 63.200 0.217 0.000 0.836 63 S HN 0.920 nan 8.310 nan 0.000 0.466 64 A N 0.723 123.770 122.820 0.379 0.000 2.168 64 A HA 0.061 4.407 4.320 0.043 0.000 0.215 64 A C 1.629 179.401 177.584 0.314 0.000 1.152 64 A CA 0.558 52.799 52.037 0.340 0.000 0.716 64 A CB -0.819 18.329 19.000 0.247 0.000 0.794 64 A HN 0.474 nan 8.150 nan 0.000 0.465 65 F N 0.801 120.830 119.950 0.132 0.000 2.063 65 F HA -0.274 4.295 4.527 0.069 0.000 0.298 65 F C 1.771 177.692 175.800 0.203 0.000 1.109 65 F CA 2.165 60.223 58.000 0.097 0.000 1.212 65 F CB -0.435 38.555 39.000 -0.017 0.000 0.973 65 F HN 0.201 nan 8.300 nan 0.000 0.480 66 L N 0.639 121.729 121.223 -0.223 0.000 2.005 66 L HA -0.116 4.250 4.340 0.043 0.000 0.207 66 L C -0.307 176.478 176.870 -0.140 0.000 1.072 66 L CA 1.436 55.971 54.840 -0.508 0.000 0.744 66 L CB -2.125 39.315 42.059 -1.032 0.000 0.895 66 L HN 0.140 nan 8.230 nan 0.000 0.433 67 P HA -0.220 nan 4.420 nan 0.000 0.221 67 P C 1.296 178.739 177.300 0.238 0.000 1.150 67 P CA 1.298 64.559 63.100 0.267 0.000 0.800 67 P CB -0.082 31.703 31.700 0.141 0.000 0.787 68 W N 1.055 122.390 121.300 0.057 0.000 2.378 68 W HA -0.171 4.512 4.660 0.038 0.000 0.313 68 W C 2.345 178.889 176.519 0.042 0.000 1.197 68 W CA 1.716 59.101 57.345 0.066 0.000 1.304 68 W CB -0.881 28.529 29.460 -0.082 0.000 1.148 68 W HN 0.029 nan 8.180 nan 0.000 0.494 69 H N -0.935 118.360 119.070 0.374 0.000 2.457 69 H HA -0.043 4.534 4.556 0.035 0.000 0.294 69 H C 2.144 177.626 175.328 0.257 0.000 1.064 69 H CA 1.898 58.120 56.048 0.290 0.000 1.330 69 H CB -0.246 29.528 29.762 0.020 0.000 1.395 69 H HN 0.113 nan 8.280 nan 0.000 0.541 70 R N 0.724 121.435 120.500 0.352 0.000 2.075 70 R HA -0.160 4.206 4.340 0.043 0.000 0.232 70 R C 2.068 178.471 176.300 0.172 0.000 1.126 70 R CA 1.628 57.942 56.100 0.356 0.000 0.963 70 R CB 0.099 30.701 30.300 0.503 0.000 0.858 70 R HN 0.219 nan 8.270 nan 0.000 0.435 71 E N -0.185 120.008 120.200 -0.011 0.000 2.077 71 E HA -0.238 4.138 4.350 0.043 0.000 0.193 71 E C 1.676 178.045 176.600 -0.385 0.000 0.989 71 E CA 1.495 57.706 56.400 -0.316 0.000 0.800 71 E CB -0.563 28.753 29.700 -0.640 0.000 0.746 71 E HN 0.456 nan 8.360 nan 0.000 0.452 72 Y N 0.759 120.778 120.300 -0.468 0.000 2.114 72 Y HA -0.209 4.359 4.550 0.029 0.000 0.282 72 Y C 1.953 177.976 175.900 0.204 0.000 1.165 72 Y CA 2.165 60.165 58.100 -0.166 0.000 1.148 72 Y CB -0.313 38.109 38.460 -0.062 0.000 0.972 72 Y HN 0.080 nan 8.280 nan 0.000 0.504 73 L N -0.966 120.451 121.223 0.324 0.000 2.093 73 L HA -0.184 4.182 4.340 0.043 0.000 0.208 73 L C 2.397 179.358 176.870 0.153 0.000 1.085 73 L CA 0.973 55.997 54.840 0.307 0.000 0.755 73 L CB -0.801 41.452 42.059 0.324 0.000 0.904 73 L HN 0.319 nan 8.230 nan 0.000 0.435 74 L N 0.385 121.647 121.223 0.064 0.000 2.012 74 L HA -0.206 4.160 4.340 0.043 0.000 0.210 74 L C 2.740 179.617 176.870 0.013 0.000 1.073 74 L CA 1.772 56.620 54.840 0.014 0.000 0.748 74 L CB -0.517 41.561 42.059 0.032 0.000 0.891 74 L HN 0.084 nan 8.230 nan 0.000 0.431 75 R N -1.538 118.963 120.500 0.001 0.000 2.081 75 R HA -0.194 4.172 4.340 0.043 0.000 0.235 75 R C 2.254 178.673 176.300 0.198 0.000 1.131 75 R CA 1.774 57.925 56.100 0.085 0.000 0.960 75 R CB -0.806 29.532 30.300 0.063 0.000 0.856 75 R HN 0.375 nan 8.270 nan 0.000 0.436 76 F N 1.990 121.905 119.950 -0.057 0.000 2.102 76 F HA -0.195 4.355 4.527 0.038 0.000 0.298 76 F C 2.340 177.994 175.800 -0.244 0.000 1.105 76 F CA 1.731 59.444 58.000 -0.478 0.000 1.239 76 F CB -0.184 38.382 39.000 -0.723 0.000 0.991 76 F HN 0.006 nan 8.300 nan 0.000 0.474 77 E N -0.214 119.943 120.200 -0.071 0.000 2.153 77 E HA -0.215 4.161 4.350 0.043 0.000 0.194 77 E C 2.372 178.898 176.600 -0.123 0.000 0.988 77 E CA 0.987 57.324 56.400 -0.105 0.000 0.811 77 E CB -0.053 29.625 29.700 -0.037 0.000 0.746 77 E HN 0.401 nan 8.360 nan 0.000 0.466 78 R N 0.303 120.757 120.500 -0.076 0.000 2.092 78 R HA -0.107 4.259 4.340 0.043 0.000 0.231 78 R C 1.877 178.125 176.300 -0.086 0.000 1.119 78 R CA 1.424 57.492 56.100 -0.052 0.000 0.970 78 R CB -0.058 30.233 30.300 -0.014 0.000 0.864 78 R HN 0.188 nan 8.270 nan 0.000 0.440 79 D N 0.684 121.005 120.400 -0.131 0.000 2.117 79 D HA -0.106 4.560 4.640 0.043 0.000 0.198 79 D C 1.967 178.127 176.300 -0.233 0.000 0.982 79 D CA 0.954 54.862 54.000 -0.153 0.000 0.828 79 D CB -0.084 40.629 40.800 -0.145 0.000 0.967 79 D HN 0.141 nan 8.370 nan 0.000 0.464 80 L N 0.252 121.256 121.223 -0.364 0.000 2.012 80 L HA -0.224 4.143 4.340 0.043 0.000 0.210 80 L C 2.526 179.300 176.870 -0.159 0.000 1.073 80 L CA 1.115 55.765 54.840 -0.317 0.000 0.748 80 L CB -0.375 41.480 42.059 -0.339 0.000 0.891 80 L HN -0.015 nan 8.230 nan 0.000 0.431 81 Q N -0.325 119.405 119.800 -0.116 0.000 2.181 81 Q HA -0.180 4.186 4.340 0.043 0.000 0.205 81 Q C 2.301 178.268 176.000 -0.055 0.000 0.980 81 Q CA 1.758 57.525 55.803 -0.061 0.000 0.862 81 Q CB -0.037 28.678 28.738 -0.039 0.000 0.905 81 Q HN 0.344 nan 8.270 nan 0.000 0.429 82 S N -0.585 115.075 115.700 -0.066 0.000 2.428 82 S HA -0.035 4.461 4.470 0.043 0.000 0.230 82 S C 1.465 176.035 174.600 -0.050 0.000 1.014 82 S CA 0.649 58.819 58.200 -0.050 0.000 0.957 82 S CB 0.001 63.173 63.200 -0.046 0.000 0.784 82 S HN 0.337 nan 8.310 nan 0.000 0.499 83 I N 0.890 121.419 120.570 -0.068 0.000 2.494 83 I HA 0.129 4.325 4.170 0.043 0.000 0.250 83 I C 0.787 176.877 176.117 -0.046 0.000 1.112 83 I CA 0.906 62.170 61.300 -0.060 0.000 1.438 83 I CB -0.810 37.140 38.000 -0.083 0.000 1.111 83 I HN 0.233 nan 8.210 nan 0.000 0.431 84 N N 1.643 120.316 118.700 -0.046 0.000 2.571 84 N HA 0.197 4.963 4.740 0.043 0.000 0.286 84 N C -2.161 173.338 175.510 -0.019 0.000 1.138 84 N CA -0.972 52.063 53.050 -0.026 0.000 0.859 84 N CB 2.136 40.612 38.487 -0.018 0.000 1.414 84 N HN -0.218 nan 8.380 nan 0.000 0.529 85 P HA -0.130 nan 4.420 nan 0.000 0.226 85 P C 0.162 177.463 177.300 0.002 0.000 1.146 85 P CA 1.102 64.195 63.100 -0.011 0.000 0.773 85 P CB 0.435 32.126 31.700 -0.015 0.000 0.772 86 E N -0.506 119.700 120.200 0.010 0.000 2.474 86 E HA 0.105 4.481 4.350 0.043 0.000 0.195 86 E C 0.300 176.927 176.600 0.044 0.000 1.039 86 E CA -0.024 56.390 56.400 0.023 0.000 0.881 86 E CB 0.500 30.213 29.700 0.022 0.000 0.970 86 E HN 0.151 nan 8.360 nan 0.000 0.486 87 V N 2.334 122.276 119.914 0.047 0.000 2.407 87 V HA 0.203 4.349 4.120 0.043 0.000 0.278 87 V C 0.535 176.684 176.094 0.091 0.000 1.037 87 V CA -0.232 62.123 62.300 0.093 0.000 0.900 87 V CB 1.342 33.223 31.823 0.097 0.000 0.983 87 V HN 0.162 nan 8.190 nan 0.000 0.459 88 T N 2.731 117.355 114.554 0.118 0.000 2.910 88 T HA 0.617 4.993 4.350 0.043 0.000 0.287 88 T C -0.447 174.339 174.700 0.142 0.000 1.050 88 T CA -0.822 61.332 62.100 0.089 0.000 1.011 88 T CB 1.557 70.454 68.868 0.047 0.000 1.195 88 T HN 0.376 nan 8.240 nan 0.000 0.540 89 L N 2.456 123.744 121.223 0.108 0.000 2.315 89 L HA 0.389 4.755 4.340 0.043 0.000 0.283 89 L C -2.335 174.584 176.870 0.081 0.000 1.089 89 L CA -2.108 52.828 54.840 0.160 0.000 0.833 89 L CB 1.169 43.350 42.059 0.204 0.000 1.170 89 L HN 0.553 nan 8.230 nan 0.000 0.442 90 P HA 0.253 nan 4.420 nan 0.000 0.278 90 P C -1.767 175.595 177.300 0.103 0.000 1.266 90 P CA -0.104 62.958 63.100 -0.064 0.000 0.807 90 P CB 0.681 32.232 31.700 -0.248 0.000 1.094 91 Y N -2.291 118.045 120.300 0.060 0.000 2.446 91 Y HA 0.666 5.244 4.550 0.047 0.000 0.345 91 Y C -1.282 174.670 175.900 0.086 0.000 0.984 91 Y CA -1.468 56.688 58.100 0.093 0.000 1.058 91 Y CB 0.949 39.443 38.460 0.058 0.000 1.220 91 Y HN 0.364 nan 8.280 nan 0.000 0.455 92 W N 5.271 126.598 121.300 0.045 0.000 2.311 92 W HA 0.405 5.090 4.660 0.042 0.000 0.317 92 W C -0.567 175.860 176.519 -0.153 0.000 1.065 92 W CA -1.598 55.713 57.345 -0.057 0.000 1.364 92 W CB 1.032 30.511 29.460 0.031 0.000 1.233 92 W HN 0.838 nan 8.180 nan 0.000 0.409 93 E N 7.378 127.473 120.200 -0.175 0.000 1.852 93 E HA -0.021 4.355 4.350 0.043 0.000 0.276 93 E C 1.140 177.350 176.600 -0.650 0.000 1.163 93 E CA -0.307 55.811 56.400 -0.469 0.000 1.117 93 E CB -0.184 29.410 29.700 -0.175 0.000 1.124 93 E HN 0.703 nan 8.360 nan 0.000 0.458 94 W N 4.045 124.817 121.300 -0.881 0.000 2.364 94 W HA -0.208 4.474 4.660 0.037 0.000 0.281 94 W C 1.262 177.476 176.519 -0.508 0.000 1.219 94 W CA 0.834 57.560 57.345 -1.032 0.000 1.220 94 W CB -0.596 27.963 29.460 -1.502 0.000 1.127 94 W HN 0.456 nan 8.180 nan 0.000 0.556 95 E N 1.950 122.040 120.200 -0.184 0.000 2.130 95 E HA -0.261 4.115 4.350 0.043 0.000 0.196 95 E C 1.967 178.520 176.600 -0.078 0.000 0.998 95 E CA 2.523 58.888 56.400 -0.059 0.000 0.806 95 E CB -1.276 28.333 29.700 -0.151 0.000 0.738 95 E HN 0.354 nan 8.360 nan 0.000 0.459 96 T N -0.521 113.966 114.554 -0.112 0.000 2.770 96 T HA -0.122 4.254 4.350 0.043 0.000 0.263 96 T C 1.526 176.216 174.700 -0.016 0.000 1.039 96 T CA 1.271 63.339 62.100 -0.053 0.000 1.142 96 T CB -0.327 68.513 68.868 -0.046 0.000 0.868 96 T HN -0.074 nan 8.240 nan 0.000 0.435 97 D N 2.120 122.520 120.400 0.000 0.000 2.182 97 D HA 0.048 4.714 4.640 0.043 0.000 0.201 97 D C 2.344 178.647 176.300 0.006 0.000 0.986 97 D CA 1.281 55.318 54.000 0.063 0.000 0.847 97 D CB -0.669 40.256 40.800 0.208 0.000 0.942 97 D HN 0.601 nan 8.370 nan 0.000 0.467 98 A N 0.394 123.181 122.820 -0.055 0.000 2.076 98 A HA -0.226 4.120 4.320 0.043 0.000 0.220 98 A C 1.979 179.547 177.584 -0.027 0.000 1.160 98 A CA 1.234 53.221 52.037 -0.082 0.000 0.653 98 A CB -0.462 18.482 19.000 -0.094 0.000 0.801 98 A HN 0.278 nan 8.150 nan 0.000 0.455 99 Q N -0.880 118.915 119.800 -0.007 0.000 2.311 99 Q HA 0.098 4.464 4.340 0.043 0.000 0.203 99 Q C 0.419 176.434 176.000 0.025 0.000 0.954 99 Q CA 0.060 55.867 55.803 0.008 0.000 0.885 99 Q CB -0.163 28.579 28.738 0.007 0.000 0.963 99 Q HN 0.683 nan 8.270 nan 0.000 0.471 100 M N 0.691 120.314 119.600 0.038 0.000 2.250 100 M HA -0.089 4.417 4.480 0.043 0.000 0.325 100 M C 1.259 177.597 176.300 0.062 0.000 1.084 100 M CA 0.066 55.400 55.300 0.057 0.000 1.161 100 M CB 0.460 33.109 32.600 0.083 0.000 1.481 100 M HN -0.046 nan 8.290 nan 0.000 0.449 101 Q N 1.502 121.341 119.800 0.065 0.000 2.050 101 Q HA -0.140 4.226 4.340 0.043 0.000 0.202 101 Q C -0.222 175.831 176.000 0.088 0.000 0.980 101 Q CA 1.779 57.622 55.803 0.067 0.000 0.840 101 Q CB 0.213 28.987 28.738 0.061 0.000 0.898 101 Q HN 0.606 nan 8.270 nan 0.000 0.424 102 D N -1.532 118.933 120.400 0.107 0.000 2.389 102 D HA 0.258 4.924 4.640 0.043 0.000 0.256 102 D C -2.275 174.131 176.300 0.177 0.000 1.239 102 D CA -2.209 51.877 54.000 0.143 0.000 0.925 102 D CB 1.502 42.382 40.800 0.134 0.000 1.145 102 D HN -0.073 nan 8.370 nan 0.000 0.542 103 P HA -0.132 nan 4.420 nan 0.000 0.219 103 P C 1.251 178.750 177.300 0.332 0.000 1.146 103 P CA 0.935 64.166 63.100 0.219 0.000 0.808 103 P CB 0.198 31.961 31.700 0.106 0.000 0.779 104 S N -1.454 114.443 115.700 0.328 0.000 2.547 104 S HA -0.119 4.377 4.470 0.043 0.000 0.235 104 S C 1.537 176.342 174.600 0.342 0.000 0.980 104 S CA 0.714 59.086 58.200 0.287 0.000 0.941 104 S CB -0.796 62.593 63.200 0.316 0.000 0.763 104 S HN 0.127 nan 8.310 nan 0.000 0.532 105 Q N 1.381 121.358 119.800 0.294 0.000 2.319 105 Q HA 0.318 4.684 4.340 0.043 0.000 0.202 105 Q C 0.610 176.758 176.000 0.246 0.000 0.896 105 Q CA 0.029 55.979 55.803 0.245 0.000 0.942 105 Q CB 0.118 28.957 28.738 0.169 0.000 1.083 105 Q HN 0.595 nan 8.270 nan 0.000 0.510 106 S N 0.677 116.566 115.700 0.315 0.000 2.568 106 S HA -0.024 4.472 4.470 0.043 0.000 0.282 106 S C 1.174 175.852 174.600 0.131 0.000 1.338 106 S CA -0.044 58.279 58.200 0.205 0.000 1.045 106 S CB 0.826 64.153 63.200 0.211 0.000 0.873 106 S HN 0.247 nan 8.310 nan 0.000 0.516 107 Q N 2.718 122.537 119.800 0.032 0.000 2.439 107 Q HA -0.071 4.295 4.340 0.043 0.000 0.211 107 Q C 1.748 177.695 176.000 -0.087 0.000 0.978 107 Q CA 0.993 56.788 55.803 -0.014 0.000 0.897 107 Q CB -0.264 28.436 28.738 -0.063 0.000 0.956 107 Q HN 0.858 nan 8.270 nan 0.000 0.483 108 I N -0.606 119.821 120.570 -0.238 0.000 2.493 108 I HA -0.208 3.988 4.170 0.043 0.000 0.254 108 I C 0.731 176.644 176.117 -0.340 0.000 1.160 108 I CA 1.088 62.150 61.300 -0.398 0.000 1.445 108 I CB 0.152 37.574 38.000 -0.963 0.000 1.086 108 I HN 0.278 nan 8.210 nan 0.000 0.433 109 W N 1.434 122.786 121.300 0.087 0.000 3.353 109 W HA 0.177 4.863 4.660 0.043 0.000 0.304 109 W C 1.514 178.126 176.519 0.155 0.000 1.273 109 W CA -0.318 57.111 57.345 0.141 0.000 1.773 109 W CB -0.444 29.130 29.460 0.190 0.000 1.095 109 W HN 0.089 nan 8.180 nan 0.000 0.676 110 S N 0.708 116.572 115.700 0.273 0.000 2.569 110 S HA 0.223 4.719 4.470 0.043 0.000 0.274 110 S C 1.426 176.153 174.600 0.211 0.000 1.353 110 S CA 0.035 58.360 58.200 0.208 0.000 1.023 110 S CB 1.509 64.789 63.200 0.133 0.000 0.876 110 S HN 0.219 nan 8.310 nan 0.000 0.540 111 A N 1.242 124.152 122.820 0.150 0.000 2.070 111 A HA -0.048 4.298 4.320 0.043 0.000 0.220 111 A C 1.445 179.083 177.584 0.090 0.000 1.159 111 A CA 1.439 53.543 52.037 0.111 0.000 0.656 111 A CB -1.035 18.009 19.000 0.075 0.000 0.800 111 A HN 0.997 nan 8.150 nan 0.000 0.453 112 D N -3.470 116.999 120.400 0.115 0.000 2.328 112 D HA 0.209 4.876 4.640 0.043 0.000 0.221 112 D C 0.702 177.141 176.300 0.231 0.000 1.072 112 D CA -0.001 54.067 54.000 0.112 0.000 0.850 112 D CB 0.039 40.891 40.800 0.087 0.000 0.922 112 D HN 0.336 nan 8.370 nan 0.000 0.516 113 F N -0.151 119.823 119.950 0.040 0.000 2.017 113 F HA 0.339 4.891 4.527 0.042 0.000 0.245 113 F C 1.250 177.166 175.800 0.193 0.000 1.060 113 F CA 0.163 58.212 58.000 0.082 0.000 1.231 113 F CB 0.321 39.333 39.000 0.020 0.000 1.527 113 F HN -0.205 nan 8.300 nan 0.000 0.636 114 M N 0.431 120.089 119.600 0.096 0.000 2.421 114 M HA 0.384 4.891 4.480 0.043 0.000 0.258 114 M C 0.725 177.230 176.300 0.342 0.000 1.122 114 M CA 0.959 56.332 55.300 0.121 0.000 1.078 114 M CB -0.462 32.080 32.600 -0.096 0.000 1.380 114 M HN 0.313 nan 8.290 nan 0.000 0.499 115 G N 0.140 109.132 108.800 0.320 0.000 2.746 115 G HA2 0.003 3.989 3.960 0.043 0.000 0.685 115 G HA3 0.003 3.989 3.960 0.043 0.000 0.685 115 G C -0.034 175.113 174.900 0.411 0.000 1.350 115 G CA -0.604 44.667 45.100 0.286 0.000 0.837 115 G HN 0.564 nan 8.290 nan 0.000 0.564 116 G N -0.755 108.194 108.800 0.249 0.000 2.574 116 G HA2 0.562 4.548 3.960 0.043 0.000 0.248 116 G HA3 0.562 4.548 3.960 0.043 0.000 0.248 116 G C 0.521 175.343 174.900 -0.130 0.000 1.422 116 G CA 0.228 45.435 45.100 0.178 0.000 1.051 116 G HN 0.998 nan 8.290 nan 0.000 0.560 117 N N -1.148 117.318 118.700 -0.390 0.000 2.354 117 N HA 0.332 5.098 4.740 0.043 0.000 0.246 117 N C 0.790 176.030 175.510 -0.449 0.000 1.285 117 N CA -0.029 52.463 53.050 -0.930 0.000 0.925 117 N CB 0.380 38.366 38.487 -0.834 0.000 1.174 117 N HN 0.495 nan 8.380 nan 0.000 0.478 118 G N 0.226 108.780 108.800 -0.409 0.000 2.569 118 G HA2 0.019 4.005 3.960 0.043 0.000 0.249 118 G HA3 0.019 4.005 3.960 0.043 0.000 0.249 118 G C -0.481 174.387 174.900 -0.054 0.000 1.216 118 G CA -0.401 44.630 45.100 -0.115 0.000 0.845 118 G HN 0.776 nan 8.290 nan 0.000 0.568 119 N N 1.867 120.515 118.700 -0.086 0.000 2.439 119 N HA 0.257 5.023 4.740 0.043 0.000 0.249 119 N C -1.037 174.232 175.510 -0.401 0.000 1.003 119 N CA -1.988 50.961 53.050 -0.168 0.000 0.942 119 N CB 2.037 40.452 38.487 -0.121 0.000 1.115 119 N HN 0.142 nan 8.380 nan 0.000 0.505 120 P HA -0.226 nan 4.420 nan 0.000 0.216 120 P C 1.315 178.234 177.300 -0.634 0.000 1.157 120 P CA 1.411 63.864 63.100 -1.078 0.000 0.880 120 P CB 0.242 31.625 31.700 -0.529 0.000 0.791 121 I N -0.312 120.053 120.570 -0.341 0.000 2.194 121 I HA -0.227 3.969 4.170 0.043 0.000 0.246 121 I C 2.159 178.160 176.117 -0.193 0.000 1.093 121 I CA 1.742 62.914 61.300 -0.214 0.000 1.355 121 I CB -0.743 37.175 38.000 -0.137 0.000 1.046 121 I HN -0.100 nan 8.210 nan 0.000 0.413 122 K N 0.417 120.701 120.400 -0.193 0.000 2.551 122 K HA -0.108 4.238 4.320 0.043 0.000 0.192 122 K C 0.231 176.759 176.600 -0.121 0.000 1.027 122 K CA 0.441 56.652 56.287 -0.126 0.000 1.059 122 K CB -0.085 32.367 32.500 -0.080 0.000 0.831 122 K HN 0.186 nan 8.250 nan 0.000 0.508 123 D N -0.816 119.456 120.400 -0.213 0.000 2.947 123 D HA -0.243 4.423 4.640 0.043 0.000 0.224 123 D C -0.724 175.568 176.300 -0.013 0.000 1.132 123 D CA 0.650 54.569 54.000 -0.135 0.000 0.801 123 D CB -1.553 39.244 40.800 -0.005 0.000 1.097 123 D HN 0.316 nan 8.370 nan 0.000 0.431 124 F N -2.823 117.088 119.950 -0.065 0.000 2.795 124 F HA -0.267 4.287 4.527 0.044 0.000 0.297 124 F C 0.866 176.616 175.800 -0.083 0.000 0.699 124 F CA 0.178 58.121 58.000 -0.095 0.000 1.384 124 F CB -1.141 37.795 39.000 -0.107 0.000 1.672 124 F HN 0.152 nan 8.300 nan 0.000 0.345 125 I N 1.838 122.434 120.570 0.043 0.000 2.618 125 I HA 0.014 4.210 4.170 0.043 0.000 0.284 125 I C 0.941 177.067 176.117 0.016 0.000 1.146 125 I CA 0.089 61.413 61.300 0.040 0.000 1.425 125 I CB 0.489 38.507 38.000 0.030 0.000 1.383 125 I HN -0.246 nan 8.210 nan 0.000 0.562 126 V N 7.755 127.686 119.914 0.029 0.000 2.458 126 V HA -0.047 4.099 4.120 0.043 0.000 0.287 126 V C 1.171 177.287 176.094 0.038 0.000 1.009 126 V CA 0.111 62.424 62.300 0.021 0.000 1.091 126 V CB 0.105 31.960 31.823 0.053 0.000 0.960 126 V HN 0.800 nan 8.190 nan 0.000 0.476 127 D N 2.231 122.641 120.400 0.015 0.000 2.431 127 D HA 0.056 4.722 4.640 0.043 0.000 0.213 127 D C 0.512 176.825 176.300 0.022 0.000 1.130 127 D CA 0.020 54.031 54.000 0.018 0.000 0.834 127 D CB 0.673 41.473 40.800 -0.001 0.000 0.985 127 D HN 0.612 nan 8.370 nan 0.000 0.504 128 T N -2.919 111.654 114.554 0.033 0.000 2.907 128 T HA 0.630 5.006 4.350 0.043 0.000 0.292 128 T C 0.517 175.247 174.700 0.051 0.000 1.043 128 T CA -0.163 61.961 62.100 0.039 0.000 1.003 128 T CB 2.453 71.351 68.868 0.051 0.000 1.084 128 T HN 0.415 nan 8.240 nan 0.000 0.483 129 G N 2.230 111.046 108.800 0.026 0.000 2.756 129 G HA2 -0.039 3.947 3.960 0.043 0.000 0.678 129 G HA3 -0.039 3.947 3.960 0.043 0.000 0.678 129 G C -2.396 172.416 174.900 -0.147 0.000 1.349 129 G CA -0.427 44.666 45.100 -0.012 0.000 0.847 129 G HN 0.666 nan 8.290 nan 0.000 0.548 130 P HA 0.124 nan 4.420 nan 0.000 0.225 130 P C 0.972 177.747 177.300 -0.875 0.000 1.148 130 P CA 1.229 63.903 63.100 -0.710 0.000 0.779 130 P CB -0.070 30.991 31.700 -1.065 0.000 0.780 131 F N -1.851 118.001 119.950 -0.162 0.000 2.668 131 F HA 0.434 4.989 4.527 0.046 0.000 0.301 131 F C 1.222 177.018 175.800 -0.007 0.000 1.106 131 F CA -0.917 56.934 58.000 -0.248 0.000 1.289 131 F CB -0.514 38.037 39.000 -0.747 0.000 1.006 131 F HN -0.219 nan 8.300 nan 0.000 0.535 132 A N 1.111 123.994 122.820 0.106 0.000 2.448 132 A HA 0.580 4.926 4.320 0.043 0.000 0.239 132 A C 0.743 178.423 177.584 0.161 0.000 1.080 132 A CA -0.073 52.034 52.037 0.118 0.000 0.779 132 A CB -0.044 18.991 19.000 0.058 0.000 1.026 132 A HN 0.362 nan 8.150 nan 0.000 0.499 133 A N 0.017 122.919 122.820 0.137 0.000 2.546 133 A HA 0.485 4.831 4.320 0.043 0.000 0.243 133 A C 1.562 179.204 177.584 0.096 0.000 1.063 133 A CA 0.904 53.019 52.037 0.129 0.000 0.757 133 A CB -0.719 18.335 19.000 0.091 0.000 0.991 133 A HN 2.724 nan 8.150 nan 0.000 0.503 134 G N 1.919 110.776 108.800 0.095 0.000 2.259 134 G HA2 -0.206 3.780 3.960 0.043 0.000 0.217 134 G HA3 -0.206 3.780 3.960 0.043 0.000 0.217 134 G C 0.960 175.904 174.900 0.073 0.000 1.001 134 G CA 0.457 45.596 45.100 0.065 0.000 0.627 134 G HN 0.751 nan 8.290 nan 0.000 0.501 135 R N -1.266 119.303 120.500 0.115 0.000 2.446 135 R HA 0.262 4.628 4.340 0.043 0.000 0.254 135 R C -0.114 176.340 176.300 0.257 0.000 0.918 135 R CA 0.120 56.294 56.100 0.122 0.000 1.069 135 R CB 0.947 31.283 30.300 0.061 0.000 1.194 135 R HN 0.381 nan 8.270 nan 0.000 0.534 136 W N 2.409 123.734 121.300 0.043 0.000 3.216 136 W HA 0.148 4.832 4.660 0.041 0.000 0.335 136 W C -1.010 175.552 176.519 0.072 0.000 1.077 136 W CA -0.522 56.870 57.345 0.078 0.000 1.252 136 W CB 1.318 30.889 29.460 0.185 0.000 1.312 136 W HN -0.120 nan 8.180 nan 0.000 0.446 137 T N 2.033 116.425 114.554 -0.271 0.000 2.899 137 T HA 0.577 4.953 4.350 0.043 0.000 0.295 137 T C 0.468 174.964 174.700 -0.340 0.000 1.033 137 T CA 0.260 62.214 62.100 -0.243 0.000 1.084 137 T CB 1.766 70.514 68.868 -0.200 0.000 0.979 137 T HN 0.460 nan 8.240 nan 0.000 0.532 138 T N -0.775 113.718 114.554 -0.101 0.000 2.916 138 T HA 0.715 5.091 4.350 0.043 0.000 0.292 138 T C -0.397 174.311 174.700 0.013 0.000 1.064 138 T CA -1.162 60.933 62.100 -0.007 0.000 1.011 138 T CB 1.126 70.062 68.868 0.113 0.000 1.152 138 T HN 1.002 nan 8.240 nan 0.000 0.510 139 I N -0.992 119.608 120.570 0.049 0.000 2.608 139 I HA 0.681 4.877 4.170 0.043 0.000 0.295 139 I C -0.540 175.619 176.117 0.069 0.000 1.049 139 I CA -1.110 60.219 61.300 0.049 0.000 1.063 139 I CB 1.850 39.873 38.000 0.039 0.000 1.248 139 I HN 0.737 nan 8.210 nan 0.000 0.424 140 D N 3.080 123.514 120.400 0.057 0.000 2.384 140 D HA -0.015 4.651 4.640 0.043 0.000 0.244 140 D C 0.822 177.158 176.300 0.060 0.000 1.251 140 D CA -0.200 53.835 54.000 0.059 0.000 0.961 140 D CB 0.652 41.481 40.800 0.047 0.000 1.116 140 D HN 0.861 nan 8.370 nan 0.000 0.484 141 E N -0.792 119.444 120.200 0.059 0.000 2.273 141 E HA -0.285 4.092 4.350 0.043 0.000 0.198 141 E C 1.396 178.025 176.600 0.048 0.000 1.002 141 E CA 1.115 57.549 56.400 0.056 0.000 0.828 141 E CB 0.047 29.776 29.700 0.048 0.000 0.747 141 E HN 0.518 nan 8.360 nan 0.000 0.491 142 Q N -1.387 118.438 119.800 0.041 0.000 2.425 142 Q HA 0.111 4.477 4.340 0.043 0.000 0.204 142 Q C 1.167 177.187 176.000 0.033 0.000 0.933 142 Q CA 0.441 56.265 55.803 0.035 0.000 0.939 142 Q CB 0.838 29.593 28.738 0.029 0.000 1.044 142 Q HN 0.438 nan 8.270 nan 0.000 0.513 143 G N 1.072 109.895 108.800 0.037 0.000 2.175 143 G HA2 -0.196 3.790 3.960 0.043 0.000 0.244 143 G HA3 -0.196 3.790 3.960 0.043 0.000 0.244 143 G C -0.154 174.759 174.900 0.023 0.000 0.982 143 G CA -0.239 44.880 45.100 0.032 0.000 0.641 143 G HN 0.244 nan 8.290 nan 0.000 0.527 144 N N 1.354 120.069 118.700 0.024 0.000 2.487 144 N HA 0.484 5.250 4.740 0.043 0.000 0.292 144 N C -2.778 172.743 175.510 0.018 0.000 1.108 144 N CA -1.439 51.621 53.050 0.017 0.000 0.956 144 N CB 1.167 39.664 38.487 0.018 0.000 1.176 144 N HN 0.005 nan 8.380 nan 0.000 0.484 145 P HA -0.031 nan 4.420 nan 0.000 0.265 145 P C 0.379 177.691 177.300 0.020 0.000 1.187 145 P CA 0.388 63.492 63.100 0.007 0.000 0.766 145 P CB 0.493 32.192 31.700 -0.000 0.000 0.820 146 S N 1.326 117.042 115.700 0.028 0.000 2.603 146 S HA 0.331 4.827 4.470 0.043 0.000 0.232 146 S C 1.447 176.074 174.600 0.045 0.000 1.016 146 S CA 0.387 58.612 58.200 0.041 0.000 0.976 146 S CB -0.302 62.932 63.200 0.056 0.000 0.921 146 S HN 0.684 nan 8.310 nan 0.000 0.516 147 G N 0.183 109.007 108.800 0.040 0.000 2.195 147 G HA2 0.250 4.236 3.960 0.043 0.000 0.246 147 G HA3 0.250 4.236 3.960 0.043 0.000 0.246 147 G C 0.627 175.567 174.900 0.067 0.000 0.984 147 G CA -0.246 44.881 45.100 0.046 0.000 0.633 147 G HN 1.928 nan 8.290 nan 0.000 0.525 148 G N -1.186 107.670 108.800 0.093 0.000 2.306 148 G HA2 0.428 4.414 3.960 0.043 0.000 0.340 148 G HA3 0.428 4.414 3.960 0.043 0.000 0.340 148 G C -0.576 174.422 174.900 0.162 0.000 1.630 148 G CA -0.220 44.960 45.100 0.135 0.000 0.937 148 G HN 1.072 nan 8.290 nan 0.000 0.693 149 L N 0.903 122.264 121.223 0.230 0.000 2.456 149 L HA 0.465 4.831 4.340 0.043 0.000 0.272 149 L C 0.357 177.312 176.870 0.141 0.000 1.189 149 L CA 0.187 55.161 54.840 0.223 0.000 0.846 149 L CB 0.505 42.731 42.059 0.279 0.000 1.111 149 L HN 0.613 nan 8.230 nan 0.000 0.475 150 K N 4.774 125.243 120.400 0.115 0.000 2.375 150 K HA 0.669 5.015 4.320 0.043 0.000 0.249 150 K C -1.311 175.296 176.600 0.011 0.000 0.942 150 K CA -0.848 55.478 56.287 0.065 0.000 0.806 150 K CB 2.520 35.064 32.500 0.074 0.000 1.227 150 K HN 0.551 nan 8.250 nan 0.000 0.430 151 R N 0.938 121.383 120.500 -0.092 0.000 2.643 151 R HA 0.306 4.672 4.340 0.043 0.000 0.269 151 R C -1.303 174.747 176.300 -0.417 0.000 1.037 151 R CA -0.791 55.156 56.100 -0.254 0.000 0.894 151 R CB 2.102 32.152 30.300 -0.417 0.000 1.238 151 R HN 0.672 nan 8.270 nan 0.000 0.459 152 N N 2.592 120.994 118.700 -0.497 0.000 2.732 152 N HA 0.185 4.951 4.740 0.043 0.000 0.247 152 N C -1.231 173.965 175.510 -0.524 0.000 1.305 152 N CA -0.300 52.397 53.050 -0.588 0.000 0.762 152 N CB 0.551 38.598 38.487 -0.733 0.000 1.361 152 N HN 0.223 nan 8.380 nan 0.000 0.545 153 F N 1.607 121.136 119.950 -0.701 0.000 2.590 153 F HA 0.158 4.711 4.527 0.043 0.000 0.389 153 F C 1.911 177.051 175.800 -1.100 0.000 1.049 153 F CA 0.420 57.677 58.000 -1.240 0.000 1.199 153 F CB -0.276 37.944 39.000 -1.301 0.000 1.058 153 F HN 0.584 nan 8.300 nan 0.000 0.556 154 G N 2.412 110.480 108.800 -1.219 0.000 2.379 154 G HA2 -0.214 3.772 3.960 0.043 0.000 0.297 154 G HA3 -0.214 3.772 3.960 0.043 0.000 0.297 154 G C 1.086 175.833 174.900 -0.255 0.000 1.004 154 G CA 0.489 45.239 45.100 -0.583 0.000 0.921 154 G HN 1.085 nan 8.290 nan 0.000 0.511 155 A N -0.743 121.909 122.820 -0.282 0.000 2.021 155 A HA 0.399 4.745 4.320 0.043 0.000 0.216 155 A C 1.869 179.370 177.584 -0.137 0.000 1.163 155 A CA 1.912 53.823 52.037 -0.210 0.000 0.676 155 A CB -0.270 18.545 19.000 -0.308 0.000 0.818 155 A HN 1.660 nan 8.150 nan 0.000 0.453 156 T N -2.667 111.815 114.554 -0.121 0.000 2.899 156 T HA 0.281 4.657 4.350 0.043 0.000 0.295 156 T C 0.728 175.406 174.700 -0.037 0.000 1.033 156 T CA 0.137 62.194 62.100 -0.072 0.000 1.084 156 T CB 1.416 70.249 68.868 -0.059 0.000 0.979 156 T HN 0.323 nan 8.240 nan 0.000 0.532 157 K N 0.896 121.280 120.400 -0.027 0.000 2.217 157 K HA -0.075 4.271 4.320 0.043 0.000 0.202 157 K C 1.914 178.511 176.600 -0.005 0.000 1.051 157 K CA 1.142 57.422 56.287 -0.012 0.000 0.952 157 K CB 0.017 32.510 32.500 -0.012 0.000 0.736 157 K HN 0.780 nan 8.250 nan 0.000 0.453 158 E N -0.611 119.584 120.200 -0.009 0.000 2.216 158 E HA -0.031 4.345 4.350 0.043 0.000 0.192 158 E C -0.012 176.588 176.600 -0.001 0.000 0.988 158 E CA 0.578 56.973 56.400 -0.008 0.000 0.834 158 E CB 0.456 30.147 29.700 -0.015 0.000 0.772 158 E HN 0.284 nan 8.360 nan 0.000 0.479 159 A N 1.661 124.491 122.820 0.017 0.000 3.317 159 A HA 0.222 4.568 4.320 0.043 0.000 0.307 159 A C -2.091 175.580 177.584 0.145 0.000 1.003 159 A CA -0.906 51.167 52.037 0.060 0.000 0.882 159 A CB 0.385 19.418 19.000 0.055 0.000 1.136 159 A HN -0.055 nan 8.150 nan 0.000 0.488 160 P HA 0.018 nan 4.420 nan 0.000 0.236 160 P C 0.592 178.094 177.300 0.337 0.000 1.177 160 P CA 1.101 64.299 63.100 0.164 0.000 0.773 160 P CB 0.441 32.193 31.700 0.087 0.000 0.878 161 T N -0.783 113.931 114.554 0.267 0.000 2.903 161 T HA 0.490 4.867 4.350 0.043 0.000 0.299 161 T C -0.589 174.018 174.700 -0.155 0.000 1.093 161 T CA -0.829 61.342 62.100 0.117 0.000 1.002 161 T CB 0.829 69.718 68.868 0.034 0.000 1.127 161 T HN -0.229 nan 8.240 nan 0.000 0.488 162 L N 4.506 125.431 121.223 -0.497 0.000 2.453 162 L HA 0.413 4.779 4.340 0.043 0.000 0.261 162 L C -1.613 175.060 176.870 -0.329 0.000 1.179 162 L CA -1.973 52.498 54.840 -0.614 0.000 0.813 162 L CB 0.670 42.277 42.059 -0.754 0.000 1.110 162 L HN 0.559 nan 8.230 nan 0.000 0.466 163 P HA 0.067 nan 4.420 nan 0.000 0.269 163 P C -0.669 176.621 177.300 -0.016 0.000 1.215 163 P CA -0.287 62.714 63.100 -0.166 0.000 0.780 163 P CB 0.591 32.140 31.700 -0.253 0.000 0.898 164 T N -1.553 113.007 114.554 0.009 0.000 2.936 164 T HA 0.380 4.756 4.350 0.043 0.000 0.282 164 T C 1.285 176.012 174.700 0.045 0.000 1.003 164 T CA -0.717 61.395 62.100 0.020 0.000 1.005 164 T CB 1.488 70.356 68.868 -0.000 0.000 1.097 164 T HN 0.196 nan 8.240 nan 0.000 0.532 165 R N 0.381 120.891 120.500 0.016 0.000 2.096 165 R HA -0.128 4.238 4.340 0.043 0.000 0.240 165 R C 1.652 177.968 176.300 0.026 0.000 1.139 165 R CA 2.093 58.197 56.100 0.007 0.000 0.952 165 R CB -0.916 29.380 30.300 -0.007 0.000 0.854 165 R HN 0.753 nan 8.270 nan 0.000 0.436 166 D N 0.296 120.710 120.400 0.025 0.000 2.123 166 D HA -0.162 4.504 4.640 0.043 0.000 0.196 166 D C 1.369 177.696 176.300 0.045 0.000 0.992 166 D CA 1.501 55.520 54.000 0.031 0.000 0.833 166 D CB -0.371 40.442 40.800 0.022 0.000 0.954 166 D HN 0.295 nan 8.370 nan 0.000 0.455 167 D N -0.095 120.332 120.400 0.046 0.000 2.123 167 D HA -0.107 4.559 4.640 0.043 0.000 0.196 167 D C 2.285 178.640 176.300 0.091 0.000 0.992 167 D CA 0.534 54.566 54.000 0.054 0.000 0.833 167 D CB -0.224 40.599 40.800 0.037 0.000 0.954 167 D HN 0.119 nan 8.370 nan 0.000 0.455 168 V N 0.997 120.977 119.914 0.109 0.000 2.270 168 V HA -0.210 3.937 4.120 0.043 0.000 0.245 168 V C 2.543 178.719 176.094 0.136 0.000 1.043 168 V CA 0.990 63.370 62.300 0.132 0.000 1.014 168 V CB -0.423 31.445 31.823 0.074 0.000 0.645 168 V HN 0.102 nan 8.190 nan 0.000 0.447 169 L N 0.703 121.983 121.223 0.095 0.000 2.042 169 L HA -0.168 4.198 4.340 0.043 0.000 0.210 169 L C 2.293 179.237 176.870 0.123 0.000 1.076 169 L CA 1.795 56.692 54.840 0.095 0.000 0.749 169 L CB -1.324 40.770 42.059 0.058 0.000 0.893 169 L HN 0.372 nan 8.230 nan 0.000 0.432 170 N N -0.581 118.185 118.700 0.110 0.000 2.166 170 N HA -0.122 4.644 4.740 0.043 0.000 0.186 170 N C 1.829 177.439 175.510 0.168 0.000 1.019 170 N CA 1.417 54.536 53.050 0.115 0.000 0.856 170 N CB -0.165 38.370 38.487 0.080 0.000 0.993 170 N HN 0.376 nan 8.380 nan 0.000 0.426 171 A N 1.441 124.377 122.820 0.193 0.000 1.902 171 A HA -0.055 4.291 4.320 0.043 0.000 0.217 171 A C 2.320 180.192 177.584 0.481 0.000 1.181 171 A CA 0.888 53.093 52.037 0.280 0.000 0.623 171 A CB -0.757 18.382 19.000 0.232 0.000 0.818 171 A HN 0.222 nan 8.150 nan 0.000 0.443 172 L N -0.903 120.582 121.223 0.437 0.000 2.353 172 L HA -0.163 4.203 4.340 0.043 0.000 0.220 172 L C 2.236 179.382 176.870 0.461 0.000 1.133 172 L CA 1.239 56.372 54.840 0.487 0.000 0.798 172 L CB -0.306 41.932 42.059 0.298 0.000 0.922 172 L HN 0.369 nan 8.230 nan 0.000 0.445 173 K N -0.191 120.412 120.400 0.338 0.000 2.366 173 K HA 0.037 4.383 4.320 0.043 0.000 0.198 173 K C 0.560 177.351 176.600 0.318 0.000 1.044 173 K CA 0.103 56.562 56.287 0.285 0.000 0.973 173 K CB 0.190 32.795 32.500 0.175 0.000 0.767 173 K HN 0.102 nan 8.250 nan 0.000 0.475 174 I N 2.042 122.825 120.570 0.355 0.000 2.775 174 I HA -0.105 4.091 4.170 0.043 0.000 0.290 174 I C 1.276 177.530 176.117 0.229 0.000 1.203 174 I CA 0.963 62.438 61.300 0.293 0.000 1.433 174 I CB 0.707 38.895 38.000 0.314 0.000 1.354 174 I HN 0.092 nan 8.210 nan 0.000 0.579 175 T N 4.398 119.020 114.554 0.114 0.000 3.035 175 T HA 0.018 4.394 4.350 0.043 0.000 0.259 175 T C 0.856 175.641 174.700 0.142 0.000 1.078 175 T CA 0.423 62.508 62.100 -0.026 0.000 1.132 175 T CB 0.116 69.018 68.868 0.056 0.000 0.900 175 T HN 0.458 nan 8.240 nan 0.000 0.480 176 Q N 0.258 120.195 119.800 0.228 0.000 2.241 176 Q HA 0.306 4.672 4.340 0.043 0.000 0.254 176 Q C 0.232 176.412 176.000 0.301 0.000 0.917 176 Q CA -0.457 55.509 55.803 0.272 0.000 0.919 176 Q CB 1.410 30.239 28.738 0.150 0.000 1.237 176 Q HN 0.354 nan 8.270 nan 0.000 0.434 177 Y N 1.929 122.381 120.300 0.254 0.000 2.114 177 Y HA -0.178 4.407 4.550 0.059 0.000 0.284 177 Y C 0.270 176.169 175.900 -0.001 0.000 1.143 177 Y CA 1.867 59.962 58.100 -0.008 0.000 1.135 177 Y CB 0.617 39.152 38.460 0.126 0.000 0.980 177 Y HN 0.600 nan 8.280 nan 0.000 0.499 178 D N -1.861 118.638 120.400 0.164 0.000 2.643 178 D HA 0.318 4.984 4.640 0.043 0.000 0.283 178 D C -1.499 174.898 176.300 0.161 0.000 1.242 178 D CA 0.255 54.324 54.000 0.115 0.000 0.863 178 D CB 1.869 42.857 40.800 0.314 0.000 1.382 178 D HN 0.133 nan 8.370 nan 0.000 0.444 179 T N -1.757 112.704 114.554 -0.155 0.000 2.894 179 T HA 0.676 5.052 4.350 0.043 0.000 0.309 179 T C -2.929 171.009 174.700 -1.271 0.000 1.208 179 T CA -1.520 60.226 62.100 -0.590 0.000 1.016 179 T CB 2.197 70.880 68.868 -0.309 0.000 1.192 179 T HN 0.143 nan 8.240 nan 0.000 0.491 180 P HA 0.228 nan 4.420 nan 0.000 0.270 180 P C -2.093 174.761 177.300 -0.743 0.000 1.223 180 P CA -1.228 60.860 63.100 -1.686 0.000 0.785 180 P CB -0.141 30.979 31.700 -0.966 0.000 0.923 181 P HA 0.018 nan 4.420 nan 0.000 0.253 181 P C -0.694 176.485 177.300 -0.201 0.000 1.508 181 P CA -0.227 62.645 63.100 -0.379 0.000 0.883 181 P CB -0.916 30.699 31.700 -0.142 0.000 1.519 182 W N 0.748 122.032 121.300 -0.028 0.000 6.486 182 W HA -0.224 4.469 4.660 0.056 0.000 0.411 182 W C -0.040 176.454 176.519 -0.042 0.000 1.595 182 W CA 0.661 57.991 57.345 -0.025 0.000 1.075 182 W CB -2.738 26.726 29.460 0.008 0.000 2.798 182 W HN 0.287 nan 8.180 nan 0.000 1.534 183 D N -2.632 117.782 120.400 0.023 0.000 3.009 183 D HA 0.341 5.007 4.640 0.043 0.000 0.318 183 D C 0.974 177.175 176.300 -0.166 0.000 1.273 183 D CA -0.648 53.319 54.000 -0.055 0.000 1.001 183 D CB -0.443 40.315 40.800 -0.070 0.000 1.411 183 D HN -0.020 nan 8.370 nan 0.000 0.577 184 M N -0.194 119.218 119.600 -0.314 0.000 2.267 184 M HA -0.085 4.421 4.480 0.043 0.000 0.263 184 M C 1.558 177.708 176.300 -0.250 0.000 1.063 184 M CA 2.250 57.251 55.300 -0.499 0.000 1.090 184 M CB -0.463 31.681 32.600 -0.760 0.000 1.392 184 M HN 0.659 nan 8.290 nan 0.000 0.422 185 T N -3.181 111.261 114.554 -0.185 0.000 3.129 185 T HA 0.125 4.502 4.350 0.043 0.000 0.251 185 T C 0.723 175.350 174.700 -0.122 0.000 1.117 185 T CA -0.222 61.799 62.100 -0.131 0.000 1.034 185 T CB -0.267 68.529 68.868 -0.121 0.000 0.968 185 T HN 0.077 nan 8.240 nan 0.000 0.526 186 S N 2.703 118.321 115.700 -0.136 0.000 2.563 186 S HA 0.111 4.607 4.470 0.043 0.000 0.294 186 S C 0.099 174.630 174.600 -0.115 0.000 1.279 186 S CA -0.160 57.948 58.200 -0.153 0.000 1.069 186 S CB 0.251 63.359 63.200 -0.152 0.000 0.828 186 S HN 0.441 nan 8.310 nan 0.000 0.497 187 Q N 2.008 121.738 119.800 -0.117 0.000 2.309 187 Q HA 0.375 4.741 4.340 0.043 0.000 0.264 187 Q C 0.239 176.199 176.000 -0.068 0.000 1.008 187 Q CA -0.640 55.115 55.803 -0.079 0.000 0.853 187 Q CB 0.984 29.680 28.738 -0.070 0.000 1.314 187 Q HN 0.747 nan 8.270 nan 0.000 0.448 188 N N -0.522 118.155 118.700 -0.037 0.000 2.741 188 N HA -0.181 4.585 4.740 0.043 0.000 0.250 188 N C -0.906 174.600 175.510 -0.007 0.000 1.115 188 N CA 1.245 54.290 53.050 -0.008 0.000 0.724 188 N CB -0.712 37.773 38.487 -0.002 0.000 1.090 188 N HN 0.479 nan 8.380 nan 0.000 0.558 189 S N -0.883 114.789 115.700 -0.047 0.000 2.451 189 S HA 0.453 4.949 4.470 0.043 0.000 0.301 189 S C 0.865 175.388 174.600 -0.128 0.000 1.116 189 S CA -0.830 57.321 58.200 -0.082 0.000 1.093 189 S CB 0.774 63.896 63.200 -0.130 0.000 1.017 189 S HN 0.246 nan 8.310 nan 0.000 0.482 190 F N 5.821 125.570 119.950 -0.336 0.000 2.102 190 F HA 0.016 4.560 4.527 0.029 0.000 0.298 190 F C 2.408 177.898 175.800 -0.516 0.000 1.105 190 F CA 1.710 59.421 58.000 -0.482 0.000 1.239 190 F CB -0.284 38.115 39.000 -1.002 0.000 0.991 190 F HN 0.688 nan 8.300 nan 0.000 0.474 191 R N 0.978 120.963 120.500 -0.859 0.000 2.080 191 R HA -0.247 4.119 4.340 0.043 0.000 0.236 191 R C 1.989 177.997 176.300 -0.487 0.000 1.137 191 R CA 2.099 57.705 56.100 -0.823 0.000 0.943 191 R CB -1.458 28.341 30.300 -0.836 0.000 0.846 191 R HN 0.370 nan 8.270 nan 0.000 0.431 192 N N 0.312 118.820 118.700 -0.320 0.000 2.244 192 N HA -0.114 4.652 4.740 0.043 0.000 0.183 192 N C 1.772 177.174 175.510 -0.180 0.000 1.016 192 N CA 0.968 53.921 53.050 -0.161 0.000 0.866 192 N CB 0.025 38.462 38.487 -0.082 0.000 0.980 192 N HN 0.239 nan 8.380 nan 0.000 0.430 193 Q N 0.261 119.912 119.800 -0.248 0.000 1.990 193 Q HA -0.089 4.277 4.340 0.043 0.000 0.200 193 Q C 2.053 177.893 176.000 -0.267 0.000 0.980 193 Q CA 0.771 56.452 55.803 -0.205 0.000 0.832 193 Q CB -0.604 28.044 28.738 -0.150 0.000 0.897 193 Q HN 0.431 nan 8.270 nan 0.000 0.427 194 L N 0.912 121.862 121.223 -0.455 0.000 2.083 194 L HA -0.216 4.150 4.340 0.043 0.000 0.209 194 L C 2.333 179.058 176.870 -0.241 0.000 1.083 194 L CA 1.532 56.144 54.840 -0.380 0.000 0.752 194 L CB -0.304 41.332 42.059 -0.705 0.000 0.899 194 L HN 0.365 nan 8.230 nan 0.000 0.433 195 E N -0.485 119.502 120.200 -0.354 0.000 2.110 195 E HA -0.184 4.192 4.350 0.043 0.000 0.193 195 E C 1.200 177.547 176.600 -0.422 0.000 0.988 195 E CA 1.116 57.186 56.400 -0.550 0.000 0.804 195 E CB 0.034 29.224 29.700 -0.849 0.000 0.745 195 E HN 0.652 nan 8.360 nan 0.000 0.458 196 G N -1.117 107.443 108.800 -0.401 0.000 2.148 196 G HA2 -0.193 3.794 3.960 0.043 0.000 0.157 196 G HA3 -0.193 3.794 3.960 0.043 0.000 0.157 196 G C 0.330 174.938 174.900 -0.487 0.000 1.012 196 G CA 0.116 44.968 45.100 -0.414 0.000 0.677 196 G HN 0.252 nan 8.290 nan 0.000 0.506 197 F N 0.412 120.277 119.950 -0.141 0.000 2.664 197 F HA 0.399 4.949 4.527 0.038 0.000 0.296 197 F C 1.399 177.141 175.800 -0.097 0.000 1.125 197 F CA -0.451 57.479 58.000 -0.116 0.000 1.444 197 F CB 0.168 39.090 39.000 -0.129 0.000 1.114 197 F HN 0.087 nan 8.300 nan 0.000 0.576 198 I N 1.742 122.332 120.570 0.033 0.000 2.471 198 I HA 0.036 4.232 4.170 0.043 0.000 0.294 198 I C 0.055 176.165 176.117 -0.011 0.000 1.123 198 I CA -0.399 60.904 61.300 0.005 0.000 1.336 198 I CB -1.421 36.567 38.000 -0.020 0.000 1.430 198 I HN 0.177 nan 8.210 nan 0.000 0.533 199 N N 2.863 121.563 118.700 0.002 0.000 2.780 199 N HA -0.138 4.628 4.740 0.043 0.000 0.248 199 N C 0.599 176.096 175.510 -0.021 0.000 1.102 199 N CA 0.852 53.897 53.050 -0.009 0.000 0.697 199 N CB -1.493 36.985 38.487 -0.015 0.000 1.028 199 N HN 0.911 nan 8.380 nan 0.000 0.554 200 G N 0.579 109.374 108.800 -0.009 0.000 2.568 200 G HA2 0.265 4.251 3.960 0.043 0.000 0.231 200 G HA3 0.265 4.251 3.960 0.043 0.000 0.231 200 G C -1.795 173.078 174.900 -0.044 0.000 1.261 200 G CA -0.466 44.606 45.100 -0.047 0.000 0.855 200 G HN 0.210 nan 8.290 nan 0.000 0.576 201 P HA 0.313 nan 4.420 nan 0.000 0.297 201 P C -0.930 176.277 177.300 -0.154 0.000 1.319 201 P CA -0.364 62.651 63.100 -0.141 0.000 0.810 201 P CB 1.900 33.524 31.700 -0.125 0.000 0.947 202 Q N 1.885 121.565 119.800 -0.200 0.000 2.445 202 Q HA 0.435 4.801 4.340 0.043 0.000 0.281 202 Q C 1.325 177.180 176.000 -0.241 0.000 1.101 202 Q CA -1.122 54.570 55.803 -0.185 0.000 0.833 202 Q CB 1.811 30.470 28.738 -0.132 0.000 1.416 202 Q HN 0.366 nan 8.270 nan 0.000 0.451 203 L N 0.052 121.126 121.223 -0.248 0.000 4.830 203 L HA -0.492 3.874 4.340 0.043 0.000 0.053 203 L C 2.064 178.660 176.870 -0.456 0.000 3.209 203 L CA 2.061 56.708 54.840 -0.321 0.000 1.500 203 L CB -1.406 40.586 42.059 -0.110 0.000 2.957 203 L HN 0.904 nan 8.230 nan 0.000 0.877 204 H N 0.524 119.412 119.070 -0.302 0.000 2.265 204 H HA -0.158 4.430 4.556 0.053 0.000 0.295 204 H C 1.889 177.179 175.328 -0.064 0.000 1.084 204 H CA 2.688 58.648 56.048 -0.147 0.000 1.261 204 H CB -0.284 29.433 29.762 -0.076 0.000 1.360 204 H HN 0.536 nan 8.280 nan 0.000 0.487 205 N N 0.094 118.589 118.700 -0.341 0.000 2.205 205 N HA -0.155 4.612 4.740 0.043 0.000 0.186 205 N C 2.329 177.684 175.510 -0.258 0.000 1.015 205 N CA 0.640 53.480 53.050 -0.349 0.000 0.862 205 N CB -0.076 38.148 38.487 -0.438 0.000 0.986 205 N HN 0.355 nan 8.380 nan 0.000 0.429 206 R N 1.102 121.421 120.500 -0.301 0.000 2.092 206 R HA -0.063 4.303 4.340 0.043 0.000 0.231 206 R C 1.879 178.012 176.300 -0.279 0.000 1.119 206 R CA 0.873 56.821 56.100 -0.254 0.000 0.970 206 R CB -0.080 30.052 30.300 -0.279 0.000 0.864 206 R HN 0.029 nan 8.270 nan 0.000 0.440 207 V N 0.651 120.231 119.914 -0.557 0.000 2.343 207 V HA -0.252 3.894 4.120 0.043 0.000 0.247 207 V C 2.253 178.158 176.094 -0.316 0.000 1.051 207 V CA 1.788 63.673 62.300 -0.690 0.000 1.036 207 V CB -0.742 30.126 31.823 -1.592 0.000 0.654 207 V HN 0.449 nan 8.190 nan 0.000 0.451 208 H N 0.470 119.365 119.070 -0.290 0.000 2.290 208 H HA -0.098 4.482 4.556 0.040 0.000 0.298 208 H C 2.634 177.962 175.328 0.000 0.000 1.087 208 H CA 1.761 57.764 56.048 -0.076 0.000 1.291 208 H CB -0.130 29.575 29.762 -0.095 0.000 1.369 208 H HN 0.297 nan 8.280 nan 0.000 0.492 209 R N -0.175 120.380 120.500 0.091 0.000 2.105 209 R HA -0.183 4.183 4.340 0.043 0.000 0.239 209 R C 2.323 178.674 176.300 0.085 0.000 1.135 209 R CA 1.028 57.161 56.100 0.055 0.000 0.967 209 R CB -0.922 29.381 30.300 0.004 0.000 0.861 209 R HN 0.430 nan 8.270 nan 0.000 0.442 210 W N 1.174 122.433 121.300 -0.069 0.000 2.379 210 W HA -0.176 4.509 4.660 0.043 0.000 0.307 210 W C 1.996 178.555 176.519 0.066 0.000 1.200 210 W CA 1.155 58.480 57.345 -0.034 0.000 1.297 210 W CB -0.222 29.185 29.460 -0.088 0.000 1.140 210 W HN -0.235 nan 8.180 nan 0.000 0.507 211 V N 1.229 121.344 119.914 0.335 0.000 2.343 211 V HA -0.029 4.117 4.120 0.043 0.000 0.247 211 V C 1.699 177.839 176.094 0.077 0.000 1.051 211 V CA 1.746 64.227 62.300 0.302 0.000 1.036 211 V CB -1.712 30.362 31.823 0.418 0.000 0.654 211 V HN 0.551 nan 8.190 nan 0.000 0.451 212 G N -1.199 107.628 108.800 0.045 0.000 2.698 212 G HA2 0.260 4.246 3.960 0.043 0.000 0.233 212 G HA3 0.260 4.246 3.960 0.043 0.000 0.233 212 G C 0.578 175.484 174.900 0.010 0.000 1.352 212 G CA -0.344 44.734 45.100 -0.037 0.000 0.879 212 G HN 1.755 nan 8.290 nan 0.000 0.567 213 G N -1.775 107.002 108.800 -0.038 0.000 2.574 213 G HA2 -0.100 3.887 3.960 0.043 0.000 0.282 213 G HA3 -0.100 3.887 3.960 0.043 0.000 0.282 213 G C 0.918 175.867 174.900 0.082 0.000 1.257 213 G CA 1.465 46.575 45.100 0.017 0.000 0.956 213 G HN 1.749 nan 8.290 nan 0.000 0.560 214 Q N -0.895 118.980 119.800 0.124 0.000 2.234 214 Q HA 0.112 4.478 4.340 0.043 0.000 0.206 214 Q C 2.889 179.014 176.000 0.208 0.000 0.980 214 Q CA 1.946 57.844 55.803 0.158 0.000 0.869 214 Q CB -0.127 28.721 28.738 0.184 0.000 0.912 214 Q HN 0.506 nan 8.270 nan 0.000 0.436 215 M N -0.964 118.786 119.600 0.250 0.000 2.374 215 M HA -0.029 4.477 4.480 0.043 0.000 0.264 215 M C 1.777 178.283 176.300 0.344 0.000 1.067 215 M CA 1.211 56.734 55.300 0.371 0.000 1.103 215 M CB -0.754 32.066 32.600 0.366 0.000 1.402 215 M HN 0.358 nan 8.290 nan 0.000 0.444 216 G N -0.053 108.863 108.800 0.193 0.000 2.650 216 G HA2 0.164 4.150 3.960 0.043 0.000 0.214 216 G HA3 0.164 4.150 3.960 0.043 0.000 0.214 216 G C 0.514 175.458 174.900 0.073 0.000 1.136 216 G CA 0.495 45.668 45.100 0.121 0.000 0.789 216 G HN 0.398 nan 8.290 nan 0.000 0.536 217 V N -2.824 117.143 119.914 0.088 0.000 2.735 217 V HA 0.531 4.677 4.120 0.043 0.000 0.310 217 V C 1.193 177.333 176.094 0.076 0.000 1.061 217 V CA -0.858 61.472 62.300 0.051 0.000 0.913 217 V CB 1.542 33.393 31.823 0.048 0.000 1.005 217 V HN -0.110 nan 8.190 nan 0.000 0.428 218 V N 3.134 123.060 119.914 0.021 0.000 2.250 218 V HA -0.110 4.036 4.120 0.043 0.000 0.250 218 V C 0.112 176.304 176.094 0.164 0.000 1.060 218 V CA 3.092 65.421 62.300 0.049 0.000 1.030 218 V CB -1.474 30.242 31.823 -0.178 0.000 0.643 218 V HN 0.958 nan 8.190 nan 0.000 0.445 219 P HA -0.114 nan 4.420 nan 0.000 0.225 219 P C 1.200 178.591 177.300 0.152 0.000 1.148 219 P CA 2.185 65.347 63.100 0.105 0.000 0.779 219 P CB -0.151 31.584 31.700 0.058 0.000 0.780 220 T N -5.662 108.984 114.554 0.154 0.000 2.975 220 T HA 0.450 4.826 4.350 0.043 0.000 0.261 220 T C 1.894 176.688 174.700 0.157 0.000 0.984 220 T CA 0.472 62.661 62.100 0.149 0.000 0.911 220 T CB -0.546 68.400 68.868 0.130 0.000 1.127 220 T HN -0.050 nan 8.240 nan 0.000 0.514 221 A N 3.105 126.032 122.820 0.178 0.000 1.971 221 A HA -0.031 4.315 4.320 0.043 0.000 0.222 221 A C -0.003 177.652 177.584 0.119 0.000 1.182 221 A CA 1.747 53.926 52.037 0.237 0.000 0.649 221 A CB -1.775 17.465 19.000 0.401 0.000 0.818 221 A HN 0.491 nan 8.150 nan 0.000 0.458 222 P HA -0.083 nan 4.420 nan 0.000 0.228 222 P C 1.013 178.436 177.300 0.204 0.000 1.151 222 P CA 0.780 63.622 63.100 -0.430 0.000 0.770 222 P CB -0.170 31.165 31.700 -0.609 0.000 0.786 223 N N -0.480 118.383 118.700 0.272 0.000 2.348 223 N HA -0.122 4.645 4.740 0.043 0.000 0.185 223 N C 0.444 176.278 175.510 0.541 0.000 1.019 223 N CA 1.141 54.456 53.050 0.442 0.000 0.880 223 N CB -0.377 38.301 38.487 0.318 0.000 0.965 223 N HN 0.200 nan 8.380 nan 0.000 0.437 224 D N 0.052 120.689 120.400 0.395 0.000 2.317 224 D HA 0.174 4.841 4.640 0.043 0.000 0.234 224 D C -1.814 174.656 176.300 0.284 0.000 1.112 224 D CA -2.247 51.919 54.000 0.276 0.000 0.840 224 D CB 1.802 42.776 40.800 0.291 0.000 1.078 224 D HN -0.075 nan 8.370 nan 0.000 0.486 225 P HA -0.171 nan 4.420 nan 0.000 0.218 225 P C 1.533 178.995 177.300 0.270 0.000 1.146 225 P CA 0.890 64.023 63.100 0.055 0.000 0.813 225 P CB 0.150 31.375 31.700 -0.792 0.000 0.778 226 V N -3.820 116.187 119.914 0.155 0.000 2.867 226 V HA -0.242 3.904 4.120 0.043 0.000 0.260 226 V C 1.996 178.315 176.094 0.374 0.000 1.099 226 V CA 1.317 63.732 62.300 0.193 0.000 1.122 226 V CB -2.015 29.894 31.823 0.143 0.000 0.708 226 V HN -0.016 nan 8.190 nan 0.000 0.490 227 F N 1.813 121.918 119.950 0.258 0.000 2.120 227 F HA -0.145 4.403 4.527 0.035 0.000 0.300 227 F C 1.851 177.741 175.800 0.150 0.000 1.095 227 F CA 2.030 60.148 58.000 0.197 0.000 1.249 227 F CB -0.482 38.505 39.000 -0.021 0.000 0.995 227 F HN 0.222 nan 8.300 nan 0.000 0.480 228 F N -0.488 119.770 119.950 0.514 0.000 2.259 228 F HA -0.119 4.431 4.527 0.038 0.000 0.298 228 F C 1.938 177.932 175.800 0.323 0.000 1.088 228 F CA 0.509 58.735 58.000 0.378 0.000 1.358 228 F CB -0.797 38.311 39.000 0.180 0.000 1.040 228 F HN -0.039 nan 8.300 nan 0.000 0.505 229 L N -0.675 120.823 121.223 0.458 0.000 2.109 229 L HA -0.175 4.191 4.340 0.043 0.000 0.207 229 L C 2.416 179.573 176.870 0.478 0.000 1.086 229 L CA 1.621 56.692 54.840 0.386 0.000 0.760 229 L CB -1.518 40.706 42.059 0.274 0.000 0.910 229 L HN 0.274 nan 8.230 nan 0.000 0.437 230 H N -1.185 118.100 119.070 0.357 0.000 2.270 230 H HA -0.181 4.406 4.556 0.051 0.000 0.299 230 H C 2.039 177.439 175.328 0.120 0.000 1.077 230 H CA 1.652 57.881 56.048 0.301 0.000 1.294 230 H CB 0.103 29.879 29.762 0.023 0.000 1.371 230 H HN 0.345 nan 8.280 nan 0.000 0.491 231 H N -0.149 118.853 119.070 -0.114 0.000 2.518 231 H HA -0.044 4.537 4.556 0.041 0.000 0.289 231 H C 2.135 177.512 175.328 0.083 0.000 1.051 231 H CA 0.829 56.773 56.048 -0.173 0.000 1.280 231 H CB 0.048 29.656 29.762 -0.258 0.000 1.380 231 H HN 0.533 nan 8.280 nan 0.000 0.566 232 A N 0.832 123.819 122.820 0.279 0.000 1.929 232 A HA -0.156 4.190 4.320 0.043 0.000 0.216 232 A C 2.333 180.002 177.584 0.141 0.000 1.176 232 A CA 1.411 53.643 52.037 0.325 0.000 0.628 232 A CB -0.277 18.970 19.000 0.412 0.000 0.816 232 A HN 0.333 nan 8.150 nan 0.000 0.444 233 N N -0.150 118.602 118.700 0.085 0.000 2.216 233 N HA -0.098 4.668 4.740 0.043 0.000 0.183 233 N C 1.440 176.837 175.510 -0.189 0.000 1.017 233 N CA 1.501 54.435 53.050 -0.194 0.000 0.861 233 N CB -0.189 38.107 38.487 -0.317 0.000 0.986 233 N HN 0.126 nan 8.380 nan 0.000 0.428 234 V N 0.381 120.298 119.914 0.005 0.000 2.343 234 V HA -0.189 3.957 4.120 0.043 0.000 0.247 234 V C 1.855 178.014 176.094 0.109 0.000 1.051 234 V CA 2.078 64.416 62.300 0.062 0.000 1.036 234 V CB -0.669 31.099 31.823 -0.092 0.000 0.654 234 V HN 0.395 nan 8.190 nan 0.000 0.451 235 D N -0.151 120.329 120.400 0.134 0.000 2.117 235 D HA -0.210 4.456 4.640 0.043 0.000 0.197 235 D C 2.362 178.719 176.300 0.095 0.000 0.987 235 D CA 1.370 55.548 54.000 0.298 0.000 0.829 235 D CB -0.156 40.880 40.800 0.394 0.000 0.961 235 D HN 0.267 nan 8.370 nan 0.000 0.460 236 R N 0.086 120.336 120.500 -0.416 0.000 2.081 236 R HA -0.114 4.252 4.340 0.043 0.000 0.235 236 R C 2.074 178.165 176.300 -0.349 0.000 1.131 236 R CA 1.131 56.651 56.100 -0.966 0.000 0.960 236 R CB -0.215 29.131 30.300 -1.590 0.000 0.856 236 R HN 0.217 nan 8.270 nan 0.000 0.436 237 I N 0.046 120.525 120.570 -0.151 0.000 2.264 237 I HA -0.279 3.917 4.170 0.043 0.000 0.248 237 I C 2.185 178.542 176.117 0.399 0.000 1.111 237 I CA 0.976 62.327 61.300 0.085 0.000 1.382 237 I CB -1.421 36.660 38.000 0.135 0.000 1.060 237 I HN 0.432 nan 8.210 nan 0.000 0.418 238 W N 2.322 123.786 121.300 0.274 0.000 2.381 238 W HA -0.097 4.484 4.660 -0.132 0.000 0.301 238 W C 2.609 179.353 176.519 0.375 0.000 1.205 238 W CA 1.800 59.428 57.345 0.471 0.000 1.285 238 W CB -0.594 29.122 29.460 0.426 0.000 1.133 238 W HN 0.128 nan 8.180 nan 0.000 0.521 239 A N -0.020 122.883 122.820 0.139 0.000 1.940 239 A HA -0.159 4.187 4.320 0.043 0.000 0.219 239 A C 2.131 179.757 177.584 0.070 0.000 1.176 239 A CA 2.385 54.433 52.037 0.019 0.000 0.631 239 A CB -1.078 17.948 19.000 0.042 0.000 0.814 239 A HN 0.150 nan 8.150 nan 0.000 0.446 240 V N -2.276 117.687 119.914 0.082 0.000 2.307 240 V HA -0.245 3.901 4.120 0.043 0.000 0.245 240 V C 2.162 178.311 176.094 0.092 0.000 1.045 240 V CA 1.804 64.138 62.300 0.056 0.000 1.024 240 V CB -0.966 30.876 31.823 0.031 0.000 0.651 240 V HN 0.868 nan 8.190 nan 0.000 0.449 241 W N 0.815 122.106 121.300 -0.014 0.000 2.342 241 W HA -0.243 4.439 4.660 0.036 0.000 0.297 241 W C 2.519 179.040 176.519 0.003 0.000 1.213 241 W CA 2.046 59.331 57.345 -0.101 0.000 1.251 241 W CB -0.168 28.939 29.460 -0.587 0.000 1.136 241 W HN 0.256 nan 8.180 nan 0.000 0.526 242 Q N -0.567 119.371 119.800 0.230 0.000 2.170 242 Q HA -0.224 4.142 4.340 0.043 0.000 0.203 242 Q C 2.002 177.940 176.000 -0.103 0.000 0.976 242 Q CA 1.489 57.336 55.803 0.073 0.000 0.858 242 Q CB -0.306 28.442 28.738 0.017 0.000 0.907 242 Q HN 0.322 nan 8.270 nan 0.000 0.433 243 I N 0.218 120.729 120.570 -0.098 0.000 2.406 243 I HA -0.160 4.036 4.170 0.043 0.000 0.249 243 I C 2.159 178.147 176.117 -0.215 0.000 1.122 243 I CA 0.998 62.223 61.300 -0.126 0.000 1.431 243 I CB -0.703 37.250 38.000 -0.078 0.000 1.087 243 I HN 0.218 nan 8.210 nan 0.000 0.424 244 I N 0.235 120.628 120.570 -0.294 0.000 2.286 244 I HA -0.249 3.947 4.170 0.043 0.000 0.248 244 I C 0.745 176.421 176.117 -0.734 0.000 1.115 244 I CA 1.283 62.294 61.300 -0.481 0.000 1.392 244 I CB -0.241 37.439 38.000 -0.534 0.000 1.065 244 I HN 0.222 nan 8.210 nan 0.000 0.418 245 H N 0.422 119.162 119.070 -0.551 0.000 2.418 245 H HA 0.274 4.855 4.556 0.042 0.000 0.238 245 H C 0.784 175.879 175.328 -0.389 0.000 1.403 245 H CA -0.235 55.482 56.048 -0.551 0.000 1.419 245 H CB 0.569 29.748 29.762 -0.972 0.000 1.463 245 H HN 0.173 nan 8.280 nan 0.000 0.515 246 R N 1.246 121.635 120.500 -0.185 0.000 2.127 246 R HA -0.091 4.275 4.340 0.043 0.000 0.238 246 R C 0.475 176.732 176.300 -0.072 0.000 1.134 246 R CA 0.968 56.997 56.100 -0.117 0.000 0.975 246 R CB 0.319 30.554 30.300 -0.108 0.000 0.865 246 R HN 0.268 nan 8.270 nan 0.000 0.447 247 N N 0.325 118.989 118.700 -0.062 0.000 2.268 247 N HA 0.012 4.778 4.740 0.043 0.000 0.204 247 N C -0.626 174.884 175.510 0.001 0.000 1.124 247 N CA 0.355 53.389 53.050 -0.026 0.000 0.838 247 N CB 0.661 39.136 38.487 -0.020 0.000 0.994 247 N HN 0.131 nan 8.380 nan 0.000 0.489 248 Q N 0.326 120.124 119.800 -0.004 0.000 2.282 248 Q HA 0.338 4.704 4.340 0.043 0.000 0.260 248 Q C -0.400 175.701 176.000 0.169 0.000 0.964 248 Q CA -0.261 55.588 55.803 0.077 0.000 0.880 248 Q CB 2.099 30.854 28.738 0.027 0.000 1.286 248 Q HN 0.094 nan 8.270 nan 0.000 0.445 249 N N 0.516 119.326 118.700 0.183 0.000 2.545 249 N HA 0.249 5.015 4.740 0.043 0.000 0.289 249 N C -1.129 174.482 175.510 0.169 0.000 1.279 249 N CA -0.527 52.617 53.050 0.156 0.000 0.824 249 N CB 1.234 39.709 38.487 -0.020 0.000 1.395 249 N HN 0.453 nan 8.380 nan 0.000 0.526 250 Y N 1.138 121.390 120.300 -0.079 0.000 2.757 250 Y HA -0.006 4.654 4.550 0.183 0.000 0.344 250 Y C -0.182 175.625 175.900 -0.155 0.000 1.263 250 Y CA 0.946 58.862 58.100 -0.306 0.000 1.493 250 Y CB 0.400 38.794 38.460 -0.109 0.000 1.342 250 Y HN 0.315 nan 8.280 nan 0.000 0.627 251 Q N 6.546 125.814 119.800 -0.887 0.000 2.340 251 Q HA 0.383 4.749 4.340 0.043 0.000 0.276 251 Q C -2.758 172.684 176.000 -0.930 0.000 1.048 251 Q CA -2.200 53.299 55.803 -0.508 0.000 0.832 251 Q CB 2.919 31.723 28.738 0.109 0.000 1.373 251 Q HN 0.418 nan 8.270 nan 0.000 0.409 252 P HA 0.289 nan 4.420 nan 0.000 0.283 252 P C -0.098 177.067 177.300 -0.224 0.000 1.278 252 P CA -0.439 62.191 63.100 -0.782 0.000 0.834 252 P CB 1.146 32.076 31.700 -1.283 0.000 1.150 253 M N -0.662 118.894 119.600 -0.072 0.000 2.516 253 M HA 0.152 4.658 4.480 0.043 0.000 0.259 253 M C 0.441 176.810 176.300 0.115 0.000 1.146 253 M CA 1.240 56.609 55.300 0.114 0.000 1.122 253 M CB -0.286 32.326 32.600 0.020 0.000 1.341 253 M HN 0.370 nan 8.290 nan 0.000 0.478 254 K N -0.634 119.782 120.400 0.027 0.000 2.607 254 K HA 0.333 4.679 4.320 0.043 0.000 0.287 254 K C -0.506 176.106 176.600 0.021 0.000 0.996 254 K CA -0.796 55.520 56.287 0.048 0.000 0.876 254 K CB 0.970 33.514 32.500 0.073 0.000 1.496 254 K HN -0.167 nan 8.250 nan 0.000 0.415 255 N N -1.136 117.595 118.700 0.051 0.000 2.815 255 N HA -0.174 4.592 4.740 0.043 0.000 0.247 255 N C -0.139 175.405 175.510 0.056 0.000 1.030 255 N CA 1.499 54.589 53.050 0.066 0.000 0.881 255 N CB -0.746 37.795 38.487 0.091 0.000 1.134 255 N HN 0.774 nan 8.380 nan 0.000 0.582 256 G N -0.290 108.484 108.800 -0.043 0.000 2.476 256 G HA2 0.538 4.525 3.960 0.043 0.000 0.286 256 G HA3 0.538 4.525 3.960 0.043 0.000 0.286 256 G C -2.430 172.481 174.900 0.018 0.000 1.177 256 G CA -0.986 44.043 45.100 -0.118 0.000 0.870 256 G HN -0.076 nan 8.290 nan 0.000 0.528 257 P HA -0.006 nan 4.420 nan 0.000 0.262 257 P C -0.012 177.381 177.300 0.154 0.000 1.182 257 P CA -0.158 63.012 63.100 0.117 0.000 0.761 257 P CB 0.240 32.006 31.700 0.110 0.000 0.795 258 F N 3.286 123.265 119.950 0.050 0.000 2.604 258 F HA 0.167 4.734 4.527 0.066 0.000 0.390 258 F C 1.642 177.508 175.800 0.110 0.000 1.053 258 F CA 2.154 60.196 58.000 0.071 0.000 1.256 258 F CB -0.361 38.681 39.000 0.070 0.000 0.996 258 F HN 0.691 nan 8.300 nan 0.000 0.564 259 G N 3.927 112.412 108.800 -0.525 0.000 2.213 259 G HA2 -0.253 3.733 3.960 0.043 0.000 0.236 259 G HA3 -0.253 3.733 3.960 0.043 0.000 0.236 259 G C 0.758 175.615 174.900 -0.071 0.000 0.991 259 G CA 0.317 45.218 45.100 -0.332 0.000 0.629 259 G HN 0.574 nan 8.290 nan 0.000 0.517 260 Q N 0.071 119.865 119.800 -0.010 0.000 2.246 260 Q HA 0.197 4.563 4.340 0.043 0.000 0.222 260 Q C 0.701 176.770 176.000 0.114 0.000 0.851 260 Q CA 0.043 55.894 55.803 0.080 0.000 0.945 260 Q CB 0.406 29.179 28.738 0.058 0.000 1.122 260 Q HN 0.685 nan 8.270 nan 0.000 0.508 261 N N 0.239 118.973 118.700 0.057 0.000 2.483 261 N HA 0.071 4.837 4.740 0.043 0.000 0.269 261 N C 0.317 175.943 175.510 0.194 0.000 1.209 261 N CA -0.336 52.787 53.050 0.122 0.000 0.969 261 N CB 0.600 39.138 38.487 0.084 0.000 1.173 261 N HN -0.094 nan 8.380 nan 0.000 0.475 262 F N 1.152 121.187 119.950 0.142 0.000 2.202 262 F HA -0.054 4.508 4.527 0.058 0.000 0.301 262 F C 1.081 176.847 175.800 -0.055 0.000 1.082 262 F CA 1.503 59.545 58.000 0.069 0.000 1.313 262 F CB 0.227 39.321 39.000 0.157 0.000 1.024 262 F HN 0.409 nan 8.300 nan 0.000 0.495 263 R N 0.080 120.506 120.500 -0.124 0.000 2.629 263 R HA 0.142 4.508 4.340 0.043 0.000 0.386 263 R C -0.748 175.485 176.300 -0.112 0.000 1.071 263 R CA -0.333 55.639 56.100 -0.214 0.000 1.104 263 R CB 0.137 30.376 30.300 -0.101 0.000 1.370 263 R HN 0.107 nan 8.270 nan 0.000 0.574 264 D N 1.491 121.819 120.400 -0.121 0.000 2.253 264 D HA 0.222 4.888 4.640 0.043 0.000 0.249 264 D C -2.403 173.772 176.300 -0.207 0.000 1.049 264 D CA -1.986 51.901 54.000 -0.188 0.000 0.929 264 D CB 1.220 41.800 40.800 -0.367 0.000 1.176 264 D HN -0.166 nan 8.370 nan 0.000 0.437 265 P HA 0.213 nan 4.420 nan 0.000 0.275 265 P C -0.431 176.797 177.300 -0.121 0.000 1.228 265 P CA -0.114 62.917 63.100 -0.115 0.000 0.786 265 P CB 0.574 32.248 31.700 -0.043 0.000 0.927 266 M N 2.744 122.336 119.600 -0.013 0.000 2.055 266 M HA 0.229 4.735 4.480 0.043 0.000 0.346 266 M C -0.299 175.994 176.300 -0.013 0.000 1.074 266 M CA -0.807 54.535 55.300 0.070 0.000 1.009 266 M CB 0.333 33.067 32.600 0.223 0.000 1.423 266 M HN 0.345 nan 8.290 nan 0.000 0.410 267 Y N 7.071 127.226 120.300 -0.241 0.000 2.903 267 Y HA -0.019 4.556 4.550 0.042 0.000 0.338 267 Y C -1.458 174.122 175.900 -0.534 0.000 1.265 267 Y CA -0.229 57.564 58.100 -0.512 0.000 1.532 267 Y CB 0.639 38.491 38.460 -1.013 0.000 1.293 267 Y HN 0.476 nan 8.280 nan 0.000 0.609 268 P HA -0.025 nan 4.420 nan 0.000 0.253 268 P C -0.486 176.139 177.300 -1.125 0.000 1.260 268 P CA 0.627 62.553 63.100 -1.956 0.000 0.800 268 P CB 0.106 30.794 31.700 -1.687 0.000 1.162 269 W N 0.109 121.099 121.300 -0.518 0.000 2.848 269 W HA 0.341 5.018 4.660 0.028 0.000 0.396 269 W C 1.109 177.493 176.519 -0.225 0.000 1.553 269 W CA -0.662 56.455 57.345 -0.381 0.000 1.488 269 W CB -0.446 28.733 29.460 -0.468 0.000 1.732 269 W HN -0.158 nan 8.180 nan 0.000 0.681 270 N N -0.710 118.051 118.700 0.101 0.000 2.220 270 N HA -0.060 4.706 4.740 0.043 0.000 0.195 270 N C 0.562 176.070 175.510 -0.003 0.000 1.123 270 N CA 0.048 53.118 53.050 0.033 0.000 0.874 270 N CB 0.650 39.152 38.487 0.026 0.000 0.995 270 N HN 0.185 nan 8.380 nan 0.000 0.498 271 T N 0.987 115.534 114.554 -0.011 0.000 2.930 271 T HA 0.093 4.469 4.350 0.043 0.000 0.306 271 T C 0.456 175.106 174.700 -0.083 0.000 1.045 271 T CA -0.148 61.899 62.100 -0.087 0.000 1.134 271 T CB 0.747 69.498 68.868 -0.194 0.000 0.961 271 T HN 0.142 nan 8.240 nan 0.000 0.545 272 T N 2.470 116.941 114.554 -0.139 0.000 2.950 272 T HA 0.536 4.912 4.350 0.043 0.000 0.288 272 T C -2.048 172.505 174.700 -0.244 0.000 1.035 272 T CA -1.973 60.012 62.100 -0.192 0.000 1.028 272 T CB 1.394 70.108 68.868 -0.256 0.000 1.109 272 T HN 0.308 nan 8.240 nan 0.000 0.514 273 P HA -0.085 nan 4.420 nan 0.000 0.216 273 P C 1.444 178.515 177.300 -0.382 0.000 1.150 273 P CA 0.986 63.846 63.100 -0.399 0.000 0.837 273 P CB 0.123 31.314 31.700 -0.847 0.000 0.786 274 E N -0.100 119.688 120.200 -0.687 0.000 2.058 274 E HA -0.244 4.132 4.350 0.043 0.000 0.194 274 E C 1.328 177.765 176.600 -0.272 0.000 0.997 274 E CA 1.347 57.329 56.400 -0.697 0.000 0.801 274 E CB -0.450 28.596 29.700 -1.089 0.000 0.746 274 E HN 0.170 nan 8.360 nan 0.000 0.450 275 D N -0.038 120.212 120.400 -0.249 0.000 2.271 275 D HA -0.144 4.522 4.640 0.043 0.000 0.207 275 D C 1.560 177.800 176.300 -0.100 0.000 0.983 275 D CA 1.471 55.379 54.000 -0.153 0.000 0.878 275 D CB 0.229 40.938 40.800 -0.151 0.000 0.920 275 D HN 0.295 nan 8.370 nan 0.000 0.479 276 V N -3.123 116.748 119.914 -0.072 0.000 3.159 276 V HA 0.198 4.344 4.120 0.043 0.000 0.333 276 V C 1.560 177.664 176.094 0.017 0.000 1.424 276 V CA -0.269 62.027 62.300 -0.007 0.000 1.125 276 V CB 0.469 32.321 31.823 0.048 0.000 1.075 276 V HN -0.159 nan 8.190 nan 0.000 0.482 277 M N 1.829 121.433 119.600 0.008 0.000 2.229 277 M HA 0.108 4.614 4.480 0.043 0.000 0.264 277 M C 0.947 177.175 176.300 -0.119 0.000 1.063 277 M CA 1.272 56.583 55.300 0.018 0.000 1.114 277 M CB -1.018 31.663 32.600 0.135 0.000 1.387 277 M HN 0.701 nan 8.290 nan 0.000 0.420 278 N N 0.409 119.029 118.700 -0.133 0.000 2.511 278 N HA 0.093 4.859 4.740 0.043 0.000 0.249 278 N C 0.638 175.969 175.510 -0.299 0.000 0.971 278 N CA -0.118 52.787 53.050 -0.242 0.000 0.938 278 N CB 0.477 38.839 38.487 -0.209 0.000 1.131 278 N HN 0.222 nan 8.380 nan 0.000 0.505 279 H N 2.676 121.559 119.070 -0.312 0.000 2.422 279 H HA -0.054 4.520 4.556 0.031 0.000 0.298 279 H C 1.713 176.621 175.328 -0.700 0.000 1.098 279 H CA 1.589 57.321 56.048 -0.528 0.000 1.315 279 H CB 0.092 29.542 29.762 -0.520 0.000 1.382 279 H HN 0.536 nan 8.280 nan 0.000 0.523 280 R N 0.596 120.627 120.500 -0.780 0.000 2.115 280 R HA -0.026 4.341 4.340 0.043 0.000 0.226 280 R C 1.609 177.721 176.300 -0.315 0.000 1.100 280 R CA 0.996 56.785 56.100 -0.518 0.000 0.980 280 R CB 0.045 29.994 30.300 -0.585 0.000 0.875 280 R HN 0.237 nan 8.270 nan 0.000 0.445 281 K N 0.211 120.448 120.400 -0.271 0.000 2.439 281 K HA 0.029 4.375 4.320 0.043 0.000 0.197 281 K C 1.440 177.973 176.600 -0.111 0.000 1.041 281 K CA 0.551 56.741 56.287 -0.162 0.000 0.970 281 K CB 0.190 32.609 32.500 -0.135 0.000 0.773 281 K HN 0.213 nan 8.250 nan 0.000 0.479 282 L N -1.258 119.883 121.223 -0.136 0.000 2.554 282 L HA 0.146 4.512 4.340 0.043 0.000 0.226 282 L C 1.096 178.001 176.870 0.059 0.000 1.137 282 L CA 0.467 55.294 54.840 -0.022 0.000 0.863 282 L CB 0.010 42.101 42.059 0.053 0.000 0.985 282 L HN 0.392 nan 8.230 nan 0.000 0.451 283 G N -0.145 108.646 108.800 -0.015 0.000 2.141 283 G HA2 -0.301 3.685 3.960 0.043 0.000 0.231 283 G HA3 -0.301 3.685 3.960 0.043 0.000 0.231 283 G C -0.053 174.936 174.900 0.149 0.000 0.984 283 G CA 0.161 45.307 45.100 0.078 0.000 0.660 283 G HN 0.447 nan 8.290 nan 0.000 0.525 284 Y N -1.355 118.965 120.300 0.033 0.000 2.609 284 Y HA 0.829 5.392 4.550 0.022 0.000 0.342 284 Y C -0.229 175.678 175.900 0.011 0.000 1.058 284 Y CA -1.312 56.782 58.100 -0.010 0.000 1.055 284 Y CB 1.527 39.938 38.460 -0.081 0.000 1.292 284 Y HN 1.010 nan 8.280 nan 0.000 0.476 285 V N -1.320 118.636 119.914 0.070 0.000 3.159 285 V HA 0.639 4.785 4.120 0.043 0.000 0.308 285 V C -1.554 174.439 176.094 -0.168 0.000 1.190 285 V CA -1.299 60.982 62.300 -0.031 0.000 1.037 285 V CB 1.670 33.535 31.823 0.070 0.000 1.060 285 V HN 0.951 nan 8.190 nan 0.000 0.437 286 Y N 0.000 120.305 120.300 0.009 0.000 2.660 286 Y HA 0.000 4.569 4.550 0.032 0.000 0.201 286 Y CA 0.000 58.124 58.100 0.039 0.000 1.940 286 Y CB 0.000 38.377 38.460 -0.138 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758