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 3nq0_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 0.000 176.365 176.600 -0.391 0.000 0.988 4 K CA 0.000 56.037 56.287 -0.416 0.000 0.838 4 K CB 0.000 32.261 32.500 -0.399 0.000 1.064 5 Y N 0.572 120.859 120.300 -0.021 0.000 2.581 5 Y HA 0.344 4.849 4.550 -0.075 0.000 0.271 5 Y C 0.481 176.394 175.900 0.021 0.000 1.100 5 Y CA -0.397 57.702 58.100 -0.001 0.000 1.281 5 Y CB 0.590 39.050 38.460 -0.001 0.000 1.237 5 Y HN -0.134 nan 8.280 nan 0.000 0.514 6 R N 0.857 121.482 120.500 0.209 0.000 2.308 6 R HA 0.426 4.719 4.340 -0.079 0.000 0.305 6 R C -0.969 175.409 176.300 0.129 0.000 1.053 6 R CA -0.436 55.754 56.100 0.150 0.000 0.957 6 R CB 1.779 32.163 30.300 0.139 0.000 1.022 6 R HN -0.107 nan 8.270 nan 0.000 0.461 7 V N 4.773 124.748 119.914 0.102 0.000 2.378 7 V HA 0.358 4.431 4.120 -0.079 0.000 0.288 7 V C -0.595 175.552 176.094 0.089 0.000 1.016 7 V CA -0.874 61.483 62.300 0.094 0.000 0.840 7 V CB 1.333 33.213 31.823 0.096 0.000 0.994 7 V HN 0.683 nan 8.190 nan 0.000 0.431 8 R N 5.680 126.230 120.500 0.083 0.000 2.248 8 R HA 0.424 4.717 4.340 -0.079 0.000 0.328 8 R C -0.134 176.321 176.300 0.258 0.000 1.067 8 R CA -0.096 56.085 56.100 0.135 0.000 0.924 8 R CB 0.766 31.121 30.300 0.093 0.000 1.013 8 R HN 0.670 nan 8.270 nan 0.000 0.454 9 K N 1.562 121.991 120.400 0.048 0.000 2.090 9 K HA 0.163 4.436 4.320 -0.079 0.000 0.249 9 K C 0.042 176.202 176.600 -0.734 0.000 0.995 9 K CA -0.990 55.207 56.287 -0.150 0.000 0.914 9 K CB 0.707 33.146 32.500 -0.102 0.000 1.057 9 K HN 0.353 nan 8.250 nan 0.000 0.462 10 N N 0.969 119.068 118.700 -1.001 0.000 2.513 10 N HA -0.039 4.653 4.740 -0.079 0.000 0.268 10 N C 0.885 175.993 175.510 -0.671 0.000 1.180 10 N CA 0.155 52.407 53.050 -1.330 0.000 0.948 10 N CB 1.145 39.062 38.487 -0.950 0.000 1.083 10 N HN 0.318 nan 8.380 nan 0.000 0.455 11 V N 4.484 124.093 119.914 -0.509 0.000 2.324 11 V HA -0.244 3.828 4.120 -0.079 0.000 0.250 11 V C 2.192 178.095 176.094 -0.319 0.000 1.060 11 V CA 1.480 63.559 62.300 -0.367 0.000 1.042 11 V CB -0.473 31.208 31.823 -0.237 0.000 0.650 11 V HN 0.651 nan 8.190 nan 0.000 0.450 12 L N -0.689 120.381 121.223 -0.255 0.000 2.450 12 L HA -0.135 4.158 4.340 -0.079 0.000 0.224 12 L C 1.758 178.681 176.870 0.089 0.000 1.149 12 L CA 1.289 56.066 54.840 -0.104 0.000 0.816 12 L CB -0.675 41.353 42.059 -0.052 0.000 0.932 12 L HN 0.536 nan 8.230 nan 0.000 0.449 13 H N -1.258 117.707 119.070 -0.176 0.000 2.592 13 H HA 0.289 4.799 4.556 -0.077 0.000 0.279 13 H C 0.301 175.540 175.328 -0.147 0.000 1.089 13 H CA -0.672 55.294 56.048 -0.136 0.000 1.150 13 H CB 0.630 30.325 29.762 -0.111 0.000 1.575 13 H HN 0.184 nan 8.280 nan 0.000 0.547 14 L N 2.185 123.352 121.223 -0.093 0.000 2.371 14 L HA 0.130 4.423 4.340 -0.079 0.000 0.272 14 L C 0.963 177.764 176.870 -0.116 0.000 1.124 14 L CA -0.497 54.257 54.840 -0.143 0.000 0.816 14 L CB 1.087 42.974 42.059 -0.286 0.000 1.129 14 L HN 0.205 nan 8.230 nan 0.000 0.448 15 T N -2.797 111.710 114.554 -0.078 0.000 2.913 15 T HA 0.121 4.424 4.350 -0.079 0.000 0.287 15 T C 0.706 175.370 174.700 -0.059 0.000 1.008 15 T CA -0.868 61.199 62.100 -0.056 0.000 1.067 15 T CB 1.226 70.076 68.868 -0.030 0.000 0.996 15 T HN 0.500 nan 8.240 nan 0.000 0.513 16 D N 1.029 121.403 120.400 -0.044 0.000 2.172 16 D HA -0.144 4.449 4.640 -0.079 0.000 0.196 16 D C 2.127 178.428 176.300 0.003 0.000 0.999 16 D CA 2.061 56.045 54.000 -0.027 0.000 0.856 16 D CB -0.603 40.190 40.800 -0.011 0.000 0.934 16 D HN 0.838 nan 8.370 nan 0.000 0.453 17 T N -0.914 113.644 114.554 0.007 0.000 3.023 17 T HA -0.064 4.239 4.350 -0.079 0.000 0.266 17 T C 1.606 176.334 174.700 0.046 0.000 1.093 17 T CA 0.856 62.972 62.100 0.027 0.000 1.129 17 T CB 0.058 68.938 68.868 0.019 0.000 0.899 17 T HN 0.145 nan 8.240 nan 0.000 0.491 18 E N 0.503 120.719 120.200 0.027 0.000 2.072 18 E HA -0.037 4.266 4.350 -0.079 0.000 0.190 18 E C 2.375 179.045 176.600 0.117 0.000 0.982 18 E CA 0.869 57.299 56.400 0.050 0.000 0.803 18 E CB 0.070 29.767 29.700 -0.004 0.000 0.755 18 E HN 0.549 nan 8.360 nan 0.000 0.453 19 K N 0.622 121.055 120.400 0.055 0.000 2.057 19 K HA -0.102 4.170 4.320 -0.079 0.000 0.206 19 K C 2.241 179.060 176.600 0.365 0.000 1.050 19 K CA 0.723 57.118 56.287 0.180 0.000 0.935 19 K CB -0.083 32.353 32.500 -0.107 0.000 0.715 19 K HN -0.056 nan 8.250 nan 0.000 0.439 20 R N 1.127 121.743 120.500 0.192 0.000 2.080 20 R HA -0.152 4.141 4.340 -0.079 0.000 0.236 20 R C 1.759 178.152 176.300 0.156 0.000 1.137 20 R CA 1.923 58.113 56.100 0.151 0.000 0.943 20 R CB -0.079 30.271 30.300 0.083 0.000 0.846 20 R HN 0.197 nan 8.270 nan 0.000 0.431 21 D N -0.424 120.068 120.400 0.154 0.000 2.144 21 D HA -0.179 4.414 4.640 -0.079 0.000 0.200 21 D C 1.578 177.989 176.300 0.185 0.000 0.978 21 D CA 0.917 54.998 54.000 0.134 0.000 0.833 21 D CB -0.225 40.642 40.800 0.111 0.000 0.961 21 D HN 0.151 nan 8.370 nan 0.000 0.470 22 F N 1.804 121.841 119.950 0.144 0.000 2.075 22 F HA -0.219 4.264 4.527 -0.073 0.000 0.297 22 F C 2.265 178.149 175.800 0.141 0.000 1.113 22 F CA 1.072 59.172 58.000 0.166 0.000 1.218 22 F CB -0.497 38.684 39.000 0.301 0.000 0.984 22 F HN -0.242 nan 8.300 nan 0.000 0.472 23 V N 0.770 120.809 119.914 0.210 0.000 2.282 23 V HA -0.358 3.715 4.120 -0.079 0.000 0.249 23 V C 2.552 178.626 176.094 -0.033 0.000 1.057 23 V CA 2.367 64.694 62.300 0.044 0.000 1.032 23 V CB -0.800 31.055 31.823 0.053 0.000 0.645 23 V HN 0.262 nan 8.190 nan 0.000 0.447 24 R N 0.386 120.887 120.500 0.001 0.000 2.103 24 R HA -0.183 4.110 4.340 -0.079 0.000 0.234 24 R C 2.435 178.717 176.300 -0.030 0.000 1.132 24 R CA 2.642 58.736 56.100 -0.010 0.000 0.925 24 R CB -1.249 29.058 30.300 0.012 0.000 0.842 24 R HN 0.590 nan 8.270 nan 0.000 0.430 25 T N -0.268 114.249 114.554 -0.061 0.000 2.759 25 T HA -0.125 4.178 4.350 -0.079 0.000 0.269 25 T C 1.836 176.455 174.700 -0.134 0.000 1.042 25 T CA 1.499 63.538 62.100 -0.102 0.000 1.140 25 T CB -0.309 68.481 68.868 -0.130 0.000 0.864 25 T HN 0.023 nan 8.240 nan 0.000 0.455 26 V N 1.273 121.074 119.914 -0.189 0.000 2.515 26 V HA -0.064 4.009 4.120 -0.079 0.000 0.250 26 V C 2.422 178.602 176.094 0.143 0.000 1.058 26 V CA 1.201 63.462 62.300 -0.064 0.000 1.064 26 V CB -0.651 31.110 31.823 -0.102 0.000 0.675 26 V HN 0.445 nan 8.190 nan 0.000 0.461 27 L N -0.867 120.432 121.223 0.127 0.000 2.141 27 L HA -0.144 4.149 4.340 -0.079 0.000 0.209 27 L C 2.256 179.188 176.870 0.103 0.000 1.094 27 L CA 1.551 56.500 54.840 0.181 0.000 0.763 27 L CB -0.315 41.803 42.059 0.099 0.000 0.908 27 L HN 0.282 nan 8.230 nan 0.000 0.437 28 I N -1.070 119.525 120.570 0.042 0.000 2.333 28 I HA -0.254 3.869 4.170 -0.079 0.000 0.246 28 I C 2.269 178.398 176.117 0.019 0.000 1.106 28 I CA 0.748 62.057 61.300 0.016 0.000 1.411 28 I CB -0.009 37.984 38.000 -0.013 0.000 1.082 28 I HN 0.158 nan 8.210 nan 0.000 0.420 29 L N 0.990 122.223 121.223 0.017 0.000 2.191 29 L HA -0.197 4.096 4.340 -0.079 0.000 0.212 29 L C 2.309 179.257 176.870 0.130 0.000 1.103 29 L CA 1.685 56.547 54.840 0.037 0.000 0.769 29 L CB -0.461 41.577 42.059 -0.036 0.000 0.908 29 L HN 0.103 nan 8.230 nan 0.000 0.438 30 K N -0.784 119.692 120.400 0.127 0.000 2.067 30 K HA -0.121 4.152 4.320 -0.079 0.000 0.203 30 K C 2.123 178.714 176.600 -0.014 0.000 1.048 30 K CA 0.951 57.258 56.287 0.033 0.000 0.954 30 K CB -0.213 32.236 32.500 -0.085 0.000 0.737 30 K HN 0.064 nan 8.250 nan 0.000 0.444 31 E N 1.394 121.599 120.200 0.008 0.000 2.118 31 E HA -0.191 4.112 4.350 -0.079 0.000 0.195 31 E C 1.375 177.972 176.600 -0.005 0.000 0.992 31 E CA 1.358 57.754 56.400 -0.006 0.000 0.804 31 E CB 0.070 29.774 29.700 0.007 0.000 0.741 31 E HN 0.315 nan 8.360 nan 0.000 0.458 32 K N -1.136 119.268 120.400 0.007 0.000 2.439 32 K HA -0.041 4.232 4.320 -0.079 0.000 0.197 32 K C 1.234 177.837 176.600 0.005 0.000 1.041 32 K CA 0.622 56.912 56.287 0.004 0.000 0.970 32 K CB 0.056 32.559 32.500 0.005 0.000 0.773 32 K HN 0.315 nan 8.250 nan 0.000 0.479 33 G N 0.821 109.630 108.800 0.014 0.000 2.176 33 G HA2 -0.246 3.667 3.960 -0.079 0.000 0.253 33 G HA3 -0.246 3.667 3.960 -0.079 0.000 0.253 33 G C 0.723 175.640 174.900 0.029 0.000 0.979 33 G CA 0.172 45.278 45.100 0.009 0.000 0.641 33 G HN 0.141 nan 8.290 nan 0.000 0.530 34 I N -0.312 120.296 120.570 0.063 0.000 2.333 34 I HA 0.091 4.214 4.170 -0.079 0.000 0.246 34 I C 2.204 178.452 176.117 0.219 0.000 1.106 34 I CA 1.360 62.710 61.300 0.083 0.000 1.411 34 I CB -0.929 37.123 38.000 0.086 0.000 1.082 34 I HN 0.323 nan 8.210 nan 0.000 0.420 35 Y N 1.837 122.231 120.300 0.158 0.000 2.139 35 Y HA -0.367 4.135 4.550 -0.079 0.000 0.282 35 Y C 2.338 178.399 175.900 0.268 0.000 1.179 35 Y CA 1.998 60.274 58.100 0.294 0.000 1.161 35 Y CB -0.225 38.363 38.460 0.213 0.000 0.970 35 Y HN 0.224 nan 8.280 nan 0.000 0.511 36 D N -0.194 120.392 120.400 0.310 0.000 2.158 36 D HA -0.211 4.382 4.640 -0.079 0.000 0.197 36 D C 2.179 178.481 176.300 0.004 0.000 0.995 36 D CA 1.542 55.634 54.000 0.154 0.000 0.846 36 D CB -0.259 40.571 40.800 0.049 0.000 0.941 36 D HN 0.456 nan 8.370 nan 0.000 0.456 37 R N -0.446 119.959 120.500 -0.158 0.000 2.105 37 R HA -0.174 4.118 4.340 -0.079 0.000 0.239 37 R C 2.342 178.254 176.300 -0.647 0.000 1.135 37 R CA 1.080 56.834 56.100 -0.576 0.000 0.967 37 R CB -0.361 29.406 30.300 -0.888 0.000 0.861 37 R HN 0.351 nan 8.270 nan 0.000 0.442 38 Y N 0.326 120.530 120.300 -0.160 0.000 2.263 38 Y HA -0.084 4.419 4.550 -0.078 0.000 0.292 38 Y C 2.130 178.245 175.900 0.359 0.000 1.130 38 Y CA 0.937 59.153 58.100 0.194 0.000 1.179 38 Y CB -0.130 38.394 38.460 0.106 0.000 0.998 38 Y HN -0.017 nan 8.280 nan 0.000 0.532 39 I N -0.613 120.131 120.570 0.291 0.000 2.202 39 I HA -0.314 3.809 4.170 -0.079 0.000 0.242 39 I C 2.586 178.847 176.117 0.239 0.000 1.091 39 I CA 1.166 62.607 61.300 0.234 0.000 1.368 39 I CB -0.628 37.490 38.000 0.197 0.000 1.058 39 I HN 0.185 nan 8.210 nan 0.000 0.410 40 A N 0.580 123.486 122.820 0.144 0.000 1.877 40 A HA -0.220 4.052 4.320 -0.079 0.000 0.216 40 A C 2.090 179.817 177.584 0.238 0.000 1.186 40 A CA 1.280 53.387 52.037 0.116 0.000 0.620 40 A CB -1.044 17.950 19.000 -0.009 0.000 0.822 40 A HN 0.511 nan 8.150 nan 0.000 0.443 41 W N -0.082 121.314 121.300 0.161 0.000 2.305 41 W HA -0.196 4.417 4.660 -0.079 0.000 0.308 41 W C 2.370 179.024 176.519 0.224 0.000 1.226 41 W CA 1.428 58.863 57.345 0.149 0.000 1.253 41 W CB -1.215 28.404 29.460 0.265 0.000 1.146 41 W HN 0.669 nan 8.180 nan 0.000 0.507 42 H N -0.790 118.551 119.070 0.451 0.000 2.357 42 H HA -0.073 4.435 4.556 -0.080 0.000 0.301 42 H C 2.228 177.595 175.328 0.066 0.000 1.082 42 H CA 1.928 58.066 56.048 0.149 0.000 1.342 42 H CB -0.400 29.396 29.762 0.057 0.000 1.389 42 H HN 0.108 nan 8.280 nan 0.000 0.511 43 G N 0.041 108.938 108.800 0.161 0.000 2.408 43 G HA2 -0.179 3.734 3.960 -0.079 0.000 0.217 43 G HA3 -0.179 3.734 3.960 -0.079 0.000 0.217 43 G C 1.922 176.854 174.900 0.053 0.000 1.150 43 G CA 0.804 45.952 45.100 0.081 0.000 0.776 43 G HN 0.523 nan 8.290 nan 0.000 0.542 44 A N 1.249 124.141 122.820 0.120 0.000 1.898 44 A HA 0.293 4.566 4.320 -0.079 0.000 0.216 44 A C 2.812 180.524 177.584 0.213 0.000 1.181 44 A CA 2.168 54.315 52.037 0.183 0.000 0.620 44 A CB -0.793 18.348 19.000 0.235 0.000 0.819 44 A HN 0.735 nan 8.150 nan 0.000 0.442 45 A N -0.397 122.467 122.820 0.073 0.000 1.902 45 A HA 0.093 4.366 4.320 -0.079 0.000 0.217 45 A C 2.398 179.897 177.584 -0.142 0.000 1.181 45 A CA 1.900 53.925 52.037 -0.020 0.000 0.623 45 A CB -1.435 17.262 19.000 -0.505 0.000 0.818 45 A HN 0.814 nan 8.150 nan 0.000 0.443 46 G N -0.478 108.194 108.800 -0.214 0.000 2.479 46 G HA2 -0.190 3.723 3.960 -0.079 0.000 0.220 46 G HA3 -0.190 3.723 3.960 -0.079 0.000 0.220 46 G C 1.410 176.176 174.900 -0.223 0.000 1.115 46 G CA 0.990 45.987 45.100 -0.172 0.000 0.757 46 G HN 0.623 nan 8.290 nan 0.000 0.560 47 K N -0.700 119.613 120.400 -0.146 0.000 2.374 47 K HA 0.181 4.454 4.320 -0.079 0.000 0.196 47 K C -0.377 176.065 176.600 -0.263 0.000 1.023 47 K CA -0.511 55.687 56.287 -0.148 0.000 1.103 47 K CB 0.363 32.876 32.500 0.021 0.000 0.848 47 K HN 0.258 nan 8.250 nan 0.000 0.528 48 F N 3.327 122.987 119.950 -0.484 0.000 2.309 48 F HA 0.168 4.647 4.527 -0.080 0.000 0.366 48 F C -0.197 175.330 175.800 -0.456 0.000 1.104 48 F CA -1.002 56.715 58.000 -0.471 0.000 1.179 48 F CB 0.009 38.655 39.000 -0.591 0.000 1.437 48 F HN 0.043 nan 8.300 nan 0.000 0.528 49 H N 2.978 121.786 119.070 -0.436 0.000 2.646 49 H HA 0.227 4.736 4.556 -0.079 0.000 0.325 49 H C 0.249 175.323 175.328 -0.424 0.000 1.075 49 H CA 0.102 55.952 56.048 -0.330 0.000 1.421 49 H CB 1.051 30.684 29.762 -0.215 0.000 1.461 49 H HN 0.476 nan 8.280 nan 0.000 0.525 50 T N 2.330 116.795 114.554 -0.149 0.000 2.977 50 T HA 0.314 4.617 4.350 -0.079 0.000 0.346 50 T C -2.727 171.966 174.700 -0.013 0.000 1.140 50 T CA -1.879 60.157 62.100 -0.106 0.000 1.040 50 T CB 1.883 70.727 68.868 -0.041 0.000 1.046 50 T HN 0.343 nan 8.240 nan 0.000 0.494 51 P HA 0.472 nan 4.420 nan 0.000 0.281 51 P C -2.888 174.369 177.300 -0.072 0.000 1.281 51 P CA -2.250 60.820 63.100 -0.050 0.000 0.811 51 P CB -0.094 31.599 31.700 -0.012 0.000 1.154 52 P HA 0.032 nan 4.420 nan 0.000 0.261 52 P C 0.958 178.205 177.300 -0.089 0.000 1.173 52 P CA 1.810 64.855 63.100 -0.091 0.000 0.760 52 P CB -0.443 31.202 31.700 -0.092 0.000 0.783 53 G N 1.310 110.024 108.800 -0.143 0.000 2.175 53 G HA2 -0.208 3.704 3.960 -0.079 0.000 0.244 53 G HA3 -0.208 3.704 3.960 -0.079 0.000 0.244 53 G C 0.337 175.141 174.900 -0.161 0.000 0.982 53 G CA 0.189 45.192 45.100 -0.162 0.000 0.641 53 G HN 0.791 nan 8.290 nan 0.000 0.527 54 S N -0.755 114.864 115.700 -0.135 0.000 2.681 54 S HA 0.594 5.017 4.470 -0.079 0.000 0.299 54 S C 1.106 175.673 174.600 -0.054 0.000 1.113 54 S CA 0.362 58.514 58.200 -0.079 0.000 1.013 54 S CB 1.416 64.603 63.200 -0.022 0.000 1.076 54 S HN 0.038 nan 8.310 nan 0.000 0.534 55 D N 1.461 121.838 120.400 -0.040 0.000 2.117 55 D HA -0.009 4.584 4.640 -0.079 0.000 0.197 55 D C 0.455 176.803 176.300 0.080 0.000 0.987 55 D CA 1.028 55.022 54.000 -0.009 0.000 0.829 55 D CB -0.198 40.548 40.800 -0.090 0.000 0.961 55 D HN 0.523 nan 8.370 nan 0.000 0.460 56 R N 1.984 122.505 120.500 0.035 0.000 2.583 56 R HA 0.064 4.357 4.340 -0.079 0.000 0.274 56 R C 0.670 176.989 176.300 0.033 0.000 0.998 56 R CA 0.436 56.553 56.100 0.028 0.000 1.081 56 R CB -0.013 30.303 30.300 0.028 0.000 0.940 56 R HN 0.325 nan 8.270 nan 0.000 0.413 57 N N 0.975 119.656 118.700 -0.032 0.000 2.509 57 N HA 0.233 4.925 4.740 -0.079 0.000 0.280 57 N C 0.141 175.605 175.510 -0.077 0.000 1.306 57 N CA -0.580 52.380 53.050 -0.151 0.000 0.782 57 N CB 1.541 39.879 38.487 -0.249 0.000 1.493 57 N HN 0.386 nan 8.380 nan 0.000 0.498 58 A N 0.007 122.814 122.820 -0.021 0.000 2.032 58 A HA -0.015 4.257 4.320 -0.079 0.000 0.221 58 A C 1.699 179.119 177.584 -0.274 0.000 1.165 58 A CA 2.310 54.363 52.037 0.027 0.000 0.645 58 A CB -0.761 18.361 19.000 0.204 0.000 0.807 58 A HN 0.831 nan 8.150 nan 0.000 0.453 59 A N -2.331 120.084 122.820 -0.675 0.000 2.419 59 A HA 0.508 4.781 4.320 -0.079 0.000 0.233 59 A C 0.453 177.622 177.584 -0.692 0.000 1.217 59 A CA 0.161 51.509 52.037 -1.147 0.000 0.944 59 A CB 0.185 17.636 19.000 -2.583 0.000 1.025 59 A HN 0.623 nan 8.150 nan 0.000 0.524 60 H N -3.535 115.537 119.070 0.003 0.000 2.966 60 H HA 0.556 5.064 4.556 -0.080 0.000 0.330 60 H C 0.070 175.392 175.328 -0.010 0.000 1.292 60 H CA -0.961 55.146 56.048 0.099 0.000 1.127 60 H CB 0.470 30.268 29.762 0.060 0.000 1.863 60 H HN 0.035 nan 8.280 nan 0.000 0.543 61 M N -0.210 119.429 119.600 0.064 0.000 2.612 61 M HA -0.255 4.178 4.480 -0.079 0.000 0.194 61 M C -0.291 175.940 176.300 -0.115 0.000 0.530 61 M CA 1.105 56.292 55.300 -0.188 0.000 0.548 61 M CB -1.528 30.919 32.600 -0.255 0.000 2.013 61 M HN 0.472 nan 8.290 nan 0.000 0.711 62 S N -2.250 113.450 115.700 -0.001 0.000 2.636 62 S HA 0.488 4.911 4.470 -0.079 0.000 0.266 62 S C 0.722 175.408 174.600 0.144 0.000 1.147 62 S CA -0.083 58.158 58.200 0.070 0.000 0.815 62 S CB 1.360 64.614 63.200 0.090 0.000 1.119 62 S HN 0.225 nan 8.310 nan 0.000 0.470 63 S N 1.356 117.174 115.700 0.195 0.000 2.380 63 S HA -0.167 4.256 4.470 -0.079 0.000 0.229 63 S C 1.900 176.740 174.600 0.401 0.000 1.043 63 S CA 1.758 60.118 58.200 0.265 0.000 1.038 63 S CB -0.738 62.587 63.200 0.208 0.000 0.872 63 S HN 0.980 nan 8.310 nan 0.000 0.456 64 A N 0.667 123.707 122.820 0.366 0.000 2.248 64 A HA 0.063 4.336 4.320 -0.079 0.000 0.210 64 A C 1.552 179.356 177.584 0.366 0.000 1.174 64 A CA 0.514 52.775 52.037 0.374 0.000 0.750 64 A CB -0.865 18.305 19.000 0.283 0.000 0.780 64 A HN 0.471 nan 8.150 nan 0.000 0.478 65 F N 0.877 120.925 119.950 0.162 0.000 2.027 65 F HA -0.272 4.206 4.527 -0.082 0.000 0.297 65 F C 1.808 177.752 175.800 0.240 0.000 1.129 65 F CA 2.202 60.287 58.000 0.141 0.000 1.195 65 F CB -0.587 38.401 39.000 -0.020 0.000 0.960 65 F HN 0.209 nan 8.300 nan 0.000 0.485 66 L N 0.862 121.965 121.223 -0.200 0.000 1.970 66 L HA -0.176 4.117 4.340 -0.079 0.000 0.212 66 L C -0.205 176.570 176.870 -0.159 0.000 1.071 66 L CA 1.884 56.413 54.840 -0.518 0.000 0.751 66 L CB -2.522 38.863 42.059 -1.124 0.000 0.889 66 L HN 0.186 nan 8.230 nan 0.000 0.432 67 P HA -0.228 nan 4.420 nan 0.000 0.219 67 P C 1.403 178.858 177.300 0.257 0.000 1.150 67 P CA 1.394 64.675 63.100 0.302 0.000 0.814 67 P CB -0.130 31.727 31.700 0.261 0.000 0.787 68 W N 1.184 122.558 121.300 0.123 0.000 2.355 68 W HA -0.201 4.409 4.660 -0.083 0.000 0.309 68 W C 2.221 178.808 176.519 0.112 0.000 1.206 68 W CA 1.856 59.272 57.345 0.118 0.000 1.284 68 W CB -0.838 28.601 29.460 -0.035 0.000 1.145 68 W HN 0.050 nan 8.180 nan 0.000 0.502 69 H N -1.052 118.258 119.070 0.399 0.000 2.502 69 H HA 0.028 4.537 4.556 -0.078 0.000 0.283 69 H C 2.098 177.589 175.328 0.271 0.000 1.015 69 H CA 1.682 57.927 56.048 0.328 0.000 1.298 69 H CB -0.337 29.451 29.762 0.043 0.000 1.411 69 H HN 0.136 nan 8.280 nan 0.000 0.556 70 R N 0.904 121.622 120.500 0.364 0.000 2.075 70 R HA -0.168 4.124 4.340 -0.079 0.000 0.232 70 R C 2.041 178.456 176.300 0.192 0.000 1.126 70 R CA 1.706 58.029 56.100 0.372 0.000 0.963 70 R CB 0.094 30.715 30.300 0.535 0.000 0.858 70 R HN 0.232 nan 8.270 nan 0.000 0.435 71 E N -0.141 120.073 120.200 0.022 0.000 2.077 71 E HA -0.245 4.057 4.350 -0.079 0.000 0.193 71 E C 1.714 178.114 176.600 -0.334 0.000 0.989 71 E CA 1.591 57.827 56.400 -0.273 0.000 0.800 71 E CB -0.595 28.762 29.700 -0.572 0.000 0.746 71 E HN 0.496 nan 8.360 nan 0.000 0.452 72 Y N 0.713 120.792 120.300 -0.368 0.000 2.114 72 Y HA -0.205 4.296 4.550 -0.082 0.000 0.282 72 Y C 1.929 177.972 175.900 0.239 0.000 1.165 72 Y CA 2.197 60.264 58.100 -0.055 0.000 1.148 72 Y CB -0.202 38.291 38.460 0.055 0.000 0.972 72 Y HN 0.079 nan 8.280 nan 0.000 0.504 73 L N -1.005 120.444 121.223 0.377 0.000 2.093 73 L HA -0.177 4.116 4.340 -0.079 0.000 0.208 73 L C 2.355 179.309 176.870 0.140 0.000 1.085 73 L CA 0.742 55.775 54.840 0.323 0.000 0.755 73 L CB -0.755 41.508 42.059 0.340 0.000 0.904 73 L HN 0.304 nan 8.230 nan 0.000 0.435 74 L N 0.474 121.726 121.223 0.049 0.000 1.989 74 L HA -0.205 4.087 4.340 -0.079 0.000 0.211 74 L C 2.764 179.625 176.870 -0.016 0.000 1.071 74 L CA 1.793 56.619 54.840 -0.023 0.000 0.749 74 L CB -0.566 41.480 42.059 -0.022 0.000 0.890 74 L HN 0.100 nan 8.230 nan 0.000 0.431 75 R N -1.624 118.862 120.500 -0.023 0.000 2.083 75 R HA -0.221 4.072 4.340 -0.079 0.000 0.237 75 R C 2.262 178.667 176.300 0.174 0.000 1.137 75 R CA 1.841 57.984 56.100 0.072 0.000 0.951 75 R CB -0.827 29.529 30.300 0.093 0.000 0.851 75 R HN 0.357 nan 8.270 nan 0.000 0.434 76 F N 1.935 121.814 119.950 -0.118 0.000 2.134 76 F HA -0.205 4.273 4.527 -0.081 0.000 0.299 76 F C 2.396 178.015 175.800 -0.300 0.000 1.097 76 F CA 1.774 59.439 58.000 -0.559 0.000 1.264 76 F CB -0.157 38.355 39.000 -0.813 0.000 1.001 76 F HN 0.026 nan 8.300 nan 0.000 0.479 77 E N -0.193 119.971 120.200 -0.059 0.000 2.110 77 E HA -0.226 4.077 4.350 -0.079 0.000 0.193 77 E C 2.408 178.932 176.600 -0.128 0.000 0.988 77 E CA 1.086 57.430 56.400 -0.093 0.000 0.804 77 E CB -0.076 29.599 29.700 -0.042 0.000 0.745 77 E HN 0.377 nan 8.360 nan 0.000 0.458 78 R N 0.328 120.776 120.500 -0.087 0.000 2.081 78 R HA -0.121 4.171 4.340 -0.079 0.000 0.235 78 R C 1.986 178.229 176.300 -0.094 0.000 1.131 78 R CA 1.632 57.693 56.100 -0.064 0.000 0.960 78 R CB -0.081 30.200 30.300 -0.032 0.000 0.856 78 R HN 0.193 nan 8.270 nan 0.000 0.436 79 D N 0.514 120.837 120.400 -0.130 0.000 2.117 79 D HA -0.140 4.453 4.640 -0.079 0.000 0.197 79 D C 1.896 178.052 176.300 -0.240 0.000 0.987 79 D CA 1.021 54.929 54.000 -0.153 0.000 0.829 79 D CB -0.123 40.591 40.800 -0.144 0.000 0.961 79 D HN 0.157 nan 8.370 nan 0.000 0.460 80 L N 0.099 121.095 121.223 -0.379 0.000 2.017 80 L HA -0.213 4.080 4.340 -0.079 0.000 0.208 80 L C 2.518 179.290 176.870 -0.165 0.000 1.073 80 L CA 1.102 55.740 54.840 -0.336 0.000 0.745 80 L CB -0.353 41.481 42.059 -0.374 0.000 0.894 80 L HN 0.024 nan 8.230 nan 0.000 0.432 81 Q N -0.279 119.449 119.800 -0.120 0.000 2.181 81 Q HA -0.180 4.113 4.340 -0.079 0.000 0.205 81 Q C 2.269 178.236 176.000 -0.055 0.000 0.980 81 Q CA 1.756 57.523 55.803 -0.061 0.000 0.862 81 Q CB 0.022 28.736 28.738 -0.040 0.000 0.905 81 Q HN 0.328 nan 8.270 nan 0.000 0.429 82 S N -0.321 115.339 115.700 -0.067 0.000 2.419 82 S HA -0.095 4.328 4.470 -0.079 0.000 0.233 82 S C 1.455 176.026 174.600 -0.048 0.000 1.016 82 S CA 0.801 58.971 58.200 -0.050 0.000 0.974 82 S CB -0.072 63.099 63.200 -0.049 0.000 0.786 82 S HN 0.354 nan 8.310 nan 0.000 0.492 83 I N 0.728 121.260 120.570 -0.064 0.000 2.494 83 I HA 0.142 4.265 4.170 -0.079 0.000 0.250 83 I C 0.816 176.910 176.117 -0.038 0.000 1.112 83 I CA 0.810 62.078 61.300 -0.054 0.000 1.438 83 I CB -0.824 37.132 38.000 -0.074 0.000 1.111 83 I HN 0.256 nan 8.210 nan 0.000 0.431 84 N N 1.696 120.374 118.700 -0.038 0.000 2.664 84 N HA 0.167 4.860 4.740 -0.079 0.000 0.268 84 N C -2.223 173.281 175.510 -0.010 0.000 1.222 84 N CA -0.853 52.186 53.050 -0.017 0.000 0.805 84 N CB 1.829 40.312 38.487 -0.007 0.000 1.399 84 N HN -0.229 nan 8.380 nan 0.000 0.547 85 P HA -0.158 nan 4.420 nan 0.000 0.224 85 P C 0.284 177.589 177.300 0.008 0.000 1.142 85 P CA 1.085 64.182 63.100 -0.005 0.000 0.778 85 P CB 0.422 32.116 31.700 -0.010 0.000 0.764 86 E N -0.433 119.776 120.200 0.015 0.000 2.385 86 E HA 0.059 4.361 4.350 -0.079 0.000 0.194 86 E C 0.625 177.253 176.600 0.047 0.000 1.013 86 E CA 0.166 56.582 56.400 0.026 0.000 0.866 86 E CB 0.209 29.924 29.700 0.024 0.000 0.832 86 E HN 0.179 nan 8.360 nan 0.000 0.500 87 V N 2.233 122.179 119.914 0.054 0.000 2.546 87 V HA 0.181 4.254 4.120 -0.079 0.000 0.284 87 V C 0.543 176.695 176.094 0.097 0.000 1.050 87 V CA -0.103 62.256 62.300 0.098 0.000 0.981 87 V CB 1.381 33.270 31.823 0.110 0.000 0.990 87 V HN 0.190 nan 8.190 nan 0.000 0.474 88 T N 2.554 117.185 114.554 0.129 0.000 2.901 88 T HA 0.577 4.880 4.350 -0.079 0.000 0.293 88 T C -0.639 174.154 174.700 0.156 0.000 1.084 88 T CA -0.791 61.371 62.100 0.105 0.000 1.008 88 T CB 1.487 70.396 68.868 0.068 0.000 1.170 88 T HN 0.423 nan 8.240 nan 0.000 0.509 89 L N 2.729 124.038 121.223 0.142 0.000 2.369 89 L HA 0.358 4.651 4.340 -0.079 0.000 0.279 89 L C -2.269 174.658 176.870 0.094 0.000 1.108 89 L CA -1.895 53.062 54.840 0.196 0.000 0.852 89 L CB 1.044 43.244 42.059 0.234 0.000 1.169 89 L HN 0.564 nan 8.230 nan 0.000 0.452 90 P HA 0.240 nan 4.420 nan 0.000 0.279 90 P C -1.785 175.570 177.300 0.092 0.000 1.276 90 P CA -0.123 62.923 63.100 -0.090 0.000 0.801 90 P CB 0.675 32.213 31.700 -0.270 0.000 1.127 91 Y N -2.440 117.901 120.300 0.069 0.000 2.462 91 Y HA 0.647 5.185 4.550 -0.021 0.000 0.346 91 Y C -1.395 174.546 175.900 0.067 0.000 0.976 91 Y CA -1.616 56.532 58.100 0.079 0.000 1.044 91 Y CB 0.747 39.225 38.460 0.030 0.000 1.230 91 Y HN 0.364 nan 8.280 nan 0.000 0.455 92 W N 5.353 126.702 121.300 0.081 0.000 2.342 92 W HA 0.407 5.024 4.660 -0.071 0.000 0.310 92 W C -0.408 175.987 176.519 -0.207 0.000 1.128 92 W CA -1.463 55.861 57.345 -0.036 0.000 1.322 92 W CB 1.091 30.585 29.460 0.056 0.000 1.251 92 W HN 0.859 nan 8.180 nan 0.000 0.439 93 E N 7.564 127.695 120.200 -0.114 0.000 2.110 93 E HA -0.012 4.291 4.350 -0.079 0.000 0.300 93 E C 1.203 177.444 176.600 -0.598 0.000 1.278 93 E CA -0.343 55.792 56.400 -0.442 0.000 1.365 93 E CB -0.308 29.312 29.700 -0.134 0.000 1.283 93 E HN 0.723 nan 8.360 nan 0.000 0.490 94 W N 2.893 123.647 121.300 -0.910 0.000 2.341 94 W HA -0.216 4.415 4.660 -0.048 0.000 0.283 94 W C 1.204 177.425 176.519 -0.496 0.000 1.215 94 W CA 0.815 57.551 57.345 -1.015 0.000 1.211 94 W CB -0.501 28.004 29.460 -1.593 0.000 1.131 94 W HN 0.402 nan 8.180 nan 0.000 0.552 95 E N 2.120 122.296 120.200 -0.040 0.000 2.333 95 E HA -0.196 4.107 4.350 -0.079 0.000 0.198 95 E C 1.792 178.372 176.600 -0.034 0.000 1.007 95 E CA 2.100 58.528 56.400 0.047 0.000 0.845 95 E CB -0.967 28.732 29.700 -0.003 0.000 0.766 95 E HN 0.376 nan 8.360 nan 0.000 0.507 96 T N -1.518 112.994 114.554 -0.070 0.000 3.010 96 T HA -0.020 4.283 4.350 -0.079 0.000 0.252 96 T C 1.346 176.049 174.700 0.005 0.000 1.047 96 T CA 0.724 62.807 62.100 -0.028 0.000 1.140 96 T CB -0.089 68.763 68.868 -0.027 0.000 0.885 96 T HN -0.107 nan 8.240 nan 0.000 0.464 97 D N 2.325 122.741 120.400 0.025 0.000 2.178 97 D HA 0.097 4.690 4.640 -0.079 0.000 0.201 97 D C 2.341 178.647 176.300 0.010 0.000 0.980 97 D CA 1.285 55.331 54.000 0.077 0.000 0.842 97 D CB -0.628 40.299 40.800 0.212 0.000 0.948 97 D HN 0.569 nan 8.370 nan 0.000 0.472 98 A N 0.502 123.292 122.820 -0.050 0.000 2.076 98 A HA -0.244 4.029 4.320 -0.079 0.000 0.220 98 A C 2.004 179.567 177.584 -0.034 0.000 1.160 98 A CA 1.330 53.312 52.037 -0.091 0.000 0.653 98 A CB -0.503 18.431 19.000 -0.111 0.000 0.801 98 A HN 0.271 nan 8.150 nan 0.000 0.455 99 Q N -0.882 118.913 119.800 -0.008 0.000 2.245 99 Q HA 0.084 4.377 4.340 -0.079 0.000 0.201 99 Q C 0.484 176.499 176.000 0.024 0.000 0.955 99 Q CA 0.178 55.985 55.803 0.008 0.000 0.870 99 Q CB -0.187 28.558 28.738 0.011 0.000 0.945 99 Q HN 0.684 nan 8.270 nan 0.000 0.461 100 M N 0.846 120.468 119.600 0.036 0.000 2.250 100 M HA -0.102 4.331 4.480 -0.079 0.000 0.325 100 M C 1.237 177.573 176.300 0.059 0.000 1.084 100 M CA 0.070 55.404 55.300 0.056 0.000 1.161 100 M CB 0.436 33.085 32.600 0.081 0.000 1.481 100 M HN -0.015 nan 8.290 nan 0.000 0.449 101 Q N 1.616 121.455 119.800 0.066 0.000 2.050 101 Q HA -0.146 4.147 4.340 -0.079 0.000 0.202 101 Q C -0.134 175.922 176.000 0.093 0.000 0.980 101 Q CA 1.773 57.617 55.803 0.069 0.000 0.840 101 Q CB 0.217 28.993 28.738 0.064 0.000 0.898 101 Q HN 0.617 nan 8.270 nan 0.000 0.424 102 D N -1.423 119.045 120.400 0.112 0.000 2.389 102 D HA 0.258 4.851 4.640 -0.079 0.000 0.256 102 D C -2.255 174.155 176.300 0.184 0.000 1.239 102 D CA -2.312 51.779 54.000 0.152 0.000 0.925 102 D CB 1.474 42.358 40.800 0.141 0.000 1.145 102 D HN -0.068 nan 8.370 nan 0.000 0.542 103 P HA -0.143 nan 4.420 nan 0.000 0.218 103 P C 1.144 178.641 177.300 0.329 0.000 1.146 103 P CA 1.023 64.255 63.100 0.220 0.000 0.813 103 P CB 0.197 31.933 31.700 0.059 0.000 0.778 104 S N -1.454 114.427 115.700 0.301 0.000 2.547 104 S HA -0.121 4.302 4.470 -0.079 0.000 0.235 104 S C 1.645 176.431 174.600 0.310 0.000 0.980 104 S CA 0.627 58.947 58.200 0.200 0.000 0.941 104 S CB -0.825 62.516 63.200 0.234 0.000 0.763 104 S HN 0.212 nan 8.310 nan 0.000 0.532 105 Q N 1.417 121.380 119.800 0.272 0.000 2.432 105 Q HA 0.196 4.489 4.340 -0.079 0.000 0.205 105 Q C 0.906 177.047 176.000 0.235 0.000 0.945 105 Q CA 0.164 56.102 55.803 0.224 0.000 0.924 105 Q CB -0.239 28.596 28.738 0.162 0.000 1.016 105 Q HN 0.604 nan 8.270 nan 0.000 0.503 106 S N 1.030 116.908 115.700 0.296 0.000 2.558 106 S HA -0.058 4.365 4.470 -0.079 0.000 0.288 106 S C 1.237 175.918 174.600 0.135 0.000 1.318 106 S CA -0.211 58.112 58.200 0.205 0.000 1.056 106 S CB 0.732 64.054 63.200 0.203 0.000 0.853 106 S HN 0.129 nan 8.310 nan 0.000 0.505 107 Q N 3.274 123.101 119.800 0.046 0.000 2.364 107 Q HA -0.054 4.239 4.340 -0.079 0.000 0.209 107 Q C 1.766 177.725 176.000 -0.068 0.000 0.977 107 Q CA 0.848 56.657 55.803 0.009 0.000 0.885 107 Q CB -0.385 28.342 28.738 -0.018 0.000 0.941 107 Q HN 0.880 nan 8.270 nan 0.000 0.464 108 I N -0.926 119.510 120.570 -0.223 0.000 2.567 108 I HA -0.216 3.907 4.170 -0.079 0.000 0.257 108 I C 0.592 176.419 176.117 -0.483 0.000 1.184 108 I CA 0.974 62.013 61.300 -0.435 0.000 1.451 108 I CB 0.086 37.543 38.000 -0.904 0.000 1.089 108 I HN 0.225 nan 8.210 nan 0.000 0.441 109 W N 0.811 122.151 121.300 0.067 0.000 3.239 109 W HA 0.206 4.821 4.660 -0.076 0.000 0.368 109 W C 1.340 177.943 176.519 0.140 0.000 1.154 109 W CA -0.543 56.870 57.345 0.115 0.000 1.860 109 W CB -0.133 29.408 29.460 0.135 0.000 1.094 109 W HN 0.053 nan 8.180 nan 0.000 0.643 110 S N 0.508 116.370 115.700 0.270 0.000 2.593 110 S HA 0.404 4.826 4.470 -0.079 0.000 0.269 110 S C 1.416 176.138 174.600 0.203 0.000 1.334 110 S CA -0.035 58.290 58.200 0.208 0.000 1.015 110 S CB 1.750 65.031 63.200 0.134 0.000 0.912 110 S HN 0.195 nan 8.310 nan 0.000 0.541 111 A N 1.172 124.082 122.820 0.150 0.000 2.186 111 A HA -0.089 4.184 4.320 -0.079 0.000 0.219 111 A C 1.343 178.981 177.584 0.091 0.000 1.159 111 A CA 1.620 53.723 52.037 0.110 0.000 0.680 111 A CB -1.087 17.959 19.000 0.076 0.000 0.787 111 A HN 0.994 nan 8.150 nan 0.000 0.467 112 D N -3.750 116.724 120.400 0.123 0.000 2.369 112 D HA 0.244 4.837 4.640 -0.079 0.000 0.211 112 D C 0.757 177.210 176.300 0.255 0.000 1.077 112 D CA -0.094 53.982 54.000 0.128 0.000 0.842 112 D CB 0.030 40.890 40.800 0.101 0.000 0.947 112 D HN 0.328 nan 8.370 nan 0.000 0.509 113 F N -0.118 119.858 119.950 0.044 0.000 2.009 113 F HA 0.368 4.846 4.527 -0.081 0.000 0.228 113 F C 1.311 177.224 175.800 0.188 0.000 1.168 113 F CA 0.007 58.059 58.000 0.086 0.000 1.286 113 F CB 0.225 39.239 39.000 0.022 0.000 1.725 113 F HN -0.239 nan 8.300 nan 0.000 0.418 114 M N 0.406 120.104 119.600 0.164 0.000 2.491 114 M HA 0.355 4.787 4.480 -0.079 0.000 0.259 114 M C 0.702 177.226 176.300 0.374 0.000 1.163 114 M CA 0.966 56.362 55.300 0.160 0.000 1.109 114 M CB -0.604 31.959 32.600 -0.060 0.000 1.353 114 M HN 0.413 nan 8.290 nan 0.000 0.500 115 G N -0.047 108.957 108.800 0.340 0.000 2.757 115 G HA2 -0.006 3.907 3.960 -0.079 0.000 0.638 115 G HA3 -0.006 3.907 3.960 -0.079 0.000 0.638 115 G C -0.066 175.098 174.900 0.440 0.000 1.344 115 G CA -0.615 44.668 45.100 0.306 0.000 0.855 115 G HN 0.579 nan 8.290 nan 0.000 0.537 116 G N -0.907 108.055 108.800 0.270 0.000 2.606 116 G HA2 0.586 4.499 3.960 -0.079 0.000 0.262 116 G HA3 0.586 4.499 3.960 -0.079 0.000 0.262 116 G C 0.401 175.270 174.900 -0.052 0.000 1.394 116 G CA 0.212 45.442 45.100 0.216 0.000 1.044 116 G HN 0.990 nan 8.290 nan 0.000 0.553 117 N N -1.197 117.337 118.700 -0.276 0.000 2.399 117 N HA 0.359 5.052 4.740 -0.079 0.000 0.250 117 N C 0.814 176.062 175.510 -0.436 0.000 1.272 117 N CA -0.087 52.418 53.050 -0.908 0.000 0.928 117 N CB 0.443 38.464 38.487 -0.776 0.000 1.158 117 N HN 0.511 nan 8.380 nan 0.000 0.463 118 G N 0.338 108.893 108.800 -0.408 0.000 2.594 118 G HA2 -0.012 3.901 3.960 -0.079 0.000 0.243 118 G HA3 -0.012 3.901 3.960 -0.079 0.000 0.243 118 G C -0.439 174.400 174.900 -0.101 0.000 1.229 118 G CA -0.389 44.633 45.100 -0.131 0.000 0.843 118 G HN 0.776 nan 8.290 nan 0.000 0.578 119 N N 1.741 120.371 118.700 -0.118 0.000 2.462 119 N HA 0.238 4.931 4.740 -0.079 0.000 0.242 119 N C -1.255 174.035 175.510 -0.367 0.000 1.010 119 N CA -2.011 50.933 53.050 -0.178 0.000 0.939 119 N CB 1.740 40.156 38.487 -0.119 0.000 1.127 119 N HN 0.158 nan 8.380 nan 0.000 0.509 120 P HA -0.161 nan 4.420 nan 0.000 0.223 120 P C 1.139 178.105 177.300 -0.556 0.000 1.144 120 P CA 0.869 63.376 63.100 -0.989 0.000 0.783 120 P CB 0.293 31.567 31.700 -0.710 0.000 0.771 121 I N -0.237 120.139 120.570 -0.323 0.000 2.617 121 I HA -0.094 4.029 4.170 -0.079 0.000 0.256 121 I C 1.054 177.064 176.117 -0.178 0.000 1.167 121 I CA 1.237 62.415 61.300 -0.204 0.000 1.469 121 I CB -0.459 37.461 38.000 -0.133 0.000 1.098 121 I HN 0.054 nan 8.210 nan 0.000 0.436 122 K N 0.924 121.207 120.400 -0.195 0.000 3.010 122 K HA 0.175 4.448 4.320 -0.079 0.000 0.211 122 K C -0.680 175.843 176.600 -0.129 0.000 1.146 122 K CA -0.194 56.016 56.287 -0.128 0.000 1.070 122 K CB 0.418 32.869 32.500 -0.082 0.000 0.908 122 K HN -0.089 nan 8.250 nan 0.000 0.463 123 D N 0.446 120.726 120.400 -0.199 0.000 2.772 123 D HA -0.213 4.380 4.640 -0.079 0.000 0.233 123 D C -0.532 175.783 176.300 0.024 0.000 1.143 123 D CA 0.936 54.875 54.000 -0.102 0.000 0.700 123 D CB -1.551 39.255 40.800 0.010 0.000 1.076 123 D HN 0.520 nan 8.370 nan 0.000 0.430 124 F N -3.133 116.773 119.950 -0.074 0.000 2.988 124 F HA -0.287 4.193 4.527 -0.078 0.000 0.287 124 F C 0.837 176.579 175.800 -0.097 0.000 0.781 124 F CA 0.038 57.973 58.000 -0.109 0.000 1.221 124 F CB -1.017 37.906 39.000 -0.128 0.000 1.392 124 F HN 0.184 nan 8.300 nan 0.000 0.425 125 I N 1.479 122.063 120.570 0.023 0.000 2.556 125 I HA 0.107 4.230 4.170 -0.079 0.000 0.284 125 I C 0.625 176.744 176.117 0.004 0.000 1.114 125 I CA -0.117 61.200 61.300 0.027 0.000 1.418 125 I CB 0.925 38.935 38.000 0.017 0.000 1.394 125 I HN -0.054 nan 8.210 nan 0.000 0.552 126 V N 7.193 127.120 119.914 0.021 0.000 2.455 126 V HA 0.220 4.293 4.120 -0.079 0.000 0.273 126 V C 0.602 176.717 176.094 0.035 0.000 1.045 126 V CA -0.247 62.059 62.300 0.010 0.000 0.976 126 V CB 0.981 32.821 31.823 0.028 0.000 0.993 126 V HN 0.837 nan 8.190 nan 0.000 0.475 127 D N 3.203 123.613 120.400 0.017 0.000 2.479 127 D HA 0.134 4.727 4.640 -0.079 0.000 0.218 127 D C 0.569 176.885 176.300 0.027 0.000 1.177 127 D CA 0.506 54.520 54.000 0.023 0.000 0.830 127 D CB 0.222 41.025 40.800 0.004 0.000 1.014 127 D HN 0.743 nan 8.370 nan 0.000 0.503 128 T N -3.381 111.197 114.554 0.039 0.000 2.942 128 T HA 0.642 4.945 4.350 -0.079 0.000 0.289 128 T C 0.680 175.414 174.700 0.057 0.000 1.044 128 T CA -0.134 61.995 62.100 0.047 0.000 1.023 128 T CB 2.094 71.000 68.868 0.064 0.000 1.123 128 T HN 0.496 nan 8.240 nan 0.000 0.512 129 G N 1.771 110.594 108.800 0.040 0.000 2.860 129 G HA2 -0.081 3.832 3.960 -0.079 0.000 0.553 129 G HA3 -0.081 3.832 3.960 -0.079 0.000 0.553 129 G C -2.096 172.732 174.900 -0.120 0.000 1.439 129 G CA -0.386 44.716 45.100 0.003 0.000 0.879 129 G HN 0.692 nan 8.290 nan 0.000 0.545 130 P HA 0.015 nan 4.420 nan 0.000 0.219 130 P C 1.190 178.050 177.300 -0.734 0.000 1.146 130 P CA 1.507 64.239 63.100 -0.613 0.000 0.808 130 P CB -0.070 31.041 31.700 -0.981 0.000 0.779 131 F N -1.652 118.203 119.950 -0.159 0.000 2.639 131 F HA 0.393 4.873 4.527 -0.079 0.000 0.300 131 F C 1.352 177.132 175.800 -0.034 0.000 1.109 131 F CA -0.851 56.995 58.000 -0.257 0.000 1.335 131 F CB -0.564 38.009 39.000 -0.712 0.000 1.014 131 F HN -0.195 nan 8.300 nan 0.000 0.537 132 A N 1.096 123.973 122.820 0.094 0.000 2.448 132 A HA 0.541 4.814 4.320 -0.079 0.000 0.239 132 A C 0.736 178.410 177.584 0.150 0.000 1.080 132 A CA -0.107 51.995 52.037 0.108 0.000 0.779 132 A CB -0.067 18.967 19.000 0.056 0.000 1.026 132 A HN 0.342 nan 8.150 nan 0.000 0.499 133 A N 0.099 122.996 122.820 0.129 0.000 2.540 133 A HA 0.483 4.756 4.320 -0.079 0.000 0.239 133 A C 1.560 179.200 177.584 0.094 0.000 1.061 133 A CA 0.886 52.998 52.037 0.125 0.000 0.758 133 A CB -0.721 18.331 19.000 0.086 0.000 0.991 133 A HN 2.738 nan 8.150 nan 0.000 0.502 134 G N 1.881 110.738 108.800 0.095 0.000 2.218 134 G HA2 -0.202 3.711 3.960 -0.079 0.000 0.216 134 G HA3 -0.202 3.711 3.960 -0.079 0.000 0.216 134 G C 0.879 175.823 174.900 0.074 0.000 0.994 134 G CA 0.496 45.635 45.100 0.065 0.000 0.637 134 G HN 0.786 nan 8.290 nan 0.000 0.505 135 R N -1.617 118.955 120.500 0.120 0.000 2.513 135 R HA 0.235 4.528 4.340 -0.079 0.000 0.245 135 R C -0.007 176.449 176.300 0.260 0.000 0.908 135 R CA 0.041 56.220 56.100 0.132 0.000 1.023 135 R CB 1.006 31.356 30.300 0.083 0.000 1.338 135 R HN 0.333 nan 8.270 nan 0.000 0.575 136 W N 1.472 122.797 121.300 0.042 0.000 2.756 136 W HA 0.364 4.977 4.660 -0.078 0.000 0.333 136 W C -1.507 175.042 176.519 0.050 0.000 1.025 136 W CA -0.320 57.066 57.345 0.069 0.000 1.246 136 W CB 1.933 31.496 29.460 0.171 0.000 1.358 136 W HN -0.292 nan 8.180 nan 0.000 0.444 137 T N 3.696 118.076 114.554 -0.290 0.000 2.909 137 T HA 0.542 4.844 4.350 -0.079 0.000 0.286 137 T C 0.157 174.676 174.700 -0.302 0.000 1.002 137 T CA 0.425 62.394 62.100 -0.219 0.000 1.074 137 T CB 1.286 70.025 68.868 -0.215 0.000 0.984 137 T HN 0.432 nan 8.240 nan 0.000 0.495 138 T N 0.854 115.346 114.554 -0.103 0.000 2.906 138 T HA 0.777 5.079 4.350 -0.079 0.000 0.295 138 T C -0.544 174.152 174.700 -0.007 0.000 1.075 138 T CA -0.976 61.101 62.100 -0.038 0.000 1.005 138 T CB 1.093 70.010 68.868 0.081 0.000 1.136 138 T HN 0.669 nan 8.240 nan 0.000 0.498 139 I N -0.880 119.703 120.570 0.021 0.000 2.608 139 I HA 0.733 4.856 4.170 -0.079 0.000 0.295 139 I C -0.882 175.266 176.117 0.052 0.000 1.049 139 I CA -1.167 60.150 61.300 0.029 0.000 1.063 139 I CB 2.083 40.097 38.000 0.024 0.000 1.248 139 I HN 0.732 nan 8.210 nan 0.000 0.424 140 D N 2.879 123.307 120.400 0.046 0.000 2.433 140 D HA 0.068 4.661 4.640 -0.079 0.000 0.255 140 D C 0.762 177.096 176.300 0.057 0.000 1.226 140 D CA -0.373 53.658 54.000 0.052 0.000 1.015 140 D CB 0.700 41.525 40.800 0.041 0.000 1.091 140 D HN 0.811 nan 8.370 nan 0.000 0.527 141 E N -1.097 119.138 120.200 0.058 0.000 2.267 141 E HA -0.264 4.038 4.350 -0.079 0.000 0.197 141 E C 1.551 178.183 176.600 0.054 0.000 0.998 141 E CA 1.102 57.538 56.400 0.061 0.000 0.830 141 E CB 0.037 29.770 29.700 0.055 0.000 0.751 141 E HN 0.473 nan 8.360 nan 0.000 0.491 142 Q N -1.403 118.423 119.800 0.044 0.000 2.432 142 Q HA 0.076 4.369 4.340 -0.079 0.000 0.205 142 Q C 1.244 177.265 176.000 0.037 0.000 0.945 142 Q CA 0.538 56.364 55.803 0.038 0.000 0.924 142 Q CB 0.695 29.452 28.738 0.031 0.000 1.016 142 Q HN 0.427 nan 8.270 nan 0.000 0.503 143 G N 0.771 109.594 108.800 0.039 0.000 2.176 143 G HA2 -0.182 3.730 3.960 -0.079 0.000 0.232 143 G HA3 -0.182 3.730 3.960 -0.079 0.000 0.232 143 G C -0.159 174.755 174.900 0.022 0.000 0.986 143 G CA -0.234 44.886 45.100 0.033 0.000 0.643 143 G HN 0.219 nan 8.290 nan 0.000 0.522 144 N N 1.026 119.739 118.700 0.022 0.000 2.472 144 N HA 0.526 5.218 4.740 -0.079 0.000 0.289 144 N C -2.887 172.631 175.510 0.013 0.000 1.156 144 N CA -1.603 51.456 53.050 0.015 0.000 0.940 144 N CB 1.113 39.609 38.487 0.015 0.000 1.200 144 N HN -0.048 nan 8.380 nan 0.000 0.511 145 P HA -0.023 nan 4.420 nan 0.000 0.261 145 P C 0.279 177.588 177.300 0.014 0.000 1.173 145 P CA 0.471 63.573 63.100 0.002 0.000 0.760 145 P CB 0.427 32.126 31.700 -0.003 0.000 0.783 146 S N 1.841 117.553 115.700 0.020 0.000 2.520 146 S HA 0.322 4.745 4.470 -0.079 0.000 0.219 146 S C 1.304 175.926 174.600 0.036 0.000 1.028 146 S CA 0.327 58.547 58.200 0.033 0.000 0.921 146 S CB -0.296 62.932 63.200 0.046 0.000 0.844 146 S HN 0.672 nan 8.310 nan 0.000 0.495 147 G N 0.584 109.404 108.800 0.032 0.000 2.203 147 G HA2 0.384 4.297 3.960 -0.079 0.000 0.231 147 G HA3 0.384 4.297 3.960 -0.079 0.000 0.231 147 G C 0.528 175.464 174.900 0.061 0.000 1.058 147 G CA -0.244 44.879 45.100 0.039 0.000 0.781 147 G HN 1.846 nan 8.290 nan 0.000 0.496 148 G N -1.397 107.455 108.800 0.087 0.000 2.697 148 G HA2 0.274 4.186 3.960 -0.079 0.000 0.684 148 G HA3 0.274 4.186 3.960 -0.079 0.000 0.684 148 G C -0.260 174.737 174.900 0.161 0.000 1.274 148 G CA -0.306 44.875 45.100 0.135 0.000 0.806 148 G HN 1.193 nan 8.290 nan 0.000 0.644 149 L N 0.781 122.142 121.223 0.230 0.000 2.467 149 L HA 0.525 4.818 4.340 -0.079 0.000 0.270 149 L C 0.566 177.510 176.870 0.122 0.000 1.205 149 L CA 0.183 55.146 54.840 0.205 0.000 0.828 149 L CB 0.571 42.764 42.059 0.223 0.000 1.101 149 L HN 0.672 nan 8.230 nan 0.000 0.479 150 K N 3.810 124.265 120.400 0.091 0.000 2.498 150 K HA 0.588 4.861 4.320 -0.079 0.000 0.254 150 K C -1.409 175.179 176.600 -0.019 0.000 0.933 150 K CA -0.853 55.462 56.287 0.046 0.000 0.806 150 K CB 2.699 35.235 32.500 0.061 0.000 1.301 150 K HN 0.551 nan 8.250 nan 0.000 0.432 151 R N 0.982 121.414 120.500 -0.112 0.000 2.740 151 R HA 0.390 4.683 4.340 -0.079 0.000 0.273 151 R C -1.191 174.863 176.300 -0.409 0.000 0.998 151 R CA -0.916 55.006 56.100 -0.297 0.000 0.900 151 R CB 2.274 32.275 30.300 -0.498 0.000 1.223 151 R HN 0.688 nan 8.270 nan 0.000 0.466 152 N N 1.954 120.325 118.700 -0.548 0.000 2.932 152 N HA 0.181 4.873 4.740 -0.079 0.000 0.242 152 N C -1.533 173.637 175.510 -0.567 0.000 1.351 152 N CA -0.223 52.471 53.050 -0.593 0.000 0.785 152 N CB 0.586 38.584 38.487 -0.816 0.000 1.501 152 N HN 0.179 nan 8.380 nan 0.000 0.584 153 F N 1.150 120.718 119.950 -0.638 0.000 2.443 153 F HA 0.330 4.812 4.527 -0.075 0.000 0.353 153 F C 1.904 177.070 175.800 -1.057 0.000 1.101 153 F CA 0.007 57.308 58.000 -1.164 0.000 1.226 153 F CB 0.872 39.109 39.000 -1.271 0.000 1.140 153 F HN 0.553 nan 8.300 nan 0.000 0.557 154 G N 1.995 109.997 108.800 -1.330 0.000 2.420 154 G HA2 -0.284 3.629 3.960 -0.079 0.000 0.305 154 G HA3 -0.284 3.629 3.960 -0.079 0.000 0.305 154 G C 1.090 175.838 174.900 -0.252 0.000 0.971 154 G CA 0.615 45.348 45.100 -0.612 0.000 0.843 154 G HN 1.071 nan 8.290 nan 0.000 0.512 155 A N -0.843 121.800 122.820 -0.296 0.000 2.235 155 A HA 0.452 4.724 4.320 -0.079 0.000 0.208 155 A C 1.659 179.152 177.584 -0.151 0.000 1.172 155 A CA 1.786 53.694 52.037 -0.214 0.000 0.786 155 A CB -0.132 18.681 19.000 -0.312 0.000 0.804 155 A HN 1.527 nan 8.150 nan 0.000 0.479 156 T N -4.243 110.235 114.554 -0.125 0.000 2.943 156 T HA 0.406 4.709 4.350 -0.079 0.000 0.284 156 T C 0.717 175.392 174.700 -0.043 0.000 1.015 156 T CA -0.384 61.666 62.100 -0.083 0.000 1.042 156 T CB 1.742 70.562 68.868 -0.080 0.000 1.055 156 T HN 0.179 nan 8.240 nan 0.000 0.500 157 K N 0.544 120.923 120.400 -0.036 0.000 2.097 157 K HA -0.075 4.197 4.320 -0.079 0.000 0.205 157 K C 1.950 178.539 176.600 -0.018 0.000 1.050 157 K CA 1.285 57.559 56.287 -0.021 0.000 0.938 157 K CB -0.008 32.478 32.500 -0.022 0.000 0.718 157 K HN 0.757 nan 8.250 nan 0.000 0.442 158 E N -0.631 119.553 120.200 -0.027 0.000 2.152 158 E HA -0.102 4.201 4.350 -0.079 0.000 0.192 158 E C 0.216 176.801 176.600 -0.024 0.000 0.983 158 E CA 0.835 57.217 56.400 -0.030 0.000 0.818 158 E CB 0.261 29.936 29.700 -0.041 0.000 0.758 158 E HN 0.259 nan 8.360 nan 0.000 0.467 159 A N 1.531 124.348 122.820 -0.005 0.000 3.410 159 A HA 0.215 4.488 4.320 -0.079 0.000 0.276 159 A C -2.026 175.638 177.584 0.133 0.000 0.995 159 A CA -0.866 51.193 52.037 0.037 0.000 0.934 159 A CB 0.409 19.424 19.000 0.024 0.000 1.191 159 A HN -0.065 nan 8.150 nan 0.000 0.511 160 P HA -0.031 nan 4.420 nan 0.000 0.226 160 P C 0.685 178.178 177.300 0.322 0.000 1.153 160 P CA 1.324 64.520 63.100 0.161 0.000 0.777 160 P CB 0.308 32.058 31.700 0.084 0.000 0.794 161 T N -0.958 113.732 114.554 0.225 0.000 2.916 161 T HA 0.516 4.819 4.350 -0.079 0.000 0.292 161 T C -0.482 174.105 174.700 -0.188 0.000 1.055 161 T CA -0.866 61.274 62.100 0.067 0.000 1.009 161 T CB 0.823 69.689 68.868 -0.003 0.000 1.118 161 T HN -0.235 nan 8.240 nan 0.000 0.497 162 L N 4.333 125.235 121.223 -0.535 0.000 2.439 162 L HA 0.461 4.753 4.340 -0.079 0.000 0.261 162 L C -1.691 174.954 176.870 -0.376 0.000 1.153 162 L CA -2.154 52.293 54.840 -0.655 0.000 0.808 162 L CB 0.842 42.402 42.059 -0.832 0.000 1.126 162 L HN 0.554 nan 8.230 nan 0.000 0.460 163 P HA 0.075 nan 4.420 nan 0.000 0.271 163 P C -0.574 176.695 177.300 -0.052 0.000 1.218 163 P CA -0.321 62.643 63.100 -0.228 0.000 0.780 163 P CB 0.749 32.240 31.700 -0.349 0.000 0.901 164 T N -0.243 114.299 114.554 -0.019 0.000 2.852 164 T HA 0.316 4.619 4.350 -0.079 0.000 0.281 164 T C 1.339 176.067 174.700 0.047 0.000 0.993 164 T CA -0.442 61.663 62.100 0.009 0.000 0.933 164 T CB 1.024 69.887 68.868 -0.007 0.000 1.187 164 T HN 0.223 nan 8.240 nan 0.000 0.559 165 R N 0.105 120.619 120.500 0.023 0.000 2.062 165 R HA -0.020 4.273 4.340 -0.079 0.000 0.229 165 R C 1.832 178.150 176.300 0.030 0.000 1.128 165 R CA 1.607 57.718 56.100 0.018 0.000 0.960 165 R CB -0.892 29.409 30.300 0.002 0.000 0.855 165 R HN 0.716 nan 8.270 nan 0.000 0.432 166 D N 0.614 121.029 120.400 0.025 0.000 2.133 166 D HA -0.167 4.425 4.640 -0.079 0.000 0.195 166 D C 1.264 177.589 176.300 0.041 0.000 0.997 166 D CA 1.459 55.477 54.000 0.029 0.000 0.840 166 D CB -0.310 40.502 40.800 0.019 0.000 0.947 166 D HN 0.282 nan 8.370 nan 0.000 0.452 167 D N -0.146 120.277 120.400 0.038 0.000 2.117 167 D HA -0.102 4.491 4.640 -0.079 0.000 0.197 167 D C 2.273 178.621 176.300 0.080 0.000 0.987 167 D CA 0.483 54.508 54.000 0.042 0.000 0.829 167 D CB -0.283 40.529 40.800 0.020 0.000 0.961 167 D HN 0.106 nan 8.370 nan 0.000 0.460 168 V N 0.905 120.879 119.914 0.100 0.000 2.358 168 V HA -0.191 3.882 4.120 -0.079 0.000 0.246 168 V C 2.395 178.570 176.094 0.134 0.000 1.047 168 V CA 0.969 63.344 62.300 0.125 0.000 1.035 168 V CB -0.239 31.631 31.823 0.078 0.000 0.658 168 V HN 0.123 nan 8.190 nan 0.000 0.452 169 L N 0.271 121.551 121.223 0.095 0.000 2.156 169 L HA -0.046 4.247 4.340 -0.079 0.000 0.208 169 L C 2.197 179.138 176.870 0.118 0.000 1.095 169 L CA 1.561 56.459 54.840 0.095 0.000 0.770 169 L CB -1.267 40.827 42.059 0.057 0.000 0.914 169 L HN 0.352 nan 8.230 nan 0.000 0.439 170 N N -0.434 118.329 118.700 0.105 0.000 2.188 170 N HA -0.087 4.606 4.740 -0.079 0.000 0.184 170 N C 1.817 177.422 175.510 0.158 0.000 1.018 170 N CA 1.333 54.447 53.050 0.106 0.000 0.858 170 N CB 0.022 38.551 38.487 0.070 0.000 0.989 170 N HN 0.332 nan 8.380 nan 0.000 0.426 171 A N 1.502 124.436 122.820 0.189 0.000 1.873 171 A HA -0.015 4.258 4.320 -0.079 0.000 0.215 171 A C 2.275 180.168 177.584 0.515 0.000 1.186 171 A CA 0.753 52.958 52.037 0.280 0.000 0.616 171 A CB -0.787 18.334 19.000 0.202 0.000 0.823 171 A HN 0.201 nan 8.150 nan 0.000 0.442 172 L N -0.738 120.767 121.223 0.470 0.000 2.447 172 L HA -0.184 4.109 4.340 -0.079 0.000 0.225 172 L C 2.049 179.181 176.870 0.437 0.000 1.148 172 L CA 1.221 56.353 54.840 0.486 0.000 0.808 172 L CB -0.311 41.927 42.059 0.299 0.000 0.928 172 L HN 0.378 nan 8.230 nan 0.000 0.448 173 K N -0.264 120.330 120.400 0.324 0.000 2.459 173 K HA 0.090 4.363 4.320 -0.079 0.000 0.193 173 K C 0.435 177.172 176.600 0.229 0.000 1.030 173 K CA 0.014 56.449 56.287 0.247 0.000 1.026 173 K CB 0.305 32.901 32.500 0.159 0.000 0.809 173 K HN 0.124 nan 8.250 nan 0.000 0.504 174 I N 2.002 122.753 120.570 0.301 0.000 2.598 174 I HA -0.071 4.052 4.170 -0.079 0.000 0.284 174 I C 1.231 177.435 176.117 0.146 0.000 1.140 174 I CA 0.789 62.240 61.300 0.252 0.000 1.420 174 I CB 0.901 39.104 38.000 0.338 0.000 1.387 174 I HN 0.046 nan 8.210 nan 0.000 0.553 175 T N 4.905 119.491 114.554 0.053 0.000 3.023 175 T HA -0.009 4.294 4.350 -0.079 0.000 0.266 175 T C 0.858 175.628 174.700 0.117 0.000 1.093 175 T CA 0.759 62.824 62.100 -0.059 0.000 1.129 175 T CB 0.046 68.920 68.868 0.010 0.000 0.899 175 T HN 0.476 nan 8.240 nan 0.000 0.491 176 Q N -0.148 119.790 119.800 0.230 0.000 2.312 176 Q HA 0.291 4.584 4.340 -0.079 0.000 0.263 176 Q C 0.098 176.292 176.000 0.322 0.000 0.995 176 Q CA -0.499 55.477 55.803 0.287 0.000 0.853 176 Q CB 1.664 30.498 28.738 0.160 0.000 1.300 176 Q HN 0.325 nan 8.270 nan 0.000 0.448 177 Y N 1.927 122.373 120.300 0.243 0.000 2.145 177 Y HA -0.189 4.309 4.550 -0.087 0.000 0.286 177 Y C 0.190 176.056 175.900 -0.056 0.000 1.145 177 Y CA 1.898 59.944 58.100 -0.089 0.000 1.148 177 Y CB 0.599 39.041 38.460 -0.030 0.000 0.981 177 Y HN 0.602 nan 8.280 nan 0.000 0.507 178 D N -1.704 118.758 120.400 0.103 0.000 2.622 178 D HA 0.285 4.878 4.640 -0.079 0.000 0.255 178 D C -1.440 174.967 176.300 0.178 0.000 1.246 178 D CA 0.112 54.149 54.000 0.062 0.000 0.795 178 D CB 1.834 42.746 40.800 0.186 0.000 1.369 178 D HN 0.133 nan 8.370 nan 0.000 0.425 179 T N -1.412 113.118 114.554 -0.041 0.000 2.906 179 T HA 0.742 5.045 4.350 -0.079 0.000 0.295 179 T C -2.831 171.330 174.700 -0.898 0.000 1.061 179 T CA -1.726 60.169 62.100 -0.342 0.000 1.000 179 T CB 2.200 70.936 68.868 -0.220 0.000 1.103 179 T HN 0.130 nan 8.240 nan 0.000 0.486 180 P HA 0.222 nan 4.420 nan 0.000 0.272 180 P C -1.948 174.915 177.300 -0.729 0.000 1.230 180 P CA -1.305 60.822 63.100 -1.621 0.000 0.788 180 P CB 0.032 31.064 31.700 -1.112 0.000 0.949 181 P HA -0.033 nan 4.420 nan 0.000 0.253 181 P C -0.733 176.323 177.300 -0.407 0.000 1.281 181 P CA 0.098 62.881 63.100 -0.528 0.000 0.792 181 P CB -0.679 30.898 31.700 -0.206 0.000 1.193 182 W N 0.466 121.744 121.300 -0.037 0.000 4.926 182 W HA -0.182 4.428 4.660 -0.082 0.000 0.401 182 W C -0.266 176.214 176.519 -0.065 0.000 1.555 182 W CA 0.363 57.685 57.345 -0.037 0.000 0.877 182 W CB -2.922 26.540 29.460 0.003 0.000 2.743 182 W HN 0.256 nan 8.180 nan 0.000 1.328 183 D N -2.133 118.266 120.400 -0.001 0.000 2.921 183 D HA 0.266 4.859 4.640 -0.079 0.000 0.329 183 D C 0.929 177.104 176.300 -0.208 0.000 1.293 183 D CA -0.383 53.565 54.000 -0.088 0.000 0.964 183 D CB -0.393 40.353 40.800 -0.090 0.000 1.435 183 D HN -0.026 nan 8.370 nan 0.000 0.548 184 M N -0.230 119.162 119.600 -0.346 0.000 2.337 184 M HA -0.145 4.287 4.480 -0.079 0.000 0.261 184 M C 1.110 177.241 176.300 -0.281 0.000 1.067 184 M CA 2.488 57.455 55.300 -0.555 0.000 1.074 184 M CB -0.233 31.971 32.600 -0.659 0.000 1.395 184 M HN 0.638 nan 8.290 nan 0.000 0.431 185 T N -3.145 111.294 114.554 -0.192 0.000 3.060 185 T HA 0.186 4.489 4.350 -0.079 0.000 0.249 185 T C 0.609 175.235 174.700 -0.124 0.000 1.079 185 T CA -0.080 61.942 62.100 -0.131 0.000 1.013 185 T CB -0.268 68.529 68.868 -0.118 0.000 0.975 185 T HN 0.239 nan 8.240 nan 0.000 0.518 186 S N 3.086 118.699 115.700 -0.144 0.000 2.626 186 S HA 0.078 4.500 4.470 -0.079 0.000 0.303 186 S C 0.239 174.768 174.600 -0.117 0.000 1.256 186 S CA -0.178 57.930 58.200 -0.154 0.000 1.069 186 S CB 0.221 63.327 63.200 -0.155 0.000 0.807 186 S HN 0.478 nan 8.310 nan 0.000 0.500 187 Q N 2.092 121.824 119.800 -0.113 0.000 2.205 187 Q HA 0.276 4.569 4.340 -0.079 0.000 0.249 187 Q C 0.280 176.243 176.000 -0.061 0.000 0.948 187 Q CA -0.613 55.143 55.803 -0.077 0.000 0.895 187 Q CB 0.369 29.065 28.738 -0.069 0.000 1.249 187 Q HN 0.720 nan 8.270 nan 0.000 0.458 188 N N -0.154 118.526 118.700 -0.032 0.000 2.708 188 N HA -0.192 4.501 4.740 -0.079 0.000 0.251 188 N C -0.920 174.589 175.510 -0.001 0.000 1.017 188 N CA 1.090 54.139 53.050 -0.002 0.000 0.742 188 N CB -0.920 37.570 38.487 0.004 0.000 0.943 188 N HN 0.402 nan 8.380 nan 0.000 0.539 189 S N -0.516 115.162 115.700 -0.038 0.000 2.520 189 S HA 0.384 4.807 4.470 -0.079 0.000 0.324 189 S C 0.750 175.275 174.600 -0.126 0.000 1.069 189 S CA -0.915 57.236 58.200 -0.082 0.000 1.121 189 S CB 0.212 63.334 63.200 -0.132 0.000 0.971 189 S HN 0.309 nan 8.310 nan 0.000 0.463 190 F N 6.183 125.964 119.950 -0.281 0.000 2.202 190 F HA -0.060 4.416 4.527 -0.085 0.000 0.301 190 F C 2.288 177.800 175.800 -0.479 0.000 1.082 190 F CA 1.720 59.490 58.000 -0.384 0.000 1.313 190 F CB -0.065 38.511 39.000 -0.707 0.000 1.024 190 F HN 0.615 nan 8.300 nan 0.000 0.495 191 R N 0.955 121.002 120.500 -0.756 0.000 2.061 191 R HA -0.208 4.084 4.340 -0.079 0.000 0.230 191 R C 2.007 178.015 176.300 -0.486 0.000 1.140 191 R CA 1.986 57.618 56.100 -0.781 0.000 0.940 191 R CB -1.444 28.358 30.300 -0.831 0.000 0.839 191 R HN 0.344 nan 8.270 nan 0.000 0.429 192 N N 0.512 119.014 118.700 -0.330 0.000 2.309 192 N HA -0.131 4.562 4.740 -0.079 0.000 0.182 192 N C 1.734 177.136 175.510 -0.180 0.000 1.018 192 N CA 1.005 53.944 53.050 -0.185 0.000 0.876 192 N CB -0.014 38.401 38.487 -0.121 0.000 0.972 192 N HN 0.226 nan 8.380 nan 0.000 0.434 193 Q N 0.214 119.864 119.800 -0.251 0.000 2.046 193 Q HA -0.046 4.247 4.340 -0.079 0.000 0.200 193 Q C 2.056 177.893 176.000 -0.272 0.000 0.975 193 Q CA 0.700 56.375 55.803 -0.213 0.000 0.836 193 Q CB -0.470 28.164 28.738 -0.172 0.000 0.896 193 Q HN 0.446 nan 8.270 nan 0.000 0.428 194 L N 0.585 121.535 121.223 -0.454 0.000 2.093 194 L HA -0.172 4.120 4.340 -0.079 0.000 0.208 194 L C 2.277 179.004 176.870 -0.239 0.000 1.085 194 L CA 1.243 55.858 54.840 -0.374 0.000 0.755 194 L CB -0.177 41.519 42.059 -0.605 0.000 0.904 194 L HN 0.312 nan 8.230 nan 0.000 0.435 195 E N -0.210 119.765 120.200 -0.374 0.000 2.153 195 E HA -0.150 4.153 4.350 -0.079 0.000 0.194 195 E C 1.022 177.368 176.600 -0.422 0.000 0.988 195 E CA 0.809 56.849 56.400 -0.600 0.000 0.811 195 E CB 0.054 29.341 29.700 -0.687 0.000 0.746 195 E HN 0.602 nan 8.360 nan 0.000 0.466 196 G N -0.548 108.061 108.800 -0.318 0.000 2.203 196 G HA2 -0.237 3.675 3.960 -0.079 0.000 0.231 196 G HA3 -0.237 3.675 3.960 -0.079 0.000 0.231 196 G C 0.200 174.850 174.900 -0.415 0.000 1.058 196 G CA 0.218 45.122 45.100 -0.327 0.000 0.781 196 G HN 0.283 nan 8.290 nan 0.000 0.496 197 F N -0.232 119.623 119.950 -0.160 0.000 2.619 197 F HA 0.380 4.859 4.527 -0.079 0.000 0.293 197 F C 1.671 177.407 175.800 -0.106 0.000 1.119 197 F CA -0.275 57.647 58.000 -0.130 0.000 1.445 197 F CB 0.185 39.100 39.000 -0.141 0.000 1.119 197 F HN 0.159 nan 8.300 nan 0.000 0.573 198 I N 1.651 122.242 120.570 0.036 0.000 2.578 198 I HA -0.056 4.066 4.170 -0.079 0.000 0.286 198 I C 0.231 176.333 176.117 -0.025 0.000 1.126 198 I CA 0.145 61.444 61.300 -0.002 0.000 1.380 198 I CB -1.136 36.849 38.000 -0.025 0.000 1.408 198 I HN 0.218 nan 8.210 nan 0.000 0.532 199 N N 3.129 121.819 118.700 -0.016 0.000 2.725 199 N HA -0.164 4.529 4.740 -0.079 0.000 0.251 199 N C 0.500 175.981 175.510 -0.049 0.000 1.031 199 N CA 0.705 53.739 53.050 -0.027 0.000 0.720 199 N CB -0.852 37.618 38.487 -0.029 0.000 0.930 199 N HN 0.908 nan 8.380 nan 0.000 0.543 200 G N 0.375 109.142 108.800 -0.055 0.000 2.634 200 G HA2 0.454 4.367 3.960 -0.079 0.000 0.255 200 G HA3 0.454 4.367 3.960 -0.079 0.000 0.255 200 G C -1.890 172.951 174.900 -0.099 0.000 1.205 200 G CA -0.704 44.329 45.100 -0.112 0.000 0.884 200 G HN 0.138 nan 8.290 nan 0.000 0.549 201 P HA 0.310 nan 4.420 nan 0.000 0.286 201 P C -1.069 176.118 177.300 -0.188 0.000 1.269 201 P CA -0.275 62.703 63.100 -0.203 0.000 0.787 201 P CB 1.810 33.389 31.700 -0.202 0.000 0.920 202 Q N 1.771 121.438 119.800 -0.222 0.000 2.416 202 Q HA 0.421 4.714 4.340 -0.079 0.000 0.279 202 Q C 1.247 177.105 176.000 -0.238 0.000 1.101 202 Q CA -1.083 54.602 55.803 -0.195 0.000 0.830 202 Q CB 2.085 30.736 28.738 -0.145 0.000 1.402 202 Q HN 0.414 nan 8.270 nan 0.000 0.445 203 L N 0.183 121.258 121.223 -0.246 0.000 4.830 203 L HA -0.491 3.802 4.340 -0.079 0.000 0.053 203 L C 2.028 178.665 176.870 -0.387 0.000 3.209 203 L CA 2.021 56.682 54.840 -0.297 0.000 1.500 203 L CB -1.414 40.579 42.059 -0.110 0.000 2.957 203 L HN 0.884 nan 8.230 nan 0.000 0.877 204 H N 0.659 119.583 119.070 -0.244 0.000 2.251 204 H HA -0.153 4.353 4.556 -0.082 0.000 0.294 204 H C 1.874 177.112 175.328 -0.151 0.000 1.078 204 H CA 2.729 58.730 56.048 -0.080 0.000 1.246 204 H CB -0.443 29.346 29.762 0.043 0.000 1.358 204 H HN 0.536 nan 8.280 nan 0.000 0.488 205 N N 0.211 118.792 118.700 -0.197 0.000 2.137 205 N HA -0.192 4.501 4.740 -0.079 0.000 0.190 205 N C 2.345 177.677 175.510 -0.297 0.000 1.017 205 N CA 0.917 53.783 53.050 -0.307 0.000 0.859 205 N CB -0.145 38.067 38.487 -0.459 0.000 1.002 205 N HN 0.382 nan 8.380 nan 0.000 0.428 206 R N 1.282 121.591 120.500 -0.319 0.000 2.092 206 R HA -0.077 4.216 4.340 -0.079 0.000 0.231 206 R C 1.843 177.957 176.300 -0.309 0.000 1.119 206 R CA 0.889 56.823 56.100 -0.277 0.000 0.970 206 R CB -0.089 30.038 30.300 -0.289 0.000 0.864 206 R HN 0.030 nan 8.270 nan 0.000 0.440 207 V N 0.751 120.331 119.914 -0.555 0.000 2.270 207 V HA -0.252 3.820 4.120 -0.079 0.000 0.245 207 V C 2.276 178.152 176.094 -0.365 0.000 1.043 207 V CA 1.910 63.814 62.300 -0.659 0.000 1.014 207 V CB -0.817 30.239 31.823 -1.279 0.000 0.645 207 V HN 0.465 nan 8.190 nan 0.000 0.447 208 H N 0.220 119.006 119.070 -0.473 0.000 2.319 208 H HA -0.136 4.373 4.556 -0.080 0.000 0.297 208 H C 2.653 177.922 175.328 -0.099 0.000 1.097 208 H CA 1.788 57.690 56.048 -0.244 0.000 1.285 208 H CB -0.047 29.561 29.762 -0.256 0.000 1.368 208 H HN 0.292 nan 8.280 nan 0.000 0.495 209 R N -0.089 120.414 120.500 0.004 0.000 2.081 209 R HA -0.170 4.123 4.340 -0.079 0.000 0.235 209 R C 2.280 178.598 176.300 0.029 0.000 1.131 209 R CA 0.986 57.083 56.100 -0.006 0.000 0.960 209 R CB -0.957 29.317 30.300 -0.043 0.000 0.856 209 R HN 0.413 nan 8.270 nan 0.000 0.436 210 W N 1.272 122.509 121.300 -0.106 0.000 2.333 210 W HA -0.218 4.399 4.660 -0.072 0.000 0.316 210 W C 2.115 178.660 176.519 0.042 0.000 1.215 210 W CA 1.461 58.776 57.345 -0.051 0.000 1.278 210 W CB -0.515 28.897 29.460 -0.080 0.000 1.154 210 W HN -0.222 nan 8.180 nan 0.000 0.486 211 V N 1.208 121.274 119.914 0.253 0.000 2.332 211 V HA -0.092 3.981 4.120 -0.079 0.000 0.248 211 V C 1.728 177.800 176.094 -0.037 0.000 1.055 211 V CA 1.874 64.292 62.300 0.195 0.000 1.038 211 V CB -1.764 30.259 31.823 0.334 0.000 0.651 211 V HN 0.614 nan 8.190 nan 0.000 0.450 212 G N -1.337 107.434 108.800 -0.048 0.000 2.698 212 G HA2 0.236 4.148 3.960 -0.079 0.000 0.233 212 G HA3 0.236 4.148 3.960 -0.079 0.000 0.233 212 G C 0.626 175.486 174.900 -0.068 0.000 1.352 212 G CA -0.234 44.797 45.100 -0.115 0.000 0.879 212 G HN 1.789 nan 8.290 nan 0.000 0.567 213 G N -1.856 106.880 108.800 -0.106 0.000 2.564 213 G HA2 -0.103 3.810 3.960 -0.079 0.000 0.273 213 G HA3 -0.103 3.810 3.960 -0.079 0.000 0.273 213 G C 0.895 175.813 174.900 0.030 0.000 1.242 213 G CA 1.439 46.516 45.100 -0.039 0.000 0.951 213 G HN 1.720 nan 8.290 nan 0.000 0.564 214 Q N -0.681 119.165 119.800 0.078 0.000 2.226 214 Q HA 0.183 4.476 4.340 -0.079 0.000 0.204 214 Q C 2.894 178.990 176.000 0.161 0.000 0.975 214 Q CA 1.753 57.625 55.803 0.115 0.000 0.866 214 Q CB -0.105 28.716 28.738 0.139 0.000 0.915 214 Q HN 0.517 nan 8.270 nan 0.000 0.440 215 M N -0.895 118.813 119.600 0.179 0.000 2.374 215 M HA -0.024 4.408 4.480 -0.079 0.000 0.264 215 M C 1.827 178.285 176.300 0.265 0.000 1.067 215 M CA 1.180 56.640 55.300 0.267 0.000 1.103 215 M CB -0.705 32.018 32.600 0.204 0.000 1.402 215 M HN 0.368 nan 8.290 nan 0.000 0.444 216 G N 0.189 109.068 108.800 0.132 0.000 2.484 216 G HA2 0.078 3.991 3.960 -0.079 0.000 0.218 216 G HA3 0.078 3.991 3.960 -0.079 0.000 0.218 216 G C 0.601 175.538 174.900 0.062 0.000 1.130 216 G CA 0.555 45.698 45.100 0.071 0.000 0.784 216 G HN 0.416 nan 8.290 nan 0.000 0.543 217 V N -1.460 118.507 119.914 0.087 0.000 2.444 217 V HA 0.515 4.588 4.120 -0.079 0.000 0.294 217 V C 1.258 177.412 176.094 0.100 0.000 1.022 217 V CA -0.944 61.393 62.300 0.061 0.000 0.850 217 V CB 1.301 33.155 31.823 0.051 0.000 0.992 217 V HN -0.052 nan 8.190 nan 0.000 0.426 218 V N 4.728 124.667 119.914 0.042 0.000 2.222 218 V HA -0.171 3.902 4.120 -0.079 0.000 0.252 218 V C 0.304 176.559 176.094 0.268 0.000 1.060 218 V CA 3.017 65.372 62.300 0.090 0.000 1.027 218 V CB -1.780 29.967 31.823 -0.127 0.000 0.644 218 V HN 0.871 nan 8.190 nan 0.000 0.448 219 P HA -0.184 nan 4.420 nan 0.000 0.217 219 P C 1.397 178.821 177.300 0.207 0.000 1.148 219 P CA 2.613 65.814 63.100 0.169 0.000 0.834 219 P CB -0.289 31.460 31.700 0.081 0.000 0.783 220 T N -5.369 109.280 114.554 0.158 0.000 3.054 220 T HA 0.509 4.812 4.350 -0.079 0.000 0.255 220 T C 1.827 176.593 174.700 0.110 0.000 1.035 220 T CA 0.380 62.556 62.100 0.126 0.000 0.941 220 T CB -0.429 68.504 68.868 0.108 0.000 1.026 220 T HN -0.014 nan 8.240 nan 0.000 0.533 221 A N 3.211 126.111 122.820 0.133 0.000 1.903 221 A HA -0.006 4.266 4.320 -0.079 0.000 0.219 221 A C 0.077 177.629 177.584 -0.054 0.000 1.191 221 A CA 1.627 53.780 52.037 0.193 0.000 0.638 221 A CB -1.802 17.517 19.000 0.532 0.000 0.823 221 A HN 0.487 nan 8.150 nan 0.000 0.451 222 P HA -0.132 nan 4.420 nan 0.000 0.224 222 P C 0.899 178.257 177.300 0.097 0.000 1.142 222 P CA 1.022 63.721 63.100 -0.669 0.000 0.778 222 P CB -0.275 31.021 31.700 -0.674 0.000 0.764 223 N N -0.736 118.088 118.700 0.206 0.000 2.443 223 N HA -0.102 4.591 4.740 -0.079 0.000 0.184 223 N C 0.355 176.157 175.510 0.487 0.000 1.037 223 N CA 0.985 54.273 53.050 0.396 0.000 0.896 223 N CB -0.250 38.401 38.487 0.272 0.000 0.959 223 N HN 0.205 nan 8.380 nan 0.000 0.442 224 D N -0.048 120.544 120.400 0.320 0.000 2.280 224 D HA 0.199 4.792 4.640 -0.079 0.000 0.236 224 D C -1.807 174.624 176.300 0.217 0.000 1.082 224 D CA -2.285 51.839 54.000 0.206 0.000 0.834 224 D CB 2.012 42.942 40.800 0.218 0.000 1.100 224 D HN -0.111 nan 8.370 nan 0.000 0.486 225 P HA -0.161 nan 4.420 nan 0.000 0.216 225 P C 1.600 179.060 177.300 0.267 0.000 1.150 225 P CA 1.004 64.144 63.100 0.066 0.000 0.837 225 P CB 0.146 31.404 31.700 -0.736 0.000 0.786 226 V N -3.174 116.823 119.914 0.137 0.000 2.546 226 V HA -0.294 3.778 4.120 -0.079 0.000 0.254 226 V C 2.042 178.362 176.094 0.376 0.000 1.076 226 V CA 1.611 64.023 62.300 0.186 0.000 1.087 226 V CB -2.087 29.811 31.823 0.123 0.000 0.674 226 V HN -0.012 nan 8.190 nan 0.000 0.470 227 F N 1.894 121.972 119.950 0.213 0.000 2.063 227 F HA -0.190 4.294 4.527 -0.072 0.000 0.298 227 F C 1.922 177.874 175.800 0.254 0.000 1.109 227 F CA 2.206 60.319 58.000 0.188 0.000 1.212 227 F CB -0.609 38.371 39.000 -0.033 0.000 0.973 227 F HN 0.213 nan 8.300 nan 0.000 0.480 228 F N -0.366 119.926 119.950 0.570 0.000 2.216 228 F HA -0.158 4.319 4.527 -0.083 0.000 0.300 228 F C 2.007 178.002 175.800 0.325 0.000 1.085 228 F CA 0.654 58.885 58.000 0.383 0.000 1.326 228 F CB -0.883 38.171 39.000 0.090 0.000 1.027 228 F HN 0.011 nan 8.300 nan 0.000 0.497 229 L N -0.746 120.775 121.223 0.497 0.000 2.109 229 L HA -0.170 4.123 4.340 -0.079 0.000 0.207 229 L C 2.557 179.695 176.870 0.446 0.000 1.086 229 L CA 1.577 56.661 54.840 0.406 0.000 0.760 229 L CB -1.332 40.911 42.059 0.306 0.000 0.910 229 L HN 0.285 nan 8.230 nan 0.000 0.437 230 H N -1.359 117.952 119.070 0.402 0.000 2.326 230 H HA -0.162 4.349 4.556 -0.074 0.000 0.301 230 H C 1.878 177.308 175.328 0.170 0.000 1.081 230 H CA 1.650 57.932 56.048 0.390 0.000 1.334 230 H CB 0.082 29.990 29.762 0.243 0.000 1.385 230 H HN 0.400 nan 8.280 nan 0.000 0.504 231 H N 0.078 119.024 119.070 -0.205 0.000 2.521 231 H HA 0.010 4.518 4.556 -0.079 0.000 0.286 231 H C 2.211 177.558 175.328 0.032 0.000 1.034 231 H CA 0.854 56.781 56.048 -0.202 0.000 1.278 231 H CB 0.106 29.808 29.762 -0.100 0.000 1.386 231 H HN 0.541 nan 8.280 nan 0.000 0.567 232 A N 1.075 124.036 122.820 0.235 0.000 1.929 232 A HA -0.184 4.089 4.320 -0.079 0.000 0.216 232 A C 2.339 179.966 177.584 0.073 0.000 1.176 232 A CA 1.555 53.767 52.037 0.290 0.000 0.628 232 A CB -0.372 18.864 19.000 0.393 0.000 0.816 232 A HN 0.344 nan 8.150 nan 0.000 0.444 233 N N 0.066 118.739 118.700 -0.046 0.000 2.084 233 N HA -0.128 4.565 4.740 -0.079 0.000 0.190 233 N C 1.496 176.810 175.510 -0.327 0.000 1.030 233 N CA 1.769 54.606 53.050 -0.356 0.000 0.849 233 N CB -0.323 37.821 38.487 -0.571 0.000 1.012 233 N HN 0.136 nan 8.380 nan 0.000 0.423 234 V N 0.524 120.334 119.914 -0.172 0.000 2.332 234 V HA -0.221 3.852 4.120 -0.079 0.000 0.248 234 V C 1.938 178.075 176.094 0.071 0.000 1.055 234 V CA 2.206 64.487 62.300 -0.031 0.000 1.038 234 V CB -0.779 30.995 31.823 -0.081 0.000 0.651 234 V HN 0.428 nan 8.190 nan 0.000 0.450 235 D N -0.140 120.332 120.400 0.121 0.000 2.144 235 D HA -0.226 4.367 4.640 -0.079 0.000 0.199 235 D C 2.339 178.706 176.300 0.112 0.000 0.984 235 D CA 1.450 55.631 54.000 0.301 0.000 0.834 235 D CB -0.170 40.878 40.800 0.414 0.000 0.955 235 D HN 0.323 nan 8.370 nan 0.000 0.465 236 R N 0.037 120.338 120.500 -0.331 0.000 2.075 236 R HA -0.054 4.238 4.340 -0.079 0.000 0.232 236 R C 2.334 178.416 176.300 -0.364 0.000 1.126 236 R CA 1.093 56.684 56.100 -0.850 0.000 0.963 236 R CB -0.305 29.079 30.300 -1.528 0.000 0.858 236 R HN 0.277 nan 8.270 nan 0.000 0.435 237 I N -0.221 120.245 120.570 -0.174 0.000 2.394 237 I HA -0.247 3.876 4.170 -0.079 0.000 0.251 237 I C 2.051 178.385 176.117 0.361 0.000 1.136 237 I CA 0.850 62.181 61.300 0.053 0.000 1.425 237 I CB -0.319 37.734 38.000 0.090 0.000 1.079 237 I HN 0.399 nan 8.210 nan 0.000 0.425 238 W N 1.888 123.312 121.300 0.206 0.000 2.443 238 W HA -0.045 4.566 4.660 -0.081 0.000 0.296 238 W C 2.502 179.177 176.519 0.260 0.000 1.202 238 W CA 1.127 58.698 57.345 0.377 0.000 1.312 238 W CB -0.539 29.129 29.460 0.347 0.000 1.120 238 W HN 0.067 nan 8.180 nan 0.000 0.536 239 A N 0.317 123.128 122.820 -0.016 0.000 1.883 239 A HA -0.212 4.061 4.320 -0.079 0.000 0.217 239 A C 2.128 179.672 177.584 -0.066 0.000 1.186 239 A CA 2.719 54.590 52.037 -0.276 0.000 0.624 239 A CB -1.229 17.460 19.000 -0.518 0.000 0.822 239 A HN 0.153 nan 8.150 nan 0.000 0.444 240 V N -2.202 117.710 119.914 -0.003 0.000 2.332 240 V HA -0.279 3.793 4.120 -0.079 0.000 0.248 240 V C 2.164 178.297 176.094 0.065 0.000 1.055 240 V CA 2.007 64.318 62.300 0.018 0.000 1.038 240 V CB -0.949 30.876 31.823 0.004 0.000 0.651 240 V HN 0.858 nan 8.190 nan 0.000 0.450 241 W N 0.638 121.906 121.300 -0.053 0.000 2.355 241 W HA -0.212 4.380 4.660 -0.115 0.000 0.309 241 W C 2.579 179.092 176.519 -0.011 0.000 1.206 241 W CA 1.942 59.223 57.345 -0.107 0.000 1.284 241 W CB -0.209 28.938 29.460 -0.521 0.000 1.145 241 W HN 0.214 nan 8.180 nan 0.000 0.502 242 Q N -0.002 119.987 119.800 0.314 0.000 2.135 242 Q HA -0.242 4.050 4.340 -0.079 0.000 0.204 242 Q C 2.160 178.117 176.000 -0.071 0.000 0.981 242 Q CA 2.247 58.138 55.803 0.148 0.000 0.856 242 Q CB -0.499 28.273 28.738 0.056 0.000 0.902 242 Q HN 0.445 nan 8.270 nan 0.000 0.425 243 I N 0.222 120.745 120.570 -0.078 0.000 2.252 243 I HA -0.271 3.852 4.170 -0.079 0.000 0.245 243 I C 2.113 178.099 176.117 -0.219 0.000 1.102 243 I CA 1.081 62.314 61.300 -0.112 0.000 1.385 243 I CB -0.224 37.735 38.000 -0.068 0.000 1.064 243 I HN 0.187 nan 8.210 nan 0.000 0.414 244 I N -0.359 120.007 120.570 -0.340 0.000 2.394 244 I HA -0.194 3.929 4.170 -0.079 0.000 0.251 244 I C 0.575 176.197 176.117 -0.825 0.000 1.136 244 I CA 1.012 61.968 61.300 -0.573 0.000 1.425 244 I CB -0.255 37.310 38.000 -0.725 0.000 1.079 244 I HN 0.235 nan 8.210 nan 0.000 0.425 245 H N 0.739 119.474 119.070 -0.558 0.000 2.718 245 H HA 0.370 4.879 4.556 -0.077 0.000 0.295 245 H C 0.428 175.516 175.328 -0.402 0.000 1.051 245 H CA -0.238 55.447 56.048 -0.605 0.000 1.260 245 H CB 1.226 30.284 29.762 -1.173 0.000 1.403 245 H HN 0.094 nan 8.280 nan 0.000 0.488 246 R N 1.164 121.560 120.500 -0.174 0.000 2.254 246 R HA 0.054 4.347 4.340 -0.079 0.000 0.193 246 R C 1.156 177.425 176.300 -0.051 0.000 0.929 246 R CA 0.091 56.132 56.100 -0.097 0.000 1.038 246 R CB 0.507 30.753 30.300 -0.090 0.000 1.009 246 R HN 0.321 nan 8.270 nan 0.000 0.512 247 N N 0.446 119.116 118.700 -0.051 0.000 2.494 247 N HA -0.051 4.642 4.740 -0.079 0.000 0.182 247 N C -0.186 175.327 175.510 0.005 0.000 1.076 247 N CA 0.755 53.794 53.050 -0.019 0.000 0.908 247 N CB 0.282 38.759 38.487 -0.017 0.000 0.967 247 N HN 0.139 nan 8.380 nan 0.000 0.449 248 Q N 0.500 120.296 119.800 -0.008 0.000 2.230 248 Q HA 0.292 4.584 4.340 -0.079 0.000 0.248 248 Q C -0.250 175.851 176.000 0.169 0.000 0.915 248 Q CA -0.094 55.754 55.803 0.075 0.000 0.900 248 Q CB 1.846 30.598 28.738 0.023 0.000 1.229 248 Q HN 0.132 nan 8.270 nan 0.000 0.439 249 N N 0.248 119.079 118.700 0.219 0.000 2.697 249 N HA 0.211 4.904 4.740 -0.079 0.000 0.272 249 N C -1.229 174.397 175.510 0.194 0.000 1.381 249 N CA -0.554 52.622 53.050 0.211 0.000 0.797 249 N CB 1.455 39.958 38.487 0.027 0.000 1.523 249 N HN 0.478 nan 8.380 nan 0.000 0.518 250 Y N 1.328 121.591 120.300 -0.061 0.000 2.890 250 Y HA -0.086 4.414 4.550 -0.083 0.000 0.341 250 Y C -0.112 175.680 175.900 -0.179 0.000 1.269 250 Y CA 1.129 59.037 58.100 -0.321 0.000 1.517 250 Y CB 0.401 38.765 38.460 -0.161 0.000 1.314 250 Y HN 0.300 nan 8.280 nan 0.000 0.622 251 Q N 6.776 126.102 119.800 -0.791 0.000 2.377 251 Q HA 0.352 4.645 4.340 -0.079 0.000 0.279 251 Q C -2.746 172.893 176.000 -0.602 0.000 1.049 251 Q CA -2.268 53.339 55.803 -0.327 0.000 0.825 251 Q CB 2.821 31.645 28.738 0.142 0.000 1.401 251 Q HN 0.424 nan 8.270 nan 0.000 0.404 252 P HA 0.144 nan 4.420 nan 0.000 0.277 252 P C -0.004 177.214 177.300 -0.138 0.000 1.240 252 P CA -0.324 62.359 63.100 -0.695 0.000 0.798 252 P CB 0.981 31.775 31.700 -1.511 0.000 0.979 253 M N 0.814 120.376 119.600 -0.063 0.000 2.334 253 M HA 0.040 4.473 4.480 -0.079 0.000 0.266 253 M C 0.915 177.255 176.300 0.067 0.000 1.082 253 M CA 1.646 56.971 55.300 0.042 0.000 1.141 253 M CB -0.913 31.680 32.600 -0.012 0.000 1.380 253 M HN 0.492 nan 8.290 nan 0.000 0.440 254 K N -2.288 118.113 120.400 0.002 0.000 2.658 254 K HA 0.365 4.638 4.320 -0.079 0.000 0.293 254 K C -0.647 175.956 176.600 0.005 0.000 1.026 254 K CA -0.660 55.643 56.287 0.026 0.000 0.871 254 K CB 0.733 33.271 32.500 0.063 0.000 1.524 254 K HN -0.104 nan 8.250 nan 0.000 0.400 255 N N -1.200 117.524 118.700 0.039 0.000 2.754 255 N HA -0.136 4.557 4.740 -0.079 0.000 0.248 255 N C -0.573 174.967 175.510 0.051 0.000 1.093 255 N CA 1.422 54.514 53.050 0.070 0.000 0.699 255 N CB -1.053 37.500 38.487 0.111 0.000 1.016 255 N HN 0.884 nan 8.380 nan 0.000 0.552 256 G N -1.189 107.573 108.800 -0.064 0.000 2.735 256 G HA2 0.764 4.677 3.960 -0.079 0.000 0.301 256 G HA3 0.764 4.677 3.960 -0.079 0.000 0.301 256 G C -2.832 172.062 174.900 -0.010 0.000 1.279 256 G CA -1.207 43.788 45.100 -0.174 0.000 1.019 256 G HN -0.038 nan 8.290 nan 0.000 0.497 257 P HA 0.234 nan 4.420 nan 0.000 0.275 257 P C -0.486 176.885 177.300 0.119 0.000 1.228 257 P CA -0.538 62.620 63.100 0.097 0.000 0.786 257 P CB 0.573 32.329 31.700 0.093 0.000 0.927 258 F N 2.265 122.237 119.950 0.036 0.000 2.623 258 F HA 0.278 4.759 4.527 -0.076 0.000 0.383 258 F C 1.550 177.416 175.800 0.110 0.000 1.077 258 F CA 2.098 60.138 58.000 0.065 0.000 1.268 258 F CB -0.373 38.670 39.000 0.072 0.000 1.053 258 F HN 0.688 nan 8.300 nan 0.000 0.571 259 G N 3.984 112.418 108.800 -0.611 0.000 2.195 259 G HA2 -0.231 3.682 3.960 -0.079 0.000 0.224 259 G HA3 -0.231 3.682 3.960 -0.079 0.000 0.224 259 G C 0.670 175.514 174.900 -0.093 0.000 0.990 259 G CA 0.288 45.183 45.100 -0.342 0.000 0.639 259 G HN 0.559 nan 8.290 nan 0.000 0.514 260 Q N -0.035 119.732 119.800 -0.054 0.000 2.214 260 Q HA 0.203 4.496 4.340 -0.079 0.000 0.229 260 Q C 0.617 176.662 176.000 0.076 0.000 0.835 260 Q CA 0.153 55.982 55.803 0.043 0.000 0.953 260 Q CB 0.372 29.119 28.738 0.016 0.000 1.131 260 Q HN 0.672 nan 8.270 nan 0.000 0.501 261 N N 0.264 118.972 118.700 0.014 0.000 2.493 261 N HA 0.094 4.786 4.740 -0.079 0.000 0.275 261 N C 0.353 175.933 175.510 0.116 0.000 1.186 261 N CA -0.371 52.728 53.050 0.083 0.000 0.978 261 N CB 0.574 39.091 38.487 0.049 0.000 1.184 261 N HN -0.146 nan 8.380 nan 0.000 0.487 262 F N 1.044 120.997 119.950 0.006 0.000 2.141 262 F HA -0.181 4.296 4.527 -0.082 0.000 0.300 262 F C 1.206 176.901 175.800 -0.175 0.000 1.079 262 F CA 1.725 59.617 58.000 -0.181 0.000 1.264 262 F CB 0.189 39.182 39.000 -0.011 0.000 1.011 262 F HN 0.432 nan 8.300 nan 0.000 0.487 263 R N -0.300 120.140 120.500 -0.099 0.000 2.577 263 R HA 0.137 4.429 4.340 -0.079 0.000 0.344 263 R C -0.606 175.632 176.300 -0.103 0.000 1.037 263 R CA -0.300 55.686 56.100 -0.189 0.000 1.102 263 R CB 0.146 30.400 30.300 -0.077 0.000 1.313 263 R HN 0.108 nan 8.270 nan 0.000 0.561 264 D N 1.874 122.202 120.400 -0.119 0.000 2.283 264 D HA 0.203 4.795 4.640 -0.079 0.000 0.248 264 D C -2.390 173.788 176.300 -0.203 0.000 1.072 264 D CA -2.014 51.877 54.000 -0.183 0.000 0.929 264 D CB 1.080 41.651 40.800 -0.382 0.000 1.182 264 D HN -0.154 nan 8.370 nan 0.000 0.433 265 P HA 0.211 nan 4.420 nan 0.000 0.275 265 P C -0.462 176.771 177.300 -0.112 0.000 1.228 265 P CA -0.143 62.898 63.100 -0.098 0.000 0.786 265 P CB 0.559 32.259 31.700 -0.000 0.000 0.927 266 M N 2.791 122.383 119.600 -0.013 0.000 2.055 266 M HA 0.240 4.673 4.480 -0.079 0.000 0.347 266 M C -0.267 176.033 176.300 -0.000 0.000 1.123 266 M CA -0.771 54.573 55.300 0.072 0.000 1.035 266 M CB 0.462 33.166 32.600 0.175 0.000 1.484 266 M HN 0.353 nan 8.290 nan 0.000 0.428 267 Y N 7.162 127.341 120.300 -0.203 0.000 2.702 267 Y HA 0.051 4.553 4.550 -0.079 0.000 0.336 267 Y C -1.495 174.127 175.900 -0.463 0.000 1.235 267 Y CA -0.550 57.274 58.100 -0.460 0.000 1.492 267 Y CB 0.723 38.644 38.460 -0.897 0.000 1.308 267 Y HN 0.468 nan 8.280 nan 0.000 0.589 268 P HA -0.014 nan 4.420 nan 0.000 0.255 268 P C -0.503 176.176 177.300 -1.035 0.000 1.301 268 P CA 0.500 62.476 63.100 -1.873 0.000 0.817 268 P CB 0.091 30.791 31.700 -1.667 0.000 1.259 269 W N 0.193 121.194 121.300 -0.498 0.000 2.615 269 W HA 0.336 4.948 4.660 -0.080 0.000 0.423 269 W C 1.258 177.638 176.519 -0.231 0.000 1.666 269 W CA -0.675 56.441 57.345 -0.382 0.000 1.717 269 W CB -0.545 28.641 29.460 -0.457 0.000 1.696 269 W HN -0.129 nan 8.180 nan 0.000 0.701 270 N N -0.753 118.004 118.700 0.096 0.000 2.322 270 N HA -0.073 4.620 4.740 -0.079 0.000 0.181 270 N C 0.628 176.132 175.510 -0.009 0.000 1.088 270 N CA 0.090 53.157 53.050 0.028 0.000 0.885 270 N CB 0.524 39.019 38.487 0.013 0.000 1.013 270 N HN 0.211 nan 8.380 nan 0.000 0.472 271 T N 0.923 115.461 114.554 -0.026 0.000 2.940 271 T HA 0.074 4.377 4.350 -0.079 0.000 0.309 271 T C 0.384 175.032 174.700 -0.086 0.000 1.056 271 T CA -0.119 61.923 62.100 -0.097 0.000 1.137 271 T CB 0.799 69.544 68.868 -0.205 0.000 0.976 271 T HN 0.129 nan 8.240 nan 0.000 0.547 272 T N 2.414 116.883 114.554 -0.143 0.000 2.950 272 T HA 0.546 4.849 4.350 -0.079 0.000 0.288 272 T C -2.000 172.549 174.700 -0.252 0.000 1.035 272 T CA -2.014 59.971 62.100 -0.193 0.000 1.028 272 T CB 1.483 70.201 68.868 -0.249 0.000 1.109 272 T HN 0.308 nan 8.240 nan 0.000 0.514 273 P HA -0.168 nan 4.420 nan 0.000 0.216 273 P C 1.446 178.501 177.300 -0.408 0.000 1.157 273 P CA 1.382 64.246 63.100 -0.393 0.000 0.880 273 P CB 0.095 31.303 31.700 -0.818 0.000 0.791 274 E N -0.464 119.253 120.200 -0.804 0.000 2.070 274 E HA -0.265 4.038 4.350 -0.079 0.000 0.197 274 E C 1.485 177.877 176.600 -0.346 0.000 1.004 274 E CA 1.525 57.390 56.400 -0.892 0.000 0.805 274 E CB -0.474 28.462 29.700 -1.272 0.000 0.744 274 E HN 0.168 nan 8.360 nan 0.000 0.451 275 D N -0.274 119.951 120.400 -0.292 0.000 2.228 275 D HA -0.157 4.436 4.640 -0.079 0.000 0.203 275 D C 1.589 177.827 176.300 -0.103 0.000 0.988 275 D CA 1.608 55.505 54.000 -0.172 0.000 0.864 275 D CB 0.136 40.837 40.800 -0.165 0.000 0.928 275 D HN 0.313 nan 8.370 nan 0.000 0.469 276 V N -3.397 116.477 119.914 -0.065 0.000 3.159 276 V HA 0.207 4.280 4.120 -0.079 0.000 0.333 276 V C 1.593 177.726 176.094 0.066 0.000 1.424 276 V CA -0.275 62.036 62.300 0.019 0.000 1.125 276 V CB 0.544 32.410 31.823 0.072 0.000 1.075 276 V HN -0.161 nan 8.190 nan 0.000 0.482 277 M N 2.005 121.639 119.600 0.058 0.000 2.149 277 M HA 0.074 4.506 4.480 -0.079 0.000 0.261 277 M C 0.983 177.276 176.300 -0.012 0.000 1.064 277 M CA 1.352 56.716 55.300 0.108 0.000 1.102 277 M CB -1.137 31.598 32.600 0.226 0.000 1.369 277 M HN 0.691 nan 8.290 nan 0.000 0.408 278 N N 0.134 118.819 118.700 -0.025 0.000 2.485 278 N HA 0.074 4.767 4.740 -0.079 0.000 0.243 278 N C 0.611 176.042 175.510 -0.130 0.000 0.987 278 N CA -0.042 52.959 53.050 -0.082 0.000 0.940 278 N CB 0.412 38.848 38.487 -0.085 0.000 1.122 278 N HN 0.328 nan 8.380 nan 0.000 0.509 279 H N 2.135 121.050 119.070 -0.257 0.000 2.470 279 H HA 0.175 4.689 4.556 -0.070 0.000 0.289 279 H C 1.706 176.704 175.328 -0.550 0.000 1.033 279 H CA 0.927 56.742 56.048 -0.388 0.000 1.331 279 H CB 0.255 29.761 29.762 -0.427 0.000 1.414 279 H HN 0.386 nan 8.280 nan 0.000 0.545 280 R N 0.536 120.423 120.500 -1.022 0.000 2.075 280 R HA -0.037 4.256 4.340 -0.079 0.000 0.232 280 R C 2.011 178.046 176.300 -0.442 0.000 1.126 280 R CA 1.200 56.831 56.100 -0.781 0.000 0.963 280 R CB -0.020 29.913 30.300 -0.612 0.000 0.858 280 R HN 0.131 nan 8.270 nan 0.000 0.435 281 K N 0.248 120.456 120.400 -0.319 0.000 2.211 281 K HA -0.050 4.223 4.320 -0.079 0.000 0.204 281 K C 1.388 177.906 176.600 -0.137 0.000 1.047 281 K CA 1.025 57.197 56.287 -0.190 0.000 0.935 281 K CB -0.067 32.351 32.500 -0.136 0.000 0.728 281 K HN 0.181 nan 8.250 nan 0.000 0.452 282 L N -1.481 119.656 121.223 -0.144 0.000 2.551 282 L HA 0.065 4.357 4.340 -0.079 0.000 0.228 282 L C 1.225 178.131 176.870 0.060 0.000 1.153 282 L CA 0.667 55.504 54.840 -0.005 0.000 0.851 282 L CB -0.213 41.926 42.059 0.133 0.000 0.959 282 L HN 0.493 nan 8.230 nan 0.000 0.451 283 G N -0.548 108.222 108.800 -0.050 0.000 2.176 283 G HA2 -0.296 3.617 3.960 -0.079 0.000 0.232 283 G HA3 -0.296 3.617 3.960 -0.079 0.000 0.232 283 G C 0.011 174.953 174.900 0.070 0.000 0.986 283 G CA 0.100 45.209 45.100 0.016 0.000 0.643 283 G HN 0.443 nan 8.290 nan 0.000 0.522 284 Y N -1.008 119.238 120.300 -0.090 0.000 2.638 284 Y HA 0.848 5.346 4.550 -0.086 0.000 0.339 284 Y C -0.085 175.742 175.900 -0.121 0.000 1.084 284 Y CA -1.098 56.948 58.100 -0.090 0.000 1.068 284 Y CB 1.646 40.057 38.460 -0.081 0.000 1.294 284 Y HN 1.035 nan 8.280 nan 0.000 0.480 285 V N -1.652 118.242 119.914 -0.034 0.000 3.202 285 V HA 0.657 4.730 4.120 -0.079 0.000 0.306 285 V C -1.800 174.255 176.094 -0.066 0.000 1.283 285 V CA -1.302 60.964 62.300 -0.057 0.000 1.065 285 V CB 1.732 33.537 31.823 -0.031 0.000 1.079 285 V HN 0.966 nan 8.190 nan 0.000 0.448 286 Y N 0.000 120.438 120.300 0.230 0.000 2.660 286 Y HA 0.000 4.521 4.550 -0.048 0.000 0.201 286 Y CA 0.000 58.239 58.100 0.231 0.000 1.940 286 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758