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 2p4o_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAGLPPIYAD KPIELAPAKI ITSFPVNTFL ENLASAPDGT IFVTNHEVGE DATA SEQUENCE IVSITPDGNQ QIHATVEGKV SGLAFTSNGD LVATGWNADS IPVVSLVKSD DATA SEQUENCE GTVETLLTLP DAIFLNGITP LSDTQYLTAD SYRGAIWLID VVQPSGSIWL DATA SEQUENCE EHPXLARSNS ESVFPAANGL KRFGNFLYVS NTEKXLLLRI PVDSTDKPGE DATA SEQUENCE PEIFVEQTNI DDFAFDVEGN LYGATHIYNS VVRIAPDRST TIIAQAEQGV DATA SEQUENCE IGSTAVAFGQ TEGDCTAIYV VTNGGXFLPP PTGVVPANVV RLEVGKPGYP DATA SEQUENCE LG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.547 174.600 -0.088 0.000 1.055 4 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 4 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 5 A N 1.251 124.034 122.820 -0.062 0.000 2.119 5 A HA 0.295 4.615 4.320 0.000 0.000 0.216 5 A C 1.986 179.540 177.584 -0.051 0.000 1.152 5 A CA 1.607 53.615 52.037 -0.047 0.000 0.708 5 A CB -0.921 18.060 19.000 -0.031 0.000 0.805 5 A HN 1.075 nan 8.150 nan 0.000 0.460 6 G N -0.121 108.640 108.800 -0.065 0.000 2.432 6 G HA2 -0.005 3.956 3.960 0.000 0.000 0.219 6 G HA3 -0.005 3.956 3.960 0.000 0.000 0.219 6 G C 0.712 175.564 174.900 -0.079 0.000 1.135 6 G CA 0.192 45.253 45.100 -0.065 0.000 0.767 6 G HN 0.435 nan 8.290 nan 0.000 0.550 7 L N 2.320 123.472 121.223 -0.117 0.000 2.410 7 L HA 0.212 4.553 4.340 0.000 0.000 0.273 7 L C -1.796 175.066 176.870 -0.013 0.000 1.144 7 L CA -1.706 53.053 54.840 -0.136 0.000 0.863 7 L CB 0.728 42.580 42.059 -0.344 0.000 1.140 7 L HN 0.009 nan 8.230 nan 0.000 0.463 8 P HA 0.036 nan 4.420 nan 0.000 0.262 8 P C -2.260 175.090 177.300 0.083 0.000 1.182 8 P CA -1.008 62.114 63.100 0.037 0.000 0.761 8 P CB -0.162 31.541 31.700 0.005 0.000 0.795 9 P HA 0.052 nan 4.420 nan 0.000 0.228 9 P C 1.132 178.383 177.300 -0.082 0.000 1.748 9 P CA -0.077 63.038 63.100 0.026 0.000 0.909 9 P CB -0.692 31.015 31.700 0.012 0.000 1.882 10 I N -3.914 116.508 120.570 -0.246 0.000 2.454 10 I HA -0.196 3.974 4.170 0.000 0.000 0.254 10 I C 0.582 176.395 176.117 -0.506 0.000 1.156 10 I CA 1.482 62.485 61.300 -0.495 0.000 1.433 10 I CB -0.888 36.612 38.000 -0.833 0.000 1.082 10 I HN -0.076 nan 8.210 nan 0.000 0.432 11 Y N 1.172 121.397 120.300 -0.126 0.000 2.555 11 Y HA 0.562 5.112 4.550 0.000 0.000 0.259 11 Y C 2.408 178.283 175.900 -0.041 0.000 1.179 11 Y CA -0.388 57.654 58.100 -0.098 0.000 1.230 11 Y CB -0.361 38.033 38.460 -0.110 0.000 1.146 11 Y HN 0.113 nan 8.280 nan 0.000 0.526 12 A N -0.037 122.827 122.820 0.074 0.000 1.940 12 A HA -0.173 4.147 4.320 0.000 0.000 0.219 12 A C 1.471 179.079 177.584 0.041 0.000 1.176 12 A CA 2.242 54.313 52.037 0.056 0.000 0.631 12 A CB -0.273 18.742 19.000 0.026 0.000 0.814 12 A HN 0.256 nan 8.150 nan 0.000 0.446 13 D N -0.437 119.980 120.400 0.029 0.000 2.395 13 D HA 0.093 4.734 4.640 0.000 0.000 0.213 13 D C -0.188 176.122 176.300 0.017 0.000 1.110 13 D CA 0.107 54.116 54.000 0.015 0.000 0.835 13 D CB 0.227 41.027 40.800 -0.000 0.000 0.965 13 D HN 0.184 nan 8.370 nan 0.000 0.505 14 K N 2.381 122.804 120.400 0.037 0.000 2.298 14 K HA 0.261 4.581 4.320 0.000 0.000 0.280 14 K C -2.118 174.481 176.600 -0.000 0.000 1.032 14 K CA -1.830 54.469 56.287 0.019 0.000 0.958 14 K CB 0.315 32.837 32.500 0.036 0.000 0.978 14 K HN 0.026 nan 8.250 nan 0.000 0.472 15 P HA 0.205 nan 4.420 nan 0.000 0.271 15 P C -0.305 176.980 177.300 -0.025 0.000 1.218 15 P CA -0.099 62.991 63.100 -0.016 0.000 0.780 15 P CB 0.559 32.247 31.700 -0.019 0.000 0.901 16 I N 1.584 122.143 120.570 -0.019 0.000 2.362 16 I HA 0.279 4.449 4.170 0.000 0.000 0.289 16 I C 0.669 176.776 176.117 -0.017 0.000 0.994 16 I CA -0.239 61.047 61.300 -0.022 0.000 1.158 16 I CB 1.439 39.431 38.000 -0.013 0.000 1.315 16 I HN 0.334 nan 8.210 nan 0.000 0.451 17 E N 8.140 128.328 120.200 -0.020 0.000 2.518 17 E HA 0.335 4.685 4.350 0.000 0.000 0.240 17 E C -1.336 175.259 176.600 -0.009 0.000 0.996 17 E CA -0.553 55.841 56.400 -0.011 0.000 0.768 17 E CB 1.071 30.766 29.700 -0.009 0.000 1.329 17 E HN 0.599 nan 8.360 nan 0.000 0.408 18 L N 3.187 124.405 121.223 -0.008 0.000 2.361 18 L HA 0.348 4.689 4.340 0.000 0.000 0.278 18 L C 0.661 177.526 176.870 -0.008 0.000 1.113 18 L CA -0.362 54.472 54.840 -0.009 0.000 0.849 18 L CB 0.976 43.030 42.059 -0.009 0.000 1.155 18 L HN 0.530 nan 8.230 nan 0.000 0.452 19 A N 6.314 129.127 122.820 -0.011 0.000 2.407 19 A HA 0.440 4.760 4.320 0.000 0.000 0.248 19 A C -2.166 175.402 177.584 -0.027 0.000 1.082 19 A CA -1.173 50.854 52.037 -0.018 0.000 0.785 19 A CB -0.342 18.642 19.000 -0.027 0.000 1.020 19 A HN 0.496 nan 8.150 nan 0.000 0.489 20 P HA 0.251 nan 4.420 nan 0.000 0.261 20 P C -0.503 176.768 177.300 -0.050 0.000 1.183 20 P CA 0.850 63.929 63.100 -0.034 0.000 0.761 20 P CB 0.528 32.208 31.700 -0.034 0.000 0.785 21 A N 3.406 126.203 122.820 -0.039 0.000 2.401 21 A HA 0.768 5.088 4.320 0.000 0.000 0.310 21 A C -0.683 176.881 177.584 -0.032 0.000 1.075 21 A CA -0.573 51.438 52.037 -0.044 0.000 0.746 21 A CB 1.482 20.464 19.000 -0.030 0.000 1.277 21 A HN 0.468 nan 8.150 nan 0.000 0.425 22 K N 2.346 122.726 120.400 -0.033 0.000 2.535 22 K HA 0.555 4.875 4.320 0.000 0.000 0.251 22 K C -1.758 174.847 176.600 0.008 0.000 0.942 22 K CA -0.532 55.748 56.287 -0.011 0.000 0.798 22 K CB 1.332 33.825 32.500 -0.012 0.000 1.267 22 K HN 0.652 nan 8.250 nan 0.000 0.434 23 I N 6.238 126.821 120.570 0.022 0.000 2.396 23 I HA 0.025 4.195 4.170 0.000 0.000 0.289 23 I C 1.125 177.272 176.117 0.050 0.000 1.056 23 I CA -0.512 60.814 61.300 0.043 0.000 1.365 23 I CB 0.756 38.781 38.000 0.041 0.000 1.407 23 I HN 0.678 nan 8.210 nan 0.000 0.509 24 I N 3.578 124.195 120.570 0.079 0.000 2.429 24 I HA 0.022 4.192 4.170 0.000 0.000 0.247 24 I C 1.134 177.278 176.117 0.045 0.000 1.099 24 I CA 1.271 62.619 61.300 0.081 0.000 1.422 24 I CB -0.513 37.573 38.000 0.144 0.000 1.112 24 I HN 0.555 nan 8.210 nan 0.000 0.430 25 T N -0.454 114.134 114.554 0.057 0.000 2.821 25 T HA 0.535 4.886 4.350 0.000 0.000 0.306 25 T C -1.211 173.520 174.700 0.051 0.000 1.313 25 T CA -0.302 61.800 62.100 0.004 0.000 1.012 25 T CB 1.641 70.473 68.868 -0.061 0.000 1.298 25 T HN 0.005 nan 8.240 nan 0.000 0.502 26 S N 0.960 116.641 115.700 -0.030 0.000 2.549 26 S HA 0.848 5.318 4.470 0.000 0.000 0.280 26 S C -1.612 172.954 174.600 -0.057 0.000 1.109 26 S CA -0.531 57.712 58.200 0.072 0.000 0.905 26 S CB 0.993 64.228 63.200 0.057 0.000 1.081 26 S HN 0.511 nan 8.310 nan 0.000 0.477 27 F N 1.465 121.438 119.950 0.038 0.000 2.594 27 F HA 0.606 5.133 4.527 0.000 0.000 0.335 27 F C -2.270 173.554 175.800 0.040 0.000 1.058 27 F CA -2.222 55.801 58.000 0.039 0.000 0.981 27 F CB 0.469 39.500 39.000 0.052 0.000 1.289 27 F HN 0.275 nan 8.300 nan 0.000 0.490 28 P HA 0.063 nan 4.420 nan 0.000 0.269 28 P C -0.638 176.742 177.300 0.134 0.000 1.215 28 P CA -0.240 62.941 63.100 0.134 0.000 0.780 28 P CB 0.366 32.130 31.700 0.107 0.000 0.898 29 V N 3.552 123.520 119.914 0.089 0.000 2.720 29 V HA -0.116 4.004 4.120 0.000 0.000 0.307 29 V C 1.412 177.544 176.094 0.063 0.000 1.071 29 V CA 1.031 63.372 62.300 0.069 0.000 1.199 29 V CB -0.816 31.032 31.823 0.042 0.000 0.900 29 V HN 0.826 nan 8.190 nan 0.000 0.494 30 N N 1.415 120.146 118.700 0.052 0.000 2.952 30 N HA -0.140 4.600 4.740 0.000 0.000 0.245 30 N C 0.242 175.803 175.510 0.085 0.000 1.029 30 N CA 1.081 54.155 53.050 0.039 0.000 0.870 30 N CB -0.590 37.909 38.487 0.020 0.000 1.121 30 N HN 0.788 nan 8.380 nan 0.000 0.559 31 T N 1.376 115.999 114.554 0.114 0.000 2.743 31 T HA 0.260 4.610 4.350 0.000 0.000 0.293 31 T C -0.220 174.590 174.700 0.184 0.000 0.945 31 T CA -0.189 61.985 62.100 0.124 0.000 1.030 31 T CB 0.653 69.584 68.868 0.106 0.000 0.912 31 T HN 0.118 nan 8.240 nan 0.000 0.483 32 F N 5.755 125.715 119.950 0.016 0.000 2.351 32 F HA 0.423 4.950 4.527 0.000 0.000 0.362 32 F C -0.506 175.283 175.800 -0.019 0.000 1.131 32 F CA -2.194 55.831 58.000 0.042 0.000 1.187 32 F CB -0.605 38.467 39.000 0.120 0.000 1.434 32 F HN 0.401 nan 8.300 nan 0.000 0.553 33 L N 5.704 126.989 121.223 0.103 0.000 2.361 33 L HA 0.176 4.516 4.340 0.000 0.000 0.278 33 L C 1.299 178.048 176.870 -0.201 0.000 1.113 33 L CA -0.057 54.694 54.840 -0.148 0.000 0.849 33 L CB 0.754 42.701 42.059 -0.186 0.000 1.155 33 L HN 0.453 nan 8.230 nan 0.000 0.452 34 E N 1.845 121.803 120.200 -0.402 0.000 2.290 34 E HA 0.158 4.508 4.350 0.000 0.000 0.197 34 E C 0.058 176.526 176.600 -0.220 0.000 0.948 34 E CA 0.408 56.517 56.400 -0.486 0.000 0.895 34 E CB 0.664 29.957 29.700 -0.679 0.000 0.865 34 E HN 0.628 nan 8.360 nan 0.000 0.486 35 N N -0.713 117.889 118.700 -0.162 0.000 3.179 35 N HA 0.344 5.084 4.740 0.000 0.000 0.250 35 N C -1.552 173.921 175.510 -0.061 0.000 1.507 35 N CA -0.422 52.570 53.050 -0.097 0.000 0.883 35 N CB 1.466 39.889 38.487 -0.107 0.000 1.435 35 N HN -0.015 nan 8.380 nan 0.000 0.532 36 L N -2.277 118.931 121.223 -0.025 0.000 2.653 36 L HA 0.989 5.329 4.340 0.000 0.000 0.257 36 L C -1.758 175.140 176.870 0.047 0.000 0.969 36 L CA -0.857 53.994 54.840 0.019 0.000 0.869 36 L CB 1.775 43.856 42.059 0.038 0.000 1.439 36 L HN 0.577 nan 8.230 nan 0.000 0.414 37 A N 1.224 124.105 122.820 0.101 0.000 2.455 37 A HA 0.792 5.112 4.320 0.000 0.000 0.300 37 A C -0.534 177.250 177.584 0.334 0.000 1.040 37 A CA -0.079 52.067 52.037 0.182 0.000 0.697 37 A CB 1.915 20.951 19.000 0.060 0.000 1.265 37 A HN 1.057 nan 8.150 nan 0.000 0.407 38 S N 1.271 117.156 115.700 0.308 0.000 2.554 38 S HA 0.779 5.249 4.470 0.000 0.000 0.278 38 S C 0.183 174.915 174.600 0.219 0.000 1.242 38 S CA 0.042 58.376 58.200 0.224 0.000 1.051 38 S CB 1.544 64.813 63.200 0.115 0.000 0.986 38 S HN 1.965 nan 8.310 nan 0.000 0.502 39 A N 3.212 126.102 122.820 0.115 0.000 2.303 39 A HA 0.714 5.034 4.320 0.000 0.000 0.317 39 A C -1.412 176.092 177.584 -0.133 0.000 1.149 39 A CA -2.228 49.706 52.037 -0.171 0.000 0.822 39 A CB 0.306 19.323 19.000 0.029 0.000 1.131 39 A HN 0.699 nan 8.150 nan 0.000 0.493 40 P HA -0.192 nan 4.420 nan 0.000 0.221 40 P C 0.247 177.509 177.300 -0.063 0.000 1.145 40 P CA 1.745 64.779 63.100 -0.110 0.000 0.795 40 P CB -0.122 31.501 31.700 -0.129 0.000 0.775 41 D N -1.990 118.374 120.400 -0.060 0.000 2.347 41 D HA 0.145 4.785 4.640 0.000 0.000 0.213 41 D C 1.518 177.802 176.300 -0.026 0.000 0.985 41 D CA 0.868 54.848 54.000 -0.033 0.000 0.879 41 D CB -0.570 40.216 40.800 -0.023 0.000 0.919 41 D HN 0.245 nan 8.370 nan 0.000 0.526 42 G N -0.931 107.850 108.800 -0.030 0.000 2.231 42 G HA2 -0.218 3.743 3.960 0.000 0.000 0.206 42 G HA3 -0.218 3.743 3.960 0.000 0.000 0.206 42 G C 0.384 175.230 174.900 -0.090 0.000 0.996 42 G CA -0.010 45.067 45.100 -0.039 0.000 0.645 42 G HN 0.359 nan 8.290 nan 0.000 0.498 43 T N 2.787 117.294 114.554 -0.079 0.000 2.884 43 T HA 0.556 4.906 4.350 0.000 0.000 0.298 43 T C 0.367 174.972 174.700 -0.158 0.000 0.998 43 T CA 0.200 62.200 62.100 -0.167 0.000 1.124 43 T CB 1.282 70.029 68.868 -0.201 0.000 0.931 43 T HN 0.196 nan 8.240 nan 0.000 0.531 44 I N 3.909 124.307 120.570 -0.287 0.000 2.354 44 I HA 0.377 4.547 4.170 0.000 0.000 0.292 44 I C -0.468 175.486 176.117 -0.272 0.000 0.989 44 I CA -0.737 60.446 61.300 -0.195 0.000 1.188 44 I CB 0.891 38.710 38.000 -0.301 0.000 1.342 44 I HN 0.523 nan 8.210 nan 0.000 0.457 45 F N 5.853 125.796 119.950 -0.011 0.000 2.421 45 F HA 0.558 5.085 4.527 0.001 0.000 0.337 45 F C 0.494 176.270 175.800 -0.041 0.000 1.105 45 F CA -0.783 57.197 58.000 -0.033 0.000 1.049 45 F CB 1.703 40.647 39.000 -0.093 0.000 1.139 45 F HN 0.268 nan 8.300 nan 0.000 0.479 46 V N -0.685 119.298 119.914 0.115 0.000 3.001 46 V HA 0.829 4.949 4.120 0.000 0.000 0.314 46 V C -0.430 175.664 176.094 -0.000 0.000 1.099 46 V CA -0.913 61.402 62.300 0.026 0.000 0.989 46 V CB 1.660 33.468 31.823 -0.026 0.000 1.040 46 V HN 0.782 nan 8.190 nan 0.000 0.434 47 T N 0.677 115.189 114.554 -0.069 0.000 2.743 47 T HA 0.419 4.769 4.350 0.000 0.000 0.292 47 T C -0.204 174.410 174.700 -0.143 0.000 0.972 47 T CA -0.351 61.697 62.100 -0.087 0.000 0.967 47 T CB 0.569 69.375 68.868 -0.104 0.000 0.926 47 T HN 0.819 nan 8.240 nan 0.000 0.459 48 N N 1.695 120.331 118.700 -0.106 0.000 2.558 48 N HA 0.114 4.854 4.740 0.000 0.000 0.233 48 N C 0.788 176.275 175.510 -0.038 0.000 1.038 48 N CA -0.317 52.671 53.050 -0.104 0.000 0.934 48 N CB 0.445 38.894 38.487 -0.063 0.000 1.175 48 N HN 0.864 nan 8.380 nan 0.000 0.512 49 H N 3.059 122.028 119.070 -0.168 0.000 2.267 49 H HA -0.046 4.510 4.556 0.000 0.000 0.297 49 H C 0.921 176.240 175.328 -0.014 0.000 1.080 49 H CA 1.977 57.928 56.048 -0.162 0.000 1.278 49 H CB 0.584 30.107 29.762 -0.398 0.000 1.365 49 H HN 0.495 nan 8.280 nan 0.000 0.489 50 E N -0.033 120.188 120.200 0.035 0.000 2.150 50 E HA -0.085 4.266 4.350 0.000 0.000 0.193 50 E C 2.164 178.749 176.600 -0.025 0.000 0.985 50 E CA 1.349 57.755 56.400 0.009 0.000 0.814 50 E CB -0.143 29.641 29.700 0.139 0.000 0.752 50 E HN 0.608 nan 8.360 nan 0.000 0.466 51 V N -3.116 116.794 119.914 -0.006 0.000 3.621 51 V HA 0.434 4.554 4.120 0.000 0.000 0.285 51 V C 1.276 177.361 176.094 -0.015 0.000 1.346 51 V CA 0.411 62.713 62.300 0.003 0.000 1.104 51 V CB -0.216 31.627 31.823 0.033 0.000 0.913 51 V HN 0.180 nan 8.190 nan 0.000 0.432 52 G N 0.581 109.351 108.800 -0.051 0.000 2.225 52 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 52 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 52 G C -0.109 174.778 174.900 -0.022 0.000 1.024 52 G CA 0.653 45.723 45.100 -0.051 0.000 0.784 52 G HN 0.713 nan 8.290 nan 0.000 0.507 53 E N -0.700 119.497 120.200 -0.004 0.000 2.191 53 E HA 0.556 4.906 4.350 0.000 0.000 0.278 53 E C 0.276 176.900 176.600 0.040 0.000 0.972 53 E CA -0.757 55.659 56.400 0.028 0.000 0.804 53 E CB 1.383 31.116 29.700 0.056 0.000 1.110 53 E HN 0.341 nan 8.360 nan 0.000 0.394 54 I N 3.365 123.982 120.570 0.078 0.000 2.307 54 I HA 0.180 4.350 4.170 0.000 0.000 0.289 54 I C -0.609 175.645 176.117 0.228 0.000 1.021 54 I CA -0.743 60.642 61.300 0.141 0.000 1.224 54 I CB 1.064 39.165 38.000 0.169 0.000 1.376 54 I HN 0.154 nan 8.210 nan 0.000 0.470 55 V N 5.343 125.374 119.914 0.195 0.000 2.435 55 V HA 0.333 4.453 4.120 0.000 0.000 0.290 55 V C 0.347 176.485 176.094 0.072 0.000 1.030 55 V CA -0.602 61.807 62.300 0.181 0.000 0.881 55 V CB 1.666 33.639 31.823 0.251 0.000 0.983 55 V HN 0.847 nan 8.190 nan 0.000 0.445 56 S N 5.406 121.064 115.700 -0.071 0.000 2.554 56 S HA 0.789 5.260 4.470 0.000 0.000 0.278 56 S C -0.658 173.788 174.600 -0.257 0.000 1.242 56 S CA -0.605 57.313 58.200 -0.469 0.000 1.051 56 S CB 1.106 63.910 63.200 -0.660 0.000 0.986 56 S HN 0.507 nan 8.310 nan 0.000 0.502 57 I N 2.695 123.084 120.570 -0.302 0.000 2.439 57 I HA 0.287 4.457 4.170 0.000 0.000 0.285 57 I C 0.646 176.645 176.117 -0.197 0.000 1.021 57 I CA -0.606 60.590 61.300 -0.175 0.000 1.091 57 I CB 2.211 40.150 38.000 -0.102 0.000 1.242 57 I HN 0.881 nan 8.210 nan 0.000 0.439 58 T N 2.386 116.855 114.554 -0.142 0.000 2.788 58 T HA 0.287 4.637 4.350 0.000 0.000 0.287 58 T C -1.799 172.851 174.700 -0.084 0.000 1.007 58 T CA -1.410 60.623 62.100 -0.112 0.000 1.005 58 T CB 1.012 69.832 68.868 -0.080 0.000 1.012 58 T HN 0.281 nan 8.240 nan 0.000 0.530 59 P HA 0.042 nan 4.420 nan 0.000 0.216 59 P C 1.426 178.722 177.300 -0.007 0.000 1.150 59 P CA 1.754 64.841 63.100 -0.021 0.000 0.837 59 P CB -0.544 31.153 31.700 -0.006 0.000 0.786 60 D N -1.600 118.788 120.400 -0.019 0.000 2.348 60 D HA 0.131 4.772 4.640 0.000 0.000 0.216 60 D C 1.521 177.806 176.300 -0.024 0.000 0.970 60 D CA 1.081 55.071 54.000 -0.016 0.000 0.889 60 D CB -1.030 39.758 40.800 -0.020 0.000 0.912 60 D HN 0.297 nan 8.370 nan 0.000 0.524 61 G N -2.377 106.402 108.800 -0.035 0.000 2.163 61 G HA2 0.180 4.140 3.960 0.000 0.000 0.213 61 G HA3 0.180 4.140 3.960 0.000 0.000 0.213 61 G C 0.399 175.251 174.900 -0.080 0.000 0.991 61 G CA 0.879 45.951 45.100 -0.047 0.000 0.653 61 G HN 1.340 nan 8.290 nan 0.000 0.518 62 N N 0.133 118.788 118.700 -0.076 0.000 2.530 62 N HA 0.604 5.344 4.740 0.000 0.000 0.273 62 N C 0.149 175.599 175.510 -0.099 0.000 1.173 62 N CA 0.742 53.742 53.050 -0.084 0.000 0.967 62 N CB 0.269 38.719 38.487 -0.062 0.000 1.109 62 N HN 0.653 nan 8.380 nan 0.000 0.453 63 Q N -0.224 119.510 119.800 -0.111 0.000 2.337 63 Q HA 0.524 4.864 4.340 0.000 0.000 0.266 63 Q C -0.833 175.137 176.000 -0.051 0.000 1.023 63 Q CA -0.839 54.905 55.803 -0.098 0.000 0.829 63 Q CB 1.876 30.510 28.738 -0.174 0.000 1.306 63 Q HN 0.827 nan 8.270 nan 0.000 0.449 64 Q N 0.854 120.643 119.800 -0.019 0.000 2.359 64 Q HA 0.560 4.900 4.340 0.000 0.000 0.274 64 Q C -0.713 175.331 176.000 0.073 0.000 1.074 64 Q CA -0.828 54.988 55.803 0.021 0.000 0.810 64 Q CB 1.087 29.838 28.738 0.021 0.000 1.342 64 Q HN 0.723 nan 8.270 nan 0.000 0.427 65 I N 3.054 123.673 120.570 0.083 0.000 2.483 65 I HA 0.091 4.261 4.170 0.000 0.000 0.291 65 I C 1.511 177.711 176.117 0.139 0.000 1.112 65 I CA -0.044 61.321 61.300 0.109 0.000 1.350 65 I CB 0.230 38.274 38.000 0.073 0.000 1.419 65 I HN 0.940 nan 8.210 nan 0.000 0.523 66 H N 6.505 125.638 119.070 0.106 0.000 2.363 66 H HA 0.198 4.754 4.556 0.000 0.000 0.301 66 H C 0.453 175.836 175.328 0.092 0.000 1.074 66 H CA 1.348 57.484 56.048 0.146 0.000 1.354 66 H CB 0.424 30.374 29.762 0.314 0.000 1.397 66 H HN 0.668 nan 8.280 nan 0.000 0.516 67 A N -1.361 121.431 122.820 -0.048 0.000 2.610 67 A HA 0.610 4.930 4.320 0.000 0.000 0.291 67 A C -1.105 176.459 177.584 -0.033 0.000 1.086 67 A CA -0.258 51.698 52.037 -0.135 0.000 0.677 67 A CB 1.214 20.083 19.000 -0.219 0.000 1.278 67 A HN 0.224 nan 8.150 nan 0.000 0.414 68 T N 1.115 115.642 114.554 -0.046 0.000 3.011 68 T HA 0.574 4.925 4.350 0.000 0.000 0.303 68 T C -0.294 174.386 174.700 -0.033 0.000 0.997 68 T CA -0.204 61.881 62.100 -0.024 0.000 1.007 68 T CB 0.978 69.838 68.868 -0.013 0.000 1.017 68 T HN 1.680 nan 8.240 nan 0.000 0.443 69 V N 0.638 120.534 119.914 -0.030 0.000 2.837 69 V HA 0.620 4.740 4.120 0.000 0.000 0.310 69 V C 0.138 176.219 176.094 -0.021 0.000 1.059 69 V CA -1.027 61.254 62.300 -0.031 0.000 1.004 69 V CB 1.042 32.843 31.823 -0.036 0.000 1.045 69 V HN 0.838 nan 8.190 nan 0.000 0.465 70 E N 2.332 122.522 120.200 -0.017 0.000 2.351 70 E HA 0.466 4.816 4.350 0.000 0.000 0.266 70 E C 0.812 177.415 176.600 0.005 0.000 1.031 70 E CA 0.977 57.372 56.400 -0.008 0.000 0.911 70 E CB 0.544 30.238 29.700 -0.010 0.000 0.986 70 E HN 1.371 nan 8.360 nan 0.000 0.446 71 G N 3.780 112.587 108.800 0.012 0.000 2.503 71 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 71 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 71 G C -0.683 174.215 174.900 -0.002 0.000 1.179 71 G CA -0.496 44.627 45.100 0.039 0.000 0.944 71 G HN 0.459 nan 8.290 nan 0.000 0.580 72 K N -0.890 119.510 120.400 0.000 0.000 2.340 72 K HA 0.756 5.076 4.320 0.000 0.000 0.244 72 K C -1.154 175.368 176.600 -0.129 0.000 0.973 72 K CA -0.764 55.404 56.287 -0.198 0.000 0.828 72 K CB 3.042 35.275 32.500 -0.446 0.000 1.226 72 K HN 0.779 nan 8.250 nan 0.000 0.437 73 V N 0.691 120.506 119.914 -0.165 0.000 2.760 73 V HA 0.352 4.473 4.120 0.000 0.000 0.309 73 V C -0.324 175.785 176.094 0.025 0.000 1.077 73 V CA -0.012 62.254 62.300 -0.057 0.000 0.910 73 V CB 1.880 33.664 31.823 -0.065 0.000 1.008 73 V HN 0.956 nan 8.190 nan 0.000 0.424 74 S N 3.893 119.569 115.700 -0.039 0.000 3.889 74 S HA 0.482 4.952 4.470 0.000 0.000 0.185 74 S C 0.789 175.300 174.600 -0.148 0.000 0.937 74 S CA 0.604 58.748 58.200 -0.093 0.000 0.985 74 S CB 0.209 63.325 63.200 -0.140 0.000 1.299 74 S HN 1.243 nan 8.310 nan 0.000 0.673 75 G N 1.547 110.247 108.800 -0.166 0.000 2.448 75 G HA2 0.621 4.582 3.960 0.000 0.000 0.285 75 G HA3 0.621 4.582 3.960 0.000 0.000 0.285 75 G C -1.406 173.403 174.900 -0.152 0.000 1.176 75 G CA -0.332 44.677 45.100 -0.151 0.000 0.852 75 G HN 0.520 nan 8.290 nan 0.000 0.530 76 L N 0.340 121.476 121.223 -0.144 0.000 2.482 76 L HA 0.694 5.035 4.340 0.000 0.000 0.263 76 L C -0.314 176.457 176.870 -0.166 0.000 0.957 76 L CA -0.913 53.815 54.840 -0.187 0.000 0.836 76 L CB 2.336 44.282 42.059 -0.187 0.000 1.324 76 L HN 0.751 nan 8.230 nan 0.000 0.406 77 A N 2.345 125.031 122.820 -0.223 0.000 2.520 77 A HA 0.757 5.077 4.320 0.000 0.000 0.298 77 A C -1.385 176.072 177.584 -0.211 0.000 1.051 77 A CA -0.421 51.547 52.037 -0.115 0.000 0.690 77 A CB 1.196 20.224 19.000 0.047 0.000 1.281 77 A HN 0.424 nan 8.150 nan 0.000 0.402 78 F N 1.555 121.500 119.950 -0.009 0.000 2.459 78 F HA 0.434 4.961 4.527 0.000 0.000 0.346 78 F C 1.690 177.525 175.800 0.058 0.000 1.128 78 F CA 1.071 59.053 58.000 -0.029 0.000 1.268 78 F CB 1.451 40.435 39.000 -0.026 0.000 1.161 78 F HN 0.655 nan 8.300 nan 0.000 0.583 79 T N -1.124 113.569 114.554 0.232 0.000 2.927 79 T HA 0.477 4.827 4.350 0.000 0.000 0.281 79 T C 1.217 176.032 174.700 0.190 0.000 0.998 79 T CA -0.312 61.923 62.100 0.225 0.000 1.019 79 T CB 1.300 70.229 68.868 0.102 0.000 1.061 79 T HN 0.713 nan 8.240 nan 0.000 0.518 80 S N 0.565 116.354 115.700 0.147 0.000 2.402 80 S HA -0.111 4.359 4.470 0.000 0.000 0.233 80 S C 2.171 176.803 174.600 0.054 0.000 1.030 80 S CA 2.046 60.293 58.200 0.078 0.000 1.003 80 S CB -1.704 61.529 63.200 0.055 0.000 0.813 80 S HN 1.106 nan 8.310 nan 0.000 0.477 81 N N 0.277 119.014 118.700 0.062 0.000 2.461 81 N HA 0.382 5.122 4.740 0.000 0.000 0.188 81 N C 1.634 177.174 175.510 0.051 0.000 1.134 81 N CA 0.921 53.997 53.050 0.044 0.000 0.878 81 N CB -0.669 37.841 38.487 0.038 0.000 0.972 81 N HN 1.521 nan 8.380 nan 0.000 0.456 82 G N -0.370 108.482 108.800 0.087 0.000 2.141 82 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 82 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 82 G C -0.380 174.648 174.900 0.215 0.000 0.982 82 G CA 0.268 45.441 45.100 0.121 0.000 0.662 82 G HN 0.606 nan 8.290 nan 0.000 0.527 83 D N -0.406 120.075 120.400 0.134 0.000 2.451 83 D HA 0.638 5.278 4.640 0.000 0.000 0.259 83 D C 0.767 177.016 176.300 -0.086 0.000 1.201 83 D CA -0.094 53.924 54.000 0.030 0.000 1.028 83 D CB 1.039 41.834 40.800 -0.008 0.000 1.095 83 D HN 0.214 nan 8.370 nan 0.000 0.539 84 L N 0.455 121.524 121.223 -0.258 0.000 2.346 84 L HA 0.347 4.687 4.340 0.000 0.000 0.276 84 L C -0.517 176.160 176.870 -0.321 0.000 1.006 84 L CA -0.990 53.584 54.840 -0.445 0.000 0.817 84 L CB 2.043 43.751 42.059 -0.584 0.000 1.272 84 L HN 0.001 nan 8.230 nan 0.000 0.421 85 V N 1.940 121.631 119.914 -0.372 0.000 2.465 85 V HA 0.761 4.881 4.120 0.000 0.000 0.279 85 V C 0.255 176.168 176.094 -0.302 0.000 1.045 85 V CA -0.473 61.606 62.300 -0.369 0.000 0.938 85 V CB 1.157 32.626 31.823 -0.590 0.000 0.986 85 V HN 0.836 nan 8.190 nan 0.000 0.467 86 A N 3.225 125.905 122.820 -0.234 0.000 2.414 86 A HA 0.857 5.177 4.320 0.000 0.000 0.306 86 A C 0.020 177.503 177.584 -0.168 0.000 1.054 86 A CA -0.446 51.477 52.037 -0.190 0.000 0.724 86 A CB 1.772 20.677 19.000 -0.157 0.000 1.267 86 A HN 0.944 nan 8.150 nan 0.000 0.418 87 T N -0.477 113.977 114.554 -0.168 0.000 2.928 87 T HA 0.863 5.213 4.350 0.000 0.000 0.284 87 T C 0.357 174.967 174.700 -0.150 0.000 1.008 87 T CA 0.127 62.123 62.100 -0.174 0.000 1.057 87 T CB 1.702 70.435 68.868 -0.225 0.000 1.018 87 T HN 2.084 nan 8.240 nan 0.000 0.493 88 G N 0.041 108.772 108.800 -0.114 0.000 2.435 88 G HA2 0.454 4.415 3.960 0.000 0.000 0.296 88 G HA3 0.454 4.415 3.960 0.000 0.000 0.296 88 G C -2.402 172.607 174.900 0.182 0.000 1.240 88 G CA -0.930 44.155 45.100 -0.025 0.000 0.872 88 G HN 0.669 nan 8.290 nan 0.000 0.480 89 W N 1.747 123.046 121.300 -0.000 0.000 2.819 89 W HA 0.543 5.203 4.660 0.001 0.000 0.337 89 W C 0.148 176.659 176.519 -0.015 0.000 1.077 89 W CA -1.312 56.048 57.345 0.026 0.000 1.226 89 W CB 1.811 31.338 29.460 0.113 0.000 1.419 89 W HN 0.845 nan 8.180 nan 0.000 0.502 90 N N 0.823 119.594 118.700 0.117 0.000 2.322 90 N HA 0.327 5.067 4.740 0.000 0.000 0.270 90 N C 0.964 176.488 175.510 0.023 0.000 1.286 90 N CA 0.285 53.355 53.050 0.033 0.000 0.948 90 N CB -0.139 38.335 38.487 -0.022 0.000 1.164 90 N HN 0.356 nan 8.380 nan 0.000 0.551 91 A N -1.102 121.717 122.820 -0.003 0.000 2.070 91 A HA -0.136 4.185 4.320 0.000 0.000 0.220 91 A C 0.774 178.332 177.584 -0.044 0.000 1.159 91 A CA 1.509 53.543 52.037 -0.006 0.000 0.656 91 A CB -0.587 18.407 19.000 -0.010 0.000 0.800 91 A HN 0.690 nan 8.150 nan 0.000 0.453 92 D N -0.610 119.736 120.400 -0.090 0.000 2.342 92 D HA 0.225 4.865 4.640 0.000 0.000 0.221 92 D C 0.346 176.473 176.300 -0.287 0.000 1.101 92 D CA 0.726 54.640 54.000 -0.144 0.000 0.837 92 D CB 0.095 40.822 40.800 -0.121 0.000 0.938 92 D HN 0.210 nan 8.370 nan 0.000 0.508 93 S N -0.120 115.348 115.700 -0.387 0.000 3.586 93 S HA -0.149 4.321 4.470 0.000 0.000 0.309 93 S C 0.265 174.126 174.600 -1.232 0.000 1.195 93 S CA 0.126 57.702 58.200 -1.040 0.000 0.895 93 S CB -1.157 61.401 63.200 -1.070 0.000 0.983 93 S HN 0.308 nan 8.310 nan 0.000 0.563 94 I N 1.513 121.720 120.570 -0.605 0.000 2.359 94 I HA 0.376 4.546 4.170 0.000 0.000 0.294 94 I C -2.162 173.857 176.117 -0.163 0.000 0.987 94 I CA -2.702 58.381 61.300 -0.362 0.000 1.225 94 I CB 0.358 38.242 38.000 -0.193 0.000 1.366 94 I HN -0.164 nan 8.210 nan 0.000 0.466 95 P HA 0.121 nan 4.420 nan 0.000 0.266 95 P C -0.611 176.676 177.300 -0.022 0.000 1.195 95 P CA 0.108 63.281 63.100 0.121 0.000 0.768 95 P CB 0.696 32.414 31.700 0.031 0.000 0.838 96 V N 3.973 123.882 119.914 -0.008 0.000 2.841 96 V HA 0.295 4.415 4.120 0.000 0.000 0.310 96 V C -0.246 175.792 176.094 -0.093 0.000 1.090 96 V CA -0.735 61.530 62.300 -0.059 0.000 0.930 96 V CB 2.665 34.472 31.823 -0.027 0.000 1.014 96 V HN 0.151 nan 8.190 nan 0.000 0.425 97 V N 3.221 123.066 119.914 -0.114 0.000 2.370 97 V HA 0.559 4.680 4.120 0.000 0.000 0.283 97 V C 0.141 176.170 176.094 -0.108 0.000 1.023 97 V CA -0.115 62.110 62.300 -0.124 0.000 0.857 97 V CB 1.630 33.375 31.823 -0.131 0.000 0.985 97 V HN 0.928 nan 8.190 nan 0.000 0.443 98 S N 4.705 120.335 115.700 -0.117 0.000 2.568 98 S HA 0.743 5.213 4.470 0.000 0.000 0.302 98 S C -0.785 173.737 174.600 -0.129 0.000 1.082 98 S CA -0.547 57.590 58.200 -0.105 0.000 1.009 98 S CB 1.924 65.070 63.200 -0.090 0.000 1.069 98 S HN 0.541 nan 8.310 nan 0.000 0.500 99 L N 3.008 124.165 121.223 -0.110 0.000 2.287 99 L HA 0.598 4.938 4.340 0.000 0.000 0.287 99 L C -1.234 175.576 176.870 -0.100 0.000 1.022 99 L CA -0.379 54.390 54.840 -0.118 0.000 0.814 99 L CB 1.172 43.175 42.059 -0.094 0.000 1.217 99 L HN 0.450 nan 8.230 nan 0.000 0.420 100 V N 5.836 125.682 119.914 -0.113 0.000 2.328 100 V HA 0.454 4.575 4.120 0.000 0.000 0.278 100 V C 0.204 176.268 176.094 -0.049 0.000 1.021 100 V CA -0.953 61.296 62.300 -0.086 0.000 0.838 100 V CB 0.949 32.721 31.823 -0.085 0.000 0.999 100 V HN 0.615 nan 8.190 nan 0.000 0.447 101 K N 2.385 122.766 120.400 -0.032 0.000 2.138 101 K HA 0.260 4.580 4.320 0.000 0.000 0.251 101 K C 1.498 178.144 176.600 0.077 0.000 1.015 101 K CA 0.070 56.360 56.287 0.005 0.000 0.917 101 K CB 0.948 33.444 32.500 -0.006 0.000 1.021 101 K HN 0.715 nan 8.250 nan 0.000 0.485 102 S N -0.243 115.518 115.700 0.103 0.000 2.474 102 S HA -0.143 4.327 4.470 0.000 0.000 0.235 102 S C 0.845 175.580 174.600 0.224 0.000 0.997 102 S CA 1.221 59.536 58.200 0.192 0.000 0.949 102 S CB -0.343 62.932 63.200 0.124 0.000 0.766 102 S HN 0.639 nan 8.310 nan 0.000 0.517 103 D N 0.401 120.859 120.400 0.097 0.000 2.349 103 D HA 0.306 4.946 4.640 0.000 0.000 0.224 103 D C 1.390 177.669 176.300 -0.035 0.000 1.029 103 D CA 0.532 54.562 54.000 0.050 0.000 0.879 103 D CB -0.678 40.135 40.800 0.022 0.000 0.906 103 D HN 0.513 nan 8.370 nan 0.000 0.528 104 G N 0.014 108.718 108.800 -0.160 0.000 2.175 104 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 104 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 104 G C 0.471 175.238 174.900 -0.222 0.000 0.982 104 G CA 0.350 45.217 45.100 -0.388 0.000 0.641 104 G HN 0.763 nan 8.290 nan 0.000 0.527 105 T N -1.098 113.383 114.554 -0.123 0.000 2.897 105 T HA 0.653 5.003 4.350 0.000 0.000 0.294 105 T C 0.048 174.700 174.700 -0.080 0.000 1.004 105 T CA -0.333 61.717 62.100 -0.083 0.000 1.106 105 T CB 2.669 71.507 68.868 -0.050 0.000 0.949 105 T HN 0.774 nan 8.240 nan 0.000 0.520 106 V N 3.767 123.638 119.914 -0.071 0.000 2.459 106 V HA 0.529 4.649 4.120 0.000 0.000 0.295 106 V C 0.097 176.159 176.094 -0.053 0.000 1.029 106 V CA -0.831 61.429 62.300 -0.067 0.000 0.874 106 V CB 1.293 33.077 31.823 -0.065 0.000 0.985 106 V HN 1.098 nan 8.190 nan 0.000 0.438 107 E N 2.188 122.356 120.200 -0.054 0.000 2.248 107 E HA 0.518 4.868 4.350 0.000 0.000 0.267 107 E C -1.056 175.513 176.600 -0.052 0.000 0.877 107 E CA -0.700 55.672 56.400 -0.046 0.000 0.759 107 E CB 1.922 31.598 29.700 -0.040 0.000 1.182 107 E HN 0.451 nan 8.360 nan 0.000 0.418 108 T N 4.341 118.868 114.554 -0.045 0.000 2.737 108 T HA 0.155 4.505 4.350 0.000 0.000 0.296 108 T C 1.065 175.737 174.700 -0.046 0.000 0.922 108 T CA -0.254 61.817 62.100 -0.048 0.000 1.079 108 T CB 0.421 69.264 68.868 -0.041 0.000 0.892 108 T HN 0.487 nan 8.240 nan 0.000 0.514 109 L N 3.157 124.346 121.223 -0.056 0.000 2.084 109 L HA 0.294 4.634 4.340 0.000 0.000 0.202 109 L C 0.358 177.204 176.870 -0.041 0.000 1.074 109 L CA 1.000 55.811 54.840 -0.047 0.000 0.757 109 L CB -0.049 41.975 42.059 -0.058 0.000 0.918 109 L HN 0.422 nan 8.230 nan 0.000 0.444 110 L N -1.066 120.123 121.223 -0.055 0.000 2.455 110 L HA 0.397 4.737 4.340 0.000 0.000 0.264 110 L C -0.941 175.883 176.870 -0.076 0.000 0.968 110 L CA -0.375 54.429 54.840 -0.059 0.000 0.827 110 L CB 2.279 44.297 42.059 -0.069 0.000 1.317 110 L HN -0.200 nan 8.230 nan 0.000 0.407 111 T N 3.636 118.149 114.554 -0.068 0.000 2.797 111 T HA 0.630 4.980 4.350 0.000 0.000 0.279 111 T C -0.234 174.406 174.700 -0.099 0.000 0.991 111 T CA -0.327 61.725 62.100 -0.080 0.000 0.979 111 T CB 1.155 69.988 68.868 -0.059 0.000 0.943 111 T HN 0.314 nan 8.240 nan 0.000 0.444 112 L N 5.614 126.749 121.223 -0.146 0.000 2.457 112 L HA 0.298 4.639 4.340 0.000 0.000 0.252 112 L C -1.581 175.208 176.870 -0.136 0.000 1.132 112 L CA -1.849 52.865 54.840 -0.210 0.000 0.938 112 L CB 1.687 43.451 42.059 -0.491 0.000 1.246 112 L HN 0.403 nan 8.230 nan 0.000 0.476 113 P HA -0.125 nan 4.420 nan 0.000 0.230 113 P C 0.653 177.986 177.300 0.055 0.000 1.158 113 P CA 0.839 63.931 63.100 -0.014 0.000 0.769 113 P CB 0.494 32.188 31.700 -0.010 0.000 0.807 114 D N -0.457 120.014 120.400 0.119 0.000 2.340 114 D HA 0.153 4.794 4.640 0.000 0.000 0.220 114 D C 0.592 177.120 176.300 0.380 0.000 1.039 114 D CA -0.050 54.105 54.000 0.258 0.000 0.866 114 D CB -0.076 40.949 40.800 0.375 0.000 0.913 114 D HN 0.048 nan 8.370 nan 0.000 0.523 115 A N -0.451 122.482 122.820 0.188 0.000 2.281 115 A HA 0.623 4.943 4.320 0.000 0.000 0.329 115 A C 0.823 178.532 177.584 0.209 0.000 1.122 115 A CA -0.491 51.663 52.037 0.196 0.000 0.850 115 A CB 0.908 19.734 19.000 -0.290 0.000 1.207 115 A HN 0.129 nan 8.150 nan 0.000 0.495 116 I N -1.693 119.071 120.570 0.325 0.000 3.570 116 I HA 0.285 4.456 4.170 0.000 0.000 0.270 116 I C -0.540 176.005 176.117 0.714 0.000 1.162 116 I CA 0.662 62.217 61.300 0.425 0.000 1.413 116 I CB 0.537 38.791 38.000 0.422 0.000 1.437 116 I HN 0.511 nan 8.210 nan 0.000 0.457 117 F N 2.911 123.134 119.950 0.455 0.000 2.941 117 F HA 0.472 4.999 4.527 0.000 0.000 0.359 117 F C -1.022 174.891 175.800 0.189 0.000 1.231 117 F CA -0.755 57.474 58.000 0.381 0.000 1.089 117 F CB 0.966 40.224 39.000 0.429 0.000 1.407 117 F HN -0.246 nan 8.300 nan 0.000 0.538 118 L N 6.032 127.019 121.223 -0.392 0.000 2.361 118 L HA 0.221 4.561 4.340 0.000 0.000 0.278 118 L C 0.459 176.905 176.870 -0.707 0.000 1.113 118 L CA 0.077 54.677 54.840 -0.400 0.000 0.849 118 L CB 0.439 42.319 42.059 -0.299 0.000 1.155 118 L HN 0.670 nan 8.230 nan 0.000 0.452 119 N N 2.269 120.727 118.700 -0.404 0.000 2.137 119 N HA 0.184 4.925 4.740 0.000 0.000 0.170 119 N C 0.438 175.835 175.510 -0.188 0.000 1.308 119 N CA 0.303 53.152 53.050 -0.334 0.000 1.065 119 N CB 0.078 38.517 38.487 -0.080 0.000 1.282 119 N HN 0.556 nan 8.380 nan 0.000 0.393 120 G N 0.843 109.585 108.800 -0.096 0.000 2.554 120 G HA2 0.402 4.362 3.960 0.000 0.000 0.238 120 G HA3 0.402 4.362 3.960 0.000 0.000 0.238 120 G C -0.482 174.376 174.900 -0.069 0.000 1.259 120 G CA -0.070 44.979 45.100 -0.086 0.000 0.843 120 G HN 0.477 nan 8.290 nan 0.000 0.582 121 I N 0.107 120.639 120.570 -0.063 0.000 2.656 121 I HA 0.643 4.813 4.170 0.000 0.000 0.292 121 I C -0.670 175.461 176.117 0.025 0.000 1.144 121 I CA -0.444 60.843 61.300 -0.021 0.000 1.038 121 I CB 2.500 40.466 38.000 -0.056 0.000 1.244 121 I HN 0.602 nan 8.210 nan 0.000 0.420 122 T N 6.957 121.559 114.554 0.080 0.000 2.923 122 T HA 0.568 4.918 4.350 0.000 0.000 0.311 122 T C -2.868 171.899 174.700 0.111 0.000 1.183 122 T CA -1.388 60.773 62.100 0.102 0.000 1.020 122 T CB 2.090 70.981 68.868 0.038 0.000 1.165 122 T HN 0.288 nan 8.240 nan 0.000 0.482 123 P HA 0.215 nan 4.420 nan 0.000 0.268 123 P C 0.019 177.142 177.300 -0.294 0.000 1.205 123 P CA -0.277 62.601 63.100 -0.370 0.000 0.771 123 P CB 0.673 32.231 31.700 -0.237 0.000 0.858 124 L N 2.549 123.526 121.223 -0.411 0.000 2.445 124 L HA 0.220 4.560 4.340 0.000 0.000 0.207 124 L C 0.625 177.365 176.870 -0.217 0.000 1.053 124 L CA 1.432 56.114 54.840 -0.263 0.000 0.841 124 L CB -0.081 41.811 42.059 -0.278 0.000 1.074 124 L HN 0.535 nan 8.230 nan 0.000 0.479 125 S N -3.064 112.466 115.700 -0.284 0.000 2.880 125 S HA 0.351 4.822 4.470 0.000 0.000 0.308 125 S C 0.251 174.713 174.600 -0.230 0.000 1.195 125 S CA -0.269 57.816 58.200 -0.192 0.000 0.866 125 S CB 0.235 63.365 63.200 -0.117 0.000 1.254 125 S HN 0.030 nan 8.310 nan 0.000 0.571 126 D N 1.968 122.296 120.400 -0.120 0.000 2.116 126 D HA -0.057 4.583 4.640 0.000 0.000 0.193 126 D C 1.839 178.118 176.300 -0.034 0.000 0.998 126 D CA 2.503 56.464 54.000 -0.066 0.000 0.836 126 D CB -0.568 40.218 40.800 -0.024 0.000 0.951 126 D HN 0.809 nan 8.370 nan 0.000 0.449 127 T N -3.258 111.280 114.554 -0.027 0.000 3.044 127 T HA 0.209 4.559 4.350 0.000 0.000 0.260 127 T C 0.609 175.377 174.700 0.113 0.000 1.019 127 T CA -0.373 61.775 62.100 0.079 0.000 0.921 127 T CB 0.610 69.516 68.868 0.065 0.000 1.053 127 T HN -0.034 nan 8.240 nan 0.000 0.533 128 Q N 0.291 120.025 119.800 -0.111 0.000 2.365 128 Q HA 0.630 4.970 4.340 0.000 0.000 0.269 128 Q C -1.870 173.877 176.000 -0.421 0.000 1.061 128 Q CA -0.923 54.831 55.803 -0.082 0.000 0.816 128 Q CB 2.287 30.979 28.738 -0.077 0.000 1.325 128 Q HN 0.415 nan 8.270 nan 0.000 0.446 129 Y N 0.427 120.693 120.300 -0.057 0.000 2.534 129 Y HA 0.491 5.041 4.550 0.000 0.000 0.345 129 Y C -0.791 175.044 175.900 -0.108 0.000 1.031 129 Y CA -0.781 57.273 58.100 -0.076 0.000 1.022 129 Y CB 1.609 40.038 38.460 -0.053 0.000 1.292 129 Y HN 0.395 nan 8.280 nan 0.000 0.459 130 L N 2.099 123.305 121.223 -0.028 0.000 2.329 130 L HA 0.729 5.069 4.340 0.000 0.000 0.279 130 L C -0.236 176.638 176.870 0.007 0.000 1.014 130 L CA -0.592 54.183 54.840 -0.108 0.000 0.814 130 L CB 2.167 44.007 42.059 -0.365 0.000 1.257 130 L HN 0.655 nan 8.230 nan 0.000 0.424 131 T N 1.943 116.544 114.554 0.078 0.000 2.886 131 T HA 0.693 5.043 4.350 0.000 0.000 0.292 131 T C -0.705 174.090 174.700 0.157 0.000 1.012 131 T CA -0.402 61.746 62.100 0.080 0.000 0.982 131 T CB 1.499 70.384 68.868 0.028 0.000 1.018 131 T HN 0.651 nan 8.240 nan 0.000 0.451 132 A N 3.458 126.342 122.820 0.107 0.000 2.328 132 A HA 0.511 4.831 4.320 0.000 0.000 0.284 132 A C -0.027 177.649 177.584 0.154 0.000 1.160 132 A CA -0.465 51.661 52.037 0.149 0.000 0.818 132 A CB 0.334 19.400 19.000 0.110 0.000 1.087 132 A HN 0.789 nan 8.150 nan 0.000 0.504 133 D N 2.358 122.909 120.400 0.251 0.000 2.412 133 D HA 0.285 4.925 4.640 0.000 0.000 0.224 133 D C 0.666 177.087 176.300 0.200 0.000 1.093 133 D CA -0.057 54.105 54.000 0.270 0.000 0.850 133 D CB 1.099 42.166 40.800 0.446 0.000 1.046 133 D HN 0.300 nan 8.370 nan 0.000 0.507 134 S N 2.720 118.508 115.700 0.148 0.000 2.507 134 S HA -0.097 4.373 4.470 0.000 0.000 0.235 134 S C 0.653 175.017 174.600 -0.392 0.000 0.988 134 S CA 0.614 58.758 58.200 -0.094 0.000 0.944 134 S CB -0.002 63.130 63.200 -0.113 0.000 0.762 134 S HN 0.588 nan 8.310 nan 0.000 0.526 135 Y N -0.493 119.960 120.300 0.255 0.000 2.471 135 Y HA 0.377 4.927 4.550 0.000 0.000 0.249 135 Y C 1.924 177.941 175.900 0.194 0.000 1.116 135 Y CA -0.567 57.657 58.100 0.206 0.000 1.240 135 Y CB 0.216 38.803 38.460 0.211 0.000 1.251 135 Y HN 0.046 nan 8.280 nan 0.000 0.527 136 R N 0.384 121.074 120.500 0.316 0.000 2.282 136 R HA 0.271 4.611 4.340 0.000 0.000 0.195 136 R C 1.076 177.490 176.300 0.190 0.000 0.909 136 R CA 0.951 57.210 56.100 0.265 0.000 1.039 136 R CB 0.273 30.766 30.300 0.321 0.000 1.015 136 R HN 0.219 nan 8.270 nan 0.000 0.513 137 G N 0.076 108.980 108.800 0.174 0.000 2.204 137 G HA2 -0.161 3.799 3.960 0.000 0.000 0.244 137 G HA3 -0.161 3.799 3.960 0.000 0.000 0.244 137 G C -0.290 174.687 174.900 0.129 0.000 1.062 137 G CA 0.163 45.346 45.100 0.138 0.000 0.798 137 G HN 0.656 nan 8.290 nan 0.000 0.496 138 A N -0.835 122.074 122.820 0.149 0.000 2.572 138 A HA 0.866 5.186 4.320 0.000 0.000 0.295 138 A C -0.559 177.128 177.584 0.170 0.000 1.072 138 A CA -0.705 51.391 52.037 0.098 0.000 0.691 138 A CB 1.411 20.383 19.000 -0.047 0.000 1.291 138 A HN 0.780 nan 8.150 nan 0.000 0.404 139 I N 0.855 121.522 120.570 0.162 0.000 2.378 139 I HA 0.345 4.515 4.170 0.000 0.000 0.291 139 I C -1.094 175.135 176.117 0.187 0.000 0.992 139 I CA -0.253 61.199 61.300 0.253 0.000 1.154 139 I CB 1.412 39.627 38.000 0.357 0.000 1.315 139 I HN 0.700 nan 8.210 nan 0.000 0.448 140 W N 6.627 128.010 121.300 0.137 0.000 2.417 140 W HA 0.454 5.114 4.660 0.000 0.000 0.317 140 W C -0.390 176.174 176.519 0.075 0.000 1.121 140 W CA -0.529 56.889 57.345 0.122 0.000 1.208 140 W CB 0.955 30.463 29.460 0.079 0.000 1.253 140 W HN 0.203 nan 8.180 nan 0.000 0.533 141 L N 5.856 127.264 121.223 0.309 0.000 2.265 141 L HA 0.476 4.816 4.340 0.000 0.000 0.288 141 L C -0.841 176.164 176.870 0.225 0.000 1.058 141 L CA -0.231 54.719 54.840 0.183 0.000 0.809 141 L CB -0.059 42.115 42.059 0.192 0.000 1.179 141 L HN 0.170 nan 8.230 nan 0.000 0.429 142 I N 4.715 125.390 120.570 0.176 0.000 2.362 142 I HA 0.332 4.502 4.170 0.000 0.000 0.289 142 I C -0.362 175.856 176.117 0.168 0.000 0.994 142 I CA -0.460 60.937 61.300 0.161 0.000 1.158 142 I CB 1.348 39.418 38.000 0.117 0.000 1.315 142 I HN 0.565 nan 8.210 nan 0.000 0.451 143 D N 5.846 126.325 120.400 0.132 0.000 2.280 143 D HA 0.229 4.870 4.640 0.000 0.000 0.236 143 D C 0.505 176.864 176.300 0.099 0.000 1.082 143 D CA -0.301 53.774 54.000 0.125 0.000 0.834 143 D CB 2.422 43.278 40.800 0.093 0.000 1.100 143 D HN 0.238 nan 8.370 nan 0.000 0.486 144 V N 3.706 123.691 119.914 0.119 0.000 3.506 144 V HA -0.090 4.030 4.120 0.000 0.000 0.263 144 V C 2.022 178.139 176.094 0.039 0.000 1.203 144 V CA 0.968 63.296 62.300 0.047 0.000 1.133 144 V CB 0.384 32.211 31.823 0.007 0.000 0.802 144 V HN 0.664 nan 8.190 nan 0.000 0.459 145 V N -2.641 117.307 119.914 0.056 0.000 2.685 145 V HA -0.060 4.061 4.120 0.000 0.000 0.244 145 V C 2.008 178.120 176.094 0.030 0.000 1.054 145 V CA 0.972 63.295 62.300 0.040 0.000 1.076 145 V CB -0.537 31.312 31.823 0.043 0.000 0.725 145 V HN 0.447 nan 8.190 nan 0.000 0.467 146 Q N 1.702 121.524 119.800 0.036 0.000 1.993 146 Q HA 0.060 4.400 4.340 0.000 0.000 0.202 146 Q C -0.840 175.174 176.000 0.023 0.000 0.984 146 Q CA 1.627 57.448 55.803 0.031 0.000 0.837 146 Q CB -1.382 27.380 28.738 0.039 0.000 0.902 146 Q HN 0.667 nan 8.270 nan 0.000 0.423 147 P HA 0.184 nan 4.420 nan 0.000 0.280 147 P C -1.007 176.317 177.300 0.040 0.000 1.272 147 P CA -0.168 62.949 63.100 0.029 0.000 0.819 147 P CB 1.714 33.421 31.700 0.011 0.000 1.122 148 S N -1.760 113.974 115.700 0.058 0.000 2.565 148 S HA 0.760 5.230 4.470 0.000 0.000 0.269 148 S C -0.752 173.916 174.600 0.114 0.000 1.153 148 S CA -0.652 57.596 58.200 0.079 0.000 0.835 148 S CB 1.291 64.539 63.200 0.080 0.000 1.122 148 S HN 0.755 nan 8.310 nan 0.000 0.462 149 G N 0.268 109.163 108.800 0.159 0.000 2.620 149 G HA2 0.784 4.744 3.960 0.000 0.000 0.301 149 G HA3 0.784 4.744 3.960 0.000 0.000 0.301 149 G C -0.820 174.287 174.900 0.344 0.000 1.347 149 G CA -0.310 44.955 45.100 0.274 0.000 0.971 149 G HN 1.723 nan 8.290 nan 0.000 0.488 150 S N 0.049 115.982 115.700 0.388 0.000 2.643 150 S HA 0.636 5.106 4.470 0.000 0.000 0.270 150 S C -1.115 173.466 174.600 -0.031 0.000 1.166 150 S CA -0.914 57.397 58.200 0.185 0.000 0.815 150 S CB 1.431 64.705 63.200 0.122 0.000 1.139 150 S HN 0.509 nan 8.310 nan 0.000 0.472 151 I N 2.098 122.503 120.570 -0.275 0.000 2.337 151 I HA 0.228 4.398 4.170 0.000 0.000 0.291 151 I C 0.634 176.712 176.117 -0.066 0.000 1.046 151 I CA -0.503 60.550 61.300 -0.411 0.000 1.324 151 I CB 0.392 38.116 38.000 -0.460 0.000 1.409 151 I HN 1.017 nan 8.210 nan 0.000 0.494 152 W N 7.825 129.031 121.300 -0.157 0.000 2.443 152 W HA 0.089 4.749 4.660 0.001 0.000 0.296 152 W C -0.003 176.479 176.519 -0.062 0.000 1.202 152 W CA 0.792 58.100 57.345 -0.062 0.000 1.312 152 W CB 0.359 29.816 29.460 -0.005 0.000 1.120 152 W HN 0.363 nan 8.180 nan 0.000 0.536 153 L N 0.895 122.166 121.223 0.080 0.000 2.526 153 L HA 0.350 4.690 4.340 0.000 0.000 0.263 153 L C -1.354 175.519 176.870 0.006 0.000 0.943 153 L CA -0.746 54.060 54.840 -0.057 0.000 0.859 153 L CB 1.897 43.913 42.059 -0.072 0.000 1.313 153 L HN -0.084 nan 8.230 nan 0.000 0.406 154 E N 3.904 124.098 120.200 -0.010 0.000 2.191 154 E HA 0.480 4.830 4.350 0.000 0.000 0.263 154 E C -1.719 174.939 176.600 0.097 0.000 0.881 154 E CA -0.510 55.904 56.400 0.023 0.000 0.757 154 E CB 0.847 30.527 29.700 -0.033 0.000 1.147 154 E HN 0.684 nan 8.360 nan 0.000 0.414 155 H N 4.274 123.347 119.070 0.005 0.000 3.085 155 H HA 0.281 4.837 4.556 0.000 0.000 0.356 155 H C -2.689 172.656 175.328 0.028 0.000 1.178 155 H CA -1.717 54.336 56.048 0.007 0.000 1.214 155 H CB 1.882 31.646 29.762 0.003 0.000 1.881 155 H HN 0.421 nan 8.280 nan 0.000 0.538 159 A N 0.763 123.653 122.820 0.117 0.000 2.294 159 A HA 0.770 5.090 4.320 0.000 0.000 0.330 159 A C 0.050 177.691 177.584 0.093 0.000 1.133 159 A CA -0.357 51.741 52.037 0.103 0.000 0.836 159 A CB 0.650 19.707 19.000 0.094 0.000 1.190 159 A HN 0.199 nan 8.150 nan 0.000 0.492 160 R N 0.685 121.244 120.500 0.098 0.000 2.640 160 R HA 0.085 4.425 4.340 0.000 0.000 0.270 160 R C 1.583 177.942 176.300 0.097 0.000 1.024 160 R CA 0.592 56.757 56.100 0.108 0.000 1.085 160 R CB 0.444 30.828 30.300 0.140 0.000 0.963 160 R HN 0.947 nan 8.270 nan 0.000 0.426 161 S N 2.002 117.757 115.700 0.093 0.000 2.368 161 S HA -0.197 4.273 4.470 0.000 0.000 0.225 161 S C 0.778 175.425 174.600 0.078 0.000 1.030 161 S CA 0.893 59.139 58.200 0.077 0.000 0.999 161 S CB -0.145 63.099 63.200 0.072 0.000 0.844 161 S HN 0.749 nan 8.310 nan 0.000 0.459 162 N N 0.713 119.471 118.700 0.097 0.000 2.469 162 N HA 0.234 4.974 4.740 0.000 0.000 0.253 162 N C 0.614 176.183 175.510 0.097 0.000 0.970 162 N CA 0.109 53.214 53.050 0.090 0.000 0.940 162 N CB 1.381 39.927 38.487 0.098 0.000 1.128 162 N HN 0.262 nan 8.380 nan 0.000 0.503 163 S N 2.714 118.464 115.700 0.083 0.000 2.493 163 S HA -0.176 4.294 4.470 0.000 0.000 0.243 163 S C 1.281 175.930 174.600 0.082 0.000 0.991 163 S CA 2.105 60.358 58.200 0.089 0.000 0.957 163 S CB -0.084 63.158 63.200 0.069 0.000 0.756 163 S HN 0.785 nan 8.310 nan 0.000 0.521 164 E N -0.022 120.216 120.200 0.063 0.000 2.583 164 E HA 0.413 4.763 4.350 0.000 0.000 0.213 164 E C 0.560 177.168 176.600 0.013 0.000 0.989 164 E CA 0.381 56.801 56.400 0.033 0.000 0.991 164 E CB -0.086 29.626 29.700 0.020 0.000 1.040 164 E HN 0.487 nan 8.360 nan 0.000 0.481 165 S N 0.018 115.745 115.700 0.046 0.000 2.585 165 S HA 0.239 4.709 4.470 0.000 0.000 0.273 165 S C 1.324 175.891 174.600 -0.054 0.000 1.339 165 S CA 0.301 58.496 58.200 -0.008 0.000 1.028 165 S CB 1.398 64.676 63.200 0.130 0.000 0.906 165 S HN 0.939 nan 8.310 nan 0.000 0.528 166 V N 1.991 121.695 119.914 -0.349 0.000 3.621 166 V HA 0.468 4.588 4.120 0.000 0.000 0.285 166 V C -0.089 175.922 176.094 -0.139 0.000 1.346 166 V CA -0.228 61.921 62.300 -0.252 0.000 1.104 166 V CB -1.049 30.567 31.823 -0.345 0.000 0.913 166 V HN 0.604 nan 8.190 nan 0.000 0.432 167 F N 3.387 123.448 119.950 0.184 0.000 2.443 167 F HA 0.602 5.129 4.527 0.000 0.000 0.353 167 F C -1.836 173.979 175.800 0.025 0.000 1.101 167 F CA -3.298 54.758 58.000 0.094 0.000 1.226 167 F CB -0.187 38.842 39.000 0.048 0.000 1.140 167 F HN -0.008 nan 8.300 nan 0.000 0.557 168 P HA 0.183 nan 4.420 nan 0.000 0.271 168 P C -0.518 176.724 177.300 -0.096 0.000 1.216 168 P CA 0.029 62.966 63.100 -0.272 0.000 0.776 168 P CB 1.499 33.119 31.700 -0.134 0.000 0.881 169 A N 4.066 126.801 122.820 -0.141 0.000 3.585 169 A HA 0.536 4.856 4.320 0.000 0.000 0.191 169 A C 0.788 178.391 177.584 0.032 0.000 1.981 169 A CA 0.413 52.448 52.037 -0.004 0.000 1.145 169 A CB -1.063 17.953 19.000 0.027 0.000 1.217 169 A HN 0.584 nan 8.150 nan 0.000 0.404 170 A N 0.186 123.043 122.820 0.061 0.000 2.561 170 A HA 0.315 4.636 4.320 0.000 0.000 0.251 170 A C 0.648 178.287 177.584 0.091 0.000 1.062 170 A CA 0.799 52.897 52.037 0.102 0.000 0.761 170 A CB -0.372 18.706 19.000 0.129 0.000 0.986 170 A HN 0.697 nan 8.150 nan 0.000 0.510 171 N N 1.793 120.562 118.700 0.116 0.000 3.502 171 N HA 0.182 4.923 4.740 0.000 0.000 0.226 171 N C 0.662 176.224 175.510 0.087 0.000 1.133 171 N CA 0.960 54.069 53.050 0.098 0.000 1.143 171 N CB 0.072 38.621 38.487 0.104 0.000 1.346 171 N HN 0.734 nan 8.380 nan 0.000 0.720 172 G N 1.173 110.059 108.800 0.142 0.000 2.410 172 G HA2 0.622 4.582 3.960 0.000 0.000 0.330 172 G HA3 0.622 4.582 3.960 0.000 0.000 0.330 172 G C -0.769 174.160 174.900 0.049 0.000 1.142 172 G CA -0.423 44.682 45.100 0.009 0.000 0.902 172 G HN 0.438 nan 8.290 nan 0.000 0.491 173 L N -1.398 119.724 121.223 -0.168 0.000 2.513 173 L HA 0.861 5.202 4.340 0.000 0.000 0.261 173 L C -1.353 175.469 176.870 -0.079 0.000 0.945 173 L CA -1.251 53.603 54.840 0.024 0.000 0.848 173 L CB 2.560 44.679 42.059 0.099 0.000 1.334 173 L HN 0.235 nan 8.230 nan 0.000 0.407 174 K N 2.368 122.867 120.400 0.166 0.000 2.523 174 K HA 0.524 4.844 4.320 0.000 0.000 0.257 174 K C -1.241 175.615 176.600 0.426 0.000 0.932 174 K CA -0.749 55.689 56.287 0.252 0.000 0.812 174 K CB 3.034 35.702 32.500 0.280 0.000 1.326 174 K HN 0.657 nan 8.250 nan 0.000 0.433 175 R N 1.264 121.945 120.500 0.301 0.000 2.441 175 R HA 0.416 4.756 4.340 0.000 0.000 0.284 175 R C -0.500 175.840 176.300 0.066 0.000 1.070 175 R CA -0.361 55.880 56.100 0.235 0.000 1.047 175 R CB 0.227 30.634 30.300 0.178 0.000 1.016 175 R HN 0.525 nan 8.270 nan 0.000 0.477 176 F N 0.766 120.570 119.950 -0.242 0.000 2.653 176 F HA 0.343 4.871 4.527 0.001 0.000 0.327 176 F C 0.598 176.247 175.800 -0.251 0.000 1.195 176 F CA 0.577 58.105 58.000 -0.788 0.000 0.993 176 F CB 1.244 39.265 39.000 -1.632 0.000 1.259 176 F HN 0.831 nan 8.300 nan 0.000 0.478 177 G N 5.308 113.634 108.800 -0.789 0.000 2.583 177 G HA2 -0.394 3.566 3.960 0.000 0.000 0.292 177 G HA3 -0.394 3.566 3.960 0.000 0.000 0.292 177 G C 0.254 175.059 174.900 -0.160 0.000 1.203 177 G CA 0.543 45.404 45.100 -0.398 0.000 0.987 177 G HN 0.805 nan 8.290 nan 0.000 0.554 178 N N 0.392 118.984 118.700 -0.182 0.000 2.327 178 N HA 0.491 5.231 4.740 0.000 0.000 0.231 178 N C -0.694 174.572 175.510 -0.407 0.000 1.130 178 N CA -0.097 52.788 53.050 -0.274 0.000 0.845 178 N CB 0.152 38.432 38.487 -0.345 0.000 1.073 178 N HN 0.240 nan 8.380 nan 0.000 0.496 179 F N 0.267 120.217 119.950 -0.000 0.000 2.577 179 F HA 0.458 4.985 4.527 0.001 0.000 0.318 179 F C -0.397 175.428 175.800 0.043 0.000 1.065 179 F CA -1.187 56.796 58.000 -0.029 0.000 0.929 179 F CB 1.280 40.187 39.000 -0.154 0.000 1.237 179 F HN -0.194 nan 8.300 nan 0.000 0.468 180 L N 3.167 124.551 121.223 0.269 0.000 2.287 180 L HA 0.507 4.847 4.340 0.000 0.000 0.287 180 L C -1.539 175.430 176.870 0.165 0.000 1.022 180 L CA -0.399 54.593 54.840 0.252 0.000 0.814 180 L CB 0.235 42.427 42.059 0.223 0.000 1.217 180 L HN 0.400 nan 8.230 nan 0.000 0.420 181 Y N 4.042 124.521 120.300 0.298 0.000 2.308 181 Y HA 0.616 5.166 4.550 0.001 0.000 0.329 181 Y C -0.077 176.076 175.900 0.421 0.000 1.111 181 Y CA -0.428 57.845 58.100 0.288 0.000 1.179 181 Y CB 1.646 40.321 38.460 0.357 0.000 1.201 181 Y HN 0.298 nan 8.280 nan 0.000 0.483 182 V N 2.506 122.663 119.914 0.405 0.000 2.686 182 V HA 0.365 4.485 4.120 0.000 0.000 0.306 182 V C -0.667 175.600 176.094 0.288 0.000 1.065 182 V CA -1.269 61.263 62.300 0.387 0.000 0.894 182 V CB 1.947 33.914 31.823 0.240 0.000 1.004 182 V HN 0.813 nan 8.190 nan 0.000 0.424 183 S N 2.682 118.605 115.700 0.372 0.000 2.545 183 S HA 0.405 4.875 4.470 0.000 0.000 0.275 183 S C -0.179 174.518 174.600 0.162 0.000 1.299 183 S CA -0.531 57.792 58.200 0.205 0.000 1.048 183 S CB 0.962 64.311 63.200 0.248 0.000 0.938 183 S HN 0.740 nan 8.310 nan 0.000 0.496 184 N N 2.249 121.014 118.700 0.108 0.000 2.626 184 N HA 0.228 4.968 4.740 0.000 0.000 0.242 184 N C 0.611 176.165 175.510 0.072 0.000 1.005 184 N CA -0.359 52.745 53.050 0.090 0.000 0.905 184 N CB 0.940 39.477 38.487 0.084 0.000 1.128 184 N HN 0.683 nan 8.380 nan 0.000 0.512 185 T N 1.161 115.761 114.554 0.076 0.000 2.777 185 T HA -0.121 4.230 4.350 0.000 0.000 0.266 185 T C 1.423 176.156 174.700 0.054 0.000 1.040 185 T CA 0.877 63.019 62.100 0.069 0.000 1.141 185 T CB 0.098 69.016 68.868 0.083 0.000 0.868 185 T HN 0.498 nan 8.240 nan 0.000 0.444 186 E N 1.595 121.840 120.200 0.076 0.000 2.077 186 E HA -0.081 4.269 4.350 0.000 0.000 0.193 186 E C 0.830 177.468 176.600 0.064 0.000 0.989 186 E CA 1.008 57.468 56.400 0.100 0.000 0.800 186 E CB 0.084 29.881 29.700 0.161 0.000 0.746 186 E HN 0.489 nan 8.360 nan 0.000 0.452 190 L N 2.969 124.216 121.223 0.039 0.000 2.333 190 L HA 0.691 5.031 4.340 0.000 0.000 0.280 190 L C -0.751 176.201 176.870 0.136 0.000 1.004 190 L CA -0.599 54.284 54.840 0.071 0.000 0.820 190 L CB 1.876 43.992 42.059 0.095 0.000 1.247 190 L HN 0.446 nan 8.230 nan 0.000 0.416 191 L N 2.082 123.368 121.223 0.105 0.000 2.286 191 L HA 0.847 5.187 4.340 0.000 0.000 0.265 191 L C -0.587 176.231 176.870 -0.087 0.000 1.012 191 L CA -0.872 54.000 54.840 0.053 0.000 0.818 191 L CB 1.790 43.868 42.059 0.031 0.000 1.337 191 L HN 0.603 nan 8.230 nan 0.000 0.438 192 R N 0.793 121.148 120.500 -0.241 0.000 2.686 192 R HA 0.798 5.138 4.340 0.000 0.000 0.283 192 R C -1.731 174.450 176.300 -0.200 0.000 0.978 192 R CA -0.776 55.008 56.100 -0.526 0.000 0.897 192 R CB 1.914 31.387 30.300 -1.379 0.000 1.192 192 R HN 0.742 nan 8.270 nan 0.000 0.457 193 I N 2.728 123.287 120.570 -0.018 0.000 2.418 193 I HA 0.350 4.520 4.170 0.000 0.000 0.287 193 I C -2.283 174.006 176.117 0.286 0.000 1.008 193 I CA -2.983 58.395 61.300 0.130 0.000 1.104 193 I CB 2.349 40.452 38.000 0.171 0.000 1.264 193 I HN 0.385 nan 8.210 nan 0.000 0.438 194 P HA 0.001 nan 4.420 nan 0.000 0.264 194 P C -0.744 176.567 177.300 0.018 0.000 1.183 194 P CA 0.054 63.147 63.100 -0.011 0.000 0.763 194 P CB 0.492 32.159 31.700 -0.055 0.000 0.807 195 V N 3.759 123.661 119.914 -0.021 0.000 2.357 195 V HA 0.217 4.337 4.120 0.000 0.000 0.284 195 V C 0.431 176.518 176.094 -0.011 0.000 1.018 195 V CA -0.599 61.754 62.300 0.089 0.000 0.841 195 V CB 1.188 33.104 31.823 0.155 0.000 0.991 195 V HN 0.571 nan 8.190 nan 0.000 0.437 196 D N 3.485 123.887 120.400 0.004 0.000 2.447 196 D HA 0.114 4.754 4.640 0.000 0.000 0.265 196 D C 1.497 177.790 176.300 -0.011 0.000 1.250 196 D CA 0.108 54.090 54.000 -0.030 0.000 1.046 196 D CB 0.662 41.439 40.800 -0.038 0.000 1.095 196 D HN 0.430 nan 8.370 nan 0.000 0.555 197 S N -1.613 114.073 115.700 -0.023 0.000 2.419 197 S HA -0.182 4.288 4.470 0.000 0.000 0.233 197 S C 1.525 176.126 174.600 0.001 0.000 1.016 197 S CA 1.298 59.488 58.200 -0.017 0.000 0.974 197 S CB -1.331 61.855 63.200 -0.023 0.000 0.786 197 S HN 0.713 nan 8.310 nan 0.000 0.492 198 T N -1.593 112.967 114.554 0.011 0.000 3.206 198 T HA 0.263 4.613 4.350 0.000 0.000 0.253 198 T C -0.126 174.615 174.700 0.069 0.000 1.042 198 T CA 0.028 62.144 62.100 0.027 0.000 0.931 198 T CB -0.427 68.451 68.868 0.017 0.000 1.029 198 T HN 0.231 nan 8.240 nan 0.000 0.564 199 D N 0.927 121.380 120.400 0.089 0.000 2.837 199 D HA -0.102 4.538 4.640 0.000 0.000 0.230 199 D C -0.260 176.258 176.300 0.362 0.000 1.152 199 D CA 0.922 55.030 54.000 0.181 0.000 0.736 199 D CB -0.523 40.355 40.800 0.129 0.000 1.084 199 D HN 0.428 nan 8.370 nan 0.000 0.429 200 K N 0.273 120.784 120.400 0.185 0.000 2.156 200 K HA 0.519 4.839 4.320 0.000 0.000 0.250 200 K C -2.237 174.266 176.600 -0.161 0.000 0.955 200 K CA -1.695 54.594 56.287 0.003 0.000 0.855 200 K CB 1.214 33.660 32.500 -0.089 0.000 1.101 200 K HN -0.018 nan 8.250 nan 0.000 0.434 201 P HA 0.178 nan 4.420 nan 0.000 0.282 201 P C -0.055 177.047 177.300 -0.329 0.000 1.249 201 P CA -0.270 62.443 63.100 -0.644 0.000 0.806 201 P CB 1.135 32.062 31.700 -1.289 0.000 0.984 202 G N 1.394 110.080 108.800 -0.190 0.000 2.574 202 G HA2 0.269 4.230 3.960 0.000 0.000 0.248 202 G HA3 0.269 4.230 3.960 0.000 0.000 0.248 202 G C -0.585 174.238 174.900 -0.129 0.000 1.422 202 G CA -0.237 44.787 45.100 -0.127 0.000 1.051 202 G HN 0.475 nan 8.290 nan 0.000 0.560 203 E N 0.907 121.060 120.200 -0.079 0.000 2.223 203 E HA 0.386 4.736 4.350 0.000 0.000 0.282 203 E C -2.159 174.374 176.600 -0.112 0.000 1.046 203 E CA -1.682 54.665 56.400 -0.089 0.000 0.857 203 E CB 0.833 30.514 29.700 -0.031 0.000 1.055 203 E HN 0.040 nan 8.360 nan 0.000 0.409 204 P HA 0.104 nan 4.420 nan 0.000 0.271 204 P C -0.997 176.228 177.300 -0.125 0.000 1.218 204 P CA 0.031 63.004 63.100 -0.212 0.000 0.780 204 P CB 0.598 32.059 31.700 -0.399 0.000 0.901 205 E N 2.154 122.310 120.200 -0.074 0.000 2.272 205 E HA 0.333 4.684 4.350 0.000 0.000 0.269 205 E C -0.622 175.970 176.600 -0.014 0.000 0.877 205 E CA -0.789 55.592 56.400 -0.032 0.000 0.755 205 E CB 1.374 31.060 29.700 -0.024 0.000 1.192 205 E HN 0.309 nan 8.360 nan 0.000 0.422 206 I N 4.947 125.525 120.570 0.013 0.000 2.618 206 I HA -0.043 4.128 4.170 0.000 0.000 0.284 206 I C 0.506 176.668 176.117 0.073 0.000 1.146 206 I CA 0.299 61.620 61.300 0.034 0.000 1.425 206 I CB 0.342 38.349 38.000 0.013 0.000 1.383 206 I HN 0.672 nan 8.210 nan 0.000 0.562 207 F N 7.135 127.045 119.950 -0.066 0.000 2.479 207 F HA 0.332 4.859 4.527 0.000 0.000 0.280 207 F C 0.368 176.143 175.800 -0.042 0.000 0.982 207 F CA 0.371 58.337 58.000 -0.057 0.000 1.276 207 F CB 0.543 39.533 39.000 -0.018 0.000 1.137 207 F HN 0.087 nan 8.300 nan 0.000 0.660 208 V N 1.483 121.333 119.914 -0.107 0.000 2.709 208 V HA 0.352 4.472 4.120 0.000 0.000 0.308 208 V C -0.849 175.191 176.094 -0.090 0.000 1.062 208 V CA -0.976 61.202 62.300 -0.203 0.000 0.901 208 V CB 1.880 33.582 31.823 -0.200 0.000 1.003 208 V HN 0.125 nan 8.190 nan 0.000 0.425 209 E N 1.952 122.089 120.200 -0.105 0.000 2.232 209 E HA 0.491 4.842 4.350 0.000 0.000 0.264 209 E C -0.724 175.813 176.600 -0.104 0.000 0.973 209 E CA -0.734 55.617 56.400 -0.081 0.000 0.849 209 E CB 0.939 30.596 29.700 -0.072 0.000 1.198 209 E HN 0.539 nan 8.360 nan 0.000 0.407 210 Q N 0.031 119.765 119.800 -0.110 0.000 2.451 210 Q HA -0.189 4.152 4.340 0.000 0.000 0.305 210 Q C -0.863 174.992 176.000 -0.243 0.000 1.345 210 Q CA 1.021 56.723 55.803 -0.168 0.000 0.854 210 Q CB -1.861 26.777 28.738 -0.167 0.000 1.162 210 Q HN 0.530 nan 8.270 nan 0.000 0.440 211 T N 0.094 114.541 114.554 -0.177 0.000 2.893 211 T HA 0.534 4.884 4.350 0.000 0.000 0.293 211 T C -0.896 173.748 174.700 -0.094 0.000 1.027 211 T CA -0.653 61.361 62.100 -0.143 0.000 0.988 211 T CB 1.118 69.982 68.868 -0.006 0.000 1.043 211 T HN 0.307 nan 8.240 nan 0.000 0.461 212 N N 4.584 123.248 118.700 -0.061 0.000 2.626 212 N HA 0.470 5.210 4.740 0.000 0.000 0.242 212 N C -1.016 174.563 175.510 0.115 0.000 1.005 212 N CA -0.532 52.527 53.050 0.014 0.000 0.905 212 N CB 0.279 38.769 38.487 0.005 0.000 1.128 212 N HN 0.403 nan 8.380 nan 0.000 0.512 213 I N 1.703 122.330 120.570 0.095 0.000 2.465 213 I HA 0.250 4.420 4.170 0.000 0.000 0.291 213 I C 0.629 176.839 176.117 0.155 0.000 1.014 213 I CA -0.582 60.785 61.300 0.112 0.000 1.093 213 I CB 1.684 39.702 38.000 0.031 0.000 1.267 213 I HN 0.538 nan 8.210 nan 0.000 0.431 214 D N 3.364 123.866 120.400 0.169 0.000 2.230 214 D HA 0.042 4.682 4.640 0.000 0.000 0.274 214 D C -0.134 176.284 176.300 0.196 0.000 1.222 214 D CA 0.775 54.857 54.000 0.137 0.000 0.943 214 D CB 0.533 41.378 40.800 0.075 0.000 0.920 214 D HN 0.489 nan 8.370 nan 0.000 0.300 215 D N -1.839 118.645 120.400 0.140 0.000 2.384 215 D HA 0.440 5.080 4.640 0.000 0.000 0.250 215 D C -0.669 175.742 176.300 0.186 0.000 1.029 215 D CA -0.379 53.674 54.000 0.089 0.000 0.990 215 D CB 1.333 42.087 40.800 -0.076 0.000 1.175 215 D HN 0.197 nan 8.370 nan 0.000 0.532 216 F N -1.295 118.651 119.950 -0.006 0.000 2.779 216 F HA 0.806 5.333 4.527 0.000 0.000 0.316 216 F C -1.561 174.223 175.800 -0.026 0.000 1.164 216 F CA -1.186 56.787 58.000 -0.045 0.000 0.924 216 F CB 0.993 39.911 39.000 -0.137 0.000 1.348 216 F HN 0.336 nan 8.300 nan 0.000 0.467 217 A N 0.637 123.561 122.820 0.172 0.000 2.594 217 A HA 0.799 5.119 4.320 0.000 0.000 0.295 217 A C -2.241 175.500 177.584 0.261 0.000 1.071 217 A CA -0.662 51.502 52.037 0.212 0.000 0.685 217 A CB 1.124 20.334 19.000 0.351 0.000 1.285 217 A HN 0.648 nan 8.150 nan 0.000 0.405 218 F N 1.356 121.540 119.950 0.390 0.000 2.425 218 F HA 0.461 4.988 4.527 0.001 0.000 0.331 218 F C 0.715 176.606 175.800 0.152 0.000 1.085 218 F CA -0.181 57.954 58.000 0.225 0.000 1.028 218 F CB 1.661 40.623 39.000 -0.063 0.000 1.177 218 F HN 0.746 nan 8.300 nan 0.000 0.487 219 D N 0.232 120.871 120.400 0.398 0.000 2.423 219 D HA 0.185 4.825 4.640 0.000 0.000 0.255 219 D C 1.041 177.474 176.300 0.221 0.000 1.174 219 D CA -0.509 53.528 54.000 0.061 0.000 1.008 219 D CB 0.455 41.421 40.800 0.276 0.000 1.101 219 D HN 0.340 nan 8.370 nan 0.000 0.516 220 V N -2.398 117.627 119.914 0.186 0.000 2.913 220 V HA -0.095 4.026 4.120 0.000 0.000 0.260 220 V C 1.304 177.604 176.094 0.344 0.000 1.098 220 V CA 1.299 63.796 62.300 0.329 0.000 1.121 220 V CB -1.057 30.862 31.823 0.160 0.000 0.714 220 V HN 0.551 nan 8.190 nan 0.000 0.487 221 E N 1.206 121.536 120.200 0.218 0.000 2.489 221 E HA 0.274 4.624 4.350 0.000 0.000 0.193 221 E C 1.700 178.322 176.600 0.037 0.000 1.057 221 E CA 0.514 57.009 56.400 0.158 0.000 0.866 221 E CB 0.088 29.855 29.700 0.111 0.000 0.916 221 E HN 0.850 nan 8.360 nan 0.000 0.500 222 G N 2.216 110.887 108.800 -0.215 0.000 2.143 222 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 222 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 222 G C -0.085 174.584 174.900 -0.385 0.000 0.981 222 G CA -0.247 44.255 45.100 -0.997 0.000 0.665 222 G HN 0.183 nan 8.290 nan 0.000 0.528 223 N N 0.067 118.696 118.700 -0.119 0.000 2.513 223 N HA 0.337 5.078 4.740 0.000 0.000 0.268 223 N C 0.106 175.492 175.510 -0.206 0.000 1.180 223 N CA 0.015 52.955 53.050 -0.184 0.000 0.948 223 N CB 1.833 40.177 38.487 -0.237 0.000 1.083 223 N HN 0.483 nan 8.380 nan 0.000 0.455 224 L N 3.121 124.083 121.223 -0.435 0.000 2.282 224 L HA 0.362 4.702 4.340 0.000 0.000 0.288 224 L C -1.265 175.301 176.870 -0.508 0.000 1.033 224 L CA -0.749 53.737 54.840 -0.590 0.000 0.807 224 L CB 0.338 41.953 42.059 -0.740 0.000 1.209 224 L HN 0.397 nan 8.230 nan 0.000 0.423 225 Y N 3.949 124.171 120.300 -0.130 0.000 2.369 225 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 225 Y C 0.695 176.577 175.900 -0.030 0.000 0.961 225 Y CA -0.595 57.463 58.100 -0.071 0.000 1.186 225 Y CB 1.820 40.247 38.460 -0.055 0.000 1.139 225 Y HN 0.626 nan 8.280 nan 0.000 0.494 226 G N 1.374 110.199 108.800 0.041 0.000 2.513 226 G HA2 0.649 4.609 3.960 0.000 0.000 0.317 226 G HA3 0.649 4.609 3.960 0.000 0.000 0.317 226 G C -1.132 173.802 174.900 0.057 0.000 1.277 226 G CA -0.985 44.160 45.100 0.075 0.000 0.955 226 G HN 0.776 nan 8.290 nan 0.000 0.484 227 A N 1.604 124.485 122.820 0.102 0.000 2.366 227 A HA 0.561 4.881 4.320 0.000 0.000 0.272 227 A C 1.306 178.965 177.584 0.125 0.000 1.135 227 A CA 0.232 52.327 52.037 0.096 0.000 0.804 227 A CB 0.500 19.560 19.000 0.100 0.000 1.064 227 A HN 1.215 nan 8.150 nan 0.000 0.499 228 T N -0.642 113.992 114.554 0.134 0.000 3.069 228 T HA 0.165 4.515 4.350 0.000 0.000 0.252 228 T C 0.944 175.832 174.700 0.314 0.000 1.053 228 T CA 1.093 63.319 62.100 0.209 0.000 0.964 228 T CB -0.727 68.258 68.868 0.195 0.000 1.005 228 T HN 1.026 nan 8.240 nan 0.000 0.532 229 H N 1.763 120.912 119.070 0.131 0.000 1.452 229 H HA -0.314 4.242 4.556 0.000 0.000 0.090 229 H C 1.401 176.782 175.328 0.089 0.000 0.610 229 H CA 2.150 58.256 56.048 0.098 0.000 1.901 229 H CB -1.517 28.280 29.762 0.058 0.000 2.257 229 H HN 0.465 nan 8.280 nan 0.000 0.961 230 I N -0.628 119.795 120.570 -0.244 0.000 2.700 230 I HA -0.167 4.003 4.170 0.000 0.000 0.261 230 I C 1.643 177.618 176.117 -0.237 0.000 1.219 230 I CA 1.696 62.803 61.300 -0.320 0.000 1.463 230 I CB -0.610 37.157 38.000 -0.390 0.000 1.092 230 I HN 0.297 nan 8.210 nan 0.000 0.452 231 Y N 2.251 122.556 120.300 0.007 0.000 2.529 231 Y HA 0.136 4.687 4.550 0.001 0.000 0.290 231 Y C 0.676 176.606 175.900 0.051 0.000 1.177 231 Y CA -0.099 58.040 58.100 0.065 0.000 1.305 231 Y CB -0.447 38.132 38.460 0.199 0.000 1.047 231 Y HN 0.314 nan 8.280 nan 0.000 0.522 232 N N 0.655 119.433 118.700 0.131 0.000 2.727 232 N HA -0.181 4.560 4.740 0.000 0.000 0.249 232 N C -0.419 175.141 175.510 0.084 0.000 1.048 232 N CA 1.240 54.343 53.050 0.089 0.000 0.714 232 N CB -1.518 36.996 38.487 0.045 0.000 0.959 232 N HN 0.439 nan 8.380 nan 0.000 0.544 233 S N -2.962 112.790 115.700 0.086 0.000 2.671 233 S HA 0.799 5.269 4.470 0.000 0.000 0.277 233 S C -0.673 173.925 174.600 -0.003 0.000 1.165 233 S CA -0.779 57.432 58.200 0.019 0.000 0.822 233 S CB 3.103 66.282 63.200 -0.035 0.000 1.150 233 S HN -0.031 nan 8.310 nan 0.000 0.479 234 V N 1.511 121.399 119.914 -0.044 0.000 2.531 234 V HA 0.730 4.850 4.120 0.000 0.000 0.301 234 V C -0.361 175.668 176.094 -0.108 0.000 1.034 234 V CA -0.497 61.778 62.300 -0.043 0.000 0.865 234 V CB 1.455 33.275 31.823 -0.005 0.000 0.995 234 V HN 1.151 nan 8.190 nan 0.000 0.424 235 V N 2.522 122.345 119.914 -0.152 0.000 2.715 235 V HA 0.736 4.856 4.120 0.000 0.000 0.310 235 V C -0.377 175.601 176.094 -0.193 0.000 1.054 235 V CA -1.013 61.152 62.300 -0.225 0.000 0.928 235 V CB 1.849 33.440 31.823 -0.387 0.000 1.007 235 V HN 0.883 nan 8.190 nan 0.000 0.437 236 R N 3.221 123.581 120.500 -0.232 0.000 2.295 236 R HA 0.689 5.029 4.340 0.000 0.000 0.324 236 R C -1.245 174.872 176.300 -0.306 0.000 0.968 236 R CA -0.650 55.220 56.100 -0.384 0.000 0.837 236 R CB 1.191 31.283 30.300 -0.348 0.000 1.133 236 R HN 0.898 nan 8.270 nan 0.000 0.450 237 I N 4.279 124.653 120.570 -0.326 0.000 2.355 237 I HA 0.332 4.503 4.170 0.000 0.000 0.288 237 I C 0.371 176.383 176.117 -0.175 0.000 0.999 237 I CA -0.689 60.490 61.300 -0.202 0.000 1.163 237 I CB 1.769 39.684 38.000 -0.142 0.000 1.316 237 I HN 0.680 nan 8.210 nan 0.000 0.454 238 A N 8.127 130.876 122.820 -0.118 0.000 2.313 238 A HA 0.477 4.797 4.320 0.000 0.000 0.261 238 A C -1.709 175.879 177.584 0.007 0.000 1.090 238 A CA -1.242 50.747 52.037 -0.079 0.000 0.807 238 A CB -0.073 18.890 19.000 -0.062 0.000 1.055 238 A HN 0.541 nan 8.150 nan 0.000 0.492 239 P HA -0.155 nan 4.420 nan 0.000 0.218 239 P C 0.456 177.839 177.300 0.139 0.000 1.146 239 P CA 1.639 64.802 63.100 0.104 0.000 0.813 239 P CB -0.010 31.718 31.700 0.046 0.000 0.778 240 D N -1.056 119.370 120.400 0.044 0.000 2.352 240 D HA -0.075 4.565 4.640 0.000 0.000 0.232 240 D C 0.596 176.851 176.300 -0.076 0.000 1.055 240 D CA 0.033 54.032 54.000 -0.002 0.000 0.891 240 D CB -0.555 40.239 40.800 -0.011 0.000 0.897 240 D HN 0.079 nan 8.370 nan 0.000 0.529 241 R N -1.138 119.300 120.500 -0.104 0.000 3.840 241 R HA -0.157 4.184 4.340 0.000 0.000 0.464 241 R C 0.052 176.252 176.300 -0.166 0.000 0.986 241 R CA 1.006 56.952 56.100 -0.256 0.000 1.305 241 R CB -2.893 27.143 30.300 -0.440 0.000 1.950 241 R HN 0.449 nan 8.270 nan 0.000 0.526 242 S N 0.427 116.064 115.700 -0.105 0.000 2.576 242 S HA 0.424 4.895 4.470 0.000 0.000 0.276 242 S C 0.240 174.786 174.600 -0.090 0.000 1.339 242 S CA -0.254 57.895 58.200 -0.086 0.000 1.039 242 S CB 2.051 65.214 63.200 -0.063 0.000 0.902 242 S HN 0.144 nan 8.310 nan 0.000 0.516 243 T N 2.577 117.084 114.554 -0.079 0.000 2.824 243 T HA 0.593 4.943 4.350 0.000 0.000 0.282 243 T C -0.627 174.018 174.700 -0.091 0.000 0.993 243 T CA -0.480 61.565 62.100 -0.092 0.000 0.967 243 T CB 1.602 70.438 68.868 -0.054 0.000 0.960 243 T HN 0.746 nan 8.240 nan 0.000 0.441 244 T N 3.296 117.778 114.554 -0.120 0.000 2.841 244 T HA 0.545 4.895 4.350 0.000 0.000 0.283 244 T C 0.120 174.736 174.700 -0.140 0.000 1.000 244 T CA -0.582 61.456 62.100 -0.104 0.000 0.977 244 T CB 0.912 69.733 68.868 -0.079 0.000 0.979 244 T HN 0.432 nan 8.240 nan 0.000 0.446 245 I N 3.938 124.431 120.570 -0.129 0.000 2.396 245 I HA 0.265 4.435 4.170 0.000 0.000 0.289 245 I C 1.280 177.348 176.117 -0.081 0.000 1.056 245 I CA -0.156 61.057 61.300 -0.145 0.000 1.365 245 I CB 0.737 38.662 38.000 -0.124 0.000 1.407 245 I HN 0.716 nan 8.210 nan 0.000 0.509 246 I N 3.189 123.718 120.570 -0.067 0.000 4.082 246 I HA 0.646 4.816 4.170 0.000 0.000 0.337 246 I C 0.497 176.601 176.117 -0.022 0.000 1.352 246 I CA -0.078 61.207 61.300 -0.026 0.000 1.097 246 I CB 0.505 38.513 38.000 0.014 0.000 1.048 246 I HN 0.493 nan 8.210 nan 0.000 0.393 247 A N 0.768 123.569 122.820 -0.030 0.000 2.577 247 A HA 0.739 5.059 4.320 0.000 0.000 0.297 247 A C -1.116 176.460 177.584 -0.014 0.000 1.060 247 A CA -0.538 51.487 52.037 -0.019 0.000 0.697 247 A CB 1.465 20.456 19.000 -0.016 0.000 1.281 247 A HN 0.316 nan 8.150 nan 0.000 0.402 248 Q N 0.073 119.872 119.800 -0.002 0.000 3.022 248 Q HA 0.675 5.016 4.340 0.000 0.000 0.313 248 Q C 1.315 177.326 176.000 0.018 0.000 1.018 248 Q CA -0.535 55.275 55.803 0.010 0.000 0.799 248 Q CB 1.705 30.450 28.738 0.011 0.000 1.498 248 Q HN 1.184 nan 8.270 nan 0.000 0.494 249 A N 0.509 123.343 122.820 0.024 0.000 1.940 249 A HA -0.298 4.022 4.320 0.000 0.000 0.221 249 A C 1.632 179.228 177.584 0.021 0.000 1.190 249 A CA 2.466 54.518 52.037 0.025 0.000 0.647 249 A CB -0.633 18.380 19.000 0.021 0.000 0.821 249 A HN 0.741 nan 8.150 nan 0.000 0.457 250 E N -0.600 119.610 120.200 0.015 0.000 2.265 250 E HA -0.139 4.212 4.350 0.000 0.000 0.196 250 E C 1.776 178.383 176.600 0.012 0.000 0.996 250 E CA 1.187 57.594 56.400 0.013 0.000 0.832 250 E CB -0.141 29.564 29.700 0.009 0.000 0.756 250 E HN 0.679 nan 8.360 nan 0.000 0.491 251 Q N -1.073 118.734 119.800 0.011 0.000 2.403 251 Q HA 0.252 4.592 4.340 0.000 0.000 0.203 251 Q C 0.873 176.882 176.000 0.015 0.000 0.932 251 Q CA 0.643 56.450 55.803 0.007 0.000 0.945 251 Q CB 0.874 29.611 28.738 -0.001 0.000 1.045 251 Q HN 0.306 nan 8.270 nan 0.000 0.511 252 G N -0.263 108.552 108.800 0.025 0.000 2.159 252 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 252 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 252 G C 0.452 175.382 174.900 0.050 0.000 0.986 252 G CA 0.281 45.403 45.100 0.038 0.000 0.651 252 G HN 0.581 nan 8.290 nan 0.000 0.523 253 V N -1.072 118.869 119.914 0.045 0.000 3.170 253 V HA 0.611 4.731 4.120 0.000 0.000 0.354 253 V C 1.114 177.251 176.094 0.072 0.000 1.350 253 V CA -0.800 61.535 62.300 0.058 0.000 1.244 253 V CB -0.348 31.501 31.823 0.043 0.000 1.222 253 V HN 0.359 nan 8.190 nan 0.000 0.478 254 I N 2.910 123.520 120.570 0.066 0.000 2.752 254 I HA 0.353 4.523 4.170 0.000 0.000 0.289 254 I C 1.583 177.763 176.117 0.104 0.000 1.197 254 I CA 1.630 62.970 61.300 0.067 0.000 1.432 254 I CB 0.255 38.284 38.000 0.049 0.000 1.359 254 I HN 0.600 nan 8.210 nan 0.000 0.571 255 G N 4.259 113.134 108.800 0.125 0.000 2.249 255 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 255 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 255 G C 0.322 175.405 174.900 0.305 0.000 1.036 255 G CA 0.336 45.589 45.100 0.255 0.000 0.824 255 G HN 0.896 nan 8.290 nan 0.000 0.504 256 S N -0.803 115.026 115.700 0.216 0.000 2.552 256 S HA 0.470 4.940 4.470 0.000 0.000 0.289 256 S C 1.364 176.059 174.600 0.158 0.000 1.304 256 S CA 0.971 59.268 58.200 0.162 0.000 1.063 256 S CB 1.502 64.774 63.200 0.119 0.000 0.848 256 S HN 1.388 nan 8.310 nan 0.000 0.499 257 T N -0.703 113.908 114.554 0.095 0.000 2.964 257 T HA 0.624 4.974 4.350 0.000 0.000 0.250 257 T C 0.361 175.076 174.700 0.026 0.000 0.982 257 T CA 0.260 62.376 62.100 0.027 0.000 0.959 257 T CB 0.103 68.994 68.868 0.038 0.000 1.141 257 T HN 1.405 nan 8.240 nan 0.000 0.494 258 A N 0.291 123.133 122.820 0.036 0.000 2.601 258 A HA 0.716 5.036 4.320 0.000 0.000 0.291 258 A C -1.913 175.692 177.584 0.034 0.000 1.075 258 A CA -0.732 51.318 52.037 0.022 0.000 0.671 258 A CB 1.489 20.480 19.000 -0.015 0.000 1.277 258 A HN 0.439 nan 8.150 nan 0.000 0.417 259 V N -0.347 119.585 119.914 0.029 0.000 2.760 259 V HA 0.887 5.007 4.120 0.000 0.000 0.309 259 V C -0.024 176.100 176.094 0.050 0.000 1.077 259 V CA 0.027 62.343 62.300 0.027 0.000 0.910 259 V CB 1.546 33.389 31.823 0.034 0.000 1.008 259 V HN 2.056 nan 8.190 nan 0.000 0.424 260 A N 3.144 126.001 122.820 0.061 0.000 2.547 260 A HA 0.881 5.202 4.320 0.000 0.000 0.297 260 A C -1.360 176.315 177.584 0.152 0.000 1.056 260 A CA -0.435 51.695 52.037 0.156 0.000 0.688 260 A CB 1.189 20.294 19.000 0.175 0.000 1.282 260 A HN 0.547 nan 8.150 nan 0.000 0.400 261 F N 1.229 121.260 119.950 0.135 0.000 2.382 261 F HA 0.505 5.033 4.527 0.001 0.000 0.331 261 F C 1.498 177.426 175.800 0.214 0.000 1.121 261 F CA 0.997 59.069 58.000 0.120 0.000 1.183 261 F CB 1.290 40.334 39.000 0.074 0.000 1.207 261 F HN 0.736 nan 8.300 nan 0.000 0.555 262 G N 0.819 109.878 108.800 0.433 0.000 2.606 262 G HA2 0.300 4.260 3.960 0.000 0.000 0.252 262 G HA3 0.300 4.260 3.960 0.000 0.000 0.252 262 G C -0.105 174.941 174.900 0.244 0.000 1.206 262 G CA -0.437 44.889 45.100 0.377 0.000 0.861 262 G HN 0.735 nan 8.290 nan 0.000 0.561 263 Q N -1.084 118.807 119.800 0.153 0.000 2.189 263 Q HA 0.099 4.440 4.340 0.000 0.000 0.223 263 Q C 0.937 176.970 176.000 0.056 0.000 0.828 263 Q CA 0.102 55.958 55.803 0.088 0.000 0.967 263 Q CB 0.859 29.624 28.738 0.044 0.000 1.139 263 Q HN 0.653 nan 8.270 nan 0.000 0.497 264 T N -2.712 111.883 114.554 0.068 0.000 2.937 264 T HA 0.238 4.588 4.350 0.000 0.000 0.283 264 T C 0.996 175.723 174.700 0.045 0.000 1.012 264 T CA -0.692 61.434 62.100 0.043 0.000 0.997 264 T CB 1.679 70.570 68.868 0.038 0.000 1.136 264 T HN 0.009 nan 8.240 nan 0.000 0.551 265 E N 0.565 120.783 120.200 0.030 0.000 2.085 265 E HA -0.079 4.271 4.350 0.000 0.000 0.194 265 E C 2.159 178.780 176.600 0.034 0.000 0.994 265 E CA 1.245 57.661 56.400 0.026 0.000 0.801 265 E CB -0.660 29.050 29.700 0.017 0.000 0.743 265 E HN 0.878 nan 8.360 nan 0.000 0.453 266 G N 1.867 110.690 108.800 0.039 0.000 2.534 266 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 266 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 266 G C 0.726 175.659 174.900 0.054 0.000 1.128 266 G CA 1.056 46.181 45.100 0.042 0.000 0.784 266 G HN 0.334 nan 8.290 nan 0.000 0.542 267 D N -0.988 119.459 120.400 0.077 0.000 2.740 267 D HA -0.023 4.617 4.640 0.000 0.000 0.305 267 D C 1.613 177.982 176.300 0.115 0.000 1.583 267 D CA 0.094 54.149 54.000 0.091 0.000 0.790 267 D CB -1.195 39.708 40.800 0.170 0.000 1.187 267 D HN 0.212 nan 8.370 nan 0.000 0.447 268 C N -0.352 119.008 119.300 0.100 0.000 2.419 268 C HA -0.005 4.455 4.460 0.000 0.000 0.281 268 C C 2.035 177.125 174.990 0.166 0.000 1.336 268 C CA 1.190 60.278 59.018 0.118 0.000 1.770 268 C CB -1.757 26.024 27.740 0.067 0.000 1.929 268 C HN 0.510 nan 8.230 nan 0.000 0.509 269 T N -2.202 112.424 114.554 0.120 0.000 3.176 269 T HA 0.597 4.948 4.350 0.000 0.000 0.263 269 T C 0.229 174.951 174.700 0.037 0.000 1.021 269 T CA 0.489 62.665 62.100 0.126 0.000 0.905 269 T CB -0.149 68.761 68.868 0.070 0.000 1.057 269 T HN 0.753 nan 8.240 nan 0.000 0.558 270 A N 2.010 124.808 122.820 -0.037 0.000 2.355 270 A HA 0.838 5.158 4.320 0.000 0.000 0.324 270 A C -0.085 177.196 177.584 -0.505 0.000 1.117 270 A CA -1.281 50.585 52.037 -0.285 0.000 0.785 270 A CB 0.907 19.709 19.000 -0.331 0.000 1.254 270 A HN 0.708 nan 8.150 nan 0.000 0.453 271 I N -1.636 118.505 120.570 -0.715 0.000 2.648 271 I HA 0.734 4.904 4.170 0.000 0.000 0.304 271 I C -1.441 174.307 176.117 -0.614 0.000 1.009 271 I CA -0.869 59.981 61.300 -0.750 0.000 1.114 271 I CB 1.520 38.991 38.000 -0.882 0.000 1.293 271 I HN 0.583 nan 8.210 nan 0.000 0.449 272 Y N 3.240 123.426 120.300 -0.191 0.000 2.409 272 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 272 Y C -0.215 175.642 175.900 -0.072 0.000 1.033 272 Y CA -0.847 57.200 58.100 -0.090 0.000 1.094 272 Y CB 2.237 40.675 38.460 -0.036 0.000 1.210 272 Y HN 0.290 nan 8.280 nan 0.000 0.456 273 V N 4.276 124.248 119.914 0.097 0.000 2.483 273 V HA 0.461 4.581 4.120 0.000 0.000 0.297 273 V C -0.514 175.632 176.094 0.086 0.000 1.027 273 V CA -1.046 61.291 62.300 0.061 0.000 0.855 273 V CB 1.526 33.364 31.823 0.024 0.000 0.995 273 V HN 0.617 nan 8.190 nan 0.000 0.424 274 V N 2.110 122.066 119.914 0.071 0.000 2.743 274 V HA 0.982 5.102 4.120 0.000 0.000 0.301 274 V C 0.231 176.371 176.094 0.076 0.000 1.057 274 V CA -0.057 62.280 62.300 0.061 0.000 1.006 274 V CB 1.421 33.252 31.823 0.013 0.000 1.024 274 V HN 1.028 nan 8.190 nan 0.000 0.473 275 T N 0.006 114.614 114.554 0.090 0.000 2.838 275 T HA 0.515 4.866 4.350 0.000 0.000 0.292 275 T C -0.013 174.786 174.700 0.166 0.000 1.113 275 T CA -0.160 62.020 62.100 0.134 0.000 1.008 275 T CB 1.916 70.861 68.868 0.128 0.000 1.259 275 T HN 0.936 nan 8.240 nan 0.000 0.520 276 N N -0.763 118.067 118.700 0.216 0.000 2.204 276 N HA 0.316 5.056 4.740 0.000 0.000 0.219 276 N C 1.386 176.981 175.510 0.140 0.000 1.151 276 N CA 0.240 53.419 53.050 0.214 0.000 0.867 276 N CB 0.121 38.760 38.487 0.254 0.000 1.043 276 N HN 1.452 nan 8.380 nan 0.000 0.516 277 G N -0.893 107.984 108.800 0.128 0.000 2.168 277 G HA2 0.103 4.063 3.960 0.000 0.000 0.257 277 G HA3 0.103 4.063 3.960 0.000 0.000 0.257 277 G C 0.673 175.612 174.900 0.065 0.000 0.997 277 G CA 0.556 45.711 45.100 0.091 0.000 0.708 277 G HN 1.322 nan 8.290 nan 0.000 0.520 281 L N 2.829 124.062 121.223 0.017 0.000 2.563 281 L HA 0.636 4.976 4.340 0.000 0.000 0.259 281 L C -3.092 173.735 176.870 -0.072 0.000 1.034 281 L CA -1.799 53.011 54.840 -0.050 0.000 0.899 281 L CB 0.680 42.674 42.059 -0.108 0.000 1.159 281 L HN -0.261 nan 8.230 nan 0.000 0.456 282 P HA 0.321 nan 4.420 nan 0.000 0.271 282 P C -2.547 174.724 177.300 -0.049 0.000 1.218 282 P CA -0.736 62.338 63.100 -0.044 0.000 0.780 282 P CB -0.070 31.608 31.700 -0.036 0.000 0.901 283 P HA 0.155 nan 4.420 nan 0.000 0.275 283 P C -2.004 175.280 177.300 -0.028 0.000 1.266 283 P CA -1.569 61.508 63.100 -0.037 0.000 0.793 283 P CB -0.483 31.203 31.700 -0.022 0.000 1.074 284 P HA -0.142 nan 4.420 nan 0.000 0.218 284 P C 1.299 178.591 177.300 -0.014 0.000 1.146 284 P CA 1.972 65.060 63.100 -0.020 0.000 0.813 284 P CB -0.652 31.038 31.700 -0.017 0.000 0.778 285 T N -4.939 109.609 114.554 -0.010 0.000 3.113 285 T HA 0.400 4.750 4.350 0.000 0.000 0.256 285 T C 1.000 175.697 174.700 -0.005 0.000 1.131 285 T CA 0.212 62.309 62.100 -0.005 0.000 1.074 285 T CB -0.678 68.190 68.868 -0.001 0.000 0.944 285 T HN 0.336 nan 8.240 nan 0.000 0.516 286 G N 1.154 109.949 108.800 -0.009 0.000 2.661 286 G HA2 0.045 4.005 3.960 0.000 0.000 0.685 286 G HA3 0.045 4.005 3.960 0.000 0.000 0.685 286 G C -0.329 174.569 174.900 -0.004 0.000 1.298 286 G CA -0.572 44.523 45.100 -0.009 0.000 0.855 286 G HN 1.241 nan 8.290 nan 0.000 0.560 287 V N -1.515 118.396 119.914 -0.005 0.000 3.185 287 V HA 0.793 4.913 4.120 0.000 0.000 0.305 287 V C 1.230 177.334 176.094 0.016 0.000 1.090 287 V CA 0.477 62.779 62.300 0.003 0.000 1.107 287 V CB 0.989 32.809 31.823 -0.005 0.000 1.061 287 V HN 2.325 nan 8.190 nan 0.000 0.480 288 V N -1.409 118.523 119.914 0.030 0.000 3.160 288 V HA 0.753 4.874 4.120 0.000 0.000 0.310 288 V C -2.893 173.237 176.094 0.059 0.000 1.181 288 V CA -2.759 59.565 62.300 0.040 0.000 1.047 288 V CB 1.372 33.221 31.823 0.042 0.000 1.068 288 V HN 0.800 nan 8.190 nan 0.000 0.441 289 P HA 0.308 nan 4.420 nan 0.000 0.266 289 P C -0.235 177.140 177.300 0.124 0.000 1.195 289 P CA 0.524 63.682 63.100 0.097 0.000 0.768 289 P CB 0.339 32.092 31.700 0.088 0.000 0.838 290 A N 3.573 126.491 122.820 0.164 0.000 2.462 290 A HA 0.219 4.539 4.320 0.000 0.000 0.243 290 A C 0.110 177.834 177.584 0.232 0.000 1.076 290 A CA 0.176 52.315 52.037 0.170 0.000 0.773 290 A CB -0.480 18.602 19.000 0.136 0.000 1.010 290 A HN 0.640 nan 8.150 nan 0.000 0.493 291 N N -0.171 118.639 118.700 0.183 0.000 2.292 291 N HA 0.555 5.295 4.740 0.000 0.000 0.303 291 N C -1.490 174.131 175.510 0.184 0.000 1.140 291 N CA -0.795 52.370 53.050 0.190 0.000 0.788 291 N CB 2.268 40.830 38.487 0.125 0.000 1.361 291 N HN 0.352 nan 8.380 nan 0.000 0.489 292 V N 2.039 122.076 119.914 0.204 0.000 2.370 292 V HA 0.376 4.496 4.120 0.000 0.000 0.283 292 V C -0.363 175.822 176.094 0.151 0.000 1.023 292 V CA -0.596 61.810 62.300 0.178 0.000 0.857 292 V CB 1.249 33.191 31.823 0.197 0.000 0.985 292 V HN 0.341 nan 8.190 nan 0.000 0.443 293 V N 5.628 125.614 119.914 0.120 0.000 2.459 293 V HA 0.516 4.636 4.120 0.000 0.000 0.295 293 V C 0.137 176.235 176.094 0.006 0.000 1.029 293 V CA -0.806 61.531 62.300 0.061 0.000 0.874 293 V CB 1.873 33.715 31.823 0.031 0.000 0.985 293 V HN 0.862 nan 8.190 nan 0.000 0.438 294 R N 4.676 125.137 120.500 -0.067 0.000 2.255 294 R HA 0.671 5.011 4.340 0.000 0.000 0.326 294 R C -1.445 174.706 176.300 -0.247 0.000 0.986 294 R CA -0.473 55.448 56.100 -0.298 0.000 0.847 294 R CB 0.712 30.834 30.300 -0.298 0.000 1.111 294 R HN 0.700 nan 8.270 nan 0.000 0.452 295 L N 3.727 124.762 121.223 -0.312 0.000 2.341 295 L HA 0.412 4.753 4.340 0.000 0.000 0.278 295 L C -0.181 176.534 176.870 -0.258 0.000 1.005 295 L CA -1.002 53.703 54.840 -0.225 0.000 0.818 295 L CB 2.001 43.949 42.059 -0.184 0.000 1.259 295 L HN 0.486 nan 8.230 nan 0.000 0.418 296 E N 2.668 122.768 120.200 -0.168 0.000 2.194 296 E HA 0.147 4.497 4.350 0.000 0.000 0.284 296 E C 0.486 177.025 176.600 -0.102 0.000 1.035 296 E CA -0.062 56.258 56.400 -0.134 0.000 0.836 296 E CB 2.222 31.874 29.700 -0.079 0.000 1.070 296 E HN 0.522 nan 8.360 nan 0.000 0.401 297 V N -0.085 119.765 119.914 -0.107 0.000 3.556 297 V HA 0.370 4.490 4.120 0.000 0.000 0.287 297 V C 1.043 177.166 176.094 0.048 0.000 1.422 297 V CA 0.474 62.751 62.300 -0.038 0.000 1.038 297 V CB 0.199 31.911 31.823 -0.185 0.000 0.850 297 V HN 0.734 nan 8.190 nan 0.000 0.437 298 G N 0.763 109.586 108.800 0.038 0.000 2.148 298 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 298 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 298 G C -0.002 174.951 174.900 0.088 0.000 0.981 298 G CA 0.694 45.828 45.100 0.058 0.000 0.670 298 G HN 0.689 nan 8.290 nan 0.000 0.528 299 K N 0.473 120.950 120.400 0.128 0.000 2.513 299 K HA 0.504 4.824 4.320 0.000 0.000 0.251 299 K C -2.751 173.938 176.600 0.148 0.000 0.939 299 K CA -2.087 54.285 56.287 0.141 0.000 0.793 299 K CB 3.109 35.726 32.500 0.196 0.000 1.241 299 K HN -0.044 nan 8.250 nan 0.000 0.431 300 P HA 0.034 nan 4.420 nan 0.000 0.272 300 P C -0.145 176.962 177.300 -0.323 0.000 1.230 300 P CA -0.332 62.752 63.100 -0.027 0.000 0.788 300 P CB 0.569 32.260 31.700 -0.015 0.000 0.949 301 G N 0.716 109.179 108.800 -0.563 0.000 2.444 301 G HA2 0.220 4.180 3.960 0.000 0.000 0.268 301 G HA3 0.220 4.180 3.960 0.000 0.000 0.268 301 G C -1.090 173.598 174.900 -0.353 0.000 1.203 301 G CA -0.251 44.156 45.100 -1.155 0.000 0.835 301 G HN 0.378 nan 8.290 nan 0.000 0.543 302 Y N 3.481 123.593 120.300 -0.314 0.000 2.511 302 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 302 Y C -1.291 174.605 175.900 -0.007 0.000 1.177 302 Y CA -1.439 56.645 58.100 -0.027 0.000 1.422 302 Y CB 0.771 39.343 38.460 0.187 0.000 1.271 302 Y HN 0.347 nan 8.280 nan 0.000 0.550 303 P HA 0.074 nan 4.420 nan 0.000 0.276 303 P C 0.062 177.306 177.300 -0.093 0.000 1.230 303 P CA 0.062 63.033 63.100 -0.215 0.000 0.776 303 P CB 1.374 32.891 31.700 -0.304 0.000 0.888 304 L N 1.293 122.543 121.223 0.045 0.000 2.249 304 L HA 0.191 4.531 4.340 0.000 0.000 0.207 304 L C 1.438 178.335 176.870 0.046 0.000 1.090 304 L CA 0.984 55.892 54.840 0.114 0.000 0.802 304 L CB -0.832 41.319 42.059 0.152 0.000 0.947 304 L HN 0.753 nan 8.230 nan 0.000 0.453 305 G N 0.000 108.803 108.800 0.004 0.000 5.446 305 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 305 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 305 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 305 G HN 0.000 nan 8.290 nan 0.000 0.925