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 1cby_1_A DATA FIRST_RESID 19 DATA SEQUENCE CSAPIIRKPF KHIVLTVPSS DLDNFNTVFY VQPQYINQAL HLANAFQGAI DATA SEQUENCE DPLNLNFNFE KALQIANGIP NSAIVKTLNQ SVIQQTVEIS VMVEQLKKII DATA SEQUENCE QEVLGLVINS TSFWNSVEAT IKGTFTNLDT QIDEAWIFWH SLSAHNTSYY DATA SEQUENCE YNILFSIQNE DTGAVMAVLP LAFEVSVDVE KQKVLFFTIK DSARYEVKMK DATA SEQUENCE ALTLVQALHS SNAPIVDIFN VNNYNLY 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 19 C HA 0.000 nan 4.460 nan 0.000 0.325 19 C C 0.000 174.995 174.990 0.008 0.000 1.270 19 C CA 0.000 59.022 59.018 0.007 0.000 1.963 19 C CB 0.000 27.744 27.740 0.007 0.000 2.134 20 S N 1.132 116.837 115.700 0.008 0.000 2.531 20 S HA 0.572 5.042 4.470 0.000 0.000 0.279 20 S C -0.089 174.517 174.600 0.010 0.000 1.305 20 S CA 0.113 58.318 58.200 0.009 0.000 1.058 20 S CB 0.794 64.000 63.200 0.009 0.000 0.899 20 S HN 1.456 nan 8.310 nan 0.000 0.493 21 A N 4.357 127.184 122.820 0.011 0.000 2.340 21 A HA 0.612 4.932 4.320 0.000 0.000 0.268 21 A C -1.423 176.169 177.584 0.014 0.000 1.100 21 A CA -1.544 50.501 52.037 0.012 0.000 0.803 21 A CB -0.616 18.392 19.000 0.012 0.000 1.043 21 A HN 0.800 nan 8.150 nan 0.000 0.488 22 P HA 0.161 nan 4.420 nan 0.000 0.268 22 P C -0.598 176.714 177.300 0.020 0.000 1.205 22 P CA 0.186 63.297 63.100 0.018 0.000 0.771 22 P CB 0.381 32.092 31.700 0.019 0.000 0.858 23 I N 3.378 123.962 120.570 0.022 0.000 2.496 23 I HA 0.102 4.272 4.170 0.000 0.000 0.285 23 I C 0.755 176.891 176.117 0.031 0.000 1.080 23 I CA -0.284 61.032 61.300 0.025 0.000 1.404 23 I CB 0.274 38.289 38.000 0.025 0.000 1.403 23 I HN 0.138 nan 8.210 nan 0.000 0.539 24 I N 6.859 127.448 120.570 0.033 0.000 2.525 24 I HA 0.502 4.672 4.170 0.000 0.000 0.301 24 I C 0.231 176.378 176.117 0.050 0.000 0.992 24 I CA -0.558 60.766 61.300 0.039 0.000 1.162 24 I CB 1.508 39.527 38.000 0.032 0.000 1.332 24 I HN 0.603 nan 8.210 nan 0.000 0.458 25 R N 2.325 122.865 120.500 0.066 0.000 2.867 25 R HA 0.406 4.746 4.340 0.000 0.000 0.268 25 R C -0.327 176.037 176.300 0.107 0.000 1.014 25 R CA -1.148 55.007 56.100 0.092 0.000 0.946 25 R CB 2.116 32.482 30.300 0.110 0.000 1.208 25 R HN 0.401 nan 8.270 nan 0.000 0.477 26 K N 3.397 123.880 120.400 0.138 0.000 2.472 26 K HA 0.065 4.385 4.320 0.000 0.000 0.280 26 K C -1.935 174.742 176.600 0.129 0.000 1.028 26 K CA -0.908 55.439 56.287 0.100 0.000 1.045 26 K CB 0.414 32.988 32.500 0.124 0.000 0.902 26 K HN 0.336 nan 8.250 nan 0.000 0.478 27 P HA 0.123 nan 4.420 nan 0.000 0.271 27 P C -1.011 176.201 177.300 -0.148 0.000 1.216 27 P CA 0.131 63.238 63.100 0.012 0.000 0.771 27 P CB 0.388 32.074 31.700 -0.023 0.000 0.864 28 F N 0.979 120.951 119.950 0.037 0.000 2.588 28 F HA 0.392 4.919 4.527 0.000 0.000 0.310 28 F C 0.707 176.540 175.800 0.055 0.000 1.082 28 F CA -0.815 57.204 58.000 0.033 0.000 0.929 28 F CB 2.501 41.530 39.000 0.047 0.000 1.254 28 F HN 0.042 nan 8.300 nan 0.000 0.455 29 K N 1.631 122.167 120.400 0.228 0.000 2.156 29 K HA 0.244 4.564 4.320 0.000 0.000 0.271 29 K C -0.916 175.820 176.600 0.227 0.000 0.995 29 K CA -0.631 55.761 56.287 0.176 0.000 0.890 29 K CB 1.135 33.695 32.500 0.100 0.000 1.073 29 K HN 0.625 nan 8.250 nan 0.000 0.454 30 H N 4.750 123.883 119.070 0.105 0.000 2.697 30 H HA 0.296 4.852 4.556 0.000 0.000 0.270 30 H C -1.159 174.212 175.328 0.071 0.000 1.188 30 H CA -0.520 55.583 56.048 0.092 0.000 1.322 30 H CB 0.162 29.974 29.762 0.084 0.000 1.405 30 H HN 0.496 nan 8.280 nan 0.000 0.502 31 I N 5.502 125.992 120.570 -0.134 0.000 2.355 31 I HA 0.133 4.303 4.170 0.000 0.000 0.288 31 I C -0.022 176.003 176.117 -0.153 0.000 0.999 31 I CA -0.978 60.268 61.300 -0.089 0.000 1.163 31 I CB 2.047 40.038 38.000 -0.014 0.000 1.316 31 I HN 0.192 nan 8.210 nan 0.000 0.454 32 V N 7.536 127.380 119.914 -0.117 0.000 2.372 32 V HA 0.230 4.350 4.120 0.000 0.000 0.261 32 V C 0.233 176.297 176.094 -0.050 0.000 1.055 32 V CA -0.257 61.985 62.300 -0.096 0.000 0.930 32 V CB 0.924 32.720 31.823 -0.045 0.000 1.031 32 V HN 0.527 nan 8.190 nan 0.000 0.479 33 L N 5.138 126.328 121.223 -0.055 0.000 2.264 33 L HA 0.497 4.838 4.340 0.000 0.000 0.289 33 L C 0.024 176.877 176.870 -0.028 0.000 1.044 33 L CA 0.066 54.883 54.840 -0.038 0.000 0.807 33 L CB 1.606 43.650 42.059 -0.025 0.000 1.192 33 L HN 0.622 nan 8.230 nan 0.000 0.425 34 T N 3.772 118.315 114.554 -0.019 0.000 2.912 34 T HA 0.358 4.708 4.350 0.000 0.000 0.326 34 T C -0.680 174.006 174.700 -0.023 0.000 1.080 34 T CA -0.288 61.816 62.100 0.006 0.000 1.000 34 T CB 1.601 70.489 68.868 0.033 0.000 1.008 34 T HN 0.269 nan 8.240 nan 0.000 0.473 35 V N 5.450 125.344 119.914 -0.033 0.000 2.656 35 V HA 0.641 4.761 4.120 0.000 0.000 0.307 35 V C -2.168 173.914 176.094 -0.020 0.000 1.051 35 V CA -2.263 59.988 62.300 -0.081 0.000 0.893 35 V CB 1.856 33.536 31.823 -0.239 0.000 0.999 35 V HN 0.711 nan 8.190 nan 0.000 0.426 36 P HA 0.147 nan 4.420 nan 0.000 0.263 36 P C -0.389 176.943 177.300 0.053 0.000 1.195 36 P CA 0.395 63.507 63.100 0.019 0.000 0.762 36 P CB 0.886 32.591 31.700 0.008 0.000 0.799 37 S N 1.471 117.217 115.700 0.077 0.000 2.610 37 S HA 0.212 4.683 4.470 0.000 0.000 0.273 37 S C 1.332 175.989 174.600 0.094 0.000 1.274 37 S CA -0.526 57.740 58.200 0.110 0.000 1.023 37 S CB 0.629 63.896 63.200 0.112 0.000 0.962 37 S HN 0.391 nan 8.310 nan 0.000 0.523 38 S N 2.015 117.780 115.700 0.108 0.000 2.496 38 S HA 0.153 4.623 4.470 0.000 0.000 0.224 38 S C 0.240 174.893 174.600 0.088 0.000 0.996 38 S CA 0.197 58.451 58.200 0.090 0.000 0.927 38 S CB -0.116 63.140 63.200 0.093 0.000 0.774 38 S HN 0.748 nan 8.310 nan 0.000 0.524 39 D N -0.658 119.800 120.400 0.097 0.000 2.652 39 D HA 0.362 5.002 4.640 0.000 0.000 0.285 39 D C -0.924 175.431 176.300 0.091 0.000 1.173 39 D CA -0.647 53.416 54.000 0.105 0.000 0.981 39 D CB 1.177 42.055 40.800 0.129 0.000 1.440 39 D HN -0.048 nan 8.370 nan 0.000 0.485 40 L N 1.195 122.470 121.223 0.085 0.000 2.456 40 L HA 0.191 4.531 4.340 0.000 0.000 0.272 40 L C 0.137 177.054 176.870 0.078 0.000 1.189 40 L CA 0.392 55.272 54.840 0.067 0.000 0.846 40 L CB 0.285 42.373 42.059 0.048 0.000 1.111 40 L HN 0.232 nan 8.230 nan 0.000 0.475 41 D N 2.360 122.810 120.400 0.082 0.000 2.476 41 D HA 0.208 4.848 4.640 0.000 0.000 0.251 41 D C -0.556 175.806 176.300 0.103 0.000 1.291 41 D CA -0.462 53.611 54.000 0.122 0.000 0.939 41 D CB 0.990 41.876 40.800 0.143 0.000 1.221 41 D HN 0.443 nan 8.370 nan 0.000 0.567 42 N N 2.764 121.492 118.700 0.045 0.000 2.389 42 N HA 0.214 4.954 4.740 0.000 0.000 0.260 42 N C -1.075 174.359 175.510 -0.128 0.000 1.191 42 N CA -0.262 52.762 53.050 -0.044 0.000 0.885 42 N CB 0.422 38.820 38.487 -0.147 0.000 1.162 42 N HN 0.150 nan 8.380 nan 0.000 0.512 43 F N 0.484 120.506 119.950 0.120 0.000 2.520 43 F HA 0.327 4.855 4.527 0.000 0.000 0.322 43 F C 0.194 175.957 175.800 -0.063 0.000 1.103 43 F CA -1.368 56.653 58.000 0.036 0.000 0.926 43 F CB 1.353 40.358 39.000 0.008 0.000 1.154 43 F HN -0.056 nan 8.300 nan 0.000 0.453 44 N N 1.925 120.606 118.700 -0.032 0.000 2.415 44 N HA 0.231 4.971 4.740 0.000 0.000 0.246 44 N C -1.037 174.275 175.510 -0.330 0.000 1.078 44 N CA -0.112 52.614 53.050 -0.538 0.000 0.942 44 N CB 0.495 38.394 38.487 -0.981 0.000 1.140 44 N HN 0.528 nan 8.380 nan 0.000 0.501 45 T N 2.092 116.464 114.554 -0.304 0.000 2.845 45 T HA 0.283 4.633 4.350 0.000 0.000 0.288 45 T C -0.116 174.391 174.700 -0.322 0.000 0.980 45 T CA -0.425 61.478 62.100 -0.328 0.000 1.071 45 T CB 1.588 70.206 68.868 -0.416 0.000 0.941 45 T HN 0.089 nan 8.240 nan 0.000 0.487 46 V N 4.640 124.446 119.914 -0.180 0.000 2.443 46 V HA 0.454 4.574 4.120 0.000 0.000 0.293 46 V C -1.138 175.186 176.094 0.384 0.000 1.021 46 V CA -0.877 61.451 62.300 0.046 0.000 0.848 46 V CB 1.082 32.994 31.823 0.148 0.000 0.998 46 V HN 0.719 nan 8.190 nan 0.000 0.424 47 F N 4.501 124.524 119.950 0.121 0.000 2.426 47 F HA 0.483 5.010 4.527 0.000 0.000 0.348 47 F C -0.391 175.531 175.800 0.204 0.000 1.124 47 F CA -1.701 56.387 58.000 0.147 0.000 1.008 47 F CB 1.556 40.611 39.000 0.092 0.000 1.139 47 F HN 0.542 nan 8.300 nan 0.000 0.452 48 Y N 5.147 125.599 120.300 0.255 0.000 2.863 48 Y HA 0.567 5.118 4.550 0.000 0.000 0.348 48 Y C -0.933 175.008 175.900 0.068 0.000 1.028 48 Y CA -0.796 57.404 58.100 0.167 0.000 1.213 48 Y CB 0.479 39.035 38.460 0.160 0.000 1.120 48 Y HN 0.353 nan 8.280 nan 0.000 0.598 49 V N 0.600 120.522 119.914 0.014 0.000 3.181 49 V HA 0.608 4.728 4.120 0.000 0.000 0.307 49 V C -1.102 175.007 176.094 0.024 0.000 1.310 49 V CA -1.253 61.056 62.300 0.015 0.000 1.067 49 V CB 1.975 33.782 31.823 -0.026 0.000 1.081 49 V HN 0.427 nan 8.190 nan 0.000 0.453 50 Q N 0.578 120.446 119.800 0.115 0.000 2.214 50 Q HA 0.429 4.769 4.340 0.000 0.000 0.251 50 Q C -2.021 174.014 176.000 0.058 0.000 0.936 50 Q CA -1.657 54.206 55.803 0.101 0.000 0.894 50 Q CB 1.859 30.707 28.738 0.183 0.000 1.252 50 Q HN 0.560 nan 8.270 nan 0.000 0.448 51 P HA -0.312 nan 4.420 nan 0.000 0.217 51 P C 1.055 178.299 177.300 -0.093 0.000 1.162 51 P CA 1.514 64.600 63.100 -0.023 0.000 0.901 51 P CB 0.116 31.796 31.700 -0.033 0.000 0.793 52 Q N -1.635 118.028 119.800 -0.228 0.000 2.508 52 Q HA -0.164 4.177 4.340 0.000 0.000 0.214 52 Q C 0.550 176.230 176.000 -0.533 0.000 0.979 52 Q CA 1.554 57.110 55.803 -0.412 0.000 0.911 52 Q CB -0.840 27.557 28.738 -0.568 0.000 0.969 52 Q HN 0.387 nan 8.270 nan 0.000 0.504 53 Y N -0.384 119.880 120.300 -0.060 0.000 2.557 53 Y HA 0.357 4.908 4.550 0.000 0.000 0.247 53 Y C 1.708 177.542 175.900 -0.109 0.000 1.164 53 Y CA -0.915 57.137 58.100 -0.080 0.000 1.218 53 Y CB 0.298 38.709 38.460 -0.082 0.000 1.210 53 Y HN -0.038 nan 8.280 nan 0.000 0.529 54 I N 0.099 120.677 120.570 0.013 0.000 2.226 54 I HA -0.329 3.842 4.170 0.000 0.000 0.245 54 I C 2.270 178.376 176.117 -0.019 0.000 1.100 54 I CA 1.599 62.895 61.300 -0.007 0.000 1.374 54 I CB -0.195 37.846 38.000 0.068 0.000 1.057 54 I HN 0.362 nan 8.210 nan 0.000 0.413 55 N N 0.365 119.053 118.700 -0.021 0.000 2.069 55 N HA -0.297 4.443 4.740 0.000 0.000 0.191 55 N C 2.018 177.528 175.510 0.000 0.000 1.031 55 N CA 1.219 54.263 53.050 -0.010 0.000 0.852 55 N CB 0.012 38.469 38.487 -0.049 0.000 1.018 55 N HN 0.337 nan 8.380 nan 0.000 0.423 56 Q N 0.213 119.993 119.800 -0.033 0.000 2.084 56 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 56 Q C 1.970 177.963 176.000 -0.011 0.000 0.978 56 Q CA 1.603 57.387 55.803 -0.032 0.000 0.844 56 Q CB -0.154 28.617 28.738 0.055 0.000 0.898 56 Q HN 0.464 nan 8.270 nan 0.000 0.426 57 A N 0.582 123.333 122.820 -0.115 0.000 1.902 57 A HA -0.177 4.143 4.320 0.000 0.000 0.217 57 A C 1.966 179.517 177.584 -0.054 0.000 1.181 57 A CA 1.233 53.084 52.037 -0.311 0.000 0.623 57 A CB -0.709 17.721 19.000 -0.949 0.000 0.818 57 A HN 0.457 nan 8.150 nan 0.000 0.443 58 L N -0.851 120.438 121.223 0.109 0.000 2.083 58 L HA -0.131 4.210 4.340 0.000 0.000 0.209 58 L C 2.273 179.255 176.870 0.186 0.000 1.083 58 L CA 2.135 57.130 54.840 0.258 0.000 0.752 58 L CB -0.987 41.146 42.059 0.125 0.000 0.899 58 L HN 0.526 nan 8.230 nan 0.000 0.433 59 H N -1.235 117.849 119.070 0.023 0.000 2.293 59 H HA -0.100 4.456 4.556 0.000 0.000 0.300 59 H C 2.198 177.538 175.328 0.020 0.000 1.082 59 H CA 1.936 57.991 56.048 0.012 0.000 1.308 59 H CB -0.350 29.406 29.762 -0.009 0.000 1.375 59 H HN 0.207 nan 8.280 nan 0.000 0.495 60 L N -0.361 120.960 121.223 0.163 0.000 2.042 60 L HA -0.206 4.135 4.340 0.000 0.000 0.210 60 L C 2.680 179.670 176.870 0.200 0.000 1.076 60 L CA 1.060 55.981 54.840 0.136 0.000 0.749 60 L CB -0.529 41.615 42.059 0.142 0.000 0.893 60 L HN 0.328 nan 8.230 nan 0.000 0.432 61 A N 0.285 123.224 122.820 0.197 0.000 1.858 61 A HA -0.233 4.088 4.320 0.000 0.000 0.216 61 A C 2.071 179.746 177.584 0.153 0.000 1.190 61 A CA 2.092 54.237 52.037 0.179 0.000 0.617 61 A CB -0.654 18.498 19.000 0.254 0.000 0.827 61 A HN 0.432 nan 8.150 nan 0.000 0.443 62 N N 0.523 119.287 118.700 0.106 0.000 2.149 62 N HA -0.118 4.622 4.740 0.000 0.000 0.188 62 N C 1.805 177.322 175.510 0.012 0.000 1.019 62 N CA 1.604 54.689 53.050 0.058 0.000 0.857 62 N CB -0.656 37.818 38.487 -0.021 0.000 0.997 62 N HN 0.487 nan 8.380 nan 0.000 0.426 63 A N 0.105 122.894 122.820 -0.052 0.000 1.940 63 A HA -0.088 4.232 4.320 0.000 0.000 0.219 63 A C 1.608 179.014 177.584 -0.297 0.000 1.176 63 A CA 1.028 52.950 52.037 -0.192 0.000 0.631 63 A CB -0.798 18.007 19.000 -0.324 0.000 0.814 63 A HN 0.229 nan 8.150 nan 0.000 0.446 64 F N 0.084 120.041 119.950 0.011 0.000 2.811 64 F HA 0.010 4.537 4.527 0.000 0.000 0.301 64 F C 2.351 178.326 175.800 0.290 0.000 1.151 64 F CA 0.492 58.542 58.000 0.084 0.000 1.412 64 F CB 0.031 39.068 39.000 0.063 0.000 1.113 64 F HN 0.223 nan 8.300 nan 0.000 0.579 65 Q N -0.035 119.971 119.800 0.344 0.000 2.124 65 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 65 Q C 2.566 178.624 176.000 0.097 0.000 0.977 65 Q CA 1.361 57.334 55.803 0.283 0.000 0.850 65 Q CB -1.020 27.805 28.738 0.144 0.000 0.901 65 Q HN 0.467 nan 8.270 nan 0.000 0.429 66 G N 0.542 109.347 108.800 0.008 0.000 2.564 66 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 66 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 66 G C 1.362 176.209 174.900 -0.088 0.000 1.124 66 G CA 0.879 45.943 45.100 -0.060 0.000 0.764 66 G HN 0.410 nan 8.290 nan 0.000 0.550 67 A N 0.075 122.850 122.820 -0.075 0.000 2.123 67 A HA 0.340 4.661 4.320 0.000 0.000 0.214 67 A C 0.934 178.325 177.584 -0.322 0.000 1.152 67 A CA 0.120 51.990 52.037 -0.278 0.000 0.728 67 A CB 0.069 18.798 19.000 -0.451 0.000 0.814 67 A HN 0.225 nan 8.150 nan 0.000 0.464 68 I N 1.690 122.168 120.570 -0.153 0.000 2.337 68 I HA 0.103 4.273 4.170 0.000 0.000 0.291 68 I C -0.235 175.796 176.117 -0.143 0.000 1.046 68 I CA -0.642 60.569 61.300 -0.147 0.000 1.324 68 I CB 0.181 38.089 38.000 -0.154 0.000 1.409 68 I HN 0.160 nan 8.210 nan 0.000 0.494 69 D N 10.193 130.499 120.400 -0.157 0.000 2.412 69 D HA 0.026 4.667 4.640 0.000 0.000 0.257 69 D C -1.290 174.931 176.300 -0.132 0.000 1.217 69 D CA -1.183 52.739 54.000 -0.131 0.000 0.897 69 D CB 1.634 42.357 40.800 -0.128 0.000 1.132 69 D HN 0.325 nan 8.370 nan 0.000 0.493 70 P HA -0.139 nan 4.420 nan 0.000 0.219 70 P C 1.553 178.794 177.300 -0.098 0.000 1.146 70 P CA 0.851 63.901 63.100 -0.083 0.000 0.808 70 P CB 0.510 32.185 31.700 -0.041 0.000 0.779 71 L N -0.090 121.076 121.223 -0.096 0.000 2.262 71 L HA 0.069 4.409 4.340 0.000 0.000 0.197 71 L C 2.140 178.927 176.870 -0.139 0.000 1.073 71 L CA 1.043 55.831 54.840 -0.087 0.000 0.800 71 L CB -0.662 41.370 42.059 -0.043 0.000 0.987 71 L HN 0.009 nan 8.230 nan 0.000 0.470 72 N N 0.380 118.991 118.700 -0.148 0.000 2.280 72 N HA 0.019 4.759 4.740 0.000 0.000 0.192 72 N C 0.976 176.268 175.510 -0.364 0.000 1.109 72 N CA 0.021 52.971 53.050 -0.167 0.000 0.855 72 N CB 0.471 38.941 38.487 -0.028 0.000 0.974 72 N HN 0.222 nan 8.380 nan 0.000 0.482 73 L N -0.391 120.593 121.223 -0.399 0.000 4.137 73 L HA -0.285 4.055 4.340 0.000 0.000 0.421 73 L C -0.112 176.581 176.870 -0.294 0.000 1.162 73 L CA 0.358 54.953 54.840 -0.407 0.000 0.978 73 L CB -2.021 39.593 42.059 -0.743 0.000 1.957 73 L HN 0.272 nan 8.230 nan 0.000 0.978 74 N N 0.028 118.524 118.700 -0.340 0.000 2.487 74 N HA 0.374 5.114 4.740 0.000 0.000 0.292 74 N C -0.549 174.813 175.510 -0.247 0.000 1.108 74 N CA -0.375 52.339 53.050 -0.561 0.000 0.956 74 N CB 0.751 38.927 38.487 -0.518 0.000 1.176 74 N HN 0.099 nan 8.380 nan 0.000 0.484 75 F N 2.980 122.733 119.950 -0.328 0.000 2.467 75 F HA 0.279 4.806 4.527 0.000 0.000 0.362 75 F C 0.419 176.179 175.800 -0.067 0.000 1.090 75 F CA -0.348 57.564 58.000 -0.147 0.000 1.202 75 F CB 0.314 39.263 39.000 -0.085 0.000 1.113 75 F HN 0.420 nan 8.300 nan 0.000 0.541 76 N N 6.746 125.199 118.700 -0.411 0.000 2.462 76 N HA -0.006 4.735 4.740 0.000 0.000 0.242 76 N C 0.765 176.115 175.510 -0.265 0.000 1.010 76 N CA -0.163 52.748 53.050 -0.231 0.000 0.939 76 N CB 0.363 38.731 38.487 -0.199 0.000 1.127 76 N HN 0.740 nan 8.380 nan 0.000 0.509 77 F N 4.040 123.916 119.950 -0.124 0.000 2.095 77 F HA -0.146 4.381 4.527 0.000 0.000 0.298 77 F C 1.931 177.701 175.800 -0.050 0.000 1.104 77 F CA 1.565 59.560 58.000 -0.009 0.000 1.232 77 F CB 0.251 39.309 39.000 0.097 0.000 0.987 77 F HN 0.519 nan 8.300 nan 0.000 0.475 78 E N 0.394 120.555 120.200 -0.065 0.000 2.058 78 E HA -0.281 4.070 4.350 0.000 0.000 0.194 78 E C 2.250 178.730 176.600 -0.199 0.000 0.997 78 E CA 1.505 57.817 56.400 -0.147 0.000 0.801 78 E CB -0.619 29.057 29.700 -0.041 0.000 0.746 78 E HN 0.436 nan 8.360 nan 0.000 0.450 79 K N 0.404 120.694 120.400 -0.184 0.000 2.211 79 K HA -0.025 4.295 4.320 0.000 0.000 0.203 79 K C 2.042 178.505 176.600 -0.229 0.000 1.050 79 K CA 0.860 57.036 56.287 -0.185 0.000 0.945 79 K CB 0.002 32.400 32.500 -0.170 0.000 0.732 79 K HN 0.064 nan 8.250 nan 0.000 0.451 80 A N 0.912 123.563 122.820 -0.281 0.000 1.902 80 A HA -0.148 4.172 4.320 0.000 0.000 0.217 80 A C 1.910 179.422 177.584 -0.119 0.000 1.181 80 A CA 1.152 53.094 52.037 -0.158 0.000 0.623 80 A CB -0.423 18.479 19.000 -0.163 0.000 0.818 80 A HN 0.226 nan 8.150 nan 0.000 0.443 81 L N -0.321 120.720 121.223 -0.303 0.000 2.056 81 L HA -0.180 4.161 4.340 0.000 0.000 0.207 81 L C 2.709 179.477 176.870 -0.171 0.000 1.078 81 L CA 2.338 57.020 54.840 -0.263 0.000 0.749 81 L CB -1.023 40.813 42.059 -0.372 0.000 0.901 81 L HN 0.690 nan 8.230 nan 0.000 0.433 82 Q N 0.026 119.721 119.800 -0.176 0.000 2.061 82 Q HA -0.219 4.122 4.340 0.000 0.000 0.204 82 Q C 2.146 178.020 176.000 -0.211 0.000 0.984 82 Q CA 2.187 57.907 55.803 -0.138 0.000 0.846 82 Q CB -0.408 28.266 28.738 -0.107 0.000 0.902 82 Q HN 0.532 nan 8.270 nan 0.000 0.421 83 I N 0.596 120.944 120.570 -0.370 0.000 2.252 83 I HA -0.228 3.942 4.170 0.000 0.000 0.245 83 I C 2.475 178.264 176.117 -0.546 0.000 1.102 83 I CA 0.817 61.633 61.300 -0.806 0.000 1.385 83 I CB -0.637 36.808 38.000 -0.926 0.000 1.064 83 I HN 0.417 nan 8.210 nan 0.000 0.414 84 A N 1.279 123.971 122.820 -0.213 0.000 1.865 84 A HA -0.267 4.053 4.320 0.000 0.000 0.217 84 A C 1.881 179.431 177.584 -0.056 0.000 1.191 84 A CA 2.322 54.349 52.037 -0.016 0.000 0.623 84 A CB -1.203 17.862 19.000 0.108 0.000 0.826 84 A HN 0.521 nan 8.150 nan 0.000 0.444 85 N N -0.529 118.132 118.700 -0.065 0.000 2.575 85 N HA 0.108 4.848 4.740 0.000 0.000 0.192 85 N C 1.118 176.616 175.510 -0.020 0.000 1.200 85 N CA 0.377 53.406 53.050 -0.035 0.000 0.897 85 N CB 0.018 38.486 38.487 -0.033 0.000 0.990 85 N HN 0.519 nan 8.380 nan 0.000 0.449 86 G N -0.376 108.402 108.800 -0.036 0.000 2.944 86 G HA2 0.135 4.096 3.960 0.000 0.000 0.223 86 G HA3 0.135 4.096 3.960 0.000 0.000 0.223 86 G C 0.336 175.274 174.900 0.063 0.000 1.071 86 G CA -0.273 44.863 45.100 0.061 0.000 0.806 86 G HN 0.080 nan 8.290 nan 0.000 0.538 87 I N 3.297 123.857 120.570 -0.016 0.000 2.598 87 I HA 0.170 4.340 4.170 0.000 0.000 0.284 87 I C -1.874 174.245 176.117 0.003 0.000 1.140 87 I CA -2.385 58.909 61.300 -0.009 0.000 1.420 87 I CB 0.508 38.480 38.000 -0.046 0.000 1.387 87 I HN 0.019 nan 8.210 nan 0.000 0.553 88 P HA 0.105 nan 4.420 nan 0.000 0.275 88 P C -0.455 176.836 177.300 -0.015 0.000 1.227 88 P CA -0.186 62.908 63.100 -0.009 0.000 0.781 88 P CB 0.484 32.170 31.700 -0.022 0.000 0.906 89 N N -0.599 118.095 118.700 -0.010 0.000 2.727 89 N HA -0.121 4.619 4.740 0.000 0.000 0.251 89 N C -0.196 175.312 175.510 -0.003 0.000 1.040 89 N CA 1.266 54.313 53.050 -0.006 0.000 0.712 89 N CB -1.970 36.512 38.487 -0.008 0.000 0.912 89 N HN 0.709 nan 8.380 nan 0.000 0.545 90 S N -2.059 113.641 115.700 0.001 0.000 2.720 90 S HA 0.951 5.422 4.470 0.000 0.000 0.287 90 S C -0.914 173.692 174.600 0.009 0.000 1.168 90 S CA -0.342 57.862 58.200 0.007 0.000 0.832 90 S CB 2.888 66.098 63.200 0.017 0.000 1.166 90 S HN 0.883 nan 8.310 nan 0.000 0.493 91 A N 0.396 123.225 122.820 0.014 0.000 2.540 91 A HA 0.659 4.980 4.320 0.000 0.000 0.297 91 A C -1.159 176.437 177.584 0.021 0.000 1.056 91 A CA -0.768 51.277 52.037 0.014 0.000 0.700 91 A CB 0.723 19.728 19.000 0.007 0.000 1.280 91 A HN 0.824 nan 8.150 nan 0.000 0.398 92 I N 3.523 124.107 120.570 0.023 0.000 2.363 92 I HA 0.109 4.279 4.170 0.000 0.000 0.292 92 I C 1.182 177.315 176.117 0.027 0.000 1.075 92 I CA -0.240 61.078 61.300 0.030 0.000 1.333 92 I CB 1.092 39.109 38.000 0.029 0.000 1.415 92 I HN 0.513 nan 8.210 nan 0.000 0.502 93 V N 5.624 125.553 119.914 0.025 0.000 2.255 93 V HA -0.044 4.076 4.120 0.000 0.000 0.243 93 V C 0.973 177.086 176.094 0.033 0.000 1.038 93 V CA 1.519 63.833 62.300 0.023 0.000 1.008 93 V CB -0.314 31.518 31.823 0.016 0.000 0.645 93 V HN 0.666 nan 8.190 nan 0.000 0.449 94 K N 0.060 120.485 120.400 0.043 0.000 2.546 94 K HA 0.419 4.739 4.320 0.000 0.000 0.264 94 K C -1.053 175.597 176.600 0.084 0.000 0.937 94 K CA -0.109 56.212 56.287 0.056 0.000 0.833 94 K CB 2.408 34.935 32.500 0.044 0.000 1.378 94 K HN 0.433 nan 8.250 nan 0.000 0.432 95 T N -0.314 114.311 114.554 0.118 0.000 2.926 95 T HA 0.821 5.171 4.350 0.000 0.000 0.289 95 T C -0.816 173.957 174.700 0.122 0.000 1.054 95 T CA -0.876 61.347 62.100 0.206 0.000 1.015 95 T CB 1.767 70.870 68.868 0.391 0.000 1.167 95 T HN 0.422 nan 8.240 nan 0.000 0.526 96 L N 0.479 121.731 121.223 0.047 0.000 2.556 96 L HA 0.676 5.016 4.340 0.000 0.000 0.257 96 L C -1.677 174.951 176.870 -0.403 0.000 0.955 96 L CA -0.360 54.413 54.840 -0.112 0.000 0.850 96 L CB 2.263 44.286 42.059 -0.060 0.000 1.398 96 L HN 1.060 nan 8.230 nan 0.000 0.412 97 N N 3.643 122.112 118.700 -0.385 0.000 3.112 97 N HA 0.408 5.148 4.740 0.000 0.000 0.231 97 N C -1.992 173.389 175.510 -0.214 0.000 1.385 97 N CA -0.208 52.550 53.050 -0.486 0.000 0.790 97 N CB 0.780 38.688 38.487 -0.964 0.000 1.563 97 N HN 0.777 nan 8.380 nan 0.000 0.613 98 Q N 0.080 119.812 119.800 -0.114 0.000 2.829 98 Q HA 0.278 4.618 4.340 0.000 0.000 0.296 98 Q C -1.627 174.380 176.000 0.012 0.000 0.893 98 Q CA -0.936 54.844 55.803 -0.038 0.000 0.772 98 Q CB 0.480 29.201 28.738 -0.030 0.000 1.489 98 Q HN 0.128 nan 8.270 nan 0.000 0.420 99 S N 0.630 116.349 115.700 0.032 0.000 2.510 99 S HA 0.238 4.708 4.470 0.000 0.000 0.279 99 S C 0.788 175.420 174.600 0.053 0.000 1.284 99 S CA 0.040 58.275 58.200 0.057 0.000 1.059 99 S CB 0.928 64.160 63.200 0.054 0.000 0.901 99 S HN 0.602 nan 8.310 nan 0.000 0.491 100 V N 1.063 121.022 119.914 0.074 0.000 3.645 100 V HA 0.488 4.608 4.120 0.000 0.000 0.275 100 V C 0.086 176.202 176.094 0.037 0.000 1.356 100 V CA 0.239 62.576 62.300 0.061 0.000 1.051 100 V CB -0.076 31.804 31.823 0.096 0.000 0.828 100 V HN 0.642 nan 8.190 nan 0.000 0.441 101 I N 1.636 122.231 120.570 0.042 0.000 2.548 101 I HA 0.528 4.699 4.170 0.000 0.000 0.287 101 I C -1.223 174.923 176.117 0.049 0.000 1.103 101 I CA -0.076 61.233 61.300 0.016 0.000 1.049 101 I CB 1.814 39.791 38.000 -0.038 0.000 1.232 101 I HN 0.334 nan 8.210 nan 0.000 0.429 102 Q N 7.144 126.967 119.800 0.039 0.000 3.429 102 Q HA 0.415 4.755 4.340 0.000 0.000 0.237 102 Q C -0.833 175.190 176.000 0.038 0.000 0.932 102 Q CA -0.428 55.404 55.803 0.048 0.000 0.731 102 Q CB 1.957 30.718 28.738 0.039 0.000 1.383 102 Q HN 0.748 nan 8.270 nan 0.000 0.446 103 Q N -1.407 118.423 119.800 0.051 0.000 2.943 103 Q HA 0.359 4.700 4.340 0.000 0.000 0.305 103 Q C -1.362 174.672 176.000 0.058 0.000 0.873 103 Q CA -0.902 54.923 55.803 0.036 0.000 0.773 103 Q CB 0.707 29.452 28.738 0.013 0.000 1.501 103 Q HN 0.076 nan 8.270 nan 0.000 0.442 104 T N 1.431 116.008 114.554 0.037 0.000 2.794 104 T HA 0.557 4.907 4.350 0.000 0.000 0.296 104 T C -0.214 174.504 174.700 0.029 0.000 0.949 104 T CA -0.119 62.009 62.100 0.046 0.000 1.101 104 T CB 0.551 69.431 68.868 0.019 0.000 0.905 104 T HN 0.522 nan 8.240 nan 0.000 0.516 105 V N 0.992 120.936 119.914 0.049 0.000 3.147 105 V HA 0.582 4.702 4.120 0.000 0.000 0.306 105 V C -0.568 175.488 176.094 -0.063 0.000 1.209 105 V CA -1.397 60.883 62.300 -0.033 0.000 1.023 105 V CB 2.111 33.870 31.823 -0.106 0.000 1.059 105 V HN 0.795 nan 8.190 nan 0.000 0.435 106 E N 0.704 120.837 120.200 -0.112 0.000 2.259 106 E HA 0.441 4.791 4.350 0.000 0.000 0.281 106 E C 0.595 177.067 176.600 -0.213 0.000 1.027 106 E CA -0.502 55.815 56.400 -0.137 0.000 0.838 106 E CB 1.459 31.093 29.700 -0.109 0.000 1.066 106 E HN 0.651 nan 8.360 nan 0.000 0.401 107 I N 3.160 123.578 120.570 -0.253 0.000 2.236 107 I HA -0.379 3.791 4.170 0.000 0.000 0.249 107 I C 2.374 178.326 176.117 -0.275 0.000 1.102 107 I CA 1.521 62.611 61.300 -0.350 0.000 1.365 107 I CB -0.523 37.328 38.000 -0.249 0.000 1.051 107 I HN 0.593 nan 8.210 nan 0.000 0.420 108 S N 0.855 116.450 115.700 -0.174 0.000 2.359 108 S HA -0.179 4.291 4.470 0.000 0.000 0.223 108 S C 1.989 176.502 174.600 -0.145 0.000 1.039 108 S CA 1.645 59.768 58.200 -0.129 0.000 1.042 108 S CB -1.214 61.932 63.200 -0.091 0.000 0.915 108 S HN 0.279 nan 8.310 nan 0.000 0.439 109 V N 2.404 122.227 119.914 -0.151 0.000 2.343 109 V HA -0.180 3.940 4.120 0.000 0.000 0.247 109 V C 2.653 178.639 176.094 -0.180 0.000 1.051 109 V CA 2.227 64.443 62.300 -0.141 0.000 1.036 109 V CB -0.944 30.806 31.823 -0.123 0.000 0.654 109 V HN 0.578 nan 8.190 nan 0.000 0.451 110 M N -0.057 119.380 119.600 -0.271 0.000 2.117 110 M HA -0.147 4.333 4.480 0.000 0.000 0.262 110 M C 2.086 178.202 176.300 -0.306 0.000 1.065 110 M CA 1.823 56.907 55.300 -0.360 0.000 1.114 110 M CB -0.162 32.051 32.600 -0.646 0.000 1.361 110 M HN 0.202 nan 8.290 nan 0.000 0.408 111 V N 0.892 120.644 119.914 -0.269 0.000 2.392 111 V HA -0.283 3.837 4.120 0.000 0.000 0.249 111 V C 2.037 178.082 176.094 -0.083 0.000 1.059 111 V CA 2.222 64.436 62.300 -0.143 0.000 1.051 111 V CB -0.921 30.849 31.823 -0.089 0.000 0.658 111 V HN 0.556 nan 8.190 nan 0.000 0.455 112 E N -0.717 119.426 120.200 -0.096 0.000 2.077 112 E HA -0.241 4.110 4.350 0.000 0.000 0.193 112 E C 2.399 178.958 176.600 -0.068 0.000 0.989 112 E CA 1.042 57.397 56.400 -0.076 0.000 0.800 112 E CB -0.189 29.462 29.700 -0.082 0.000 0.746 112 E HN 0.459 nan 8.360 nan 0.000 0.452 113 Q N 0.756 120.508 119.800 -0.080 0.000 2.030 113 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 113 Q C 2.373 178.361 176.000 -0.020 0.000 0.986 113 Q CA 1.314 57.082 55.803 -0.059 0.000 0.843 113 Q CB -0.306 28.388 28.738 -0.074 0.000 0.904 113 Q HN 0.342 nan 8.270 nan 0.000 0.420 114 L N 0.476 121.694 121.223 -0.007 0.000 2.079 114 L HA -0.193 4.148 4.340 0.000 0.000 0.210 114 L C 2.627 179.559 176.870 0.103 0.000 1.081 114 L CA 1.377 56.269 54.840 0.087 0.000 0.752 114 L CB -0.520 41.611 42.059 0.120 0.000 0.896 114 L HN 0.199 nan 8.230 nan 0.000 0.433 115 K N 0.794 121.227 120.400 0.055 0.000 2.097 115 K HA -0.228 4.092 4.320 0.000 0.000 0.206 115 K C 2.233 178.838 176.600 0.008 0.000 1.049 115 K CA 1.418 57.736 56.287 0.052 0.000 0.933 115 K CB 0.061 32.569 32.500 0.013 0.000 0.717 115 K HN 0.131 nan 8.250 nan 0.000 0.442 116 K N 0.551 120.933 120.400 -0.029 0.000 2.103 116 K HA -0.027 4.293 4.320 0.000 0.000 0.204 116 K C 1.980 178.570 176.600 -0.016 0.000 1.052 116 K CA 0.951 57.202 56.287 -0.060 0.000 0.945 116 K CB 0.043 32.503 32.500 -0.066 0.000 0.722 116 K HN 0.145 nan 8.250 nan 0.000 0.443 117 I N 0.831 121.414 120.570 0.021 0.000 2.315 117 I HA -0.250 3.920 4.170 0.000 0.000 0.248 117 I C 2.088 178.241 176.117 0.061 0.000 1.117 117 I CA 0.948 62.272 61.300 0.041 0.000 1.404 117 I CB -0.147 37.891 38.000 0.063 0.000 1.071 117 I HN 0.156 nan 8.210 nan 0.000 0.419 118 I N 0.397 121.021 120.570 0.090 0.000 2.202 118 I HA -0.322 3.848 4.170 0.000 0.000 0.242 118 I C 2.736 178.934 176.117 0.134 0.000 1.091 118 I CA 1.395 62.759 61.300 0.108 0.000 1.368 118 I CB -0.456 37.615 38.000 0.118 0.000 1.058 118 I HN 0.345 nan 8.210 nan 0.000 0.410 119 Q N 0.947 120.833 119.800 0.143 0.000 2.077 119 Q HA -0.321 4.019 4.340 0.000 0.000 0.206 119 Q C 2.064 178.116 176.000 0.086 0.000 0.989 119 Q CA 2.327 58.216 55.803 0.143 0.000 0.853 119 Q CB -0.017 28.643 28.738 -0.131 0.000 0.907 119 Q HN 0.378 nan 8.270 nan 0.000 0.418 120 E N -0.301 119.921 120.200 0.037 0.000 2.017 120 E HA -0.149 4.201 4.350 0.000 0.000 0.193 120 E C 1.917 178.542 176.600 0.041 0.000 0.997 120 E CA 1.719 58.135 56.400 0.025 0.000 0.804 120 E CB -0.337 29.369 29.700 0.011 0.000 0.757 120 E HN 0.248 nan 8.360 nan 0.000 0.448 121 V N 0.857 120.799 119.914 0.047 0.000 2.469 121 V HA -0.217 3.904 4.120 0.000 0.000 0.251 121 V C 2.395 178.519 176.094 0.050 0.000 1.064 121 V CA 1.549 63.876 62.300 0.045 0.000 1.066 121 V CB -0.568 31.279 31.823 0.040 0.000 0.667 121 V HN 0.319 nan 8.190 nan 0.000 0.461 122 L N 0.837 122.102 121.223 0.070 0.000 2.131 122 L HA 0.098 4.438 4.340 0.000 0.000 0.210 122 L C 1.887 178.785 176.870 0.047 0.000 1.092 122 L CA 2.101 56.980 54.840 0.066 0.000 0.759 122 L CB -0.968 41.161 42.059 0.117 0.000 0.903 122 L HN 0.451 nan 8.230 nan 0.000 0.435 123 G N -1.113 107.718 108.800 0.052 0.000 4.825 123 G HA2 -0.311 3.649 3.960 0.000 0.000 0.224 123 G HA3 -0.311 3.649 3.960 0.000 0.000 0.224 123 G C 0.303 175.222 174.900 0.031 0.000 1.356 123 G CA 0.368 45.488 45.100 0.033 0.000 0.966 123 G HN 0.254 nan 8.290 nan 0.000 0.690 124 L N 2.189 123.423 121.223 0.017 0.000 2.490 124 L HA 0.411 4.752 4.340 0.000 0.000 0.274 124 L C 1.344 178.236 176.870 0.036 0.000 1.201 124 L CA 0.099 54.939 54.840 0.001 0.000 0.869 124 L CB 0.310 42.345 42.059 -0.041 0.000 1.123 124 L HN 0.880 nan 8.230 nan 0.000 0.484 125 V N 2.631 122.567 119.914 0.037 0.000 2.385 125 V HA 0.442 4.562 4.120 0.000 0.000 0.269 125 V C 0.237 176.375 176.094 0.072 0.000 1.043 125 V CA -0.656 61.695 62.300 0.086 0.000 0.906 125 V CB 1.089 32.942 31.823 0.049 0.000 0.995 125 V HN 0.401 nan 8.190 nan 0.000 0.467 126 I N 4.512 125.174 120.570 0.153 0.000 2.392 126 I HA 0.447 4.617 4.170 0.000 0.000 0.295 126 I C 0.069 176.305 176.117 0.199 0.000 0.985 126 I CA -0.350 60.947 61.300 -0.006 0.000 1.221 126 I CB 1.521 39.242 38.000 -0.465 0.000 1.366 126 I HN 0.666 nan 8.210 nan 0.000 0.467 127 N N 4.161 122.902 118.700 0.069 0.000 2.699 127 N HA 0.253 4.993 4.740 0.000 0.000 0.232 127 N C -0.765 174.790 175.510 0.076 0.000 1.027 127 N CA 0.029 53.152 53.050 0.121 0.000 0.920 127 N CB 1.390 39.921 38.487 0.073 0.000 1.148 127 N HN 0.530 nan 8.380 nan 0.000 0.509 128 S N 0.491 116.274 115.700 0.137 0.000 2.584 128 S HA 0.161 4.632 4.470 0.000 0.000 0.282 128 S C 0.896 175.580 174.600 0.141 0.000 1.138 128 S CA -0.502 57.722 58.200 0.039 0.000 0.987 128 S CB 0.645 63.715 63.200 -0.216 0.000 1.137 128 S HN 0.373 nan 8.310 nan 0.000 0.457 129 T N 3.050 117.670 114.554 0.111 0.000 2.708 129 T HA -0.091 4.259 4.350 0.000 0.000 0.266 129 T C 1.984 176.721 174.700 0.062 0.000 1.037 129 T CA 2.062 64.231 62.100 0.116 0.000 1.146 129 T CB -0.340 68.567 68.868 0.064 0.000 0.865 129 T HN 0.590 nan 8.240 nan 0.000 0.435 130 S N 1.100 116.799 115.700 -0.002 0.000 2.359 130 S HA -0.100 4.371 4.470 0.000 0.000 0.224 130 S C 1.641 176.220 174.600 -0.036 0.000 1.035 130 S CA 1.198 59.387 58.200 -0.018 0.000 1.018 130 S CB -0.564 62.605 63.200 -0.050 0.000 0.876 130 S HN 0.504 nan 8.310 nan 0.000 0.448 131 F N 1.015 120.765 119.950 -0.333 0.000 2.069 131 F HA -0.131 4.397 4.527 0.000 0.000 0.298 131 F C 1.795 177.294 175.800 -0.501 0.000 1.113 131 F CA 1.351 58.992 58.000 -0.597 0.000 1.214 131 F CB -0.703 37.614 39.000 -1.138 0.000 0.978 131 F HN 0.237 nan 8.300 nan 0.000 0.474 132 W N 0.915 122.044 121.300 -0.284 0.000 2.421 132 W HA -0.096 4.564 4.660 0.000 0.000 0.270 132 W C 2.255 178.615 176.519 -0.265 0.000 1.233 132 W CA 1.160 58.299 57.345 -0.343 0.000 1.226 132 W CB -0.741 28.637 29.460 -0.137 0.000 1.121 132 W HN 0.095 nan 8.180 nan 0.000 0.579 133 N N -0.615 118.073 118.700 -0.020 0.000 2.250 133 N HA -0.125 4.616 4.740 0.000 0.000 0.181 133 N C 1.795 177.274 175.510 -0.053 0.000 1.017 133 N CA 1.276 54.317 53.050 -0.014 0.000 0.866 133 N CB -0.223 38.260 38.487 -0.006 0.000 0.985 133 N HN -0.055 nan 8.380 nan 0.000 0.429 134 S N 0.428 116.057 115.700 -0.117 0.000 2.368 134 S HA -0.084 4.386 4.470 0.000 0.000 0.225 134 S C 2.193 176.735 174.600 -0.096 0.000 1.030 134 S CA 0.719 58.879 58.200 -0.065 0.000 0.999 134 S CB -0.236 62.934 63.200 -0.050 0.000 0.844 134 S HN 0.092 nan 8.310 nan 0.000 0.459 135 V N 1.711 121.414 119.914 -0.353 0.000 2.287 135 V HA -0.206 3.914 4.120 0.000 0.000 0.248 135 V C 2.492 178.569 176.094 -0.028 0.000 1.053 135 V CA 1.979 64.090 62.300 -0.315 0.000 1.027 135 V CB -0.559 30.893 31.823 -0.619 0.000 0.646 135 V HN 0.514 nan 8.190 nan 0.000 0.447 136 E N -0.125 120.067 120.200 -0.014 0.000 2.072 136 E HA -0.199 4.151 4.350 0.000 0.000 0.191 136 E C 2.284 178.909 176.600 0.042 0.000 0.985 136 E CA 1.230 57.648 56.400 0.031 0.000 0.801 136 E CB -0.220 29.494 29.700 0.024 0.000 0.750 136 E HN 0.557 nan 8.360 nan 0.000 0.452 137 A N 0.320 123.161 122.820 0.034 0.000 1.883 137 A HA -0.202 4.118 4.320 0.000 0.000 0.217 137 A C 2.396 180.014 177.584 0.058 0.000 1.186 137 A CA 2.175 54.239 52.037 0.046 0.000 0.624 137 A CB -1.072 17.957 19.000 0.048 0.000 0.822 137 A HN 0.318 nan 8.150 nan 0.000 0.444 138 T N 0.477 115.078 114.554 0.079 0.000 2.746 138 T HA -0.119 4.231 4.350 0.000 0.000 0.267 138 T C 1.792 176.527 174.700 0.059 0.000 1.039 138 T CA 1.489 63.638 62.100 0.082 0.000 1.142 138 T CB -0.306 68.664 68.868 0.170 0.000 0.866 138 T HN 0.316 nan 8.240 nan 0.000 0.444 139 I N 1.405 122.043 120.570 0.113 0.000 2.226 139 I HA -0.105 4.065 4.170 0.000 0.000 0.245 139 I C 2.267 178.429 176.117 0.075 0.000 1.100 139 I CA 1.436 62.800 61.300 0.106 0.000 1.374 139 I CB -1.014 37.077 38.000 0.151 0.000 1.057 139 I HN 0.299 nan 8.210 nan 0.000 0.413 140 K N 0.614 121.061 120.400 0.077 0.000 2.063 140 K HA -0.126 4.194 4.320 0.000 0.000 0.208 140 K C 2.080 178.720 176.600 0.068 0.000 1.048 140 K CA 1.452 57.795 56.287 0.093 0.000 0.928 140 K CB -0.539 31.997 32.500 0.060 0.000 0.713 140 K HN 0.436 nan 8.250 nan 0.000 0.442 141 G N 0.296 109.102 108.800 0.010 0.000 2.559 141 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 141 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 141 G C 1.239 176.028 174.900 -0.184 0.000 1.126 141 G CA 0.833 45.930 45.100 -0.004 0.000 0.778 141 G HN 0.215 nan 8.290 nan 0.000 0.543 142 T N 0.174 114.437 114.554 -0.485 0.000 3.055 142 T HA 0.106 4.456 4.350 0.000 0.000 0.265 142 T C 1.328 175.461 174.700 -0.945 0.000 1.111 142 T CA 0.572 61.974 62.100 -1.163 0.000 1.118 142 T CB -0.148 67.928 68.868 -1.320 0.000 0.909 142 T HN 0.354 nan 8.240 nan 0.000 0.501 143 F N 0.750 120.635 119.950 -0.108 0.000 2.789 143 F HA 0.258 4.785 4.527 0.000 0.000 0.320 143 F C 1.177 177.067 175.800 0.150 0.000 1.079 143 F CA -0.521 57.519 58.000 0.067 0.000 1.205 143 F CB 0.343 39.323 39.000 -0.032 0.000 1.046 143 F HN -0.010 nan 8.300 nan 0.000 0.586 144 T N -2.904 111.785 114.554 0.226 0.000 2.930 144 T HA 0.351 4.701 4.350 0.000 0.000 0.290 144 T C 0.106 174.881 174.700 0.125 0.000 1.052 144 T CA -0.774 61.447 62.100 0.202 0.000 1.017 144 T CB 1.733 70.704 68.868 0.172 0.000 1.137 144 T HN 0.039 nan 8.240 nan 0.000 0.511 145 N N -0.095 118.667 118.700 0.102 0.000 2.725 145 N HA -0.129 4.611 4.740 0.000 0.000 0.249 145 N C 0.757 176.289 175.510 0.038 0.000 1.103 145 N CA 0.562 53.645 53.050 0.056 0.000 0.707 145 N CB -1.510 37.026 38.487 0.082 0.000 1.043 145 N HN 0.725 nan 8.380 nan 0.000 0.553 146 L N 0.212 121.445 121.223 0.016 0.000 2.275 146 L HA -0.147 4.194 4.340 0.000 0.000 0.215 146 L C 2.185 179.043 176.870 -0.020 0.000 1.119 146 L CA 1.451 56.306 54.840 0.025 0.000 0.790 146 L CB -0.286 41.790 42.059 0.028 0.000 0.919 146 L HN 0.268 nan 8.230 nan 0.000 0.443 147 D N -1.053 119.242 120.400 -0.175 0.000 2.218 147 D HA -0.178 4.463 4.640 0.000 0.000 0.204 147 D C 1.487 177.722 176.300 -0.108 0.000 0.976 147 D CA 1.535 55.372 54.000 -0.271 0.000 0.853 147 D CB -0.442 39.977 40.800 -0.636 0.000 0.939 147 D HN 0.213 nan 8.370 nan 0.000 0.481 148 T N -0.179 114.352 114.554 -0.038 0.000 3.107 148 T HA 0.068 4.419 4.350 0.000 0.000 0.249 148 T C 1.221 175.952 174.700 0.051 0.000 1.096 148 T CA 0.127 62.239 62.100 0.021 0.000 1.012 148 T CB 0.208 69.109 68.868 0.055 0.000 0.977 148 T HN 0.278 nan 8.240 nan 0.000 0.527 149 Q N 0.207 120.034 119.800 0.044 0.000 2.159 149 Q HA 0.402 4.742 4.340 0.000 0.000 0.217 149 Q C 0.017 175.965 176.000 -0.088 0.000 0.818 149 Q CA -0.232 55.584 55.803 0.022 0.000 1.008 149 Q CB 0.789 29.620 28.738 0.155 0.000 1.148 149 Q HN 0.492 nan 8.270 nan 0.000 0.491 150 I N 2.049 122.603 120.570 -0.027 0.000 2.556 150 I HA -0.062 4.108 4.170 0.000 0.000 0.284 150 I C -0.475 175.602 176.117 -0.067 0.000 1.114 150 I CA 0.665 61.969 61.300 0.007 0.000 1.418 150 I CB 0.471 38.460 38.000 -0.019 0.000 1.394 150 I HN 0.271 nan 8.210 nan 0.000 0.552 151 D N 3.729 124.092 120.400 -0.060 0.000 3.059 151 D HA -0.134 4.506 4.640 0.000 0.000 0.208 151 D C -0.418 175.752 176.300 -0.216 0.000 1.079 151 D CA 0.638 54.580 54.000 -0.097 0.000 0.986 151 D CB -0.756 40.002 40.800 -0.070 0.000 1.090 151 D HN 0.545 nan 8.370 nan 0.000 0.428 152 E N -0.218 119.729 120.200 -0.421 0.000 2.277 152 E HA 0.579 4.929 4.350 0.000 0.000 0.274 152 E C 1.278 177.461 176.600 -0.695 0.000 1.022 152 E CA 0.214 56.152 56.400 -0.771 0.000 0.853 152 E CB 1.140 29.874 29.700 -1.610 0.000 1.086 152 E HN 0.110 nan 8.360 nan 0.000 0.397 153 A N 2.543 125.066 122.820 -0.495 0.000 2.019 153 A HA -0.163 4.157 4.320 0.000 0.000 0.219 153 A C 1.584 179.055 177.584 -0.189 0.000 1.164 153 A CA 1.285 53.185 52.037 -0.229 0.000 0.644 153 A CB -0.786 18.176 19.000 -0.064 0.000 0.805 153 A HN 0.787 nan 8.150 nan 0.000 0.449 154 W N -1.334 119.852 121.300 -0.190 0.000 2.937 154 W HA 0.438 5.099 4.660 0.001 0.000 0.245 154 W C 0.299 176.567 176.519 -0.417 0.000 1.306 154 W CA -0.314 56.841 57.345 -0.317 0.000 1.470 154 W CB -0.314 28.913 29.460 -0.388 0.000 1.132 154 W HN 0.150 nan 8.180 nan 0.000 0.675 155 I N 1.289 121.572 120.570 -0.479 0.000 2.466 155 I HA 0.412 4.582 4.170 0.000 0.000 0.289 155 I C -1.655 174.353 176.117 -0.183 0.000 1.026 155 I CA -1.481 59.586 61.300 -0.388 0.000 1.078 155 I CB 1.208 38.828 38.000 -0.633 0.000 1.249 155 I HN -0.151 nan 8.210 nan 0.000 0.429 156 F N 8.435 128.277 119.950 -0.181 0.000 2.445 156 F HA 0.551 5.078 4.527 0.000 0.000 0.348 156 F C -1.259 174.518 175.800 -0.037 0.000 1.125 156 F CA -0.800 57.187 58.000 -0.023 0.000 0.983 156 F CB 0.754 39.867 39.000 0.189 0.000 1.198 156 F HN 0.418 nan 8.300 nan 0.000 0.436 157 W N 4.897 125.910 121.300 -0.479 0.000 2.141 157 W HA 0.516 5.176 4.660 0.000 0.000 0.354 157 W C -0.227 175.888 176.519 -0.673 0.000 1.297 157 W CA 0.488 57.561 57.345 -0.454 0.000 1.380 157 W CB 0.466 29.733 29.460 -0.320 0.000 1.168 157 W HN 0.737 nan 8.180 nan 0.000 0.639 158 H N -4.482 114.473 119.070 -0.192 0.000 2.894 158 H HA 0.266 4.823 4.556 0.000 0.000 0.282 158 H C 0.105 175.385 175.328 -0.080 0.000 1.448 158 H CA -0.872 55.042 56.048 -0.223 0.000 1.158 158 H CB 0.151 29.741 29.762 -0.287 0.000 1.818 158 H HN 0.257 nan 8.280 nan 0.000 0.493 159 S N -0.598 115.193 115.700 0.152 0.000 3.350 159 S HA -0.217 4.254 4.470 0.000 0.000 0.341 159 S C 0.281 174.879 174.600 -0.003 0.000 1.176 159 S CA 0.944 59.198 58.200 0.090 0.000 0.972 159 S CB -1.753 61.536 63.200 0.149 0.000 0.953 159 S HN 0.582 nan 8.310 nan 0.000 0.565 160 L N 1.260 122.464 121.223 -0.031 0.000 2.525 160 L HA 0.206 4.547 4.340 0.000 0.000 0.278 160 L C 0.770 177.603 176.870 -0.062 0.000 1.218 160 L CA 0.397 55.200 54.840 -0.061 0.000 0.878 160 L CB 0.377 42.373 42.059 -0.105 0.000 1.127 160 L HN 0.236 nan 8.230 nan 0.000 0.492 161 S N 0.226 115.881 115.700 -0.075 0.000 2.688 161 S HA 0.471 4.941 4.470 0.000 0.000 0.275 161 S C 0.439 174.950 174.600 -0.150 0.000 1.175 161 S CA -0.084 58.056 58.200 -0.100 0.000 0.818 161 S CB 1.607 64.770 63.200 -0.062 0.000 1.157 161 S HN 0.628 nan 8.310 nan 0.000 0.482 162 A N 0.063 122.721 122.820 -0.270 0.000 2.123 162 A HA 0.074 4.394 4.320 0.000 0.000 0.214 162 A C 0.798 178.205 177.584 -0.295 0.000 1.152 162 A CA 0.953 52.792 52.037 -0.331 0.000 0.728 162 A CB -0.438 18.288 19.000 -0.457 0.000 0.814 162 A HN 0.727 nan 8.150 nan 0.000 0.464 163 H N -1.201 117.856 119.070 -0.022 0.000 2.784 163 H HA 0.267 4.823 4.556 0.000 0.000 0.273 163 H C -0.217 175.099 175.328 -0.021 0.000 1.112 163 H CA -0.078 55.960 56.048 -0.017 0.000 1.162 163 H CB 0.225 29.981 29.762 -0.011 0.000 1.586 163 H HN 0.488 nan 8.280 nan 0.000 0.548 164 N N 0.317 119.044 118.700 0.046 0.000 2.636 164 N HA 0.121 4.861 4.740 0.000 0.000 0.261 164 N C -1.532 173.971 175.510 -0.012 0.000 1.195 164 N CA -0.036 53.024 53.050 0.017 0.000 0.902 164 N CB 2.334 40.837 38.487 0.026 0.000 1.627 164 N HN -0.125 nan 8.380 nan 0.000 0.491 165 T N 1.210 115.761 114.554 -0.005 0.000 3.011 165 T HA 0.472 4.823 4.350 0.000 0.000 0.303 165 T C -1.104 173.611 174.700 0.026 0.000 0.997 165 T CA -0.363 61.764 62.100 0.044 0.000 1.007 165 T CB 1.187 70.121 68.868 0.111 0.000 1.017 165 T HN 0.371 nan 8.240 nan 0.000 0.443 166 S N 2.204 117.854 115.700 -0.082 0.000 2.600 166 S HA 0.943 5.413 4.470 0.000 0.000 0.300 166 S C -1.449 172.884 174.600 -0.445 0.000 1.087 166 S CA -0.881 57.087 58.200 -0.386 0.000 0.965 166 S CB 1.265 64.071 63.200 -0.657 0.000 1.089 166 S HN 0.789 nan 8.310 nan 0.000 0.496 167 Y N -1.382 118.580 120.300 -0.562 0.000 2.702 167 Y HA 0.673 5.224 4.550 0.000 0.000 0.336 167 Y C -2.403 173.385 175.900 -0.186 0.000 1.203 167 Y CA -1.539 56.251 58.100 -0.517 0.000 1.072 167 Y CB 0.292 38.339 38.460 -0.690 0.000 1.327 167 Y HN 0.478 nan 8.280 nan 0.000 0.456 168 Y N 1.343 121.825 120.300 0.302 0.000 2.387 168 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 168 Y C -1.091 174.987 175.900 0.297 0.000 1.067 168 Y CA -1.689 56.590 58.100 0.297 0.000 1.114 168 Y CB 1.605 40.261 38.460 0.326 0.000 1.208 168 Y HN 0.704 nan 8.280 nan 0.000 0.458 169 Y N 3.477 123.983 120.300 0.344 0.000 2.331 169 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 169 Y C -1.156 174.844 175.900 0.166 0.000 1.020 169 Y CA -1.139 57.119 58.100 0.264 0.000 1.136 169 Y CB 0.973 39.591 38.460 0.263 0.000 1.157 169 Y HN 0.592 nan 8.280 nan 0.000 0.444 170 N N 7.100 125.878 118.700 0.130 0.000 2.400 170 N HA 0.571 5.311 4.740 0.000 0.000 0.288 170 N C -1.106 174.513 175.510 0.182 0.000 1.024 170 N CA -0.245 52.833 53.050 0.047 0.000 0.894 170 N CB 2.082 40.379 38.487 -0.316 0.000 1.173 170 N HN 0.593 nan 8.380 nan 0.000 0.487 171 I N 1.172 121.866 120.570 0.208 0.000 2.730 171 I HA 0.467 4.637 4.170 0.000 0.000 0.298 171 I C -0.900 175.109 176.117 -0.181 0.000 1.089 171 I CA -0.949 60.334 61.300 -0.028 0.000 1.041 171 I CB 2.769 40.627 38.000 -0.236 0.000 1.235 171 I HN 0.196 nan 8.210 nan 0.000 0.423 172 L N 4.854 125.812 121.223 -0.441 0.000 2.476 172 L HA 0.569 4.909 4.340 0.000 0.000 0.269 172 L C -1.736 174.902 176.870 -0.387 0.000 0.965 172 L CA -0.082 54.447 54.840 -0.519 0.000 0.845 172 L CB 1.321 42.939 42.059 -0.734 0.000 1.259 172 L HN 0.295 nan 8.230 nan 0.000 0.403 173 F N 2.764 122.684 119.950 -0.051 0.000 2.422 173 F HA 0.650 5.177 4.527 0.000 0.000 0.333 173 F C 0.505 176.353 175.800 0.081 0.000 1.095 173 F CA -0.432 57.602 58.000 0.057 0.000 1.038 173 F CB 2.133 41.163 39.000 0.050 0.000 1.156 173 F HN 0.377 nan 8.300 nan 0.000 0.483 174 S N 3.759 119.678 115.700 0.365 0.000 2.779 174 S HA 0.647 5.117 4.470 0.000 0.000 0.293 174 S C -1.457 173.206 174.600 0.106 0.000 1.150 174 S CA -0.424 57.853 58.200 0.128 0.000 1.057 174 S CB 0.389 63.524 63.200 -0.109 0.000 1.021 174 S HN 0.515 nan 8.310 nan 0.000 0.485 175 I N 4.612 125.183 120.570 0.001 0.000 2.465 175 I HA 0.684 4.854 4.170 0.000 0.000 0.291 175 I C -1.071 174.974 176.117 -0.120 0.000 1.014 175 I CA -0.054 61.195 61.300 -0.085 0.000 1.093 175 I CB 1.709 39.456 38.000 -0.422 0.000 1.267 175 I HN 0.623 nan 8.210 nan 0.000 0.431 176 Q N 6.741 126.516 119.800 -0.042 0.000 2.296 176 Q HA 0.420 4.760 4.340 0.000 0.000 0.254 176 Q C -2.209 173.795 176.000 0.006 0.000 0.936 176 Q CA -0.408 55.341 55.803 -0.090 0.000 0.834 176 Q CB 1.688 30.326 28.738 -0.166 0.000 1.340 176 Q HN 0.980 nan 8.270 nan 0.000 0.428 177 N N 1.719 120.405 118.700 -0.023 0.000 3.449 177 N HA 0.136 4.876 4.740 0.000 0.000 0.312 177 N C 0.063 175.575 175.510 0.003 0.000 1.557 177 N CA -0.252 52.830 53.050 0.053 0.000 0.864 177 N CB 0.042 38.643 38.487 0.189 0.000 1.799 177 N HN 0.241 nan 8.380 nan 0.000 0.554 178 E N 0.153 120.377 120.200 0.039 0.000 2.118 178 E HA -0.118 4.233 4.350 0.000 0.000 0.195 178 E C 0.580 177.175 176.600 -0.008 0.000 0.992 178 E CA 1.940 58.351 56.400 0.019 0.000 0.804 178 E CB -0.253 29.473 29.700 0.043 0.000 0.741 178 E HN 0.522 nan 8.360 nan 0.000 0.458 179 D N -0.102 120.285 120.400 -0.021 0.000 2.144 179 D HA -0.105 4.535 4.640 0.000 0.000 0.200 179 D C 1.977 178.240 176.300 -0.062 0.000 0.978 179 D CA 1.903 55.878 54.000 -0.041 0.000 0.833 179 D CB -0.366 40.397 40.800 -0.060 0.000 0.961 179 D HN 0.373 nan 8.370 nan 0.000 0.470 180 T N -1.868 112.634 114.554 -0.088 0.000 2.951 180 T HA 0.193 4.543 4.350 0.000 0.000 0.268 180 T C 1.640 176.290 174.700 -0.084 0.000 1.073 180 T CA 1.039 63.079 62.100 -0.100 0.000 1.134 180 T CB -0.006 68.782 68.868 -0.134 0.000 0.884 180 T HN 0.297 nan 8.240 nan 0.000 0.479 181 G N 1.869 110.624 108.800 -0.075 0.000 2.557 181 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 181 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 181 G C 1.157 176.006 174.900 -0.086 0.000 1.162 181 G CA 0.567 45.629 45.100 -0.063 0.000 0.964 181 G HN 1.343 nan 8.290 nan 0.000 0.541 182 A N 0.154 122.931 122.820 -0.071 0.000 2.251 182 A HA 0.614 4.934 4.320 0.000 0.000 0.209 182 A C 1.110 178.638 177.584 -0.094 0.000 1.187 182 A CA 2.073 54.066 52.037 -0.073 0.000 0.823 182 A CB -0.636 18.340 19.000 -0.040 0.000 0.846 182 A HN 2.254 nan 8.150 nan 0.000 0.486 183 V N -4.284 115.563 119.914 -0.111 0.000 3.102 183 V HA 0.741 4.861 4.120 0.000 0.000 0.312 183 V C -0.489 175.514 176.094 -0.152 0.000 1.135 183 V CA -1.215 61.019 62.300 -0.111 0.000 1.022 183 V CB 1.758 33.540 31.823 -0.069 0.000 1.056 183 V HN 0.274 nan 8.190 nan 0.000 0.436 184 M N 2.432 121.949 119.600 -0.138 0.000 2.436 184 M HA 0.860 5.340 4.480 0.000 0.000 0.331 184 M C -0.404 175.839 176.300 -0.095 0.000 1.135 184 M CA -0.624 54.588 55.300 -0.147 0.000 0.987 184 M CB 1.748 34.257 32.600 -0.153 0.000 1.687 184 M HN 1.193 nan 8.290 nan 0.000 0.445 185 A N 4.491 127.253 122.820 -0.098 0.000 2.288 185 A HA 0.709 5.030 4.320 0.000 0.000 0.320 185 A C -1.218 176.342 177.584 -0.039 0.000 1.217 185 A CA -0.616 51.381 52.037 -0.067 0.000 0.840 185 A CB 0.893 19.839 19.000 -0.090 0.000 1.179 185 A HN 0.657 nan 8.150 nan 0.000 0.504 186 V N 3.075 122.979 119.914 -0.017 0.000 2.555 186 V HA 0.522 4.643 4.120 0.000 0.000 0.302 186 V C -0.290 175.774 176.094 -0.051 0.000 1.038 186 V CA -0.469 61.823 62.300 -0.012 0.000 0.887 186 V CB 1.716 33.552 31.823 0.021 0.000 0.991 186 V HN 0.796 nan 8.190 nan 0.000 0.434 187 L N 6.084 127.286 121.223 -0.035 0.000 2.492 187 L HA 0.473 4.813 4.340 0.000 0.000 0.258 187 L C -2.741 174.039 176.870 -0.150 0.000 1.028 187 L CA -1.569 53.247 54.840 -0.039 0.000 0.900 187 L CB 2.561 44.704 42.059 0.140 0.000 1.191 187 L HN 0.485 nan 8.230 nan 0.000 0.459 188 P HA 0.192 nan 4.420 nan 0.000 0.276 188 P C -1.129 175.974 177.300 -0.330 0.000 1.264 188 P CA -0.094 62.763 63.100 -0.405 0.000 0.769 188 P CB 0.897 32.324 31.700 -0.454 0.000 0.840 189 L N 4.019 125.052 121.223 -0.317 0.000 2.356 189 L HA 0.811 5.151 4.340 0.000 0.000 0.277 189 L C -1.032 175.543 176.870 -0.491 0.000 0.996 189 L CA -0.597 54.001 54.840 -0.403 0.000 0.822 189 L CB 1.438 43.338 42.059 -0.265 0.000 1.256 189 L HN 0.352 nan 8.230 nan 0.000 0.413 190 A N 4.430 126.849 122.820 -0.669 0.000 2.381 190 A HA 0.770 5.090 4.320 0.000 0.000 0.299 190 A C -1.613 175.760 177.584 -0.351 0.000 1.049 190 A CA -0.317 51.441 52.037 -0.465 0.000 0.715 190 A CB 0.631 19.278 19.000 -0.588 0.000 1.222 190 A HN 0.499 nan 8.150 nan 0.000 0.428 191 F N 0.827 120.804 119.950 0.045 0.000 2.443 191 F HA 0.441 4.968 4.527 0.000 0.000 0.335 191 F C 0.649 176.535 175.800 0.142 0.000 1.104 191 F CA -0.257 57.783 58.000 0.067 0.000 1.013 191 F CB 2.101 41.109 39.000 0.013 0.000 1.136 191 F HN 0.569 nan 8.300 nan 0.000 0.470 192 E N 2.915 123.328 120.200 0.356 0.000 2.063 192 E HA 0.417 4.767 4.350 0.000 0.000 0.265 192 E C -1.138 175.554 176.600 0.153 0.000 0.919 192 E CA -0.482 56.127 56.400 0.349 0.000 0.756 192 E CB 1.731 31.652 29.700 0.369 0.000 1.120 192 E HN 0.261 nan 8.360 nan 0.000 0.414 193 V N 2.078 121.927 119.914 -0.109 0.000 2.532 193 V HA 0.415 4.535 4.120 0.000 0.000 0.295 193 V C 0.071 175.971 176.094 -0.324 0.000 1.041 193 V CA -0.520 61.615 62.300 -0.275 0.000 0.926 193 V CB 1.737 33.136 31.823 -0.706 0.000 0.992 193 V HN 0.501 nan 8.190 nan 0.000 0.457 194 S N 3.139 118.773 115.700 -0.110 0.000 2.571 194 S HA 0.792 5.262 4.470 0.000 0.000 0.284 194 S C -1.183 173.356 174.600 -0.102 0.000 1.128 194 S CA -0.441 57.700 58.200 -0.099 0.000 0.970 194 S CB 1.543 64.727 63.200 -0.027 0.000 1.039 194 S HN 0.516 nan 8.310 nan 0.000 0.485 195 V N 4.033 123.868 119.914 -0.132 0.000 2.735 195 V HA 0.438 4.559 4.120 0.000 0.000 0.310 195 V C 0.013 176.039 176.094 -0.113 0.000 1.061 195 V CA -0.927 61.226 62.300 -0.245 0.000 0.913 195 V CB 2.077 33.755 31.823 -0.241 0.000 1.005 195 V HN 0.958 nan 8.190 nan 0.000 0.428 196 D N 2.326 122.662 120.400 -0.107 0.000 2.494 196 D HA 0.084 4.725 4.640 0.000 0.000 0.249 196 D C 0.136 176.449 176.300 0.020 0.000 1.223 196 D CA 0.245 54.231 54.000 -0.024 0.000 0.865 196 D CB 0.305 41.093 40.800 -0.020 0.000 0.974 196 D HN 0.462 nan 8.370 nan 0.000 0.491 197 V N -3.587 116.334 119.914 0.012 0.000 3.182 197 V HA 0.551 4.671 4.120 0.000 0.000 0.308 197 V C -0.527 175.555 176.094 -0.021 0.000 1.240 197 V CA -1.484 60.832 62.300 0.027 0.000 1.063 197 V CB 1.751 33.612 31.823 0.062 0.000 1.076 197 V HN 0.172 nan 8.190 nan 0.000 0.446 198 E N 0.344 120.520 120.200 -0.040 0.000 2.301 198 E HA 0.317 4.667 4.350 0.000 0.000 0.275 198 E C 0.555 177.077 176.600 -0.129 0.000 1.030 198 E CA -0.475 55.876 56.400 -0.082 0.000 0.852 198 E CB 1.937 31.589 29.700 -0.080 0.000 1.060 198 E HN 0.750 nan 8.360 nan 0.000 0.401 199 K N 1.780 122.084 120.400 -0.161 0.000 2.144 199 K HA -0.295 4.025 4.320 0.000 0.000 0.209 199 K C 1.805 178.271 176.600 -0.223 0.000 1.047 199 K CA 1.795 57.936 56.287 -0.245 0.000 0.927 199 K CB 0.070 32.318 32.500 -0.420 0.000 0.716 199 K HN 0.511 nan 8.250 nan 0.000 0.454 200 Q N 0.507 120.220 119.800 -0.145 0.000 2.170 200 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 200 Q C 1.771 177.799 176.000 0.047 0.000 0.976 200 Q CA 1.481 57.264 55.803 -0.033 0.000 0.858 200 Q CB 0.079 28.806 28.738 -0.018 0.000 0.907 200 Q HN 0.425 nan 8.270 nan 0.000 0.433 201 K N -0.533 119.832 120.400 -0.059 0.000 2.098 201 K HA -0.000 4.320 4.320 0.000 0.000 0.203 201 K C 2.175 178.526 176.600 -0.415 0.000 1.051 201 K CA 0.730 56.974 56.287 -0.072 0.000 0.957 201 K CB 0.077 32.556 32.500 -0.035 0.000 0.738 201 K HN -0.042 nan 8.250 nan 0.000 0.447 202 V N 2.450 121.971 119.914 -0.655 0.000 2.332 202 V HA -0.253 3.867 4.120 0.000 0.000 0.248 202 V C 2.236 178.086 176.094 -0.407 0.000 1.055 202 V CA 1.630 63.370 62.300 -0.934 0.000 1.038 202 V CB -0.496 31.116 31.823 -0.352 0.000 0.651 202 V HN 0.292 nan 8.190 nan 0.000 0.450 203 L N -1.424 119.645 121.223 -0.256 0.000 2.187 203 L HA -0.155 4.185 4.340 0.000 0.000 0.213 203 L C 1.578 178.133 176.870 -0.526 0.000 1.100 203 L CA 1.568 56.200 54.840 -0.348 0.000 0.765 203 L CB -0.363 41.409 42.059 -0.478 0.000 0.904 203 L HN 0.332 nan 8.230 nan 0.000 0.437 204 F N -1.950 118.009 119.950 0.015 0.000 2.772 204 F HA 0.248 4.775 4.527 0.000 0.000 0.302 204 F C 0.482 176.445 175.800 0.270 0.000 1.136 204 F CA -0.842 57.225 58.000 0.112 0.000 1.322 204 F CB 0.092 39.136 39.000 0.075 0.000 0.967 204 F HN -0.208 nan 8.300 nan 0.000 0.513 205 F N 1.442 121.495 119.950 0.171 0.000 2.471 205 F HA 0.306 4.833 4.527 0.000 0.000 0.353 205 F C 1.112 176.993 175.800 0.135 0.000 1.113 205 F CA -0.974 57.124 58.000 0.162 0.000 1.262 205 F CB 0.610 39.722 39.000 0.187 0.000 1.146 205 F HN -0.011 nan 8.300 nan 0.000 0.578 206 T N 0.928 115.612 114.554 0.217 0.000 2.926 206 T HA 0.450 4.800 4.350 0.000 0.000 0.289 206 T C 1.267 175.986 174.700 0.032 0.000 1.054 206 T CA -0.845 61.327 62.100 0.120 0.000 1.015 206 T CB 1.350 70.275 68.868 0.094 0.000 1.167 206 T HN 0.284 nan 8.240 nan 0.000 0.526 207 I N 0.530 121.115 120.570 0.024 0.000 2.399 207 I HA -0.124 4.046 4.170 0.000 0.000 0.254 207 I C 2.008 178.088 176.117 -0.062 0.000 1.146 207 I CA 1.599 62.887 61.300 -0.020 0.000 1.412 207 I CB -0.981 37.014 38.000 -0.008 0.000 1.076 207 I HN 0.748 nan 8.210 nan 0.000 0.432 208 K N 0.121 120.490 120.400 -0.051 0.000 2.444 208 K HA 0.039 4.359 4.320 0.000 0.000 0.193 208 K C 0.214 176.750 176.600 -0.107 0.000 1.024 208 K CA -0.048 56.199 56.287 -0.066 0.000 1.077 208 K CB 0.209 32.688 32.500 -0.036 0.000 0.833 208 K HN 0.278 nan 8.250 nan 0.000 0.517 209 D N 0.986 121.281 120.400 -0.175 0.000 2.283 209 D HA 0.174 4.814 4.640 0.000 0.000 0.248 209 D C -0.266 175.856 176.300 -0.297 0.000 1.072 209 D CA 0.248 54.066 54.000 -0.303 0.000 0.929 209 D CB 1.728 42.159 40.800 -0.615 0.000 1.182 209 D HN -0.118 nan 8.370 nan 0.000 0.433 210 S N -0.240 115.312 115.700 -0.247 0.000 2.566 210 S HA 0.889 5.360 4.470 0.000 0.000 0.298 210 S C -0.627 173.928 174.600 -0.076 0.000 1.083 210 S CA -0.727 57.400 58.200 -0.121 0.000 0.978 210 S CB 2.166 65.326 63.200 -0.068 0.000 1.073 210 S HN 0.645 nan 8.310 nan 0.000 0.491 211 A N 1.440 124.294 122.820 0.056 0.000 2.581 211 A HA 0.678 4.998 4.320 0.000 0.000 0.294 211 A C -1.214 176.401 177.584 0.052 0.000 1.035 211 A CA -1.007 51.052 52.037 0.037 0.000 0.684 211 A CB 0.812 19.817 19.000 0.008 0.000 1.282 211 A HN 0.707 nan 8.150 nan 0.000 0.417 212 R N 1.009 121.494 120.500 -0.026 0.000 2.343 212 R HA 0.494 4.834 4.340 0.000 0.000 0.326 212 R C -1.724 174.529 176.300 -0.078 0.000 1.055 212 R CA 0.628 56.726 56.100 -0.004 0.000 0.961 212 R CB -0.720 29.573 30.300 -0.012 0.000 0.978 212 R HN 0.533 nan 8.270 nan 0.000 0.443 213 Y N 2.281 122.584 120.300 0.005 0.000 2.446 213 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 213 Y C -0.003 175.900 175.900 0.005 0.000 1.055 213 Y CA -0.485 57.620 58.100 0.007 0.000 1.101 213 Y CB 2.015 40.451 38.460 -0.041 0.000 1.221 213 Y HN 0.484 nan 8.280 nan 0.000 0.460 214 E N 2.778 123.092 120.200 0.191 0.000 2.255 214 E HA 0.444 4.794 4.350 0.000 0.000 0.256 214 E C -1.547 175.149 176.600 0.159 0.000 0.887 214 E CA -0.467 56.010 56.400 0.129 0.000 0.782 214 E CB 2.207 31.955 29.700 0.079 0.000 1.214 214 E HN 0.309 nan 8.360 nan 0.000 0.417 215 V N 3.248 123.252 119.914 0.150 0.000 2.525 215 V HA 0.345 4.465 4.120 0.000 0.000 0.299 215 V C -0.049 176.153 176.094 0.180 0.000 1.034 215 V CA -0.855 61.551 62.300 0.176 0.000 0.863 215 V CB 2.167 34.083 31.823 0.155 0.000 0.999 215 V HN 0.412 nan 8.190 nan 0.000 0.423 216 K N 4.796 125.319 120.400 0.205 0.000 2.164 216 K HA 0.782 5.102 4.320 0.000 0.000 0.258 216 K C -0.903 175.827 176.600 0.217 0.000 0.951 216 K CA -0.654 55.734 56.287 0.169 0.000 0.844 216 K CB 1.796 34.376 32.500 0.133 0.000 1.099 216 K HN 0.719 nan 8.250 nan 0.000 0.435 217 M N 3.437 123.108 119.600 0.119 0.000 2.395 217 M HA 0.374 4.854 4.480 0.000 0.000 0.307 217 M C -1.668 174.550 176.300 -0.137 0.000 1.091 217 M CA -0.518 54.782 55.300 0.000 0.000 0.919 217 M CB 1.526 34.163 32.600 0.063 0.000 1.662 217 M HN 0.477 nan 8.290 nan 0.000 0.440 218 K N 3.367 123.630 120.400 -0.228 0.000 2.502 218 K HA 0.828 5.148 4.320 0.000 0.000 0.254 218 K C -1.569 174.897 176.600 -0.223 0.000 0.947 218 K CA -0.497 55.660 56.287 -0.217 0.000 0.834 218 K CB 2.103 34.596 32.500 -0.011 0.000 1.112 218 K HN 0.710 nan 8.250 nan 0.000 0.427 219 A N 2.953 125.715 122.820 -0.097 0.000 2.606 219 A HA 0.846 5.166 4.320 0.000 0.000 0.293 219 A C -1.781 175.891 177.584 0.148 0.000 1.082 219 A CA -0.934 51.086 52.037 -0.028 0.000 0.685 219 A CB 1.285 20.223 19.000 -0.105 0.000 1.284 219 A HN 0.710 nan 8.150 nan 0.000 0.408 220 L N -1.512 119.767 121.223 0.092 0.000 2.545 220 L HA 0.863 5.203 4.340 0.000 0.000 0.258 220 L C -1.128 175.740 176.870 -0.005 0.000 0.942 220 L CA -0.550 54.349 54.840 0.100 0.000 0.855 220 L CB 2.078 44.225 42.059 0.147 0.000 1.374 220 L HN 0.488 nan 8.230 nan 0.000 0.411 221 T N 3.949 118.512 114.554 0.015 0.000 2.771 221 T HA 0.663 5.013 4.350 0.000 0.000 0.281 221 T C -0.610 174.093 174.700 0.005 0.000 0.982 221 T CA -0.300 61.798 62.100 -0.004 0.000 0.978 221 T CB 1.575 70.450 68.868 0.012 0.000 0.930 221 T HN 0.629 nan 8.240 nan 0.000 0.447 222 L N 4.717 125.940 121.223 -0.000 0.000 2.362 222 L HA 0.798 5.138 4.340 0.000 0.000 0.275 222 L C -0.694 176.188 176.870 0.020 0.000 0.998 222 L CA -0.917 53.943 54.840 0.034 0.000 0.820 222 L CB 1.443 43.563 42.059 0.103 0.000 1.270 222 L HN 0.540 nan 8.230 nan 0.000 0.415 223 V N 2.112 122.033 119.914 0.011 0.000 2.513 223 V HA 0.652 4.773 4.120 0.000 0.000 0.299 223 V C -0.767 175.325 176.094 -0.004 0.000 1.035 223 V CA -0.476 61.819 62.300 -0.009 0.000 0.889 223 V CB 1.432 33.242 31.823 -0.021 0.000 0.988 223 V HN 0.963 nan 8.190 nan 0.000 0.440 224 Q N 3.205 122.995 119.800 -0.016 0.000 2.372 224 Q HA 0.749 5.090 4.340 0.000 0.000 0.273 224 Q C -0.213 175.771 176.000 -0.026 0.000 1.078 224 Q CA -0.698 55.098 55.803 -0.012 0.000 0.806 224 Q CB 2.261 30.998 28.738 -0.002 0.000 1.332 224 Q HN 1.341 nan 8.270 nan 0.000 0.435 225 A N 3.120 125.932 122.820 -0.013 0.000 2.565 225 A HA 0.117 4.437 4.320 0.000 0.000 0.237 225 A C -0.302 177.284 177.584 0.003 0.000 1.053 225 A CA -0.206 51.826 52.037 -0.008 0.000 0.755 225 A CB -0.025 18.983 19.000 0.014 0.000 0.980 225 A HN 0.685 nan 8.150 nan 0.000 0.506 226 L N 2.242 123.441 121.223 -0.039 0.000 2.540 226 L HA 0.125 4.465 4.340 0.000 0.000 0.276 226 L C 0.360 177.317 176.870 0.145 0.000 1.212 226 L CA 1.362 56.165 54.840 -0.063 0.000 0.893 226 L CB -0.131 41.790 42.059 -0.230 0.000 1.138 226 L HN 0.773 nan 8.230 nan 0.000 0.491 227 H N 1.973 121.134 119.070 0.152 0.000 3.092 227 H HA 0.343 4.899 4.556 0.000 0.000 0.308 227 H C -0.384 175.053 175.328 0.183 0.000 1.047 227 H CA -0.194 55.934 56.048 0.134 0.000 1.466 227 H CB 1.129 30.905 29.762 0.023 0.000 1.597 227 H HN 0.636 nan 8.280 nan 0.000 0.512 228 S N 3.566 119.166 115.700 -0.167 0.000 2.564 228 S HA 0.433 4.903 4.470 0.000 0.000 0.278 228 S C -0.318 174.079 174.600 -0.339 0.000 1.333 228 S CA -0.040 57.938 58.200 -0.370 0.000 1.048 228 S CB 0.337 63.315 63.200 -0.371 0.000 0.900 228 S HN 0.638 nan 8.310 nan 0.000 0.505 229 S N 2.880 118.416 115.700 -0.274 0.000 2.603 229 S HA 0.391 4.861 4.470 0.000 0.000 0.274 229 S C -1.047 173.469 174.600 -0.139 0.000 1.168 229 S CA -0.785 57.319 58.200 -0.161 0.000 0.963 229 S CB 0.971 64.124 63.200 -0.079 0.000 1.078 229 S HN 0.758 nan 8.310 nan 0.000 0.477 230 N N 3.313 121.951 118.700 -0.103 0.000 2.610 230 N HA 0.453 5.193 4.740 0.000 0.000 0.309 230 N C 0.014 175.503 175.510 -0.036 0.000 1.536 230 N CA -0.094 52.911 53.050 -0.074 0.000 0.954 230 N CB 0.733 39.173 38.487 -0.078 0.000 1.310 230 N HN 0.757 nan 8.380 nan 0.000 0.502 231 A N 0.700 123.506 122.820 -0.023 0.000 2.346 231 A HA 0.479 4.799 4.320 0.000 0.000 0.252 231 A C -2.079 175.519 177.584 0.022 0.000 1.089 231 A CA -0.824 51.215 52.037 0.003 0.000 0.797 231 A CB -0.365 18.643 19.000 0.014 0.000 1.047 231 A HN 0.332 nan 8.150 nan 0.000 0.494 232 P HA 0.064 nan 4.420 nan 0.000 0.266 232 P C 1.000 178.350 177.300 0.084 0.000 1.215 232 P CA -0.056 63.074 63.100 0.050 0.000 0.763 232 P CB 0.401 32.129 31.700 0.047 0.000 0.806 233 I N 4.061 124.695 120.570 0.106 0.000 2.181 233 I HA -0.308 3.862 4.170 0.000 0.000 0.247 233 I C 1.433 177.719 176.117 0.282 0.000 1.081 233 I CA 1.880 63.295 61.300 0.192 0.000 1.340 233 I CB 0.163 38.275 38.000 0.186 0.000 1.036 233 I HN 0.099 nan 8.210 nan 0.000 0.417 234 V N 0.914 120.941 119.914 0.189 0.000 2.358 234 V HA -0.277 3.843 4.120 0.000 0.000 0.246 234 V C 2.042 178.247 176.094 0.185 0.000 1.047 234 V CA 2.168 64.583 62.300 0.192 0.000 1.035 234 V CB -0.909 30.977 31.823 0.105 0.000 0.658 234 V HN 0.434 nan 8.190 nan 0.000 0.452 235 D N 0.302 120.778 120.400 0.126 0.000 2.149 235 D HA -0.155 4.486 4.640 0.000 0.000 0.198 235 D C 2.022 178.379 176.300 0.095 0.000 0.990 235 D CA 1.343 55.401 54.000 0.096 0.000 0.839 235 D CB -0.274 40.569 40.800 0.071 0.000 0.948 235 D HN 0.400 nan 8.370 nan 0.000 0.460 236 I N -0.298 120.323 120.570 0.085 0.000 2.163 236 I HA -0.265 3.905 4.170 0.000 0.000 0.243 236 I C 1.638 177.684 176.117 -0.117 0.000 1.085 236 I CA 1.001 62.284 61.300 -0.028 0.000 1.347 236 I CB -0.279 37.644 38.000 -0.129 0.000 1.044 236 I HN -0.066 nan 8.210 nan 0.000 0.408 237 F N 0.649 120.644 119.950 0.075 0.000 2.802 237 F HA -0.014 4.513 4.527 0.000 0.000 0.300 237 F C 1.889 177.719 175.800 0.050 0.000 1.168 237 F CA 0.731 58.769 58.000 0.064 0.000 1.433 237 F CB -0.786 38.247 39.000 0.055 0.000 1.115 237 F HN 0.122 nan 8.300 nan 0.000 0.582 238 N N -0.515 118.282 118.700 0.162 0.000 2.422 238 N HA 0.025 4.765 4.740 0.000 0.000 0.181 238 N C 0.118 175.667 175.510 0.065 0.000 1.080 238 N CA -0.162 52.953 53.050 0.109 0.000 0.893 238 N CB 0.455 38.996 38.487 0.089 0.000 0.973 238 N HN -0.091 nan 8.380 nan 0.000 0.456 239 V N 3.013 122.944 119.914 0.029 0.000 2.673 239 V HA -0.043 4.077 4.120 0.000 0.000 0.303 239 V C 0.498 176.584 176.094 -0.013 0.000 1.046 239 V CA 0.090 62.370 62.300 -0.033 0.000 1.126 239 V CB 0.276 32.002 31.823 -0.161 0.000 0.934 239 V HN 0.378 nan 8.190 nan 0.000 0.487 240 N N 3.340 122.048 118.700 0.013 0.000 2.643 240 N HA 0.280 5.020 4.740 0.000 0.000 0.305 240 N C -0.134 175.396 175.510 0.034 0.000 1.283 240 N CA -0.964 52.133 53.050 0.078 0.000 0.946 240 N CB 1.035 39.629 38.487 0.178 0.000 1.149 240 N HN 0.598 nan 8.380 nan 0.000 0.600 241 N N -1.382 117.343 118.700 0.043 0.000 2.389 241 N HA 0.131 4.871 4.740 0.000 0.000 0.237 241 N C -1.319 173.903 175.510 -0.480 0.000 1.148 241 N CA -0.099 52.833 53.050 -0.196 0.000 0.854 241 N CB -0.046 38.286 38.487 -0.260 0.000 1.115 241 N HN 0.376 nan 8.380 nan 0.000 0.492 242 Y N -0.102 120.176 120.300 -0.037 0.000 2.512 242 Y HA 0.309 4.859 4.550 0.000 0.000 0.348 242 Y C -0.026 175.826 175.900 -0.080 0.000 0.990 242 Y CA -1.413 56.653 58.100 -0.055 0.000 1.033 242 Y CB 1.171 39.601 38.460 -0.050 0.000 1.259 242 Y HN 0.046 nan 8.280 nan 0.000 0.461 243 N N 2.509 121.216 118.700 0.012 0.000 2.699 243 N HA -0.178 4.562 4.740 0.000 0.000 0.257 243 N C -0.509 174.968 175.510 -0.055 0.000 1.077 243 N CA 0.730 53.748 53.050 -0.053 0.000 0.702 243 N CB -1.047 37.436 38.487 -0.006 0.000 0.886 243 N HN 0.753 nan 8.380 nan 0.000 0.549 244 L N -1.461 119.710 121.223 -0.086 0.000 2.948 244 L HA 0.179 4.519 4.340 0.000 0.000 0.259 244 L C 0.421 177.340 176.870 0.080 0.000 1.136 244 L CA -0.007 54.842 54.840 0.016 0.000 0.959 244 L CB 0.181 42.260 42.059 0.032 0.000 1.370 244 L HN 0.381 nan 8.230 nan 0.000 0.552 245 Y N 0.000 120.246 120.300 -0.089 0.000 2.660 245 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 245 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 245 Y CB 0.000 38.371 38.460 -0.148 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758