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 2oqm_1_C DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXLYD LTVVQFSKXL KNLNAIFDKA EAFAELKKVD XDVLLNSRLA DATA SEQUENCE ADQFNLIRQV QIACDTAKVG VARLTGQLET APKHDDSETT LAELRQRIAS DATA SEQUENCE VLTYLEGFSE ADFANAATIQ ISQPRWQGKY LTGYEFAIEH AIPNLYFHIT DATA SEQUENCE TAYGILRHNG VEVGKKDYLG AXPYKAPIL 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.063 175.510 -0.744 0.000 1.280 -5 N CA 0.000 52.645 53.050 -0.674 0.000 0.885 -5 N CB 0.000 nan 38.487 nan 0.000 1.341 -4 L N 2.441 123.376 121.223 -0.480 0.000 2.334 -4 L HA 0.491 4.831 4.340 0.000 0.000 0.286 -4 L C -0.881 175.872 176.870 -0.195 0.000 1.108 -4 L CA -0.340 54.332 54.840 -0.280 0.000 0.875 -4 L CB -0.632 41.347 42.059 -0.133 0.000 1.246 -4 L HN 0.698 nan 8.230 nan 0.000 0.439 -3 Y N 1.354 121.593 120.300 -0.101 0.000 2.618 -3 Y HA 0.314 4.864 4.550 0.000 0.000 0.326 -3 Y C 0.921 176.753 175.900 -0.113 0.000 1.168 -3 Y CA -1.460 56.528 58.100 -0.187 0.000 1.269 -3 Y CB 0.251 38.646 38.460 -0.107 0.000 1.388 -3 Y HN 0.231 nan 8.280 nan 0.000 0.528 -2 F N 0.194 120.299 119.950 0.259 0.000 2.126 -2 F HA -0.254 4.273 4.527 0.000 0.000 0.299 -2 F C 2.448 178.358 175.800 0.184 0.000 1.096 -2 F CA 1.924 60.048 58.000 0.207 0.000 1.255 -2 F CB -0.771 38.353 39.000 0.206 0.000 0.997 -2 F HN 0.588 nan 8.300 nan 0.000 0.479 -1 Q N 0.587 120.612 119.800 0.374 0.000 2.084 -1 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 -1 Q C 1.735 177.839 176.000 0.174 0.000 0.978 -1 Q CA 1.235 57.227 55.803 0.316 0.000 0.844 -1 Q CB -1.099 27.813 28.738 0.290 0.000 0.898 -1 Q HN 0.293 nan 8.270 nan 0.000 0.426 3 Y N 2.056 121.785 120.300 -0.952 0.000 2.145 3 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 3 Y C 2.063 177.626 175.900 -0.563 0.000 1.145 3 Y CA 2.410 59.843 58.100 -1.111 0.000 1.148 3 Y CB 0.078 38.151 38.460 -0.646 0.000 0.981 3 Y HN 0.183 nan 8.280 nan 0.000 0.507 4 D N 0.196 120.435 120.400 -0.268 0.000 2.144 4 D HA -0.169 4.472 4.640 0.000 0.000 0.199 4 D C 2.196 178.301 176.300 -0.326 0.000 0.984 4 D CA 1.532 55.386 54.000 -0.242 0.000 0.834 4 D CB -0.342 40.404 40.800 -0.090 0.000 0.955 4 D HN 0.419 nan 8.370 nan 0.000 0.465 5 L N 0.279 121.298 121.223 -0.341 0.000 2.156 5 L HA -0.075 4.265 4.340 0.000 0.000 0.208 5 L C 2.340 178.806 176.870 -0.673 0.000 1.095 5 L CA 1.294 55.927 54.840 -0.344 0.000 0.770 5 L CB -0.268 41.651 42.059 -0.235 0.000 0.914 5 L HN 0.175 nan 8.230 nan 0.000 0.439 6 T N -4.982 109.062 114.554 -0.851 0.000 3.480 6 T HA 0.040 4.390 4.350 0.000 0.000 0.229 6 T C 1.691 175.845 174.700 -0.909 0.000 0.944 6 T CA 0.459 61.736 62.100 -1.370 0.000 1.388 6 T CB -0.658 67.743 68.868 -0.778 0.000 1.180 6 T HN -0.135 nan 8.240 nan 0.000 0.414 7 V N 2.199 121.706 119.914 -0.679 0.000 2.278 7 V HA -0.180 3.940 4.120 0.000 0.000 0.251 7 V C 2.923 178.750 176.094 -0.444 0.000 1.062 7 V CA 2.135 64.121 62.300 -0.524 0.000 1.038 7 V CB -0.892 30.509 31.823 -0.704 0.000 0.646 7 V HN 0.477 nan 8.190 nan 0.000 0.447 8 V N -0.750 118.824 119.914 -0.567 0.000 2.273 8 V HA -0.214 3.906 4.120 0.000 0.000 0.242 8 V C 2.315 178.302 176.094 -0.178 0.000 1.035 8 V CA 2.031 64.138 62.300 -0.322 0.000 1.013 8 V CB -0.679 30.977 31.823 -0.278 0.000 0.652 8 V HN 0.532 nan 8.190 nan 0.000 0.452 9 Q N -0.238 119.443 119.800 -0.198 0.000 2.119 9 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 9 Q C 1.867 177.914 176.000 0.079 0.000 0.972 9 Q CA 1.836 57.603 55.803 -0.060 0.000 0.847 9 Q CB -0.315 28.401 28.738 -0.035 0.000 0.903 9 Q HN 0.506 nan 8.270 nan 0.000 0.433 10 F N -0.131 119.736 119.950 -0.138 0.000 2.234 10 F HA -0.047 4.481 4.527 0.000 0.000 0.299 10 F C 2.402 178.140 175.800 -0.102 0.000 1.087 10 F CA 1.003 58.915 58.000 -0.146 0.000 1.340 10 F CB -1.002 37.919 39.000 -0.131 0.000 1.031 10 F HN 0.042 nan 8.300 nan 0.000 0.500 11 S N -0.512 115.250 115.700 0.104 0.000 2.356 11 S HA -0.153 4.317 4.470 0.000 0.000 0.223 11 S C 1.330 175.949 174.600 0.031 0.000 1.032 11 S CA 0.624 58.856 58.200 0.053 0.000 1.005 11 S CB -0.183 63.028 63.200 0.018 0.000 0.867 11 S HN 0.246 nan 8.310 nan 0.000 0.449 15 K N 0.963 121.383 120.400 0.034 0.000 2.097 15 K HA -0.060 4.260 4.320 0.000 0.000 0.206 15 K C 1.491 178.121 176.600 0.050 0.000 1.049 15 K CA 1.708 58.020 56.287 0.042 0.000 0.933 15 K CB -0.087 32.433 32.500 0.033 0.000 0.717 15 K HN 0.259 nan 8.250 nan 0.000 0.442 16 N N 1.098 119.817 118.700 0.033 0.000 2.188 16 N HA -0.144 4.596 4.740 0.000 0.000 0.184 16 N C 1.703 177.257 175.510 0.074 0.000 1.018 16 N CA 0.789 53.861 53.050 0.038 0.000 0.858 16 N CB -0.247 38.236 38.487 -0.006 0.000 0.989 16 N HN 0.052 nan 8.380 nan 0.000 0.426 17 L N 1.633 122.908 121.223 0.087 0.000 2.046 17 L HA -0.091 4.249 4.340 0.000 0.000 0.208 17 L C 1.857 178.873 176.870 0.243 0.000 1.077 17 L CA 1.592 56.521 54.840 0.148 0.000 0.747 17 L CB -1.086 41.064 42.059 0.151 0.000 0.896 17 L HN 0.101 nan 8.230 nan 0.000 0.432 18 N N -0.274 118.543 118.700 0.196 0.000 2.104 18 N HA -0.205 4.535 4.740 0.000 0.000 0.190 18 N C 1.790 177.424 175.510 0.206 0.000 1.024 18 N CA 1.807 54.982 53.050 0.208 0.000 0.853 18 N CB -0.267 38.285 38.487 0.107 0.000 1.008 18 N HN 0.482 nan 8.380 nan 0.000 0.424 19 A N 0.339 123.238 122.820 0.131 0.000 1.930 19 A HA -0.047 4.273 4.320 0.000 0.000 0.217 19 A C 2.329 179.957 177.584 0.073 0.000 1.175 19 A CA 1.061 53.156 52.037 0.097 0.000 0.627 19 A CB -0.789 18.252 19.000 0.068 0.000 0.815 19 A HN 0.409 nan 8.150 nan 0.000 0.443 20 I N -1.557 119.035 120.570 0.037 0.000 2.236 20 I HA -0.308 3.862 4.170 0.000 0.000 0.249 20 I C 2.042 178.042 176.117 -0.194 0.000 1.102 20 I CA 1.477 62.719 61.300 -0.097 0.000 1.365 20 I CB -0.288 37.621 38.000 -0.151 0.000 1.051 20 I HN 0.342 nan 8.210 nan 0.000 0.420 21 F N 0.760 120.721 119.950 0.017 0.000 2.365 21 F HA -0.183 4.344 4.527 0.000 0.000 0.300 21 F C 2.072 177.885 175.800 0.021 0.000 1.090 21 F CA 1.059 59.067 58.000 0.014 0.000 1.408 21 F CB -0.510 38.499 39.000 0.016 0.000 1.060 21 F HN 0.114 nan 8.300 nan 0.000 0.534 22 D N 0.313 120.804 120.400 0.152 0.000 2.117 22 D HA -0.157 4.483 4.640 0.000 0.000 0.197 22 D C 2.078 178.419 176.300 0.068 0.000 0.987 22 D CA 1.205 55.265 54.000 0.100 0.000 0.829 22 D CB -0.261 40.584 40.800 0.075 0.000 0.961 22 D HN 0.262 nan 8.370 nan 0.000 0.460 23 K N 0.491 120.906 120.400 0.024 0.000 2.155 23 K HA 0.055 4.375 4.320 0.000 0.000 0.203 23 K C 2.115 178.732 176.600 0.028 0.000 1.052 23 K CA 0.814 57.105 56.287 0.007 0.000 0.948 23 K CB 0.013 32.485 32.500 -0.046 0.000 0.728 23 K HN 0.023 nan 8.250 nan 0.000 0.448 24 A N 2.019 124.835 122.820 -0.007 0.000 1.902 24 A HA -0.212 4.108 4.320 0.000 0.000 0.217 24 A C 1.933 179.620 177.584 0.172 0.000 1.181 24 A CA 1.486 53.553 52.037 0.051 0.000 0.623 24 A CB -0.342 18.672 19.000 0.023 0.000 0.818 24 A HN 0.297 nan 8.150 nan 0.000 0.443 25 E N -0.335 119.955 120.200 0.151 0.000 2.072 25 E HA -0.102 4.248 4.350 0.000 0.000 0.191 25 E C 2.348 179.011 176.600 0.105 0.000 0.985 25 E CA 0.901 57.378 56.400 0.129 0.000 0.801 25 E CB -0.293 29.472 29.700 0.108 0.000 0.750 25 E HN 0.616 nan 8.360 nan 0.000 0.452 26 A N 1.085 123.965 122.820 0.099 0.000 1.933 26 A HA -0.195 4.125 4.320 0.000 0.000 0.218 26 A C 1.974 179.611 177.584 0.089 0.000 1.175 26 A CA 1.137 53.219 52.037 0.076 0.000 0.628 26 A CB -0.709 18.330 19.000 0.065 0.000 0.814 26 A HN 0.344 nan 8.150 nan 0.000 0.444 27 F N 0.993 120.936 119.950 -0.011 0.000 2.075 27 F HA -0.039 4.488 4.527 0.000 0.000 0.297 27 F C 2.516 178.311 175.800 -0.009 0.000 1.113 27 F CA 1.404 59.393 58.000 -0.019 0.000 1.218 27 F CB -0.502 38.477 39.000 -0.036 0.000 0.984 27 F HN 0.242 nan 8.300 nan 0.000 0.472 28 A N -0.076 122.799 122.820 0.091 0.000 1.908 28 A HA -0.266 4.054 4.320 0.000 0.000 0.218 28 A C 2.060 179.588 177.584 -0.094 0.000 1.181 28 A CA 2.020 54.056 52.037 -0.002 0.000 0.627 28 A CB -1.028 18.041 19.000 0.115 0.000 0.818 28 A HN 0.550 nan 8.150 nan 0.000 0.445 29 E N -0.312 119.858 120.200 -0.051 0.000 2.047 29 E HA -0.155 4.195 4.350 0.000 0.000 0.191 29 E C 1.794 178.333 176.600 -0.102 0.000 0.987 29 E CA 1.355 57.722 56.400 -0.053 0.000 0.799 29 E CB -0.440 29.249 29.700 -0.018 0.000 0.752 29 E HN 0.396 nan 8.360 nan 0.000 0.449 30 L N 0.481 121.621 121.223 -0.139 0.000 2.046 30 L HA -0.077 4.263 4.340 0.000 0.000 0.208 30 L C 1.620 178.358 176.870 -0.220 0.000 1.077 30 L CA 1.769 56.514 54.840 -0.158 0.000 0.747 30 L CB -0.157 41.809 42.059 -0.155 0.000 0.896 30 L HN -0.018 nan 8.230 nan 0.000 0.432 31 K N -0.065 120.113 120.400 -0.370 0.000 2.404 31 K HA 0.048 4.368 4.320 0.000 0.000 0.194 31 K C 0.104 176.572 176.600 -0.221 0.000 1.023 31 K CA -0.023 56.043 56.287 -0.368 0.000 1.094 31 K CB 0.217 32.298 32.500 -0.698 0.000 0.841 31 K HN 0.124 nan 8.250 nan 0.000 0.523 32 K N 0.156 120.455 120.400 -0.169 0.000 3.244 32 K HA -0.121 4.199 4.320 0.000 0.000 0.270 32 K C -0.959 175.595 176.600 -0.077 0.000 1.016 32 K CA 0.221 56.450 56.287 -0.096 0.000 0.754 32 K CB -1.787 30.670 32.500 -0.071 0.000 1.326 32 K HN -0.082 nan 8.250 nan 0.000 0.465 33 V N 0.633 120.499 119.914 -0.080 0.000 2.540 33 V HA 0.263 4.383 4.120 0.000 0.000 0.302 33 V C 0.619 176.722 176.094 0.015 0.000 1.035 33 V CA -1.033 61.252 62.300 -0.025 0.000 0.873 33 V CB 1.910 33.724 31.823 -0.014 0.000 0.992 33 V HN 0.390 nan 8.190 nan 0.000 0.428 37 V N 1.613 121.569 119.914 0.070 0.000 2.343 37 V HA -0.144 3.976 4.120 0.000 0.000 0.247 37 V C 2.469 178.616 176.094 0.088 0.000 1.051 37 V CA 1.525 63.870 62.300 0.075 0.000 1.036 37 V CB -0.468 31.402 31.823 0.078 0.000 0.654 37 V HN 0.304 nan 8.190 nan 0.000 0.451 38 L N -0.884 120.403 121.223 0.106 0.000 2.072 38 L HA -0.115 4.225 4.340 0.000 0.000 0.205 38 L C 2.381 179.320 176.870 0.114 0.000 1.079 38 L CA 1.320 56.223 54.840 0.106 0.000 0.752 38 L CB -0.513 41.622 42.059 0.126 0.000 0.906 38 L HN 0.285 nan 8.230 nan 0.000 0.436 39 L N -0.219 121.076 121.223 0.120 0.000 2.131 39 L HA -0.190 4.150 4.340 0.000 0.000 0.210 39 L C 1.802 178.724 176.870 0.087 0.000 1.092 39 L CA 1.046 55.953 54.840 0.112 0.000 0.759 39 L CB -0.456 41.644 42.059 0.069 0.000 0.903 39 L HN 0.389 nan 8.230 nan 0.000 0.435 40 N N -0.807 117.939 118.700 0.076 0.000 2.336 40 N HA 0.061 4.801 4.740 0.000 0.000 0.189 40 N C 0.380 175.935 175.510 0.076 0.000 1.113 40 N CA 0.014 53.106 53.050 0.070 0.000 0.858 40 N CB 0.521 39.042 38.487 0.058 0.000 0.970 40 N HN 0.155 nan 8.380 nan 0.000 0.471 41 S N 0.869 116.618 115.700 0.081 0.000 2.624 41 S HA 0.399 4.869 4.470 0.000 0.000 0.263 41 S C 0.602 175.250 174.600 0.080 0.000 1.287 41 S CA -0.353 57.895 58.200 0.079 0.000 0.990 41 S CB 1.148 64.395 63.200 0.079 0.000 0.950 41 S HN 0.408 nan 8.310 nan 0.000 0.561 42 R N -0.227 120.315 120.500 0.070 0.000 2.716 42 R HA 0.401 4.741 4.340 0.000 0.000 0.271 42 R C -0.688 175.613 176.300 0.002 0.000 1.028 42 R CA -0.879 55.252 56.100 0.052 0.000 0.883 42 R CB 0.193 30.530 30.300 0.062 0.000 1.250 42 R HN 0.495 nan 8.270 nan 0.000 0.465 43 L N -0.116 121.084 121.223 -0.038 0.000 2.477 43 L HA 0.412 4.752 4.340 0.000 0.000 0.220 43 L C 0.527 177.341 176.870 -0.094 0.000 1.106 43 L CA 0.698 55.462 54.840 -0.126 0.000 0.851 43 L CB 0.393 42.370 42.059 -0.137 0.000 0.994 43 L HN 0.798 nan 8.230 nan 0.000 0.462 44 A N -1.544 121.252 122.820 -0.039 0.000 2.604 44 A HA 0.672 4.992 4.320 0.000 0.000 0.295 44 A C 0.465 178.042 177.584 -0.012 0.000 1.067 44 A CA 0.056 52.075 52.037 -0.030 0.000 0.683 44 A CB 0.919 19.900 19.000 -0.033 0.000 1.281 44 A HN -0.037 nan 8.150 nan 0.000 0.407 45 A N 0.533 123.348 122.820 -0.009 0.000 1.940 45 A HA -0.067 4.253 4.320 0.000 0.000 0.219 45 A C 1.142 178.720 177.584 -0.011 0.000 1.176 45 A CA 2.374 54.411 52.037 -0.000 0.000 0.631 45 A CB -0.514 18.486 19.000 0.000 0.000 0.814 45 A HN 1.029 nan 8.150 nan 0.000 0.446 46 D N -1.382 119.000 120.400 -0.030 0.000 2.358 46 D HA 0.106 4.746 4.640 0.000 0.000 0.224 46 D C 0.484 176.717 176.300 -0.112 0.000 1.123 46 D CA -0.124 53.838 54.000 -0.063 0.000 0.833 46 D CB -0.375 40.388 40.800 -0.062 0.000 0.946 46 D HN 0.541 nan 8.370 nan 0.000 0.505 47 Q N -0.139 119.617 119.800 -0.073 0.000 2.306 47 Q HA 0.333 4.673 4.340 0.000 0.000 0.265 47 Q C -0.763 175.236 176.000 -0.002 0.000 1.022 47 Q CA -0.908 54.845 55.803 -0.083 0.000 0.853 47 Q CB 1.090 29.831 28.738 0.004 0.000 1.327 47 Q HN -0.094 nan 8.270 nan 0.000 0.449 48 F N 2.843 122.846 119.950 0.087 0.000 2.629 48 F HA -0.072 4.455 4.527 0.000 0.000 0.369 48 F C 1.087 176.932 175.800 0.076 0.000 1.125 48 F CA 0.125 58.174 58.000 0.080 0.000 1.330 48 F CB -0.051 39.008 39.000 0.099 0.000 1.071 48 F HN 0.607 nan 8.300 nan 0.000 0.595 49 N N 2.154 121.023 118.700 0.282 0.000 2.364 49 N HA 0.081 4.821 4.740 0.000 0.000 0.264 49 N C 0.798 176.396 175.510 0.146 0.000 1.263 49 N CA -0.552 52.599 53.050 0.168 0.000 0.959 49 N CB 0.067 38.630 38.487 0.126 0.000 1.204 49 N HN 0.490 nan 8.380 nan 0.000 0.550 50 L N -0.020 121.277 121.223 0.124 0.000 2.046 50 L HA 0.048 4.388 4.340 0.000 0.000 0.208 50 L C 1.937 178.881 176.870 0.124 0.000 1.077 50 L CA 1.466 56.391 54.840 0.142 0.000 0.747 50 L CB -0.774 41.383 42.059 0.163 0.000 0.896 50 L HN 0.700 nan 8.230 nan 0.000 0.432 51 I N -0.916 119.699 120.570 0.075 0.000 2.179 51 I HA -0.284 3.886 4.170 0.000 0.000 0.242 51 I C 2.512 178.614 176.117 -0.026 0.000 1.088 51 I CA 0.963 62.270 61.300 0.012 0.000 1.357 51 I CB -0.475 37.518 38.000 -0.011 0.000 1.051 51 I HN 0.231 nan 8.210 nan 0.000 0.409 52 R N 0.632 121.113 120.500 -0.032 0.000 2.092 52 R HA -0.116 4.224 4.340 0.000 0.000 0.231 52 R C 2.209 178.439 176.300 -0.117 0.000 1.119 52 R CA 0.998 57.007 56.100 -0.153 0.000 0.970 52 R CB -0.632 29.505 30.300 -0.272 0.000 0.864 52 R HN 0.481 nan 8.270 nan 0.000 0.440 53 Q N 0.379 120.202 119.800 0.038 0.000 2.096 53 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 53 Q C 2.305 178.337 176.000 0.053 0.000 0.982 53 Q CA 1.213 57.084 55.803 0.115 0.000 0.850 53 Q CB -0.449 28.409 28.738 0.200 0.000 0.901 53 Q HN 0.162 nan 8.270 nan 0.000 0.422 54 V N 1.327 121.270 119.914 0.049 0.000 2.307 54 V HA -0.268 3.852 4.120 0.000 0.000 0.245 54 V C 2.376 178.429 176.094 -0.069 0.000 1.045 54 V CA 1.788 64.104 62.300 0.027 0.000 1.024 54 V CB -0.630 31.212 31.823 0.033 0.000 0.651 54 V HN 0.374 nan 8.190 nan 0.000 0.449 55 Q N -0.367 119.363 119.800 -0.116 0.000 2.096 55 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 55 Q C 2.225 178.113 176.000 -0.187 0.000 0.982 55 Q CA 1.959 57.662 55.803 -0.166 0.000 0.850 55 Q CB -0.281 28.349 28.738 -0.180 0.000 0.901 55 Q HN 0.587 nan 8.270 nan 0.000 0.422 56 I N 0.385 120.816 120.570 -0.231 0.000 2.353 56 I HA -0.220 3.950 4.170 0.000 0.000 0.248 56 I C 2.407 178.379 176.117 -0.241 0.000 1.119 56 I CA 0.674 61.786 61.300 -0.314 0.000 1.417 56 I CB -0.383 37.264 38.000 -0.589 0.000 1.078 56 I HN 0.154 nan 8.210 nan 0.000 0.421 57 A N 0.246 122.979 122.820 -0.145 0.000 1.873 57 A HA -0.281 4.039 4.320 0.000 0.000 0.218 57 A C 2.475 179.981 177.584 -0.130 0.000 1.193 57 A CA 2.167 54.151 52.037 -0.088 0.000 0.629 57 A CB -1.385 17.604 19.000 -0.019 0.000 0.826 57 A HN 0.536 nan 8.150 nan 0.000 0.447 58 C N -0.584 118.647 119.300 -0.115 0.000 2.413 58 C HA -0.117 4.343 4.460 0.000 0.000 0.276 58 C C 2.416 177.354 174.990 -0.088 0.000 1.236 58 C CA 1.244 60.196 59.018 -0.110 0.000 1.735 58 C CB -1.268 26.377 27.740 -0.159 0.000 2.031 58 C HN 0.612 nan 8.230 nan 0.000 0.474 59 D N 0.063 120.403 120.400 -0.101 0.000 2.178 59 D HA -0.076 4.564 4.640 0.000 0.000 0.202 59 D C 2.207 178.499 176.300 -0.014 0.000 0.974 59 D CA 1.342 55.313 54.000 -0.049 0.000 0.841 59 D CB -0.603 40.158 40.800 -0.063 0.000 0.953 59 D HN 0.441 nan 8.370 nan 0.000 0.478 60 T N 0.607 115.126 114.554 -0.058 0.000 2.746 60 T HA -0.134 4.216 4.350 0.000 0.000 0.267 60 T C 1.991 176.668 174.700 -0.038 0.000 1.039 60 T CA 1.570 63.644 62.100 -0.044 0.000 1.142 60 T CB -0.207 68.590 68.868 -0.118 0.000 0.866 60 T HN 0.191 nan 8.240 nan 0.000 0.444 61 A N 1.392 124.143 122.820 -0.114 0.000 1.873 61 A HA -0.042 4.278 4.320 0.000 0.000 0.215 61 A C 2.226 179.944 177.584 0.224 0.000 1.186 61 A CA 1.772 53.836 52.037 0.044 0.000 0.616 61 A CB -0.500 18.499 19.000 -0.002 0.000 0.823 61 A HN 0.462 nan 8.150 nan 0.000 0.442 62 K N -0.226 120.277 120.400 0.171 0.000 1.985 62 K HA -0.112 4.208 4.320 0.000 0.000 0.210 62 K C 1.822 178.565 176.600 0.238 0.000 1.047 62 K CA 1.889 58.322 56.287 0.244 0.000 0.932 62 K CB -0.329 32.234 32.500 0.105 0.000 0.716 62 K HN 0.204 nan 8.250 nan 0.000 0.439 63 V N 0.823 120.828 119.914 0.152 0.000 2.427 63 V HA -0.152 3.968 4.120 0.000 0.000 0.248 63 V C 2.420 178.643 176.094 0.215 0.000 1.051 63 V CA 2.002 64.388 62.300 0.143 0.000 1.048 63 V CB -0.892 30.989 31.823 0.097 0.000 0.666 63 V HN 0.633 nan 8.190 nan 0.000 0.456 64 G N -0.027 108.950 108.800 0.295 0.000 2.446 64 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 64 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 64 G C 1.660 176.767 174.900 0.344 0.000 1.168 64 G CA 1.302 46.673 45.100 0.451 0.000 0.771 64 G HN 0.388 nan 8.290 nan 0.000 0.551 65 V N 1.398 121.445 119.914 0.222 0.000 2.453 65 V HA -0.045 4.075 4.120 0.000 0.000 0.247 65 V C 3.296 179.330 176.094 -0.101 0.000 1.048 65 V CA 1.797 64.097 62.300 0.000 0.000 1.049 65 V CB -0.639 31.050 31.823 -0.223 0.000 0.672 65 V HN 0.482 nan 8.190 nan 0.000 0.457 66 A N 0.092 122.975 122.820 0.106 0.000 1.908 66 A HA -0.243 4.077 4.320 0.000 0.000 0.218 66 A C 2.388 180.001 177.584 0.049 0.000 1.181 66 A CA 1.915 54.057 52.037 0.175 0.000 0.627 66 A CB -0.480 18.671 19.000 0.251 0.000 0.818 66 A HN 0.498 nan 8.150 nan 0.000 0.445 67 R N -0.721 119.789 120.500 0.017 0.000 2.066 67 R HA -0.023 4.317 4.340 0.000 0.000 0.232 67 R C 2.110 178.354 176.300 -0.094 0.000 1.131 67 R CA 1.441 57.483 56.100 -0.098 0.000 0.955 67 R CB -0.574 29.570 30.300 -0.260 0.000 0.851 67 R HN 0.508 nan 8.270 nan 0.000 0.432 68 L N 0.401 121.618 121.223 -0.010 0.000 2.127 68 L HA -0.166 4.174 4.340 0.000 0.000 0.211 68 L C 2.309 179.094 176.870 -0.143 0.000 1.089 68 L CA 1.717 56.560 54.840 0.006 0.000 0.757 68 L CB -0.575 41.577 42.059 0.155 0.000 0.899 68 L HN 0.393 nan 8.230 nan 0.000 0.434 69 T N -4.143 110.272 114.554 -0.232 0.000 3.086 69 T HA 0.263 4.613 4.350 0.000 0.000 0.250 69 T C 1.352 176.005 174.700 -0.079 0.000 1.074 69 T CA 0.301 62.255 62.100 -0.244 0.000 0.988 69 T CB 0.478 69.194 68.868 -0.254 0.000 0.988 69 T HN 0.432 nan 8.240 nan 0.000 0.530 70 G N 1.951 110.715 108.800 -0.059 0.000 2.198 70 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 70 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 70 G C 0.234 175.132 174.900 -0.002 0.000 1.025 70 G CA 0.339 45.416 45.100 -0.038 0.000 0.769 70 G HN 0.637 nan 8.290 nan 0.000 0.507 71 Q N -1.125 118.703 119.800 0.047 0.000 2.182 71 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 71 Q C 1.967 178.035 176.000 0.115 0.000 0.861 71 Q CA -0.500 55.361 55.803 0.098 0.000 1.098 71 Q CB 0.490 29.341 28.738 0.187 0.000 1.188 71 Q HN 0.398 nan 8.270 nan 0.000 0.464 72 L N 0.904 122.157 121.223 0.049 0.000 2.141 72 L HA -0.150 4.190 4.340 0.000 0.000 0.209 72 L C 1.840 178.716 176.870 0.011 0.000 1.094 72 L CA 1.876 56.733 54.840 0.027 0.000 0.763 72 L CB 0.093 42.134 42.059 -0.031 0.000 0.908 72 L HN 0.235 nan 8.230 nan 0.000 0.437 73 E N -1.161 119.040 120.200 0.003 0.000 2.171 73 E HA -0.226 4.124 4.350 0.000 0.000 0.197 73 E C 1.562 178.162 176.600 0.001 0.000 0.997 73 E CA 1.710 58.106 56.400 -0.007 0.000 0.810 73 E CB -0.199 29.495 29.700 -0.010 0.000 0.738 73 E HN 0.679 nan 8.360 nan 0.000 0.467 74 T N -2.288 112.285 114.554 0.033 0.000 3.054 74 T HA 0.451 4.801 4.350 0.000 0.000 0.255 74 T C 0.509 175.244 174.700 0.059 0.000 1.035 74 T CA -0.089 62.036 62.100 0.042 0.000 0.941 74 T CB 0.469 69.371 68.868 0.058 0.000 1.026 74 T HN 0.108 nan 8.240 nan 0.000 0.533 75 A N 3.574 126.413 122.820 0.032 0.000 2.477 75 A HA 0.556 4.876 4.320 0.000 0.000 0.246 75 A C -1.937 175.509 177.584 -0.230 0.000 1.078 75 A CA -1.287 50.671 52.037 -0.132 0.000 0.770 75 A CB -0.227 18.715 19.000 -0.097 0.000 1.011 75 A HN 0.383 nan 8.150 nan 0.000 0.494 76 P HA 0.395 nan 4.420 nan 0.000 0.268 76 P C -0.151 176.935 177.300 -0.356 0.000 1.205 76 P CA -0.053 62.840 63.100 -0.345 0.000 0.771 76 P CB 0.382 31.845 31.700 -0.396 0.000 0.858 77 K N 2.114 122.323 120.400 -0.318 0.000 2.172 77 K HA 0.367 4.687 4.320 0.000 0.000 0.276 77 K C -0.496 175.872 176.600 -0.386 0.000 1.013 77 K CA -0.397 55.742 56.287 -0.246 0.000 0.913 77 K CB -0.040 32.375 32.500 -0.142 0.000 1.055 77 K HN 0.706 nan 8.250 nan 0.000 0.461 78 H N -0.640 118.387 119.070 -0.072 0.000 2.589 78 H HA 0.405 4.961 4.556 0.000 0.000 0.351 78 H C 0.952 176.245 175.328 -0.058 0.000 1.074 78 H CA 0.247 56.257 56.048 -0.064 0.000 1.203 78 H CB 2.295 32.016 29.762 -0.069 0.000 1.558 78 H HN 0.833 nan 8.280 nan 0.000 0.522 79 D N 1.733 122.170 120.400 0.060 0.000 2.349 79 D HA -0.060 4.580 4.640 0.000 0.000 0.224 79 D C 0.126 176.427 176.300 0.002 0.000 1.029 79 D CA 0.421 54.430 54.000 0.015 0.000 0.879 79 D CB -0.262 40.538 40.800 0.001 0.000 0.906 79 D HN 0.803 nan 8.370 nan 0.000 0.528 80 D N -0.322 120.080 120.400 0.003 0.000 2.689 80 D HA -0.152 4.488 4.640 0.000 0.000 0.237 80 D C 1.142 177.422 176.300 -0.033 0.000 1.148 80 D CA 1.039 55.017 54.000 -0.037 0.000 0.656 80 D CB -1.516 39.248 40.800 -0.060 0.000 1.050 80 D HN 0.655 nan 8.370 nan 0.000 0.426 81 S N -1.735 113.952 115.700 -0.022 0.000 2.539 81 S HA 0.159 4.629 4.470 0.000 0.000 0.221 81 S C 0.478 175.063 174.600 -0.025 0.000 0.987 81 S CA -0.490 57.699 58.200 -0.018 0.000 0.929 81 S CB 0.753 63.948 63.200 -0.009 0.000 0.832 81 S HN 0.136 nan 8.310 nan 0.000 0.492 82 E N 2.468 122.645 120.200 -0.038 0.000 2.384 82 E HA 0.283 4.633 4.350 0.000 0.000 0.266 82 E C 1.051 177.626 176.600 -0.042 0.000 1.012 82 E CA 0.663 57.034 56.400 -0.047 0.000 0.901 82 E CB 0.774 30.430 29.700 -0.074 0.000 0.967 82 E HN 0.485 nan 8.360 nan 0.000 0.435 83 T N -2.296 112.236 114.554 -0.036 0.000 2.969 83 T HA 0.091 4.441 4.350 0.000 0.000 0.258 83 T C 0.625 175.306 174.700 -0.031 0.000 0.962 83 T CA 0.093 62.177 62.100 -0.026 0.000 0.903 83 T CB 0.154 69.014 68.868 -0.013 0.000 1.177 83 T HN 0.469 nan 8.240 nan 0.000 0.511 84 T N 0.061 114.589 114.554 -0.044 0.000 2.940 84 T HA 0.651 5.001 4.350 0.000 0.000 0.288 84 T C 0.928 175.572 174.700 -0.092 0.000 1.033 84 T CA -0.848 61.224 62.100 -0.048 0.000 1.033 84 T CB 1.860 70.708 68.868 -0.033 0.000 1.079 84 T HN -0.021 nan 8.240 nan 0.000 0.496 85 L N 1.944 123.108 121.223 -0.098 0.000 2.083 85 L HA 0.171 4.511 4.340 0.000 0.000 0.209 85 L C 2.704 179.485 176.870 -0.149 0.000 1.083 85 L CA 2.381 57.113 54.840 -0.179 0.000 0.752 85 L CB -1.461 40.522 42.059 -0.125 0.000 0.899 85 L HN 0.942 nan 8.230 nan 0.000 0.433 86 A N -0.495 122.276 122.820 -0.082 0.000 1.892 86 A HA -0.273 4.047 4.320 0.000 0.000 0.218 86 A C 2.182 179.725 177.584 -0.069 0.000 1.188 86 A CA 2.099 54.100 52.037 -0.061 0.000 0.631 86 A CB -0.721 18.259 19.000 -0.033 0.000 0.822 86 A HN 0.621 nan 8.150 nan 0.000 0.447 87 E N -0.336 119.822 120.200 -0.070 0.000 2.106 87 E HA -0.085 4.265 4.350 0.000 0.000 0.192 87 E C 1.952 178.494 176.600 -0.096 0.000 0.984 87 E CA 0.810 57.172 56.400 -0.065 0.000 0.806 87 E CB -0.236 29.431 29.700 -0.054 0.000 0.750 87 E HN 0.588 nan 8.360 nan 0.000 0.458 88 L N 0.614 121.750 121.223 -0.145 0.000 2.083 88 L HA -0.181 4.159 4.340 0.000 0.000 0.209 88 L C 2.515 179.276 176.870 -0.183 0.000 1.083 88 L CA 1.173 55.894 54.840 -0.199 0.000 0.752 88 L CB -0.246 41.616 42.059 -0.328 0.000 0.899 88 L HN 0.126 nan 8.230 nan 0.000 0.433 89 R N -0.645 119.757 120.500 -0.164 0.000 2.115 89 R HA -0.186 4.154 4.340 0.000 0.000 0.230 89 R C 2.185 178.449 176.300 -0.059 0.000 1.111 89 R CA 1.023 57.058 56.100 -0.108 0.000 0.976 89 R CB -0.164 30.087 30.300 -0.081 0.000 0.870 89 R HN 0.247 nan 8.270 nan 0.000 0.445 90 Q N 1.081 120.850 119.800 -0.052 0.000 2.172 90 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 90 Q C 1.893 177.880 176.000 -0.022 0.000 0.964 90 Q CA 1.484 57.275 55.803 -0.020 0.000 0.855 90 Q CB -0.085 28.648 28.738 -0.008 0.000 0.918 90 Q HN 0.015 nan 8.270 nan 0.000 0.444 91 R N 0.029 120.485 120.500 -0.073 0.000 2.066 91 R HA -0.002 4.338 4.340 0.000 0.000 0.232 91 R C 2.000 178.228 176.300 -0.120 0.000 1.131 91 R CA 1.722 57.733 56.100 -0.147 0.000 0.955 91 R CB -0.639 29.530 30.300 -0.218 0.000 0.851 91 R HN 0.423 nan 8.270 nan 0.000 0.432 92 I N 0.450 120.970 120.570 -0.083 0.000 2.179 92 I HA -0.246 3.924 4.170 0.000 0.000 0.242 92 I C 2.356 178.479 176.117 0.009 0.000 1.088 92 I CA 1.450 62.728 61.300 -0.036 0.000 1.357 92 I CB -0.510 37.479 38.000 -0.018 0.000 1.051 92 I HN 0.331 nan 8.210 nan 0.000 0.409 93 A N -0.013 122.816 122.820 0.014 0.000 1.933 93 A HA -0.249 4.071 4.320 0.000 0.000 0.218 93 A C 2.501 180.128 177.584 0.072 0.000 1.175 93 A CA 2.196 54.258 52.037 0.042 0.000 0.628 93 A CB -0.803 18.217 19.000 0.033 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.444 94 S N -0.560 115.188 115.700 0.079 0.000 2.382 94 S HA -0.119 4.351 4.470 0.000 0.000 0.228 94 S C 1.857 176.567 174.600 0.184 0.000 1.027 94 S CA 1.716 60.002 58.200 0.142 0.000 0.991 94 S CB -0.486 62.849 63.200 0.224 0.000 0.823 94 S HN 0.284 nan 8.310 nan 0.000 0.469 95 V N 1.905 121.904 119.914 0.140 0.000 2.453 95 V HA -0.041 4.079 4.120 0.000 0.000 0.247 95 V C 2.465 178.693 176.094 0.224 0.000 1.048 95 V CA 1.546 63.963 62.300 0.194 0.000 1.049 95 V CB -0.696 31.187 31.823 0.100 0.000 0.672 95 V HN 0.470 nan 8.190 nan 0.000 0.457 96 L N -0.196 121.116 121.223 0.148 0.000 2.046 96 L HA -0.189 4.151 4.340 0.000 0.000 0.208 96 L C 2.636 179.599 176.870 0.155 0.000 1.077 96 L CA 1.991 56.910 54.840 0.132 0.000 0.747 96 L CB -0.999 41.112 42.059 0.088 0.000 0.896 96 L HN 0.360 nan 8.230 nan 0.000 0.432 97 T N -1.379 113.271 114.554 0.160 0.000 2.708 97 T HA -0.251 4.099 4.350 0.000 0.000 0.266 97 T C 1.695 176.525 174.700 0.217 0.000 1.037 97 T CA 1.388 63.582 62.100 0.156 0.000 1.146 97 T CB -0.422 68.525 68.868 0.132 0.000 0.865 97 T HN 0.261 nan 8.240 nan 0.000 0.435 98 Y N 2.016 122.403 120.300 0.145 0.000 2.081 98 Y HA -0.152 4.398 4.550 0.000 0.000 0.280 98 Y C 2.028 178.133 175.900 0.341 0.000 1.163 98 Y CA 1.129 59.353 58.100 0.207 0.000 1.135 98 Y CB -0.710 37.888 38.460 0.231 0.000 0.970 98 Y HN 0.142 nan 8.280 nan 0.000 0.498 99 L N -0.233 121.159 121.223 0.282 0.000 2.131 99 L HA -0.200 4.140 4.340 0.000 0.000 0.210 99 L C 2.313 179.333 176.870 0.251 0.000 1.092 99 L CA 1.526 56.498 54.840 0.220 0.000 0.759 99 L CB -0.566 41.579 42.059 0.143 0.000 0.903 99 L HN 0.268 nan 8.230 nan 0.000 0.435 100 E N 0.123 120.429 120.200 0.177 0.000 2.204 100 E HA -0.165 4.185 4.350 0.000 0.000 0.195 100 E C 2.031 178.703 176.600 0.121 0.000 0.990 100 E CA 0.903 57.388 56.400 0.142 0.000 0.821 100 E CB -0.159 29.603 29.700 0.103 0.000 0.750 100 E HN 0.526 nan 8.360 nan 0.000 0.477 101 G N -0.221 108.607 108.800 0.047 0.000 2.848 101 G HA2 -0.043 3.917 3.960 0.000 0.000 0.208 101 G HA3 -0.043 3.917 3.960 0.000 0.000 0.208 101 G C 0.067 174.831 174.900 -0.228 0.000 1.152 101 G CA -0.130 44.899 45.100 -0.119 0.000 0.789 101 G HN -0.021 nan 8.290 nan 0.000 0.531 102 F N 0.698 120.665 119.950 0.029 0.000 2.440 102 F HA 0.580 5.107 4.527 0.000 0.000 0.328 102 F C 0.756 176.699 175.800 0.238 0.000 1.070 102 F CA -0.671 57.403 58.000 0.123 0.000 1.011 102 F CB 2.067 41.182 39.000 0.192 0.000 1.226 102 F HN 0.024 nan 8.300 nan 0.000 0.491 103 S N -0.480 115.444 115.700 0.374 0.000 2.667 103 S HA 0.375 4.845 4.470 0.000 0.000 0.292 103 S C 0.408 174.999 174.600 -0.015 0.000 1.126 103 S CA -0.861 57.373 58.200 0.056 0.000 0.881 103 S CB 1.697 64.890 63.200 -0.013 0.000 1.132 103 S HN 0.690 nan 8.310 nan 0.000 0.492 104 E N 0.674 120.579 120.200 -0.492 0.000 2.114 104 E HA -0.233 4.117 4.350 0.000 0.000 0.199 104 E C 2.216 178.890 176.600 0.123 0.000 1.008 104 E CA 1.531 57.794 56.400 -0.228 0.000 0.810 104 E CB -0.476 29.058 29.700 -0.277 0.000 0.739 104 E HN 0.763 nan 8.360 nan 0.000 0.456 105 A N 1.618 124.475 122.820 0.062 0.000 1.978 105 A HA -0.228 4.092 4.320 0.000 0.000 0.220 105 A C 1.665 179.327 177.584 0.130 0.000 1.170 105 A CA 1.588 53.678 52.037 0.089 0.000 0.636 105 A CB -0.318 18.706 19.000 0.041 0.000 0.810 105 A HN 0.155 nan 8.150 nan 0.000 0.448 106 D N -1.201 119.303 120.400 0.174 0.000 2.309 106 D HA -0.090 4.550 4.640 0.000 0.000 0.212 106 D C 0.454 176.724 176.300 -0.049 0.000 0.968 106 D CA 0.924 54.983 54.000 0.097 0.000 0.882 106 D CB -0.177 40.749 40.800 0.209 0.000 0.918 106 D HN 0.559 nan 8.370 nan 0.000 0.503 107 F N 0.432 120.467 119.950 0.141 0.000 2.645 107 F HA 0.279 4.806 4.527 0.000 0.000 0.300 107 F C 2.001 177.877 175.800 0.127 0.000 1.115 107 F CA -0.470 57.613 58.000 0.139 0.000 1.355 107 F CB 0.025 39.125 39.000 0.167 0.000 1.026 107 F HN -0.150 nan 8.300 nan 0.000 0.536 108 A N 0.509 123.450 122.820 0.201 0.000 1.917 108 A HA -0.199 4.121 4.320 0.000 0.000 0.219 108 A C 1.770 179.440 177.584 0.143 0.000 1.182 108 A CA 1.857 53.989 52.037 0.159 0.000 0.633 108 A CB -0.345 18.714 19.000 0.099 0.000 0.819 108 A HN 0.355 nan 8.150 nan 0.000 0.448 109 N N -1.082 117.681 118.700 0.104 0.000 2.282 109 N HA 0.337 5.077 4.740 0.000 0.000 0.240 109 N C 1.093 176.654 175.510 0.085 0.000 1.182 109 N CA 0.676 53.775 53.050 0.081 0.000 0.874 109 N CB 0.568 39.078 38.487 0.039 0.000 1.126 109 N HN 0.412 nan 8.380 nan 0.000 0.516 110 A N 0.993 123.898 122.820 0.142 0.000 1.972 110 A HA -0.027 4.293 4.320 0.000 0.000 0.219 110 A C 2.320 180.008 177.584 0.174 0.000 1.169 110 A CA 1.780 53.918 52.037 0.168 0.000 0.635 110 A CB -0.310 18.896 19.000 0.343 0.000 0.810 110 A HN 0.298 nan 8.150 nan 0.000 0.446 111 A N -0.508 122.401 122.820 0.149 0.000 1.972 111 A HA -0.068 4.252 4.320 0.000 0.000 0.219 111 A C 2.278 179.876 177.584 0.024 0.000 1.169 111 A CA 2.371 54.446 52.037 0.063 0.000 0.635 111 A CB -0.889 17.979 19.000 -0.220 0.000 0.810 111 A HN 0.795 nan 8.150 nan 0.000 0.446 112 T N -3.468 111.096 114.554 0.015 0.000 3.001 112 T HA 0.349 4.699 4.350 0.000 0.000 0.251 112 T C 0.687 175.401 174.700 0.022 0.000 1.040 112 T CA -0.178 61.925 62.100 0.005 0.000 0.985 112 T CB -0.431 68.427 68.868 -0.016 0.000 1.011 112 T HN 0.297 nan 8.240 nan 0.000 0.509 113 I N 2.367 122.953 120.570 0.028 0.000 2.845 113 I HA -0.003 4.167 4.170 0.000 0.000 0.296 113 I C -0.170 175.950 176.117 0.005 0.000 1.216 113 I CA 0.187 61.486 61.300 -0.002 0.000 1.438 113 I CB 0.610 38.604 38.000 -0.010 0.000 1.342 113 I HN 0.328 nan 8.210 nan 0.000 0.577 114 Q N 7.666 127.430 119.800 -0.060 0.000 2.296 114 Q HA 0.486 4.826 4.340 0.000 0.000 0.257 114 Q C -0.941 175.027 176.000 -0.053 0.000 0.942 114 Q CA -0.299 55.462 55.803 -0.069 0.000 0.939 114 Q CB 1.779 30.285 28.738 -0.386 0.000 1.198 114 Q HN 0.552 nan 8.270 nan 0.000 0.429 115 I N 1.253 121.842 120.570 0.032 0.000 2.404 115 I HA 0.282 4.452 4.170 0.000 0.000 0.293 115 I C -0.145 175.967 176.117 -0.008 0.000 0.992 115 I CA -0.491 60.730 61.300 -0.131 0.000 1.149 115 I CB 1.924 39.692 38.000 -0.386 0.000 1.315 115 I HN 0.428 nan 8.210 nan 0.000 0.446 116 S N 6.235 121.823 115.700 -0.187 0.000 2.496 116 S HA 0.279 4.749 4.470 0.000 0.000 0.221 116 S C -0.444 173.855 174.600 -0.501 0.000 1.260 116 S CA -0.670 57.457 58.200 -0.121 0.000 1.181 116 S CB 0.409 63.659 63.200 0.083 0.000 1.136 116 S HN 0.586 nan 8.310 nan 0.000 0.467 117 Q N 3.175 122.199 119.800 -1.293 0.000 2.474 117 Q HA 0.123 4.463 4.340 0.000 0.000 0.256 117 Q C -1.516 174.120 176.000 -0.607 0.000 1.048 117 Q CA -1.453 53.668 55.803 -1.136 0.000 0.922 117 Q CB 0.283 28.041 28.738 -1.634 0.000 1.288 117 Q HN 0.374 nan 8.270 nan 0.000 0.484 118 P HA -0.195 nan 4.420 nan 0.000 0.216 118 P C 1.145 178.441 177.300 -0.006 0.000 1.153 118 P CA 1.813 64.842 63.100 -0.119 0.000 0.848 118 P CB 0.037 31.687 31.700 -0.084 0.000 0.787 119 R N -0.798 119.724 120.500 0.038 0.000 2.241 119 R HA -0.130 4.210 4.340 0.000 0.000 0.224 119 R C 1.655 178.192 176.300 0.395 0.000 1.101 119 R CA 1.332 57.556 56.100 0.207 0.000 0.995 119 R CB -2.327 28.129 30.300 0.261 0.000 0.870 119 R HN 0.323 nan 8.270 nan 0.000 0.463 120 W N -0.297 121.020 121.300 0.029 0.000 3.180 120 W HA 0.244 4.904 4.660 0.000 0.000 0.254 120 W C 1.707 178.242 176.519 0.027 0.000 1.318 120 W CA 0.023 57.386 57.345 0.029 0.000 1.608 120 W CB -0.817 28.660 29.460 0.028 0.000 1.124 120 W HN 0.716 nan 8.180 nan 0.000 0.694 121 Q N 0.256 120.192 119.800 0.228 0.000 2.416 121 Q HA -0.029 4.311 4.340 0.000 0.000 0.319 121 Q C 1.475 177.559 176.000 0.141 0.000 1.318 121 Q CA 1.959 57.845 55.803 0.139 0.000 0.915 121 Q CB -2.431 26.371 28.738 0.106 0.000 1.184 121 Q HN 1.140 nan 8.270 nan 0.000 0.444 122 G N -1.787 107.113 108.800 0.165 0.000 2.225 122 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 122 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 122 G C 0.434 175.464 174.900 0.217 0.000 0.988 122 G CA 0.465 45.657 45.100 0.154 0.000 0.625 122 G HN 1.245 nan 8.290 nan 0.000 0.527 123 K N 0.424 120.958 120.400 0.223 0.000 2.382 123 K HA 0.495 4.815 4.320 0.000 0.000 0.275 123 K C 0.138 176.942 176.600 0.340 0.000 1.009 123 K CA 0.163 56.562 56.287 0.186 0.000 0.970 123 K CB 0.421 32.959 32.500 0.064 0.000 0.934 123 K HN 0.628 nan 8.250 nan 0.000 0.479 124 Y N -0.027 120.376 120.300 0.172 0.000 2.598 124 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 124 Y C -1.098 174.912 175.900 0.183 0.000 1.038 124 Y CA -1.457 56.779 58.100 0.227 0.000 1.100 124 Y CB 1.067 39.602 38.460 0.126 0.000 1.281 124 Y HN 0.268 nan 8.280 nan 0.000 0.488 125 L N 1.957 123.423 121.223 0.404 0.000 2.323 125 L HA 0.567 4.907 4.340 0.000 0.000 0.265 125 L C 0.105 177.213 176.870 0.396 0.000 1.012 125 L CA -1.238 53.768 54.840 0.276 0.000 0.820 125 L CB 2.612 44.880 42.059 0.350 0.000 1.334 125 L HN 0.967 nan 8.230 nan 0.000 0.427 126 T N -2.074 112.665 114.554 0.308 0.000 2.868 126 T HA 0.168 4.518 4.350 0.000 0.000 0.292 126 T C 1.264 176.136 174.700 0.286 0.000 1.028 126 T CA -0.026 62.238 62.100 0.273 0.000 1.059 126 T CB 1.447 70.437 68.868 0.203 0.000 0.991 126 T HN 0.735 nan 8.240 nan 0.000 0.531 127 G N -0.206 108.732 108.800 0.231 0.000 2.432 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 127 G C 1.117 176.218 174.900 0.335 0.000 1.135 127 G CA 0.675 45.939 45.100 0.273 0.000 0.767 127 G HN 0.868 nan 8.290 nan 0.000 0.550 128 Y N 1.290 121.665 120.300 0.126 0.000 2.114 128 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 128 Y C 2.828 178.800 175.900 0.121 0.000 1.143 128 Y CA 2.325 60.471 58.100 0.077 0.000 1.135 128 Y CB -0.041 38.392 38.460 -0.044 0.000 0.980 128 Y HN 0.349 nan 8.280 nan 0.000 0.499 129 E N -0.685 119.720 120.200 0.341 0.000 2.077 129 E HA -0.224 4.126 4.350 0.000 0.000 0.193 129 E C 1.979 178.720 176.600 0.234 0.000 0.989 129 E CA 1.305 57.850 56.400 0.242 0.000 0.800 129 E CB -0.486 29.352 29.700 0.231 0.000 0.746 129 E HN 0.508 nan 8.360 nan 0.000 0.452 130 F N 1.701 121.752 119.950 0.167 0.000 2.091 130 F HA -0.264 4.263 4.527 0.000 0.000 0.299 130 F C 2.191 178.107 175.800 0.192 0.000 1.103 130 F CA 1.617 59.736 58.000 0.197 0.000 1.228 130 F CB -0.492 38.620 39.000 0.187 0.000 0.984 130 F HN -0.034 nan 8.300 nan 0.000 0.477 131 A N 0.722 123.620 122.820 0.130 0.000 1.865 131 A HA -0.176 4.144 4.320 0.000 0.000 0.217 131 A C 2.355 179.912 177.584 -0.045 0.000 1.191 131 A CA 2.179 54.219 52.037 0.005 0.000 0.623 131 A CB -1.248 17.784 19.000 0.053 0.000 0.826 131 A HN 0.506 nan 8.150 nan 0.000 0.444 132 I N -0.900 119.631 120.570 -0.065 0.000 2.286 132 I HA -0.190 3.980 4.170 0.000 0.000 0.245 132 I C 2.196 178.305 176.117 -0.013 0.000 1.104 132 I CA 1.572 62.832 61.300 -0.068 0.000 1.397 132 I CB -0.301 37.612 38.000 -0.145 0.000 1.072 132 I HN 0.425 nan 8.210 nan 0.000 0.417 133 E N -1.571 118.635 120.200 0.011 0.000 2.460 133 E HA -0.023 4.327 4.350 0.000 0.000 0.200 133 E C 1.535 178.155 176.600 0.033 0.000 1.011 133 E CA 0.131 56.547 56.400 0.027 0.000 0.912 133 E CB 0.479 30.209 29.700 0.049 0.000 0.953 133 E HN 0.488 nan 8.360 nan 0.000 0.494 134 H N -0.165 118.825 119.070 -0.132 0.000 2.143 134 H HA 0.290 4.847 4.556 0.000 0.000 0.238 134 H C 1.908 177.087 175.328 -0.248 0.000 0.914 134 H CA 1.018 56.961 56.048 -0.175 0.000 1.154 134 H CB 0.231 29.888 29.762 -0.174 0.000 1.359 134 H HN 0.097 nan 8.280 nan 0.000 0.493 135 A N 1.644 124.295 122.820 -0.283 0.000 1.877 135 A HA -0.074 4.246 4.320 0.000 0.000 0.216 135 A C 2.562 180.149 177.584 0.005 0.000 1.186 135 A CA 1.589 53.532 52.037 -0.156 0.000 0.620 135 A CB -0.839 18.055 19.000 -0.177 0.000 0.822 135 A HN 0.391 nan 8.150 nan 0.000 0.443 136 I N -0.163 120.470 120.570 0.104 0.000 2.163 136 I HA -0.135 4.035 4.170 0.000 0.000 0.240 136 I C -0.603 175.619 176.117 0.176 0.000 1.081 136 I CA 1.234 62.668 61.300 0.222 0.000 1.353 136 I CB -0.990 37.169 38.000 0.266 0.000 1.054 136 I HN 0.201 nan 8.210 nan 0.000 0.407 137 P HA -0.128 nan 4.420 nan 0.000 0.216 137 P C 1.133 178.474 177.300 0.069 0.000 1.150 137 P CA 1.397 64.559 63.100 0.104 0.000 0.837 137 P CB -0.101 31.607 31.700 0.014 0.000 0.786 138 N N -0.702 117.977 118.700 -0.034 0.000 2.188 138 N HA -0.095 4.645 4.740 0.000 0.000 0.184 138 N C 1.652 177.200 175.510 0.064 0.000 1.018 138 N CA 0.697 53.739 53.050 -0.014 0.000 0.858 138 N CB -0.954 37.502 38.487 -0.052 0.000 0.989 138 N HN 0.076 nan 8.380 nan 0.000 0.426 139 L N 0.272 121.414 121.223 -0.135 0.000 2.017 139 L HA -0.162 4.178 4.340 0.000 0.000 0.208 139 L C 1.584 178.304 176.870 -0.251 0.000 1.073 139 L CA 1.755 56.382 54.840 -0.356 0.000 0.745 139 L CB -0.986 40.502 42.059 -0.951 0.000 0.894 139 L HN 0.098 nan 8.230 nan 0.000 0.432 140 Y N -0.879 119.428 120.300 0.012 0.000 2.242 140 Y HA -0.271 4.279 4.550 0.000 0.000 0.291 140 Y C 2.449 178.398 175.900 0.083 0.000 1.137 140 Y CA 1.654 59.802 58.100 0.080 0.000 1.181 140 Y CB -0.931 37.590 38.460 0.102 0.000 0.989 140 Y HN 0.152 nan 8.280 nan 0.000 0.527 141 F N 0.380 120.342 119.950 0.021 0.000 2.065 141 F HA -0.331 4.196 4.527 0.000 0.000 0.298 141 F C 2.571 178.254 175.800 -0.195 0.000 1.112 141 F CA 2.096 60.004 58.000 -0.153 0.000 1.212 141 F CB -0.429 38.365 39.000 -0.343 0.000 0.975 141 F HN 0.138 nan 8.300 nan 0.000 0.476 142 H N -0.178 119.052 119.070 0.267 0.000 2.395 142 H HA -0.023 4.533 4.556 0.000 0.000 0.299 142 H C 2.558 177.927 175.328 0.069 0.000 1.070 142 H CA 1.782 57.930 56.048 0.167 0.000 1.356 142 H CB -0.428 29.435 29.762 0.168 0.000 1.401 142 H HN 0.352 nan 8.280 nan 0.000 0.524 143 I N 0.551 121.220 120.570 0.165 0.000 2.252 143 I HA -0.205 3.965 4.170 0.000 0.000 0.245 143 I C 2.248 178.478 176.117 0.188 0.000 1.102 143 I CA 1.171 62.573 61.300 0.171 0.000 1.385 143 I CB -0.284 37.807 38.000 0.152 0.000 1.064 143 I HN 0.152 nan 8.210 nan 0.000 0.414 144 T N 0.026 114.649 114.554 0.115 0.000 2.788 144 T HA -0.148 4.202 4.350 0.000 0.000 0.268 144 T C 1.881 176.516 174.700 -0.107 0.000 1.044 144 T CA 1.919 63.969 62.100 -0.082 0.000 1.139 144 T CB -0.313 68.408 68.868 -0.245 0.000 0.867 144 T HN 0.355 nan 8.240 nan 0.000 0.454 145 T N 1.862 116.301 114.554 -0.191 0.000 2.821 145 T HA 0.023 4.373 4.350 0.000 0.000 0.267 145 T C 2.390 177.085 174.700 -0.008 0.000 1.046 145 T CA 1.049 63.044 62.100 -0.175 0.000 1.139 145 T CB -0.442 68.273 68.868 -0.254 0.000 0.871 145 T HN 0.428 nan 8.240 nan 0.000 0.454 146 A N 0.744 123.602 122.820 0.064 0.000 1.873 146 A HA -0.078 4.242 4.320 0.000 0.000 0.215 146 A C 2.075 179.685 177.584 0.044 0.000 1.186 146 A CA 1.501 53.589 52.037 0.086 0.000 0.616 146 A CB -1.125 17.960 19.000 0.141 0.000 0.823 146 A HN 0.556 nan 8.150 nan 0.000 0.442 147 Y N 1.023 121.284 120.300 -0.065 0.000 2.114 147 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 147 Y C 2.415 178.244 175.900 -0.120 0.000 1.165 147 Y CA 1.720 59.760 58.100 -0.100 0.000 1.148 147 Y CB -0.782 37.640 38.460 -0.065 0.000 0.972 147 Y HN 0.216 nan 8.280 nan 0.000 0.504 148 G N 0.204 109.097 108.800 0.155 0.000 2.402 148 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 148 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 148 G C 1.745 176.636 174.900 -0.014 0.000 1.162 148 G CA 1.194 46.333 45.100 0.064 0.000 0.777 148 G HN 0.509 nan 8.290 nan 0.000 0.539 149 I N 0.411 120.967 120.570 -0.023 0.000 2.163 149 I HA -0.186 3.984 4.170 0.000 0.000 0.243 149 I C 2.732 178.819 176.117 -0.051 0.000 1.085 149 I CA 0.867 62.162 61.300 -0.007 0.000 1.347 149 I CB -0.254 37.755 38.000 0.015 0.000 1.044 149 I HN 0.132 nan 8.210 nan 0.000 0.408 150 L N 0.016 121.146 121.223 -0.155 0.000 2.046 150 L HA -0.205 4.135 4.340 0.000 0.000 0.208 150 L C 2.763 179.428 176.870 -0.342 0.000 1.077 150 L CA 1.197 55.865 54.840 -0.286 0.000 0.747 150 L CB -0.536 41.289 42.059 -0.389 0.000 0.896 150 L HN 0.172 nan 8.230 nan 0.000 0.432 151 R N -0.358 119.949 120.500 -0.322 0.000 2.081 151 R HA -0.232 4.108 4.340 0.000 0.000 0.235 151 R C 2.405 178.608 176.300 -0.160 0.000 1.131 151 R CA 1.614 57.540 56.100 -0.290 0.000 0.960 151 R CB -0.494 29.652 30.300 -0.257 0.000 0.856 151 R HN 0.363 nan 8.270 nan 0.000 0.436 152 H N -0.056 118.910 119.070 -0.174 0.000 2.421 152 H HA 0.036 4.592 4.556 0.000 0.000 0.298 152 H C 1.270 176.522 175.328 -0.127 0.000 1.087 152 H CA 2.035 58.012 56.048 -0.118 0.000 1.330 152 H CB -0.114 29.599 29.762 -0.082 0.000 1.388 152 H HN 0.284 nan 8.280 nan 0.000 0.526 153 N N -0.845 117.715 118.700 -0.233 0.000 2.467 153 N HA 0.003 4.743 4.740 0.000 0.000 0.184 153 N C 0.800 176.073 175.510 -0.395 0.000 1.106 153 N CA 0.956 53.833 53.050 -0.289 0.000 0.892 153 N CB 0.650 38.994 38.487 -0.238 0.000 0.969 153 N HN 0.642 nan 8.380 nan 0.000 0.454 154 G N 0.111 108.642 108.800 -0.447 0.000 2.192 154 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 154 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 154 G C 0.042 174.594 174.900 -0.580 0.000 0.999 154 G CA -0.237 44.640 45.100 -0.371 0.000 0.659 154 G HN 0.117 nan 8.290 nan 0.000 0.503 155 V N 1.467 120.842 119.914 -0.898 0.000 2.599 155 V HA 0.188 4.308 4.120 0.000 0.000 0.300 155 V C 0.988 176.890 176.094 -0.321 0.000 1.034 155 V CA 0.545 62.458 62.300 -0.645 0.000 1.115 155 V CB 1.168 32.639 31.823 -0.587 0.000 0.934 155 V HN 0.412 nan 8.190 nan 0.000 0.485 156 E N 3.181 123.288 120.200 -0.156 0.000 2.261 156 E HA 0.180 4.530 4.350 0.000 0.000 0.308 156 E C -0.115 176.411 176.600 -0.124 0.000 1.400 156 E CA -0.286 56.051 56.400 -0.106 0.000 1.542 156 E CB 0.437 30.123 29.700 -0.024 0.000 1.369 156 E HN 0.676 nan 8.360 nan 0.000 0.493 157 V N -1.533 118.240 119.914 -0.235 0.000 2.686 157 V HA 0.793 4.913 4.120 0.000 0.000 0.295 157 V C 0.637 176.653 176.094 -0.130 0.000 1.057 157 V CA -0.557 61.595 62.300 -0.247 0.000 1.012 157 V CB 1.562 33.055 31.823 -0.550 0.000 1.006 157 V HN 0.271 nan 8.190 nan 0.000 0.477 158 G N 1.826 110.673 108.800 0.079 0.000 2.798 158 G HA2 0.491 4.451 3.960 0.000 0.000 0.286 158 G HA3 0.491 4.451 3.960 0.000 0.000 0.286 158 G C 0.001 175.090 174.900 0.316 0.000 1.389 158 G CA -0.407 44.813 45.100 0.201 0.000 0.894 158 G HN 0.835 nan 8.290 nan 0.000 0.488 159 K N -0.151 120.362 120.400 0.188 0.000 2.152 159 K HA -0.080 4.241 4.320 0.000 0.000 0.206 159 K C 2.507 179.206 176.600 0.165 0.000 1.048 159 K CA 1.930 58.288 56.287 0.118 0.000 0.933 159 K CB -0.210 32.313 32.500 0.039 0.000 0.721 159 K HN 0.213 nan 8.250 nan 0.000 0.447 160 K N 0.861 121.342 120.400 0.135 0.000 2.147 160 K HA -0.087 4.233 4.320 0.000 0.000 0.205 160 K C 1.557 178.233 176.600 0.126 0.000 1.049 160 K CA 1.673 58.028 56.287 0.113 0.000 0.936 160 K CB -0.709 31.843 32.500 0.088 0.000 0.722 160 K HN 0.504 nan 8.250 nan 0.000 0.446 161 D N -0.796 119.706 120.400 0.169 0.000 2.178 161 D HA -0.118 4.522 4.640 0.000 0.000 0.202 161 D C 1.746 178.176 176.300 0.217 0.000 0.974 161 D CA 1.140 55.242 54.000 0.169 0.000 0.841 161 D CB -0.238 40.655 40.800 0.155 0.000 0.953 161 D HN 0.444 nan 8.370 nan 0.000 0.478 162 Y N 1.492 121.873 120.300 0.135 0.000 2.184 162 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 162 Y C 2.199 178.119 175.900 0.033 0.000 1.129 162 Y CA 1.132 59.267 58.100 0.057 0.000 1.144 162 Y CB -0.336 38.030 38.460 -0.156 0.000 0.995 162 Y HN -0.160 nan 8.280 nan 0.000 0.513 163 L N -0.240 120.994 121.223 0.018 0.000 2.131 163 L HA 0.129 4.469 4.340 0.000 0.000 0.206 163 L C 1.557 178.387 176.870 -0.066 0.000 1.087 163 L CA 0.640 55.429 54.840 -0.086 0.000 0.767 163 L CB -1.150 40.921 42.059 0.020 0.000 0.917 163 L HN 0.534 nan 8.230 nan 0.000 0.441 164 G N -0.461 108.333 108.800 -0.009 0.000 2.693 164 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 164 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 164 G C -0.024 174.869 174.900 -0.012 0.000 1.354 164 G CA -0.416 44.681 45.100 -0.004 0.000 0.873 164 G HN 0.532 nan 8.290 nan 0.000 0.562 168 Y N 1.142 121.443 120.300 0.002 0.000 2.597 168 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 168 Y C 1.365 177.265 175.900 0.001 0.000 1.216 168 Y CA 0.565 58.666 58.100 0.001 0.000 1.463 168 Y CB 0.870 39.332 38.460 0.003 0.000 1.303 168 Y HN 0.052 nan 8.280 nan 0.000 0.576 169 K N 1.629 122.130 120.400 0.169 0.000 2.328 169 K HA 0.932 5.252 4.320 0.000 0.000 0.246 169 K C -1.098 175.546 176.600 0.073 0.000 0.955 169 K CA -0.984 55.359 56.287 0.092 0.000 0.817 169 K CB 2.288 34.821 32.500 0.056 0.000 1.208 169 K HN 0.716 nan 8.250 nan 0.000 0.432 170 A N 1.693 124.541 122.820 0.046 0.000 2.601 170 A HA 0.611 4.931 4.320 0.000 0.000 0.291 170 A C -2.768 174.827 177.584 0.019 0.000 1.075 170 A CA -1.206 50.847 52.037 0.027 0.000 0.671 170 A CB 0.262 19.272 19.000 0.017 0.000 1.277 170 A HN 0.556 nan 8.150 nan 0.000 0.417 171 P HA 0.443 nan 4.420 nan 0.000 0.269 171 P C -0.621 176.683 177.300 0.008 0.000 1.215 171 P CA -0.298 62.808 63.100 0.009 0.000 0.780 171 P CB 0.245 31.948 31.700 0.005 0.000 0.898 172 I N 1.103 121.678 120.570 0.008 0.000 2.395 172 I HA 0.270 4.440 4.170 0.000 0.000 0.289 172 I C 0.994 177.113 176.117 0.004 0.000 1.023 172 I CA -0.283 61.021 61.300 0.007 0.000 1.350 172 I CB 0.132 38.136 38.000 0.007 0.000 1.409 172 I HN 0.250 nan 8.210 nan 0.000 0.507 173 L N 0.000 121.225 121.223 0.003 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 54.841 54.840 0.002 0.000 0.813 173 L CB 0.000 42.059 42.059 0.000 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502