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 1sz9_1_B DATA FIRST_RESID 2 DATA SEQUENCE DHDTEVIVKD FNSILEELTF NSRPIITTLT KLAEENISCA QYFVDAIESR DATA SEQUENCE IEKCMPKQKL YAFYALDSIC KNVGSPYTIY FSRNLFNLYK RTYLLVDNTT DATA SEQUENCE RTKLINMFKL WLNPNDTGLP LFEGSALEKI EQFLIKASAA ALE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.241 176.300 -0.099 0.000 2.045 2 D CA 0.000 53.872 54.000 -0.213 0.000 0.868 2 D CB 0.000 40.815 40.800 0.025 0.000 0.688 3 H N 1.044 120.098 119.070 -0.027 0.000 2.343 3 H HA 0.117 4.672 4.556 -0.002 0.000 0.322 3 H C 0.263 175.579 175.328 -0.020 0.000 1.194 3 H CA 0.485 56.525 56.048 -0.013 0.000 1.780 3 H CB -0.705 29.049 29.762 -0.014 0.000 1.521 3 H HN 0.434 nan 8.280 nan 0.000 0.638 4 D N 0.874 121.337 120.400 0.105 0.000 2.414 4 D HA -0.034 4.605 4.640 -0.002 0.000 0.242 4 D C 0.327 176.631 176.300 0.007 0.000 1.129 4 D CA 0.034 54.059 54.000 0.042 0.000 0.885 4 D CB 0.347 41.162 40.800 0.025 0.000 1.198 4 D HN 0.169 nan 8.370 nan 0.000 0.437 5 T N 2.076 116.637 114.554 0.013 0.000 2.461 5 T HA -0.189 4.160 4.350 -0.002 0.000 0.206 5 T C -0.148 174.549 174.700 -0.006 0.000 1.254 5 T CA 0.097 62.202 62.100 0.008 0.000 3.925 5 T CB -0.807 68.068 68.868 0.011 0.000 0.561 5 T HN 0.347 nan 8.240 nan 0.000 0.200 6 E N 4.453 124.641 120.200 -0.019 0.000 1.979 6 E HA 0.137 4.486 4.350 -0.002 0.000 0.285 6 E C 1.454 178.055 176.600 0.002 0.000 1.188 6 E CA -0.176 56.200 56.400 -0.040 0.000 1.214 6 E CB 0.531 30.162 29.700 -0.115 0.000 1.210 6 E HN 0.488 nan 8.360 nan 0.000 0.477 7 V N 1.461 121.387 119.914 0.020 0.000 2.626 7 V HA -0.228 3.891 4.120 -0.002 0.000 0.252 7 V C 2.105 178.240 176.094 0.068 0.000 1.067 7 V CA 1.024 63.349 62.300 0.041 0.000 1.081 7 V CB -0.422 31.422 31.823 0.036 0.000 0.686 7 V HN 0.548 nan 8.190 nan 0.000 0.468 8 I N -0.331 120.279 120.570 0.068 0.000 2.118 8 I HA -0.259 3.910 4.170 -0.002 0.000 0.241 8 I C 2.417 178.662 176.117 0.213 0.000 1.070 8 I CA 1.528 62.904 61.300 0.127 0.000 1.327 8 I CB -0.504 37.562 38.000 0.111 0.000 1.034 8 I HN 0.155 nan 8.210 nan 0.000 0.405 9 V N 0.945 120.952 119.914 0.154 0.000 2.220 9 V HA -0.332 3.787 4.120 -0.002 0.000 0.246 9 V C 2.418 178.672 176.094 0.267 0.000 1.049 9 V CA 2.047 64.485 62.300 0.230 0.000 1.003 9 V CB -0.737 31.138 31.823 0.087 0.000 0.634 9 V HN 0.381 nan 8.190 nan 0.000 0.444 10 K N -0.377 120.123 120.400 0.167 0.000 2.160 10 K HA -0.246 4.072 4.320 -0.002 0.000 0.206 10 K C 1.837 178.521 176.600 0.139 0.000 1.047 10 K CA 1.850 58.221 56.287 0.141 0.000 0.930 10 K CB -0.342 32.213 32.500 0.092 0.000 0.720 10 K HN 0.474 nan 8.250 nan 0.000 0.450 11 D N 0.155 120.641 120.400 0.144 0.000 2.117 11 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 11 D C 1.493 177.865 176.300 0.119 0.000 0.987 11 D CA 0.779 54.845 54.000 0.111 0.000 0.829 11 D CB -0.147 40.717 40.800 0.106 0.000 0.961 11 D HN 0.056 nan 8.370 nan 0.000 0.460 12 F N 1.393 121.369 119.950 0.043 0.000 2.126 12 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 12 F C 2.004 177.815 175.800 0.019 0.000 1.096 12 F CA 1.210 59.206 58.000 -0.007 0.000 1.255 12 F CB -0.115 38.912 39.000 0.045 0.000 0.997 12 F HN -0.066 nan 8.300 nan 0.000 0.479 13 N N -0.248 118.571 118.700 0.198 0.000 2.142 13 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 13 N C 2.030 177.543 175.510 0.005 0.000 1.023 13 N CA 1.489 54.600 53.050 0.102 0.000 0.852 13 N CB -0.529 38.046 38.487 0.146 0.000 0.998 13 N HN 0.237 nan 8.380 nan 0.000 0.424 14 S N 1.633 117.339 115.700 0.011 0.000 2.353 14 S HA -0.036 4.433 4.470 -0.002 0.000 0.222 14 S C 2.169 176.734 174.600 -0.058 0.000 1.035 14 S CA 0.791 58.984 58.200 -0.011 0.000 1.025 14 S CB -0.272 62.931 63.200 0.004 0.000 0.902 14 S HN 0.266 nan 8.310 nan 0.000 0.440 15 I N 1.052 121.559 120.570 -0.105 0.000 2.208 15 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 15 I C 2.288 178.288 176.117 -0.195 0.000 1.097 15 I CA 0.888 62.093 61.300 -0.158 0.000 1.363 15 I CB -0.394 37.469 38.000 -0.227 0.000 1.051 15 I HN 0.216 nan 8.210 nan 0.000 0.413 16 L N 0.756 121.830 121.223 -0.247 0.000 2.191 16 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 16 L C 2.431 179.237 176.870 -0.106 0.000 1.103 16 L CA 1.802 56.512 54.840 -0.217 0.000 0.769 16 L CB -0.693 41.235 42.059 -0.220 0.000 0.908 16 L HN 0.185 nan 8.230 nan 0.000 0.438 17 E N -0.412 119.746 120.200 -0.070 0.000 2.152 17 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 17 E C 1.677 178.260 176.600 -0.029 0.000 0.983 17 E CA 0.624 57.006 56.400 -0.031 0.000 0.818 17 E CB -0.030 29.663 29.700 -0.012 0.000 0.758 17 E HN 0.557 nan 8.360 nan 0.000 0.467 18 E N 0.456 120.627 120.200 -0.049 0.000 2.511 18 E HA 0.011 4.360 4.350 -0.002 0.000 0.196 18 E C 0.590 177.144 176.600 -0.077 0.000 1.066 18 E CA -0.027 56.352 56.400 -0.036 0.000 0.871 18 E CB 0.002 29.679 29.700 -0.037 0.000 0.863 18 E HN 0.217 nan 8.360 nan 0.000 0.520 19 L N 1.790 122.950 121.223 -0.104 0.000 2.376 19 L HA 0.032 4.371 4.340 -0.002 0.000 0.250 19 L C 0.852 177.680 176.870 -0.071 0.000 1.335 19 L CA 0.089 54.836 54.840 -0.156 0.000 1.214 19 L CB -0.048 41.950 42.059 -0.101 0.000 1.395 19 L HN -0.029 nan 8.230 nan 0.000 0.424 20 T N 1.154 115.673 114.554 -0.058 0.000 3.044 20 T HA 0.097 4.446 4.350 -0.002 0.000 0.255 20 T C 0.106 174.810 174.700 0.006 0.000 1.073 20 T CA 0.477 62.629 62.100 0.087 0.000 1.125 20 T CB 0.063 69.042 68.868 0.185 0.000 0.908 20 T HN 0.421 nan 8.240 nan 0.000 0.480 21 F N -0.353 119.298 119.950 -0.498 0.000 2.790 21 F HA 0.644 5.171 4.527 -0.001 0.000 0.337 21 F C -0.406 174.687 175.800 -1.179 0.000 1.163 21 F CA -2.263 55.108 58.000 -1.048 0.000 0.997 21 F CB 0.217 38.940 39.000 -0.461 0.000 1.437 21 F HN -0.344 nan 8.300 nan 0.000 0.512 22 N N 0.899 119.048 118.700 -0.919 0.000 3.027 22 N HA 0.049 4.788 4.740 -0.002 0.000 0.309 22 N C -0.676 174.629 175.510 -0.343 0.000 1.222 22 N CA 0.193 53.076 53.050 -0.279 0.000 1.187 22 N CB -0.475 38.127 38.487 0.192 0.000 1.458 22 N HN 0.765 nan 8.380 nan 0.000 0.535 23 S N 2.053 117.243 115.700 -0.850 0.000 2.416 23 S HA 0.105 4.574 4.470 -0.002 0.000 0.302 23 S C 1.429 175.854 174.600 -0.292 0.000 1.120 23 S CA -0.680 57.046 58.200 -0.789 0.000 1.067 23 S CB 0.190 62.697 63.200 -1.155 0.000 1.057 23 S HN 0.520 nan 8.310 nan 0.000 0.518 24 R N 5.526 125.951 120.500 -0.126 0.000 2.096 24 R HA -0.003 4.336 4.340 -0.002 0.000 0.235 24 R C -1.347 174.912 176.300 -0.069 0.000 1.127 24 R CA 1.549 57.607 56.100 -0.070 0.000 0.968 24 R CB -1.687 28.596 30.300 -0.028 0.000 0.861 24 R HN 0.480 nan 8.270 nan 0.000 0.440 25 P HA -0.056 nan 4.420 nan 0.000 0.215 25 P C 1.545 178.796 177.300 -0.083 0.000 1.157 25 P CA 1.171 64.240 63.100 -0.051 0.000 0.863 25 P CB -0.074 31.613 31.700 -0.022 0.000 0.787 26 I N -1.039 119.452 120.570 -0.132 0.000 2.179 26 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 26 I C 2.254 178.281 176.117 -0.151 0.000 1.088 26 I CA 1.548 62.753 61.300 -0.160 0.000 1.357 26 I CB -0.605 37.260 38.000 -0.225 0.000 1.051 26 I HN -0.122 nan 8.210 nan 0.000 0.409 27 I N 0.386 120.877 120.570 -0.132 0.000 2.335 27 I HA -0.285 3.884 4.170 -0.002 0.000 0.251 27 I C 2.422 178.501 176.117 -0.062 0.000 1.129 27 I CA 1.507 62.756 61.300 -0.085 0.000 1.402 27 I CB -0.543 37.433 38.000 -0.039 0.000 1.069 27 I HN 0.279 nan 8.210 nan 0.000 0.424 28 T N -0.375 114.145 114.554 -0.057 0.000 2.857 28 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 28 T C 1.906 176.584 174.700 -0.038 0.000 1.048 28 T CA 1.708 63.787 62.100 -0.035 0.000 1.139 28 T CB -0.216 68.636 68.868 -0.026 0.000 0.874 28 T HN 0.346 nan 8.240 nan 0.000 0.455 29 T N 2.531 117.049 114.554 -0.060 0.000 2.777 29 T HA 0.086 4.435 4.350 -0.002 0.000 0.266 29 T C 1.957 176.613 174.700 -0.073 0.000 1.040 29 T CA 0.797 62.860 62.100 -0.061 0.000 1.141 29 T CB -0.383 68.437 68.868 -0.080 0.000 0.868 29 T HN 0.254 nan 8.240 nan 0.000 0.444 30 L N 0.734 121.877 121.223 -0.134 0.000 2.141 30 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 30 L C 2.819 179.703 176.870 0.024 0.000 1.094 30 L CA 1.092 55.839 54.840 -0.154 0.000 0.763 30 L CB -0.946 40.907 42.059 -0.343 0.000 0.908 30 L HN 0.303 nan 8.230 nan 0.000 0.437 31 T N -1.000 113.547 114.554 -0.012 0.000 2.812 31 T HA -0.092 4.257 4.350 -0.002 0.000 0.264 31 T C 1.966 176.675 174.700 0.014 0.000 1.042 31 T CA 0.717 62.816 62.100 -0.002 0.000 1.140 31 T CB 0.022 68.891 68.868 0.001 0.000 0.870 31 T HN 0.115 nan 8.240 nan 0.000 0.445 32 K N 1.349 121.758 120.400 0.015 0.000 2.057 32 K HA 0.079 4.398 4.320 -0.002 0.000 0.207 32 K C 2.260 178.890 176.600 0.050 0.000 1.049 32 K CA 0.931 57.237 56.287 0.032 0.000 0.931 32 K CB -0.786 31.726 32.500 0.021 0.000 0.714 32 K HN 0.360 nan 8.250 nan 0.000 0.440 33 L N 0.442 121.684 121.223 0.031 0.000 2.083 33 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 33 L C 2.528 179.427 176.870 0.048 0.000 1.083 33 L CA 1.142 55.998 54.840 0.026 0.000 0.752 33 L CB -0.598 41.453 42.059 -0.012 0.000 0.899 33 L HN 0.092 nan 8.230 nan 0.000 0.433 34 A N -0.338 122.472 122.820 -0.017 0.000 1.933 34 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 34 A C 2.294 180.100 177.584 0.371 0.000 1.175 34 A CA 1.838 53.978 52.037 0.171 0.000 0.628 34 A CB -0.379 18.532 19.000 -0.148 0.000 0.814 34 A HN 0.473 nan 8.150 nan 0.000 0.444 35 E N -0.385 119.944 120.200 0.215 0.000 2.122 35 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 35 E C 1.667 178.374 176.600 0.178 0.000 0.977 35 E CA 0.775 57.300 56.400 0.209 0.000 0.820 35 E CB -0.042 29.736 29.700 0.129 0.000 0.770 35 E HN 0.714 nan 8.360 nan 0.000 0.462 36 E N -0.011 120.282 120.200 0.156 0.000 2.482 36 E HA -0.020 4.329 4.350 -0.002 0.000 0.196 36 E C 0.002 176.688 176.600 0.144 0.000 1.047 36 E CA 0.221 56.696 56.400 0.126 0.000 0.869 36 E CB 0.251 30.010 29.700 0.099 0.000 0.836 36 E HN 0.139 nan 8.360 nan 0.000 0.520 37 N N 0.342 119.179 118.700 0.228 0.000 2.622 37 N HA 0.153 4.891 4.740 -0.002 0.000 0.304 37 N C 0.551 176.131 175.510 0.118 0.000 1.844 37 N CA 0.022 53.180 53.050 0.181 0.000 0.886 37 N CB 0.595 39.248 38.487 0.276 0.000 1.366 37 N HN 0.077 nan 8.380 nan 0.000 0.491 38 I N 0.732 121.369 120.570 0.113 0.000 2.399 38 I HA -0.311 3.858 4.170 -0.002 0.000 0.254 38 I C 2.216 178.279 176.117 -0.089 0.000 1.146 38 I CA 1.353 62.672 61.300 0.032 0.000 1.412 38 I CB -0.093 37.912 38.000 0.008 0.000 1.076 38 I HN 0.209 nan 8.210 nan 0.000 0.432 39 S N -0.605 115.035 115.700 -0.100 0.000 2.474 39 S HA -0.139 4.330 4.470 -0.002 0.000 0.235 39 S C 1.585 176.039 174.600 -0.243 0.000 0.997 39 S CA 0.754 58.872 58.200 -0.137 0.000 0.949 39 S CB -0.717 62.410 63.200 -0.121 0.000 0.766 39 S HN 0.508 nan 8.310 nan 0.000 0.517 40 C N 1.559 120.613 119.300 -0.410 0.000 2.780 40 C HA 0.706 5.165 4.460 -0.002 0.000 0.287 40 C C 2.682 177.245 174.990 -0.713 0.000 1.288 40 C CA -0.694 57.896 59.018 -0.713 0.000 1.713 40 C CB -1.580 25.471 27.740 -1.148 0.000 1.955 40 C HN 0.705 nan 8.230 nan 0.000 0.613 41 A N 1.540 124.133 122.820 -0.379 0.000 1.894 41 A HA -0.348 3.971 4.320 -0.002 0.000 0.220 41 A C 2.072 179.577 177.584 -0.131 0.000 1.237 41 A CA 2.154 54.080 52.037 -0.184 0.000 0.660 41 A CB -0.724 18.115 19.000 -0.268 0.000 0.835 41 A HN 0.682 nan 8.150 nan 0.000 0.461 42 Q N -2.067 117.590 119.800 -0.240 0.000 2.181 42 Q HA -0.220 4.119 4.340 -0.002 0.000 0.205 42 Q C 1.951 177.772 176.000 -0.298 0.000 0.980 42 Q CA 1.907 57.467 55.803 -0.405 0.000 0.862 42 Q CB -0.313 28.105 28.738 -0.533 0.000 0.905 42 Q HN 0.860 nan 8.270 nan 0.000 0.429 43 Y N -1.006 119.073 120.300 -0.368 0.000 2.133 43 Y HA -0.211 4.338 4.550 -0.002 0.000 0.287 43 Y C 1.937 177.766 175.900 -0.119 0.000 1.134 43 Y CA 0.967 58.898 58.100 -0.281 0.000 1.133 43 Y CB -0.470 37.753 38.460 -0.396 0.000 0.987 43 Y HN 0.100 nan 8.280 nan 0.000 0.502 44 F N -0.899 119.001 119.950 -0.082 0.000 2.126 44 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 44 F C 2.452 178.288 175.800 0.060 0.000 1.096 44 F CA 0.519 58.339 58.000 -0.300 0.000 1.255 44 F CB -1.596 37.040 39.000 -0.608 0.000 0.997 44 F HN -0.160 nan 8.300 nan 0.000 0.479 45 V N 0.398 120.403 119.914 0.153 0.000 2.287 45 V HA -0.295 3.823 4.120 -0.002 0.000 0.248 45 V C 2.164 178.304 176.094 0.076 0.000 1.053 45 V CA 2.182 64.426 62.300 -0.093 0.000 1.027 45 V CB -0.569 30.979 31.823 -0.459 0.000 0.646 45 V HN 0.267 nan 8.190 nan 0.000 0.447 46 D N 0.142 120.551 120.400 0.014 0.000 2.117 46 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 46 D C 2.221 178.593 176.300 0.119 0.000 0.987 46 D CA 1.624 55.637 54.000 0.021 0.000 0.829 46 D CB -0.175 40.583 40.800 -0.071 0.000 0.961 46 D HN 0.470 nan 8.370 nan 0.000 0.460 47 A N 1.309 124.261 122.820 0.220 0.000 1.845 47 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 47 A C 2.413 180.140 177.584 0.239 0.000 1.195 47 A CA 1.047 53.251 52.037 0.279 0.000 0.616 47 A CB -0.875 18.434 19.000 0.515 0.000 0.832 47 A HN 0.147 nan 8.150 nan 0.000 0.443 48 I N -0.277 120.492 120.570 0.332 0.000 2.163 48 I HA -0.302 3.866 4.170 -0.002 0.000 0.243 48 I C 2.608 178.797 176.117 0.119 0.000 1.085 48 I CA 1.833 63.274 61.300 0.235 0.000 1.347 48 I CB -0.559 37.660 38.000 0.366 0.000 1.044 48 I HN 0.463 nan 8.210 nan 0.000 0.408 49 E N 0.633 120.942 120.200 0.183 0.000 2.058 49 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 49 E C 2.309 178.921 176.600 0.020 0.000 0.997 49 E CA 1.950 58.398 56.400 0.081 0.000 0.801 49 E CB -0.249 29.525 29.700 0.124 0.000 0.746 49 E HN 0.578 nan 8.360 nan 0.000 0.450 50 S N 1.515 117.241 115.700 0.044 0.000 2.370 50 S HA -0.267 4.201 4.470 -0.002 0.000 0.226 50 S C 2.088 176.693 174.600 0.009 0.000 1.033 50 S CA 1.460 59.674 58.200 0.024 0.000 1.011 50 S CB -0.326 62.895 63.200 0.035 0.000 0.852 50 S HN 0.181 nan 8.310 nan 0.000 0.457 51 R N 1.596 122.106 120.500 0.017 0.000 2.094 51 R HA -0.023 4.316 4.340 -0.002 0.000 0.239 51 R C 2.234 178.511 176.300 -0.037 0.000 1.137 51 R CA 2.094 58.192 56.100 -0.003 0.000 0.943 51 R CB -0.967 29.332 30.300 -0.001 0.000 0.850 51 R HN 0.548 nan 8.270 nan 0.000 0.433 52 I N 0.717 121.235 120.570 -0.086 0.000 2.248 52 I HA -0.287 3.881 4.170 -0.002 0.000 0.248 52 I C 2.133 178.208 176.117 -0.070 0.000 1.107 52 I CA 1.857 63.074 61.300 -0.140 0.000 1.373 52 I CB -0.387 37.422 38.000 -0.319 0.000 1.055 52 I HN 0.424 nan 8.210 nan 0.000 0.418 53 E N 0.655 120.827 120.200 -0.046 0.000 2.076 53 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 53 E C 2.065 178.656 176.600 -0.015 0.000 0.979 53 E CA 0.837 57.222 56.400 -0.024 0.000 0.807 53 E CB 0.071 29.762 29.700 -0.015 0.000 0.761 53 E HN 0.491 nan 8.360 nan 0.000 0.454 54 K N 0.955 121.349 120.400 -0.010 0.000 1.986 54 K HA -0.041 4.278 4.320 -0.002 0.000 0.215 54 K C 1.586 178.184 176.600 -0.003 0.000 1.033 54 K CA 0.703 56.988 56.287 -0.003 0.000 0.962 54 K CB -0.955 31.548 32.500 0.004 0.000 0.755 54 K HN 0.252 nan 8.250 nan 0.000 0.444 55 C N 2.112 121.412 119.300 -0.001 0.000 2.696 55 C HA -0.132 4.327 4.460 -0.002 0.000 0.388 55 C C 0.933 175.923 174.990 0.001 0.000 1.286 55 C CA -0.854 58.167 59.018 0.005 0.000 1.674 55 C CB -0.889 26.857 27.740 0.010 0.000 2.596 55 C HN 0.323 nan 8.230 nan 0.000 0.613 56 M N 3.929 123.535 119.600 0.010 0.000 2.252 56 M HA 0.139 4.618 4.480 -0.002 0.000 0.329 56 M C -1.123 175.171 176.300 -0.009 0.000 1.101 56 M CA -0.583 54.719 55.300 0.004 0.000 1.117 56 M CB -0.028 32.581 32.600 0.016 0.000 1.563 56 M HN 0.517 nan 8.290 nan 0.000 0.445 57 P HA -0.125 nan 4.420 nan 0.000 0.229 57 P C 0.088 177.347 177.300 -0.068 0.000 1.150 57 P CA 1.233 64.305 63.100 -0.046 0.000 0.765 57 P CB 0.076 31.749 31.700 -0.045 0.000 0.783 58 K N -1.014 119.362 120.400 -0.039 0.000 2.358 58 K HA 0.132 4.451 4.320 -0.002 0.000 0.197 58 K C 1.230 177.818 176.600 -0.020 0.000 1.025 58 K CA 0.343 56.606 56.287 -0.040 0.000 1.104 58 K CB 0.366 32.872 32.500 0.010 0.000 0.855 58 K HN 0.270 nan 8.250 nan 0.000 0.531 59 Q N -0.402 119.394 119.800 -0.007 0.000 2.185 59 Q HA 0.155 4.494 4.340 -0.002 0.000 0.234 59 Q C 0.983 176.954 176.000 -0.049 0.000 0.819 59 Q CA -0.181 55.684 55.803 0.103 0.000 0.961 59 Q CB 0.614 29.459 28.738 0.178 0.000 1.140 59 Q HN 0.076 nan 8.270 nan 0.000 0.492 60 K N 0.955 121.286 120.400 -0.114 0.000 2.097 60 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 60 K C 1.907 178.429 176.600 -0.131 0.000 1.049 60 K CA 1.038 57.272 56.287 -0.087 0.000 0.933 60 K CB -0.090 32.387 32.500 -0.037 0.000 0.717 60 K HN 0.079 nan 8.250 nan 0.000 0.442 61 L N 0.820 121.813 121.223 -0.384 0.000 2.043 61 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 61 L C 1.985 178.409 176.870 -0.743 0.000 1.075 61 L CA 1.781 56.247 54.840 -0.623 0.000 0.752 61 L CB -0.577 40.946 42.059 -0.892 0.000 0.891 61 L HN 0.116 nan 8.230 nan 0.000 0.432 62 Y N -0.281 119.858 120.300 -0.268 0.000 2.224 62 Y HA -0.069 4.480 4.550 -0.002 0.000 0.289 62 Y C 2.572 178.437 175.900 -0.059 0.000 1.146 62 Y CA 0.858 58.877 58.100 -0.136 0.000 1.182 62 Y CB -1.507 36.920 38.460 -0.054 0.000 0.983 62 Y HN 0.290 nan 8.280 nan 0.000 0.524 63 A N -0.411 122.423 122.820 0.023 0.000 1.930 63 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 63 A C 1.970 179.520 177.584 -0.058 0.000 1.175 63 A CA 1.266 53.282 52.037 -0.037 0.000 0.627 63 A CB -1.193 17.740 19.000 -0.112 0.000 0.815 63 A HN 0.376 nan 8.150 nan 0.000 0.443 64 F N -1.353 118.547 119.950 -0.084 0.000 2.234 64 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 64 F C 2.088 177.964 175.800 0.127 0.000 1.087 64 F CA 1.153 59.142 58.000 -0.017 0.000 1.340 64 F CB -0.425 38.526 39.000 -0.081 0.000 1.031 64 F HN 0.295 nan 8.300 nan 0.000 0.500 65 Y N -0.477 119.967 120.300 0.240 0.000 2.293 65 Y HA -0.099 4.449 4.550 -0.002 0.000 0.291 65 Y C 2.415 178.387 175.900 0.120 0.000 1.137 65 Y CA 0.374 58.581 58.100 0.178 0.000 1.202 65 Y CB -1.470 37.079 38.460 0.148 0.000 0.990 65 Y HN 0.026 nan 8.280 nan 0.000 0.537 66 A N -0.024 122.930 122.820 0.224 0.000 1.873 66 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 66 A C 2.364 179.988 177.584 0.067 0.000 1.186 66 A CA 1.344 53.442 52.037 0.101 0.000 0.616 66 A CB -1.105 17.914 19.000 0.032 0.000 0.823 66 A HN 0.467 nan 8.150 nan 0.000 0.442 67 L N -0.305 120.913 121.223 -0.008 0.000 2.012 67 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 67 L C 2.241 179.111 176.870 0.000 0.000 1.073 67 L CA 2.651 57.338 54.840 -0.254 0.000 0.748 67 L CB -0.401 41.367 42.059 -0.484 0.000 0.891 67 L HN 0.531 nan 8.230 nan 0.000 0.431 68 D N -1.232 119.323 120.400 0.260 0.000 2.117 68 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 68 D C 2.295 178.742 176.300 0.245 0.000 0.987 68 D CA 1.434 55.678 54.000 0.407 0.000 0.829 68 D CB 0.057 41.192 40.800 0.560 0.000 0.961 68 D HN 0.346 nan 8.370 nan 0.000 0.460 69 S N -1.041 114.764 115.700 0.174 0.000 2.355 69 S HA -0.094 4.375 4.470 -0.002 0.000 0.222 69 S C 2.089 176.731 174.600 0.070 0.000 1.031 69 S CA 0.928 59.191 58.200 0.104 0.000 0.993 69 S CB -0.410 62.833 63.200 0.071 0.000 0.859 69 S HN 0.336 nan 8.310 nan 0.000 0.453 70 I N 0.909 121.508 120.570 0.048 0.000 2.226 70 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 70 I C 2.437 178.578 176.117 0.040 0.000 1.100 70 I CA 1.039 62.328 61.300 -0.018 0.000 1.374 70 I CB -0.435 37.505 38.000 -0.100 0.000 1.057 70 I HN 0.418 nan 8.210 nan 0.000 0.413 71 C N 0.478 119.842 119.300 0.108 0.000 2.450 71 C HA -0.094 4.365 4.460 -0.002 0.000 0.279 71 C C 2.680 177.683 174.990 0.020 0.000 1.335 71 C CA 0.703 59.779 59.018 0.096 0.000 1.749 71 C CB -0.905 26.864 27.740 0.049 0.000 1.963 71 C HN 0.419 nan 8.230 nan 0.000 0.501 72 K N 0.524 120.957 120.400 0.054 0.000 2.137 72 K HA 0.021 4.340 4.320 -0.002 0.000 0.202 72 K C 1.558 178.182 176.600 0.040 0.000 1.052 72 K CA 0.789 57.103 56.287 0.044 0.000 0.961 72 K CB -0.073 32.477 32.500 0.084 0.000 0.741 72 K HN 0.459 nan 8.250 nan 0.000 0.452 73 N N 0.085 118.815 118.700 0.050 0.000 2.405 73 N HA -0.033 4.706 4.740 -0.002 0.000 0.175 73 N C 1.530 177.076 175.510 0.060 0.000 1.051 73 N CA 0.764 53.842 53.050 0.046 0.000 0.899 73 N CB 0.681 39.192 38.487 0.039 0.000 1.000 73 N HN -0.042 nan 8.380 nan 0.000 0.451 74 V N -0.568 119.398 119.914 0.085 0.000 3.048 74 V HA 0.313 4.432 4.120 -0.002 0.000 0.241 74 V C 1.452 177.637 176.094 0.151 0.000 1.129 74 V CA 0.773 63.158 62.300 0.142 0.000 1.128 74 V CB -0.182 31.776 31.823 0.224 0.000 0.849 74 V HN 0.390 nan 8.190 nan 0.000 0.475 75 G N 1.359 110.242 108.800 0.139 0.000 2.509 75 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.259 75 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.259 75 G C 0.258 175.213 174.900 0.092 0.000 1.169 75 G CA 0.092 45.236 45.100 0.073 0.000 0.953 75 G HN 1.209 nan 8.290 nan 0.000 0.563 76 S N 1.922 117.613 115.700 -0.016 0.000 2.568 76 S HA 0.474 4.943 4.470 -0.002 0.000 0.282 76 S C -0.554 173.946 174.600 -0.168 0.000 1.338 76 S CA 0.318 58.447 58.200 -0.118 0.000 1.045 76 S CB 1.760 64.880 63.200 -0.132 0.000 0.873 76 S HN 0.885 nan 8.310 nan 0.000 0.516 77 P HA 0.067 nan 4.420 nan 0.000 0.249 77 P C 0.515 177.414 177.300 -0.669 0.000 1.229 77 P CA 0.273 62.972 63.100 -0.668 0.000 0.788 77 P CB -0.119 31.008 31.700 -0.956 0.000 1.072 78 Y N 1.990 122.201 120.300 -0.148 0.000 2.114 78 Y HA -0.222 4.327 4.550 -0.002 0.000 0.282 78 Y C 2.852 178.850 175.900 0.163 0.000 1.165 78 Y CA 2.351 60.490 58.100 0.066 0.000 1.148 78 Y CB -2.031 36.580 38.460 0.253 0.000 0.972 78 Y HN 0.091 nan 8.280 nan 0.000 0.504 79 T N -1.784 112.871 114.554 0.168 0.000 2.803 79 T HA -0.205 4.144 4.350 -0.002 0.000 0.269 79 T C 1.900 176.664 174.700 0.106 0.000 1.052 79 T CA 1.667 63.767 62.100 -0.000 0.000 1.136 79 T CB -0.674 68.043 68.868 -0.251 0.000 0.864 79 T HN 0.367 nan 8.240 nan 0.000 0.467 80 I N -0.761 119.797 120.570 -0.020 0.000 2.400 80 I HA -0.005 4.164 4.170 -0.002 0.000 0.248 80 I C 2.337 178.529 176.117 0.125 0.000 1.109 80 I CA 0.864 62.163 61.300 -0.002 0.000 1.425 80 I CB -0.213 37.698 38.000 -0.149 0.000 1.094 80 I HN 0.113 nan 8.210 nan 0.000 0.425 81 Y N 0.270 120.585 120.300 0.025 0.000 2.181 81 Y HA -0.205 4.344 4.550 -0.002 0.000 0.288 81 Y C 2.309 178.208 175.900 -0.002 0.000 1.146 81 Y CA 1.048 59.112 58.100 -0.060 0.000 1.164 81 Y CB -1.135 37.196 38.460 -0.215 0.000 0.982 81 Y HN 0.065 nan 8.280 nan 0.000 0.515 82 F N -0.315 119.841 119.950 0.342 0.000 2.365 82 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 82 F C 2.401 178.275 175.800 0.124 0.000 1.090 82 F CA 1.009 59.151 58.000 0.237 0.000 1.408 82 F CB -0.785 38.398 39.000 0.305 0.000 1.060 82 F HN -0.114 nan 8.300 nan 0.000 0.534 83 S N -0.233 115.693 115.700 0.377 0.000 2.382 83 S HA -0.229 4.240 4.470 -0.002 0.000 0.228 83 S C 2.173 176.865 174.600 0.153 0.000 1.027 83 S CA 1.061 59.398 58.200 0.228 0.000 0.991 83 S CB -0.369 62.987 63.200 0.260 0.000 0.823 83 S HN 0.357 nan 8.310 nan 0.000 0.469 84 R N 1.636 122.231 120.500 0.158 0.000 2.097 84 R HA -0.126 4.213 4.340 -0.002 0.000 0.236 84 R C 1.221 177.591 176.300 0.117 0.000 1.135 84 R CA 2.136 58.307 56.100 0.118 0.000 0.934 84 R CB -0.391 29.965 30.300 0.093 0.000 0.846 84 R HN 0.467 nan 8.270 nan 0.000 0.431 85 N N 0.113 118.888 118.700 0.125 0.000 2.280 85 N HA -0.016 4.723 4.740 -0.002 0.000 0.192 85 N C 1.249 176.836 175.510 0.128 0.000 1.109 85 N CA -0.302 52.819 53.050 0.118 0.000 0.855 85 N CB 0.251 38.798 38.487 0.099 0.000 0.974 85 N HN 0.074 nan 8.380 nan 0.000 0.482 86 L N 0.881 122.175 121.223 0.118 0.000 1.963 86 L HA -0.223 4.116 4.340 -0.002 0.000 0.220 86 L C 1.904 178.873 176.870 0.165 0.000 1.076 86 L CA 1.796 56.685 54.840 0.082 0.000 0.772 86 L CB -0.825 41.144 42.059 -0.150 0.000 0.892 86 L HN 0.168 nan 8.230 nan 0.000 0.435 87 F N 0.299 120.276 119.950 0.045 0.000 2.091 87 F HA -0.308 4.218 4.527 -0.001 0.000 0.299 87 F C 2.245 178.068 175.800 0.037 0.000 1.103 87 F CA 2.294 60.310 58.000 0.027 0.000 1.228 87 F CB -0.640 38.354 39.000 -0.010 0.000 0.984 87 F HN 0.274 nan 8.300 nan 0.000 0.477 88 N N 0.047 118.641 118.700 -0.178 0.000 2.084 88 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 88 N C 1.661 177.057 175.510 -0.189 0.000 1.030 88 N CA 1.445 54.334 53.050 -0.268 0.000 0.849 88 N CB -0.407 38.071 38.487 -0.014 0.000 1.012 88 N HN 0.211 nan 8.380 nan 0.000 0.423 89 L N -0.523 120.696 121.223 -0.007 0.000 2.093 89 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 89 L C 1.837 178.850 176.870 0.239 0.000 1.085 89 L CA 1.336 56.232 54.840 0.093 0.000 0.755 89 L CB -0.994 41.130 42.059 0.109 0.000 0.904 89 L HN 0.282 nan 8.230 nan 0.000 0.435 90 Y N 0.543 120.905 120.300 0.103 0.000 2.133 90 Y HA -0.273 4.276 4.550 -0.001 0.000 0.287 90 Y C 2.755 178.513 175.900 -0.236 0.000 1.134 90 Y CA 2.146 60.245 58.100 -0.002 0.000 1.133 90 Y CB -0.108 38.330 38.460 -0.035 0.000 0.987 90 Y HN 0.099 nan 8.280 nan 0.000 0.502 91 K N 0.270 120.460 120.400 -0.351 0.000 2.032 91 K HA -0.280 4.039 4.320 -0.002 0.000 0.209 91 K C 2.495 178.833 176.600 -0.437 0.000 1.048 91 K CA 1.884 57.677 56.287 -0.823 0.000 0.927 91 K CB -0.345 31.331 32.500 -1.374 0.000 0.712 91 K HN 0.257 nan 8.250 nan 0.000 0.441 92 R N -0.138 120.185 120.500 -0.294 0.000 2.091 92 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 92 R C 1.951 178.208 176.300 -0.072 0.000 1.136 92 R CA 2.138 58.151 56.100 -0.145 0.000 0.959 92 R CB -0.339 29.901 30.300 -0.100 0.000 0.856 92 R HN 0.289 nan 8.270 nan 0.000 0.437 93 T N -0.021 114.501 114.554 -0.052 0.000 2.737 93 T HA -0.188 4.161 4.350 -0.002 0.000 0.265 93 T C 1.372 176.015 174.700 -0.096 0.000 1.038 93 T CA 1.496 63.572 62.100 -0.040 0.000 1.144 93 T CB -0.544 68.368 68.868 0.073 0.000 0.866 93 T HN 0.346 nan 8.240 nan 0.000 0.434 94 Y N 1.969 122.095 120.300 -0.290 0.000 2.081 94 Y HA -0.146 4.403 4.550 -0.001 0.000 0.280 94 Y C 1.971 177.832 175.900 -0.064 0.000 1.163 94 Y CA 1.280 59.248 58.100 -0.220 0.000 1.135 94 Y CB -0.614 37.764 38.460 -0.136 0.000 0.970 94 Y HN 0.125 nan 8.280 nan 0.000 0.498 95 L N -0.207 121.175 121.223 0.264 0.000 2.450 95 L HA -0.170 4.169 4.340 -0.002 0.000 0.224 95 L C 1.223 178.118 176.870 0.042 0.000 1.149 95 L CA 0.804 55.764 54.840 0.200 0.000 0.816 95 L CB -0.330 41.825 42.059 0.160 0.000 0.932 95 L HN 0.316 nan 8.230 nan 0.000 0.449 96 L N -0.619 120.590 121.223 -0.022 0.000 3.069 96 L HA 0.221 4.560 4.340 -0.002 0.000 0.271 96 L C -0.018 176.798 176.870 -0.090 0.000 1.201 96 L CA -0.340 54.471 54.840 -0.048 0.000 1.015 96 L CB 0.752 42.789 42.059 -0.036 0.000 1.371 96 L HN -0.007 nan 8.230 nan 0.000 0.574 97 V N -4.051 115.772 119.914 -0.151 0.000 2.960 97 V HA 0.558 4.677 4.120 -0.002 0.000 0.315 97 V C -0.529 175.442 176.094 -0.206 0.000 1.087 97 V CA -1.144 61.046 62.300 -0.183 0.000 0.982 97 V CB 1.773 33.453 31.823 -0.239 0.000 1.039 97 V HN 0.270 nan 8.190 nan 0.000 0.437 98 D N 1.378 121.677 120.400 -0.169 0.000 2.352 98 D HA 0.051 4.690 4.640 -0.002 0.000 0.238 98 D C 0.746 176.925 176.300 -0.203 0.000 1.286 98 D CA -0.028 53.882 54.000 -0.150 0.000 0.923 98 D CB 0.239 40.976 40.800 -0.104 0.000 1.146 98 D HN 0.475 nan 8.370 nan 0.000 0.471 99 N N -0.434 118.170 118.700 -0.161 0.000 2.331 99 N HA -0.099 4.640 4.740 -0.002 0.000 0.180 99 N C 1.477 176.901 175.510 -0.143 0.000 1.019 99 N CA 0.941 53.890 53.050 -0.168 0.000 0.881 99 N CB -0.201 38.222 38.487 -0.107 0.000 0.972 99 N HN 0.512 nan 8.380 nan 0.000 0.435 100 T N 0.444 114.932 114.554 -0.110 0.000 2.777 100 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 100 T C 1.943 176.577 174.700 -0.109 0.000 1.040 100 T CA 1.266 63.317 62.100 -0.082 0.000 1.141 100 T CB -0.347 68.490 68.868 -0.052 0.000 0.868 100 T HN 0.253 nan 8.240 nan 0.000 0.444 101 T N 1.860 116.323 114.554 -0.152 0.000 2.788 101 T HA -0.047 4.302 4.350 -0.002 0.000 0.268 101 T C 2.130 176.673 174.700 -0.261 0.000 1.044 101 T CA 0.904 62.885 62.100 -0.200 0.000 1.139 101 T CB -0.134 68.591 68.868 -0.238 0.000 0.867 101 T HN 0.339 nan 8.240 nan 0.000 0.454 102 R N 0.521 120.821 120.500 -0.332 0.000 2.081 102 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 102 R C 2.756 178.954 176.300 -0.170 0.000 1.131 102 R CA 1.567 57.401 56.100 -0.445 0.000 0.960 102 R CB -0.635 29.261 30.300 -0.674 0.000 0.856 102 R HN 0.270 nan 8.270 nan 0.000 0.436 103 T N 1.024 115.511 114.554 -0.112 0.000 2.759 103 T HA -0.138 4.210 4.350 -0.002 0.000 0.269 103 T C 1.553 176.240 174.700 -0.022 0.000 1.042 103 T CA 1.352 63.431 62.100 -0.035 0.000 1.140 103 T CB -0.019 68.831 68.868 -0.030 0.000 0.864 103 T HN 0.292 nan 8.240 nan 0.000 0.455 104 K N 0.575 120.946 120.400 -0.050 0.000 2.097 104 K HA 0.106 4.425 4.320 -0.002 0.000 0.205 104 K C 2.204 178.773 176.600 -0.053 0.000 1.050 104 K CA 0.846 57.122 56.287 -0.018 0.000 0.938 104 K CB -0.234 32.270 32.500 0.008 0.000 0.718 104 K HN 0.292 nan 8.250 nan 0.000 0.442 105 L N 0.751 121.896 121.223 -0.131 0.000 2.141 105 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 105 L C 2.265 179.150 176.870 0.025 0.000 1.094 105 L CA 0.950 55.677 54.840 -0.188 0.000 0.763 105 L CB -0.299 41.532 42.059 -0.380 0.000 0.908 105 L HN 0.159 nan 8.230 nan 0.000 0.437 106 I N -0.031 120.598 120.570 0.099 0.000 2.252 106 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 106 I C 2.284 178.472 176.117 0.117 0.000 1.102 106 I CA 1.401 62.808 61.300 0.179 0.000 1.385 106 I CB -0.306 37.788 38.000 0.156 0.000 1.064 106 I HN 0.328 nan 8.210 nan 0.000 0.414 107 N N 1.131 119.854 118.700 0.037 0.000 2.223 107 N HA -0.233 4.506 4.740 -0.002 0.000 0.185 107 N C 1.932 177.402 175.510 -0.067 0.000 1.016 107 N CA 1.352 54.404 53.050 0.003 0.000 0.863 107 N CB -0.128 38.360 38.487 0.003 0.000 0.983 107 N HN 0.242 nan 8.380 nan 0.000 0.429 108 M N -1.150 118.366 119.600 -0.139 0.000 2.132 108 M HA -0.062 4.417 4.480 -0.002 0.000 0.263 108 M C 1.657 177.505 176.300 -0.753 0.000 1.065 108 M CA 1.254 56.338 55.300 -0.360 0.000 1.122 108 M CB -0.215 32.172 32.600 -0.354 0.000 1.365 108 M HN 0.257 nan 8.290 nan 0.000 0.411 109 F N 1.019 120.555 119.950 -0.691 0.000 2.171 109 F HA -0.160 4.366 4.527 -0.002 0.000 0.300 109 F C 2.011 177.729 175.800 -0.137 0.000 1.090 109 F CA 1.685 59.362 58.000 -0.538 0.000 1.293 109 F CB -0.306 38.528 39.000 -0.277 0.000 1.013 109 F HN 0.044 nan 8.300 nan 0.000 0.486 110 K N 0.170 120.457 120.400 -0.188 0.000 2.097 110 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 110 K C 1.701 178.216 176.600 -0.140 0.000 1.049 110 K CA 1.332 57.518 56.287 -0.168 0.000 0.933 110 K CB -0.427 32.060 32.500 -0.022 0.000 0.717 110 K HN 0.277 nan 8.250 nan 0.000 0.442 111 L N -0.548 120.613 121.223 -0.102 0.000 2.395 111 L HA -0.027 4.312 4.340 -0.002 0.000 0.218 111 L C 1.430 178.393 176.870 0.156 0.000 1.130 111 L CA 0.900 55.746 54.840 0.010 0.000 0.826 111 L CB -0.524 41.550 42.059 0.025 0.000 0.941 111 L HN 0.299 nan 8.230 nan 0.000 0.451 112 W N -0.767 120.503 121.300 -0.052 0.000 2.453 112 W HA 0.058 4.717 4.660 -0.002 0.000 0.289 112 W C 2.219 178.675 176.519 -0.104 0.000 1.215 112 W CA 0.314 57.663 57.345 0.006 0.000 1.297 112 W CB -0.763 28.764 29.460 0.111 0.000 1.113 112 W HN 0.075 nan 8.180 nan 0.000 0.551 113 L N -0.105 121.086 121.223 -0.053 0.000 2.072 113 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 113 L C 0.672 177.518 176.870 -0.041 0.000 1.079 113 L CA 1.303 56.069 54.840 -0.124 0.000 0.752 113 L CB -0.524 41.358 42.059 -0.294 0.000 0.906 113 L HN -0.130 nan 8.230 nan 0.000 0.436 114 N N -0.177 118.504 118.700 -0.032 0.000 2.844 114 N HA 0.240 4.979 4.740 -0.002 0.000 0.268 114 N C -2.707 172.811 175.510 0.012 0.000 1.574 114 N CA -1.865 51.180 53.050 -0.009 0.000 0.838 114 N CB 0.908 39.385 38.487 -0.016 0.000 1.177 114 N HN -0.154 nan 8.380 nan 0.000 0.495 115 P HA 0.199 nan 4.420 nan 0.000 0.271 115 P C -0.298 177.015 177.300 0.022 0.000 1.216 115 P CA -0.042 63.082 63.100 0.040 0.000 0.776 115 P CB 0.419 32.144 31.700 0.041 0.000 0.881 116 N N 2.296 121.010 118.700 0.023 0.000 2.677 116 N HA -0.289 4.450 4.740 -0.002 0.000 0.249 116 N C 0.062 175.578 175.510 0.009 0.000 1.073 116 N CA 1.398 54.457 53.050 0.015 0.000 0.737 116 N CB -1.151 37.343 38.487 0.013 0.000 0.999 116 N HN 0.681 nan 8.380 nan 0.000 0.543 117 D N -1.869 118.536 120.400 0.008 0.000 3.017 117 D HA -0.135 4.503 4.640 -0.002 0.000 0.220 117 D C -1.043 175.260 176.300 0.004 0.000 1.141 117 D CA 1.268 55.271 54.000 0.005 0.000 0.848 117 D CB -1.249 39.554 40.800 0.005 0.000 1.102 117 D HN 0.359 nan 8.370 nan 0.000 0.427 118 T N -0.212 114.344 114.554 0.004 0.000 2.772 118 T HA 0.524 4.873 4.350 -0.002 0.000 0.288 118 T C 1.182 175.883 174.700 0.000 0.000 0.994 118 T CA 0.107 62.208 62.100 0.001 0.000 0.951 118 T CB 1.534 70.401 68.868 -0.001 0.000 0.933 118 T HN 0.143 nan 8.240 nan 0.000 0.447 119 G N 3.492 112.291 108.800 -0.000 0.000 3.318 119 G HA2 0.153 4.112 3.960 -0.002 0.000 0.230 119 G HA3 0.153 4.112 3.960 -0.002 0.000 0.230 119 G C 0.248 175.148 174.900 -0.001 0.000 1.317 119 G CA -0.025 45.074 45.100 -0.000 0.000 1.197 119 G HN 0.515 nan 8.290 nan 0.000 0.514 120 L N 1.919 123.140 121.223 -0.003 0.000 2.337 120 L HA 0.401 4.740 4.340 -0.002 0.000 0.269 120 L C -2.133 174.732 176.870 -0.009 0.000 1.018 120 L CA -2.163 52.673 54.840 -0.007 0.000 0.876 120 L CB 1.312 43.363 42.059 -0.013 0.000 1.236 120 L HN -0.046 nan 8.230 nan 0.000 0.436 121 P HA -0.106 nan 4.420 nan 0.000 0.266 121 P C 1.135 178.414 177.300 -0.034 0.000 1.180 121 P CA 0.048 63.159 63.100 0.018 0.000 0.765 121 P CB 1.235 32.964 31.700 0.049 0.000 0.806 122 L N 0.673 121.853 121.223 -0.071 0.000 2.217 122 L HA -0.034 4.304 4.340 -0.002 0.000 0.211 122 L C 0.634 177.094 176.870 -0.683 0.000 1.107 122 L CA 1.412 56.020 54.840 -0.386 0.000 0.783 122 L CB -0.046 41.687 42.059 -0.543 0.000 0.919 122 L HN 0.282 nan 8.230 nan 0.000 0.442 123 F N -1.291 118.605 119.950 -0.091 0.000 2.740 123 F HA 0.294 4.820 4.527 -0.002 0.000 0.357 123 F C 0.479 176.268 175.800 -0.018 0.000 1.141 123 F CA -1.134 56.822 58.000 -0.072 0.000 1.044 123 F CB 0.488 39.407 39.000 -0.135 0.000 1.430 123 F HN -0.318 nan 8.300 nan 0.000 0.518 124 E N 0.409 120.745 120.200 0.228 0.000 2.480 124 E HA 0.082 4.431 4.350 -0.002 0.000 0.258 124 E C 1.045 177.721 176.600 0.127 0.000 0.984 124 E CA 0.356 56.836 56.400 0.132 0.000 0.930 124 E CB 0.666 30.436 29.700 0.116 0.000 0.936 124 E HN 0.842 nan 8.360 nan 0.000 0.466 125 G N 2.836 111.690 108.800 0.089 0.000 2.485 125 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.221 125 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.221 125 G C 1.593 176.539 174.900 0.076 0.000 1.115 125 G CA 1.134 46.284 45.100 0.083 0.000 0.751 125 G HN 0.595 nan 8.290 nan 0.000 0.567 126 S N 1.324 117.058 115.700 0.058 0.000 2.348 126 S HA 0.072 4.541 4.470 -0.002 0.000 0.221 126 S C 2.638 177.254 174.600 0.027 0.000 1.033 126 S CA 1.647 59.865 58.200 0.029 0.000 1.010 126 S CB -0.674 62.537 63.200 0.019 0.000 0.891 126 S HN 0.651 nan 8.310 nan 0.000 0.442 127 A N 1.809 124.670 122.820 0.069 0.000 1.933 127 A HA 0.190 4.509 4.320 -0.002 0.000 0.218 127 A C 2.373 180.048 177.584 0.152 0.000 1.175 127 A CA 1.325 53.421 52.037 0.098 0.000 0.628 127 A CB -0.801 18.270 19.000 0.119 0.000 0.814 127 A HN 0.563 nan 8.150 nan 0.000 0.444 128 L N -0.935 120.403 121.223 0.192 0.000 2.109 128 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 128 L C 2.542 179.587 176.870 0.291 0.000 1.086 128 L CA 1.373 56.413 54.840 0.333 0.000 0.760 128 L CB -0.631 41.611 42.059 0.306 0.000 0.910 128 L HN 0.474 nan 8.230 nan 0.000 0.437 129 E N 0.426 120.717 120.200 0.151 0.000 2.077 129 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 129 E C 2.156 178.767 176.600 0.019 0.000 0.989 129 E CA 1.127 57.581 56.400 0.090 0.000 0.800 129 E CB 0.034 29.755 29.700 0.034 0.000 0.746 129 E HN 0.404 nan 8.360 nan 0.000 0.452 130 K N 0.367 120.717 120.400 -0.082 0.000 2.147 130 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 130 K C 2.096 178.685 176.600 -0.018 0.000 1.049 130 K CA 0.812 56.914 56.287 -0.309 0.000 0.936 130 K CB -0.014 31.949 32.500 -0.895 0.000 0.722 130 K HN 0.158 nan 8.250 nan 0.000 0.446 131 I N 0.696 121.363 120.570 0.162 0.000 2.286 131 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 131 I C 2.522 178.534 176.117 -0.175 0.000 1.104 131 I CA 1.103 62.452 61.300 0.082 0.000 1.397 131 I CB -0.103 37.735 38.000 -0.271 0.000 1.072 131 I HN 0.235 nan 8.210 nan 0.000 0.417 132 E N 0.581 120.694 120.200 -0.144 0.000 2.077 132 E HA -0.300 4.049 4.350 -0.002 0.000 0.193 132 E C 2.183 178.754 176.600 -0.049 0.000 0.989 132 E CA 1.176 57.506 56.400 -0.117 0.000 0.800 132 E CB 0.098 29.898 29.700 0.166 0.000 0.746 132 E HN 0.235 nan 8.360 nan 0.000 0.452 133 Q N -0.118 119.691 119.800 0.013 0.000 2.096 133 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 133 Q C 1.809 177.836 176.000 0.045 0.000 0.982 133 Q CA 1.683 57.498 55.803 0.019 0.000 0.850 133 Q CB -0.528 28.214 28.738 0.008 0.000 0.901 133 Q HN 0.450 nan 8.270 nan 0.000 0.422 134 F N -0.436 119.498 119.950 -0.025 0.000 2.234 134 F HA -0.073 4.452 4.527 -0.002 0.000 0.299 134 F C 1.442 177.154 175.800 -0.145 0.000 1.087 134 F CA 1.011 58.999 58.000 -0.021 0.000 1.340 134 F CB -0.124 38.931 39.000 0.091 0.000 1.031 134 F HN 0.063 nan 8.300 nan 0.000 0.500 135 L N -0.109 120.858 121.223 -0.427 0.000 2.109 135 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 135 L C 2.506 179.164 176.870 -0.353 0.000 1.086 135 L CA 1.092 55.603 54.840 -0.550 0.000 0.760 135 L CB -0.621 41.216 42.059 -0.370 0.000 0.910 135 L HN 0.164 nan 8.230 nan 0.000 0.437 136 I N -0.179 120.266 120.570 -0.208 0.000 2.286 136 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 136 I C 2.260 178.291 176.117 -0.142 0.000 1.115 136 I CA 1.105 62.330 61.300 -0.126 0.000 1.392 136 I CB -0.221 37.740 38.000 -0.064 0.000 1.065 136 I HN 0.198 nan 8.210 nan 0.000 0.418 137 K N 0.775 121.069 120.400 -0.177 0.000 2.432 137 K HA 0.082 4.401 4.320 -0.002 0.000 0.196 137 K C 1.319 177.794 176.600 -0.208 0.000 1.038 137 K CA 0.745 56.943 56.287 -0.147 0.000 0.986 137 K CB -0.011 32.435 32.500 -0.090 0.000 0.782 137 K HN 0.261 nan 8.250 nan 0.000 0.485 138 A N 0.577 123.189 122.820 -0.347 0.000 2.545 138 A HA 0.196 4.515 4.320 -0.002 0.000 0.277 138 A C 0.202 177.680 177.584 -0.177 0.000 1.301 138 A CA -0.196 51.650 52.037 -0.319 0.000 0.935 138 A CB 0.010 18.637 19.000 -0.622 0.000 1.093 138 A HN 0.111 nan 8.150 nan 0.000 0.519 139 S N -1.491 114.126 115.700 -0.138 0.000 3.581 139 S HA -0.251 4.218 4.470 -0.002 0.000 0.354 139 S C 0.948 175.511 174.600 -0.060 0.000 1.059 139 S CA 0.900 59.053 58.200 -0.078 0.000 1.060 139 S CB -1.718 61.454 63.200 -0.047 0.000 0.908 139 S HN 1.601 nan 8.310 nan 0.000 0.475 140 A N -1.192 121.572 122.820 -0.093 0.000 2.469 140 A HA 0.743 5.062 4.320 -0.002 0.000 0.245 140 A C 0.585 178.150 177.584 -0.031 0.000 1.221 140 A CA 0.708 52.719 52.037 -0.042 0.000 0.946 140 A CB 0.635 19.620 19.000 -0.026 0.000 1.049 140 A HN 1.421 nan 8.150 nan 0.000 0.529 141 A N -0.445 122.345 122.820 -0.049 0.000 2.475 141 A HA 0.764 5.083 4.320 -0.002 0.000 0.301 141 A C 0.306 177.888 177.584 -0.004 0.000 1.059 141 A CA -0.090 51.942 52.037 -0.008 0.000 0.710 141 A CB 0.533 19.524 19.000 -0.014 0.000 1.288 141 A HN 1.438 nan 8.150 nan 0.000 0.408 142 A N 0.128 122.959 122.820 0.018 0.000 2.552 142 A HA 0.409 4.728 4.320 -0.002 0.000 0.241 142 A C 1.008 178.596 177.584 0.007 0.000 1.103 142 A CA 1.188 53.233 52.037 0.014 0.000 0.789 142 A CB -0.209 18.805 19.000 0.023 0.000 1.050 142 A HN 2.417 nan 8.150 nan 0.000 0.515 143 L N -2.156 119.069 121.223 0.004 0.000 4.586 143 L HA -0.195 4.144 4.340 -0.002 0.000 0.401 143 L C 0.382 177.247 176.870 -0.008 0.000 0.854 143 L CA 1.913 56.754 54.840 0.001 0.000 1.918 143 L CB -2.388 39.672 42.059 0.003 0.000 1.631 143 L HN 1.164 nan 8.230 nan 0.000 0.579 144 E N 0.000 120.193 120.200 -0.011 0.000 2.725 144 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 144 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 144 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440