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 2vsm_1_B DATA FIRST_RESID 31 DATA SEQUENCE IVLEPIYWNS SNSKFLPGQG LVLYPQIGDK LDIIcPKVDX XXVGQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcAKPDQD IKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVGHH 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.113 176.117 -0.006 0.000 1.063 31 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 31 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 32 V N 5.643 125.551 119.914 -0.009 0.000 2.389 32 V HA 0.309 4.429 4.120 0.000 0.000 0.264 32 V C 0.609 176.696 176.094 -0.011 0.000 1.049 32 V CA -0.342 61.952 62.300 -0.011 0.000 0.932 32 V CB 0.858 32.672 31.823 -0.014 0.000 1.011 32 V HN 0.383 nan 8.190 nan 0.000 0.475 33 L N 3.421 124.639 121.223 -0.009 0.000 2.453 33 L HA 0.337 4.677 4.340 0.000 0.000 0.261 33 L C 0.922 177.782 176.870 -0.017 0.000 1.179 33 L CA -0.236 54.596 54.840 -0.014 0.000 0.813 33 L CB 0.465 42.518 42.059 -0.011 0.000 1.110 33 L HN 0.618 nan 8.230 nan 0.000 0.466 34 E N 2.189 122.379 120.200 -0.016 0.000 2.417 34 E HA 0.082 4.432 4.350 0.000 0.000 0.261 34 E C -2.186 174.395 176.600 -0.032 0.000 1.000 34 E CA -1.515 54.879 56.400 -0.010 0.000 0.919 34 E CB 0.688 30.386 29.700 -0.002 0.000 0.955 34 E HN 0.235 nan 8.360 nan 0.000 0.455 35 P HA 0.013 nan 4.420 nan 0.000 0.267 35 P C -0.701 176.487 177.300 -0.187 0.000 1.200 35 P CA 0.479 63.492 63.100 -0.145 0.000 0.772 35 P CB 0.407 31.980 31.700 -0.211 0.000 0.855 36 I N 3.033 123.476 120.570 -0.212 0.000 2.321 36 I HA 0.203 4.373 4.170 0.000 0.000 0.291 36 I C -0.213 175.775 176.117 -0.216 0.000 0.998 36 I CA -0.730 60.487 61.300 -0.138 0.000 1.227 36 I CB 0.516 38.502 38.000 -0.023 0.000 1.368 36 I HN 0.275 nan 8.210 nan 0.000 0.466 37 Y N 5.504 125.846 120.300 0.071 0.000 2.404 37 Y HA 0.074 4.624 4.550 -0.000 0.000 0.344 37 Y C 0.118 176.139 175.900 0.203 0.000 0.995 37 Y CA -0.187 57.989 58.100 0.127 0.000 1.201 37 Y CB 0.746 39.249 38.460 0.071 0.000 1.151 37 Y HN 0.568 nan 8.280 nan 0.000 0.517 38 W N 7.001 128.411 121.300 0.185 0.000 2.081 38 W HA 0.218 4.878 4.660 0.000 0.000 0.433 38 W C -0.986 175.554 176.519 0.035 0.000 0.876 38 W CA 0.003 57.418 57.345 0.116 0.000 1.631 38 W CB 0.091 29.537 29.460 -0.024 0.000 1.757 38 W HN 0.694 nan 8.180 nan 0.000 0.298 39 N N 0.592 119.275 118.700 -0.028 0.000 2.598 39 N HA 0.061 4.801 4.740 0.000 0.000 0.263 39 N C 0.449 175.940 175.510 -0.032 0.000 1.254 39 N CA -0.015 53.050 53.050 0.025 0.000 0.863 39 N CB 1.241 39.808 38.487 0.133 0.000 1.586 39 N HN -0.047 nan 8.380 nan 0.000 0.491 40 S N -0.222 115.478 115.700 -0.000 0.000 2.527 40 S HA -0.053 4.417 4.470 0.000 0.000 0.222 40 S C 1.442 176.049 174.600 0.011 0.000 0.985 40 S CA 0.966 59.138 58.200 -0.047 0.000 0.921 40 S CB -0.452 62.762 63.200 0.023 0.000 0.772 40 S HN 0.587 nan 8.310 nan 0.000 0.529 41 S N 1.451 117.173 115.700 0.037 0.000 2.522 41 S HA 0.060 4.530 4.470 0.000 0.000 0.227 41 S C 0.712 175.340 174.600 0.048 0.000 0.986 41 S CA -0.090 58.131 58.200 0.036 0.000 0.929 41 S CB -0.803 62.411 63.200 0.024 0.000 0.769 41 S HN 0.455 nan 8.310 nan 0.000 0.529 42 N N 2.357 121.111 118.700 0.090 0.000 2.406 42 N HA 0.204 4.944 4.740 0.000 0.000 0.265 42 N C 0.419 175.964 175.510 0.059 0.000 1.203 42 N CA 0.150 53.245 53.050 0.075 0.000 0.945 42 N CB 0.570 39.113 38.487 0.094 0.000 1.165 42 N HN 0.217 nan 8.380 nan 0.000 0.485 43 S N 3.261 118.963 115.700 0.002 0.000 2.469 43 S HA -0.051 4.419 4.470 0.000 0.000 0.238 43 S C 1.465 176.035 174.600 -0.050 0.000 0.998 43 S CA 0.767 58.963 58.200 -0.007 0.000 0.957 43 S CB 0.118 63.311 63.200 -0.013 0.000 0.764 43 S HN 0.609 nan 8.310 nan 0.000 0.514 44 K N 0.401 120.714 120.400 -0.146 0.000 2.283 44 K HA 0.003 4.323 4.320 0.000 0.000 0.202 44 K C -0.410 176.009 176.600 -0.303 0.000 1.048 44 K CA 0.532 56.674 56.287 -0.241 0.000 0.948 44 K CB -0.126 32.171 32.500 -0.337 0.000 0.742 44 K HN 0.323 nan 8.250 nan 0.000 0.458 45 F N 2.236 122.128 119.950 -0.097 0.000 2.541 45 F HA 0.115 4.642 4.527 -0.000 0.000 0.347 45 F C 0.465 176.221 175.800 -0.073 0.000 1.242 45 F CA -0.278 57.654 58.000 -0.114 0.000 1.123 45 F CB -0.341 38.543 39.000 -0.194 0.000 1.354 45 F HN -0.158 nan 8.300 nan 0.000 0.621 46 L N 5.982 127.255 121.223 0.084 0.000 2.416 46 L HA 0.100 4.440 4.340 0.000 0.000 0.272 46 L C -0.894 176.011 176.870 0.058 0.000 1.161 46 L CA -1.575 53.295 54.840 0.050 0.000 0.845 46 L CB 0.717 42.790 42.059 0.024 0.000 1.119 46 L HN 0.284 nan 8.230 nan 0.000 0.464 47 P HA -0.148 nan 4.420 nan 0.000 0.218 47 P C 1.196 178.514 177.300 0.029 0.000 1.148 47 P CA 1.428 64.546 63.100 0.030 0.000 0.822 47 P CB 0.258 31.970 31.700 0.020 0.000 0.784 48 G N 0.423 109.241 108.800 0.029 0.000 2.437 48 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 48 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 48 G C 1.461 176.384 174.900 0.038 0.000 1.174 48 G CA 0.482 45.599 45.100 0.028 0.000 0.811 48 G HN 0.463 nan 8.290 nan 0.000 0.537 49 Q N -0.306 119.521 119.800 0.044 0.000 2.217 49 Q HA 0.400 4.740 4.340 0.000 0.000 0.217 49 Q C 1.138 177.183 176.000 0.075 0.000 0.844 49 Q CA 0.565 56.400 55.803 0.052 0.000 0.957 49 Q CB 0.746 29.508 28.738 0.038 0.000 1.127 49 Q HN 0.502 nan 8.270 nan 0.000 0.503 50 G N 2.302 111.158 108.800 0.093 0.000 2.562 50 G HA2 -0.307 3.653 3.960 0.000 0.000 0.250 50 G HA3 -0.307 3.653 3.960 0.000 0.000 0.250 50 G C -0.814 174.156 174.900 0.117 0.000 1.269 50 G CA -0.089 45.108 45.100 0.162 0.000 0.919 50 G HN 0.416 nan 8.290 nan 0.000 0.574 51 L N 0.407 121.706 121.223 0.127 0.000 2.255 51 L HA 0.638 4.978 4.340 0.000 0.000 0.289 51 L C 0.036 176.886 176.870 -0.032 0.000 1.046 51 L CA -0.930 53.875 54.840 -0.058 0.000 0.816 51 L CB 0.956 42.835 42.059 -0.300 0.000 1.197 51 L HN 0.506 nan 8.230 nan 0.000 0.427 52 V N 6.118 125.997 119.914 -0.059 0.000 2.435 52 V HA 0.463 4.583 4.120 0.000 0.000 0.290 52 V C -0.205 175.805 176.094 -0.141 0.000 1.030 52 V CA -0.574 61.658 62.300 -0.115 0.000 0.881 52 V CB 1.629 33.393 31.823 -0.099 0.000 0.983 52 V HN 0.492 nan 8.190 nan 0.000 0.445 53 L N 4.651 125.718 121.223 -0.260 0.000 2.354 53 L HA 0.570 4.911 4.340 0.000 0.000 0.264 53 L C -0.990 175.605 176.870 -0.458 0.000 1.008 53 L CA -0.587 54.126 54.840 -0.212 0.000 0.819 53 L CB 2.023 43.986 42.059 -0.160 0.000 1.339 53 L HN 0.560 nan 8.230 nan 0.000 0.420 54 Y N 2.693 122.918 120.300 -0.125 0.000 2.638 54 Y HA 0.370 4.920 4.550 0.000 0.000 0.367 54 Y C -2.054 173.714 175.900 -0.220 0.000 1.001 54 Y CA -2.167 55.852 58.100 -0.135 0.000 1.133 54 Y CB 0.353 38.832 38.460 0.031 0.000 1.199 54 Y HN 0.382 nan 8.280 nan 0.000 0.642 55 P HA 0.084 nan 4.420 nan 0.000 0.275 55 P C -0.432 176.611 177.300 -0.428 0.000 1.228 55 P CA -0.199 62.561 63.100 -0.567 0.000 0.786 55 P CB 1.041 31.875 31.700 -1.442 0.000 0.927 56 Q N 1.447 121.070 119.800 -0.295 0.000 2.226 56 Q HA 0.378 4.718 4.340 0.000 0.000 0.256 56 Q C 0.305 176.238 176.000 -0.111 0.000 0.962 56 Q CA -1.033 54.681 55.803 -0.148 0.000 0.887 56 Q CB 0.884 29.574 28.738 -0.080 0.000 1.282 56 Q HN 0.381 nan 8.270 nan 0.000 0.449 57 I N 1.280 121.838 120.570 -0.020 0.000 2.752 57 I HA -0.035 4.135 4.170 0.000 0.000 0.289 57 I C 1.486 177.628 176.117 0.041 0.000 1.197 57 I CA 1.563 62.894 61.300 0.053 0.000 1.432 57 I CB -0.626 37.408 38.000 0.057 0.000 1.359 57 I HN 0.975 nan 8.210 nan 0.000 0.571 58 G N 5.109 113.954 108.800 0.074 0.000 2.217 58 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 58 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 58 G C 0.183 175.116 174.900 0.055 0.000 0.990 58 G CA -0.154 44.972 45.100 0.044 0.000 0.627 58 G HN 0.540 nan 8.290 nan 0.000 0.522 59 D N 0.923 121.378 120.400 0.092 0.000 2.360 59 D HA 0.597 5.237 4.640 0.000 0.000 0.242 59 D C 0.682 177.095 176.300 0.188 0.000 1.184 59 D CA 0.375 54.436 54.000 0.101 0.000 0.930 59 D CB 0.690 41.506 40.800 0.027 0.000 1.161 59 D HN 0.423 nan 8.370 nan 0.000 0.447 60 K N 0.077 120.533 120.400 0.093 0.000 2.375 60 K HA 0.674 4.994 4.320 0.000 0.000 0.249 60 K C -1.226 175.382 176.600 0.012 0.000 0.942 60 K CA -0.936 55.352 56.287 0.002 0.000 0.806 60 K CB 2.398 34.863 32.500 -0.058 0.000 1.227 60 K HN 0.156 nan 8.250 nan 0.000 0.430 61 L N 1.323 122.500 121.223 -0.078 0.000 2.493 61 L HA 0.451 4.791 4.340 0.000 0.000 0.265 61 L C -1.858 174.909 176.870 -0.172 0.000 0.954 61 L CA -0.360 54.442 54.840 -0.064 0.000 0.844 61 L CB 2.055 44.143 42.059 0.048 0.000 1.302 61 L HN 0.510 nan 8.230 nan 0.000 0.405 62 D N 5.117 125.436 120.400 -0.135 0.000 2.168 62 D HA 0.575 5.215 4.640 0.000 0.000 0.246 62 D C -0.534 175.696 176.300 -0.117 0.000 1.050 62 D CA 0.331 54.240 54.000 -0.151 0.000 0.857 62 D CB 2.165 42.887 40.800 -0.131 0.000 1.169 62 D HN 0.453 nan 8.370 nan 0.000 0.453 63 I N 2.398 122.936 120.570 -0.055 0.000 2.418 63 I HA 0.421 4.591 4.170 0.000 0.000 0.287 63 I C -0.307 175.827 176.117 0.028 0.000 1.008 63 I CA -0.632 60.686 61.300 0.030 0.000 1.104 63 I CB 1.457 39.558 38.000 0.169 0.000 1.264 63 I HN 0.077 nan 8.210 nan 0.000 0.438 64 I N 5.176 125.728 120.570 -0.031 0.000 2.498 64 I HA 0.332 4.502 4.170 0.000 0.000 0.290 64 I C -0.718 175.502 176.117 0.172 0.000 1.032 64 I CA -0.489 60.818 61.300 0.011 0.000 1.073 64 I CB 2.311 40.230 38.000 -0.136 0.000 1.251 64 I HN 0.534 nan 8.210 nan 0.000 0.426 65 c N 7.655 126.378 118.600 0.206 0.000 2.246 65 c HA 0.371 4.941 4.570 0.000 0.000 0.329 65 c C -2.058 172.202 174.090 0.283 0.000 1.221 65 c CA -1.297 55.191 56.329 0.265 0.000 1.697 65 c CB -0.057 42.588 42.510 0.225 0.000 2.312 65 c HN 0.407 nan 8.230 nan 0.000 0.509 66 P HA 0.157 nan 4.420 nan 0.000 0.276 66 P C -0.373 177.098 177.300 0.285 0.000 1.230 66 P CA -0.149 63.118 63.100 0.279 0.000 0.776 66 P CB 0.591 32.425 31.700 0.223 0.000 0.888 67 K N 2.040 122.581 120.400 0.234 0.000 2.336 67 K HA 0.175 4.495 4.320 0.000 0.000 0.262 67 K C -0.095 176.615 176.600 0.182 0.000 0.992 67 K CA -0.709 55.696 56.287 0.197 0.000 0.927 67 K CB 0.144 32.692 32.500 0.081 0.000 0.956 67 K HN 0.174 nan 8.250 nan 0.000 0.495 68 V N 1.728 121.738 119.914 0.159 0.000 2.686 68 V HA 0.090 4.210 4.120 0.000 0.000 0.295 68 V C -0.356 175.775 176.094 0.062 0.000 1.055 68 V CA 0.214 62.593 62.300 0.131 0.000 1.050 68 V CB 1.106 32.995 31.823 0.111 0.000 0.984 68 V HN 0.933 nan 8.190 nan 0.000 0.482 74 G N 0.463 109.281 108.800 0.029 0.000 2.730 74 G HA2 0.638 4.598 3.960 0.000 0.000 0.289 74 G HA3 0.638 4.598 3.960 0.000 0.000 0.289 74 G C -1.036 173.895 174.900 0.051 0.000 1.341 74 G CA -0.170 44.951 45.100 0.035 0.000 0.932 74 G HN 0.420 nan 8.290 nan 0.000 0.481 75 Q N -1.034 118.800 119.800 0.057 0.000 2.249 75 Q HA 0.425 4.765 4.340 0.000 0.000 0.226 75 Q C -0.873 175.185 176.000 0.096 0.000 0.983 75 Q CA -0.750 55.103 55.803 0.085 0.000 0.930 75 Q CB 1.215 30.007 28.738 0.091 0.000 1.193 75 Q HN 0.484 nan 8.270 nan 0.000 0.508 76 Y N 0.902 121.179 120.300 -0.038 0.000 2.610 76 Y HA 0.003 4.553 4.550 0.000 0.000 0.332 76 Y C -0.571 175.234 175.900 -0.159 0.000 1.201 76 Y CA 0.470 58.488 58.100 -0.136 0.000 1.465 76 Y CB 0.715 39.002 38.460 -0.287 0.000 1.283 76 Y HN 0.602 nan 8.280 nan 0.000 0.563 77 E N 5.960 125.737 120.200 -0.704 0.000 2.134 77 E HA 0.144 4.494 4.350 0.000 0.000 0.278 77 E C -1.533 174.486 176.600 -0.968 0.000 0.959 77 E CA -0.583 55.471 56.400 -0.577 0.000 0.783 77 E CB 0.845 30.433 29.700 -0.187 0.000 1.095 77 E HN 0.554 nan 8.360 nan 0.000 0.399 78 Y N 2.130 122.051 120.300 -0.632 0.000 2.316 78 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 78 Y C -0.491 175.024 175.900 -0.641 0.000 1.083 78 Y CA -0.213 57.649 58.100 -0.396 0.000 1.206 78 Y CB 0.644 39.034 38.460 -0.117 0.000 1.195 78 Y HN 0.436 nan 8.280 nan 0.000 0.497 79 Y N 0.888 121.265 120.300 0.129 0.000 2.513 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 79 Y C -0.640 175.249 175.900 -0.017 0.000 1.055 79 Y CA -1.676 56.466 58.100 0.069 0.000 1.020 79 Y CB 1.878 40.365 38.460 0.044 0.000 1.301 79 Y HN 0.352 nan 8.280 nan 0.000 0.453 80 K N 2.406 122.887 120.400 0.134 0.000 2.213 80 K HA 0.730 5.050 4.320 0.000 0.000 0.270 80 K C -1.296 175.194 176.600 -0.184 0.000 1.002 80 K CA -0.768 55.470 56.287 -0.081 0.000 0.868 80 K CB 1.865 34.349 32.500 -0.027 0.000 1.093 80 K HN 0.357 nan 8.250 nan 0.000 0.454 81 V N 4.005 123.624 119.914 -0.492 0.000 2.555 81 V HA 0.428 4.548 4.120 0.000 0.000 0.302 81 V C -1.118 174.627 176.094 -0.582 0.000 1.038 81 V CA -0.910 61.058 62.300 -0.553 0.000 0.887 81 V CB 0.884 32.140 31.823 -0.946 0.000 0.991 81 V HN 0.620 nan 8.190 nan 0.000 0.434 82 Y N 2.662 122.832 120.300 -0.217 0.000 2.512 82 Y HA 0.594 5.144 4.550 0.000 0.000 0.348 82 Y C 0.110 175.971 175.900 -0.065 0.000 0.990 82 Y CA -0.774 57.240 58.100 -0.142 0.000 1.033 82 Y CB 2.281 40.683 38.460 -0.097 0.000 1.259 82 Y HN 0.596 nan 8.280 nan 0.000 0.461 83 M N 4.905 124.577 119.600 0.121 0.000 2.146 83 M HA 0.604 5.084 4.480 0.000 0.000 0.357 83 M C -1.171 175.224 176.300 0.158 0.000 1.261 83 M CA -0.468 54.931 55.300 0.166 0.000 1.106 83 M CB 0.194 32.891 32.600 0.161 0.000 1.612 83 M HN 0.568 nan 8.290 nan 0.000 0.470 84 V N 1.566 121.594 119.914 0.190 0.000 3.158 84 V HA 0.731 4.851 4.120 0.000 0.000 0.311 84 V C -0.981 175.200 176.094 0.144 0.000 1.181 84 V CA -1.042 61.324 62.300 0.110 0.000 1.054 84 V CB 1.799 33.652 31.823 0.050 0.000 1.085 84 V HN 0.879 nan 8.190 nan 0.000 0.446 85 D N 0.023 120.438 120.400 0.025 0.000 2.383 85 D HA 0.220 4.860 4.640 0.000 0.000 0.248 85 D C 0.957 177.063 176.300 -0.323 0.000 1.170 85 D CA -0.133 53.848 54.000 -0.033 0.000 0.977 85 D CB 1.079 41.851 40.800 -0.046 0.000 1.120 85 D HN 0.794 nan 8.370 nan 0.000 0.481 86 K N -0.280 119.775 120.400 -0.575 0.000 2.044 86 K HA -0.240 4.080 4.320 0.000 0.000 0.210 86 K C 1.015 177.319 176.600 -0.494 0.000 1.049 86 K CA 1.786 57.468 56.287 -1.008 0.000 0.927 86 K CB -0.142 32.004 32.500 -0.589 0.000 0.713 86 K HN 0.395 nan 8.250 nan 0.000 0.443 87 D N 0.586 120.824 120.400 -0.269 0.000 2.123 87 D HA -0.173 4.468 4.640 0.000 0.000 0.196 87 D C 2.085 178.297 176.300 -0.146 0.000 0.992 87 D CA 1.265 55.166 54.000 -0.166 0.000 0.833 87 D CB -0.182 40.553 40.800 -0.109 0.000 0.954 87 D HN 0.410 nan 8.370 nan 0.000 0.455 88 Q N 0.271 119.984 119.800 -0.146 0.000 2.084 88 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 88 Q C 2.247 178.192 176.000 -0.092 0.000 0.978 88 Q CA 1.388 57.127 55.803 -0.107 0.000 0.844 88 Q CB -0.125 28.556 28.738 -0.095 0.000 0.898 88 Q HN 0.226 nan 8.270 nan 0.000 0.426 89 A N 1.543 124.283 122.820 -0.134 0.000 1.877 89 A HA -0.239 4.081 4.320 0.000 0.000 0.216 89 A C 1.632 179.184 177.584 -0.053 0.000 1.186 89 A CA 1.897 53.894 52.037 -0.067 0.000 0.620 89 A CB -0.526 18.407 19.000 -0.111 0.000 0.822 89 A HN 0.246 nan 8.150 nan 0.000 0.443 90 D N -0.567 119.769 120.400 -0.107 0.000 2.144 90 D HA -0.103 4.537 4.640 0.000 0.000 0.199 90 D C 1.996 178.272 176.300 -0.040 0.000 0.984 90 D CA 1.173 55.134 54.000 -0.064 0.000 0.834 90 D CB -0.248 40.502 40.800 -0.084 0.000 0.955 90 D HN 0.492 nan 8.370 nan 0.000 0.465 91 R N -0.738 119.732 120.500 -0.050 0.000 2.300 91 R HA 0.190 4.530 4.340 0.000 0.000 0.199 91 R C 0.376 176.660 176.300 -0.026 0.000 0.920 91 R CA -0.033 56.045 56.100 -0.037 0.000 1.046 91 R CB 0.076 30.348 30.300 -0.047 0.000 0.984 91 R HN -0.037 nan 8.270 nan 0.000 0.493 92 c N 2.545 121.134 118.600 -0.019 0.000 3.514 92 c HA -0.124 4.446 4.570 0.000 0.000 0.286 92 c C 0.556 174.634 174.090 -0.019 0.000 1.302 92 c CA 0.967 57.294 56.329 -0.003 0.000 2.239 92 c CB -2.728 39.789 42.510 0.012 0.000 1.429 92 c HN 0.630 nan 8.230 nan 0.000 0.565 93 T N -1.410 113.118 114.554 -0.043 0.000 2.893 93 T HA 0.799 5.149 4.350 0.000 0.000 0.293 93 T C -0.504 174.128 174.700 -0.114 0.000 1.027 93 T CA -0.736 61.323 62.100 -0.069 0.000 0.988 93 T CB 2.160 70.988 68.868 -0.067 0.000 1.043 93 T HN 0.968 nan 8.240 nan 0.000 0.461 94 I N -0.788 119.681 120.570 -0.167 0.000 2.693 94 I HA 0.739 4.909 4.170 0.000 0.000 0.303 94 I C -0.723 175.249 176.117 -0.243 0.000 1.025 94 I CA -1.348 59.777 61.300 -0.292 0.000 1.086 94 I CB 2.066 39.728 38.000 -0.562 0.000 1.268 94 I HN 0.529 nan 8.210 nan 0.000 0.440 95 K N 3.016 123.262 120.400 -0.256 0.000 2.156 95 K HA 0.333 4.653 4.320 0.000 0.000 0.250 95 K C 0.542 177.029 176.600 -0.189 0.000 0.955 95 K CA -0.871 55.307 56.287 -0.181 0.000 0.855 95 K CB 2.343 34.756 32.500 -0.145 0.000 1.101 95 K HN 0.667 nan 8.250 nan 0.000 0.434 96 K N 0.689 121.014 120.400 -0.126 0.000 2.160 96 K HA -0.237 4.083 4.320 0.000 0.000 0.206 96 K C 0.745 177.285 176.600 -0.099 0.000 1.047 96 K CA 1.818 58.048 56.287 -0.094 0.000 0.930 96 K CB -0.059 32.406 32.500 -0.059 0.000 0.720 96 K HN 0.451 nan 8.250 nan 0.000 0.450 97 E N 1.048 121.177 120.200 -0.119 0.000 2.338 97 E HA -0.048 4.302 4.350 0.000 0.000 0.197 97 E C -0.198 176.264 176.600 -0.230 0.000 1.007 97 E CA 0.532 56.843 56.400 -0.148 0.000 0.849 97 E CB -0.188 29.428 29.700 -0.139 0.000 0.774 97 E HN 0.441 nan 8.360 nan 0.000 0.506 98 N N 0.237 118.812 118.700 -0.208 0.000 2.525 98 N HA 0.165 4.905 4.740 0.000 0.000 0.271 98 N C -0.850 174.652 175.510 -0.014 0.000 1.194 98 N CA 0.206 53.144 53.050 -0.186 0.000 0.964 98 N CB 1.044 39.366 38.487 -0.275 0.000 1.126 98 N HN -0.159 nan 8.380 nan 0.000 0.452 99 T N 2.195 116.738 114.554 -0.017 0.000 2.807 99 T HA 0.387 4.737 4.350 0.000 0.000 0.279 99 T C -2.512 172.147 174.700 -0.069 0.000 0.993 99 T CA -1.271 60.829 62.100 0.000 0.000 0.970 99 T CB 1.674 70.473 68.868 -0.115 0.000 0.950 99 T HN 0.313 nan 8.240 nan 0.000 0.441 100 P HA 0.167 nan 4.420 nan 0.000 0.271 100 P C 0.657 177.649 177.300 -0.513 0.000 1.218 100 P CA -0.572 62.042 63.100 -0.811 0.000 0.780 100 P CB 0.501 31.751 31.700 -0.750 0.000 0.901 101 L N 0.583 121.448 121.223 -0.597 0.000 2.416 101 L HA 0.347 4.687 4.340 0.000 0.000 0.216 101 L C 0.335 176.796 176.870 -0.683 0.000 1.098 101 L CA 1.037 55.432 54.840 -0.742 0.000 0.840 101 L CB -0.821 40.694 42.059 -0.908 0.000 0.981 101 L HN 0.121 nan 8.230 nan 0.000 0.462 102 L N 0.600 121.513 121.223 -0.516 0.000 2.431 102 L HA 0.426 4.766 4.340 0.000 0.000 0.266 102 L C -0.745 175.956 176.870 -0.280 0.000 0.978 102 L CA -0.276 54.363 54.840 -0.334 0.000 0.822 102 L CB 2.166 44.048 42.059 -0.295 0.000 1.310 102 L HN 0.141 nan 8.230 nan 0.000 0.409 103 N N 2.082 120.694 118.700 -0.147 0.000 2.898 103 N HA 0.277 5.017 4.740 0.000 0.000 0.245 103 N C -1.167 174.366 175.510 0.038 0.000 1.185 103 N CA -0.567 52.444 53.050 -0.066 0.000 0.879 103 N CB 0.698 39.152 38.487 -0.055 0.000 1.157 103 N HN 0.550 nan 8.380 nan 0.000 0.503 104 c N 3.083 121.735 118.600 0.087 0.000 2.210 104 c HA 0.496 5.066 4.570 0.000 0.000 0.377 104 c C 1.100 175.380 174.090 0.316 0.000 1.037 104 c CA -0.385 56.061 56.329 0.196 0.000 1.405 104 c CB -1.302 41.319 42.510 0.185 0.000 1.802 104 c HN 0.738 nan 8.230 nan 0.000 0.495 105 A N 2.815 125.818 122.820 0.306 0.000 2.573 105 A HA 0.327 4.647 4.320 0.000 0.000 0.269 105 A C 0.105 177.766 177.584 0.127 0.000 0.901 105 A CA -0.300 51.962 52.037 0.375 0.000 1.066 105 A CB -0.012 19.187 19.000 0.332 0.000 1.221 105 A HN 0.741 nan 8.150 nan 0.000 0.483 106 K N 0.712 121.072 120.400 -0.066 0.000 2.646 106 K HA 0.300 4.620 4.320 0.000 0.000 0.210 106 K C -2.465 173.797 176.600 -0.563 0.000 1.020 106 K CA -1.719 54.446 56.287 -0.204 0.000 1.040 106 K CB 1.894 34.358 32.500 -0.060 0.000 1.253 106 K HN -0.050 nan 8.250 nan 0.000 0.532 107 P HA -0.216 nan 4.420 nan 0.000 0.218 107 P C 0.371 177.385 177.300 -0.476 0.000 1.146 107 P CA 1.371 63.744 63.100 -1.212 0.000 0.813 107 P CB 0.148 31.414 31.700 -0.723 0.000 0.778 108 D N -2.212 118.030 120.400 -0.263 0.000 2.388 108 D HA 0.048 4.688 4.640 0.000 0.000 0.221 108 D C 0.240 176.505 176.300 -0.059 0.000 1.133 108 D CA -0.097 53.834 54.000 -0.116 0.000 0.831 108 D CB -0.315 40.437 40.800 -0.080 0.000 0.962 108 D HN 0.145 nan 8.370 nan 0.000 0.502 109 Q N 0.499 120.266 119.800 -0.055 0.000 2.271 109 Q HA 0.198 4.538 4.340 0.000 0.000 0.268 109 Q C -1.441 174.594 176.000 0.059 0.000 1.021 109 Q CA -0.742 55.063 55.803 0.002 0.000 0.802 109 Q CB 1.714 30.447 28.738 -0.008 0.000 1.282 109 Q HN 0.015 nan 8.270 nan 0.000 0.431 110 D N 3.854 124.305 120.400 0.084 0.000 2.424 110 D HA 0.199 4.839 4.640 0.000 0.000 0.244 110 D C -0.266 176.101 176.300 0.111 0.000 1.134 110 D CA 0.644 54.721 54.000 0.129 0.000 0.881 110 D CB 0.928 41.809 40.800 0.135 0.000 1.191 110 D HN 0.459 nan 8.370 nan 0.000 0.445 111 I N 2.104 122.754 120.570 0.133 0.000 2.406 111 I HA 0.204 4.374 4.170 0.000 0.000 0.290 111 I C 0.282 176.459 176.117 0.100 0.000 0.999 111 I CA -0.600 60.763 61.300 0.105 0.000 1.124 111 I CB 1.633 39.699 38.000 0.110 0.000 1.289 111 I HN -0.001 nan 8.210 nan 0.000 0.441 112 K N 6.410 126.863 120.400 0.087 0.000 2.324 112 K HA 0.495 4.815 4.320 0.000 0.000 0.253 112 K C -1.807 174.880 176.600 0.145 0.000 0.932 112 K CA -0.552 55.785 56.287 0.083 0.000 0.799 112 K CB 1.975 34.502 32.500 0.045 0.000 1.154 112 K HN 0.401 nan 8.250 nan 0.000 0.425 113 F N 2.538 122.463 119.950 -0.043 0.000 2.493 113 F HA 0.409 4.936 4.527 -0.000 0.000 0.329 113 F C -1.068 174.697 175.800 -0.059 0.000 1.126 113 F CA -0.399 57.570 58.000 -0.051 0.000 0.937 113 F CB 1.868 40.827 39.000 -0.068 0.000 1.146 113 F HN 0.360 nan 8.300 nan 0.000 0.442 114 T N 7.725 121.935 114.554 -0.572 0.000 2.779 114 T HA 0.593 4.943 4.350 0.000 0.000 0.280 114 T C -0.173 173.993 174.700 -0.890 0.000 0.987 114 T CA -0.342 61.410 62.100 -0.580 0.000 0.966 114 T CB 0.824 69.529 68.868 -0.271 0.000 0.933 114 T HN 0.407 nan 8.240 nan 0.000 0.442 115 I N 2.945 123.025 120.570 -0.816 0.000 2.404 115 I HA 0.451 4.621 4.170 0.000 0.000 0.293 115 I C 0.163 175.895 176.117 -0.641 0.000 0.992 115 I CA -0.876 59.955 61.300 -0.782 0.000 1.149 115 I CB 1.785 39.204 38.000 -0.968 0.000 1.315 115 I HN 0.326 nan 8.210 nan 0.000 0.446 116 K N 5.684 125.793 120.400 -0.484 0.000 2.206 116 K HA 0.444 4.764 4.320 0.000 0.000 0.264 116 K C -1.135 175.184 176.600 -0.469 0.000 0.967 116 K CA -0.577 55.490 56.287 -0.366 0.000 0.844 116 K CB 0.913 33.331 32.500 -0.136 0.000 1.099 116 K HN 0.317 nan 8.250 nan 0.000 0.441 117 F N 5.033 124.855 119.950 -0.214 0.000 2.566 117 F HA 0.132 4.659 4.527 0.000 0.000 0.349 117 F C 0.464 176.250 175.800 -0.024 0.000 1.245 117 F CA 0.202 58.065 58.000 -0.228 0.000 1.169 117 F CB 0.136 38.942 39.000 -0.324 0.000 1.470 117 F HN 0.534 nan 8.300 nan 0.000 0.634 118 Q N -0.457 119.443 119.800 0.167 0.000 2.814 118 Q HA 0.384 4.724 4.340 0.000 0.000 0.322 118 Q C -0.021 176.026 176.000 0.078 0.000 0.861 118 Q CA -0.906 54.944 55.803 0.079 0.000 0.773 118 Q CB 1.092 29.826 28.738 -0.008 0.000 1.423 118 Q HN 0.228 nan 8.270 nan 0.000 0.495 119 E N -0.313 119.846 120.200 -0.069 0.000 2.230 119 E HA 0.111 4.461 4.350 0.000 0.000 0.192 119 E C -0.328 176.336 176.600 0.106 0.000 0.987 119 E CA 0.577 56.943 56.400 -0.057 0.000 0.841 119 E CB 0.254 29.835 29.700 -0.199 0.000 0.783 119 E HN 0.286 nan 8.360 nan 0.000 0.481 120 F N 0.939 120.911 119.950 0.037 0.000 2.399 120 F HA 0.372 4.899 4.527 0.000 0.000 0.328 120 F C 0.793 176.606 175.800 0.021 0.000 1.084 120 F CA -1.424 56.589 58.000 0.022 0.000 1.053 120 F CB 1.522 40.531 39.000 0.015 0.000 1.209 120 F HN -0.231 nan 8.300 nan 0.000 0.502 121 S N 0.529 116.356 115.700 0.212 0.000 2.643 121 S HA 0.537 5.007 4.470 0.000 0.000 0.266 121 S C -2.780 171.864 174.600 0.073 0.000 1.130 121 S CA -0.987 57.286 58.200 0.122 0.000 0.817 121 S CB 1.100 64.369 63.200 0.115 0.000 1.107 121 S HN 0.246 nan 8.310 nan 0.000 0.471 122 P HA 0.260 nan 4.420 nan 0.000 0.253 122 P C -0.351 176.976 177.300 0.046 0.000 1.281 122 P CA -0.123 62.999 63.100 0.038 0.000 0.792 122 P CB -0.271 31.454 31.700 0.042 0.000 1.193 123 N N 1.139 119.885 118.700 0.076 0.000 2.497 123 N HA 0.064 4.804 4.740 0.000 0.000 0.271 123 N C 0.490 176.014 175.510 0.024 0.000 1.142 123 N CA 0.007 53.117 53.050 0.099 0.000 0.965 123 N CB 0.797 39.372 38.487 0.147 0.000 1.077 123 N HN 0.024 nan 8.380 nan 0.000 0.462 124 L N 2.668 123.843 121.223 -0.079 0.000 2.640 124 L HA 0.181 4.521 4.340 0.000 0.000 0.230 124 L C 0.652 177.287 176.870 -0.392 0.000 1.123 124 L CA -0.117 54.556 54.840 -0.278 0.000 0.900 124 L CB 0.056 41.879 42.059 -0.395 0.000 1.146 124 L HN 0.611 nan 8.230 nan 0.000 0.484 125 W N -0.277 121.024 121.300 0.001 0.000 3.290 125 W HA 0.306 4.967 4.660 0.000 0.000 0.287 125 W C 1.577 178.097 176.519 0.002 0.000 1.288 125 W CA 0.457 57.803 57.345 0.002 0.000 1.725 125 W CB 0.303 29.765 29.460 0.003 0.000 1.103 125 W HN 0.202 nan 8.180 nan 0.000 0.670 126 G N 0.719 109.611 108.800 0.153 0.000 2.141 126 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 126 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 126 G C -0.044 174.909 174.900 0.088 0.000 0.982 126 G CA -0.446 44.715 45.100 0.103 0.000 0.662 126 G HN 0.145 nan 8.290 nan 0.000 0.527 127 L N 0.968 122.245 121.223 0.090 0.000 2.319 127 L HA 0.628 4.968 4.340 0.000 0.000 0.280 127 L C 0.759 177.550 176.870 -0.132 0.000 1.099 127 L CA -0.171 54.663 54.840 -0.009 0.000 0.828 127 L CB 0.823 42.885 42.059 0.004 0.000 1.150 127 L HN 0.629 nan 8.230 nan 0.000 0.442 128 E N 2.188 122.232 120.200 -0.261 0.000 2.456 128 E HA 0.582 4.933 4.350 0.000 0.000 0.278 128 E C -1.609 174.621 176.600 -0.617 0.000 1.034 128 E CA -0.921 55.276 56.400 -0.338 0.000 0.846 128 E CB 1.547 31.215 29.700 -0.052 0.000 1.460 128 E HN 0.158 nan 8.360 nan 0.000 0.463 129 F N 0.275 120.206 119.950 -0.032 0.000 2.507 129 F HA 0.436 4.963 4.527 -0.000 0.000 0.325 129 F C -0.134 175.731 175.800 0.108 0.000 1.116 129 F CA -0.461 57.502 58.000 -0.063 0.000 0.930 129 F CB 2.327 41.265 39.000 -0.103 0.000 1.146 129 F HN 0.318 nan 8.300 nan 0.000 0.447 130 Q N 1.792 121.844 119.800 0.420 0.000 2.423 130 Q HA 0.406 4.746 4.340 0.000 0.000 0.278 130 Q C -0.961 175.221 176.000 0.303 0.000 1.097 130 Q CA -1.558 54.420 55.803 0.292 0.000 0.809 130 Q CB 3.165 32.039 28.738 0.226 0.000 1.391 130 Q HN 0.620 nan 8.270 nan 0.000 0.428 131 K N 1.099 121.611 120.400 0.187 0.000 2.380 131 K HA 0.091 4.412 4.320 0.000 0.000 0.267 131 K C -0.272 176.396 176.600 0.113 0.000 0.990 131 K CA -0.262 56.113 56.287 0.148 0.000 0.946 131 K CB 0.304 32.850 32.500 0.077 0.000 0.937 131 K HN 0.581 nan 8.250 nan 0.000 0.491 132 N N 0.550 119.277 118.700 0.045 0.000 2.725 132 N HA -0.168 4.572 4.740 0.000 0.000 0.249 132 N C -1.370 174.136 175.510 -0.007 0.000 1.103 132 N CA 1.196 54.131 53.050 -0.191 0.000 0.707 132 N CB -0.818 37.568 38.487 -0.168 0.000 1.043 132 N HN 0.661 nan 8.380 nan 0.000 0.553 133 K N 0.094 120.639 120.400 0.240 0.000 2.375 133 K HA 0.391 4.711 4.320 0.000 0.000 0.249 133 K C -1.049 175.623 176.600 0.121 0.000 0.942 133 K CA -0.770 55.587 56.287 0.117 0.000 0.806 133 K CB 1.538 34.043 32.500 0.009 0.000 1.227 133 K HN -0.139 nan 8.250 nan 0.000 0.430 134 D N 1.122 121.428 120.400 -0.156 0.000 2.168 134 D HA 0.342 4.982 4.640 0.000 0.000 0.246 134 D C -1.077 174.821 176.300 -0.670 0.000 1.050 134 D CA 0.025 53.842 54.000 -0.305 0.000 0.857 134 D CB 0.835 41.506 40.800 -0.215 0.000 1.169 134 D HN 0.253 nan 8.370 nan 0.000 0.453 135 Y N 0.686 120.765 120.300 -0.368 0.000 2.512 135 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 135 Y C -0.698 174.909 175.900 -0.488 0.000 0.990 135 Y CA -1.045 56.933 58.100 -0.203 0.000 1.033 135 Y CB 1.546 40.138 38.460 0.220 0.000 1.259 135 Y HN 0.236 nan 8.280 nan 0.000 0.461 136 Y N 2.401 122.870 120.300 0.281 0.000 2.425 136 Y HA 0.701 5.251 4.550 0.000 0.000 0.344 136 Y C -0.644 175.385 175.900 0.215 0.000 0.969 136 Y CA -1.042 57.177 58.100 0.199 0.000 1.052 136 Y CB 1.732 40.265 38.460 0.123 0.000 1.215 136 Y HN 0.324 nan 8.280 nan 0.000 0.451 137 I N 5.516 126.292 120.570 0.343 0.000 2.466 137 I HA 0.557 4.727 4.170 0.000 0.000 0.289 137 I C -0.651 175.662 176.117 0.325 0.000 1.026 137 I CA -0.795 60.674 61.300 0.282 0.000 1.078 137 I CB 1.649 39.803 38.000 0.257 0.000 1.249 137 I HN 0.604 nan 8.210 nan 0.000 0.429 138 I N 1.837 122.556 120.570 0.249 0.000 3.174 138 I HA 0.761 4.931 4.170 0.000 0.000 0.313 138 I C -0.954 175.299 176.117 0.226 0.000 1.155 138 I CA -0.609 60.868 61.300 0.295 0.000 0.977 138 I CB 2.468 40.592 38.000 0.206 0.000 1.248 138 I HN 0.460 nan 8.210 nan 0.000 0.453 139 S N 0.293 116.183 115.700 0.317 0.000 2.538 139 S HA 0.528 4.998 4.470 0.000 0.000 0.288 139 S C 0.178 174.922 174.600 0.240 0.000 1.108 139 S CA 0.066 58.435 58.200 0.281 0.000 0.971 139 S CB 1.481 64.900 63.200 0.365 0.000 1.041 139 S HN 0.897 nan 8.310 nan 0.000 0.483 140 T N 0.580 115.250 114.554 0.194 0.000 3.092 140 T HA 0.296 4.646 4.350 0.000 0.000 0.258 140 T C 0.489 175.274 174.700 0.141 0.000 1.031 140 T CA -0.300 61.877 62.100 0.128 0.000 0.925 140 T CB -0.119 68.782 68.868 0.055 0.000 1.036 140 T HN 0.394 nan 8.240 nan 0.000 0.544 141 S N 3.688 119.515 115.700 0.212 0.000 2.573 141 S HA 0.163 4.633 4.470 0.000 0.000 0.277 141 S C 1.245 175.948 174.600 0.171 0.000 1.346 141 S CA -0.286 58.024 58.200 0.184 0.000 1.034 141 S CB 0.409 63.745 63.200 0.227 0.000 0.879 141 S HN 0.758 nan 8.310 nan 0.000 0.528 142 N N 0.178 118.922 118.700 0.072 0.000 2.236 142 N HA 0.198 4.938 4.740 0.000 0.000 0.196 142 N C 0.959 176.466 175.510 -0.005 0.000 1.114 142 N CA 0.630 53.712 53.050 0.054 0.000 0.859 142 N CB 0.228 38.733 38.487 0.029 0.000 0.982 142 N HN 0.845 nan 8.380 nan 0.000 0.493 143 G N -0.316 108.388 108.800 -0.160 0.000 2.259 143 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 143 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 143 G C 0.052 174.869 174.900 -0.138 0.000 1.001 143 G CA 0.204 45.098 45.100 -0.344 0.000 0.627 143 G HN 0.855 nan 8.290 nan 0.000 0.501 144 S N 0.541 116.210 115.700 -0.052 0.000 2.616 144 S HA 0.660 5.130 4.470 0.000 0.000 0.277 144 S C 1.383 175.907 174.600 -0.126 0.000 1.234 144 S CA 0.120 58.312 58.200 -0.012 0.000 1.028 144 S CB 2.122 65.303 63.200 -0.032 0.000 0.988 144 S HN 1.118 nan 8.310 nan 0.000 0.522 145 L N 1.454 122.449 121.223 -0.380 0.000 2.043 145 L HA -0.074 4.266 4.340 0.000 0.000 0.212 145 L C 2.114 178.794 176.870 -0.317 0.000 1.075 145 L CA 2.065 56.462 54.840 -0.737 0.000 0.752 145 L CB -1.177 40.348 42.059 -0.889 0.000 0.891 145 L HN 0.841 nan 8.230 nan 0.000 0.432 146 E N -0.574 119.513 120.200 -0.190 0.000 2.268 146 E HA -0.014 4.336 4.350 0.000 0.000 0.195 146 E C 1.860 178.415 176.600 -0.075 0.000 0.995 146 E CA 0.997 57.330 56.400 -0.111 0.000 0.836 146 E CB -0.482 29.172 29.700 -0.075 0.000 0.763 146 E HN 0.554 nan 8.360 nan 0.000 0.491 147 G N -0.167 108.591 108.800 -0.069 0.000 3.337 147 G HA2 0.028 3.989 3.960 0.000 0.000 0.246 147 G HA3 0.028 3.989 3.960 0.000 0.000 0.246 147 G C 1.109 176.002 174.900 -0.011 0.000 1.131 147 G CA -0.297 44.785 45.100 -0.030 0.000 0.773 147 G HN 0.145 nan 8.290 nan 0.000 0.544 148 L N 0.159 121.364 121.223 -0.029 0.000 2.042 148 L HA -0.007 4.333 4.340 0.000 0.000 0.210 148 L C 1.200 178.104 176.870 0.057 0.000 1.076 148 L CA 1.833 56.683 54.840 0.015 0.000 0.749 148 L CB 0.126 42.184 42.059 -0.002 0.000 0.893 148 L HN 0.059 nan 8.230 nan 0.000 0.432 149 D N -0.915 119.507 120.400 0.036 0.000 2.368 149 D HA 0.069 4.709 4.640 0.000 0.000 0.218 149 D C -0.091 176.231 176.300 0.036 0.000 1.112 149 D CA -0.112 53.919 54.000 0.051 0.000 0.834 149 D CB -0.211 40.608 40.800 0.030 0.000 0.953 149 D HN 0.341 nan 8.370 nan 0.000 0.505 150 N N 1.495 120.215 118.700 0.033 0.000 2.412 150 N HA -0.039 4.701 4.740 0.000 0.000 0.254 150 N C 1.252 176.772 175.510 0.017 0.000 1.232 150 N CA 0.402 53.465 53.050 0.021 0.000 0.880 150 N CB 0.794 39.296 38.487 0.026 0.000 1.076 150 N HN 0.062 nan 8.380 nan 0.000 0.458 151 Q N 0.368 120.161 119.800 -0.011 0.000 2.281 151 Q HA 0.167 4.507 4.340 0.000 0.000 0.215 151 Q C -0.300 175.673 176.000 -0.045 0.000 0.867 151 Q CA 0.407 56.182 55.803 -0.047 0.000 0.940 151 Q CB 0.984 29.686 28.738 -0.061 0.000 1.111 151 Q HN 0.567 nan 8.270 nan 0.000 0.513 152 E N -0.692 119.497 120.200 -0.019 0.000 2.331 152 E HA 0.449 4.799 4.350 0.000 0.000 0.275 152 E C 0.021 176.623 176.600 0.004 0.000 0.895 152 E CA 0.304 56.694 56.400 -0.015 0.000 0.753 152 E CB 1.802 31.489 29.700 -0.020 0.000 1.216 152 E HN 0.168 nan 8.360 nan 0.000 0.434 153 G N 3.053 111.859 108.800 0.009 0.000 2.650 153 G HA2 -0.111 3.849 3.960 0.000 0.000 0.264 153 G HA3 -0.111 3.849 3.960 0.000 0.000 0.264 153 G C 0.740 175.662 174.900 0.038 0.000 1.263 153 G CA 0.563 45.674 45.100 0.018 0.000 0.960 153 G HN 1.612 nan 8.290 nan 0.000 0.548 154 G N -1.613 107.212 108.800 0.043 0.000 2.578 154 G HA2 0.061 4.021 3.960 0.000 0.000 0.275 154 G HA3 0.061 4.021 3.960 0.000 0.000 0.275 154 G C 1.717 176.659 174.900 0.071 0.000 1.271 154 G CA 2.546 47.688 45.100 0.070 0.000 0.941 154 G HN 2.437 nan 8.290 nan 0.000 0.564 155 V N -2.161 117.820 119.914 0.111 0.000 2.759 155 V HA -0.106 4.014 4.120 0.000 0.000 0.256 155 V C 2.889 178.979 176.094 -0.008 0.000 1.080 155 V CA 2.619 64.954 62.300 0.057 0.000 1.101 155 V CB -1.536 30.348 31.823 0.101 0.000 0.698 155 V HN 1.579 nan 8.190 nan 0.000 0.477 156 c N 0.161 118.788 118.600 0.044 0.000 2.401 156 c HA -0.231 4.340 4.570 0.000 0.000 0.276 156 c C 2.828 176.927 174.090 0.015 0.000 1.233 156 c CA 2.298 58.650 56.329 0.038 0.000 1.753 156 c CB -0.770 41.785 42.510 0.075 0.000 2.029 156 c HN 0.797 nan 8.230 nan 0.000 0.478 157 Q N -0.466 119.345 119.800 0.018 0.000 2.134 157 Q HA -0.096 4.244 4.340 0.000 0.000 0.195 157 Q C 2.254 178.257 176.000 0.004 0.000 0.958 157 Q CA 1.996 57.806 55.803 0.012 0.000 0.840 157 Q CB -0.180 28.567 28.738 0.014 0.000 0.918 157 Q HN 0.826 nan 8.270 nan 0.000 0.467 158 T N -2.324 112.233 114.554 0.004 0.000 3.023 158 T HA 0.080 4.430 4.350 0.000 0.000 0.266 158 T C 1.435 176.127 174.700 -0.013 0.000 1.093 158 T CA 0.479 62.579 62.100 0.001 0.000 1.129 158 T CB 0.101 68.975 68.868 0.009 0.000 0.899 158 T HN 0.202 nan 8.240 nan 0.000 0.491 159 R N 0.011 120.489 120.500 -0.037 0.000 2.539 159 R HA 0.607 4.947 4.340 0.000 0.000 0.342 159 R C 0.747 176.993 176.300 -0.090 0.000 0.941 159 R CA 0.252 56.313 56.100 -0.066 0.000 1.146 159 R CB 0.654 30.890 30.300 -0.107 0.000 1.541 159 R HN 0.299 nan 8.270 nan 0.000 0.525 160 A N 1.556 124.336 122.820 -0.067 0.000 2.745 160 A HA -0.222 4.098 4.320 0.000 0.000 0.296 160 A C 0.320 177.811 177.584 -0.155 0.000 1.500 160 A CA 0.925 52.936 52.037 -0.043 0.000 0.766 160 A CB -1.875 17.139 19.000 0.023 0.000 1.030 160 A HN 0.336 nan 8.150 nan 0.000 0.489 161 M N 0.497 119.867 119.600 -0.382 0.000 3.011 161 M HA 0.212 4.692 4.480 0.000 0.000 0.292 161 M C 0.522 176.604 176.300 -0.364 0.000 1.440 161 M CA 0.706 55.416 55.300 -0.983 0.000 1.552 161 M CB -0.140 31.708 32.600 -1.252 0.000 1.187 161 M HN 0.517 nan 8.290 nan 0.000 0.520 162 K N 2.293 122.671 120.400 -0.036 0.000 2.532 162 K HA 0.745 5.065 4.320 0.000 0.000 0.265 162 K C -1.409 175.421 176.600 0.384 0.000 0.948 162 K CA -0.818 55.631 56.287 0.270 0.000 0.842 162 K CB 2.232 34.856 32.500 0.207 0.000 1.392 162 K HN 0.357 nan 8.250 nan 0.000 0.436 163 I N 2.254 123.062 120.570 0.397 0.000 2.436 163 I HA 0.270 4.441 4.170 0.000 0.000 0.289 163 I C -1.174 175.045 176.117 0.170 0.000 1.010 163 I CA -1.306 60.166 61.300 0.285 0.000 1.098 163 I CB 1.859 40.058 38.000 0.331 0.000 1.266 163 I HN 0.481 nan 8.210 nan 0.000 0.434 164 L N 7.807 129.055 121.223 0.042 0.000 2.280 164 L HA 0.542 4.882 4.340 0.000 0.000 0.287 164 L C -0.775 175.972 176.870 -0.205 0.000 1.023 164 L CA -0.157 54.611 54.840 -0.119 0.000 0.819 164 L CB 1.043 43.034 42.059 -0.113 0.000 1.212 164 L HN 0.530 nan 8.230 nan 0.000 0.420 165 M N 5.730 125.210 119.600 -0.200 0.000 2.047 165 M HA 0.372 4.852 4.480 0.000 0.000 0.342 165 M C -0.294 175.844 176.300 -0.270 0.000 1.058 165 M CA -0.246 54.937 55.300 -0.194 0.000 0.991 165 M CB 0.859 33.461 32.600 0.004 0.000 1.474 165 M HN 0.425 nan 8.290 nan 0.000 0.419 166 K N 3.222 123.289 120.400 -0.556 0.000 2.231 166 K HA 0.357 4.677 4.320 0.000 0.000 0.255 166 K C -0.683 175.593 176.600 -0.540 0.000 1.108 166 K CA -0.362 55.394 56.287 -0.885 0.000 0.997 166 K CB 0.485 32.208 32.500 -1.295 0.000 1.549 166 K HN 0.436 nan 8.250 nan 0.000 0.419 167 V N 1.713 121.597 119.914 -0.049 0.000 2.572 167 V HA 0.105 4.225 4.120 0.000 0.000 0.291 167 V C 1.419 177.717 176.094 0.340 0.000 1.039 167 V CA 0.627 62.985 62.300 0.098 0.000 1.055 167 V CB 0.731 32.697 31.823 0.238 0.000 0.969 167 V HN 1.073 nan 8.190 nan 0.000 0.482 168 G N 3.646 112.547 108.800 0.168 0.000 2.168 168 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 168 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 168 G C -0.036 175.013 174.900 0.249 0.000 0.997 168 G CA 0.506 45.702 45.100 0.160 0.000 0.708 168 G HN 0.870 nan 8.290 nan 0.000 0.520 169 H N -0.809 118.339 119.070 0.131 0.000 2.615 169 H HA 0.934 5.490 4.556 0.000 0.000 0.346 169 H C 0.460 175.923 175.328 0.224 0.000 1.200 169 H CA -0.130 56.044 56.048 0.209 0.000 1.264 169 H CB 1.538 31.498 29.762 0.329 0.000 1.699 169 H HN 0.654 nan 8.280 nan 0.000 0.567 170 H N 0.000 119.165 119.070 0.159 0.000 2.539 170 H HA 0.000 4.556 4.556 0.000 0.000 0.296 170 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 170 H CB 0.000 29.432 29.762 -0.549 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496