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 2z7e_1_B DATA FIRST_RESID 3 DATA SEQUENCE FEYNEKVLDH FLNPRNVGVL EDANGVGQcG NPACGAAMLF TIKVNPENDV DATA SEQUENCE IEDVRFKTFG CGSAIAVSSM LTEMVKGKPI QYALNLTYKD IFEELGGLPP DATA SEQUENCE QKIHCTNLGL ETLHVAIKDY LMKQGRVEEA SKIPDcYEEE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.849 175.800 0.081 0.000 0.967 3 F CA 0.000 58.040 58.000 0.067 0.000 1.383 3 F CB 0.000 39.024 39.000 0.040 0.000 1.145 4 E N 0.830 120.627 120.200 -0.672 0.000 2.494 4 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 4 E C -0.357 176.107 176.600 -0.227 0.000 1.074 4 E CA -0.061 55.922 56.400 -0.695 0.000 0.867 4 E CB -0.700 28.625 29.700 -0.625 0.000 0.924 4 E HN 0.449 nan 8.360 nan 0.000 0.502 5 Y N 1.113 121.306 120.300 -0.178 0.000 2.733 5 Y HA -0.002 4.548 4.550 0.000 0.000 0.359 5 Y C -0.557 175.298 175.900 -0.075 0.000 1.242 5 Y CA -0.207 57.839 58.100 -0.090 0.000 1.715 5 Y CB -0.524 37.916 38.460 -0.033 0.000 1.365 5 Y HN -0.166 nan 8.280 nan 0.000 0.488 6 N N 4.906 123.363 118.700 -0.404 0.000 2.469 6 N HA 0.051 4.791 4.740 -0.000 0.000 0.239 6 N C 0.496 175.693 175.510 -0.521 0.000 1.053 6 N CA -0.234 52.588 53.050 -0.380 0.000 0.937 6 N CB 0.645 38.998 38.487 -0.222 0.000 1.163 6 N HN 0.641 nan 8.380 nan 0.000 0.509 7 E N 1.470 121.291 120.200 -0.632 0.000 2.331 7 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 7 E C 1.880 178.335 176.600 -0.241 0.000 1.008 7 E CA 1.087 57.192 56.400 -0.493 0.000 0.843 7 E CB -0.016 29.510 29.700 -0.290 0.000 0.761 7 E HN 0.648 nan 8.360 nan 0.000 0.507 8 K N 1.492 121.780 120.400 -0.186 0.000 1.973 8 K HA -0.004 4.316 4.320 -0.000 0.000 0.210 8 K C 2.486 179.077 176.600 -0.016 0.000 1.045 8 K CA 1.378 57.614 56.287 -0.085 0.000 0.937 8 K CB -1.761 30.710 32.500 -0.048 0.000 0.721 8 K HN 0.134 nan 8.250 nan 0.000 0.438 9 V N 1.294 121.197 119.914 -0.019 0.000 2.282 9 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 9 V C 2.607 178.754 176.094 0.088 0.000 1.057 9 V CA 2.387 64.716 62.300 0.048 0.000 1.032 9 V CB -0.622 31.181 31.823 -0.033 0.000 0.645 9 V HN 0.447 nan 8.190 nan 0.000 0.447 10 L N 0.128 121.349 121.223 -0.003 0.000 2.021 10 L HA -0.266 4.073 4.340 -0.000 0.000 0.215 10 L C 2.430 179.356 176.870 0.093 0.000 1.074 10 L CA 3.092 57.978 54.840 0.076 0.000 0.760 10 L CB -1.222 40.819 42.059 -0.030 0.000 0.889 10 L HN 0.784 nan 8.230 nan 0.000 0.433 11 D N -1.592 118.792 120.400 -0.027 0.000 2.144 11 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 11 D C 2.179 178.425 176.300 -0.091 0.000 0.978 11 D CA 1.074 55.019 54.000 -0.092 0.000 0.833 11 D CB 0.109 40.792 40.800 -0.193 0.000 0.961 11 D HN 0.309 nan 8.370 nan 0.000 0.470 12 H N -1.015 118.079 119.070 0.041 0.000 2.389 12 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 12 H C 1.829 177.213 175.328 0.093 0.000 1.081 12 H CA 1.149 57.230 56.048 0.054 0.000 1.345 12 H CB -0.560 29.230 29.762 0.046 0.000 1.393 12 H HN 0.282 nan 8.280 nan 0.000 0.520 13 F N 1.320 121.334 119.950 0.107 0.000 2.113 13 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 13 F C 2.214 178.042 175.800 0.047 0.000 1.103 13 F CA 0.933 58.975 58.000 0.069 0.000 1.248 13 F CB -0.695 38.328 39.000 0.038 0.000 0.999 13 F HN -0.044 nan 8.300 nan 0.000 0.475 14 L N -0.008 121.094 121.223 -0.201 0.000 2.027 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 14 L C 0.146 176.895 176.870 -0.202 0.000 1.074 14 L CA 1.514 56.181 54.840 -0.288 0.000 0.745 14 L CB -0.575 41.439 42.059 -0.074 0.000 0.898 14 L HN 0.097 nan 8.230 nan 0.000 0.433 15 N N -0.071 118.567 118.700 -0.102 0.000 2.918 15 N HA 0.197 4.937 4.740 -0.000 0.000 0.270 15 N C -2.604 172.908 175.510 0.003 0.000 1.536 15 N CA -1.176 51.834 53.050 -0.068 0.000 0.877 15 N CB 0.781 39.228 38.487 -0.066 0.000 1.190 15 N HN 0.041 nan 8.380 nan 0.000 0.492 16 P HA 0.142 nan 4.420 nan 0.000 0.271 16 P C -0.418 176.957 177.300 0.124 0.000 1.216 16 P CA -0.236 62.950 63.100 0.144 0.000 0.776 16 P CB 1.134 32.907 31.700 0.121 0.000 0.881 17 R N 2.450 123.079 120.500 0.216 0.000 2.428 17 R HA 0.279 4.618 4.340 -0.000 0.000 0.294 17 R C 0.390 176.786 176.300 0.161 0.000 1.000 17 R CA -0.303 55.887 56.100 0.149 0.000 0.960 17 R CB -0.409 29.992 30.300 0.167 0.000 1.076 17 R HN 0.477 nan 8.270 nan 0.000 0.475 18 N N -0.491 118.241 118.700 0.052 0.000 2.758 18 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 18 N C -1.159 174.252 175.510 -0.164 0.000 1.076 18 N CA 0.360 53.413 53.050 0.005 0.000 0.696 18 N CB -1.001 37.537 38.487 0.085 0.000 0.979 18 N HN 0.125 nan 8.380 nan 0.000 0.550 19 V N 0.177 119.903 119.914 -0.313 0.000 2.530 19 V HA 0.768 4.888 4.120 -0.000 0.000 0.282 19 V C 1.270 177.117 176.094 -0.412 0.000 1.048 19 V CA 0.923 62.842 62.300 -0.636 0.000 0.997 19 V CB 0.994 32.508 31.823 -0.515 0.000 0.987 19 V HN 0.646 nan 8.190 nan 0.000 0.477 20 G N 3.879 112.414 108.800 -0.442 0.000 2.339 20 G HA2 0.292 4.252 3.960 -0.000 0.000 0.275 20 G HA3 0.292 4.252 3.960 -0.000 0.000 0.275 20 G C -1.638 173.141 174.900 -0.202 0.000 1.323 20 G CA -0.185 44.760 45.100 -0.258 0.000 0.927 20 G HN 0.765 nan 8.290 nan 0.000 0.486 21 V N 0.924 120.766 119.914 -0.119 0.000 2.577 21 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 21 V C 0.130 176.199 176.094 -0.042 0.000 1.052 21 V CA -0.486 61.772 62.300 -0.070 0.000 0.891 21 V CB 1.393 33.190 31.823 -0.044 0.000 1.017 21 V HN 0.720 nan 8.190 nan 0.000 0.436 22 L N 4.508 125.715 121.223 -0.027 0.000 2.500 22 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 22 L C 1.637 178.507 176.870 0.000 0.000 1.149 22 L CA -0.097 54.736 54.840 -0.012 0.000 0.897 22 L CB 0.694 42.753 42.059 -0.001 0.000 1.178 22 L HN 0.897 nan 8.230 nan 0.000 0.473 23 E N 1.176 121.375 120.200 -0.002 0.000 2.150 23 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 23 E C 0.715 177.323 176.600 0.013 0.000 0.985 23 E CA 1.246 57.649 56.400 0.005 0.000 0.814 23 E CB -0.124 29.577 29.700 0.002 0.000 0.752 23 E HN 0.705 nan 8.360 nan 0.000 0.466 24 D N 0.856 121.263 120.400 0.012 0.000 2.460 24 D HA 0.215 4.855 4.640 -0.000 0.000 0.229 24 D C -0.057 176.259 176.300 0.025 0.000 1.170 24 D CA -0.210 53.801 54.000 0.018 0.000 0.827 24 D CB -0.164 40.645 40.800 0.014 0.000 0.973 24 D HN 0.282 nan 8.370 nan 0.000 0.496 25 A N 1.591 124.428 122.820 0.029 0.000 2.462 25 A HA 0.220 4.540 4.320 -0.000 0.000 0.243 25 A C 1.084 178.704 177.584 0.059 0.000 1.076 25 A CA -0.408 51.652 52.037 0.038 0.000 0.773 25 A CB 0.203 19.229 19.000 0.043 0.000 1.010 25 A HN 0.371 nan 8.150 nan 0.000 0.493 26 N N 1.655 120.399 118.700 0.073 0.000 2.204 26 N HA 0.215 4.955 4.740 -0.000 0.000 0.219 26 N C 0.051 175.675 175.510 0.190 0.000 1.151 26 N CA 0.537 53.666 53.050 0.130 0.000 0.867 26 N CB 0.714 39.301 38.487 0.167 0.000 1.043 26 N HN 0.686 nan 8.380 nan 0.000 0.516 27 G N -0.130 108.750 108.800 0.133 0.000 2.732 27 G HA2 0.567 4.527 3.960 -0.000 0.000 0.295 27 G HA3 0.567 4.527 3.960 -0.000 0.000 0.295 27 G C -1.809 173.167 174.900 0.126 0.000 1.456 27 G CA -0.401 44.794 45.100 0.158 0.000 1.050 27 G HN 0.020 nan 8.290 nan 0.000 0.525 28 V N 1.046 121.036 119.914 0.126 0.000 2.623 28 V HA 0.907 5.027 4.120 -0.000 0.000 0.304 28 V C 0.369 176.536 176.094 0.122 0.000 1.054 28 V CA -0.297 62.074 62.300 0.119 0.000 0.882 28 V CB 1.829 33.708 31.823 0.093 0.000 1.002 28 V HN 1.149 nan 8.190 nan 0.000 0.424 29 G N 3.362 112.251 108.800 0.149 0.000 2.620 29 G HA2 0.762 4.722 3.960 -0.000 0.000 0.301 29 G HA3 0.762 4.722 3.960 -0.000 0.000 0.301 29 G C -1.594 173.394 174.900 0.147 0.000 1.347 29 G CA -0.501 44.676 45.100 0.130 0.000 0.971 29 G HN 0.548 nan 8.290 nan 0.000 0.488 30 Q N -0.496 119.369 119.800 0.110 0.000 2.315 30 Q HA 0.615 4.954 4.340 -0.000 0.000 0.273 30 Q C -1.428 174.622 176.000 0.084 0.000 1.053 30 Q CA -0.629 55.242 55.803 0.113 0.000 0.817 30 Q CB 2.908 31.705 28.738 0.099 0.000 1.326 30 Q HN 0.603 nan 8.270 nan 0.000 0.423 31 c N 0.667 119.320 118.600 0.088 0.000 3.090 31 c HA 0.972 5.542 4.570 -0.000 0.000 0.305 31 c C -0.111 174.025 174.090 0.078 0.000 1.292 31 c CA -0.618 55.750 56.329 0.064 0.000 1.482 31 c CB 2.016 44.548 42.510 0.037 0.000 1.897 31 c HN 0.975 nan 8.230 nan 0.000 0.469 32 G N 1.430 110.270 108.800 0.067 0.000 2.706 32 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 32 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 32 G C -1.849 173.093 174.900 0.070 0.000 1.403 32 G CA -0.164 44.982 45.100 0.077 0.000 0.954 32 G HN 0.660 nan 8.290 nan 0.000 0.500 33 N N 1.782 120.535 118.700 0.090 0.000 2.417 33 N HA 0.383 5.122 4.740 -0.000 0.000 0.274 33 N C -1.503 174.036 175.510 0.049 0.000 0.987 33 N CA -2.086 51.011 53.050 0.079 0.000 0.912 33 N CB 3.054 41.643 38.487 0.171 0.000 1.177 33 N HN 0.166 nan 8.380 nan 0.000 0.490 34 P HA -0.037 nan 4.420 nan 0.000 0.226 34 P C 0.795 178.090 177.300 -0.008 0.000 1.153 34 P CA 0.555 63.659 63.100 0.006 0.000 0.777 34 P CB 0.414 32.112 31.700 -0.003 0.000 0.794 35 A N 0.483 123.279 122.820 -0.039 0.000 1.897 35 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 35 A C 2.383 179.961 177.584 -0.009 0.000 1.181 35 A CA 1.850 53.851 52.037 -0.060 0.000 0.620 35 A CB -1.417 17.482 19.000 -0.168 0.000 0.821 35 A HN 0.468 nan 8.150 nan 0.000 0.443 36 C N -3.610 115.712 119.300 0.038 0.000 3.065 36 C HA 0.579 5.039 4.460 -0.000 0.000 0.285 36 C C 1.801 176.835 174.990 0.074 0.000 1.257 36 C CA 0.128 59.194 59.018 0.080 0.000 1.691 36 C CB -0.386 27.450 27.740 0.160 0.000 2.089 36 C HN 1.623 nan 8.230 nan 0.000 0.630 37 G N 1.212 110.052 108.800 0.066 0.000 2.160 37 G HA2 0.115 4.075 3.960 -0.000 0.000 0.251 37 G HA3 0.115 4.075 3.960 -0.000 0.000 0.251 37 G C 0.160 175.110 174.900 0.084 0.000 1.008 37 G CA 0.463 45.601 45.100 0.062 0.000 0.724 37 G HN 1.490 nan 8.290 nan 0.000 0.514 38 A N -0.561 122.322 122.820 0.105 0.000 2.304 38 A HA 0.994 5.314 4.320 -0.000 0.000 0.301 38 A C 0.477 178.135 177.584 0.124 0.000 1.132 38 A CA 0.659 52.770 52.037 0.123 0.000 0.819 38 A CB 1.360 20.431 19.000 0.119 0.000 1.094 38 A HN 2.086 nan 8.150 nan 0.000 0.492 39 A N 2.539 125.446 122.820 0.146 0.000 2.401 39 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 39 A C -0.544 177.135 177.584 0.157 0.000 1.075 39 A CA -0.527 51.595 52.037 0.141 0.000 0.746 39 A CB 1.223 20.306 19.000 0.137 0.000 1.277 39 A HN 0.774 nan 8.150 nan 0.000 0.425 40 M N 2.084 121.777 119.600 0.155 0.000 2.535 40 M HA 0.515 4.995 4.480 -0.000 0.000 0.314 40 M C -1.490 174.939 176.300 0.214 0.000 1.153 40 M CA -0.493 54.925 55.300 0.197 0.000 0.924 40 M CB 1.642 34.387 32.600 0.240 0.000 1.710 40 M HN 0.714 nan 8.290 nan 0.000 0.451 41 L N 3.151 124.504 121.223 0.216 0.000 2.406 41 L HA 0.565 4.905 4.340 -0.000 0.000 0.272 41 L C -2.051 174.949 176.870 0.215 0.000 0.980 41 L CA -0.394 54.562 54.840 0.194 0.000 0.831 41 L CB 1.625 43.742 42.059 0.097 0.000 1.253 41 L HN 0.563 nan 8.230 nan 0.000 0.406 42 F N 1.879 121.878 119.950 0.083 0.000 2.508 42 F HA 0.630 5.157 4.527 0.000 0.000 0.325 42 F C 0.283 176.122 175.800 0.066 0.000 1.090 42 F CA -0.264 57.791 58.000 0.092 0.000 0.945 42 F CB 2.481 41.526 39.000 0.075 0.000 1.156 42 F HN 0.409 nan 8.300 nan 0.000 0.463 43 T N 2.832 117.488 114.554 0.170 0.000 2.886 43 T HA 0.834 5.184 4.350 -0.000 0.000 0.292 43 T C -0.740 174.026 174.700 0.110 0.000 1.012 43 T CA -0.700 61.470 62.100 0.116 0.000 0.982 43 T CB 1.543 70.439 68.868 0.047 0.000 1.018 43 T HN 0.582 nan 8.240 nan 0.000 0.451 44 I N -1.148 119.475 120.570 0.090 0.000 2.769 44 I HA 0.716 4.886 4.170 -0.000 0.000 0.298 44 I C -1.049 175.067 176.117 -0.002 0.000 1.128 44 I CA -1.311 60.018 61.300 0.047 0.000 1.031 44 I CB 2.667 40.688 38.000 0.034 0.000 1.235 44 I HN 0.615 nan 8.210 nan 0.000 0.423 45 K N 4.502 124.887 120.400 -0.024 0.000 2.464 45 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 45 K C -1.650 174.895 176.600 -0.093 0.000 1.000 45 K CA -0.507 55.758 56.287 -0.035 0.000 0.951 45 K CB 1.584 34.078 32.500 -0.010 0.000 1.183 45 K HN 0.628 nan 8.250 nan 0.000 0.445 46 V N 3.835 123.635 119.914 -0.191 0.000 2.435 46 V HA 0.169 4.289 4.120 -0.000 0.000 0.290 46 V C 0.092 176.113 176.094 -0.121 0.000 1.030 46 V CA -1.124 60.998 62.300 -0.297 0.000 0.881 46 V CB 1.416 32.709 31.823 -0.883 0.000 0.983 46 V HN 0.721 nan 8.190 nan 0.000 0.445 47 N N 6.421 125.088 118.700 -0.055 0.000 2.405 47 N HA 0.172 4.912 4.740 -0.000 0.000 0.260 47 N C -1.807 173.751 175.510 0.081 0.000 1.152 47 N CA -1.682 51.379 53.050 0.019 0.000 0.948 47 N CB 1.755 40.248 38.487 0.010 0.000 1.111 47 N HN 0.290 nan 8.380 nan 0.000 0.485 48 P HA -0.057 nan 4.420 nan 0.000 0.225 48 P C 0.583 177.947 177.300 0.108 0.000 1.148 48 P CA 0.895 64.102 63.100 0.179 0.000 0.779 48 P CB 0.460 32.245 31.700 0.143 0.000 0.780 49 E N -0.570 119.673 120.200 0.072 0.000 2.385 49 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 49 E C 0.730 177.357 176.600 0.045 0.000 1.013 49 E CA 0.714 57.143 56.400 0.049 0.000 0.866 49 E CB -0.173 29.547 29.700 0.034 0.000 0.832 49 E HN 0.459 nan 8.360 nan 0.000 0.500 50 N N -1.101 117.629 118.700 0.049 0.000 2.142 50 N HA -0.018 4.721 4.740 -0.000 0.000 0.233 50 N C -0.402 175.136 175.510 0.046 0.000 1.335 50 N CA 0.020 53.093 53.050 0.039 0.000 0.837 50 N CB 0.271 38.772 38.487 0.022 0.000 1.238 50 N HN -0.320 nan 8.380 nan 0.000 0.501 51 D N -0.245 120.201 120.400 0.076 0.000 2.955 51 D HA -0.139 4.501 4.640 -0.000 0.000 0.226 51 D C -0.774 175.530 176.300 0.007 0.000 1.178 51 D CA 0.619 54.666 54.000 0.079 0.000 0.808 51 D CB -1.264 39.601 40.800 0.109 0.000 1.099 51 D HN 0.297 nan 8.370 nan 0.000 0.421 52 V N 1.172 121.082 119.914 -0.007 0.000 2.530 52 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 52 V C 1.337 177.400 176.094 -0.052 0.000 1.048 52 V CA -0.421 61.866 62.300 -0.021 0.000 0.997 52 V CB 1.357 33.171 31.823 -0.015 0.000 0.987 52 V HN 0.050 nan 8.190 nan 0.000 0.477 53 I N 4.728 125.272 120.570 -0.045 0.000 2.372 53 I HA 0.135 4.305 4.170 -0.000 0.000 0.298 53 I C 1.628 177.727 176.117 -0.029 0.000 1.137 53 I CA 0.271 61.539 61.300 -0.052 0.000 1.314 53 I CB 0.469 38.463 38.000 -0.010 0.000 1.444 53 I HN 0.960 nan 8.210 nan 0.000 0.541 54 E N 4.822 125.000 120.200 -0.037 0.000 2.072 54 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 54 E C 0.639 177.234 176.600 -0.009 0.000 0.985 54 E CA 1.345 57.733 56.400 -0.020 0.000 0.801 54 E CB 0.116 29.805 29.700 -0.018 0.000 0.750 54 E HN 0.677 nan 8.360 nan 0.000 0.452 55 D N -2.154 118.242 120.400 -0.007 0.000 2.661 55 D HA 0.530 5.170 4.640 -0.000 0.000 0.228 55 D C -1.779 174.532 176.300 0.019 0.000 1.210 55 D CA -0.287 53.717 54.000 0.006 0.000 0.826 55 D CB 2.066 42.866 40.800 0.000 0.000 1.542 55 D HN 0.333 nan 8.370 nan 0.000 0.447 56 V N 2.226 122.160 119.914 0.034 0.000 2.969 56 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 56 V C -1.810 174.301 176.094 0.027 0.000 1.192 56 V CA -0.525 61.811 62.300 0.060 0.000 0.962 56 V CB 2.045 33.942 31.823 0.124 0.000 1.045 56 V HN 0.565 nan 8.190 nan 0.000 0.428 57 R N 4.546 125.038 120.500 -0.014 0.000 2.771 57 R HA 0.652 4.992 4.340 -0.000 0.000 0.274 57 R C -1.462 174.694 176.300 -0.241 0.000 0.987 57 R CA -0.352 55.687 56.100 -0.103 0.000 0.908 57 R CB 2.194 32.423 30.300 -0.118 0.000 1.213 57 R HN 0.823 nan 8.270 nan 0.000 0.468 58 F N -0.940 118.702 119.950 -0.513 0.000 2.613 58 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 58 F C -0.945 174.614 175.800 -0.402 0.000 1.075 58 F CA -0.969 56.598 58.000 -0.722 0.000 0.945 58 F CB 1.954 40.192 39.000 -1.269 0.000 1.310 58 F HN -0.023 nan 8.300 nan 0.000 0.467 59 K N 1.910 122.084 120.400 -0.377 0.000 2.513 59 K HA 0.640 4.960 4.320 -0.000 0.000 0.251 59 K C -1.462 174.985 176.600 -0.254 0.000 0.939 59 K CA -0.326 55.688 56.287 -0.455 0.000 0.793 59 K CB 2.124 34.428 32.500 -0.326 0.000 1.241 59 K HN 1.056 nan 8.250 nan 0.000 0.431 60 T N 1.624 115.914 114.554 -0.441 0.000 2.718 60 T HA 0.762 5.112 4.350 -0.000 0.000 0.306 60 T C -1.802 172.537 174.700 -0.601 0.000 1.485 60 T CA -0.457 61.481 62.100 -0.270 0.000 0.997 60 T CB 0.532 69.434 68.868 0.057 0.000 1.504 60 T HN 0.282 nan 8.240 nan 0.000 0.497 61 F N 0.136 120.128 119.950 0.070 0.000 2.601 61 F HA 0.669 5.196 4.527 0.000 0.000 0.309 61 F C 1.240 177.082 175.800 0.071 0.000 1.089 61 F CA 0.334 58.370 58.000 0.060 0.000 0.940 61 F CB 2.093 41.116 39.000 0.038 0.000 1.273 61 F HN 0.942 nan 8.300 nan 0.000 0.450 62 G N 0.022 108.986 108.800 0.274 0.000 4.365 62 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.214 62 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.214 62 G C -0.043 174.938 174.900 0.135 0.000 1.450 62 G CA -0.195 45.014 45.100 0.182 0.000 0.937 62 G HN 0.935 nan 8.290 nan 0.000 0.625 63 C N 3.348 122.714 119.300 0.110 0.000 2.442 63 C HA 0.620 5.080 4.460 -0.000 0.000 0.362 63 C C 2.302 177.331 174.990 0.065 0.000 1.242 63 C CA 0.769 59.820 59.018 0.056 0.000 1.741 63 C CB -0.260 27.491 27.740 0.018 0.000 2.378 63 C HN 1.214 nan 8.230 nan 0.000 0.549 64 G N 4.087 112.887 108.800 -0.000 0.000 2.422 64 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.218 64 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.218 64 G C 1.716 176.601 174.900 -0.025 0.000 1.146 64 G CA 1.118 46.193 45.100 -0.042 0.000 0.769 64 G HN 0.711 nan 8.290 nan 0.000 0.547 65 S N 1.032 116.677 115.700 -0.091 0.000 2.348 65 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 65 S C 2.852 177.422 174.600 -0.050 0.000 1.033 65 S CA 1.192 59.344 58.200 -0.080 0.000 1.010 65 S CB -0.502 62.630 63.200 -0.114 0.000 0.891 65 S HN 0.576 nan 8.310 nan 0.000 0.442 66 A N 1.489 124.276 122.820 -0.055 0.000 1.917 66 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 66 A C 2.066 179.635 177.584 -0.026 0.000 1.182 66 A CA 1.486 53.490 52.037 -0.054 0.000 0.633 66 A CB -0.848 18.136 19.000 -0.027 0.000 0.819 66 A HN 0.505 nan 8.150 nan 0.000 0.448 67 I N -0.582 120.042 120.570 0.089 0.000 2.142 67 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 67 I C 3.027 179.206 176.117 0.104 0.000 1.078 67 I CA 1.100 62.523 61.300 0.206 0.000 1.343 67 I CB -0.475 37.710 38.000 0.309 0.000 1.046 67 I HN 0.380 nan 8.210 nan 0.000 0.405 68 A N 0.488 123.382 122.820 0.122 0.000 1.858 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 68 A C 2.402 179.925 177.584 -0.102 0.000 1.190 68 A CA 1.871 53.968 52.037 0.101 0.000 0.617 68 A CB -1.027 18.057 19.000 0.140 0.000 0.827 68 A HN 0.245 nan 8.150 nan 0.000 0.443 69 V N -0.403 119.438 119.914 -0.121 0.000 2.515 69 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 69 V C 2.702 178.640 176.094 -0.259 0.000 1.058 69 V CA 2.200 64.398 62.300 -0.169 0.000 1.064 69 V CB -0.552 31.205 31.823 -0.110 0.000 0.675 69 V HN 0.540 nan 8.190 nan 0.000 0.461 70 S N -0.644 114.828 115.700 -0.380 0.000 2.406 70 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 70 S C 2.244 176.374 174.600 -0.783 0.000 1.020 70 S CA 1.453 59.283 58.200 -0.616 0.000 0.965 70 S CB -0.205 62.340 63.200 -1.090 0.000 0.798 70 S HN 0.639 nan 8.310 nan 0.000 0.488 71 S N 1.517 116.839 115.700 -0.629 0.000 2.348 71 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 71 S C 1.987 176.390 174.600 -0.328 0.000 1.033 71 S CA 1.623 59.679 58.200 -0.239 0.000 1.010 71 S CB -0.384 62.819 63.200 0.006 0.000 0.891 71 S HN 0.395 nan 8.310 nan 0.000 0.442 72 M N 1.625 120.860 119.600 -0.608 0.000 2.080 72 M HA -0.002 4.478 4.480 -0.000 0.000 0.260 72 M C 1.942 178.131 176.300 -0.185 0.000 1.068 72 M CA 1.551 56.549 55.300 -0.504 0.000 1.109 72 M CB -0.950 31.373 32.600 -0.463 0.000 1.342 72 M HN 0.475 nan 8.290 nan 0.000 0.405 73 L N -0.416 120.711 121.223 -0.161 0.000 1.990 73 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 73 L C 2.291 179.180 176.870 0.031 0.000 1.072 73 L CA 2.486 57.297 54.840 -0.048 0.000 0.755 73 L CB -0.999 41.037 42.059 -0.039 0.000 0.889 73 L HN 0.633 nan 8.230 nan 0.000 0.432 74 T N -3.963 110.608 114.554 0.029 0.000 2.849 74 T HA -0.249 4.100 4.350 -0.000 0.000 0.270 74 T C 1.557 176.303 174.700 0.077 0.000 1.066 74 T CA 1.563 63.722 62.100 0.099 0.000 1.130 74 T CB -0.330 68.598 68.868 0.099 0.000 0.864 74 T HN 0.437 nan 8.240 nan 0.000 0.481 75 E N 0.508 120.735 120.200 0.045 0.000 2.107 75 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 75 E C 2.238 178.876 176.600 0.064 0.000 0.982 75 E CA 0.961 57.394 56.400 0.055 0.000 0.809 75 E CB -0.202 29.535 29.700 0.061 0.000 0.756 75 E HN 0.580 nan 8.360 nan 0.000 0.459 76 M N 0.208 119.856 119.600 0.081 0.000 2.175 76 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 76 M C 2.434 178.863 176.300 0.215 0.000 1.063 76 M CA 1.125 56.509 55.300 0.140 0.000 1.119 76 M CB -0.041 32.657 32.600 0.164 0.000 1.377 76 M HN 0.130 nan 8.290 nan 0.000 0.415 77 V N -2.181 117.859 119.914 0.210 0.000 3.174 77 V HA 0.080 4.200 4.120 -0.000 0.000 0.254 77 V C 1.014 177.177 176.094 0.115 0.000 1.120 77 V CA 0.183 62.628 62.300 0.242 0.000 1.114 77 V CB -0.734 31.218 31.823 0.215 0.000 0.756 77 V HN 0.259 nan 8.190 nan 0.000 0.467 78 K N 1.522 121.970 120.400 0.079 0.000 2.472 78 K HA 0.317 4.637 4.320 -0.000 0.000 0.280 78 K C 1.155 177.758 176.600 0.004 0.000 1.028 78 K CA 1.047 57.359 56.287 0.042 0.000 1.045 78 K CB -0.031 32.493 32.500 0.039 0.000 0.902 78 K HN 0.857 nan 8.250 nan 0.000 0.478 79 G N 3.209 112.005 108.800 -0.008 0.000 2.157 79 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 79 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 79 G C -0.375 174.490 174.900 -0.059 0.000 0.979 79 G CA 0.294 45.375 45.100 -0.031 0.000 0.650 79 G HN 0.595 nan 8.290 nan 0.000 0.529 80 K N 0.157 120.524 120.400 -0.055 0.000 2.340 80 K HA 0.555 4.875 4.320 -0.000 0.000 0.244 80 K C -2.832 173.769 176.600 0.002 0.000 0.973 80 K CA -2.340 53.892 56.287 -0.092 0.000 0.828 80 K CB 2.225 34.550 32.500 -0.291 0.000 1.226 80 K HN -0.085 nan 8.250 nan 0.000 0.437 81 P HA 0.006 nan 4.420 nan 0.000 0.269 81 P C 0.738 178.096 177.300 0.097 0.000 1.215 81 P CA -0.081 63.050 63.100 0.053 0.000 0.780 81 P CB 0.285 32.017 31.700 0.054 0.000 0.898 82 I N -0.438 120.168 120.570 0.059 0.000 2.423 82 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 82 I C 1.449 177.597 176.117 0.053 0.000 1.151 82 I CA 1.533 62.865 61.300 0.053 0.000 1.421 82 I CB -0.796 37.234 38.000 0.049 0.000 1.079 82 I HN 0.188 nan 8.210 nan 0.000 0.431 83 Q N 0.776 120.614 119.800 0.063 0.000 2.096 83 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 83 Q C 2.116 178.143 176.000 0.045 0.000 0.982 83 Q CA 2.408 58.234 55.803 0.038 0.000 0.850 83 Q CB -0.859 27.908 28.738 0.047 0.000 0.901 83 Q HN 0.770 nan 8.270 nan 0.000 0.422 84 Y N 0.575 120.865 120.300 -0.016 0.000 2.097 84 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 84 Y C 2.136 178.030 175.900 -0.010 0.000 1.152 84 Y CA 1.741 59.834 58.100 -0.012 0.000 1.136 84 Y CB -0.718 37.739 38.460 -0.005 0.000 0.975 84 Y HN 0.087 nan 8.280 nan 0.000 0.498 85 A N 0.671 123.485 122.820 -0.010 0.000 1.883 85 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 85 A C 2.315 179.827 177.584 -0.120 0.000 1.186 85 A CA 2.087 54.075 52.037 -0.081 0.000 0.624 85 A CB -1.314 17.727 19.000 0.068 0.000 0.822 85 A HN 0.595 nan 8.150 nan 0.000 0.444 86 L N -0.316 120.809 121.223 -0.164 0.000 2.265 86 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 86 L C 1.877 178.575 176.870 -0.287 0.000 1.117 86 L CA 0.828 55.440 54.840 -0.379 0.000 0.782 86 L CB -0.531 41.336 42.059 -0.320 0.000 0.914 86 L HN 0.369 nan 8.230 nan 0.000 0.441 87 N N -0.162 118.414 118.700 -0.207 0.000 2.457 87 N HA 0.065 4.805 4.740 -0.000 0.000 0.180 87 N C 0.682 176.088 175.510 -0.174 0.000 1.050 87 N CA 0.318 53.264 53.050 -0.173 0.000 0.906 87 N CB 0.036 38.428 38.487 -0.158 0.000 0.968 87 N HN 0.231 nan 8.380 nan 0.000 0.445 88 L N 0.927 122.024 121.223 -0.210 0.000 2.483 88 L HA 0.032 4.372 4.340 -0.000 0.000 0.276 88 L C 0.478 177.309 176.870 -0.065 0.000 1.213 88 L CA 0.513 55.246 54.840 -0.178 0.000 0.843 88 L CB 0.416 42.358 42.059 -0.194 0.000 1.107 88 L HN -0.014 nan 8.230 nan 0.000 0.487 89 T N -0.406 114.090 114.554 -0.097 0.000 2.907 89 T HA 0.211 4.560 4.350 -0.000 0.000 0.290 89 T C 0.410 175.051 174.700 -0.097 0.000 1.066 89 T CA -0.428 61.611 62.100 -0.102 0.000 1.012 89 T CB 1.304 70.050 68.868 -0.203 0.000 1.184 89 T HN 0.510 nan 8.240 nan 0.000 0.522 90 Y N 1.419 121.696 120.300 -0.038 0.000 2.421 90 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 90 Y C 2.056 177.988 175.900 0.053 0.000 1.136 90 Y CA 1.152 59.244 58.100 -0.012 0.000 1.255 90 Y CB -0.613 37.836 38.460 -0.019 0.000 0.991 90 Y HN 0.632 nan 8.280 nan 0.000 0.552 91 K N 0.338 120.257 120.400 -0.802 0.000 2.211 91 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 91 K C 0.731 177.294 176.600 -0.062 0.000 1.050 91 K CA 1.953 57.905 56.287 -0.557 0.000 0.945 91 K CB -0.358 31.729 32.500 -0.687 0.000 0.732 91 K HN 0.342 nan 8.250 nan 0.000 0.451 92 D N 0.931 121.284 120.400 -0.078 0.000 2.194 92 D HA 0.036 4.675 4.640 -0.000 0.000 0.204 92 D C 1.721 178.048 176.300 0.045 0.000 0.964 92 D CA 0.877 54.873 54.000 -0.007 0.000 0.846 92 D CB 0.108 40.874 40.800 -0.056 0.000 0.962 92 D HN 0.193 nan 8.370 nan 0.000 0.490 93 I N 0.056 120.659 120.570 0.054 0.000 2.617 93 I HA -0.103 4.067 4.170 -0.000 0.000 0.256 93 I C 1.738 177.918 176.117 0.105 0.000 1.167 93 I CA 0.205 61.541 61.300 0.059 0.000 1.469 93 I CB -0.081 37.948 38.000 0.049 0.000 1.098 93 I HN 0.004 nan 8.210 nan 0.000 0.436 94 F N 2.504 122.460 119.950 0.009 0.000 2.014 94 F HA -0.247 4.280 4.527 -0.000 0.000 0.295 94 F C 2.446 178.251 175.800 0.008 0.000 1.145 94 F CA 1.923 59.946 58.000 0.037 0.000 1.178 94 F CB -0.378 38.633 39.000 0.018 0.000 0.972 94 F HN -0.022 nan 8.300 nan 0.000 0.476 95 E N -0.261 120.051 120.200 0.187 0.000 2.097 95 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 95 E C 2.043 178.619 176.600 -0.040 0.000 1.000 95 E CA 1.642 58.066 56.400 0.041 0.000 0.804 95 E CB -0.398 29.387 29.700 0.142 0.000 0.740 95 E HN 0.479 nan 8.360 nan 0.000 0.454 96 E N 0.937 121.138 120.200 0.002 0.000 2.118 96 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 96 E C 1.703 178.285 176.600 -0.030 0.000 0.992 96 E CA 0.862 57.261 56.400 -0.001 0.000 0.804 96 E CB -0.011 29.702 29.700 0.023 0.000 0.741 96 E HN 0.215 nan 8.360 nan 0.000 0.458 97 L N -1.259 119.922 121.223 -0.070 0.000 2.592 97 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 97 L C 1.047 177.829 176.870 -0.147 0.000 1.127 97 L CA 0.288 55.079 54.840 -0.082 0.000 0.884 97 L CB 0.159 42.173 42.059 -0.075 0.000 1.065 97 L HN 0.382 nan 8.230 nan 0.000 0.457 98 G N 0.219 108.896 108.800 -0.205 0.000 2.204 98 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.244 98 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.244 98 G C 0.514 175.196 174.900 -0.364 0.000 1.062 98 G CA 0.009 44.974 45.100 -0.225 0.000 0.798 98 G HN 0.775 nan 8.290 nan 0.000 0.496 99 G N -1.742 106.617 108.800 -0.735 0.000 2.721 99 G HA2 0.248 4.208 3.960 -0.000 0.000 0.686 99 G HA3 0.248 4.208 3.960 -0.000 0.000 0.686 99 G C -0.618 173.969 174.900 -0.522 0.000 1.236 99 G CA -0.160 44.293 45.100 -1.079 0.000 0.786 99 G HN 1.381 nan 8.290 nan 0.000 0.616 100 L N 2.741 123.798 121.223 -0.277 0.000 2.466 100 L HA 0.561 4.901 4.340 -0.000 0.000 0.258 100 L C -1.954 175.019 176.870 0.171 0.000 0.973 100 L CA -2.001 52.844 54.840 0.008 0.000 0.826 100 L CB 2.955 45.047 42.059 0.055 0.000 1.372 100 L HN 0.600 nan 8.230 nan 0.000 0.409 101 P HA 0.110 nan 4.420 nan 0.000 0.268 101 P C -2.297 175.044 177.300 0.069 0.000 1.204 101 P CA -1.052 62.094 63.100 0.076 0.000 0.768 101 P CB 0.448 32.150 31.700 0.002 0.000 0.842 102 P HA -0.149 nan 4.420 nan 0.000 0.229 102 P C 1.035 178.315 177.300 -0.033 0.000 1.150 102 P CA 1.137 64.239 63.100 0.003 0.000 0.765 102 P CB 0.298 32.009 31.700 0.018 0.000 0.783 103 Q N 0.622 120.419 119.800 -0.006 0.000 2.123 103 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 103 Q C 1.599 177.585 176.000 -0.023 0.000 0.966 103 Q CA 1.304 57.104 55.803 -0.005 0.000 0.845 103 Q CB -0.487 28.254 28.738 0.006 0.000 0.907 103 Q HN 0.321 nan 8.270 nan 0.000 0.439 104 K N 0.319 120.690 120.400 -0.048 0.000 2.745 104 K HA 0.161 4.480 4.320 -0.000 0.000 0.223 104 K C 0.747 177.268 176.600 -0.131 0.000 1.057 104 K CA 0.058 56.294 56.287 -0.085 0.000 1.217 104 K CB 0.116 32.569 32.500 -0.079 0.000 0.993 104 K HN 0.249 nan 8.250 nan 0.000 0.478 105 I N 0.028 120.499 120.570 -0.166 0.000 2.494 105 I HA -0.196 3.974 4.170 -0.000 0.000 0.250 105 I C 2.497 178.492 176.117 -0.203 0.000 1.112 105 I CA 0.861 61.968 61.300 -0.322 0.000 1.438 105 I CB -0.169 37.527 38.000 -0.508 0.000 1.111 105 I HN 0.328 nan 8.210 nan 0.000 0.431 106 H N 0.789 119.762 119.070 -0.161 0.000 2.421 106 H HA -0.175 4.380 4.556 -0.000 0.000 0.298 106 H C 2.113 177.392 175.328 -0.082 0.000 1.087 106 H CA 1.869 57.852 56.048 -0.108 0.000 1.330 106 H CB -0.643 29.074 29.762 -0.077 0.000 1.388 106 H HN 0.308 nan 8.280 nan 0.000 0.526 107 C N 0.130 119.102 119.300 -0.547 0.000 2.457 107 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 107 C C 2.765 177.615 174.990 -0.233 0.000 1.309 107 C CA 1.343 60.078 59.018 -0.472 0.000 1.735 107 C CB -0.867 26.673 27.740 -0.332 0.000 1.992 107 C HN 0.729 nan 8.230 nan 0.000 0.493 108 T N 1.297 115.746 114.554 -0.174 0.000 2.857 108 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 108 T C 1.653 176.296 174.700 -0.095 0.000 1.048 108 T CA 1.124 63.162 62.100 -0.103 0.000 1.139 108 T CB -0.349 68.497 68.868 -0.037 0.000 0.874 108 T HN 0.450 nan 8.240 nan 0.000 0.455 109 N N 1.333 119.975 118.700 -0.097 0.000 2.289 109 N HA -0.015 4.725 4.740 -0.000 0.000 0.184 109 N C 1.673 177.125 175.510 -0.097 0.000 1.016 109 N CA 0.435 53.439 53.050 -0.078 0.000 0.872 109 N CB -0.458 38.005 38.487 -0.042 0.000 0.973 109 N HN 0.225 nan 8.380 nan 0.000 0.433 110 L N 0.692 121.866 121.223 -0.083 0.000 2.017 110 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 110 L C 2.049 178.869 176.870 -0.082 0.000 1.073 110 L CA 1.855 56.664 54.840 -0.052 0.000 0.745 110 L CB -1.109 40.929 42.059 -0.034 0.000 0.894 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 G N -0.755 107.988 108.800 -0.095 0.000 2.402 111 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 111 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 111 G C 1.644 176.308 174.900 -0.394 0.000 1.162 111 G CA 0.901 45.934 45.100 -0.112 0.000 0.777 111 G HN 0.407 nan 8.290 nan 0.000 0.539 112 L N 0.093 121.115 121.223 -0.335 0.000 2.017 112 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 112 L C 3.002 179.434 176.870 -0.731 0.000 1.073 112 L CA 1.098 55.636 54.840 -0.503 0.000 0.745 112 L CB -0.253 41.594 42.059 -0.353 0.000 0.894 112 L HN 0.151 nan 8.230 nan 0.000 0.432 113 E N -0.446 119.484 120.200 -0.451 0.000 2.110 113 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 113 E C 2.137 178.574 176.600 -0.272 0.000 0.988 113 E CA 1.704 57.908 56.400 -0.326 0.000 0.804 113 E CB -0.253 29.363 29.700 -0.140 0.000 0.745 113 E HN 0.472 nan 8.360 nan 0.000 0.458 114 T N 2.166 116.536 114.554 -0.306 0.000 2.821 114 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 114 T C 1.940 176.379 174.700 -0.436 0.000 1.046 114 T CA 0.405 62.355 62.100 -0.248 0.000 1.139 114 T CB -0.175 68.648 68.868 -0.075 0.000 0.871 114 T HN 0.120 nan 8.240 nan 0.000 0.454 115 L N 0.469 121.162 121.223 -0.884 0.000 2.012 115 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 115 L C 2.471 179.248 176.870 -0.155 0.000 1.073 115 L CA 1.904 56.302 54.840 -0.736 0.000 0.748 115 L CB -0.462 41.174 42.059 -0.704 0.000 0.891 115 L HN 0.509 nan 8.230 nan 0.000 0.431 116 H N -1.719 117.217 119.070 -0.222 0.000 2.353 116 H HA -0.165 4.391 4.556 0.000 0.000 0.300 116 H C 2.279 177.574 175.328 -0.054 0.000 1.090 116 H CA 1.144 57.128 56.048 -0.108 0.000 1.327 116 H CB 0.091 29.799 29.762 -0.091 0.000 1.383 116 H HN 0.228 nan 8.280 nan 0.000 0.508 117 V N 1.012 120.967 119.914 0.069 0.000 2.490 117 V HA -0.247 3.872 4.120 -0.000 0.000 0.250 117 V C 2.633 178.771 176.094 0.074 0.000 1.061 117 V CA 1.461 63.796 62.300 0.059 0.000 1.064 117 V CB -0.725 31.121 31.823 0.039 0.000 0.670 117 V HN 0.516 nan 8.190 nan 0.000 0.461 118 A N 0.129 122.993 122.820 0.073 0.000 1.898 118 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 118 A C 2.143 179.808 177.584 0.135 0.000 1.181 118 A CA 1.448 53.553 52.037 0.113 0.000 0.620 118 A CB -0.405 18.682 19.000 0.144 0.000 0.819 118 A HN 0.384 nan 8.150 nan 0.000 0.442 119 I N 0.206 120.846 120.570 0.117 0.000 2.208 119 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 119 I C 2.400 178.633 176.117 0.195 0.000 1.097 119 I CA 2.005 63.399 61.300 0.157 0.000 1.363 119 I CB -1.124 36.933 38.000 0.095 0.000 1.051 119 I HN 0.466 nan 8.210 nan 0.000 0.413 120 K N 1.030 121.499 120.400 0.115 0.000 2.026 120 K HA -0.270 4.049 4.320 -0.000 0.000 0.208 120 K C 1.866 178.513 176.600 0.079 0.000 1.048 120 K CA 2.234 58.568 56.287 0.078 0.000 0.929 120 K CB -0.165 32.367 32.500 0.053 0.000 0.713 120 K HN 0.215 nan 8.250 nan 0.000 0.439 121 D N -0.493 119.967 120.400 0.099 0.000 2.123 121 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 121 D C 1.927 178.293 176.300 0.109 0.000 0.992 121 D CA 1.331 55.385 54.000 0.090 0.000 0.833 121 D CB -0.227 40.633 40.800 0.100 0.000 0.954 121 D HN 0.400 nan 8.370 nan 0.000 0.455 122 Y N 0.393 120.712 120.300 0.032 0.000 2.114 122 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 122 Y C 1.839 177.751 175.900 0.021 0.000 1.143 122 Y CA 1.206 59.324 58.100 0.030 0.000 1.135 122 Y CB -0.687 37.794 38.460 0.035 0.000 0.980 122 Y HN 0.003 nan 8.280 nan 0.000 0.499 123 L N 0.106 121.176 121.223 -0.255 0.000 2.013 123 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 123 L C 2.470 179.199 176.870 -0.235 0.000 1.073 123 L CA 1.879 56.506 54.840 -0.355 0.000 0.753 123 L CB -1.332 40.662 42.059 -0.108 0.000 0.890 123 L HN 0.368 nan 8.230 nan 0.000 0.432 124 M N -0.730 118.804 119.600 -0.110 0.000 2.080 124 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 124 M C 2.137 178.389 176.300 -0.079 0.000 1.068 124 M CA 1.642 56.900 55.300 -0.069 0.000 1.109 124 M CB -1.058 31.529 32.600 -0.023 0.000 1.342 124 M HN 0.212 nan 8.290 nan 0.000 0.405 125 K N -0.349 120.005 120.400 -0.076 0.000 2.362 125 K HA -0.129 4.191 4.320 -0.000 0.000 0.200 125 K C 1.866 178.408 176.600 -0.096 0.000 1.046 125 K CA 0.674 56.928 56.287 -0.055 0.000 0.952 125 K CB 0.050 32.548 32.500 -0.003 0.000 0.753 125 K HN 0.371 nan 8.250 nan 0.000 0.466 126 Q N -0.989 118.694 119.800 -0.195 0.000 2.408 126 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 126 Q C 1.195 177.118 176.000 -0.129 0.000 0.919 126 Q CA 0.893 56.577 55.803 -0.199 0.000 0.932 126 Q CB 1.234 29.746 28.738 -0.377 0.000 1.058 126 Q HN 0.503 nan 8.270 nan 0.000 0.517 127 G N 1.555 110.289 108.800 -0.110 0.000 2.175 127 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 127 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 127 G C 0.289 175.144 174.900 -0.075 0.000 0.982 127 G CA -0.098 44.958 45.100 -0.073 0.000 0.641 127 G HN 0.280 nan 8.290 nan 0.000 0.527 128 R N 0.723 121.158 120.500 -0.108 0.000 4.496 128 R HA 0.421 4.760 4.340 -0.000 0.000 0.211 128 R C 1.760 178.019 176.300 -0.069 0.000 1.738 128 R CA -0.045 56.001 56.100 -0.091 0.000 1.528 128 R CB 0.277 30.503 30.300 -0.122 0.000 1.414 128 R HN 0.238 nan 8.270 nan 0.000 0.812 129 V N 0.595 120.478 119.914 -0.051 0.000 2.490 129 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 129 V C 2.153 178.231 176.094 -0.027 0.000 1.061 129 V CA 1.655 63.934 62.300 -0.036 0.000 1.064 129 V CB -0.194 31.613 31.823 -0.027 0.000 0.670 129 V HN 0.489 nan 8.190 nan 0.000 0.461 130 E N 0.332 120.517 120.200 -0.026 0.000 2.017 130 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 130 E C 2.242 178.830 176.600 -0.020 0.000 0.997 130 E CA 1.527 57.915 56.400 -0.020 0.000 0.804 130 E CB -0.273 29.416 29.700 -0.018 0.000 0.757 130 E HN 0.716 nan 8.360 nan 0.000 0.448 131 E N 0.746 120.932 120.200 -0.023 0.000 2.077 131 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 131 E C 2.042 178.631 176.600 -0.019 0.000 0.989 131 E CA 1.056 57.444 56.400 -0.020 0.000 0.800 131 E CB -0.159 29.530 29.700 -0.019 0.000 0.746 131 E HN 0.207 nan 8.360 nan 0.000 0.452 132 A N 1.630 124.437 122.820 -0.022 0.000 1.908 132 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 132 A C 2.341 179.920 177.584 -0.009 0.000 1.181 132 A CA 1.962 53.991 52.037 -0.014 0.000 0.627 132 A CB -0.790 18.199 19.000 -0.019 0.000 0.818 132 A HN 0.343 nan 8.150 nan 0.000 0.445 133 S N -0.665 115.028 115.700 -0.012 0.000 2.465 133 S HA -0.148 4.321 4.470 -0.000 0.000 0.241 133 S C 1.575 176.170 174.600 -0.008 0.000 1.000 133 S CA 1.682 59.877 58.200 -0.008 0.000 0.964 133 S CB -0.223 62.972 63.200 -0.009 0.000 0.763 133 S HN 0.409 nan 8.310 nan 0.000 0.512 134 K N 0.550 120.942 120.400 -0.013 0.000 2.418 134 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 134 K C 0.001 176.590 176.600 -0.020 0.000 1.035 134 K CA 0.089 56.366 56.287 -0.016 0.000 1.003 134 K CB 0.021 32.509 32.500 -0.021 0.000 0.793 134 K HN 0.410 nan 8.250 nan 0.000 0.494 135 I N 3.442 124.003 120.570 -0.016 0.000 2.315 135 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 135 I C -2.201 173.920 176.117 0.007 0.000 1.006 135 I CA -3.295 57.996 61.300 -0.015 0.000 1.265 135 I CB 0.592 38.585 38.000 -0.012 0.000 1.387 135 I HN -0.076 nan 8.210 nan 0.000 0.475 136 P HA 0.160 nan 4.420 nan 0.000 0.274 136 P C -0.506 176.813 177.300 0.032 0.000 1.237 136 P CA -0.341 62.773 63.100 0.022 0.000 0.793 136 P CB 1.306 33.020 31.700 0.024 0.000 0.977 137 D N 0.156 120.571 120.400 0.026 0.000 2.398 137 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 137 D C 0.088 176.403 176.300 0.025 0.000 1.227 137 D CA -0.119 53.897 54.000 0.027 0.000 0.980 137 D CB 0.272 41.086 40.800 0.022 0.000 1.106 137 D HN 0.353 nan 8.370 nan 0.000 0.493 138 c N 1.143 119.757 118.600 0.022 0.000 2.583 138 c HA 0.337 4.907 4.570 -0.000 0.000 0.399 138 c C 0.511 174.610 174.090 0.015 0.000 1.437 138 c CA 0.021 56.359 56.329 0.015 0.000 1.423 138 c CB -2.706 39.815 42.510 0.019 0.000 2.366 138 c HN 0.411 nan 8.230 nan 0.000 0.624 139 Y N -0.854 119.454 120.300 0.013 0.000 2.390 139 Y HA 0.646 5.196 4.550 -0.000 0.000 0.324 139 Y C -0.273 175.633 175.900 0.009 0.000 1.151 139 Y CA -0.559 57.547 58.100 0.011 0.000 1.053 139 Y CB -0.116 38.350 38.460 0.011 0.000 1.277 139 Y HN 0.890 nan 8.280 nan 0.000 0.432 140 E N 0.650 120.852 120.200 0.004 0.000 4.521 140 E HA 0.465 4.815 4.350 -0.000 0.000 0.562 140 E C 1.437 178.039 176.600 0.004 0.000 1.127 140 E CA 2.135 58.536 56.400 0.002 0.000 3.733 140 E CB -1.000 28.695 29.700 -0.008 0.000 1.950 140 E HN 2.742 nan 8.360 nan 0.000 0.434 141 E N -3.939 116.261 120.200 -0.000 0.000 4.280 141 E HA -0.106 4.244 4.350 -0.000 0.000 0.363 141 E C 1.018 177.622 176.600 0.007 0.000 0.588 141 E CA 2.145 58.546 56.400 0.001 0.000 1.520 141 E CB -2.721 26.981 29.700 0.003 0.000 1.861 141 E HN 2.021 nan 8.360 nan 0.000 0.402 142 E N 0.000 120.209 120.200 0.015 0.000 2.725 142 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 142 E CA 0.000 56.417 56.400 0.029 0.000 0.976 142 E CB 0.000 29.726 29.700 0.044 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440