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 3n2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.426 176.300 0.210 0.000 2.045 1 D CA 0.000 54.116 54.000 0.193 0.000 0.868 1 D CB 0.000 41.015 40.800 0.359 0.000 0.688 2 V N -2.022 118.026 119.914 0.224 0.000 2.769 2 V HA 0.979 5.089 4.120 -0.017 0.000 0.312 2 V C -0.383 175.943 176.094 0.387 0.000 1.061 2 V CA -0.346 62.126 62.300 0.288 0.000 0.931 2 V CB 1.989 33.965 31.823 0.256 0.000 1.010 2 V HN 0.482 nan 8.190 nan 0.000 0.433 3 S N 3.073 119.018 115.700 0.408 0.000 2.549 3 S HA 0.881 5.341 4.470 -0.017 0.000 0.280 3 S C -1.385 173.402 174.600 0.312 0.000 1.109 3 S CA -0.348 58.089 58.200 0.394 0.000 0.905 3 S CB 1.745 65.168 63.200 0.372 0.000 1.081 3 S HN 1.031 nan 8.310 nan 0.000 0.477 4 F N 2.293 122.226 119.950 -0.028 0.000 2.588 4 F HA 0.517 5.033 4.527 -0.018 0.000 0.318 4 F C -1.138 174.665 175.800 0.004 0.000 1.155 4 F CA -0.761 57.094 58.000 -0.241 0.000 0.967 4 F CB 1.188 39.572 39.000 -1.026 0.000 1.236 4 F HN 0.514 nan 8.300 nan 0.000 0.455 5 R N 6.453 126.653 120.500 -0.501 0.000 2.387 5 R HA 0.470 4.801 4.340 -0.017 0.000 0.314 5 R C 0.260 176.112 176.300 -0.746 0.000 0.958 5 R CA -0.784 55.052 56.100 -0.441 0.000 0.846 5 R CB 2.024 32.141 30.300 -0.305 0.000 1.147 5 R HN 0.737 nan 8.270 nan 0.000 0.447 6 L N 0.917 121.833 121.223 -0.511 0.000 2.240 6 L HA 0.009 4.339 4.340 -0.017 0.000 0.211 6 L C 1.046 177.859 176.870 -0.095 0.000 1.106 6 L CA 1.042 55.677 54.840 -0.341 0.000 0.793 6 L CB 0.037 42.013 42.059 -0.139 0.000 0.927 6 L HN 0.507 nan 8.230 nan 0.000 0.446 7 S N 0.150 115.773 115.700 -0.129 0.000 2.509 7 S HA 0.302 4.762 4.470 -0.017 0.000 0.287 7 S C 1.199 175.749 174.600 -0.083 0.000 1.248 7 S CA 0.502 58.604 58.200 -0.163 0.000 1.089 7 S CB -0.160 62.826 63.200 -0.357 0.000 0.900 7 S HN 0.623 nan 8.310 nan 0.000 0.496 8 G N 3.222 112.044 108.800 0.036 0.000 2.153 8 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.252 8 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.252 8 G C 0.222 175.175 174.900 0.089 0.000 0.994 8 G CA 0.057 45.194 45.100 0.061 0.000 0.698 8 G HN 1.327 nan 8.290 nan 0.000 0.521 9 A N 0.348 123.217 122.820 0.083 0.000 2.488 9 A HA 0.562 4.872 4.320 -0.017 0.000 0.249 9 A C 0.510 178.216 177.584 0.203 0.000 1.083 9 A CA 0.860 52.976 52.037 0.132 0.000 0.768 9 A CB 0.297 19.333 19.000 0.059 0.000 1.017 9 A HN 1.015 nan 8.150 nan 0.000 0.496 10 D N 1.537 122.069 120.400 0.220 0.000 2.585 10 D HA 0.531 5.161 4.640 -0.017 0.000 0.254 10 D C -2.617 173.778 176.300 0.159 0.000 1.067 10 D CA -1.924 52.187 54.000 0.186 0.000 1.090 10 D CB 0.113 41.053 40.800 0.232 0.000 1.408 10 D HN 0.088 nan 8.370 nan 0.000 0.554 11 P HA -0.151 nan 4.420 nan 0.000 0.218 11 P C 1.245 178.645 177.300 0.167 0.000 1.146 11 P CA 1.560 64.725 63.100 0.108 0.000 0.813 11 P CB 0.218 31.955 31.700 0.061 0.000 0.778 12 S N -0.821 114.969 115.700 0.150 0.000 2.388 12 S HA -0.084 4.376 4.470 -0.017 0.000 0.223 12 S C 2.065 176.752 174.600 0.145 0.000 1.034 12 S CA 1.452 59.727 58.200 0.124 0.000 0.963 12 S CB -0.867 62.395 63.200 0.103 0.000 0.827 12 S HN 0.239 nan 8.310 nan 0.000 0.481 13 S N -0.110 115.716 115.700 0.210 0.000 2.414 13 S HA -0.074 4.386 4.470 -0.017 0.000 0.227 13 S C 1.793 176.581 174.600 0.314 0.000 1.022 13 S CA 0.816 59.176 58.200 0.266 0.000 0.958 13 S CB -0.954 62.431 63.200 0.309 0.000 0.797 13 S HN 0.661 nan 8.310 nan 0.000 0.493 14 Y N 3.078 123.485 120.300 0.178 0.000 2.128 14 Y HA 0.044 4.585 4.550 -0.015 0.000 0.284 14 Y C 2.481 178.338 175.900 -0.071 0.000 1.154 14 Y CA 1.209 59.237 58.100 -0.121 0.000 1.149 14 Y CB -1.108 37.323 38.460 -0.047 0.000 0.976 14 Y HN 0.280 nan 8.280 nan 0.000 0.505 15 G N 0.038 108.780 108.800 -0.096 0.000 2.440 15 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.218 15 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.218 15 G C 1.648 176.451 174.900 -0.162 0.000 1.154 15 G CA 1.281 46.283 45.100 -0.163 0.000 0.767 15 G HN 0.466 nan 8.290 nan 0.000 0.552 16 M N -0.577 118.994 119.600 -0.049 0.000 2.159 16 M HA 0.076 4.546 4.480 -0.017 0.000 0.263 16 M C 2.237 178.523 176.300 -0.023 0.000 1.063 16 M CA 1.062 56.355 55.300 -0.011 0.000 1.110 16 M CB -0.270 32.370 32.600 0.066 0.000 1.374 16 M HN 0.301 nan 8.290 nan 0.000 0.411 17 F N 1.245 121.067 119.950 -0.213 0.000 2.134 17 F HA -0.191 4.326 4.527 -0.017 0.000 0.299 17 F C 1.898 177.509 175.800 -0.315 0.000 1.097 17 F CA 1.337 59.185 58.000 -0.254 0.000 1.264 17 F CB -0.249 38.470 39.000 -0.469 0.000 1.001 17 F HN -0.028 nan 8.300 nan 0.000 0.479 18 I N 1.025 121.115 120.570 -0.801 0.000 2.315 18 I HA -0.246 3.914 4.170 -0.017 0.000 0.248 18 I C 2.398 178.231 176.117 -0.473 0.000 1.117 18 I CA 1.433 62.246 61.300 -0.811 0.000 1.404 18 I CB -1.449 36.123 38.000 -0.714 0.000 1.071 18 I HN 0.268 nan 8.210 nan 0.000 0.419 19 K N 1.050 121.264 120.400 -0.311 0.000 2.057 19 K HA -0.202 4.108 4.320 -0.017 0.000 0.207 19 K C 1.660 178.169 176.600 -0.151 0.000 1.049 19 K CA 1.669 57.847 56.287 -0.182 0.000 0.931 19 K CB 0.041 32.475 32.500 -0.110 0.000 0.714 19 K HN 0.142 nan 8.250 nan 0.000 0.440 20 D N 0.821 121.135 120.400 -0.143 0.000 2.117 20 D HA -0.168 4.463 4.640 -0.017 0.000 0.197 20 D C 1.846 178.078 176.300 -0.114 0.000 0.987 20 D CA 0.882 54.838 54.000 -0.073 0.000 0.829 20 D CB -0.194 40.616 40.800 0.016 0.000 0.961 20 D HN 0.190 nan 8.370 nan 0.000 0.460 21 L N 1.098 122.161 121.223 -0.266 0.000 2.056 21 L HA -0.089 4.241 4.340 -0.017 0.000 0.207 21 L C 2.128 178.891 176.870 -0.178 0.000 1.078 21 L CA 1.584 56.266 54.840 -0.264 0.000 0.749 21 L CB -0.312 41.441 42.059 -0.510 0.000 0.901 21 L HN -0.154 nan 8.230 nan 0.000 0.433 22 R N 0.303 120.687 120.500 -0.192 0.000 2.080 22 R HA -0.163 4.167 4.340 -0.017 0.000 0.236 22 R C 1.465 177.727 176.300 -0.062 0.000 1.137 22 R CA 1.756 57.778 56.100 -0.130 0.000 0.943 22 R CB -0.698 29.520 30.300 -0.137 0.000 0.846 22 R HN 0.674 nan 8.270 nan 0.000 0.431 23 N N -0.154 118.519 118.700 -0.044 0.000 2.314 23 N HA 0.059 4.789 4.740 -0.017 0.000 0.200 23 N C 0.801 176.320 175.510 0.016 0.000 1.135 23 N CA 0.609 53.666 53.050 0.011 0.000 0.835 23 N CB 0.430 38.929 38.487 0.022 0.000 0.989 23 N HN 0.109 nan 8.380 nan 0.000 0.478 24 A N 0.050 122.867 122.820 -0.005 0.000 2.169 24 A HA 0.242 4.552 4.320 -0.017 0.000 0.212 24 A C 0.552 178.141 177.584 0.009 0.000 1.153 24 A CA 0.015 52.056 52.037 0.006 0.000 0.756 24 A CB -0.178 18.826 19.000 0.007 0.000 0.813 24 A HN 0.306 nan 8.150 nan 0.000 0.471 25 L N 2.141 123.372 121.223 0.014 0.000 2.265 25 L HA 0.326 4.656 4.340 -0.017 0.000 0.288 25 L C -2.233 174.685 176.870 0.081 0.000 1.058 25 L CA -2.000 52.855 54.840 0.025 0.000 0.809 25 L CB 1.221 43.285 42.059 0.007 0.000 1.179 25 L HN 0.108 nan 8.230 nan 0.000 0.429 26 P HA 0.315 nan 4.420 nan 0.000 0.282 26 P C -1.493 175.855 177.300 0.081 0.000 1.249 26 P CA -0.278 62.829 63.100 0.013 0.000 0.806 26 P CB 1.090 32.763 31.700 -0.044 0.000 0.984 27 H N -2.774 116.274 119.070 -0.036 0.000 3.046 27 H HA 0.507 5.053 4.556 -0.017 0.000 0.363 27 H C 0.370 175.678 175.328 -0.034 0.000 1.203 27 H CA -0.734 55.293 56.048 -0.035 0.000 1.169 27 H CB 0.492 30.236 29.762 -0.030 0.000 1.851 27 H HN 0.245 nan 8.280 nan 0.000 0.546 28 T N -0.763 113.785 114.554 -0.009 0.000 3.021 28 T HA 0.079 4.419 4.350 -0.017 0.000 0.245 28 T C 0.529 175.243 174.700 0.025 0.000 1.028 28 T CA 0.704 62.774 62.100 -0.051 0.000 1.139 28 T CB -0.006 68.840 68.868 -0.037 0.000 0.884 28 T HN 0.801 nan 8.240 nan 0.000 0.457 29 E N 0.478 120.739 120.200 0.101 0.000 2.423 29 E HA 0.642 4.982 4.350 -0.017 0.000 0.269 29 E C -1.686 174.975 176.600 0.101 0.000 0.948 29 E CA -1.253 55.198 56.400 0.086 0.000 0.802 29 E CB 1.705 31.413 29.700 0.014 0.000 1.339 29 E HN 0.036 nan 8.360 nan 0.000 0.445 30 K N 0.392 120.811 120.400 0.031 0.000 2.316 30 K HA 0.521 4.831 4.320 -0.017 0.000 0.251 30 K C -1.409 175.161 176.600 -0.050 0.000 0.934 30 K CA -0.878 55.400 56.287 -0.016 0.000 0.802 30 K CB 2.562 35.054 32.500 -0.014 0.000 1.171 30 K HN 0.273 nan 8.250 nan 0.000 0.426 31 V N 4.013 123.901 119.914 -0.045 0.000 2.378 31 V HA 0.182 4.292 4.120 -0.017 0.000 0.288 31 V C -0.802 175.314 176.094 0.035 0.000 1.016 31 V CA -0.613 61.642 62.300 -0.075 0.000 0.840 31 V CB 0.458 32.268 31.823 -0.022 0.000 0.994 31 V HN 0.775 nan 8.190 nan 0.000 0.431 32 Y N 4.079 124.380 120.300 0.003 0.000 3.396 32 Y HA -0.284 4.256 4.550 -0.017 0.000 0.214 32 Y C 1.291 177.194 175.900 0.006 0.000 1.203 32 Y CA 0.982 59.089 58.100 0.012 0.000 1.401 32 Y CB -1.817 36.660 38.460 0.029 0.000 1.409 32 Y HN 1.008 nan 8.280 nan 0.000 0.594 33 N N -1.192 117.551 118.700 0.072 0.000 2.882 33 N HA -0.199 4.532 4.740 -0.017 0.000 0.249 33 N C -0.971 174.550 175.510 0.018 0.000 1.079 33 N CA 1.255 54.330 53.050 0.041 0.000 0.800 33 N CB -1.060 37.462 38.487 0.058 0.000 1.124 33 N HN 0.617 nan 8.380 nan 0.000 0.557 34 I N 0.185 120.763 120.570 0.013 0.000 2.418 34 I HA 0.395 4.555 4.170 -0.017 0.000 0.287 34 I C -2.209 173.854 176.117 -0.089 0.000 1.008 34 I CA -2.079 59.204 61.300 -0.027 0.000 1.104 34 I CB 1.947 39.955 38.000 0.014 0.000 1.264 34 I HN -0.172 nan 8.210 nan 0.000 0.438 35 P HA -0.032 nan 4.420 nan 0.000 0.260 35 P C -0.804 176.392 177.300 -0.172 0.000 1.172 35 P CA -0.030 62.846 63.100 -0.375 0.000 0.760 35 P CB 0.405 31.734 31.700 -0.620 0.000 0.773 36 L N 5.514 126.683 121.223 -0.089 0.000 2.265 36 L HA 0.303 4.633 4.340 -0.017 0.000 0.289 36 L C -0.546 176.331 176.870 0.012 0.000 1.033 36 L CA -0.354 54.465 54.840 -0.035 0.000 0.814 36 L CB 0.242 42.285 42.059 -0.027 0.000 1.203 36 L HN 0.205 nan 8.230 nan 0.000 0.423 37 L N 4.896 126.120 121.223 0.001 0.000 2.473 37 L HA 0.188 4.518 4.340 -0.017 0.000 0.268 37 L C 0.153 177.019 176.870 -0.007 0.000 1.215 37 L CA -0.318 54.533 54.840 0.019 0.000 0.823 37 L CB 0.291 42.365 42.059 0.025 0.000 1.099 37 L HN 0.543 nan 8.230 nan 0.000 0.483 38 L N 2.649 123.866 121.223 -0.011 0.000 2.467 38 L HA 0.067 4.397 4.340 -0.017 0.000 0.270 38 L C -1.357 175.483 176.870 -0.051 0.000 1.205 38 L CA -1.281 53.539 54.840 -0.032 0.000 0.828 38 L CB 0.178 42.210 42.059 -0.044 0.000 1.101 38 L HN 0.461 nan 8.230 nan 0.000 0.479 39 P HA -0.062 nan 4.420 nan 0.000 0.217 39 P C -0.310 176.953 177.300 -0.061 0.000 1.151 39 P CA 0.756 63.822 63.100 -0.056 0.000 0.828 39 P CB 0.304 31.975 31.700 -0.049 0.000 0.788 40 S N -3.006 112.654 115.700 -0.067 0.000 2.587 40 S HA 0.589 5.049 4.470 -0.017 0.000 0.269 40 S C -1.331 173.209 174.600 -0.100 0.000 1.154 40 S CA -0.813 57.337 58.200 -0.083 0.000 0.824 40 S CB 1.634 64.793 63.200 -0.068 0.000 1.118 40 S HN -0.211 nan 8.310 nan 0.000 0.462 41 V N 0.853 120.684 119.914 -0.138 0.000 2.851 41 V HA 0.682 4.792 4.120 -0.017 0.000 0.307 41 V C -0.347 175.628 176.094 -0.197 0.000 1.129 41 V CA -0.608 61.595 62.300 -0.160 0.000 0.932 41 V CB 2.024 33.730 31.823 -0.194 0.000 1.024 41 V HN 0.976 nan 8.190 nan 0.000 0.426 42 S N 2.123 117.724 115.700 -0.166 0.000 2.565 42 S HA 0.857 5.317 4.470 -0.017 0.000 0.290 42 S C 0.558 175.016 174.600 -0.236 0.000 1.150 42 S CA 0.552 58.649 58.200 -0.172 0.000 1.058 42 S CB 1.521 64.664 63.200 -0.094 0.000 1.032 42 S HN 1.823 nan 8.310 nan 0.000 0.510 43 G N 1.971 110.560 108.800 -0.352 0.000 2.525 43 G HA2 -0.098 3.852 3.960 -0.017 0.000 0.248 43 G HA3 -0.098 3.852 3.960 -0.017 0.000 0.248 43 G C 0.745 175.200 174.900 -0.741 0.000 1.238 43 G CA 0.051 44.840 45.100 -0.518 0.000 0.926 43 G HN 1.235 nan 8.290 nan 0.000 0.574 44 A N -0.002 122.613 122.820 -0.343 0.000 2.206 44 A HA 0.475 4.785 4.320 -0.017 0.000 0.211 44 A C 2.520 180.061 177.584 -0.072 0.000 1.158 44 A CA 1.850 53.839 52.037 -0.080 0.000 0.761 44 A CB -0.612 18.470 19.000 0.136 0.000 0.801 44 A HN 2.197 nan 8.150 nan 0.000 0.473 45 G N -0.658 108.046 108.800 -0.161 0.000 2.744 45 G HA2 -0.106 3.844 3.960 -0.017 0.000 0.211 45 G HA3 -0.106 3.844 3.960 -0.017 0.000 0.211 45 G C 1.446 176.204 174.900 -0.236 0.000 1.143 45 G CA 0.557 45.572 45.100 -0.142 0.000 0.788 45 G HN 0.536 nan 8.290 nan 0.000 0.534 46 R N -0.842 119.383 120.500 -0.459 0.000 2.276 46 R HA 0.110 4.440 4.340 -0.017 0.000 0.203 46 R C -0.468 175.374 176.300 -0.763 0.000 1.017 46 R CA 0.188 55.862 56.100 -0.710 0.000 1.010 46 R CB -0.008 29.653 30.300 -1.065 0.000 0.900 46 R HN 0.352 nan 8.270 nan 0.000 0.469 47 Y N -0.157 120.102 120.300 -0.068 0.000 2.409 47 Y HA 0.341 4.881 4.550 -0.016 0.000 0.343 47 Y C -0.550 175.337 175.900 -0.022 0.000 0.973 47 Y CA -1.459 56.621 58.100 -0.035 0.000 1.064 47 Y CB 1.587 40.023 38.460 -0.040 0.000 1.207 47 Y HN -0.153 nan 8.280 nan 0.000 0.452 48 L N 4.259 125.568 121.223 0.144 0.000 2.317 48 L HA 0.630 4.960 4.340 -0.017 0.000 0.281 48 L C -1.423 175.498 176.870 0.086 0.000 1.024 48 L CA -0.518 54.377 54.840 0.091 0.000 0.810 48 L CB 0.900 42.997 42.059 0.063 0.000 1.240 48 L HN 0.602 nan 8.230 nan 0.000 0.427 49 L N 6.141 127.392 121.223 0.046 0.000 2.272 49 L HA 0.480 4.810 4.340 -0.017 0.000 0.289 49 L C -0.392 176.404 176.870 -0.124 0.000 1.032 49 L CA -0.312 54.513 54.840 -0.026 0.000 0.810 49 L CB 1.336 43.368 42.059 -0.044 0.000 1.205 49 L HN 0.627 nan 8.230 nan 0.000 0.422 50 M N 3.506 123.054 119.600 -0.087 0.000 2.129 50 M HA 0.359 4.829 4.480 -0.017 0.000 0.348 50 M C -0.747 175.440 176.300 -0.188 0.000 1.116 50 M CA -0.526 54.755 55.300 -0.030 0.000 1.022 50 M CB 1.094 33.784 32.600 0.150 0.000 1.599 50 M HN 0.428 nan 8.290 nan 0.000 0.449 51 H N 5.068 124.220 119.070 0.136 0.000 2.594 51 H HA 0.468 5.014 4.556 -0.017 0.000 0.304 51 H C -0.809 174.485 175.328 -0.057 0.000 1.068 51 H CA -0.262 55.784 56.048 -0.004 0.000 1.308 51 H CB 0.813 30.623 29.762 0.080 0.000 1.409 51 H HN 0.574 nan 8.280 nan 0.000 0.460 52 L N 4.158 125.295 121.223 -0.143 0.000 2.317 52 L HA 0.392 4.722 4.340 -0.017 0.000 0.281 52 L C -0.525 176.128 176.870 -0.362 0.000 1.024 52 L CA -0.641 54.125 54.840 -0.123 0.000 0.810 52 L CB 1.046 43.070 42.059 -0.059 0.000 1.240 52 L HN 0.387 nan 8.230 nan 0.000 0.427 53 F N 1.860 121.755 119.950 -0.092 0.000 2.449 53 F HA 0.333 4.850 4.527 -0.015 0.000 0.342 53 F C 0.491 176.212 175.800 -0.132 0.000 1.127 53 F CA -1.047 56.892 58.000 -0.102 0.000 0.975 53 F CB 1.350 40.281 39.000 -0.114 0.000 1.146 53 F HN 0.541 nan 8.300 nan 0.000 0.444 54 N N 2.048 120.778 118.700 0.051 0.000 2.347 54 N HA -0.070 4.660 4.740 -0.017 0.000 0.253 54 N C 0.920 176.478 175.510 0.080 0.000 1.274 54 N CA -0.331 52.744 53.050 0.042 0.000 0.941 54 N CB 0.090 38.593 38.487 0.027 0.000 1.200 54 N HN 0.673 nan 8.380 nan 0.000 0.514 55 Y N -0.407 119.874 120.300 -0.033 0.000 2.193 55 Y HA -0.209 4.331 4.550 -0.016 0.000 0.285 55 Y C 0.997 176.889 175.900 -0.013 0.000 1.166 55 Y CA 2.112 60.194 58.100 -0.030 0.000 1.181 55 Y CB -0.126 38.320 38.460 -0.022 0.000 0.976 55 Y HN 0.543 nan 8.280 nan 0.000 0.520 56 D N -0.943 119.510 120.400 0.088 0.000 2.349 56 D HA 0.090 4.720 4.640 -0.017 0.000 0.224 56 D C 1.809 178.104 176.300 -0.009 0.000 1.029 56 D CA 1.161 55.173 54.000 0.020 0.000 0.879 56 D CB -0.132 40.720 40.800 0.087 0.000 0.906 56 D HN 0.548 nan 8.370 nan 0.000 0.528 57 G N 0.894 109.704 108.800 0.017 0.000 2.176 57 G HA2 -0.263 3.687 3.960 -0.017 0.000 0.253 57 G HA3 -0.263 3.687 3.960 -0.017 0.000 0.253 57 G C 0.353 175.353 174.900 0.166 0.000 0.979 57 G CA -0.338 44.813 45.100 0.085 0.000 0.641 57 G HN 0.197 nan 8.290 nan 0.000 0.530 58 N N 0.396 119.147 118.700 0.085 0.000 2.415 58 N HA 0.496 5.226 4.740 -0.017 0.000 0.248 58 N C 0.108 175.588 175.510 -0.050 0.000 1.271 58 N CA 1.096 54.163 53.050 0.029 0.000 0.913 58 N CB 1.120 39.601 38.487 -0.010 0.000 1.129 58 N HN 0.294 nan 8.380 nan 0.000 0.444 59 T N -0.017 114.441 114.554 -0.159 0.000 2.903 59 T HA 0.726 5.067 4.350 -0.017 0.000 0.299 59 T C -0.849 173.694 174.700 -0.263 0.000 1.093 59 T CA -0.749 61.115 62.100 -0.393 0.000 1.002 59 T CB 0.548 68.980 68.868 -0.728 0.000 1.127 59 T HN 0.435 nan 8.240 nan 0.000 0.488 60 I N 0.121 120.528 120.570 -0.272 0.000 2.730 60 I HA 0.765 4.925 4.170 -0.017 0.000 0.298 60 I C -0.777 175.263 176.117 -0.128 0.000 1.089 60 I CA -0.804 60.399 61.300 -0.161 0.000 1.041 60 I CB 2.669 40.590 38.000 -0.131 0.000 1.235 60 I HN 0.410 nan 8.210 nan 0.000 0.423 61 T N 4.206 118.715 114.554 -0.074 0.000 2.792 61 T HA 0.583 4.924 4.350 -0.017 0.000 0.280 61 T C -0.415 174.343 174.700 0.098 0.000 0.990 61 T CA -0.474 61.627 62.100 0.001 0.000 0.960 61 T CB 1.722 70.662 68.868 0.119 0.000 0.939 61 T HN 0.420 nan 8.240 nan 0.000 0.439 62 V N 2.652 122.650 119.914 0.141 0.000 2.459 62 V HA 0.762 4.872 4.120 -0.017 0.000 0.295 62 V C 0.158 176.408 176.094 0.260 0.000 1.029 62 V CA -0.989 61.445 62.300 0.222 0.000 0.874 62 V CB 1.561 33.467 31.823 0.137 0.000 0.985 62 V HN 1.064 nan 8.190 nan 0.000 0.438 63 A N 4.770 127.774 122.820 0.307 0.000 2.292 63 A HA 0.815 5.125 4.320 -0.017 0.000 0.319 63 A C -0.701 177.008 177.584 0.209 0.000 1.206 63 A CA -0.445 51.694 52.037 0.169 0.000 0.835 63 A CB 1.113 20.090 19.000 -0.040 0.000 1.164 63 A HN 0.670 nan 8.150 nan 0.000 0.505 64 V N 3.021 123.063 119.914 0.213 0.000 2.487 64 V HA 0.235 4.345 4.120 -0.017 0.000 0.298 64 V C -0.452 175.799 176.094 0.263 0.000 1.028 64 V CA -0.782 61.651 62.300 0.221 0.000 0.860 64 V CB 1.854 33.763 31.823 0.144 0.000 0.991 64 V HN 0.959 nan 8.190 nan 0.000 0.427 65 D N 3.273 123.837 120.400 0.274 0.000 2.339 65 D HA 0.063 4.693 4.640 -0.017 0.000 0.256 65 D C 1.151 177.461 176.300 0.018 0.000 1.214 65 D CA -0.011 54.095 54.000 0.178 0.000 0.877 65 D CB 1.955 42.869 40.800 0.189 0.000 1.111 65 D HN 0.481 nan 8.370 nan 0.000 0.478 66 V N 2.190 122.071 119.914 -0.055 0.000 3.078 66 V HA -0.130 3.980 4.120 -0.017 0.000 0.265 66 V C 1.848 177.905 176.094 -0.061 0.000 1.122 66 V CA 1.877 64.144 62.300 -0.055 0.000 1.141 66 V CB -1.124 30.661 31.823 -0.064 0.000 0.735 66 V HN 0.648 nan 8.190 nan 0.000 0.498 67 T N -1.007 113.492 114.554 -0.090 0.000 3.067 67 T HA 0.031 4.371 4.350 -0.017 0.000 0.261 67 T C 1.234 175.889 174.700 -0.075 0.000 1.110 67 T CA 1.114 63.166 62.100 -0.081 0.000 1.113 67 T CB -0.406 68.402 68.868 -0.101 0.000 0.917 67 T HN 0.718 nan 8.240 nan 0.000 0.499 68 N N -0.416 118.208 118.700 -0.126 0.000 2.036 68 N HA 0.107 4.837 4.740 -0.017 0.000 0.228 68 N C 0.432 175.791 175.510 -0.252 0.000 1.368 68 N CA 0.370 53.295 53.050 -0.209 0.000 0.846 68 N CB 0.229 38.323 38.487 -0.655 0.000 1.145 68 N HN 0.307 nan 8.380 nan 0.000 0.502 69 V N -0.492 119.343 119.914 -0.131 0.000 4.349 69 V HA -0.276 3.834 4.120 -0.017 0.000 0.247 69 V C -0.731 175.421 176.094 0.097 0.000 0.442 69 V CA 0.976 63.241 62.300 -0.058 0.000 0.865 69 V CB -3.110 28.620 31.823 -0.155 0.000 0.887 69 V HN 0.270 nan 8.190 nan 0.000 1.302 70 Y N -0.124 120.218 120.300 0.071 0.000 2.319 70 Y HA 0.582 5.123 4.550 -0.015 0.000 0.328 70 Y C 0.941 176.930 175.900 0.148 0.000 1.133 70 Y CA -1.999 56.150 58.100 0.081 0.000 1.265 70 Y CB 0.474 38.991 38.460 0.095 0.000 1.218 70 Y HN 0.244 nan 8.280 nan 0.000 0.508 71 I N 4.665 125.441 120.570 0.342 0.000 2.471 71 I HA -0.041 4.119 4.170 -0.017 0.000 0.286 71 I C 1.025 177.439 176.117 0.495 0.000 1.079 71 I CA 0.030 61.549 61.300 0.365 0.000 1.398 71 I CB 0.809 39.015 38.000 0.342 0.000 1.403 71 I HN 0.636 nan 8.210 nan 0.000 0.530 72 M N 4.267 124.122 119.600 0.424 0.000 2.552 72 M HA 0.283 4.753 4.480 -0.017 0.000 0.264 72 M C 0.856 177.377 176.300 0.368 0.000 1.159 72 M CA 0.417 55.995 55.300 0.463 0.000 1.176 72 M CB -0.191 32.615 32.600 0.343 0.000 1.327 72 M HN 0.765 nan 8.290 nan 0.000 0.481 73 G N -0.409 108.487 108.800 0.159 0.000 2.342 73 G HA2 0.486 4.436 3.960 -0.017 0.000 0.297 73 G HA3 0.486 4.436 3.960 -0.017 0.000 0.297 73 G C -2.218 172.692 174.900 0.016 0.000 1.313 73 G CA -0.688 44.273 45.100 -0.233 0.000 0.830 73 G HN 0.317 nan 8.290 nan 0.000 0.506 74 Y N -2.086 118.024 120.300 -0.316 0.000 2.638 74 Y HA 0.825 5.365 4.550 -0.018 0.000 0.335 74 Y C -1.609 173.883 175.900 -0.680 0.000 1.155 74 Y CA -1.605 56.307 58.100 -0.313 0.000 1.046 74 Y CB 1.889 40.223 38.460 -0.211 0.000 1.303 74 Y HN 0.802 nan 8.280 nan 0.000 0.460 75 L N 2.618 123.389 121.223 -0.753 0.000 2.333 75 L HA 0.957 5.287 4.340 -0.017 0.000 0.280 75 L C -1.101 175.625 176.870 -0.240 0.000 1.004 75 L CA -0.777 53.602 54.840 -0.769 0.000 0.820 75 L CB 1.595 42.960 42.059 -1.156 0.000 1.247 75 L HN 0.949 nan 8.230 nan 0.000 0.416 76 A N 5.885 128.664 122.820 -0.067 0.000 2.363 76 A HA 0.659 4.969 4.320 -0.017 0.000 0.296 76 A C 0.278 177.864 177.584 0.003 0.000 1.237 76 A CA -0.233 51.817 52.037 0.022 0.000 0.773 76 A CB 0.358 19.438 19.000 0.133 0.000 1.153 76 A HN 1.058 nan 8.150 nan 0.000 0.473 77 L N 0.973 122.174 121.223 -0.037 0.000 5.495 77 L HA -0.342 3.988 4.340 -0.017 0.000 0.053 77 L C 1.794 178.636 176.870 -0.047 0.000 3.054 77 L CA 2.513 57.338 54.840 -0.026 0.000 1.426 77 L CB -0.821 41.242 42.059 0.007 0.000 3.005 77 L HN 0.998 nan 8.230 nan 0.000 0.998 78 T N -2.892 111.636 114.554 -0.043 0.000 3.092 78 T HA 0.243 4.583 4.350 -0.017 0.000 0.258 78 T C 0.286 174.916 174.700 -0.117 0.000 1.031 78 T CA 0.517 62.580 62.100 -0.062 0.000 0.925 78 T CB -0.138 68.708 68.868 -0.038 0.000 1.036 78 T HN 0.442 nan 8.240 nan 0.000 0.544 79 T N 3.031 117.488 114.554 -0.161 0.000 2.797 79 T HA 0.601 4.941 4.350 -0.017 0.000 0.279 79 T C -0.006 174.392 174.700 -0.503 0.000 0.991 79 T CA -0.698 61.195 62.100 -0.345 0.000 0.979 79 T CB 1.601 70.217 68.868 -0.419 0.000 0.943 79 T HN 0.469 nan 8.240 nan 0.000 0.444 80 S N 2.483 117.845 115.700 -0.564 0.000 2.617 80 S HA 0.742 5.202 4.470 -0.017 0.000 0.283 80 S C -1.286 172.751 174.600 -0.939 0.000 1.189 80 S CA -0.780 57.035 58.200 -0.640 0.000 1.036 80 S CB 0.642 63.706 63.200 -0.225 0.000 1.014 80 S HN 0.626 nan 8.310 nan 0.000 0.522 81 Y N 0.143 119.882 120.300 -0.935 0.000 2.421 81 Y HA 0.672 5.217 4.550 -0.009 0.000 0.339 81 Y C -0.981 174.309 175.900 -1.017 0.000 0.996 81 Y CA -0.948 56.623 58.100 -0.883 0.000 1.046 81 Y CB 1.615 39.346 38.460 -1.215 0.000 1.226 81 Y HN 0.678 nan 8.280 nan 0.000 0.445 82 F N 1.951 121.761 119.950 -0.233 0.000 2.565 82 F HA 0.529 5.048 4.527 -0.014 0.000 0.313 82 F C -0.648 175.066 175.800 -0.144 0.000 1.091 82 F CA -1.249 56.652 58.000 -0.165 0.000 0.915 82 F CB 1.200 40.162 39.000 -0.064 0.000 1.208 82 F HN 0.252 nan 8.300 nan 0.000 0.453 83 F N 1.084 121.187 119.950 0.255 0.000 2.545 83 F HA 0.071 4.585 4.527 -0.021 0.000 0.348 83 F C 1.172 177.051 175.800 0.132 0.000 1.163 83 F CA -0.253 57.854 58.000 0.178 0.000 1.331 83 F CB 0.261 39.378 39.000 0.196 0.000 1.138 83 F HN 0.349 nan 8.300 nan 0.000 0.602 84 N N 2.950 121.840 118.700 0.317 0.000 2.971 84 N HA 0.060 4.790 4.740 -0.017 0.000 0.294 84 N C -1.089 174.524 175.510 0.173 0.000 1.210 84 N CA -0.038 53.119 53.050 0.178 0.000 1.157 84 N CB -0.663 37.890 38.487 0.110 0.000 1.450 84 N HN 0.675 nan 8.380 nan 0.000 0.527 85 E N 0.584 120.892 120.200 0.181 0.000 2.372 85 E HA 0.343 4.683 4.350 -0.017 0.000 0.279 85 E C -2.541 174.131 176.600 0.120 0.000 0.946 85 E CA -1.771 54.712 56.400 0.138 0.000 0.769 85 E CB 1.228 31.009 29.700 0.135 0.000 1.230 85 E HN -0.074 nan 8.360 nan 0.000 0.442 86 P HA -0.234 nan 4.420 nan 0.000 0.216 86 P C 1.299 178.657 177.300 0.096 0.000 1.153 86 P CA 2.493 65.638 63.100 0.076 0.000 0.858 86 P CB 0.055 31.795 31.700 0.067 0.000 0.789 87 A N -0.070 122.829 122.820 0.132 0.000 1.908 87 A HA -0.175 4.135 4.320 -0.017 0.000 0.218 87 A C 2.327 180.021 177.584 0.183 0.000 1.181 87 A CA 2.335 54.477 52.037 0.175 0.000 0.627 87 A CB -1.574 17.555 19.000 0.216 0.000 0.818 87 A HN 0.229 nan 8.150 nan 0.000 0.445 88 A N -0.769 122.167 122.820 0.194 0.000 1.968 88 A HA -0.072 4.238 4.320 -0.017 0.000 0.217 88 A C 1.827 179.397 177.584 -0.024 0.000 1.169 88 A CA 1.849 54.014 52.037 0.212 0.000 0.638 88 A CB -0.514 18.719 19.000 0.388 0.000 0.812 88 A HN 0.481 nan 8.150 nan 0.000 0.446 89 D N -0.558 119.819 120.400 -0.038 0.000 2.144 89 D HA -0.120 4.511 4.640 -0.017 0.000 0.200 89 D C 1.786 177.999 176.300 -0.144 0.000 0.978 89 D CA 1.038 54.945 54.000 -0.156 0.000 0.833 89 D CB -0.136 40.622 40.800 -0.070 0.000 0.961 89 D HN 0.270 nan 8.370 nan 0.000 0.470 90 L N 0.485 121.699 121.223 -0.015 0.000 2.017 90 L HA -0.065 4.266 4.340 -0.017 0.000 0.208 90 L C 2.129 179.056 176.870 0.095 0.000 1.073 90 L CA 2.160 57.044 54.840 0.074 0.000 0.745 90 L CB -0.919 41.239 42.059 0.165 0.000 0.894 90 L HN 0.036 nan 8.230 nan 0.000 0.432 91 A N -0.659 122.155 122.820 -0.011 0.000 1.940 91 A HA -0.265 4.045 4.320 -0.017 0.000 0.219 91 A C 2.474 179.831 177.584 -0.378 0.000 1.176 91 A CA 2.186 54.024 52.037 -0.332 0.000 0.631 91 A CB -1.286 17.422 19.000 -0.487 0.000 0.814 91 A HN 0.712 nan 8.150 nan 0.000 0.446 92 S N 0.337 115.661 115.700 -0.628 0.000 2.469 92 S HA -0.235 4.225 4.470 -0.017 0.000 0.238 92 S C 1.729 176.078 174.600 -0.418 0.000 0.998 92 S CA 1.289 58.954 58.200 -0.892 0.000 0.957 92 S CB -0.569 61.866 63.200 -1.275 0.000 0.764 92 S HN 0.853 nan 8.310 nan 0.000 0.514 93 Q N -1.052 118.550 119.800 -0.330 0.000 2.320 93 Q HA 0.154 4.484 4.340 -0.017 0.000 0.201 93 Q C 0.593 176.259 176.000 -0.556 0.000 0.910 93 Q CA 0.203 55.764 55.803 -0.403 0.000 0.946 93 Q CB -0.260 28.223 28.738 -0.424 0.000 1.062 93 Q HN 0.701 nan 8.270 nan 0.000 0.503 94 Y N -0.051 120.172 120.300 -0.129 0.000 2.652 94 Y HA 0.198 4.738 4.550 -0.017 0.000 0.275 94 Y C 1.005 176.834 175.900 -0.118 0.000 1.133 94 Y CA -0.175 57.883 58.100 -0.070 0.000 1.246 94 Y CB 1.007 39.489 38.460 0.038 0.000 1.334 94 Y HN 0.104 nan 8.280 nan 0.000 0.493 95 V N -3.716 116.134 119.914 -0.106 0.000 2.850 95 V HA 0.455 4.565 4.120 -0.017 0.000 0.315 95 V C -0.211 175.780 176.094 -0.171 0.000 1.064 95 V CA -1.597 60.513 62.300 -0.316 0.000 0.979 95 V CB 1.133 32.481 31.823 -0.792 0.000 1.039 95 V HN 0.315 nan 8.190 nan 0.000 0.452 96 F N 0.362 120.375 119.950 0.105 0.000 3.074 96 F HA -0.143 4.376 4.527 -0.014 0.000 0.287 96 F C 1.332 177.165 175.800 0.055 0.000 0.932 96 F CA 0.737 58.785 58.000 0.081 0.000 0.995 96 F CB -1.896 37.158 39.000 0.091 0.000 0.966 96 F HN 0.688 nan 8.300 nan 0.000 0.721 97 R N 0.163 120.756 120.500 0.155 0.000 2.115 97 R HA -0.055 4.275 4.340 -0.017 0.000 0.230 97 R C 1.932 178.270 176.300 0.064 0.000 1.111 97 R CA 1.408 57.550 56.100 0.070 0.000 0.976 97 R CB -0.709 29.608 30.300 0.029 0.000 0.870 97 R HN 0.538 nan 8.270 nan 0.000 0.445 98 S N 0.170 115.920 115.700 0.084 0.000 2.631 98 S HA 0.291 4.751 4.470 -0.017 0.000 0.217 98 S C 0.846 175.468 174.600 0.037 0.000 0.958 98 S CA -0.126 58.106 58.200 0.053 0.000 0.920 98 S CB 0.049 63.282 63.200 0.056 0.000 0.776 98 S HN 0.258 nan 8.310 nan 0.000 0.517 99 A N 1.964 124.811 122.820 0.045 0.000 2.511 99 A HA 0.358 4.668 4.320 -0.017 0.000 0.242 99 A C 1.317 178.881 177.584 -0.032 0.000 1.069 99 A CA -0.447 51.584 52.037 -0.011 0.000 0.763 99 A CB 0.155 19.136 19.000 -0.031 0.000 1.001 99 A HN 0.487 nan 8.150 nan 0.000 0.498 100 R N 0.520 120.990 120.500 -0.050 0.000 2.081 100 R HA -0.096 4.234 4.340 -0.017 0.000 0.235 100 R C 0.672 176.927 176.300 -0.074 0.000 1.131 100 R CA 1.859 57.928 56.100 -0.052 0.000 0.960 100 R CB -0.098 30.174 30.300 -0.047 0.000 0.856 100 R HN 0.887 nan 8.270 nan 0.000 0.436 101 R N 0.123 120.554 120.500 -0.115 0.000 2.771 101 R HA 0.378 4.708 4.340 -0.017 0.000 0.274 101 R C -1.416 174.759 176.300 -0.208 0.000 0.987 101 R CA -0.977 55.036 56.100 -0.146 0.000 0.908 101 R CB 1.514 31.722 30.300 -0.154 0.000 1.213 101 R HN -0.228 nan 8.270 nan 0.000 0.468 102 K N 3.301 123.592 120.400 -0.182 0.000 2.358 102 K HA 0.408 4.718 4.320 -0.017 0.000 0.260 102 K C -1.215 175.241 176.600 -0.239 0.000 0.956 102 K CA -0.635 55.544 56.287 -0.180 0.000 0.834 102 K CB 1.256 33.730 32.500 -0.043 0.000 1.102 102 K HN 0.639 nan 8.250 nan 0.000 0.431 103 I N 3.040 123.373 120.570 -0.395 0.000 2.412 103 I HA 0.173 4.333 4.170 -0.017 0.000 0.296 103 I C -0.196 175.805 176.117 -0.195 0.000 0.987 103 I CA -0.639 60.444 61.300 -0.361 0.000 1.180 103 I CB 2.221 39.865 38.000 -0.594 0.000 1.340 103 I HN 0.578 nan 8.210 nan 0.000 0.455 104 T N 7.166 121.652 114.554 -0.113 0.000 2.733 104 T HA 0.431 4.771 4.350 -0.017 0.000 0.294 104 T C 0.155 174.813 174.700 -0.070 0.000 0.956 104 T CA -0.522 61.554 62.100 -0.039 0.000 0.987 104 T CB 0.290 69.151 68.868 -0.011 0.000 0.920 104 T HN 0.258 nan 8.240 nan 0.000 0.470 105 L N 5.705 126.878 121.223 -0.084 0.000 2.506 105 L HA 0.174 4.504 4.340 -0.017 0.000 0.281 105 L C -1.223 175.463 176.870 -0.306 0.000 1.228 105 L CA -1.470 53.239 54.840 -0.218 0.000 0.850 105 L CB 0.173 42.031 42.059 -0.334 0.000 1.110 105 L HN 0.431 nan 8.230 nan 0.000 0.496 106 P HA 0.081 nan 4.420 nan 0.000 0.243 106 P C -1.420 175.816 177.300 -0.107 0.000 1.668 106 P CA 0.271 63.261 63.100 -0.184 0.000 0.898 106 P CB -0.359 31.327 31.700 -0.023 0.000 1.637 107 Y N -3.588 116.835 120.300 0.205 0.000 2.677 107 Y HA 0.560 5.096 4.550 -0.022 0.000 0.334 107 Y C 0.076 176.114 175.900 0.229 0.000 1.196 107 Y CA -1.850 56.358 58.100 0.180 0.000 1.059 107 Y CB -0.073 38.484 38.460 0.160 0.000 1.315 107 Y HN -0.136 nan 8.280 nan 0.000 0.455 108 S N -0.589 115.296 115.700 0.308 0.000 2.681 108 S HA 0.579 5.039 4.470 -0.017 0.000 0.270 108 S C 0.905 175.363 174.600 -0.237 0.000 1.209 108 S CA -0.190 58.076 58.200 0.111 0.000 0.988 108 S CB 1.107 64.321 63.200 0.023 0.000 1.006 108 S HN 1.440 nan 8.310 nan 0.000 0.558 109 G N 0.138 108.455 108.800 -0.806 0.000 3.088 109 G HA2 0.113 4.064 3.960 -0.017 0.000 0.212 109 G HA3 0.113 4.064 3.960 -0.017 0.000 0.212 109 G C 0.240 174.694 174.900 -0.744 0.000 1.173 109 G CA -0.360 43.862 45.100 -1.464 0.000 0.779 109 G HN 0.913 nan 8.290 nan 0.000 0.540 110 N N -1.522 116.905 118.700 -0.455 0.000 2.530 110 N HA 0.186 4.916 4.740 -0.017 0.000 0.277 110 N C 0.719 176.095 175.510 -0.223 0.000 1.168 110 N CA -0.740 52.094 53.050 -0.360 0.000 0.979 110 N CB 0.858 39.215 38.487 -0.216 0.000 1.141 110 N HN -0.017 nan 8.380 nan 0.000 0.459 111 Y N -0.122 120.094 120.300 -0.140 0.000 2.102 111 Y HA -0.240 4.298 4.550 -0.020 0.000 0.280 111 Y C 2.243 178.093 175.900 -0.083 0.000 1.178 111 Y CA 1.700 59.742 58.100 -0.097 0.000 1.146 111 Y CB -0.416 38.008 38.460 -0.060 0.000 0.968 111 Y HN 0.764 nan 8.280 nan 0.000 0.504 112 E N -0.108 120.149 120.200 0.094 0.000 2.051 112 E HA -0.218 4.122 4.350 -0.017 0.000 0.192 112 E C 2.308 178.915 176.600 0.010 0.000 0.991 112 E CA 1.162 57.587 56.400 0.042 0.000 0.799 112 E CB 0.055 29.775 29.700 0.034 0.000 0.748 112 E HN 0.394 nan 8.360 nan 0.000 0.449 113 R N 0.142 120.638 120.500 -0.007 0.000 2.092 113 R HA -0.094 4.236 4.340 -0.017 0.000 0.231 113 R C 2.553 178.805 176.300 -0.079 0.000 1.119 113 R CA 0.687 56.782 56.100 -0.009 0.000 0.970 113 R CB -0.517 29.798 30.300 0.025 0.000 0.864 113 R HN 0.301 nan 8.270 nan 0.000 0.440 114 L N 0.942 122.091 121.223 -0.124 0.000 2.093 114 L HA -0.173 4.157 4.340 -0.017 0.000 0.208 114 L C 2.588 179.374 176.870 -0.141 0.000 1.085 114 L CA 1.351 56.061 54.840 -0.217 0.000 0.755 114 L CB -0.352 41.624 42.059 -0.138 0.000 0.904 114 L HN 0.231 nan 8.230 nan 0.000 0.435 115 Q N -0.118 119.652 119.800 -0.050 0.000 2.079 115 Q HA -0.170 4.160 4.340 -0.017 0.000 0.200 115 Q C 2.316 178.292 176.000 -0.040 0.000 0.974 115 Q CA 1.336 57.119 55.803 -0.033 0.000 0.840 115 Q CB -0.039 28.694 28.738 -0.008 0.000 0.898 115 Q HN 0.515 nan 8.270 nan 0.000 0.430 116 I N 0.678 121.229 120.570 -0.032 0.000 2.163 116 I HA -0.300 3.860 4.170 -0.017 0.000 0.243 116 I C 2.431 178.535 176.117 -0.021 0.000 1.085 116 I CA 1.070 62.361 61.300 -0.015 0.000 1.347 116 I CB -0.436 37.569 38.000 0.008 0.000 1.044 116 I HN 0.169 nan 8.210 nan 0.000 0.408 117 A N 0.617 123.400 122.820 -0.061 0.000 1.940 117 A HA -0.161 4.149 4.320 -0.017 0.000 0.219 117 A C 2.477 180.021 177.584 -0.067 0.000 1.176 117 A CA 1.923 53.920 52.037 -0.068 0.000 0.631 117 A CB -0.737 18.100 19.000 -0.271 0.000 0.814 117 A HN 0.462 nan 8.150 nan 0.000 0.446 118 A N -1.991 120.774 122.820 -0.092 0.000 2.016 118 A HA 0.362 4.672 4.320 -0.017 0.000 0.217 118 A C 2.055 179.620 177.584 -0.032 0.000 1.162 118 A CA 1.480 53.480 52.037 -0.061 0.000 0.662 118 A CB -0.902 18.060 19.000 -0.063 0.000 0.812 118 A HN 1.938 nan 8.150 nan 0.000 0.450 119 G N -1.337 107.448 108.800 -0.025 0.000 2.136 119 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.242 119 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.242 119 G C 0.011 174.900 174.900 -0.017 0.000 0.989 119 G CA 0.607 45.698 45.100 -0.015 0.000 0.682 119 G HN 0.619 nan 8.290 nan 0.000 0.522 120 K N 0.203 120.590 120.400 -0.022 0.000 2.543 120 K HA 0.415 4.725 4.320 -0.017 0.000 0.255 120 K C -2.934 173.650 176.600 -0.027 0.000 0.934 120 K CA -1.788 54.485 56.287 -0.023 0.000 0.810 120 K CB 3.384 35.870 32.500 -0.024 0.000 1.315 120 K HN 0.027 nan 8.250 nan 0.000 0.433 121 P HA 0.084 nan 4.420 nan 0.000 0.274 121 P C 0.023 177.294 177.300 -0.047 0.000 1.237 121 P CA -0.357 62.720 63.100 -0.038 0.000 0.793 121 P CB 0.687 32.365 31.700 -0.038 0.000 0.977 122 R N 1.110 121.568 120.500 -0.070 0.000 2.316 122 R HA -0.078 4.252 4.340 -0.017 0.000 0.202 122 R C 0.794 177.050 176.300 -0.074 0.000 1.029 122 R CA 1.031 57.084 56.100 -0.077 0.000 1.018 122 R CB -0.583 29.645 30.300 -0.122 0.000 0.888 122 R HN 0.268 nan 8.270 nan 0.000 0.471 123 E N 1.561 121.719 120.200 -0.070 0.000 2.160 123 E HA -0.114 4.226 4.350 -0.017 0.000 0.195 123 E C 1.044 177.620 176.600 -0.041 0.000 0.991 123 E CA 1.384 57.751 56.400 -0.055 0.000 0.810 123 E CB 0.108 29.779 29.700 -0.048 0.000 0.742 123 E HN 0.400 nan 8.360 nan 0.000 0.466 124 K N -0.149 120.229 120.400 -0.037 0.000 2.358 124 K HA 0.243 4.553 4.320 -0.017 0.000 0.200 124 K C -0.154 176.429 176.600 -0.028 0.000 1.030 124 K CA -0.020 56.250 56.287 -0.029 0.000 1.097 124 K CB 0.906 33.391 32.500 -0.025 0.000 0.862 124 K HN 0.122 nan 8.250 nan 0.000 0.534 125 I N 3.445 123.997 120.570 -0.030 0.000 2.312 125 I HA 0.212 4.372 4.170 -0.017 0.000 0.290 125 I C -2.480 173.621 176.117 -0.027 0.000 1.008 125 I CA -2.508 58.776 61.300 -0.026 0.000 1.226 125 I CB 0.953 38.940 38.000 -0.023 0.000 1.371 125 I HN -0.283 nan 8.210 nan 0.000 0.468 126 P HA 0.209 nan 4.420 nan 0.000 0.268 126 P C -0.573 176.708 177.300 -0.030 0.000 1.205 126 P CA 0.079 63.162 63.100 -0.029 0.000 0.771 126 P CB 0.587 32.270 31.700 -0.028 0.000 0.858 127 I N -1.212 119.336 120.570 -0.037 0.000 3.145 127 I HA 0.978 5.138 4.170 -0.017 0.000 0.313 127 I C 0.083 176.162 176.117 -0.063 0.000 1.122 127 I CA -0.971 60.305 61.300 -0.041 0.000 0.987 127 I CB 2.279 40.261 38.000 -0.031 0.000 1.236 127 I HN 0.585 nan 8.210 nan 0.000 0.453 128 G N 1.565 110.316 108.800 -0.081 0.000 2.369 128 G HA2 0.098 4.048 3.960 -0.017 0.000 0.293 128 G HA3 0.098 4.048 3.960 -0.017 0.000 0.293 128 G C -0.346 174.479 174.900 -0.126 0.000 1.301 128 G CA -0.567 44.458 45.100 -0.125 0.000 0.913 128 G HN 0.686 nan 8.290 nan 0.000 0.540 129 L N 0.404 121.530 121.223 -0.161 0.000 2.072 129 L HA 0.047 4.377 4.340 -0.017 0.000 0.205 129 L C -0.242 176.601 176.870 -0.044 0.000 1.079 129 L CA 1.499 56.279 54.840 -0.100 0.000 0.752 129 L CB -0.997 40.988 42.059 -0.123 0.000 0.906 129 L HN 0.356 nan 8.230 nan 0.000 0.436 130 P HA -0.190 nan 4.420 nan 0.000 0.215 130 P C 1.542 178.822 177.300 -0.033 0.000 1.153 130 P CA 1.816 64.894 63.100 -0.037 0.000 0.853 130 P CB 0.005 31.684 31.700 -0.035 0.000 0.788 131 A N -0.740 122.058 122.820 -0.035 0.000 1.940 131 A HA -0.202 4.108 4.320 -0.017 0.000 0.219 131 A C 2.137 179.710 177.584 -0.019 0.000 1.176 131 A CA 1.599 53.619 52.037 -0.028 0.000 0.631 131 A CB -1.667 17.314 19.000 -0.030 0.000 0.814 131 A HN 0.167 nan 8.150 nan 0.000 0.446 132 L N 0.394 121.613 121.223 -0.007 0.000 2.027 132 L HA -0.141 4.189 4.340 -0.017 0.000 0.206 132 L C 1.958 178.830 176.870 0.005 0.000 1.074 132 L CA 2.818 57.669 54.840 0.018 0.000 0.745 132 L CB -0.855 41.247 42.059 0.072 0.000 0.898 132 L HN 0.509 nan 8.230 nan 0.000 0.433 133 D N -1.509 118.893 120.400 0.003 0.000 2.116 133 D HA -0.233 4.397 4.640 -0.017 0.000 0.193 133 D C 1.857 178.148 176.300 -0.015 0.000 0.998 133 D CA 2.049 56.049 54.000 -0.001 0.000 0.836 133 D CB -0.034 40.771 40.800 0.007 0.000 0.951 133 D HN 0.436 nan 8.370 nan 0.000 0.449 134 T N -0.381 114.159 114.554 -0.023 0.000 2.708 134 T HA -0.124 4.216 4.350 -0.017 0.000 0.266 134 T C 1.993 176.667 174.700 -0.043 0.000 1.037 134 T CA 1.623 63.705 62.100 -0.029 0.000 1.146 134 T CB -0.696 68.155 68.868 -0.029 0.000 0.865 134 T HN 0.311 nan 8.240 nan 0.000 0.435 135 A N 1.324 124.115 122.820 -0.047 0.000 1.892 135 A HA -0.105 4.205 4.320 -0.017 0.000 0.218 135 A C 2.300 179.816 177.584 -0.113 0.000 1.188 135 A CA 1.563 53.556 52.037 -0.073 0.000 0.631 135 A CB -0.941 18.025 19.000 -0.057 0.000 0.822 135 A HN 0.540 nan 8.150 nan 0.000 0.447 136 I N -0.255 120.257 120.570 -0.097 0.000 2.208 136 I HA -0.254 3.906 4.170 -0.017 0.000 0.245 136 I C 2.710 178.747 176.117 -0.134 0.000 1.097 136 I CA 1.555 62.779 61.300 -0.126 0.000 1.363 136 I CB -0.336 37.609 38.000 -0.092 0.000 1.051 136 I HN 0.239 nan 8.210 nan 0.000 0.413 137 S N 0.021 115.667 115.700 -0.090 0.000 2.368 137 S HA -0.173 4.287 4.470 -0.017 0.000 0.225 137 S C 2.070 176.612 174.600 -0.098 0.000 1.030 137 S CA 1.924 60.077 58.200 -0.079 0.000 0.999 137 S CB -0.393 62.793 63.200 -0.023 0.000 0.844 137 S HN 0.456 nan 8.310 nan 0.000 0.459 138 T N 2.671 117.175 114.554 -0.083 0.000 2.788 138 T HA 0.036 4.376 4.350 -0.017 0.000 0.268 138 T C 1.619 176.245 174.700 -0.124 0.000 1.044 138 T CA 0.897 62.952 62.100 -0.074 0.000 1.139 138 T CB -0.333 68.494 68.868 -0.070 0.000 0.867 138 T HN 0.267 nan 8.240 nan 0.000 0.454 139 L N 1.457 122.563 121.223 -0.195 0.000 2.291 139 L HA 0.108 4.438 4.340 -0.017 0.000 0.214 139 L C 2.100 178.841 176.870 -0.215 0.000 1.120 139 L CA 0.583 55.264 54.840 -0.265 0.000 0.799 139 L CB -0.427 41.346 42.059 -0.477 0.000 0.925 139 L HN 0.353 nan 8.230 nan 0.000 0.446 140 L N -2.779 118.278 121.223 -0.276 0.000 2.599 140 L HA 0.129 4.459 4.340 -0.017 0.000 0.230 140 L C -0.029 176.588 176.870 -0.421 0.000 1.141 140 L CA 0.567 55.210 54.840 -0.328 0.000 0.877 140 L CB -0.637 41.213 42.059 -0.348 0.000 1.009 140 L HN 0.232 nan 8.230 nan 0.000 0.447 141 H N -0.096 118.985 119.070 0.018 0.000 2.860 141 H HA 0.235 4.775 4.556 -0.026 0.000 0.312 141 H C -1.161 174.206 175.328 0.064 0.000 0.995 141 H CA -1.236 54.847 56.048 0.058 0.000 1.311 141 H CB 0.712 30.492 29.762 0.031 0.000 1.478 141 H HN 0.027 nan 8.280 nan 0.000 0.508 142 Y N 3.373 123.736 120.300 0.104 0.000 2.881 142 Y HA 0.050 4.606 4.550 0.010 0.000 0.335 142 Y C 0.021 175.964 175.900 0.072 0.000 1.263 142 Y CA 0.763 58.899 58.100 0.060 0.000 1.572 142 Y CB 0.339 38.922 38.460 0.203 0.000 1.237 142 Y HN 0.575 nan 8.280 nan 0.000 0.568 143 D N 3.796 123.821 120.400 -0.625 0.000 2.419 143 D HA 0.040 4.670 4.640 -0.017 0.000 0.219 143 D C 0.346 176.330 176.300 -0.526 0.000 1.349 143 D CA 0.345 54.002 54.000 -0.571 0.000 0.964 143 D CB 0.921 41.597 40.800 -0.207 0.000 1.463 143 D HN 0.572 nan 8.370 nan 0.000 0.573 144 S N 1.728 117.061 115.700 -0.612 0.000 2.399 144 S HA -0.142 4.318 4.470 -0.017 0.000 0.231 144 S C 1.574 176.247 174.600 0.123 0.000 1.022 144 S CA 1.599 59.738 58.200 -0.102 0.000 0.983 144 S CB -0.118 63.124 63.200 0.069 0.000 0.803 144 S HN 0.425 nan 8.310 nan 0.000 0.480 145 T N 2.357 116.920 114.554 0.015 0.000 2.770 145 T HA 0.232 4.572 4.350 -0.017 0.000 0.263 145 T C 2.241 176.939 174.700 -0.004 0.000 1.039 145 T CA 1.209 63.325 62.100 0.027 0.000 1.142 145 T CB -0.740 68.131 68.868 0.005 0.000 0.868 145 T HN 0.612 nan 8.240 nan 0.000 0.435 146 A N 1.323 124.122 122.820 -0.034 0.000 1.969 146 A HA 0.234 4.544 4.320 -0.017 0.000 0.218 146 A C 2.563 180.130 177.584 -0.028 0.000 1.169 146 A CA 1.652 53.667 52.037 -0.036 0.000 0.635 146 A CB -0.908 18.064 19.000 -0.047 0.000 0.810 146 A HN 0.485 nan 8.150 nan 0.000 0.445 147 A N -0.065 122.752 122.820 -0.006 0.000 1.930 147 A HA 0.192 4.502 4.320 -0.017 0.000 0.217 147 A C 2.458 180.085 177.584 0.071 0.000 1.175 147 A CA 1.842 53.899 52.037 0.034 0.000 0.627 147 A CB -0.888 18.183 19.000 0.118 0.000 0.815 147 A HN 0.991 nan 8.150 nan 0.000 0.443 148 A N -0.402 122.446 122.820 0.046 0.000 1.902 148 A HA 0.092 4.402 4.320 -0.017 0.000 0.217 148 A C 2.383 179.929 177.584 -0.062 0.000 1.181 148 A CA 1.995 53.958 52.037 -0.123 0.000 0.623 148 A CB -1.303 17.504 19.000 -0.321 0.000 0.818 148 A HN 0.691 nan 8.150 nan 0.000 0.443 149 G N -0.832 107.943 108.800 -0.043 0.000 2.394 149 G HA2 0.094 4.044 3.960 -0.017 0.000 0.215 149 G HA3 0.094 4.044 3.960 -0.017 0.000 0.215 149 G C 1.736 176.623 174.900 -0.021 0.000 1.165 149 G CA 1.244 46.327 45.100 -0.030 0.000 0.784 149 G HN 0.783 nan 8.290 nan 0.000 0.535 150 A N 0.579 123.380 122.820 -0.033 0.000 1.933 150 A HA 0.102 4.412 4.320 -0.017 0.000 0.218 150 A C 2.389 179.948 177.584 -0.041 0.000 1.175 150 A CA 1.176 53.182 52.037 -0.052 0.000 0.628 150 A CB -0.361 18.581 19.000 -0.097 0.000 0.814 150 A HN 0.353 nan 8.150 nan 0.000 0.444 151 L N -0.847 120.369 121.223 -0.011 0.000 2.156 151 L HA -0.084 4.246 4.340 -0.017 0.000 0.208 151 L C 2.411 179.326 176.870 0.075 0.000 1.095 151 L CA 0.557 55.426 54.840 0.048 0.000 0.770 151 L CB -0.381 41.789 42.059 0.185 0.000 0.914 151 L HN 0.351 nan 8.230 nan 0.000 0.439 152 L N -1.090 120.172 121.223 0.064 0.000 2.093 152 L HA -0.167 4.163 4.340 -0.017 0.000 0.208 152 L C 2.433 179.363 176.870 0.100 0.000 1.085 152 L CA 0.725 55.631 54.840 0.111 0.000 0.755 152 L CB -0.325 41.784 42.059 0.083 0.000 0.904 152 L HN 0.066 nan 8.230 nan 0.000 0.435 153 V N -0.294 119.649 119.914 0.050 0.000 2.379 153 V HA -0.268 3.842 4.120 -0.017 0.000 0.245 153 V C 2.303 178.431 176.094 0.057 0.000 1.044 153 V CA 1.484 63.807 62.300 0.039 0.000 1.036 153 V CB -0.297 31.531 31.823 0.008 0.000 0.664 153 V HN 0.314 nan 8.190 nan 0.000 0.453 154 L N -0.044 121.207 121.223 0.046 0.000 2.017 154 L HA -0.152 4.178 4.340 -0.017 0.000 0.208 154 L C 2.241 179.171 176.870 0.100 0.000 1.073 154 L CA 1.923 56.799 54.840 0.060 0.000 0.745 154 L CB -0.369 41.695 42.059 0.009 0.000 0.894 154 L HN 0.204 nan 8.230 nan 0.000 0.432 155 I N -0.791 119.840 120.570 0.102 0.000 2.163 155 I HA -0.362 3.798 4.170 -0.017 0.000 0.243 155 I C 2.509 178.705 176.117 0.132 0.000 1.085 155 I CA 1.661 63.023 61.300 0.104 0.000 1.347 155 I CB -0.483 37.548 38.000 0.052 0.000 1.044 155 I HN 0.438 nan 8.210 nan 0.000 0.408 156 Q N -0.013 119.881 119.800 0.156 0.000 2.123 156 Q HA -0.153 4.177 4.340 -0.017 0.000 0.199 156 Q C 2.150 178.223 176.000 0.122 0.000 0.966 156 Q CA 2.036 57.928 55.803 0.148 0.000 0.845 156 Q CB -0.118 28.692 28.738 0.120 0.000 0.907 156 Q HN 0.641 nan 8.270 nan 0.000 0.439 157 T N -2.986 111.644 114.554 0.126 0.000 3.100 157 T HA 0.005 4.345 4.350 -0.017 0.000 0.253 157 T C 1.631 176.492 174.700 0.267 0.000 1.118 157 T CA 1.016 63.216 62.100 0.168 0.000 1.058 157 T CB 0.086 69.029 68.868 0.125 0.000 0.953 157 T HN 0.348 nan 8.240 nan 0.000 0.515 158 T N -0.703 113.967 114.554 0.194 0.000 3.478 158 T HA 0.564 4.904 4.350 -0.017 0.000 0.223 158 T C 2.311 177.026 174.700 0.025 0.000 0.958 158 T CA 0.475 62.673 62.100 0.164 0.000 1.324 158 T CB -0.760 68.250 68.868 0.238 0.000 1.262 158 T HN 0.206 nan 8.240 nan 0.000 0.379 159 A N 2.055 124.892 122.820 0.029 0.000 1.883 159 A HA -0.114 4.196 4.320 -0.017 0.000 0.217 159 A C 2.358 179.885 177.584 -0.094 0.000 1.186 159 A CA 1.842 53.851 52.037 -0.046 0.000 0.624 159 A CB -0.837 18.157 19.000 -0.011 0.000 0.822 159 A HN 0.616 nan 8.150 nan 0.000 0.444 160 E N -0.232 119.969 120.200 0.003 0.000 2.152 160 E HA -0.050 4.290 4.350 -0.017 0.000 0.192 160 E C 2.253 178.911 176.600 0.097 0.000 0.983 160 E CA 1.087 57.523 56.400 0.060 0.000 0.818 160 E CB -0.542 29.255 29.700 0.161 0.000 0.758 160 E HN 0.594 nan 8.360 nan 0.000 0.467 161 A N 1.456 124.318 122.820 0.069 0.000 2.015 161 A HA 0.025 4.336 4.320 -0.017 0.000 0.219 161 A C 2.377 179.931 177.584 -0.051 0.000 1.163 161 A CA 1.516 53.590 52.037 0.062 0.000 0.646 161 A CB -0.330 18.745 19.000 0.126 0.000 0.806 161 A HN 0.243 nan 8.150 nan 0.000 0.448 162 A N -0.011 122.726 122.820 -0.138 0.000 1.930 162 A HA -0.105 4.205 4.320 -0.017 0.000 0.217 162 A C 2.220 179.667 177.584 -0.228 0.000 1.175 162 A CA 1.357 53.268 52.037 -0.210 0.000 0.627 162 A CB -0.353 18.503 19.000 -0.241 0.000 0.815 162 A HN 0.542 nan 8.150 nan 0.000 0.443 163 R N -2.204 118.108 120.500 -0.312 0.000 2.119 163 R HA 0.121 4.451 4.340 -0.017 0.000 0.222 163 R C -0.722 175.181 176.300 -0.661 0.000 1.088 163 R CA 0.546 56.289 56.100 -0.595 0.000 0.984 163 R CB 0.001 29.658 30.300 -1.072 0.000 0.884 163 R HN 0.471 nan 8.270 nan 0.000 0.447 164 F N -0.353 119.575 119.950 -0.036 0.000 2.539 164 F HA 0.298 4.814 4.527 -0.017 0.000 0.318 164 F C 0.950 176.777 175.800 0.045 0.000 1.135 164 F CA -1.100 56.928 58.000 0.048 0.000 0.915 164 F CB 1.836 40.898 39.000 0.104 0.000 1.176 164 F HN -0.363 nan 8.300 nan 0.000 0.440 165 K N 1.816 122.351 120.400 0.225 0.000 2.063 165 K HA -0.245 4.065 4.320 -0.017 0.000 0.208 165 K C 1.838 178.542 176.600 0.174 0.000 1.048 165 K CA 1.727 58.104 56.287 0.149 0.000 0.928 165 K CB -0.218 32.355 32.500 0.121 0.000 0.713 165 K HN 0.745 nan 8.250 nan 0.000 0.442 166 Y N 1.293 121.668 120.300 0.125 0.000 2.114 166 Y HA -0.246 4.294 4.550 -0.017 0.000 0.282 166 Y C 1.681 177.619 175.900 0.063 0.000 1.165 166 Y CA 1.874 60.017 58.100 0.072 0.000 1.148 166 Y CB -0.142 38.339 38.460 0.035 0.000 0.972 166 Y HN 0.030 nan 8.280 nan 0.000 0.504 167 I N 0.193 120.805 120.570 0.071 0.000 2.286 167 I HA -0.251 3.909 4.170 -0.017 0.000 0.245 167 I C 2.521 178.633 176.117 -0.009 0.000 1.104 167 I CA 1.667 62.954 61.300 -0.023 0.000 1.397 167 I CB -0.589 37.490 38.000 0.130 0.000 1.072 167 I HN 0.339 nan 8.210 nan 0.000 0.417 168 E N 1.334 121.576 120.200 0.069 0.000 2.086 168 E HA -0.338 4.002 4.350 -0.017 0.000 0.200 168 E C 2.134 178.790 176.600 0.094 0.000 1.012 168 E CA 1.880 58.355 56.400 0.124 0.000 0.812 168 E CB -0.091 29.637 29.700 0.046 0.000 0.743 168 E HN 0.539 nan 8.360 nan 0.000 0.453 169 Q N -0.369 119.422 119.800 -0.015 0.000 2.084 169 Q HA -0.186 4.144 4.340 -0.017 0.000 0.202 169 Q C 2.453 178.365 176.000 -0.146 0.000 0.978 169 Q CA 1.445 57.211 55.803 -0.063 0.000 0.844 169 Q CB -0.048 28.647 28.738 -0.073 0.000 0.898 169 Q HN 0.324 nan 8.270 nan 0.000 0.426 170 Q N 0.186 119.816 119.800 -0.283 0.000 2.112 170 Q HA -0.192 4.138 4.340 -0.017 0.000 0.206 170 Q C 2.093 177.992 176.000 -0.170 0.000 0.987 170 Q CA 1.193 56.832 55.803 -0.274 0.000 0.858 170 Q CB -0.178 28.350 28.738 -0.350 0.000 0.905 170 Q HN 0.425 nan 8.270 nan 0.000 0.420 171 I N 0.689 121.176 120.570 -0.139 0.000 2.353 171 I HA -0.184 3.976 4.170 -0.017 0.000 0.248 171 I C 2.257 178.201 176.117 -0.288 0.000 1.119 171 I CA 1.025 62.191 61.300 -0.223 0.000 1.417 171 I CB -1.073 36.761 38.000 -0.276 0.000 1.078 171 I HN 0.275 nan 8.210 nan 0.000 0.421 172 Q N 0.630 120.342 119.800 -0.146 0.000 2.170 172 Q HA -0.205 4.125 4.340 -0.017 0.000 0.203 172 Q C 1.976 177.904 176.000 -0.119 0.000 0.976 172 Q CA 1.334 57.079 55.803 -0.096 0.000 0.858 172 Q CB -0.045 28.715 28.738 0.037 0.000 0.907 172 Q HN 0.569 nan 8.270 nan 0.000 0.433 173 E N 0.337 120.473 120.200 -0.107 0.000 2.204 173 E HA -0.119 4.222 4.350 -0.017 0.000 0.194 173 E C 0.790 177.327 176.600 -0.105 0.000 0.989 173 E CA 0.549 56.898 56.400 -0.085 0.000 0.824 173 E CB 0.127 29.782 29.700 -0.074 0.000 0.756 173 E HN 0.189 nan 8.360 nan 0.000 0.477 174 R N 0.214 120.625 120.500 -0.149 0.000 2.978 174 R HA 0.262 4.592 4.340 -0.017 0.000 0.298 174 R C 1.253 177.415 176.300 -0.229 0.000 1.296 174 R CA -0.007 56.003 56.100 -0.150 0.000 1.181 174 R CB 0.492 30.713 30.300 -0.132 0.000 1.348 174 R HN 0.037 nan 8.270 nan 0.000 0.585 175 A N 0.190 122.805 122.820 -0.342 0.000 1.930 175 A HA -0.141 4.169 4.320 -0.017 0.000 0.217 175 A C 0.775 177.948 177.584 -0.685 0.000 1.175 175 A CA 1.197 52.870 52.037 -0.606 0.000 0.627 175 A CB -0.123 18.353 19.000 -0.874 0.000 0.815 175 A HN 0.439 nan 8.150 nan 0.000 0.443 176 Y N -2.026 118.257 120.300 -0.028 0.000 2.675 176 Y HA 0.459 4.998 4.550 -0.018 0.000 0.248 176 Y C 0.473 176.352 175.900 -0.036 0.000 1.161 176 Y CA -0.380 57.702 58.100 -0.029 0.000 1.203 176 Y CB 0.469 38.917 38.460 -0.019 0.000 1.262 176 Y HN 0.237 nan 8.280 nan 0.000 0.544 177 R N 0.788 121.307 120.500 0.032 0.000 2.522 177 R HA 0.241 4.571 4.340 -0.017 0.000 0.273 177 R C -1.869 174.414 176.300 -0.029 0.000 1.133 177 R CA -0.509 55.598 56.100 0.011 0.000 0.969 177 R CB 1.130 31.445 30.300 0.025 0.000 1.235 177 R HN -0.049 nan 8.270 nan 0.000 0.433 178 D N 2.480 122.861 120.400 -0.031 0.000 2.341 178 D HA 0.182 4.812 4.640 -0.017 0.000 0.245 178 D C -0.471 175.808 176.300 -0.035 0.000 1.106 178 D CA 0.423 54.398 54.000 -0.042 0.000 0.905 178 D CB 1.474 42.252 40.800 -0.037 0.000 1.202 178 D HN 0.462 nan 8.370 nan 0.000 0.426 179 E N 0.288 120.464 120.200 -0.041 0.000 2.352 179 E HA 0.303 4.643 4.350 -0.017 0.000 0.280 179 E C -0.783 175.795 176.600 -0.036 0.000 0.930 179 E CA -0.875 55.505 56.400 -0.034 0.000 0.765 179 E CB 1.957 31.637 29.700 -0.034 0.000 1.219 179 E HN 0.220 nan 8.360 nan 0.000 0.434 180 V N 1.226 121.122 119.914 -0.030 0.000 2.999 180 V HA 0.299 4.409 4.120 -0.017 0.000 0.307 180 V C -2.188 173.887 176.094 -0.032 0.000 1.084 180 V CA -1.125 61.156 62.300 -0.031 0.000 1.155 180 V CB -0.153 31.654 31.823 -0.028 0.000 0.975 180 V HN 0.572 nan 8.190 nan 0.000 0.490 181 P HA 0.164 nan 4.420 nan 0.000 0.268 181 P C 0.122 177.414 177.300 -0.014 0.000 1.205 181 P CA 0.060 63.142 63.100 -0.029 0.000 0.771 181 P CB 0.613 32.290 31.700 -0.038 0.000 0.858 182 S N 1.495 117.202 115.700 0.011 0.000 2.572 182 S HA 0.017 4.477 4.470 -0.017 0.000 0.267 182 S C 1.551 176.161 174.600 0.017 0.000 1.361 182 S CA -0.206 58.013 58.200 0.032 0.000 1.009 182 S CB -0.188 63.069 63.200 0.095 0.000 0.888 182 S HN 0.423 nan 8.310 nan 0.000 0.553 183 S N 1.327 117.028 115.700 0.001 0.000 2.383 183 S HA -0.100 4.360 4.470 -0.017 0.000 0.229 183 S C 2.249 176.828 174.600 -0.035 0.000 1.030 183 S CA 1.117 59.303 58.200 -0.023 0.000 1.002 183 S CB -1.036 62.148 63.200 -0.027 0.000 0.829 183 S HN 0.870 nan 8.310 nan 0.000 0.467 184 A N 0.993 123.797 122.820 -0.028 0.000 1.877 184 A HA -0.130 4.180 4.320 -0.017 0.000 0.216 184 A C 2.331 179.869 177.584 -0.076 0.000 1.186 184 A CA 2.158 54.130 52.037 -0.109 0.000 0.620 184 A CB -1.440 17.419 19.000 -0.234 0.000 0.822 184 A HN 0.466 nan 8.150 nan 0.000 0.443 185 T N 0.315 114.932 114.554 0.105 0.000 2.699 185 T HA -0.155 4.185 4.350 -0.017 0.000 0.268 185 T C 1.764 176.437 174.700 -0.045 0.000 1.036 185 T CA 1.764 63.926 62.100 0.102 0.000 1.147 185 T CB -0.444 68.486 68.868 0.104 0.000 0.862 185 T HN 0.437 nan 8.240 nan 0.000 0.446 186 I N 1.305 121.839 120.570 -0.061 0.000 2.252 186 I HA -0.155 4.006 4.170 -0.017 0.000 0.245 186 I C 2.781 178.840 176.117 -0.097 0.000 1.102 186 I CA 1.314 62.553 61.300 -0.103 0.000 1.385 186 I CB -0.371 37.565 38.000 -0.106 0.000 1.064 186 I HN 0.308 nan 8.210 nan 0.000 0.414 187 S N 0.987 116.633 115.700 -0.090 0.000 2.383 187 S HA -0.140 4.320 4.470 -0.017 0.000 0.227 187 S C 2.044 176.586 174.600 -0.097 0.000 1.026 187 S CA 0.741 58.895 58.200 -0.076 0.000 0.981 187 S CB -0.450 62.706 63.200 -0.074 0.000 0.818 187 S HN 0.213 nan 8.310 nan 0.000 0.472 188 L N 2.195 123.295 121.223 -0.205 0.000 2.017 188 L HA -0.003 4.327 4.340 -0.017 0.000 0.208 188 L C 2.696 179.437 176.870 -0.214 0.000 1.073 188 L CA 1.923 56.511 54.840 -0.419 0.000 0.745 188 L CB -1.410 40.154 42.059 -0.824 0.000 0.894 188 L HN 0.459 nan 8.230 nan 0.000 0.432 189 E N -0.824 119.324 120.200 -0.087 0.000 2.058 189 E HA -0.232 4.108 4.350 -0.017 0.000 0.194 189 E C 1.785 178.529 176.600 0.240 0.000 0.997 189 E CA 1.266 57.757 56.400 0.152 0.000 0.801 189 E CB -0.214 29.530 29.700 0.073 0.000 0.746 189 E HN 0.462 nan 8.360 nan 0.000 0.450 190 N N 0.158 118.927 118.700 0.115 0.000 2.453 190 N HA -0.046 4.684 4.740 -0.017 0.000 0.183 190 N C 1.070 176.682 175.510 0.169 0.000 1.041 190 N CA 0.742 53.872 53.050 0.132 0.000 0.900 190 N CB 0.139 38.653 38.487 0.045 0.000 0.961 190 N HN -0.032 nan 8.380 nan 0.000 0.443 191 S N -0.993 114.821 115.700 0.190 0.000 2.539 191 S HA 0.052 4.512 4.470 -0.017 0.000 0.221 191 S C 1.136 175.924 174.600 0.313 0.000 0.987 191 S CA -0.704 57.612 58.200 0.194 0.000 0.929 191 S CB 0.248 63.525 63.200 0.128 0.000 0.832 191 S HN 0.450 nan 8.310 nan 0.000 0.492 192 W N 2.826 124.285 121.300 0.265 0.000 2.333 192 W HA -0.176 4.475 4.660 -0.015 0.000 0.316 192 W C 2.513 179.112 176.519 0.133 0.000 1.215 192 W CA 1.579 59.100 57.345 0.293 0.000 1.278 192 W CB -0.846 28.800 29.460 0.310 0.000 1.154 192 W HN 0.281 nan 8.180 nan 0.000 0.486 193 S N -0.176 115.558 115.700 0.057 0.000 2.365 193 S HA -0.162 4.299 4.470 -0.017 0.000 0.225 193 S C 2.090 176.597 174.600 -0.155 0.000 1.039 193 S CA 2.256 60.362 58.200 -0.157 0.000 1.033 193 S CB -1.225 61.994 63.200 0.032 0.000 0.887 193 S HN 0.393 nan 8.310 nan 0.000 0.447 194 G N 1.268 110.041 108.800 -0.045 0.000 2.404 194 G HA2 -0.103 3.847 3.960 -0.017 0.000 0.215 194 G HA3 -0.103 3.847 3.960 -0.017 0.000 0.215 194 G C 1.377 176.198 174.900 -0.132 0.000 1.174 194 G CA 0.880 45.940 45.100 -0.066 0.000 0.780 194 G HN 0.464 nan 8.290 nan 0.000 0.537 195 L N 1.308 122.486 121.223 -0.075 0.000 2.046 195 L HA 0.038 4.368 4.340 -0.017 0.000 0.208 195 L C 3.020 179.759 176.870 -0.217 0.000 1.077 195 L CA 1.649 56.432 54.840 -0.095 0.000 0.747 195 L CB -0.884 41.242 42.059 0.112 0.000 0.896 195 L HN 0.181 nan 8.230 nan 0.000 0.432 196 S N -0.689 114.839 115.700 -0.287 0.000 2.370 196 S HA -0.251 4.209 4.470 -0.017 0.000 0.226 196 S C 1.989 176.418 174.600 -0.285 0.000 1.033 196 S CA 1.641 59.627 58.200 -0.355 0.000 1.011 196 S CB -0.162 62.663 63.200 -0.624 0.000 0.852 196 S HN 0.400 nan 8.310 nan 0.000 0.457 197 K N 0.619 120.853 120.400 -0.277 0.000 2.057 197 K HA -0.050 4.260 4.320 -0.017 0.000 0.206 197 K C 2.205 178.643 176.600 -0.270 0.000 1.050 197 K CA 0.948 57.098 56.287 -0.229 0.000 0.935 197 K CB -0.021 32.368 32.500 -0.185 0.000 0.715 197 K HN 0.149 nan 8.250 nan 0.000 0.439 198 Q N 0.439 119.986 119.800 -0.422 0.000 2.167 198 Q HA -0.078 4.252 4.340 -0.017 0.000 0.202 198 Q C 2.095 177.664 176.000 -0.719 0.000 0.970 198 Q CA 1.102 56.480 55.803 -0.708 0.000 0.855 198 Q CB -0.024 27.968 28.738 -1.243 0.000 0.911 198 Q HN 0.441 nan 8.270 nan 0.000 0.438 199 I N 0.405 120.679 120.570 -0.493 0.000 2.252 199 I HA -0.278 3.882 4.170 -0.017 0.000 0.245 199 I C 2.377 178.508 176.117 0.023 0.000 1.102 199 I CA 1.025 62.246 61.300 -0.131 0.000 1.385 199 I CB -0.184 37.808 38.000 -0.013 0.000 1.064 199 I HN 0.190 nan 8.210 nan 0.000 0.414 200 Q N 0.620 120.386 119.800 -0.057 0.000 2.084 200 Q HA -0.133 4.197 4.340 -0.017 0.000 0.202 200 Q C 2.141 178.142 176.000 0.002 0.000 0.978 200 Q CA 1.323 57.115 55.803 -0.019 0.000 0.844 200 Q CB -0.067 28.627 28.738 -0.073 0.000 0.898 200 Q HN 0.593 nan 8.270 nan 0.000 0.426 201 L N -2.867 118.333 121.223 -0.037 0.000 2.611 201 L HA 0.422 4.752 4.340 -0.017 0.000 0.229 201 L C 1.542 178.438 176.870 0.042 0.000 1.137 201 L CA 0.445 55.279 54.840 -0.010 0.000 0.901 201 L CB -0.179 41.855 42.059 -0.040 0.000 1.098 201 L HN -0.009 nan 8.230 nan 0.000 0.456 202 A N 1.107 123.982 122.820 0.092 0.000 2.119 202 A HA -0.121 4.189 4.320 -0.017 0.000 0.216 202 A C 2.312 180.049 177.584 0.255 0.000 1.152 202 A CA 0.962 53.110 52.037 0.184 0.000 0.708 202 A CB -0.305 18.840 19.000 0.242 0.000 0.805 202 A HN 0.768 nan 8.150 nan 0.000 0.460 203 Q N -1.037 118.918 119.800 0.259 0.000 2.311 203 Q HA 0.035 4.365 4.340 -0.017 0.000 0.203 203 Q C 1.412 177.468 176.000 0.093 0.000 0.954 203 Q CA 1.218 57.146 55.803 0.208 0.000 0.885 203 Q CB -0.413 28.323 28.738 -0.003 0.000 0.963 203 Q HN 0.371 nan 8.270 nan 0.000 0.471 204 G N 0.781 109.623 108.800 0.070 0.000 3.189 204 G HA2 -0.040 3.910 3.960 -0.017 0.000 0.225 204 G HA3 -0.040 3.910 3.960 -0.017 0.000 0.225 204 G C 0.439 175.373 174.900 0.057 0.000 1.159 204 G CA -0.160 44.967 45.100 0.046 0.000 0.763 204 G HN 0.291 nan 8.290 nan 0.000 0.549 205 N N 0.683 119.434 118.700 0.086 0.000 2.416 205 N HA 0.051 4.781 4.740 -0.017 0.000 0.267 205 N C 0.336 175.895 175.510 0.083 0.000 1.294 205 N CA -0.470 52.625 53.050 0.075 0.000 0.891 205 N CB -0.593 37.939 38.487 0.075 0.000 1.238 205 N HN 0.224 nan 8.380 nan 0.000 0.508 206 N N -0.367 118.390 118.700 0.095 0.000 2.747 206 N HA -0.204 4.526 4.740 -0.017 0.000 0.249 206 N C 0.609 176.171 175.510 0.087 0.000 1.107 206 N CA 0.571 53.674 53.050 0.089 0.000 0.707 206 N CB -1.254 37.262 38.487 0.049 0.000 1.054 206 N HN 0.436 nan 8.380 nan 0.000 0.555 207 G N -2.199 106.682 108.800 0.134 0.000 2.162 207 G HA2 -0.328 3.622 3.960 -0.017 0.000 0.260 207 G HA3 -0.328 3.622 3.960 -0.017 0.000 0.260 207 G C 0.109 175.005 174.900 -0.006 0.000 0.976 207 G CA 0.338 45.434 45.100 -0.006 0.000 0.655 207 G HN 0.446 nan 8.290 nan 0.000 0.533 208 V N 2.085 122.035 119.914 0.059 0.000 2.465 208 V HA 0.572 4.682 4.120 -0.017 0.000 0.279 208 V C 0.670 176.897 176.094 0.222 0.000 1.045 208 V CA -1.032 61.303 62.300 0.059 0.000 0.938 208 V CB 0.945 32.783 31.823 0.026 0.000 0.986 208 V HN 0.163 nan 8.190 nan 0.000 0.467 209 F N 5.015 124.944 119.950 -0.034 0.000 2.529 209 F HA 0.317 4.834 4.527 -0.017 0.000 0.365 209 F C 1.643 177.435 175.800 -0.014 0.000 1.102 209 F CA -0.622 57.364 58.000 -0.024 0.000 1.271 209 F CB 0.441 39.424 39.000 -0.028 0.000 1.120 209 F HN 0.480 nan 8.300 nan 0.000 0.579 210 R N 1.021 121.606 120.500 0.141 0.000 2.096 210 R HA -0.060 4.270 4.340 -0.017 0.000 0.235 210 R C 0.318 176.664 176.300 0.076 0.000 1.127 210 R CA 0.976 57.121 56.100 0.074 0.000 0.968 210 R CB -0.847 29.468 30.300 0.025 0.000 0.861 210 R HN 0.486 nan 8.270 nan 0.000 0.440 211 T N 2.511 117.118 114.554 0.089 0.000 2.879 211 T HA 0.371 4.711 4.350 -0.017 0.000 0.290 211 T C -2.698 172.100 174.700 0.164 0.000 0.993 211 T CA -1.554 60.597 62.100 0.085 0.000 0.975 211 T CB 2.768 71.657 68.868 0.036 0.000 0.981 211 T HN -0.130 nan 8.240 nan 0.000 0.439 212 P HA 0.234 nan 4.420 nan 0.000 0.266 212 P C -0.405 176.995 177.300 0.168 0.000 1.195 212 P CA -0.151 63.056 63.100 0.179 0.000 0.768 212 P CB 0.330 32.073 31.700 0.071 0.000 0.838 213 T N 1.986 116.673 114.554 0.222 0.000 2.829 213 T HA 0.335 4.675 4.350 -0.017 0.000 0.282 213 T C -0.171 174.581 174.700 0.087 0.000 0.990 213 T CA -0.443 61.746 62.100 0.148 0.000 1.028 213 T CB 0.613 69.595 68.868 0.190 0.000 0.951 213 T HN -0.001 nan 8.240 nan 0.000 0.460 214 V N 5.428 125.374 119.914 0.053 0.000 2.364 214 V HA 0.455 4.565 4.120 -0.017 0.000 0.272 214 V C 0.007 176.108 176.094 0.012 0.000 1.036 214 V CA -0.550 61.764 62.300 0.024 0.000 0.880 214 V CB 0.321 32.153 31.823 0.015 0.000 0.991 214 V HN 0.695 nan 8.190 nan 0.000 0.460 215 L N 4.494 125.713 121.223 -0.006 0.000 2.256 215 L HA 0.746 5.076 4.340 -0.017 0.000 0.261 215 L C -0.697 176.143 176.870 -0.050 0.000 1.022 215 L CA -1.117 53.703 54.840 -0.032 0.000 0.828 215 L CB 2.355 44.386 42.059 -0.047 0.000 1.374 215 L HN 0.280 nan 8.230 nan 0.000 0.436 216 V N 0.456 120.326 119.914 -0.073 0.000 2.495 216 V HA 0.265 4.375 4.120 -0.017 0.000 0.298 216 V C -0.556 175.470 176.094 -0.114 0.000 1.031 216 V CA -0.717 61.538 62.300 -0.076 0.000 0.871 216 V CB 1.726 33.511 31.823 -0.062 0.000 0.988 216 V HN 0.821 nan 8.190 nan 0.000 0.432 217 D N 3.038 123.376 120.400 -0.102 0.000 2.506 217 D HA 0.207 4.837 4.640 -0.017 0.000 0.272 217 D C 1.198 177.433 176.300 -0.108 0.000 1.214 217 D CA -0.286 53.634 54.000 -0.134 0.000 1.067 217 D CB 1.370 42.108 40.800 -0.103 0.000 1.117 217 D HN 0.244 nan 8.370 nan 0.000 0.578 218 S N -0.545 115.095 115.700 -0.101 0.000 2.368 218 S HA -0.179 4.281 4.470 -0.017 0.000 0.226 218 S C 1.510 176.107 174.600 -0.005 0.000 1.044 218 S CA 1.371 59.558 58.200 -0.020 0.000 1.062 218 S CB -0.273 62.940 63.200 0.021 0.000 0.931 218 S HN 0.495 nan 8.310 nan 0.000 0.440 219 K N 0.701 121.092 120.400 -0.015 0.000 2.589 219 K HA 0.134 4.445 4.320 -0.017 0.000 0.192 219 K C 1.248 177.839 176.600 -0.015 0.000 1.029 219 K CA 0.759 57.040 56.287 -0.010 0.000 1.031 219 K CB -0.757 31.736 32.500 -0.011 0.000 0.821 219 K HN 0.516 nan 8.250 nan 0.000 0.502 220 G N 1.900 110.686 108.800 -0.023 0.000 2.143 220 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.248 220 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.248 220 G C -0.341 174.542 174.900 -0.028 0.000 0.991 220 G CA -0.274 44.811 45.100 -0.025 0.000 0.689 220 G HN 0.328 nan 8.290 nan 0.000 0.522 221 N N 0.252 118.933 118.700 -0.033 0.000 2.434 221 N HA 0.313 5.043 4.740 -0.017 0.000 0.272 221 N C 0.563 176.051 175.510 -0.037 0.000 1.040 221 N CA -0.448 52.584 53.050 -0.031 0.000 0.956 221 N CB 1.094 39.563 38.487 -0.029 0.000 1.108 221 N HN 0.481 nan 8.380 nan 0.000 0.481 222 R N 1.542 122.023 120.500 -0.031 0.000 2.522 222 R HA 0.165 4.495 4.340 -0.017 0.000 0.284 222 R C -0.328 175.953 176.300 -0.032 0.000 1.032 222 R CA -0.111 55.971 56.100 -0.030 0.000 1.049 222 R CB 0.233 30.520 30.300 -0.022 0.000 0.956 222 R HN 0.394 nan 8.270 nan 0.000 0.422 223 V N 0.897 120.791 119.914 -0.034 0.000 2.962 223 V HA 0.441 4.551 4.120 -0.017 0.000 0.313 223 V C -1.026 175.051 176.094 -0.028 0.000 1.099 223 V CA -1.013 61.265 62.300 -0.036 0.000 0.971 223 V CB 2.124 33.919 31.823 -0.048 0.000 1.028 223 V HN 0.750 nan 8.190 nan 0.000 0.430 224 Q N 3.067 122.848 119.800 -0.031 0.000 2.348 224 Q HA 0.557 4.887 4.340 -0.017 0.000 0.265 224 Q C -1.306 174.662 176.000 -0.054 0.000 0.998 224 Q CA -0.765 55.023 55.803 -0.026 0.000 0.831 224 Q CB 2.020 30.743 28.738 -0.024 0.000 1.251 224 Q HN 0.750 nan 8.270 nan 0.000 0.456 225 I N 2.937 123.482 120.570 -0.041 0.000 2.315 225 I HA 0.154 4.314 4.170 -0.017 0.000 0.291 225 I C 1.267 177.219 176.117 -0.275 0.000 1.006 225 I CA -0.017 61.204 61.300 -0.131 0.000 1.265 225 I CB 0.859 38.851 38.000 -0.014 0.000 1.387 225 I HN 0.673 nan 8.210 nan 0.000 0.475 226 T N 1.616 115.873 114.554 -0.495 0.000 2.958 226 T HA 0.198 4.538 4.350 -0.017 0.000 0.256 226 T C 0.301 174.469 174.700 -0.886 0.000 0.983 226 T CA -0.220 61.571 62.100 -0.514 0.000 0.924 226 T CB 0.040 68.774 68.868 -0.224 0.000 1.136 226 T HN 0.674 nan 8.240 nan 0.000 0.506 227 N N -0.318 117.769 118.700 -1.023 0.000 2.825 227 N HA 0.381 5.111 4.740 -0.017 0.000 0.253 227 N C 0.604 175.760 175.510 -0.589 0.000 1.426 227 N CA -0.492 52.098 53.050 -0.766 0.000 0.851 227 N CB 1.501 39.781 38.487 -0.344 0.000 1.470 227 N HN 0.018 nan 8.380 nan 0.000 0.517 228 V N -3.255 116.452 119.914 -0.345 0.000 3.383 228 V HA -0.017 4.093 4.120 -0.017 0.000 0.272 228 V C 1.216 177.184 176.094 -0.211 0.000 1.181 228 V CA 1.747 63.876 62.300 -0.284 0.000 1.171 228 V CB -1.087 30.332 31.823 -0.674 0.000 0.800 228 V HN 0.802 nan 8.190 nan 0.000 0.515 229 T N 0.307 114.744 114.554 -0.194 0.000 3.043 229 T HA 0.031 4.371 4.350 -0.017 0.000 0.263 229 T C 1.159 175.800 174.700 -0.098 0.000 1.094 229 T CA 1.120 63.146 62.100 -0.123 0.000 1.127 229 T CB -0.194 68.607 68.868 -0.112 0.000 0.905 229 T HN 0.728 nan 8.240 nan 0.000 0.490 230 S N 1.001 116.625 115.700 -0.127 0.000 2.563 230 S HA 0.018 4.478 4.470 -0.017 0.000 0.284 230 S C 1.252 175.828 174.600 -0.040 0.000 1.331 230 S CA -0.208 57.937 58.200 -0.091 0.000 1.047 230 S CB 0.330 63.460 63.200 -0.117 0.000 0.859 230 S HN 0.351 nan 8.310 nan 0.000 0.514 231 N N 1.911 120.596 118.700 -0.024 0.000 2.205 231 N HA -0.117 4.614 4.740 -0.017 0.000 0.186 231 N C 1.544 177.072 175.510 0.031 0.000 1.015 231 N CA 1.459 54.511 53.050 0.002 0.000 0.862 231 N CB -0.245 38.242 38.487 -0.001 0.000 0.986 231 N HN 0.485 nan 8.380 nan 0.000 0.429 232 V N -0.375 119.558 119.914 0.032 0.000 2.392 232 V HA -0.199 3.911 4.120 -0.017 0.000 0.249 232 V C 1.957 178.127 176.094 0.126 0.000 1.059 232 V CA 1.372 63.724 62.300 0.088 0.000 1.051 232 V CB -0.557 31.323 31.823 0.094 0.000 0.658 232 V HN 0.176 nan 8.190 nan 0.000 0.455 233 V N 0.578 120.545 119.914 0.088 0.000 2.500 233 V HA -0.121 3.989 4.120 -0.017 0.000 0.243 233 V C 2.679 178.813 176.094 0.067 0.000 1.039 233 V CA 2.022 64.375 62.300 0.089 0.000 1.053 233 V CB -0.587 31.272 31.823 0.060 0.000 0.695 233 V HN 0.769 nan 8.190 nan 0.000 0.463 234 T N -3.475 111.105 114.554 0.043 0.000 3.014 234 T HA 0.005 4.345 4.350 -0.017 0.000 0.263 234 T C 1.314 176.044 174.700 0.050 0.000 1.078 234 T CA 1.259 63.383 62.100 0.040 0.000 1.135 234 T CB 0.096 68.977 68.868 0.022 0.000 0.895 234 T HN 0.306 nan 8.240 nan 0.000 0.480 235 S N 0.696 116.432 115.700 0.061 0.000 3.021 235 S HA 0.386 4.846 4.470 -0.017 0.000 0.252 235 S C 0.345 175.007 174.600 0.103 0.000 0.996 235 S CA -0.685 57.556 58.200 0.069 0.000 1.084 235 S CB 0.326 63.560 63.200 0.056 0.000 1.021 235 S HN 0.445 nan 8.310 nan 0.000 0.566 236 N N 1.307 120.087 118.700 0.132 0.000 3.366 236 N HA 0.281 5.011 4.740 -0.017 0.000 0.263 236 N C -0.035 175.614 175.510 0.232 0.000 1.086 236 N CA -0.261 52.917 53.050 0.214 0.000 1.261 236 N CB -0.245 38.387 38.487 0.243 0.000 1.115 236 N HN 0.323 nan 8.380 nan 0.000 1.031 237 I N 2.728 123.442 120.570 0.240 0.000 2.821 237 I HA -0.099 4.061 4.170 -0.017 0.000 0.294 237 I C 0.627 176.738 176.117 -0.010 0.000 1.210 237 I CA 0.567 61.903 61.300 0.060 0.000 1.430 237 I CB 0.579 38.650 38.000 0.119 0.000 1.356 237 I HN 0.345 nan 8.210 nan 0.000 0.563 238 Q N 6.960 126.697 119.800 -0.104 0.000 2.245 238 Q HA 0.383 4.713 4.340 -0.017 0.000 0.236 238 Q C -0.792 175.163 176.000 -0.076 0.000 0.842 238 Q CA 0.334 56.090 55.803 -0.079 0.000 0.945 238 Q CB 1.030 29.711 28.738 -0.096 0.000 1.122 238 Q HN 0.585 nan 8.270 nan 0.000 0.506 239 L N 0.701 121.906 121.223 -0.030 0.000 2.472 239 L HA 0.519 4.849 4.340 -0.017 0.000 0.260 239 L C -1.082 175.915 176.870 0.211 0.000 0.963 239 L CA -0.593 54.286 54.840 0.064 0.000 0.829 239 L CB 2.290 44.393 42.059 0.074 0.000 1.348 239 L HN -0.153 nan 8.230 nan 0.000 0.408 240 L N 3.049 124.315 121.223 0.071 0.000 2.333 240 L HA 0.464 4.794 4.340 -0.017 0.000 0.280 240 L C -0.610 176.159 176.870 -0.169 0.000 1.004 240 L CA -0.773 54.006 54.840 -0.102 0.000 0.820 240 L CB 2.081 44.071 42.059 -0.115 0.000 1.247 240 L HN 0.365 nan 8.230 nan 0.000 0.416 241 L N 4.250 125.138 121.223 -0.559 0.000 2.418 241 L HA 0.149 4.479 4.340 -0.017 0.000 0.274 241 L C 0.530 177.201 176.870 -0.332 0.000 1.135 241 L CA 0.567 55.078 54.840 -0.548 0.000 0.870 241 L CB 0.159 41.580 42.059 -1.063 0.000 1.154 241 L HN 0.554 nan 8.230 nan 0.000 0.462 242 N N 2.313 120.896 118.700 -0.195 0.000 2.458 242 N HA -0.079 4.651 4.740 -0.017 0.000 0.258 242 N C 1.023 176.447 175.510 -0.144 0.000 1.219 242 N CA 0.787 53.753 53.050 -0.141 0.000 0.902 242 N CB 1.192 39.623 38.487 -0.094 0.000 1.076 242 N HN 0.831 nan 8.380 nan 0.000 0.455 243 T N 1.326 115.805 114.554 -0.124 0.000 2.897 243 T HA -0.136 4.205 4.350 -0.017 0.000 0.271 243 T C 1.532 176.184 174.700 -0.080 0.000 1.084 243 T CA 1.024 63.059 62.100 -0.108 0.000 1.123 243 T CB 0.080 68.894 68.868 -0.091 0.000 0.865 243 T HN 0.379 nan 8.240 nan 0.000 0.496 244 K N 1.906 122.264 120.400 -0.070 0.000 2.063 244 K HA 0.035 4.345 4.320 -0.017 0.000 0.208 244 K C 1.825 178.396 176.600 -0.049 0.000 1.048 244 K CA 1.124 57.379 56.287 -0.053 0.000 0.928 244 K CB -0.249 32.223 32.500 -0.048 0.000 0.713 244 K HN 0.415 nan 8.250 nan 0.000 0.442 245 N N -0.019 118.644 118.700 -0.063 0.000 2.322 245 N HA 0.089 4.819 4.740 -0.017 0.000 0.194 245 N C 0.189 175.671 175.510 -0.046 0.000 1.126 245 N CA 0.301 53.321 53.050 -0.049 0.000 0.845 245 N CB 0.405 38.854 38.487 -0.063 0.000 0.976 245 N HN 0.173 nan 8.380 nan 0.000 0.475 246 I N 0.000 120.532 120.570 -0.064 0.000 2.984 246 I HA 0.000 4.160 4.170 -0.017 0.000 0.288 246 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 246 I CB 0.000 37.940 38.000 -0.100 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494