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 1ex2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKPLILASQ SPRRKELLDL LQLPYSIIVS EVEEKLNRNF SPEENVQWLA DATA SEQUENCE KQKAKAVADL HPHAIVIGAD TMVcLDGEcL GKPQDQEEAA SMLRRLSGRS DATA SEQUENCE HSVITAVSIQ AENHSETFYD KTEVAFWSLS EEEIWTYIET KEPMDKAGAY DATA SEQUENCE GIQGRGALFV KKIDGDYYSV MGLPISKTMR ALRHF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 T N 0.792 115.380 114.554 0.057 0.000 2.770 2 T HA 0.705 5.056 4.350 0.002 0.000 0.281 2 T C -0.315 174.432 174.700 0.079 0.000 0.981 2 T CA -0.698 61.441 62.100 0.065 0.000 0.955 2 T CB 1.174 70.075 68.868 0.055 0.000 1.060 2 T HN 0.589 nan 8.240 nan 0.000 0.531 3 K N 1.055 121.503 120.400 0.079 0.000 2.464 3 K HA 0.486 4.807 4.320 0.002 0.000 0.253 3 K C -2.757 173.874 176.600 0.051 0.000 0.933 3 K CA -1.957 54.376 56.287 0.078 0.000 0.801 3 K CB 1.970 34.517 32.500 0.078 0.000 1.271 3 K HN 0.505 nan 8.250 nan 0.000 0.430 4 P HA 0.134 nan 4.420 nan 0.000 0.274 4 P C -1.098 176.191 177.300 -0.018 0.000 1.231 4 P CA -0.650 62.463 63.100 0.021 0.000 0.790 4 P CB 0.747 32.470 31.700 0.037 0.000 0.951 5 L N 3.170 124.397 121.223 0.007 0.000 2.295 5 L HA 0.491 4.832 4.340 0.002 0.000 0.285 5 L C -0.522 176.364 176.870 0.026 0.000 1.035 5 L CA -0.486 54.350 54.840 -0.006 0.000 0.806 5 L CB 0.431 42.497 42.059 0.011 0.000 1.214 5 L HN 0.269 nan 8.230 nan 0.000 0.426 6 I N 5.522 126.074 120.570 -0.030 0.000 2.498 6 I HA 0.300 4.471 4.170 0.002 0.000 0.290 6 I C -1.212 174.883 176.117 -0.038 0.000 1.032 6 I CA -0.863 60.431 61.300 -0.009 0.000 1.073 6 I CB 2.052 40.009 38.000 -0.073 0.000 1.251 6 I HN 0.429 nan 8.210 nan 0.000 0.426 7 L N 6.717 127.952 121.223 0.020 0.000 2.255 7 L HA 0.592 4.933 4.340 0.002 0.000 0.289 7 L C 0.322 177.178 176.870 -0.023 0.000 1.046 7 L CA -0.034 54.774 54.840 -0.053 0.000 0.816 7 L CB 1.126 43.151 42.059 -0.057 0.000 1.197 7 L HN 0.689 nan 8.230 nan 0.000 0.427 8 A N 4.026 126.814 122.820 -0.054 0.000 3.078 8 A HA 0.621 4.942 4.320 0.002 0.000 0.279 8 A C 0.113 177.671 177.584 -0.043 0.000 1.594 8 A CA 0.128 52.141 52.037 -0.040 0.000 1.301 8 A CB -0.488 18.482 19.000 -0.050 0.000 1.162 8 A HN 0.735 nan 8.150 nan 0.000 0.585 9 S N 0.492 116.176 115.700 -0.026 0.000 2.542 9 S HA 0.313 4.784 4.470 0.002 0.000 0.276 9 S C -0.101 174.495 174.600 -0.007 0.000 1.148 9 S CA -0.479 57.706 58.200 -0.025 0.000 0.886 9 S CB 1.123 64.299 63.200 -0.039 0.000 1.109 9 S HN 0.566 nan 8.310 nan 0.000 0.458 10 Q N 1.448 121.243 119.800 -0.009 0.000 2.319 10 Q HA 0.198 4.539 4.340 0.002 0.000 0.202 10 Q C 0.256 176.256 176.000 -0.001 0.000 0.896 10 Q CA -0.067 55.735 55.803 -0.001 0.000 0.942 10 Q CB 0.737 29.472 28.738 -0.005 0.000 1.083 10 Q HN 0.558 nan 8.270 nan 0.000 0.510 11 S N 1.776 117.473 115.700 -0.006 0.000 2.488 11 S HA 0.097 4.568 4.470 0.002 0.000 0.278 11 S C -1.798 172.805 174.600 0.006 0.000 1.259 11 S CA -1.425 56.772 58.200 -0.006 0.000 1.061 11 S CB 0.765 63.955 63.200 -0.015 0.000 0.910 11 S HN -0.015 nan 8.310 nan 0.000 0.491 12 P HA -0.030 nan 4.420 nan 0.000 0.217 12 P C 1.291 178.605 177.300 0.024 0.000 1.150 12 P CA 1.000 64.111 63.100 0.019 0.000 0.832 12 P CB 0.152 31.861 31.700 0.015 0.000 0.787 13 R N -0.629 119.881 120.500 0.017 0.000 2.092 13 R HA -0.001 4.340 4.340 0.002 0.000 0.231 13 R C 2.417 178.729 176.300 0.021 0.000 1.119 13 R CA 1.115 57.229 56.100 0.025 0.000 0.970 13 R CB -0.290 30.018 30.300 0.014 0.000 0.864 13 R HN 0.164 nan 8.270 nan 0.000 0.440 14 R N 0.455 120.957 120.500 0.004 0.000 2.092 14 R HA -0.075 4.266 4.340 0.002 0.000 0.231 14 R C 2.287 178.578 176.300 -0.016 0.000 1.119 14 R CA 0.851 56.941 56.100 -0.017 0.000 0.970 14 R CB -0.114 30.166 30.300 -0.034 0.000 0.864 14 R HN -0.000 nan 8.270 nan 0.000 0.440 15 K N 2.009 122.424 120.400 0.025 0.000 2.026 15 K HA -0.206 4.115 4.320 0.002 0.000 0.208 15 K C 1.839 178.492 176.600 0.089 0.000 1.048 15 K CA 2.133 58.474 56.287 0.090 0.000 0.929 15 K CB -0.031 32.533 32.500 0.105 0.000 0.713 15 K HN 0.397 nan 8.250 nan 0.000 0.439 16 E N 0.364 120.599 120.200 0.057 0.000 2.204 16 E HA -0.157 4.194 4.350 0.002 0.000 0.194 16 E C 2.257 178.871 176.600 0.023 0.000 0.989 16 E CA 0.820 57.251 56.400 0.051 0.000 0.824 16 E CB -0.337 29.393 29.700 0.050 0.000 0.756 16 E HN 0.265 nan 8.360 nan 0.000 0.477 17 L N 0.079 121.303 121.223 0.002 0.000 2.072 17 L HA -0.081 4.260 4.340 0.002 0.000 0.205 17 L C 2.523 179.341 176.870 -0.087 0.000 1.079 17 L CA 0.389 55.200 54.840 -0.048 0.000 0.752 17 L CB -0.261 41.784 42.059 -0.024 0.000 0.906 17 L HN 0.197 nan 8.230 nan 0.000 0.436 18 L N -0.024 121.136 121.223 -0.106 0.000 2.201 18 L HA -0.198 4.143 4.340 0.002 0.000 0.212 18 L C 1.889 178.707 176.870 -0.086 0.000 1.105 18 L CA 1.669 56.386 54.840 -0.205 0.000 0.775 18 L CB -0.646 41.121 42.059 -0.487 0.000 0.913 18 L HN 0.193 nan 8.230 nan 0.000 0.440 19 D N -0.553 119.878 120.400 0.052 0.000 2.221 19 D HA -0.190 4.451 4.640 0.002 0.000 0.204 19 D C 2.253 178.575 176.300 0.036 0.000 0.982 19 D CA 1.129 55.203 54.000 0.124 0.000 0.857 19 D CB -0.121 40.742 40.800 0.106 0.000 0.934 19 D HN 0.372 nan 8.370 nan 0.000 0.475 20 L N 0.125 121.333 121.223 -0.025 0.000 2.265 20 L HA -0.105 4.236 4.340 0.002 0.000 0.215 20 L C 2.241 179.083 176.870 -0.047 0.000 1.117 20 L CA 0.429 55.236 54.840 -0.055 0.000 0.782 20 L CB -0.234 41.750 42.059 -0.126 0.000 0.914 20 L HN 0.072 nan 8.230 nan 0.000 0.441 21 L N -0.708 120.488 121.223 -0.045 0.000 2.376 21 L HA -0.114 4.227 4.340 0.002 0.000 0.219 21 L C 0.810 177.676 176.870 -0.006 0.000 1.133 21 L CA 0.338 55.155 54.840 -0.038 0.000 0.816 21 L CB -0.446 41.578 42.059 -0.058 0.000 0.933 21 L HN 0.415 nan 8.230 nan 0.000 0.449 22 Q N 0.029 119.841 119.800 0.019 0.000 2.475 22 Q HA -0.195 4.146 4.340 0.002 0.000 0.280 22 Q C -0.533 175.492 176.000 0.042 0.000 1.234 22 Q CA 0.491 56.313 55.803 0.031 0.000 0.873 22 Q CB -2.014 26.730 28.738 0.011 0.000 1.256 22 Q HN 0.471 nan 8.270 nan 0.000 0.475 23 L N 1.340 122.606 121.223 0.072 0.000 2.329 23 L HA 0.583 4.924 4.340 0.002 0.000 0.279 23 L C -1.613 175.350 176.870 0.156 0.000 1.014 23 L CA -2.184 52.703 54.840 0.079 0.000 0.814 23 L CB 1.076 43.163 42.059 0.047 0.000 1.257 23 L HN -0.081 nan 8.230 nan 0.000 0.424 24 P HA 0.222 nan 4.420 nan 0.000 0.275 24 P C -1.613 175.779 177.300 0.154 0.000 1.228 24 P CA 0.065 63.205 63.100 0.065 0.000 0.786 24 P CB 0.815 32.523 31.700 0.014 0.000 0.927 25 Y N -1.517 118.761 120.300 -0.037 0.000 2.741 25 Y HA 0.588 5.139 4.550 0.001 0.000 0.339 25 Y C -1.244 174.627 175.900 -0.050 0.000 1.226 25 Y CA -1.101 56.970 58.100 -0.048 0.000 1.072 25 Y CB 0.362 38.788 38.460 -0.057 0.000 1.331 25 Y HN 0.531 nan 8.280 nan 0.000 0.453 26 S N 1.199 116.922 115.700 0.038 0.000 2.671 26 S HA 0.847 5.318 4.470 0.002 0.000 0.299 26 S C -1.294 173.360 174.600 0.090 0.000 1.116 26 S CA -0.863 57.294 58.200 -0.072 0.000 0.912 26 S CB 2.060 65.214 63.200 -0.076 0.000 1.130 26 S HN 0.739 nan 8.310 nan 0.000 0.501 27 I N 1.089 121.671 120.570 0.020 0.000 2.433 27 I HA 0.470 4.641 4.170 0.002 0.000 0.292 27 I C -0.932 175.186 176.117 0.001 0.000 1.001 27 I CA -0.744 60.591 61.300 0.058 0.000 1.119 27 I CB 1.537 39.574 38.000 0.061 0.000 1.289 27 I HN 0.538 nan 8.210 nan 0.000 0.438 28 I N 6.535 127.104 120.570 -0.002 0.000 2.418 28 I HA 0.312 4.483 4.170 0.002 0.000 0.287 28 I C -0.375 175.746 176.117 0.007 0.000 1.008 28 I CA -0.869 60.426 61.300 -0.009 0.000 1.104 28 I CB 2.012 39.999 38.000 -0.021 0.000 1.264 28 I HN 0.172 nan 8.210 nan 0.000 0.438 29 V N 5.136 125.056 119.914 0.009 0.000 2.583 29 V HA 0.300 4.421 4.120 0.002 0.000 0.287 29 V C 0.293 176.395 176.094 0.013 0.000 1.051 29 V CA 0.078 62.382 62.300 0.008 0.000 1.010 29 V CB 1.383 33.210 31.823 0.006 0.000 0.988 29 V HN 0.798 nan 8.190 nan 0.000 0.478 30 S N 3.475 119.177 115.700 0.003 0.000 2.540 30 S HA 0.458 4.929 4.470 0.002 0.000 0.275 30 S C -0.832 173.763 174.600 -0.008 0.000 1.123 30 S CA -0.800 57.401 58.200 0.002 0.000 0.907 30 S CB 1.638 64.838 63.200 -0.001 0.000 1.081 30 S HN 0.797 nan 8.310 nan 0.000 0.476 31 E N 2.186 122.382 120.200 -0.007 0.000 2.044 31 E HA 0.391 4.742 4.350 0.002 0.000 0.282 31 E C -1.123 175.467 176.600 -0.017 0.000 1.031 31 E CA -0.379 56.015 56.400 -0.010 0.000 0.824 31 E CB 1.663 31.360 29.700 -0.005 0.000 1.076 31 E HN 0.295 nan 8.360 nan 0.000 0.395 32 V N 5.065 124.963 119.914 -0.026 0.000 2.376 32 V HA 0.084 4.205 4.120 0.002 0.000 0.287 32 V C -0.428 175.648 176.094 -0.031 0.000 1.015 32 V CA -0.733 61.544 62.300 -0.038 0.000 0.834 32 V CB 1.370 33.154 31.823 -0.066 0.000 1.001 32 V HN 0.607 nan 8.190 nan 0.000 0.428 33 E N 4.417 124.607 120.200 -0.016 0.000 1.802 33 E HA 0.237 4.588 4.350 0.002 0.000 0.265 33 E C -0.534 176.074 176.600 0.013 0.000 1.168 33 E CA -0.193 56.208 56.400 0.002 0.000 1.033 33 E CB 0.880 30.586 29.700 0.011 0.000 1.095 33 E HN 0.635 nan 8.360 nan 0.000 0.436 34 E N 2.892 123.093 120.200 0.002 0.000 2.183 34 E HA 0.297 4.648 4.350 0.002 0.000 0.271 34 E C -0.696 175.967 176.600 0.105 0.000 0.919 34 E CA -0.757 55.659 56.400 0.026 0.000 0.781 34 E CB 1.013 30.641 29.700 -0.120 0.000 1.140 34 E HN 0.358 nan 8.360 nan 0.000 0.402 35 K N 3.566 124.100 120.400 0.224 0.000 2.385 35 K HA 0.429 4.750 4.320 0.002 0.000 0.248 35 K C -1.004 175.754 176.600 0.263 0.000 0.955 35 K CA -0.723 55.673 56.287 0.182 0.000 0.816 35 K CB 0.645 33.206 32.500 0.101 0.000 1.250 35 K HN 0.479 nan 8.250 nan 0.000 0.434 36 L N 1.849 123.163 121.223 0.153 0.000 2.426 36 L HA 0.254 4.595 4.340 0.002 0.000 0.271 36 L C 0.541 177.385 176.870 -0.044 0.000 1.169 36 L CA -0.413 54.493 54.840 0.110 0.000 0.836 36 L CB 0.076 42.184 42.059 0.082 0.000 1.112 36 L HN 0.793 nan 8.230 nan 0.000 0.465 37 N N 1.624 120.198 118.700 -0.209 0.000 2.425 37 N HA 0.280 5.021 4.740 0.002 0.000 0.268 37 N C 0.343 175.706 175.510 -0.245 0.000 0.991 37 N CA -0.967 51.875 53.050 -0.346 0.000 0.931 37 N CB 1.168 39.231 38.487 -0.708 0.000 1.130 37 N HN 0.465 nan 8.380 nan 0.000 0.493 38 R N 1.345 121.753 120.500 -0.153 0.000 2.276 38 R HA -0.124 4.217 4.340 0.002 0.000 0.243 38 R C 0.116 176.374 176.300 -0.070 0.000 1.161 38 R CA 0.857 56.906 56.100 -0.085 0.000 1.007 38 R CB -0.401 29.859 30.300 -0.067 0.000 0.867 38 R HN 0.671 nan 8.270 nan 0.000 0.472 39 N N -0.152 118.464 118.700 -0.140 0.000 2.313 39 N HA 0.101 4.842 4.740 0.002 0.000 0.207 39 N C -0.453 175.140 175.510 0.139 0.000 1.141 39 N CA 0.362 53.377 53.050 -0.058 0.000 0.830 39 N CB 0.313 38.730 38.487 -0.116 0.000 1.008 39 N HN 0.120 nan 8.380 nan 0.000 0.481 40 F N 0.324 120.224 119.950 -0.084 0.000 2.538 40 F HA 0.285 4.812 4.527 0.001 0.000 0.325 40 F C 0.942 176.712 175.800 -0.051 0.000 1.066 40 F CA -1.258 56.697 58.000 -0.075 0.000 0.946 40 F CB 1.595 40.538 39.000 -0.096 0.000 1.199 40 F HN -0.124 nan 8.300 nan 0.000 0.473 41 S N 1.602 117.354 115.700 0.087 0.000 2.632 41 S HA 0.271 4.742 4.470 0.002 0.000 0.267 41 S C -2.230 172.364 174.600 -0.009 0.000 1.276 41 S CA -1.163 57.041 58.200 0.006 0.000 0.998 41 S CB 1.521 64.690 63.200 -0.052 0.000 0.953 41 S HN 0.318 nan 8.310 nan 0.000 0.547 42 P HA -0.074 nan 4.420 nan 0.000 0.216 42 P C 0.981 178.206 177.300 -0.125 0.000 1.150 42 P CA 1.178 64.246 63.100 -0.052 0.000 0.837 42 P CB 0.002 31.661 31.700 -0.068 0.000 0.786 43 E N -0.267 119.797 120.200 -0.227 0.000 2.077 43 E HA -0.179 4.172 4.350 0.002 0.000 0.193 43 E C 1.914 178.393 176.600 -0.201 0.000 0.989 43 E CA 1.217 57.377 56.400 -0.401 0.000 0.800 43 E CB -0.628 28.784 29.700 -0.481 0.000 0.746 43 E HN 0.428 nan 8.360 nan 0.000 0.452 44 E N 0.100 120.188 120.200 -0.187 0.000 2.072 44 E HA -0.077 4.274 4.350 0.002 0.000 0.190 44 E C 1.796 178.351 176.600 -0.075 0.000 0.982 44 E CA 0.585 56.804 56.400 -0.301 0.000 0.803 44 E CB -0.023 29.189 29.700 -0.814 0.000 0.755 44 E HN 0.168 nan 8.360 nan 0.000 0.453 45 N N 0.800 119.560 118.700 0.100 0.000 2.106 45 N HA -0.131 4.610 4.740 0.002 0.000 0.188 45 N C 1.944 177.602 175.510 0.247 0.000 1.029 45 N CA 0.699 53.937 53.050 0.313 0.000 0.848 45 N CB -0.353 38.281 38.487 0.245 0.000 1.007 45 N HN 0.018 nan 8.380 nan 0.000 0.423 46 V N 1.622 121.598 119.914 0.102 0.000 2.407 46 V HA -0.211 3.910 4.120 0.002 0.000 0.248 46 V C 2.096 178.233 176.094 0.072 0.000 1.055 46 V CA 1.686 64.024 62.300 0.064 0.000 1.049 46 V CB -0.229 31.593 31.823 -0.001 0.000 0.662 46 V HN 0.328 nan 8.190 nan 0.000 0.455 47 Q N -1.763 118.090 119.800 0.090 0.000 2.119 47 Q HA -0.246 4.095 4.340 0.002 0.000 0.201 47 Q C 1.957 178.032 176.000 0.124 0.000 0.972 47 Q CA 2.093 57.949 55.803 0.088 0.000 0.847 47 Q CB -0.273 28.534 28.738 0.114 0.000 0.903 47 Q HN 0.842 nan 8.270 nan 0.000 0.433 48 W N 1.360 122.685 121.300 0.041 0.000 2.358 48 W HA -0.144 4.517 4.660 0.000 0.000 0.303 48 W C 1.518 178.072 176.519 0.058 0.000 1.208 48 W CA 1.203 58.602 57.345 0.090 0.000 1.274 48 W CB -0.199 29.396 29.460 0.225 0.000 1.138 48 W HN 0.029 nan 8.180 nan 0.000 0.515 49 L N 0.194 121.434 121.223 0.028 0.000 2.056 49 L HA -0.169 4.172 4.340 0.002 0.000 0.207 49 L C 2.693 179.444 176.870 -0.199 0.000 1.078 49 L CA 1.375 56.120 54.840 -0.159 0.000 0.749 49 L CB -1.451 40.610 42.059 0.004 0.000 0.901 49 L HN 0.043 nan 8.230 nan 0.000 0.433 50 A N 0.146 122.892 122.820 -0.123 0.000 1.902 50 A HA -0.207 4.114 4.320 0.002 0.000 0.217 50 A C 2.343 179.825 177.584 -0.170 0.000 1.181 50 A CA 1.607 53.561 52.037 -0.137 0.000 0.623 50 A CB -0.325 18.598 19.000 -0.128 0.000 0.818 50 A HN 0.308 nan 8.150 nan 0.000 0.443 51 K N -0.746 119.548 120.400 -0.178 0.000 2.057 51 K HA -0.130 4.191 4.320 0.002 0.000 0.206 51 K C 2.294 178.751 176.600 -0.240 0.000 1.050 51 K CA 1.287 57.471 56.287 -0.172 0.000 0.935 51 K CB -0.149 32.283 32.500 -0.112 0.000 0.715 51 K HN 0.431 nan 8.250 nan 0.000 0.439 52 Q N 1.058 120.611 119.800 -0.411 0.000 2.084 52 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 52 Q C 1.910 177.762 176.000 -0.247 0.000 0.978 52 Q CA 1.424 56.978 55.803 -0.415 0.000 0.844 52 Q CB -0.082 28.235 28.738 -0.703 0.000 0.898 52 Q HN 0.314 nan 8.270 nan 0.000 0.426 53 K N 0.493 120.764 120.400 -0.215 0.000 2.026 53 K HA -0.104 4.217 4.320 0.002 0.000 0.208 53 K C 2.140 178.674 176.600 -0.110 0.000 1.048 53 K CA 1.306 57.509 56.287 -0.141 0.000 0.929 53 K CB -0.205 32.221 32.500 -0.123 0.000 0.713 53 K HN 0.137 nan 8.250 nan 0.000 0.439 54 A N 1.884 124.634 122.820 -0.118 0.000 1.877 54 A HA -0.193 4.128 4.320 0.002 0.000 0.216 54 A C 1.908 179.451 177.584 -0.069 0.000 1.186 54 A CA 1.562 53.543 52.037 -0.094 0.000 0.620 54 A CB -0.311 18.625 19.000 -0.106 0.000 0.822 54 A HN 0.193 nan 8.150 nan 0.000 0.443 55 K N -0.274 120.079 120.400 -0.079 0.000 2.147 55 K HA -0.032 4.289 4.320 0.002 0.000 0.205 55 K C 2.229 178.802 176.600 -0.044 0.000 1.049 55 K CA 0.974 57.229 56.287 -0.053 0.000 0.936 55 K CB -0.307 32.157 32.500 -0.059 0.000 0.722 55 K HN 0.447 nan 8.250 nan 0.000 0.446 56 A N 0.913 123.697 122.820 -0.060 0.000 1.933 56 A HA -0.120 4.201 4.320 0.002 0.000 0.218 56 A C 2.300 179.874 177.584 -0.017 0.000 1.175 56 A CA 1.420 53.431 52.037 -0.043 0.000 0.628 56 A CB -0.408 18.560 19.000 -0.054 0.000 0.814 56 A HN 0.077 nan 8.150 nan 0.000 0.444 57 V N -0.718 119.196 119.914 -0.001 0.000 2.446 57 V HA -0.066 4.055 4.120 0.002 0.000 0.244 57 V C 2.986 179.123 176.094 0.072 0.000 1.039 57 V CA 1.429 63.765 62.300 0.061 0.000 1.045 57 V CB -0.979 30.879 31.823 0.058 0.000 0.681 57 V HN 0.571 nan 8.190 nan 0.000 0.459 58 A N 0.062 122.897 122.820 0.025 0.000 1.978 58 A HA -0.270 4.051 4.320 0.002 0.000 0.220 58 A C 1.908 179.499 177.584 0.012 0.000 1.170 58 A CA 2.108 54.159 52.037 0.023 0.000 0.636 58 A CB -0.610 18.393 19.000 0.005 0.000 0.810 58 A HN 0.528 nan 8.150 nan 0.000 0.448 59 D N -0.043 120.351 120.400 -0.009 0.000 2.144 59 D HA -0.100 4.541 4.640 0.002 0.000 0.199 59 D C 1.783 178.046 176.300 -0.062 0.000 0.984 59 D CA 1.020 55.007 54.000 -0.021 0.000 0.834 59 D CB -0.235 40.551 40.800 -0.023 0.000 0.955 59 D HN 0.494 nan 8.370 nan 0.000 0.465 60 L N -0.510 120.636 121.223 -0.127 0.000 2.341 60 L HA -0.011 4.330 4.340 0.002 0.000 0.214 60 L C 0.496 177.021 176.870 -0.576 0.000 1.115 60 L CA 0.743 55.381 54.840 -0.335 0.000 0.820 60 L CB 0.067 41.881 42.059 -0.408 0.000 0.944 60 L HN 0.082 nan 8.230 nan 0.000 0.452 61 H N -0.284 118.813 119.070 0.046 0.000 2.379 61 H HA 0.198 4.754 4.556 0.001 0.000 0.229 61 H C -1.746 173.590 175.328 0.013 0.000 1.423 61 H CA -1.509 54.584 56.048 0.076 0.000 1.375 61 H CB 0.581 30.337 29.762 -0.010 0.000 1.592 61 H HN 0.018 nan 8.280 nan 0.000 0.507 62 P HA -0.178 nan 4.420 nan 0.000 0.226 62 P C 1.194 178.570 177.300 0.126 0.000 1.146 62 P CA 1.203 64.369 63.100 0.111 0.000 0.773 62 P CB 0.062 31.820 31.700 0.097 0.000 0.772 63 H N -1.172 117.947 119.070 0.082 0.000 2.548 63 H HA 0.453 5.009 4.556 0.000 0.000 0.265 63 H C 0.641 176.015 175.328 0.077 0.000 0.969 63 H CA -0.055 56.038 56.048 0.074 0.000 1.155 63 H CB -0.349 29.453 29.762 0.066 0.000 1.394 63 H HN -0.013 nan 8.280 nan 0.000 0.570 64 A N 1.347 123.896 122.820 -0.453 0.000 2.247 64 A HA 0.598 4.919 4.320 0.002 0.000 0.313 64 A C -0.216 177.305 177.584 -0.104 0.000 1.109 64 A CA -0.779 51.071 52.037 -0.311 0.000 0.890 64 A CB 0.752 19.507 19.000 -0.408 0.000 1.239 64 A HN 0.242 nan 8.150 nan 0.000 0.506 65 I N 0.856 121.374 120.570 -0.085 0.000 2.330 65 I HA 0.345 4.516 4.170 0.002 0.000 0.289 65 I C -0.965 175.073 176.117 -0.132 0.000 1.001 65 I CA -0.461 60.788 61.300 -0.085 0.000 1.193 65 I CB 1.596 39.536 38.000 -0.101 0.000 1.345 65 I HN 0.225 nan 8.210 nan 0.000 0.461 66 V N 7.597 127.433 119.914 -0.130 0.000 2.435 66 V HA 0.467 4.588 4.120 0.002 0.000 0.290 66 V C 0.076 176.069 176.094 -0.168 0.000 1.030 66 V CA -0.541 61.685 62.300 -0.123 0.000 0.881 66 V CB 1.971 33.749 31.823 -0.074 0.000 0.983 66 V HN 0.473 nan 8.190 nan 0.000 0.445 67 I N 3.652 124.119 120.570 -0.171 0.000 2.354 67 I HA 0.705 4.876 4.170 0.002 0.000 0.292 67 I C 0.636 176.660 176.117 -0.155 0.000 0.989 67 I CA -0.125 61.059 61.300 -0.193 0.000 1.188 67 I CB 1.818 39.687 38.000 -0.218 0.000 1.342 67 I HN 0.750 nan 8.210 nan 0.000 0.457 68 G N 4.145 112.850 108.800 -0.158 0.000 2.519 68 G HA2 0.859 4.820 3.960 0.002 0.000 0.307 68 G HA3 0.859 4.820 3.960 0.002 0.000 0.307 68 G C -1.520 173.289 174.900 -0.152 0.000 1.266 68 G CA -0.551 44.467 45.100 -0.138 0.000 0.970 68 G HN 0.789 nan 8.290 nan 0.000 0.481 69 A N 0.655 123.400 122.820 -0.126 0.000 2.587 69 A HA 0.839 5.160 4.320 0.002 0.000 0.293 69 A C -1.728 175.805 177.584 -0.086 0.000 1.087 69 A CA -0.569 51.396 52.037 -0.121 0.000 0.692 69 A CB 2.373 21.306 19.000 -0.112 0.000 1.291 69 A HN 0.790 nan 8.150 nan 0.000 0.407 70 D N -0.916 119.443 120.400 -0.069 0.000 2.837 70 D HA 0.663 5.304 4.640 0.002 0.000 0.220 70 D C -1.193 175.093 176.300 -0.023 0.000 1.236 70 D CA 0.173 54.147 54.000 -0.042 0.000 0.838 70 D CB 2.006 42.785 40.800 -0.035 0.000 1.647 70 D HN 0.443 nan 8.370 nan 0.000 0.486 71 T N 2.875 117.419 114.554 -0.016 0.000 2.861 71 T HA 0.566 4.917 4.350 0.002 0.000 0.287 71 T C -0.531 174.168 174.700 -0.001 0.000 1.003 71 T CA -0.593 61.504 62.100 -0.005 0.000 0.977 71 T CB 1.164 70.025 68.868 -0.011 0.000 0.996 71 T HN 0.299 nan 8.240 nan 0.000 0.448 72 M N 2.412 122.017 119.600 0.008 0.000 2.465 72 M HA 0.565 5.046 4.480 0.002 0.000 0.316 72 M C -1.068 175.250 176.300 0.030 0.000 1.121 72 M CA -1.053 54.253 55.300 0.010 0.000 0.934 72 M CB 2.548 35.150 32.600 0.003 0.000 1.692 72 M HN 0.237 nan 8.290 nan 0.000 0.444 73 V N 2.168 122.101 119.914 0.031 0.000 2.357 73 V HA 0.393 4.514 4.120 0.002 0.000 0.284 73 V C -0.841 175.270 176.094 0.027 0.000 1.018 73 V CA -0.498 61.842 62.300 0.067 0.000 0.841 73 V CB 1.131 32.980 31.823 0.044 0.000 0.991 73 V HN 0.952 nan 8.190 nan 0.000 0.437 74 c N 5.970 124.604 118.600 0.056 0.000 2.455 74 c HA 0.723 5.294 4.570 0.002 0.000 0.320 74 c C -0.318 173.786 174.090 0.024 0.000 1.226 74 c CA -0.858 55.481 56.329 0.017 0.000 1.569 74 c CB 1.265 43.777 42.510 0.003 0.000 2.200 74 c HN 0.718 nan 8.230 nan 0.000 0.491 75 L N 3.521 124.735 121.223 -0.015 0.000 2.342 75 L HA 0.467 4.808 4.340 0.002 0.000 0.276 75 L C -0.314 176.544 176.870 -0.021 0.000 0.997 75 L CA 0.686 55.513 54.840 -0.022 0.000 0.838 75 L CB 0.404 42.423 42.059 -0.068 0.000 1.224 75 L HN 0.769 nan 8.230 nan 0.000 0.416 76 D N 4.552 124.944 120.400 -0.014 0.000 2.689 76 D HA -0.204 4.437 4.640 0.002 0.000 0.237 76 D C 1.154 177.445 176.300 -0.014 0.000 1.148 76 D CA 1.438 55.429 54.000 -0.015 0.000 0.656 76 D CB -0.980 39.808 40.800 -0.019 0.000 1.050 76 D HN 1.158 nan 8.370 nan 0.000 0.426 77 G N -0.007 108.784 108.800 -0.014 0.000 2.284 77 G HA2 -0.370 3.591 3.960 0.002 0.000 0.247 77 G HA3 -0.370 3.591 3.960 0.002 0.000 0.247 77 G C 0.174 175.066 174.900 -0.014 0.000 1.012 77 G CA 0.595 45.687 45.100 -0.014 0.000 0.618 77 G HN 0.616 nan 8.290 nan 0.000 0.521 78 E N 0.512 120.702 120.200 -0.016 0.000 2.227 78 E HA 0.518 4.869 4.350 0.002 0.000 0.282 78 E C -0.187 176.401 176.600 -0.020 0.000 1.015 78 E CA -0.583 55.806 56.400 -0.017 0.000 0.823 78 E CB 0.599 30.287 29.700 -0.021 0.000 1.081 78 E HN 0.311 nan 8.360 nan 0.000 0.396 79 c N 4.962 123.553 118.600 -0.015 0.000 2.376 79 c HA 0.502 5.073 4.570 0.002 0.000 0.335 79 c C -0.063 174.016 174.090 -0.019 0.000 1.229 79 c CA -0.860 55.460 56.329 -0.015 0.000 1.867 79 c CB 0.034 42.541 42.510 -0.005 0.000 2.319 79 c HN 0.663 nan 8.230 nan 0.000 0.515 80 L N 2.443 123.649 121.223 -0.028 0.000 2.325 80 L HA 0.701 5.042 4.340 0.002 0.000 0.279 80 L C 0.845 177.704 176.870 -0.018 0.000 1.054 80 L CA 0.160 54.983 54.840 -0.029 0.000 0.804 80 L CB 0.859 42.889 42.059 -0.048 0.000 1.200 80 L HN 0.908 nan 8.230 nan 0.000 0.436 81 G N 1.482 110.273 108.800 -0.014 0.000 2.795 81 G HA2 0.458 4.419 3.960 0.002 0.000 0.267 81 G HA3 0.458 4.419 3.960 0.002 0.000 0.267 81 G C -0.856 174.037 174.900 -0.012 0.000 1.362 81 G CA -0.811 44.283 45.100 -0.011 0.000 1.048 81 G HN 0.506 nan 8.290 nan 0.000 0.547 82 K N 1.379 121.772 120.400 -0.012 0.000 2.270 82 K HA 0.265 4.586 4.320 0.002 0.000 0.276 82 K C -2.366 174.227 176.600 -0.012 0.000 1.023 82 K CA -1.153 55.126 56.287 -0.013 0.000 0.955 82 K CB 1.226 33.717 32.500 -0.016 0.000 0.975 82 K HN 0.245 nan 8.250 nan 0.000 0.471 83 P HA 0.108 nan 4.420 nan 0.000 0.287 83 P C -0.771 176.521 177.300 -0.013 0.000 1.294 83 P CA -0.327 62.764 63.100 -0.016 0.000 0.776 83 P CB 1.347 33.031 31.700 -0.027 0.000 0.889 84 Q N 1.182 120.978 119.800 -0.006 0.000 2.415 84 Q HA 0.103 4.444 4.340 0.002 0.000 0.206 84 Q C -0.082 175.921 176.000 0.005 0.000 0.946 84 Q CA 0.780 56.582 55.803 -0.001 0.000 0.951 84 Q CB -0.086 28.653 28.738 0.001 0.000 1.026 84 Q HN 0.557 nan 8.270 nan 0.000 0.510 85 D N -2.063 118.340 120.400 0.005 0.000 2.927 85 D HA 0.045 4.686 4.640 0.002 0.000 0.219 85 D C 0.071 176.378 176.300 0.012 0.000 1.248 85 D CA -0.463 53.549 54.000 0.020 0.000 0.861 85 D CB 0.998 41.817 40.800 0.031 0.000 1.677 85 D HN -0.110 nan 8.370 nan 0.000 0.511 86 Q N 1.556 121.378 119.800 0.037 0.000 2.181 86 Q HA -0.222 4.119 4.340 0.002 0.000 0.205 86 Q C 1.064 177.035 176.000 -0.049 0.000 0.980 86 Q CA 1.625 57.434 55.803 0.010 0.000 0.862 86 Q CB 0.220 29.042 28.738 0.140 0.000 0.905 86 Q HN 0.530 nan 8.270 nan 0.000 0.429 87 E N 0.532 120.794 120.200 0.103 0.000 2.208 87 E HA -0.177 4.174 4.350 0.002 0.000 0.193 87 E C 1.496 178.099 176.600 0.005 0.000 0.988 87 E CA 1.197 57.684 56.400 0.144 0.000 0.828 87 E CB 0.053 29.875 29.700 0.204 0.000 0.763 87 E HN 0.490 nan 8.360 nan 0.000 0.478 88 E N -0.718 119.472 120.200 -0.016 0.000 2.076 88 E HA -0.089 4.262 4.350 0.002 0.000 0.190 88 E C 1.917 178.472 176.600 -0.075 0.000 0.979 88 E CA 0.720 57.101 56.400 -0.031 0.000 0.807 88 E CB -0.135 29.556 29.700 -0.015 0.000 0.761 88 E HN 0.300 nan 8.360 nan 0.000 0.454 89 A N 1.619 124.374 122.820 -0.108 0.000 1.873 89 A HA -0.224 4.097 4.320 0.002 0.000 0.218 89 A C 2.445 179.914 177.584 -0.192 0.000 1.193 89 A CA 2.234 54.194 52.037 -0.128 0.000 0.629 89 A CB -1.063 17.841 19.000 -0.159 0.000 0.826 89 A HN 0.406 nan 8.150 nan 0.000 0.447 90 A N -1.085 121.512 122.820 -0.372 0.000 1.978 90 A HA -0.116 4.205 4.320 0.002 0.000 0.220 90 A C 2.453 179.918 177.584 -0.198 0.000 1.170 90 A CA 2.294 54.056 52.037 -0.457 0.000 0.636 90 A CB -0.850 17.647 19.000 -0.838 0.000 0.810 90 A HN 0.608 nan 8.150 nan 0.000 0.448 91 S N -1.099 114.529 115.700 -0.120 0.000 2.357 91 S HA -0.116 4.355 4.470 0.002 0.000 0.221 91 S C 2.098 176.658 174.600 -0.066 0.000 1.031 91 S CA 1.583 59.748 58.200 -0.058 0.000 0.982 91 S CB -0.373 62.809 63.200 -0.029 0.000 0.853 91 S HN 0.556 nan 8.310 nan 0.000 0.458 92 M N 0.684 120.242 119.600 -0.070 0.000 2.086 92 M HA -0.034 4.447 4.480 0.002 0.000 0.261 92 M C 2.107 178.353 176.300 -0.090 0.000 1.067 92 M CA 1.408 56.665 55.300 -0.071 0.000 1.116 92 M CB -0.508 32.066 32.600 -0.044 0.000 1.348 92 M HN 0.321 nan 8.290 nan 0.000 0.407 93 L N -0.590 120.593 121.223 -0.067 0.000 2.079 93 L HA -0.232 4.109 4.340 0.002 0.000 0.210 93 L C 2.646 179.453 176.870 -0.104 0.000 1.081 93 L CA 1.023 55.824 54.840 -0.065 0.000 0.752 93 L CB -0.663 41.364 42.059 -0.052 0.000 0.896 93 L HN 0.258 nan 8.230 nan 0.000 0.433 94 R N 0.581 121.024 120.500 -0.094 0.000 2.092 94 R HA -0.099 4.242 4.340 0.002 0.000 0.231 94 R C 2.277 178.533 176.300 -0.073 0.000 1.119 94 R CA 1.416 57.474 56.100 -0.070 0.000 0.970 94 R CB -0.294 29.981 30.300 -0.042 0.000 0.864 94 R HN 0.226 nan 8.270 nan 0.000 0.440 95 R N -0.191 120.256 120.500 -0.090 0.000 2.075 95 R HA -0.012 4.329 4.340 0.002 0.000 0.232 95 R C 2.240 178.453 176.300 -0.146 0.000 1.126 95 R CA 1.556 57.597 56.100 -0.099 0.000 0.963 95 R CB -0.404 29.836 30.300 -0.100 0.000 0.858 95 R HN 0.260 nan 8.270 nan 0.000 0.435 96 L N 0.718 121.804 121.223 -0.227 0.000 2.217 96 L HA -0.026 4.316 4.340 0.002 0.000 0.211 96 L C 1.363 178.076 176.870 -0.260 0.000 1.107 96 L CA 0.110 54.708 54.840 -0.403 0.000 0.783 96 L CB -0.304 41.296 42.059 -0.764 0.000 0.919 96 L HN 0.050 nan 8.230 nan 0.000 0.442 97 S N 0.448 116.092 115.700 -0.093 0.000 2.563 97 S HA 0.159 4.630 4.470 0.002 0.000 0.294 97 S C 1.327 175.945 174.600 0.029 0.000 1.279 97 S CA 0.388 58.600 58.200 0.020 0.000 1.069 97 S CB 0.271 63.461 63.200 -0.018 0.000 0.828 97 S HN 0.630 nan 8.310 nan 0.000 0.497 98 G N 4.182 113.037 108.800 0.092 0.000 2.258 98 G HA2 -0.289 3.672 3.960 0.002 0.000 0.274 98 G HA3 -0.289 3.672 3.960 0.002 0.000 0.274 98 G C 0.000 174.909 174.900 0.015 0.000 1.021 98 G CA 1.091 46.230 45.100 0.065 0.000 0.798 98 G HN 1.167 nan 8.290 nan 0.000 0.507 99 R N -2.661 117.837 120.500 -0.004 0.000 2.870 99 R HA 0.807 5.148 4.340 0.002 0.000 0.262 99 R C -0.644 175.619 176.300 -0.062 0.000 1.112 99 R CA -0.597 55.479 56.100 -0.039 0.000 0.976 99 R CB 0.485 30.757 30.300 -0.047 0.000 1.261 99 R HN 0.116 nan 8.270 nan 0.000 0.453 100 S N 0.311 115.967 115.700 -0.073 0.000 2.593 100 S HA 0.516 4.987 4.470 0.002 0.000 0.297 100 S C -0.974 173.582 174.600 -0.072 0.000 1.112 100 S CA -0.771 57.362 58.200 -0.111 0.000 1.043 100 S CB 0.835 63.972 63.200 -0.106 0.000 1.054 100 S HN 0.701 nan 8.310 nan 0.000 0.516 101 H N -0.997 117.985 119.070 -0.148 0.000 2.960 101 H HA 0.656 5.213 4.556 0.002 0.000 0.338 101 H C -1.498 173.791 175.328 -0.065 0.000 1.261 101 H CA -0.981 54.992 56.048 -0.126 0.000 1.136 101 H CB 0.892 30.539 29.762 -0.191 0.000 1.875 101 H HN 0.438 nan 8.280 nan 0.000 0.550 102 S N 0.623 116.379 115.700 0.092 0.000 2.472 102 S HA 0.432 4.903 4.470 0.002 0.000 0.303 102 S C -0.412 174.275 174.600 0.144 0.000 1.099 102 S CA -0.754 57.472 58.200 0.043 0.000 1.077 102 S CB 1.615 64.831 63.200 0.027 0.000 1.031 102 S HN 0.412 nan 8.310 nan 0.000 0.487 103 V N 4.562 124.533 119.914 0.095 0.000 2.357 103 V HA 0.474 4.595 4.120 0.002 0.000 0.284 103 V C -0.532 175.607 176.094 0.075 0.000 1.018 103 V CA -0.476 61.895 62.300 0.119 0.000 0.841 103 V CB 0.915 32.814 31.823 0.127 0.000 0.991 103 V HN 0.762 nan 8.190 nan 0.000 0.437 104 I N 4.054 124.657 120.570 0.055 0.000 2.389 104 I HA 0.469 4.640 4.170 0.002 0.000 0.288 104 I C -0.034 176.115 176.117 0.053 0.000 0.999 104 I CA -0.136 61.192 61.300 0.046 0.000 1.129 104 I CB 1.931 39.900 38.000 -0.053 0.000 1.288 104 I HN 0.460 nan 8.210 nan 0.000 0.444 105 T N 5.235 119.849 114.554 0.099 0.000 2.792 105 T HA 0.685 5.036 4.350 0.002 0.000 0.280 105 T C -0.212 174.541 174.700 0.088 0.000 0.990 105 T CA -0.495 61.646 62.100 0.069 0.000 0.960 105 T CB 1.689 70.593 68.868 0.060 0.000 0.939 105 T HN 0.668 nan 8.240 nan 0.000 0.439 106 A N 2.868 125.695 122.820 0.012 0.000 2.340 106 A HA 0.884 5.205 4.320 0.002 0.000 0.331 106 A C -0.752 176.692 177.584 -0.233 0.000 1.140 106 A CA -0.622 51.374 52.037 -0.068 0.000 0.801 106 A CB 1.085 20.075 19.000 -0.018 0.000 1.234 106 A HN 0.661 nan 8.150 nan 0.000 0.469 107 V N 0.922 120.515 119.914 -0.535 0.000 2.638 107 V HA 0.667 4.788 4.120 0.002 0.000 0.306 107 V C -0.048 175.704 176.094 -0.571 0.000 1.052 107 V CA -0.436 61.518 62.300 -0.577 0.000 0.885 107 V CB 1.928 33.295 31.823 -0.760 0.000 0.999 107 V HN 0.935 nan 8.190 nan 0.000 0.424 108 S N 4.929 120.433 115.700 -0.326 0.000 2.502 108 S HA 0.786 5.257 4.470 0.002 0.000 0.304 108 S C -0.994 173.486 174.600 -0.201 0.000 1.097 108 S CA -0.487 57.579 58.200 -0.222 0.000 1.045 108 S CB 0.875 63.986 63.200 -0.147 0.000 1.019 108 S HN 0.543 nan 8.310 nan 0.000 0.481 109 I N 4.497 124.963 120.570 -0.173 0.000 2.418 109 I HA 0.423 4.594 4.170 0.002 0.000 0.287 109 I C -0.558 175.472 176.117 -0.146 0.000 1.008 109 I CA -0.651 60.475 61.300 -0.289 0.000 1.104 109 I CB 1.740 39.384 38.000 -0.594 0.000 1.264 109 I HN 0.428 nan 8.210 nan 0.000 0.438 110 Q N 5.322 125.056 119.800 -0.110 0.000 2.333 110 Q HA 0.845 5.186 4.340 0.002 0.000 0.267 110 Q C -0.948 175.092 176.000 0.068 0.000 1.012 110 Q CA -0.672 55.148 55.803 0.028 0.000 0.824 110 Q CB 3.074 31.813 28.738 0.002 0.000 1.290 110 Q HN 0.801 nan 8.270 nan 0.000 0.449 111 A N 1.361 124.293 122.820 0.188 0.000 2.587 111 A HA 0.459 4.780 4.320 0.002 0.000 0.293 111 A C 0.384 178.063 177.584 0.159 0.000 1.087 111 A CA -0.569 51.580 52.037 0.186 0.000 0.692 111 A CB 0.950 20.143 19.000 0.323 0.000 1.291 111 A HN 0.687 nan 8.150 nan 0.000 0.407 112 E N 0.783 121.056 120.200 0.121 0.000 2.204 112 E HA -0.199 4.152 4.350 0.002 0.000 0.195 112 E C 0.714 177.370 176.600 0.093 0.000 0.990 112 E CA 2.126 58.583 56.400 0.096 0.000 0.821 112 E CB -0.225 29.525 29.700 0.084 0.000 0.750 112 E HN 0.591 nan 8.360 nan 0.000 0.477 113 N N -0.364 118.402 118.700 0.109 0.000 2.187 113 N HA 0.070 4.811 4.740 0.002 0.000 0.212 113 N C -0.875 174.687 175.510 0.087 0.000 1.152 113 N CA -0.201 52.892 53.050 0.072 0.000 0.872 113 N CB -0.022 38.492 38.487 0.046 0.000 1.025 113 N HN 0.421 nan 8.380 nan 0.000 0.514 114 H N -0.567 118.510 119.070 0.011 0.000 3.139 114 H HA 0.356 4.914 4.556 0.004 0.000 0.325 114 H C -1.733 173.699 175.328 0.172 0.000 1.146 114 H CA -0.583 55.423 56.048 -0.069 0.000 1.351 114 H CB 1.178 30.670 29.762 -0.450 0.000 2.005 114 H HN 0.189 nan 8.280 nan 0.000 0.517 115 S N 3.790 119.760 115.700 0.450 0.000 2.564 115 S HA 0.554 5.025 4.470 0.002 0.000 0.274 115 S C -1.047 173.776 174.600 0.372 0.000 1.124 115 S CA -0.940 57.481 58.200 0.369 0.000 0.869 115 S CB 2.960 66.287 63.200 0.212 0.000 1.105 115 S HN 0.721 nan 8.310 nan 0.000 0.472 116 E N 0.415 120.801 120.200 0.310 0.000 2.347 116 E HA 0.542 4.893 4.350 0.002 0.000 0.285 116 E C -1.775 174.923 176.600 0.164 0.000 0.925 116 E CA -0.475 56.091 56.400 0.277 0.000 0.779 116 E CB 2.048 31.981 29.700 0.388 0.000 1.233 116 E HN 0.749 nan 8.360 nan 0.000 0.414 117 T N 3.836 118.480 114.554 0.151 0.000 2.916 117 T HA 0.692 5.043 4.350 0.002 0.000 0.298 117 T C -1.199 173.572 174.700 0.118 0.000 1.031 117 T CA -0.609 61.500 62.100 0.016 0.000 0.993 117 T CB 0.519 69.397 68.868 0.016 0.000 1.045 117 T HN 0.418 nan 8.240 nan 0.000 0.454 118 F N 0.278 120.249 119.950 0.035 0.000 2.741 118 F HA 0.812 5.339 4.527 0.001 0.000 0.313 118 F C -1.686 174.148 175.800 0.057 0.000 1.153 118 F CA -1.813 56.186 58.000 -0.002 0.000 0.931 118 F CB 0.981 39.949 39.000 -0.054 0.000 1.335 118 F HN 0.646 nan 8.300 nan 0.000 0.460 119 Y N -0.685 119.764 120.300 0.249 0.000 2.570 119 Y HA 0.753 5.304 4.550 0.002 0.000 0.345 119 Y C -1.756 174.292 175.900 0.247 0.000 1.014 119 Y CA -1.467 56.725 58.100 0.153 0.000 1.063 119 Y CB 1.731 40.230 38.460 0.066 0.000 1.272 119 Y HN 0.836 nan 8.280 nan 0.000 0.477 120 D N 2.267 122.916 120.400 0.415 0.000 2.757 120 D HA 0.233 4.874 4.640 0.002 0.000 0.249 120 D C -1.754 174.735 176.300 0.315 0.000 1.168 120 D CA -0.570 53.598 54.000 0.279 0.000 0.870 120 D CB 2.072 43.014 40.800 0.238 0.000 1.411 120 D HN 0.795 nan 8.370 nan 0.000 0.525 121 K N 2.296 122.866 120.400 0.283 0.000 2.221 121 K HA 0.485 4.806 4.320 0.002 0.000 0.258 121 K C -1.214 175.454 176.600 0.114 0.000 0.944 121 K CA -0.361 56.050 56.287 0.207 0.000 0.823 121 K CB 1.620 34.264 32.500 0.240 0.000 1.113 121 K HN 0.271 nan 8.250 nan 0.000 0.431 122 T N 2.803 117.402 114.554 0.074 0.000 2.848 122 T HA 0.136 4.487 4.350 0.002 0.000 0.285 122 T C -1.238 173.454 174.700 -0.014 0.000 0.995 122 T CA -0.640 61.481 62.100 0.034 0.000 0.970 122 T CB 1.345 70.234 68.868 0.035 0.000 0.976 122 T HN 0.648 nan 8.240 nan 0.000 0.441 123 E N 2.934 123.112 120.200 -0.037 0.000 2.194 123 E HA 0.446 4.797 4.350 0.002 0.000 0.284 123 E C -1.162 175.353 176.600 -0.143 0.000 1.035 123 E CA -0.544 55.799 56.400 -0.094 0.000 0.836 123 E CB 0.658 30.318 29.700 -0.068 0.000 1.070 123 E HN 0.282 nan 8.360 nan 0.000 0.401 124 V N 3.749 123.481 119.914 -0.303 0.000 2.409 124 V HA 0.545 4.666 4.120 0.002 0.000 0.291 124 V C -0.114 175.800 176.094 -0.301 0.000 1.020 124 V CA -0.669 61.452 62.300 -0.299 0.000 0.848 124 V CB 1.203 32.795 31.823 -0.384 0.000 0.990 124 V HN 0.798 nan 8.190 nan 0.000 0.430 125 A N 5.116 127.869 122.820 -0.113 0.000 2.305 125 A HA 0.881 5.202 4.320 0.002 0.000 0.322 125 A C -1.031 176.604 177.584 0.084 0.000 1.187 125 A CA -0.281 51.711 52.037 -0.074 0.000 0.825 125 A CB 0.615 19.528 19.000 -0.145 0.000 1.164 125 A HN 0.542 nan 8.150 nan 0.000 0.498 126 F N 0.323 120.150 119.950 -0.204 0.000 2.483 126 F HA 0.583 5.111 4.527 0.002 0.000 0.329 126 F C 0.006 175.694 175.800 -0.186 0.000 1.064 126 F CA -1.324 56.573 58.000 -0.171 0.000 0.986 126 F CB 1.172 40.099 39.000 -0.121 0.000 1.218 126 F HN 0.658 nan 8.300 nan 0.000 0.484 127 W N 0.688 122.024 121.300 0.060 0.000 2.215 127 W HA 0.389 5.050 4.660 0.002 0.000 0.342 127 W C 0.236 176.761 176.519 0.009 0.000 1.237 127 W CA -0.451 56.905 57.345 0.018 0.000 1.283 127 W CB 0.557 30.010 29.460 -0.012 0.000 1.131 127 W HN 0.256 nan 8.180 nan 0.000 0.606 128 S N 2.779 118.654 115.700 0.292 0.000 2.515 128 S HA 0.175 4.646 4.470 0.002 0.000 0.285 128 S C -0.110 174.549 174.600 0.098 0.000 1.265 128 S CA -0.431 57.857 58.200 0.146 0.000 1.079 128 S CB -0.270 63.003 63.200 0.122 0.000 0.877 128 S HN 0.180 nan 8.310 nan 0.000 0.493 129 L N 3.074 124.302 121.223 0.009 0.000 2.343 129 L HA 0.494 4.835 4.340 0.002 0.000 0.275 129 L C 0.763 177.621 176.870 -0.021 0.000 1.056 129 L CA -0.680 54.115 54.840 -0.074 0.000 0.804 129 L CB 1.314 43.187 42.059 -0.309 0.000 1.203 129 L HN 0.646 nan 8.230 nan 0.000 0.440 130 S N -0.095 115.612 115.700 0.011 0.000 2.687 130 S HA 0.282 4.753 4.470 0.002 0.000 0.283 130 S C 0.648 175.299 174.600 0.086 0.000 1.170 130 S CA -0.807 57.423 58.200 0.050 0.000 1.008 130 S CB 1.966 65.203 63.200 0.061 0.000 1.026 130 S HN 0.569 nan 8.310 nan 0.000 0.541 131 E N 1.405 121.683 120.200 0.129 0.000 2.085 131 E HA -0.165 4.186 4.350 0.002 0.000 0.194 131 E C 1.765 178.549 176.600 0.306 0.000 0.994 131 E CA 1.680 58.226 56.400 0.243 0.000 0.801 131 E CB -0.423 29.422 29.700 0.242 0.000 0.743 131 E HN 0.815 nan 8.360 nan 0.000 0.453 132 E N 0.978 121.302 120.200 0.206 0.000 2.012 132 E HA -0.190 4.161 4.350 0.002 0.000 0.197 132 E C 2.140 178.876 176.600 0.227 0.000 1.007 132 E CA 1.360 57.879 56.400 0.198 0.000 0.816 132 E CB -0.193 29.582 29.700 0.124 0.000 0.762 132 E HN 0.293 nan 8.360 nan 0.000 0.451 133 E N 0.530 120.843 120.200 0.188 0.000 2.048 133 E HA -0.248 4.103 4.350 0.002 0.000 0.202 133 E C 2.201 178.996 176.600 0.324 0.000 1.021 133 E CA 1.456 58.002 56.400 0.243 0.000 0.825 133 E CB -0.280 29.549 29.700 0.215 0.000 0.756 133 E HN 0.248 nan 8.360 nan 0.000 0.454 134 I N -0.317 120.368 120.570 0.190 0.000 2.069 134 I HA -0.301 3.870 4.170 0.002 0.000 0.237 134 I C 2.295 178.485 176.117 0.123 0.000 1.053 134 I CA 1.576 62.943 61.300 0.112 0.000 1.311 134 I CB -0.524 37.416 38.000 -0.101 0.000 1.030 134 I HN 0.274 nan 8.210 nan 0.000 0.398 135 W N 1.202 122.592 121.300 0.151 0.000 2.338 135 W HA -0.234 4.427 4.660 0.002 0.000 0.304 135 W C 3.064 179.659 176.519 0.127 0.000 1.212 135 W CA 2.063 59.477 57.345 0.115 0.000 1.264 135 W CB -0.950 28.554 29.460 0.074 0.000 1.142 135 W HN 0.277 nan 8.180 nan 0.000 0.512 136 T N -2.850 111.922 114.554 0.363 0.000 2.803 136 T HA -0.351 4.000 4.350 0.002 0.000 0.269 136 T C 1.543 176.403 174.700 0.266 0.000 1.052 136 T CA 1.483 63.742 62.100 0.265 0.000 1.136 136 T CB -1.026 67.972 68.868 0.215 0.000 0.864 136 T HN 0.252 nan 8.240 nan 0.000 0.467 137 Y N 2.207 122.611 120.300 0.174 0.000 2.314 137 Y HA 0.219 4.770 4.550 0.002 0.000 0.293 137 Y C 1.921 177.887 175.900 0.111 0.000 1.129 137 Y CA -0.059 58.127 58.100 0.143 0.000 1.201 137 Y CB -0.428 38.203 38.460 0.285 0.000 0.999 137 Y HN 0.266 nan 8.280 nan 0.000 0.541 138 I N -0.182 120.372 120.570 -0.026 0.000 2.353 138 I HA -0.206 3.965 4.170 0.002 0.000 0.248 138 I C 1.912 177.999 176.117 -0.050 0.000 1.119 138 I CA 1.286 62.489 61.300 -0.163 0.000 1.417 138 I CB -0.496 37.410 38.000 -0.157 0.000 1.078 138 I HN 0.145 nan 8.210 nan 0.000 0.421 139 E N 0.781 121.027 120.200 0.077 0.000 2.333 139 E HA -0.197 4.154 4.350 0.002 0.000 0.198 139 E C 2.086 178.704 176.600 0.031 0.000 1.007 139 E CA 1.730 58.183 56.400 0.088 0.000 0.845 139 E CB -0.176 29.603 29.700 0.130 0.000 0.766 139 E HN 0.612 nan 8.360 nan 0.000 0.507 140 T N -1.423 113.127 114.554 -0.007 0.000 3.055 140 T HA -0.054 4.297 4.350 0.002 0.000 0.265 140 T C 0.895 175.559 174.700 -0.059 0.000 1.111 140 T CA 0.584 62.674 62.100 -0.017 0.000 1.118 140 T CB -0.144 68.726 68.868 0.003 0.000 0.909 140 T HN 0.127 nan 8.240 nan 0.000 0.501 141 K N 0.068 120.406 120.400 -0.102 0.000 3.446 141 K HA -0.224 4.097 4.320 0.002 0.000 0.312 141 K C 0.956 177.478 176.600 -0.130 0.000 1.329 141 K CA 1.282 57.512 56.287 -0.096 0.000 0.935 141 K CB -1.590 30.886 32.500 -0.040 0.000 1.281 141 K HN 0.579 nan 8.250 nan 0.000 0.457 142 E N 0.490 120.562 120.200 -0.214 0.000 2.076 142 E HA -0.083 4.268 4.350 0.002 0.000 0.190 142 E C -1.038 175.451 176.600 -0.186 0.000 0.979 142 E CA 0.860 57.159 56.400 -0.168 0.000 0.807 142 E CB -0.208 29.435 29.700 -0.096 0.000 0.761 142 E HN 0.422 nan 8.360 nan 0.000 0.454 143 P HA -0.025 nan 4.420 nan 0.000 0.245 143 P C 0.941 178.186 177.300 -0.091 0.000 1.212 143 P CA 0.752 63.749 63.100 -0.171 0.000 0.774 143 P CB 0.140 31.692 31.700 -0.247 0.000 0.999 144 M N -0.257 119.280 119.600 -0.104 0.000 2.492 144 M HA 0.010 4.491 4.480 0.002 0.000 0.262 144 M C 0.668 176.945 176.300 -0.039 0.000 1.090 144 M CA 1.186 56.449 55.300 -0.062 0.000 1.110 144 M CB -0.921 31.646 32.600 -0.055 0.000 1.407 144 M HN -0.056 nan 8.290 nan 0.000 0.470 145 D N 0.458 120.836 120.400 -0.038 0.000 2.501 145 D HA 0.179 4.820 4.640 0.002 0.000 0.224 145 D C -0.166 176.116 176.300 -0.030 0.000 1.202 145 D CA 0.129 54.112 54.000 -0.028 0.000 0.829 145 D CB 0.893 41.678 40.800 -0.025 0.000 1.023 145 D HN 0.290 nan 8.370 nan 0.000 0.499 146 K N 0.687 121.069 120.400 -0.030 0.000 2.345 146 K HA 0.611 4.932 4.320 0.002 0.000 0.255 146 K C -0.484 176.092 176.600 -0.039 0.000 0.934 146 K CA -0.758 55.501 56.287 -0.045 0.000 0.801 146 K CB 2.771 35.237 32.500 -0.057 0.000 1.137 146 K HN -0.139 nan 8.250 nan 0.000 0.424 147 A N 1.554 124.340 122.820 -0.056 0.000 2.515 147 A HA 0.411 4.732 4.320 0.002 0.000 0.263 147 A C 1.207 178.774 177.584 -0.028 0.000 1.096 147 A CA 1.113 53.127 52.037 -0.039 0.000 0.769 147 A CB -0.908 18.068 19.000 -0.040 0.000 1.040 147 A HN 1.002 nan 8.150 nan 0.000 0.505 148 G N 1.377 110.186 108.800 0.016 0.000 2.194 148 G HA2 0.168 4.129 3.960 0.002 0.000 0.236 148 G HA3 0.168 4.129 3.960 0.002 0.000 0.236 148 G C 0.951 175.965 174.900 0.190 0.000 0.987 148 G CA 0.891 46.039 45.100 0.080 0.000 0.635 148 G HN 2.654 nan 8.290 nan 0.000 0.520 149 A N -2.313 120.591 122.820 0.140 0.000 2.930 149 A HA 0.297 4.618 4.320 0.002 0.000 0.273 149 A C 0.361 178.199 177.584 0.424 0.000 1.435 149 A CA 2.265 54.408 52.037 0.177 0.000 0.780 149 A CB -2.112 16.954 19.000 0.109 0.000 1.034 149 A HN 2.731 nan 8.150 nan 0.000 0.562 150 Y N -3.820 116.640 120.300 0.267 0.000 2.677 150 Y HA 0.638 5.189 4.550 0.002 0.000 0.334 150 Y C -0.241 175.835 175.900 0.293 0.000 1.196 150 Y CA -0.820 57.548 58.100 0.446 0.000 1.059 150 Y CB 0.267 39.080 38.460 0.588 0.000 1.315 150 Y HN 1.266 nan 8.280 nan 0.000 0.455 151 G N 1.593 110.471 108.800 0.129 0.000 2.591 151 G HA2 0.480 4.441 3.960 0.002 0.000 0.306 151 G HA3 0.480 4.441 3.960 0.002 0.000 0.306 151 G C -0.731 174.236 174.900 0.112 0.000 1.334 151 G CA -0.812 44.237 45.100 -0.085 0.000 0.981 151 G HN 1.136 nan 8.290 nan 0.000 0.491 152 I N 0.041 120.646 120.570 0.057 0.000 3.001 152 I HA 0.074 4.245 4.170 0.002 0.000 0.268 152 I C 0.984 177.166 176.117 0.109 0.000 1.267 152 I CA 0.673 62.069 61.300 0.160 0.000 1.472 152 I CB -0.029 38.015 38.000 0.072 0.000 1.089 152 I HN 0.434 nan 8.210 nan 0.000 0.468 153 Q N -0.226 119.615 119.800 0.068 0.000 2.240 153 Q HA 0.517 4.858 4.340 0.002 0.000 0.260 153 Q C 0.421 176.455 176.000 0.057 0.000 1.018 153 Q CA -0.003 55.850 55.803 0.083 0.000 0.898 153 Q CB 1.571 30.358 28.738 0.081 0.000 1.301 153 Q HN 0.381 nan 8.270 nan 0.000 0.469 154 G N 0.553 109.381 108.800 0.045 0.000 2.598 154 G HA2 -0.320 3.641 3.960 0.002 0.000 0.244 154 G HA3 -0.320 3.641 3.960 0.002 0.000 0.244 154 G C 0.233 175.119 174.900 -0.022 0.000 1.302 154 G CA 0.236 45.356 45.100 0.034 0.000 0.903 154 G HN 0.602 nan 8.290 nan 0.000 0.575 155 R N 0.770 121.260 120.500 -0.016 0.000 2.159 155 R HA 0.012 4.353 4.340 0.002 0.000 0.237 155 R C 2.945 178.895 176.300 -0.583 0.000 1.131 155 R CA 2.452 58.437 56.100 -0.191 0.000 0.982 155 R CB -1.086 29.192 30.300 -0.036 0.000 0.868 155 R HN 0.955 nan 8.270 nan 0.000 0.453 156 G N -0.365 108.147 108.800 -0.480 0.000 2.448 156 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 156 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 156 G C 1.486 176.150 174.900 -0.393 0.000 1.127 156 G CA 0.726 45.444 45.100 -0.637 0.000 0.766 156 G HN 0.425 nan 8.290 nan 0.000 0.552 157 A N 0.688 123.390 122.820 -0.197 0.000 2.024 157 A HA 0.040 4.361 4.320 0.002 0.000 0.220 157 A C 2.269 179.776 177.584 -0.128 0.000 1.164 157 A CA 1.092 53.084 52.037 -0.076 0.000 0.643 157 A CB -0.290 18.703 19.000 -0.012 0.000 0.806 157 A HN 0.401 nan 8.150 nan 0.000 0.451 158 L N -1.907 119.141 121.223 -0.291 0.000 2.478 158 L HA -0.027 4.314 4.340 0.002 0.000 0.223 158 L C 1.725 178.545 176.870 -0.085 0.000 1.140 158 L CA 0.343 55.050 54.840 -0.222 0.000 0.842 158 L CB -0.378 41.494 42.059 -0.312 0.000 0.953 158 L HN 0.297 nan 8.230 nan 0.000 0.452 159 F N -0.468 119.310 119.950 -0.287 0.000 2.473 159 F HA 0.082 4.610 4.527 0.001 0.000 0.294 159 F C 1.249 176.736 175.800 -0.522 0.000 1.103 159 F CA -0.539 57.163 58.000 -0.498 0.000 1.442 159 F CB -0.543 37.794 39.000 -1.104 0.000 1.097 159 F HN -0.300 nan 8.300 nan 0.000 0.547 160 V N 1.922 121.720 119.914 -0.193 0.000 2.470 160 V HA 0.013 4.134 4.120 0.002 0.000 0.276 160 V C 1.357 177.394 176.094 -0.094 0.000 1.040 160 V CA -0.176 62.050 62.300 -0.123 0.000 1.008 160 V CB 1.107 32.943 31.823 0.022 0.000 0.990 160 V HN 0.173 nan 8.190 nan 0.000 0.477 161 K N 4.713 124.871 120.400 -0.404 0.000 2.137 161 K HA 0.080 4.401 4.320 0.002 0.000 0.202 161 K C 0.583 177.006 176.600 -0.295 0.000 1.052 161 K CA 0.871 56.714 56.287 -0.740 0.000 0.961 161 K CB 0.288 32.006 32.500 -1.303 0.000 0.741 161 K HN 0.837 nan 8.250 nan 0.000 0.452 162 K N -0.384 119.907 120.400 -0.182 0.000 2.772 162 K HA 0.236 4.557 4.320 0.002 0.000 0.292 162 K C -1.252 175.318 176.600 -0.051 0.000 1.049 162 K CA -1.000 55.233 56.287 -0.090 0.000 0.846 162 K CB 0.601 33.036 32.500 -0.109 0.000 1.514 162 K HN 0.079 nan 8.250 nan 0.000 0.373 163 I N -2.091 118.467 120.570 -0.021 0.000 3.042 163 I HA 0.659 4.830 4.170 0.002 0.000 0.310 163 I C -1.688 174.419 176.117 -0.016 0.000 1.117 163 I CA -0.645 60.647 61.300 -0.013 0.000 1.003 163 I CB 2.503 40.523 38.000 0.034 0.000 1.228 163 I HN 0.667 nan 8.210 nan 0.000 0.443 164 D N 2.477 122.866 120.400 -0.018 0.000 2.389 164 D HA 0.726 5.367 4.640 0.002 0.000 0.256 164 D C -0.122 176.181 176.300 0.005 0.000 1.239 164 D CA 0.466 54.460 54.000 -0.010 0.000 0.925 164 D CB 1.295 42.083 40.800 -0.020 0.000 1.145 164 D HN 1.143 nan 8.370 nan 0.000 0.542 165 G N 2.738 111.549 108.800 0.019 0.000 2.470 165 G HA2 0.128 4.089 3.960 0.002 0.000 0.145 165 G HA3 0.128 4.089 3.960 0.002 0.000 0.145 165 G C -1.566 173.363 174.900 0.048 0.000 1.223 165 G CA -0.572 44.549 45.100 0.034 0.000 1.058 165 G HN 0.379 nan 8.290 nan 0.000 0.469 166 D N -0.700 119.738 120.400 0.063 0.000 2.440 166 D HA 0.491 5.132 4.640 0.002 0.000 0.239 166 D C 0.646 176.984 176.300 0.063 0.000 1.084 166 D CA -0.751 53.299 54.000 0.083 0.000 0.843 166 D CB 1.216 42.086 40.800 0.116 0.000 1.097 166 D HN 0.387 nan 8.370 nan 0.000 0.531 167 Y N 4.318 124.532 120.300 -0.143 0.000 2.207 167 Y HA -0.299 4.252 4.550 0.002 0.000 0.287 167 Y C 0.826 176.582 175.900 -0.240 0.000 1.156 167 Y CA 1.786 59.746 58.100 -0.233 0.000 1.182 167 Y CB -0.067 38.155 38.460 -0.397 0.000 0.979 167 Y HN 0.477 nan 8.280 nan 0.000 0.521 168 Y N -1.081 119.325 120.300 0.177 0.000 2.293 168 Y HA -0.178 4.373 4.550 0.002 0.000 0.291 168 Y C 3.026 178.922 175.900 -0.006 0.000 1.137 168 Y CA 1.404 59.549 58.100 0.076 0.000 1.202 168 Y CB -1.140 37.390 38.460 0.117 0.000 0.990 168 Y HN 0.171 nan 8.280 nan 0.000 0.537 169 S N -0.430 115.350 115.700 0.134 0.000 2.382 169 S HA -0.138 4.333 4.470 0.002 0.000 0.228 169 S C 2.155 176.765 174.600 0.017 0.000 1.027 169 S CA 1.285 59.540 58.200 0.090 0.000 0.991 169 S CB -0.592 62.674 63.200 0.110 0.000 0.823 169 S HN 0.203 nan 8.310 nan 0.000 0.469 170 V N 1.837 121.722 119.914 -0.049 0.000 2.407 170 V HA -0.130 3.991 4.120 0.002 0.000 0.248 170 V C 2.366 178.382 176.094 -0.131 0.000 1.055 170 V CA 1.882 64.132 62.300 -0.083 0.000 1.049 170 V CB -0.592 31.155 31.823 -0.127 0.000 0.662 170 V HN 0.532 nan 8.190 nan 0.000 0.455 171 M N -0.664 118.824 119.600 -0.186 0.000 2.476 171 M HA 0.079 4.560 4.480 0.002 0.000 0.262 171 M C 1.637 177.908 176.300 -0.049 0.000 1.079 171 M CA 1.467 56.685 55.300 -0.137 0.000 1.104 171 M CB 0.172 32.712 32.600 -0.100 0.000 1.409 171 M HN 0.587 nan 8.290 nan 0.000 0.467 172 G N 0.403 109.192 108.800 -0.019 0.000 2.425 172 G HA2 -0.061 3.900 3.960 0.002 0.000 0.177 172 G HA3 -0.061 3.900 3.960 0.002 0.000 0.177 172 G C -0.635 174.267 174.900 0.004 0.000 0.999 172 G CA -0.594 44.500 45.100 -0.010 0.000 0.723 172 G HN 0.282 nan 8.290 nan 0.000 0.491 173 L N 1.784 123.030 121.223 0.039 0.000 2.661 173 L HA 0.590 4.931 4.340 0.002 0.000 0.263 173 L C -2.545 174.389 176.870 0.106 0.000 0.956 173 L CA -1.606 53.259 54.840 0.042 0.000 0.918 173 L CB 2.110 44.169 42.059 -0.000 0.000 1.280 173 L HN -0.106 nan 8.230 nan 0.000 0.416 174 P HA 0.132 nan 4.420 nan 0.000 0.263 174 P C 1.284 178.671 177.300 0.144 0.000 1.601 174 P CA -0.129 63.082 63.100 0.184 0.000 1.161 174 P CB 0.010 31.853 31.700 0.239 0.000 1.730 175 I N 1.612 122.240 120.570 0.096 0.000 2.208 175 I HA -0.255 3.916 4.170 0.002 0.000 0.245 175 I C 2.006 178.124 176.117 0.002 0.000 1.097 175 I CA 2.046 63.346 61.300 -0.001 0.000 1.363 175 I CB -1.286 36.633 38.000 -0.135 0.000 1.051 175 I HN 0.151 nan 8.210 nan 0.000 0.413 176 S N 1.356 117.073 115.700 0.028 0.000 2.368 176 S HA -0.162 4.309 4.470 0.002 0.000 0.224 176 S C 2.060 176.659 174.600 -0.002 0.000 1.029 176 S CA 1.058 59.264 58.200 0.010 0.000 0.988 176 S CB -0.575 62.644 63.200 0.032 0.000 0.838 176 S HN 0.523 nan 8.310 nan 0.000 0.462 177 K N 0.642 121.044 120.400 0.004 0.000 2.097 177 K HA -0.030 4.291 4.320 0.002 0.000 0.206 177 K C 2.321 178.912 176.600 -0.015 0.000 1.049 177 K CA 1.663 57.898 56.287 -0.087 0.000 0.933 177 K CB -0.494 31.891 32.500 -0.191 0.000 0.717 177 K HN 0.451 nan 8.250 nan 0.000 0.442 178 T N 1.586 116.211 114.554 0.118 0.000 2.777 178 T HA -0.141 4.210 4.350 0.002 0.000 0.266 178 T C 1.642 176.359 174.700 0.029 0.000 1.040 178 T CA 1.030 63.215 62.100 0.141 0.000 1.141 178 T CB -0.074 68.840 68.868 0.076 0.000 0.868 178 T HN 0.188 nan 8.240 nan 0.000 0.444 179 M N 1.368 120.964 119.600 -0.007 0.000 2.080 179 M HA -0.092 4.389 4.480 0.002 0.000 0.260 179 M C 2.202 178.489 176.300 -0.022 0.000 1.068 179 M CA 1.670 56.952 55.300 -0.029 0.000 1.109 179 M CB -0.589 31.989 32.600 -0.038 0.000 1.342 179 M HN 0.141 nan 8.290 nan 0.000 0.405 180 R N -0.169 120.318 120.500 -0.023 0.000 2.091 180 R HA -0.102 4.239 4.340 0.002 0.000 0.238 180 R C 2.304 178.615 176.300 0.019 0.000 1.136 180 R CA 1.653 57.737 56.100 -0.027 0.000 0.959 180 R CB -0.618 29.659 30.300 -0.038 0.000 0.856 180 R HN 0.545 nan 8.270 nan 0.000 0.437 181 A N 1.044 123.901 122.820 0.062 0.000 1.930 181 A HA -0.093 4.228 4.320 0.002 0.000 0.217 181 A C 2.126 179.864 177.584 0.257 0.000 1.175 181 A CA 1.029 53.183 52.037 0.194 0.000 0.627 181 A CB -0.458 18.681 19.000 0.231 0.000 0.815 181 A HN 0.187 nan 8.150 nan 0.000 0.443 182 L N -0.978 120.303 121.223 0.097 0.000 2.191 182 L HA -0.164 4.177 4.340 0.002 0.000 0.212 182 L C 2.690 179.642 176.870 0.136 0.000 1.103 182 L CA 0.971 55.855 54.840 0.074 0.000 0.769 182 L CB -0.416 41.612 42.059 -0.052 0.000 0.908 182 L HN 0.371 nan 8.230 nan 0.000 0.438 183 R N -0.964 119.546 120.500 0.016 0.000 2.152 183 R HA -0.127 4.214 4.340 0.002 0.000 0.232 183 R C 1.518 177.746 176.300 -0.120 0.000 1.117 183 R CA 0.806 56.844 56.100 -0.103 0.000 0.981 183 R CB -0.246 29.905 30.300 -0.249 0.000 0.870 183 R HN 0.465 nan 8.270 nan 0.000 0.451 184 H N -1.245 117.923 119.070 0.164 0.000 2.526 184 H HA 0.129 4.685 4.556 0.001 0.000 0.274 184 H C -0.161 175.181 175.328 0.023 0.000 0.999 184 H CA 0.320 56.433 56.048 0.108 0.000 1.157 184 H CB 0.094 29.925 29.762 0.115 0.000 1.407 184 H HN -0.004 nan 8.280 nan 0.000 0.568 185 F N 0.000 120.003 119.950 0.089 0.000 2.286 185 F HA 0.000 4.529 4.527 0.004 0.000 0.279 185 F CA 0.000 58.034 58.000 0.057 0.000 1.383 185 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574