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 3peh_1_A DATA FIRST_RESID 70 DATA SEQUENCE ESMESHQYQT EVTRLMDIIV NSLYTQKEVF LRELISNAAD ALEKIRFLSL DATA SEQUENCE SDESVLGEEK KLEIRISANK EKNILSITDT GIGMTKVDLI NNLGTIAKSG DATA SEQUENCE TSNFLEAISK SGGDMSLIGQ FGVGFYSAFL VADKVIVYTK NNDDEQYIWE DATA SEQUENCE STADAKFTIY KDPRGATLKR GTRISLHLKE DATNLLNDKK LMDLISKYSQ DATA SEQUENCE FIQFPIYLLH ENVYTEEVLA DIAKDMVNDP NYDSVKVEET DDPNKKTRTV DATA SEQUENCE EKKVKKWTLM N 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 70 E HA 0.000 nan 4.350 nan 0.000 0.291 70 E C 0.000 176.585 176.600 -0.026 0.000 1.382 70 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 70 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 71 S N 0.735 116.401 115.700 -0.056 0.000 2.558 71 S HA 0.470 4.940 4.470 -0.000 0.000 0.293 71 S C 0.984 175.447 174.600 -0.229 0.000 1.292 71 S CA 1.087 59.203 58.200 -0.140 0.000 1.063 71 S CB -0.261 62.867 63.200 -0.119 0.000 0.831 71 S HN 0.798 nan 8.310 nan 0.000 0.499 72 M N 1.340 120.653 119.600 -0.479 0.000 2.416 72 M HA 0.132 4.611 4.480 -0.000 0.000 0.337 72 M C 0.284 176.151 176.300 -0.722 0.000 1.074 72 M CA -0.224 54.791 55.300 -0.475 0.000 0.968 72 M CB 0.513 32.950 32.600 -0.272 0.000 1.472 72 M HN 0.817 nan 8.290 nan 0.000 0.539 73 E N 1.807 121.484 120.200 -0.872 0.000 2.366 73 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 73 E C -0.288 176.251 176.600 -0.102 0.000 1.051 73 E CA -0.089 55.997 56.400 -0.524 0.000 0.884 73 E CB 0.811 30.371 29.700 -0.235 0.000 1.006 73 E HN 0.200 nan 8.360 nan 0.000 0.417 74 S N 1.401 117.147 115.700 0.076 0.000 2.652 74 S HA 0.038 4.508 4.470 -0.000 0.000 0.270 74 S C 1.097 175.796 174.600 0.165 0.000 1.243 74 S CA -0.455 57.816 58.200 0.118 0.000 0.999 74 S CB 0.879 64.161 63.200 0.138 0.000 0.973 74 S HN 0.729 nan 8.310 nan 0.000 0.544 75 H N 0.583 119.690 119.070 0.062 0.000 2.421 75 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 75 H C 1.863 177.227 175.328 0.061 0.000 1.087 75 H CA 2.050 58.128 56.048 0.051 0.000 1.330 75 H CB -0.012 29.764 29.762 0.024 0.000 1.388 75 H HN 0.884 nan 8.280 nan 0.000 0.526 76 Q N -0.348 119.436 119.800 -0.027 0.000 2.079 76 Q HA -0.204 4.135 4.340 -0.000 0.000 0.200 76 Q C 2.091 178.070 176.000 -0.035 0.000 0.974 76 Q CA 1.553 57.319 55.803 -0.061 0.000 0.840 76 Q CB -0.211 28.545 28.738 0.031 0.000 0.898 76 Q HN 0.544 nan 8.270 nan 0.000 0.430 77 Y N 1.059 121.349 120.300 -0.017 0.000 2.145 77 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 77 Y C 2.363 178.256 175.900 -0.011 0.000 1.145 77 Y CA 2.210 60.329 58.100 0.032 0.000 1.148 77 Y CB -0.123 38.443 38.460 0.177 0.000 0.981 77 Y HN 0.179 nan 8.280 nan 0.000 0.507 78 Q N -0.890 118.995 119.800 0.142 0.000 2.170 78 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 78 Q C 1.819 177.741 176.000 -0.130 0.000 0.976 78 Q CA 2.017 57.844 55.803 0.040 0.000 0.858 78 Q CB -0.001 28.779 28.738 0.070 0.000 0.907 78 Q HN 0.515 nan 8.270 nan 0.000 0.433 79 T N 0.029 114.444 114.554 -0.231 0.000 2.770 79 T HA -0.130 4.220 4.350 -0.000 0.000 0.258 79 T C 1.498 176.071 174.700 -0.213 0.000 1.039 79 T CA 1.214 63.167 62.100 -0.245 0.000 1.143 79 T CB -0.253 68.408 68.868 -0.344 0.000 0.866 79 T HN 0.264 nan 8.240 nan 0.000 0.428 80 E N 1.342 121.401 120.200 -0.235 0.000 2.049 80 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 80 E C 2.106 178.507 176.600 -0.331 0.000 1.007 80 E CA 1.358 57.608 56.400 -0.250 0.000 0.809 80 E CB -0.808 28.742 29.700 -0.249 0.000 0.749 80 E HN 0.246 nan 8.360 nan 0.000 0.450 81 V N 0.232 119.853 119.914 -0.488 0.000 2.515 81 V HA -0.233 3.886 4.120 -0.000 0.000 0.250 81 V C 2.327 178.216 176.094 -0.342 0.000 1.058 81 V CA 2.116 64.068 62.300 -0.580 0.000 1.064 81 V CB -0.790 30.565 31.823 -0.780 0.000 0.675 81 V HN 0.347 nan 8.190 nan 0.000 0.461 82 T N -0.410 114.002 114.554 -0.236 0.000 2.821 82 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 82 T C 2.084 176.709 174.700 -0.125 0.000 1.046 82 T CA 1.292 63.300 62.100 -0.153 0.000 1.139 82 T CB -0.164 68.639 68.868 -0.109 0.000 0.871 82 T HN 0.450 nan 8.240 nan 0.000 0.454 83 R N 0.472 120.893 120.500 -0.133 0.000 2.066 83 R HA 0.090 4.430 4.340 -0.000 0.000 0.232 83 R C 2.493 178.743 176.300 -0.084 0.000 1.131 83 R CA 0.962 57.006 56.100 -0.094 0.000 0.955 83 R CB -0.623 29.621 30.300 -0.093 0.000 0.851 83 R HN 0.331 nan 8.270 nan 0.000 0.432 84 L N 0.461 121.607 121.223 -0.128 0.000 1.990 84 L HA -0.263 4.076 4.340 -0.000 0.000 0.213 84 L C 2.685 179.533 176.870 -0.036 0.000 1.072 84 L CA 1.650 56.434 54.840 -0.092 0.000 0.755 84 L CB -0.431 41.513 42.059 -0.191 0.000 0.889 84 L HN 0.242 nan 8.230 nan 0.000 0.432 85 M N -0.599 118.960 119.600 -0.069 0.000 2.080 85 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 85 M C 1.915 178.218 176.300 0.005 0.000 1.068 85 M CA 1.724 57.017 55.300 -0.012 0.000 1.109 85 M CB -0.558 31.999 32.600 -0.071 0.000 1.342 85 M HN 0.214 nan 8.290 nan 0.000 0.405 86 D N 0.673 121.061 120.400 -0.019 0.000 2.104 86 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 86 D C 1.840 178.147 176.300 0.012 0.000 0.994 86 D CA 1.452 55.449 54.000 -0.005 0.000 0.830 86 D CB -0.399 40.390 40.800 -0.018 0.000 0.959 86 D HN 0.365 nan 8.370 nan 0.000 0.452 87 I N 0.455 121.033 120.570 0.013 0.000 2.133 87 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 87 I C 2.462 178.607 176.117 0.047 0.000 1.074 87 I CA 0.726 62.044 61.300 0.030 0.000 1.342 87 I CB -0.242 37.778 38.000 0.033 0.000 1.053 87 I HN -0.063 nan 8.210 nan 0.000 0.404 88 I N 0.160 120.767 120.570 0.062 0.000 2.151 88 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 88 I C 2.554 178.714 176.117 0.072 0.000 1.080 88 I CA 1.469 62.818 61.300 0.081 0.000 1.339 88 I CB -0.410 37.658 38.000 0.113 0.000 1.039 88 I HN 0.056 nan 8.210 nan 0.000 0.409 89 V N 1.151 121.103 119.914 0.064 0.000 2.261 89 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 89 V C 2.686 178.807 176.094 0.046 0.000 1.047 89 V CA 2.606 64.941 62.300 0.057 0.000 1.015 89 V CB -1.589 30.265 31.823 0.052 0.000 0.642 89 V HN 0.675 nan 8.190 nan 0.000 0.446 90 N N -0.843 117.879 118.700 0.038 0.000 2.453 90 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 90 N C 1.817 177.348 175.510 0.035 0.000 1.041 90 N CA 1.643 54.712 53.050 0.032 0.000 0.900 90 N CB -0.328 38.174 38.487 0.025 0.000 0.961 90 N HN 0.570 nan 8.380 nan 0.000 0.443 91 S N -0.688 115.038 115.700 0.042 0.000 2.483 91 S HA 0.325 4.795 4.470 -0.000 0.000 0.221 91 S C 1.104 175.731 174.600 0.046 0.000 1.030 91 S CA 0.102 58.328 58.200 0.044 0.000 0.925 91 S CB 0.343 63.573 63.200 0.050 0.000 0.795 91 S HN 0.509 nan 8.310 nan 0.000 0.511 92 L N 0.545 121.799 121.223 0.052 0.000 3.168 92 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 92 L C 1.940 178.845 176.870 0.057 0.000 1.245 92 L CA -0.120 54.754 54.840 0.056 0.000 1.035 92 L CB -0.685 41.413 42.059 0.064 0.000 1.399 92 L HN 0.406 nan 8.230 nan 0.000 0.580 93 Y N 0.221 120.550 120.300 0.049 0.000 2.315 93 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 93 Y C 2.514 178.441 175.900 0.045 0.000 1.154 93 Y CA 2.077 60.203 58.100 0.045 0.000 1.229 93 Y CB -1.117 37.365 38.460 0.036 0.000 0.980 93 Y HN 0.464 nan 8.280 nan 0.000 0.540 94 T N -3.335 111.246 114.554 0.045 0.000 3.044 94 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 94 T C 0.499 175.232 174.700 0.054 0.000 1.081 94 T CA 0.801 62.928 62.100 0.044 0.000 1.040 94 T CB -0.007 68.883 68.868 0.036 0.000 0.962 94 T HN 0.603 nan 8.240 nan 0.000 0.506 95 Q N 0.322 120.160 119.800 0.064 0.000 2.470 95 Q HA 0.404 4.743 4.340 -0.000 0.000 0.389 95 Q C 0.976 177.038 176.000 0.104 0.000 0.888 95 Q CA -0.337 55.513 55.803 0.078 0.000 1.106 95 Q CB 0.890 29.668 28.738 0.066 0.000 1.368 95 Q HN 0.292 nan 8.270 nan 0.000 0.403 96 K N 0.622 121.092 120.400 0.116 0.000 2.152 96 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 96 K C 0.927 177.703 176.600 0.294 0.000 1.048 96 K CA 1.533 57.913 56.287 0.156 0.000 0.933 96 K CB 0.247 32.815 32.500 0.113 0.000 0.721 96 K HN 0.332 nan 8.250 nan 0.000 0.447 97 E N 0.732 121.089 120.200 0.261 0.000 2.267 97 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 97 E C 1.842 178.488 176.600 0.078 0.000 0.998 97 E CA 1.191 57.748 56.400 0.261 0.000 0.830 97 E CB -0.505 29.317 29.700 0.204 0.000 0.751 97 E HN 0.303 nan 8.360 nan 0.000 0.491 98 V N 0.128 120.069 119.914 0.044 0.000 2.867 98 V HA -0.248 3.872 4.120 -0.000 0.000 0.260 98 V C 2.062 177.995 176.094 -0.269 0.000 1.099 98 V CA 1.511 63.685 62.300 -0.210 0.000 1.122 98 V CB -1.329 30.427 31.823 -0.111 0.000 0.708 98 V HN 0.359 nan 8.190 nan 0.000 0.490 99 F N 0.461 120.347 119.950 -0.107 0.000 2.161 99 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 99 F C 1.876 177.604 175.800 -0.120 0.000 1.089 99 F CA 1.861 59.793 58.000 -0.112 0.000 1.282 99 F CB -0.986 37.952 39.000 -0.105 0.000 1.010 99 F HN 0.239 nan 8.300 nan 0.000 0.485 100 L N 1.168 121.665 121.223 -1.210 0.000 2.093 100 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 100 L C 2.783 179.403 176.870 -0.416 0.000 1.085 100 L CA 1.693 56.059 54.840 -0.790 0.000 0.755 100 L CB -1.044 40.619 42.059 -0.661 0.000 0.904 100 L HN 0.299 nan 8.230 nan 0.000 0.435 101 R N -0.737 119.333 120.500 -0.717 0.000 2.091 101 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 101 R C 2.039 178.167 176.300 -0.287 0.000 1.136 101 R CA 1.532 57.241 56.100 -0.651 0.000 0.959 101 R CB -0.070 29.580 30.300 -1.083 0.000 0.856 101 R HN 0.338 nan 8.270 nan 0.000 0.437 102 E N 0.674 120.733 120.200 -0.234 0.000 2.072 102 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 102 E C 2.109 178.691 176.600 -0.030 0.000 0.985 102 E CA 1.095 57.440 56.400 -0.092 0.000 0.801 102 E CB -0.198 29.478 29.700 -0.040 0.000 0.750 102 E HN 0.434 nan 8.360 nan 0.000 0.452 103 L N 0.307 121.511 121.223 -0.032 0.000 2.093 103 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 103 L C 2.547 179.431 176.870 0.022 0.000 1.085 103 L CA 0.752 55.609 54.840 0.029 0.000 0.755 103 L CB -0.410 41.680 42.059 0.051 0.000 0.904 103 L HN 0.063 nan 8.230 nan 0.000 0.435 104 I N -0.838 119.726 120.570 -0.010 0.000 2.226 104 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 104 I C 2.845 178.974 176.117 0.021 0.000 1.100 104 I CA 1.152 62.461 61.300 0.015 0.000 1.374 104 I CB -0.238 37.776 38.000 0.023 0.000 1.057 104 I HN 0.180 nan 8.210 nan 0.000 0.413 105 S N 0.826 116.527 115.700 0.001 0.000 2.368 105 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 105 S C 1.905 176.518 174.600 0.023 0.000 1.030 105 S CA 1.722 59.928 58.200 0.010 0.000 0.999 105 S CB -0.259 62.932 63.200 -0.014 0.000 0.844 105 S HN 0.403 nan 8.310 nan 0.000 0.459 106 N N 1.568 120.287 118.700 0.031 0.000 2.120 106 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 106 N C 1.843 177.366 175.510 0.021 0.000 1.024 106 N CA 1.362 54.437 53.050 0.042 0.000 0.852 106 N CB -0.832 37.704 38.487 0.082 0.000 1.003 106 N HN 0.471 nan 8.380 nan 0.000 0.424 107 A N 0.806 123.636 122.820 0.017 0.000 1.877 107 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 107 A C 2.337 179.874 177.584 -0.079 0.000 1.186 107 A CA 2.003 54.029 52.037 -0.019 0.000 0.620 107 A CB -0.923 18.077 19.000 -0.000 0.000 0.822 107 A HN 0.316 nan 8.150 nan 0.000 0.443 108 A N 0.024 122.829 122.820 -0.025 0.000 1.902 108 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 108 A C 1.750 179.337 177.584 0.004 0.000 1.181 108 A CA 1.940 53.983 52.037 0.009 0.000 0.623 108 A CB -0.615 18.487 19.000 0.170 0.000 0.818 108 A HN 0.463 nan 8.150 nan 0.000 0.443 109 D N 0.190 120.601 120.400 0.018 0.000 2.097 109 D HA -0.072 4.567 4.640 -0.000 0.000 0.195 109 D C 2.216 178.508 176.300 -0.014 0.000 0.989 109 D CA 1.661 55.673 54.000 0.019 0.000 0.827 109 D CB -0.477 40.332 40.800 0.015 0.000 0.966 109 D HN 0.427 nan 8.370 nan 0.000 0.456 110 A N 0.303 123.094 122.820 -0.048 0.000 1.930 110 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 110 A C 2.347 179.860 177.584 -0.119 0.000 1.175 110 A CA 0.819 52.819 52.037 -0.062 0.000 0.627 110 A CB -0.674 18.294 19.000 -0.053 0.000 0.815 110 A HN 0.204 nan 8.150 nan 0.000 0.443 111 L N -1.140 119.919 121.223 -0.274 0.000 2.156 111 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 111 L C 2.572 179.262 176.870 -0.301 0.000 1.095 111 L CA 1.416 55.939 54.840 -0.528 0.000 0.770 111 L CB -0.271 40.992 42.059 -1.326 0.000 0.914 111 L HN 0.378 nan 8.230 nan 0.000 0.439 112 E N 0.573 120.749 120.200 -0.040 0.000 2.106 112 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 112 E C 2.063 178.773 176.600 0.183 0.000 0.984 112 E CA 1.314 57.875 56.400 0.268 0.000 0.806 112 E CB 0.113 29.970 29.700 0.262 0.000 0.750 112 E HN 0.241 nan 8.360 nan 0.000 0.458 113 K N -0.242 120.213 120.400 0.092 0.000 2.002 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 113 K C 2.140 178.821 176.600 0.136 0.000 1.048 113 K CA 1.429 57.779 56.287 0.105 0.000 0.930 113 K CB -0.261 32.266 32.500 0.045 0.000 0.714 113 K HN 0.145 nan 8.250 nan 0.000 0.438 114 I N 1.276 121.888 120.570 0.069 0.000 2.439 114 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 114 I C 2.323 178.492 176.117 0.086 0.000 1.139 114 I CA 1.134 62.468 61.300 0.056 0.000 1.438 114 I CB -0.105 37.901 38.000 0.009 0.000 1.085 114 I HN 0.053 nan 8.210 nan 0.000 0.427 115 R N -0.412 120.169 120.500 0.136 0.000 2.081 115 R HA -0.240 4.100 4.340 -0.000 0.000 0.235 115 R C 2.408 178.808 176.300 0.168 0.000 1.131 115 R CA 1.926 58.136 56.100 0.183 0.000 0.960 115 R CB -0.634 29.865 30.300 0.332 0.000 0.856 115 R HN 0.376 nan 8.270 nan 0.000 0.436 116 F N 1.405 121.398 119.950 0.073 0.000 2.134 116 F HA -0.149 4.377 4.527 -0.000 0.000 0.299 116 F C 1.827 177.646 175.800 0.032 0.000 1.097 116 F CA 1.460 59.489 58.000 0.049 0.000 1.264 116 F CB -0.225 38.801 39.000 0.043 0.000 1.001 116 F HN -0.018 nan 8.300 nan 0.000 0.479 117 L N -0.067 121.139 121.223 -0.029 0.000 2.201 117 L HA -0.165 4.174 4.340 -0.000 0.000 0.212 117 L C 2.598 179.393 176.870 -0.126 0.000 1.105 117 L CA 1.237 56.007 54.840 -0.116 0.000 0.775 117 L CB -0.995 41.070 42.059 0.010 0.000 0.913 117 L HN 0.296 nan 8.230 nan 0.000 0.440 118 S N -0.122 115.539 115.700 -0.066 0.000 2.474 118 S HA -0.080 4.389 4.470 -0.000 0.000 0.235 118 S C 1.833 176.387 174.600 -0.077 0.000 0.997 118 S CA 0.613 58.784 58.200 -0.048 0.000 0.949 118 S CB -0.472 62.726 63.200 -0.003 0.000 0.766 118 S HN 0.394 nan 8.310 nan 0.000 0.517 119 L N 1.957 123.096 121.223 -0.140 0.000 2.109 119 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 119 L C 3.066 179.847 176.870 -0.148 0.000 1.086 119 L CA 1.310 56.063 54.840 -0.146 0.000 0.760 119 L CB -0.625 41.314 42.059 -0.199 0.000 0.910 119 L HN 0.580 nan 8.230 nan 0.000 0.437 120 S N -1.987 113.599 115.700 -0.190 0.000 2.404 120 S HA -0.046 4.423 4.470 -0.000 0.000 0.223 120 S C 0.628 175.175 174.600 -0.088 0.000 1.040 120 S CA 0.268 58.382 58.200 -0.142 0.000 0.957 120 S CB 0.095 63.192 63.200 -0.171 0.000 0.826 120 S HN 0.333 nan 8.310 nan 0.000 0.491 121 D N 0.486 120.838 120.400 -0.081 0.000 2.402 121 D HA 0.524 5.164 4.640 -0.000 0.000 0.252 121 D C 0.593 176.868 176.300 -0.042 0.000 1.294 121 D CA 0.312 54.281 54.000 -0.051 0.000 0.948 121 D CB 1.508 42.284 40.800 -0.041 0.000 1.202 121 D HN 0.168 nan 8.370 nan 0.000 0.561 122 E N 1.575 121.755 120.200 -0.033 0.000 2.268 122 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 122 E C 1.706 178.297 176.600 -0.016 0.000 0.995 122 E CA 1.338 57.725 56.400 -0.023 0.000 0.836 122 E CB -0.623 29.066 29.700 -0.018 0.000 0.763 122 E HN 0.498 nan 8.360 nan 0.000 0.491 123 S N 0.338 116.029 115.700 -0.016 0.000 2.500 123 S HA -0.118 4.352 4.470 -0.000 0.000 0.239 123 S C 2.272 176.867 174.600 -0.009 0.000 0.989 123 S CA 1.492 59.686 58.200 -0.011 0.000 0.951 123 S CB -0.741 62.453 63.200 -0.011 0.000 0.759 123 S HN 1.062 nan 8.310 nan 0.000 0.523 124 V N -0.119 119.789 119.914 -0.010 0.000 2.594 124 V HA 0.076 4.196 4.120 -0.000 0.000 0.253 124 V C 1.978 178.070 176.094 -0.003 0.000 1.069 124 V CA 1.417 63.714 62.300 -0.005 0.000 1.082 124 V CB -1.085 30.735 31.823 -0.005 0.000 0.680 124 V HN 0.573 nan 8.190 nan 0.000 0.469 125 L N 1.174 122.395 121.223 -0.003 0.000 2.627 125 L HA 0.286 4.626 4.340 -0.000 0.000 0.233 125 L C 2.529 179.396 176.870 -0.005 0.000 1.144 125 L CA 0.498 55.336 54.840 -0.002 0.000 0.892 125 L CB -0.972 41.089 42.059 0.002 0.000 1.039 125 L HN 0.457 nan 8.230 nan 0.000 0.442 126 G N 0.407 109.204 108.800 -0.005 0.000 2.529 126 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 126 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 126 G C 1.437 176.332 174.900 -0.008 0.000 1.177 126 G CA 1.087 46.183 45.100 -0.006 0.000 0.773 126 G HN 0.364 nan 8.290 nan 0.000 0.573 127 E N -0.772 119.423 120.200 -0.007 0.000 2.204 127 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 127 E C 0.627 177.218 176.600 -0.015 0.000 0.989 127 E CA 0.851 57.245 56.400 -0.009 0.000 0.824 127 E CB 0.104 29.800 29.700 -0.005 0.000 0.756 127 E HN 0.458 nan 8.360 nan 0.000 0.477 128 E N -0.600 119.590 120.200 -0.016 0.000 2.428 128 E HA 0.155 4.505 4.350 -0.000 0.000 0.307 128 E C -0.176 176.413 176.600 -0.019 0.000 0.902 128 E CA -0.608 55.777 56.400 -0.024 0.000 0.799 128 E CB 1.097 30.778 29.700 -0.031 0.000 1.351 128 E HN 0.070 nan 8.360 nan 0.000 0.392 129 K N 1.510 121.900 120.400 -0.018 0.000 2.296 129 K HA 0.134 4.453 4.320 -0.000 0.000 0.200 129 K C 0.601 177.200 176.600 -0.002 0.000 1.048 129 K CA 0.323 56.605 56.287 -0.007 0.000 0.966 129 K CB -0.011 32.485 32.500 -0.007 0.000 0.754 129 K HN 0.396 nan 8.250 nan 0.000 0.466 130 K N 1.297 121.685 120.400 -0.019 0.000 2.448 130 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 130 K C -0.021 176.580 176.600 0.002 0.000 1.009 130 K CA 0.243 56.520 56.287 -0.016 0.000 0.995 130 K CB 0.492 32.953 32.500 -0.065 0.000 0.917 130 K HN -0.021 nan 8.250 nan 0.000 0.481 131 L N 4.301 125.553 121.223 0.048 0.000 2.454 131 L HA 0.267 4.607 4.340 -0.000 0.000 0.258 131 L C -0.344 176.593 176.870 0.112 0.000 1.025 131 L CA -0.266 54.608 54.840 0.057 0.000 0.901 131 L CB 0.696 42.849 42.059 0.157 0.000 1.210 131 L HN 0.826 nan 8.230 nan 0.000 0.457 132 E N 2.885 123.102 120.200 0.028 0.000 2.439 132 E HA 0.592 4.942 4.350 -0.000 0.000 0.279 132 E C -1.472 175.147 176.600 0.031 0.000 1.077 132 E CA -0.982 55.478 56.400 0.101 0.000 0.849 132 E CB 2.142 31.967 29.700 0.208 0.000 1.408 132 E HN 0.221 nan 8.360 nan 0.000 0.457 133 I N 0.435 121.060 120.570 0.090 0.000 2.474 133 I HA 0.495 4.665 4.170 -0.000 0.000 0.294 133 I C -0.320 175.875 176.117 0.129 0.000 1.005 133 I CA -0.833 60.510 61.300 0.072 0.000 1.113 133 I CB 1.846 39.886 38.000 0.067 0.000 1.289 133 I HN 0.313 nan 8.210 nan 0.000 0.436 134 R N 6.305 126.861 120.500 0.094 0.000 2.451 134 R HA 0.592 4.931 4.340 -0.000 0.000 0.307 134 R C -1.270 175.197 176.300 0.278 0.000 0.965 134 R CA -0.781 55.404 56.100 0.143 0.000 0.865 134 R CB 1.958 32.140 30.300 -0.196 0.000 1.174 134 R HN 0.432 nan 8.270 nan 0.000 0.455 135 I N 2.473 123.279 120.570 0.393 0.000 2.377 135 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 135 I C 0.255 176.555 176.117 0.305 0.000 0.987 135 I CA -0.403 61.070 61.300 0.287 0.000 1.185 135 I CB 1.423 39.538 38.000 0.191 0.000 1.341 135 I HN 0.636 nan 8.210 nan 0.000 0.455 136 S N 4.118 119.937 115.700 0.199 0.000 2.533 136 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 136 S C -0.924 173.706 174.600 0.051 0.000 1.143 136 S CA -0.774 57.471 58.200 0.075 0.000 0.891 136 S CB 2.243 65.482 63.200 0.065 0.000 1.105 136 S HN 0.842 nan 8.310 nan 0.000 0.468 137 A N 1.932 124.755 122.820 0.005 0.000 2.340 137 A HA 0.803 5.123 4.320 -0.000 0.000 0.331 137 A C -0.491 177.079 177.584 -0.022 0.000 1.140 137 A CA -0.800 51.239 52.037 0.003 0.000 0.801 137 A CB 1.087 20.093 19.000 0.009 0.000 1.234 137 A HN 0.832 nan 8.150 nan 0.000 0.469 138 N N 1.411 120.096 118.700 -0.026 0.000 2.626 138 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 138 N C 0.215 175.703 175.510 -0.037 0.000 1.021 138 N CA -0.268 52.760 53.050 -0.035 0.000 0.886 138 N CB 1.050 39.513 38.487 -0.041 0.000 1.149 138 N HN 0.682 nan 8.380 nan 0.000 0.517 139 K N 1.428 121.811 120.400 -0.029 0.000 2.147 139 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 139 K C 1.862 178.448 176.600 -0.025 0.000 1.049 139 K CA 1.930 58.203 56.287 -0.023 0.000 0.936 139 K CB 0.287 32.776 32.500 -0.017 0.000 0.722 139 K HN 0.661 nan 8.250 nan 0.000 0.446 140 E N 1.889 122.074 120.200 -0.025 0.000 2.046 140 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 140 E C 1.625 178.207 176.600 -0.030 0.000 0.982 140 E CA 1.290 57.677 56.400 -0.022 0.000 0.800 140 E CB -0.373 29.317 29.700 -0.017 0.000 0.756 140 E HN 0.310 nan 8.360 nan 0.000 0.449 141 K N -0.482 119.891 120.400 -0.045 0.000 2.459 141 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 141 K C 0.484 177.024 176.600 -0.101 0.000 1.030 141 K CA 0.428 56.674 56.287 -0.069 0.000 1.026 141 K CB 0.262 32.712 32.500 -0.084 0.000 0.809 141 K HN 0.327 nan 8.250 nan 0.000 0.504 142 N N 1.280 119.934 118.700 -0.077 0.000 2.727 142 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 142 N C -1.382 174.057 175.510 -0.118 0.000 1.040 142 N CA 0.607 53.613 53.050 -0.074 0.000 0.712 142 N CB -1.406 37.051 38.487 -0.051 0.000 0.912 142 N HN 0.202 nan 8.380 nan 0.000 0.545 143 I N 0.363 120.859 120.570 -0.123 0.000 2.509 143 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 143 I C -0.177 175.913 176.117 -0.045 0.000 1.020 143 I CA -1.123 60.094 61.300 -0.137 0.000 1.088 143 I CB 1.723 39.588 38.000 -0.225 0.000 1.267 143 I HN 0.058 nan 8.210 nan 0.000 0.430 144 L N 5.141 126.360 121.223 -0.007 0.000 2.322 144 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 144 L C -0.700 176.217 176.870 0.077 0.000 1.014 144 L CA 0.308 55.177 54.840 0.049 0.000 0.815 144 L CB 1.796 43.906 42.059 0.086 0.000 1.247 144 L HN 0.547 nan 8.230 nan 0.000 0.421 145 S N 4.337 120.097 115.700 0.100 0.000 2.521 145 S HA 0.873 5.343 4.470 -0.000 0.000 0.295 145 S C -0.310 174.375 174.600 0.141 0.000 1.098 145 S CA -0.204 58.068 58.200 0.119 0.000 0.999 145 S CB 1.622 64.886 63.200 0.107 0.000 1.034 145 S HN 0.744 nan 8.310 nan 0.000 0.483 146 I N 1.625 122.276 120.570 0.136 0.000 2.382 146 I HA 0.833 5.002 4.170 -0.000 0.000 0.286 146 I C 0.100 176.285 176.117 0.113 0.000 1.002 146 I CA -0.466 60.911 61.300 0.128 0.000 1.135 146 I CB 0.910 38.980 38.000 0.116 0.000 1.288 146 I HN 0.636 nan 8.210 nan 0.000 0.448 147 T N 4.705 119.318 114.554 0.098 0.000 2.863 147 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 147 T C -0.767 173.949 174.700 0.027 0.000 1.009 147 T CA -0.175 61.961 62.100 0.061 0.000 0.989 147 T CB 1.528 70.423 68.868 0.045 0.000 1.004 147 T HN 1.014 nan 8.240 nan 0.000 0.455 148 D N -0.835 119.569 120.400 0.007 0.000 2.581 148 D HA 0.467 5.107 4.640 -0.000 0.000 0.232 148 D C 0.163 176.436 176.300 -0.046 0.000 1.143 148 D CA -0.820 53.162 54.000 -0.031 0.000 0.881 148 D CB 1.178 41.950 40.800 -0.045 0.000 1.500 148 D HN 0.425 nan 8.370 nan 0.000 0.458 149 T N -1.525 112.984 114.554 -0.074 0.000 3.258 149 T HA 0.514 4.864 4.350 -0.000 0.000 0.259 149 T C 0.855 175.505 174.700 -0.083 0.000 0.963 149 T CA -0.487 61.573 62.100 -0.067 0.000 0.919 149 T CB -0.283 68.546 68.868 -0.065 0.000 1.110 149 T HN 0.548 nan 8.240 nan 0.000 0.550 150 G N 0.885 109.628 108.800 -0.094 0.000 2.516 150 G HA2 0.458 4.418 3.960 -0.000 0.000 0.276 150 G HA3 0.458 4.418 3.960 -0.000 0.000 0.276 150 G C 0.879 175.749 174.900 -0.051 0.000 1.390 150 G CA -0.680 44.357 45.100 -0.105 0.000 1.050 150 G HN 0.373 nan 8.290 nan 0.000 0.519 151 I N -0.051 120.496 120.570 -0.038 0.000 2.248 151 I HA 0.058 4.228 4.170 -0.000 0.000 0.248 151 I C 1.567 177.679 176.117 -0.007 0.000 1.107 151 I CA 2.055 63.347 61.300 -0.014 0.000 1.373 151 I CB -0.459 37.538 38.000 -0.004 0.000 1.055 151 I HN 1.057 nan 8.210 nan 0.000 0.418 152 G N 0.288 109.083 108.800 -0.007 0.000 2.855 152 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.352 152 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.352 152 G C -0.408 174.489 174.900 -0.005 0.000 1.415 152 G CA -0.065 45.039 45.100 0.007 0.000 0.871 152 G HN 0.298 nan 8.290 nan 0.000 0.543 153 M N 0.940 120.539 119.600 -0.002 0.000 2.465 153 M HA 0.513 4.993 4.480 -0.000 0.000 0.316 153 M C 0.853 177.135 176.300 -0.029 0.000 1.121 153 M CA -0.365 54.912 55.300 -0.040 0.000 0.934 153 M CB 2.472 35.020 32.600 -0.085 0.000 1.692 153 M HN 1.064 nan 8.290 nan 0.000 0.444 154 T N -1.688 112.827 114.554 -0.065 0.000 2.847 154 T HA 0.313 4.662 4.350 -0.000 0.000 0.279 154 T C 0.894 175.453 174.700 -0.234 0.000 0.984 154 T CA -0.720 61.330 62.100 -0.083 0.000 0.988 154 T CB 1.368 70.196 68.868 -0.067 0.000 1.040 154 T HN 0.788 nan 8.240 nan 0.000 0.528 155 K N -0.094 120.045 120.400 -0.435 0.000 2.103 155 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 155 K C 2.044 178.433 176.600 -0.352 0.000 1.048 155 K CA 1.212 57.128 56.287 -0.618 0.000 0.930 155 K CB -0.517 31.469 32.500 -0.855 0.000 0.716 155 K HN 0.491 nan 8.250 nan 0.000 0.444 156 V N 1.995 121.765 119.914 -0.239 0.000 2.261 156 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 156 V C 1.777 177.768 176.094 -0.172 0.000 1.047 156 V CA 2.143 64.341 62.300 -0.169 0.000 1.015 156 V CB -0.448 31.308 31.823 -0.111 0.000 0.642 156 V HN 0.400 nan 8.190 nan 0.000 0.446 157 D N -0.208 120.094 120.400 -0.163 0.000 2.123 157 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 157 D C 1.988 178.152 176.300 -0.226 0.000 0.992 157 D CA 1.294 55.200 54.000 -0.157 0.000 0.833 157 D CB -0.258 40.468 40.800 -0.123 0.000 0.954 157 D HN 0.347 nan 8.370 nan 0.000 0.455 158 L N 1.013 122.058 121.223 -0.296 0.000 2.027 158 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 158 L C 2.171 178.748 176.870 -0.489 0.000 1.074 158 L CA 1.381 55.953 54.840 -0.446 0.000 0.745 158 L CB -0.515 41.252 42.059 -0.488 0.000 0.898 158 L HN -0.031 nan 8.230 nan 0.000 0.433 159 I N -0.331 120.014 120.570 -0.374 0.000 2.493 159 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 159 I C 1.974 177.958 176.117 -0.222 0.000 1.160 159 I CA 0.629 61.746 61.300 -0.305 0.000 1.445 159 I CB -0.608 37.267 38.000 -0.208 0.000 1.086 159 I HN 0.350 nan 8.210 nan 0.000 0.433 160 N N 1.277 119.863 118.700 -0.190 0.000 2.106 160 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 160 N C 1.627 177.057 175.510 -0.134 0.000 1.029 160 N CA 1.201 54.172 53.050 -0.132 0.000 0.848 160 N CB -0.528 37.893 38.487 -0.109 0.000 1.007 160 N HN 0.310 nan 8.380 nan 0.000 0.423 161 N N 1.158 119.745 118.700 -0.188 0.000 2.104 161 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 161 N C 1.894 177.308 175.510 -0.161 0.000 1.024 161 N CA 0.614 53.555 53.050 -0.183 0.000 0.853 161 N CB -0.445 37.885 38.487 -0.262 0.000 1.008 161 N HN 0.278 nan 8.380 nan 0.000 0.424 162 L N -0.144 120.920 121.223 -0.265 0.000 2.093 162 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 162 L C 2.414 179.316 176.870 0.054 0.000 1.085 162 L CA 1.222 55.969 54.840 -0.155 0.000 0.755 162 L CB -0.826 40.897 42.059 -0.559 0.000 0.904 162 L HN 0.205 nan 8.230 nan 0.000 0.435 163 G N -0.772 108.015 108.800 -0.022 0.000 2.408 163 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 163 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 163 G C 1.586 176.503 174.900 0.029 0.000 1.150 163 G CA 1.193 46.308 45.100 0.024 0.000 0.776 163 G HN 0.255 nan 8.290 nan 0.000 0.542 164 T N 1.314 115.869 114.554 0.002 0.000 2.708 164 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 164 T C 2.389 177.101 174.700 0.020 0.000 1.037 164 T CA 1.031 63.133 62.100 0.002 0.000 1.146 164 T CB -0.161 68.698 68.868 -0.014 0.000 0.865 164 T HN 0.227 nan 8.240 nan 0.000 0.435 165 I N 1.254 121.854 120.570 0.050 0.000 2.163 165 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 165 I C 2.816 178.919 176.117 -0.022 0.000 1.085 165 I CA 1.266 62.591 61.300 0.042 0.000 1.347 165 I CB -0.403 37.676 38.000 0.132 0.000 1.044 165 I HN 0.193 nan 8.210 nan 0.000 0.408 166 A N 0.726 123.573 122.820 0.044 0.000 1.873 166 A HA -0.233 4.086 4.320 -0.000 0.000 0.215 166 A C 2.576 180.163 177.584 0.005 0.000 1.186 166 A CA 2.462 54.518 52.037 0.031 0.000 0.616 166 A CB -0.935 18.174 19.000 0.182 0.000 0.823 166 A HN 0.360 nan 8.150 nan 0.000 0.442 167 K N -0.061 120.350 120.400 0.018 0.000 2.155 167 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 167 K C 1.319 177.917 176.600 -0.003 0.000 1.052 167 K CA 1.205 57.497 56.287 0.008 0.000 0.948 167 K CB -0.985 31.522 32.500 0.011 0.000 0.728 167 K HN 0.489 nan 8.250 nan 0.000 0.448 168 S N -0.310 115.385 115.700 -0.009 0.000 2.584 168 S HA 0.428 4.898 4.470 -0.000 0.000 0.270 168 S C 1.086 175.679 174.600 -0.012 0.000 1.346 168 S CA -0.152 58.041 58.200 -0.011 0.000 1.018 168 S CB 1.423 64.605 63.200 -0.031 0.000 0.899 168 S HN 0.634 nan 8.310 nan 0.000 0.542 169 G N 0.754 109.569 108.800 0.026 0.000 4.125 169 G HA2 0.239 4.199 3.960 -0.000 0.000 0.301 169 G HA3 0.239 4.199 3.960 -0.000 0.000 0.301 169 G C 0.743 175.696 174.900 0.089 0.000 1.273 169 G CA -0.476 44.640 45.100 0.028 0.000 1.095 169 G HN 0.677 nan 8.290 nan 0.000 0.582 170 T N 0.895 115.456 114.554 0.011 0.000 2.737 170 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 170 T C 2.863 177.572 174.700 0.015 0.000 1.040 170 T CA 1.976 64.040 62.100 -0.060 0.000 1.142 170 T CB -0.114 68.680 68.868 -0.123 0.000 0.861 170 T HN 0.595 nan 8.240 nan 0.000 0.456 171 S N 2.468 118.162 115.700 -0.011 0.000 2.400 171 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 171 S C 1.916 176.512 174.600 -0.006 0.000 1.025 171 S CA 1.016 59.207 58.200 -0.015 0.000 0.993 171 S CB -0.502 62.664 63.200 -0.058 0.000 0.808 171 S HN 0.440 nan 8.310 nan 0.000 0.478 172 N N 1.485 120.170 118.700 -0.025 0.000 2.142 172 N HA 0.028 4.768 4.740 -0.000 0.000 0.186 172 N C 1.377 176.808 175.510 -0.132 0.000 1.023 172 N CA 1.347 54.334 53.050 -0.105 0.000 0.852 172 N CB -0.778 37.600 38.487 -0.182 0.000 0.998 172 N HN 0.488 nan 8.380 nan 0.000 0.424 173 F N 1.536 121.400 119.950 -0.143 0.000 2.102 173 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 173 F C 2.328 178.127 175.800 -0.002 0.000 1.105 173 F CA 0.830 58.749 58.000 -0.136 0.000 1.239 173 F CB -0.510 38.223 39.000 -0.445 0.000 0.991 173 F HN -0.055 nan 8.300 nan 0.000 0.474 174 L N -0.439 120.906 121.223 0.203 0.000 2.093 174 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 174 L C 2.425 179.356 176.870 0.102 0.000 1.085 174 L CA 1.487 56.436 54.840 0.182 0.000 0.755 174 L CB -0.788 41.367 42.059 0.159 0.000 0.904 174 L HN 0.200 nan 8.230 nan 0.000 0.435 175 E N 0.801 121.032 120.200 0.051 0.000 2.085 175 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 175 E C 2.234 178.845 176.600 0.019 0.000 0.994 175 E CA 1.369 57.781 56.400 0.020 0.000 0.801 175 E CB 0.020 29.713 29.700 -0.011 0.000 0.743 175 E HN 0.448 nan 8.360 nan 0.000 0.453 176 A N 0.915 123.741 122.820 0.010 0.000 1.902 176 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 176 A C 2.159 179.770 177.584 0.046 0.000 1.181 176 A CA 1.380 53.420 52.037 0.005 0.000 0.623 176 A CB -0.606 18.371 19.000 -0.038 0.000 0.818 176 A HN 0.329 nan 8.150 nan 0.000 0.443 177 I N 0.598 121.225 120.570 0.094 0.000 2.179 177 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 177 I C 2.963 179.123 176.117 0.071 0.000 1.088 177 I CA 1.692 63.056 61.300 0.106 0.000 1.357 177 I CB -0.232 37.866 38.000 0.162 0.000 1.051 177 I HN 0.526 nan 8.210 nan 0.000 0.409 178 S N 0.789 116.528 115.700 0.064 0.000 2.368 178 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 178 S C 2.008 176.628 174.600 0.032 0.000 1.029 178 S CA 0.923 59.151 58.200 0.046 0.000 0.988 178 S CB -0.419 62.807 63.200 0.044 0.000 0.838 178 S HN 0.346 nan 8.310 nan 0.000 0.462 179 K N 1.200 121.615 120.400 0.025 0.000 2.147 179 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 179 K C 2.057 178.667 176.600 0.017 0.000 1.049 179 K CA 1.450 57.746 56.287 0.015 0.000 0.936 179 K CB -0.250 32.254 32.500 0.006 0.000 0.722 179 K HN 0.389 nan 8.250 nan 0.000 0.446 180 S N -0.456 115.258 115.700 0.023 0.000 2.603 180 S HA 0.068 4.538 4.470 -0.000 0.000 0.220 180 S C 1.039 175.654 174.600 0.025 0.000 0.967 180 S CA 0.608 58.822 58.200 0.023 0.000 0.920 180 S CB 0.548 63.767 63.200 0.030 0.000 0.773 180 S HN 0.579 nan 8.310 nan 0.000 0.529 181 G N 1.385 110.201 108.800 0.027 0.000 2.160 181 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.244 181 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.244 181 G C 0.257 175.175 174.900 0.029 0.000 1.022 181 G CA -0.179 44.936 45.100 0.026 0.000 0.741 181 G HN 0.793 nan 8.290 nan 0.000 0.508 182 G N -0.416 108.407 108.800 0.037 0.000 2.547 182 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 182 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 182 G C 0.084 175.008 174.900 0.040 0.000 1.211 182 G CA 0.300 45.424 45.100 0.040 0.000 0.950 182 G HN 0.652 nan 8.290 nan 0.000 0.504 183 D N -1.288 119.132 120.400 0.033 0.000 2.437 183 D HA 0.273 4.913 4.640 -0.000 0.000 0.259 183 D C 0.883 177.203 176.300 0.033 0.000 1.118 183 D CA -0.875 53.142 54.000 0.029 0.000 1.017 183 D CB 0.829 41.638 40.800 0.016 0.000 1.120 183 D HN 0.082 nan 8.370 nan 0.000 0.541 184 M N 0.597 120.215 119.600 0.031 0.000 2.571 184 M HA 0.021 4.501 4.480 -0.000 0.000 0.235 184 M C 1.292 177.588 176.300 -0.006 0.000 1.216 184 M CA 0.109 55.430 55.300 0.035 0.000 0.979 184 M CB -0.846 31.785 32.600 0.053 0.000 1.616 184 M HN 0.602 nan 8.290 nan 0.000 0.469 185 S N -0.623 115.059 115.700 -0.030 0.000 2.537 185 S HA -0.037 4.433 4.470 -0.000 0.000 0.240 185 S C 1.493 176.017 174.600 -0.127 0.000 0.981 185 S CA 0.664 58.826 58.200 -0.064 0.000 0.948 185 S CB -0.349 62.820 63.200 -0.052 0.000 0.759 185 S HN 0.602 nan 8.310 nan 0.000 0.531 186 L N 0.939 122.049 121.223 -0.188 0.000 2.616 186 L HA 0.340 4.680 4.340 -0.000 0.000 0.229 186 L C 2.147 178.776 176.870 -0.401 0.000 1.110 186 L CA 0.180 54.763 54.840 -0.428 0.000 0.884 186 L CB -0.340 41.249 42.059 -0.783 0.000 1.115 186 L HN 0.400 nan 8.230 nan 0.000 0.481 187 I N -2.051 118.455 120.570 -0.106 0.000 2.236 187 I HA -0.186 3.983 4.170 -0.000 0.000 0.249 187 I C 2.244 178.390 176.117 0.049 0.000 1.102 187 I CA 1.947 63.284 61.300 0.062 0.000 1.365 187 I CB -0.984 37.082 38.000 0.111 0.000 1.051 187 I HN 0.108 nan 8.210 nan 0.000 0.420 188 G N 0.253 109.036 108.800 -0.028 0.000 2.404 188 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 188 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 188 G C 1.587 176.466 174.900 -0.036 0.000 1.174 188 G CA 0.801 45.890 45.100 -0.018 0.000 0.780 188 G HN 0.509 nan 8.290 nan 0.000 0.537 189 Q N -0.665 119.052 119.800 -0.138 0.000 2.167 189 Q HA 0.033 4.372 4.340 -0.000 0.000 0.202 189 Q C 1.889 177.864 176.000 -0.042 0.000 0.970 189 Q CA 0.833 56.543 55.803 -0.154 0.000 0.855 189 Q CB -0.148 28.420 28.738 -0.284 0.000 0.911 189 Q HN 0.484 nan 8.270 nan 0.000 0.438 190 F N -0.659 119.259 119.950 -0.054 0.000 2.811 190 F HA 0.222 4.749 4.527 -0.000 0.000 0.301 190 F C 1.565 177.349 175.800 -0.026 0.000 1.151 190 F CA 0.573 58.523 58.000 -0.083 0.000 1.412 190 F CB -0.367 38.576 39.000 -0.094 0.000 1.113 190 F HN 0.118 nan 8.300 nan 0.000 0.579 191 G N 0.579 109.479 108.800 0.167 0.000 2.198 191 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 191 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 191 G C 0.738 175.755 174.900 0.195 0.000 1.025 191 G CA 0.601 45.781 45.100 0.135 0.000 0.769 191 G HN 0.645 nan 8.290 nan 0.000 0.507 192 V N -3.030 117.034 119.914 0.251 0.000 3.253 192 V HA 0.657 4.777 4.120 -0.000 0.000 0.320 192 V C 1.996 178.309 176.094 0.366 0.000 1.442 192 V CA 1.180 63.706 62.300 0.376 0.000 1.097 192 V CB 0.132 32.157 31.823 0.336 0.000 1.008 192 V HN 0.791 nan 8.190 nan 0.000 0.463 193 G N 0.739 109.679 108.800 0.234 0.000 2.462 193 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 193 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 193 G C 1.202 176.198 174.900 0.161 0.000 1.121 193 G CA 1.261 46.459 45.100 0.163 0.000 0.758 193 G HN 0.638 nan 8.290 nan 0.000 0.559 194 F N 0.702 120.661 119.950 0.016 0.000 2.161 194 F HA -0.099 4.427 4.527 -0.000 0.000 0.300 194 F C 2.131 177.850 175.800 -0.134 0.000 1.089 194 F CA 1.094 59.029 58.000 -0.108 0.000 1.282 194 F CB -0.075 38.796 39.000 -0.216 0.000 1.010 194 F HN 0.208 nan 8.300 nan 0.000 0.485 195 Y N 0.419 120.869 120.300 0.250 0.000 2.616 195 Y HA -0.083 4.467 4.550 -0.000 0.000 0.296 195 Y C 2.716 178.713 175.900 0.162 0.000 1.154 195 Y CA 0.787 59.047 58.100 0.266 0.000 1.325 195 Y CB -1.065 37.579 38.460 0.307 0.000 1.007 195 Y HN 0.212 nan 8.280 nan 0.000 0.542 196 S N -0.594 115.193 115.700 0.144 0.000 2.474 196 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 196 S C 2.243 176.845 174.600 0.003 0.000 0.997 196 S CA 0.550 58.816 58.200 0.110 0.000 0.949 196 S CB -0.501 62.765 63.200 0.111 0.000 0.766 196 S HN 0.368 nan 8.310 nan 0.000 0.517 197 A N 1.229 123.919 122.820 -0.218 0.000 1.978 197 A HA 0.083 4.403 4.320 -0.000 0.000 0.220 197 A C 1.654 178.886 177.584 -0.586 0.000 1.170 197 A CA 1.109 52.842 52.037 -0.507 0.000 0.636 197 A CB -1.103 17.404 19.000 -0.820 0.000 0.810 197 A HN 0.596 nan 8.150 nan 0.000 0.448 198 F N -0.387 119.449 119.950 -0.190 0.000 2.771 198 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 198 F C 1.690 177.438 175.800 -0.087 0.000 1.177 198 F CA 0.324 58.258 58.000 -0.111 0.000 1.450 198 F CB -0.253 38.736 39.000 -0.019 0.000 1.114 198 F HN 0.125 nan 8.300 nan 0.000 0.587 199 L N -0.582 120.639 121.223 -0.005 0.000 2.179 199 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 199 L C 2.115 178.937 176.870 -0.081 0.000 1.096 199 L CA 0.896 55.735 54.840 -0.003 0.000 0.779 199 L CB -0.222 41.855 42.059 0.030 0.000 0.922 199 L HN 0.191 nan 8.230 nan 0.000 0.443 200 V N -5.235 114.532 119.914 -0.244 0.000 3.612 200 V HA 0.515 4.635 4.120 -0.000 0.000 0.268 200 V C 0.616 176.554 176.094 -0.260 0.000 1.365 200 V CA 0.087 62.209 62.300 -0.297 0.000 1.044 200 V CB 0.080 31.563 31.823 -0.566 0.000 0.820 200 V HN 0.087 nan 8.190 nan 0.000 0.444 201 A N 1.416 124.065 122.820 -0.285 0.000 2.401 201 A HA 0.732 5.052 4.320 -0.000 0.000 0.310 201 A C 0.016 177.561 177.584 -0.066 0.000 1.075 201 A CA 0.154 52.060 52.037 -0.218 0.000 0.746 201 A CB 1.576 20.363 19.000 -0.354 0.000 1.277 201 A HN 0.362 nan 8.150 nan 0.000 0.425 202 D N 0.344 120.762 120.400 0.031 0.000 2.360 202 D HA 0.163 4.803 4.640 -0.000 0.000 0.210 202 D C 0.262 176.678 176.300 0.192 0.000 1.047 202 D CA 0.528 54.618 54.000 0.150 0.000 0.854 202 D CB 0.333 41.189 40.800 0.095 0.000 0.936 202 D HN 0.409 nan 8.370 nan 0.000 0.514 203 K N 0.395 120.835 120.400 0.067 0.000 2.550 203 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 203 K C -2.095 174.390 176.600 -0.191 0.000 0.943 203 K CA -0.723 55.559 56.287 -0.008 0.000 0.806 203 K CB 2.569 35.001 32.500 -0.114 0.000 1.289 203 K HN -0.178 nan 8.250 nan 0.000 0.435 204 V N 5.638 125.416 119.914 -0.227 0.000 2.483 204 V HA 0.489 4.609 4.120 -0.000 0.000 0.297 204 V C -0.509 175.428 176.094 -0.261 0.000 1.027 204 V CA -0.746 61.367 62.300 -0.311 0.000 0.855 204 V CB 1.600 33.090 31.823 -0.555 0.000 0.995 204 V HN 0.650 nan 8.190 nan 0.000 0.424 205 I N 5.153 125.610 120.570 -0.189 0.000 2.355 205 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 205 I C -0.539 175.469 176.117 -0.182 0.000 0.999 205 I CA -0.756 60.400 61.300 -0.239 0.000 1.163 205 I CB 1.911 39.782 38.000 -0.215 0.000 1.316 205 I HN 0.264 nan 8.210 nan 0.000 0.454 206 V N 7.144 126.907 119.914 -0.251 0.000 2.394 206 V HA 0.337 4.456 4.120 -0.000 0.000 0.282 206 V C -0.824 175.187 176.094 -0.138 0.000 1.031 206 V CA -0.561 61.716 62.300 -0.038 0.000 0.881 206 V CB 1.042 32.928 31.823 0.106 0.000 0.982 206 V HN 0.391 nan 8.190 nan 0.000 0.451 207 Y N 2.439 122.787 120.300 0.080 0.000 2.335 207 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 207 Y C 0.454 176.398 175.900 0.073 0.000 0.977 207 Y CA -0.527 57.611 58.100 0.064 0.000 1.114 207 Y CB 2.153 40.642 38.460 0.049 0.000 1.182 207 Y HN 0.566 nan 8.280 nan 0.000 0.463 208 T N 3.064 117.739 114.554 0.202 0.000 2.916 208 T HA 0.630 4.980 4.350 -0.000 0.000 0.305 208 T C -1.806 172.972 174.700 0.130 0.000 1.119 208 T CA -0.858 61.328 62.100 0.144 0.000 1.008 208 T CB 1.110 70.043 68.868 0.108 0.000 1.129 208 T HN 0.534 nan 8.240 nan 0.000 0.480 209 K N 3.335 123.789 120.400 0.091 0.000 2.565 209 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 209 K C -1.369 175.261 176.600 0.050 0.000 0.958 209 K CA -0.703 55.630 56.287 0.077 0.000 0.806 209 K CB 1.143 33.678 32.500 0.058 0.000 1.194 209 K HN 0.555 nan 8.250 nan 0.000 0.434 210 N N 3.390 122.121 118.700 0.051 0.000 2.314 210 N HA 0.230 4.970 4.740 -0.000 0.000 0.304 210 N C -0.150 175.378 175.510 0.031 0.000 1.073 210 N CA -0.386 52.682 53.050 0.030 0.000 0.822 210 N CB 1.376 39.875 38.487 0.019 0.000 1.280 210 N HN 0.582 nan 8.380 nan 0.000 0.489 211 N N 1.571 120.283 118.700 0.019 0.000 2.132 211 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 211 N C 0.120 175.642 175.510 0.021 0.000 1.015 211 N CA 1.408 54.468 53.050 0.017 0.000 0.864 211 N CB -0.025 38.468 38.487 0.010 0.000 1.006 211 N HN 0.620 nan 8.380 nan 0.000 0.430 212 D N -0.293 120.120 120.400 0.021 0.000 2.349 212 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 212 D C 0.093 176.416 176.300 0.037 0.000 1.029 212 D CA 0.596 54.609 54.000 0.022 0.000 0.879 212 D CB 0.288 41.095 40.800 0.012 0.000 0.906 212 D HN 0.234 nan 8.370 nan 0.000 0.528 213 D N -0.496 119.939 120.400 0.058 0.000 2.664 213 D HA 0.191 4.831 4.640 -0.000 0.000 0.292 213 D C -0.499 175.871 176.300 0.116 0.000 1.214 213 D CA -0.530 53.533 54.000 0.105 0.000 0.932 213 D CB 1.541 42.421 40.800 0.133 0.000 1.420 213 D HN -0.264 nan 8.370 nan 0.000 0.471 214 E N -0.103 120.191 120.200 0.157 0.000 2.385 214 E HA 0.182 4.532 4.350 -0.000 0.000 0.254 214 E C -0.325 176.306 176.600 0.053 0.000 1.228 214 E CA -0.430 55.994 56.400 0.041 0.000 0.956 214 E CB 0.681 30.327 29.700 -0.090 0.000 1.116 214 E HN 0.228 nan 8.360 nan 0.000 0.507 215 Q N 1.035 120.798 119.800 -0.061 0.000 2.288 215 Q HA 0.148 4.488 4.340 -0.000 0.000 0.258 215 Q C -1.685 174.214 176.000 -0.169 0.000 0.957 215 Q CA 0.057 55.852 55.803 -0.014 0.000 0.919 215 Q CB 0.361 29.105 28.738 0.011 0.000 1.185 215 Q HN 0.349 nan 8.270 nan 0.000 0.408 216 Y N 2.799 123.106 120.300 0.013 0.000 2.549 216 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 216 Y C -0.227 175.613 175.900 -0.101 0.000 1.053 216 Y CA -0.897 57.178 58.100 -0.041 0.000 1.105 216 Y CB 1.576 40.007 38.460 -0.049 0.000 1.258 216 Y HN 0.491 nan 8.280 nan 0.000 0.478 217 I N 1.599 122.092 120.570 -0.129 0.000 2.406 217 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 217 I C -1.461 174.496 176.117 -0.267 0.000 0.999 217 I CA -0.630 60.429 61.300 -0.402 0.000 1.124 217 I CB 1.410 38.943 38.000 -0.778 0.000 1.289 217 I HN 0.566 nan 8.210 nan 0.000 0.441 218 W N 7.894 128.997 121.300 -0.329 0.000 2.424 218 W HA 0.424 5.084 4.660 -0.000 0.000 0.318 218 W C -0.916 175.529 176.519 -0.123 0.000 1.016 218 W CA -0.974 56.260 57.345 -0.185 0.000 1.268 218 W CB 1.034 30.385 29.460 -0.181 0.000 1.297 218 W HN 0.427 nan 8.180 nan 0.000 0.428 219 E N 4.553 124.706 120.200 -0.080 0.000 2.114 219 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 219 E C -0.813 175.758 176.600 -0.049 0.000 0.896 219 E CA -0.235 56.090 56.400 -0.126 0.000 0.750 219 E CB 0.838 30.556 29.700 0.031 0.000 1.121 219 E HN 0.349 nan 8.360 nan 0.000 0.413 220 S N 2.523 118.141 115.700 -0.136 0.000 2.532 220 S HA 0.632 5.102 4.470 -0.000 0.000 0.301 220 S C -0.201 174.545 174.600 0.245 0.000 1.083 220 S CA -0.928 57.344 58.200 0.119 0.000 1.025 220 S CB 1.762 65.050 63.200 0.146 0.000 1.056 220 S HN 0.546 nan 8.310 nan 0.000 0.494 221 T N -1.865 112.818 114.554 0.215 0.000 2.930 221 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 221 T C 1.090 175.754 174.700 -0.061 0.000 1.052 221 T CA -0.511 61.696 62.100 0.177 0.000 1.017 221 T CB 1.333 70.262 68.868 0.101 0.000 1.137 221 T HN 0.658 nan 8.240 nan 0.000 0.511 222 A N 0.742 123.550 122.820 -0.020 0.000 2.125 222 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 222 A C 1.604 179.092 177.584 -0.159 0.000 1.156 222 A CA 1.598 53.525 52.037 -0.183 0.000 0.671 222 A CB -1.052 17.977 19.000 0.049 0.000 0.794 222 A HN 0.941 nan 8.150 nan 0.000 0.459 223 D N -1.630 118.729 120.400 -0.069 0.000 2.336 223 D HA 0.351 4.991 4.640 -0.000 0.000 0.229 223 D C 0.728 177.015 176.300 -0.022 0.000 1.061 223 D CA 0.587 54.566 54.000 -0.034 0.000 0.875 223 D CB -0.567 40.234 40.800 0.002 0.000 0.904 223 D HN 0.943 nan 8.370 nan 0.000 0.525 224 A N -0.392 122.400 122.820 -0.046 0.000 2.872 224 A HA -0.257 4.063 4.320 -0.000 0.000 0.273 224 A C 0.061 177.793 177.584 0.248 0.000 1.442 224 A CA 0.767 52.843 52.037 0.065 0.000 0.801 224 A CB -2.383 16.612 19.000 -0.008 0.000 1.031 224 A HN 0.402 nan 8.150 nan 0.000 0.582 225 K N -0.584 119.924 120.400 0.179 0.000 2.164 225 K HA 0.739 5.058 4.320 -0.000 0.000 0.258 225 K C -0.278 176.470 176.600 0.247 0.000 0.951 225 K CA -0.153 56.220 56.287 0.142 0.000 0.844 225 K CB 1.438 33.967 32.500 0.049 0.000 1.099 225 K HN 0.765 nan 8.250 nan 0.000 0.435 226 F N -1.823 118.213 119.950 0.142 0.000 2.629 226 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 226 F C -0.769 175.124 175.800 0.155 0.000 1.081 226 F CA -0.883 57.227 58.000 0.183 0.000 0.954 226 F CB 2.181 41.403 39.000 0.371 0.000 1.337 226 F HN 0.333 nan 8.300 nan 0.000 0.474 227 T N 2.054 116.890 114.554 0.470 0.000 2.956 227 T HA 0.710 5.059 4.350 -0.000 0.000 0.312 227 T C -1.572 173.413 174.700 0.475 0.000 1.151 227 T CA -0.508 61.807 62.100 0.359 0.000 1.024 227 T CB 1.244 70.265 68.868 0.254 0.000 1.140 227 T HN 0.673 nan 8.240 nan 0.000 0.473 228 I N 5.592 126.396 120.570 0.390 0.000 2.465 228 I HA 0.633 4.803 4.170 -0.000 0.000 0.291 228 I C -1.153 175.155 176.117 0.318 0.000 1.014 228 I CA -0.988 60.467 61.300 0.259 0.000 1.093 228 I CB 1.693 39.790 38.000 0.162 0.000 1.267 228 I HN 0.739 nan 8.210 nan 0.000 0.431 229 Y N 2.671 123.115 120.300 0.241 0.000 2.609 229 Y HA 0.555 5.104 4.550 -0.000 0.000 0.336 229 Y C -1.004 174.989 175.900 0.155 0.000 1.129 229 Y CA -1.531 56.689 58.100 0.200 0.000 1.040 229 Y CB 0.825 39.348 38.460 0.105 0.000 1.310 229 Y HN 0.268 nan 8.280 nan 0.000 0.460 230 K N 1.514 121.988 120.400 0.122 0.000 2.382 230 K HA 0.016 4.336 4.320 -0.000 0.000 0.275 230 K C -0.730 175.858 176.600 -0.020 0.000 1.009 230 K CA -0.181 55.934 56.287 -0.287 0.000 0.970 230 K CB 0.369 32.702 32.500 -0.279 0.000 0.934 230 K HN 0.710 nan 8.250 nan 0.000 0.479 231 D N 3.322 123.662 120.400 -0.100 0.000 2.358 231 D HA 0.047 4.687 4.640 -0.000 0.000 0.258 231 D C -1.683 174.657 176.300 0.066 0.000 1.223 231 D CA -2.012 52.020 54.000 0.053 0.000 0.886 231 D CB 1.203 42.042 40.800 0.066 0.000 1.120 231 D HN 0.189 nan 8.370 nan 0.000 0.482 232 P HA -0.077 nan 4.420 nan 0.000 0.218 232 P C 0.839 178.172 177.300 0.054 0.000 1.148 232 P CA 0.919 64.066 63.100 0.078 0.000 0.822 232 P CB 0.241 31.995 31.700 0.091 0.000 0.784 233 R N -0.825 119.715 120.500 0.066 0.000 2.313 233 R HA 0.258 4.598 4.340 -0.000 0.000 0.199 233 R C 1.257 177.573 176.300 0.026 0.000 0.958 233 R CA 0.474 56.601 56.100 0.045 0.000 1.047 233 R CB -0.514 29.818 30.300 0.052 0.000 0.955 233 R HN 0.200 nan 8.270 nan 0.000 0.481 234 G N 0.851 109.661 108.800 0.017 0.000 2.562 234 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.250 234 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.250 234 G C -0.097 174.805 174.900 0.004 0.000 1.269 234 G CA -0.238 44.861 45.100 -0.001 0.000 0.919 234 G HN 0.340 nan 8.290 nan 0.000 0.574 235 A N 0.369 123.189 122.820 0.000 0.000 3.074 235 A HA 0.556 4.876 4.320 -0.000 0.000 0.251 235 A C 1.934 179.520 177.584 0.004 0.000 1.695 235 A CA 1.548 53.589 52.037 0.006 0.000 1.343 235 A CB -1.140 17.863 19.000 0.004 0.000 1.078 235 A HN 2.147 nan 8.150 nan 0.000 0.644 236 T N -1.950 112.607 114.554 0.005 0.000 2.929 236 T HA -0.118 4.231 4.350 -0.000 0.000 0.271 236 T C 1.406 176.096 174.700 -0.017 0.000 1.085 236 T CA 1.329 63.423 62.100 -0.010 0.000 1.125 236 T CB -0.401 68.455 68.868 -0.021 0.000 0.874 236 T HN 0.410 nan 8.240 nan 0.000 0.494 237 L N -0.048 121.172 121.223 -0.004 0.000 2.529 237 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 237 L C 2.595 179.459 176.870 -0.009 0.000 1.113 237 L CA 0.682 55.518 54.840 -0.006 0.000 0.861 237 L CB -0.606 41.464 42.059 0.019 0.000 1.012 237 L HN 0.534 nan 8.230 nan 0.000 0.461 238 K N 0.646 121.043 120.400 -0.005 0.000 7.382 238 K HA -0.305 4.014 4.320 -0.000 0.000 0.476 238 K C 0.995 177.594 176.600 -0.002 0.000 0.371 238 K CA 2.003 58.286 56.287 -0.007 0.000 1.942 238 K CB -1.220 31.268 32.500 -0.019 0.000 0.717 238 K HN 0.425 nan 8.250 nan 0.000 0.835 239 R N -0.882 119.616 120.500 -0.004 0.000 2.633 239 R HA 0.492 4.832 4.340 -0.000 0.000 0.256 239 R C 0.078 176.374 176.300 -0.005 0.000 1.131 239 R CA 0.606 56.706 56.100 -0.000 0.000 0.994 239 R CB 0.870 31.166 30.300 -0.006 0.000 1.261 239 R HN 2.017 nan 8.270 nan 0.000 0.446 240 G N 1.069 109.872 108.800 0.006 0.000 2.316 240 G HA2 0.004 3.964 3.960 -0.000 0.000 0.349 240 G HA3 0.004 3.964 3.960 -0.000 0.000 0.349 240 G C -1.518 173.402 174.900 0.034 0.000 1.274 240 G CA -0.452 44.650 45.100 0.003 0.000 1.018 240 G HN 0.569 nan 8.290 nan 0.000 0.486 241 T N -0.041 114.538 114.554 0.043 0.000 2.912 241 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 241 T C -0.356 174.406 174.700 0.104 0.000 1.052 241 T CA -0.651 61.501 62.100 0.088 0.000 0.996 241 T CB 2.177 71.095 68.868 0.083 0.000 1.070 241 T HN 0.775 nan 8.240 nan 0.000 0.465 242 R N 2.734 123.333 120.500 0.165 0.000 2.439 242 R HA 0.552 4.892 4.340 -0.000 0.000 0.310 242 R C -1.219 175.234 176.300 0.254 0.000 0.955 242 R CA -0.749 55.457 56.100 0.176 0.000 0.853 242 R CB 0.655 31.026 30.300 0.118 0.000 1.171 242 R HN 0.503 nan 8.270 nan 0.000 0.449 243 I N 3.502 124.190 120.570 0.197 0.000 2.328 243 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 243 I C -0.329 175.884 176.117 0.161 0.000 1.012 243 I CA -0.425 60.984 61.300 0.182 0.000 1.195 243 I CB 1.417 39.511 38.000 0.156 0.000 1.350 243 I HN 0.523 nan 8.210 nan 0.000 0.464 244 S N 7.545 123.364 115.700 0.199 0.000 2.420 244 S HA 0.552 5.021 4.470 -0.000 0.000 0.313 244 S C 0.000 174.699 174.600 0.165 0.000 1.079 244 S CA -0.564 57.763 58.200 0.211 0.000 1.104 244 S CB 0.876 64.294 63.200 0.363 0.000 0.969 244 S HN 0.347 nan 8.310 nan 0.000 0.471 245 L N 4.291 125.562 121.223 0.079 0.000 2.264 245 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 245 L C -0.451 176.464 176.870 0.076 0.000 1.044 245 L CA -0.691 54.141 54.840 -0.013 0.000 0.807 245 L CB 0.318 42.273 42.059 -0.174 0.000 1.192 245 L HN 0.607 nan 8.230 nan 0.000 0.425 246 H N 4.063 123.068 119.070 -0.107 0.000 3.008 246 H HA 0.320 4.876 4.556 -0.000 0.000 0.268 246 H C 0.052 175.327 175.328 -0.088 0.000 1.323 246 H CA -0.298 55.713 56.048 -0.061 0.000 1.401 246 H CB 0.048 29.793 29.762 -0.028 0.000 1.556 246 H HN 0.394 nan 8.280 nan 0.000 0.502 247 L N 1.963 123.168 121.223 -0.031 0.000 2.483 247 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 247 L C 0.895 177.746 176.870 -0.032 0.000 1.220 247 L CA 0.197 54.996 54.840 -0.069 0.000 0.833 247 L CB 0.443 42.456 42.059 -0.077 0.000 1.102 247 L HN 0.443 nan 8.230 nan 0.000 0.490 248 K N 1.050 121.425 120.400 -0.042 0.000 2.219 248 K HA 0.123 4.442 4.320 -0.000 0.000 0.258 248 K C 1.282 177.875 176.600 -0.012 0.000 1.008 248 K CA 0.387 56.665 56.287 -0.016 0.000 0.928 248 K CB 0.653 33.142 32.500 -0.019 0.000 0.983 248 K HN 0.674 nan 8.250 nan 0.000 0.484 249 E N 1.295 121.495 120.200 -0.001 0.000 2.160 249 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 249 E C 1.749 178.348 176.600 -0.001 0.000 0.991 249 E CA 2.211 58.611 56.400 0.000 0.000 0.810 249 E CB -1.338 28.365 29.700 0.006 0.000 0.742 249 E HN 0.820 nan 8.360 nan 0.000 0.466 250 D N -0.706 119.694 120.400 -0.001 0.000 2.371 250 D HA 0.470 5.110 4.640 -0.000 0.000 0.221 250 D C 1.640 177.940 176.300 -0.000 0.000 0.986 250 D CA 1.063 55.064 54.000 0.002 0.000 0.899 250 D CB -0.147 40.656 40.800 0.004 0.000 0.902 250 D HN 0.783 nan 8.370 nan 0.000 0.530 251 A N -1.586 121.228 122.820 -0.011 0.000 2.594 251 A HA 0.576 4.896 4.320 -0.000 0.000 0.287 251 A C 2.218 179.801 177.584 -0.002 0.000 1.227 251 A CA 1.291 53.320 52.037 -0.013 0.000 0.952 251 A CB -0.593 18.373 19.000 -0.056 0.000 1.161 251 A HN 0.433 nan 8.150 nan 0.000 0.524 252 T N 0.983 115.538 114.554 0.001 0.000 2.737 252 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 252 T C 1.506 176.214 174.700 0.013 0.000 1.040 252 T CA 2.219 64.321 62.100 0.003 0.000 1.142 252 T CB -0.711 68.158 68.868 0.002 0.000 0.861 252 T HN 0.534 nan 8.240 nan 0.000 0.456 253 N N 1.155 119.868 118.700 0.021 0.000 2.348 253 N HA 0.009 4.749 4.740 -0.000 0.000 0.185 253 N C 1.381 176.916 175.510 0.041 0.000 1.019 253 N CA 0.692 53.758 53.050 0.027 0.000 0.880 253 N CB -0.431 38.074 38.487 0.030 0.000 0.965 253 N HN 0.525 nan 8.380 nan 0.000 0.437 254 L N -0.263 120.995 121.223 0.058 0.000 2.554 254 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 254 L C 1.246 178.158 176.870 0.071 0.000 1.137 254 L CA 0.336 55.232 54.840 0.094 0.000 0.863 254 L CB -0.124 42.025 42.059 0.151 0.000 0.985 254 L HN 0.194 nan 8.230 nan 0.000 0.451 255 L N -1.097 120.149 121.223 0.038 0.000 2.529 255 L HA 0.089 4.429 4.340 -0.000 0.000 0.223 255 L C 0.350 177.231 176.870 0.018 0.000 1.113 255 L CA -0.110 54.744 54.840 0.024 0.000 0.861 255 L CB -0.232 41.831 42.059 0.007 0.000 1.012 255 L HN 0.251 nan 8.230 nan 0.000 0.461 256 N N 0.582 119.293 118.700 0.019 0.000 2.520 256 N HA 0.003 4.743 4.740 -0.000 0.000 0.273 256 N C 0.331 175.847 175.510 0.010 0.000 1.155 256 N CA -0.168 52.889 53.050 0.012 0.000 0.967 256 N CB 1.157 39.649 38.487 0.008 0.000 1.092 256 N HN -0.044 nan 8.380 nan 0.000 0.457 257 D N 2.040 122.446 120.400 0.010 0.000 2.116 257 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 257 D C 1.361 177.644 176.300 -0.029 0.000 0.998 257 D CA 1.570 55.572 54.000 0.004 0.000 0.836 257 D CB 0.179 41.001 40.800 0.038 0.000 0.951 257 D HN 0.528 nan 8.370 nan 0.000 0.449 258 K N 0.385 120.771 120.400 -0.024 0.000 2.032 258 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 258 K C 2.128 178.705 176.600 -0.040 0.000 1.048 258 K CA 1.129 57.394 56.287 -0.036 0.000 0.927 258 K CB -0.082 32.403 32.500 -0.026 0.000 0.712 258 K HN -0.031 nan 8.250 nan 0.000 0.441 259 K N 1.361 121.747 120.400 -0.023 0.000 2.002 259 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 259 K C 2.010 178.590 176.600 -0.034 0.000 1.048 259 K CA 1.084 57.358 56.287 -0.022 0.000 0.930 259 K CB -0.178 32.326 32.500 0.006 0.000 0.714 259 K HN 0.013 nan 8.250 nan 0.000 0.438 260 L N 0.174 121.386 121.223 -0.018 0.000 2.042 260 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 260 L C 2.561 179.398 176.870 -0.054 0.000 1.076 260 L CA 1.450 56.279 54.840 -0.019 0.000 0.749 260 L CB -0.370 41.696 42.059 0.010 0.000 0.893 260 L HN 0.336 nan 8.230 nan 0.000 0.432 261 M N -0.614 118.943 119.600 -0.071 0.000 2.117 261 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 261 M C 1.970 178.205 176.300 -0.108 0.000 1.065 261 M CA 1.911 57.154 55.300 -0.096 0.000 1.114 261 M CB -0.551 31.979 32.600 -0.118 0.000 1.361 261 M HN 0.251 nan 8.290 nan 0.000 0.408 262 D N 0.867 121.202 120.400 -0.110 0.000 2.087 262 D HA -0.157 4.482 4.640 -0.000 0.000 0.192 262 D C 1.893 178.062 176.300 -0.219 0.000 0.993 262 D CA 1.614 55.532 54.000 -0.136 0.000 0.828 262 D CB -0.254 40.480 40.800 -0.110 0.000 0.968 262 D HN 0.286 nan 8.370 nan 0.000 0.448 263 L N -0.034 121.044 121.223 -0.240 0.000 2.013 263 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 263 L C 2.784 179.413 176.870 -0.402 0.000 1.073 263 L CA 1.026 55.618 54.840 -0.413 0.000 0.753 263 L CB -0.489 41.446 42.059 -0.208 0.000 0.890 263 L HN 0.190 nan 8.230 nan 0.000 0.432 264 I N -0.406 120.059 120.570 -0.174 0.000 2.202 264 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 264 I C 2.852 178.907 176.117 -0.104 0.000 1.091 264 I CA 1.455 62.704 61.300 -0.084 0.000 1.368 264 I CB -0.364 37.617 38.000 -0.033 0.000 1.058 264 I HN 0.347 nan 8.210 nan 0.000 0.410 265 S N 0.954 116.576 115.700 -0.129 0.000 2.370 265 S HA -0.292 4.178 4.470 -0.000 0.000 0.226 265 S C 2.087 176.610 174.600 -0.129 0.000 1.033 265 S CA 1.471 59.604 58.200 -0.110 0.000 1.011 265 S CB -0.471 62.666 63.200 -0.105 0.000 0.852 265 S HN 0.379 nan 8.310 nan 0.000 0.457 266 K N -0.014 120.245 120.400 -0.235 0.000 2.009 266 K HA -0.107 4.212 4.320 -0.000 0.000 0.210 266 K C 1.312 177.820 176.600 -0.153 0.000 1.049 266 K CA 1.654 57.767 56.287 -0.289 0.000 0.929 266 K CB -0.285 31.872 32.500 -0.571 0.000 0.714 266 K HN 0.540 nan 8.250 nan 0.000 0.440 267 Y N 0.077 120.344 120.300 -0.054 0.000 2.461 267 Y HA 0.163 4.713 4.550 -0.000 0.000 0.277 267 Y C 1.631 177.507 175.900 -0.040 0.000 1.182 267 Y CA -0.085 57.983 58.100 -0.054 0.000 1.276 267 Y CB 0.381 38.793 38.460 -0.080 0.000 1.087 267 Y HN 0.002 nan 8.280 nan 0.000 0.519 268 S N -0.895 114.850 115.700 0.075 0.000 2.535 268 S HA -0.025 4.445 4.470 -0.000 0.000 0.214 268 S C 2.308 176.923 174.600 0.025 0.000 0.980 268 S CA 0.624 58.850 58.200 0.043 0.000 0.907 268 S CB -0.069 63.137 63.200 0.010 0.000 0.790 268 S HN 0.582 nan 8.310 nan 0.000 0.510 269 Q N 0.897 120.710 119.800 0.022 0.000 2.105 269 Q HA -0.242 4.098 4.340 -0.000 0.000 0.217 269 Q C 1.303 177.305 176.000 0.002 0.000 1.029 269 Q CA 2.441 58.248 55.803 0.007 0.000 0.899 269 Q CB -1.588 27.158 28.738 0.013 0.000 1.000 269 Q HN 0.938 nan 8.270 nan 0.000 0.414 270 F N 0.178 120.134 119.950 0.010 0.000 2.798 270 F HA 0.648 5.175 4.527 -0.000 0.000 0.333 270 F C -0.003 175.805 175.800 0.012 0.000 1.324 270 F CA -1.013 56.988 58.000 0.002 0.000 1.183 270 F CB 0.348 39.348 39.000 0.000 0.000 1.132 270 F HN 0.320 nan 8.300 nan 0.000 0.521 271 I N 1.284 121.865 120.570 0.018 0.000 2.354 271 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 271 I C 0.487 176.602 176.117 -0.003 0.000 1.007 271 I CA -0.470 60.862 61.300 0.054 0.000 1.167 271 I CB 1.252 39.304 38.000 0.087 0.000 1.320 271 I HN 0.510 nan 8.210 nan 0.000 0.458 272 Q N 4.580 124.325 119.800 -0.092 0.000 2.329 272 Q HA 0.193 4.532 4.340 -0.000 0.000 0.208 272 Q C -0.919 174.714 176.000 -0.612 0.000 0.934 272 Q CA 0.535 56.130 55.803 -0.345 0.000 0.951 272 Q CB 0.073 28.539 28.738 -0.453 0.000 1.017 272 Q HN 0.447 nan 8.270 nan 0.000 0.490 273 F N 0.545 120.492 119.950 -0.005 0.000 2.588 273 F HA 0.390 4.917 4.527 -0.000 0.000 0.310 273 F C -2.185 173.598 175.800 -0.028 0.000 1.082 273 F CA -2.952 55.047 58.000 -0.002 0.000 0.929 273 F CB 1.487 40.495 39.000 0.013 0.000 1.254 273 F HN -0.135 nan 8.300 nan 0.000 0.455 274 P HA 0.240 nan 4.420 nan 0.000 0.271 274 P C -0.739 176.517 177.300 -0.072 0.000 1.216 274 P CA 0.261 63.328 63.100 -0.055 0.000 0.771 274 P CB 0.977 32.630 31.700 -0.077 0.000 0.864 275 I N 4.123 124.586 120.570 -0.177 0.000 2.362 275 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 275 I C -0.161 175.840 176.117 -0.193 0.000 0.994 275 I CA -0.816 60.439 61.300 -0.075 0.000 1.158 275 I CB 0.806 38.804 38.000 -0.003 0.000 1.315 275 I HN 0.271 nan 8.210 nan 0.000 0.451 276 Y N 6.173 126.545 120.300 0.121 0.000 2.377 276 Y HA 0.582 5.132 4.550 -0.000 0.000 0.339 276 Y C -0.411 175.723 175.900 0.389 0.000 1.011 276 Y CA -0.879 57.361 58.100 0.234 0.000 1.093 276 Y CB 1.908 40.476 38.460 0.181 0.000 1.201 276 Y HN 0.372 nan 8.280 nan 0.000 0.455 277 L N 4.557 126.085 121.223 0.508 0.000 2.341 277 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 277 L C -1.555 175.470 176.870 0.259 0.000 1.005 277 L CA -0.902 54.147 54.840 0.348 0.000 0.818 277 L CB 1.404 43.547 42.059 0.141 0.000 1.259 277 L HN 0.629 nan 8.230 nan 0.000 0.418 278 L N 5.997 127.121 121.223 -0.165 0.000 2.268 278 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 278 L C -0.642 176.098 176.870 -0.216 0.000 1.064 278 L CA 0.268 54.711 54.840 -0.661 0.000 0.824 278 L CB -0.123 41.090 42.059 -1.410 0.000 1.202 278 L HN 0.899 nan 8.230 nan 0.000 0.433 279 H N 1.083 120.014 119.070 -0.231 0.000 2.797 279 H HA 0.529 5.085 4.556 -0.000 0.000 0.372 279 H C -0.860 174.401 175.328 -0.111 0.000 1.168 279 H CA -1.091 54.877 56.048 -0.133 0.000 1.163 279 H CB 0.897 30.616 29.762 -0.072 0.000 1.778 279 H HN 0.549 nan 8.280 nan 0.000 0.551 280 E N 1.289 121.390 120.200 -0.165 0.000 2.417 280 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 280 E C -0.720 175.745 176.600 -0.225 0.000 1.000 280 E CA -0.075 56.230 56.400 -0.159 0.000 0.919 280 E CB 0.325 29.992 29.700 -0.054 0.000 0.955 280 E HN 0.556 nan 8.360 nan 0.000 0.455 281 N N 3.451 122.019 118.700 -0.220 0.000 2.407 281 N HA 0.215 4.955 4.740 -0.000 0.000 0.277 281 N C -1.356 174.007 175.510 -0.245 0.000 0.995 281 N CA -0.540 52.349 53.050 -0.268 0.000 0.903 281 N CB 1.841 40.147 38.487 -0.301 0.000 1.218 281 N HN 0.150 nan 8.380 nan 0.000 0.487 282 V N 3.446 123.194 119.914 -0.277 0.000 2.427 282 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 282 V C -0.895 174.998 176.094 -0.335 0.000 1.034 282 V CA -0.490 61.698 62.300 -0.186 0.000 0.893 282 V CB 0.511 32.281 31.823 -0.089 0.000 0.982 282 V HN 0.508 nan 8.190 nan 0.000 0.452 283 Y N 1.949 122.222 120.300 -0.044 0.000 2.334 283 Y HA 0.573 5.122 4.550 -0.000 0.000 0.336 283 Y C 0.633 176.480 175.900 -0.088 0.000 0.960 283 Y CA -0.520 57.546 58.100 -0.056 0.000 1.164 283 Y CB 1.920 40.340 38.460 -0.066 0.000 1.155 283 Y HN 0.548 nan 8.280 nan 0.000 0.478 284 T N 4.250 118.835 114.554 0.051 0.000 2.829 284 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 284 T C -0.744 173.964 174.700 0.013 0.000 0.999 284 T CA -0.962 61.144 62.100 0.010 0.000 0.983 284 T CB 1.296 70.158 68.868 -0.009 0.000 0.968 284 T HN 0.761 nan 8.240 nan 0.000 0.446 285 E N 1.308 121.505 120.200 -0.006 0.000 2.423 285 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 285 E C -1.516 175.076 176.600 -0.014 0.000 1.030 285 E CA -1.086 55.311 56.400 -0.005 0.000 0.812 285 E CB 1.300 30.998 29.700 -0.003 0.000 1.313 285 E HN 0.191 nan 8.360 nan 0.000 0.456 286 E N 0.772 120.966 120.200 -0.010 0.000 2.249 286 E HA 0.475 4.824 4.350 -0.000 0.000 0.280 286 E C -0.977 175.615 176.600 -0.012 0.000 1.016 286 E CA -0.625 55.769 56.400 -0.011 0.000 0.830 286 E CB 2.030 31.726 29.700 -0.007 0.000 1.081 286 E HN 0.357 nan 8.360 nan 0.000 0.395 287 V N 3.493 123.398 119.914 -0.015 0.000 2.925 287 V HA 0.303 4.423 4.120 -0.000 0.000 0.311 287 V C -0.021 176.066 176.094 -0.012 0.000 1.104 287 V CA -0.868 61.423 62.300 -0.015 0.000 0.954 287 V CB 2.151 33.961 31.823 -0.022 0.000 1.022 287 V HN 0.559 nan 8.190 nan 0.000 0.427 288 L N 2.839 124.057 121.223 -0.009 0.000 2.455 288 L HA 0.220 4.559 4.340 -0.000 0.000 0.272 288 L C 1.849 178.714 176.870 -0.009 0.000 1.174 288 L CA 0.490 55.326 54.840 -0.008 0.000 0.869 288 L CB 0.851 42.906 42.059 -0.006 0.000 1.130 288 L HN 0.950 nan 8.230 nan 0.000 0.474 289 A N 2.845 125.660 122.820 -0.008 0.000 1.940 289 A HA -0.335 3.985 4.320 -0.000 0.000 0.221 289 A C 2.081 179.660 177.584 -0.008 0.000 1.190 289 A CA 2.562 54.594 52.037 -0.008 0.000 0.647 289 A CB -1.307 17.689 19.000 -0.007 0.000 0.821 289 A HN 0.940 nan 8.150 nan 0.000 0.457 290 D N -0.827 119.570 120.400 -0.006 0.000 2.178 290 D HA 0.061 4.701 4.640 -0.000 0.000 0.202 290 D C 1.773 178.070 176.300 -0.006 0.000 0.974 290 D CA 1.436 55.433 54.000 -0.005 0.000 0.841 290 D CB -0.458 40.339 40.800 -0.004 0.000 0.953 290 D HN 0.548 nan 8.370 nan 0.000 0.478 291 I N 0.025 120.591 120.570 -0.007 0.000 2.852 291 I HA 0.129 4.299 4.170 -0.000 0.000 0.264 291 I C 3.094 179.205 176.117 -0.011 0.000 1.179 291 I CA 0.841 62.136 61.300 -0.008 0.000 1.480 291 I CB 0.192 38.187 38.000 -0.007 0.000 1.111 291 I HN 0.239 nan 8.210 nan 0.000 0.441 292 A N 1.309 124.120 122.820 -0.014 0.000 1.940 292 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 292 A C 2.575 180.150 177.584 -0.016 0.000 1.176 292 A CA 2.419 54.445 52.037 -0.018 0.000 0.631 292 A CB -0.819 18.170 19.000 -0.017 0.000 0.814 292 A HN 0.370 nan 8.150 nan 0.000 0.446 293 K N -1.216 119.177 120.400 -0.011 0.000 2.148 293 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 293 K C 1.746 178.342 176.600 -0.006 0.000 1.050 293 K CA 1.963 58.245 56.287 -0.008 0.000 0.942 293 K CB -1.860 30.637 32.500 -0.006 0.000 0.724 293 K HN 0.787 nan 8.250 nan 0.000 0.446 294 D N -0.023 120.374 120.400 -0.005 0.000 2.323 294 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 294 D C 1.972 178.272 176.300 0.000 0.000 0.973 294 D CA 1.001 55.000 54.000 -0.001 0.000 0.874 294 D CB -0.276 40.524 40.800 -0.001 0.000 0.930 294 D HN 0.373 nan 8.370 nan 0.000 0.521 295 M N 0.350 119.945 119.600 -0.008 0.000 2.229 295 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 295 M C 2.562 178.859 176.300 -0.006 0.000 1.063 295 M CA 0.755 56.046 55.300 -0.014 0.000 1.114 295 M CB -0.208 32.367 32.600 -0.041 0.000 1.387 295 M HN 0.263 nan 8.290 nan 0.000 0.420 296 V N 1.539 121.449 119.914 -0.006 0.000 2.380 296 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 296 V C 2.065 178.170 176.094 0.019 0.000 1.063 296 V CA 1.749 64.050 62.300 0.002 0.000 1.055 296 V CB -0.921 30.901 31.823 -0.001 0.000 0.657 296 V HN 0.483 nan 8.190 nan 0.000 0.455 297 N N -0.429 118.282 118.700 0.018 0.000 2.309 297 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 297 N C 0.898 176.430 175.510 0.037 0.000 1.018 297 N CA 0.522 53.585 53.050 0.022 0.000 0.876 297 N CB -0.511 37.984 38.487 0.014 0.000 0.972 297 N HN 0.449 nan 8.380 nan 0.000 0.434 298 D N 1.885 122.321 120.400 0.059 0.000 2.660 298 D HA -0.067 4.573 4.640 -0.000 0.000 0.253 298 D C -1.584 174.768 176.300 0.088 0.000 1.256 298 D CA -0.812 53.245 54.000 0.095 0.000 0.914 298 D CB 0.892 41.809 40.800 0.195 0.000 1.137 298 D HN 0.184 nan 8.370 nan 0.000 0.542 299 P HA 0.031 nan 4.420 nan 0.000 0.245 299 P C 0.666 177.926 177.300 -0.066 0.000 1.212 299 P CA 0.157 63.253 63.100 -0.006 0.000 0.774 299 P CB 0.326 32.017 31.700 -0.015 0.000 0.999 300 N N -1.071 117.543 118.700 -0.144 0.000 2.515 300 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 300 N C -0.160 174.975 175.510 -0.626 0.000 1.109 300 N CA 0.733 53.554 53.050 -0.381 0.000 0.903 300 N CB -0.047 38.139 38.487 -0.503 0.000 0.969 300 N HN 0.292 nan 8.380 nan 0.000 0.450 301 Y N 0.135 120.405 120.300 -0.050 0.000 2.468 301 Y HA 0.237 4.787 4.550 -0.000 0.000 0.342 301 Y C 1.095 176.982 175.900 -0.023 0.000 1.021 301 Y CA -1.137 56.941 58.100 -0.037 0.000 1.079 301 Y CB 1.341 39.779 38.460 -0.036 0.000 1.226 301 Y HN -0.232 nan 8.280 nan 0.000 0.460 302 D N 0.590 121.066 120.400 0.127 0.000 2.117 302 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 302 D C 0.195 176.535 176.300 0.067 0.000 0.982 302 D CA 1.546 55.584 54.000 0.062 0.000 0.828 302 D CB 0.160 40.981 40.800 0.034 0.000 0.967 302 D HN 0.434 nan 8.370 nan 0.000 0.464 303 S N -1.245 114.509 115.700 0.091 0.000 2.547 303 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 303 S C -1.131 173.494 174.600 0.042 0.000 1.150 303 S CA -0.975 57.258 58.200 0.055 0.000 0.850 303 S CB 2.286 65.503 63.200 0.028 0.000 1.118 303 S HN -0.172 nan 8.310 nan 0.000 0.461 304 V N 1.186 121.106 119.914 0.009 0.000 2.483 304 V HA 0.858 4.978 4.120 -0.000 0.000 0.297 304 V C 0.063 176.141 176.094 -0.027 0.000 1.027 304 V CA -0.440 61.838 62.300 -0.036 0.000 0.855 304 V CB 1.355 33.150 31.823 -0.048 0.000 0.995 304 V HN 1.253 nan 8.190 nan 0.000 0.424 305 K N 3.503 123.882 120.400 -0.035 0.000 2.347 305 K HA 0.861 5.181 4.320 -0.000 0.000 0.262 305 K C -0.449 176.133 176.600 -0.030 0.000 1.052 305 K CA 0.050 56.322 56.287 -0.025 0.000 0.946 305 K CB 1.152 33.640 32.500 -0.020 0.000 1.220 305 K HN 1.299 nan 8.250 nan 0.000 0.450 306 V N 2.089 121.988 119.914 -0.025 0.000 2.546 306 V HA 0.515 4.635 4.120 -0.000 0.000 0.284 306 V C 0.551 176.634 176.094 -0.018 0.000 1.050 306 V CA -0.705 61.581 62.300 -0.024 0.000 0.981 306 V CB 0.678 32.488 31.823 -0.021 0.000 0.990 306 V HN 0.918 nan 8.190 nan 0.000 0.474 307 E N 3.392 123.582 120.200 -0.017 0.000 2.376 307 E HA 0.500 4.849 4.350 -0.000 0.000 0.266 307 E C 0.087 176.681 176.600 -0.011 0.000 1.009 307 E CA 0.391 56.782 56.400 -0.014 0.000 0.902 307 E CB 0.552 30.244 29.700 -0.013 0.000 0.972 307 E HN 0.966 nan 8.360 nan 0.000 0.439 308 E N 2.713 122.907 120.200 -0.009 0.000 2.194 308 E HA 0.489 4.839 4.350 -0.000 0.000 0.284 308 E C -0.028 176.568 176.600 -0.007 0.000 1.035 308 E CA 0.079 56.474 56.400 -0.008 0.000 0.836 308 E CB 0.972 30.669 29.700 -0.007 0.000 1.070 308 E HN 0.828 nan 8.360 nan 0.000 0.401 309 T N -0.497 114.053 114.554 -0.006 0.000 2.921 309 T HA 0.596 4.946 4.350 -0.000 0.000 0.297 309 T C 0.733 175.430 174.700 -0.005 0.000 1.013 309 T CA 0.299 62.395 62.100 -0.006 0.000 0.990 309 T CB 1.017 69.882 68.868 -0.006 0.000 1.023 309 T HN 0.482 nan 8.240 nan 0.000 0.447 310 D N 1.077 121.474 120.400 -0.004 0.000 2.240 310 D HA 0.359 4.999 4.640 -0.000 0.000 0.206 310 D C 0.939 177.237 176.300 -0.003 0.000 0.963 310 D CA 0.927 54.925 54.000 -0.003 0.000 0.863 310 D CB -0.649 40.149 40.800 -0.003 0.000 0.973 310 D HN 1.043 nan 8.370 nan 0.000 0.501 311 D N 1.426 121.824 120.400 -0.003 0.000 2.363 311 D HA 0.344 4.984 4.640 -0.000 0.000 0.263 311 D C -1.274 175.024 176.300 -0.003 0.000 1.258 311 D CA -0.518 53.480 54.000 -0.003 0.000 0.907 311 D CB 0.220 41.018 40.800 -0.003 0.000 1.107 311 D HN 0.316 nan 8.370 nan 0.000 0.495 312 P HA 0.025 nan 4.420 nan 0.000 0.249 312 P C 1.337 178.635 177.300 -0.003 0.000 1.241 312 P CA 0.828 63.926 63.100 -0.003 0.000 0.781 312 P CB -0.311 31.387 31.700 -0.003 0.000 1.088 313 N N 1.377 120.075 118.700 -0.003 0.000 2.080 313 N HA -0.128 4.611 4.740 -0.000 0.000 0.189 313 N C 1.137 176.645 175.510 -0.003 0.000 1.036 313 N CA 0.847 53.896 53.050 -0.003 0.000 0.846 313 N CB -0.877 37.608 38.487 -0.003 0.000 1.015 313 N HN 0.209 nan 8.380 nan 0.000 0.423 314 K N 0.577 120.974 120.400 -0.004 0.000 2.472 314 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 314 K C 1.101 177.698 176.600 -0.004 0.000 1.028 314 K CA 0.606 56.890 56.287 -0.004 0.000 1.045 314 K CB 0.903 33.400 32.500 -0.005 0.000 0.902 314 K HN 0.576 nan 8.250 nan 0.000 0.478 315 K N 1.527 121.925 120.400 -0.004 0.000 2.353 315 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 315 K C 0.802 177.399 176.600 -0.005 0.000 1.031 315 K CA 0.844 57.128 56.287 -0.004 0.000 1.079 315 K CB 0.432 32.930 32.500 -0.004 0.000 0.857 315 K HN 0.803 nan 8.250 nan 0.000 0.535 316 T N -1.271 113.280 114.554 -0.006 0.000 2.908 316 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 316 T C -0.764 173.930 174.700 -0.009 0.000 1.034 316 T CA -0.921 61.174 62.100 -0.007 0.000 1.010 316 T CB 1.896 70.760 68.868 -0.007 0.000 1.068 316 T HN 0.098 nan 8.240 nan 0.000 0.481 317 R N 1.320 121.814 120.500 -0.011 0.000 2.621 317 R HA 0.488 4.827 4.340 -0.000 0.000 0.284 317 R C -0.784 175.506 176.300 -0.016 0.000 0.998 317 R CA -0.699 55.393 56.100 -0.013 0.000 0.895 317 R CB 1.969 32.260 30.300 -0.014 0.000 1.195 317 R HN 0.836 nan 8.270 nan 0.000 0.450 318 T N 1.705 116.250 114.554 -0.016 0.000 2.851 318 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 318 T C 0.178 174.863 174.700 -0.025 0.000 0.977 318 T CA -0.182 61.907 62.100 -0.018 0.000 1.126 318 T CB 0.851 69.710 68.868 -0.016 0.000 0.916 318 T HN 0.123 nan 8.240 nan 0.000 0.529 319 V N 2.594 122.489 119.914 -0.033 0.000 2.448 319 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 319 V C 0.217 176.278 176.094 -0.055 0.000 1.025 319 V CA -0.833 61.439 62.300 -0.048 0.000 0.859 319 V CB 1.473 33.260 31.823 -0.061 0.000 0.988 319 V HN 1.056 nan 8.190 nan 0.000 0.431 320 E N 3.025 123.192 120.200 -0.055 0.000 2.092 320 E HA 0.671 5.020 4.350 -0.000 0.000 0.271 320 E C -0.029 176.523 176.600 -0.079 0.000 0.919 320 E CA -0.530 55.840 56.400 -0.050 0.000 0.760 320 E CB 1.376 31.058 29.700 -0.031 0.000 1.106 320 E HN 0.910 nan 8.360 nan 0.000 0.408 321 K N 1.159 121.488 120.400 -0.118 0.000 2.292 321 K HA 0.703 5.023 4.320 -0.000 0.000 0.270 321 K C 0.208 176.827 176.600 0.032 0.000 1.062 321 K CA -0.146 55.990 56.287 -0.252 0.000 0.916 321 K CB 0.266 32.248 32.500 -0.862 0.000 1.166 321 K HN 1.006 nan 8.250 nan 0.000 0.458 322 K N 0.702 121.151 120.400 0.082 0.000 2.183 322 K HA 0.817 5.137 4.320 -0.000 0.000 0.274 322 K C -0.615 176.124 176.600 0.231 0.000 1.009 322 K CA -0.357 56.011 56.287 0.136 0.000 0.888 322 K CB 1.579 34.110 32.500 0.052 0.000 1.078 322 K HN 1.139 nan 8.250 nan 0.000 0.459 323 V N 1.883 121.937 119.914 0.233 0.000 3.147 323 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 323 V C -1.565 174.545 176.094 0.028 0.000 1.302 323 V CA -1.006 61.393 62.300 0.164 0.000 1.015 323 V CB 2.431 34.379 31.823 0.207 0.000 1.086 323 V HN 0.916 nan 8.190 nan 0.000 0.437 324 K N 3.117 123.474 120.400 -0.072 0.000 2.213 324 K HA 0.706 5.026 4.320 -0.000 0.000 0.270 324 K C -0.957 175.496 176.600 -0.245 0.000 1.002 324 K CA -0.584 55.582 56.287 -0.202 0.000 0.868 324 K CB 1.870 34.231 32.500 -0.232 0.000 1.093 324 K HN 0.468 nan 8.250 nan 0.000 0.454 325 K N 1.441 121.661 120.400 -0.300 0.000 2.400 325 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 325 K C -1.363 175.112 176.600 -0.208 0.000 0.995 325 K CA -1.038 55.128 56.287 -0.202 0.000 0.840 325 K CB 1.208 33.685 32.500 -0.038 0.000 1.293 325 K HN 0.485 nan 8.250 nan 0.000 0.445 326 W N 0.755 122.088 121.300 0.055 0.000 2.322 326 W HA 0.450 5.110 4.660 -0.000 0.000 0.307 326 W C 0.791 177.452 176.519 0.237 0.000 1.220 326 W CA 0.001 57.429 57.345 0.139 0.000 1.210 326 W CB 1.276 30.757 29.460 0.035 0.000 1.223 326 W HN 0.452 nan 8.180 nan 0.000 0.511 327 T N 4.654 119.533 114.554 0.542 0.000 2.807 327 T HA 0.374 4.724 4.350 -0.000 0.000 0.279 327 T C -1.039 173.865 174.700 0.340 0.000 0.993 327 T CA -0.861 61.481 62.100 0.404 0.000 0.970 327 T CB 0.443 69.506 68.868 0.324 0.000 0.950 327 T HN 0.262 nan 8.240 nan 0.000 0.441 328 L N 6.437 127.778 121.223 0.197 0.000 2.418 328 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 328 L C 0.920 177.729 176.870 -0.103 0.000 1.135 328 L CA 0.330 55.069 54.840 -0.169 0.000 0.870 328 L CB 0.406 42.349 42.059 -0.192 0.000 1.154 328 L HN 0.710 nan 8.230 nan 0.000 0.462 329 M N 3.562 123.078 119.600 -0.139 0.000 2.441 329 M HA 0.182 4.662 4.480 -0.000 0.000 0.244 329 M C -0.059 176.189 176.300 -0.087 0.000 1.122 329 M CA 0.264 55.514 55.300 -0.084 0.000 1.041 329 M CB -1.265 31.303 32.600 -0.054 0.000 1.438 329 M HN 0.819 nan 8.290 nan 0.000 0.484 330 N N 0.000 118.633 118.700 -0.112 0.000 1.763 330 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 330 N CA 0.000 53.000 53.050 -0.084 0.000 0.885 330 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 330 N HN 0.000 nan 8.380 nan 0.000 0.667