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 2xlq_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMPALPID QEFDCERFRA DIRATAAAIG APIAHRLTDT VLEAFRDNFA DATA SEQUENCE QGATLWKTTS QPGDQLSYRF FSRLKMDTVS RAIDAGLLDA AHPTLAVVDA DATA SEQUENCE WSSLYGGAPV QSGDFDAGRG MAKTWLYFGG LRPAEDILTV PALPASVQAR DATA SEQUENCE LKDFLALGLA HVRFAAVDWR HHSANVYFRG KGPLDTVQFA RIHALSGSTP DATA SEQUENCE PAAHVVEEVL AYMPEDYCVA ITLDLHSGDI ERVCFYALKV PKNALPRIPT DATA SEQUENCE RIARFLEVAP SHDVEECNVI GWSFGRSGDY VKAERSYTGN MAEILAGWNC DATA SEQUENCE FFHGEEGRDH DLRALH 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.867 174.900 -0.056 0.000 0.946 -2 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 -1 S N -0.503 115.136 115.700 -0.102 0.000 2.419 -1 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 -1 S C 1.081 175.465 174.600 -0.360 0.000 1.016 -1 S CA 1.076 59.149 58.200 -0.213 0.000 0.974 -1 S CB -0.191 62.858 63.200 -0.252 0.000 0.786 -1 S HN 0.561 nan 8.310 nan 0.000 0.492 0 H N -0.611 118.453 119.070 -0.010 0.000 2.575 0 H HA 0.311 4.866 4.556 -0.000 0.000 0.256 0 H C -0.269 175.052 175.328 -0.012 0.000 1.162 0 H CA -0.401 55.640 56.048 -0.010 0.000 0.969 0 H CB -0.148 29.608 29.762 -0.010 0.000 1.796 0 H HN 0.264 nan 8.280 nan 0.000 0.607 1 M N 2.967 122.607 119.600 0.067 0.000 2.261 1 M HA 0.040 4.519 4.480 -0.000 0.000 0.350 1 M C -1.749 174.572 176.300 0.036 0.000 1.343 1 M CA -0.889 54.434 55.300 0.037 0.000 1.003 1 M CB -0.098 32.509 32.600 0.011 0.000 1.848 1 M HN 0.107 nan 8.290 nan 0.000 0.456 2 P HA 0.297 nan 4.420 nan 0.000 0.271 2 P C -0.982 176.319 177.300 0.001 0.000 1.218 2 P CA -0.459 62.646 63.100 0.009 0.000 0.780 2 P CB 0.403 32.101 31.700 -0.003 0.000 0.901 3 A N 3.525 126.343 122.820 -0.002 0.000 2.401 3 A HA 0.324 4.644 4.320 -0.000 0.000 0.259 3 A C 0.503 178.077 177.584 -0.018 0.000 1.103 3 A CA -0.633 51.400 52.037 -0.006 0.000 0.789 3 A CB -0.330 18.667 19.000 -0.006 0.000 1.035 3 A HN 0.576 nan 8.150 nan 0.000 0.491 4 L N 4.286 125.500 121.223 -0.016 0.000 2.499 4 L HA 0.192 4.531 4.340 -0.000 0.000 0.273 4 L C -1.435 175.410 176.870 -0.042 0.000 1.195 4 L CA -1.257 53.567 54.840 -0.027 0.000 0.882 4 L CB -0.013 42.042 42.059 -0.007 0.000 1.133 4 L HN 0.587 nan 8.230 nan 0.000 0.483 5 P HA 0.050 nan 4.420 nan 0.000 0.271 5 P C 0.310 177.533 177.300 -0.128 0.000 1.233 5 P CA -0.095 62.944 63.100 -0.102 0.000 0.789 5 P CB 0.820 32.439 31.700 -0.136 0.000 0.951 6 I N -3.208 117.291 120.570 -0.120 0.000 4.154 6 I HA 0.194 4.363 4.170 -0.000 0.000 0.334 6 I C 0.631 176.653 176.117 -0.158 0.000 1.371 6 I CA -0.440 60.798 61.300 -0.104 0.000 1.110 6 I CB -0.076 37.917 38.000 -0.012 0.000 1.085 6 I HN 0.129 nan 8.210 nan 0.000 0.398 7 D N 2.058 122.343 120.400 -0.191 0.000 2.440 7 D HA -0.060 4.580 4.640 -0.000 0.000 0.269 7 D C 0.840 176.978 176.300 -0.270 0.000 1.249 7 D CA -0.038 53.864 54.000 -0.165 0.000 1.055 7 D CB 0.692 41.423 40.800 -0.115 0.000 1.104 7 D HN 0.520 nan 8.370 nan 0.000 0.561 8 Q N -1.187 118.517 119.800 -0.160 0.000 2.408 8 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 8 Q C 0.420 176.326 176.000 -0.157 0.000 0.919 8 Q CA 0.017 55.746 55.803 -0.124 0.000 0.932 8 Q CB 0.318 29.028 28.738 -0.047 0.000 1.058 8 Q HN 0.541 nan 8.270 nan 0.000 0.517 9 E N 0.859 120.965 120.200 -0.157 0.000 2.343 9 E HA 0.087 4.437 4.350 -0.000 0.000 0.269 9 E C -1.172 175.347 176.600 -0.136 0.000 1.047 9 E CA -0.803 55.535 56.400 -0.103 0.000 0.874 9 E CB 0.589 30.246 29.700 -0.072 0.000 1.033 9 E HN 0.237 nan 8.360 nan 0.000 0.409 10 F N 3.311 123.145 119.950 -0.194 0.000 2.578 10 F HA 0.039 4.566 4.527 -0.000 0.000 0.376 10 F C -0.182 175.539 175.800 -0.132 0.000 1.085 10 F CA 0.449 58.323 58.000 -0.209 0.000 1.260 10 F CB 0.524 39.428 39.000 -0.161 0.000 1.095 10 F HN 0.357 nan 8.300 nan 0.000 0.573 11 D N 5.171 125.019 120.400 -0.921 0.000 2.696 11 D HA 0.177 4.817 4.640 -0.000 0.000 0.251 11 D C 0.224 175.988 176.300 -0.894 0.000 1.188 11 D CA -0.589 53.010 54.000 -0.668 0.000 0.876 11 D CB 1.432 42.030 40.800 -0.338 0.000 1.334 11 D HN 0.725 nan 8.370 nan 0.000 0.540 12 C N 3.510 122.452 119.300 -0.596 0.000 2.446 12 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 12 C C 2.212 177.152 174.990 -0.083 0.000 1.275 12 C CA 0.827 59.696 59.018 -0.249 0.000 1.727 12 C CB -0.817 26.981 27.740 0.097 0.000 2.010 12 C HN 0.830 nan 8.230 nan 0.000 0.486 13 E N 0.021 120.172 120.200 -0.081 0.000 2.110 13 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 13 E C 2.456 179.039 176.600 -0.029 0.000 0.988 13 E CA 1.013 57.388 56.400 -0.042 0.000 0.804 13 E CB -0.291 29.387 29.700 -0.037 0.000 0.745 13 E HN 0.618 nan 8.360 nan 0.000 0.458 14 R N -0.494 119.978 120.500 -0.045 0.000 2.092 14 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 14 R C 2.240 178.633 176.300 0.155 0.000 1.119 14 R CA 1.062 57.179 56.100 0.028 0.000 0.970 14 R CB -0.316 29.980 30.300 -0.007 0.000 0.864 14 R HN 0.177 nan 8.270 nan 0.000 0.440 15 F N 1.847 121.751 119.950 -0.077 0.000 2.095 15 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 15 F C 2.406 178.146 175.800 -0.101 0.000 1.104 15 F CA 1.625 59.593 58.000 -0.055 0.000 1.232 15 F CB -0.545 38.376 39.000 -0.132 0.000 0.987 15 F HN -0.060 nan 8.300 nan 0.000 0.475 16 R N 0.033 120.466 120.500 -0.111 0.000 2.091 16 R HA -0.180 4.159 4.340 -0.000 0.000 0.238 16 R C 2.324 178.545 176.300 -0.132 0.000 1.136 16 R CA 1.475 57.450 56.100 -0.209 0.000 0.959 16 R CB -0.596 29.639 30.300 -0.108 0.000 0.856 16 R HN 0.349 nan 8.270 nan 0.000 0.437 17 A N 0.800 123.594 122.820 -0.044 0.000 1.898 17 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 17 A C 1.641 179.215 177.584 -0.018 0.000 1.181 17 A CA 1.719 53.746 52.037 -0.017 0.000 0.620 17 A CB -0.346 18.661 19.000 0.012 0.000 0.819 17 A HN 0.332 nan 8.150 nan 0.000 0.442 18 D N -0.136 120.285 120.400 0.034 0.000 2.183 18 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 18 D C 1.863 178.117 176.300 -0.077 0.000 0.969 18 D CA 0.814 54.842 54.000 0.048 0.000 0.842 18 D CB -0.236 40.727 40.800 0.271 0.000 0.957 18 D HN 0.510 nan 8.370 nan 0.000 0.484 19 I N 0.895 121.410 120.570 -0.092 0.000 2.179 19 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 19 I C 2.516 178.523 176.117 -0.183 0.000 1.088 19 I CA 1.088 62.273 61.300 -0.191 0.000 1.357 19 I CB -0.074 37.628 38.000 -0.497 0.000 1.051 19 I HN -0.097 nan 8.210 nan 0.000 0.409 20 R N 0.695 121.103 120.500 -0.154 0.000 2.073 20 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 20 R C 2.455 178.698 176.300 -0.095 0.000 1.134 20 R CA 1.555 57.593 56.100 -0.104 0.000 0.952 20 R CB -0.568 29.711 30.300 -0.035 0.000 0.850 20 R HN 0.368 nan 8.270 nan 0.000 0.433 21 A N 0.567 123.328 122.820 -0.098 0.000 1.902 21 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 21 A C 2.187 179.684 177.584 -0.145 0.000 1.181 21 A CA 1.923 53.901 52.037 -0.098 0.000 0.623 21 A CB -0.759 18.192 19.000 -0.081 0.000 0.818 21 A HN 0.306 nan 8.150 nan 0.000 0.443 22 T N 0.352 114.764 114.554 -0.236 0.000 2.777 22 T HA 0.056 4.405 4.350 -0.000 0.000 0.266 22 T C 2.262 176.852 174.700 -0.182 0.000 1.040 22 T CA 1.413 63.329 62.100 -0.306 0.000 1.141 22 T CB -0.541 67.936 68.868 -0.651 0.000 0.868 22 T HN 0.588 nan 8.240 nan 0.000 0.444 23 A N 1.942 124.674 122.820 -0.146 0.000 1.873 23 A HA -0.012 4.307 4.320 -0.000 0.000 0.218 23 A C 2.699 180.242 177.584 -0.068 0.000 1.193 23 A CA 2.224 54.212 52.037 -0.081 0.000 0.629 23 A CB -1.363 17.593 19.000 -0.074 0.000 0.826 23 A HN 0.529 nan 8.150 nan 0.000 0.447 24 A N -0.350 122.428 122.820 -0.071 0.000 1.883 24 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 24 A C 2.549 180.103 177.584 -0.050 0.000 1.186 24 A CA 2.502 54.509 52.037 -0.050 0.000 0.624 24 A CB -1.155 17.820 19.000 -0.041 0.000 0.822 24 A HN 1.226 nan 8.150 nan 0.000 0.444 25 A N 0.413 123.192 122.820 -0.068 0.000 1.908 25 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 25 A C 2.013 179.571 177.584 -0.044 0.000 1.181 25 A CA 1.633 53.632 52.037 -0.063 0.000 0.627 25 A CB -0.725 18.220 19.000 -0.093 0.000 0.818 25 A HN 1.107 nan 8.150 nan 0.000 0.445 26 I N -4.545 116.002 120.570 -0.038 0.000 3.875 26 I HA 0.480 4.650 4.170 -0.000 0.000 0.329 26 I C 1.032 177.134 176.117 -0.024 0.000 1.295 26 I CA 0.531 61.822 61.300 -0.016 0.000 1.129 26 I CB -0.230 37.779 38.000 0.016 0.000 1.008 26 I HN 0.386 nan 8.210 nan 0.000 0.413 27 G N 1.779 110.562 108.800 -0.028 0.000 2.212 27 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.255 27 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.255 27 G C 0.119 175.003 174.900 -0.027 0.000 1.062 27 G CA 0.074 45.159 45.100 -0.025 0.000 0.815 27 G HN 0.953 nan 8.290 nan 0.000 0.497 28 A N -0.310 122.492 122.820 -0.030 0.000 2.311 28 A HA 0.969 5.289 4.320 -0.000 0.000 0.334 28 A C -1.918 175.650 177.584 -0.027 0.000 1.139 28 A CA -1.539 50.481 52.037 -0.028 0.000 0.830 28 A CB 1.246 20.232 19.000 -0.024 0.000 1.234 28 A HN 0.169 nan 8.150 nan 0.000 0.483 29 P HA 0.503 nan 4.420 nan 0.000 0.274 29 P C -0.961 176.314 177.300 -0.043 0.000 1.237 29 P CA -0.048 63.038 63.100 -0.024 0.000 0.793 29 P CB 0.650 32.344 31.700 -0.010 0.000 0.977 30 I N 0.590 121.112 120.570 -0.080 0.000 2.647 30 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 30 I C -1.393 174.612 176.117 -0.186 0.000 1.078 30 I CA -0.960 60.239 61.300 -0.169 0.000 1.048 30 I CB 1.869 39.690 38.000 -0.298 0.000 1.239 30 I HN 0.362 nan 8.210 nan 0.000 0.421 31 A N 5.163 127.882 122.820 -0.168 0.000 2.431 31 A HA 0.462 4.781 4.320 -0.000 0.000 0.318 31 A C -0.205 177.315 177.584 -0.105 0.000 1.330 31 A CA -0.327 51.658 52.037 -0.086 0.000 0.804 31 A CB -0.214 18.789 19.000 0.005 0.000 1.135 31 A HN 0.954 nan 8.150 nan 0.000 0.483 32 H N 0.997 120.072 119.070 0.009 0.000 2.326 32 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 32 H C 2.238 177.566 175.328 0.000 0.000 1.081 32 H CA 2.399 58.443 56.048 -0.007 0.000 1.334 32 H CB 0.211 29.965 29.762 -0.013 0.000 1.385 32 H HN 0.688 nan 8.280 nan 0.000 0.504 33 R N 0.261 120.841 120.500 0.134 0.000 2.075 33 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 33 R C 1.877 178.218 176.300 0.068 0.000 1.126 33 R CA 0.928 57.078 56.100 0.084 0.000 0.963 33 R CB -0.221 30.120 30.300 0.069 0.000 0.858 33 R HN 0.205 nan 8.270 nan 0.000 0.435 34 L N 0.639 121.904 121.223 0.069 0.000 2.093 34 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 34 L C 1.923 178.850 176.870 0.095 0.000 1.085 34 L CA 1.945 56.835 54.840 0.084 0.000 0.755 34 L CB -0.709 41.404 42.059 0.090 0.000 0.904 34 L HN 0.172 nan 8.230 nan 0.000 0.435 35 T N -0.732 113.863 114.554 0.068 0.000 2.777 35 T HA -0.142 4.207 4.350 -0.000 0.000 0.266 35 T C 1.433 176.140 174.700 0.011 0.000 1.040 35 T CA 1.418 63.544 62.100 0.043 0.000 1.141 35 T CB -0.263 68.569 68.868 -0.060 0.000 0.868 35 T HN 0.322 nan 8.240 nan 0.000 0.444 36 D N 1.046 121.457 120.400 0.018 0.000 2.149 36 D HA -0.067 4.572 4.640 -0.000 0.000 0.198 36 D C 2.294 178.617 176.300 0.039 0.000 0.990 36 D CA 1.203 55.214 54.000 0.019 0.000 0.839 36 D CB -0.563 40.253 40.800 0.027 0.000 0.948 36 D HN 0.370 nan 8.370 nan 0.000 0.460 37 T N 0.243 114.829 114.554 0.053 0.000 2.777 37 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 37 T C 2.294 177.040 174.700 0.077 0.000 1.040 37 T CA 0.655 62.787 62.100 0.054 0.000 1.141 37 T CB -0.330 68.573 68.868 0.059 0.000 0.868 37 T HN -0.015 nan 8.240 nan 0.000 0.444 38 V N 1.472 121.459 119.914 0.121 0.000 2.261 38 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 38 V C 2.484 178.720 176.094 0.237 0.000 1.047 38 V CA 1.331 63.737 62.300 0.177 0.000 1.015 38 V CB -0.743 31.123 31.823 0.072 0.000 0.642 38 V HN 0.290 nan 8.190 nan 0.000 0.446 39 L N 0.048 121.367 121.223 0.160 0.000 2.042 39 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 39 L C 2.503 179.487 176.870 0.190 0.000 1.076 39 L CA 2.112 57.066 54.840 0.190 0.000 0.749 39 L CB -0.983 41.106 42.059 0.049 0.000 0.893 39 L HN 0.487 nan 8.230 nan 0.000 0.432 40 E N -0.609 119.649 120.200 0.097 0.000 2.051 40 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 40 E C 2.174 178.770 176.600 -0.006 0.000 0.991 40 E CA 1.169 57.599 56.400 0.050 0.000 0.799 40 E CB -0.009 29.703 29.700 0.020 0.000 0.748 40 E HN 0.444 nan 8.360 nan 0.000 0.449 41 A N -0.029 122.739 122.820 -0.086 0.000 1.930 41 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 41 A C 1.307 178.605 177.584 -0.476 0.000 1.175 41 A CA 1.003 52.830 52.037 -0.349 0.000 0.627 41 A CB -0.282 18.382 19.000 -0.559 0.000 0.815 41 A HN 0.341 nan 8.150 nan 0.000 0.443 42 F N -1.245 118.758 119.950 0.087 0.000 2.698 42 F HA 0.336 4.863 4.527 -0.000 0.000 0.304 42 F C 1.556 177.365 175.800 0.015 0.000 1.108 42 F CA -0.581 57.393 58.000 -0.043 0.000 1.263 42 F CB -0.094 38.850 39.000 -0.093 0.000 1.013 42 F HN 0.156 nan 8.300 nan 0.000 0.532 43 R N 1.027 121.684 120.500 0.263 0.000 2.136 43 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 43 R C 1.481 177.832 176.300 0.085 0.000 1.131 43 R CA 2.628 58.888 56.100 0.267 0.000 0.937 43 R CB -0.263 30.151 30.300 0.192 0.000 0.863 43 R HN 0.108 nan 8.270 nan 0.000 0.435 44 D N -0.296 120.102 120.400 -0.003 0.000 2.149 44 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 44 D C 1.566 177.739 176.300 -0.212 0.000 0.990 44 D CA 1.562 55.518 54.000 -0.073 0.000 0.839 44 D CB -0.471 40.296 40.800 -0.054 0.000 0.948 44 D HN 0.419 nan 8.370 nan 0.000 0.460 45 N N -0.072 118.404 118.700 -0.373 0.000 2.084 45 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 45 N C 1.609 176.668 175.510 -0.751 0.000 1.030 45 N CA 0.778 53.370 53.050 -0.763 0.000 0.849 45 N CB -0.452 37.041 38.487 -1.658 0.000 1.012 45 N HN 0.121 nan 8.380 nan 0.000 0.423 46 F N 1.131 120.716 119.950 -0.609 0.000 2.134 46 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 46 F C 2.449 177.657 175.800 -0.987 0.000 1.097 46 F CA 1.030 58.594 58.000 -0.726 0.000 1.264 46 F CB -0.875 37.598 39.000 -0.879 0.000 1.001 46 F HN 0.043 nan 8.300 nan 0.000 0.479 47 A N -0.631 121.789 122.820 -0.667 0.000 1.908 47 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 47 A C 2.077 179.553 177.584 -0.180 0.000 1.181 47 A CA 1.962 53.786 52.037 -0.355 0.000 0.627 47 A CB -0.700 18.279 19.000 -0.035 0.000 0.818 47 A HN 0.503 nan 8.150 nan 0.000 0.445 48 Q N -1.137 118.556 119.800 -0.177 0.000 2.391 48 Q HA 0.197 4.537 4.340 -0.000 0.000 0.211 48 Q C 1.270 177.215 176.000 -0.091 0.000 0.908 48 Q CA 0.237 55.978 55.803 -0.103 0.000 0.920 48 Q CB 0.295 28.983 28.738 -0.084 0.000 1.056 48 Q HN 0.626 nan 8.270 nan 0.000 0.523 49 G N 0.312 109.041 108.800 -0.119 0.000 2.606 49 G HA2 0.573 4.532 3.960 -0.000 0.000 0.262 49 G HA3 0.573 4.532 3.960 -0.000 0.000 0.262 49 G C -1.077 173.797 174.900 -0.043 0.000 1.394 49 G CA -0.351 44.726 45.100 -0.040 0.000 1.044 49 G HN 0.201 nan 8.290 nan 0.000 0.553 50 A N -0.227 122.595 122.820 0.004 0.000 2.269 50 A HA 0.633 4.953 4.320 -0.000 0.000 0.302 50 A C 0.267 177.843 177.584 -0.013 0.000 1.266 50 A CA -0.245 51.782 52.037 -0.016 0.000 0.894 50 A CB 0.195 19.194 19.000 -0.003 0.000 1.147 50 A HN 0.472 nan 8.150 nan 0.000 0.537 51 T N 3.224 117.759 114.554 -0.031 0.000 2.845 51 T HA 0.592 4.941 4.350 -0.000 0.000 0.288 51 T C -0.158 174.496 174.700 -0.077 0.000 0.980 51 T CA 0.050 62.147 62.100 -0.004 0.000 1.071 51 T CB 0.351 69.179 68.868 -0.068 0.000 0.941 51 T HN 0.868 nan 8.240 nan 0.000 0.487 52 L N -0.444 120.670 121.223 -0.182 0.000 2.720 52 L HA 0.848 5.187 4.340 -0.000 0.000 0.261 52 L C -1.948 174.775 176.870 -0.244 0.000 1.046 52 L CA -1.386 53.305 54.840 -0.249 0.000 0.886 52 L CB 1.372 43.345 42.059 -0.143 0.000 1.493 52 L HN 0.611 nan 8.230 nan 0.000 0.407 53 W N 0.314 121.716 121.300 0.171 0.000 2.578 53 W HA 0.823 5.483 4.660 -0.001 0.000 0.346 53 W C -0.601 176.104 176.519 0.310 0.000 1.075 53 W CA -0.448 57.058 57.345 0.268 0.000 1.233 53 W CB 1.756 31.395 29.460 0.299 0.000 1.358 53 W HN 0.507 nan 8.180 nan 0.000 0.574 54 K N 0.551 121.252 120.400 0.502 0.000 2.532 54 K HA 0.855 5.175 4.320 -0.000 0.000 0.265 54 K C -1.202 175.253 176.600 -0.243 0.000 0.948 54 K CA -0.871 55.495 56.287 0.131 0.000 0.842 54 K CB 2.297 34.827 32.500 0.048 0.000 1.392 54 K HN 0.397 nan 8.250 nan 0.000 0.436 55 T N -0.130 114.052 114.554 -0.619 0.000 2.711 55 T HA 0.513 4.863 4.350 -0.000 0.000 0.302 55 T C -1.424 173.034 174.700 -0.403 0.000 1.373 55 T CA -0.225 61.557 62.100 -0.529 0.000 1.000 55 T CB 1.792 70.245 68.868 -0.692 0.000 1.483 55 T HN 0.896 nan 8.240 nan 0.000 0.499 56 T N -1.289 113.075 114.554 -0.317 0.000 2.888 56 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 56 T C 1.161 175.727 174.700 -0.225 0.000 1.063 56 T CA 0.190 62.137 62.100 -0.255 0.000 1.010 56 T CB 1.208 69.840 68.868 -0.392 0.000 1.214 56 T HN 0.686 nan 8.240 nan 0.000 0.533 57 S N -0.852 114.760 115.700 -0.146 0.000 2.603 57 S HA 0.081 4.550 4.470 -0.000 0.000 0.220 57 S C 0.589 175.127 174.600 -0.103 0.000 0.967 57 S CA -0.365 57.777 58.200 -0.098 0.000 0.920 57 S CB -0.685 62.491 63.200 -0.041 0.000 0.773 57 S HN 0.736 nan 8.310 nan 0.000 0.529 58 Q N 2.741 122.430 119.800 -0.185 0.000 2.274 58 Q HA 0.189 4.529 4.340 -0.000 0.000 0.280 58 Q C -2.551 173.378 176.000 -0.118 0.000 1.047 58 Q CA -1.576 54.126 55.803 -0.168 0.000 0.907 58 Q CB -0.096 28.470 28.738 -0.286 0.000 1.171 58 Q HN 0.234 nan 8.270 nan 0.000 0.381 59 P HA -0.073 nan 4.420 nan 0.000 0.263 59 P C 0.525 177.791 177.300 -0.056 0.000 1.195 59 P CA 0.988 64.056 63.100 -0.053 0.000 0.762 59 P CB 0.441 32.122 31.700 -0.031 0.000 0.799 60 G N 2.060 110.828 108.800 -0.053 0.000 2.184 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 60 G C 0.317 175.182 174.900 -0.059 0.000 0.975 60 G CA 0.091 45.163 45.100 -0.046 0.000 0.642 60 G HN 0.601 nan 8.290 nan 0.000 0.536 61 D N 0.700 121.047 120.400 -0.089 0.000 2.419 61 D HA 0.319 4.959 4.640 -0.000 0.000 0.236 61 D C 1.102 177.353 176.300 -0.081 0.000 1.165 61 D CA -0.018 53.919 54.000 -0.105 0.000 0.882 61 D CB 0.456 41.152 40.800 -0.174 0.000 1.201 61 D HN 0.239 nan 8.370 nan 0.000 0.443 62 Q N 0.773 120.538 119.800 -0.059 0.000 2.369 62 Q HA 0.053 4.392 4.340 -0.000 0.000 0.295 62 Q C -0.317 175.669 176.000 -0.023 0.000 1.075 62 Q CA 0.023 55.813 55.803 -0.022 0.000 0.941 62 Q CB 0.436 29.175 28.738 0.002 0.000 1.260 62 Q HN 0.415 nan 8.270 nan 0.000 0.417 63 L N 1.616 122.857 121.223 0.030 0.000 2.260 63 L HA 0.232 4.572 4.340 -0.000 0.000 0.289 63 L C -0.616 176.372 176.870 0.198 0.000 1.057 63 L CA 0.379 55.273 54.840 0.090 0.000 0.811 63 L CB 0.956 43.071 42.059 0.095 0.000 1.184 63 L HN 0.414 nan 8.230 nan 0.000 0.429 64 S N 4.098 119.921 115.700 0.204 0.000 2.651 64 S HA 0.725 5.195 4.470 -0.000 0.000 0.291 64 S C -1.132 173.726 174.600 0.431 0.000 1.141 64 S CA -0.338 57.989 58.200 0.213 0.000 1.027 64 S CB 1.252 64.488 63.200 0.060 0.000 1.043 64 S HN 0.590 nan 8.310 nan 0.000 0.530 65 Y N -0.603 119.871 120.300 0.291 0.000 2.524 65 Y HA 0.819 5.368 4.550 -0.000 0.000 0.347 65 Y C -0.616 175.485 175.900 0.334 0.000 1.005 65 Y CA -1.280 56.989 58.100 0.282 0.000 1.025 65 Y CB 1.232 39.837 38.460 0.242 0.000 1.275 65 Y HN 0.708 nan 8.280 nan 0.000 0.460 66 R N 3.335 124.008 120.500 0.288 0.000 2.651 66 R HA 0.626 4.966 4.340 -0.000 0.000 0.278 66 R C -2.130 174.231 176.300 0.101 0.000 1.010 66 R CA -0.879 55.230 56.100 0.016 0.000 0.896 66 R CB 1.766 31.826 30.300 -0.400 0.000 1.211 66 R HN 0.831 nan 8.270 nan 0.000 0.456 67 F N 1.842 121.734 119.950 -0.097 0.000 2.427 67 F HA 0.587 5.113 4.527 -0.000 0.000 0.346 67 F C -1.467 174.233 175.800 -0.167 0.000 1.120 67 F CA -1.187 56.682 58.000 -0.219 0.000 1.033 67 F CB 0.813 39.526 39.000 -0.479 0.000 1.126 67 F HN 0.156 nan 8.300 nan 0.000 0.462 68 F N 2.307 122.240 119.950 -0.028 0.000 2.411 68 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 68 F C 0.514 176.377 175.800 0.104 0.000 1.117 68 F CA -0.993 56.978 58.000 -0.048 0.000 1.139 68 F CB 1.252 40.118 39.000 -0.223 0.000 1.120 68 F HN 0.540 nan 8.300 nan 0.000 0.493 69 S N 4.774 120.738 115.700 0.440 0.000 2.548 69 S HA 0.307 4.777 4.470 -0.000 0.000 0.277 69 S C 1.295 176.018 174.600 0.206 0.000 1.315 69 S CA -0.535 57.870 58.200 0.342 0.000 1.050 69 S CB 1.102 64.527 63.200 0.374 0.000 0.918 69 S HN 0.594 nan 8.310 nan 0.000 0.497 70 R N 0.654 121.218 120.500 0.106 0.000 2.225 70 R HA 0.193 4.533 4.340 -0.000 0.000 0.194 70 R C -0.013 176.329 176.300 0.070 0.000 0.957 70 R CA -0.111 56.033 56.100 0.072 0.000 1.042 70 R CB 0.033 30.344 30.300 0.018 0.000 1.004 70 R HN 0.417 nan 8.270 nan 0.000 0.509 71 L N 2.577 123.826 121.223 0.045 0.000 2.278 71 L HA 0.184 4.524 4.340 -0.000 0.000 0.287 71 L C -0.245 176.674 176.870 0.081 0.000 1.072 71 L CA 0.076 54.937 54.840 0.035 0.000 0.819 71 L CB 0.734 42.781 42.059 -0.021 0.000 1.176 71 L HN -0.191 nan 8.230 nan 0.000 0.435 72 K N 7.711 128.164 120.400 0.090 0.000 2.253 72 K HA 0.630 4.949 4.320 -0.000 0.000 0.277 72 K C -0.885 175.773 176.600 0.096 0.000 1.053 72 K CA -0.449 55.905 56.287 0.111 0.000 0.892 72 K CB 0.519 33.083 32.500 0.108 0.000 1.102 72 K HN 0.881 nan 8.250 nan 0.000 0.469 73 M N 1.035 120.705 119.600 0.117 0.000 2.880 73 M HA 0.294 4.774 4.480 -0.000 0.000 0.269 73 M C -1.372 175.009 176.300 0.135 0.000 1.248 73 M CA -1.042 54.322 55.300 0.108 0.000 0.821 73 M CB 1.185 33.844 32.600 0.099 0.000 1.650 73 M HN 0.221 nan 8.290 nan 0.000 0.479 74 D N 1.921 122.395 120.400 0.123 0.000 2.470 74 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 74 D C 1.071 177.485 176.300 0.189 0.000 1.196 74 D CA 0.477 54.557 54.000 0.133 0.000 0.979 74 D CB 0.918 41.777 40.800 0.097 0.000 1.059 74 D HN 0.761 nan 8.370 nan 0.000 0.515 75 T N -0.459 114.244 114.554 0.248 0.000 2.915 75 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 75 T C 1.915 176.815 174.700 0.333 0.000 1.071 75 T CA 0.721 63.055 62.100 0.391 0.000 1.132 75 T CB -0.103 68.981 68.868 0.360 0.000 0.878 75 T HN 0.140 nan 8.240 nan 0.000 0.479 76 V N 1.330 121.363 119.914 0.198 0.000 2.323 76 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 76 V C 3.038 179.172 176.094 0.066 0.000 1.041 76 V CA 1.853 64.217 62.300 0.106 0.000 1.025 76 V CB -1.078 30.808 31.823 0.106 0.000 0.656 76 V HN 0.568 nan 8.190 nan 0.000 0.451 77 S N -0.268 115.479 115.700 0.079 0.000 2.370 77 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 77 S C 2.191 176.819 174.600 0.046 0.000 1.033 77 S CA 2.182 60.411 58.200 0.048 0.000 1.011 77 S CB -0.290 62.940 63.200 0.050 0.000 0.852 77 S HN 0.520 nan 8.310 nan 0.000 0.457 78 R N 1.408 121.962 120.500 0.090 0.000 2.081 78 R HA 0.129 4.469 4.340 -0.000 0.000 0.235 78 R C 2.222 178.529 176.300 0.010 0.000 1.131 78 R CA 1.843 57.958 56.100 0.025 0.000 0.960 78 R CB -1.163 29.159 30.300 0.037 0.000 0.856 78 R HN 0.352 nan 8.270 nan 0.000 0.436 79 A N 0.507 123.447 122.820 0.200 0.000 1.908 79 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 79 A C 2.303 179.905 177.584 0.030 0.000 1.181 79 A CA 1.793 53.953 52.037 0.205 0.000 0.627 79 A CB -0.624 18.508 19.000 0.220 0.000 0.818 79 A HN 0.393 nan 8.150 nan 0.000 0.445 80 I N -0.269 120.291 120.570 -0.016 0.000 2.202 80 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 80 I C 1.858 177.960 176.117 -0.024 0.000 1.091 80 I CA 1.346 62.622 61.300 -0.041 0.000 1.368 80 I CB -0.541 37.429 38.000 -0.050 0.000 1.058 80 I HN 0.219 nan 8.210 nan 0.000 0.410 81 D N 1.339 121.726 120.400 -0.023 0.000 2.172 81 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 81 D C 2.029 178.308 176.300 -0.035 0.000 0.999 81 D CA 1.760 55.742 54.000 -0.029 0.000 0.856 81 D CB -0.158 40.619 40.800 -0.038 0.000 0.934 81 D HN 0.398 nan 8.370 nan 0.000 0.453 82 A N -0.807 121.985 122.820 -0.046 0.000 2.251 82 A HA 0.434 4.753 4.320 -0.000 0.000 0.209 82 A C 1.727 179.306 177.584 -0.009 0.000 1.187 82 A CA 1.060 53.070 52.037 -0.045 0.000 0.823 82 A CB -0.001 18.945 19.000 -0.090 0.000 0.846 82 A HN 0.272 nan 8.150 nan 0.000 0.486 83 G N -1.191 107.607 108.800 -0.003 0.000 2.132 83 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.234 83 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.234 83 G C 0.594 175.508 174.900 0.023 0.000 0.989 83 G CA 0.365 45.470 45.100 0.008 0.000 0.676 83 G HN 0.442 nan 8.290 nan 0.000 0.522 84 L N -1.170 120.073 121.223 0.033 0.000 2.567 84 L HA 0.549 4.889 4.340 -0.000 0.000 0.225 84 L C 0.589 177.454 176.870 -0.009 0.000 1.119 84 L CA 0.222 55.099 54.840 0.062 0.000 0.871 84 L CB 0.369 42.526 42.059 0.164 0.000 1.036 84 L HN 0.274 nan 8.230 nan 0.000 0.459 85 L N -0.645 120.540 121.223 -0.064 0.000 2.565 85 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 85 L C -1.269 175.545 176.870 -0.093 0.000 0.932 85 L CA -0.521 54.223 54.840 -0.160 0.000 0.878 85 L CB 1.704 43.524 42.059 -0.398 0.000 1.333 85 L HN -0.183 nan 8.230 nan 0.000 0.409 86 D N 3.507 123.893 120.400 -0.023 0.000 2.487 86 D HA 0.159 4.798 4.640 -0.000 0.000 0.243 86 D C 0.963 177.262 176.300 -0.001 0.000 1.154 86 D CA 0.857 54.866 54.000 0.015 0.000 0.876 86 D CB 1.657 42.493 40.800 0.060 0.000 1.161 86 D HN 0.733 nan 8.370 nan 0.000 0.478 87 A N 2.892 125.707 122.820 -0.007 0.000 2.125 87 A HA -0.013 4.306 4.320 -0.000 0.000 0.219 87 A C 1.608 179.200 177.584 0.014 0.000 1.156 87 A CA 1.484 53.517 52.037 -0.007 0.000 0.671 87 A CB 0.075 19.072 19.000 -0.006 0.000 0.794 87 A HN 0.534 nan 8.150 nan 0.000 0.459 88 A N -1.289 121.544 122.820 0.022 0.000 2.545 88 A HA 0.261 4.581 4.320 -0.000 0.000 0.277 88 A C 0.549 178.153 177.584 0.032 0.000 1.301 88 A CA -0.422 51.627 52.037 0.019 0.000 0.935 88 A CB -0.538 18.461 19.000 -0.001 0.000 1.093 88 A HN 0.531 nan 8.150 nan 0.000 0.519 89 H N 1.755 120.813 119.070 -0.021 0.000 2.928 89 H HA 0.082 4.638 4.556 -0.000 0.000 0.338 89 H C -1.572 173.746 175.328 -0.017 0.000 1.047 89 H CA -0.811 55.231 56.048 -0.011 0.000 1.435 89 H CB 1.327 31.114 29.762 0.043 0.000 1.428 89 H HN 0.156 nan 8.280 nan 0.000 0.590 90 P HA -0.047 nan 4.420 nan 0.000 0.229 90 P C 0.907 178.255 177.300 0.081 0.000 1.160 90 P CA 0.761 63.839 63.100 -0.037 0.000 0.777 90 P CB 0.282 31.874 31.700 -0.179 0.000 0.814 91 T N -0.038 114.705 114.554 0.315 0.000 3.148 91 T HA 0.120 4.470 4.350 -0.000 0.000 0.253 91 T C 1.745 176.504 174.700 0.099 0.000 1.134 91 T CA 0.170 62.327 62.100 0.095 0.000 1.051 91 T CB -0.533 68.277 68.868 -0.096 0.000 0.959 91 T HN 0.062 nan 8.240 nan 0.000 0.525 92 L N 0.847 122.214 121.223 0.240 0.000 2.079 92 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 92 L C 2.991 179.899 176.870 0.064 0.000 1.081 92 L CA 1.294 56.254 54.840 0.200 0.000 0.752 92 L CB -0.626 41.520 42.059 0.144 0.000 0.896 92 L HN 0.296 nan 8.230 nan 0.000 0.433 93 A N -0.490 122.333 122.820 0.005 0.000 1.898 93 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 93 A C 2.305 179.807 177.584 -0.137 0.000 1.181 93 A CA 1.525 53.532 52.037 -0.049 0.000 0.620 93 A CB -0.688 18.283 19.000 -0.049 0.000 0.819 93 A HN 0.183 nan 8.150 nan 0.000 0.442 94 V N -0.285 119.486 119.914 -0.238 0.000 2.427 94 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 94 V C 2.549 178.325 176.094 -0.530 0.000 1.051 94 V CA 1.866 63.855 62.300 -0.518 0.000 1.048 94 V CB -0.621 30.776 31.823 -0.709 0.000 0.666 94 V HN 0.365 nan 8.190 nan 0.000 0.456 95 V N 0.469 120.227 119.914 -0.259 0.000 2.427 95 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 95 V C 2.233 178.360 176.094 0.055 0.000 1.051 95 V CA 2.379 64.659 62.300 -0.033 0.000 1.048 95 V CB -0.629 31.248 31.823 0.089 0.000 0.666 95 V HN 0.650 nan 8.190 nan 0.000 0.456 96 D N 0.119 120.531 120.400 0.021 0.000 2.097 96 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 96 D C 2.160 178.481 176.300 0.035 0.000 0.984 96 D CA 1.369 55.394 54.000 0.041 0.000 0.826 96 D CB -0.157 40.658 40.800 0.026 0.000 0.973 96 D HN 0.332 nan 8.370 nan 0.000 0.460 97 A N 0.399 123.205 122.820 -0.023 0.000 1.859 97 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 97 A C 2.107 179.768 177.584 0.127 0.000 1.198 97 A CA 1.685 53.714 52.037 -0.012 0.000 0.629 97 A CB -1.487 17.447 19.000 -0.111 0.000 0.830 97 A HN 0.470 nan 8.150 nan 0.000 0.446 98 W N 0.537 121.853 121.300 0.026 0.000 2.321 98 W HA -0.118 4.541 4.660 -0.000 0.000 0.306 98 W C 2.741 179.339 176.519 0.131 0.000 1.217 98 W CA 1.284 58.702 57.345 0.121 0.000 1.257 98 W CB -1.466 28.112 29.460 0.197 0.000 1.145 98 W HN 0.368 nan 8.180 nan 0.000 0.509 99 S N -0.345 115.517 115.700 0.271 0.000 2.428 99 S HA -0.099 4.370 4.470 -0.000 0.000 0.230 99 S C 1.787 176.452 174.600 0.108 0.000 1.014 99 S CA 1.359 59.648 58.200 0.149 0.000 0.957 99 S CB -0.277 62.989 63.200 0.111 0.000 0.784 99 S HN 0.127 nan 8.310 nan 0.000 0.499 100 S N 1.089 116.840 115.700 0.086 0.000 2.528 100 S HA 0.256 4.726 4.470 -0.000 0.000 0.219 100 S C 0.660 175.253 174.600 -0.012 0.000 0.985 100 S CA -0.047 58.175 58.200 0.037 0.000 0.914 100 S CB -0.190 63.021 63.200 0.019 0.000 0.776 100 S HN 0.359 nan 8.310 nan 0.000 0.526 101 L N 1.543 122.734 121.223 -0.053 0.000 2.492 101 L HA 0.005 4.345 4.340 -0.000 0.000 0.280 101 L C 0.225 176.963 176.870 -0.221 0.000 1.240 101 L CA -0.114 54.529 54.840 -0.327 0.000 0.831 101 L CB -0.392 41.277 42.059 -0.649 0.000 1.100 101 L HN 0.332 nan 8.230 nan 0.000 0.505 102 Y N 0.462 120.760 120.300 -0.002 0.000 3.305 102 Y HA -0.190 4.360 4.550 -0.000 0.000 0.212 102 Y C 1.350 177.246 175.900 -0.006 0.000 1.248 102 Y CA 0.794 58.883 58.100 -0.019 0.000 1.359 102 Y CB -2.517 35.918 38.460 -0.040 0.000 1.407 102 Y HN 0.881 nan 8.280 nan 0.000 0.572 103 G N -1.102 107.737 108.800 0.065 0.000 2.283 103 G HA2 0.110 4.070 3.960 -0.000 0.000 0.280 103 G HA3 0.110 4.070 3.960 -0.000 0.000 0.280 103 G C 1.320 176.256 174.900 0.059 0.000 1.029 103 G CA 1.237 46.367 45.100 0.051 0.000 0.840 103 G HN 2.226 nan 8.290 nan 0.000 0.505 104 G N -2.028 106.811 108.800 0.065 0.000 2.143 104 G HA2 0.095 4.054 3.960 -0.000 0.000 0.249 104 G HA3 0.095 4.054 3.960 -0.000 0.000 0.249 104 G C 1.461 176.408 174.900 0.078 0.000 0.981 104 G CA 1.170 46.310 45.100 0.068 0.000 0.665 104 G HN 2.058 nan 8.290 nan 0.000 0.528 105 A N 0.105 122.985 122.820 0.100 0.000 2.019 105 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 105 A C -0.205 177.399 177.584 0.033 0.000 1.164 105 A CA 1.559 53.637 52.037 0.069 0.000 0.644 105 A CB -0.719 18.313 19.000 0.054 0.000 0.805 105 A HN 0.500 nan 8.150 nan 0.000 0.449 106 P HA 0.325 nan 4.420 nan 0.000 0.270 106 P C -0.761 176.526 177.300 -0.023 0.000 1.223 106 P CA 0.098 63.154 63.100 -0.074 0.000 0.785 106 P CB 0.994 32.628 31.700 -0.110 0.000 0.923 107 V N 2.363 122.268 119.914 -0.016 0.000 2.588 107 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 107 V C 0.027 176.184 176.094 0.105 0.000 1.042 107 V CA -0.639 61.723 62.300 0.103 0.000 0.877 107 V CB 1.516 33.471 31.823 0.220 0.000 0.996 107 V HN 0.453 nan 8.190 nan 0.000 0.425 108 Q N 1.845 121.724 119.800 0.133 0.000 2.259 108 Q HA 0.625 4.965 4.340 -0.000 0.000 0.249 108 Q C -0.417 175.708 176.000 0.208 0.000 0.914 108 Q CA -0.216 55.671 55.803 0.140 0.000 0.904 108 Q CB 1.734 30.554 28.738 0.137 0.000 1.213 108 Q HN 0.810 nan 8.270 nan 0.000 0.428 109 S N -0.178 115.614 115.700 0.153 0.000 2.715 109 S HA 0.840 5.310 4.470 -0.000 0.000 0.307 109 S C -0.583 173.704 174.600 -0.521 0.000 1.119 109 S CA -0.825 57.315 58.200 -0.101 0.000 0.937 109 S CB 1.875 65.152 63.200 0.128 0.000 1.150 109 S HN 0.708 nan 8.310 nan 0.000 0.521 110 G N 0.371 108.354 108.800 -1.362 0.000 2.542 110 G HA2 0.632 4.591 3.960 -0.000 0.000 0.311 110 G HA3 0.632 4.591 3.960 -0.000 0.000 0.311 110 G C -2.085 172.169 174.900 -1.077 0.000 1.298 110 G CA -0.494 43.804 45.100 -1.338 0.000 0.973 110 G HN 0.470 nan 8.290 nan 0.000 0.487 111 D N 0.426 120.220 120.400 -1.011 0.000 2.696 111 D HA 0.585 5.225 4.640 -0.000 0.000 0.251 111 D C -0.954 174.815 176.300 -0.885 0.000 1.188 111 D CA 0.020 53.624 54.000 -0.659 0.000 0.876 111 D CB 1.866 42.459 40.800 -0.346 0.000 1.334 111 D HN 0.174 nan 8.370 nan 0.000 0.540 112 F N 0.369 120.099 119.950 -0.366 0.000 2.603 112 F HA 0.424 4.951 4.527 -0.000 0.000 0.317 112 F C 0.147 175.673 175.800 -0.457 0.000 1.066 112 F CA -0.937 56.791 58.000 -0.454 0.000 0.941 112 F CB 1.749 40.277 39.000 -0.787 0.000 1.291 112 F HN -0.064 nan 8.300 nan 0.000 0.472 113 D N 0.311 120.691 120.400 -0.033 0.000 2.248 113 D HA 0.486 5.126 4.640 -0.000 0.000 0.246 113 D C 0.621 177.050 176.300 0.214 0.000 1.027 113 D CA -0.357 53.682 54.000 0.065 0.000 0.853 113 D CB 2.052 42.890 40.800 0.063 0.000 1.243 113 D HN 0.590 nan 8.370 nan 0.000 0.462 114 A N 1.810 124.809 122.820 0.298 0.000 1.978 114 A HA -0.027 4.292 4.320 -0.000 0.000 0.220 114 A C 1.800 179.449 177.584 0.107 0.000 1.170 114 A CA 1.896 54.090 52.037 0.261 0.000 0.636 114 A CB -0.420 18.666 19.000 0.144 0.000 0.810 114 A HN 0.589 nan 8.150 nan 0.000 0.448 115 G N -1.965 106.882 108.800 0.079 0.000 2.887 115 G HA2 0.205 4.164 3.960 -0.000 0.000 0.211 115 G HA3 0.205 4.164 3.960 -0.000 0.000 0.211 115 G C 1.283 176.216 174.900 0.055 0.000 1.152 115 G CA 0.213 45.336 45.100 0.038 0.000 0.769 115 G HN 0.494 nan 8.290 nan 0.000 0.541 116 R N -0.897 119.652 120.500 0.082 0.000 2.526 116 R HA 0.321 4.660 4.340 -0.000 0.000 0.346 116 R C 1.187 177.554 176.300 0.111 0.000 0.926 116 R CA 0.208 56.356 56.100 0.080 0.000 1.147 116 R CB 1.187 31.523 30.300 0.061 0.000 1.629 116 R HN 0.343 nan 8.270 nan 0.000 0.516 117 G N 2.534 111.430 108.800 0.159 0.000 2.512 117 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.254 117 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.254 117 G C -0.119 174.941 174.900 0.267 0.000 1.199 117 G CA 0.111 45.351 45.100 0.234 0.000 0.941 117 G HN 0.235 nan 8.290 nan 0.000 0.569 118 M N 2.187 121.950 119.600 0.272 0.000 2.356 118 M HA 0.518 4.998 4.480 -0.000 0.000 0.348 118 M C 1.261 177.576 176.300 0.024 0.000 1.595 118 M CA 1.478 56.837 55.300 0.098 0.000 1.095 118 M CB 0.739 33.364 32.600 0.042 0.000 1.963 118 M HN 1.381 nan 8.290 nan 0.000 0.459 119 A N 5.896 128.672 122.820 -0.074 0.000 1.969 119 A HA 0.323 4.643 4.320 -0.000 0.000 0.205 119 A C 0.161 177.822 177.584 0.129 0.000 1.364 119 A CA 0.499 52.553 52.037 0.029 0.000 0.756 119 A CB 0.449 19.427 19.000 -0.037 0.000 0.988 119 A HN 0.717 nan 8.150 nan 0.000 0.490 120 K N -0.618 119.785 120.400 0.006 0.000 2.508 120 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 120 K C -1.678 174.926 176.600 0.006 0.000 0.949 120 K CA -0.492 55.787 56.287 -0.014 0.000 0.834 120 K CB 2.048 34.528 32.500 -0.033 0.000 1.365 120 K HN 0.044 nan 8.250 nan 0.000 0.437 121 T N 1.541 116.115 114.554 0.033 0.000 2.779 121 T HA 0.267 4.617 4.350 -0.000 0.000 0.280 121 T C -1.383 173.357 174.700 0.067 0.000 0.987 121 T CA -0.663 61.493 62.100 0.094 0.000 0.966 121 T CB 0.630 69.668 68.868 0.283 0.000 0.933 121 T HN 0.403 nan 8.240 nan 0.000 0.442 122 W N 5.953 127.170 121.300 -0.139 0.000 2.478 122 W HA 0.605 5.265 4.660 -0.000 0.000 0.318 122 W C -2.142 174.277 176.519 -0.166 0.000 1.062 122 W CA -1.150 56.110 57.345 -0.142 0.000 1.210 122 W CB 0.591 29.976 29.460 -0.125 0.000 1.325 122 W HN 0.474 nan 8.180 nan 0.000 0.496 123 L N 7.717 128.623 121.223 -0.528 0.000 2.305 123 L HA 0.210 4.549 4.340 -0.000 0.000 0.284 123 L C -0.812 175.572 176.870 -0.810 0.000 1.013 123 L CA -1.077 53.390 54.840 -0.622 0.000 0.819 123 L CB 1.479 43.018 42.059 -0.866 0.000 1.227 123 L HN 0.339 nan 8.230 nan 0.000 0.417 124 Y N 3.114 123.041 120.300 -0.622 0.000 2.341 124 Y HA 0.282 4.831 4.550 -0.000 0.000 0.340 124 Y C 0.028 175.550 175.900 -0.630 0.000 0.997 124 Y CA -0.644 57.060 58.100 -0.660 0.000 1.149 124 Y CB 0.891 38.951 38.460 -0.666 0.000 1.171 124 Y HN 0.460 nan 8.280 nan 0.000 0.494 125 F N 3.358 122.746 119.950 -0.937 0.000 2.776 125 F HA 0.248 4.775 4.527 -0.000 0.000 0.300 125 F C 1.822 177.079 175.800 -0.905 0.000 1.116 125 F CA 0.658 58.228 58.000 -0.717 0.000 1.375 125 F CB 0.259 38.936 39.000 -0.538 0.000 1.109 125 F HN 0.870 nan 8.300 nan 0.000 0.585 126 G N -0.136 107.766 108.800 -1.497 0.000 2.144 126 G HA2 0.136 4.096 3.960 -0.000 0.000 0.218 126 G HA3 0.136 4.096 3.960 -0.000 0.000 0.218 126 G C 0.452 175.002 174.900 -0.583 0.000 0.988 126 G CA -0.152 44.319 45.100 -1.048 0.000 0.659 126 G HN 0.958 nan 8.290 nan 0.000 0.522 127 G N -1.451 107.006 108.800 -0.572 0.000 2.344 127 G HA2 0.474 4.434 3.960 -0.000 0.000 0.282 127 G HA3 0.474 4.434 3.960 -0.000 0.000 0.282 127 G C -1.016 173.675 174.900 -0.347 0.000 1.281 127 G CA -0.514 44.382 45.100 -0.339 0.000 0.877 127 G HN 0.890 nan 8.290 nan 0.000 0.494 128 L N 1.910 122.971 121.223 -0.271 0.000 2.334 128 L HA 0.409 4.748 4.340 -0.000 0.000 0.286 128 L C 0.282 177.040 176.870 -0.186 0.000 1.108 128 L CA -0.779 53.924 54.840 -0.228 0.000 0.875 128 L CB 0.375 42.281 42.059 -0.254 0.000 1.246 128 L HN 0.224 nan 8.230 nan 0.000 0.439 129 R N 3.442 123.791 120.500 -0.251 0.000 2.357 129 R HA 0.372 4.712 4.340 -0.000 0.000 0.296 129 R C -2.387 173.817 176.300 -0.159 0.000 1.052 129 R CA -2.908 53.039 56.100 -0.255 0.000 0.988 129 R CB 0.121 30.187 30.300 -0.391 0.000 1.025 129 R HN 0.163 nan 8.270 nan 0.000 0.469 130 P HA -0.008 nan 4.420 nan 0.000 0.265 130 P C 0.234 177.405 177.300 -0.214 0.000 1.193 130 P CA 0.266 63.251 63.100 -0.192 0.000 0.765 130 P CB 0.609 32.239 31.700 -0.117 0.000 0.823 131 A N 3.537 126.230 122.820 -0.213 0.000 1.940 131 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 131 A C 2.099 179.627 177.584 -0.092 0.000 1.176 131 A CA 1.604 53.560 52.037 -0.134 0.000 0.631 131 A CB -1.184 17.857 19.000 0.069 0.000 0.814 131 A HN 0.618 nan 8.150 nan 0.000 0.446 132 E N -0.215 119.945 120.200 -0.067 0.000 2.065 132 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 132 E C 1.398 177.965 176.600 -0.056 0.000 1.016 132 E CA 1.690 58.067 56.400 -0.039 0.000 0.818 132 E CB -0.191 29.484 29.700 -0.041 0.000 0.749 132 E HN 0.578 nan 8.360 nan 0.000 0.453 133 D N -0.152 120.192 120.400 -0.093 0.000 2.182 133 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 133 D C 1.766 177.977 176.300 -0.149 0.000 0.986 133 D CA 0.805 54.739 54.000 -0.109 0.000 0.847 133 D CB -0.020 40.734 40.800 -0.077 0.000 0.942 133 D HN 0.244 nan 8.370 nan 0.000 0.467 134 I N -0.218 120.218 120.570 -0.223 0.000 2.494 134 I HA -0.032 4.138 4.170 -0.000 0.000 0.250 134 I C 2.120 178.287 176.117 0.083 0.000 1.112 134 I CA 0.591 61.724 61.300 -0.278 0.000 1.438 134 I CB -0.835 36.752 38.000 -0.689 0.000 1.111 134 I HN 0.013 nan 8.210 nan 0.000 0.431 135 L N 0.571 121.820 121.223 0.044 0.000 2.591 135 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 135 L C 1.367 178.308 176.870 0.118 0.000 1.133 135 L CA 0.638 55.567 54.840 0.148 0.000 0.880 135 L CB -0.408 41.753 42.059 0.170 0.000 1.033 135 L HN 0.314 nan 8.230 nan 0.000 0.450 136 T N -3.431 111.167 114.554 0.073 0.000 3.252 136 T HA 0.217 4.567 4.350 -0.000 0.000 0.286 136 T C 0.359 175.074 174.700 0.025 0.000 1.013 136 T CA -0.313 61.811 62.100 0.041 0.000 0.914 136 T CB -0.408 68.470 68.868 0.016 0.000 1.131 136 T HN -0.029 nan 8.240 nan 0.000 0.529 137 V N -0.066 119.877 119.914 0.048 0.000 2.673 137 V HA 0.295 4.414 4.120 -0.000 0.000 0.303 137 V C -1.188 174.894 176.094 -0.020 0.000 1.046 137 V CA -1.301 61.005 62.300 0.010 0.000 1.126 137 V CB 0.404 32.237 31.823 0.016 0.000 0.934 137 V HN -0.010 nan 8.190 nan 0.000 0.487 138 P HA -0.145 nan 4.420 nan 0.000 0.217 138 P C 1.574 178.847 177.300 -0.045 0.000 1.148 138 P CA 2.261 65.343 63.100 -0.031 0.000 0.828 138 P CB 0.012 31.694 31.700 -0.029 0.000 0.783 139 A N -1.202 121.574 122.820 -0.074 0.000 2.125 139 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 139 A C 1.176 178.700 177.584 -0.100 0.000 1.156 139 A CA 0.769 52.747 52.037 -0.097 0.000 0.671 139 A CB -1.131 17.779 19.000 -0.150 0.000 0.794 139 A HN 0.166 nan 8.150 nan 0.000 0.459 140 L N 1.319 122.490 121.223 -0.087 0.000 2.305 140 L HA 0.296 4.635 4.340 -0.000 0.000 0.281 140 L C -2.127 174.730 176.870 -0.022 0.000 1.085 140 L CA -2.262 52.544 54.840 -0.056 0.000 0.813 140 L CB 1.187 43.235 42.059 -0.018 0.000 1.157 140 L HN 0.071 nan 8.230 nan 0.000 0.436 141 P HA 0.052 nan 4.420 nan 0.000 0.272 141 P C 0.232 177.521 177.300 -0.018 0.000 1.240 141 P CA -0.330 62.763 63.100 -0.013 0.000 0.791 141 P CB 0.827 32.518 31.700 -0.015 0.000 0.978 142 A N 2.040 124.846 122.820 -0.023 0.000 1.927 142 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 142 A C 2.257 179.822 177.584 -0.032 0.000 1.185 142 A CA 2.826 54.849 52.037 -0.024 0.000 0.639 142 A CB -1.918 17.066 19.000 -0.027 0.000 0.820 142 A HN 0.679 nan 8.150 nan 0.000 0.451 143 S N -0.701 114.966 115.700 -0.055 0.000 2.423 143 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 143 S C 1.697 176.274 174.600 -0.038 0.000 1.014 143 S CA 1.374 59.535 58.200 -0.066 0.000 0.965 143 S CB -0.739 62.391 63.200 -0.116 0.000 0.785 143 S HN 0.303 nan 8.310 nan 0.000 0.495 144 V N 2.256 122.162 119.914 -0.012 0.000 2.346 144 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 144 V C 2.861 178.993 176.094 0.064 0.000 1.037 144 V CA 1.806 64.130 62.300 0.041 0.000 1.029 144 V CB -1.031 30.831 31.823 0.065 0.000 0.663 144 V HN 0.531 nan 8.190 nan 0.000 0.454 145 Q N 0.522 120.348 119.800 0.044 0.000 2.170 145 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 145 Q C 2.444 178.460 176.000 0.025 0.000 0.976 145 Q CA 1.560 57.393 55.803 0.049 0.000 0.858 145 Q CB -0.523 28.232 28.738 0.028 0.000 0.907 145 Q HN 0.639 nan 8.270 nan 0.000 0.433 146 A N 1.788 124.604 122.820 -0.006 0.000 1.958 146 A HA -0.244 4.075 4.320 -0.000 0.000 0.221 146 A C 1.971 179.516 177.584 -0.066 0.000 1.178 146 A CA 1.441 53.457 52.037 -0.035 0.000 0.642 146 A CB -0.380 18.591 19.000 -0.049 0.000 0.816 146 A HN 0.152 nan 8.150 nan 0.000 0.453 147 R N -0.852 119.604 120.500 -0.074 0.000 2.237 147 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 147 R C 1.814 177.972 176.300 -0.237 0.000 1.080 147 R CA 0.881 56.840 56.100 -0.235 0.000 0.995 147 R CB -1.522 28.620 30.300 -0.262 0.000 0.875 147 R HN 0.567 nan 8.270 nan 0.000 0.462 148 L N 2.393 123.637 121.223 0.035 0.000 2.021 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 148 L C 2.196 179.098 176.870 0.052 0.000 1.074 148 L CA 2.145 57.078 54.840 0.155 0.000 0.760 148 L CB -0.511 41.610 42.059 0.104 0.000 0.889 148 L HN 0.244 nan 8.230 nan 0.000 0.433 149 K N -1.852 118.524 120.400 -0.039 0.000 2.217 149 K HA -0.137 4.182 4.320 -0.000 0.000 0.202 149 K C 1.394 177.936 176.600 -0.096 0.000 1.051 149 K CA 1.473 57.731 56.287 -0.048 0.000 0.952 149 K CB -0.429 32.041 32.500 -0.049 0.000 0.736 149 K HN 0.348 nan 8.250 nan 0.000 0.453 150 D N 0.547 120.816 120.400 -0.219 0.000 2.162 150 D HA -0.064 4.575 4.640 -0.000 0.000 0.203 150 D C 1.728 177.881 176.300 -0.244 0.000 0.967 150 D CA 0.884 54.716 54.000 -0.280 0.000 0.840 150 D CB -0.178 40.358 40.800 -0.441 0.000 0.972 150 D HN 0.190 nan 8.370 nan 0.000 0.482 151 F N 1.097 120.980 119.950 -0.111 0.000 2.113 151 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 151 F C 2.474 178.190 175.800 -0.140 0.000 1.103 151 F CA 0.432 58.310 58.000 -0.204 0.000 1.248 151 F CB -0.983 37.867 39.000 -0.249 0.000 0.999 151 F HN -0.103 nan 8.300 nan 0.000 0.475 152 L N -0.364 120.922 121.223 0.104 0.000 2.131 152 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 152 L C 2.594 179.487 176.870 0.038 0.000 1.092 152 L CA 1.123 55.996 54.840 0.055 0.000 0.759 152 L CB -1.023 41.054 42.059 0.030 0.000 0.903 152 L HN 0.158 nan 8.230 nan 0.000 0.435 153 A N -0.217 122.609 122.820 0.010 0.000 2.067 153 A HA -0.076 4.243 4.320 -0.000 0.000 0.219 153 A C 2.054 179.647 177.584 0.014 0.000 1.158 153 A CA 1.072 53.110 52.037 0.002 0.000 0.661 153 A CB -0.399 18.585 19.000 -0.026 0.000 0.801 153 A HN 0.424 nan 8.150 nan 0.000 0.452 154 L N -1.251 119.983 121.223 0.019 0.000 2.592 154 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 154 L C 1.520 178.428 176.870 0.063 0.000 1.127 154 L CA 0.441 55.301 54.840 0.033 0.000 0.884 154 L CB -0.096 41.978 42.059 0.024 0.000 1.065 154 L HN 0.526 nan 8.230 nan 0.000 0.457 155 G N 0.969 109.816 108.800 0.079 0.000 2.176 155 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 155 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 155 G C 0.155 175.141 174.900 0.143 0.000 1.024 155 G CA -0.164 45.019 45.100 0.137 0.000 0.755 155 G HN 0.271 nan 8.290 nan 0.000 0.507 156 L N 0.093 121.346 121.223 0.051 0.000 2.407 156 L HA 0.570 4.910 4.340 -0.000 0.000 0.261 156 L C 1.345 178.240 176.870 0.041 0.000 1.108 156 L CA 0.212 55.020 54.840 -0.054 0.000 0.995 156 L CB 0.819 42.591 42.059 -0.478 0.000 1.349 156 L HN 0.300 nan 8.230 nan 0.000 0.423 157 A N 0.914 123.806 122.820 0.121 0.000 2.324 157 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 157 A C 0.122 177.407 177.584 -0.499 0.000 1.209 157 A CA 0.147 52.096 52.037 -0.146 0.000 0.918 157 A CB 0.093 18.928 19.000 -0.276 0.000 0.959 157 A HN 0.605 nan 8.150 nan 0.000 0.507 158 H N -1.572 117.554 119.070 0.093 0.000 2.600 158 H HA 0.622 5.178 4.556 -0.000 0.000 0.357 158 H C -1.015 174.217 175.328 -0.159 0.000 1.106 158 H CA -0.660 55.349 56.048 -0.065 0.000 1.193 158 H CB 1.982 31.684 29.762 -0.100 0.000 1.594 158 H HN -0.037 nan 8.280 nan 0.000 0.526 159 V N 3.331 123.072 119.914 -0.288 0.000 2.513 159 V HA 0.345 4.464 4.120 -0.000 0.000 0.299 159 V C 0.703 176.532 176.094 -0.442 0.000 1.035 159 V CA -0.548 61.420 62.300 -0.553 0.000 0.889 159 V CB 1.818 33.163 31.823 -0.797 0.000 0.988 159 V HN 0.836 nan 8.190 nan 0.000 0.440 160 R N 2.220 122.453 120.500 -0.445 0.000 2.257 160 R HA 0.416 4.756 4.340 -0.000 0.000 0.195 160 R C -0.619 175.086 176.300 -0.992 0.000 0.921 160 R CA 0.595 56.289 56.100 -0.676 0.000 1.069 160 R CB 0.572 30.449 30.300 -0.704 0.000 1.115 160 R HN 0.595 nan 8.270 nan 0.000 0.571 161 F N -0.918 118.843 119.950 -0.316 0.000 2.664 161 F HA 0.700 5.227 4.527 -0.000 0.000 0.317 161 F C -0.846 174.685 175.800 -0.449 0.000 1.108 161 F CA -1.413 56.210 58.000 -0.628 0.000 0.957 161 F CB 1.782 39.953 39.000 -1.382 0.000 1.365 161 F HN -0.238 nan 8.300 nan 0.000 0.475 162 A N 0.749 123.318 122.820 -0.419 0.000 2.459 162 A HA 0.881 5.200 4.320 -0.000 0.000 0.296 162 A C -1.774 175.608 177.584 -0.337 0.000 1.039 162 A CA -0.541 51.297 52.037 -0.330 0.000 0.698 162 A CB 1.275 19.923 19.000 -0.587 0.000 1.261 162 A HN 1.297 nan 8.150 nan 0.000 0.405 163 A N 1.936 124.702 122.820 -0.089 0.000 2.332 163 A HA 0.646 4.966 4.320 -0.000 0.000 0.300 163 A C -0.670 176.930 177.584 0.026 0.000 1.153 163 A CA -0.419 51.618 52.037 0.001 0.000 0.764 163 A CB 0.872 19.989 19.000 0.194 0.000 1.174 163 A HN 1.234 nan 8.150 nan 0.000 0.467 164 V N 2.935 122.789 119.914 -0.100 0.000 2.461 164 V HA 0.173 4.293 4.120 -0.000 0.000 0.275 164 V C -0.034 175.772 176.094 -0.480 0.000 1.047 164 V CA -0.278 61.825 62.300 -0.328 0.000 0.955 164 V CB 1.346 32.759 31.823 -0.684 0.000 0.988 164 V HN 0.881 nan 8.190 nan 0.000 0.471 165 D N 3.996 124.231 120.400 -0.276 0.000 2.347 165 D HA 0.160 4.799 4.640 -0.000 0.000 0.235 165 D C 0.335 176.548 176.300 -0.144 0.000 1.149 165 D CA -0.385 53.528 54.000 -0.145 0.000 0.850 165 D CB 0.891 41.744 40.800 0.089 0.000 1.061 165 D HN 0.544 nan 8.370 nan 0.000 0.487 166 W N 3.177 124.470 121.300 -0.012 0.000 3.077 166 W HA 0.048 4.707 4.660 -0.000 0.000 0.245 166 W C 1.700 178.325 176.519 0.177 0.000 1.316 166 W CA -0.398 56.921 57.345 -0.043 0.000 1.537 166 W CB 0.282 29.634 29.460 -0.181 0.000 1.131 166 W HN 0.334 nan 8.180 nan 0.000 0.695 167 R N -1.415 119.183 120.500 0.164 0.000 2.189 167 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 167 R C 0.759 176.974 176.300 -0.141 0.000 1.012 167 R CA 1.014 57.069 56.100 -0.074 0.000 1.015 167 R CB -0.428 29.572 30.300 -0.501 0.000 0.938 167 R HN 0.301 nan 8.270 nan 0.000 0.472 168 H N -1.056 118.150 119.070 0.227 0.000 2.784 168 H HA 0.213 4.768 4.556 -0.000 0.000 0.273 168 H C -0.590 174.817 175.328 0.131 0.000 1.112 168 H CA -0.449 55.635 56.048 0.060 0.000 1.162 168 H CB 0.432 30.222 29.762 0.047 0.000 1.586 168 H HN 0.132 nan 8.280 nan 0.000 0.548 169 H N 0.059 119.244 119.070 0.191 0.000 2.626 169 H HA -0.163 4.392 4.556 -0.000 0.000 0.317 169 H C -0.197 175.190 175.328 0.099 0.000 1.140 169 H CA 0.358 56.492 56.048 0.144 0.000 1.134 169 H CB -2.228 27.607 29.762 0.122 0.000 1.486 169 H HN 0.506 nan 8.280 nan 0.000 0.417 170 S N -1.837 113.976 115.700 0.188 0.000 2.667 170 S HA 0.966 5.436 4.470 -0.000 0.000 0.292 170 S C -0.122 174.527 174.600 0.081 0.000 1.126 170 S CA -0.496 57.781 58.200 0.128 0.000 0.881 170 S CB 3.446 66.721 63.200 0.125 0.000 1.132 170 S HN 0.890 nan 8.310 nan 0.000 0.492 171 A N 1.179 124.065 122.820 0.110 0.000 2.414 171 A HA 0.766 5.085 4.320 -0.000 0.000 0.306 171 A C -1.223 176.420 177.584 0.099 0.000 1.054 171 A CA -0.879 51.241 52.037 0.137 0.000 0.724 171 A CB 0.980 20.169 19.000 0.315 0.000 1.267 171 A HN 0.696 nan 8.150 nan 0.000 0.418 172 N N 0.993 119.731 118.700 0.065 0.000 2.439 172 N HA 0.457 5.197 4.740 -0.000 0.000 0.249 172 N C -0.859 174.575 175.510 -0.127 0.000 1.003 172 N CA -0.102 52.924 53.050 -0.041 0.000 0.942 172 N CB 1.578 40.066 38.487 0.002 0.000 1.115 172 N HN 0.336 nan 8.380 nan 0.000 0.505 173 V N 3.554 123.343 119.914 -0.208 0.000 2.394 173 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 173 V C -0.600 175.230 176.094 -0.440 0.000 1.031 173 V CA -0.603 61.497 62.300 -0.334 0.000 0.881 173 V CB 0.376 31.954 31.823 -0.408 0.000 0.982 173 V HN 0.463 nan 8.190 nan 0.000 0.451 174 Y N 4.745 124.799 120.300 -0.410 0.000 2.385 174 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 174 Y C -0.144 175.553 175.900 -0.339 0.000 0.965 174 Y CA -0.326 57.657 58.100 -0.194 0.000 1.180 174 Y CB 0.925 39.363 38.460 -0.037 0.000 1.139 174 Y HN 0.499 nan 8.280 nan 0.000 0.502 175 F N 2.381 122.325 119.950 -0.009 0.000 2.483 175 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 175 F C 0.182 175.989 175.800 0.011 0.000 1.064 175 F CA -1.059 56.909 58.000 -0.053 0.000 0.986 175 F CB 1.518 40.454 39.000 -0.107 0.000 1.218 175 F HN 0.213 nan 8.300 nan 0.000 0.484 176 R N 0.666 121.264 120.500 0.162 0.000 2.480 176 R HA 0.649 4.989 4.340 -0.000 0.000 0.306 176 R C -0.580 175.682 176.300 -0.063 0.000 0.958 176 R CA -0.540 55.576 56.100 0.027 0.000 0.861 176 R CB 1.353 31.646 30.300 -0.011 0.000 1.171 176 R HN 0.871 nan 8.270 nan 0.000 0.445 177 G N 2.573 111.086 108.800 -0.478 0.000 2.410 177 G HA2 0.184 4.144 3.960 -0.000 0.000 0.330 177 G HA3 0.184 4.144 3.960 -0.000 0.000 0.330 177 G C -1.134 173.472 174.900 -0.490 0.000 1.142 177 G CA -0.632 44.127 45.100 -0.570 0.000 0.902 177 G HN 0.508 nan 8.290 nan 0.000 0.491 178 K N 1.152 121.402 120.400 -0.250 0.000 2.310 178 K HA 0.393 4.713 4.320 -0.000 0.000 0.290 178 K C 0.622 177.210 176.600 -0.019 0.000 1.077 178 K CA -0.204 55.986 56.287 -0.161 0.000 0.922 178 K CB 0.309 32.652 32.500 -0.261 0.000 1.057 178 K HN 0.511 nan 8.250 nan 0.000 0.479 179 G N 4.035 112.894 108.800 0.098 0.000 2.890 179 G HA2 0.405 4.365 3.960 -0.000 0.000 0.189 179 G HA3 0.405 4.365 3.960 -0.000 0.000 0.189 179 G C -2.473 172.500 174.900 0.121 0.000 1.342 179 G CA -0.903 44.353 45.100 0.260 0.000 1.026 179 G HN 0.517 nan 8.290 nan 0.000 0.579 180 P HA 0.121 nan 4.420 nan 0.000 0.267 180 P C -0.415 176.980 177.300 0.157 0.000 1.200 180 P CA -0.343 62.842 63.100 0.142 0.000 0.772 180 P CB 0.833 32.571 31.700 0.063 0.000 0.855 181 L N 3.420 124.712 121.223 0.115 0.000 2.410 181 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 181 L C 0.284 177.099 176.870 -0.092 0.000 1.144 181 L CA 0.524 55.276 54.840 -0.146 0.000 0.863 181 L CB -0.570 41.202 42.059 -0.477 0.000 1.140 181 L HN 0.396 nan 8.230 nan 0.000 0.463 182 D N 1.619 121.978 120.400 -0.069 0.000 2.592 182 D HA 0.309 4.948 4.640 -0.000 0.000 0.259 182 D C 0.786 177.043 176.300 -0.071 0.000 1.144 182 D CA -0.297 53.664 54.000 -0.065 0.000 1.080 182 D CB 0.402 41.182 40.800 -0.033 0.000 1.225 182 D HN 0.452 nan 8.370 nan 0.000 0.619 183 T N -0.525 113.980 114.554 -0.082 0.000 2.720 183 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 183 T C 1.804 176.495 174.700 -0.015 0.000 1.037 183 T CA 1.453 63.500 62.100 -0.089 0.000 1.144 183 T CB -0.259 68.549 68.868 -0.100 0.000 0.864 183 T HN 0.276 nan 8.240 nan 0.000 0.444 184 V N 1.109 121.016 119.914 -0.012 0.000 2.379 184 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 184 V C 2.606 178.711 176.094 0.018 0.000 1.044 184 V CA 1.610 63.911 62.300 0.003 0.000 1.036 184 V CB -0.560 31.261 31.823 -0.004 0.000 0.664 184 V HN 0.345 nan 8.190 nan 0.000 0.453 185 Q N -0.227 119.583 119.800 0.016 0.000 2.119 185 Q HA -0.192 4.147 4.340 -0.000 0.000 0.201 185 Q C 1.882 177.888 176.000 0.010 0.000 0.972 185 Q CA 1.911 57.726 55.803 0.020 0.000 0.847 185 Q CB -0.551 28.201 28.738 0.024 0.000 0.903 185 Q HN 0.596 nan 8.270 nan 0.000 0.433 186 F N 0.257 120.113 119.950 -0.157 0.000 2.075 186 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 186 F C 1.953 177.696 175.800 -0.094 0.000 1.113 186 F CA 1.829 59.703 58.000 -0.210 0.000 1.218 186 F CB -0.752 38.014 39.000 -0.389 0.000 0.984 186 F HN 0.136 nan 8.300 nan 0.000 0.472 187 A N 0.613 123.519 122.820 0.143 0.000 1.940 187 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 187 A C 2.325 179.903 177.584 -0.010 0.000 1.176 187 A CA 1.766 53.842 52.037 0.065 0.000 0.631 187 A CB -0.742 18.285 19.000 0.045 0.000 0.814 187 A HN 0.499 nan 8.150 nan 0.000 0.446 188 R N -0.716 119.776 120.500 -0.014 0.000 2.092 188 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 188 R C 1.961 178.240 176.300 -0.034 0.000 1.119 188 R CA 1.499 57.590 56.100 -0.016 0.000 0.970 188 R CB -0.414 29.884 30.300 -0.004 0.000 0.864 188 R HN 0.585 nan 8.270 nan 0.000 0.440 189 I N -0.346 120.192 120.570 -0.054 0.000 2.233 189 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 189 I C 2.684 178.736 176.117 -0.109 0.000 1.093 189 I CA 1.059 62.324 61.300 -0.058 0.000 1.380 189 I CB -0.524 37.484 38.000 0.013 0.000 1.067 189 I HN 0.268 nan 8.210 nan 0.000 0.413 190 H N 1.744 120.608 119.070 -0.344 0.000 2.422 190 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 190 H C 2.131 177.361 175.328 -0.163 0.000 1.098 190 H CA 1.758 57.596 56.048 -0.349 0.000 1.315 190 H CB 0.248 29.674 29.762 -0.560 0.000 1.382 190 H HN 0.340 nan 8.280 nan 0.000 0.523 191 A N 1.152 123.988 122.820 0.026 0.000 2.019 191 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 191 A C 2.814 180.372 177.584 -0.042 0.000 1.164 191 A CA 0.921 52.972 52.037 0.023 0.000 0.644 191 A CB -0.751 18.256 19.000 0.013 0.000 0.805 191 A HN 0.441 nan 8.150 nan 0.000 0.449 192 L N 0.485 121.666 121.223 -0.070 0.000 2.127 192 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 192 L C 2.884 179.704 176.870 -0.083 0.000 1.089 192 L CA 1.601 56.396 54.840 -0.075 0.000 0.757 192 L CB -0.533 41.489 42.059 -0.062 0.000 0.899 192 L HN 0.624 nan 8.230 nan 0.000 0.434 193 S N -0.860 114.761 115.700 -0.132 0.000 2.461 193 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 193 S C 1.772 176.313 174.600 -0.099 0.000 1.005 193 S CA 0.606 58.723 58.200 -0.137 0.000 0.942 193 S CB 0.187 63.244 63.200 -0.239 0.000 0.776 193 S HN 0.548 nan 8.310 nan 0.000 0.514 194 G N 0.910 109.660 108.800 -0.083 0.000 2.234 194 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 194 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 194 G C 0.275 175.168 174.900 -0.011 0.000 0.987 194 G CA 0.455 45.535 45.100 -0.033 0.000 0.625 194 G HN 1.069 nan 8.290 nan 0.000 0.532 195 S N 0.839 116.506 115.700 -0.055 0.000 2.558 195 S HA 0.412 4.882 4.470 -0.000 0.000 0.291 195 S C 1.036 175.754 174.600 0.198 0.000 1.306 195 S CA 1.026 59.248 58.200 0.036 0.000 1.056 195 S CB 0.249 63.409 63.200 -0.066 0.000 0.836 195 S HN 0.672 nan 8.310 nan 0.000 0.504 196 T N 6.988 121.654 114.554 0.187 0.000 2.934 196 T HA 0.193 4.543 4.350 -0.000 0.000 0.306 196 T C -2.308 172.507 174.700 0.192 0.000 1.042 196 T CA -0.350 61.846 62.100 0.160 0.000 1.145 196 T CB 0.203 69.138 68.868 0.113 0.000 0.982 196 T HN 0.521 nan 8.240 nan 0.000 0.544 197 P HA 0.193 nan 4.420 nan 0.000 0.268 197 P C -2.139 175.097 177.300 -0.106 0.000 1.204 197 P CA -0.998 62.045 63.100 -0.095 0.000 0.768 197 P CB -0.073 31.582 31.700 -0.074 0.000 0.842 198 P HA 0.295 nan 4.420 nan 0.000 0.280 198 P C -0.788 176.434 177.300 -0.130 0.000 1.272 198 P CA -0.592 62.431 63.100 -0.128 0.000 0.819 198 P CB 0.727 32.325 31.700 -0.171 0.000 1.122 199 A N 0.593 123.362 122.820 -0.084 0.000 2.386 199 A HA 0.412 4.732 4.320 -0.000 0.000 0.246 199 A C 1.623 179.154 177.584 -0.088 0.000 1.089 199 A CA 0.330 52.350 52.037 -0.027 0.000 0.790 199 A CB -0.567 18.506 19.000 0.121 0.000 1.042 199 A HN 0.573 nan 8.150 nan 0.000 0.497 200 A N 0.180 123.007 122.820 0.010 0.000 1.969 200 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 200 A C 1.762 179.310 177.584 -0.059 0.000 1.169 200 A CA 1.800 53.801 52.037 -0.060 0.000 0.635 200 A CB -0.919 18.064 19.000 -0.029 0.000 0.810 200 A HN 1.060 nan 8.150 nan 0.000 0.445 201 H N -0.981 118.019 119.070 -0.117 0.000 2.462 201 H HA 0.035 4.591 4.556 -0.000 0.000 0.292 201 H C 1.813 177.066 175.328 -0.125 0.000 1.049 201 H CA 1.349 57.335 56.048 -0.103 0.000 1.334 201 H CB -1.280 28.452 29.762 -0.050 0.000 1.404 201 H HN 0.207 nan 8.280 nan 0.000 0.544 202 V N 1.365 120.962 119.914 -0.528 0.000 2.295 202 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 202 V C 2.988 178.813 176.094 -0.448 0.000 1.049 202 V CA 1.550 63.613 62.300 -0.396 0.000 1.024 202 V CB -0.633 31.026 31.823 -0.275 0.000 0.648 202 V HN 0.268 nan 8.190 nan 0.000 0.447 203 V N -0.251 119.316 119.914 -0.578 0.000 2.307 203 V HA -0.269 3.850 4.120 -0.000 0.000 0.245 203 V C 2.405 178.131 176.094 -0.614 0.000 1.045 203 V CA 2.125 63.885 62.300 -0.900 0.000 1.024 203 V CB -0.701 30.568 31.823 -0.923 0.000 0.651 203 V HN 0.570 nan 8.190 nan 0.000 0.449 204 E N -0.158 119.822 120.200 -0.367 0.000 2.097 204 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 204 E C 2.299 178.779 176.600 -0.199 0.000 1.000 204 E CA 1.733 57.994 56.400 -0.231 0.000 0.804 204 E CB -0.137 29.494 29.700 -0.115 0.000 0.740 204 E HN 0.683 nan 8.360 nan 0.000 0.454 205 E N 0.188 120.274 120.200 -0.189 0.000 2.047 205 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 205 E C 2.109 178.546 176.600 -0.272 0.000 0.987 205 E CA 1.192 57.529 56.400 -0.105 0.000 0.799 205 E CB 0.165 29.829 29.700 -0.061 0.000 0.752 205 E HN 0.057 nan 8.360 nan 0.000 0.449 206 V N 1.608 121.130 119.914 -0.654 0.000 2.332 206 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 206 V C 2.469 178.304 176.094 -0.432 0.000 1.055 206 V CA 1.636 63.388 62.300 -0.914 0.000 1.038 206 V CB -0.524 30.780 31.823 -0.865 0.000 0.651 206 V HN 0.361 nan 8.190 nan 0.000 0.450 207 L N 0.171 121.173 121.223 -0.368 0.000 2.083 207 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 207 L C 2.673 179.491 176.870 -0.085 0.000 1.083 207 L CA 1.498 56.207 54.840 -0.219 0.000 0.752 207 L CB -0.848 41.069 42.059 -0.237 0.000 0.899 207 L HN 0.379 nan 8.230 nan 0.000 0.433 208 A N -1.154 121.632 122.820 -0.056 0.000 2.125 208 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 208 A C 1.619 179.164 177.584 -0.065 0.000 1.156 208 A CA 1.310 53.321 52.037 -0.044 0.000 0.671 208 A CB -0.503 18.476 19.000 -0.035 0.000 0.794 208 A HN 0.469 nan 8.150 nan 0.000 0.459 209 Y N -1.583 118.759 120.300 0.070 0.000 2.481 209 Y HA 0.301 4.851 4.550 -0.000 0.000 0.247 209 Y C 0.677 176.767 175.900 0.317 0.000 1.151 209 Y CA -0.436 57.826 58.100 0.271 0.000 1.238 209 Y CB 0.296 38.956 38.460 0.332 0.000 1.179 209 Y HN 0.117 nan 8.280 nan 0.000 0.524 210 M N 1.819 121.599 119.600 0.301 0.000 2.235 210 M HA 0.284 4.764 4.480 -0.000 0.000 0.351 210 M C -2.315 174.158 176.300 0.288 0.000 1.178 210 M CA -2.204 53.294 55.300 0.330 0.000 1.143 210 M CB -0.116 32.632 32.600 0.246 0.000 1.530 210 M HN -0.066 nan 8.290 nan 0.000 0.461 211 P HA 0.159 nan 4.420 nan 0.000 0.274 211 P C 0.606 178.064 177.300 0.265 0.000 1.246 211 P CA -0.327 62.940 63.100 0.279 0.000 0.795 211 P CB 0.772 32.707 31.700 0.392 0.000 1.006 212 E N 0.138 120.427 120.200 0.148 0.000 2.033 212 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 212 E C -0.287 176.447 176.600 0.223 0.000 1.011 212 E CA 1.306 57.785 56.400 0.132 0.000 0.815 212 E CB -0.095 29.616 29.700 0.018 0.000 0.755 212 E HN 0.424 nan 8.360 nan 0.000 0.451 213 D N 0.090 120.608 120.400 0.196 0.000 2.359 213 D HA 0.138 4.778 4.640 -0.000 0.000 0.230 213 D C -0.914 175.556 176.300 0.283 0.000 1.118 213 D CA -0.126 53.983 54.000 0.181 0.000 0.844 213 D CB 0.668 41.563 40.800 0.157 0.000 1.059 213 D HN 0.188 nan 8.370 nan 0.000 0.493 214 Y N -0.669 119.795 120.300 0.272 0.000 2.457 214 Y HA 0.553 5.103 4.550 -0.000 0.000 0.333 214 Y C -0.161 175.930 175.900 0.318 0.000 1.119 214 Y CA -1.697 56.595 58.100 0.319 0.000 1.143 214 Y CB 0.779 39.433 38.460 0.324 0.000 1.230 214 Y HN 0.293 nan 8.280 nan 0.000 0.469 215 C N 4.312 123.935 119.300 0.538 0.000 2.329 215 C HA 0.860 5.320 4.460 -0.000 0.000 0.329 215 C C -0.744 174.590 174.990 0.572 0.000 1.275 215 C CA -0.554 58.745 59.018 0.467 0.000 1.726 215 C CB -0.021 27.966 27.740 0.413 0.000 2.291 215 C HN 0.924 nan 8.230 nan 0.000 0.514 216 V N 6.331 126.508 119.914 0.438 0.000 2.760 216 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 216 V C -0.079 176.082 176.094 0.111 0.000 1.077 216 V CA 0.117 62.542 62.300 0.208 0.000 0.910 216 V CB 1.900 33.740 31.823 0.029 0.000 1.008 216 V HN 1.369 nan 8.190 nan 0.000 0.424 217 A N 7.578 130.371 122.820 -0.045 0.000 2.305 217 A HA 0.859 5.179 4.320 -0.000 0.000 0.322 217 A C -0.775 176.681 177.584 -0.212 0.000 1.187 217 A CA -0.607 51.227 52.037 -0.340 0.000 0.825 217 A CB 0.738 19.351 19.000 -0.645 0.000 1.164 217 A HN 0.701 nan 8.150 nan 0.000 0.498 218 I N 2.403 122.885 120.570 -0.147 0.000 2.389 218 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 218 I C -0.018 176.089 176.117 -0.016 0.000 0.999 218 I CA -0.072 61.205 61.300 -0.039 0.000 1.129 218 I CB 1.202 39.240 38.000 0.063 0.000 1.288 218 I HN 0.525 nan 8.210 nan 0.000 0.444 219 T N 7.176 121.730 114.554 0.001 0.000 2.743 219 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 219 T C -0.253 174.491 174.700 0.073 0.000 0.945 219 T CA -0.278 61.839 62.100 0.028 0.000 1.030 219 T CB 0.961 69.839 68.868 0.017 0.000 0.912 219 T HN 0.177 nan 8.240 nan 0.000 0.483 220 L N 4.085 125.369 121.223 0.102 0.000 2.343 220 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 220 L C -0.187 176.751 176.870 0.112 0.000 0.996 220 L CA -0.840 54.080 54.840 0.134 0.000 0.831 220 L CB 1.490 43.666 42.059 0.195 0.000 1.232 220 L HN 0.564 nan 8.230 nan 0.000 0.413 221 D N 3.876 124.330 120.400 0.091 0.000 2.425 221 D HA 0.010 4.650 4.640 -0.000 0.000 0.247 221 D C 0.881 177.245 176.300 0.107 0.000 1.147 221 D CA 0.233 54.291 54.000 0.097 0.000 0.879 221 D CB 1.059 41.907 40.800 0.080 0.000 1.179 221 D HN 0.586 nan 8.370 nan 0.000 0.456 222 L N 3.241 124.541 121.223 0.127 0.000 2.591 222 L HA -0.049 4.291 4.340 -0.000 0.000 0.228 222 L C 1.544 178.491 176.870 0.129 0.000 1.133 222 L CA 0.167 55.071 54.840 0.106 0.000 0.880 222 L CB -0.227 41.876 42.059 0.073 0.000 1.033 222 L HN 0.535 nan 8.230 nan 0.000 0.450 223 H N -0.510 118.592 119.070 0.053 0.000 2.393 223 H HA -0.039 4.517 4.556 -0.000 0.000 0.307 223 H C 2.356 177.701 175.328 0.029 0.000 1.038 223 H CA 1.382 57.453 56.048 0.039 0.000 1.351 223 H CB 0.204 29.995 29.762 0.048 0.000 1.464 223 H HN 0.144 nan 8.280 nan 0.000 0.575 224 S N -1.031 114.621 115.700 -0.079 0.000 2.425 224 S HA 0.153 4.622 4.470 -0.000 0.000 0.225 224 S C 1.937 176.488 174.600 -0.082 0.000 1.024 224 S CA 0.637 58.752 58.200 -0.140 0.000 0.951 224 S CB -0.200 62.990 63.200 -0.016 0.000 0.796 224 S HN 0.856 nan 8.310 nan 0.000 0.498 225 G N 1.201 109.990 108.800 -0.019 0.000 2.159 225 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 225 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 225 G C -0.452 174.451 174.900 0.004 0.000 0.977 225 G CA 0.153 45.255 45.100 0.004 0.000 0.652 225 G HN 0.560 nan 8.290 nan 0.000 0.531 226 D N -0.076 120.327 120.400 0.005 0.000 2.382 226 D HA 0.465 5.105 4.640 -0.000 0.000 0.240 226 D C 0.904 177.216 176.300 0.021 0.000 1.146 226 D CA 0.239 54.239 54.000 0.000 0.000 0.897 226 D CB 0.780 41.582 40.800 0.003 0.000 1.197 226 D HN 0.300 nan 8.370 nan 0.000 0.432 227 I N 1.685 122.259 120.570 0.006 0.000 2.339 227 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 227 I C 1.128 177.242 176.117 -0.004 0.000 0.994 227 I CA -0.208 61.105 61.300 0.021 0.000 1.191 227 I CB 1.639 39.652 38.000 0.021 0.000 1.343 227 I HN 0.332 nan 8.210 nan 0.000 0.458 228 E N 4.493 124.693 120.200 -0.000 0.000 2.276 228 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 228 E C 0.234 176.813 176.600 -0.034 0.000 0.983 228 E CA 0.408 56.800 56.400 -0.015 0.000 0.861 228 E CB 0.656 30.350 29.700 -0.009 0.000 0.817 228 E HN 0.426 nan 8.360 nan 0.000 0.485 229 R N -0.599 119.876 120.500 -0.041 0.000 2.644 229 R HA 0.309 4.649 4.340 -0.000 0.000 0.257 229 R C -1.880 174.374 176.300 -0.078 0.000 1.082 229 R CA -0.555 55.505 56.100 -0.067 0.000 0.927 229 R CB 1.409 31.675 30.300 -0.056 0.000 1.258 229 R HN -0.010 nan 8.270 nan 0.000 0.459 230 V N -0.524 119.329 119.914 -0.100 0.000 3.001 230 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 230 V C -1.211 174.790 176.094 -0.154 0.000 1.099 230 V CA -0.855 61.351 62.300 -0.157 0.000 0.989 230 V CB 1.893 33.584 31.823 -0.220 0.000 1.040 230 V HN 0.865 nan 8.190 nan 0.000 0.434 231 C N 3.747 122.872 119.300 -0.293 0.000 2.642 231 C HA 0.798 5.257 4.460 -0.000 0.000 0.344 231 C C -1.184 173.604 174.990 -0.337 0.000 1.110 231 C CA -0.481 58.386 59.018 -0.251 0.000 1.298 231 C CB 0.348 27.940 27.740 -0.246 0.000 1.827 231 C HN 0.824 nan 8.230 nan 0.000 0.467 232 F N 4.798 124.833 119.950 0.143 0.000 2.436 232 F HA 0.611 5.138 4.527 -0.000 0.000 0.340 232 F C -0.194 175.790 175.800 0.306 0.000 1.113 232 F CA -0.350 57.837 58.000 0.313 0.000 1.022 232 F CB 0.950 40.186 39.000 0.393 0.000 1.128 232 F HN 0.491 nan 8.300 nan 0.000 0.466 233 Y N 1.337 122.016 120.300 0.632 0.000 2.429 233 Y HA 0.689 5.238 4.550 -0.000 0.000 0.342 233 Y C -0.138 176.103 175.900 0.569 0.000 1.004 233 Y CA -1.194 57.225 58.100 0.531 0.000 1.075 233 Y CB 2.045 40.765 38.460 0.434 0.000 1.214 233 Y HN 0.646 nan 8.280 nan 0.000 0.455 234 A N 4.929 128.160 122.820 0.685 0.000 2.311 234 A HA 0.744 5.063 4.320 -0.000 0.000 0.306 234 A C -1.352 176.527 177.584 0.493 0.000 1.189 234 A CA -0.654 51.754 52.037 0.618 0.000 0.791 234 A CB 0.356 19.770 19.000 0.689 0.000 1.172 234 A HN 0.761 nan 8.150 nan 0.000 0.481 235 L N 1.865 123.392 121.223 0.506 0.000 2.309 235 L HA 0.506 4.846 4.340 -0.000 0.000 0.282 235 L C 0.724 177.890 176.870 0.494 0.000 1.036 235 L CA -0.914 54.215 54.840 0.482 0.000 0.806 235 L CB 1.395 43.766 42.059 0.521 0.000 1.220 235 L HN 0.982 nan 8.230 nan 0.000 0.429 236 K N 1.560 122.150 120.400 0.316 0.000 3.150 236 K HA -0.139 4.181 4.320 -0.000 0.000 0.267 236 K C -0.979 175.736 176.600 0.191 0.000 1.028 236 K CA -0.131 56.239 56.287 0.138 0.000 0.753 236 K CB -0.692 31.710 32.500 -0.163 0.000 1.288 236 K HN 0.384 nan 8.250 nan 0.000 0.473 237 V N 2.650 122.666 119.914 0.170 0.000 2.455 237 V HA 0.216 4.336 4.120 -0.000 0.000 0.273 237 V C -1.311 174.834 176.094 0.086 0.000 1.045 237 V CA -1.041 61.313 62.300 0.090 0.000 0.976 237 V CB 0.724 32.550 31.823 0.007 0.000 0.993 237 V HN 0.319 nan 8.190 nan 0.000 0.475 238 P HA 0.189 nan 4.420 nan 0.000 0.272 238 P C 0.543 177.885 177.300 0.071 0.000 1.223 238 P CA -0.421 62.731 63.100 0.087 0.000 0.784 238 P CB 1.100 32.865 31.700 0.108 0.000 0.923 239 K N 1.673 122.103 120.400 0.050 0.000 2.152 239 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 239 K C 1.358 177.990 176.600 0.053 0.000 1.048 239 K CA 1.873 58.185 56.287 0.040 0.000 0.933 239 K CB -0.418 32.096 32.500 0.023 0.000 0.721 239 K HN 0.573 nan 8.250 nan 0.000 0.447 240 N N 0.101 118.839 118.700 0.063 0.000 2.461 240 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 240 N C 0.831 176.401 175.510 0.101 0.000 1.134 240 N CA 0.786 53.879 53.050 0.071 0.000 0.878 240 N CB 0.246 38.770 38.487 0.061 0.000 0.972 240 N HN 0.034 nan 8.380 nan 0.000 0.456 241 A N -0.120 122.775 122.820 0.125 0.000 2.508 241 A HA 0.371 4.690 4.320 -0.000 0.000 0.257 241 A C 0.373 178.094 177.584 0.228 0.000 1.226 241 A CA -0.555 51.592 52.037 0.184 0.000 0.947 241 A CB -0.030 19.111 19.000 0.236 0.000 1.079 241 A HN 0.202 nan 8.150 nan 0.000 0.531 242 L N 2.083 123.392 121.223 0.142 0.000 2.514 242 L HA 0.136 4.476 4.340 -0.000 0.000 0.280 242 L C -1.574 175.357 176.870 0.100 0.000 1.223 242 L CA -1.214 53.678 54.840 0.086 0.000 0.864 242 L CB 0.303 42.379 42.059 0.029 0.000 1.118 242 L HN 0.233 nan 8.230 nan 0.000 0.494 243 P HA 0.061 nan 4.420 nan 0.000 0.277 243 P C -0.805 176.499 177.300 0.006 0.000 1.276 243 P CA -0.726 62.294 63.100 -0.133 0.000 0.788 243 P CB 0.402 31.856 31.700 -0.410 0.000 1.114 244 R N 0.800 121.343 120.500 0.072 0.000 2.484 244 R HA 0.208 4.547 4.340 -0.000 0.000 0.293 244 R C -0.098 176.223 176.300 0.035 0.000 1.023 244 R CA 0.382 56.524 56.100 0.070 0.000 1.037 244 R CB -1.576 28.785 30.300 0.101 0.000 0.951 244 R HN 0.519 nan 8.270 nan 0.000 0.418 245 I N 1.405 121.979 120.570 0.005 0.000 2.785 245 I HA 0.626 4.796 4.170 -0.000 0.000 0.302 245 I C -2.179 173.932 176.117 -0.009 0.000 1.069 245 I CA -3.084 58.196 61.300 -0.033 0.000 1.045 245 I CB 2.108 40.073 38.000 -0.059 0.000 1.236 245 I HN 0.449 nan 8.210 nan 0.000 0.429 246 P HA 0.073 nan 4.420 nan 0.000 0.266 246 P C 1.018 178.317 177.300 -0.002 0.000 1.195 246 P CA -0.060 63.036 63.100 -0.007 0.000 0.768 246 P CB 0.704 32.392 31.700 -0.020 0.000 0.838 247 T N 0.375 114.932 114.554 0.005 0.000 2.849 247 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 247 T C 1.713 176.419 174.700 0.009 0.000 1.066 247 T CA 1.090 63.195 62.100 0.008 0.000 1.130 247 T CB -0.319 68.554 68.868 0.008 0.000 0.864 247 T HN 0.322 nan 8.240 nan 0.000 0.481 248 R N 0.245 120.746 120.500 0.001 0.000 2.115 248 R HA 0.045 4.385 4.340 -0.000 0.000 0.230 248 R C 2.203 178.521 176.300 0.030 0.000 1.111 248 R CA 1.016 57.118 56.100 0.002 0.000 0.976 248 R CB -0.194 30.091 30.300 -0.026 0.000 0.870 248 R HN 0.368 nan 8.270 nan 0.000 0.445 249 I N 0.703 121.284 120.570 0.018 0.000 2.353 249 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 249 I C 2.460 178.637 176.117 0.101 0.000 1.119 249 I CA 1.191 62.528 61.300 0.062 0.000 1.417 249 I CB -1.374 36.621 38.000 -0.008 0.000 1.078 249 I HN 0.211 nan 8.210 nan 0.000 0.421 250 A N 0.985 123.832 122.820 0.045 0.000 1.877 250 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 250 A C 2.546 180.147 177.584 0.029 0.000 1.186 250 A CA 1.854 53.909 52.037 0.031 0.000 0.620 250 A CB -0.706 18.303 19.000 0.015 0.000 0.822 250 A HN 0.321 nan 8.150 nan 0.000 0.443 251 R N -1.582 118.938 120.500 0.034 0.000 2.083 251 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 251 R C 1.996 178.312 176.300 0.026 0.000 1.137 251 R CA 1.992 58.103 56.100 0.019 0.000 0.951 251 R CB -0.533 29.779 30.300 0.019 0.000 0.851 251 R HN 0.525 nan 8.270 nan 0.000 0.434 252 F N 1.183 121.090 119.950 -0.072 0.000 2.091 252 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 252 F C 1.707 177.454 175.800 -0.088 0.000 1.103 252 F CA 1.652 59.596 58.000 -0.093 0.000 1.228 252 F CB -0.332 38.623 39.000 -0.074 0.000 0.984 252 F HN 0.015 nan 8.300 nan 0.000 0.477 253 L N -0.111 121.021 121.223 -0.152 0.000 2.201 253 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 253 L C 2.363 179.108 176.870 -0.207 0.000 1.105 253 L CA 1.513 56.212 54.840 -0.235 0.000 0.775 253 L CB -0.665 41.370 42.059 -0.040 0.000 0.913 253 L HN 0.200 nan 8.230 nan 0.000 0.440 254 E N 0.209 120.323 120.200 -0.143 0.000 2.112 254 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 254 E C 1.947 178.454 176.600 -0.155 0.000 0.979 254 E CA 1.493 57.823 56.400 -0.116 0.000 0.814 254 E CB 0.130 29.790 29.700 -0.067 0.000 0.762 254 E HN 0.336 nan 8.360 nan 0.000 0.460 255 V N -2.118 117.673 119.914 -0.204 0.000 3.307 255 V HA 0.469 4.589 4.120 -0.000 0.000 0.253 255 V C 1.028 176.926 176.094 -0.328 0.000 1.149 255 V CA 0.234 62.406 62.300 -0.213 0.000 1.112 255 V CB -0.346 31.379 31.823 -0.164 0.000 0.777 255 V HN 0.221 nan 8.190 nan 0.000 0.464 256 A N 3.740 126.250 122.820 -0.517 0.000 2.409 256 A HA 0.640 4.959 4.320 -0.000 0.000 0.267 256 A C -2.192 175.166 177.584 -0.378 0.000 1.127 256 A CA -1.263 50.331 52.037 -0.739 0.000 0.795 256 A CB -0.369 17.917 19.000 -1.190 0.000 1.061 256 A HN 0.487 nan 8.150 nan 0.000 0.502 257 P HA 0.225 nan 4.420 nan 0.000 0.279 257 P C -0.452 176.979 177.300 0.218 0.000 1.239 257 P CA -0.131 62.979 63.100 0.018 0.000 0.789 257 P CB 1.514 33.272 31.700 0.098 0.000 0.933 258 S N 1.353 117.030 115.700 -0.038 0.000 2.519 258 S HA 0.347 4.817 4.470 -0.000 0.000 0.309 258 S C 0.287 174.733 174.600 -0.257 0.000 1.100 258 S CA -0.486 57.702 58.200 -0.020 0.000 1.059 258 S CB 0.219 63.425 63.200 0.010 0.000 1.008 258 S HN 0.394 nan 8.310 nan 0.000 0.478 259 H N 2.001 121.070 119.070 -0.001 0.000 2.755 259 H HA 0.272 4.827 4.556 -0.000 0.000 0.273 259 H C -0.467 174.819 175.328 -0.071 0.000 1.055 259 H CA -0.275 55.731 56.048 -0.069 0.000 1.191 259 H CB 0.292 29.949 29.762 -0.175 0.000 1.536 259 H HN 0.525 nan 8.280 nan 0.000 0.529 260 D N 0.516 120.929 120.400 0.020 0.000 2.372 260 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 260 D C 1.649 177.947 176.300 -0.004 0.000 1.121 260 D CA -0.070 53.929 54.000 -0.003 0.000 0.898 260 D CB 2.303 43.094 40.800 -0.015 0.000 1.202 260 D HN -0.151 nan 8.370 nan 0.000 0.428 261 V N 1.690 121.598 119.914 -0.010 0.000 2.252 261 V HA -0.211 3.908 4.120 -0.000 0.000 0.249 261 V C 1.285 177.369 176.094 -0.018 0.000 1.056 261 V CA 2.514 64.808 62.300 -0.011 0.000 1.022 261 V CB -0.711 31.104 31.823 -0.013 0.000 0.641 261 V HN 0.729 nan 8.190 nan 0.000 0.445 262 E N 0.714 120.895 120.200 -0.030 0.000 2.073 262 E HA 0.389 4.739 4.350 -0.000 0.000 0.269 262 E C -0.049 176.521 176.600 -0.050 0.000 0.917 262 E CA -0.474 55.899 56.400 -0.046 0.000 0.757 262 E CB 0.524 30.182 29.700 -0.070 0.000 1.111 262 E HN 0.606 nan 8.360 nan 0.000 0.410 263 E N 0.818 120.996 120.200 -0.036 0.000 2.413 263 E HA 0.214 4.564 4.350 -0.000 0.000 0.263 263 E C -0.753 175.827 176.600 -0.034 0.000 1.015 263 E CA -0.148 56.238 56.400 -0.024 0.000 0.916 263 E CB 0.737 30.428 29.700 -0.015 0.000 0.947 263 E HN 0.609 nan 8.360 nan 0.000 0.440 264 C N 6.333 125.628 119.300 -0.009 0.000 2.478 264 C HA 0.437 4.896 4.460 -0.000 0.000 0.334 264 C C -1.293 173.731 174.990 0.057 0.000 1.106 264 C CA -0.846 58.171 59.018 -0.002 0.000 1.363 264 C CB -0.433 27.297 27.740 -0.016 0.000 1.941 264 C HN 0.722 nan 8.230 nan 0.000 0.436 265 N N 3.906 122.648 118.700 0.070 0.000 2.399 265 N HA 0.620 5.360 4.740 -0.000 0.000 0.295 265 N C -0.866 174.728 175.510 0.140 0.000 1.048 265 N CA -0.257 52.855 53.050 0.102 0.000 0.886 265 N CB 2.228 40.759 38.487 0.073 0.000 1.185 265 N HN 0.460 nan 8.380 nan 0.000 0.487 266 V N 2.651 122.667 119.914 0.170 0.000 2.555 266 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 266 V C -0.281 175.901 176.094 0.147 0.000 1.038 266 V CA -0.747 61.680 62.300 0.212 0.000 0.887 266 V CB 2.084 34.062 31.823 0.259 0.000 0.991 266 V HN 0.472 nan 8.190 nan 0.000 0.434 267 I N 3.366 123.989 120.570 0.089 0.000 2.436 267 I HA 0.622 4.792 4.170 -0.000 0.000 0.289 267 I C 0.458 176.440 176.117 -0.223 0.000 1.010 267 I CA -0.169 61.016 61.300 -0.191 0.000 1.098 267 I CB 1.642 39.345 38.000 -0.496 0.000 1.266 267 I HN 0.733 nan 8.210 nan 0.000 0.434 268 G N 5.866 114.460 108.800 -0.343 0.000 2.461 268 G HA2 0.495 4.455 3.960 -0.000 0.000 0.323 268 G HA3 0.495 4.455 3.960 -0.000 0.000 0.323 268 G C -1.440 173.187 174.900 -0.456 0.000 1.229 268 G CA -0.415 44.391 45.100 -0.491 0.000 0.941 268 G HN 0.492 nan 8.290 nan 0.000 0.477 269 W N 2.528 123.717 121.300 -0.186 0.000 2.283 269 W HA 0.433 5.093 4.660 -0.000 0.000 0.317 269 W C 0.168 176.429 176.519 -0.430 0.000 1.042 269 W CA -0.732 56.466 57.345 -0.245 0.000 1.348 269 W CB 1.825 31.294 29.460 0.015 0.000 1.216 269 W HN 0.445 nan 8.180 nan 0.000 0.404 270 S N 3.867 119.253 115.700 -0.523 0.000 2.457 270 S HA 0.680 5.150 4.470 -0.000 0.000 0.289 270 S C -0.972 173.150 174.600 -0.796 0.000 1.163 270 S CA -0.298 57.535 58.200 -0.612 0.000 1.078 270 S CB 0.279 62.919 63.200 -0.933 0.000 0.987 270 S HN 0.243 nan 8.310 nan 0.000 0.482 271 F N 2.385 122.235 119.950 -0.166 0.000 2.520 271 F HA 0.777 5.304 4.527 -0.000 0.000 0.322 271 F C 0.784 176.448 175.800 -0.225 0.000 1.103 271 F CA -0.523 57.395 58.000 -0.136 0.000 0.926 271 F CB 2.516 41.482 39.000 -0.057 0.000 1.154 271 F HN 0.761 nan 8.300 nan 0.000 0.453 272 G N 1.530 110.322 108.800 -0.013 0.000 2.616 272 G HA2 0.274 4.234 3.960 -0.000 0.000 0.294 272 G HA3 0.274 4.234 3.960 -0.000 0.000 0.294 272 G C -0.316 174.580 174.900 -0.007 0.000 1.489 272 G CA -0.953 44.117 45.100 -0.049 0.000 0.836 272 G HN 0.669 nan 8.290 nan 0.000 0.527 273 R N 0.277 120.769 120.500 -0.012 0.000 2.105 273 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 273 R C 2.481 178.795 176.300 0.024 0.000 1.135 273 R CA 2.518 58.623 56.100 0.008 0.000 0.967 273 R CB -0.128 30.170 30.300 -0.003 0.000 0.861 273 R HN 0.588 nan 8.270 nan 0.000 0.442 274 S N -1.210 114.504 115.700 0.024 0.000 2.562 274 S HA 0.179 4.649 4.470 -0.000 0.000 0.221 274 S C 0.442 175.078 174.600 0.060 0.000 0.975 274 S CA 0.324 58.546 58.200 0.036 0.000 0.918 274 S CB 0.542 63.760 63.200 0.029 0.000 0.772 274 S HN 0.576 nan 8.310 nan 0.000 0.531 275 G N 0.397 109.237 108.800 0.067 0.000 2.351 275 G HA2 0.222 4.182 3.960 -0.000 0.000 0.472 275 G HA3 0.222 4.182 3.960 -0.000 0.000 0.472 275 G C -1.938 173.004 174.900 0.071 0.000 1.570 275 G CA -0.902 44.251 45.100 0.088 0.000 0.921 275 G HN 0.166 nan 8.290 nan 0.000 0.674 276 D N 0.020 120.452 120.400 0.053 0.000 2.329 276 D HA 0.701 5.340 4.640 -0.000 0.000 0.246 276 D C 0.293 176.577 176.300 -0.026 0.000 1.111 276 D CA 0.784 54.735 54.000 -0.081 0.000 0.941 276 D CB 1.199 41.990 40.800 -0.015 0.000 1.169 276 D HN 0.702 nan 8.370 nan 0.000 0.441 277 Y N -3.037 117.171 120.300 -0.153 0.000 2.750 277 Y HA 0.557 5.107 4.550 -0.000 0.000 0.335 277 Y C -1.625 174.147 175.900 -0.215 0.000 1.252 277 Y CA -1.314 56.700 58.100 -0.144 0.000 1.064 277 Y CB 0.535 38.931 38.460 -0.106 0.000 1.321 277 Y HN 0.068 nan 8.280 nan 0.000 0.451 278 V N 2.123 122.069 119.914 0.052 0.000 2.459 278 V HA 0.471 4.590 4.120 -0.000 0.000 0.295 278 V C -0.526 175.548 176.094 -0.032 0.000 1.029 278 V CA -1.138 61.078 62.300 -0.139 0.000 0.874 278 V CB 1.448 33.114 31.823 -0.261 0.000 0.985 278 V HN 0.694 nan 8.190 nan 0.000 0.438 279 K N 3.034 123.384 120.400 -0.084 0.000 2.123 279 K HA 0.868 5.188 4.320 -0.000 0.000 0.259 279 K C -0.446 176.108 176.600 -0.077 0.000 0.960 279 K CA -0.447 55.824 56.287 -0.026 0.000 0.872 279 K CB 2.121 34.668 32.500 0.078 0.000 1.079 279 K HN 0.795 nan 8.250 nan 0.000 0.440 280 A N 2.420 125.202 122.820 -0.063 0.000 2.414 280 A HA 0.466 4.786 4.320 -0.000 0.000 0.306 280 A C -1.233 176.442 177.584 0.151 0.000 1.054 280 A CA -0.814 51.249 52.037 0.044 0.000 0.724 280 A CB 1.130 20.193 19.000 0.105 0.000 1.267 280 A HN 0.765 nan 8.150 nan 0.000 0.418 281 E N 0.510 120.868 120.200 0.264 0.000 2.312 281 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 281 E C -0.838 175.968 176.600 0.344 0.000 0.894 281 E CA -0.918 55.670 56.400 0.314 0.000 0.773 281 E CB 2.800 32.603 29.700 0.171 0.000 1.241 281 E HN 0.572 nan 8.360 nan 0.000 0.432 282 R N 1.147 121.861 120.500 0.357 0.000 2.522 282 R HA 0.216 4.555 4.340 -0.000 0.000 0.283 282 R C -0.896 175.540 176.300 0.227 0.000 1.074 282 R CA -0.408 55.831 56.100 0.231 0.000 0.925 282 R CB 1.499 31.850 30.300 0.086 0.000 1.205 282 R HN 0.774 nan 8.270 nan 0.000 0.436 283 S N 3.051 118.832 115.700 0.135 0.000 2.558 283 S HA -0.050 4.419 4.470 -0.000 0.000 0.287 283 S C 0.047 174.750 174.600 0.171 0.000 1.321 283 S CA -0.139 58.118 58.200 0.095 0.000 1.048 283 S CB 0.781 64.011 63.200 0.049 0.000 0.844 283 S HN 0.704 nan 8.310 nan 0.000 0.512 284 Y N 2.288 122.542 120.300 -0.077 0.000 3.059 284 Y HA 0.304 4.854 4.550 -0.001 0.000 0.212 284 Y C 0.762 176.670 175.900 0.014 0.000 0.947 284 Y CA 1.067 59.129 58.100 -0.062 0.000 1.571 284 Y CB 0.116 38.357 38.460 -0.365 0.000 1.432 284 Y HN 1.035 nan 8.280 nan 0.000 0.450 285 T N -2.670 111.790 114.554 -0.157 0.000 2.864 285 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 285 T C 0.543 175.194 174.700 -0.081 0.000 1.166 285 T CA -0.532 61.456 62.100 -0.187 0.000 1.007 285 T CB 1.261 69.953 68.868 -0.294 0.000 1.219 285 T HN 1.106 nan 8.240 nan 0.000 0.506 286 G N 1.293 110.054 108.800 -0.065 0.000 2.143 286 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 286 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 286 G C 0.303 175.172 174.900 -0.052 0.000 0.981 286 G CA 0.425 45.493 45.100 -0.054 0.000 0.665 286 G HN 1.774 nan 8.290 nan 0.000 0.528 287 N N -1.435 117.236 118.700 -0.048 0.000 2.688 287 N HA -0.161 4.578 4.740 -0.000 0.000 0.261 287 N C 1.128 176.602 175.510 -0.059 0.000 1.116 287 N CA 1.523 54.544 53.050 -0.049 0.000 0.689 287 N CB -1.400 37.058 38.487 -0.048 0.000 0.882 287 N HN 0.748 nan 8.380 nan 0.000 0.554 288 M N 1.014 120.590 119.600 -0.040 0.000 2.082 288 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 288 M C 1.914 178.191 176.300 -0.039 0.000 1.069 288 M CA 2.608 57.894 55.300 -0.024 0.000 1.102 288 M CB -0.219 32.392 32.600 0.017 0.000 1.336 288 M HN 0.509 nan 8.290 nan 0.000 0.404 289 A N -0.175 122.625 122.820 -0.034 0.000 1.917 289 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 289 A C 2.013 179.641 177.584 0.073 0.000 1.182 289 A CA 2.145 54.172 52.037 -0.017 0.000 0.633 289 A CB -1.015 17.878 19.000 -0.179 0.000 0.819 289 A HN 0.727 nan 8.150 nan 0.000 0.448 290 E N -0.349 119.838 120.200 -0.022 0.000 2.047 290 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 290 E C 1.943 178.451 176.600 -0.153 0.000 0.987 290 E CA 1.185 57.559 56.400 -0.044 0.000 0.799 290 E CB -0.144 29.520 29.700 -0.059 0.000 0.752 290 E HN 0.551 nan 8.360 nan 0.000 0.449 291 I N 0.970 121.368 120.570 -0.287 0.000 2.179 291 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 291 I C 2.479 178.061 176.117 -0.891 0.000 1.088 291 I CA 0.871 61.773 61.300 -0.663 0.000 1.357 291 I CB -0.839 36.687 38.000 -0.790 0.000 1.051 291 I HN 0.215 nan 8.210 nan 0.000 0.409 292 L N 0.977 121.898 121.223 -0.503 0.000 2.046 292 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 292 L C 2.719 179.504 176.870 -0.143 0.000 1.077 292 L CA 1.983 56.658 54.840 -0.276 0.000 0.747 292 L CB -1.268 40.852 42.059 0.102 0.000 0.896 292 L HN 0.182 nan 8.230 nan 0.000 0.432 293 A N -0.706 122.110 122.820 -0.007 0.000 1.930 293 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 293 A C 2.409 179.974 177.584 -0.031 0.000 1.175 293 A CA 1.451 53.485 52.037 -0.004 0.000 0.627 293 A CB -1.223 17.889 19.000 0.187 0.000 0.815 293 A HN 0.428 nan 8.150 nan 0.000 0.443 294 G N -1.598 107.144 108.800 -0.097 0.000 2.432 294 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 294 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 294 G C 1.098 176.024 174.900 0.044 0.000 1.135 294 G CA 0.763 45.828 45.100 -0.060 0.000 0.767 294 G HN 0.596 nan 8.290 nan 0.000 0.550 295 W N 0.327 121.493 121.300 -0.223 0.000 2.961 295 W HA 0.158 4.818 4.660 -0.000 0.000 0.240 295 W C 1.202 177.626 176.519 -0.160 0.000 1.305 295 W CA -0.267 56.895 57.345 -0.304 0.000 1.465 295 W CB -1.040 28.206 29.460 -0.358 0.000 1.135 295 W HN 0.376 nan 8.180 nan 0.000 0.688 296 N N -1.075 117.653 118.700 0.047 0.000 2.747 296 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 296 N C -0.365 174.939 175.510 -0.344 0.000 1.107 296 N CA 0.619 53.625 53.050 -0.074 0.000 0.707 296 N CB -1.627 36.845 38.487 -0.026 0.000 1.054 296 N HN -0.109 nan 8.380 nan 0.000 0.555 297 C N 0.626 119.767 119.300 -0.265 0.000 2.657 297 C HA 0.416 4.876 4.460 -0.000 0.000 0.404 297 C C 0.539 175.195 174.990 -0.558 0.000 1.291 297 C CA -0.301 58.475 59.018 -0.403 0.000 2.218 297 C CB -0.702 26.929 27.740 -0.181 0.000 2.687 297 C HN 0.284 nan 8.230 nan 0.000 0.634 298 F N 1.745 121.569 119.950 -0.211 0.000 2.443 298 F HA 0.610 5.136 4.527 -0.000 0.000 0.335 298 F C 0.011 175.744 175.800 -0.113 0.000 1.104 298 F CA -1.125 56.747 58.000 -0.215 0.000 1.013 298 F CB 0.257 39.252 39.000 -0.009 0.000 1.136 298 F HN 0.321 nan 8.300 nan 0.000 0.470 299 F N 0.800 120.965 119.950 0.359 0.000 2.432 299 F HA 0.262 4.789 4.527 -0.000 0.000 0.329 299 F C 0.852 176.823 175.800 0.285 0.000 1.076 299 F CA -1.190 56.983 58.000 0.288 0.000 1.018 299 F CB 0.403 39.532 39.000 0.215 0.000 1.201 299 F HN 0.450 nan 8.300 nan 0.000 0.489 300 H N 1.049 120.383 119.070 0.440 0.000 3.094 300 H HA 0.161 4.717 4.556 -0.000 0.000 0.320 300 H C 1.155 176.620 175.328 0.229 0.000 1.000 300 H CA 1.512 57.748 56.048 0.314 0.000 1.413 300 H CB 0.389 30.339 29.762 0.314 0.000 1.405 300 H HN 0.886 nan 8.280 nan 0.000 0.586 301 G N 3.944 112.539 108.800 -0.342 0.000 2.176 301 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.253 301 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.253 301 G C 0.128 174.992 174.900 -0.060 0.000 0.979 301 G CA 0.478 45.411 45.100 -0.279 0.000 0.641 301 G HN 0.667 nan 8.290 nan 0.000 0.530 302 E N 0.116 120.336 120.200 0.032 0.000 2.285 302 E HA 0.418 4.768 4.350 -0.000 0.000 0.254 302 E C 0.190 176.774 176.600 -0.026 0.000 1.011 302 E CA -0.939 55.489 56.400 0.047 0.000 0.873 302 E CB 0.717 30.505 29.700 0.147 0.000 1.229 302 E HN 0.171 nan 8.360 nan 0.000 0.422 303 E N 0.814 120.978 120.200 -0.060 0.000 3.072 303 E HA -0.134 4.216 4.350 -0.000 0.000 0.241 303 E C -0.582 175.779 176.600 -0.398 0.000 0.962 303 E CA 0.413 56.709 56.400 -0.173 0.000 0.955 303 E CB -0.011 29.616 29.700 -0.122 0.000 0.899 303 E HN 0.713 nan 8.360 nan 0.000 0.547 304 G N 5.150 113.643 108.800 -0.513 0.000 4.716 304 G HA2 0.108 4.068 3.960 -0.000 0.000 0.282 304 G HA3 0.108 4.068 3.960 -0.000 0.000 0.282 304 G C 0.104 174.497 174.900 -0.845 0.000 1.173 304 G CA -0.518 44.026 45.100 -0.927 0.000 0.913 304 G HN 0.423 nan 8.290 nan 0.000 0.566 305 R N 0.924 120.925 120.500 -0.832 0.000 2.338 305 R HA 0.358 4.698 4.340 -0.000 0.000 0.317 305 R C -1.506 174.464 176.300 -0.549 0.000 0.968 305 R CA -0.629 55.146 56.100 -0.543 0.000 0.849 305 R CB 1.072 31.092 30.300 -0.466 0.000 1.128 305 R HN 0.048 nan 8.270 nan 0.000 0.448 306 D N 3.122 123.411 120.400 -0.184 0.000 2.428 306 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 306 D C 0.523 176.742 176.300 -0.135 0.000 1.123 306 D CA -0.187 53.831 54.000 0.030 0.000 0.869 306 D CB 0.626 41.551 40.800 0.208 0.000 1.032 306 D HN 0.652 nan 8.370 nan 0.000 0.506 307 H N 2.420 121.523 119.070 0.055 0.000 2.357 307 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 307 H C 0.829 176.161 175.328 0.008 0.000 1.082 307 H CA 0.917 56.977 56.048 0.020 0.000 1.342 307 H CB 0.448 30.216 29.762 0.011 0.000 1.389 307 H HN 0.515 nan 8.280 nan 0.000 0.511 308 D N 0.858 121.319 120.400 0.101 0.000 2.123 308 D HA -0.128 4.511 4.640 -0.000 0.000 0.196 308 D C 2.392 178.668 176.300 -0.040 0.000 0.992 308 D CA 0.464 54.475 54.000 0.020 0.000 0.833 308 D CB -0.460 40.332 40.800 -0.013 0.000 0.954 308 D HN 0.175 nan 8.370 nan 0.000 0.455 309 L N 1.073 122.261 121.223 -0.059 0.000 2.079 309 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 309 L C 2.206 179.079 176.870 0.005 0.000 1.081 309 L CA 1.671 56.448 54.840 -0.104 0.000 0.752 309 L CB -0.197 41.833 42.059 -0.048 0.000 0.896 309 L HN -0.145 nan 8.230 nan 0.000 0.433 310 R N -0.927 119.594 120.500 0.035 0.000 2.073 310 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 310 R C 2.289 178.634 176.300 0.074 0.000 1.120 310 R CA 1.043 57.185 56.100 0.069 0.000 0.967 310 R CB -0.563 29.767 30.300 0.050 0.000 0.862 310 R HN 0.493 nan 8.270 nan 0.000 0.436 311 A N 0.973 123.825 122.820 0.054 0.000 2.024 311 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 311 A C 2.023 179.616 177.584 0.015 0.000 1.164 311 A CA 1.277 53.335 52.037 0.035 0.000 0.643 311 A CB -0.434 18.581 19.000 0.025 0.000 0.806 311 A HN 0.196 nan 8.150 nan 0.000 0.451 312 L N -1.660 119.554 121.223 -0.015 0.000 2.209 312 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 312 L C 1.639 178.505 176.870 -0.006 0.000 1.094 312 L CA 0.100 54.914 54.840 -0.044 0.000 0.790 312 L CB -0.487 41.482 42.059 -0.150 0.000 0.932 312 L HN 0.405 nan 8.230 nan 0.000 0.447 313 H N 0.000 119.088 119.070 0.030 0.000 2.539 313 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 313 H CA 0.000 56.086 56.048 0.064 0.000 1.023 313 H CB 0.000 29.797 29.762 0.059 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496