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 3c5h_1_A DATA FIRST_RESID 5 DATA SEQUENCE RENLYFQGTY NISVVGLSGT EKEKGQCGIG KSCLCNRFVR PSADEFHLDH DATA SEQUENCE TSVLSTSDFG GRVVNNDHFL YWGEVSXXXX XXXXXKMHIV EQTEFIDDQT DATA SEQUENCE FQPHRSTALQ PYIKRAAATK LASAEKLMYF CTDQLGLEQD FEQKQMPDGK DATA SEQUENCE LLVDGFLLGI DVSRXXXXNF DDQLKFVSNL YNQLAKTKKP IVVVLTKCDE DATA SEQUENCE GVERYIRDAH TFALSKKNLQ VVETSARSNV NVDLAFSTLV QLIDK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.005 0.000 0.893 5 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 5 R CB 0.000 30.300 30.300 0.001 0.000 0.687 6 E N 0.387 120.585 120.200 -0.005 0.000 2.274 6 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 6 E C 0.944 177.546 176.600 0.004 0.000 0.996 6 E CA 1.874 58.272 56.400 -0.004 0.000 0.840 6 E CB 0.004 29.701 29.700 -0.004 0.000 0.772 6 E HN 0.606 nan 8.360 nan 0.000 0.491 7 N N -0.004 118.702 118.700 0.010 0.000 2.463 7 N HA 0.125 4.865 4.740 -0.001 0.000 0.181 7 N C 0.398 175.927 175.510 0.032 0.000 1.078 7 N CA 0.237 53.298 53.050 0.018 0.000 0.902 7 N CB -0.144 38.353 38.487 0.016 0.000 0.970 7 N HN 0.376 nan 8.380 nan 0.000 0.451 8 L N 0.049 121.294 121.223 0.036 0.000 2.436 8 L HA 0.067 4.407 4.340 -0.001 0.000 0.265 8 L C 1.539 178.448 176.870 0.066 0.000 1.168 8 L CA -0.463 54.416 54.840 0.065 0.000 0.815 8 L CB 0.454 42.556 42.059 0.072 0.000 1.109 8 L HN 0.044 nan 8.230 nan 0.000 0.462 9 Y N 2.470 122.737 120.300 -0.056 0.000 2.089 9 Y HA -0.089 4.461 4.550 -0.001 0.000 0.282 9 Y C 0.551 176.346 175.900 -0.176 0.000 1.139 9 Y CA 1.207 59.202 58.100 -0.175 0.000 1.123 9 Y CB 0.136 38.414 38.460 -0.303 0.000 0.980 9 Y HN 0.241 nan 8.280 nan 0.000 0.493 10 F N 1.197 121.187 119.950 0.068 0.000 2.427 10 F HA 0.249 4.776 4.527 -0.001 0.000 0.346 10 F C 1.196 177.025 175.800 0.050 0.000 1.120 10 F CA -1.145 56.892 58.000 0.061 0.000 1.033 10 F CB 1.503 40.609 39.000 0.177 0.000 1.126 10 F HN 0.150 nan 8.300 nan 0.000 0.462 11 Q N 1.920 121.827 119.800 0.178 0.000 2.369 11 Q HA 0.185 4.525 4.340 -0.001 0.000 0.206 11 Q C 1.538 177.456 176.000 -0.136 0.000 0.963 11 Q CA 1.020 56.790 55.803 -0.055 0.000 0.894 11 Q CB 0.133 28.749 28.738 -0.204 0.000 0.965 11 Q HN 0.972 nan 8.270 nan 0.000 0.475 12 G N 0.359 109.118 108.800 -0.068 0.000 2.498 12 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.229 12 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.229 12 G C 0.389 175.264 174.900 -0.042 0.000 1.156 12 G CA 0.543 45.672 45.100 0.048 0.000 0.680 12 G HN 0.447 nan 8.290 nan 0.000 0.512 13 T N 0.728 115.090 114.554 -0.320 0.000 2.823 13 T HA 0.651 5.000 4.350 -0.001 0.000 0.279 13 T C -1.234 173.138 174.700 -0.547 0.000 0.998 13 T CA -0.193 61.787 62.100 -0.200 0.000 0.994 13 T CB 1.734 70.588 68.868 -0.023 0.000 0.960 13 T HN 0.329 nan 8.240 nan 0.000 0.448 14 Y N 1.826 122.182 120.300 0.093 0.000 2.327 14 Y HA 0.377 4.927 4.550 -0.001 0.000 0.325 14 Y C 0.077 176.048 175.900 0.117 0.000 0.999 14 Y CA -1.228 56.918 58.100 0.078 0.000 1.195 14 Y CB 1.182 39.680 38.460 0.063 0.000 1.132 14 Y HN 0.480 nan 8.280 nan 0.000 0.455 15 N N 4.873 123.674 118.700 0.169 0.000 2.426 15 N HA 0.445 5.184 4.740 -0.001 0.000 0.257 15 N C -0.904 174.654 175.510 0.081 0.000 1.002 15 N CA -0.170 52.972 53.050 0.154 0.000 0.942 15 N CB 1.552 40.075 38.487 0.061 0.000 1.112 15 N HN 0.616 nan 8.380 nan 0.000 0.499 16 I N 0.579 121.233 120.570 0.140 0.000 2.406 16 I HA 0.181 4.350 4.170 -0.001 0.000 0.290 16 I C 0.184 176.351 176.117 0.083 0.000 0.999 16 I CA -0.594 60.754 61.300 0.081 0.000 1.124 16 I CB 1.736 39.852 38.000 0.193 0.000 1.289 16 I HN 0.273 nan 8.210 nan 0.000 0.441 17 S N 5.812 121.487 115.700 -0.042 0.000 2.433 17 S HA 0.564 5.034 4.470 -0.001 0.000 0.310 17 S C -0.676 174.026 174.600 0.169 0.000 1.097 17 S CA -0.536 57.702 58.200 0.064 0.000 1.103 17 S CB 0.991 64.178 63.200 -0.022 0.000 0.992 17 S HN 0.311 nan 8.310 nan 0.000 0.469 18 V N 6.483 126.515 119.914 0.196 0.000 2.383 18 V HA 0.601 4.721 4.120 -0.001 0.000 0.275 18 V C 0.213 176.436 176.094 0.216 0.000 1.036 18 V CA -0.415 61.983 62.300 0.164 0.000 0.889 18 V CB 0.888 32.789 31.823 0.129 0.000 0.985 18 V HN 0.791 nan 8.190 nan 0.000 0.459 19 V N 2.323 122.363 119.914 0.211 0.000 3.102 19 V HA 1.166 5.286 4.120 -0.001 0.000 0.312 19 V C -0.038 176.191 176.094 0.226 0.000 1.135 19 V CA -0.012 62.451 62.300 0.270 0.000 1.022 19 V CB 1.814 33.766 31.823 0.215 0.000 1.056 19 V HN 1.245 nan 8.190 nan 0.000 0.436 20 G N 0.652 109.631 108.800 0.298 0.000 2.313 20 G HA2 0.504 4.464 3.960 -0.001 0.000 0.296 20 G HA3 0.504 4.464 3.960 -0.001 0.000 0.296 20 G C -1.456 173.460 174.900 0.027 0.000 1.356 20 G CA -0.535 44.658 45.100 0.155 0.000 0.833 20 G HN 1.680 nan 8.290 nan 0.000 0.552 21 L N 1.052 122.161 121.223 -0.191 0.000 2.640 21 L HA 0.496 4.836 4.340 -0.001 0.000 0.280 21 L C 0.201 176.655 176.870 -0.694 0.000 1.229 21 L CA 0.820 55.197 54.840 -0.771 0.000 0.919 21 L CB -0.120 41.495 42.059 -0.739 0.000 1.168 21 L HN 0.692 nan 8.230 nan 0.000 0.496 22 S N 2.677 117.802 115.700 -0.959 0.000 2.607 22 S HA 0.984 5.453 4.470 -0.001 0.000 0.273 22 S C -0.049 174.213 174.600 -0.563 0.000 1.148 22 S CA -0.223 57.531 58.200 -0.744 0.000 0.833 22 S CB 1.760 64.372 63.200 -0.981 0.000 1.130 22 S HN 1.209 nan 8.310 nan 0.000 0.470 23 G N 0.934 109.540 108.800 -0.325 0.000 2.534 23 G HA2 0.348 4.308 3.960 -0.001 0.000 0.142 23 G HA3 0.348 4.308 3.960 -0.001 0.000 0.142 23 G C -0.448 174.402 174.900 -0.085 0.000 1.178 23 G CA 0.064 45.060 45.100 -0.173 0.000 1.037 23 G HN 1.171 nan 8.290 nan 0.000 0.474 24 T N -0.630 113.891 114.554 -0.054 0.000 2.868 24 T HA 0.457 4.807 4.350 -0.001 0.000 0.292 24 T C 1.376 176.055 174.700 -0.035 0.000 1.028 24 T CA 0.966 63.060 62.100 -0.010 0.000 1.059 24 T CB 1.500 70.369 68.868 0.002 0.000 0.991 24 T HN 0.643 nan 8.240 nan 0.000 0.531 25 E N 1.818 122.013 120.200 -0.009 0.000 2.108 25 E HA -0.212 4.137 4.350 -0.001 0.000 0.203 25 E C 2.811 179.368 176.600 -0.070 0.000 1.022 25 E CA 2.317 58.695 56.400 -0.038 0.000 0.823 25 E CB -1.401 28.265 29.700 -0.057 0.000 0.744 25 E HN 0.911 nan 8.360 nan 0.000 0.456 26 K N 0.983 121.333 120.400 -0.083 0.000 2.026 26 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 26 K C 2.002 178.555 176.600 -0.080 0.000 1.048 26 K CA 1.946 58.183 56.287 -0.083 0.000 0.929 26 K CB -0.917 31.535 32.500 -0.080 0.000 0.713 26 K HN 0.586 nan 8.250 nan 0.000 0.439 27 E N 0.080 120.228 120.200 -0.086 0.000 2.265 27 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 27 E C 1.591 178.099 176.600 -0.154 0.000 0.996 27 E CA 1.098 57.428 56.400 -0.116 0.000 0.832 27 E CB 0.065 29.688 29.700 -0.128 0.000 0.756 27 E HN 0.550 nan 8.360 nan 0.000 0.491 28 K N -0.298 120.023 120.400 -0.133 0.000 2.387 28 K HA 0.126 4.445 4.320 -0.001 0.000 0.198 28 K C 0.727 177.277 176.600 -0.083 0.000 1.022 28 K CA 0.332 56.542 56.287 -0.129 0.000 1.128 28 K CB 0.919 33.351 32.500 -0.113 0.000 0.853 28 K HN 0.145 nan 8.250 nan 0.000 0.523 29 G N 1.571 110.327 108.800 -0.074 0.000 2.321 29 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.287 29 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.287 29 G C 0.480 175.357 174.900 -0.038 0.000 1.018 29 G CA 0.920 45.989 45.100 -0.051 0.000 0.855 29 G HN 0.531 nan 8.290 nan 0.000 0.507 30 Q N -3.754 116.021 119.800 -0.041 0.000 2.481 30 Q HA -0.080 4.259 4.340 -0.001 0.000 0.272 30 Q C 1.417 177.416 176.000 -0.002 0.000 1.157 30 Q CA 2.151 57.941 55.803 -0.023 0.000 0.935 30 Q CB -2.219 26.503 28.738 -0.025 0.000 1.338 30 Q HN 2.407 nan 8.270 nan 0.000 0.494 31 C N -0.027 119.268 119.300 -0.008 0.000 2.982 31 C HA 0.705 5.165 4.460 -0.001 0.000 0.372 31 C C 1.107 176.092 174.990 -0.009 0.000 1.061 31 C CA -0.217 58.806 59.018 0.008 0.000 1.309 31 C CB 0.424 28.172 27.740 0.014 0.000 1.766 31 C HN 1.535 nan 8.230 nan 0.000 0.504 32 G N 3.130 111.934 108.800 0.006 0.000 2.667 32 G HA2 0.385 4.345 3.960 -0.001 0.000 0.250 32 G HA3 0.385 4.345 3.960 -0.001 0.000 0.250 32 G C 0.747 175.644 174.900 -0.005 0.000 1.212 32 G CA 0.093 45.184 45.100 -0.014 0.000 0.874 32 G HN 1.262 nan 8.290 nan 0.000 0.561 33 I N -2.606 117.946 120.570 -0.030 0.000 3.428 33 I HA 0.409 4.579 4.170 -0.001 0.000 0.286 33 I C 1.508 177.642 176.117 0.029 0.000 1.287 33 I CA 0.627 61.917 61.300 -0.016 0.000 1.396 33 I CB 0.376 38.339 38.000 -0.063 0.000 1.062 33 I HN 0.863 nan 8.210 nan 0.000 0.471 34 G N 0.864 109.694 108.800 0.050 0.000 2.175 34 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.182 34 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.182 34 G C 0.855 175.798 174.900 0.071 0.000 1.003 34 G CA 0.176 45.324 45.100 0.080 0.000 0.666 34 G HN 0.419 nan 8.290 nan 0.000 0.506 35 K N 0.742 121.177 120.400 0.057 0.000 2.009 35 K HA -0.064 4.256 4.320 -0.001 0.000 0.210 35 K C 2.612 179.213 176.600 0.002 0.000 1.049 35 K CA 1.820 58.137 56.287 0.051 0.000 0.929 35 K CB -0.338 32.214 32.500 0.088 0.000 0.714 35 K HN 0.276 nan 8.250 nan 0.000 0.440 36 S N 0.819 116.553 115.700 0.056 0.000 2.356 36 S HA -0.156 4.314 4.470 -0.001 0.000 0.223 36 S C 2.266 176.730 174.600 -0.228 0.000 1.032 36 S CA 1.269 59.471 58.200 0.002 0.000 1.005 36 S CB -0.367 62.964 63.200 0.218 0.000 0.867 36 S HN 0.372 nan 8.310 nan 0.000 0.449 37 C N 0.964 120.296 119.300 0.054 0.000 2.435 37 C HA 0.060 4.519 4.460 -0.001 0.000 0.279 37 C C 2.490 177.594 174.990 0.191 0.000 1.321 37 C CA 0.247 59.380 59.018 0.191 0.000 1.752 37 C CB -1.379 26.555 27.740 0.323 0.000 1.959 37 C HN 0.538 nan 8.230 nan 0.000 0.500 38 L N 0.693 121.958 121.223 0.070 0.000 2.027 38 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 38 L C 2.517 179.404 176.870 0.028 0.000 1.074 38 L CA 2.076 56.972 54.840 0.094 0.000 0.745 38 L CB -0.892 41.219 42.059 0.086 0.000 0.898 38 L HN 0.377 nan 8.230 nan 0.000 0.433 39 C N -0.315 118.818 119.300 -0.277 0.000 2.432 39 C HA -0.176 4.284 4.460 -0.001 0.000 0.277 39 C C 2.652 177.238 174.990 -0.674 0.000 1.249 39 C CA 1.375 60.025 59.018 -0.614 0.000 1.725 39 C CB -1.548 25.303 27.740 -1.483 0.000 2.028 39 C HN 0.752 nan 8.230 nan 0.000 0.477 40 N N 0.173 118.362 118.700 -0.850 0.000 2.104 40 N HA -0.227 4.513 4.740 -0.001 0.000 0.190 40 N C 1.970 177.560 175.510 0.132 0.000 1.024 40 N CA 1.203 54.103 53.050 -0.250 0.000 0.853 40 N CB -0.110 38.399 38.487 0.037 0.000 1.008 40 N HN 0.324 nan 8.380 nan 0.000 0.424 41 R N -0.106 120.532 120.500 0.230 0.000 2.115 41 R HA -0.059 4.281 4.340 -0.001 0.000 0.226 41 R C 1.838 178.174 176.300 0.061 0.000 1.100 41 R CA 1.050 57.255 56.100 0.176 0.000 0.980 41 R CB -0.800 29.530 30.300 0.051 0.000 0.875 41 R HN 0.312 nan 8.270 nan 0.000 0.445 42 F N 0.389 120.256 119.950 -0.140 0.000 2.113 42 F HA -0.125 4.402 4.527 0.000 0.000 0.297 42 F C 1.888 177.532 175.800 -0.259 0.000 1.103 42 F CA 1.792 59.614 58.000 -0.296 0.000 1.248 42 F CB -0.481 38.072 39.000 -0.745 0.000 0.999 42 F HN -0.045 nan 8.300 nan 0.000 0.475 43 V N -1.417 118.299 119.914 -0.329 0.000 2.591 43 V HA 0.093 4.213 4.120 -0.001 0.000 0.249 43 V C 0.772 176.755 176.094 -0.185 0.000 1.053 43 V CA 1.025 63.125 62.300 -0.333 0.000 1.068 43 V CB -0.614 31.142 31.823 -0.111 0.000 0.689 43 V HN 0.274 nan 8.190 nan 0.000 0.462 44 R N 0.924 121.394 120.500 -0.049 0.000 2.818 44 R HA 0.339 4.679 4.340 -0.001 0.000 0.258 44 R C -2.396 173.953 176.300 0.082 0.000 1.797 44 R CA -1.036 55.089 56.100 0.042 0.000 1.532 44 R CB 1.576 31.969 30.300 0.155 0.000 1.413 44 R HN 0.304 nan 8.270 nan 0.000 0.622 45 P HA -0.009 nan 4.420 nan 0.000 0.241 45 P C -0.186 177.119 177.300 0.009 0.000 1.191 45 P CA 0.347 63.446 63.100 -0.001 0.000 0.771 45 P CB 0.407 32.073 31.700 -0.056 0.000 0.929 46 S N 0.515 116.236 115.700 0.035 0.000 2.549 46 S HA 0.261 4.730 4.470 -0.001 0.000 0.286 46 S C 1.774 176.415 174.600 0.069 0.000 1.314 46 S CA 0.108 58.329 58.200 0.035 0.000 1.062 46 S CB 0.811 64.033 63.200 0.037 0.000 0.865 46 S HN 0.139 nan 8.310 nan 0.000 0.498 47 A N 3.107 125.955 122.820 0.045 0.000 1.948 47 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 47 A C 1.980 179.606 177.584 0.071 0.000 1.177 47 A CA 2.305 54.384 52.037 0.069 0.000 0.636 47 A CB -1.633 17.389 19.000 0.037 0.000 0.815 47 A HN 0.962 nan 8.150 nan 0.000 0.449 48 D N -0.860 119.566 120.400 0.044 0.000 2.264 48 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 48 D C 1.731 178.034 176.300 0.005 0.000 0.966 48 D CA 1.289 55.302 54.000 0.022 0.000 0.864 48 D CB -0.369 40.446 40.800 0.025 0.000 0.933 48 D HN 0.760 nan 8.370 nan 0.000 0.499 49 E N -2.183 118.045 120.200 0.046 0.000 2.526 49 E HA 0.212 4.562 4.350 -0.001 0.000 0.208 49 E C -0.482 176.150 176.600 0.053 0.000 0.997 49 E CA -0.609 55.838 56.400 0.079 0.000 0.961 49 E CB 0.619 30.425 29.700 0.177 0.000 1.030 49 E HN 0.556 nan 8.360 nan 0.000 0.483 50 F N 1.764 121.645 119.950 -0.116 0.000 2.411 50 F HA 0.263 4.790 4.527 -0.001 0.000 0.350 50 F C -0.481 175.211 175.800 -0.181 0.000 1.114 50 F CA -0.500 57.476 58.000 -0.041 0.000 1.135 50 F CB 0.445 39.455 39.000 0.016 0.000 1.120 50 F HN -0.118 nan 8.300 nan 0.000 0.495 51 H N 6.158 124.886 119.070 -0.569 0.000 2.489 51 H HA 0.334 4.889 4.556 -0.001 0.000 0.343 51 H C 0.250 175.111 175.328 -0.778 0.000 1.086 51 H CA -0.804 54.936 56.048 -0.514 0.000 1.198 51 H CB 1.721 31.243 29.762 -0.401 0.000 1.490 51 H HN 0.603 nan 8.280 nan 0.000 0.504 52 L N 0.935 121.943 121.223 -0.359 0.000 2.418 52 L HA 0.116 4.456 4.340 -0.001 0.000 0.218 52 L C -0.207 176.628 176.870 -0.058 0.000 1.125 52 L CA 1.145 55.886 54.840 -0.166 0.000 0.835 52 L CB 0.007 42.081 42.059 0.025 0.000 0.953 52 L HN 0.646 nan 8.230 nan 0.000 0.454 53 D N -0.571 119.736 120.400 -0.155 0.000 2.440 53 D HA 0.333 4.973 4.640 -0.001 0.000 0.239 53 D C -0.537 175.608 176.300 -0.259 0.000 1.084 53 D CA -0.106 53.833 54.000 -0.101 0.000 0.843 53 D CB 0.725 41.497 40.800 -0.048 0.000 1.097 53 D HN 0.086 nan 8.370 nan 0.000 0.531 54 H N 1.014 120.168 119.070 0.141 0.000 2.761 54 H HA 0.153 4.708 4.556 -0.001 0.000 0.263 54 H C -0.033 175.411 175.328 0.195 0.000 1.292 54 H CA -0.324 55.850 56.048 0.210 0.000 1.540 54 H CB 1.170 31.128 29.762 0.326 0.000 1.569 54 H HN 0.191 nan 8.280 nan 0.000 0.510 55 T N 0.783 115.481 114.554 0.241 0.000 2.926 55 T HA 0.074 4.424 4.350 -0.001 0.000 0.307 55 T C 0.996 175.870 174.700 0.289 0.000 1.059 55 T CA 0.138 62.368 62.100 0.216 0.000 1.122 55 T CB 0.522 69.484 68.868 0.157 0.000 0.972 55 T HN 0.464 nan 8.240 nan 0.000 0.545 56 S N 2.397 118.279 115.700 0.302 0.000 2.578 56 S HA 0.214 4.684 4.470 -0.001 0.000 0.231 56 S C -0.020 174.843 174.600 0.439 0.000 0.994 56 S CA -0.414 58.068 58.200 0.470 0.000 0.956 56 S CB 0.522 63.900 63.200 0.296 0.000 0.870 56 S HN 0.585 nan 8.310 nan 0.000 0.494 57 V N 3.537 123.628 119.914 0.295 0.000 2.334 57 V HA 0.429 4.548 4.120 -0.001 0.000 0.267 57 V C -0.324 175.890 176.094 0.200 0.000 1.040 57 V CA -0.131 62.326 62.300 0.261 0.000 0.866 57 V CB 0.475 32.457 31.823 0.265 0.000 1.019 57 V HN 0.337 nan 8.190 nan 0.000 0.468 58 L N 4.088 125.445 121.223 0.224 0.000 2.370 58 L HA 0.606 4.946 4.340 -0.001 0.000 0.266 58 L C 0.536 177.528 176.870 0.204 0.000 1.002 58 L CA -0.560 54.369 54.840 0.149 0.000 0.818 58 L CB 2.580 44.657 42.059 0.030 0.000 1.325 58 L HN 0.685 nan 8.230 nan 0.000 0.418 59 S N -1.280 114.471 115.700 0.084 0.000 2.593 59 S HA 0.057 4.527 4.470 -0.001 0.000 0.269 59 S C 1.261 175.923 174.600 0.103 0.000 1.334 59 S CA 0.050 58.297 58.200 0.079 0.000 1.015 59 S CB 1.228 64.440 63.200 0.021 0.000 0.912 59 S HN 0.838 nan 8.310 nan 0.000 0.541 60 T N -0.907 113.735 114.554 0.148 0.000 2.759 60 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 60 T C 1.914 176.640 174.700 0.044 0.000 1.042 60 T CA 1.687 63.864 62.100 0.130 0.000 1.140 60 T CB -1.018 67.921 68.868 0.118 0.000 0.864 60 T HN 0.610 nan 8.240 nan 0.000 0.455 61 S N 1.143 116.852 115.700 0.016 0.000 2.368 61 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 61 S C 1.838 176.404 174.600 -0.056 0.000 1.030 61 S CA 1.438 59.628 58.200 -0.016 0.000 0.999 61 S CB -0.832 62.358 63.200 -0.016 0.000 0.844 61 S HN 0.540 nan 8.310 nan 0.000 0.459 62 D N 0.296 120.656 120.400 -0.067 0.000 2.097 62 D HA -0.084 4.555 4.640 -0.001 0.000 0.195 62 D C 1.576 177.755 176.300 -0.201 0.000 0.989 62 D CA 1.002 54.928 54.000 -0.123 0.000 0.827 62 D CB -0.543 40.188 40.800 -0.116 0.000 0.966 62 D HN 0.499 nan 8.370 nan 0.000 0.456 63 F N 1.281 120.989 119.950 -0.403 0.000 2.216 63 F HA -0.032 4.494 4.527 -0.001 0.000 0.300 63 F C 2.098 177.687 175.800 -0.352 0.000 1.085 63 F CA 1.639 59.316 58.000 -0.538 0.000 1.326 63 F CB -0.081 38.361 39.000 -0.929 0.000 1.027 63 F HN -0.048 nan 8.300 nan 0.000 0.497 64 G N -0.292 108.387 108.800 -0.202 0.000 3.042 64 G HA2 0.225 4.184 3.960 -0.001 0.000 0.212 64 G HA3 0.225 4.184 3.960 -0.001 0.000 0.212 64 G C 0.969 175.748 174.900 -0.202 0.000 1.166 64 G CA 0.258 45.234 45.100 -0.205 0.000 0.767 64 G HN 0.623 nan 8.290 nan 0.000 0.546 65 G N -0.326 108.348 108.800 -0.210 0.000 2.683 65 G HA2 0.258 4.218 3.960 -0.001 0.000 0.260 65 G HA3 0.258 4.218 3.960 -0.001 0.000 0.260 65 G C 0.835 175.618 174.900 -0.195 0.000 1.238 65 G CA -0.668 44.331 45.100 -0.168 0.000 0.934 65 G HN 0.244 nan 8.290 nan 0.000 0.534 66 R N -0.928 119.486 120.500 -0.143 0.000 2.193 66 R HA 0.007 4.347 4.340 -0.001 0.000 0.213 66 R C 2.455 178.667 176.300 -0.147 0.000 1.055 66 R CA 0.263 56.284 56.100 -0.132 0.000 0.995 66 R CB -0.180 30.072 30.300 -0.079 0.000 0.893 66 R HN 0.328 nan 8.270 nan 0.000 0.459 67 V N 0.209 120.032 119.914 -0.151 0.000 2.283 67 V HA -0.184 3.936 4.120 -0.001 0.000 0.243 67 V C 2.197 178.146 176.094 -0.241 0.000 1.039 67 V CA 1.553 63.766 62.300 -0.145 0.000 1.016 67 V CB -0.164 31.592 31.823 -0.112 0.000 0.650 67 V HN 0.072 nan 8.190 nan 0.000 0.449 68 V N -0.670 119.038 119.914 -0.342 0.000 2.407 68 V HA -0.025 4.095 4.120 -0.001 0.000 0.245 68 V C 1.385 177.134 176.094 -0.576 0.000 1.041 68 V CA 1.397 63.391 62.300 -0.511 0.000 1.040 68 V CB -1.045 30.361 31.823 -0.695 0.000 0.671 68 V HN 0.787 nan 8.190 nan 0.000 0.455 69 N N 0.522 118.917 118.700 -0.508 0.000 2.754 69 N HA -0.266 4.474 4.740 -0.001 0.000 0.248 69 N C 0.189 175.390 175.510 -0.515 0.000 1.093 69 N CA 0.933 53.727 53.050 -0.426 0.000 0.699 69 N CB -1.872 36.423 38.487 -0.320 0.000 1.016 69 N HN 0.758 nan 8.380 nan 0.000 0.552 70 N N -1.882 116.302 118.700 -0.860 0.000 2.708 70 N HA -0.214 4.526 4.740 -0.001 0.000 0.251 70 N C -1.360 173.747 175.510 -0.672 0.000 1.123 70 N CA 1.477 53.907 53.050 -1.033 0.000 0.739 70 N CB -0.411 37.875 38.487 -0.336 0.000 1.113 70 N HN 0.551 nan 8.380 nan 0.000 0.561 71 D N -0.705 119.305 120.400 -0.649 0.000 2.272 71 D HA 0.196 4.836 4.640 -0.001 0.000 0.247 71 D C 0.541 176.800 176.300 -0.068 0.000 0.990 71 D CA -0.311 53.528 54.000 -0.269 0.000 0.931 71 D CB 0.536 40.944 40.800 -0.653 0.000 1.195 71 D HN 0.204 nan 8.370 nan 0.000 0.477 72 H N 0.524 119.791 119.070 0.327 0.000 2.568 72 H HA 0.167 4.723 4.556 -0.001 0.000 0.302 72 H C -0.320 175.176 175.328 0.280 0.000 1.065 72 H CA -0.067 56.182 56.048 0.336 0.000 1.140 72 H CB -0.227 29.703 29.762 0.279 0.000 1.474 72 H HN 0.299 nan 8.280 nan 0.000 0.545 73 F N -0.816 119.272 119.950 0.231 0.000 2.603 73 F HA 0.644 5.171 4.527 -0.000 0.000 0.317 73 F C -1.655 174.246 175.800 0.169 0.000 1.066 73 F CA -1.415 56.694 58.000 0.181 0.000 0.941 73 F CB 1.337 40.433 39.000 0.159 0.000 1.291 73 F HN -0.297 nan 8.300 nan 0.000 0.472 74 L N 2.428 123.788 121.223 0.228 0.000 2.346 74 L HA 0.384 4.723 4.340 -0.001 0.000 0.274 74 L C -1.473 175.514 176.870 0.194 0.000 1.007 74 L CA -1.193 53.623 54.840 -0.040 0.000 0.818 74 L CB 2.026 43.844 42.059 -0.403 0.000 1.284 74 L HN 0.729 nan 8.230 nan 0.000 0.424 75 Y N 0.841 121.124 120.300 -0.029 0.000 2.404 75 Y HA 0.168 4.717 4.550 -0.001 0.000 0.344 75 Y C -0.006 175.901 175.900 0.013 0.000 0.970 75 Y CA -0.939 57.226 58.100 0.109 0.000 1.180 75 Y CB 0.752 39.272 38.460 0.100 0.000 1.138 75 Y HN 0.537 nan 8.280 nan 0.000 0.510 76 W N 4.301 125.442 121.300 -0.266 0.000 2.770 76 W HA 0.353 5.013 4.660 -0.000 0.000 0.256 76 W C 1.202 177.379 176.519 -0.569 0.000 1.291 76 W CA 1.348 58.513 57.345 -0.301 0.000 1.396 76 W CB 0.207 29.613 29.460 -0.090 0.000 1.114 76 W HN 0.981 nan 8.180 nan 0.000 0.637 77 G N 0.304 108.578 108.800 -0.877 0.000 2.318 77 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.367 77 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.367 77 G C -1.311 173.464 174.900 -0.209 0.000 1.260 77 G CA -0.837 43.809 45.100 -0.756 0.000 1.055 77 G HN -0.022 nan 8.290 nan 0.000 0.484 78 E N -0.838 119.329 120.200 -0.056 0.000 2.199 78 E HA 0.614 4.964 4.350 -0.001 0.000 0.269 78 E C -0.957 175.555 176.600 -0.146 0.000 0.899 78 E CA -0.782 55.567 56.400 -0.084 0.000 0.772 78 E CB 1.993 31.678 29.700 -0.025 0.000 1.155 78 E HN 0.509 nan 8.360 nan 0.000 0.408 79 V N 3.179 122.985 119.914 -0.181 0.000 2.459 79 V HA 0.435 4.555 4.120 -0.001 0.000 0.295 79 V C -0.110 175.892 176.094 -0.155 0.000 1.029 79 V CA -0.365 61.790 62.300 -0.242 0.000 0.874 79 V CB 1.521 33.075 31.823 -0.449 0.000 0.985 79 V HN 0.696 nan 8.190 nan 0.000 0.438 91 M N 3.654 123.252 119.600 -0.002 0.000 2.243 91 M HA 0.504 4.984 4.480 -0.001 0.000 0.324 91 M C -0.696 175.574 176.300 -0.051 0.000 1.031 91 M CA -0.974 54.390 55.300 0.106 0.000 0.949 91 M CB 1.862 34.590 32.600 0.214 0.000 1.615 91 M HN 0.695 nan 8.290 nan 0.000 0.430 92 H N 4.210 123.434 119.070 0.257 0.000 2.476 92 H HA 0.487 5.043 4.556 -0.001 0.000 0.328 92 H C -0.886 174.643 175.328 0.334 0.000 1.073 92 H CA -0.445 55.800 56.048 0.328 0.000 1.229 92 H CB 1.763 31.721 29.762 0.327 0.000 1.432 92 H HN 0.451 nan 8.280 nan 0.000 0.477 93 I N 4.531 125.365 120.570 0.440 0.000 2.389 93 I HA 0.138 4.308 4.170 -0.001 0.000 0.288 93 I C 0.427 176.830 176.117 0.476 0.000 0.999 93 I CA -0.837 60.695 61.300 0.385 0.000 1.129 93 I CB 1.501 39.678 38.000 0.294 0.000 1.288 93 I HN 0.249 nan 8.210 nan 0.000 0.444 94 V N 3.189 123.366 119.914 0.438 0.000 2.715 94 V HA 0.661 4.781 4.120 -0.001 0.000 0.310 94 V C -0.433 175.928 176.094 0.445 0.000 1.054 94 V CA -0.646 61.947 62.300 0.488 0.000 0.928 94 V CB 2.317 34.362 31.823 0.371 0.000 1.007 94 V HN 0.873 nan 8.190 nan 0.000 0.437 95 E N 3.161 123.681 120.200 0.533 0.000 2.145 95 E HA 0.365 4.715 4.350 -0.001 0.000 0.270 95 E C -0.953 175.877 176.600 0.384 0.000 0.906 95 E CA -0.727 55.931 56.400 0.430 0.000 0.761 95 E CB 1.554 31.576 29.700 0.538 0.000 1.116 95 E HN 0.792 nan 8.360 nan 0.000 0.408 96 Q N 2.937 122.935 119.800 0.329 0.000 2.322 96 Q HA 0.225 4.565 4.340 -0.001 0.000 0.256 96 Q C -0.344 175.914 176.000 0.429 0.000 0.960 96 Q CA 0.043 56.053 55.803 0.344 0.000 0.934 96 Q CB 1.875 30.740 28.738 0.212 0.000 1.200 96 Q HN 0.672 nan 8.270 nan 0.000 0.435 97 T N 1.307 116.054 114.554 0.323 0.000 2.550 97 T HA 0.462 4.811 4.350 -0.001 0.000 0.256 97 T C -1.545 173.185 174.700 0.050 0.000 0.866 97 T CA -0.464 61.700 62.100 0.107 0.000 1.163 97 T CB 1.547 70.323 68.868 -0.154 0.000 1.460 97 T HN 0.601 nan 8.240 nan 0.000 0.498 98 E N 0.149 120.222 120.200 -0.211 0.000 2.307 98 E HA 0.488 4.838 4.350 -0.001 0.000 0.280 98 E C -1.883 174.684 176.600 -0.056 0.000 0.900 98 E CA -0.540 55.849 56.400 -0.018 0.000 0.790 98 E CB 0.850 30.526 29.700 -0.041 0.000 1.261 98 E HN 0.359 nan 8.360 nan 0.000 0.405 99 F N 4.041 124.333 119.950 0.569 0.000 2.421 99 F HA 0.512 5.039 4.527 -0.000 0.000 0.337 99 F C 0.274 176.285 175.800 0.352 0.000 1.105 99 F CA -0.565 57.660 58.000 0.375 0.000 1.049 99 F CB 0.938 40.132 39.000 0.322 0.000 1.139 99 F HN 0.333 nan 8.300 nan 0.000 0.479 100 I N 2.012 122.837 120.570 0.424 0.000 2.562 100 I HA 0.213 4.383 4.170 -0.001 0.000 0.301 100 I C -0.057 176.023 176.117 -0.062 0.000 1.003 100 I CA -0.981 60.399 61.300 0.133 0.000 1.127 100 I CB 1.605 39.708 38.000 0.172 0.000 1.304 100 I HN 0.498 nan 8.210 nan 0.000 0.446 101 D N 4.184 124.283 120.400 -0.502 0.000 2.382 101 D HA -0.051 4.589 4.640 -0.001 0.000 0.245 101 D C 0.185 176.253 176.300 -0.387 0.000 1.120 101 D CA -0.125 53.542 54.000 -0.555 0.000 0.890 101 D CB 1.285 41.719 40.800 -0.610 0.000 1.201 101 D HN 0.618 nan 8.370 nan 0.000 0.433 102 D N 1.919 122.155 120.400 -0.273 0.000 2.349 102 D HA -0.096 4.544 4.640 -0.001 0.000 0.224 102 D C 0.929 176.861 176.300 -0.614 0.000 1.029 102 D CA 0.836 54.625 54.000 -0.353 0.000 0.879 102 D CB 0.208 40.953 40.800 -0.092 0.000 0.906 102 D HN 0.476 nan 8.370 nan 0.000 0.528 103 Q N -0.616 118.824 119.800 -0.601 0.000 2.580 103 Q HA 0.045 4.384 4.340 -0.001 0.000 0.239 103 Q C 1.981 177.664 176.000 -0.529 0.000 0.873 103 Q CA 1.029 56.536 55.803 -0.494 0.000 0.951 103 Q CB 0.325 28.925 28.738 -0.230 0.000 1.172 103 Q HN 0.355 nan 8.270 nan 0.000 0.616 104 T N -2.129 112.174 114.554 -0.418 0.000 3.054 104 T HA 0.004 4.354 4.350 -0.001 0.000 0.259 104 T C 0.344 174.993 174.700 -0.084 0.000 1.092 104 T CA 0.037 62.014 62.100 -0.205 0.000 1.121 104 T CB -0.152 68.628 68.868 -0.146 0.000 0.912 104 T HN 0.221 nan 8.240 nan 0.000 0.489 105 F N 1.066 120.972 119.950 -0.072 0.000 3.084 105 F HA -0.154 4.372 4.527 -0.001 0.000 0.286 105 F C 0.413 176.172 175.800 -0.068 0.000 0.855 105 F CA 0.360 58.325 58.000 -0.058 0.000 1.091 105 F CB -2.559 36.422 39.000 -0.032 0.000 1.177 105 F HN 0.403 nan 8.300 nan 0.000 0.542 106 Q N -0.298 119.498 119.800 -0.005 0.000 2.297 106 Q HA 0.471 4.811 4.340 -0.001 0.000 0.268 106 Q C -2.291 173.657 176.000 -0.086 0.000 1.045 106 Q CA -2.134 53.654 55.803 -0.024 0.000 0.861 106 Q CB 1.603 30.319 28.738 -0.038 0.000 1.344 106 Q HN -0.202 nan 8.270 nan 0.000 0.452 107 P HA -0.088 nan 4.420 nan 0.000 0.265 107 P C -1.011 176.238 177.300 -0.084 0.000 1.193 107 P CA 0.259 63.348 63.100 -0.018 0.000 0.765 107 P CB 0.355 32.042 31.700 -0.021 0.000 0.823 108 H N 3.113 122.148 119.070 -0.059 0.000 3.125 108 H HA -0.066 4.490 4.556 -0.001 0.000 0.310 108 H C 0.846 176.098 175.328 -0.126 0.000 0.980 108 H CA 0.741 56.563 56.048 -0.377 0.000 1.422 108 H CB 0.105 29.041 29.762 -1.377 0.000 1.432 108 H HN 0.320 nan 8.280 nan 0.000 0.577 109 R N 0.750 121.252 120.500 0.003 0.000 3.641 109 R HA -0.207 4.133 4.340 -0.001 0.000 0.286 109 R C 1.750 178.097 176.300 0.078 0.000 1.153 109 R CA 0.785 56.942 56.100 0.095 0.000 0.775 109 R CB -3.134 27.294 30.300 0.212 0.000 1.215 109 R HN 0.938 nan 8.270 nan 0.000 0.474 110 S N -0.396 115.318 115.700 0.024 0.000 2.368 110 S HA -0.305 4.165 4.470 -0.001 0.000 0.226 110 S C 2.245 176.855 174.600 0.017 0.000 1.044 110 S CA 1.936 60.141 58.200 0.007 0.000 1.062 110 S CB -0.914 62.277 63.200 -0.016 0.000 0.931 110 S HN 0.974 nan 8.310 nan 0.000 0.440 111 T N 0.365 114.930 114.554 0.019 0.000 2.833 111 T HA 0.180 4.530 4.350 -0.001 0.000 0.269 111 T C 1.871 176.590 174.700 0.031 0.000 1.054 111 T CA 1.048 63.160 62.100 0.020 0.000 1.135 111 T CB -0.715 68.163 68.868 0.018 0.000 0.869 111 T HN 0.600 nan 8.240 nan 0.000 0.466 112 A N 0.811 123.660 122.820 0.050 0.000 2.167 112 A HA 0.443 4.763 4.320 -0.001 0.000 0.214 112 A C 1.131 178.756 177.584 0.068 0.000 1.151 112 A CA 0.016 52.091 52.037 0.064 0.000 0.735 112 A CB -0.464 18.590 19.000 0.089 0.000 0.802 112 A HN 0.570 nan 8.150 nan 0.000 0.467 113 L N 0.879 122.137 121.223 0.058 0.000 2.349 113 L HA 0.163 4.503 4.340 -0.001 0.000 0.275 113 L C 0.421 177.305 176.870 0.024 0.000 1.115 113 L CA -0.451 54.417 54.840 0.046 0.000 0.820 113 L CB 0.887 42.943 42.059 -0.006 0.000 1.135 113 L HN 0.402 nan 8.230 nan 0.000 0.445 114 Q N 3.662 123.475 119.800 0.023 0.000 2.421 114 Q HA 0.171 4.510 4.340 -0.001 0.000 0.255 114 Q C -2.034 173.964 176.000 -0.003 0.000 1.013 114 Q CA -1.586 54.219 55.803 0.003 0.000 0.895 114 Q CB 0.457 29.191 28.738 -0.006 0.000 1.271 114 Q HN 0.357 nan 8.270 nan 0.000 0.460 115 P HA -0.130 nan 4.420 nan 0.000 0.269 115 P C -0.225 177.093 177.300 0.030 0.000 1.215 115 P CA 0.188 63.301 63.100 0.021 0.000 0.780 115 P CB 0.442 32.145 31.700 0.004 0.000 0.898 116 Y N 2.342 122.639 120.300 -0.005 0.000 2.102 116 Y HA -0.263 4.286 4.550 -0.001 0.000 0.280 116 Y C 2.216 178.113 175.900 -0.006 0.000 1.178 116 Y CA 1.742 59.859 58.100 0.029 0.000 1.146 116 Y CB -0.778 37.762 38.460 0.133 0.000 0.968 116 Y HN 0.173 nan 8.280 nan 0.000 0.504 117 I N 0.128 120.661 120.570 -0.062 0.000 2.264 117 I HA -0.349 3.821 4.170 -0.001 0.000 0.248 117 I C 2.337 178.294 176.117 -0.266 0.000 1.111 117 I CA 1.655 62.817 61.300 -0.230 0.000 1.382 117 I CB -0.378 37.448 38.000 -0.290 0.000 1.060 117 I HN 0.285 nan 8.210 nan 0.000 0.418 118 K N 0.146 120.430 120.400 -0.193 0.000 2.044 118 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 118 K C 2.257 178.757 176.600 -0.167 0.000 1.049 118 K CA 0.758 56.949 56.287 -0.159 0.000 0.945 118 K CB -0.194 32.246 32.500 -0.101 0.000 0.724 118 K HN 0.177 nan 8.250 nan 0.000 0.440 119 R N 0.968 121.364 120.500 -0.172 0.000 2.083 119 R HA -0.147 4.193 4.340 -0.001 0.000 0.237 119 R C 2.206 178.373 176.300 -0.222 0.000 1.137 119 R CA 1.643 57.655 56.100 -0.146 0.000 0.951 119 R CB -0.252 29.984 30.300 -0.107 0.000 0.851 119 R HN 0.201 nan 8.270 nan 0.000 0.434 120 A N 0.012 122.556 122.820 -0.460 0.000 2.015 120 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 120 A C 2.016 179.464 177.584 -0.227 0.000 1.163 120 A CA 1.459 53.216 52.037 -0.467 0.000 0.646 120 A CB -0.353 18.090 19.000 -0.928 0.000 0.806 120 A HN 0.487 nan 8.150 nan 0.000 0.448 121 A N -0.645 122.019 122.820 -0.260 0.000 2.251 121 A HA 0.597 4.917 4.320 -0.001 0.000 0.209 121 A C 1.235 178.815 177.584 -0.006 0.000 1.187 121 A CA 0.543 52.428 52.037 -0.254 0.000 0.823 121 A CB -0.826 17.990 19.000 -0.306 0.000 0.846 121 A HN 0.923 nan 8.150 nan 0.000 0.486 122 A N 0.267 123.084 122.820 -0.005 0.000 2.540 122 A HA 0.379 4.699 4.320 -0.001 0.000 0.239 122 A C 1.342 178.962 177.584 0.059 0.000 1.061 122 A CA 0.820 52.861 52.037 0.007 0.000 0.758 122 A CB -0.032 18.941 19.000 -0.045 0.000 0.991 122 A HN 0.797 nan 8.150 nan 0.000 0.502 123 T N -1.330 113.238 114.554 0.024 0.000 3.010 123 T HA 0.263 4.613 4.350 -0.001 0.000 0.257 123 T C 0.366 175.026 174.700 -0.066 0.000 1.020 123 T CA 0.428 62.520 62.100 -0.014 0.000 0.938 123 T CB -0.148 68.726 68.868 0.010 0.000 1.049 123 T HN 0.683 nan 8.240 nan 0.000 0.522 124 K N 1.725 122.087 120.400 -0.063 0.000 2.483 124 K HA 0.657 4.977 4.320 -0.001 0.000 0.256 124 K C -1.372 175.174 176.600 -0.091 0.000 0.961 124 K CA -0.880 55.365 56.287 -0.070 0.000 0.873 124 K CB 0.469 32.943 32.500 -0.043 0.000 1.107 124 K HN 0.489 nan 8.250 nan 0.000 0.432 125 L N 3.704 124.848 121.223 -0.130 0.000 2.384 125 L HA 0.571 4.911 4.340 -0.001 0.000 0.261 125 L C 0.068 176.916 176.870 -0.038 0.000 1.024 125 L CA -0.935 53.795 54.840 -0.183 0.000 0.899 125 L CB 1.553 43.323 42.059 -0.482 0.000 1.243 125 L HN 0.818 nan 8.230 nan 0.000 0.449 126 A N 1.763 124.603 122.820 0.033 0.000 2.252 126 A HA 0.615 4.934 4.320 -0.001 0.000 0.309 126 A C 0.068 177.729 177.584 0.128 0.000 1.285 126 A CA -0.247 51.820 52.037 0.051 0.000 0.900 126 A CB 1.040 20.053 19.000 0.022 0.000 1.157 126 A HN 0.469 nan 8.150 nan 0.000 0.536 127 S N 1.944 117.717 115.700 0.123 0.000 2.620 127 S HA 0.554 5.023 4.470 -0.001 0.000 0.244 127 S C -0.102 174.491 174.600 -0.012 0.000 1.192 127 S CA 0.009 58.250 58.200 0.067 0.000 1.148 127 S CB 0.285 63.530 63.200 0.076 0.000 1.106 127 S HN 1.476 nan 8.310 nan 0.000 0.474 128 A N 3.293 126.098 122.820 -0.025 0.000 2.488 128 A HA 0.491 4.811 4.320 -0.001 0.000 0.249 128 A C 0.810 178.363 177.584 -0.052 0.000 1.083 128 A CA 0.318 52.332 52.037 -0.039 0.000 0.768 128 A CB -0.304 18.678 19.000 -0.030 0.000 1.017 128 A HN 1.017 nan 8.150 nan 0.000 0.496 129 E N -0.352 119.816 120.200 -0.053 0.000 2.971 129 E HA -0.199 4.150 4.350 -0.001 0.000 0.278 129 E C 0.057 176.624 176.600 -0.056 0.000 1.009 129 E CA 1.188 57.559 56.400 -0.048 0.000 0.862 129 E CB -1.224 28.452 29.700 -0.039 0.000 1.436 129 E HN 0.768 nan 8.360 nan 0.000 0.434 130 K N 1.193 121.549 120.400 -0.073 0.000 2.412 130 K HA 0.212 4.531 4.320 -0.001 0.000 0.281 130 K C 0.050 176.640 176.600 -0.017 0.000 1.027 130 K CA 0.043 56.282 56.287 -0.080 0.000 0.989 130 K CB 0.479 32.914 32.500 -0.108 0.000 0.935 130 K HN 0.077 nan 8.250 nan 0.000 0.475 131 L N 4.609 125.833 121.223 0.002 0.000 2.360 131 L HA 0.348 4.688 4.340 -0.001 0.000 0.271 131 L C 0.636 177.580 176.870 0.124 0.000 1.057 131 L CA -0.807 54.075 54.840 0.070 0.000 0.803 131 L CB 1.387 43.468 42.059 0.037 0.000 1.207 131 L HN 0.710 nan 8.230 nan 0.000 0.445 132 M N 2.082 121.783 119.600 0.168 0.000 2.248 132 M HA 0.042 4.522 4.480 -0.001 0.000 0.345 132 M C -0.980 175.209 176.300 -0.186 0.000 1.243 132 M CA 0.049 55.342 55.300 -0.010 0.000 1.090 132 M CB 0.417 32.930 32.600 -0.144 0.000 1.683 132 M HN 0.454 nan 8.290 nan 0.000 0.450 133 Y N 5.035 125.031 120.300 -0.507 0.000 2.313 133 Y HA 0.256 4.806 4.550 -0.000 0.000 0.332 133 Y C -0.891 174.536 175.900 -0.789 0.000 1.071 133 Y CA -0.143 57.584 58.100 -0.622 0.000 1.169 133 Y CB 0.665 38.633 38.460 -0.820 0.000 1.192 133 Y HN 0.762 nan 8.280 nan 0.000 0.487 134 F N 3.248 122.611 119.950 -0.978 0.000 2.399 134 F HA 0.204 4.731 4.527 -0.000 0.000 0.282 134 F C 0.760 175.961 175.800 -0.999 0.000 1.027 134 F CA 0.555 58.114 58.000 -0.734 0.000 1.333 134 F CB 0.133 38.785 39.000 -0.581 0.000 1.132 134 F HN 0.634 nan 8.300 nan 0.000 0.590 135 C N -2.076 116.494 119.300 -1.216 0.000 3.275 135 C HA 0.369 4.828 4.460 -0.001 0.000 0.340 135 C C 1.302 175.913 174.990 -0.633 0.000 1.366 135 C CA -0.367 58.139 59.018 -0.852 0.000 1.227 135 C CB 0.699 28.019 27.740 -0.701 0.000 1.512 135 C HN 0.457 nan 8.230 nan 0.000 0.461 136 T N -2.206 112.229 114.554 -0.198 0.000 2.962 136 T HA -0.102 4.248 4.350 -0.001 0.000 0.270 136 T C 0.851 175.472 174.700 -0.131 0.000 1.088 136 T CA 2.151 64.211 62.100 -0.066 0.000 1.127 136 T CB -0.546 68.353 68.868 0.051 0.000 0.883 136 T HN 0.769 nan 8.240 nan 0.000 0.493 137 D N 1.456 121.762 120.400 -0.157 0.000 2.158 137 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 137 D C 2.119 178.378 176.300 -0.069 0.000 0.995 137 D CA 1.185 55.143 54.000 -0.071 0.000 0.846 137 D CB -0.461 40.345 40.800 0.010 0.000 0.941 137 D HN 0.612 nan 8.370 nan 0.000 0.456 138 Q N -0.032 119.574 119.800 -0.324 0.000 2.170 138 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 138 Q C 0.365 176.256 176.000 -0.181 0.000 0.976 138 Q CA 0.446 55.993 55.803 -0.426 0.000 0.858 138 Q CB -0.003 28.103 28.738 -1.054 0.000 0.907 138 Q HN 0.291 nan 8.270 nan 0.000 0.433 139 L N 0.543 121.664 121.223 -0.171 0.000 2.410 139 L HA 0.142 4.482 4.340 -0.001 0.000 0.273 139 L C 1.212 178.035 176.870 -0.078 0.000 1.152 139 L CA 0.461 55.225 54.840 -0.127 0.000 0.855 139 L CB 0.393 42.376 42.059 -0.127 0.000 1.129 139 L HN 0.470 nan 8.230 nan 0.000 0.463 140 G N 3.775 112.531 108.800 -0.072 0.000 2.187 140 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.261 140 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.261 140 G C 0.276 175.164 174.900 -0.021 0.000 1.000 140 G CA 0.440 45.513 45.100 -0.046 0.000 0.718 140 G HN 0.571 nan 8.290 nan 0.000 0.519 141 L N -1.285 119.934 121.223 -0.007 0.000 3.313 141 L HA 0.289 4.628 4.340 -0.001 0.000 0.339 141 L C 1.266 178.184 176.870 0.080 0.000 1.309 141 L CA -0.272 54.587 54.840 0.033 0.000 0.867 141 L CB 0.449 42.539 42.059 0.053 0.000 1.316 141 L HN 0.161 nan 8.230 nan 0.000 0.604 142 E N 0.441 120.668 120.200 0.045 0.000 2.216 142 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 142 E C 2.361 179.019 176.600 0.097 0.000 0.988 142 E CA 1.177 57.618 56.400 0.069 0.000 0.834 142 E CB 0.198 29.904 29.700 0.010 0.000 0.772 142 E HN 0.625 nan 8.360 nan 0.000 0.479 143 Q N 0.965 120.796 119.800 0.052 0.000 2.248 143 Q HA -0.246 4.093 4.340 -0.001 0.000 0.208 143 Q C 1.761 177.769 176.000 0.014 0.000 0.984 143 Q CA 2.181 58.001 55.803 0.029 0.000 0.875 143 Q CB -1.646 27.096 28.738 0.007 0.000 0.910 143 Q HN 0.647 nan 8.270 nan 0.000 0.433 144 D N -1.685 118.735 120.400 0.034 0.000 2.348 144 D HA 0.379 5.019 4.640 -0.001 0.000 0.216 144 D C 0.429 176.566 176.300 -0.272 0.000 0.970 144 D CA 0.501 54.450 54.000 -0.086 0.000 0.889 144 D CB -0.087 40.671 40.800 -0.069 0.000 0.912 144 D HN 0.607 nan 8.370 nan 0.000 0.524 145 F N -0.898 118.961 119.950 -0.151 0.000 2.618 145 F HA 0.364 4.891 4.527 -0.000 0.000 0.332 145 F C 0.354 176.063 175.800 -0.151 0.000 1.061 145 F CA -1.282 56.563 58.000 -0.260 0.000 0.974 145 F CB 1.899 40.682 39.000 -0.362 0.000 1.310 145 F HN -0.070 nan 8.300 nan 0.000 0.491 146 E N 1.153 121.366 120.200 0.021 0.000 2.452 146 E HA -0.019 4.331 4.350 -0.001 0.000 0.261 146 E C -1.083 175.672 176.600 0.257 0.000 0.987 146 E CA 0.022 56.503 56.400 0.135 0.000 0.926 146 E CB 0.491 30.311 29.700 0.200 0.000 0.934 146 E HN 0.530 nan 8.360 nan 0.000 0.452 147 Q N 4.042 123.946 119.800 0.174 0.000 2.560 147 Q HA 0.182 4.522 4.340 -0.001 0.000 0.238 147 Q C -0.776 175.310 176.000 0.143 0.000 1.079 147 Q CA -0.293 55.602 55.803 0.153 0.000 0.866 147 Q CB 1.153 29.948 28.738 0.094 0.000 1.153 147 Q HN 0.248 nan 8.270 nan 0.000 0.530 148 K N 2.476 122.983 120.400 0.179 0.000 2.240 148 K HA 0.235 4.555 4.320 -0.001 0.000 0.271 148 K C -0.597 176.115 176.600 0.186 0.000 1.018 148 K CA -0.296 56.095 56.287 0.173 0.000 0.874 148 K CB 0.987 33.602 32.500 0.193 0.000 1.098 148 K HN 0.489 nan 8.250 nan 0.000 0.458 149 Q N 3.304 123.184 119.800 0.133 0.000 2.293 149 Q HA 0.129 4.469 4.340 -0.001 0.000 0.251 149 Q C 0.074 176.087 176.000 0.022 0.000 0.930 149 Q CA -0.271 55.576 55.803 0.073 0.000 0.893 149 Q CB 1.567 30.315 28.738 0.017 0.000 1.215 149 Q HN 0.570 nan 8.270 nan 0.000 0.425 150 M N 4.837 124.326 119.600 -0.184 0.000 2.260 150 M HA 0.061 4.540 4.480 -0.001 0.000 0.348 150 M C -2.051 174.016 176.300 -0.389 0.000 1.342 150 M CA -1.122 53.763 55.300 -0.691 0.000 1.040 150 M CB 0.566 32.745 32.600 -0.701 0.000 1.810 150 M HN 0.276 nan 8.290 nan 0.000 0.453 151 P HA 0.016 nan 4.420 nan 0.000 0.267 151 P C -0.799 176.372 177.300 -0.215 0.000 1.205 151 P CA 0.388 63.322 63.100 -0.277 0.000 0.765 151 P CB 0.381 31.844 31.700 -0.396 0.000 0.828 152 D N 2.453 122.776 120.400 -0.128 0.000 3.059 152 D HA -0.206 4.434 4.640 -0.001 0.000 0.213 152 D C 1.149 177.397 176.300 -0.086 0.000 1.144 152 D CA 1.815 55.760 54.000 -0.092 0.000 0.975 152 D CB -1.903 38.845 40.800 -0.087 0.000 1.125 152 D HN 0.777 nan 8.370 nan 0.000 0.412 153 G N 0.583 109.320 108.800 -0.105 0.000 2.186 153 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.266 153 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.266 153 G C 0.242 175.103 174.900 -0.066 0.000 0.982 153 G CA 1.362 46.412 45.100 -0.083 0.000 0.670 153 G HN 0.720 nan 8.290 nan 0.000 0.533 154 K N -0.707 119.636 120.400 -0.096 0.000 2.543 154 K HA 0.717 5.037 4.320 -0.001 0.000 0.255 154 K C -1.072 175.455 176.600 -0.121 0.000 0.934 154 K CA -0.989 55.250 56.287 -0.079 0.000 0.810 154 K CB 1.200 33.664 32.500 -0.061 0.000 1.315 154 K HN 0.105 nan 8.250 nan 0.000 0.433 155 L N 5.143 126.298 121.223 -0.113 0.000 2.381 155 L HA 0.472 4.812 4.340 -0.001 0.000 0.274 155 L C -0.855 175.952 176.870 -0.106 0.000 0.988 155 L CA -0.996 53.772 54.840 -0.120 0.000 0.824 155 L CB 1.797 43.788 42.059 -0.113 0.000 1.263 155 L HN 0.517 nan 8.230 nan 0.000 0.410 156 L N 4.259 125.428 121.223 -0.090 0.000 2.261 156 L HA 0.343 4.682 4.340 -0.001 0.000 0.289 156 L C -0.096 176.715 176.870 -0.098 0.000 1.059 156 L CA -0.752 54.037 54.840 -0.086 0.000 0.816 156 L CB 1.475 43.492 42.059 -0.069 0.000 1.191 156 L HN 0.301 nan 8.230 nan 0.000 0.431 157 V N 3.700 123.533 119.914 -0.135 0.000 2.529 157 V HA -0.056 4.064 4.120 -0.001 0.000 0.292 157 V C 0.879 176.851 176.094 -0.203 0.000 1.028 157 V CA 0.295 62.469 62.300 -0.211 0.000 1.074 157 V CB 0.901 32.514 31.823 -0.351 0.000 0.958 157 V HN 0.734 nan 8.190 nan 0.000 0.481 158 D N 2.995 123.295 120.400 -0.167 0.000 2.301 158 D HA 0.232 4.872 4.640 -0.001 0.000 0.206 158 D C 0.759 176.974 176.300 -0.142 0.000 0.979 158 D CA 1.143 55.081 54.000 -0.104 0.000 0.874 158 D CB 1.161 41.954 40.800 -0.012 0.000 0.968 158 D HN 0.734 nan 8.370 nan 0.000 0.510 159 G N -0.366 108.267 108.800 -0.279 0.000 2.576 159 G HA2 0.465 4.425 3.960 -0.001 0.000 0.290 159 G HA3 0.465 4.425 3.960 -0.001 0.000 0.290 159 G C -1.888 172.722 174.900 -0.483 0.000 1.442 159 G CA -0.793 44.143 45.100 -0.273 0.000 0.792 159 G HN -0.078 nan 8.290 nan 0.000 0.491 160 F N -0.229 119.711 119.950 -0.016 0.000 2.520 160 F HA 0.621 5.147 4.527 -0.001 0.000 0.322 160 F C 0.227 175.992 175.800 -0.058 0.000 1.103 160 F CA -0.806 57.178 58.000 -0.026 0.000 0.926 160 F CB 2.362 41.347 39.000 -0.024 0.000 1.154 160 F HN 0.136 nan 8.300 nan 0.000 0.453 161 L N 4.336 125.611 121.223 0.086 0.000 2.272 161 L HA 0.417 4.757 4.340 -0.001 0.000 0.289 161 L C -0.893 176.013 176.870 0.059 0.000 1.032 161 L CA -0.927 53.893 54.840 -0.034 0.000 0.810 161 L CB 1.501 43.403 42.059 -0.262 0.000 1.205 161 L HN 0.411 nan 8.230 nan 0.000 0.422 162 L N 4.048 125.313 121.223 0.070 0.000 2.272 162 L HA 0.518 4.857 4.340 -0.001 0.000 0.284 162 L C 0.432 177.339 176.870 0.062 0.000 1.045 162 L CA -0.035 54.864 54.840 0.099 0.000 0.842 162 L CB 0.896 43.051 42.059 0.159 0.000 1.224 162 L HN 0.511 nan 8.230 nan 0.000 0.430 163 G N 5.995 114.826 108.800 0.051 0.000 2.403 163 G HA2 0.528 4.488 3.960 -0.001 0.000 0.259 163 G HA3 0.528 4.488 3.960 -0.001 0.000 0.259 163 G C -0.589 174.321 174.900 0.018 0.000 1.244 163 G CA -0.372 44.744 45.100 0.026 0.000 0.849 163 G HN 0.630 nan 8.290 nan 0.000 0.532 164 I N 1.711 122.292 120.570 0.019 0.000 2.468 164 I HA 0.143 4.312 4.170 -0.001 0.000 0.285 164 I C -1.048 175.113 176.117 0.073 0.000 1.039 164 I CA -0.918 60.393 61.300 0.019 0.000 1.074 164 I CB 2.217 40.233 38.000 0.027 0.000 1.228 164 I HN 0.341 nan 8.210 nan 0.000 0.436 165 D N 6.135 126.575 120.400 0.066 0.000 2.339 165 D HA 0.151 4.791 4.640 -0.001 0.000 0.256 165 D C 0.667 177.098 176.300 0.219 0.000 1.214 165 D CA -0.060 54.005 54.000 0.108 0.000 0.877 165 D CB 1.502 42.340 40.800 0.063 0.000 1.111 165 D HN 0.381 nan 8.370 nan 0.000 0.478 166 V N 1.666 121.704 119.914 0.205 0.000 3.214 166 V HA 0.249 4.369 4.120 -0.001 0.000 0.330 166 V C 0.591 176.831 176.094 0.243 0.000 1.403 166 V CA -0.145 62.298 62.300 0.240 0.000 1.143 166 V CB -0.786 31.137 31.823 0.167 0.000 1.098 166 V HN 0.451 nan 8.190 nan 0.000 0.463 167 S N 1.874 117.697 115.700 0.205 0.000 2.601 167 S HA 0.557 5.027 4.470 -0.001 0.000 0.271 167 S C 0.527 175.240 174.600 0.188 0.000 1.305 167 S CA -0.718 57.568 58.200 0.143 0.000 1.022 167 S CB 1.300 64.563 63.200 0.105 0.000 0.940 167 S HN 0.856 nan 8.310 nan 0.000 0.525 174 F N 2.487 122.285 119.950 -0.254 0.000 2.134 174 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 174 F C 1.530 177.156 175.800 -0.290 0.000 1.097 174 F CA 1.604 59.333 58.000 -0.453 0.000 1.264 174 F CB 0.412 38.725 39.000 -1.146 0.000 1.001 174 F HN 0.347 nan 8.300 nan 0.000 0.479 175 D N 0.231 120.541 120.400 -0.150 0.000 2.144 175 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 175 D C 1.795 177.961 176.300 -0.224 0.000 0.978 175 D CA 1.371 55.273 54.000 -0.164 0.000 0.833 175 D CB -0.470 40.327 40.800 -0.004 0.000 0.961 175 D HN 0.338 nan 8.370 nan 0.000 0.470 176 D N 0.355 120.648 120.400 -0.178 0.000 2.178 176 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 176 D C 1.945 178.124 176.300 -0.201 0.000 0.974 176 D CA 0.497 54.410 54.000 -0.145 0.000 0.841 176 D CB -0.235 40.506 40.800 -0.099 0.000 0.953 176 D HN 0.330 nan 8.370 nan 0.000 0.478 177 Q N 0.021 119.618 119.800 -0.339 0.000 2.061 177 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 177 Q C 2.096 177.854 176.000 -0.403 0.000 0.984 177 Q CA 1.001 56.567 55.803 -0.395 0.000 0.846 177 Q CB -0.155 28.275 28.738 -0.514 0.000 0.902 177 Q HN 0.159 nan 8.270 nan 0.000 0.421 178 L N 1.160 122.010 121.223 -0.621 0.000 2.141 178 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 178 L C 2.561 179.203 176.870 -0.380 0.000 1.094 178 L CA 2.576 57.066 54.840 -0.583 0.000 0.763 178 L CB -0.871 40.807 42.059 -0.635 0.000 0.908 178 L HN 0.243 nan 8.230 nan 0.000 0.437 179 K N -0.840 119.416 120.400 -0.241 0.000 2.026 179 K HA -0.259 4.061 4.320 -0.001 0.000 0.208 179 K C 2.151 178.701 176.600 -0.084 0.000 1.048 179 K CA 2.068 58.275 56.287 -0.134 0.000 0.929 179 K CB -1.773 30.680 32.500 -0.079 0.000 0.713 179 K HN 0.450 nan 8.250 nan 0.000 0.439 180 F N 0.910 120.741 119.950 -0.198 0.000 2.095 180 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 180 F C 2.275 177.986 175.800 -0.149 0.000 1.104 180 F CA 1.616 59.527 58.000 -0.148 0.000 1.232 180 F CB -0.068 38.841 39.000 -0.151 0.000 0.987 180 F HN -0.007 nan 8.300 nan 0.000 0.475 181 V N -0.756 119.187 119.914 0.048 0.000 2.332 181 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 181 V C 2.591 178.570 176.094 -0.191 0.000 1.055 181 V CA 2.105 64.346 62.300 -0.099 0.000 1.038 181 V CB -0.954 30.687 31.823 -0.303 0.000 0.651 181 V HN 0.494 nan 8.190 nan 0.000 0.450 182 S N 0.116 115.631 115.700 -0.310 0.000 2.368 182 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 182 S C 1.900 176.523 174.600 0.040 0.000 1.030 182 S CA 1.806 59.953 58.200 -0.089 0.000 0.999 182 S CB -0.407 62.752 63.200 -0.069 0.000 0.844 182 S HN 0.671 nan 8.310 nan 0.000 0.459 183 N N 1.324 119.970 118.700 -0.091 0.000 2.142 183 N HA -0.039 4.701 4.740 -0.001 0.000 0.186 183 N C 1.646 177.057 175.510 -0.165 0.000 1.023 183 N CA 0.973 53.942 53.050 -0.136 0.000 0.852 183 N CB -0.767 37.578 38.487 -0.237 0.000 0.998 183 N HN 0.356 nan 8.380 nan 0.000 0.424 184 L N 0.393 121.487 121.223 -0.215 0.000 2.046 184 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 184 L C 2.169 178.979 176.870 -0.100 0.000 1.077 184 L CA 1.492 56.226 54.840 -0.177 0.000 0.747 184 L CB -1.025 40.988 42.059 -0.076 0.000 0.896 184 L HN 0.156 nan 8.230 nan 0.000 0.432 185 Y N 0.527 120.790 120.300 -0.063 0.000 2.128 185 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 185 Y C 2.395 178.267 175.900 -0.047 0.000 1.154 185 Y CA 2.160 60.263 58.100 0.005 0.000 1.149 185 Y CB -0.358 38.244 38.460 0.236 0.000 0.976 185 Y HN 0.362 nan 8.280 nan 0.000 0.505 186 N N 0.155 118.868 118.700 0.021 0.000 2.104 186 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 186 N C 1.727 177.114 175.510 -0.204 0.000 1.024 186 N CA 1.584 54.592 53.050 -0.071 0.000 0.853 186 N CB -0.518 37.975 38.487 0.009 0.000 1.008 186 N HN 0.470 nan 8.380 nan 0.000 0.424 187 Q N 0.772 120.446 119.800 -0.210 0.000 2.084 187 Q HA -0.009 4.331 4.340 -0.001 0.000 0.202 187 Q C 2.430 178.237 176.000 -0.321 0.000 0.978 187 Q CA 0.765 56.427 55.803 -0.235 0.000 0.844 187 Q CB -0.530 28.068 28.738 -0.233 0.000 0.898 187 Q HN 0.455 nan 8.270 nan 0.000 0.426 188 L N -0.083 120.865 121.223 -0.458 0.000 2.046 188 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 188 L C 2.446 179.053 176.870 -0.439 0.000 1.077 188 L CA 1.205 55.681 54.840 -0.607 0.000 0.747 188 L CB -0.770 40.832 42.059 -0.762 0.000 0.896 188 L HN 0.107 nan 8.230 nan 0.000 0.432 189 A N 0.208 122.699 122.820 -0.548 0.000 1.972 189 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 189 A C 2.293 179.755 177.584 -0.204 0.000 1.169 189 A CA 1.522 53.306 52.037 -0.422 0.000 0.635 189 A CB -0.361 18.329 19.000 -0.515 0.000 0.810 189 A HN 0.339 nan 8.150 nan 0.000 0.446 190 K N -0.349 119.940 120.400 -0.184 0.000 2.211 190 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 190 K C 2.043 178.598 176.600 -0.075 0.000 1.047 190 K CA 1.684 57.906 56.287 -0.109 0.000 0.935 190 K CB -0.373 32.065 32.500 -0.103 0.000 0.728 190 K HN 0.758 nan 8.250 nan 0.000 0.452 191 T N -1.444 113.067 114.554 -0.072 0.000 3.035 191 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 191 T C 0.716 175.423 174.700 0.012 0.000 1.109 191 T CA 0.573 62.672 62.100 -0.002 0.000 1.119 191 T CB -0.204 68.723 68.868 0.099 0.000 0.900 191 T HN 0.193 nan 8.240 nan 0.000 0.503 192 K N -0.026 120.367 120.400 -0.011 0.000 3.349 192 K HA -0.137 4.183 4.320 -0.001 0.000 0.310 192 K C -0.393 176.224 176.600 0.029 0.000 1.267 192 K CA 0.763 57.050 56.287 -0.001 0.000 0.920 192 K CB -0.982 31.515 32.500 -0.004 0.000 1.240 192 K HN 0.392 nan 8.250 nan 0.000 0.453 193 K N 0.879 121.324 120.400 0.076 0.000 2.237 193 K HA 0.235 4.555 4.320 -0.001 0.000 0.270 193 K C -2.407 174.260 176.600 0.113 0.000 1.015 193 K CA -1.956 54.389 56.287 0.096 0.000 0.949 193 K CB 0.259 32.840 32.500 0.135 0.000 0.976 193 K HN -0.152 nan 8.250 nan 0.000 0.472 194 P HA 0.130 nan 4.420 nan 0.000 0.265 194 P C -0.485 176.892 177.300 0.129 0.000 1.193 194 P CA 0.285 63.431 63.100 0.077 0.000 0.765 194 P CB 0.334 32.062 31.700 0.047 0.000 0.823 195 I N 2.085 122.732 120.570 0.128 0.000 2.582 195 I HA 0.361 4.531 4.170 -0.001 0.000 0.292 195 I C -0.603 175.578 176.117 0.107 0.000 1.066 195 I CA -0.991 60.405 61.300 0.160 0.000 1.053 195 I CB 2.359 40.469 38.000 0.183 0.000 1.241 195 I HN -0.050 nan 8.210 nan 0.000 0.421 196 V N 6.183 126.137 119.914 0.067 0.000 2.495 196 V HA 0.379 4.499 4.120 -0.001 0.000 0.298 196 V C -0.026 176.081 176.094 0.022 0.000 1.031 196 V CA -0.845 61.465 62.300 0.017 0.000 0.871 196 V CB 2.105 33.899 31.823 -0.049 0.000 0.988 196 V HN 0.397 nan 8.190 nan 0.000 0.432 197 V N 5.551 125.479 119.914 0.024 0.000 2.530 197 V HA 0.300 4.420 4.120 -0.001 0.000 0.282 197 V C 0.002 176.080 176.094 -0.025 0.000 1.048 197 V CA -0.157 62.161 62.300 0.031 0.000 0.997 197 V CB 1.571 33.423 31.823 0.047 0.000 0.987 197 V HN 0.617 nan 8.190 nan 0.000 0.477 198 V N 6.787 126.685 119.914 -0.027 0.000 2.378 198 V HA 0.404 4.524 4.120 -0.001 0.000 0.288 198 V C -0.097 175.989 176.094 -0.013 0.000 1.016 198 V CA -0.555 61.716 62.300 -0.049 0.000 0.840 198 V CB 1.577 33.339 31.823 -0.102 0.000 0.994 198 V HN 0.620 nan 8.190 nan 0.000 0.431 199 L N 5.335 126.555 121.223 -0.004 0.000 2.290 199 L HA 0.528 4.868 4.340 -0.001 0.000 0.284 199 L C 0.738 177.632 176.870 0.040 0.000 1.078 199 L CA -0.080 54.779 54.840 0.030 0.000 0.815 199 L CB 1.192 43.275 42.059 0.040 0.000 1.162 199 L HN 0.765 nan 8.230 nan 0.000 0.435 200 T N -0.826 113.762 114.554 0.055 0.000 2.945 200 T HA 0.398 4.748 4.350 -0.001 0.000 0.286 200 T C 0.082 174.827 174.700 0.075 0.000 1.025 200 T CA -0.947 61.188 62.100 0.060 0.000 1.039 200 T CB 1.547 70.450 68.868 0.058 0.000 1.068 200 T HN 0.654 nan 8.240 nan 0.000 0.497 201 K N -0.296 120.150 120.400 0.076 0.000 3.096 201 K HA -0.173 4.147 4.320 -0.001 0.000 0.266 201 K C 0.704 177.344 176.600 0.066 0.000 1.043 201 K CA 0.393 56.727 56.287 0.078 0.000 0.758 201 K CB -2.643 29.909 32.500 0.087 0.000 1.260 201 K HN 0.706 nan 8.250 nan 0.000 0.481 202 C N 1.355 120.689 119.300 0.057 0.000 2.456 202 C HA -0.071 4.389 4.460 -0.001 0.000 0.279 202 C C 2.359 177.369 174.990 0.034 0.000 1.427 202 C CA 0.856 59.902 59.018 0.048 0.000 1.778 202 C CB -0.747 27.021 27.740 0.048 0.000 1.842 202 C HN 0.697 nan 8.230 nan 0.000 0.531 203 D N 0.940 121.360 120.400 0.034 0.000 2.265 203 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 203 D C 0.914 177.228 176.300 0.023 0.000 0.977 203 D CA 1.223 55.238 54.000 0.026 0.000 0.871 203 D CB -0.368 40.448 40.800 0.027 0.000 0.925 203 D HN 0.457 nan 8.370 nan 0.000 0.485 204 E N 0.604 120.822 120.200 0.030 0.000 2.789 204 E HA 0.254 4.604 4.350 -0.001 0.000 0.208 204 E C 0.550 177.157 176.600 0.013 0.000 0.988 204 E CA -0.285 56.128 56.400 0.022 0.000 1.092 204 E CB 0.755 30.476 29.700 0.035 0.000 1.066 204 E HN 0.242 nan 8.360 nan 0.000 0.465 205 G N 0.629 109.435 108.800 0.010 0.000 2.491 205 G HA2 0.253 4.213 3.960 -0.001 0.000 0.242 205 G HA3 0.253 4.213 3.960 -0.001 0.000 0.242 205 G C 0.136 175.000 174.900 -0.060 0.000 1.266 205 G CA -0.216 44.886 45.100 0.003 0.000 0.844 205 G HN -0.003 nan 8.290 nan 0.000 0.571 206 V N 1.677 121.518 119.914 -0.122 0.000 2.394 206 V HA 0.173 4.293 4.120 -0.001 0.000 0.282 206 V C 1.362 177.317 176.094 -0.232 0.000 1.031 206 V CA 0.159 62.283 62.300 -0.293 0.000 0.881 206 V CB 1.228 32.595 31.823 -0.760 0.000 0.982 206 V HN 1.076 nan 8.190 nan 0.000 0.451 207 E N 3.642 123.734 120.200 -0.180 0.000 2.110 207 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 207 E C 2.140 178.675 176.600 -0.109 0.000 0.988 207 E CA 1.477 57.812 56.400 -0.108 0.000 0.804 207 E CB -0.380 29.271 29.700 -0.082 0.000 0.745 207 E HN 0.590 nan 8.360 nan 0.000 0.458 208 R N -1.024 119.364 120.500 -0.186 0.000 2.096 208 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 208 R C 2.390 178.652 176.300 -0.063 0.000 1.127 208 R CA 1.657 57.685 56.100 -0.120 0.000 0.968 208 R CB -1.473 28.733 30.300 -0.156 0.000 0.861 208 R HN 0.759 nan 8.270 nan 0.000 0.440 209 Y N 0.464 120.517 120.300 -0.412 0.000 2.163 209 Y HA 0.138 4.687 4.550 -0.001 0.000 0.288 209 Y C 2.348 178.070 175.900 -0.297 0.000 1.136 209 Y CA 0.759 58.356 58.100 -0.837 0.000 1.147 209 Y CB -0.991 36.798 38.460 -1.118 0.000 0.987 209 Y HN 0.129 nan 8.280 nan 0.000 0.509 210 I N -0.501 120.091 120.570 0.037 0.000 2.163 210 I HA -0.382 3.787 4.170 -0.001 0.000 0.243 210 I C 2.865 179.128 176.117 0.244 0.000 1.085 210 I CA 1.898 63.289 61.300 0.152 0.000 1.347 210 I CB -0.518 37.559 38.000 0.128 0.000 1.044 210 I HN 0.024 nan 8.210 nan 0.000 0.408 211 R N 0.775 121.361 120.500 0.142 0.000 2.083 211 R HA -0.204 4.136 4.340 -0.001 0.000 0.237 211 R C 1.836 178.248 176.300 0.187 0.000 1.137 211 R CA 2.274 58.458 56.100 0.140 0.000 0.951 211 R CB -1.146 29.189 30.300 0.058 0.000 0.851 211 R HN 0.449 nan 8.270 nan 0.000 0.434 212 D N -0.003 120.508 120.400 0.185 0.000 2.144 212 D HA 0.007 4.647 4.640 -0.001 0.000 0.199 212 D C 1.947 178.421 176.300 0.290 0.000 0.984 212 D CA 1.795 55.943 54.000 0.246 0.000 0.834 212 D CB -0.593 40.410 40.800 0.340 0.000 0.955 212 D HN 0.523 nan 8.370 nan 0.000 0.465 213 A N 0.389 123.393 122.820 0.307 0.000 1.898 213 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 213 A C 1.970 179.661 177.584 0.178 0.000 1.181 213 A CA 1.237 53.425 52.037 0.252 0.000 0.620 213 A CB -0.703 18.413 19.000 0.195 0.000 0.819 213 A HN 0.321 nan 8.150 nan 0.000 0.442 214 H N -0.422 118.736 119.070 0.147 0.000 2.353 214 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 214 H C 2.305 177.671 175.328 0.065 0.000 1.090 214 H CA 1.939 58.038 56.048 0.085 0.000 1.327 214 H CB -0.380 29.414 29.762 0.054 0.000 1.383 214 H HN 0.465 nan 8.280 nan 0.000 0.508 215 T N 1.465 116.142 114.554 0.206 0.000 2.720 215 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 215 T C 1.826 176.585 174.700 0.100 0.000 1.037 215 T CA 1.351 63.528 62.100 0.129 0.000 1.144 215 T CB -0.615 68.330 68.868 0.128 0.000 0.864 215 T HN 0.264 nan 8.240 nan 0.000 0.444 216 F N 2.416 122.368 119.950 0.004 0.000 2.095 216 F HA -0.070 4.456 4.527 -0.000 0.000 0.298 216 F C 2.407 178.135 175.800 -0.119 0.000 1.104 216 F CA 1.198 59.162 58.000 -0.061 0.000 1.232 216 F CB -0.712 38.248 39.000 -0.067 0.000 0.987 216 F HN 0.139 nan 8.300 nan 0.000 0.475 217 A N 0.548 123.168 122.820 -0.332 0.000 1.969 217 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 217 A C 2.216 179.607 177.584 -0.320 0.000 1.169 217 A CA 1.492 53.248 52.037 -0.469 0.000 0.635 217 A CB -1.164 17.715 19.000 -0.203 0.000 0.810 217 A HN 0.515 nan 8.150 nan 0.000 0.445 218 L N 0.632 121.760 121.223 -0.159 0.000 2.275 218 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 218 L C 2.698 179.487 176.870 -0.136 0.000 1.119 218 L CA 1.257 56.037 54.840 -0.100 0.000 0.790 218 L CB -0.309 41.736 42.059 -0.022 0.000 0.919 218 L HN 0.572 nan 8.230 nan 0.000 0.443 219 S N -1.585 113.995 115.700 -0.200 0.000 2.515 219 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 219 S C 0.923 175.388 174.600 -0.226 0.000 0.987 219 S CA 0.201 58.292 58.200 -0.182 0.000 0.936 219 S CB -0.035 63.068 63.200 -0.161 0.000 0.766 219 S HN 0.141 nan 8.310 nan 0.000 0.528 220 K N 1.098 121.304 120.400 -0.322 0.000 2.211 220 K HA 0.608 4.927 4.320 -0.001 0.000 0.237 220 K C -0.186 176.326 176.600 -0.148 0.000 1.002 220 K CA -0.436 55.682 56.287 -0.281 0.000 0.885 220 K CB 0.566 32.759 32.500 -0.512 0.000 1.136 220 K HN 0.149 nan 8.250 nan 0.000 0.448 221 K N 0.018 120.376 120.400 -0.069 0.000 2.316 221 K HA 0.322 4.642 4.320 -0.001 0.000 0.289 221 K C 0.560 177.149 176.600 -0.018 0.000 1.070 221 K CA 0.462 56.731 56.287 -0.029 0.000 0.928 221 K CB -1.555 30.945 32.500 0.001 0.000 1.039 221 K HN 0.797 nan 8.250 nan 0.000 0.480 222 N N 0.907 119.591 118.700 -0.026 0.000 2.714 222 N HA -0.108 4.632 4.740 -0.001 0.000 0.252 222 N C 0.095 175.598 175.510 -0.012 0.000 1.014 222 N CA 1.088 54.130 53.050 -0.014 0.000 0.735 222 N CB -1.828 36.660 38.487 0.001 0.000 0.924 222 N HN 1.112 nan 8.380 nan 0.000 0.540 223 L N 0.602 121.798 121.223 -0.046 0.000 2.255 223 L HA 0.375 4.715 4.340 -0.001 0.000 0.289 223 L C 0.483 177.326 176.870 -0.044 0.000 1.046 223 L CA -0.511 54.300 54.840 -0.048 0.000 0.816 223 L CB 1.070 43.038 42.059 -0.150 0.000 1.197 223 L HN 0.564 nan 8.230 nan 0.000 0.427 224 Q N 3.015 122.806 119.800 -0.015 0.000 2.306 224 Q HA 0.544 4.884 4.340 -0.001 0.000 0.241 224 Q C -1.085 174.899 176.000 -0.026 0.000 0.948 224 Q CA -0.643 55.154 55.803 -0.010 0.000 0.886 224 Q CB 2.122 30.859 28.738 -0.002 0.000 1.227 224 Q HN 0.475 nan 8.270 nan 0.000 0.457 225 V N 2.177 122.074 119.914 -0.028 0.000 2.483 225 V HA 0.313 4.432 4.120 -0.001 0.000 0.297 225 V C -0.564 175.517 176.094 -0.021 0.000 1.027 225 V CA -0.740 61.514 62.300 -0.078 0.000 0.855 225 V CB 1.770 33.428 31.823 -0.275 0.000 0.995 225 V HN 0.481 nan 8.190 nan 0.000 0.424 226 V N 4.411 124.306 119.914 -0.031 0.000 2.398 226 V HA 0.407 4.527 4.120 -0.001 0.000 0.286 226 V C 0.075 176.169 176.094 -0.001 0.000 1.026 226 V CA -0.675 61.619 62.300 -0.010 0.000 0.868 226 V CB 1.716 33.518 31.823 -0.035 0.000 0.982 226 V HN 0.896 nan 8.190 nan 0.000 0.443 227 E N 3.255 123.475 120.200 0.034 0.000 2.130 227 E HA 0.476 4.826 4.350 -0.001 0.000 0.284 227 E C -0.064 176.557 176.600 0.035 0.000 1.018 227 E CA -0.272 56.156 56.400 0.047 0.000 0.817 227 E CB 1.510 31.260 29.700 0.084 0.000 1.078 227 E HN 0.834 nan 8.360 nan 0.000 0.396 228 T N -0.375 114.198 114.554 0.031 0.000 2.924 228 T HA 0.539 4.889 4.350 -0.001 0.000 0.291 228 T C -0.349 174.374 174.700 0.038 0.000 1.045 228 T CA -0.915 61.204 62.100 0.031 0.000 1.015 228 T CB 1.899 70.783 68.868 0.027 0.000 1.103 228 T HN 0.198 nan 8.240 nan 0.000 0.496 229 S N 0.015 115.735 115.700 0.033 0.000 2.779 229 S HA 0.597 5.067 4.470 -0.001 0.000 0.293 229 S C 1.054 175.663 174.600 0.015 0.000 1.150 229 S CA -0.178 58.042 58.200 0.033 0.000 1.057 229 S CB 0.682 63.895 63.200 0.022 0.000 1.021 229 S HN 1.128 nan 8.310 nan 0.000 0.485 230 A N 5.059 127.908 122.820 0.049 0.000 1.930 230 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 230 A C 2.075 179.575 177.584 -0.140 0.000 1.175 230 A CA 1.246 53.299 52.037 0.026 0.000 0.627 230 A CB -0.426 18.702 19.000 0.213 0.000 0.815 230 A HN 0.840 nan 8.150 nan 0.000 0.443 231 R N -0.180 120.323 120.500 0.006 0.000 2.062 231 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 231 R C 1.807 178.039 176.300 -0.113 0.000 1.136 231 R CA 1.834 57.931 56.100 -0.004 0.000 0.948 231 R CB -0.246 30.119 30.300 0.108 0.000 0.845 231 R HN 0.461 nan 8.270 nan 0.000 0.430 232 S N 0.737 116.399 115.700 -0.064 0.000 2.593 232 S HA -0.003 4.467 4.470 -0.001 0.000 0.217 232 S C 0.106 174.654 174.600 -0.086 0.000 0.966 232 S CA 0.187 58.350 58.200 -0.061 0.000 0.914 232 S CB -0.072 63.116 63.200 -0.021 0.000 0.776 232 S HN 0.503 nan 8.310 nan 0.000 0.523 233 N N 1.259 119.885 118.700 -0.123 0.000 2.681 233 N HA -0.161 4.579 4.740 -0.001 0.000 0.259 233 N C -1.338 174.146 175.510 -0.042 0.000 1.066 233 N CA 0.253 53.238 53.050 -0.108 0.000 0.717 233 N CB -1.505 36.898 38.487 -0.141 0.000 0.885 233 N HN 0.127 nan 8.380 nan 0.000 0.547 234 V N 2.408 122.312 119.914 -0.017 0.000 2.487 234 V HA 0.440 4.560 4.120 -0.001 0.000 0.298 234 V C 0.742 176.851 176.094 0.024 0.000 1.028 234 V CA -0.635 61.668 62.300 0.005 0.000 0.860 234 V CB 1.795 33.622 31.823 0.006 0.000 0.991 234 V HN 0.591 nan 8.190 nan 0.000 0.427 235 N N 2.519 121.238 118.700 0.033 0.000 2.741 235 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 235 N C 0.896 176.445 175.510 0.064 0.000 1.112 235 N CA 1.119 54.194 53.050 0.042 0.000 0.750 235 N CB -1.051 37.454 38.487 0.030 0.000 1.119 235 N HN 0.474 nan 8.380 nan 0.000 0.561 236 V N 0.096 120.069 119.914 0.097 0.000 2.283 236 V HA -0.177 3.942 4.120 -0.001 0.000 0.243 236 V C 1.846 178.101 176.094 0.269 0.000 1.039 236 V CA 2.060 64.468 62.300 0.180 0.000 1.016 236 V CB -0.253 31.679 31.823 0.183 0.000 0.650 236 V HN 0.205 nan 8.190 nan 0.000 0.449 237 D N 0.098 120.656 120.400 0.263 0.000 2.123 237 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 237 D C 1.918 178.317 176.300 0.165 0.000 0.992 237 D CA 1.135 55.316 54.000 0.302 0.000 0.833 237 D CB -0.406 40.532 40.800 0.230 0.000 0.954 237 D HN 0.304 nan 8.370 nan 0.000 0.455 238 L N 0.786 122.068 121.223 0.099 0.000 2.042 238 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 238 L C 2.066 178.934 176.870 -0.004 0.000 1.076 238 L CA 1.805 56.672 54.840 0.044 0.000 0.749 238 L CB -0.864 41.215 42.059 0.032 0.000 0.893 238 L HN -0.001 nan 8.230 nan 0.000 0.432 239 A N -0.940 121.861 122.820 -0.031 0.000 1.883 239 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 239 A C 2.134 179.546 177.584 -0.287 0.000 1.186 239 A CA 2.143 54.075 52.037 -0.175 0.000 0.624 239 A CB -1.123 17.720 19.000 -0.261 0.000 0.822 239 A HN 0.470 nan 8.150 nan 0.000 0.444 240 F N 1.088 120.848 119.950 -0.317 0.000 2.163 240 F HA -0.141 4.386 4.527 0.000 0.000 0.297 240 F C 2.991 178.641 175.800 -0.250 0.000 1.094 240 F CA 1.626 59.368 58.000 -0.429 0.000 1.290 240 F CB -0.308 38.071 39.000 -1.035 0.000 1.017 240 F HN 0.338 nan 8.300 nan 0.000 0.483 241 S N -1.122 114.580 115.700 0.004 0.000 2.383 241 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 241 S C 1.966 176.538 174.600 -0.048 0.000 1.026 241 S CA 1.631 59.819 58.200 -0.019 0.000 0.981 241 S CB -1.205 62.004 63.200 0.016 0.000 0.818 241 S HN 0.318 nan 8.310 nan 0.000 0.472 242 T N 2.885 117.411 114.554 -0.045 0.000 2.684 242 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 242 T C 1.672 176.340 174.700 -0.052 0.000 1.036 242 T CA 1.534 63.609 62.100 -0.043 0.000 1.148 242 T CB -0.627 68.214 68.868 -0.045 0.000 0.863 242 T HN 0.298 nan 8.240 nan 0.000 0.436 243 L N 1.162 122.335 121.223 -0.083 0.000 2.046 243 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 243 L C 2.461 179.301 176.870 -0.050 0.000 1.077 243 L CA 1.413 56.212 54.840 -0.067 0.000 0.747 243 L CB -0.758 41.238 42.059 -0.105 0.000 0.896 243 L HN 0.071 nan 8.230 nan 0.000 0.432 244 V N -0.376 119.474 119.914 -0.106 0.000 2.332 244 V HA -0.365 3.754 4.120 -0.001 0.000 0.248 244 V C 2.586 178.606 176.094 -0.123 0.000 1.055 244 V CA 2.120 64.279 62.300 -0.235 0.000 1.038 244 V CB -0.637 30.903 31.823 -0.472 0.000 0.651 244 V HN 0.570 nan 8.190 nan 0.000 0.450 245 Q N -0.942 118.816 119.800 -0.071 0.000 2.061 245 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 245 Q C 2.260 178.263 176.000 0.006 0.000 0.984 245 Q CA 1.885 57.681 55.803 -0.011 0.000 0.846 245 Q CB -0.353 28.385 28.738 -0.000 0.000 0.902 245 Q HN 0.490 nan 8.270 nan 0.000 0.421 246 L N 0.561 121.786 121.223 0.003 0.000 2.083 246 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 246 L C 1.928 178.818 176.870 0.033 0.000 1.083 246 L CA 1.478 56.327 54.840 0.015 0.000 0.752 246 L CB -0.294 41.773 42.059 0.013 0.000 0.899 246 L HN 0.228 nan 8.230 nan 0.000 0.433 247 I N -0.472 120.134 120.570 0.060 0.000 2.264 247 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 247 I C 1.607 177.786 176.117 0.105 0.000 1.111 247 I CA 1.418 62.781 61.300 0.106 0.000 1.382 247 I CB -0.347 37.784 38.000 0.218 0.000 1.060 247 I HN 0.264 nan 8.210 nan 0.000 0.418 248 D N 0.284 120.750 120.400 0.109 0.000 2.348 248 D HA -0.007 4.633 4.640 -0.001 0.000 0.211 248 D C 1.019 177.290 176.300 -0.048 0.000 0.998 248 D CA 0.351 54.381 54.000 0.049 0.000 0.873 248 D CB 0.104 40.938 40.800 0.058 0.000 0.925 248 D HN 0.094 nan 8.370 nan 0.000 0.524 249 K N 0.000 120.387 120.400 -0.022 0.000 2.780 249 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 249 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 249 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543