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 3hvg_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AXXXXXXXXX XXXXGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEXXXXXX DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.975 174.900 0.125 0.000 0.946 -3 G CA 0.000 45.190 45.100 0.150 0.000 0.502 -2 S N -1.119 114.484 115.700 -0.162 0.000 2.482 -2 S HA 0.789 5.259 4.470 0.000 0.000 0.303 -2 S C -1.485 172.850 174.600 -0.442 0.000 1.091 -2 S CA -0.561 57.567 58.200 -0.120 0.000 1.057 -2 S CB 0.643 63.785 63.200 -0.096 0.000 1.031 -2 S HN 0.534 nan 8.310 nan 0.000 0.485 -1 F N 3.978 123.970 119.950 0.069 0.000 2.627 -1 F HA 0.200 4.727 4.527 0.000 0.000 0.344 -1 F C 1.117 176.957 175.800 0.066 0.000 1.505 -1 F CA -0.731 57.315 58.000 0.077 0.000 1.111 -1 F CB 0.557 39.620 39.000 0.105 0.000 1.585 -1 F HN 0.480 nan 8.300 nan 0.000 0.582 0 V N -2.693 117.302 119.914 0.135 0.000 2.720 0 V HA -0.127 3.993 4.120 0.000 0.000 0.256 0 V C 1.972 178.135 176.094 0.116 0.000 1.082 0 V CA 1.660 64.022 62.300 0.102 0.000 1.101 0 V CB -0.119 31.735 31.823 0.052 0.000 0.693 0 V HN 0.403 nan 8.190 nan 0.000 0.479 1 E N 0.367 120.652 120.200 0.142 0.000 2.110 1 E HA -0.115 4.235 4.350 0.000 0.000 0.193 1 E C 2.045 178.753 176.600 0.179 0.000 0.988 1 E CA 1.948 58.443 56.400 0.157 0.000 0.804 1 E CB -0.161 29.633 29.700 0.158 0.000 0.745 1 E HN 0.677 nan 8.360 nan 0.000 0.458 2 M N -0.108 119.607 119.600 0.191 0.000 2.516 2 M HA 0.028 4.508 4.480 0.000 0.000 0.259 2 M C 0.510 176.882 176.300 0.119 0.000 1.146 2 M CA -0.040 55.361 55.300 0.167 0.000 1.122 2 M CB 0.846 33.551 32.600 0.175 0.000 1.341 2 M HN -0.265 nan 8.290 nan 0.000 0.478 3 V N 2.787 122.771 119.914 0.117 0.000 2.584 3 V HA -0.156 3.964 4.120 0.000 0.000 0.303 3 V C 0.601 176.714 176.094 0.031 0.000 1.035 3 V CA 1.071 63.416 62.300 0.075 0.000 1.172 3 V CB 0.134 31.998 31.823 0.068 0.000 0.896 3 V HN 0.581 nan 8.190 nan 0.000 0.486 4 D N 2.972 123.383 120.400 0.019 0.000 3.090 4 D HA -0.174 4.466 4.640 0.000 0.000 0.215 4 D C 1.071 177.349 176.300 -0.037 0.000 1.140 4 D CA 1.165 55.158 54.000 -0.011 0.000 0.937 4 D CB -0.988 39.796 40.800 -0.027 0.000 1.108 4 D HN 0.920 nan 8.370 nan 0.000 0.420 5 N N 0.073 118.767 118.700 -0.009 0.000 2.521 5 N HA -0.038 4.702 4.740 0.000 0.000 0.188 5 N C 0.704 176.212 175.510 -0.003 0.000 1.146 5 N CA 0.452 53.499 53.050 -0.006 0.000 0.893 5 N CB -0.095 38.442 38.487 0.082 0.000 0.975 5 N HN 0.384 nan 8.380 nan 0.000 0.451 6 L N 0.316 121.526 121.223 -0.022 0.000 2.322 6 L HA 0.502 4.842 4.340 0.000 0.000 0.279 6 L C 0.494 177.282 176.870 -0.137 0.000 1.036 6 L CA -0.755 54.047 54.840 -0.063 0.000 0.807 6 L CB 1.509 43.577 42.059 0.016 0.000 1.226 6 L HN 0.007 nan 8.230 nan 0.000 0.433 7 R N 0.920 121.163 120.500 -0.427 0.000 2.987 7 R HA 0.918 5.258 4.340 0.000 0.000 0.248 7 R C -0.527 175.328 176.300 -0.742 0.000 1.264 7 R CA -0.939 54.858 56.100 -0.504 0.000 1.026 7 R CB 2.167 32.200 30.300 -0.446 0.000 1.286 7 R HN 0.786 nan 8.270 nan 0.000 0.483 8 G N 0.096 108.635 108.800 -0.435 0.000 2.315 8 G HA2 0.237 4.197 3.960 0.000 0.000 0.294 8 G HA3 0.237 4.197 3.960 0.000 0.000 0.294 8 G C -1.857 172.977 174.900 -0.110 0.000 1.300 8 G CA -0.762 44.188 45.100 -0.251 0.000 0.843 8 G HN 0.162 nan 8.290 nan 0.000 0.527 9 K N -0.031 120.325 120.400 -0.073 0.000 2.281 9 K HA 0.682 5.003 4.320 0.000 0.000 0.242 9 K C -0.113 176.420 176.600 -0.112 0.000 0.971 9 K CA -0.790 55.461 56.287 -0.060 0.000 0.834 9 K CB 1.884 34.386 32.500 0.004 0.000 1.181 9 K HN 0.520 nan 8.250 nan 0.000 0.435 10 S N 0.179 115.837 115.700 -0.070 0.000 2.509 10 S HA 0.254 4.724 4.470 0.000 0.000 0.287 10 S C 1.042 175.629 174.600 -0.021 0.000 1.248 10 S CA 1.295 59.467 58.200 -0.045 0.000 1.089 10 S CB -0.731 62.465 63.200 -0.008 0.000 0.900 10 S HN 0.792 nan 8.310 nan 0.000 0.496 11 G N 4.268 113.061 108.800 -0.013 0.000 2.155 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 11 G C 0.224 175.140 174.900 0.027 0.000 0.983 11 G CA 0.615 45.725 45.100 0.017 0.000 0.676 11 G HN 0.746 nan 8.290 nan 0.000 0.528 12 Q N -0.447 119.369 119.800 0.027 0.000 2.115 12 Q HA 0.477 4.817 4.340 0.000 0.000 0.249 12 Q C 1.004 177.111 176.000 0.177 0.000 0.830 12 Q CA 0.035 55.908 55.803 0.116 0.000 1.104 12 Q CB 1.281 30.086 28.738 0.112 0.000 1.207 12 Q HN 1.674 nan 8.270 nan 0.000 0.464 13 G N 0.830 109.652 108.800 0.036 0.000 2.814 13 G HA2 -0.275 3.686 3.960 0.000 0.000 0.677 13 G HA3 -0.275 3.686 3.960 0.000 0.000 0.677 13 G C -1.218 173.621 174.900 -0.101 0.000 1.429 13 G CA -0.859 44.245 45.100 0.006 0.000 0.868 13 G HN 0.200 nan 8.290 nan 0.000 0.553 14 Y N -0.022 120.253 120.300 -0.041 0.000 2.409 14 Y HA 0.690 5.241 4.550 0.000 0.000 0.339 14 Y C 0.597 176.461 175.900 -0.060 0.000 1.033 14 Y CA -0.259 57.794 58.100 -0.078 0.000 1.094 14 Y CB 1.993 40.398 38.460 -0.092 0.000 1.210 14 Y HN 0.848 nan 8.280 nan 0.000 0.456 15 Y N 0.032 120.390 120.300 0.097 0.000 2.576 15 Y HA 0.838 5.388 4.550 0.000 0.000 0.346 15 Y C -1.771 174.170 175.900 0.068 0.000 1.018 15 Y CA -1.797 56.328 58.100 0.041 0.000 1.050 15 Y CB 0.993 39.508 38.460 0.092 0.000 1.280 15 Y HN 0.443 nan 8.280 nan 0.000 0.474 16 V N 1.644 121.722 119.914 0.273 0.000 2.823 16 V HA 0.412 4.532 4.120 0.000 0.000 0.312 16 V C -0.713 175.526 176.094 0.240 0.000 1.072 16 V CA -0.868 61.549 62.300 0.195 0.000 0.937 16 V CB 1.807 33.676 31.823 0.077 0.000 1.013 16 V HN 0.987 nan 8.190 nan 0.000 0.430 17 E N 5.089 125.430 120.200 0.235 0.000 2.344 17 E HA 0.423 4.773 4.350 0.000 0.000 0.270 17 E C -0.831 175.831 176.600 0.103 0.000 1.021 17 E CA 0.006 56.522 56.400 0.192 0.000 0.887 17 E CB 0.681 30.524 29.700 0.240 0.000 0.997 17 E HN 0.658 nan 8.360 nan 0.000 0.429 18 M N 2.519 122.159 119.600 0.068 0.000 2.470 18 M HA 0.236 4.717 4.480 0.000 0.000 0.285 18 M C -0.793 175.522 176.300 0.025 0.000 1.213 18 M CA -0.860 54.451 55.300 0.019 0.000 0.901 18 M CB 2.476 35.070 32.600 -0.011 0.000 1.718 18 M HN 0.573 nan 8.290 nan 0.000 0.469 19 T N 0.081 114.643 114.554 0.014 0.000 2.885 19 T HA 0.867 5.217 4.350 0.000 0.000 0.285 19 T C -0.581 174.134 174.700 0.025 0.000 1.019 19 T CA -0.712 61.400 62.100 0.021 0.000 1.010 19 T CB 1.683 70.563 68.868 0.020 0.000 1.022 19 T HN 0.667 nan 8.240 nan 0.000 0.466 20 V N -1.092 118.830 119.914 0.013 0.000 2.962 20 V HA 0.998 5.118 4.120 0.000 0.000 0.313 20 V C 0.481 176.627 176.094 0.086 0.000 1.099 20 V CA 0.019 62.322 62.300 0.005 0.000 0.971 20 V CB 0.718 32.408 31.823 -0.221 0.000 1.028 20 V HN 2.036 nan 8.190 nan 0.000 0.430 21 G N 2.297 111.183 108.800 0.143 0.000 2.796 21 G HA2 0.155 4.115 3.960 0.000 0.000 0.571 21 G HA3 0.155 4.115 3.960 0.000 0.000 0.571 21 G C -0.373 174.604 174.900 0.127 0.000 1.370 21 G CA -0.267 44.950 45.100 0.196 0.000 0.856 21 G HN 1.935 nan 8.290 nan 0.000 0.538 22 S N 2.221 117.992 115.700 0.118 0.000 2.775 22 S HA 0.628 5.098 4.470 0.000 0.000 0.277 22 S C -2.378 172.263 174.600 0.068 0.000 1.156 22 S CA -0.525 57.724 58.200 0.081 0.000 1.081 22 S CB 2.681 65.926 63.200 0.076 0.000 1.054 22 S HN 0.800 nan 8.310 nan 0.000 0.482 23 P HA 0.269 nan 4.420 nan 0.000 0.272 23 P C -2.781 174.553 177.300 0.056 0.000 1.223 23 P CA -1.432 61.695 63.100 0.045 0.000 0.784 23 P CB -0.505 31.212 31.700 0.030 0.000 0.923 24 P HA 0.145 nan 4.420 nan 0.000 0.271 24 P C -0.732 176.596 177.300 0.047 0.000 1.216 24 P CA 0.159 63.291 63.100 0.053 0.000 0.776 24 P CB 0.640 32.362 31.700 0.037 0.000 0.881 25 Q N 1.141 120.976 119.800 0.058 0.000 2.368 25 Q HA 0.274 4.614 4.340 0.000 0.000 0.263 25 Q C -0.224 175.796 176.000 0.032 0.000 1.009 25 Q CA -0.458 55.374 55.803 0.048 0.000 0.818 25 Q CB 1.089 29.881 28.738 0.089 0.000 1.239 25 Q HN 0.382 nan 8.270 nan 0.000 0.464 26 T N 3.270 117.838 114.554 0.023 0.000 2.940 26 T HA 0.315 4.665 4.350 0.000 0.000 0.309 26 T C -0.033 174.682 174.700 0.026 0.000 1.056 26 T CA 0.193 62.308 62.100 0.025 0.000 1.137 26 T CB 0.273 69.157 68.868 0.027 0.000 0.976 26 T HN 0.360 nan 8.240 nan 0.000 0.547 27 L N 2.507 123.752 121.223 0.036 0.000 2.469 27 L HA 0.438 4.778 4.340 0.000 0.000 0.256 27 L C -0.365 176.540 176.870 0.058 0.000 1.006 27 L CA -1.077 53.786 54.840 0.038 0.000 0.832 27 L CB 2.299 44.380 42.059 0.037 0.000 1.421 27 L HN 0.573 nan 8.230 nan 0.000 0.410 28 N N 1.869 120.590 118.700 0.035 0.000 2.419 28 N HA 0.594 5.334 4.740 0.000 0.000 0.277 28 N C -1.283 174.297 175.510 0.116 0.000 1.006 28 N CA -0.595 52.474 53.050 0.033 0.000 0.923 28 N CB 1.550 39.862 38.487 -0.293 0.000 1.140 28 N HN 0.223 nan 8.380 nan 0.000 0.488 29 I N 2.805 123.477 120.570 0.171 0.000 2.436 29 I HA 0.237 4.407 4.170 0.000 0.000 0.289 29 I C -0.150 176.006 176.117 0.064 0.000 1.010 29 I CA -0.833 60.549 61.300 0.137 0.000 1.098 29 I CB 1.433 39.508 38.000 0.126 0.000 1.266 29 I HN 0.430 nan 8.210 nan 0.000 0.434 30 L N 7.382 128.505 121.223 -0.166 0.000 2.514 30 L HA 0.111 4.452 4.340 0.000 0.000 0.280 30 L C -0.210 176.539 176.870 -0.201 0.000 1.223 30 L CA 0.563 55.166 54.840 -0.396 0.000 0.864 30 L CB 0.684 42.141 42.059 -1.003 0.000 1.118 30 L HN 0.337 nan 8.230 nan 0.000 0.494 31 V N 4.853 124.677 119.914 -0.150 0.000 2.318 31 V HA 0.302 4.422 4.120 0.000 0.000 0.271 31 V C -0.621 175.384 176.094 -0.148 0.000 1.030 31 V CA -0.426 61.789 62.300 -0.142 0.000 0.844 31 V CB 1.010 32.762 31.823 -0.118 0.000 1.015 31 V HN 0.761 nan 8.190 nan 0.000 0.460 32 D N 3.255 123.568 120.400 -0.145 0.000 2.420 32 D HA 0.202 4.842 4.640 0.000 0.000 0.255 32 D C 1.163 177.423 176.300 -0.067 0.000 1.185 32 D CA -0.191 53.754 54.000 -0.093 0.000 0.904 32 D CB 1.775 42.533 40.800 -0.070 0.000 1.102 32 D HN 0.564 nan 8.370 nan 0.000 0.534 33 T N -0.225 114.283 114.554 -0.076 0.000 3.160 33 T HA 0.123 4.473 4.350 0.000 0.000 0.257 33 T C 1.449 176.278 174.700 0.215 0.000 1.147 33 T CA 0.332 62.442 62.100 0.016 0.000 1.064 33 T CB 0.116 68.830 68.868 -0.256 0.000 0.949 33 T HN 0.279 nan 8.240 nan 0.000 0.526 34 G N 0.775 109.666 108.800 0.151 0.000 3.284 34 G HA2 0.460 4.420 3.960 0.000 0.000 0.236 34 G HA3 0.460 4.420 3.960 0.000 0.000 0.236 34 G C 0.187 175.212 174.900 0.209 0.000 1.158 34 G CA 0.064 45.306 45.100 0.237 0.000 0.774 34 G HN 0.793 nan 8.290 nan 0.000 0.545 35 S N -2.140 113.622 115.700 0.103 0.000 2.615 35 S HA 0.585 5.055 4.470 0.000 0.000 0.269 35 S C -0.079 174.541 174.600 0.033 0.000 1.161 35 S CA -0.291 57.950 58.200 0.068 0.000 0.817 35 S CB 1.643 64.961 63.200 0.197 0.000 1.131 35 S HN -0.040 nan 8.310 nan 0.000 0.467 36 S N 0.120 115.842 115.700 0.036 0.000 2.701 36 S HA 0.362 4.833 4.470 0.000 0.000 0.242 36 S C -0.357 174.319 174.600 0.126 0.000 1.025 36 S CA -0.426 57.802 58.200 0.048 0.000 1.016 36 S CB -0.382 62.822 63.200 0.006 0.000 0.977 36 S HN 0.676 nan 8.310 nan 0.000 0.546 37 N N 1.392 120.199 118.700 0.178 0.000 2.421 37 N HA 0.438 5.179 4.740 0.000 0.000 0.285 37 N C -1.295 174.398 175.510 0.304 0.000 1.027 37 N CA -0.413 52.788 53.050 0.252 0.000 0.918 37 N CB 0.873 39.541 38.487 0.303 0.000 1.152 37 N HN 0.276 nan 8.380 nan 0.000 0.485 38 F N 2.696 122.720 119.950 0.123 0.000 2.350 38 F HA 0.637 5.164 4.527 0.000 0.000 0.365 38 F C -0.412 175.401 175.800 0.021 0.000 1.122 38 F CA -0.627 57.401 58.000 0.047 0.000 1.139 38 F CB 0.201 39.220 39.000 0.032 0.000 1.220 38 F HN 0.428 nan 8.300 nan 0.000 0.499 39 A N 5.862 128.441 122.820 -0.401 0.000 2.414 39 A HA 0.771 5.092 4.320 0.000 0.000 0.306 39 A C -1.359 175.900 177.584 -0.542 0.000 1.054 39 A CA -0.533 51.167 52.037 -0.563 0.000 0.724 39 A CB 1.635 20.168 19.000 -0.777 0.000 1.267 39 A HN 0.930 nan 8.150 nan 0.000 0.418 40 V N -0.396 119.241 119.914 -0.462 0.000 2.876 40 V HA 0.923 5.043 4.120 0.000 0.000 0.312 40 V C 0.404 176.475 176.094 -0.038 0.000 1.085 40 V CA -0.268 61.914 62.300 -0.198 0.000 0.945 40 V CB 1.289 32.966 31.823 -0.244 0.000 1.017 40 V HN 1.610 nan 8.190 nan 0.000 0.428 41 G N 1.628 110.513 108.800 0.142 0.000 2.340 41 G HA2 0.527 4.487 3.960 0.000 0.000 0.245 41 G HA3 0.527 4.487 3.960 0.000 0.000 0.245 41 G C 0.445 175.411 174.900 0.110 0.000 1.294 41 G CA 0.156 45.324 45.100 0.114 0.000 0.896 41 G HN 1.966 nan 8.290 nan 0.000 0.522 42 A N 1.318 124.164 122.820 0.044 0.000 2.605 42 A HA 0.793 5.113 4.320 0.000 0.000 0.292 42 A C 0.608 178.137 177.584 -0.092 0.000 1.055 42 A CA 0.722 52.822 52.037 0.105 0.000 0.969 42 A CB 0.018 19.055 19.000 0.061 0.000 1.236 42 A HN 1.871 nan 8.150 nan 0.000 0.534 43 A N -0.169 122.356 122.820 -0.492 0.000 2.581 43 A HA 0.818 5.138 4.320 0.000 0.000 0.290 43 A C -3.339 173.569 177.584 -1.126 0.000 1.119 43 A CA -1.391 50.199 52.037 -0.744 0.000 0.670 43 A CB 0.391 19.211 19.000 -0.300 0.000 1.280 43 A HN 0.019 nan 8.150 nan 0.000 0.425 44 P HA 0.349 nan 4.420 nan 0.000 0.269 44 P C -0.901 176.250 177.300 -0.249 0.000 1.209 44 P CA 0.505 63.310 63.100 -0.491 0.000 0.776 44 P CB 0.267 31.825 31.700 -0.236 0.000 0.876 45 H N 2.533 121.400 119.070 -0.339 0.000 3.087 45 H HA 0.147 4.703 4.556 0.000 0.000 0.348 45 H C -2.135 172.975 175.328 -0.363 0.000 1.092 45 H CA -1.734 54.127 56.048 -0.313 0.000 1.285 45 H CB 2.130 31.717 29.762 -0.292 0.000 1.875 45 H HN 0.136 nan 8.280 nan 0.000 0.512 46 P HA -0.207 nan 4.420 nan 0.000 0.222 46 P C 0.897 177.877 177.300 -0.533 0.000 1.155 46 P CA 1.851 64.491 63.100 -0.768 0.000 0.890 46 P CB -0.076 30.931 31.700 -1.155 0.000 0.790 47 F N -2.788 116.922 119.950 -0.400 0.000 2.746 47 F HA 0.157 4.685 4.527 0.000 0.000 0.297 47 F C 1.226 176.728 175.800 -0.496 0.000 1.113 47 F CA -0.687 57.120 58.000 -0.322 0.000 1.367 47 F CB -0.026 38.921 39.000 -0.088 0.000 1.111 47 F HN -0.211 nan 8.300 nan 0.000 0.590 48 L N 1.270 122.298 121.223 -0.326 0.000 2.331 48 L HA 0.155 4.495 4.340 0.000 0.000 0.278 48 L C 1.054 177.686 176.870 -0.398 0.000 1.106 48 L CA -0.200 54.394 54.840 -0.411 0.000 0.824 48 L CB 0.735 42.550 42.059 -0.405 0.000 1.142 48 L HN 0.197 nan 8.230 nan 0.000 0.443 49 H N 3.133 122.173 119.070 -0.051 0.000 2.681 49 H HA 0.178 4.734 4.556 0.000 0.000 0.268 49 H C 0.083 175.414 175.328 0.005 0.000 0.967 49 H CA 0.187 56.226 56.048 -0.016 0.000 1.233 49 H CB 0.778 30.517 29.762 -0.039 0.000 1.445 49 H HN 0.564 nan 8.280 nan 0.000 0.494 50 R N -0.123 120.436 120.500 0.098 0.000 2.808 50 R HA 0.512 4.852 4.340 0.000 0.000 0.272 50 R C -1.548 174.807 176.300 0.090 0.000 0.995 50 R CA -0.973 55.138 56.100 0.017 0.000 0.917 50 R CB 2.040 32.323 30.300 -0.028 0.000 1.217 50 R HN 0.003 nan 8.270 nan 0.000 0.471 51 Y N -2.306 117.976 120.300 -0.030 0.000 2.713 51 Y HA 0.410 4.960 4.550 0.000 0.000 0.335 51 Y C -1.718 174.218 175.900 0.059 0.000 1.222 51 Y CA -1.758 56.332 58.100 -0.015 0.000 1.061 51 Y CB 0.622 39.045 38.460 -0.061 0.000 1.314 51 Y HN 0.585 nan 8.280 nan 0.000 0.453 52 Y N 2.839 123.212 120.300 0.122 0.000 2.496 52 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 52 Y C -0.534 175.388 175.900 0.038 0.000 1.080 52 Y CA -0.638 57.476 58.100 0.023 0.000 1.355 52 Y CB 0.728 39.185 38.460 -0.004 0.000 1.193 52 Y HN 0.679 nan 8.280 nan 0.000 0.523 53 Q N 6.917 126.618 119.800 -0.166 0.000 2.431 53 Q HA 0.293 4.634 4.340 0.000 0.000 0.249 53 Q C 0.868 176.547 176.000 -0.534 0.000 1.025 53 Q CA -0.408 55.216 55.803 -0.297 0.000 0.835 53 Q CB 1.088 29.714 28.738 -0.186 0.000 1.207 53 Q HN 0.771 nan 8.270 nan 0.000 0.490 54 R N 1.071 121.070 120.500 -0.835 0.000 2.115 54 R HA -0.164 4.176 4.340 0.000 0.000 0.230 54 R C 2.101 178.085 176.300 -0.528 0.000 1.111 54 R CA 1.139 56.631 56.100 -1.013 0.000 0.976 54 R CB 0.170 29.552 30.300 -1.530 0.000 0.870 54 R HN 0.590 nan 8.270 nan 0.000 0.445 55 Q N 1.115 120.713 119.800 -0.337 0.000 2.291 55 Q HA -0.121 4.219 4.340 0.000 0.000 0.205 55 Q C 1.541 177.494 176.000 -0.080 0.000 0.970 55 Q CA 1.461 57.176 55.803 -0.147 0.000 0.876 55 Q CB -0.122 28.553 28.738 -0.105 0.000 0.935 55 Q HN 0.419 nan 8.270 nan 0.000 0.455 56 L N 0.988 122.151 121.223 -0.099 0.000 2.591 56 L HA 0.199 4.539 4.340 0.000 0.000 0.228 56 L C 0.996 177.866 176.870 0.001 0.000 1.133 56 L CA -0.041 54.773 54.840 -0.044 0.000 0.880 56 L CB 0.251 42.278 42.059 -0.054 0.000 1.033 56 L HN 0.013 nan 8.230 nan 0.000 0.450 57 S N -0.647 115.063 115.700 0.017 0.000 2.437 57 S HA 0.179 4.649 4.470 0.000 0.000 0.305 57 S C 1.200 175.873 174.600 0.121 0.000 1.109 57 S CA -0.431 57.826 58.200 0.095 0.000 1.099 57 S CB 1.377 64.683 63.200 0.176 0.000 1.004 57 S HN 0.288 nan 8.310 nan 0.000 0.475 58 S N 2.965 118.725 115.700 0.100 0.000 2.481 58 S HA -0.076 4.394 4.470 0.000 0.000 0.231 58 S C 1.332 175.994 174.600 0.103 0.000 0.996 58 S CA 1.089 59.343 58.200 0.089 0.000 0.942 58 S CB -0.680 62.557 63.200 0.062 0.000 0.768 58 S HN 0.852 nan 8.310 nan 0.000 0.520 59 T N -2.197 112.435 114.554 0.131 0.000 3.069 59 T HA 0.237 4.587 4.350 0.000 0.000 0.252 59 T C 0.163 174.962 174.700 0.165 0.000 1.053 59 T CA -0.608 61.565 62.100 0.122 0.000 0.964 59 T CB -0.668 68.267 68.868 0.112 0.000 1.005 59 T HN 0.441 nan 8.240 nan 0.000 0.532 60 Y N 3.289 123.645 120.300 0.093 0.000 2.526 60 Y HA 0.413 4.964 4.550 0.000 0.000 0.330 60 Y C 0.012 175.956 175.900 0.074 0.000 1.156 60 Y CA -1.163 57.002 58.100 0.108 0.000 1.419 60 Y CB 0.421 38.927 38.460 0.077 0.000 1.250 60 Y HN 0.022 nan 8.280 nan 0.000 0.540 61 R N 5.124 125.241 120.500 -0.638 0.000 2.388 61 R HA 0.139 4.479 4.340 0.000 0.000 0.314 61 R C -1.300 174.495 176.300 -0.842 0.000 0.959 61 R CA -1.034 54.680 56.100 -0.643 0.000 0.851 61 R CB 0.982 31.138 30.300 -0.240 0.000 1.168 61 R HN 0.683 nan 8.270 nan 0.000 0.472 62 D N 3.265 123.150 120.400 -0.859 0.000 2.434 62 D HA -0.034 4.606 4.640 0.000 0.000 0.252 62 D C 0.708 176.927 176.300 -0.136 0.000 1.185 62 D CA 0.286 54.088 54.000 -0.330 0.000 0.886 62 D CB 0.996 41.756 40.800 -0.067 0.000 1.148 62 D HN 0.497 nan 8.370 nan 0.000 0.483 63 L N 3.593 124.792 121.223 -0.040 0.000 2.591 63 L HA 0.122 4.462 4.340 0.000 0.000 0.228 63 L C 0.957 177.840 176.870 0.022 0.000 1.133 63 L CA -0.012 54.828 54.840 -0.000 0.000 0.880 63 L CB -0.096 41.982 42.059 0.032 0.000 1.033 63 L HN 0.481 nan 8.230 nan 0.000 0.450 64 R N 0.206 120.728 120.500 0.036 0.000 3.416 64 R HA -0.211 4.130 4.340 0.000 0.000 0.263 64 R C -0.381 175.944 176.300 0.043 0.000 1.053 64 R CA 0.451 56.576 56.100 0.041 0.000 0.705 64 R CB -1.460 28.854 30.300 0.024 0.000 1.124 64 R HN 0.032 nan 8.270 nan 0.000 0.444 65 K N -0.083 120.351 120.400 0.057 0.000 2.550 65 K HA 0.472 4.792 4.320 0.000 0.000 0.252 65 K C -0.282 176.363 176.600 0.074 0.000 0.943 65 K CA -0.034 56.287 56.287 0.056 0.000 0.806 65 K CB 1.856 34.387 32.500 0.052 0.000 1.289 65 K HN 0.163 nan 8.250 nan 0.000 0.435 66 G N 1.224 110.064 108.800 0.068 0.000 2.476 66 G HA2 0.556 4.516 3.960 0.000 0.000 0.286 66 G HA3 0.556 4.516 3.960 0.000 0.000 0.286 66 G C -1.213 173.744 174.900 0.096 0.000 1.177 66 G CA -0.479 44.671 45.100 0.084 0.000 0.870 66 G HN 0.493 nan 8.290 nan 0.000 0.528 67 V N 1.535 121.529 119.914 0.134 0.000 2.686 67 V HA 0.641 4.762 4.120 0.000 0.000 0.306 67 V C -1.934 174.228 176.094 0.113 0.000 1.065 67 V CA -1.006 61.366 62.300 0.119 0.000 0.894 67 V CB 1.718 33.638 31.823 0.161 0.000 1.004 67 V HN 0.746 nan 8.190 nan 0.000 0.424 68 Y N 6.102 126.301 120.300 -0.169 0.000 2.328 68 Y HA 0.737 5.287 4.550 0.000 0.000 0.333 68 Y C -0.942 174.637 175.900 -0.534 0.000 0.958 68 Y CA -1.068 56.855 58.100 -0.295 0.000 1.167 68 Y CB 1.929 40.279 38.460 -0.184 0.000 1.151 68 Y HN 0.407 nan 8.280 nan 0.000 0.470 69 V N 9.611 128.723 119.914 -1.336 0.000 2.305 69 V HA 0.371 4.491 4.120 0.000 0.000 0.275 69 V C -2.487 172.647 176.094 -1.601 0.000 1.020 69 V CA -1.627 59.727 62.300 -1.576 0.000 0.811 69 V CB 1.196 31.800 31.823 -2.032 0.000 1.031 69 V HN 0.656 nan 8.190 nan 0.000 0.439 70 P HA 0.358 nan 4.420 nan 0.000 0.291 70 P C -1.110 175.794 177.300 -0.661 0.000 1.340 70 P CA -0.401 62.189 63.100 -0.850 0.000 0.799 70 P CB 0.431 31.748 31.700 -0.638 0.000 0.917 71 Y N 0.671 120.822 120.300 -0.249 0.000 2.346 71 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 71 Y C 2.419 178.289 175.900 -0.051 0.000 1.178 71 Y CA 0.003 58.048 58.100 -0.092 0.000 1.331 71 Y CB 0.054 38.522 38.460 0.013 0.000 1.253 71 Y HN 0.375 nan 8.280 nan 0.000 0.529 72 T N -1.663 112.959 114.554 0.113 0.000 2.849 72 T HA -0.165 4.185 4.350 0.000 0.000 0.270 72 T C 0.683 175.444 174.700 0.101 0.000 1.066 72 T CA 1.070 63.213 62.100 0.073 0.000 1.130 72 T CB -0.065 68.830 68.868 0.046 0.000 0.864 72 T HN 0.424 nan 8.240 nan 0.000 0.481 73 Q N 1.445 121.331 119.800 0.144 0.000 2.506 73 Q HA 0.594 4.935 4.340 0.000 0.000 0.242 73 Q C -0.005 176.126 176.000 0.219 0.000 1.060 73 Q CA 0.101 55.989 55.803 0.141 0.000 0.826 73 Q CB 0.668 29.457 28.738 0.085 0.000 1.169 73 Q HN 0.754 nan 8.270 nan 0.000 0.521 74 G N 2.636 111.589 108.800 0.255 0.000 3.434 74 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 74 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 74 G C -1.095 174.048 174.900 0.404 0.000 1.099 74 G CA -0.957 44.386 45.100 0.405 0.000 0.931 74 G HN 0.351 nan 8.290 nan 0.000 0.520 75 K N 1.816 122.354 120.400 0.230 0.000 2.316 75 K HA 0.768 5.088 4.320 0.000 0.000 0.251 75 K C 0.202 176.797 176.600 -0.008 0.000 0.934 75 K CA -0.937 55.340 56.287 -0.016 0.000 0.802 75 K CB 2.430 34.945 32.500 0.024 0.000 1.171 75 K HN 0.724 nan 8.250 nan 0.000 0.426 76 W N 0.939 122.063 121.300 -0.294 0.000 3.038 76 W HA 0.617 5.278 4.660 0.000 0.000 0.347 76 W C -1.529 174.925 176.519 -0.108 0.000 1.219 76 W CA -0.712 56.465 57.345 -0.279 0.000 1.142 76 W CB 1.377 30.463 29.460 -0.623 0.000 1.484 76 W HN 0.674 nan 8.180 nan 0.000 0.586 77 E N 1.033 121.538 120.200 0.508 0.000 2.343 77 E HA 0.518 4.868 4.350 0.000 0.000 0.286 77 E C -1.039 175.793 176.600 0.388 0.000 0.915 77 E CA -0.327 56.310 56.400 0.395 0.000 0.784 77 E CB 1.885 31.732 29.700 0.245 0.000 1.251 77 E HN 0.837 nan 8.360 nan 0.000 0.407 78 G N 2.746 111.776 108.800 0.382 0.000 2.749 78 G HA2 0.476 4.436 3.960 0.000 0.000 0.300 78 G HA3 0.476 4.436 3.960 0.000 0.000 0.300 78 G C -1.350 173.663 174.900 0.187 0.000 1.352 78 G CA -0.662 44.584 45.100 0.244 0.000 0.789 78 G HN 0.436 nan 8.290 nan 0.000 0.509 79 E N -0.166 120.118 120.200 0.141 0.000 2.199 79 E HA 0.458 4.808 4.350 0.000 0.000 0.265 79 E C -0.447 176.248 176.600 0.159 0.000 0.882 79 E CA -0.479 56.002 56.400 0.135 0.000 0.759 79 E CB 2.504 32.271 29.700 0.113 0.000 1.148 79 E HN 0.286 nan 8.360 nan 0.000 0.412 80 L N 2.263 123.577 121.223 0.153 0.000 2.397 80 L HA 0.613 4.954 4.340 0.000 0.000 0.271 80 L C 0.744 177.719 176.870 0.175 0.000 1.148 80 L CA 0.000 54.934 54.840 0.156 0.000 0.825 80 L CB 0.701 42.836 42.059 0.125 0.000 1.117 80 L HN 0.669 nan 8.230 nan 0.000 0.456 81 G N 0.501 109.421 108.800 0.200 0.000 2.606 81 G HA2 0.626 4.586 3.960 0.000 0.000 0.300 81 G HA3 0.626 4.586 3.960 0.000 0.000 0.300 81 G C -1.239 173.762 174.900 0.168 0.000 1.360 81 G CA -0.171 45.038 45.100 0.182 0.000 0.783 81 G HN 0.572 nan 8.290 nan 0.000 0.484 82 T N -1.984 112.634 114.554 0.107 0.000 2.906 82 T HA 0.776 5.126 4.350 0.000 0.000 0.295 82 T C -1.524 173.298 174.700 0.204 0.000 1.075 82 T CA -0.656 61.532 62.100 0.146 0.000 1.005 82 T CB 2.907 71.821 68.868 0.076 0.000 1.136 82 T HN 0.614 nan 8.240 nan 0.000 0.498 83 D N 0.037 120.569 120.400 0.220 0.000 2.671 83 D HA 0.315 4.955 4.640 0.000 0.000 0.273 83 D C -0.837 175.568 176.300 0.174 0.000 1.264 83 D CA -0.629 53.506 54.000 0.225 0.000 0.788 83 D CB 1.898 42.901 40.800 0.338 0.000 1.324 83 D HN 0.677 nan 8.370 nan 0.000 0.424 84 L N 0.867 122.177 121.223 0.145 0.000 2.426 84 L HA 0.441 4.781 4.340 0.000 0.000 0.271 84 L C -0.104 176.840 176.870 0.124 0.000 1.169 84 L CA -0.318 54.590 54.840 0.114 0.000 0.836 84 L CB 0.886 42.998 42.059 0.088 0.000 1.112 84 L HN 0.081 nan 8.230 nan 0.000 0.465 85 V N 1.690 121.682 119.914 0.130 0.000 2.760 85 V HA 0.597 4.717 4.120 0.000 0.000 0.309 85 V C -0.342 175.826 176.094 0.123 0.000 1.077 85 V CA -0.500 61.883 62.300 0.137 0.000 0.910 85 V CB 2.126 34.074 31.823 0.208 0.000 1.008 85 V HN 0.933 nan 8.190 nan 0.000 0.424 86 S N 3.767 119.511 115.700 0.072 0.000 2.618 86 S HA 0.813 5.283 4.470 0.000 0.000 0.277 86 S C -1.120 173.496 174.600 0.026 0.000 1.138 86 S CA -0.839 57.398 58.200 0.062 0.000 0.844 86 S CB 2.167 65.390 63.200 0.038 0.000 1.127 86 S HN 0.522 nan 8.310 nan 0.000 0.474 87 I N 1.890 122.479 120.570 0.032 0.000 2.464 87 I HA 0.322 4.492 4.170 0.000 0.000 0.277 87 I C -2.078 174.034 176.117 -0.009 0.000 1.040 87 I CA -2.432 58.878 61.300 0.017 0.000 1.153 87 I CB 1.841 39.868 38.000 0.046 0.000 1.274 87 I HN 0.435 nan 8.210 nan 0.000 0.469 88 P HA -0.202 nan 4.420 nan 0.000 0.215 88 P C 0.642 177.774 177.300 -0.280 0.000 1.163 88 P CA 1.657 64.621 63.100 -0.225 0.000 0.894 88 P CB 0.032 31.510 31.700 -0.369 0.000 0.791 89 H N -1.208 117.898 119.070 0.059 0.000 2.638 89 H HA 0.465 5.021 4.556 0.000 0.000 0.293 89 H C 1.121 176.494 175.328 0.076 0.000 1.316 89 H CA 0.167 56.255 56.048 0.066 0.000 1.099 89 H CB -0.388 29.413 29.762 0.063 0.000 1.515 89 H HN 0.145 nan 8.280 nan 0.000 0.505 90 G N 0.953 109.830 108.800 0.128 0.000 3.264 90 G HA2 0.355 4.316 3.960 0.000 0.000 0.168 90 G HA3 0.355 4.316 3.960 0.000 0.000 0.168 90 G C -2.535 172.439 174.900 0.123 0.000 1.145 90 G CA -1.143 44.034 45.100 0.128 0.000 0.855 90 G HN 0.009 nan 8.290 nan 0.000 0.629 91 P HA 0.162 nan 4.420 nan 0.000 0.274 91 P C -0.487 176.854 177.300 0.067 0.000 1.231 91 P CA -0.443 62.718 63.100 0.102 0.000 0.790 91 P CB 0.657 32.411 31.700 0.089 0.000 0.951 92 N N 1.592 120.326 118.700 0.058 0.000 3.254 92 N HA 0.177 4.917 4.740 0.000 0.000 0.308 92 N C -0.703 174.825 175.510 0.031 0.000 1.281 92 N CA -0.169 52.903 53.050 0.037 0.000 1.212 92 N CB -0.196 38.310 38.487 0.032 0.000 1.478 92 N HN 0.184 nan 8.380 nan 0.000 0.548 93 V N -1.522 118.409 119.914 0.029 0.000 3.007 93 V HA 0.626 4.747 4.120 0.000 0.000 0.311 93 V C -0.251 175.853 176.094 0.017 0.000 1.120 93 V CA -0.633 61.678 62.300 0.017 0.000 0.980 93 V CB 1.780 33.604 31.823 0.002 0.000 1.033 93 V HN -0.014 nan 8.190 nan 0.000 0.429 94 T N 3.239 117.799 114.554 0.010 0.000 2.812 94 T HA 0.718 5.068 4.350 0.000 0.000 0.282 94 T C -0.486 174.212 174.700 -0.004 0.000 0.990 94 T CA -0.330 61.781 62.100 0.019 0.000 0.960 94 T CB 1.336 70.220 68.868 0.027 0.000 0.948 94 T HN 1.539 nan 8.240 nan 0.000 0.438 95 V N 1.814 121.725 119.914 -0.006 0.000 2.656 95 V HA 0.687 4.807 4.120 0.000 0.000 0.307 95 V C -0.137 175.957 176.094 0.000 0.000 1.051 95 V CA -1.414 60.852 62.300 -0.057 0.000 0.893 95 V CB 1.670 33.371 31.823 -0.205 0.000 0.999 95 V HN 0.850 nan 8.190 nan 0.000 0.426 96 R N 3.061 123.560 120.500 -0.002 0.000 2.442 96 R HA 0.706 5.046 4.340 0.000 0.000 0.291 96 R C -0.153 176.170 176.300 0.037 0.000 1.069 96 R CA 0.650 56.773 56.100 0.038 0.000 1.022 96 R CB 0.774 31.092 30.300 0.029 0.000 0.976 96 R HN 1.261 nan 8.270 nan 0.000 0.443 97 A N 4.129 127.018 122.820 0.115 0.000 2.539 97 A HA 0.365 4.686 4.320 0.000 0.000 0.296 97 A C -1.257 176.464 177.584 0.228 0.000 1.073 97 A CA -1.061 51.075 52.037 0.166 0.000 0.700 97 A CB 1.428 20.602 19.000 0.291 0.000 1.296 97 A HN 0.789 nan 8.150 nan 0.000 0.405 98 N N 0.817 119.655 118.700 0.230 0.000 2.468 98 N HA 0.340 5.080 4.740 0.000 0.000 0.265 98 N C -0.894 174.816 175.510 0.334 0.000 1.199 98 N CA 0.687 53.878 53.050 0.236 0.000 0.928 98 N CB 0.488 39.090 38.487 0.193 0.000 1.059 98 N HN 0.520 nan 8.380 nan 0.000 0.467 99 I N 1.159 121.876 120.570 0.244 0.000 2.468 99 I HA 0.290 4.460 4.170 0.000 0.000 0.285 99 I C -0.146 176.019 176.117 0.080 0.000 1.039 99 I CA -0.993 60.377 61.300 0.116 0.000 1.074 99 I CB 1.793 39.842 38.000 0.081 0.000 1.228 99 I HN 0.352 nan 8.210 nan 0.000 0.436 100 A N 5.211 128.021 122.820 -0.017 0.000 2.302 100 A HA 0.729 5.049 4.320 0.000 0.000 0.295 100 A C 0.330 177.851 177.584 -0.106 0.000 1.235 100 A CA -0.346 51.695 52.037 0.007 0.000 0.876 100 A CB 0.349 19.396 19.000 0.079 0.000 1.133 100 A HN 0.805 nan 8.150 nan 0.000 0.533 101 A N 4.131 126.969 122.820 0.029 0.000 2.279 101 A HA 0.555 4.875 4.320 0.000 0.000 0.306 101 A C 0.076 177.644 177.584 -0.027 0.000 1.300 101 A CA -0.371 51.691 52.037 0.041 0.000 0.925 101 A CB -0.311 18.752 19.000 0.106 0.000 1.152 101 A HN 0.772 nan 8.150 nan 0.000 0.544 102 I N 3.240 123.740 120.570 -0.116 0.000 2.471 102 I HA 0.108 4.278 4.170 0.000 0.000 0.286 102 I C 1.511 177.626 176.117 -0.003 0.000 1.079 102 I CA 0.372 61.608 61.300 -0.107 0.000 1.398 102 I CB 1.255 39.110 38.000 -0.242 0.000 1.403 102 I HN 0.854 nan 8.210 nan 0.000 0.530 103 T N 0.774 115.350 114.554 0.037 0.000 2.955 103 T HA 0.295 4.645 4.350 0.000 0.000 0.251 103 T C 0.542 175.265 174.700 0.038 0.000 1.002 103 T CA -0.177 61.932 62.100 0.015 0.000 0.970 103 T CB 0.441 69.319 68.868 0.016 0.000 1.091 103 T HN 0.511 nan 8.240 nan 0.000 0.495 104 E N 0.990 121.242 120.200 0.085 0.000 2.336 104 E HA 0.639 4.989 4.350 0.000 0.000 0.267 104 E C -1.200 175.479 176.600 0.132 0.000 0.906 104 E CA -0.697 55.761 56.400 0.096 0.000 0.781 104 E CB 2.487 32.239 29.700 0.086 0.000 1.261 104 E HN 0.442 nan 8.360 nan 0.000 0.436 105 S N 0.889 116.659 115.700 0.117 0.000 2.615 105 S HA 0.570 5.041 4.470 0.000 0.000 0.269 105 S C -1.711 172.977 174.600 0.147 0.000 1.161 105 S CA -0.987 57.286 58.200 0.122 0.000 0.817 105 S CB 2.135 65.367 63.200 0.054 0.000 1.131 105 S HN 0.484 nan 8.310 nan 0.000 0.467 106 D N -0.071 120.440 120.400 0.184 0.000 2.591 106 D HA 0.397 5.037 4.640 0.000 0.000 0.222 106 D C -1.044 175.396 176.300 0.234 0.000 1.360 106 D CA -0.350 53.768 54.000 0.198 0.000 0.967 106 D CB 0.671 41.563 40.800 0.153 0.000 1.456 106 D HN 0.777 nan 8.370 nan 0.000 0.588 107 K N 1.886 122.444 120.400 0.262 0.000 3.088 107 K HA -0.265 4.056 4.320 0.000 0.000 0.273 107 K C 0.189 176.950 176.600 0.268 0.000 1.111 107 K CA 0.874 57.311 56.287 0.251 0.000 0.803 107 K CB -1.387 31.227 32.500 0.189 0.000 1.226 107 K HN 0.444 nan 8.250 nan 0.000 0.485 108 F N 0.294 120.299 119.950 0.091 0.000 2.289 108 F HA 0.266 4.793 4.527 0.000 0.000 0.280 108 F C 0.660 176.434 175.800 -0.044 0.000 1.045 108 F CA 0.106 58.110 58.000 0.005 0.000 1.236 108 F CB 0.277 39.206 39.000 -0.119 0.000 1.116 108 F HN -0.063 nan 8.300 nan 0.000 0.550 109 F N 2.070 122.006 119.950 -0.023 0.000 2.471 109 F HA 0.290 4.817 4.527 0.000 0.000 0.353 109 F C 0.059 175.803 175.800 -0.092 0.000 1.113 109 F CA -0.235 57.593 58.000 -0.287 0.000 1.262 109 F CB 0.301 39.237 39.000 -0.107 0.000 1.146 109 F HN -0.235 nan 8.300 nan 0.000 0.578 110 I N 2.369 122.813 120.570 -0.211 0.000 2.493 110 I HA 0.156 4.327 4.170 0.000 0.000 0.298 110 I C 0.040 175.885 176.117 -0.453 0.000 0.998 110 I CA -0.732 60.397 61.300 -0.285 0.000 1.137 110 I CB 1.510 39.365 38.000 -0.240 0.000 1.310 110 I HN 0.580 nan 8.210 nan 0.000 0.445 111 N N 4.359 122.584 118.700 -0.791 0.000 2.438 111 N HA 0.093 4.833 4.740 0.000 0.000 0.267 111 N C 0.697 176.007 175.510 -0.335 0.000 1.222 111 N CA 0.610 53.193 53.050 -0.779 0.000 0.930 111 N CB 0.438 38.341 38.487 -0.973 0.000 1.083 111 N HN 1.003 nan 8.380 nan 0.000 0.476 112 G N 2.392 111.083 108.800 -0.182 0.000 2.256 112 G HA2 -0.281 3.680 3.960 0.000 0.000 0.272 112 G HA3 -0.281 3.680 3.960 0.000 0.000 0.272 112 G C 0.760 175.585 174.900 -0.125 0.000 1.076 112 G CA 0.496 45.538 45.100 -0.097 0.000 0.882 112 G HN 0.731 nan 8.290 nan 0.000 0.497 113 S N -0.724 114.845 115.700 -0.220 0.000 2.441 113 S HA 0.102 4.572 4.470 0.000 0.000 0.224 113 S C 1.452 175.942 174.600 -0.184 0.000 1.043 113 S CA 1.243 59.284 58.200 -0.264 0.000 0.948 113 S CB -0.038 62.744 63.200 -0.695 0.000 0.810 113 S HN 1.629 nan 8.310 nan 0.000 0.504 114 N N 0.255 118.813 118.700 -0.238 0.000 2.984 114 N HA -0.113 4.627 4.740 0.000 0.000 0.227 114 N C -0.402 174.882 175.510 -0.377 0.000 0.903 114 N CA 1.471 54.382 53.050 -0.232 0.000 0.995 114 N CB -1.809 36.586 38.487 -0.153 0.000 1.065 114 N HN 0.875 nan 8.380 nan 0.000 0.585 115 W N -0.083 121.030 121.300 -0.311 0.000 2.627 115 W HA 0.710 5.370 4.660 0.000 0.000 0.339 115 W C 0.082 176.557 176.519 -0.073 0.000 1.058 115 W CA -0.551 56.640 57.345 -0.257 0.000 1.223 115 W CB 0.625 29.992 29.460 -0.156 0.000 1.389 115 W HN -0.056 nan 8.180 nan 0.000 0.541 116 E N 1.602 121.976 120.200 0.291 0.000 2.601 116 E HA 0.322 4.673 4.350 0.000 0.000 0.219 116 E C 0.652 177.517 176.600 0.442 0.000 0.964 116 E CA 0.072 56.573 56.400 0.169 0.000 1.050 116 E CB 1.483 31.189 29.700 0.011 0.000 1.068 116 E HN 0.642 nan 8.360 nan 0.000 0.496 117 G N 0.046 109.173 108.800 0.546 0.000 2.682 117 G HA2 0.668 4.628 3.960 0.000 0.000 0.303 117 G HA3 0.668 4.628 3.960 0.000 0.000 0.303 117 G C -1.712 173.330 174.900 0.236 0.000 1.341 117 G CA -0.675 44.639 45.100 0.358 0.000 0.784 117 G HN 0.058 nan 8.290 nan 0.000 0.497 118 I N -0.563 120.065 120.570 0.096 0.000 2.686 118 I HA 0.649 4.819 4.170 0.000 0.000 0.295 118 I C -1.752 174.449 176.117 0.140 0.000 1.114 118 I CA -1.170 60.150 61.300 0.035 0.000 1.038 118 I CB 2.240 40.324 38.000 0.140 0.000 1.238 118 I HN 0.460 nan 8.210 nan 0.000 0.420 119 L N 7.511 128.783 121.223 0.082 0.000 2.295 119 L HA 0.657 4.998 4.340 0.000 0.000 0.281 119 L C -0.051 176.837 176.870 0.030 0.000 1.018 119 L CA -0.072 54.829 54.840 0.101 0.000 0.841 119 L CB 1.036 43.039 42.059 -0.093 0.000 1.218 119 L HN 0.628 nan 8.230 nan 0.000 0.424 120 G N 5.342 114.210 108.800 0.114 0.000 2.372 120 G HA2 0.391 4.352 3.960 0.000 0.000 0.286 120 G HA3 0.391 4.352 3.960 0.000 0.000 0.286 120 G C 0.391 175.305 174.900 0.022 0.000 1.153 120 G CA -0.344 44.802 45.100 0.077 0.000 0.985 120 G HN 0.745 nan 8.290 nan 0.000 0.429 121 L N 1.979 123.169 121.223 -0.055 0.000 2.693 121 L HA 0.275 4.615 4.340 0.000 0.000 0.235 121 L C 1.880 178.754 176.870 0.005 0.000 1.127 121 L CA -0.126 54.636 54.840 -0.131 0.000 0.914 121 L CB 0.051 41.826 42.059 -0.474 0.000 1.193 121 L HN 0.586 nan 8.230 nan 0.000 0.502 122 A N -0.737 122.062 122.820 -0.036 0.000 2.260 122 A HA 0.388 4.708 4.320 0.000 0.000 0.278 122 A C -0.626 176.709 177.584 -0.414 0.000 1.269 122 A CA -0.078 51.731 52.037 -0.379 0.000 0.824 122 A CB 0.010 18.852 19.000 -0.264 0.000 1.238 122 A HN 0.091 nan 8.150 nan 0.000 0.507 123 Y N -1.968 118.217 120.300 -0.191 0.000 2.326 123 Y HA 0.431 4.981 4.550 0.000 0.000 0.324 123 Y C 1.610 177.493 175.900 -0.028 0.000 1.291 123 Y CA 0.199 58.256 58.100 -0.071 0.000 1.348 123 Y CB 0.961 39.386 38.460 -0.059 0.000 1.294 123 Y HN 0.629 nan 8.280 nan 0.000 0.525 124 A N 0.458 123.395 122.820 0.195 0.000 2.070 124 A HA -0.194 4.126 4.320 0.000 0.000 0.220 124 A C 1.931 179.568 177.584 0.088 0.000 1.159 124 A CA 1.639 53.745 52.037 0.114 0.000 0.656 124 A CB -0.810 18.254 19.000 0.107 0.000 0.800 124 A HN 0.953 nan 8.150 nan 0.000 0.453 125 E N 0.414 120.681 120.200 0.111 0.000 2.219 125 E HA -0.180 4.170 4.350 0.000 0.000 0.198 125 E C 1.415 178.061 176.600 0.077 0.000 0.998 125 E CA 1.586 58.043 56.400 0.095 0.000 0.818 125 E CB -0.258 29.524 29.700 0.136 0.000 0.741 125 E HN 0.819 nan 8.360 nan 0.000 0.477 126 I N -2.950 117.634 120.570 0.024 0.000 3.936 126 I HA 0.473 4.643 4.170 0.000 0.000 0.330 126 I C 0.337 176.423 176.117 -0.051 0.000 1.509 126 I CA -0.691 60.580 61.300 -0.048 0.000 1.126 126 I CB 0.515 38.364 38.000 -0.253 0.000 1.115 126 I HN -0.051 nan 8.210 nan 0.000 0.424 127 A N 2.012 124.828 122.820 -0.006 0.000 2.371 127 A HA 0.655 4.976 4.320 0.000 0.000 0.257 127 A C 0.063 177.643 177.584 -0.007 0.000 1.089 127 A CA -0.285 51.758 52.037 0.011 0.000 0.794 127 A CB 0.466 19.495 19.000 0.049 0.000 1.029 127 A HN 0.375 nan 8.150 nan 0.000 0.488 128 R N 1.789 122.277 120.500 -0.021 0.000 2.732 128 R HA 0.408 4.749 4.340 0.000 0.000 0.278 128 R C -2.220 174.083 176.300 0.004 0.000 0.976 128 R CA -2.326 53.743 56.100 -0.050 0.000 0.963 128 R CB 0.803 31.006 30.300 -0.161 0.000 1.150 128 R HN 0.499 nan 8.270 nan 0.000 0.478 129 P HA -0.063 nan 4.420 nan 0.000 0.229 129 P C -0.463 176.833 177.300 -0.007 0.000 1.160 129 P CA 1.101 64.194 63.100 -0.013 0.000 0.777 129 P CB 0.355 32.062 31.700 0.011 0.000 0.814 130 D N -2.013 118.393 120.400 0.010 0.000 2.692 130 D HA 0.011 4.652 4.640 0.000 0.000 0.290 130 D C -0.167 176.148 176.300 0.026 0.000 1.281 130 D CA -0.617 53.391 54.000 0.013 0.000 0.804 130 D CB -0.412 40.395 40.800 0.013 0.000 1.331 130 D HN -0.260 nan 8.370 nan 0.000 0.432 131 D N -0.984 119.432 120.400 0.027 0.000 2.371 131 D HA -0.076 4.564 4.640 0.000 0.000 0.234 131 D C 0.942 177.266 176.300 0.040 0.000 1.049 131 D CA 0.756 54.778 54.000 0.037 0.000 0.907 131 D CB -0.409 40.411 40.800 0.034 0.000 0.891 131 D HN 0.275 nan 8.370 nan 0.000 0.531 132 S N -0.833 114.888 115.700 0.036 0.000 2.535 132 S HA 0.075 4.546 4.470 0.000 0.000 0.214 132 S C 0.784 175.412 174.600 0.046 0.000 0.980 132 S CA -0.669 57.553 58.200 0.036 0.000 0.907 132 S CB -0.349 62.868 63.200 0.028 0.000 0.790 132 S HN 0.159 nan 8.310 nan 0.000 0.510 133 L N 3.489 124.745 121.223 0.055 0.000 2.401 133 L HA 0.338 4.678 4.340 0.000 0.000 0.283 133 L C 0.314 177.234 176.870 0.084 0.000 1.151 133 L CA -0.012 54.871 54.840 0.072 0.000 0.942 133 L CB -0.122 41.986 42.059 0.082 0.000 1.283 133 L HN 0.279 nan 8.230 nan 0.000 0.442 134 E N 5.903 126.149 120.200 0.076 0.000 2.585 134 E HA 0.025 4.375 4.350 0.000 0.000 0.252 134 E C -2.071 174.592 176.600 0.105 0.000 0.981 134 E CA -1.350 55.096 56.400 0.076 0.000 0.943 134 E CB 0.564 30.294 29.700 0.050 0.000 0.923 134 E HN 0.407 nan 8.360 nan 0.000 0.486 135 P HA -0.050 nan 4.420 nan 0.000 0.272 135 P C 0.071 177.463 177.300 0.153 0.000 1.240 135 P CA -0.129 63.063 63.100 0.155 0.000 0.791 135 P CB 0.376 32.155 31.700 0.131 0.000 0.978 136 F N 0.967 120.937 119.950 0.033 0.000 2.126 136 F HA -0.184 4.343 4.527 0.000 0.000 0.299 136 F C 1.987 177.758 175.800 -0.048 0.000 1.096 136 F CA 1.448 59.408 58.000 -0.067 0.000 1.255 136 F CB -0.611 38.240 39.000 -0.249 0.000 0.997 136 F HN 0.188 nan 8.300 nan 0.000 0.479 137 F N 1.265 121.177 119.950 -0.063 0.000 2.186 137 F HA -0.113 4.414 4.527 0.000 0.000 0.299 137 F C 1.949 177.666 175.800 -0.140 0.000 1.090 137 F CA 1.943 59.862 58.000 -0.135 0.000 1.307 137 F CB -0.621 38.374 39.000 -0.008 0.000 1.019 137 F HN -0.024 nan 8.300 nan 0.000 0.489 138 D N -0.692 119.747 120.400 0.064 0.000 2.104 138 D HA -0.196 4.444 4.640 0.000 0.000 0.194 138 D C 2.404 178.621 176.300 -0.139 0.000 0.994 138 D CA 1.846 55.851 54.000 0.008 0.000 0.830 138 D CB -0.322 40.517 40.800 0.064 0.000 0.959 138 D HN 0.154 nan 8.370 nan 0.000 0.452 139 S N 0.105 115.681 115.700 -0.206 0.000 2.353 139 S HA -0.151 4.319 4.470 0.000 0.000 0.222 139 S C 1.798 176.159 174.600 -0.399 0.000 1.035 139 S CA 0.489 58.528 58.200 -0.268 0.000 1.025 139 S CB -0.417 62.618 63.200 -0.275 0.000 0.902 139 S HN 0.179 nan 8.310 nan 0.000 0.440 140 L N 2.066 122.891 121.223 -0.664 0.000 1.997 140 L HA -0.125 4.216 4.340 0.000 0.000 0.216 140 L C 2.231 178.820 176.870 -0.468 0.000 1.074 140 L CA 1.769 56.203 54.840 -0.677 0.000 0.763 140 L CB -0.886 40.606 42.059 -0.944 0.000 0.890 140 L HN 0.159 nan 8.230 nan 0.000 0.434 141 V N -0.266 119.364 119.914 -0.472 0.000 2.295 141 V HA -0.298 3.822 4.120 0.000 0.000 0.246 141 V C 2.600 178.575 176.094 -0.198 0.000 1.049 141 V CA 2.181 64.302 62.300 -0.298 0.000 1.024 141 V CB -0.683 31.023 31.823 -0.195 0.000 0.648 141 V HN 0.473 nan 8.190 nan 0.000 0.447 142 K N -0.266 120.030 120.400 -0.173 0.000 2.097 142 K HA -0.179 4.142 4.320 0.000 0.000 0.205 142 K C 2.100 178.610 176.600 -0.149 0.000 1.050 142 K CA 1.444 57.651 56.287 -0.133 0.000 0.938 142 K CB -0.183 32.259 32.500 -0.097 0.000 0.718 142 K HN 0.536 nan 8.250 nan 0.000 0.442 143 Q N 0.304 120.005 119.800 -0.165 0.000 2.432 143 Q HA -0.017 4.323 4.340 0.000 0.000 0.205 143 Q C 0.609 176.528 176.000 -0.134 0.000 0.945 143 Q CA 0.688 56.408 55.803 -0.138 0.000 0.924 143 Q CB 0.558 29.216 28.738 -0.132 0.000 1.016 143 Q HN 0.352 nan 8.270 nan 0.000 0.503 144 T N -4.235 110.222 114.554 -0.161 0.000 2.742 144 T HA 0.253 4.603 4.350 0.000 0.000 0.282 144 T C 0.310 174.914 174.700 -0.161 0.000 1.025 144 T CA -0.821 61.215 62.100 -0.107 0.000 1.020 144 T CB 0.979 69.802 68.868 -0.075 0.000 1.317 144 T HN 0.042 nan 8.240 nan 0.000 0.538 145 H N -0.617 118.430 119.070 -0.038 0.000 2.526 145 H HA 0.287 4.843 4.556 0.000 0.000 0.274 145 H C 0.273 175.598 175.328 -0.006 0.000 0.999 145 H CA -0.019 56.020 56.048 -0.016 0.000 1.157 145 H CB 0.181 29.943 29.762 0.000 0.000 1.407 145 H HN 0.252 nan 8.280 nan 0.000 0.568 146 V N 4.300 124.242 119.914 0.047 0.000 2.493 146 V HA -0.010 4.110 4.120 0.000 0.000 0.292 146 V C -1.737 174.378 176.094 0.036 0.000 1.016 146 V CA -1.002 61.319 62.300 0.035 0.000 1.097 146 V CB 0.462 32.253 31.823 -0.054 0.000 0.947 146 V HN 0.144 nan 8.190 nan 0.000 0.479 147 P HA 0.021 nan 4.420 nan 0.000 0.268 147 P C -0.007 177.397 177.300 0.173 0.000 1.208 147 P CA -0.185 62.985 63.100 0.117 0.000 0.777 147 P CB 0.310 32.090 31.700 0.134 0.000 0.875 148 N N 2.539 121.350 118.700 0.186 0.000 3.178 148 N HA 0.200 4.941 4.740 0.000 0.000 0.300 148 N C -1.025 174.674 175.510 0.315 0.000 1.242 148 N CA 0.212 53.451 53.050 0.315 0.000 1.192 148 N CB -1.220 37.400 38.487 0.221 0.000 1.463 148 N HN 0.344 nan 8.380 nan 0.000 0.539 149 L N 1.895 123.347 121.223 0.382 0.000 2.666 149 L HA 0.498 4.838 4.340 0.000 0.000 0.259 149 L C -1.795 175.193 176.870 0.197 0.000 0.919 149 L CA -0.880 54.030 54.840 0.117 0.000 0.927 149 L CB 0.877 42.966 42.059 0.050 0.000 1.423 149 L HN 0.119 nan 8.230 nan 0.000 0.426 150 F N 1.734 121.628 119.950 -0.094 0.000 2.613 150 F HA 0.937 5.464 4.527 0.000 0.000 0.314 150 F C -0.757 174.961 175.800 -0.137 0.000 1.075 150 F CA -0.627 57.296 58.000 -0.128 0.000 0.945 150 F CB 1.805 40.654 39.000 -0.251 0.000 1.310 150 F HN 0.430 nan 8.300 nan 0.000 0.467 151 S N 1.468 117.175 115.700 0.012 0.000 2.570 151 S HA 0.855 5.326 4.470 0.000 0.000 0.286 151 S C -1.457 173.135 174.600 -0.013 0.000 1.099 151 S CA -0.856 57.235 58.200 -0.181 0.000 0.913 151 S CB 1.944 64.844 63.200 -0.501 0.000 1.085 151 S HN 0.821 nan 8.310 nan 0.000 0.480 152 L N 1.620 122.800 121.223 -0.073 0.000 2.376 152 L HA 0.525 4.865 4.340 0.000 0.000 0.275 152 L C -0.390 176.533 176.870 0.089 0.000 0.987 152 L CA -0.365 54.496 54.840 0.034 0.000 0.828 152 L CB 2.011 44.094 42.059 0.041 0.000 1.249 152 L HN 0.742 nan 8.230 nan 0.000 0.409 153 Q N 4.435 124.354 119.800 0.197 0.000 2.340 153 Q HA 0.542 4.882 4.340 0.000 0.000 0.259 153 Q C -1.445 174.539 176.000 -0.027 0.000 0.964 153 Q CA -0.543 55.367 55.803 0.179 0.000 0.900 153 Q CB 1.223 30.079 28.738 0.198 0.000 1.228 153 Q HN 0.577 nan 8.270 nan 0.000 0.449 154 L N 3.422 124.572 121.223 -0.121 0.000 2.296 154 L HA 0.517 4.858 4.340 0.000 0.000 0.286 154 L C -0.776 176.039 176.870 -0.092 0.000 1.023 154 L CA -0.944 53.680 54.840 -0.359 0.000 0.812 154 L CB 1.537 43.199 42.059 -0.663 0.000 1.223 154 L HN 0.677 nan 8.230 nan 0.000 0.421 155 c N 3.161 121.784 118.600 0.037 0.000 2.291 155 c HA 0.518 5.088 4.570 0.000 0.000 0.322 155 c C 1.303 175.491 174.090 0.164 0.000 1.205 155 c CA -0.856 55.529 56.329 0.093 0.000 1.495 155 c CB 0.273 42.822 42.510 0.066 0.000 2.127 155 c HN 1.026 nan 8.230 nan 0.000 0.452 156 G N 2.492 111.369 108.800 0.129 0.000 2.394 156 G HA2 0.567 4.528 3.960 0.000 0.000 0.256 156 G HA3 0.567 4.528 3.960 0.000 0.000 0.256 156 G C -0.025 174.916 174.900 0.068 0.000 1.504 156 G CA 0.687 45.859 45.100 0.120 0.000 1.051 156 G HN 1.300 nan 8.290 nan 0.000 0.550 172 G N -1.629 107.222 108.800 0.085 0.000 2.344 172 G HA2 0.599 4.559 3.960 0.000 0.000 0.282 172 G HA3 0.599 4.559 3.960 0.000 0.000 0.282 172 G C -1.246 173.666 174.900 0.020 0.000 1.281 172 G CA 0.541 45.663 45.100 0.036 0.000 0.877 172 G HN 1.566 nan 8.290 nan 0.000 0.494 173 S N -0.395 115.320 115.700 0.024 0.000 2.548 173 S HA 0.684 5.154 4.470 0.000 0.000 0.276 173 S C -0.639 174.002 174.600 0.068 0.000 1.129 173 S CA -0.455 57.776 58.200 0.053 0.000 0.931 173 S CB 1.660 64.906 63.200 0.076 0.000 1.068 173 S HN 0.837 nan 8.310 nan 0.000 0.480 174 M N 4.662 124.298 119.600 0.060 0.000 2.018 174 M HA 0.478 4.958 4.480 0.000 0.000 0.311 174 M C -1.713 174.630 176.300 0.072 0.000 0.928 174 M CA -0.681 54.653 55.300 0.056 0.000 0.911 174 M CB 0.211 32.812 32.600 0.002 0.000 1.447 174 M HN 0.428 nan 8.290 nan 0.000 0.407 175 I N 6.571 127.185 120.570 0.073 0.000 2.308 175 I HA 0.254 4.424 4.170 0.000 0.000 0.293 175 I C -0.107 175.994 176.117 -0.027 0.000 1.078 175 I CA -0.322 60.958 61.300 -0.033 0.000 1.292 175 I CB 0.006 37.913 38.000 -0.154 0.000 1.423 175 I HN 0.711 nan 8.210 nan 0.000 0.493 176 I N 5.593 126.183 120.570 0.032 0.000 2.325 176 I HA 0.412 4.582 4.170 0.000 0.000 0.291 176 I C 1.203 177.373 176.117 0.089 0.000 1.019 176 I CA 0.274 61.674 61.300 0.167 0.000 1.302 176 I CB 1.079 39.211 38.000 0.220 0.000 1.401 176 I HN 0.863 nan 8.210 nan 0.000 0.485 177 G N 3.976 112.866 108.800 0.151 0.000 2.213 177 G HA2 -0.104 3.856 3.960 0.000 0.000 0.226 177 G HA3 -0.104 3.856 3.960 0.000 0.000 0.226 177 G C 0.220 175.152 174.900 0.052 0.000 0.992 177 G CA -0.289 44.893 45.100 0.138 0.000 0.632 177 G HN 1.095 nan 8.290 nan 0.000 0.511 178 G N -1.051 107.619 108.800 -0.216 0.000 2.634 178 G HA2 0.642 4.602 3.960 0.000 0.000 0.309 178 G HA3 0.642 4.602 3.960 0.000 0.000 0.309 178 G C -1.583 173.147 174.900 -0.283 0.000 1.299 178 G CA -0.408 44.562 45.100 -0.215 0.000 0.798 178 G HN 0.744 nan 8.290 nan 0.000 0.490 179 I N 0.941 121.518 120.570 0.012 0.000 2.465 179 I HA 0.316 4.487 4.170 0.000 0.000 0.291 179 I C -1.273 175.087 176.117 0.404 0.000 1.014 179 I CA -0.642 60.785 61.300 0.211 0.000 1.093 179 I CB 2.274 40.422 38.000 0.247 0.000 1.267 179 I HN 0.322 nan 8.210 nan 0.000 0.431 180 D N 4.985 125.632 120.400 0.412 0.000 2.412 180 D HA 0.118 4.758 4.640 0.000 0.000 0.224 180 D C 0.830 177.248 176.300 0.196 0.000 1.093 180 D CA -0.176 54.039 54.000 0.358 0.000 0.850 180 D CB 0.833 41.802 40.800 0.281 0.000 1.046 180 D HN 0.600 nan 8.370 nan 0.000 0.507 181 H N 1.713 120.847 119.070 0.108 0.000 2.489 181 H HA -0.149 4.407 4.556 0.000 0.000 0.295 181 H C 2.070 177.182 175.328 -0.360 0.000 1.082 181 H CA 1.882 57.821 56.048 -0.182 0.000 1.295 181 H CB 0.645 30.317 29.762 -0.150 0.000 1.380 181 H HN 0.363 nan 8.280 nan 0.000 0.548 182 S N -0.351 115.331 115.700 -0.030 0.000 2.515 182 S HA -0.061 4.409 4.470 0.000 0.000 0.231 182 S C 1.729 176.246 174.600 -0.138 0.000 0.987 182 S CA 0.604 58.757 58.200 -0.079 0.000 0.936 182 S CB -0.200 62.979 63.200 -0.035 0.000 0.766 182 S HN 0.452 nan 8.310 nan 0.000 0.528 183 L N 0.039 121.121 121.223 -0.235 0.000 2.509 183 L HA 0.301 4.641 4.340 0.000 0.000 0.222 183 L C 0.535 177.268 176.870 -0.229 0.000 1.123 183 L CA -0.140 54.507 54.840 -0.322 0.000 0.856 183 L CB -0.374 41.297 42.059 -0.646 0.000 0.985 183 L HN 0.560 nan 8.230 nan 0.000 0.456 184 Y N -1.774 118.359 120.300 -0.278 0.000 2.605 184 Y HA 0.697 5.248 4.550 0.000 0.000 0.343 184 Y C -0.151 175.750 175.900 0.003 0.000 1.036 184 Y CA -1.549 56.493 58.100 -0.096 0.000 1.065 184 Y CB 0.895 39.330 38.460 -0.041 0.000 1.288 184 Y HN -0.087 nan 8.280 nan 0.000 0.481 185 T N -0.951 113.694 114.554 0.152 0.000 2.942 185 T HA 0.790 5.140 4.350 0.000 0.000 0.289 185 T C 0.477 175.326 174.700 0.248 0.000 1.044 185 T CA -0.210 61.952 62.100 0.104 0.000 1.023 185 T CB 1.073 69.989 68.868 0.080 0.000 1.123 185 T HN 2.168 nan 8.240 nan 0.000 0.512 186 G N 1.341 110.257 108.800 0.193 0.000 2.539 186 G HA2 -0.085 3.876 3.960 0.000 0.000 0.256 186 G HA3 -0.085 3.876 3.960 0.000 0.000 0.256 186 G C -0.203 174.861 174.900 0.273 0.000 1.233 186 G CA -0.161 45.065 45.100 0.209 0.000 0.936 186 G HN 1.253 nan 8.290 nan 0.000 0.571 187 S N -0.492 115.332 115.700 0.206 0.000 2.501 187 S HA 0.650 5.120 4.470 0.000 0.000 0.301 187 S C 0.231 174.783 174.600 -0.079 0.000 1.096 187 S CA -0.542 57.692 58.200 0.058 0.000 1.063 187 S CB 1.542 64.704 63.200 -0.062 0.000 1.042 187 S HN 0.649 nan 8.310 nan 0.000 0.494 188 L N 2.938 123.977 121.223 -0.306 0.000 2.325 188 L HA 0.296 4.636 4.340 0.000 0.000 0.284 188 L C -0.973 175.505 176.870 -0.654 0.000 1.089 188 L CA -0.168 54.350 54.840 -0.538 0.000 0.836 188 L CB 0.208 41.869 42.059 -0.663 0.000 1.184 188 L HN 0.636 nan 8.230 nan 0.000 0.444 189 W N 3.190 124.093 121.300 -0.661 0.000 2.438 189 W HA 0.416 5.076 4.660 0.000 0.000 0.324 189 W C -0.527 175.373 176.519 -1.031 0.000 1.119 189 W CA -0.121 56.677 57.345 -0.913 0.000 1.221 189 W CB 0.819 29.420 29.460 -1.432 0.000 1.253 189 W HN 0.229 nan 8.180 nan 0.000 0.555 190 Y N 1.404 121.489 120.300 -0.359 0.000 2.364 190 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 190 Y C 0.482 176.534 175.900 0.253 0.000 0.975 190 Y CA -0.821 57.239 58.100 -0.067 0.000 1.089 190 Y CB 2.175 40.580 38.460 -0.091 0.000 1.192 190 Y HN 0.151 nan 8.280 nan 0.000 0.454 191 T N 5.477 120.357 114.554 0.544 0.000 2.859 191 T HA 0.467 4.817 4.350 0.000 0.000 0.281 191 T C -2.738 172.134 174.700 0.285 0.000 1.005 191 T CA -2.509 59.875 62.100 0.472 0.000 1.025 191 T CB 0.913 70.036 68.868 0.425 0.000 0.977 191 T HN 0.243 nan 8.240 nan 0.000 0.458 192 P HA 0.216 nan 4.420 nan 0.000 0.269 192 P C -0.484 176.916 177.300 0.166 0.000 1.215 192 P CA -0.120 63.075 63.100 0.159 0.000 0.780 192 P CB 0.279 32.057 31.700 0.129 0.000 0.898 193 I N 2.920 123.586 120.570 0.159 0.000 2.396 193 I HA 0.141 4.312 4.170 0.000 0.000 0.289 193 I C 2.007 178.216 176.117 0.153 0.000 1.056 193 I CA -0.018 61.398 61.300 0.193 0.000 1.365 193 I CB 0.575 38.716 38.000 0.235 0.000 1.407 193 I HN 0.434 nan 8.210 nan 0.000 0.509 194 R N 5.654 126.260 120.500 0.178 0.000 2.055 194 R HA 0.071 4.412 4.340 0.000 0.000 0.228 194 R C 0.904 177.271 176.300 0.111 0.000 1.143 194 R CA 1.152 57.339 56.100 0.145 0.000 0.945 194 R CB 0.314 30.719 30.300 0.175 0.000 0.841 194 R HN 0.570 nan 8.270 nan 0.000 0.429 195 R N -0.036 120.569 120.500 0.174 0.000 2.854 195 R HA 0.180 4.521 4.340 0.000 0.000 0.271 195 R C -1.213 175.188 176.300 0.168 0.000 0.994 195 R CA -0.480 55.670 56.100 0.083 0.000 0.945 195 R CB 1.840 32.091 30.300 -0.082 0.000 1.194 195 R HN 0.090 nan 8.270 nan 0.000 0.476 196 E N 3.446 123.600 120.200 -0.077 0.000 2.206 196 E HA 0.104 4.454 4.350 0.000 0.000 0.244 196 E C -0.361 176.133 176.600 -0.177 0.000 1.055 196 E CA -0.212 55.878 56.400 -0.517 0.000 0.970 196 E CB 0.413 29.528 29.700 -0.975 0.000 1.256 196 E HN 0.478 nan 8.360 nan 0.000 0.456 197 W N 0.878 122.125 121.300 -0.088 0.000 4.502 197 W HA 0.210 4.870 4.660 0.000 0.000 0.167 197 W C -0.147 176.346 176.519 -0.044 0.000 3.423 197 W CA -0.259 57.075 57.345 -0.018 0.000 1.274 197 W CB -0.712 28.723 29.460 -0.042 0.000 2.073 197 W HN -0.010 nan 8.180 nan 0.000 0.398 198 Y N 0.811 120.825 120.300 -0.477 0.000 2.258 198 Y HA 0.177 4.727 4.550 0.000 0.000 0.345 198 Y C 0.059 175.872 175.900 -0.145 0.000 1.303 198 Y CA 0.024 57.880 58.100 -0.406 0.000 1.537 198 Y CB -0.078 37.998 38.460 -0.641 0.000 1.383 198 Y HN -0.120 nan 8.280 nan 0.000 0.606 199 Y N 0.805 121.290 120.300 0.309 0.000 2.636 199 Y HA 0.109 4.659 4.550 0.000 0.000 0.334 199 Y C 0.442 176.486 175.900 0.240 0.000 1.286 199 Y CA -0.329 57.969 58.100 0.331 0.000 1.688 199 Y CB -0.345 38.348 38.460 0.389 0.000 1.662 199 Y HN 0.437 nan 8.280 nan 0.000 0.465 200 E N 2.433 122.835 120.200 0.338 0.000 2.313 200 E HA 0.451 4.801 4.350 0.000 0.000 0.276 200 E C -0.672 176.080 176.600 0.253 0.000 1.031 200 E CA -0.548 56.020 56.400 0.281 0.000 0.857 200 E CB 0.904 30.855 29.700 0.418 0.000 1.040 200 E HN 0.399 nan 8.360 nan 0.000 0.408 201 V N 1.386 121.418 119.914 0.197 0.000 3.156 201 V HA 0.646 4.767 4.120 0.000 0.000 0.311 201 V C -0.501 175.672 176.094 0.132 0.000 1.208 201 V CA -1.006 61.391 62.300 0.162 0.000 1.063 201 V CB 1.620 33.529 31.823 0.144 0.000 1.098 201 V HN 0.644 nan 8.190 nan 0.000 0.452 202 I N 1.413 122.043 120.570 0.100 0.000 2.439 202 I HA 0.490 4.661 4.170 0.000 0.000 0.285 202 I C -0.838 175.299 176.117 0.034 0.000 1.021 202 I CA -0.371 60.981 61.300 0.088 0.000 1.091 202 I CB 1.762 39.821 38.000 0.098 0.000 1.242 202 I HN 0.522 nan 8.210 nan 0.000 0.439 203 I N 6.919 127.514 120.570 0.041 0.000 2.342 203 I HA 0.130 4.300 4.170 0.000 0.000 0.291 203 I C 1.084 177.244 176.117 0.072 0.000 1.010 203 I CA -0.197 61.094 61.300 -0.016 0.000 1.308 203 I CB 1.470 39.438 38.000 -0.053 0.000 1.400 203 I HN 0.469 nan 8.210 nan 0.000 0.488 204 V N 2.623 122.541 119.914 0.006 0.000 3.605 204 V HA 0.433 4.553 4.120 0.000 0.000 0.284 204 V C 0.481 176.573 176.094 -0.004 0.000 1.386 204 V CA -0.020 62.310 62.300 0.051 0.000 1.053 204 V CB -0.122 31.706 31.823 0.008 0.000 0.857 204 V HN 0.844 nan 8.190 nan 0.000 0.436 205 R N -0.333 120.061 120.500 -0.176 0.000 2.634 205 R HA 0.698 5.038 4.340 0.000 0.000 0.263 205 R C -2.397 173.625 176.300 -0.462 0.000 1.060 205 R CA -0.373 55.529 56.100 -0.330 0.000 0.898 205 R CB 2.679 32.599 30.300 -0.633 0.000 1.253 205 R HN 0.058 nan 8.270 nan 0.000 0.461 206 V N 2.700 122.300 119.914 -0.524 0.000 2.577 206 V HA 0.444 4.565 4.120 0.000 0.000 0.303 206 V C -0.802 175.199 176.094 -0.154 0.000 1.042 206 V CA -0.767 61.303 62.300 -0.382 0.000 0.872 206 V CB 1.873 33.348 31.823 -0.579 0.000 0.998 206 V HN 0.776 nan 8.190 nan 0.000 0.423 207 E N 4.493 124.657 120.200 -0.060 0.000 2.212 207 E HA 0.608 4.958 4.350 0.000 0.000 0.268 207 E C -1.324 175.269 176.600 -0.011 0.000 0.902 207 E CA -0.852 55.535 56.400 -0.021 0.000 0.779 207 E CB 2.554 32.271 29.700 0.027 0.000 1.172 207 E HN 0.410 nan 8.360 nan 0.000 0.409 208 I N 3.162 123.732 120.570 0.000 0.000 2.354 208 I HA 0.187 4.357 4.170 0.000 0.000 0.286 208 I C -0.009 176.133 176.117 0.040 0.000 1.007 208 I CA -0.664 60.651 61.300 0.025 0.000 1.167 208 I CB 0.584 38.594 38.000 0.017 0.000 1.320 208 I HN 0.597 nan 8.210 nan 0.000 0.458 209 N N 5.135 123.873 118.700 0.063 0.000 2.721 209 N HA -0.212 4.528 4.740 0.000 0.000 0.249 209 N C 1.195 176.727 175.510 0.037 0.000 1.072 209 N CA 1.385 54.472 53.050 0.062 0.000 0.710 209 N CB -0.744 37.786 38.487 0.071 0.000 0.993 209 N HN 1.121 nan 8.380 nan 0.000 0.547 210 G N -1.219 107.597 108.800 0.027 0.000 2.253 210 G HA2 -0.376 3.585 3.960 0.000 0.000 0.251 210 G HA3 -0.376 3.585 3.960 0.000 0.000 0.251 210 G C -0.056 174.843 174.900 -0.001 0.000 0.998 210 G CA 0.534 45.643 45.100 0.015 0.000 0.621 210 G HN 0.641 nan 8.290 nan 0.000 0.524 211 Q N 1.249 121.049 119.800 -0.000 0.000 2.307 211 Q HA 0.410 4.750 4.340 0.000 0.000 0.259 211 Q C -0.374 175.613 176.000 -0.023 0.000 0.998 211 Q CA -0.500 55.296 55.803 -0.012 0.000 0.923 211 Q CB 0.498 29.231 28.738 -0.008 0.000 1.196 211 Q HN 0.295 nan 8.270 nan 0.000 0.416 212 D N 3.562 123.940 120.400 -0.038 0.000 2.450 212 D HA -0.087 4.554 4.640 0.000 0.000 0.247 212 D C 0.703 176.995 176.300 -0.014 0.000 1.162 212 D CA -0.008 53.964 54.000 -0.047 0.000 0.879 212 D CB 0.885 41.645 40.800 -0.066 0.000 1.163 212 D HN 0.561 nan 8.370 nan 0.000 0.472 213 L N 3.473 124.703 121.223 0.012 0.000 2.265 213 L HA -0.089 4.251 4.340 0.000 0.000 0.215 213 L C 1.443 178.348 176.870 0.057 0.000 1.117 213 L CA 1.190 56.062 54.840 0.054 0.000 0.782 213 L CB -0.923 41.211 42.059 0.126 0.000 0.914 213 L HN 0.785 nan 8.230 nan 0.000 0.441 214 K N -1.148 119.286 120.400 0.056 0.000 3.218 214 K HA -0.225 4.095 4.320 0.000 0.000 0.276 214 K C -0.225 176.372 176.600 -0.005 0.000 1.173 214 K CA 0.872 57.167 56.287 0.013 0.000 0.812 214 K CB -1.553 30.941 32.500 -0.011 0.000 1.275 214 K HN 0.303 nan 8.250 nan 0.000 0.504 215 M N 0.643 120.247 119.600 0.007 0.000 2.508 215 M HA 0.252 4.732 4.480 0.000 0.000 0.327 215 M C -0.571 175.580 176.300 -0.248 0.000 1.160 215 M CA -0.903 54.309 55.300 -0.146 0.000 0.980 215 M CB 1.335 33.786 32.600 -0.248 0.000 1.693 215 M HN 0.227 nan 8.290 nan 0.000 0.452 216 D N 2.121 122.376 120.400 -0.242 0.000 2.502 216 D HA -0.049 4.591 4.640 0.000 0.000 0.249 216 D C 1.154 177.225 176.300 -0.382 0.000 1.188 216 D CA -0.088 53.778 54.000 -0.224 0.000 0.890 216 D CB 0.729 41.426 40.800 -0.172 0.000 1.140 216 D HN 0.755 nan 8.370 nan 0.000 0.505 217 c N 3.783 122.228 118.600 -0.258 0.000 2.419 217 c HA -0.016 4.554 4.570 0.000 0.000 0.283 217 c C 2.153 176.152 174.090 -0.152 0.000 1.373 217 c CA -0.066 56.123 56.329 -0.232 0.000 1.781 217 c CB -0.695 41.888 42.510 0.123 0.000 1.886 217 c HN 0.648 nan 8.230 nan 0.000 0.520 218 K N 0.937 121.276 120.400 -0.102 0.000 2.160 218 K HA -0.162 4.158 4.320 0.000 0.000 0.206 218 K C 2.114 178.673 176.600 -0.068 0.000 1.047 218 K CA 1.839 58.116 56.287 -0.015 0.000 0.930 218 K CB -0.179 32.328 32.500 0.012 0.000 0.720 218 K HN 0.582 nan 8.250 nan 0.000 0.450 219 E N -0.027 120.027 120.200 -0.243 0.000 2.153 219 E HA -0.180 4.170 4.350 0.000 0.000 0.194 219 E C 1.754 178.309 176.600 -0.075 0.000 0.988 219 E CA 1.290 57.556 56.400 -0.223 0.000 0.811 219 E CB -0.238 29.255 29.700 -0.344 0.000 0.746 219 E HN 0.573 nan 8.360 nan 0.000 0.466 220 Y N 0.561 120.882 120.300 0.035 0.000 2.509 220 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 220 Y C 1.148 177.077 175.900 0.048 0.000 1.133 220 Y CA 0.244 58.363 58.100 0.031 0.000 1.283 220 Y CB 0.236 38.700 38.460 0.006 0.000 1.001 220 Y HN -0.005 nan 8.280 nan 0.000 0.555 221 N N -0.967 117.851 118.700 0.195 0.000 2.517 221 N HA -0.003 4.738 4.740 0.000 0.000 0.285 221 N C -1.364 174.261 175.510 0.191 0.000 1.528 221 N CA -0.116 53.040 53.050 0.178 0.000 0.892 221 N CB 0.357 38.958 38.487 0.191 0.000 1.356 221 N HN 0.151 nan 8.380 nan 0.000 0.495 222 Y N 3.033 123.298 120.300 -0.058 0.000 2.385 222 Y HA 0.182 4.732 4.550 0.000 0.000 0.341 222 Y C 0.653 176.459 175.900 -0.156 0.000 0.965 222 Y CA -1.343 56.605 58.100 -0.252 0.000 1.180 222 Y CB 0.568 38.816 38.460 -0.352 0.000 1.139 222 Y HN 0.034 nan 8.280 nan 0.000 0.502 223 D N 4.098 124.254 120.400 -0.406 0.000 2.340 223 D HA 0.099 4.739 4.640 0.000 0.000 0.217 223 D C -0.585 175.841 176.300 0.210 0.000 1.081 223 D CA 0.057 54.009 54.000 -0.080 0.000 0.842 223 D CB 0.078 40.866 40.800 -0.021 0.000 0.934 223 D HN 0.629 nan 8.370 nan 0.000 0.511 224 K N -2.167 118.299 120.400 0.111 0.000 2.660 224 K HA 0.481 4.801 4.320 0.000 0.000 0.285 224 K C -1.692 174.948 176.600 0.066 0.000 0.997 224 K CA -0.818 55.562 56.287 0.155 0.000 0.861 224 K CB 0.861 33.473 32.500 0.187 0.000 1.469 224 K HN -0.183 nan 8.250 nan 0.000 0.395 225 S N 1.409 117.163 115.700 0.089 0.000 2.519 225 S HA 0.644 5.114 4.470 0.000 0.000 0.309 225 S C -0.407 174.220 174.600 0.045 0.000 1.100 225 S CA -0.850 57.380 58.200 0.049 0.000 1.059 225 S CB 0.417 63.661 63.200 0.073 0.000 1.008 225 S HN 0.569 nan 8.310 nan 0.000 0.478 226 I N -0.422 120.143 120.570 -0.008 0.000 2.892 226 I HA 0.810 4.981 4.170 0.000 0.000 0.306 226 I C -1.152 175.021 176.117 0.094 0.000 1.078 226 I CA -1.306 60.011 61.300 0.029 0.000 1.032 226 I CB 1.820 39.734 38.000 -0.144 0.000 1.229 226 I HN 0.246 nan 8.210 nan 0.000 0.435 227 V N 2.640 122.675 119.914 0.202 0.000 2.370 227 V HA 0.435 4.556 4.120 0.000 0.000 0.279 227 V C -0.917 175.331 176.094 0.256 0.000 1.029 227 V CA 0.018 62.454 62.300 0.226 0.000 0.870 227 V CB 0.940 32.900 31.823 0.228 0.000 0.984 227 V HN 0.774 nan 8.190 nan 0.000 0.451 228 D N 2.728 123.231 120.400 0.171 0.000 2.402 228 D HA 0.236 4.876 4.640 0.000 0.000 0.252 228 D C 0.969 177.322 176.300 0.087 0.000 1.294 228 D CA -0.061 54.016 54.000 0.128 0.000 0.948 228 D CB 1.928 42.773 40.800 0.075 0.000 1.202 228 D HN 0.483 nan 8.370 nan 0.000 0.561 229 S N 1.316 117.051 115.700 0.058 0.000 2.515 229 S HA 0.033 4.503 4.470 0.000 0.000 0.231 229 S C 1.784 176.400 174.600 0.027 0.000 0.987 229 S CA 0.623 58.839 58.200 0.026 0.000 0.936 229 S CB 0.150 63.322 63.200 -0.046 0.000 0.766 229 S HN 0.396 nan 8.310 nan 0.000 0.528 230 G N 0.372 109.175 108.800 0.005 0.000 2.880 230 G HA2 0.244 4.204 3.960 0.000 0.000 0.209 230 G HA3 0.244 4.204 3.960 0.000 0.000 0.209 230 G C 0.210 175.101 174.900 -0.015 0.000 1.157 230 G CA 0.027 45.107 45.100 -0.033 0.000 0.779 230 G HN 0.479 nan 8.290 nan 0.000 0.539 231 T N 0.364 114.928 114.554 0.017 0.000 2.824 231 T HA 0.379 4.729 4.350 0.000 0.000 0.280 231 T C 1.343 176.069 174.700 0.042 0.000 0.995 231 T CA -0.330 61.780 62.100 0.017 0.000 1.009 231 T CB 1.930 70.802 68.868 0.007 0.000 0.955 231 T HN -0.026 nan 8.240 nan 0.000 0.452 232 T N 3.139 117.715 114.554 0.036 0.000 2.732 232 T HA -0.009 4.341 4.350 0.000 0.000 0.261 232 T C 1.085 175.811 174.700 0.043 0.000 1.040 232 T CA 0.826 62.958 62.100 0.053 0.000 1.145 232 T CB -0.092 68.799 68.868 0.038 0.000 0.866 232 T HN 0.421 nan 8.240 nan 0.000 0.427 233 N N 1.286 119.992 118.700 0.010 0.000 2.408 233 N HA 0.350 5.090 4.740 0.000 0.000 0.260 233 N C -0.695 174.815 175.510 -0.001 0.000 1.242 233 N CA -0.693 52.349 53.050 -0.013 0.000 0.959 233 N CB 0.263 38.717 38.487 -0.056 0.000 1.201 233 N HN 0.109 nan 8.380 nan 0.000 0.511 234 L N 1.139 122.356 121.223 -0.011 0.000 2.283 234 L HA 0.294 4.634 4.340 0.000 0.000 0.287 234 L C -0.217 176.640 176.870 -0.022 0.000 1.073 234 L CA 0.052 54.891 54.840 -0.001 0.000 0.822 234 L CB -0.129 41.936 42.059 0.010 0.000 1.186 234 L HN 0.353 nan 8.230 nan 0.000 0.436 235 R N 5.709 126.196 120.500 -0.021 0.000 2.532 235 R HA 0.749 5.090 4.340 0.000 0.000 0.295 235 R C -1.212 175.085 176.300 -0.006 0.000 0.968 235 R CA -0.807 55.267 56.100 -0.043 0.000 0.916 235 R CB 1.545 31.802 30.300 -0.071 0.000 1.124 235 R HN 0.609 nan 8.270 nan 0.000 0.463 236 L N 2.810 124.043 121.223 0.016 0.000 2.388 236 L HA 0.498 4.838 4.340 0.000 0.000 0.264 236 L C -2.393 174.517 176.870 0.067 0.000 0.998 236 L CA -2.739 52.154 54.840 0.088 0.000 0.817 236 L CB 2.587 44.773 42.059 0.211 0.000 1.338 236 L HN 0.287 nan 8.230 nan 0.000 0.414 237 P HA -0.029 nan 4.420 nan 0.000 0.265 237 P C 0.256 177.632 177.300 0.126 0.000 1.187 237 P CA 0.000 63.141 63.100 0.068 0.000 0.766 237 P CB 0.615 32.380 31.700 0.108 0.000 0.820 238 K N 3.440 123.896 120.400 0.094 0.000 2.127 238 K HA -0.305 4.015 4.320 0.000 0.000 0.212 238 K C 1.721 178.426 176.600 0.175 0.000 1.050 238 K CA 2.213 58.581 56.287 0.134 0.000 0.929 238 K CB -0.105 32.449 32.500 0.089 0.000 0.715 238 K HN 0.234 nan 8.250 nan 0.000 0.457 239 K N -0.192 120.285 120.400 0.128 0.000 2.062 239 K HA -0.053 4.267 4.320 0.000 0.000 0.205 239 K C 1.826 178.480 176.600 0.091 0.000 1.051 239 K CA 1.092 57.429 56.287 0.084 0.000 0.941 239 K CB 0.205 32.726 32.500 0.034 0.000 0.719 239 K HN 0.014 nan 8.250 nan 0.000 0.440 240 V N 0.936 120.927 119.914 0.129 0.000 2.453 240 V HA -0.170 3.951 4.120 0.000 0.000 0.247 240 V C 1.959 178.147 176.094 0.157 0.000 1.048 240 V CA 1.550 63.944 62.300 0.157 0.000 1.049 240 V CB -0.602 31.357 31.823 0.227 0.000 0.672 240 V HN 0.306 nan 8.190 nan 0.000 0.457 241 F N 1.633 121.615 119.950 0.053 0.000 2.075 241 F HA -0.191 4.336 4.527 0.000 0.000 0.297 241 F C 2.378 178.206 175.800 0.047 0.000 1.113 241 F CA 2.188 60.219 58.000 0.051 0.000 1.218 241 F CB -0.295 38.733 39.000 0.047 0.000 0.984 241 F HN 0.189 nan 8.300 nan 0.000 0.472 242 E N 0.145 120.342 120.200 -0.005 0.000 2.110 242 E HA -0.201 4.150 4.350 0.000 0.000 0.193 242 E C 2.323 178.828 176.600 -0.159 0.000 0.988 242 E CA 1.088 57.417 56.400 -0.118 0.000 0.804 242 E CB -0.417 29.303 29.700 0.033 0.000 0.745 242 E HN 0.523 nan 8.360 nan 0.000 0.458 243 A N 1.280 124.050 122.820 -0.083 0.000 1.897 243 A HA -0.010 4.310 4.320 0.000 0.000 0.215 243 A C 2.368 179.889 177.584 -0.104 0.000 1.181 243 A CA 1.411 53.405 52.037 -0.071 0.000 0.620 243 A CB -0.547 18.445 19.000 -0.014 0.000 0.821 243 A HN 0.283 nan 8.150 nan 0.000 0.443 244 A N -0.475 122.281 122.820 -0.108 0.000 1.902 244 A HA -0.006 4.315 4.320 0.000 0.000 0.217 244 A C 2.198 179.672 177.584 -0.184 0.000 1.181 244 A CA 1.811 53.782 52.037 -0.110 0.000 0.623 244 A CB -0.898 18.063 19.000 -0.065 0.000 0.818 244 A HN 0.384 nan 8.150 nan 0.000 0.443 245 V N 0.225 119.936 119.914 -0.339 0.000 2.427 245 V HA -0.238 3.882 4.120 0.000 0.000 0.248 245 V C 2.502 178.326 176.094 -0.451 0.000 1.051 245 V CA 2.258 64.305 62.300 -0.421 0.000 1.048 245 V CB -0.631 30.825 31.823 -0.613 0.000 0.666 245 V HN 0.677 nan 8.190 nan 0.000 0.456 246 K N -0.161 120.040 120.400 -0.332 0.000 2.057 246 K HA -0.196 4.124 4.320 0.000 0.000 0.207 246 K C 2.470 178.941 176.600 -0.214 0.000 1.049 246 K CA 1.773 57.898 56.287 -0.270 0.000 0.931 246 K CB -0.230 32.163 32.500 -0.179 0.000 0.714 246 K HN 0.392 nan 8.250 nan 0.000 0.440 247 S N 0.368 115.973 115.700 -0.158 0.000 2.387 247 S HA -0.018 4.452 4.470 0.000 0.000 0.226 247 S C 1.843 176.402 174.600 -0.070 0.000 1.026 247 S CA 0.830 58.974 58.200 -0.092 0.000 0.972 247 S CB -0.141 63.024 63.200 -0.058 0.000 0.814 247 S HN 0.310 nan 8.310 nan 0.000 0.477 248 I N 1.070 121.590 120.570 -0.085 0.000 2.315 248 I HA -0.151 4.019 4.170 0.000 0.000 0.248 248 I C 2.505 178.619 176.117 -0.006 0.000 1.117 248 I CA 1.052 62.370 61.300 0.030 0.000 1.404 248 I CB -0.245 37.833 38.000 0.129 0.000 1.071 248 I HN 0.210 nan 8.210 nan 0.000 0.419 249 K N 0.988 121.197 120.400 -0.318 0.000 2.009 249 K HA -0.197 4.123 4.320 0.000 0.000 0.210 249 K C 2.281 178.831 176.600 -0.083 0.000 1.049 249 K CA 1.792 57.881 56.287 -0.330 0.000 0.929 249 K CB -0.335 31.825 32.500 -0.567 0.000 0.714 249 K HN 0.320 nan 8.250 nan 0.000 0.440 250 A N 1.125 123.886 122.820 -0.098 0.000 1.933 250 A HA -0.099 4.221 4.320 0.000 0.000 0.218 250 A C 2.285 179.861 177.584 -0.013 0.000 1.175 250 A CA 1.807 53.814 52.037 -0.051 0.000 0.628 250 A CB -0.601 18.365 19.000 -0.058 0.000 0.814 250 A HN 0.371 nan 8.150 nan 0.000 0.444 251 A N 0.001 122.826 122.820 0.009 0.000 1.969 251 A HA 0.032 4.352 4.320 0.000 0.000 0.218 251 A C 2.011 179.610 177.584 0.025 0.000 1.169 251 A CA 1.788 53.845 52.037 0.034 0.000 0.635 251 A CB -0.534 18.511 19.000 0.074 0.000 0.810 251 A HN 1.047 nan 8.150 nan 0.000 0.445 252 S N -0.330 115.390 115.700 0.033 0.000 2.562 252 S HA 0.180 4.650 4.470 0.000 0.000 0.246 252 S C 0.992 175.604 174.600 0.020 0.000 1.056 252 S CA 0.431 58.606 58.200 -0.042 0.000 1.042 252 S CB -0.317 62.767 63.200 -0.194 0.000 0.822 252 S HN 0.647 nan 8.310 nan 0.000 0.465 253 S N 0.972 116.676 115.700 0.007 0.000 2.561 253 S HA -0.103 4.367 4.470 0.000 0.000 0.225 253 S C 1.808 176.382 174.600 -0.043 0.000 0.977 253 S CA 0.768 58.966 58.200 -0.003 0.000 0.926 253 S CB -1.166 62.026 63.200 -0.015 0.000 0.769 253 S HN 0.735 nan 8.310 nan 0.000 0.533 254 T N -0.689 113.833 114.554 -0.054 0.000 2.977 254 T HA 0.059 4.409 4.350 0.000 0.000 0.271 254 T C 0.474 175.110 174.700 -0.106 0.000 1.105 254 T CA 0.637 62.697 62.100 -0.068 0.000 1.116 254 T CB -0.340 68.494 68.868 -0.058 0.000 0.878 254 T HN 0.526 nan 8.240 nan 0.000 0.509 255 E N 0.673 120.778 120.200 -0.158 0.000 2.238 255 E HA 0.456 4.806 4.350 0.000 0.000 0.267 255 E C -0.860 175.414 176.600 -0.543 0.000 0.887 255 E CA -1.019 55.166 56.400 -0.359 0.000 0.769 255 E CB 1.343 30.802 29.700 -0.402 0.000 1.187 255 E HN 0.022 nan 8.360 nan 0.000 0.416 256 K N 2.372 122.419 120.400 -0.587 0.000 2.206 256 K HA 0.494 4.815 4.320 0.000 0.000 0.264 256 K C -0.841 175.385 176.600 -0.623 0.000 0.967 256 K CA -0.454 55.588 56.287 -0.409 0.000 0.844 256 K CB 0.737 33.143 32.500 -0.156 0.000 1.099 256 K HN 0.340 nan 8.250 nan 0.000 0.441 257 F N 2.599 122.647 119.950 0.163 0.000 2.546 257 F HA 0.428 4.955 4.527 0.000 0.000 0.320 257 F C -1.621 174.292 175.800 0.188 0.000 1.076 257 F CA -2.135 55.878 58.000 0.023 0.000 0.928 257 F CB 1.165 39.985 39.000 -0.300 0.000 1.189 257 F HN 0.347 nan 8.300 nan 0.000 0.465 258 P HA 0.075 nan 4.420 nan 0.000 0.272 258 P C -0.123 177.414 177.300 0.395 0.000 1.230 258 P CA -0.117 63.139 63.100 0.259 0.000 0.788 258 P CB 1.083 32.878 31.700 0.158 0.000 0.949 259 D N 1.225 121.829 120.400 0.341 0.000 2.178 259 D HA -0.095 4.546 4.640 0.000 0.000 0.201 259 D C 2.144 178.636 176.300 0.320 0.000 0.980 259 D CA 1.653 55.879 54.000 0.377 0.000 0.842 259 D CB -0.715 40.228 40.800 0.237 0.000 0.948 259 D HN 0.614 nan 8.370 nan 0.000 0.472 260 G N 0.416 109.356 108.800 0.233 0.000 2.450 260 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 260 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 260 G C 1.457 176.467 174.900 0.183 0.000 1.130 260 G CA 0.402 45.612 45.100 0.184 0.000 0.760 260 G HN 0.285 nan 8.290 nan 0.000 0.557 261 F N 0.354 120.315 119.950 0.018 0.000 2.102 261 F HA -0.023 4.504 4.527 0.000 0.000 0.298 261 F C 2.155 177.876 175.800 -0.132 0.000 1.105 261 F CA 1.167 59.087 58.000 -0.134 0.000 1.239 261 F CB -0.333 38.458 39.000 -0.349 0.000 0.991 261 F HN 0.216 nan 8.300 nan 0.000 0.474 262 W N 0.486 121.710 121.300 -0.126 0.000 2.699 262 W HA 0.065 4.725 4.660 0.000 0.000 0.249 262 W C 1.424 178.017 176.519 0.123 0.000 1.280 262 W CA 0.240 57.429 57.345 -0.261 0.000 1.345 262 W CB -0.281 29.116 29.460 -0.105 0.000 1.128 262 W HN -0.000 nan 8.180 nan 0.000 0.642 263 L N 0.254 121.661 121.223 0.307 0.000 2.628 263 L HA 0.346 4.686 4.340 0.000 0.000 0.229 263 L C 1.784 178.762 176.870 0.180 0.000 1.137 263 L CA 0.477 55.485 54.840 0.280 0.000 0.909 263 L CB -0.607 41.576 42.059 0.207 0.000 1.137 263 L HN 0.187 nan 8.230 nan 0.000 0.470 264 G N 0.197 109.082 108.800 0.142 0.000 2.148 264 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 264 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 264 G C 0.726 175.665 174.900 0.065 0.000 0.981 264 G CA 0.736 45.883 45.100 0.078 0.000 0.670 264 G HN 0.489 nan 8.290 nan 0.000 0.528 265 E N -0.169 120.079 120.200 0.080 0.000 2.022 265 E HA 0.054 4.404 4.350 0.000 0.000 0.190 265 E C 1.275 177.925 176.600 0.082 0.000 0.973 265 E CA 0.528 56.974 56.400 0.076 0.000 0.816 265 E CB 0.003 29.752 29.700 0.082 0.000 0.781 265 E HN 0.691 nan 8.360 nan 0.000 0.456 266 Q N 1.009 120.874 119.800 0.109 0.000 2.260 266 Q HA 0.332 4.672 4.340 0.000 0.000 0.242 266 Q C -0.344 175.742 176.000 0.142 0.000 0.932 266 Q CA -0.307 55.559 55.803 0.105 0.000 0.891 266 Q CB 1.344 30.144 28.738 0.103 0.000 1.222 266 Q HN 0.151 nan 8.270 nan 0.000 0.453 267 L N 1.336 122.604 121.223 0.075 0.000 2.395 267 L HA 0.363 4.703 4.340 0.000 0.000 0.269 267 L C -0.409 176.432 176.870 -0.048 0.000 1.133 267 L CA -0.651 54.219 54.840 0.049 0.000 0.812 267 L CB 0.875 42.926 42.059 -0.014 0.000 1.125 267 L HN 0.328 nan 8.230 nan 0.000 0.452 268 V N 1.123 120.949 119.914 -0.146 0.000 2.555 268 V HA 0.424 4.545 4.120 0.000 0.000 0.302 268 V C -0.403 175.363 176.094 -0.547 0.000 1.038 268 V CA -0.503 61.516 62.300 -0.470 0.000 0.887 268 V CB 1.882 33.194 31.823 -0.851 0.000 0.991 268 V HN 0.848 nan 8.190 nan 0.000 0.434 269 c N 3.948 122.144 118.600 -0.673 0.000 2.626 269 c HA 0.718 5.288 4.570 0.000 0.000 0.310 269 c C -0.933 172.806 174.090 -0.585 0.000 1.191 269 c CA -0.945 55.111 56.329 -0.455 0.000 1.517 269 c CB 1.651 44.022 42.510 -0.231 0.000 2.102 269 c HN 0.873 nan 8.230 nan 0.000 0.479 270 W N 0.987 122.299 121.300 0.020 0.000 2.936 270 W HA 0.394 5.055 4.660 0.000 0.000 0.338 270 W C -0.448 176.072 176.519 0.003 0.000 1.121 270 W CA -0.569 56.782 57.345 0.010 0.000 1.209 270 W CB 1.036 30.498 29.460 0.003 0.000 1.420 270 W HN 0.674 nan 8.180 nan 0.000 0.516 271 Q N 1.297 121.231 119.800 0.224 0.000 2.283 271 Q HA 0.182 4.522 4.340 0.000 0.000 0.301 271 Q C 0.589 176.666 176.000 0.129 0.000 1.063 271 Q CA 0.247 56.128 55.803 0.129 0.000 0.952 271 Q CB 0.585 29.382 28.738 0.098 0.000 1.166 271 Q HN 0.417 nan 8.270 nan 0.000 0.381 272 A N 2.891 125.766 122.820 0.092 0.000 2.522 272 A HA 0.194 4.514 4.320 0.000 0.000 0.275 272 A C 1.305 178.943 177.584 0.090 0.000 1.058 272 A CA 0.966 53.054 52.037 0.086 0.000 0.880 272 A CB -1.136 17.898 19.000 0.056 0.000 0.946 272 A HN 1.076 nan 8.150 nan 0.000 0.526 273 G N 1.631 110.498 108.800 0.112 0.000 2.218 273 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 273 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 273 G C 0.893 175.833 174.900 0.067 0.000 0.994 273 G CA 0.748 45.910 45.100 0.104 0.000 0.637 273 G HN 2.015 nan 8.290 nan 0.000 0.505 274 T N -0.242 114.339 114.554 0.046 0.000 3.235 274 T HA 0.396 4.747 4.350 0.000 0.000 0.251 274 T C 0.871 175.413 174.700 -0.263 0.000 1.060 274 T CA 0.914 62.996 62.100 -0.031 0.000 0.949 274 T CB 0.059 68.950 68.868 0.039 0.000 1.020 274 T HN 0.367 nan 8.240 nan 0.000 0.564 275 T N 5.868 120.178 114.554 -0.407 0.000 2.831 275 T HA 0.175 4.525 4.350 0.000 0.000 0.291 275 T C -2.238 171.787 174.700 -1.124 0.000 0.981 275 T CA -0.577 60.857 62.100 -1.109 0.000 1.174 275 T CB 0.637 68.623 68.868 -1.470 0.000 0.929 275 T HN 0.261 nan 8.240 nan 0.000 0.532 276 P HA 0.180 nan 4.420 nan 0.000 0.225 276 P C 0.141 177.272 177.300 -0.281 0.000 1.830 276 P CA -0.500 62.282 63.100 -0.531 0.000 1.051 276 P CB -0.223 31.229 31.700 -0.414 0.000 1.929 277 W N 2.274 123.500 121.300 -0.123 0.000 2.325 277 W HA -0.264 4.396 4.660 0.000 0.000 0.299 277 W C 2.097 178.677 176.519 0.102 0.000 1.215 277 W CA 1.532 58.864 57.345 -0.022 0.000 1.244 277 W CB -1.306 28.119 29.460 -0.057 0.000 1.140 277 W HN 0.316 nan 8.180 nan 0.000 0.523 278 N N 1.539 120.402 118.700 0.271 0.000 2.381 278 N HA -0.172 4.568 4.740 0.000 0.000 0.182 278 N C 1.498 177.077 175.510 0.116 0.000 1.025 278 N CA 1.714 54.870 53.050 0.177 0.000 0.888 278 N CB -0.949 37.596 38.487 0.097 0.000 0.965 278 N HN 0.391 nan 8.380 nan 0.000 0.438 279 I N -3.635 116.969 120.570 0.057 0.000 2.830 279 I HA 0.161 4.331 4.170 0.000 0.000 0.263 279 I C -0.386 175.675 176.117 -0.095 0.000 1.230 279 I CA 0.097 61.359 61.300 -0.064 0.000 1.480 279 I CB -0.281 37.611 38.000 -0.179 0.000 1.095 279 I HN -0.141 nan 8.210 nan 0.000 0.455 280 F N 3.747 123.800 119.950 0.172 0.000 2.394 280 F HA 0.507 5.034 4.527 0.000 0.000 0.340 280 F C -1.906 174.059 175.800 0.275 0.000 1.105 280 F CA -2.713 55.450 58.000 0.271 0.000 1.124 280 F CB 0.359 39.544 39.000 0.308 0.000 1.145 280 F HN -0.133 nan 8.300 nan 0.000 0.505 281 P HA 0.088 nan 4.420 nan 0.000 0.274 281 P C -0.605 176.942 177.300 0.410 0.000 1.237 281 P CA -0.180 63.124 63.100 0.340 0.000 0.793 281 P CB 1.512 33.360 31.700 0.246 0.000 0.977 282 V N 3.040 123.115 119.914 0.268 0.000 2.607 282 V HA 0.249 4.369 4.120 0.000 0.000 0.289 282 V C 0.452 176.664 176.094 0.196 0.000 1.053 282 V CA -0.493 61.950 62.300 0.239 0.000 0.996 282 V CB 0.552 32.460 31.823 0.142 0.000 0.995 282 V HN 0.320 nan 8.190 nan 0.000 0.476 283 I N 4.593 125.284 120.570 0.202 0.000 2.382 283 I HA 0.380 4.551 4.170 0.000 0.000 0.286 283 I C -0.109 176.030 176.117 0.037 0.000 1.002 283 I CA -0.013 61.348 61.300 0.100 0.000 1.135 283 I CB 1.782 39.832 38.000 0.083 0.000 1.288 283 I HN 0.473 nan 8.210 nan 0.000 0.448 284 S N 7.218 122.902 115.700 -0.026 0.000 2.451 284 S HA 0.672 5.142 4.470 0.000 0.000 0.301 284 S C -0.422 174.084 174.600 -0.155 0.000 1.116 284 S CA -0.618 57.513 58.200 -0.116 0.000 1.093 284 S CB 1.379 64.491 63.200 -0.147 0.000 1.017 284 S HN 0.356 nan 8.310 nan 0.000 0.482 285 L N 3.402 124.469 121.223 -0.259 0.000 2.333 285 L HA 0.504 4.844 4.340 0.000 0.000 0.280 285 L C -1.367 175.265 176.870 -0.397 0.000 1.004 285 L CA -0.833 53.838 54.840 -0.282 0.000 0.820 285 L CB 0.890 42.765 42.059 -0.307 0.000 1.247 285 L HN 0.599 nan 8.230 nan 0.000 0.416 286 Y N 3.786 123.825 120.300 -0.435 0.000 2.313 286 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 286 Y C 0.039 175.649 175.900 -0.483 0.000 1.071 286 Y CA -0.362 57.458 58.100 -0.468 0.000 1.169 286 Y CB 1.068 39.301 38.460 -0.379 0.000 1.192 286 Y HN 0.354 nan 8.280 nan 0.000 0.487 287 L N 4.295 125.164 121.223 -0.590 0.000 2.334 287 L HA 0.460 4.800 4.340 0.000 0.000 0.276 287 L C 0.081 176.735 176.870 -0.359 0.000 1.014 287 L CA -1.056 53.456 54.840 -0.546 0.000 0.815 287 L CB 1.724 43.276 42.059 -0.846 0.000 1.268 287 L HN 0.638 nan 8.230 nan 0.000 0.428 288 M N 1.857 121.400 119.600 -0.095 0.000 2.255 288 M HA 0.102 4.582 4.480 0.000 0.000 0.356 288 M C 0.553 176.963 176.300 0.184 0.000 1.338 288 M CA 0.510 55.841 55.300 0.052 0.000 0.962 288 M CB 0.473 33.123 32.600 0.082 0.000 1.877 288 M HN 0.725 nan 8.290 nan 0.000 0.463 289 G N 3.234 112.191 108.800 0.262 0.000 2.543 289 G HA2 0.198 4.158 3.960 0.000 0.000 0.290 289 G HA3 0.198 4.158 3.960 0.000 0.000 0.290 289 G C 0.240 175.305 174.900 0.275 0.000 1.310 289 G CA -0.449 44.891 45.100 0.399 0.000 1.025 289 G HN 0.843 nan 8.290 nan 0.000 0.502 290 E N -1.282 119.072 120.200 0.256 0.000 2.158 290 E HA -0.012 4.338 4.350 0.000 0.000 0.191 290 E C 1.014 177.686 176.600 0.119 0.000 0.982 290 E CA 0.372 56.866 56.400 0.157 0.000 0.823 290 E CB 0.120 29.886 29.700 0.110 0.000 0.766 290 E HN 0.131 nan 8.360 nan 0.000 0.468 291 V N 2.108 122.105 119.914 0.139 0.000 2.644 291 V HA 0.088 4.208 4.120 0.000 0.000 0.295 291 V C 0.457 176.615 176.094 0.106 0.000 1.053 291 V CA -0.446 61.918 62.300 0.108 0.000 0.987 291 V CB 1.522 33.413 31.823 0.114 0.000 1.006 291 V HN 0.035 nan 8.190 nan 0.000 0.472 292 T N 4.732 119.333 114.554 0.079 0.000 2.908 292 T HA 0.052 4.402 4.350 0.000 0.000 0.301 292 T C 0.867 175.613 174.700 0.078 0.000 1.019 292 T CA 0.275 62.417 62.100 0.071 0.000 1.152 292 T CB -0.249 68.650 68.868 0.052 0.000 0.966 292 T HN 0.856 nan 8.240 nan 0.000 0.540 293 N N 0.906 119.653 118.700 0.077 0.000 2.753 293 N HA -0.168 4.572 4.740 0.000 0.000 0.251 293 N C -0.251 175.320 175.510 0.101 0.000 1.097 293 N CA 0.959 54.055 53.050 0.077 0.000 0.786 293 N CB -0.898 37.625 38.487 0.061 0.000 1.137 293 N HN 0.737 nan 8.380 nan 0.000 0.566 294 Q N 0.012 119.890 119.800 0.130 0.000 2.312 294 Q HA 0.611 4.952 4.340 0.000 0.000 0.263 294 Q C -0.102 176.022 176.000 0.207 0.000 0.995 294 Q CA -0.475 55.431 55.803 0.172 0.000 0.853 294 Q CB 1.958 30.815 28.738 0.199 0.000 1.300 294 Q HN 0.354 nan 8.270 nan 0.000 0.448 295 S N 1.196 117.036 115.700 0.234 0.000 2.667 295 S HA 0.852 5.322 4.470 0.000 0.000 0.292 295 S C -0.830 173.943 174.600 0.289 0.000 1.126 295 S CA -0.759 57.578 58.200 0.228 0.000 0.881 295 S CB 1.172 64.468 63.200 0.161 0.000 1.132 295 S HN 0.531 nan 8.310 nan 0.000 0.492 296 F N -1.094 118.868 119.950 0.019 0.000 2.620 296 F HA 0.869 5.396 4.527 0.000 0.000 0.320 296 F C -0.545 175.090 175.800 -0.276 0.000 1.069 296 F CA -1.313 56.550 58.000 -0.227 0.000 0.953 296 F CB 1.492 40.098 39.000 -0.658 0.000 1.322 296 F HN 0.937 nan 8.300 nan 0.000 0.479 297 R N 2.804 123.085 120.500 -0.365 0.000 2.670 297 R HA 0.797 5.137 4.340 0.000 0.000 0.289 297 R C -1.500 174.528 176.300 -0.454 0.000 0.965 297 R CA -0.878 54.775 56.100 -0.745 0.000 0.899 297 R CB 2.235 31.694 30.300 -1.402 0.000 1.173 297 R HN 1.016 nan 8.270 nan 0.000 0.456 298 I N 0.164 120.414 120.570 -0.534 0.000 2.404 298 I HA 0.485 4.655 4.170 0.000 0.000 0.293 298 I C -1.135 174.867 176.117 -0.191 0.000 0.992 298 I CA -0.682 60.370 61.300 -0.414 0.000 1.149 298 I CB 2.387 39.806 38.000 -0.969 0.000 1.315 298 I HN 0.520 nan 8.210 nan 0.000 0.446 299 T N 7.816 122.399 114.554 0.049 0.000 2.779 299 T HA 0.615 4.965 4.350 0.000 0.000 0.280 299 T C -0.041 174.761 174.700 0.169 0.000 0.987 299 T CA -0.457 61.681 62.100 0.062 0.000 0.966 299 T CB 1.503 70.375 68.868 0.006 0.000 0.933 299 T HN 0.657 nan 8.240 nan 0.000 0.442 300 I N 0.872 121.531 120.570 0.149 0.000 2.797 300 I HA 0.722 4.892 4.170 0.000 0.000 0.307 300 I C -1.042 175.145 176.117 0.117 0.000 1.033 300 I CA -1.368 60.001 61.300 0.114 0.000 1.071 300 I CB 1.388 39.499 38.000 0.186 0.000 1.255 300 I HN 0.420 nan 8.210 nan 0.000 0.445 301 L N 3.142 124.368 121.223 0.003 0.000 2.332 301 L HA 0.523 4.864 4.340 0.000 0.000 0.269 301 L C -1.558 175.083 176.870 -0.381 0.000 1.016 301 L CA -1.796 52.999 54.840 -0.074 0.000 0.809 301 L CB 1.333 43.318 42.059 -0.125 0.000 1.280 301 L HN 0.419 nan 8.230 nan 0.000 0.447 302 P HA -0.179 nan 4.420 nan 0.000 0.219 302 P C 0.993 177.945 177.300 -0.579 0.000 1.146 302 P CA 1.164 63.610 63.100 -1.090 0.000 0.808 302 P CB 0.275 31.776 31.700 -0.333 0.000 0.779 303 Q N -0.381 119.125 119.800 -0.490 0.000 2.181 303 Q HA -0.202 4.139 4.340 0.000 0.000 0.205 303 Q C 2.301 178.161 176.000 -0.232 0.000 0.980 303 Q CA 1.747 57.230 55.803 -0.534 0.000 0.862 303 Q CB -0.621 27.714 28.738 -0.673 0.000 0.905 303 Q HN 0.308 nan 8.270 nan 0.000 0.429 304 Q N -1.614 118.062 119.800 -0.207 0.000 2.089 304 Q HA -0.054 4.287 4.340 0.000 0.000 0.195 304 Q C 1.430 177.444 176.000 0.023 0.000 0.963 304 Q CA 1.149 56.917 55.803 -0.057 0.000 0.834 304 Q CB -0.074 28.657 28.738 -0.012 0.000 0.906 304 Q HN 0.706 nan 8.270 nan 0.000 0.452 305 Y N -1.539 118.780 120.300 0.033 0.000 2.511 305 Y HA 0.385 4.936 4.550 0.000 0.000 0.279 305 Y C -0.183 175.728 175.900 0.017 0.000 1.157 305 Y CA -0.299 57.801 58.100 0.000 0.000 1.300 305 Y CB -0.123 38.337 38.460 -0.000 0.000 1.052 305 Y HN -0.167 nan 8.280 nan 0.000 0.529 306 L N 3.166 124.408 121.223 0.032 0.000 2.283 306 L HA 0.437 4.777 4.340 0.000 0.000 0.281 306 L C 0.037 177.064 176.870 0.261 0.000 1.033 306 L CA -0.577 54.344 54.840 0.135 0.000 0.848 306 L CB 1.084 43.083 42.059 -0.100 0.000 1.226 306 L HN 0.084 nan 8.230 nan 0.000 0.429 307 R N 4.794 125.457 120.500 0.272 0.000 2.298 307 R HA 0.353 4.693 4.340 0.000 0.000 0.310 307 R C -2.428 174.063 176.300 0.319 0.000 1.068 307 R CA -1.441 54.809 56.100 0.251 0.000 0.957 307 R CB 1.022 31.409 30.300 0.144 0.000 1.003 307 R HN 0.196 nan 8.270 nan 0.000 0.454 308 P HA 0.063 nan 4.420 nan 0.000 0.276 308 P C -1.124 176.157 177.300 -0.033 0.000 1.235 308 P CA -0.206 62.916 63.100 0.037 0.000 0.772 308 P CB 1.145 32.879 31.700 0.057 0.000 0.871 309 V N 3.067 122.906 119.914 -0.125 0.000 2.914 309 V HA 0.351 4.471 4.120 0.000 0.000 0.314 309 V C 0.384 176.411 176.094 -0.111 0.000 1.084 309 V CA -0.717 61.538 62.300 -0.077 0.000 0.963 309 V CB 2.091 33.892 31.823 -0.037 0.000 1.025 309 V HN 0.488 nan 8.190 nan 0.000 0.432 318 D N 0.566 120.985 120.400 0.033 0.000 2.274 318 D HA 0.483 5.124 4.640 0.000 0.000 0.239 318 D C -0.454 175.741 176.300 -0.175 0.000 1.104 318 D CA 0.008 53.973 54.000 -0.059 0.000 0.840 318 D CB 0.942 41.813 40.800 0.118 0.000 1.100 318 D HN 0.206 nan 8.370 nan 0.000 0.477 319 c N 2.496 120.832 118.600 -0.439 0.000 2.507 319 c HA 0.604 5.175 4.570 0.000 0.000 0.319 319 c C -0.787 172.960 174.090 -0.572 0.000 1.208 319 c CA -0.803 55.309 56.329 -0.361 0.000 1.619 319 c CB 0.211 42.608 42.510 -0.187 0.000 2.230 319 c HN 0.537 nan 8.230 nan 0.000 0.492 320 Y N 0.534 120.867 120.300 0.054 0.000 2.492 320 Y HA 0.557 5.107 4.550 0.000 0.000 0.346 320 Y C -0.037 175.949 175.900 0.144 0.000 0.997 320 Y CA -0.779 57.392 58.100 0.119 0.000 1.025 320 Y CB 1.386 39.953 38.460 0.177 0.000 1.263 320 Y HN 0.581 nan 8.280 nan 0.000 0.454 321 K N 2.270 122.839 120.400 0.281 0.000 2.159 321 K HA 0.429 4.750 4.320 0.000 0.000 0.266 321 K C -1.262 175.472 176.600 0.223 0.000 0.975 321 K CA -0.610 55.808 56.287 0.217 0.000 0.865 321 K CB 0.746 33.317 32.500 0.118 0.000 1.087 321 K HN 0.587 nan 8.250 nan 0.000 0.446 322 F N 3.788 123.663 119.950 -0.125 0.000 2.502 322 F HA 0.282 4.809 4.527 0.000 0.000 0.371 322 F C 0.046 175.807 175.800 -0.065 0.000 1.083 322 F CA -0.406 57.440 58.000 -0.257 0.000 1.174 322 F CB 0.563 39.034 39.000 -0.882 0.000 1.096 322 F HN 0.636 nan 8.300 nan 0.000 0.545 323 A N 8.269 130.885 122.820 -0.341 0.000 3.003 323 A HA 0.455 4.775 4.320 0.000 0.000 0.301 323 A C -0.206 177.147 177.584 -0.385 0.000 1.280 323 A CA -0.324 51.563 52.037 -0.249 0.000 0.973 323 A CB -1.033 17.937 19.000 -0.050 0.000 1.110 323 A HN 0.610 nan 8.150 nan 0.000 0.590 324 I N 1.368 121.453 120.570 -0.808 0.000 2.418 324 I HA 0.395 4.565 4.170 0.000 0.000 0.287 324 I C 0.024 176.069 176.117 -0.120 0.000 1.008 324 I CA -0.397 60.625 61.300 -0.463 0.000 1.104 324 I CB 2.162 39.845 38.000 -0.529 0.000 1.264 324 I HN 0.337 nan 8.210 nan 0.000 0.438 325 S N 4.269 119.920 115.700 -0.081 0.000 2.667 325 S HA 0.504 4.974 4.470 0.000 0.000 0.292 325 S C -0.803 173.373 174.600 -0.707 0.000 1.126 325 S CA -0.882 57.117 58.200 -0.335 0.000 0.881 325 S CB 2.096 65.157 63.200 -0.231 0.000 1.132 325 S HN 0.651 nan 8.310 nan 0.000 0.492 326 Q N 0.360 119.476 119.800 -1.140 0.000 2.340 326 Q HA 0.582 4.922 4.340 0.000 0.000 0.249 326 Q C -0.764 175.027 176.000 -0.347 0.000 0.957 326 Q CA -0.188 55.100 55.803 -0.858 0.000 0.882 326 Q CB 0.983 29.253 28.738 -0.779 0.000 1.235 326 Q HN 0.723 nan 8.270 nan 0.000 0.439 327 S N 0.562 116.142 115.700 -0.199 0.000 2.549 327 S HA 0.399 4.869 4.470 0.000 0.000 0.280 327 S C -0.327 174.209 174.600 -0.107 0.000 1.109 327 S CA -0.293 57.828 58.200 -0.132 0.000 0.905 327 S CB 1.539 64.675 63.200 -0.108 0.000 1.081 327 S HN 0.728 nan 8.310 nan 0.000 0.477 328 S N 0.800 116.434 115.700 -0.110 0.000 2.559 328 S HA 0.111 4.582 4.470 0.000 0.000 0.226 328 S C 0.890 175.388 174.600 -0.171 0.000 1.000 328 S CA 0.425 58.551 58.200 -0.124 0.000 0.948 328 S CB 0.010 63.159 63.200 -0.085 0.000 0.870 328 S HN 0.816 nan 8.310 nan 0.000 0.497 329 T N -1.965 112.496 114.554 -0.156 0.000 3.182 329 T HA 0.612 4.962 4.350 0.000 0.000 0.277 329 T C 0.854 175.448 174.700 -0.178 0.000 1.013 329 T CA 0.201 62.205 62.100 -0.160 0.000 0.900 329 T CB 0.139 68.933 68.868 -0.123 0.000 1.098 329 T HN 1.252 nan 8.240 nan 0.000 0.543 330 G N 0.887 109.582 108.800 -0.175 0.000 2.434 330 G HA2 0.076 4.036 3.960 0.000 0.000 0.671 330 G HA3 0.076 4.036 3.960 0.000 0.000 0.671 330 G C -0.597 174.257 174.900 -0.078 0.000 1.280 330 G CA -0.639 44.385 45.100 -0.127 0.000 0.975 330 G HN 0.405 nan 8.290 nan 0.000 0.510 331 T N -0.013 114.523 114.554 -0.031 0.000 2.901 331 T HA 0.486 4.837 4.350 0.000 0.000 0.301 331 T C 0.293 174.969 174.700 -0.040 0.000 1.012 331 T CA 0.117 62.211 62.100 -0.010 0.000 1.135 331 T CB 1.381 70.267 68.868 0.031 0.000 0.936 331 T HN 1.145 nan 8.240 nan 0.000 0.539 332 V N 4.871 124.765 119.914 -0.033 0.000 2.409 332 V HA 0.275 4.395 4.120 0.000 0.000 0.290 332 V C 0.062 176.162 176.094 0.009 0.000 1.017 332 V CA -0.672 61.610 62.300 -0.030 0.000 0.841 332 V CB 1.302 33.096 31.823 -0.049 0.000 1.003 332 V HN 0.915 nan 8.190 nan 0.000 0.426 333 M N 4.588 124.210 119.600 0.037 0.000 3.237 333 M HA 0.308 4.788 4.480 0.000 0.000 0.266 333 M C 1.127 177.483 176.300 0.094 0.000 1.456 333 M CA 0.183 55.524 55.300 0.069 0.000 1.593 333 M CB 0.102 32.756 32.600 0.089 0.000 1.129 333 M HN 0.791 nan 8.290 nan 0.000 0.547 334 G N 0.717 109.561 108.800 0.073 0.000 2.485 334 G HA2 0.405 4.365 3.960 0.000 0.000 0.260 334 G HA3 0.405 4.365 3.960 0.000 0.000 0.260 334 G C 0.898 175.861 174.900 0.104 0.000 1.459 334 G CA 0.052 45.200 45.100 0.079 0.000 1.060 334 G HN 0.658 nan 8.290 nan 0.000 0.546 335 A N -1.159 121.725 122.820 0.107 0.000 2.121 335 A HA 0.084 4.404 4.320 0.000 0.000 0.218 335 A C 2.480 180.142 177.584 0.130 0.000 1.154 335 A CA 2.217 54.332 52.037 0.129 0.000 0.679 335 A CB -0.734 18.389 19.000 0.204 0.000 0.795 335 A HN 1.241 nan 8.150 nan 0.000 0.458 336 V N -2.116 117.866 119.914 0.115 0.000 2.515 336 V HA -0.159 3.961 4.120 0.000 0.000 0.250 336 V C 2.045 178.221 176.094 0.135 0.000 1.058 336 V CA 1.524 63.892 62.300 0.112 0.000 1.064 336 V CB -0.785 31.098 31.823 0.100 0.000 0.675 336 V HN 0.406 nan 8.190 nan 0.000 0.461 337 I N 0.030 120.699 120.570 0.165 0.000 2.162 337 I HA -0.126 4.044 4.170 0.000 0.000 0.238 337 I C 2.783 179.117 176.117 0.362 0.000 1.076 337 I CA 2.143 63.599 61.300 0.260 0.000 1.353 337 I CB -0.788 37.339 38.000 0.211 0.000 1.063 337 I HN 0.327 nan 8.210 nan 0.000 0.408 338 M N 0.083 119.845 119.600 0.270 0.000 2.279 338 M HA -0.182 4.298 4.480 0.000 0.000 0.264 338 M C 1.836 178.227 176.300 0.151 0.000 1.062 338 M CA 1.443 56.896 55.300 0.255 0.000 1.099 338 M CB -0.475 32.205 32.600 0.134 0.000 1.394 338 M HN 0.219 nan 8.290 nan 0.000 0.426 339 E N 0.100 120.351 120.200 0.084 0.000 2.338 339 E HA -0.081 4.269 4.350 0.000 0.000 0.197 339 E C 2.052 178.612 176.600 -0.067 0.000 1.007 339 E CA 0.712 57.128 56.400 0.027 0.000 0.849 339 E CB -0.164 29.573 29.700 0.062 0.000 0.774 339 E HN 0.616 nan 8.360 nan 0.000 0.506 340 G N 0.188 108.844 108.800 -0.239 0.000 2.484 340 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 340 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 340 G C 0.227 174.413 174.900 -1.188 0.000 1.130 340 G CA 0.334 44.900 45.100 -0.889 0.000 0.784 340 G HN 0.032 nan 8.290 nan 0.000 0.543 341 F N -3.014 116.971 119.950 0.058 0.000 2.626 341 F HA 0.455 4.982 4.527 0.000 0.000 0.311 341 F C -0.947 174.933 175.800 0.134 0.000 1.088 341 F CA -1.754 56.304 58.000 0.098 0.000 0.949 341 F CB 1.335 40.445 39.000 0.185 0.000 1.322 341 F HN -0.126 nan 8.300 nan 0.000 0.461 342 Y N 2.278 122.668 120.300 0.151 0.000 2.393 342 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 342 Y C -0.707 175.115 175.900 -0.130 0.000 1.029 342 Y CA -1.142 56.966 58.100 0.013 0.000 1.239 342 Y CB 0.649 39.107 38.460 -0.004 0.000 1.170 342 Y HN 0.283 nan 8.280 nan 0.000 0.515 343 V N 7.645 127.312 119.914 -0.411 0.000 2.334 343 V HA 0.287 4.407 4.120 0.000 0.000 0.281 343 V C -0.562 175.035 176.094 -0.827 0.000 1.016 343 V CA -1.019 60.853 62.300 -0.714 0.000 0.832 343 V CB 1.157 32.616 31.823 -0.607 0.000 0.999 343 V HN 0.526 nan 8.190 nan 0.000 0.439 344 V N 5.758 125.113 119.914 -0.931 0.000 2.385 344 V HA 0.372 4.493 4.120 0.000 0.000 0.269 344 V C -0.224 175.413 176.094 -0.761 0.000 1.043 344 V CA -0.195 61.673 62.300 -0.721 0.000 0.906 344 V CB 0.896 32.398 31.823 -0.536 0.000 0.995 344 V HN 0.710 nan 8.190 nan 0.000 0.467 345 F N 2.859 122.333 119.950 -0.793 0.000 2.425 345 F HA 0.267 4.794 4.527 0.000 0.000 0.354 345 F C 0.797 176.216 175.800 -0.635 0.000 1.162 345 F CA -0.446 57.002 58.000 -0.920 0.000 1.250 345 F CB 0.405 38.340 39.000 -1.775 0.000 1.579 345 F HN 0.437 nan 8.300 nan 0.000 0.589 346 D N 2.521 122.786 120.400 -0.226 0.000 2.508 346 D HA 0.100 4.740 4.640 0.000 0.000 0.224 346 D C 1.432 177.730 176.300 -0.004 0.000 1.171 346 D CA 0.132 54.068 54.000 -0.106 0.000 1.006 346 D CB 0.275 41.015 40.800 -0.099 0.000 1.073 346 D HN 0.405 nan 8.370 nan 0.000 0.513 347 R N 1.655 122.184 120.500 0.048 0.000 2.096 347 R HA -0.094 4.247 4.340 0.000 0.000 0.235 347 R C 2.096 178.486 176.300 0.149 0.000 1.127 347 R CA 1.374 57.591 56.100 0.195 0.000 0.968 347 R CB -0.025 30.432 30.300 0.263 0.000 0.861 347 R HN 0.368 nan 8.270 nan 0.000 0.440 348 A N 1.235 124.114 122.820 0.098 0.000 1.908 348 A HA -0.157 4.163 4.320 0.000 0.000 0.218 348 A C 1.779 179.381 177.584 0.030 0.000 1.181 348 A CA 1.326 53.405 52.037 0.070 0.000 0.627 348 A CB -0.222 18.809 19.000 0.053 0.000 0.818 348 A HN 0.224 nan 8.150 nan 0.000 0.445 349 R N -1.479 119.015 120.500 -0.010 0.000 2.427 349 R HA 0.213 4.553 4.340 0.000 0.000 0.262 349 R C -0.152 176.135 176.300 -0.021 0.000 0.943 349 R CA 0.195 56.268 56.100 -0.045 0.000 1.081 349 R CB 0.053 30.276 30.300 -0.127 0.000 1.166 349 R HN 0.477 nan 8.270 nan 0.000 0.534 350 K N 1.887 122.307 120.400 0.033 0.000 3.393 350 K HA -0.220 4.100 4.320 0.000 0.000 0.272 350 K C -1.175 175.467 176.600 0.069 0.000 1.004 350 K CA 0.736 57.065 56.287 0.070 0.000 0.764 350 K CB -0.658 31.869 32.500 0.045 0.000 1.373 350 K HN 0.498 nan 8.250 nan 0.000 0.458 351 R N 0.075 120.614 120.500 0.065 0.000 2.709 351 R HA 0.533 4.874 4.340 0.000 0.000 0.270 351 R C -1.105 175.224 176.300 0.049 0.000 1.038 351 R CA -1.161 54.986 56.100 0.077 0.000 0.872 351 R CB 1.012 31.331 30.300 0.030 0.000 1.259 351 R HN 0.069 nan 8.270 nan 0.000 0.473 352 I N 1.317 121.921 120.570 0.058 0.000 2.410 352 I HA 0.434 4.604 4.170 0.000 0.000 0.286 352 I C 0.070 176.063 176.117 -0.208 0.000 1.009 352 I CA -0.940 60.217 61.300 -0.239 0.000 1.111 352 I CB 2.160 39.922 38.000 -0.396 0.000 1.262 352 I HN 0.861 nan 8.210 nan 0.000 0.443 353 G N 5.563 114.048 108.800 -0.524 0.000 2.367 353 G HA2 0.692 4.652 3.960 0.000 0.000 0.314 353 G HA3 0.692 4.652 3.960 0.000 0.000 0.314 353 G C -1.262 173.088 174.900 -0.916 0.000 1.130 353 G CA -0.206 44.286 45.100 -1.015 0.000 0.864 353 G HN 0.359 nan 8.290 nan 0.000 0.486 354 F N 0.737 120.351 119.950 -0.560 0.000 2.529 354 F HA 0.704 5.231 4.527 0.000 0.000 0.320 354 F C 0.407 176.048 175.800 -0.265 0.000 1.118 354 F CA -0.506 57.284 58.000 -0.349 0.000 0.915 354 F CB 2.747 41.583 39.000 -0.274 0.000 1.161 354 F HN 0.702 nan 8.300 nan 0.000 0.445 355 A N 1.803 124.661 122.820 0.064 0.000 2.539 355 A HA 0.735 5.055 4.320 0.000 0.000 0.296 355 A C -1.219 176.574 177.584 0.348 0.000 1.073 355 A CA -0.860 51.253 52.037 0.128 0.000 0.700 355 A CB 1.154 20.061 19.000 -0.155 0.000 1.296 355 A HN 0.466 nan 8.150 nan 0.000 0.405 356 V N 1.737 121.837 119.914 0.311 0.000 2.644 356 V HA 0.126 4.246 4.120 0.000 0.000 0.305 356 V C 1.205 177.415 176.094 0.194 0.000 1.053 356 V CA 0.789 63.194 62.300 0.175 0.000 1.186 356 V CB 1.031 32.916 31.823 0.104 0.000 0.895 356 V HN 0.930 nan 8.190 nan 0.000 0.490 357 S N 4.227 119.988 115.700 0.101 0.000 2.545 357 S HA 0.436 4.906 4.470 0.000 0.000 0.275 357 S C 1.238 176.008 174.600 0.283 0.000 1.299 357 S CA -0.183 58.138 58.200 0.201 0.000 1.048 357 S CB 1.391 64.673 63.200 0.137 0.000 0.938 357 S HN 0.974 nan 8.310 nan 0.000 0.496 358 A N 3.380 126.287 122.820 0.145 0.000 2.019 358 A HA -0.060 4.260 4.320 0.000 0.000 0.219 358 A C 1.989 179.590 177.584 0.029 0.000 1.164 358 A CA 1.453 53.535 52.037 0.074 0.000 0.644 358 A CB -1.105 17.897 19.000 0.003 0.000 0.805 358 A HN 1.281 nan 8.150 nan 0.000 0.449 359 c N -0.499 118.124 118.600 0.038 0.000 2.884 359 c HA 0.361 4.931 4.570 0.000 0.000 0.287 359 c C 0.912 174.990 174.090 -0.020 0.000 1.310 359 c CA -0.312 56.009 56.329 -0.013 0.000 1.725 359 c CB -2.037 40.474 42.510 0.002 0.000 2.060 359 c HN 0.656 nan 8.230 nan 0.000 0.618 360 H N 0.352 119.416 119.070 -0.011 0.000 2.629 360 H HA 0.507 5.063 4.556 0.000 0.000 0.357 360 H C -0.819 174.486 175.328 -0.039 0.000 1.121 360 H CA -0.250 55.775 56.048 -0.038 0.000 1.406 360 H CB 0.957 30.662 29.762 -0.094 0.000 1.456 360 H HN 0.152 nan 8.280 nan 0.000 0.579 361 V N 6.133 126.004 119.914 -0.072 0.000 2.461 361 V HA 0.187 4.307 4.120 0.000 0.000 0.275 361 V C 0.527 176.499 176.094 -0.204 0.000 1.047 361 V CA 0.019 62.176 62.300 -0.238 0.000 0.955 361 V CB 0.041 31.753 31.823 -0.184 0.000 0.988 361 V HN 1.020 nan 8.190 nan 0.000 0.471 362 H N 2.453 121.326 119.070 -0.329 0.000 2.918 362 H HA 0.613 5.169 4.556 0.000 0.000 0.303 362 H C -1.536 173.584 175.328 -0.346 0.000 1.380 362 H CA -0.949 54.907 56.048 -0.320 0.000 1.134 362 H CB 1.864 31.528 29.762 -0.163 0.000 1.842 362 H HN 0.600 nan 8.280 nan 0.000 0.533 363 D N -0.911 119.419 120.400 -0.116 0.000 2.592 363 D HA 0.101 4.741 4.640 0.000 0.000 0.259 363 D C 1.021 177.307 176.300 -0.024 0.000 1.144 363 D CA -0.745 53.176 54.000 -0.133 0.000 1.080 363 D CB 1.307 42.043 40.800 -0.106 0.000 1.225 363 D HN 0.704 nan 8.370 nan 0.000 0.619 364 E N -0.854 119.215 120.200 -0.219 0.000 2.058 364 E HA -0.165 4.185 4.350 0.000 0.000 0.194 364 E C 1.270 177.642 176.600 -0.381 0.000 0.997 364 E CA 1.131 57.278 56.400 -0.422 0.000 0.801 364 E CB -0.161 29.014 29.700 -0.876 0.000 0.746 364 E HN 0.540 nan 8.360 nan 0.000 0.450 365 F N -0.199 119.775 119.950 0.040 0.000 2.797 365 F HA 0.249 4.776 4.527 0.000 0.000 0.302 365 F C 0.781 176.595 175.800 0.023 0.000 1.130 365 F CA 0.157 58.177 58.000 0.032 0.000 1.387 365 F CB 0.501 39.524 39.000 0.039 0.000 1.107 365 F HN -0.281 nan 8.300 nan 0.000 0.577 366 R N -0.770 119.808 120.500 0.129 0.000 2.604 366 R HA 0.401 4.741 4.340 0.000 0.000 0.270 366 R C -1.032 175.264 176.300 -0.008 0.000 1.052 366 R CA -0.445 55.697 56.100 0.069 0.000 0.902 366 R CB 2.275 32.629 30.300 0.090 0.000 1.233 366 R HN -0.150 nan 8.270 nan 0.000 0.455 367 T N 0.324 114.843 114.554 -0.058 0.000 2.916 367 T HA 0.683 5.033 4.350 0.000 0.000 0.292 367 T C -0.586 174.068 174.700 -0.077 0.000 1.055 367 T CA -0.371 61.659 62.100 -0.117 0.000 1.009 367 T CB 1.556 70.278 68.868 -0.245 0.000 1.118 367 T HN 0.656 nan 8.240 nan 0.000 0.497 368 A N 1.655 124.361 122.820 -0.190 0.000 2.425 368 A HA 0.710 5.030 4.320 0.000 0.000 0.242 368 A C 0.307 177.774 177.584 -0.194 0.000 1.077 368 A CA 0.076 51.904 52.037 -0.347 0.000 0.781 368 A CB -0.363 18.109 19.000 -0.880 0.000 1.020 368 A HN 1.386 nan 8.150 nan 0.000 0.494 369 A N 0.748 123.562 122.820 -0.011 0.000 2.515 369 A HA 0.636 4.956 4.320 0.000 0.000 0.298 369 A C -1.180 176.503 177.584 0.164 0.000 1.059 369 A CA -0.412 51.663 52.037 0.064 0.000 0.698 369 A CB 1.603 20.619 19.000 0.026 0.000 1.289 369 A HN 1.305 nan 8.150 nan 0.000 0.404 370 V N 2.133 122.131 119.914 0.140 0.000 2.409 370 V HA 0.509 4.629 4.120 0.000 0.000 0.290 370 V C -0.450 175.627 176.094 -0.029 0.000 1.017 370 V CA -0.241 62.105 62.300 0.077 0.000 0.841 370 V CB 1.096 33.023 31.823 0.172 0.000 1.003 370 V HN 0.963 nan 8.190 nan 0.000 0.426 371 E N 2.396 122.486 120.200 -0.183 0.000 2.317 371 E HA 0.853 5.203 4.350 0.000 0.000 0.270 371 E C -0.003 176.242 176.600 -0.591 0.000 0.885 371 E CA -0.578 55.670 56.400 -0.253 0.000 0.760 371 E CB 2.848 32.526 29.700 -0.038 0.000 1.227 371 E HN 0.864 nan 8.360 nan 0.000 0.434 372 G N 1.578 109.841 108.800 -0.895 0.000 2.488 372 G HA2 0.461 4.421 3.960 0.000 0.000 0.301 372 G HA3 0.461 4.421 3.960 0.000 0.000 0.301 372 G C -2.916 171.556 174.900 -0.714 0.000 1.339 372 G CA -0.767 43.581 45.100 -1.253 0.000 0.803 372 G HN 0.374 nan 8.290 nan 0.000 0.482 373 P HA 0.778 nan 4.420 nan 0.000 0.284 373 P C -1.489 175.387 177.300 -0.707 0.000 1.287 373 P CA -0.619 62.202 63.100 -0.465 0.000 0.824 373 P CB 1.198 32.919 31.700 0.035 0.000 1.180 374 F N -1.587 118.378 119.950 0.024 0.000 2.565 374 F HA 0.282 4.809 4.527 0.000 0.000 0.313 374 F C 0.035 175.868 175.800 0.055 0.000 1.091 374 F CA -1.206 56.827 58.000 0.056 0.000 0.915 374 F CB 1.916 40.988 39.000 0.120 0.000 1.208 374 F HN -0.114 nan 8.300 nan 0.000 0.453 375 V N 2.486 122.524 119.914 0.206 0.000 2.397 375 V HA 0.219 4.340 4.120 0.000 0.000 0.262 375 V C -0.175 175.980 176.094 0.102 0.000 1.047 375 V CA 0.213 62.589 62.300 0.125 0.000 1.003 375 V CB -0.009 31.866 31.823 0.087 0.000 1.037 375 V HN 0.788 nan 8.190 nan 0.000 0.480 376 T N 6.909 121.517 114.554 0.090 0.000 2.840 376 T HA 0.601 4.952 4.350 0.000 0.000 0.287 376 T C -0.231 174.494 174.700 0.042 0.000 0.991 376 T CA -0.422 61.707 62.100 0.047 0.000 0.964 376 T CB 1.188 70.081 68.868 0.041 0.000 0.954 376 T HN 0.300 nan 8.240 nan 0.000 0.438 377 L N 2.200 123.437 121.223 0.024 0.000 2.399 377 L HA 0.415 4.755 4.340 0.000 0.000 0.265 377 L C 0.318 177.201 176.870 0.021 0.000 1.089 377 L CA -0.901 53.954 54.840 0.024 0.000 0.802 377 L CB 0.429 42.498 42.059 0.017 0.000 1.180 377 L HN 0.725 nan 8.230 nan 0.000 0.454 378 D N 1.586 122.000 120.400 0.024 0.000 2.706 378 D HA -0.246 4.394 4.640 0.000 0.000 0.230 378 D C 1.054 177.371 176.300 0.027 0.000 1.184 378 D CA 0.672 54.685 54.000 0.022 0.000 0.628 378 D CB -0.558 40.250 40.800 0.013 0.000 1.019 378 D HN 0.618 nan 8.370 nan 0.000 0.415 379 M N -0.327 119.295 119.600 0.037 0.000 2.229 379 M HA -0.135 4.346 4.480 0.000 0.000 0.264 379 M C 2.192 178.523 176.300 0.050 0.000 1.063 379 M CA 1.284 56.611 55.300 0.045 0.000 1.114 379 M CB -0.134 32.498 32.600 0.055 0.000 1.387 379 M HN 0.082 nan 8.290 nan 0.000 0.420 380 E N 0.776 121.004 120.200 0.046 0.000 2.114 380 E HA -0.239 4.111 4.350 0.000 0.000 0.199 380 E C 1.173 177.799 176.600 0.043 0.000 1.008 380 E CA 1.346 57.773 56.400 0.044 0.000 0.810 380 E CB -0.229 29.492 29.700 0.034 0.000 0.739 380 E HN 0.485 nan 8.360 nan 0.000 0.456 381 D N -0.483 119.937 120.400 0.034 0.000 2.403 381 D HA -0.100 4.540 4.640 0.000 0.000 0.227 381 D C 1.214 177.540 176.300 0.044 0.000 0.995 381 D CA 0.484 54.502 54.000 0.030 0.000 0.928 381 D CB -0.196 40.615 40.800 0.017 0.000 0.887 381 D HN 0.233 nan 8.370 nan 0.000 0.529 382 c N 0.309 118.945 118.600 0.060 0.000 2.634 382 c HA 0.261 4.831 4.570 0.000 0.000 0.268 382 c C 1.595 175.753 174.090 0.113 0.000 1.322 382 c CA -0.308 56.068 56.329 0.078 0.000 1.737 382 c CB -0.648 41.914 42.510 0.088 0.000 1.976 382 c HN 0.234 nan 8.230 nan 0.000 0.547 383 G N -0.704 108.164 108.800 0.114 0.000 2.432 383 G HA2 0.382 4.342 3.960 0.000 0.000 0.257 383 G HA3 0.382 4.342 3.960 0.000 0.000 0.257 383 G C -1.048 173.962 174.900 0.183 0.000 1.238 383 G CA 0.105 45.294 45.100 0.148 0.000 0.838 383 G HN 0.385 nan 8.290 nan 0.000 0.547 384 Y N 1.724 122.085 120.300 0.101 0.000 2.334 384 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 384 Y C 0.312 176.269 175.900 0.096 0.000 1.130 384 Y CA -0.686 57.481 58.100 0.111 0.000 1.163 384 Y CB 1.248 39.825 38.460 0.195 0.000 1.207 384 Y HN 0.690 nan 8.280 nan 0.000 0.471 385 N N 0.000 118.281 118.700 -0.698 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.724 53.050 -0.543 0.000 0.885 385 N CB 0.000 38.337 38.487 -0.250 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667