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 2b4r_1_Q DATA FIRST_RESID 3 DATA SEQUENCE ATKLGINGFG RIGRLVFRAA FGRKDIEVVA INDPFMDLNH LCYLLKYDSV DATA SEQUENCE HGQFPCEVTH ADGFLLIGEK KVSVFAEKDP SQIPWGKCQV DVVCESTGVF DATA SEQUENCE LTKELASSHL KGGAKKVIMS APPKDDTPIY VMGINHHQYD TKQLIVSNAS DATA SEQUENCE CTTNCLAPLA KVINDRFGIV EGLMTTVHAS TANQLVVDGP SKGGKDWRAG DATA SEQUENCE RCALSNIIPA STGAAKAVGK VLPELNGKLT GVAFRVPIGT VSVVDLVCRL DATA SEQUENCE QKPAKYEEVA LEIKKAAEGP LKGILGYTED EVVSQDFVHD NRSSIFDMKA DATA SEQUENCE GLALNDNFFK LVSWYDNEWG YSNRVLDLAV HITT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.566 177.584 -0.030 0.000 1.274 3 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 3 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 4 T N 3.349 117.879 114.554 -0.041 0.000 2.817 4 T HA 0.332 4.681 4.350 -0.002 0.000 0.295 4 T C -0.172 174.506 174.700 -0.037 0.000 0.958 4 T CA 0.532 62.605 62.100 -0.045 0.000 1.157 4 T CB 0.110 68.940 68.868 -0.064 0.000 0.898 4 T HN 0.318 nan 8.240 nan 0.000 0.536 5 K N 3.102 123.489 120.400 -0.023 0.000 2.211 5 K HA 0.477 4.796 4.320 -0.002 0.000 0.275 5 K C -0.609 175.981 176.600 -0.016 0.000 1.024 5 K CA -0.806 55.480 56.287 -0.001 0.000 0.887 5 K CB 1.256 33.773 32.500 0.029 0.000 1.084 5 K HN 0.291 nan 8.250 nan 0.000 0.463 6 L N 1.462 122.681 121.223 -0.007 0.000 2.334 6 L HA 0.580 4.919 4.340 -0.002 0.000 0.276 6 L C -0.331 176.543 176.870 0.007 0.000 1.014 6 L CA -0.014 54.803 54.840 -0.039 0.000 0.815 6 L CB 1.888 43.923 42.059 -0.040 0.000 1.268 6 L HN 0.697 nan 8.230 nan 0.000 0.428 7 G N 4.971 113.694 108.800 -0.129 0.000 2.452 7 G HA2 0.641 4.599 3.960 -0.002 0.000 0.324 7 G HA3 0.641 4.599 3.960 -0.002 0.000 0.324 7 G C -1.185 173.609 174.900 -0.176 0.000 1.214 7 G CA -0.481 44.531 45.100 -0.148 0.000 0.947 7 G HN 0.570 nan 8.290 nan 0.000 0.478 8 I N 1.802 122.461 120.570 0.148 0.000 2.382 8 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 8 I C -0.632 175.667 176.117 0.304 0.000 1.002 8 I CA -0.859 60.552 61.300 0.186 0.000 1.135 8 I CB 1.970 40.174 38.000 0.340 0.000 1.288 8 I HN 0.299 nan 8.210 nan 0.000 0.448 9 N N 4.783 123.592 118.700 0.183 0.000 2.426 9 N HA 0.584 5.322 4.740 -0.002 0.000 0.257 9 N C -0.191 175.450 175.510 0.219 0.000 1.002 9 N CA 0.310 53.513 53.050 0.255 0.000 0.942 9 N CB 1.268 39.885 38.487 0.216 0.000 1.112 9 N HN 0.846 nan 8.380 nan 0.000 0.499 10 G N 2.853 111.804 108.800 0.252 0.000 3.391 10 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.683 10 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.683 10 G C -0.893 174.195 174.900 0.314 0.000 1.071 10 G CA -0.765 44.492 45.100 0.262 0.000 0.904 10 G HN 0.492 nan 8.290 nan 0.000 0.452 11 F N 3.991 124.000 119.950 0.098 0.000 2.578 11 F HA 0.578 5.103 4.527 -0.002 0.000 0.314 11 F C 1.023 176.862 175.800 0.064 0.000 1.225 11 F CA -0.100 57.938 58.000 0.064 0.000 1.215 11 F CB 0.191 39.194 39.000 0.006 0.000 1.448 11 F HN 0.677 nan 8.300 nan 0.000 0.548 12 G N 1.277 110.083 108.800 0.010 0.000 2.990 12 G HA2 0.226 4.184 3.960 -0.002 0.000 0.208 12 G HA3 0.226 4.184 3.960 -0.002 0.000 0.208 12 G C 0.851 175.724 174.900 -0.046 0.000 1.334 12 G CA -0.471 44.628 45.100 -0.003 0.000 1.024 12 G HN 0.093 nan 8.290 nan 0.000 0.574 13 R N -0.685 119.830 120.500 0.025 0.000 2.112 13 R HA -0.112 4.227 4.340 -0.002 0.000 0.242 13 R C 2.394 178.739 176.300 0.075 0.000 1.137 13 R CA 1.122 57.259 56.100 0.061 0.000 0.944 13 R CB -0.965 29.397 30.300 0.104 0.000 0.857 13 R HN 0.431 nan 8.270 nan 0.000 0.435 14 I N -0.358 120.270 120.570 0.096 0.000 2.286 14 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 14 I C 2.426 178.599 176.117 0.093 0.000 1.104 14 I CA 1.444 62.822 61.300 0.130 0.000 1.397 14 I CB -1.881 36.227 38.000 0.179 0.000 1.072 14 I HN 0.217 nan 8.210 nan 0.000 0.417 15 G N 1.131 109.972 108.800 0.068 0.000 2.459 15 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 15 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 15 G C 1.880 176.754 174.900 -0.043 0.000 1.183 15 G CA 0.433 45.583 45.100 0.084 0.000 0.776 15 G HN 0.317 nan 8.290 nan 0.000 0.552 16 R N -0.331 119.945 120.500 -0.373 0.000 2.115 16 R HA 0.155 4.494 4.340 -0.002 0.000 0.230 16 R C 2.551 178.878 176.300 0.046 0.000 1.111 16 R CA 0.555 56.355 56.100 -0.502 0.000 0.976 16 R CB -0.297 29.622 30.300 -0.636 0.000 0.870 16 R HN 0.350 nan 8.270 nan 0.000 0.445 17 L N -0.098 121.185 121.223 0.099 0.000 2.270 17 L HA -0.051 4.287 4.340 -0.002 0.000 0.210 17 L C 2.244 179.188 176.870 0.124 0.000 1.104 17 L CA 0.385 55.360 54.840 0.225 0.000 0.804 17 L CB -0.143 42.049 42.059 0.222 0.000 0.937 17 L HN -0.032 nan 8.230 nan 0.000 0.450 18 V N -0.210 119.751 119.914 0.078 0.000 2.343 18 V HA -0.311 3.807 4.120 -0.002 0.000 0.247 18 V C 2.253 178.429 176.094 0.137 0.000 1.051 18 V CA 1.904 64.218 62.300 0.024 0.000 1.036 18 V CB -0.510 31.335 31.823 0.037 0.000 0.654 18 V HN 0.329 nan 8.190 nan 0.000 0.451 19 F N 1.078 121.119 119.950 0.152 0.000 2.069 19 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 19 F C 2.678 178.686 175.800 0.347 0.000 1.113 19 F CA 2.342 60.506 58.000 0.273 0.000 1.214 19 F CB -0.268 38.977 39.000 0.407 0.000 0.978 19 F HN -0.075 nan 8.300 nan 0.000 0.474 20 R N 0.317 121.178 120.500 0.603 0.000 2.081 20 R HA -0.148 4.190 4.340 -0.002 0.000 0.235 20 R C 2.338 178.872 176.300 0.391 0.000 1.131 20 R CA 1.269 57.707 56.100 0.564 0.000 0.960 20 R CB -0.693 29.939 30.300 0.553 0.000 0.856 20 R HN 0.382 nan 8.270 nan 0.000 0.436 21 A N 0.567 123.509 122.820 0.203 0.000 1.978 21 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 21 A C 2.251 179.814 177.584 -0.035 0.000 1.170 21 A CA 1.764 53.743 52.037 -0.098 0.000 0.636 21 A CB -0.562 18.090 19.000 -0.582 0.000 0.810 21 A HN 0.547 nan 8.150 nan 0.000 0.448 22 A N -1.406 121.398 122.820 -0.026 0.000 1.970 22 A HA 0.129 4.448 4.320 -0.002 0.000 0.216 22 A C 1.907 179.465 177.584 -0.043 0.000 1.170 22 A CA 1.144 53.137 52.037 -0.073 0.000 0.645 22 A CB -0.647 18.279 19.000 -0.123 0.000 0.816 22 A HN 0.693 nan 8.150 nan 0.000 0.447 23 F N 1.577 121.465 119.950 -0.103 0.000 2.087 23 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 23 F C 2.159 177.945 175.800 -0.022 0.000 1.100 23 F CA 1.799 59.774 58.000 -0.042 0.000 1.226 23 F CB -0.717 38.335 39.000 0.088 0.000 0.983 23 F HN 0.179 nan 8.300 nan 0.000 0.479 24 G N 0.477 109.176 108.800 -0.170 0.000 2.402 24 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.216 24 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.216 24 G C 0.889 175.660 174.900 -0.215 0.000 1.162 24 G CA 0.037 44.984 45.100 -0.254 0.000 0.777 24 G HN 0.274 nan 8.290 nan 0.000 0.539 25 R N -0.031 120.386 120.500 -0.139 0.000 2.539 25 R HA 0.346 4.684 4.340 -0.002 0.000 0.275 25 R C 1.012 177.238 176.300 -0.124 0.000 1.077 25 R CA -0.177 55.855 56.100 -0.113 0.000 1.097 25 R CB 1.010 31.253 30.300 -0.095 0.000 1.018 25 R HN 0.063 nan 8.270 nan 0.000 0.483 26 K N 1.032 121.373 120.400 -0.099 0.000 2.242 26 K HA -0.074 4.244 4.320 -0.002 0.000 0.200 26 K C 0.848 177.404 176.600 -0.073 0.000 1.050 26 K CA 0.917 57.152 56.287 -0.088 0.000 0.981 26 K CB 0.314 32.770 32.500 -0.072 0.000 0.795 26 K HN 0.638 nan 8.250 nan 0.000 0.477 27 D N 0.323 120.681 120.400 -0.070 0.000 2.363 27 D HA -0.048 4.591 4.640 -0.002 0.000 0.226 27 D C 0.632 176.891 176.300 -0.068 0.000 1.020 27 D CA 0.339 54.301 54.000 -0.064 0.000 0.892 27 D CB 0.155 40.918 40.800 -0.062 0.000 0.900 27 D HN 0.148 nan 8.370 nan 0.000 0.531 28 I N -1.056 119.468 120.570 -0.076 0.000 2.918 28 I HA 0.333 4.502 4.170 -0.002 0.000 0.301 28 I C -1.985 174.086 176.117 -0.076 0.000 1.312 28 I CA -0.761 60.494 61.300 -0.076 0.000 1.007 28 I CB 2.728 40.675 38.000 -0.089 0.000 1.281 28 I HN -0.183 nan 8.210 nan 0.000 0.440 29 E N 5.053 125.216 120.200 -0.061 0.000 2.335 29 E HA 0.425 4.773 4.350 -0.002 0.000 0.280 29 E C -1.949 174.636 176.600 -0.026 0.000 0.918 29 E CA -0.647 55.721 56.400 -0.053 0.000 0.765 29 E CB 2.550 32.232 29.700 -0.030 0.000 1.218 29 E HN 0.373 nan 8.360 nan 0.000 0.425 30 V N 4.791 124.683 119.914 -0.037 0.000 2.406 30 V HA 0.110 4.229 4.120 -0.002 0.000 0.272 30 V C 1.162 177.339 176.094 0.140 0.000 1.043 30 V CA -0.150 62.187 62.300 0.060 0.000 0.915 30 V CB 0.930 32.804 31.823 0.085 0.000 0.988 30 V HN 0.659 nan 8.190 nan 0.000 0.466 31 V N 1.764 121.782 119.914 0.173 0.000 3.523 31 V HA 0.743 4.861 4.120 -0.002 0.000 0.255 31 V C 0.632 176.880 176.094 0.257 0.000 1.226 31 V CA 0.711 63.127 62.300 0.193 0.000 1.092 31 V CB 0.187 32.109 31.823 0.165 0.000 0.817 31 V HN 0.888 nan 8.190 nan 0.000 0.458 32 A N 0.018 123.037 122.820 0.332 0.000 2.574 32 A HA 0.861 5.180 4.320 -0.002 0.000 0.297 32 A C -1.274 176.563 177.584 0.421 0.000 1.062 32 A CA -0.537 51.733 52.037 0.389 0.000 0.686 32 A CB 1.715 21.067 19.000 0.587 0.000 1.285 32 A HN 0.290 nan 8.150 nan 0.000 0.403 33 I N 1.127 121.835 120.570 0.231 0.000 2.647 33 I HA 0.450 4.619 4.170 -0.002 0.000 0.295 33 I C -0.598 175.602 176.117 0.137 0.000 1.078 33 I CA -0.680 60.699 61.300 0.133 0.000 1.048 33 I CB 2.641 40.468 38.000 -0.289 0.000 1.239 33 I HN 0.726 nan 8.210 nan 0.000 0.421 34 N N 3.316 122.142 118.700 0.209 0.000 2.352 34 N HA 0.471 5.210 4.740 -0.002 0.000 0.291 34 N C -1.945 173.623 175.510 0.097 0.000 1.040 34 N CA -0.361 52.772 53.050 0.139 0.000 0.864 34 N CB 1.643 40.217 38.487 0.145 0.000 1.440 34 N HN 0.523 nan 8.380 nan 0.000 0.483 35 D N 3.600 124.006 120.400 0.010 0.000 2.548 35 D HA 0.216 4.855 4.640 -0.002 0.000 0.214 35 D C -2.297 173.940 176.300 -0.104 0.000 1.345 35 D CA -1.139 52.863 54.000 0.004 0.000 0.945 35 D CB 2.176 43.032 40.800 0.093 0.000 1.499 35 D HN 0.349 nan 8.370 nan 0.000 0.579 36 P HA 0.080 nan 4.420 nan 0.000 0.227 36 P C 0.715 177.808 177.300 -0.344 0.000 1.161 36 P CA 0.215 63.079 63.100 -0.393 0.000 0.788 36 P CB 0.089 31.408 31.700 -0.635 0.000 0.822 37 F N 0.611 120.597 119.950 0.060 0.000 2.949 37 F HA 0.468 4.994 4.527 -0.002 0.000 0.291 37 F C 0.962 176.787 175.800 0.043 0.000 1.214 37 F CA -0.154 57.879 58.000 0.056 0.000 1.381 37 F CB -0.442 38.596 39.000 0.063 0.000 1.066 37 F HN -0.112 nan 8.300 nan 0.000 0.520 38 M N 0.645 120.321 119.600 0.127 0.000 2.362 38 M HA 0.215 4.694 4.480 -0.002 0.000 0.242 38 M C -1.842 174.483 176.300 0.042 0.000 0.995 38 M CA -0.438 54.904 55.300 0.071 0.000 0.904 38 M CB 0.975 33.592 32.600 0.028 0.000 2.202 38 M HN -0.134 nan 8.290 nan 0.000 0.464 39 D N 2.496 122.952 120.400 0.092 0.000 2.360 39 D HA 0.158 4.796 4.640 -0.002 0.000 0.242 39 D C 0.943 177.218 176.300 -0.043 0.000 1.184 39 D CA -0.318 53.694 54.000 0.019 0.000 0.930 39 D CB 1.190 42.011 40.800 0.035 0.000 1.161 39 D HN 0.585 nan 8.370 nan 0.000 0.447 40 L N 2.024 123.148 121.223 -0.165 0.000 2.017 40 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 40 L C 1.537 178.194 176.870 -0.355 0.000 1.073 40 L CA 1.748 56.406 54.840 -0.304 0.000 0.745 40 L CB -0.718 41.084 42.059 -0.429 0.000 0.894 40 L HN 0.323 nan 8.230 nan 0.000 0.432 41 N N -0.901 117.558 118.700 -0.401 0.000 2.061 41 N HA -0.277 4.461 4.740 -0.002 0.000 0.193 41 N C 1.936 177.496 175.510 0.082 0.000 1.030 41 N CA 1.942 54.888 53.050 -0.172 0.000 0.856 41 N CB -0.610 37.867 38.487 -0.016 0.000 1.023 41 N HN 0.647 nan 8.380 nan 0.000 0.424 42 H N 0.452 119.518 119.070 -0.006 0.000 2.353 42 H HA -0.000 4.554 4.556 -0.002 0.000 0.300 42 H C 2.350 177.767 175.328 0.148 0.000 1.090 42 H CA 0.813 56.917 56.048 0.093 0.000 1.327 42 H CB -0.017 29.787 29.762 0.069 0.000 1.383 42 H HN 0.084 nan 8.280 nan 0.000 0.508 43 L N 0.072 121.381 121.223 0.145 0.000 2.042 43 L HA -0.243 4.095 4.340 -0.002 0.000 0.210 43 L C 2.351 179.279 176.870 0.097 0.000 1.076 43 L CA 1.567 56.455 54.840 0.081 0.000 0.749 43 L CB -0.373 41.643 42.059 -0.072 0.000 0.893 43 L HN 0.461 nan 8.230 nan 0.000 0.432 44 C N -1.248 118.085 119.300 0.056 0.000 2.440 44 C HA -0.179 4.280 4.460 -0.002 0.000 0.278 44 C C 2.541 177.600 174.990 0.116 0.000 1.295 44 C CA 0.661 59.708 59.018 0.049 0.000 1.738 44 C CB -1.112 26.683 27.740 0.092 0.000 1.987 44 C HN 0.716 nan 8.230 nan 0.000 0.492 45 Y N 1.648 122.023 120.300 0.124 0.000 2.128 45 Y HA -0.167 4.381 4.550 -0.003 0.000 0.284 45 Y C 2.173 178.204 175.900 0.218 0.000 1.154 45 Y CA 1.584 59.812 58.100 0.213 0.000 1.149 45 Y CB -0.596 38.022 38.460 0.264 0.000 0.976 45 Y HN 0.228 nan 8.280 nan 0.000 0.505 46 L N -0.716 120.558 121.223 0.085 0.000 2.141 46 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 46 L C 2.325 179.151 176.870 -0.075 0.000 1.094 46 L CA 0.866 55.675 54.840 -0.051 0.000 0.763 46 L CB -0.532 41.550 42.059 0.038 0.000 0.908 46 L HN 0.320 nan 8.230 nan 0.000 0.437 47 L N 0.079 121.279 121.223 -0.038 0.000 2.109 47 L HA -0.163 4.175 4.340 -0.002 0.000 0.207 47 L C 2.501 179.313 176.870 -0.096 0.000 1.086 47 L CA 1.681 56.475 54.840 -0.076 0.000 0.760 47 L CB -0.471 41.508 42.059 -0.133 0.000 0.910 47 L HN 0.104 nan 8.230 nan 0.000 0.437 48 K N -1.637 118.643 120.400 -0.200 0.000 2.103 48 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 48 K C -0.408 175.909 176.600 -0.471 0.000 1.052 48 K CA 0.877 56.948 56.287 -0.360 0.000 0.945 48 K CB 0.006 32.182 32.500 -0.539 0.000 0.722 48 K HN 0.206 nan 8.250 nan 0.000 0.443 49 Y N 0.384 120.603 120.300 -0.134 0.000 2.364 49 Y HA 0.335 4.884 4.550 -0.001 0.000 0.340 49 Y C -0.699 175.128 175.900 -0.121 0.000 0.975 49 Y CA -1.402 56.608 58.100 -0.148 0.000 1.089 49 Y CB 1.721 40.016 38.460 -0.276 0.000 1.192 49 Y HN -0.050 nan 8.280 nan 0.000 0.454 50 D N 0.786 121.248 120.400 0.103 0.000 2.863 50 D HA 0.196 4.835 4.640 -0.002 0.000 0.245 50 D C -0.133 176.193 176.300 0.043 0.000 1.211 50 D CA -0.168 53.876 54.000 0.072 0.000 0.888 50 D CB 2.107 42.973 40.800 0.109 0.000 1.483 50 D HN 0.542 nan 8.370 nan 0.000 0.533 51 S N 1.469 117.184 115.700 0.024 0.000 2.507 51 S HA -0.043 4.425 4.470 -0.002 0.000 0.235 51 S C 1.625 176.191 174.600 -0.056 0.000 0.988 51 S CA 0.432 58.628 58.200 -0.006 0.000 0.944 51 S CB 0.514 63.716 63.200 0.003 0.000 0.762 51 S HN 0.449 nan 8.310 nan 0.000 0.526 52 V N -0.397 119.457 119.914 -0.099 0.000 3.090 52 V HA 0.133 4.252 4.120 -0.002 0.000 0.237 52 V C 1.147 176.997 176.094 -0.406 0.000 1.209 52 V CA 0.460 62.593 62.300 -0.278 0.000 1.209 52 V CB -0.160 31.418 31.823 -0.408 0.000 0.971 52 V HN 0.446 nan 8.190 nan 0.000 0.477 53 H N 0.419 119.435 119.070 -0.089 0.000 2.594 53 H HA 0.475 5.030 4.556 -0.002 0.000 0.279 53 H C 1.199 176.374 175.328 -0.255 0.000 1.042 53 H CA 0.856 56.775 56.048 -0.215 0.000 1.177 53 H CB 0.609 30.271 29.762 -0.165 0.000 1.524 53 H HN 0.476 nan 8.280 nan 0.000 0.537 54 G N 1.463 110.219 108.800 -0.074 0.000 2.796 54 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.226 54 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.226 54 G C -0.348 174.536 174.900 -0.027 0.000 1.381 54 G CA -0.752 44.308 45.100 -0.067 0.000 0.867 54 G HN 0.351 nan 8.290 nan 0.000 0.552 55 Q N -1.008 118.780 119.800 -0.020 0.000 2.392 55 Q HA 0.403 4.742 4.340 -0.002 0.000 0.262 55 Q C 0.376 176.351 176.000 -0.042 0.000 1.003 55 Q CA -0.324 55.466 55.803 -0.022 0.000 0.888 55 Q CB 0.917 29.640 28.738 -0.024 0.000 1.260 55 Q HN 0.493 nan 8.270 nan 0.000 0.435 56 F N 4.282 124.134 119.950 -0.163 0.000 2.608 56 F HA 0.010 4.535 4.527 -0.003 0.000 0.380 56 F C -1.436 174.255 175.800 -0.183 0.000 1.083 56 F CA -1.417 56.485 58.000 -0.164 0.000 1.266 56 F CB 0.693 39.587 39.000 -0.177 0.000 1.076 56 F HN 0.373 nan 8.300 nan 0.000 0.574 57 P HA 0.152 nan 4.420 nan 0.000 0.220 57 P C -0.798 176.385 177.300 -0.195 0.000 1.778 57 P CA 0.151 63.080 63.100 -0.285 0.000 0.912 57 P CB -0.127 31.424 31.700 -0.248 0.000 1.861 58 C N -0.263 119.035 119.300 -0.002 0.000 3.099 58 C HA 0.210 4.668 4.460 -0.002 0.000 0.357 58 C C -0.902 174.163 174.990 0.126 0.000 1.171 58 C CA -0.576 58.496 59.018 0.090 0.000 1.129 58 C CB 1.109 28.854 27.740 0.008 0.000 1.420 58 C HN 0.155 nan 8.230 nan 0.000 0.510 59 E N 1.209 121.454 120.200 0.075 0.000 2.384 59 E HA 0.464 4.813 4.350 -0.002 0.000 0.266 59 E C -0.651 175.943 176.600 -0.010 0.000 1.012 59 E CA 0.381 56.799 56.400 0.029 0.000 0.901 59 E CB 0.760 30.481 29.700 0.034 0.000 0.967 59 E HN 0.475 nan 8.360 nan 0.000 0.435 60 V N 4.078 123.958 119.914 -0.057 0.000 2.483 60 V HA 0.588 4.707 4.120 -0.002 0.000 0.297 60 V C -0.021 176.057 176.094 -0.027 0.000 1.027 60 V CA -0.502 61.738 62.300 -0.100 0.000 0.855 60 V CB 1.554 33.246 31.823 -0.219 0.000 0.995 60 V HN 0.907 nan 8.190 nan 0.000 0.424 61 T N 1.029 115.586 114.554 0.005 0.000 2.681 61 T HA 0.830 5.179 4.350 -0.002 0.000 0.296 61 T C -0.936 173.823 174.700 0.098 0.000 1.157 61 T CA -0.870 61.250 62.100 0.033 0.000 1.025 61 T CB 2.236 71.091 68.868 -0.022 0.000 1.441 61 T HN 0.996 nan 8.240 nan 0.000 0.504 62 H N -1.492 117.579 119.070 0.002 0.000 3.012 62 H HA 0.870 5.425 4.556 -0.003 0.000 0.367 62 H C -1.207 174.138 175.328 0.028 0.000 1.211 62 H CA -1.144 54.910 56.048 0.010 0.000 1.139 62 H CB 1.582 31.333 29.762 -0.018 0.000 1.838 62 H HN 1.105 nan 8.280 nan 0.000 0.550 63 A N 1.745 124.623 122.820 0.096 0.000 2.555 63 A HA 0.508 4.826 4.320 -0.002 0.000 0.297 63 A C -1.061 176.629 177.584 0.175 0.000 1.060 63 A CA -0.366 51.706 52.037 0.059 0.000 0.710 63 A CB 0.569 19.576 19.000 0.012 0.000 1.282 63 A HN 0.929 nan 8.150 nan 0.000 0.399 64 D N 0.814 121.289 120.400 0.125 0.000 3.076 64 D HA -0.148 4.491 4.640 -0.002 0.000 0.218 64 D C 1.087 177.366 176.300 -0.034 0.000 1.156 64 D CA 2.999 57.072 54.000 0.122 0.000 0.921 64 D CB -1.534 39.369 40.800 0.171 0.000 1.113 64 D HN 2.408 nan 8.370 nan 0.000 0.418 65 G N -1.326 107.436 108.800 -0.064 0.000 2.136 65 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.242 65 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.242 65 G C -0.015 174.591 174.900 -0.490 0.000 0.989 65 G CA 0.102 45.035 45.100 -0.277 0.000 0.682 65 G HN 0.414 nan 8.290 nan 0.000 0.522 66 F N -0.689 119.229 119.950 -0.054 0.000 2.469 66 F HA 0.673 5.198 4.527 -0.002 0.000 0.332 66 F C 0.422 176.201 175.800 -0.034 0.000 1.103 66 F CA -1.406 56.550 58.000 -0.075 0.000 0.979 66 F CB 1.664 40.636 39.000 -0.046 0.000 1.137 66 F HN 0.064 nan 8.300 nan 0.000 0.463 67 L N 4.804 126.089 121.223 0.103 0.000 2.361 67 L HA 0.405 4.744 4.340 -0.002 0.000 0.278 67 L C -1.127 175.803 176.870 0.099 0.000 1.113 67 L CA 0.083 54.949 54.840 0.044 0.000 0.849 67 L CB -0.029 41.973 42.059 -0.095 0.000 1.155 67 L HN 0.482 nan 8.230 nan 0.000 0.452 68 L N 6.824 128.097 121.223 0.084 0.000 2.280 68 L HA 0.460 4.798 4.340 -0.002 0.000 0.287 68 L C -0.577 176.325 176.870 0.055 0.000 1.023 68 L CA -0.368 54.515 54.840 0.072 0.000 0.819 68 L CB 1.274 43.365 42.059 0.054 0.000 1.212 68 L HN 0.489 nan 8.230 nan 0.000 0.420 69 I N 3.421 124.050 120.570 0.098 0.000 2.354 69 I HA 0.374 4.542 4.170 -0.002 0.000 0.286 69 I C 1.113 177.327 176.117 0.161 0.000 1.007 69 I CA 0.104 61.477 61.300 0.121 0.000 1.167 69 I CB 0.527 38.668 38.000 0.234 0.000 1.320 69 I HN 0.865 nan 8.210 nan 0.000 0.458 70 G N 6.929 115.810 108.800 0.134 0.000 3.581 70 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.336 70 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.336 70 G C 0.820 175.773 174.900 0.088 0.000 1.259 70 G CA 0.740 45.919 45.100 0.131 0.000 1.001 70 G HN 0.573 nan 8.290 nan 0.000 0.662 71 E N 0.005 120.258 120.200 0.087 0.000 2.421 71 E HA 0.127 4.475 4.350 -0.002 0.000 0.209 71 E C 0.248 176.873 176.600 0.040 0.000 0.871 71 E CA -0.385 56.044 56.400 0.049 0.000 1.064 71 E CB 0.346 30.068 29.700 0.035 0.000 1.075 71 E HN 0.181 nan 8.360 nan 0.000 0.513 72 K N 2.442 122.885 120.400 0.072 0.000 2.412 72 K HA 0.139 4.458 4.320 -0.002 0.000 0.281 72 K C -0.291 176.344 176.600 0.058 0.000 1.027 72 K CA 0.328 56.653 56.287 0.062 0.000 0.989 72 K CB 0.384 32.944 32.500 0.099 0.000 0.935 72 K HN -0.034 nan 8.250 nan 0.000 0.475 73 K N 1.431 121.831 120.400 0.001 0.000 2.227 73 K HA 0.326 4.645 4.320 -0.002 0.000 0.280 73 K C -0.501 176.153 176.600 0.090 0.000 1.041 73 K CA -0.589 55.688 56.287 -0.016 0.000 0.905 73 K CB 1.171 33.496 32.500 -0.292 0.000 1.068 73 K HN 0.126 nan 8.250 nan 0.000 0.470 74 V N 2.538 122.559 119.914 0.179 0.000 2.409 74 V HA 0.158 4.277 4.120 -0.002 0.000 0.291 74 V C -0.147 176.051 176.094 0.174 0.000 1.020 74 V CA -0.861 61.554 62.300 0.191 0.000 0.848 74 V CB 1.705 33.657 31.823 0.215 0.000 0.990 74 V HN 0.764 nan 8.190 nan 0.000 0.430 75 S N 3.646 119.427 115.700 0.134 0.000 2.533 75 S HA 0.412 4.880 4.470 -0.002 0.000 0.282 75 S C -0.135 174.149 174.600 -0.526 0.000 1.304 75 S CA -0.254 57.834 58.200 -0.185 0.000 1.063 75 S CB 0.951 64.075 63.200 -0.128 0.000 0.881 75 S HN 0.501 nan 8.310 nan 0.000 0.493 76 V N 4.896 124.310 119.914 -0.835 0.000 2.540 76 V HA 0.596 4.715 4.120 -0.002 0.000 0.302 76 V C -0.862 174.668 176.094 -0.941 0.000 1.035 76 V CA -0.603 61.268 62.300 -0.716 0.000 0.873 76 V CB 1.127 32.675 31.823 -0.458 0.000 0.992 76 V HN 0.745 nan 8.190 nan 0.000 0.428 77 F N 1.687 121.505 119.950 -0.221 0.000 2.618 77 F HA 0.846 5.371 4.527 -0.002 0.000 0.332 77 F C 0.411 176.094 175.800 -0.194 0.000 1.061 77 F CA -0.953 56.913 58.000 -0.224 0.000 0.974 77 F CB 2.099 40.929 39.000 -0.283 0.000 1.310 77 F HN 0.456 nan 8.300 nan 0.000 0.491 78 A N 1.020 123.855 122.820 0.025 0.000 3.410 78 A HA 0.478 4.796 4.320 -0.002 0.000 0.276 78 A C -0.952 176.580 177.584 -0.087 0.000 0.995 78 A CA -0.486 51.511 52.037 -0.066 0.000 0.934 78 A CB -0.195 18.754 19.000 -0.086 0.000 1.191 78 A HN 0.524 nan 8.150 nan 0.000 0.511 79 E N 0.156 120.305 120.200 -0.084 0.000 2.202 79 E HA 0.396 4.744 4.350 -0.002 0.000 0.272 79 E C -0.282 176.272 176.600 -0.076 0.000 0.951 79 E CA -0.559 55.785 56.400 -0.094 0.000 0.813 79 E CB 1.917 31.535 29.700 -0.136 0.000 1.151 79 E HN 0.231 nan 8.360 nan 0.000 0.398 80 K N 0.234 120.611 120.400 -0.039 0.000 2.334 80 K HA 0.036 4.354 4.320 -0.002 0.000 0.195 80 K C -0.026 176.650 176.600 0.127 0.000 1.045 80 K CA 0.285 56.602 56.287 0.050 0.000 1.004 80 K CB 0.323 32.852 32.500 0.049 0.000 0.837 80 K HN 0.262 nan 8.250 nan 0.000 0.510 81 D N 0.224 120.648 120.400 0.040 0.000 2.427 81 D HA 0.175 4.814 4.640 -0.002 0.000 0.226 81 D C -2.172 174.090 176.300 -0.063 0.000 1.076 81 D CA -2.607 51.414 54.000 0.034 0.000 0.849 81 D CB 1.498 42.304 40.800 0.010 0.000 1.052 81 D HN -0.194 nan 8.370 nan 0.000 0.515 82 P HA -0.109 nan 4.420 nan 0.000 0.223 82 P C 1.329 178.550 177.300 -0.133 0.000 1.144 82 P CA 0.543 63.519 63.100 -0.205 0.000 0.783 82 P CB 0.318 31.645 31.700 -0.621 0.000 0.771 83 S N -0.676 114.967 115.700 -0.095 0.000 2.400 83 S HA -0.180 4.289 4.470 -0.002 0.000 0.232 83 S C 1.773 176.307 174.600 -0.110 0.000 1.025 83 S CA 1.184 59.347 58.200 -0.062 0.000 0.993 83 S CB -0.604 62.576 63.200 -0.032 0.000 0.808 83 S HN 0.105 nan 8.310 nan 0.000 0.478 84 Q N 0.249 119.958 119.800 -0.151 0.000 2.424 84 Q HA 0.270 4.608 4.340 -0.002 0.000 0.204 84 Q C 0.264 176.048 176.000 -0.359 0.000 0.933 84 Q CA 0.155 55.840 55.803 -0.197 0.000 0.929 84 Q CB -0.072 28.578 28.738 -0.147 0.000 1.037 84 Q HN 0.585 nan 8.270 nan 0.000 0.511 85 I N 4.584 124.853 120.570 -0.502 0.000 2.452 85 I HA 0.026 4.194 4.170 -0.002 0.000 0.287 85 I C -1.774 173.745 176.117 -0.995 0.000 1.079 85 I CA -1.499 59.216 61.300 -0.975 0.000 1.387 85 I CB 0.806 38.035 38.000 -1.284 0.000 1.404 85 I HN -0.168 nan 8.210 nan 0.000 0.522 86 P HA -0.003 nan 4.420 nan 0.000 0.226 86 P C 0.390 177.479 177.300 -0.353 0.000 1.783 86 P CA -0.033 62.747 63.100 -0.532 0.000 0.980 86 P CB -0.296 31.168 31.700 -0.392 0.000 1.967 87 W N 1.520 122.733 121.300 -0.146 0.000 2.338 87 W HA -0.122 4.537 4.660 -0.003 0.000 0.304 87 W C 2.538 179.049 176.519 -0.014 0.000 1.212 87 W CA 0.954 58.270 57.345 -0.048 0.000 1.264 87 W CB -1.285 28.163 29.460 -0.020 0.000 1.142 87 W HN 0.192 nan 8.180 nan 0.000 0.512 88 G N 0.788 109.704 108.800 0.192 0.000 2.446 88 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 88 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 88 G C 1.604 176.557 174.900 0.089 0.000 1.168 88 G CA 1.070 46.240 45.100 0.117 0.000 0.771 88 G HN 0.036 nan 8.290 nan 0.000 0.551 89 K N 0.112 120.549 120.400 0.061 0.000 2.097 89 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 89 K C 2.337 179.000 176.600 0.104 0.000 1.049 89 K CA 0.876 57.202 56.287 0.064 0.000 0.933 89 K CB -0.858 31.668 32.500 0.043 0.000 0.717 89 K HN 0.367 nan 8.250 nan 0.000 0.442 90 C N 1.275 120.663 119.300 0.146 0.000 2.539 90 C HA 0.081 4.539 4.460 -0.002 0.000 0.271 90 C C 0.398 175.483 174.990 0.157 0.000 1.412 90 C CA -0.258 58.871 59.018 0.186 0.000 1.729 90 C CB -1.327 26.581 27.740 0.279 0.000 1.739 90 C HN 0.509 nan 8.230 nan 0.000 0.570 91 Q N -0.869 119.008 119.800 0.129 0.000 2.463 91 Q HA -0.164 4.174 4.340 -0.002 0.000 0.299 91 Q C -0.332 175.724 176.000 0.092 0.000 1.353 91 Q CA 0.161 56.021 55.803 0.094 0.000 0.828 91 Q CB -1.708 27.071 28.738 0.069 0.000 1.157 91 Q HN 0.534 nan 8.270 nan 0.000 0.436 92 V N 1.446 121.436 119.914 0.126 0.000 2.508 92 V HA 0.002 4.121 4.120 -0.002 0.000 0.281 92 V C 1.341 177.437 176.094 0.002 0.000 1.041 92 V CA 0.342 62.687 62.300 0.075 0.000 1.016 92 V CB 1.333 33.220 31.823 0.107 0.000 0.984 92 V HN 0.306 nan 8.190 nan 0.000 0.478 93 D N 3.286 123.668 120.400 -0.030 0.000 2.162 93 D HA 0.044 4.683 4.640 -0.002 0.000 0.205 93 D C 0.284 176.528 176.300 -0.094 0.000 0.964 93 D CA 1.126 55.097 54.000 -0.048 0.000 0.847 93 D CB 0.573 41.345 40.800 -0.046 0.000 0.988 93 D HN 0.369 nan 8.370 nan 0.000 0.480 94 V N 1.270 121.100 119.914 -0.140 0.000 2.760 94 V HA 0.263 4.381 4.120 -0.002 0.000 0.309 94 V C -0.230 175.671 176.094 -0.321 0.000 1.077 94 V CA -0.881 61.299 62.300 -0.199 0.000 0.910 94 V CB 2.966 34.689 31.823 -0.166 0.000 1.008 94 V HN -0.248 nan 8.190 nan 0.000 0.424 95 V N 3.144 122.779 119.914 -0.465 0.000 2.407 95 V HA 0.248 4.366 4.120 -0.002 0.000 0.278 95 V C 0.305 176.130 176.094 -0.449 0.000 1.037 95 V CA -0.453 61.433 62.300 -0.690 0.000 0.900 95 V CB 1.509 32.618 31.823 -1.190 0.000 0.983 95 V HN 1.076 nan 8.190 nan 0.000 0.459 96 C N 5.813 124.918 119.300 -0.326 0.000 2.289 96 C HA 0.424 4.883 4.460 -0.002 0.000 0.340 96 C C 0.515 175.409 174.990 -0.161 0.000 1.152 96 C CA -0.675 58.235 59.018 -0.179 0.000 1.650 96 C CB -0.741 26.953 27.740 -0.077 0.000 2.203 96 C HN 0.924 nan 8.230 nan 0.000 0.511 97 E N 3.623 123.731 120.200 -0.154 0.000 1.941 97 E HA 0.230 4.579 4.350 -0.002 0.000 0.275 97 E C 0.581 177.227 176.600 0.077 0.000 1.113 97 E CA 0.102 56.459 56.400 -0.070 0.000 0.878 97 E CB 0.229 29.902 29.700 -0.045 0.000 1.070 97 E HN 0.780 nan 8.360 nan 0.000 0.399 98 S N 1.366 117.137 115.700 0.117 0.000 2.809 98 S HA 0.047 4.515 4.470 -0.002 0.000 0.248 98 S C 1.093 175.807 174.600 0.191 0.000 1.071 98 S CA 0.042 58.336 58.200 0.156 0.000 1.059 98 S CB -0.076 63.212 63.200 0.147 0.000 0.923 98 S HN 0.452 nan 8.310 nan 0.000 0.516 99 T N -1.901 112.798 114.554 0.241 0.000 2.894 99 T HA 0.391 4.740 4.350 -0.002 0.000 0.258 99 T C 1.815 176.655 174.700 0.233 0.000 1.043 99 T CA 1.195 63.464 62.100 0.281 0.000 1.141 99 T CB -0.748 68.374 68.868 0.423 0.000 0.873 99 T HN 1.418 nan 8.240 nan 0.000 0.449 100 G N 0.404 109.340 108.800 0.226 0.000 2.159 100 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.227 100 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.227 100 G C 0.630 175.613 174.900 0.138 0.000 0.986 100 G CA 0.354 45.549 45.100 0.158 0.000 0.651 100 G HN 1.639 nan 8.290 nan 0.000 0.523 101 V N -3.854 116.170 119.914 0.184 0.000 3.261 101 V HA 0.702 4.820 4.120 -0.002 0.000 0.330 101 V C 0.290 176.282 176.094 -0.171 0.000 1.461 101 V CA -0.289 62.021 62.300 0.016 0.000 1.127 101 V CB -0.573 31.226 31.823 -0.040 0.000 1.044 101 V HN 0.339 nan 8.190 nan 0.000 0.499 102 F N 0.899 120.915 119.950 0.109 0.000 2.679 102 F HA 0.572 5.098 4.527 -0.003 0.000 0.354 102 F C 0.627 176.488 175.800 0.102 0.000 1.423 102 F CA -0.331 57.735 58.000 0.110 0.000 1.141 102 F CB 1.288 40.384 39.000 0.161 0.000 1.168 102 F HN 0.027 nan 8.300 nan 0.000 0.530 103 L N 1.083 122.409 121.223 0.171 0.000 2.851 103 L HA 0.234 4.572 4.340 -0.002 0.000 0.237 103 L C 0.527 177.457 176.870 0.101 0.000 1.257 103 L CA -0.031 54.890 54.840 0.135 0.000 1.061 103 L CB -0.522 41.595 42.059 0.097 0.000 1.372 103 L HN 0.307 nan 8.230 nan 0.000 0.493 104 T N -6.188 108.433 114.554 0.112 0.000 2.901 104 T HA 0.353 4.701 4.350 -0.002 0.000 0.293 104 T C 0.767 175.530 174.700 0.105 0.000 1.084 104 T CA -0.876 61.276 62.100 0.087 0.000 1.008 104 T CB 2.246 71.149 68.868 0.059 0.000 1.170 104 T HN -0.101 nan 8.240 nan 0.000 0.509 105 K N 0.318 120.768 120.400 0.084 0.000 2.032 105 K HA -0.137 4.181 4.320 -0.002 0.000 0.209 105 K C 2.093 178.747 176.600 0.091 0.000 1.048 105 K CA 1.896 58.235 56.287 0.086 0.000 0.927 105 K CB -0.211 32.329 32.500 0.066 0.000 0.712 105 K HN 0.646 nan 8.250 nan 0.000 0.441 106 E N 0.756 121.001 120.200 0.075 0.000 2.058 106 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 106 E C 1.911 178.569 176.600 0.097 0.000 0.997 106 E CA 1.241 57.683 56.400 0.070 0.000 0.801 106 E CB -0.143 29.587 29.700 0.049 0.000 0.746 106 E HN 0.196 nan 8.360 nan 0.000 0.450 107 L N -0.227 121.071 121.223 0.124 0.000 2.023 107 L HA -0.086 4.252 4.340 -0.002 0.000 0.205 107 L C 2.393 179.444 176.870 0.302 0.000 1.073 107 L CA 1.126 56.096 54.840 0.216 0.000 0.745 107 L CB -0.518 41.646 42.059 0.176 0.000 0.900 107 L HN 0.138 nan 8.230 nan 0.000 0.435 108 A N 0.092 123.072 122.820 0.266 0.000 2.019 108 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 108 A C 2.410 180.117 177.584 0.205 0.000 1.164 108 A CA 1.727 53.929 52.037 0.276 0.000 0.644 108 A CB -0.625 18.512 19.000 0.228 0.000 0.805 108 A HN 0.532 nan 8.150 nan 0.000 0.449 109 S N 0.416 116.198 115.700 0.136 0.000 2.555 109 S HA -0.094 4.374 4.470 -0.002 0.000 0.230 109 S C 1.820 176.463 174.600 0.071 0.000 0.978 109 S CA 1.090 59.351 58.200 0.101 0.000 0.934 109 S CB -0.692 62.556 63.200 0.080 0.000 0.766 109 S HN 0.829 nan 8.310 nan 0.000 0.533 110 S N 1.829 117.544 115.700 0.026 0.000 2.399 110 S HA -0.199 4.270 4.470 -0.002 0.000 0.231 110 S C 1.715 176.298 174.600 -0.028 0.000 1.022 110 S CA 0.968 59.148 58.200 -0.032 0.000 0.983 110 S CB -0.993 62.160 63.200 -0.080 0.000 0.803 110 S HN 0.681 nan 8.310 nan 0.000 0.480 111 H N 1.851 120.975 119.070 0.090 0.000 2.387 111 H HA 0.112 4.666 4.556 -0.002 0.000 0.299 111 H C 2.133 177.530 175.328 0.115 0.000 1.090 111 H CA 1.497 57.623 56.048 0.131 0.000 1.332 111 H CB -0.366 29.345 29.762 -0.085 0.000 1.386 111 H HN 0.418 nan 8.280 nan 0.000 0.516 112 L N 0.391 121.716 121.223 0.170 0.000 2.093 112 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 112 L C 2.336 179.267 176.870 0.101 0.000 1.085 112 L CA 1.147 56.052 54.840 0.109 0.000 0.755 112 L CB -0.255 41.851 42.059 0.077 0.000 0.904 112 L HN 0.113 nan 8.230 nan 0.000 0.435 113 K N 0.210 120.664 120.400 0.089 0.000 2.217 113 K HA -0.014 4.304 4.320 -0.002 0.000 0.202 113 K C 2.056 178.698 176.600 0.069 0.000 1.051 113 K CA 0.889 57.213 56.287 0.062 0.000 0.952 113 K CB -0.269 32.254 32.500 0.038 0.000 0.736 113 K HN 0.323 nan 8.250 nan 0.000 0.453 114 G N -0.056 108.818 108.800 0.124 0.000 2.559 114 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.216 114 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.216 114 G C 0.930 175.937 174.900 0.179 0.000 1.126 114 G CA 0.708 45.886 45.100 0.130 0.000 0.778 114 G HN 0.424 nan 8.290 nan 0.000 0.543 115 G N -1.571 107.343 108.800 0.189 0.000 2.184 115 G HA2 0.160 4.119 3.960 -0.002 0.000 0.206 115 G HA3 0.160 4.119 3.960 -0.002 0.000 0.206 115 G C 0.498 175.496 174.900 0.163 0.000 0.995 115 G CA 0.197 45.387 45.100 0.151 0.000 0.651 115 G HN 1.320 nan 8.290 nan 0.000 0.511 116 A N 0.639 123.571 122.820 0.187 0.000 2.520 116 A HA 0.567 4.886 4.320 -0.002 0.000 0.245 116 A C 1.541 179.123 177.584 -0.004 0.000 1.072 116 A CA 1.030 53.067 52.037 0.000 0.000 0.761 116 A CB 0.401 19.242 19.000 -0.265 0.000 1.004 116 A HN 0.209 nan 8.150 nan 0.000 0.499 117 K N 1.535 121.923 120.400 -0.021 0.000 2.062 117 K HA 0.006 4.324 4.320 -0.002 0.000 0.205 117 K C 0.358 176.951 176.600 -0.013 0.000 1.051 117 K CA 1.370 57.654 56.287 -0.005 0.000 0.941 117 K CB -0.093 32.405 32.500 -0.004 0.000 0.719 117 K HN 0.750 nan 8.250 nan 0.000 0.440 118 K N 0.009 120.378 120.400 -0.052 0.000 2.495 118 K HA 0.502 4.821 4.320 -0.002 0.000 0.268 118 K C -1.117 175.415 176.600 -0.113 0.000 1.008 118 K CA -0.799 55.461 56.287 -0.045 0.000 0.882 118 K CB 2.785 35.272 32.500 -0.022 0.000 1.443 118 K HN -0.305 nan 8.250 nan 0.000 0.447 119 V N 1.769 121.634 119.914 -0.081 0.000 2.760 119 V HA 0.490 4.609 4.120 -0.002 0.000 0.309 119 V C -0.926 175.121 176.094 -0.078 0.000 1.077 119 V CA -0.822 61.398 62.300 -0.133 0.000 0.910 119 V CB 1.909 33.682 31.823 -0.083 0.000 1.008 119 V HN 0.598 nan 8.190 nan 0.000 0.424 120 I N 4.200 124.703 120.570 -0.111 0.000 2.382 120 I HA 0.427 4.596 4.170 -0.002 0.000 0.286 120 I C -0.052 176.051 176.117 -0.023 0.000 1.002 120 I CA -0.346 60.920 61.300 -0.056 0.000 1.135 120 I CB 1.754 39.699 38.000 -0.092 0.000 1.288 120 I HN 0.489 nan 8.210 nan 0.000 0.448 121 M N 4.733 124.357 119.600 0.041 0.000 2.217 121 M HA 0.071 4.549 4.480 -0.002 0.000 0.352 121 M C 1.011 177.382 176.300 0.118 0.000 1.376 121 M CA 0.058 55.410 55.300 0.086 0.000 1.107 121 M CB 0.772 33.438 32.600 0.110 0.000 1.723 121 M HN 0.666 nan 8.290 nan 0.000 0.461 122 S N 1.922 117.711 115.700 0.149 0.000 2.768 122 S HA 0.559 5.028 4.470 -0.002 0.000 0.246 122 S C 0.061 174.833 174.600 0.287 0.000 1.006 122 S CA -0.136 58.224 58.200 0.268 0.000 1.075 122 S CB -0.387 62.962 63.200 0.249 0.000 0.786 122 S HN 0.774 nan 8.310 nan 0.000 0.468 123 A N 0.763 123.703 122.820 0.201 0.000 2.566 123 A HA 0.736 5.054 4.320 -0.002 0.000 0.290 123 A C -3.363 174.277 177.584 0.093 0.000 1.071 123 A CA -1.543 50.556 52.037 0.103 0.000 0.658 123 A CB 0.071 19.113 19.000 0.069 0.000 1.285 123 A HN 0.266 nan 8.150 nan 0.000 0.427 124 P HA 0.317 nan 4.420 nan 0.000 0.268 124 P C -2.472 174.856 177.300 0.046 0.000 1.205 124 P CA -0.499 62.626 63.100 0.042 0.000 0.771 124 P CB -0.054 31.655 31.700 0.015 0.000 0.858 125 P HA 0.220 nan 4.420 nan 0.000 0.279 125 P C 0.015 177.335 177.300 0.033 0.000 1.252 125 P CA -0.329 62.801 63.100 0.049 0.000 0.811 125 P CB 1.263 32.993 31.700 0.050 0.000 1.035 126 K N 0.147 120.568 120.400 0.035 0.000 2.444 126 K HA 0.047 4.365 4.320 -0.002 0.000 0.193 126 K C 0.599 177.211 176.600 0.019 0.000 1.024 126 K CA 0.522 56.822 56.287 0.022 0.000 1.077 126 K CB 0.086 32.598 32.500 0.020 0.000 0.833 126 K HN 0.610 nan 8.250 nan 0.000 0.517 127 D N -0.537 119.878 120.400 0.025 0.000 2.898 127 D HA -0.021 4.617 4.640 -0.002 0.000 0.266 127 D C -0.281 176.030 176.300 0.018 0.000 1.173 127 D CA -0.566 53.446 54.000 0.021 0.000 1.078 127 D CB -0.085 40.732 40.800 0.028 0.000 1.326 127 D HN -0.125 nan 8.370 nan 0.000 0.622 128 D N -0.426 119.984 120.400 0.017 0.000 2.881 128 D HA 0.110 4.749 4.640 -0.002 0.000 0.240 128 D C -0.279 176.031 176.300 0.017 0.000 1.249 128 D CA -0.312 53.693 54.000 0.010 0.000 0.839 128 D CB -0.954 39.850 40.800 0.006 0.000 1.042 128 D HN 0.116 nan 8.370 nan 0.000 0.475 129 T N 3.072 117.643 114.554 0.028 0.000 2.870 129 T HA 0.204 4.553 4.350 -0.002 0.000 0.300 129 T C -2.222 172.493 174.700 0.024 0.000 0.989 129 T CA -0.956 61.171 62.100 0.045 0.000 1.139 129 T CB 1.026 69.933 68.868 0.065 0.000 0.920 129 T HN 0.191 nan 8.240 nan 0.000 0.537 130 P HA 0.165 nan 4.420 nan 0.000 0.263 130 P C -0.546 176.690 177.300 -0.107 0.000 1.195 130 P CA 0.087 63.159 63.100 -0.048 0.000 0.762 130 P CB 0.270 32.019 31.700 0.082 0.000 0.799 131 I N 4.194 124.603 120.570 -0.268 0.000 2.437 131 I HA 0.341 4.510 4.170 -0.002 0.000 0.298 131 I C -0.045 175.793 176.117 -0.464 0.000 0.984 131 I CA -0.711 60.469 61.300 -0.200 0.000 1.214 131 I CB 0.793 38.729 38.000 -0.107 0.000 1.365 131 I HN 0.285 nan 8.210 nan 0.000 0.469 132 Y N 3.708 124.025 120.300 0.029 0.000 2.524 132 Y HA 0.620 5.169 4.550 -0.002 0.000 0.347 132 Y C -0.542 175.349 175.900 -0.015 0.000 1.005 132 Y CA -0.884 57.221 58.100 0.010 0.000 1.025 132 Y CB 2.260 40.714 38.460 -0.009 0.000 1.275 132 Y HN 0.092 nan 8.280 nan 0.000 0.460 133 V N 4.467 124.472 119.914 0.152 0.000 2.569 133 V HA 0.300 4.418 4.120 -0.002 0.000 0.301 133 V C -0.408 175.701 176.094 0.025 0.000 1.044 133 V CA -1.083 61.251 62.300 0.057 0.000 0.874 133 V CB 1.551 33.398 31.823 0.040 0.000 1.002 133 V HN 0.695 nan 8.190 nan 0.000 0.424 134 M N 2.940 122.481 119.600 -0.099 0.000 2.249 134 M HA 0.255 4.734 4.480 -0.002 0.000 0.340 134 M C 1.520 177.735 176.300 -0.142 0.000 1.166 134 M CA 1.416 56.550 55.300 -0.276 0.000 1.115 134 M CB -0.284 32.092 32.600 -0.373 0.000 1.606 134 M HN 1.104 nan 8.290 nan 0.000 0.448 135 G N 2.262 111.000 108.800 -0.103 0.000 2.205 135 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.261 135 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.261 135 G C 0.579 175.575 174.900 0.161 0.000 0.980 135 G CA 0.552 45.705 45.100 0.087 0.000 0.632 135 G HN 0.569 nan 8.290 nan 0.000 0.533 136 I N 0.580 121.253 120.570 0.172 0.000 3.534 136 I HA 0.265 4.433 4.170 -0.002 0.000 0.251 136 I C 1.561 177.754 176.117 0.126 0.000 1.136 136 I CA 1.398 62.765 61.300 0.112 0.000 1.475 136 I CB -0.026 38.013 38.000 0.065 0.000 1.526 136 I HN 0.339 nan 8.210 nan 0.000 0.454 137 N N -0.539 118.258 118.700 0.163 0.000 2.232 137 N HA -0.013 4.726 4.740 -0.002 0.000 0.240 137 N C 1.093 176.756 175.510 0.255 0.000 1.307 137 N CA 0.111 53.264 53.050 0.172 0.000 0.859 137 N CB -0.805 37.761 38.487 0.132 0.000 1.260 137 N HN 0.506 nan 8.380 nan 0.000 0.501 138 H N -0.825 118.270 119.070 0.043 0.000 2.457 138 H HA 0.090 4.645 4.556 -0.002 0.000 0.294 138 H C 0.915 176.051 175.328 -0.320 0.000 1.064 138 H CA 1.451 57.358 56.048 -0.236 0.000 1.330 138 H CB -0.421 29.022 29.762 -0.532 0.000 1.395 138 H HN 0.305 nan 8.280 nan 0.000 0.541 139 H N 0.073 118.761 119.070 -0.637 0.000 2.524 139 H HA 0.020 4.574 4.556 -0.002 0.000 0.282 139 H C 1.415 176.717 175.328 -0.042 0.000 1.016 139 H CA 0.923 56.776 56.048 -0.326 0.000 1.270 139 H CB 0.277 29.843 29.762 -0.327 0.000 1.394 139 H HN 0.534 nan 8.280 nan 0.000 0.568 140 Q N -0.215 119.666 119.800 0.136 0.000 2.444 140 Q HA -0.024 4.314 4.340 -0.002 0.000 0.206 140 Q C -0.323 175.826 176.000 0.248 0.000 0.948 140 Q CA -0.034 55.880 55.803 0.185 0.000 0.946 140 Q CB 0.215 29.069 28.738 0.193 0.000 1.027 140 Q HN 0.497 nan 8.270 nan 0.000 0.513 141 Y N 2.623 122.942 120.300 0.031 0.000 2.425 141 Y HA 0.046 4.595 4.550 -0.002 0.000 0.331 141 Y C -0.125 175.771 175.900 -0.006 0.000 1.157 141 Y CA -0.620 57.398 58.100 -0.137 0.000 1.372 141 Y CB 0.543 38.658 38.460 -0.575 0.000 1.253 141 Y HN 0.087 nan 8.280 nan 0.000 0.536 142 D N 2.741 122.644 120.400 -0.829 0.000 2.433 142 D HA 0.090 4.728 4.640 -0.002 0.000 0.236 142 D C 0.134 175.775 176.300 -1.098 0.000 1.026 142 D CA -0.620 52.958 54.000 -0.704 0.000 0.884 142 D CB 1.819 42.441 40.800 -0.296 0.000 1.384 142 D HN 0.597 nan 8.370 nan 0.000 0.477 143 T N 0.098 114.343 114.554 -0.515 0.000 3.113 143 T HA -0.082 4.267 4.350 -0.002 0.000 0.263 143 T C 1.449 176.061 174.700 -0.146 0.000 1.143 143 T CA 1.093 63.053 62.100 -0.233 0.000 1.090 143 T CB -0.264 68.573 68.868 -0.052 0.000 0.922 143 T HN 0.415 nan 8.240 nan 0.000 0.521 144 K N 0.334 120.629 120.400 -0.177 0.000 2.211 144 K HA 0.047 4.366 4.320 -0.002 0.000 0.203 144 K C 0.652 177.218 176.600 -0.056 0.000 1.050 144 K CA 0.697 56.931 56.287 -0.089 0.000 0.945 144 K CB 0.113 32.567 32.500 -0.077 0.000 0.732 144 K HN 0.458 nan 8.250 nan 0.000 0.451 145 Q N 1.093 120.832 119.800 -0.102 0.000 2.324 145 Q HA 0.082 4.420 4.340 -0.002 0.000 0.257 145 Q C 0.496 176.583 176.000 0.145 0.000 1.080 145 Q CA -0.189 55.634 55.803 0.034 0.000 0.907 145 Q CB 0.924 29.709 28.738 0.079 0.000 1.274 145 Q HN 0.262 nan 8.270 nan 0.000 0.434 146 L N 2.309 123.598 121.223 0.110 0.000 2.416 146 L HA 0.205 4.544 4.340 -0.002 0.000 0.216 146 L C 0.443 177.374 176.870 0.101 0.000 1.098 146 L CA 0.463 55.364 54.840 0.102 0.000 0.840 146 L CB 0.243 42.340 42.059 0.063 0.000 0.981 146 L HN 0.553 nan 8.230 nan 0.000 0.462 147 I N 1.244 121.884 120.570 0.117 0.000 2.389 147 I HA 0.337 4.506 4.170 -0.002 0.000 0.288 147 I C -0.407 175.802 176.117 0.153 0.000 0.999 147 I CA -0.648 60.718 61.300 0.109 0.000 1.129 147 I CB 1.847 39.906 38.000 0.099 0.000 1.288 147 I HN -0.217 nan 8.210 nan 0.000 0.444 148 V N 1.894 121.896 119.914 0.146 0.000 3.158 148 V HA 0.748 4.867 4.120 -0.002 0.000 0.311 148 V C -0.601 175.578 176.094 0.141 0.000 1.181 148 V CA -0.651 61.773 62.300 0.206 0.000 1.054 148 V CB 1.978 33.984 31.823 0.305 0.000 1.085 148 V HN 0.637 nan 8.190 nan 0.000 0.446 149 S N -0.128 115.667 115.700 0.159 0.000 2.526 149 S HA 0.504 4.972 4.470 -0.002 0.000 0.293 149 S C 0.017 174.693 174.600 0.126 0.000 1.092 149 S CA -0.444 57.827 58.200 0.118 0.000 0.980 149 S CB 1.525 64.781 63.200 0.093 0.000 1.048 149 S HN 0.966 nan 8.310 nan 0.000 0.483 150 N N 2.570 121.341 118.700 0.118 0.000 2.314 150 N HA 0.448 5.186 4.740 -0.002 0.000 0.200 150 N C 0.478 176.121 175.510 0.222 0.000 1.135 150 N CA 0.807 53.914 53.050 0.095 0.000 0.835 150 N CB -0.044 38.395 38.487 -0.080 0.000 0.989 150 N HN 0.966 nan 8.380 nan 0.000 0.478 151 A N -0.838 122.095 122.820 0.189 0.000 6.226 151 A HA -0.179 4.139 4.320 -0.002 0.000 0.254 151 A C 0.366 178.060 177.584 0.183 0.000 2.160 151 A CA 0.588 52.716 52.037 0.152 0.000 0.705 151 A CB -2.056 17.008 19.000 0.106 0.000 1.036 151 A HN 0.697 nan 8.150 nan 0.000 0.366 152 S N -1.405 114.332 115.700 0.062 0.000 2.730 152 S HA 0.499 4.967 4.470 -0.002 0.000 0.284 152 S C 1.486 176.034 174.600 -0.086 0.000 1.153 152 S CA 0.121 58.262 58.200 -0.100 0.000 0.995 152 S CB 0.851 64.015 63.200 -0.059 0.000 1.058 152 S HN 2.346 nan 8.310 nan 0.000 0.552 153 C N -0.475 118.698 119.300 -0.213 0.000 2.425 153 C HA 0.000 4.459 4.460 -0.002 0.000 0.277 153 C C 2.501 177.509 174.990 0.029 0.000 1.280 153 C CA 1.016 60.080 59.018 0.077 0.000 1.744 153 C CB -2.272 25.611 27.740 0.238 0.000 1.989 153 C HN 0.892 nan 8.230 nan 0.000 0.491 154 T N 1.510 116.090 114.554 0.043 0.000 2.821 154 T HA -0.108 4.240 4.350 -0.002 0.000 0.267 154 T C 1.881 176.466 174.700 -0.191 0.000 1.046 154 T CA 2.294 64.312 62.100 -0.138 0.000 1.139 154 T CB -0.612 68.308 68.868 0.088 0.000 0.871 154 T HN 0.701 nan 8.240 nan 0.000 0.454 155 T N 2.514 117.023 114.554 -0.076 0.000 2.746 155 T HA -0.079 4.269 4.350 -0.002 0.000 0.267 155 T C 1.947 176.612 174.700 -0.058 0.000 1.039 155 T CA 0.839 62.908 62.100 -0.051 0.000 1.142 155 T CB -0.338 68.528 68.868 -0.004 0.000 0.866 155 T HN 0.417 nan 8.240 nan 0.000 0.444 156 N N 0.414 119.097 118.700 -0.028 0.000 2.289 156 N HA -0.094 4.644 4.740 -0.002 0.000 0.184 156 N C 2.119 177.569 175.510 -0.100 0.000 1.016 156 N CA 0.864 53.905 53.050 -0.015 0.000 0.872 156 N CB -0.270 38.272 38.487 0.092 0.000 0.973 156 N HN 0.399 nan 8.380 nan 0.000 0.433 157 C N 0.370 119.506 119.300 -0.274 0.000 2.500 157 C HA 0.075 4.533 4.460 -0.002 0.000 0.279 157 C C 2.634 177.507 174.990 -0.194 0.000 1.288 157 C CA 0.085 58.893 59.018 -0.349 0.000 1.710 157 C CB -1.022 26.160 27.740 -0.929 0.000 2.052 157 C HN 0.324 nan 8.230 nan 0.000 0.488 158 L N 2.118 123.231 121.223 -0.184 0.000 2.044 158 L HA 0.203 4.542 4.340 -0.002 0.000 0.205 158 L C 2.689 179.527 176.870 -0.053 0.000 1.075 158 L CA 2.493 57.275 54.840 -0.098 0.000 0.747 158 L CB -1.168 40.841 42.059 -0.083 0.000 0.903 158 L HN 0.359 nan 8.230 nan 0.000 0.435 159 A N 0.296 123.087 122.820 -0.047 0.000 1.892 159 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 159 A C 0.045 177.620 177.584 -0.014 0.000 1.188 159 A CA 2.149 54.173 52.037 -0.023 0.000 0.631 159 A CB -2.181 16.812 19.000 -0.013 0.000 0.822 159 A HN 0.457 nan 8.150 nan 0.000 0.447 160 P HA -0.141 nan 4.420 nan 0.000 0.215 160 P C 1.662 178.955 177.300 -0.012 0.000 1.157 160 P CA 0.915 64.012 63.100 -0.006 0.000 0.868 160 P CB -0.124 31.576 31.700 0.001 0.000 0.788 161 L N -0.270 120.945 121.223 -0.013 0.000 2.056 161 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 161 L C 2.260 179.115 176.870 -0.025 0.000 1.078 161 L CA 1.991 56.819 54.840 -0.021 0.000 0.749 161 L CB -1.634 40.431 42.059 0.010 0.000 0.901 161 L HN -0.118 nan 8.230 nan 0.000 0.433 162 A N -0.614 122.198 122.820 -0.015 0.000 1.933 162 A HA -0.253 4.065 4.320 -0.002 0.000 0.218 162 A C 2.441 180.023 177.584 -0.004 0.000 1.175 162 A CA 1.896 53.930 52.037 -0.006 0.000 0.628 162 A CB -0.599 18.398 19.000 -0.004 0.000 0.814 162 A HN 0.509 nan 8.150 nan 0.000 0.444 163 K N -0.216 120.180 120.400 -0.008 0.000 1.991 163 K HA -0.128 4.191 4.320 -0.002 0.000 0.212 163 K C 1.851 178.441 176.600 -0.017 0.000 1.049 163 K CA 1.905 58.187 56.287 -0.008 0.000 0.932 163 K CB -0.372 32.126 32.500 -0.004 0.000 0.717 163 K HN 0.205 nan 8.250 nan 0.000 0.441 164 V N 1.885 121.783 119.914 -0.027 0.000 2.295 164 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 164 V C 2.428 178.513 176.094 -0.015 0.000 1.049 164 V CA 1.479 63.754 62.300 -0.042 0.000 1.024 164 V CB -0.396 31.388 31.823 -0.065 0.000 0.648 164 V HN 0.362 nan 8.190 nan 0.000 0.447 165 I N 0.667 121.250 120.570 0.021 0.000 2.252 165 I HA -0.183 3.985 4.170 -0.002 0.000 0.245 165 I C 2.347 178.553 176.117 0.148 0.000 1.102 165 I CA 1.814 63.194 61.300 0.135 0.000 1.385 165 I CB -1.625 36.391 38.000 0.026 0.000 1.064 165 I HN 0.418 nan 8.210 nan 0.000 0.414 166 N N 1.306 120.039 118.700 0.056 0.000 2.142 166 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 166 N C 1.389 176.898 175.510 -0.002 0.000 1.023 166 N CA 1.434 54.508 53.050 0.040 0.000 0.852 166 N CB -0.078 38.422 38.487 0.022 0.000 0.998 166 N HN 0.171 nan 8.380 nan 0.000 0.424 167 D N -0.541 119.837 120.400 -0.036 0.000 2.149 167 D HA -0.102 4.536 4.640 -0.002 0.000 0.198 167 D C 1.857 178.066 176.300 -0.151 0.000 0.990 167 D CA 0.866 54.820 54.000 -0.077 0.000 0.839 167 D CB 0.016 40.769 40.800 -0.078 0.000 0.948 167 D HN 0.258 nan 8.370 nan 0.000 0.460 168 R N -1.345 119.000 120.500 -0.258 0.000 2.167 168 R HA 0.083 4.422 4.340 -0.002 0.000 0.201 168 R C 1.153 177.075 176.300 -0.629 0.000 1.024 168 R CA 0.377 56.148 56.100 -0.548 0.000 1.053 168 R CB 0.259 30.012 30.300 -0.913 0.000 0.987 168 R HN 0.176 nan 8.270 nan 0.000 0.493 169 F N -0.605 119.310 119.950 -0.059 0.000 2.680 169 F HA 0.382 4.908 4.527 -0.002 0.000 0.290 169 F C 0.734 176.526 175.800 -0.014 0.000 1.114 169 F CA 0.427 58.402 58.000 -0.042 0.000 1.333 169 F CB 0.554 39.508 39.000 -0.076 0.000 1.091 169 F HN 0.084 nan 8.300 nan 0.000 0.606 170 G N 2.428 111.311 108.800 0.138 0.000 3.450 170 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.668 170 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.668 170 G C -0.594 174.371 174.900 0.109 0.000 0.941 170 G CA -0.803 44.352 45.100 0.092 0.000 0.766 170 G HN 0.221 nan 8.290 nan 0.000 0.451 171 I N 2.968 123.588 120.570 0.083 0.000 2.337 171 I HA 0.133 4.302 4.170 -0.002 0.000 0.291 171 I C 1.796 177.958 176.117 0.075 0.000 1.046 171 I CA -0.777 60.572 61.300 0.082 0.000 1.324 171 I CB 1.203 39.240 38.000 0.062 0.000 1.409 171 I HN 0.320 nan 8.210 nan 0.000 0.494 172 V N 5.696 125.663 119.914 0.089 0.000 2.302 172 V HA -0.075 4.044 4.120 -0.002 0.000 0.243 172 V C 0.733 176.869 176.094 0.071 0.000 1.036 172 V CA 1.371 63.717 62.300 0.076 0.000 1.020 172 V CB -0.544 31.329 31.823 0.084 0.000 0.657 172 V HN 0.908 nan 8.190 nan 0.000 0.453 173 E N -0.961 119.293 120.200 0.091 0.000 2.412 173 E HA 0.633 4.981 4.350 -0.002 0.000 0.279 173 E C -0.650 176.010 176.600 0.101 0.000 0.984 173 E CA -0.665 55.785 56.400 0.084 0.000 0.788 173 E CB 2.318 32.068 29.700 0.083 0.000 1.277 173 E HN 0.181 nan 8.360 nan 0.000 0.455 174 G N 1.224 110.071 108.800 0.078 0.000 2.746 174 G HA2 0.555 4.513 3.960 -0.002 0.000 0.297 174 G HA3 0.555 4.513 3.960 -0.002 0.000 0.297 174 G C -1.525 173.407 174.900 0.053 0.000 1.426 174 G CA -0.745 44.396 45.100 0.068 0.000 0.989 174 G HN 0.350 nan 8.290 nan 0.000 0.520 175 L N 2.233 123.487 121.223 0.051 0.000 2.386 175 L HA 0.686 5.024 4.340 -0.002 0.000 0.271 175 L C -0.192 176.694 176.870 0.028 0.000 0.993 175 L CA -0.824 54.041 54.840 0.041 0.000 0.819 175 L CB 2.501 44.595 42.059 0.057 0.000 1.294 175 L HN 0.461 nan 8.230 nan 0.000 0.414 176 M N 2.239 121.853 119.600 0.024 0.000 2.393 176 M HA 0.528 5.007 4.480 -0.002 0.000 0.316 176 M C -1.394 174.929 176.300 0.038 0.000 1.087 176 M CA -0.106 55.207 55.300 0.021 0.000 0.937 176 M CB 2.196 34.802 32.600 0.010 0.000 1.668 176 M HN 0.532 nan 8.290 nan 0.000 0.438 177 T N 2.296 116.885 114.554 0.058 0.000 2.856 177 T HA 0.445 4.793 4.350 -0.002 0.000 0.283 177 T C -0.685 174.077 174.700 0.104 0.000 1.008 177 T CA -0.377 61.790 62.100 0.111 0.000 0.997 177 T CB 1.628 70.615 68.868 0.198 0.000 0.992 177 T HN 0.695 nan 8.240 nan 0.000 0.454 178 T N 2.244 116.880 114.554 0.136 0.000 2.792 178 T HA 0.492 4.840 4.350 -0.002 0.000 0.280 178 T C -0.613 174.219 174.700 0.220 0.000 0.990 178 T CA -0.542 61.659 62.100 0.169 0.000 0.960 178 T CB 0.463 69.472 68.868 0.236 0.000 0.939 178 T HN 0.333 nan 8.240 nan 0.000 0.439 179 V N 7.404 127.414 119.914 0.160 0.000 2.353 179 V HA 0.333 4.452 4.120 -0.002 0.000 0.264 179 V C 0.300 176.469 176.094 0.125 0.000 1.049 179 V CA -0.685 61.713 62.300 0.163 0.000 0.896 179 V CB 0.162 32.028 31.823 0.072 0.000 1.025 179 V HN 0.794 nan 8.190 nan 0.000 0.475 180 H N 3.645 122.762 119.070 0.079 0.000 2.469 180 H HA 0.689 5.244 4.556 -0.003 0.000 0.342 180 H C 0.093 175.437 175.328 0.027 0.000 1.115 180 H CA -0.209 55.858 56.048 0.032 0.000 1.204 180 H CB 2.118 31.910 29.762 0.050 0.000 1.492 180 H HN 0.701 nan 8.280 nan 0.000 0.499 181 A N 3.399 126.188 122.820 -0.050 0.000 2.406 181 A HA 0.197 4.516 4.320 -0.002 0.000 0.243 181 A C 0.372 178.101 177.584 0.242 0.000 1.082 181 A CA -0.192 51.883 52.037 0.064 0.000 0.786 181 A CB 0.082 19.050 19.000 -0.054 0.000 1.029 181 A HN 0.737 nan 8.150 nan 0.000 0.495 182 S N 0.074 115.858 115.700 0.139 0.000 2.560 182 S HA 0.439 4.908 4.470 -0.002 0.000 0.284 182 S C 0.665 175.339 174.600 0.123 0.000 1.327 182 S CA 0.465 58.737 58.200 0.120 0.000 1.055 182 S CB 0.218 63.465 63.200 0.078 0.000 0.868 182 S HN 1.048 nan 8.310 nan 0.000 0.506 183 T N -1.042 113.567 114.554 0.092 0.000 2.887 183 T HA 0.697 5.045 4.350 -0.002 0.000 0.292 183 T C 1.035 175.768 174.700 0.055 0.000 1.087 183 T CA -0.433 61.714 62.100 0.077 0.000 1.009 183 T CB 1.374 70.273 68.868 0.051 0.000 1.203 183 T HN 0.419 nan 8.240 nan 0.000 0.518 184 A N 1.482 124.335 122.820 0.055 0.000 2.024 184 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 184 A C 2.080 179.687 177.584 0.038 0.000 1.164 184 A CA 1.727 53.793 52.037 0.050 0.000 0.643 184 A CB -1.095 17.939 19.000 0.056 0.000 0.806 184 A HN 0.924 nan 8.150 nan 0.000 0.451 185 N N 0.178 118.896 118.700 0.030 0.000 2.512 185 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 185 N C 0.559 176.084 175.510 0.024 0.000 1.073 185 N CA 0.370 53.434 53.050 0.022 0.000 0.911 185 N CB -0.365 38.129 38.487 0.012 0.000 0.964 185 N HN 0.663 nan 8.380 nan 0.000 0.447 186 Q N 0.150 119.967 119.800 0.028 0.000 2.318 186 Q HA 0.477 4.816 4.340 -0.002 0.000 0.222 186 Q C -0.402 175.616 176.000 0.031 0.000 1.003 186 Q CA -0.435 55.387 55.803 0.032 0.000 0.936 186 Q CB 1.593 30.353 28.738 0.037 0.000 1.204 186 Q HN 0.168 nan 8.270 nan 0.000 0.524 187 L N 0.483 121.723 121.223 0.030 0.000 2.342 187 L HA 0.274 4.613 4.340 -0.002 0.000 0.271 187 L C 0.941 177.826 176.870 0.025 0.000 1.008 187 L CA -0.540 54.315 54.840 0.024 0.000 0.818 187 L CB 1.720 43.790 42.059 0.018 0.000 1.296 187 L HN 0.502 nan 8.230 nan 0.000 0.427 188 V N 2.128 122.056 119.914 0.023 0.000 2.453 188 V HA -0.090 4.028 4.120 -0.002 0.000 0.247 188 V C 0.572 176.677 176.094 0.018 0.000 1.048 188 V CA 1.175 63.489 62.300 0.022 0.000 1.049 188 V CB 0.241 32.077 31.823 0.022 0.000 0.672 188 V HN 0.625 nan 8.190 nan 0.000 0.457 189 V N -3.172 116.750 119.914 0.013 0.000 3.074 189 V HA 0.593 4.712 4.120 -0.002 0.000 0.314 189 V C -0.873 175.225 176.094 0.006 0.000 1.117 189 V CA -1.287 61.018 62.300 0.009 0.000 1.014 189 V CB 1.708 33.533 31.823 0.005 0.000 1.057 189 V HN 0.099 nan 8.190 nan 0.000 0.438 190 D N 1.892 122.294 120.400 0.003 0.000 2.531 190 D HA 0.508 5.147 4.640 -0.002 0.000 0.239 190 D C 0.389 176.680 176.300 -0.015 0.000 1.144 190 D CA 1.881 55.879 54.000 -0.003 0.000 0.869 190 D CB 0.814 41.609 40.800 -0.007 0.000 1.160 190 D HN 1.222 nan 8.370 nan 0.000 0.484 191 G N 1.820 110.609 108.800 -0.018 0.000 2.600 191 G HA2 0.516 4.475 3.960 -0.002 0.000 0.293 191 G HA3 0.516 4.475 3.960 -0.002 0.000 0.293 191 G C -3.055 171.820 174.900 -0.041 0.000 1.408 191 G CA -1.012 44.069 45.100 -0.031 0.000 0.782 191 G HN 0.241 nan 8.290 nan 0.000 0.482 192 P HA 0.283 nan 4.420 nan 0.000 0.282 192 P C 0.305 177.601 177.300 -0.007 0.000 1.274 192 P CA -0.087 62.978 63.100 -0.058 0.000 0.770 192 P CB 1.255 32.914 31.700 -0.069 0.000 0.867 193 S N 3.277 118.996 115.700 0.032 0.000 2.576 193 S HA 0.206 4.675 4.470 -0.002 0.000 0.276 193 S C 0.236 174.869 174.600 0.054 0.000 1.339 193 S CA -0.720 57.516 58.200 0.059 0.000 1.039 193 S CB 0.492 63.756 63.200 0.106 0.000 0.902 193 S HN 0.284 nan 8.310 nan 0.000 0.516 194 K N 1.018 121.441 120.400 0.038 0.000 2.382 194 K HA 0.422 4.741 4.320 -0.002 0.000 0.275 194 K C 1.348 177.971 176.600 0.038 0.000 1.009 194 K CA 0.459 56.762 56.287 0.026 0.000 0.970 194 K CB 0.019 32.526 32.500 0.012 0.000 0.934 194 K HN 1.028 nan 8.250 nan 0.000 0.479 195 G N 1.634 110.453 108.800 0.032 0.000 2.189 195 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.267 195 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.267 195 G C 0.836 175.778 174.900 0.070 0.000 0.975 195 G CA 0.620 45.743 45.100 0.039 0.000 0.644 195 G HN 1.213 nan 8.290 nan 0.000 0.537 196 G N -0.964 107.895 108.800 0.099 0.000 2.166 196 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.260 196 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.260 196 G C 0.295 175.357 174.900 0.269 0.000 0.986 196 G CA 1.323 46.537 45.100 0.191 0.000 0.683 196 G HN 0.927 nan 8.290 nan 0.000 0.527 197 K N 0.489 120.982 120.400 0.154 0.000 2.156 197 K HA 0.418 4.736 4.320 -0.002 0.000 0.271 197 K C 0.196 176.851 176.600 0.092 0.000 0.995 197 K CA -0.259 56.077 56.287 0.081 0.000 0.890 197 K CB 1.099 33.617 32.500 0.030 0.000 1.073 197 K HN 0.186 nan 8.250 nan 0.000 0.454 198 D N 2.618 123.019 120.400 0.003 0.000 3.187 198 D HA -0.145 4.494 4.640 -0.002 0.000 0.244 198 D C 0.273 176.669 176.300 0.160 0.000 1.114 198 D CA 0.243 54.246 54.000 0.006 0.000 0.920 198 D CB -0.481 40.318 40.800 -0.000 0.000 0.970 198 D HN 0.545 nan 8.370 nan 0.000 0.418 199 W N 1.695 122.988 121.300 -0.012 0.000 2.325 199 W HA -0.118 4.541 4.660 -0.002 0.000 0.299 199 W C 2.423 178.939 176.519 -0.005 0.000 1.215 199 W CA 1.187 58.528 57.345 -0.007 0.000 1.244 199 W CB -0.936 28.521 29.460 -0.005 0.000 1.140 199 W HN 0.411 nan 8.180 nan 0.000 0.523 200 R N 0.061 120.690 120.500 0.215 0.000 2.127 200 R HA -0.091 4.247 4.340 -0.002 0.000 0.238 200 R C 2.370 178.724 176.300 0.090 0.000 1.134 200 R CA 1.692 57.868 56.100 0.126 0.000 0.975 200 R CB -0.795 29.548 30.300 0.072 0.000 0.865 200 R HN 0.069 nan 8.270 nan 0.000 0.447 201 A N 0.165 123.032 122.820 0.078 0.000 2.121 201 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 201 A C 2.065 179.682 177.584 0.055 0.000 1.154 201 A CA 1.451 53.520 52.037 0.053 0.000 0.679 201 A CB -0.472 18.549 19.000 0.035 0.000 0.795 201 A HN 0.457 nan 8.150 nan 0.000 0.458 202 G N -1.076 107.766 108.800 0.070 0.000 2.985 202 G HA2 0.104 4.062 3.960 -0.002 0.000 0.209 202 G HA3 0.104 4.062 3.960 -0.002 0.000 0.209 202 G C 0.732 175.654 174.900 0.036 0.000 1.165 202 G CA -0.440 44.688 45.100 0.046 0.000 0.776 202 G HN 0.239 nan 8.290 nan 0.000 0.541 203 R N 0.098 120.627 120.500 0.049 0.000 2.539 203 R HA 0.127 4.466 4.340 -0.002 0.000 0.275 203 R C 0.289 176.612 176.300 0.037 0.000 1.077 203 R CA -0.854 55.271 56.100 0.042 0.000 1.097 203 R CB 0.436 30.769 30.300 0.056 0.000 1.018 203 R HN 0.094 nan 8.270 nan 0.000 0.483 204 C N 2.525 121.843 119.300 0.030 0.000 2.271 204 C HA -0.011 4.448 4.460 -0.002 0.000 0.397 204 C C 1.893 176.904 174.990 0.035 0.000 1.533 204 C CA 0.272 59.306 59.018 0.028 0.000 1.433 204 C CB -1.241 26.513 27.740 0.022 0.000 2.511 204 C HN 0.802 nan 8.230 nan 0.000 0.610 205 A N 4.905 127.747 122.820 0.035 0.000 2.066 205 A HA 0.064 4.382 4.320 -0.002 0.000 0.218 205 A C 1.779 179.387 177.584 0.040 0.000 1.157 205 A CA 1.029 53.091 52.037 0.042 0.000 0.670 205 A CB -0.239 18.786 19.000 0.042 0.000 0.804 205 A HN 0.835 nan 8.150 nan 0.000 0.453 206 L N -0.063 121.179 121.223 0.032 0.000 2.209 206 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 206 L C 2.342 179.228 176.870 0.027 0.000 1.094 206 L CA 2.083 56.940 54.840 0.028 0.000 0.790 206 L CB -0.175 41.897 42.059 0.022 0.000 0.932 206 L HN 0.484 nan 8.230 nan 0.000 0.447 207 S N -2.847 112.869 115.700 0.028 0.000 2.559 207 S HA 0.281 4.750 4.470 -0.002 0.000 0.226 207 S C 0.516 175.134 174.600 0.030 0.000 1.000 207 S CA -0.570 57.645 58.200 0.025 0.000 0.948 207 S CB -0.030 63.182 63.200 0.020 0.000 0.870 207 S HN 0.201 nan 8.310 nan 0.000 0.497 208 N N 1.347 120.071 118.700 0.040 0.000 2.272 208 N HA 0.504 5.243 4.740 -0.002 0.000 0.305 208 N C -1.325 174.223 175.510 0.064 0.000 1.103 208 N CA -0.485 52.595 53.050 0.050 0.000 0.791 208 N CB 1.882 40.402 38.487 0.055 0.000 1.356 208 N HN 0.213 nan 8.380 nan 0.000 0.486 209 I N 2.349 122.961 120.570 0.070 0.000 2.352 209 I HA 0.326 4.495 4.170 -0.002 0.000 0.290 209 I C 0.039 176.247 176.117 0.152 0.000 1.036 209 I CA -0.182 61.182 61.300 0.107 0.000 1.336 209 I CB 0.558 38.599 38.000 0.069 0.000 1.407 209 I HN 0.249 nan 8.210 nan 0.000 0.497 210 I N 8.607 129.283 120.570 0.178 0.000 2.420 210 I HA 0.320 4.488 4.170 -0.002 0.000 0.282 210 I C -2.377 173.816 176.117 0.127 0.000 1.019 210 I CA -2.073 59.310 61.300 0.138 0.000 1.130 210 I CB 1.560 39.613 38.000 0.088 0.000 1.262 210 I HN 0.237 nan 8.210 nan 0.000 0.454 211 P HA 0.181 nan 4.420 nan 0.000 0.268 211 P C -0.823 176.383 177.300 -0.158 0.000 1.205 211 P CA -0.043 62.961 63.100 -0.160 0.000 0.771 211 P CB 0.837 32.473 31.700 -0.106 0.000 0.858 212 A N 2.191 124.860 122.820 -0.252 0.000 2.486 212 A HA 0.587 4.905 4.320 -0.002 0.000 0.300 212 A C -0.256 177.217 177.584 -0.184 0.000 1.048 212 A CA -0.461 51.476 52.037 -0.167 0.000 0.696 212 A CB 1.040 19.965 19.000 -0.127 0.000 1.278 212 A HN 0.361 nan 8.150 nan 0.000 0.405 213 S N 0.305 115.925 115.700 -0.135 0.000 2.579 213 S HA 0.579 5.048 4.470 -0.002 0.000 0.275 213 S C 0.248 174.787 174.600 -0.102 0.000 1.345 213 S CA 0.263 58.394 58.200 -0.116 0.000 1.031 213 S CB 0.896 64.040 63.200 -0.093 0.000 0.892 213 S HN 1.018 nan 8.310 nan 0.000 0.529 214 T N 0.246 114.750 114.554 -0.084 0.000 3.032 214 T HA 0.521 4.870 4.350 -0.002 0.000 0.312 214 T C 0.762 175.433 174.700 -0.048 0.000 1.078 214 T CA -0.299 61.763 62.100 -0.064 0.000 1.028 214 T CB 0.990 69.827 68.868 -0.053 0.000 1.091 214 T HN 0.587 nan 8.240 nan 0.000 0.457 215 G N 1.802 110.578 108.800 -0.040 0.000 2.880 215 G HA2 0.323 4.281 3.960 -0.002 0.000 0.209 215 G HA3 0.323 4.281 3.960 -0.002 0.000 0.209 215 G C 1.580 176.465 174.900 -0.024 0.000 1.157 215 G CA 0.621 45.703 45.100 -0.030 0.000 0.779 215 G HN 0.971 nan 8.290 nan 0.000 0.539 216 A N 1.001 123.807 122.820 -0.024 0.000 2.024 216 A HA 0.240 4.558 4.320 -0.002 0.000 0.220 216 A C 2.635 180.207 177.584 -0.021 0.000 1.164 216 A CA 2.101 54.126 52.037 -0.020 0.000 0.643 216 A CB -0.351 18.640 19.000 -0.015 0.000 0.806 216 A HN 0.601 nan 8.150 nan 0.000 0.451 217 A N -0.646 122.163 122.820 -0.019 0.000 1.935 217 A HA -0.001 4.318 4.320 -0.002 0.000 0.214 217 A C 2.103 179.680 177.584 -0.013 0.000 1.178 217 A CA 1.461 53.489 52.037 -0.015 0.000 0.640 217 A CB -0.300 18.693 19.000 -0.011 0.000 0.825 217 A HN 0.426 nan 8.150 nan 0.000 0.447 218 K N 0.103 120.494 120.400 -0.014 0.000 2.217 218 K HA 0.005 4.323 4.320 -0.002 0.000 0.202 218 K C 1.930 178.521 176.600 -0.015 0.000 1.051 218 K CA 1.019 57.298 56.287 -0.013 0.000 0.952 218 K CB -0.224 32.267 32.500 -0.015 0.000 0.736 218 K HN 0.350 nan 8.250 nan 0.000 0.453 219 A N 0.756 123.566 122.820 -0.017 0.000 2.067 219 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 219 A C 2.037 179.609 177.584 -0.019 0.000 1.158 219 A CA 0.943 52.969 52.037 -0.018 0.000 0.661 219 A CB -0.295 18.696 19.000 -0.015 0.000 0.801 219 A HN 0.144 nan 8.150 nan 0.000 0.452 220 V N -0.112 119.792 119.914 -0.017 0.000 2.720 220 V HA -0.172 3.946 4.120 -0.002 0.000 0.256 220 V C 2.628 178.713 176.094 -0.014 0.000 1.082 220 V CA 1.643 63.934 62.300 -0.016 0.000 1.101 220 V CB -1.205 30.610 31.823 -0.014 0.000 0.693 220 V HN 0.611 nan 8.190 nan 0.000 0.479 221 G N -0.349 108.443 108.800 -0.014 0.000 2.443 221 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.219 221 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.219 221 G C 1.669 176.556 174.900 -0.021 0.000 1.131 221 G CA 0.419 45.511 45.100 -0.014 0.000 0.775 221 G HN 0.475 nan 8.290 nan 0.000 0.547 222 K N 0.107 120.488 120.400 -0.031 0.000 2.044 222 K HA 0.008 4.327 4.320 -0.002 0.000 0.204 222 K C 2.691 179.253 176.600 -0.063 0.000 1.049 222 K CA 1.320 57.578 56.287 -0.048 0.000 0.945 222 K CB -0.212 32.255 32.500 -0.056 0.000 0.724 222 K HN 0.323 nan 8.250 nan 0.000 0.440 223 V N -0.741 119.139 119.914 -0.056 0.000 2.809 223 V HA 0.039 4.158 4.120 -0.002 0.000 0.256 223 V C 0.852 176.934 176.094 -0.020 0.000 1.080 223 V CA 0.957 63.227 62.300 -0.050 0.000 1.102 223 V CB -0.390 31.416 31.823 -0.028 0.000 0.705 223 V HN 0.078 nan 8.190 nan 0.000 0.475 224 L N 0.846 122.060 121.223 -0.016 0.000 2.433 224 L HA 0.434 4.773 4.340 -0.002 0.000 0.256 224 L C -1.945 174.920 176.870 -0.009 0.000 1.063 224 L CA -1.522 53.315 54.840 -0.006 0.000 0.922 224 L CB 1.860 43.919 42.059 -0.001 0.000 1.238 224 L HN 0.019 nan 8.230 nan 0.000 0.466 225 P HA -0.186 nan 4.420 nan 0.000 0.220 225 P C 0.830 178.128 177.300 -0.004 0.000 1.144 225 P CA 1.169 64.263 63.100 -0.009 0.000 0.800 225 P CB 0.353 32.047 31.700 -0.009 0.000 0.772 226 E N -0.542 119.657 120.200 -0.002 0.000 2.150 226 E HA -0.085 4.263 4.350 -0.002 0.000 0.193 226 E C 1.436 178.039 176.600 0.005 0.000 0.985 226 E CA 0.843 57.244 56.400 0.002 0.000 0.814 226 E CB -0.872 28.829 29.700 0.002 0.000 0.752 226 E HN 0.290 nan 8.360 nan 0.000 0.466 227 L N 0.811 122.036 121.223 0.004 0.000 2.653 227 L HA 0.179 4.518 4.340 -0.002 0.000 0.231 227 L C 0.300 177.173 176.870 0.005 0.000 1.153 227 L CA -0.548 54.296 54.840 0.008 0.000 0.933 227 L CB -0.278 41.786 42.059 0.008 0.000 1.175 227 L HN 0.021 nan 8.230 nan 0.000 0.473 228 N N 0.934 119.635 118.700 0.001 0.000 2.447 228 N HA 0.193 4.932 4.740 -0.002 0.000 0.263 228 N C 1.205 176.717 175.510 0.003 0.000 1.226 228 N CA 1.375 54.424 53.050 -0.001 0.000 0.906 228 N CB 0.722 39.206 38.487 -0.004 0.000 1.060 228 N HN 0.290 nan 8.380 nan 0.000 0.468 229 G N 2.575 111.376 108.800 0.002 0.000 2.184 229 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.264 229 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.264 229 G C 0.795 175.701 174.900 0.011 0.000 0.975 229 G CA 0.677 45.780 45.100 0.005 0.000 0.642 229 G HN 0.643 nan 8.290 nan 0.000 0.536 230 K N -0.904 119.505 120.400 0.014 0.000 2.367 230 K HA 0.445 4.763 4.320 -0.002 0.000 0.195 230 K C 0.629 177.244 176.600 0.025 0.000 1.060 230 K CA 0.175 56.476 56.287 0.023 0.000 1.022 230 K CB 0.678 33.194 32.500 0.026 0.000 0.894 230 K HN 0.354 nan 8.250 nan 0.000 0.540 231 L N 0.711 121.944 121.223 0.017 0.000 2.385 231 L HA 0.397 4.736 4.340 -0.002 0.000 0.273 231 L C -0.358 176.516 176.870 0.007 0.000 0.990 231 L CA -0.544 54.305 54.840 0.015 0.000 0.821 231 L CB 2.190 44.254 42.059 0.009 0.000 1.279 231 L HN -0.128 nan 8.230 nan 0.000 0.412 232 T N 1.149 115.708 114.554 0.009 0.000 2.754 232 T HA 0.913 5.262 4.350 -0.002 0.000 0.296 232 T C -0.863 173.838 174.700 0.001 0.000 1.205 232 T CA -0.072 62.028 62.100 -0.000 0.000 1.009 232 T CB 2.247 71.113 68.868 -0.004 0.000 1.368 232 T HN 0.872 nan 8.240 nan 0.000 0.509 233 G N -0.165 108.629 108.800 -0.010 0.000 2.451 233 G HA2 0.569 4.528 3.960 -0.002 0.000 0.292 233 G HA3 0.569 4.528 3.960 -0.002 0.000 0.292 233 G C -1.180 173.696 174.900 -0.040 0.000 1.427 233 G CA 0.107 45.200 45.100 -0.012 0.000 0.792 233 G HN 1.430 nan 8.290 nan 0.000 0.498 234 V N -2.992 116.887 119.914 -0.059 0.000 3.164 234 V HA 1.052 5.171 4.120 -0.002 0.000 0.313 234 V C 0.143 176.137 176.094 -0.166 0.000 1.188 234 V CA -0.412 61.800 62.300 -0.147 0.000 1.058 234 V CB 1.314 32.999 31.823 -0.230 0.000 1.110 234 V HN 2.466 nan 8.190 nan 0.000 0.453 235 A N 0.124 122.761 122.820 -0.304 0.000 2.515 235 A HA 0.938 5.256 4.320 -0.002 0.000 0.296 235 A C -1.599 175.686 177.584 -0.499 0.000 1.094 235 A CA -0.516 51.388 52.037 -0.222 0.000 0.718 235 A CB 1.662 20.611 19.000 -0.085 0.000 1.307 235 A HN 0.912 nan 8.150 nan 0.000 0.408 236 F N 0.984 120.963 119.950 0.048 0.000 2.499 236 F HA 0.495 5.020 4.527 -0.003 0.000 0.333 236 F C 0.637 176.478 175.800 0.067 0.000 1.138 236 F CA -0.327 57.699 58.000 0.043 0.000 0.945 236 F CB 2.055 41.075 39.000 0.034 0.000 1.181 236 F HN 0.530 nan 8.300 nan 0.000 0.435 237 R N 2.485 123.100 120.500 0.192 0.000 2.441 237 R HA 0.744 5.082 4.340 -0.002 0.000 0.284 237 R C -0.762 175.630 176.300 0.154 0.000 1.070 237 R CA -0.776 55.419 56.100 0.159 0.000 1.047 237 R CB 1.481 31.837 30.300 0.093 0.000 1.016 237 R HN 0.521 nan 8.270 nan 0.000 0.477 238 V N -0.568 119.426 119.914 0.134 0.000 3.114 238 V HA 0.476 4.595 4.120 -0.002 0.000 0.308 238 V C -2.667 173.474 176.094 0.079 0.000 1.168 238 V CA -2.875 59.485 62.300 0.099 0.000 1.015 238 V CB 2.180 34.056 31.823 0.090 0.000 1.050 238 V HN 0.582 nan 8.190 nan 0.000 0.433 239 P HA 0.414 nan 4.420 nan 0.000 0.249 239 P C -0.820 176.504 177.300 0.039 0.000 1.737 239 P CA 0.323 63.451 63.100 0.047 0.000 1.128 239 P CB -0.457 31.265 31.700 0.037 0.000 1.942 240 I N 0.917 121.513 120.570 0.044 0.000 2.582 240 I HA 0.263 4.431 4.170 -0.002 0.000 0.292 240 I C 1.560 177.692 176.117 0.024 0.000 1.066 240 I CA -0.563 60.755 61.300 0.030 0.000 1.053 240 I CB 1.955 39.978 38.000 0.037 0.000 1.241 240 I HN 0.186 nan 8.210 nan 0.000 0.421 241 G N 3.742 112.545 108.800 0.004 0.000 2.414 241 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.215 241 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.215 241 G C 0.653 175.551 174.900 -0.002 0.000 1.188 241 G CA 0.994 46.092 45.100 -0.003 0.000 0.783 241 G HN 0.543 nan 8.290 nan 0.000 0.537 242 T N -2.381 112.161 114.554 -0.020 0.000 2.762 242 T HA 0.461 4.810 4.350 -0.002 0.000 0.301 242 T C -1.597 173.087 174.700 -0.027 0.000 1.299 242 T CA 0.352 62.444 62.100 -0.014 0.000 1.005 242 T CB 1.350 70.228 68.868 0.015 0.000 1.377 242 T HN 0.946 nan 8.240 nan 0.000 0.504 243 V N 1.376 121.257 119.914 -0.055 0.000 3.345 243 V HA -0.013 4.106 4.120 -0.002 0.000 0.481 243 V C -0.211 175.783 176.094 -0.167 0.000 0.682 243 V CA 0.034 62.297 62.300 -0.062 0.000 2.024 243 V CB -1.538 30.328 31.823 0.073 0.000 2.475 243 V HN 1.055 nan 8.190 nan 0.000 0.501 244 S N 2.252 117.693 115.700 -0.431 0.000 2.667 244 S HA 0.918 5.387 4.470 -0.002 0.000 0.292 244 S C -0.543 173.881 174.600 -0.293 0.000 1.126 244 S CA -0.260 57.618 58.200 -0.537 0.000 0.881 244 S CB 2.561 65.055 63.200 -1.176 0.000 1.132 244 S HN 1.724 nan 8.310 nan 0.000 0.492 245 V N 1.548 121.370 119.914 -0.153 0.000 2.686 245 V HA 0.658 4.777 4.120 -0.002 0.000 0.306 245 V C -1.241 174.839 176.094 -0.024 0.000 1.065 245 V CA -0.459 61.691 62.300 -0.250 0.000 0.894 245 V CB 1.770 33.052 31.823 -0.901 0.000 1.004 245 V HN 0.673 nan 8.190 nan 0.000 0.424 246 V N 5.241 125.152 119.914 -0.004 0.000 2.481 246 V HA 0.502 4.620 4.120 -0.002 0.000 0.286 246 V C -0.488 175.547 176.094 -0.098 0.000 1.042 246 V CA -0.202 62.090 62.300 -0.014 0.000 0.928 246 V CB 1.821 33.619 31.823 -0.042 0.000 0.986 246 V HN 1.018 nan 8.190 nan 0.000 0.462 247 D N 4.280 124.649 120.400 -0.051 0.000 2.440 247 D HA 0.358 4.996 4.640 -0.002 0.000 0.252 247 D C -1.058 175.232 176.300 -0.017 0.000 1.180 247 D CA -0.397 53.570 54.000 -0.055 0.000 0.894 247 D CB 1.357 42.123 40.800 -0.055 0.000 1.111 247 D HN 0.335 nan 8.370 nan 0.000 0.544 248 L N 4.800 126.018 121.223 -0.009 0.000 2.265 248 L HA 0.553 4.891 4.340 -0.002 0.000 0.289 248 L C -1.391 175.468 176.870 -0.019 0.000 1.033 248 L CA -0.616 54.223 54.840 -0.001 0.000 0.814 248 L CB 1.443 43.509 42.059 0.012 0.000 1.203 248 L HN 0.225 nan 8.230 nan 0.000 0.423 249 V N 5.060 124.947 119.914 -0.045 0.000 2.407 249 V HA 0.580 4.699 4.120 -0.002 0.000 0.278 249 V C -0.087 175.955 176.094 -0.088 0.000 1.037 249 V CA -0.274 61.942 62.300 -0.139 0.000 0.900 249 V CB 1.013 32.741 31.823 -0.158 0.000 0.983 249 V HN 1.043 nan 8.190 nan 0.000 0.459 250 C N 3.860 123.086 119.300 -0.123 0.000 3.082 250 C HA 0.671 5.129 4.460 -0.002 0.000 0.324 250 C C -0.625 174.473 174.990 0.179 0.000 1.210 250 C CA -1.285 57.766 59.018 0.054 0.000 1.366 250 C CB 1.588 29.366 27.740 0.064 0.000 1.756 250 C HN 0.841 nan 8.230 nan 0.000 0.485 251 R N 1.355 122.043 120.500 0.313 0.000 2.357 251 R HA 0.710 5.049 4.340 -0.002 0.000 0.296 251 R C -0.799 175.641 176.300 0.234 0.000 1.052 251 R CA -0.339 55.974 56.100 0.354 0.000 0.988 251 R CB 0.955 31.420 30.300 0.275 0.000 1.025 251 R HN 0.746 nan 8.270 nan 0.000 0.469 252 L N 2.276 123.648 121.223 0.249 0.000 2.331 252 L HA 0.233 4.572 4.340 -0.002 0.000 0.275 252 L C 1.150 178.122 176.870 0.171 0.000 1.022 252 L CA -0.594 54.362 54.840 0.194 0.000 0.812 252 L CB 1.769 43.935 42.059 0.178 0.000 1.257 252 L HN 0.538 nan 8.230 nan 0.000 0.435 253 Q N 1.633 121.522 119.800 0.148 0.000 1.994 253 Q HA -0.004 4.334 4.340 -0.002 0.000 0.198 253 Q C -0.072 176.006 176.000 0.130 0.000 0.976 253 Q CA 1.651 57.525 55.803 0.117 0.000 0.828 253 Q CB 0.250 29.043 28.738 0.091 0.000 0.894 253 Q HN 0.408 nan 8.270 nan 0.000 0.432 254 K N 2.204 122.702 120.400 0.164 0.000 2.234 254 K HA 0.277 4.595 4.320 -0.002 0.000 0.282 254 K C -2.332 174.403 176.600 0.225 0.000 1.039 254 K CA -1.833 54.559 56.287 0.175 0.000 0.928 254 K CB 0.831 33.434 32.500 0.171 0.000 1.039 254 K HN 0.213 nan 8.250 nan 0.000 0.470 255 P HA 0.173 nan 4.420 nan 0.000 0.274 255 P C -1.152 176.274 177.300 0.210 0.000 1.237 255 P CA -0.358 62.855 63.100 0.189 0.000 0.793 255 P CB 1.176 32.958 31.700 0.136 0.000 0.977 256 A N 0.987 123.938 122.820 0.218 0.000 2.601 256 A HA 0.558 4.876 4.320 -0.002 0.000 0.291 256 A C -1.063 176.686 177.584 0.276 0.000 1.075 256 A CA -0.751 51.389 52.037 0.173 0.000 0.671 256 A CB 1.115 20.061 19.000 -0.089 0.000 1.277 256 A HN 0.335 nan 8.150 nan 0.000 0.417 257 K N 0.138 120.658 120.400 0.200 0.000 2.087 257 K HA 0.277 4.595 4.320 -0.002 0.000 0.255 257 K C 0.510 177.279 176.600 0.282 0.000 0.988 257 K CA -0.423 56.015 56.287 0.251 0.000 0.915 257 K CB 0.531 33.135 32.500 0.173 0.000 1.043 257 K HN 0.771 nan 8.250 nan 0.000 0.457 258 Y N 1.970 122.436 120.300 0.277 0.000 2.224 258 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 258 Y C 1.488 177.463 175.900 0.124 0.000 1.146 258 Y CA 2.006 60.259 58.100 0.255 0.000 1.182 258 Y CB 0.230 38.848 38.460 0.262 0.000 0.983 258 Y HN 0.692 nan 8.280 nan 0.000 0.524 259 E N 0.193 120.490 120.200 0.163 0.000 2.110 259 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 259 E C 1.978 178.585 176.600 0.012 0.000 0.988 259 E CA 1.677 58.130 56.400 0.088 0.000 0.804 259 E CB -0.178 29.602 29.700 0.134 0.000 0.745 259 E HN 0.614 nan 8.360 nan 0.000 0.458 260 E N 0.149 120.361 120.200 0.021 0.000 2.047 260 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 260 E C 2.126 178.728 176.600 0.004 0.000 0.987 260 E CA 1.211 57.635 56.400 0.040 0.000 0.799 260 E CB -0.042 29.723 29.700 0.107 0.000 0.752 260 E HN 0.052 nan 8.360 nan 0.000 0.449 261 V N 1.554 121.345 119.914 -0.205 0.000 2.287 261 V HA -0.305 3.813 4.120 -0.002 0.000 0.248 261 V C 2.352 178.253 176.094 -0.321 0.000 1.053 261 V CA 1.959 64.026 62.300 -0.388 0.000 1.027 261 V CB -0.807 30.503 31.823 -0.856 0.000 0.646 261 V HN 0.341 nan 8.190 nan 0.000 0.447 262 A N -0.303 122.308 122.820 -0.348 0.000 1.902 262 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 262 A C 2.164 179.708 177.584 -0.067 0.000 1.181 262 A CA 2.082 54.026 52.037 -0.155 0.000 0.623 262 A CB -0.582 18.420 19.000 0.002 0.000 0.818 262 A HN 0.461 nan 8.150 nan 0.000 0.443 263 L N -0.298 120.875 121.223 -0.083 0.000 2.131 263 L HA -0.110 4.228 4.340 -0.002 0.000 0.210 263 L C 2.189 178.968 176.870 -0.151 0.000 1.092 263 L CA 2.579 57.347 54.840 -0.120 0.000 0.759 263 L CB -0.467 41.560 42.059 -0.052 0.000 0.903 263 L HN 0.469 nan 8.230 nan 0.000 0.435 264 E N -0.177 119.961 120.200 -0.103 0.000 2.106 264 E HA -0.169 4.179 4.350 -0.002 0.000 0.192 264 E C 2.097 178.608 176.600 -0.148 0.000 0.984 264 E CA 1.584 57.927 56.400 -0.095 0.000 0.806 264 E CB -0.300 29.401 29.700 0.002 0.000 0.750 264 E HN 0.600 nan 8.360 nan 0.000 0.458 265 I N 0.448 120.891 120.570 -0.212 0.000 2.202 265 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 265 I C 2.508 178.519 176.117 -0.176 0.000 1.091 265 I CA 1.258 62.419 61.300 -0.232 0.000 1.368 265 I CB -0.283 37.421 38.000 -0.494 0.000 1.058 265 I HN 0.112 nan 8.210 nan 0.000 0.410 266 K N 1.959 122.138 120.400 -0.368 0.000 2.044 266 K HA -0.265 4.054 4.320 -0.002 0.000 0.210 266 K C 2.145 178.575 176.600 -0.285 0.000 1.049 266 K CA 2.157 58.067 56.287 -0.628 0.000 0.927 266 K CB -0.101 31.737 32.500 -1.104 0.000 0.713 266 K HN 0.363 nan 8.250 nan 0.000 0.443 267 K N -0.488 119.783 120.400 -0.216 0.000 2.148 267 K HA -0.044 4.274 4.320 -0.002 0.000 0.204 267 K C 1.967 178.513 176.600 -0.089 0.000 1.050 267 K CA 1.258 57.466 56.287 -0.133 0.000 0.942 267 K CB -0.161 32.271 32.500 -0.115 0.000 0.724 267 K HN 0.141 nan 8.250 nan 0.000 0.446 268 A N 1.739 124.507 122.820 -0.086 0.000 1.898 268 A HA 0.138 4.456 4.320 -0.002 0.000 0.214 268 A C 2.501 180.073 177.584 -0.021 0.000 1.183 268 A CA 1.217 53.224 52.037 -0.050 0.000 0.622 268 A CB -0.713 18.256 19.000 -0.053 0.000 0.824 268 A HN 0.442 nan 8.150 nan 0.000 0.444 269 A N 0.036 122.850 122.820 -0.010 0.000 1.940 269 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 269 A C 1.857 179.459 177.584 0.030 0.000 1.176 269 A CA 1.701 53.762 52.037 0.041 0.000 0.631 269 A CB -0.460 18.606 19.000 0.110 0.000 0.814 269 A HN 0.636 nan 8.150 nan 0.000 0.446 270 E N -1.080 119.118 120.200 -0.004 0.000 2.371 270 E HA 0.111 4.460 4.350 -0.002 0.000 0.194 270 E C 1.562 178.160 176.600 -0.003 0.000 1.012 270 E CA 0.324 56.723 56.400 -0.002 0.000 0.860 270 E CB 0.087 29.772 29.700 -0.025 0.000 0.811 270 E HN 0.599 nan 8.360 nan 0.000 0.502 271 G N 1.302 110.097 108.800 -0.010 0.000 2.694 271 G HA2 0.023 3.981 3.960 -0.002 0.000 0.212 271 G HA3 0.023 3.981 3.960 -0.002 0.000 0.212 271 G C -1.403 173.498 174.900 0.002 0.000 2.030 271 G CA -0.237 44.859 45.100 -0.008 0.000 0.731 271 G HN -0.018 nan 8.290 nan 0.000 0.795 272 P HA 0.061 nan 4.420 nan 0.000 0.220 272 P C 0.946 178.262 177.300 0.025 0.000 1.148 272 P CA 0.900 64.007 63.100 0.012 0.000 0.803 272 P CB 0.239 31.940 31.700 0.001 0.000 0.782 273 L N -0.907 120.326 121.223 0.018 0.000 3.062 273 L HA 0.264 4.603 4.340 -0.002 0.000 0.255 273 L C 0.932 177.818 176.870 0.026 0.000 1.274 273 L CA -0.460 54.394 54.840 0.023 0.000 1.047 273 L CB 0.054 42.124 42.059 0.018 0.000 1.402 273 L HN -0.143 nan 8.230 nan 0.000 0.550 274 K N 0.475 120.891 120.400 0.025 0.000 2.368 274 K HA 0.339 4.658 4.320 -0.002 0.000 0.282 274 K C 1.148 177.762 176.600 0.024 0.000 1.035 274 K CA 0.964 57.270 56.287 0.031 0.000 0.973 274 K CB 0.747 33.263 32.500 0.028 0.000 0.957 274 K HN 0.246 nan 8.250 nan 0.000 0.474 275 G N 3.526 112.347 108.800 0.034 0.000 2.258 275 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.233 275 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.233 275 G C 0.685 175.594 174.900 0.016 0.000 1.006 275 G CA 0.355 45.468 45.100 0.022 0.000 0.620 275 G HN 0.622 nan 8.290 nan 0.000 0.511 276 I N -0.628 119.953 120.570 0.018 0.000 3.345 276 I HA 0.426 4.595 4.170 -0.002 0.000 0.258 276 I C 0.771 176.914 176.117 0.044 0.000 1.134 276 I CA -0.022 61.284 61.300 0.010 0.000 1.457 276 I CB 0.268 38.258 38.000 -0.017 0.000 1.425 276 I HN 0.165 nan 8.210 nan 0.000 0.461 277 L N 1.132 122.388 121.223 0.054 0.000 2.309 277 L HA 0.704 5.043 4.340 -0.002 0.000 0.282 277 L C -0.029 176.915 176.870 0.123 0.000 1.036 277 L CA -0.081 54.810 54.840 0.084 0.000 0.806 277 L CB 1.184 43.281 42.059 0.063 0.000 1.220 277 L HN 0.065 nan 8.230 nan 0.000 0.429 278 G N 2.947 111.852 108.800 0.174 0.000 2.537 278 G HA2 0.499 4.458 3.960 -0.002 0.000 0.308 278 G HA3 0.499 4.458 3.960 -0.002 0.000 0.308 278 G C -2.250 172.848 174.900 0.331 0.000 1.237 278 G CA -0.408 44.829 45.100 0.227 0.000 0.968 278 G HN 0.596 nan 8.290 nan 0.000 0.481 279 Y N -0.184 120.235 120.300 0.198 0.000 2.477 279 Y HA 0.705 5.253 4.550 -0.002 0.000 0.347 279 Y C -0.415 175.619 175.900 0.225 0.000 0.981 279 Y CA -0.656 57.594 58.100 0.249 0.000 1.033 279 Y CB 2.724 41.301 38.460 0.195 0.000 1.245 279 Y HN 0.760 nan 8.280 nan 0.000 0.455 280 T N 3.892 118.286 114.554 -0.266 0.000 2.923 280 T HA 0.337 4.686 4.350 -0.002 0.000 0.311 280 T C -0.673 173.811 174.700 -0.360 0.000 1.183 280 T CA -0.505 61.498 62.100 -0.162 0.000 1.020 280 T CB 1.495 70.405 68.868 0.070 0.000 1.165 280 T HN 0.849 nan 8.240 nan 0.000 0.482 281 E N 1.489 121.607 120.200 -0.138 0.000 2.538 281 E HA 0.176 4.525 4.350 -0.002 0.000 0.207 281 E C -0.679 175.922 176.600 0.002 0.000 1.002 281 E CA -0.388 55.978 56.400 -0.057 0.000 0.952 281 E CB 0.536 30.270 29.700 0.056 0.000 1.031 281 E HN 0.527 nan 8.360 nan 0.000 0.476 282 D N 1.770 122.173 120.400 0.005 0.000 2.344 282 D HA 0.051 4.690 4.640 -0.002 0.000 0.244 282 D C 0.028 176.336 176.300 0.014 0.000 1.134 282 D CA 0.074 54.078 54.000 0.006 0.000 0.930 282 D CB 0.727 41.519 40.800 -0.012 0.000 1.175 282 D HN -0.042 nan 8.370 nan 0.000 0.437 283 E N 0.609 120.811 120.200 0.003 0.000 2.110 283 E HA 0.171 4.520 4.350 -0.002 0.000 0.300 283 E C -0.134 176.463 176.600 -0.006 0.000 1.278 283 E CA -0.412 55.998 56.400 0.016 0.000 1.365 283 E CB 0.166 29.871 29.700 0.009 0.000 1.283 283 E HN 0.233 nan 8.360 nan 0.000 0.490 284 V N -0.532 119.385 119.914 0.005 0.000 3.051 284 V HA 0.379 4.498 4.120 -0.002 0.000 0.306 284 V C 0.569 176.601 176.094 -0.104 0.000 1.083 284 V CA -0.750 61.486 62.300 -0.106 0.000 1.104 284 V CB 0.960 32.719 31.823 -0.107 0.000 1.027 284 V HN 0.141 nan 8.190 nan 0.000 0.483 285 V N 0.323 120.074 119.914 -0.272 0.000 3.158 285 V HA 0.643 4.762 4.120 -0.002 0.000 0.315 285 V C 1.361 177.109 176.094 -0.576 0.000 1.148 285 V CA 0.060 62.188 62.300 -0.287 0.000 1.042 285 V CB 0.974 32.720 31.823 -0.128 0.000 1.101 285 V HN 1.217 nan 8.190 nan 0.000 0.448 286 S N -0.541 114.866 115.700 -0.488 0.000 2.370 286 S HA -0.231 4.238 4.470 -0.002 0.000 0.226 286 S C 1.572 176.066 174.600 -0.177 0.000 1.033 286 S CA 1.726 59.702 58.200 -0.373 0.000 1.011 286 S CB -0.729 62.495 63.200 0.040 0.000 0.852 286 S HN 0.819 nan 8.310 nan 0.000 0.457 287 Q N 1.207 120.903 119.800 -0.173 0.000 2.368 287 Q HA -0.072 4.266 4.340 -0.002 0.000 0.210 287 Q C 1.058 176.920 176.000 -0.229 0.000 0.982 287 Q CA 1.070 56.782 55.803 -0.153 0.000 0.884 287 Q CB -0.552 28.109 28.738 -0.129 0.000 0.933 287 Q HN 0.661 nan 8.270 nan 0.000 0.460 288 D N -0.819 119.335 120.400 -0.409 0.000 2.363 288 D HA -0.058 4.580 4.640 -0.002 0.000 0.220 288 D C 0.427 176.251 176.300 -0.794 0.000 0.994 288 D CA 0.541 54.158 54.000 -0.639 0.000 0.890 288 D CB 0.002 40.268 40.800 -0.891 0.000 0.906 288 D HN 0.264 nan 8.370 nan 0.000 0.530 289 F N 0.017 119.851 119.950 -0.192 0.000 2.683 289 F HA 0.155 4.681 4.527 -0.003 0.000 0.306 289 F C 0.582 176.379 175.800 -0.006 0.000 1.102 289 F CA -0.456 57.493 58.000 -0.085 0.000 1.244 289 F CB 0.302 39.248 39.000 -0.091 0.000 1.029 289 F HN -0.349 nan 8.300 nan 0.000 0.545 290 V N 1.032 120.984 119.914 0.064 0.000 2.529 290 V HA -0.070 4.048 4.120 -0.002 0.000 0.292 290 V C 0.815 176.991 176.094 0.137 0.000 1.028 290 V CA 0.616 62.952 62.300 0.060 0.000 1.074 290 V CB -0.092 31.695 31.823 -0.060 0.000 0.958 290 V HN 0.632 nan 8.190 nan 0.000 0.481 291 H N 0.971 120.078 119.070 0.062 0.000 2.992 291 H HA -0.163 4.392 4.556 -0.002 0.000 0.266 291 H C 0.428 175.822 175.328 0.110 0.000 1.200 291 H CA 1.058 57.024 56.048 -0.137 0.000 1.135 291 H CB -0.979 28.599 29.762 -0.308 0.000 1.282 291 H HN 0.807 nan 8.280 nan 0.000 0.351 292 D N 0.311 120.889 120.400 0.297 0.000 2.277 292 D HA 0.062 4.701 4.640 -0.002 0.000 0.249 292 D C 1.018 177.560 176.300 0.403 0.000 1.134 292 D CA 0.119 54.315 54.000 0.327 0.000 0.863 292 D CB 0.464 41.474 40.800 0.350 0.000 1.143 292 D HN 0.619 nan 8.370 nan 0.000 0.458 293 N N 2.877 121.772 118.700 0.326 0.000 2.383 293 N HA -0.024 4.715 4.740 -0.002 0.000 0.192 293 N C 0.196 175.749 175.510 0.073 0.000 1.141 293 N CA -0.067 53.071 53.050 0.147 0.000 0.851 293 N CB 0.084 38.592 38.487 0.034 0.000 0.976 293 N HN 0.192 nan 8.380 nan 0.000 0.465 294 R N -0.366 120.218 120.500 0.139 0.000 2.560 294 R HA 0.304 4.642 4.340 -0.002 0.000 0.270 294 R C 0.572 176.945 176.300 0.122 0.000 1.074 294 R CA -0.225 55.943 56.100 0.113 0.000 1.140 294 R CB 0.724 31.111 30.300 0.144 0.000 1.073 294 R HN 0.075 nan 8.270 nan 0.000 0.527 295 S N -0.253 115.497 115.700 0.083 0.000 2.446 295 S HA -0.029 4.440 4.470 -0.002 0.000 0.225 295 S C 0.476 175.129 174.600 0.087 0.000 1.016 295 S CA 0.522 58.772 58.200 0.083 0.000 0.943 295 S CB 0.313 63.530 63.200 0.027 0.000 0.786 295 S HN 0.548 nan 8.310 nan 0.000 0.508 296 S N 0.346 116.101 115.700 0.091 0.000 2.626 296 S HA 0.564 5.032 4.470 -0.002 0.000 0.275 296 S C -1.822 172.853 174.600 0.124 0.000 1.175 296 S CA -0.676 57.573 58.200 0.081 0.000 0.982 296 S CB 0.363 63.584 63.200 0.036 0.000 1.093 296 S HN 0.096 nan 8.310 nan 0.000 0.472 297 I N 5.258 125.898 120.570 0.117 0.000 2.390 297 I HA 0.416 4.584 4.170 -0.002 0.000 0.283 297 I C -0.347 175.871 176.117 0.168 0.000 1.016 297 I CA -0.403 60.985 61.300 0.146 0.000 1.151 297 I CB 1.035 39.084 38.000 0.082 0.000 1.293 297 I HN 0.630 nan 8.210 nan 0.000 0.458 298 F N 5.911 125.907 119.950 0.076 0.000 2.504 298 F HA 0.229 4.755 4.527 -0.002 0.000 0.369 298 F C 0.506 176.310 175.800 0.006 0.000 1.082 298 F CA 0.023 58.044 58.000 0.036 0.000 1.216 298 F CB 0.392 39.437 39.000 0.076 0.000 1.108 298 F HN 0.451 nan 8.300 nan 0.000 0.554 299 D N 7.590 127.558 120.400 -0.721 0.000 2.412 299 D HA 0.060 4.699 4.640 -0.002 0.000 0.224 299 D C 0.834 176.593 176.300 -0.902 0.000 1.093 299 D CA -0.278 53.418 54.000 -0.507 0.000 0.850 299 D CB 1.064 41.806 40.800 -0.096 0.000 1.046 299 D HN 0.699 nan 8.370 nan 0.000 0.507 300 M N 3.955 123.176 119.600 -0.632 0.000 2.123 300 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 300 M C 1.101 177.419 176.300 0.030 0.000 1.069 300 M CA 1.351 56.492 55.300 -0.266 0.000 1.133 300 M CB 0.033 32.593 32.600 -0.066 0.000 1.356 300 M HN 0.275 nan 8.290 nan 0.000 0.415 301 K N -0.125 120.268 120.400 -0.012 0.000 2.365 301 K HA 0.024 4.343 4.320 -0.002 0.000 0.199 301 K C 1.768 178.358 176.600 -0.016 0.000 1.045 301 K CA 0.903 57.206 56.287 0.026 0.000 0.962 301 K CB -0.071 32.444 32.500 0.025 0.000 0.759 301 K HN 0.385 nan 8.250 nan 0.000 0.469 302 A N 1.482 124.271 122.820 -0.051 0.000 2.119 302 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 302 A C 1.256 178.787 177.584 -0.090 0.000 1.152 302 A CA 0.943 52.943 52.037 -0.061 0.000 0.708 302 A CB -0.195 18.764 19.000 -0.068 0.000 0.805 302 A HN 0.310 nan 8.150 nan 0.000 0.460 303 G N -1.147 107.611 108.800 -0.069 0.000 2.613 303 G HA2 0.631 4.590 3.960 -0.002 0.000 0.303 303 G HA3 0.631 4.590 3.960 -0.002 0.000 0.303 303 G C -0.446 174.256 174.900 -0.329 0.000 1.312 303 G CA -0.025 45.041 45.100 -0.058 0.000 1.036 303 G HN 1.038 nan 8.290 nan 0.000 0.513 304 L N -4.116 116.858 121.223 -0.414 0.000 3.079 304 L HA 0.836 5.174 4.340 -0.002 0.000 0.278 304 L C -1.259 175.425 176.870 -0.311 0.000 1.026 304 L CA -1.344 53.128 54.840 -0.613 0.000 0.963 304 L CB 1.325 43.186 42.059 -0.330 0.000 1.526 304 L HN 1.012 nan 8.230 nan 0.000 0.397 305 A N 0.459 123.116 122.820 -0.271 0.000 2.365 305 A HA 0.690 5.008 4.320 -0.002 0.000 0.318 305 A C -0.069 177.366 177.584 -0.248 0.000 1.091 305 A CA -0.482 51.375 52.037 -0.299 0.000 0.763 305 A CB 1.824 20.607 19.000 -0.361 0.000 1.248 305 A HN 0.831 nan 8.150 nan 0.000 0.442 306 L N 1.520 122.604 121.223 -0.232 0.000 2.102 306 L HA 0.184 4.523 4.340 -0.002 0.000 0.202 306 L C 0.662 177.470 176.870 -0.103 0.000 1.076 306 L CA 2.249 57.044 54.840 -0.074 0.000 0.761 306 L CB -0.422 41.718 42.059 0.135 0.000 0.921 306 L HN 0.985 nan 8.230 nan 0.000 0.444 307 N N -4.286 114.303 118.700 -0.185 0.000 3.316 307 N HA 0.181 4.920 4.740 -0.002 0.000 0.300 307 N C -0.090 175.264 175.510 -0.259 0.000 1.567 307 N CA -0.368 52.591 53.050 -0.151 0.000 0.821 307 N CB -0.232 38.217 38.487 -0.064 0.000 1.748 307 N HN -0.267 nan 8.380 nan 0.000 0.603 308 D N -1.295 119.056 120.400 -0.082 0.000 2.350 308 D HA -0.009 4.630 4.640 -0.002 0.000 0.216 308 D C -0.028 176.358 176.300 0.143 0.000 0.968 308 D CA 1.166 55.191 54.000 0.041 0.000 0.894 308 D CB -0.353 40.500 40.800 0.089 0.000 0.909 308 D HN 0.490 nan 8.370 nan 0.000 0.520 309 N N -1.391 117.339 118.700 0.050 0.000 2.166 309 N HA 0.090 4.828 4.740 -0.002 0.000 0.213 309 N C -0.724 174.942 175.510 0.260 0.000 1.222 309 N CA -0.222 52.959 53.050 0.218 0.000 0.900 309 N CB 0.954 39.534 38.487 0.154 0.000 1.055 309 N HN -0.077 nan 8.380 nan 0.000 0.515 310 F N 1.047 120.809 119.950 -0.313 0.000 2.496 310 F HA 0.509 5.035 4.527 -0.002 0.000 0.341 310 F C -1.512 174.013 175.800 -0.458 0.000 1.134 310 F CA -1.431 56.440 58.000 -0.215 0.000 0.968 310 F CB 0.422 39.333 39.000 -0.148 0.000 1.205 310 F HN -0.242 nan 8.300 nan 0.000 0.436 311 F N 3.705 123.462 119.950 -0.321 0.000 2.577 311 F HA 0.488 5.013 4.527 -0.003 0.000 0.318 311 F C -0.485 175.152 175.800 -0.271 0.000 1.065 311 F CA -1.058 56.825 58.000 -0.196 0.000 0.929 311 F CB 2.182 41.150 39.000 -0.053 0.000 1.237 311 F HN 0.220 nan 8.300 nan 0.000 0.468 312 K N 3.337 123.766 120.400 0.048 0.000 2.339 312 K HA 0.675 4.994 4.320 -0.002 0.000 0.264 312 K C -1.842 174.855 176.600 0.161 0.000 0.986 312 K CA -0.318 55.976 56.287 0.012 0.000 0.866 312 K CB 0.733 33.191 32.500 -0.070 0.000 1.103 312 K HN 0.666 nan 8.250 nan 0.000 0.441 313 L N 4.471 125.785 121.223 0.153 0.000 2.322 313 L HA 0.524 4.863 4.340 -0.002 0.000 0.281 313 L C -0.868 176.074 176.870 0.121 0.000 1.014 313 L CA -1.223 53.778 54.840 0.269 0.000 0.815 313 L CB 1.965 44.189 42.059 0.274 0.000 1.247 313 L HN 0.313 nan 8.230 nan 0.000 0.421 314 V N 1.911 121.831 119.914 0.010 0.000 2.448 314 V HA 0.557 4.675 4.120 -0.002 0.000 0.295 314 V C -0.305 175.624 176.094 -0.275 0.000 1.025 314 V CA -0.345 61.831 62.300 -0.207 0.000 0.859 314 V CB 1.841 33.478 31.823 -0.309 0.000 0.988 314 V HN 0.769 nan 8.190 nan 0.000 0.431 315 S N 4.032 119.583 115.700 -0.248 0.000 2.571 315 S HA 0.659 5.128 4.470 -0.002 0.000 0.284 315 S C -1.435 173.030 174.600 -0.225 0.000 1.128 315 S CA -0.569 57.537 58.200 -0.156 0.000 0.970 315 S CB 0.822 64.048 63.200 0.044 0.000 1.039 315 S HN 0.539 nan 8.310 nan 0.000 0.485 316 W N 3.878 125.065 121.300 -0.188 0.000 2.359 316 W HA 0.627 5.286 4.660 -0.003 0.000 0.344 316 W C -0.536 175.963 176.519 -0.034 0.000 1.170 316 W CA -0.343 56.840 57.345 -0.270 0.000 1.296 316 W CB 0.766 29.629 29.460 -0.994 0.000 1.197 316 W HN 0.655 nan 8.180 nan 0.000 0.618 317 Y N -0.637 119.703 120.300 0.067 0.000 2.390 317 Y HA 0.249 4.798 4.550 -0.002 0.000 0.324 317 Y C -0.942 175.031 175.900 0.121 0.000 1.151 317 Y CA -2.449 55.694 58.100 0.073 0.000 1.053 317 Y CB 0.311 38.805 38.460 0.058 0.000 1.277 317 Y HN 0.339 nan 8.280 nan 0.000 0.432 318 D N 4.194 124.710 120.400 0.194 0.000 2.357 318 D HA -0.016 4.622 4.640 -0.002 0.000 0.265 318 D C 0.830 177.245 176.300 0.191 0.000 1.334 318 D CA 0.406 54.512 54.000 0.178 0.000 0.984 318 D CB 0.460 41.451 40.800 0.319 0.000 1.077 318 D HN 0.822 nan 8.370 nan 0.000 0.514 319 N N 3.164 121.868 118.700 0.005 0.000 2.364 319 N HA -0.187 4.552 4.740 -0.002 0.000 0.183 319 N C 0.921 176.564 175.510 0.222 0.000 1.022 319 N CA 0.845 53.961 53.050 0.110 0.000 0.883 319 N CB 0.119 38.537 38.487 -0.114 0.000 0.965 319 N HN 0.552 nan 8.380 nan 0.000 0.438 320 E N -0.130 120.223 120.200 0.255 0.000 2.057 320 E HA -0.010 4.338 4.350 -0.002 0.000 0.190 320 E C 1.605 178.414 176.600 0.349 0.000 0.969 320 E CA 0.327 56.921 56.400 0.323 0.000 0.812 320 E CB -0.108 29.844 29.700 0.420 0.000 0.777 320 E HN 0.396 nan 8.360 nan 0.000 0.455 321 W N 1.048 122.426 121.300 0.130 0.000 2.480 321 W HA -0.012 4.647 4.660 -0.002 0.000 0.299 321 W C 2.019 178.549 176.519 0.018 0.000 1.187 321 W CA 1.271 58.612 57.345 -0.007 0.000 1.347 321 W CB -0.012 29.414 29.460 -0.057 0.000 1.121 321 W HN 0.120 nan 8.180 nan 0.000 0.533 322 G N -0.084 108.810 108.800 0.156 0.000 2.459 322 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.217 322 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.217 322 G C 1.249 176.149 174.900 -0.000 0.000 1.183 322 G CA 1.286 46.421 45.100 0.058 0.000 0.776 322 G HN 0.382 nan 8.290 nan 0.000 0.552 323 Y N 1.946 122.248 120.300 0.004 0.000 2.224 323 Y HA -0.124 4.425 4.550 -0.002 0.000 0.289 323 Y C 3.142 178.985 175.900 -0.094 0.000 1.146 323 Y CA 1.722 59.815 58.100 -0.011 0.000 1.182 323 Y CB -0.183 38.316 38.460 0.066 0.000 0.983 323 Y HN 0.228 nan 8.280 nan 0.000 0.524 324 S N 0.454 116.095 115.700 -0.099 0.000 2.370 324 S HA -0.208 4.260 4.470 -0.002 0.000 0.226 324 S C 1.729 176.078 174.600 -0.418 0.000 1.033 324 S CA 1.455 59.503 58.200 -0.253 0.000 1.011 324 S CB -0.419 62.616 63.200 -0.276 0.000 0.852 324 S HN 0.597 nan 8.310 nan 0.000 0.457 325 N N 0.701 119.086 118.700 -0.526 0.000 2.309 325 N HA -0.004 4.735 4.740 -0.002 0.000 0.182 325 N C 1.631 176.934 175.510 -0.344 0.000 1.018 325 N CA 0.577 53.347 53.050 -0.468 0.000 0.876 325 N CB -0.060 38.132 38.487 -0.492 0.000 0.972 325 N HN 0.207 nan 8.380 nan 0.000 0.434 326 R N 0.932 121.222 120.500 -0.349 0.000 2.115 326 R HA 0.036 4.374 4.340 -0.002 0.000 0.226 326 R C 2.232 178.310 176.300 -0.370 0.000 1.100 326 R CA 0.320 56.218 56.100 -0.336 0.000 0.980 326 R CB -0.964 29.140 30.300 -0.327 0.000 0.875 326 R HN 0.097 nan 8.270 nan 0.000 0.445 327 V N 1.662 121.313 119.914 -0.438 0.000 2.295 327 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 327 V C 2.488 178.430 176.094 -0.252 0.000 1.049 327 V CA 1.578 63.669 62.300 -0.350 0.000 1.024 327 V CB -0.498 31.136 31.823 -0.315 0.000 0.648 327 V HN 0.179 nan 8.190 nan 0.000 0.447 328 L N -0.296 120.783 121.223 -0.241 0.000 2.017 328 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 328 L C 2.414 179.171 176.870 -0.188 0.000 1.073 328 L CA 1.725 56.448 54.840 -0.196 0.000 0.745 328 L CB -0.906 41.036 42.059 -0.195 0.000 0.894 328 L HN 0.316 nan 8.230 nan 0.000 0.432 329 D N 0.151 120.425 120.400 -0.211 0.000 2.116 329 D HA -0.217 4.422 4.640 -0.002 0.000 0.193 329 D C 2.029 178.209 176.300 -0.200 0.000 0.998 329 D CA 1.232 55.110 54.000 -0.202 0.000 0.836 329 D CB -0.253 40.404 40.800 -0.239 0.000 0.951 329 D HN 0.109 nan 8.370 nan 0.000 0.449 330 L N 0.627 121.711 121.223 -0.231 0.000 2.046 330 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 330 L C 2.094 178.840 176.870 -0.207 0.000 1.077 330 L CA 1.755 56.453 54.840 -0.238 0.000 0.747 330 L CB -0.925 40.991 42.059 -0.239 0.000 0.896 330 L HN -0.002 nan 8.230 nan 0.000 0.432 331 A N -0.918 121.789 122.820 -0.187 0.000 1.859 331 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 331 A C 2.272 179.770 177.584 -0.143 0.000 1.198 331 A CA 2.451 54.388 52.037 -0.166 0.000 0.629 331 A CB -1.299 17.611 19.000 -0.150 0.000 0.830 331 A HN 0.298 nan 8.150 nan 0.000 0.446 332 V N 0.065 119.905 119.914 -0.124 0.000 2.324 332 V HA -0.320 3.799 4.120 -0.002 0.000 0.250 332 V C 2.573 178.607 176.094 -0.100 0.000 1.060 332 V CA 2.351 64.590 62.300 -0.102 0.000 1.042 332 V CB -1.078 30.692 31.823 -0.089 0.000 0.650 332 V HN 0.803 nan 8.190 nan 0.000 0.450 333 H N 0.877 119.832 119.070 -0.192 0.000 2.321 333 H HA -0.132 4.422 4.556 -0.002 0.000 0.300 333 H C 2.273 177.459 175.328 -0.237 0.000 1.087 333 H CA 2.351 58.281 56.048 -0.197 0.000 1.319 333 H CB 0.025 29.649 29.762 -0.231 0.000 1.379 333 H HN 0.573 nan 8.280 nan 0.000 0.501 334 I N -0.927 119.471 120.570 -0.287 0.000 2.830 334 I HA -0.058 4.110 4.170 -0.002 0.000 0.263 334 I C 1.594 177.628 176.117 -0.138 0.000 1.230 334 I CA 1.220 62.288 61.300 -0.387 0.000 1.480 334 I CB -0.245 37.426 38.000 -0.548 0.000 1.095 334 I HN -0.020 nan 8.210 nan 0.000 0.455 335 T N 0.768 115.239 114.554 -0.138 0.000 3.009 335 T HA 0.030 4.378 4.350 -0.002 0.000 0.258 335 T C 1.155 175.803 174.700 -0.086 0.000 1.063 335 T CA 1.198 63.246 62.100 -0.087 0.000 1.139 335 T CB -0.313 68.506 68.868 -0.082 0.000 0.890 335 T HN 0.674 nan 8.240 nan 0.000 0.471 336 T N 0.000 114.475 114.554 -0.132 0.000 3.816 336 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 336 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 336 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658