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 2q6n_1_E DATA FIRST_RESID 28 DATA SEQUENCE GKLPPGPSPL PVLGNLLQMD RKGLLRSFLR LREKYGDVFT VYLGSRPVVV DATA SEQUENCE LCGTDAIREA LVDQAEAFSG RGKIAVVDPI FQGYGVIFAN GERWRALRRF DATA SEQUENCE SLATMRDFGM GKRSVEERIQ EEARCLVEEL RKSKGALLDN TLLFHSITSN DATA SEQUENCE IICSIVFGKR FDYKDPVFLR LLDLFFQSFS LISSFSSQVF ELFSGFLKYF DATA SEQUENCE PGTHRQIYRN LQEINTFIGQ SVEKHRATLD PSNPRDFIDV YLLRMEKDKS DATA SEQUENCE DPSSEFHHQN LILTVLSLFF AGTETTSTTL RYGFLLMLKY PHVTERVQKE DATA SEQUENCE IEQVIGSHRP PALDDRAKMP YTDAVIHEIQ RLGDLIPFGV PHTVTKDTQF DATA SEQUENCE RGYVIPKNTE VFPVLSSALH DPRYFETPNT FNPGHFLDAN GALKRNEGFM DATA SEQUENCE PFSLGKRICL GEGIARTELF LFFTTILQNF SIASPVPPED IDLTPRESGV DATA SEQUENCE GNVPPSYQIR FLARH 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 28 G C 0.000 174.980 174.900 0.133 0.000 0.946 28 G CA 0.000 45.149 45.100 0.082 0.000 0.502 29 K N -1.665 118.805 120.400 0.117 0.000 2.168 29 K HA -0.168 4.152 4.320 0.001 0.000 0.446 29 K C -1.163 175.535 176.600 0.163 0.000 1.612 29 K CA 0.780 57.148 56.287 0.135 0.000 0.959 29 K CB -0.924 31.673 32.500 0.162 0.000 1.350 29 K HN 0.374 nan 8.250 nan 0.000 0.820 30 L N -0.421 120.872 121.223 0.117 0.000 2.303 30 L HA 0.595 4.935 4.340 0.001 0.000 0.256 30 L C -2.285 174.446 176.870 -0.232 0.000 1.034 30 L CA -2.119 52.725 54.840 0.007 0.000 0.832 30 L CB 1.419 43.475 42.059 -0.004 0.000 1.403 30 L HN 0.709 nan 8.230 nan 0.000 0.419 31 P HA 0.096 nan 4.420 nan 0.000 0.273 31 P C -2.599 174.500 177.300 -0.335 0.000 1.258 31 P CA -0.526 62.027 63.100 -0.912 0.000 0.802 31 P CB -0.398 30.941 31.700 -0.602 0.000 1.040 32 P HA 0.300 nan 4.420 nan 0.000 0.274 32 P C -0.382 176.734 177.300 -0.307 0.000 1.231 32 P CA 0.244 63.336 63.100 -0.013 0.000 0.790 32 P CB 0.754 32.633 31.700 0.299 0.000 0.951 33 G N 1.441 109.862 108.800 -0.632 0.000 2.387 33 G HA2 0.420 4.380 3.960 0.001 0.000 0.294 33 G HA3 0.420 4.380 3.960 0.001 0.000 0.294 33 G C -3.313 171.203 174.900 -0.640 0.000 1.509 33 G CA -0.879 43.633 45.100 -0.980 0.000 0.806 33 G HN 0.404 nan 8.290 nan 0.000 0.546 34 P HA 0.331 nan 4.420 nan 0.000 0.274 34 P C 0.089 177.310 177.300 -0.131 0.000 1.231 34 P CA -0.124 62.904 63.100 -0.119 0.000 0.790 34 P CB 1.570 33.253 31.700 -0.027 0.000 0.951 35 S N 2.954 118.601 115.700 -0.088 0.000 2.429 35 S HA 0.191 4.661 4.470 0.001 0.000 0.292 35 S C -1.834 172.669 174.600 -0.161 0.000 1.183 35 S CA -1.249 56.870 58.200 -0.136 0.000 1.088 35 S CB -0.855 62.298 63.200 -0.079 0.000 1.018 35 S HN 0.269 nan 8.310 nan 0.000 0.511 36 P HA 0.178 nan 4.420 nan 0.000 0.271 36 P C -1.141 176.066 177.300 -0.156 0.000 1.216 36 P CA -0.533 62.412 63.100 -0.259 0.000 0.771 36 P CB 0.560 31.882 31.700 -0.631 0.000 0.864 37 L N 5.999 127.189 121.223 -0.054 0.000 2.275 37 L HA 0.414 4.755 4.340 0.001 0.000 0.288 37 L C -2.061 174.815 176.870 0.008 0.000 1.046 37 L CA -1.987 52.840 54.840 -0.023 0.000 0.805 37 L CB 0.088 42.149 42.059 0.002 0.000 1.193 37 L HN 0.237 nan 8.230 nan 0.000 0.426 38 P HA -0.005 nan 4.420 nan 0.000 0.261 38 P C 0.637 177.967 177.300 0.050 0.000 1.165 38 P CA 0.570 63.686 63.100 0.027 0.000 0.759 38 P CB 0.499 32.204 31.700 0.008 0.000 0.772 39 V N 1.198 121.161 119.914 0.082 0.000 0.408 39 V HA -0.325 3.796 4.120 0.001 0.000 0.092 39 V C 1.670 177.910 176.094 0.243 0.000 2.672 39 V CA 2.099 64.468 62.300 0.115 0.000 3.778 39 V CB -1.889 29.961 31.823 0.044 0.000 1.040 39 V HN 0.509 nan 8.190 nan 0.000 1.094 40 L N -0.075 121.278 121.223 0.217 0.000 2.354 40 L HA 0.546 4.886 4.340 0.001 0.000 0.212 40 L C 1.792 178.793 176.870 0.218 0.000 1.091 40 L CA 1.077 56.114 54.840 0.327 0.000 0.828 40 L CB -0.235 41.944 42.059 0.200 0.000 0.973 40 L HN 0.880 nan 8.230 nan 0.000 0.461 41 G N 1.444 110.335 108.800 0.152 0.000 2.550 41 G HA2 -0.364 3.596 3.960 0.001 0.000 0.277 41 G HA3 -0.364 3.596 3.960 0.001 0.000 0.277 41 G C 0.113 175.070 174.900 0.096 0.000 1.190 41 G CA 0.379 45.575 45.100 0.159 0.000 0.971 41 G HN 0.494 nan 8.290 nan 0.000 0.559 42 N N 1.033 119.795 118.700 0.104 0.000 2.802 42 N HA 0.300 5.041 4.740 0.001 0.000 0.288 42 N C 1.672 177.221 175.510 0.064 0.000 1.268 42 N CA -0.116 52.971 53.050 0.062 0.000 1.035 42 N CB 0.381 38.903 38.487 0.058 0.000 1.353 42 N HN 0.436 nan 8.380 nan 0.000 0.522 43 L N 0.516 121.796 121.223 0.095 0.000 2.017 43 L HA -0.092 4.248 4.340 0.001 0.000 0.208 43 L C 1.531 178.455 176.870 0.090 0.000 1.073 43 L CA 1.715 56.629 54.840 0.124 0.000 0.745 43 L CB -0.168 42.028 42.059 0.228 0.000 0.894 43 L HN 0.350 nan 8.230 nan 0.000 0.432 44 L N -0.780 120.487 121.223 0.073 0.000 2.633 44 L HA -0.105 4.235 4.340 0.001 0.000 0.235 44 L C 1.710 178.607 176.870 0.045 0.000 1.163 44 L CA 0.159 55.031 54.840 0.054 0.000 0.859 44 L CB -0.396 41.688 42.059 0.042 0.000 0.973 44 L HN 0.396 nan 8.230 nan 0.000 0.451 45 Q N -1.512 118.315 119.800 0.045 0.000 2.353 45 Q HA 0.215 4.555 4.340 0.001 0.000 0.240 45 Q C 0.393 176.412 176.000 0.032 0.000 0.868 45 Q CA 0.284 56.111 55.803 0.040 0.000 0.944 45 Q CB 0.368 29.130 28.738 0.041 0.000 1.104 45 Q HN 0.203 nan 8.270 nan 0.000 0.531 46 M N 1.681 121.297 119.600 0.026 0.000 2.239 46 M HA 0.067 4.547 4.480 0.001 0.000 0.348 46 M C 0.200 176.501 176.300 0.002 0.000 1.239 46 M CA 0.096 55.392 55.300 -0.007 0.000 1.114 46 M CB -0.041 32.544 32.600 -0.025 0.000 1.641 46 M HN 0.145 nan 8.290 nan 0.000 0.453 47 D N 2.641 123.030 120.400 -0.019 0.000 2.264 47 D HA 0.114 4.755 4.640 0.001 0.000 0.249 47 D C 0.982 177.295 176.300 0.023 0.000 1.070 47 D CA -0.297 53.706 54.000 0.005 0.000 0.912 47 D CB 1.404 42.204 40.800 -0.001 0.000 1.193 47 D HN 0.657 nan 8.370 nan 0.000 0.427 48 R N 2.917 123.453 120.500 0.060 0.000 2.143 48 R HA -0.226 4.114 4.340 0.001 0.000 0.239 48 R C 1.225 177.625 176.300 0.166 0.000 1.126 48 R CA 1.665 57.836 56.100 0.118 0.000 0.927 48 R CB -0.195 30.160 30.300 0.092 0.000 0.860 48 R HN 0.385 nan 8.270 nan 0.000 0.433 49 K N 0.694 121.157 120.400 0.105 0.000 3.277 49 K HA 0.042 4.362 4.320 0.001 0.000 0.291 49 K C -0.390 176.238 176.600 0.046 0.000 0.994 49 K CA 0.510 56.863 56.287 0.111 0.000 1.147 49 K CB -0.525 32.018 32.500 0.072 0.000 1.185 49 K HN 0.579 nan 8.250 nan 0.000 0.422 50 G N -0.157 108.626 108.800 -0.029 0.000 2.610 50 G HA2 -0.265 3.695 3.960 0.001 0.000 0.304 50 G HA3 -0.265 3.695 3.960 0.001 0.000 0.304 50 G C 0.227 174.988 174.900 -0.232 0.000 1.309 50 G CA -0.388 44.610 45.100 -0.171 0.000 0.906 50 G HN 0.171 nan 8.290 nan 0.000 0.521 51 L N -0.212 120.849 121.223 -0.271 0.000 2.068 51 L HA 0.162 4.503 4.340 0.001 0.000 0.204 51 L C 3.002 179.450 176.870 -0.702 0.000 1.076 51 L CA 1.425 55.897 54.840 -0.612 0.000 0.753 51 L CB -0.613 41.130 42.059 -0.527 0.000 0.910 51 L HN 0.580 nan 8.230 nan 0.000 0.439 52 L N 0.427 121.605 121.223 -0.076 0.000 1.971 52 L HA -0.272 4.069 4.340 0.001 0.000 0.215 52 L C 2.835 179.724 176.870 0.031 0.000 1.072 52 L CA 1.796 56.716 54.840 0.133 0.000 0.758 52 L CB -0.273 41.900 42.059 0.189 0.000 0.889 52 L HN 0.130 nan 8.230 nan 0.000 0.433 53 R N -0.528 119.969 120.500 -0.004 0.000 2.148 53 R HA -0.117 4.223 4.340 0.001 0.000 0.227 53 R C 2.433 178.722 176.300 -0.018 0.000 1.103 53 R CA 1.596 57.708 56.100 0.019 0.000 0.983 53 R CB -0.811 29.501 30.300 0.019 0.000 0.874 53 R HN 0.568 nan 8.270 nan 0.000 0.451 54 S N -0.615 114.996 115.700 -0.148 0.000 2.348 54 S HA -0.115 4.355 4.470 0.001 0.000 0.221 54 S C 1.512 176.109 174.600 -0.004 0.000 1.033 54 S CA 1.390 59.493 58.200 -0.162 0.000 1.010 54 S CB -0.337 62.642 63.200 -0.368 0.000 0.891 54 S HN 0.356 nan 8.310 nan 0.000 0.442 55 F N 2.128 122.119 119.950 0.068 0.000 2.075 55 F HA 0.046 4.574 4.527 0.000 0.000 0.297 55 F C 2.158 178.075 175.800 0.194 0.000 1.113 55 F CA 0.502 58.619 58.000 0.196 0.000 1.218 55 F CB -1.321 37.807 39.000 0.212 0.000 0.984 55 F HN 0.179 nan 8.300 nan 0.000 0.472 56 L N -0.357 121.077 121.223 0.352 0.000 2.263 56 L HA -0.216 4.124 4.340 0.001 0.000 0.216 56 L C 2.262 179.208 176.870 0.126 0.000 1.111 56 L CA 1.309 56.291 54.840 0.237 0.000 0.773 56 L CB -0.718 41.453 42.059 0.188 0.000 0.906 56 L HN 0.155 nan 8.230 nan 0.000 0.439 57 R N -0.413 120.135 120.500 0.079 0.000 2.276 57 R HA 0.104 4.444 4.340 0.001 0.000 0.196 57 R C 1.910 178.183 176.300 -0.045 0.000 0.961 57 R CA 0.367 56.479 56.100 0.020 0.000 1.024 57 R CB 0.195 30.506 30.300 0.018 0.000 0.940 57 R HN 0.381 nan 8.270 nan 0.000 0.480 58 L N -0.488 120.656 121.223 -0.131 0.000 2.463 58 L HA 0.132 4.473 4.340 0.001 0.000 0.219 58 L C 2.471 178.955 176.870 -0.644 0.000 1.088 58 L CA 0.191 54.807 54.840 -0.373 0.000 0.849 58 L CB -0.147 41.562 42.059 -0.585 0.000 1.012 58 L HN 0.060 nan 8.230 nan 0.000 0.468 59 R N 0.661 120.917 120.500 -0.407 0.000 2.096 59 R HA -0.154 4.186 4.340 0.001 0.000 0.235 59 R C 1.893 178.197 176.300 0.006 0.000 1.127 59 R CA 1.240 57.333 56.100 -0.012 0.000 0.968 59 R CB 0.141 30.624 30.300 0.305 0.000 0.861 59 R HN 0.323 nan 8.270 nan 0.000 0.440 60 E N 1.006 121.189 120.200 -0.029 0.000 1.997 60 E HA -0.255 4.096 4.350 0.001 0.000 0.201 60 E C 1.706 178.257 176.600 -0.082 0.000 1.011 60 E CA 1.226 57.610 56.400 -0.026 0.000 0.847 60 E CB -0.544 29.137 29.700 -0.031 0.000 0.787 60 E HN 0.273 nan 8.360 nan 0.000 0.472 61 K N -0.348 119.953 120.400 -0.166 0.000 2.442 61 K HA -0.151 4.169 4.320 0.001 0.000 0.199 61 K C 0.636 176.905 176.600 -0.551 0.000 1.044 61 K CA 0.997 57.076 56.287 -0.348 0.000 0.941 61 K CB 0.069 32.314 32.500 -0.424 0.000 0.759 61 K HN 0.145 nan 8.250 nan 0.000 0.472 62 Y N -0.950 119.270 120.300 -0.133 0.000 2.610 62 Y HA 0.249 4.800 4.550 0.001 0.000 0.254 62 Y C 0.437 176.373 175.900 0.060 0.000 1.110 62 Y CA 0.155 58.209 58.100 -0.076 0.000 1.238 62 Y CB 1.491 39.841 38.460 -0.183 0.000 1.322 62 Y HN 0.167 nan 8.280 nan 0.000 0.547 63 G N 0.666 109.579 108.800 0.189 0.000 2.781 63 G HA2 -0.284 3.676 3.960 0.001 0.000 0.683 63 G HA3 -0.284 3.676 3.960 0.001 0.000 0.683 63 G C 0.026 175.140 174.900 0.356 0.000 1.390 63 G CA -0.137 45.105 45.100 0.236 0.000 0.850 63 G HN 0.207 nan 8.290 nan 0.000 0.557 64 D N -1.254 119.303 120.400 0.261 0.000 2.280 64 D HA 0.039 4.679 4.640 0.001 0.000 0.206 64 D C 1.304 177.700 176.300 0.160 0.000 0.988 64 D CA 1.984 56.119 54.000 0.224 0.000 0.886 64 D CB 0.070 40.972 40.800 0.171 0.000 0.914 64 D HN 0.558 nan 8.370 nan 0.000 0.473 65 V N 1.075 121.101 119.914 0.186 0.000 2.419 65 V HA 0.374 4.494 4.120 0.001 0.000 0.287 65 V C -0.678 175.437 176.094 0.036 0.000 1.017 65 V CA -0.910 61.404 62.300 0.024 0.000 0.844 65 V CB 0.658 32.572 31.823 0.152 0.000 1.011 65 V HN 0.022 nan 8.190 nan 0.000 0.429 66 F N 1.248 121.129 119.950 -0.116 0.000 2.620 66 F HA 0.884 5.411 4.527 0.000 0.000 0.320 66 F C -0.190 175.464 175.800 -0.245 0.000 1.069 66 F CA -0.999 56.896 58.000 -0.176 0.000 0.953 66 F CB 1.839 40.770 39.000 -0.116 0.000 1.322 66 F HN 0.127 nan 8.300 nan 0.000 0.479 67 T N 2.127 116.665 114.554 -0.027 0.000 2.772 67 T HA 0.554 4.905 4.350 0.001 0.000 0.288 67 T C -1.150 173.555 174.700 0.008 0.000 0.994 67 T CA -0.565 61.482 62.100 -0.089 0.000 0.951 67 T CB 1.286 70.115 68.868 -0.066 0.000 0.933 67 T HN 0.725 nan 8.240 nan 0.000 0.447 68 V N 4.499 124.397 119.914 -0.026 0.000 2.715 68 V HA 0.621 4.741 4.120 0.001 0.000 0.310 68 V C -1.637 174.479 176.094 0.036 0.000 1.054 68 V CA -0.797 61.534 62.300 0.052 0.000 0.928 68 V CB 1.672 33.548 31.823 0.089 0.000 1.007 68 V HN 0.825 nan 8.190 nan 0.000 0.437 69 Y N 5.867 126.112 120.300 -0.093 0.000 2.369 69 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 69 Y C 0.342 176.181 175.900 -0.102 0.000 0.961 69 Y CA -0.661 57.384 58.100 -0.092 0.000 1.186 69 Y CB 1.402 39.822 38.460 -0.066 0.000 1.139 69 Y HN 0.454 nan 8.280 nan 0.000 0.494 70 L N 5.161 126.311 121.223 -0.121 0.000 2.387 70 L HA 0.300 4.640 4.340 0.001 0.000 0.267 70 L C 1.177 177.926 176.870 -0.203 0.000 1.197 70 L CA 0.207 54.940 54.840 -0.178 0.000 1.070 70 L CB -0.608 41.322 42.059 -0.215 0.000 1.349 70 L HN 1.034 nan 8.230 nan 0.000 0.422 71 G N 2.306 111.028 108.800 -0.129 0.000 4.026 71 G HA2 -0.328 3.632 3.960 0.001 0.000 0.309 71 G HA3 -0.328 3.632 3.960 0.001 0.000 0.309 71 G C 0.522 175.466 174.900 0.072 0.000 1.411 71 G CA 0.358 45.423 45.100 -0.058 0.000 1.037 71 G HN 0.476 nan 8.290 nan 0.000 0.687 72 S N 1.423 117.130 115.700 0.012 0.000 2.668 72 S HA 0.519 4.989 4.470 0.001 0.000 0.244 72 S C -0.053 174.520 174.600 -0.046 0.000 1.140 72 S CA 0.341 58.572 58.200 0.051 0.000 1.134 72 S CB 0.338 63.565 63.200 0.046 0.000 0.954 72 S HN 0.965 nan 8.310 nan 0.000 0.490 73 R N 0.778 121.174 120.500 -0.173 0.000 2.549 73 R HA 0.393 4.733 4.340 0.001 0.000 0.291 73 R C -3.636 172.323 176.300 -0.569 0.000 1.164 73 R CA -1.499 54.434 56.100 -0.279 0.000 0.973 73 R CB 1.064 31.261 30.300 -0.171 0.000 1.210 73 R HN -0.057 nan 8.270 nan 0.000 0.422 74 P HA 0.081 nan 4.420 nan 0.000 0.276 74 P C -0.261 176.770 177.300 -0.447 0.000 1.230 74 P CA -0.332 62.179 63.100 -0.982 0.000 0.776 74 P CB 1.676 32.916 31.700 -0.767 0.000 0.888 75 V N 1.325 121.004 119.914 -0.391 0.000 2.686 75 V HA 0.397 4.517 4.120 0.001 0.000 0.306 75 V C -0.478 175.423 176.094 -0.321 0.000 1.065 75 V CA -0.990 61.137 62.300 -0.288 0.000 0.894 75 V CB 1.908 33.509 31.823 -0.369 0.000 1.004 75 V HN 0.179 nan 8.190 nan 0.000 0.424 76 V N 5.691 125.454 119.914 -0.253 0.000 2.353 76 V HA 0.305 4.426 4.120 0.001 0.000 0.264 76 V C 0.424 176.245 176.094 -0.454 0.000 1.049 76 V CA -0.259 61.855 62.300 -0.311 0.000 0.896 76 V CB 1.100 32.802 31.823 -0.202 0.000 1.025 76 V HN 0.780 nan 8.190 nan 0.000 0.475 77 V N 7.153 126.627 119.914 -0.735 0.000 2.530 77 V HA 0.329 4.450 4.120 0.001 0.000 0.282 77 V C 0.117 175.741 176.094 -0.783 0.000 1.048 77 V CA -0.324 61.398 62.300 -0.963 0.000 0.997 77 V CB 1.356 32.175 31.823 -1.674 0.000 0.987 77 V HN 0.613 nan 8.190 nan 0.000 0.477 78 L N 5.010 125.920 121.223 -0.523 0.000 2.294 78 L HA 0.507 4.847 4.340 0.001 0.000 0.283 78 L C -0.680 176.064 176.870 -0.211 0.000 1.015 78 L CA -0.112 54.520 54.840 -0.347 0.000 0.831 78 L CB 1.332 43.184 42.059 -0.345 0.000 1.217 78 L HN 0.657 nan 8.230 nan 0.000 0.420 79 C N 2.311 121.543 119.300 -0.113 0.000 2.456 79 C HA 0.936 5.396 4.460 0.001 0.000 0.325 79 C C 0.580 175.609 174.990 0.065 0.000 1.217 79 C CA -0.873 58.156 59.018 0.019 0.000 1.687 79 C CB 1.019 28.836 27.740 0.128 0.000 2.270 79 C HN 1.037 nan 8.230 nan 0.000 0.499 80 G N 2.531 111.378 108.800 0.079 0.000 3.209 80 G HA2 -0.057 3.904 3.960 0.001 0.000 0.686 80 G HA3 -0.057 3.904 3.960 0.001 0.000 0.686 80 G C 0.134 175.060 174.900 0.045 0.000 1.065 80 G CA -0.166 44.990 45.100 0.094 0.000 0.812 80 G HN 0.808 nan 8.290 nan 0.000 0.573 81 T N 1.495 116.053 114.554 0.007 0.000 2.649 81 T HA -0.204 4.147 4.350 0.001 0.000 0.268 81 T C 1.983 176.628 174.700 -0.092 0.000 1.036 81 T CA 2.201 64.222 62.100 -0.131 0.000 1.157 81 T CB -0.298 68.275 68.868 -0.492 0.000 0.861 81 T HN 0.679 nan 8.240 nan 0.000 0.445 82 D N 1.343 121.744 120.400 0.001 0.000 2.095 82 D HA -0.097 4.543 4.640 0.001 0.000 0.192 82 D C 2.537 178.894 176.300 0.095 0.000 0.990 82 D CA 1.556 55.598 54.000 0.070 0.000 0.836 82 D CB -0.672 40.205 40.800 0.129 0.000 0.979 82 D HN 0.419 nan 8.370 nan 0.000 0.447 83 A N 1.568 124.467 122.820 0.132 0.000 1.917 83 A HA -0.205 4.116 4.320 0.001 0.000 0.219 83 A C 2.242 179.904 177.584 0.129 0.000 1.182 83 A CA 1.305 53.485 52.037 0.238 0.000 0.633 83 A CB -0.720 18.419 19.000 0.232 0.000 0.819 83 A HN 0.201 nan 8.150 nan 0.000 0.448 84 I N -0.415 120.159 120.570 0.007 0.000 2.335 84 I HA -0.243 3.928 4.170 0.001 0.000 0.251 84 I C 2.525 178.619 176.117 -0.037 0.000 1.129 84 I CA 1.607 62.862 61.300 -0.074 0.000 1.402 84 I CB -1.291 36.667 38.000 -0.069 0.000 1.069 84 I HN 0.406 nan 8.210 nan 0.000 0.424 85 R N 0.557 121.071 120.500 0.024 0.000 2.066 85 R HA -0.031 4.309 4.340 0.001 0.000 0.224 85 R C 2.021 178.397 176.300 0.127 0.000 1.122 85 R CA 0.576 56.708 56.100 0.053 0.000 0.974 85 R CB -0.266 30.059 30.300 0.041 0.000 0.871 85 R HN 0.377 nan 8.270 nan 0.000 0.435 86 E N 0.453 120.772 120.200 0.198 0.000 2.333 86 E HA -0.200 4.151 4.350 0.001 0.000 0.200 86 E C 1.505 178.444 176.600 0.565 0.000 1.010 86 E CA 1.108 57.698 56.400 0.316 0.000 0.841 86 E CB 0.075 29.939 29.700 0.273 0.000 0.757 86 E HN 0.367 nan 8.360 nan 0.000 0.508 87 A N 0.111 123.107 122.820 0.294 0.000 1.938 87 A HA 0.113 4.433 4.320 0.001 0.000 0.207 87 A C 1.966 179.643 177.584 0.155 0.000 1.292 87 A CA 0.004 52.040 52.037 -0.002 0.000 0.700 87 A CB -0.104 18.257 19.000 -1.066 0.000 0.947 87 A HN 0.068 nan 8.150 nan 0.000 0.476 88 L N -0.284 120.952 121.223 0.021 0.000 2.162 88 L HA -0.028 4.312 4.340 0.001 0.000 0.205 88 L C 2.374 179.310 176.870 0.110 0.000 1.086 88 L CA 0.540 55.427 54.840 0.079 0.000 0.778 88 L CB -0.311 41.772 42.059 0.039 0.000 0.928 88 L HN 0.218 nan 8.230 nan 0.000 0.446 89 V N -1.026 118.949 119.914 0.101 0.000 2.255 89 V HA -0.128 3.993 4.120 0.001 0.000 0.243 89 V C 0.670 176.831 176.094 0.112 0.000 1.038 89 V CA 1.252 63.609 62.300 0.094 0.000 1.008 89 V CB -0.355 31.516 31.823 0.080 0.000 0.645 89 V HN 0.332 nan 8.190 nan 0.000 0.449 90 D N -0.285 120.201 120.400 0.144 0.000 2.348 90 D HA 0.281 4.921 4.640 0.001 0.000 0.249 90 D C 0.380 176.795 176.300 0.191 0.000 1.110 90 D CA -0.283 53.804 54.000 0.145 0.000 0.967 90 D CB 0.664 41.551 40.800 0.145 0.000 1.139 90 D HN 0.324 nan 8.370 nan 0.000 0.466 91 Q N -0.436 119.446 119.800 0.138 0.000 2.461 91 Q HA -0.293 4.047 4.340 0.001 0.000 0.264 91 Q C 1.008 177.071 176.000 0.104 0.000 1.085 91 Q CA 0.559 56.424 55.803 0.104 0.000 1.006 91 Q CB -1.778 27.042 28.738 0.136 0.000 1.437 91 Q HN 0.597 nan 8.270 nan 0.000 0.514 92 A N 0.288 123.174 122.820 0.110 0.000 2.171 92 A HA -0.302 4.018 4.320 0.001 0.000 0.223 92 A C 1.869 179.497 177.584 0.074 0.000 1.166 92 A CA 2.190 54.289 52.037 0.104 0.000 0.668 92 A CB -0.209 18.841 19.000 0.084 0.000 0.807 92 A HN 0.500 nan 8.150 nan 0.000 0.475 93 E N -0.915 119.305 120.200 0.033 0.000 2.079 93 E HA 0.281 4.631 4.350 0.001 0.000 0.191 93 E C 2.140 178.701 176.600 -0.065 0.000 0.961 93 E CA 1.109 57.514 56.400 0.010 0.000 0.823 93 E CB -0.549 29.153 29.700 0.003 0.000 0.789 93 E HN 0.376 nan 8.360 nan 0.000 0.459 94 A N 0.312 123.037 122.820 -0.158 0.000 1.915 94 A HA -0.186 4.135 4.320 0.001 0.000 0.220 94 A C 0.752 178.073 177.584 -0.438 0.000 1.198 94 A CA 1.503 53.321 52.037 -0.365 0.000 0.647 94 A CB -0.799 17.848 19.000 -0.588 0.000 0.825 94 A HN 0.289 nan 8.150 nan 0.000 0.456 95 F N 0.009 119.893 119.950 -0.109 0.000 2.395 95 F HA 0.397 4.924 4.527 0.000 0.000 0.347 95 F C 1.248 176.843 175.800 -0.342 0.000 1.157 95 F CA 0.104 57.969 58.000 -0.226 0.000 1.272 95 F CB 0.645 39.522 39.000 -0.204 0.000 1.607 95 F HN 0.195 nan 8.300 nan 0.000 0.571 96 S N -1.044 114.545 115.700 -0.185 0.000 2.744 96 S HA 0.301 4.771 4.470 0.001 0.000 0.265 96 S C 0.851 175.235 174.600 -0.360 0.000 1.065 96 S CA -0.025 58.039 58.200 -0.227 0.000 1.191 96 S CB -0.223 63.016 63.200 0.065 0.000 1.150 96 S HN 0.417 nan 8.310 nan 0.000 0.646 97 G N 1.882 110.521 108.800 -0.269 0.000 2.569 97 G HA2 0.496 4.456 3.960 0.001 0.000 0.249 97 G HA3 0.496 4.456 3.960 0.001 0.000 0.249 97 G C -0.330 174.406 174.900 -0.274 0.000 1.216 97 G CA -0.581 44.376 45.100 -0.239 0.000 0.845 97 G HN 0.451 nan 8.290 nan 0.000 0.568 98 R N 0.330 120.674 120.500 -0.260 0.000 2.531 98 R HA 0.525 4.865 4.340 0.001 0.000 0.273 98 R C 1.012 177.280 176.300 -0.052 0.000 1.070 98 R CA 0.362 56.350 56.100 -0.187 0.000 1.112 98 R CB 0.530 30.668 30.300 -0.271 0.000 1.049 98 R HN 0.575 nan 8.270 nan 0.000 0.508 99 G N 1.618 110.403 108.800 -0.026 0.000 2.580 99 G HA2 0.207 4.168 3.960 0.001 0.000 0.225 99 G HA3 0.207 4.168 3.960 0.001 0.000 0.225 99 G C -0.954 174.003 174.900 0.095 0.000 1.521 99 G CA -0.215 44.878 45.100 -0.011 0.000 1.068 99 G HN 0.478 nan 8.290 nan 0.000 0.564 100 K N -0.423 120.031 120.400 0.090 0.000 2.690 100 K HA 0.257 4.577 4.320 0.001 0.000 0.264 100 K C -1.294 175.342 176.600 0.061 0.000 1.040 100 K CA -0.627 55.722 56.287 0.103 0.000 0.946 100 K CB 1.159 33.690 32.500 0.052 0.000 1.268 100 K HN 0.146 nan 8.250 nan 0.000 0.473 101 I N 4.395 124.966 120.570 0.002 0.000 2.308 101 I HA 0.088 4.258 4.170 0.001 0.000 0.293 101 I C 1.543 177.654 176.117 -0.010 0.000 1.078 101 I CA 0.288 61.595 61.300 0.012 0.000 1.292 101 I CB 0.443 38.459 38.000 0.027 0.000 1.423 101 I HN 0.856 nan 8.210 nan 0.000 0.493 102 A N 7.184 130.059 122.820 0.091 0.000 1.870 102 A HA -0.199 4.121 4.320 0.001 0.000 0.219 102 A C 2.234 179.984 177.584 0.276 0.000 1.224 102 A CA 2.382 54.528 52.037 0.180 0.000 0.650 102 A CB -0.812 18.320 19.000 0.221 0.000 0.836 102 A HN 0.539 nan 8.150 nan 0.000 0.454 103 V N -0.128 119.930 119.914 0.240 0.000 2.313 103 V HA -0.318 3.802 4.120 0.001 0.000 0.253 103 V C 2.577 178.682 176.094 0.018 0.000 1.070 103 V CA 2.455 64.777 62.300 0.037 0.000 1.057 103 V CB -1.142 30.687 31.823 0.011 0.000 0.653 103 V HN 0.768 nan 8.190 nan 0.000 0.450 104 V N -2.298 117.631 119.914 0.025 0.000 3.431 104 V HA 0.058 4.179 4.120 0.001 0.000 0.253 104 V C 2.032 178.117 176.094 -0.015 0.000 1.184 104 V CA 1.436 63.744 62.300 0.013 0.000 1.104 104 V CB -0.276 31.614 31.823 0.111 0.000 0.799 104 V HN 0.504 nan 8.190 nan 0.000 0.462 105 D N 2.357 122.715 120.400 -0.071 0.000 2.191 105 D HA -0.185 4.455 4.640 0.001 0.000 0.190 105 D C -0.261 176.067 176.300 0.046 0.000 1.007 105 D CA 2.778 56.749 54.000 -0.047 0.000 0.865 105 D CB -1.253 39.536 40.800 -0.018 0.000 0.929 105 D HN 0.389 nan 8.370 nan 0.000 0.447 106 P HA -0.094 nan 4.420 nan 0.000 0.226 106 P C 1.034 178.432 177.300 0.162 0.000 1.146 106 P CA 0.782 63.961 63.100 0.131 0.000 0.773 106 P CB 0.105 31.890 31.700 0.142 0.000 0.772 107 I N -2.896 117.670 120.570 -0.006 0.000 2.685 107 I HA 0.002 4.173 4.170 0.001 0.000 0.251 107 I C 1.789 177.711 176.117 -0.324 0.000 1.102 107 I CA 1.130 62.263 61.300 -0.278 0.000 1.442 107 I CB -1.102 36.540 38.000 -0.597 0.000 1.194 107 I HN -0.095 nan 8.210 nan 0.000 0.448 108 F N 1.074 121.007 119.950 -0.028 0.000 2.367 108 F HA -0.033 4.495 4.527 0.001 0.000 0.298 108 F C 1.906 177.758 175.800 0.088 0.000 1.094 108 F CA 0.397 58.419 58.000 0.036 0.000 1.409 108 F CB -0.223 38.833 39.000 0.094 0.000 1.064 108 F HN 0.124 nan 8.300 nan 0.000 0.528 109 Q N -0.711 119.213 119.800 0.208 0.000 2.179 109 Q HA -0.286 4.054 4.340 0.001 0.000 0.170 109 Q C 1.502 177.691 176.000 0.314 0.000 2.751 109 Q CA 1.975 57.904 55.803 0.210 0.000 0.600 109 Q CB -1.881 26.938 28.738 0.136 0.000 0.583 109 Q HN 0.603 nan 8.270 nan 0.000 0.584 110 G N -1.610 107.474 108.800 0.473 0.000 4.254 110 G HA2 0.149 4.109 3.960 0.001 0.000 0.221 110 G HA3 0.149 4.109 3.960 0.001 0.000 0.221 110 G C -0.371 174.727 174.900 0.331 0.000 0.838 110 G CA 0.020 45.333 45.100 0.355 0.000 1.093 110 G HN 0.101 nan 8.290 nan 0.000 0.761 111 Y N 0.271 120.691 120.300 0.200 0.000 2.956 111 Y HA 0.761 5.311 4.550 0.000 0.000 0.354 111 Y C 1.518 177.521 175.900 0.173 0.000 1.248 111 Y CA -0.161 58.037 58.100 0.163 0.000 1.158 111 Y CB -0.287 38.230 38.460 0.096 0.000 1.418 111 Y HN 0.950 nan 8.280 nan 0.000 0.763 112 G N -0.242 108.761 108.800 0.338 0.000 2.752 112 G HA2 -0.232 3.729 3.960 0.001 0.000 0.234 112 G HA3 -0.232 3.729 3.960 0.001 0.000 0.234 112 G C 0.340 175.307 174.900 0.113 0.000 1.367 112 G CA 0.006 45.226 45.100 0.201 0.000 0.879 112 G HN 1.125 nan 8.290 nan 0.000 0.563 113 V N -0.381 119.566 119.914 0.056 0.000 3.650 113 V HA 0.311 4.432 4.120 0.001 0.000 0.271 113 V C 2.151 178.228 176.094 -0.029 0.000 1.281 113 V CA 2.025 64.377 62.300 0.087 0.000 1.120 113 V CB -0.145 31.746 31.823 0.114 0.000 0.856 113 V HN 0.610 nan 8.190 nan 0.000 0.443 114 I N -0.514 119.921 120.570 -0.225 0.000 2.962 114 I HA 0.240 4.411 4.170 0.001 0.000 0.246 114 I C 1.331 177.065 176.117 -0.638 0.000 1.091 114 I CA 1.341 62.331 61.300 -0.516 0.000 1.469 114 I CB -0.493 37.020 38.000 -0.812 0.000 1.324 114 I HN 0.197 nan 8.210 nan 0.000 0.461 115 F N 1.658 121.451 119.950 -0.262 0.000 2.676 115 F HA 0.473 5.000 4.527 0.001 0.000 0.300 115 F C 1.021 176.771 175.800 -0.083 0.000 1.160 115 F CA -0.378 57.522 58.000 -0.167 0.000 1.401 115 F CB -1.008 37.917 39.000 -0.124 0.000 1.037 115 F HN -0.097 nan 8.300 nan 0.000 0.522 116 A N -0.019 122.798 122.820 -0.005 0.000 2.252 116 A HA 0.665 4.985 4.320 0.001 0.000 0.305 116 A C 0.213 177.793 177.584 -0.006 0.000 1.097 116 A CA -0.432 51.632 52.037 0.045 0.000 0.849 116 A CB 0.821 19.888 19.000 0.113 0.000 1.142 116 A HN 0.260 nan 8.150 nan 0.000 0.499 117 N N -1.824 116.923 118.700 0.078 0.000 3.387 117 N HA 0.541 5.281 4.740 0.001 0.000 0.322 117 N C 0.626 176.262 175.510 0.210 0.000 1.588 117 N CA 0.286 53.394 53.050 0.098 0.000 0.778 117 N CB 0.866 39.374 38.487 0.036 0.000 1.883 117 N HN 1.245 nan 8.380 nan 0.000 0.628 118 G N 1.115 110.027 108.800 0.187 0.000 2.530 118 G HA2 -0.374 3.586 3.960 0.001 0.000 0.405 118 G HA3 -0.374 3.586 3.960 0.001 0.000 0.405 118 G C 0.901 175.911 174.900 0.184 0.000 1.363 118 G CA 1.372 46.572 45.100 0.166 0.000 0.927 118 G HN 0.708 nan 8.290 nan 0.000 0.525 119 E N -0.088 120.174 120.200 0.103 0.000 2.160 119 E HA -0.170 4.180 4.350 0.001 0.000 0.195 119 E C 2.503 179.159 176.600 0.094 0.000 0.991 119 E CA 2.021 58.462 56.400 0.067 0.000 0.810 119 E CB -0.301 29.427 29.700 0.045 0.000 0.742 119 E HN 0.585 nan 8.360 nan 0.000 0.466 120 R N -0.633 119.938 120.500 0.119 0.000 2.112 120 R HA -0.227 4.113 4.340 0.001 0.000 0.242 120 R C 2.185 178.595 176.300 0.184 0.000 1.137 120 R CA 2.076 58.255 56.100 0.131 0.000 0.944 120 R CB -0.958 29.397 30.300 0.093 0.000 0.857 120 R HN 0.445 nan 8.270 nan 0.000 0.435 121 W N 1.751 123.067 121.300 0.026 0.000 2.388 121 W HA -0.103 4.557 4.660 0.000 0.000 0.294 121 W C 1.819 178.369 176.519 0.052 0.000 1.212 121 W CA 1.304 58.664 57.345 0.025 0.000 1.271 121 W CB -0.306 29.157 29.460 0.006 0.000 1.126 121 W HN 0.025 nan 8.180 nan 0.000 0.535 122 R N 1.089 121.391 120.500 -0.329 0.000 2.127 122 R HA -0.164 4.176 4.340 0.001 0.000 0.228 122 R C 2.637 178.821 176.300 -0.193 0.000 1.125 122 R CA 2.879 58.691 56.100 -0.480 0.000 0.904 122 R CB -1.711 28.429 30.300 -0.267 0.000 0.831 122 R HN 0.204 nan 8.270 nan 0.000 0.431 123 A N 0.650 123.480 122.820 0.017 0.000 1.927 123 A HA -0.197 4.123 4.320 0.001 0.000 0.220 123 A C 2.309 180.070 177.584 0.295 0.000 1.185 123 A CA 1.826 53.997 52.037 0.224 0.000 0.639 123 A CB -0.860 18.399 19.000 0.432 0.000 0.820 123 A HN 0.261 nan 8.150 nan 0.000 0.451 124 L N -1.503 119.806 121.223 0.144 0.000 2.017 124 L HA -0.178 4.162 4.340 0.001 0.000 0.208 124 L C 2.848 179.830 176.870 0.186 0.000 1.073 124 L CA 1.932 56.829 54.840 0.095 0.000 0.745 124 L CB -0.471 41.644 42.059 0.093 0.000 0.894 124 L HN 0.462 nan 8.230 nan 0.000 0.432 125 R N 0.308 120.863 120.500 0.091 0.000 2.090 125 R HA -0.102 4.239 4.340 0.001 0.000 0.228 125 R C 2.396 178.740 176.300 0.072 0.000 1.110 125 R CA 1.039 57.193 56.100 0.091 0.000 0.973 125 R CB 0.037 30.297 30.300 -0.067 0.000 0.869 125 R HN 0.232 nan 8.270 nan 0.000 0.440 126 R N -0.938 119.574 120.500 0.020 0.000 2.189 126 R HA -0.072 4.269 4.340 0.001 0.000 0.218 126 R C 1.754 178.122 176.300 0.115 0.000 1.074 126 R CA 1.026 57.142 56.100 0.028 0.000 0.991 126 R CB -0.147 30.139 30.300 -0.024 0.000 0.883 126 R HN 0.201 nan 8.270 nan 0.000 0.457 127 F N 0.945 120.947 119.950 0.087 0.000 2.188 127 F HA -0.075 4.453 4.527 0.001 0.000 0.289 127 F C 2.298 178.143 175.800 0.075 0.000 1.082 127 F CA 1.278 59.336 58.000 0.098 0.000 1.282 127 F CB -0.533 38.599 39.000 0.219 0.000 1.060 127 F HN -0.061 nan 8.300 nan 0.000 0.493 128 S N 1.115 117.167 115.700 0.586 0.000 2.370 128 S HA -0.245 4.225 4.470 0.001 0.000 0.226 128 S C 2.212 177.011 174.600 0.331 0.000 1.033 128 S CA 1.674 60.224 58.200 0.583 0.000 1.011 128 S CB -1.279 62.218 63.200 0.495 0.000 0.852 128 S HN 0.470 nan 8.310 nan 0.000 0.457 129 L N 1.728 123.072 121.223 0.202 0.000 1.976 129 L HA -0.133 4.207 4.340 0.001 0.000 0.209 129 L C 3.188 180.094 176.870 0.061 0.000 1.071 129 L CA 1.264 56.170 54.840 0.110 0.000 0.746 129 L CB -1.210 40.885 42.059 0.060 0.000 0.890 129 L HN 0.468 nan 8.230 nan 0.000 0.432 130 A N -0.639 122.177 122.820 -0.006 0.000 1.883 130 A HA -0.355 3.965 4.320 0.001 0.000 0.226 130 A C 1.753 179.311 177.584 -0.044 0.000 1.512 130 A CA 2.624 54.607 52.037 -0.090 0.000 0.738 130 A CB -1.469 17.377 19.000 -0.257 0.000 0.848 130 A HN 0.419 nan 8.150 nan 0.000 0.477 131 T N 0.302 114.827 114.554 -0.048 0.000 3.162 131 T HA 0.421 4.771 4.350 0.001 0.000 0.264 131 T C 0.184 175.008 174.700 0.208 0.000 0.959 131 T CA 0.479 62.661 62.100 0.136 0.000 1.118 131 T CB -0.951 68.013 68.868 0.159 0.000 0.979 131 T HN 0.525 nan 8.240 nan 0.000 0.679 132 M N 3.005 122.708 119.600 0.171 0.000 2.363 132 M HA 0.616 5.096 4.480 0.001 0.000 0.331 132 M C 1.563 177.924 176.300 0.102 0.000 1.813 132 M CA -0.773 54.598 55.300 0.118 0.000 1.515 132 M CB -0.392 32.256 32.600 0.080 0.000 2.272 132 M HN 0.046 nan 8.290 nan 0.000 0.852 133 R N 0.754 121.291 120.500 0.062 0.000 2.170 133 R HA -0.140 4.200 4.340 0.001 0.000 0.242 133 R C 1.495 177.838 176.300 0.072 0.000 1.145 133 R CA 2.374 58.503 56.100 0.049 0.000 0.984 133 R CB -1.232 29.083 30.300 0.024 0.000 0.869 133 R HN 0.812 nan 8.270 nan 0.000 0.455 134 D N -0.855 119.596 120.400 0.084 0.000 2.317 134 D HA -0.142 4.498 4.640 0.001 0.000 0.211 134 D C -0.275 176.122 176.300 0.161 0.000 0.966 134 D CA 0.449 54.498 54.000 0.082 0.000 0.876 134 D CB 0.069 40.892 40.800 0.039 0.000 0.927 134 D HN 0.349 nan 8.370 nan 0.000 0.519 135 F N 0.135 120.085 119.950 0.001 0.000 2.578 135 F HA 0.406 4.933 4.527 0.000 0.000 0.314 135 F C 0.677 176.495 175.800 0.030 0.000 1.225 135 F CA -0.646 57.361 58.000 0.012 0.000 1.215 135 F CB 0.524 39.532 39.000 0.013 0.000 1.448 135 F HN -0.167 nan 8.300 nan 0.000 0.548 136 G N 2.979 111.937 108.800 0.263 0.000 4.098 136 G HA2 0.149 4.109 3.960 0.001 0.000 0.300 136 G HA3 0.149 4.109 3.960 0.001 0.000 0.300 136 G C -0.095 174.891 174.900 0.143 0.000 1.187 136 G CA -0.364 44.804 45.100 0.113 0.000 0.964 136 G HN 0.397 nan 8.290 nan 0.000 0.559 137 M N 0.867 120.630 119.600 0.272 0.000 2.240 137 M HA 0.507 4.988 4.480 0.001 0.000 0.317 137 M C 1.464 177.852 176.300 0.147 0.000 1.087 137 M CA 1.781 57.208 55.300 0.211 0.000 1.176 137 M CB 0.850 33.613 32.600 0.272 0.000 1.439 137 M HN 0.550 nan 8.290 nan 0.000 0.452 138 G N 2.330 111.191 108.800 0.103 0.000 4.024 138 G HA2 -0.189 3.772 3.960 0.001 0.000 0.206 138 G HA3 -0.189 3.772 3.960 0.001 0.000 0.206 138 G C -0.530 174.401 174.900 0.053 0.000 1.608 138 G CA -0.170 44.975 45.100 0.075 0.000 1.221 138 G HN 0.583 nan 8.290 nan 0.000 0.623 139 K N 2.011 122.439 120.400 0.048 0.000 2.478 139 K HA 0.614 4.934 4.320 0.001 0.000 0.236 139 K C 0.325 176.945 176.600 0.033 0.000 1.021 139 K CA -0.786 55.523 56.287 0.036 0.000 1.010 139 K CB 1.049 33.569 32.500 0.032 0.000 1.331 139 K HN 0.404 nan 8.250 nan 0.000 0.470 140 R N 1.418 121.938 120.500 0.032 0.000 2.727 140 R HA -0.237 4.104 4.340 0.001 0.000 0.224 140 R C -0.407 175.910 176.300 0.029 0.000 0.789 140 R CA 1.255 57.373 56.100 0.029 0.000 0.532 140 R CB -2.883 27.430 30.300 0.022 0.000 1.130 140 R HN 1.156 nan 8.270 nan 0.000 0.511 141 S N -3.358 112.366 115.700 0.040 0.000 3.662 141 S HA -0.217 4.254 4.470 0.001 0.000 0.787 141 S C 1.180 175.796 174.600 0.027 0.000 1.315 141 S CA 0.073 58.298 58.200 0.042 0.000 1.186 141 S CB -0.459 62.762 63.200 0.035 0.000 0.500 141 S HN 0.146 nan 8.310 nan 0.000 0.528 142 V N 1.617 121.545 119.914 0.023 0.000 2.370 142 V HA -0.281 3.839 4.120 0.001 0.000 0.252 142 V C 2.734 178.824 176.094 -0.005 0.000 1.068 142 V CA 2.954 65.257 62.300 0.005 0.000 1.061 142 V CB -1.753 30.071 31.823 0.001 0.000 0.656 142 V HN 1.114 nan 8.190 nan 0.000 0.455 143 E N 1.130 121.329 120.200 -0.001 0.000 2.409 143 E HA -0.229 4.121 4.350 0.001 0.000 0.198 143 E C 1.838 178.429 176.600 -0.015 0.000 1.024 143 E CA 1.595 57.989 56.400 -0.009 0.000 0.861 143 E CB -0.178 29.525 29.700 0.004 0.000 0.788 143 E HN 0.666 nan 8.360 nan 0.000 0.521 144 E N 0.838 121.035 120.200 -0.005 0.000 2.290 144 E HA 0.078 4.428 4.350 0.001 0.000 0.197 144 E C 1.961 178.559 176.600 -0.003 0.000 0.948 144 E CA 0.528 56.926 56.400 -0.002 0.000 0.895 144 E CB -0.134 29.573 29.700 0.011 0.000 0.865 144 E HN 0.234 nan 8.360 nan 0.000 0.486 145 R N 0.211 120.712 120.500 0.003 0.000 2.193 145 R HA 0.048 4.388 4.340 0.001 0.000 0.229 145 R C 1.530 177.834 176.300 0.008 0.000 1.110 145 R CA 1.226 57.335 56.100 0.014 0.000 0.988 145 R CB -0.157 30.154 30.300 0.017 0.000 0.871 145 R HN 0.289 nan 8.270 nan 0.000 0.458 146 I N -0.049 120.495 120.570 -0.043 0.000 3.226 146 I HA -0.105 4.065 4.170 0.001 0.000 0.277 146 I C 1.655 177.650 176.117 -0.203 0.000 1.243 146 I CA 0.666 61.880 61.300 -0.144 0.000 1.459 146 I CB 0.095 37.963 38.000 -0.220 0.000 1.093 146 I HN 0.247 nan 8.210 nan 0.000 0.453 147 Q N 0.049 119.792 119.800 -0.096 0.000 2.376 147 Q HA -0.106 4.234 4.340 0.001 0.000 0.206 147 Q C 1.771 177.776 176.000 0.008 0.000 0.921 147 Q CA 0.442 56.207 55.803 -0.064 0.000 0.911 147 Q CB 0.315 29.031 28.738 -0.037 0.000 1.032 147 Q HN 0.263 nan 8.270 nan 0.000 0.510 148 E N 1.778 121.994 120.200 0.028 0.000 2.028 148 E HA -0.213 4.138 4.350 0.001 0.000 0.190 148 E C 1.706 178.373 176.600 0.112 0.000 0.984 148 E CA 1.363 57.799 56.400 0.060 0.000 0.800 148 E CB 0.070 29.800 29.700 0.051 0.000 0.758 148 E HN 0.174 nan 8.360 nan 0.000 0.448 149 E N 0.256 120.543 120.200 0.145 0.000 2.058 149 E HA -0.146 4.205 4.350 0.001 0.000 0.194 149 E C 1.872 178.682 176.600 0.350 0.000 0.997 149 E CA 1.744 58.295 56.400 0.251 0.000 0.801 149 E CB -0.649 29.242 29.700 0.318 0.000 0.746 149 E HN 0.307 nan 8.360 nan 0.000 0.450 150 A N 0.785 123.827 122.820 0.371 0.000 1.986 150 A HA -0.249 4.071 4.320 0.001 0.000 0.220 150 A C 2.253 179.973 177.584 0.225 0.000 1.171 150 A CA 1.846 54.136 52.037 0.421 0.000 0.640 150 A CB -0.637 18.464 19.000 0.168 0.000 0.811 150 A HN 0.268 nan 8.150 nan 0.000 0.451 151 R N -0.690 119.903 120.500 0.155 0.000 2.062 151 R HA -0.130 4.210 4.340 0.001 0.000 0.231 151 R C 2.223 178.602 176.300 0.131 0.000 1.136 151 R CA 1.868 58.033 56.100 0.109 0.000 0.948 151 R CB -0.714 29.634 30.300 0.079 0.000 0.845 151 R HN 0.560 nan 8.270 nan 0.000 0.430 152 C N 1.024 120.433 119.300 0.181 0.000 2.398 152 C HA -0.163 4.297 4.460 0.001 0.000 0.276 152 C C 2.608 177.697 174.990 0.166 0.000 1.222 152 C CA 0.684 59.842 59.018 0.234 0.000 1.746 152 C CB -1.221 26.741 27.740 0.371 0.000 2.039 152 C HN 0.614 nan 8.230 nan 0.000 0.470 153 L N 1.481 122.800 121.223 0.159 0.000 2.013 153 L HA -0.133 4.207 4.340 0.001 0.000 0.212 153 L C 2.490 179.348 176.870 -0.019 0.000 1.073 153 L CA 1.996 56.805 54.840 -0.053 0.000 0.753 153 L CB -1.047 41.008 42.059 -0.006 0.000 0.890 153 L HN 0.237 nan 8.230 nan 0.000 0.432 154 V N 0.120 120.100 119.914 0.110 0.000 2.282 154 V HA -0.364 3.756 4.120 0.001 0.000 0.249 154 V C 2.696 178.919 176.094 0.214 0.000 1.057 154 V CA 2.315 64.752 62.300 0.228 0.000 1.032 154 V CB -0.862 31.001 31.823 0.068 0.000 0.645 154 V HN 0.664 nan 8.190 nan 0.000 0.447 155 E N -0.438 119.823 120.200 0.101 0.000 2.204 155 E HA -0.262 4.088 4.350 0.001 0.000 0.194 155 E C 2.155 178.773 176.600 0.030 0.000 0.989 155 E CA 1.183 57.630 56.400 0.078 0.000 0.824 155 E CB 0.094 29.837 29.700 0.072 0.000 0.756 155 E HN 0.657 nan 8.360 nan 0.000 0.477 156 E N 0.702 120.861 120.200 -0.068 0.000 2.046 156 E HA -0.120 4.230 4.350 0.001 0.000 0.190 156 E C 2.051 178.547 176.600 -0.173 0.000 0.982 156 E CA 0.995 57.269 56.400 -0.209 0.000 0.800 156 E CB -0.294 29.030 29.700 -0.628 0.000 0.756 156 E HN 0.287 nan 8.360 nan 0.000 0.449 157 L N 0.273 121.377 121.223 -0.200 0.000 2.131 157 L HA -0.122 4.219 4.340 0.001 0.000 0.210 157 L C 2.589 179.384 176.870 -0.126 0.000 1.092 157 L CA 0.866 55.523 54.840 -0.304 0.000 0.759 157 L CB -0.404 41.169 42.059 -0.810 0.000 0.903 157 L HN 0.092 nan 8.230 nan 0.000 0.435 158 R N 0.812 121.364 120.500 0.087 0.000 2.081 158 R HA -0.100 4.241 4.340 0.001 0.000 0.235 158 R C 1.510 177.845 176.300 0.059 0.000 1.131 158 R CA 1.000 57.192 56.100 0.154 0.000 0.960 158 R CB -0.416 29.984 30.300 0.167 0.000 0.856 158 R HN 0.347 nan 8.270 nan 0.000 0.436 159 K N 1.521 121.934 120.400 0.022 0.000 2.878 159 K HA -0.001 4.319 4.320 0.001 0.000 0.242 159 K C 0.980 177.573 176.600 -0.012 0.000 0.985 159 K CA 0.541 56.834 56.287 0.010 0.000 1.168 159 K CB 0.088 32.593 32.500 0.009 0.000 0.993 159 K HN 0.173 nan 8.250 nan 0.000 0.476 160 S N -0.963 114.725 115.700 -0.020 0.000 2.744 160 S HA 0.080 4.550 4.470 0.001 0.000 0.265 160 S C -0.227 174.361 174.600 -0.021 0.000 1.065 160 S CA -0.611 57.568 58.200 -0.036 0.000 1.191 160 S CB 0.121 63.278 63.200 -0.072 0.000 1.150 160 S HN 0.251 nan 8.310 nan 0.000 0.646 161 K N 2.116 122.519 120.400 0.005 0.000 4.405 161 K HA -0.109 4.211 4.320 0.001 0.000 0.287 161 K C 0.534 177.138 176.600 0.008 0.000 0.905 161 K CA 0.320 56.621 56.287 0.023 0.000 0.867 161 K CB -2.115 30.398 32.500 0.021 0.000 1.652 161 K HN 0.897 nan 8.250 nan 0.000 0.435 162 G N 0.748 109.553 108.800 0.009 0.000 2.088 162 G HA2 -0.034 3.926 3.960 0.001 0.000 0.236 162 G HA3 -0.034 3.926 3.960 0.001 0.000 0.236 162 G C 0.172 175.052 174.900 -0.034 0.000 0.582 162 G CA 0.590 45.685 45.100 -0.009 0.000 1.030 162 G HN 0.810 nan 8.290 nan 0.000 0.395 163 A N 2.401 125.183 122.820 -0.063 0.000 2.423 163 A HA 0.814 5.134 4.320 0.001 0.000 0.304 163 A C 0.326 177.839 177.584 -0.118 0.000 1.104 163 A CA -0.917 51.075 52.037 -0.074 0.000 0.757 163 A CB 1.182 20.146 19.000 -0.059 0.000 1.313 163 A HN 0.694 nan 8.150 nan 0.000 0.423 164 L N 1.120 122.271 121.223 -0.120 0.000 2.485 164 L HA 0.334 4.675 4.340 0.001 0.000 0.275 164 L C -0.506 176.261 176.870 -0.172 0.000 1.207 164 L CA 0.191 54.936 54.840 -0.158 0.000 0.855 164 L CB 0.211 42.193 42.059 -0.128 0.000 1.114 164 L HN 0.748 nan 8.230 nan 0.000 0.485 165 L N 0.491 121.574 121.223 -0.233 0.000 3.079 165 L HA 0.443 4.784 4.340 0.001 0.000 0.278 165 L C -1.093 175.571 176.870 -0.344 0.000 1.026 165 L CA -0.852 53.844 54.840 -0.240 0.000 0.963 165 L CB 1.067 43.007 42.059 -0.198 0.000 1.526 165 L HN 0.394 nan 8.230 nan 0.000 0.397 166 D N 1.027 121.227 120.400 -0.334 0.000 2.454 166 D HA 0.212 4.852 4.640 0.001 0.000 0.225 166 D C 0.158 176.187 176.300 -0.453 0.000 1.081 166 D CA -0.210 53.523 54.000 -0.445 0.000 0.864 166 D CB 0.960 41.547 40.800 -0.355 0.000 1.040 166 D HN 0.734 nan 8.370 nan 0.000 0.517 167 N N 2.711 121.053 118.700 -0.597 0.000 2.609 167 N HA -0.137 4.603 4.740 0.001 0.000 0.190 167 N C 1.091 176.223 175.510 -0.631 0.000 1.157 167 N CA 0.203 52.895 53.050 -0.596 0.000 0.918 167 N CB -0.246 37.725 38.487 -0.861 0.000 0.978 167 N HN 0.262 nan 8.380 nan 0.000 0.448 168 T N 1.954 116.171 114.554 -0.561 0.000 2.597 168 T HA -0.169 4.182 4.350 0.001 0.000 0.267 168 T C 1.844 176.340 174.700 -0.340 0.000 1.053 168 T CA 1.246 63.064 62.100 -0.470 0.000 1.165 168 T CB -0.326 68.126 68.868 -0.692 0.000 0.863 168 T HN 0.134 nan 8.240 nan 0.000 0.427 169 L N 0.370 121.375 121.223 -0.364 0.000 2.201 169 L HA 0.128 4.468 4.340 0.001 0.000 0.212 169 L C 2.170 179.033 176.870 -0.012 0.000 1.105 169 L CA 1.199 55.892 54.840 -0.244 0.000 0.775 169 L CB -0.454 41.467 42.059 -0.231 0.000 0.913 169 L HN 0.267 nan 8.230 nan 0.000 0.440 170 L N -2.381 118.867 121.223 0.041 0.000 2.109 170 L HA -0.167 4.173 4.340 0.001 0.000 0.207 170 L C 2.115 179.194 176.870 0.348 0.000 1.086 170 L CA 0.802 55.756 54.840 0.191 0.000 0.760 170 L CB -0.213 41.921 42.059 0.126 0.000 0.910 170 L HN 0.167 nan 8.230 nan 0.000 0.437 171 F N -0.502 119.472 119.950 0.040 0.000 2.333 171 F HA -0.192 4.336 4.527 0.000 0.000 0.300 171 F C 2.466 178.315 175.800 0.082 0.000 1.083 171 F CA 0.979 59.002 58.000 0.039 0.000 1.395 171 F CB -0.711 38.349 39.000 0.101 0.000 1.056 171 F HN 0.261 nan 8.300 nan 0.000 0.529 172 H N -2.461 116.709 119.070 0.167 0.000 2.563 172 H HA 0.102 4.658 4.556 0.000 0.000 0.264 172 H C 1.988 177.394 175.328 0.131 0.000 0.957 172 H CA 0.654 56.759 56.048 0.095 0.000 1.173 172 H CB 0.369 30.153 29.762 0.036 0.000 1.420 172 H HN 0.100 nan 8.280 nan 0.000 0.551 173 S N 0.820 116.712 115.700 0.320 0.000 2.461 173 S HA -0.032 4.438 4.470 0.001 0.000 0.228 173 S C 2.142 177.012 174.600 0.451 0.000 1.005 173 S CA 0.581 59.089 58.200 0.513 0.000 0.942 173 S CB 0.119 63.666 63.200 0.578 0.000 0.776 173 S HN 0.459 nan 8.310 nan 0.000 0.514 174 I N -0.203 120.521 120.570 0.256 0.000 2.900 174 I HA 0.059 4.230 4.170 0.001 0.000 0.251 174 I C 2.484 178.711 176.117 0.183 0.000 1.102 174 I CA 1.068 62.460 61.300 0.152 0.000 1.457 174 I CB -1.591 36.278 38.000 -0.218 0.000 1.285 174 I HN 0.173 nan 8.210 nan 0.000 0.459 175 T N -1.438 113.167 114.554 0.085 0.000 2.849 175 T HA -0.167 4.183 4.350 0.001 0.000 0.270 175 T C 2.008 176.779 174.700 0.117 0.000 1.066 175 T CA 1.888 64.059 62.100 0.118 0.000 1.130 175 T CB -0.549 68.314 68.868 -0.009 0.000 0.864 175 T HN 0.444 nan 8.240 nan 0.000 0.481 176 S N 0.873 116.680 115.700 0.179 0.000 2.404 176 S HA -0.005 4.466 4.470 0.001 0.000 0.223 176 S C 2.111 176.932 174.600 0.369 0.000 1.040 176 S CA 0.799 59.161 58.200 0.270 0.000 0.957 176 S CB -0.657 62.761 63.200 0.364 0.000 0.826 176 S HN 0.563 nan 8.310 nan 0.000 0.491 177 N N 1.595 120.508 118.700 0.355 0.000 2.061 177 N HA -0.066 4.675 4.740 0.001 0.000 0.193 177 N C 1.625 177.244 175.510 0.181 0.000 1.030 177 N CA 1.734 54.910 53.050 0.209 0.000 0.856 177 N CB -0.348 38.203 38.487 0.108 0.000 1.023 177 N HN 0.298 nan 8.380 nan 0.000 0.424 178 I N 0.828 121.506 120.570 0.181 0.000 2.151 178 I HA -0.245 3.925 4.170 0.001 0.000 0.243 178 I C 2.121 178.290 176.117 0.086 0.000 1.080 178 I CA 1.018 62.397 61.300 0.132 0.000 1.339 178 I CB -1.048 37.042 38.000 0.150 0.000 1.039 178 I HN 0.287 nan 8.210 nan 0.000 0.409 179 I N 0.316 120.944 120.570 0.098 0.000 2.614 179 I HA -0.247 3.923 4.170 0.001 0.000 0.258 179 I C 2.447 178.563 176.117 -0.002 0.000 1.189 179 I CA 1.062 62.385 61.300 0.038 0.000 1.462 179 I CB -0.594 37.434 38.000 0.047 0.000 1.092 179 I HN 0.274 nan 8.210 nan 0.000 0.442 180 C N 0.012 119.376 119.300 0.107 0.000 2.450 180 C HA -0.060 4.401 4.460 0.001 0.000 0.279 180 C C 2.944 177.989 174.990 0.091 0.000 1.335 180 C CA 0.876 59.970 59.018 0.126 0.000 1.749 180 C CB -0.861 27.114 27.740 0.392 0.000 1.963 180 C HN 0.501 nan 8.230 nan 0.000 0.501 181 S N 1.490 117.232 115.700 0.070 0.000 2.370 181 S HA -0.153 4.317 4.470 0.001 0.000 0.226 181 S C 1.502 176.071 174.600 -0.052 0.000 1.033 181 S CA 1.578 59.797 58.200 0.030 0.000 1.011 181 S CB -0.279 62.931 63.200 0.016 0.000 0.852 181 S HN 0.514 nan 8.310 nan 0.000 0.457 182 I N 0.612 121.112 120.570 -0.117 0.000 2.277 182 I HA -0.040 4.130 4.170 0.001 0.000 0.243 182 I C 2.148 178.191 176.117 -0.123 0.000 1.094 182 I CA 0.835 61.994 61.300 -0.235 0.000 1.393 182 I CB -0.526 37.363 38.000 -0.186 0.000 1.078 182 I HN 0.103 nan 8.210 nan 0.000 0.417 183 V N -0.761 119.047 119.914 -0.176 0.000 2.374 183 V HA -0.071 4.050 4.120 0.001 0.000 0.241 183 V C 1.714 177.657 176.094 -0.252 0.000 1.034 183 V CA 1.339 63.458 62.300 -0.301 0.000 1.037 183 V CB -0.487 30.849 31.823 -0.813 0.000 0.682 183 V HN 0.201 nan 8.190 nan 0.000 0.463 184 F N 0.504 120.473 119.950 0.031 0.000 2.765 184 F HA 0.550 5.078 4.527 0.000 0.000 0.302 184 F C 1.664 177.594 175.800 0.217 0.000 1.111 184 F CA 0.378 58.421 58.000 0.072 0.000 1.359 184 F CB -0.215 38.828 39.000 0.071 0.000 1.097 184 F HN 0.281 nan 8.300 nan 0.000 0.577 185 G N 0.311 109.290 108.800 0.299 0.000 4.257 185 G HA2 -0.270 3.690 3.960 0.001 0.000 0.270 185 G HA3 -0.270 3.690 3.960 0.001 0.000 0.270 185 G C 0.528 175.515 174.900 0.145 0.000 1.717 185 G CA -0.025 45.217 45.100 0.237 0.000 1.170 185 G HN 0.312 nan 8.290 nan 0.000 0.642 186 K N 3.209 123.671 120.400 0.105 0.000 2.117 186 K HA 0.561 4.882 4.320 0.001 0.000 0.240 186 K C 0.716 177.313 176.600 -0.004 0.000 1.031 186 K CA 0.084 56.373 56.287 0.004 0.000 0.909 186 K CB 0.611 33.058 32.500 -0.089 0.000 1.097 186 K HN 1.112 nan 8.250 nan 0.000 0.492 187 R N -0.671 119.788 120.500 -0.068 0.000 2.674 187 R HA 0.521 4.861 4.340 0.001 0.000 0.266 187 R C -0.647 175.514 176.300 -0.231 0.000 1.016 187 R CA -0.706 55.372 56.100 -0.036 0.000 1.062 187 R CB 0.471 30.745 30.300 -0.044 0.000 1.142 187 R HN 0.336 nan 8.270 nan 0.000 0.517 188 F N -0.468 119.219 119.950 -0.438 0.000 2.525 188 F HA 0.319 4.846 4.527 0.000 0.000 0.346 188 F C 0.183 175.723 175.800 -0.434 0.000 1.072 188 F CA -0.915 56.785 58.000 -0.501 0.000 1.033 188 F CB 0.989 39.386 39.000 -1.005 0.000 1.324 188 F HN 0.599 nan 8.300 nan 0.000 0.491 189 D N -1.250 119.123 120.400 -0.045 0.000 2.181 189 D HA 0.217 4.857 4.640 0.001 0.000 0.248 189 D C 0.297 176.645 176.300 0.080 0.000 1.020 189 D CA -0.205 53.773 54.000 -0.037 0.000 0.891 189 D CB 0.748 41.580 40.800 0.054 0.000 1.187 189 D HN 0.342 nan 8.370 nan 0.000 0.443 190 Y N 1.352 121.763 120.300 0.186 0.000 2.465 190 Y HA -0.050 4.500 4.550 0.001 0.000 0.289 190 Y C 1.248 177.257 175.900 0.182 0.000 1.150 190 Y CA 0.983 59.207 58.100 0.207 0.000 1.293 190 Y CB 0.040 38.578 38.460 0.131 0.000 0.977 190 Y HN 0.291 nan 8.280 nan 0.000 0.556 191 K N -0.624 119.944 120.400 0.280 0.000 2.478 191 K HA 0.073 4.393 4.320 0.001 0.000 0.205 191 K C -0.501 176.207 176.600 0.180 0.000 1.033 191 K CA -0.084 56.321 56.287 0.196 0.000 1.091 191 K CB 0.479 33.067 32.500 0.145 0.000 0.844 191 K HN -0.057 nan 8.250 nan 0.000 0.507 192 D N 1.261 121.804 120.400 0.238 0.000 2.343 192 D HA 0.069 4.710 4.640 0.001 0.000 0.255 192 D C -1.797 174.652 176.300 0.250 0.000 1.187 192 D CA -2.013 52.133 54.000 0.244 0.000 0.875 192 D CB 1.542 42.531 40.800 0.315 0.000 1.136 192 D HN -0.112 nan 8.370 nan 0.000 0.469 193 P HA -0.174 nan 4.420 nan 0.000 0.215 193 P C 1.578 178.969 177.300 0.151 0.000 1.157 193 P CA 0.807 63.983 63.100 0.127 0.000 0.874 193 P CB 0.291 32.045 31.700 0.090 0.000 0.790 194 V N -1.175 118.868 119.914 0.215 0.000 2.343 194 V HA -0.249 3.872 4.120 0.001 0.000 0.247 194 V C 2.197 178.489 176.094 0.329 0.000 1.051 194 V CA 1.749 64.210 62.300 0.269 0.000 1.036 194 V CB -1.460 30.559 31.823 0.327 0.000 0.654 194 V HN 0.015 nan 8.190 nan 0.000 0.451 195 F N 0.912 120.980 119.950 0.196 0.000 2.039 195 F HA -0.092 4.435 4.527 0.001 0.000 0.294 195 F C 2.108 177.890 175.800 -0.030 0.000 1.130 195 F CA 1.466 59.461 58.000 -0.009 0.000 1.189 195 F CB -0.677 38.355 39.000 0.054 0.000 0.983 195 F HN -0.003 nan 8.300 nan 0.000 0.471 196 L N 0.200 121.377 121.223 -0.077 0.000 2.089 196 L HA -0.301 4.039 4.340 0.001 0.000 0.213 196 L C 2.632 179.376 176.870 -0.209 0.000 1.079 196 L CA 1.763 56.480 54.840 -0.205 0.000 0.758 196 L CB -0.783 41.259 42.059 -0.028 0.000 0.891 196 L HN 0.150 nan 8.230 nan 0.000 0.433 197 R N 0.498 120.931 120.500 -0.111 0.000 2.080 197 R HA -0.176 4.164 4.340 0.001 0.000 0.236 197 R C 2.125 178.283 176.300 -0.237 0.000 1.137 197 R CA 1.810 57.839 56.100 -0.118 0.000 0.943 197 R CB -0.836 29.441 30.300 -0.038 0.000 0.846 197 R HN 0.142 nan 8.270 nan 0.000 0.431 198 L N 0.534 121.583 121.223 -0.291 0.000 1.990 198 L HA -0.210 4.130 4.340 0.001 0.000 0.213 198 L C 2.464 178.866 176.870 -0.781 0.000 1.072 198 L CA 1.915 56.423 54.840 -0.555 0.000 0.755 198 L CB -1.253 40.527 42.059 -0.465 0.000 0.889 198 L HN 0.329 nan 8.230 nan 0.000 0.432 199 L N -0.458 120.427 121.223 -0.565 0.000 2.012 199 L HA -0.278 4.063 4.340 0.001 0.000 0.210 199 L C 2.341 179.089 176.870 -0.202 0.000 1.073 199 L CA 1.747 56.403 54.840 -0.305 0.000 0.748 199 L CB -0.658 41.165 42.059 -0.393 0.000 0.891 199 L HN 0.309 nan 8.230 nan 0.000 0.431 200 D N 0.266 120.527 120.400 -0.231 0.000 2.123 200 D HA -0.200 4.440 4.640 0.001 0.000 0.196 200 D C 2.287 178.552 176.300 -0.058 0.000 0.992 200 D CA 1.272 55.204 54.000 -0.112 0.000 0.833 200 D CB -0.008 40.726 40.800 -0.110 0.000 0.954 200 D HN 0.193 nan 8.370 nan 0.000 0.455 201 L N -0.646 120.445 121.223 -0.220 0.000 2.012 201 L HA -0.162 4.178 4.340 0.001 0.000 0.210 201 L C 2.316 179.111 176.870 -0.124 0.000 1.073 201 L CA 0.809 55.506 54.840 -0.238 0.000 0.748 201 L CB -0.599 41.215 42.059 -0.409 0.000 0.891 201 L HN 0.089 nan 8.230 nan 0.000 0.431 202 F N -0.259 119.673 119.950 -0.029 0.000 2.025 202 F HA -0.308 4.219 4.527 0.000 0.000 0.297 202 F C 2.450 178.420 175.800 0.283 0.000 1.132 202 F CA 1.416 59.507 58.000 0.152 0.000 1.191 202 F CB -1.449 37.692 39.000 0.235 0.000 0.963 202 F HN -0.040 nan 8.300 nan 0.000 0.481 203 F N 1.005 121.125 119.950 0.284 0.000 2.063 203 F HA -0.367 4.160 4.527 0.001 0.000 0.297 203 F C 2.454 178.366 175.800 0.186 0.000 1.099 203 F CA 2.478 60.565 58.000 0.145 0.000 1.220 203 F CB -0.956 37.941 39.000 -0.172 0.000 0.972 203 F HN 0.089 nan 8.300 nan 0.000 0.487 204 Q N -0.687 119.045 119.800 -0.113 0.000 2.137 204 Q HA -0.108 4.232 4.340 0.001 0.000 0.198 204 Q C 2.337 178.288 176.000 -0.082 0.000 0.960 204 Q CA 1.453 57.127 55.803 -0.215 0.000 0.847 204 Q CB -0.144 28.556 28.738 -0.065 0.000 0.915 204 Q HN 0.383 nan 8.270 nan 0.000 0.448 205 S N 0.280 115.997 115.700 0.029 0.000 2.400 205 S HA -0.150 4.321 4.470 0.001 0.000 0.232 205 S C 1.375 176.095 174.600 0.200 0.000 1.025 205 S CA 0.886 59.120 58.200 0.055 0.000 0.993 205 S CB -0.238 62.950 63.200 -0.020 0.000 0.808 205 S HN 0.358 nan 8.310 nan 0.000 0.478 206 F N 2.235 122.268 119.950 0.139 0.000 2.234 206 F HA 0.020 4.548 4.527 0.001 0.000 0.296 206 F C 2.389 178.170 175.800 -0.033 0.000 1.089 206 F CA 0.837 58.919 58.000 0.137 0.000 1.343 206 F CB -0.561 38.508 39.000 0.116 0.000 1.040 206 F HN 0.061 nan 8.300 nan 0.000 0.498 207 S N 0.743 116.345 115.700 -0.163 0.000 2.368 207 S HA -0.097 4.373 4.470 0.001 0.000 0.224 207 S C 2.172 176.655 174.600 -0.196 0.000 1.029 207 S CA 1.243 59.282 58.200 -0.269 0.000 0.988 207 S CB -0.468 62.534 63.200 -0.330 0.000 0.838 207 S HN 0.339 nan 8.310 nan 0.000 0.462 208 L N 0.951 122.094 121.223 -0.133 0.000 2.083 208 L HA -0.055 4.285 4.340 0.001 0.000 0.209 208 L C 2.105 178.922 176.870 -0.088 0.000 1.083 208 L CA 1.119 55.903 54.840 -0.092 0.000 0.752 208 L CB -0.632 41.383 42.059 -0.074 0.000 0.899 208 L HN 0.315 nan 8.230 nan 0.000 0.433 209 I N -0.694 119.818 120.570 -0.096 0.000 2.439 209 I HA -0.186 3.984 4.170 0.001 0.000 0.251 209 I C 2.016 178.043 176.117 -0.150 0.000 1.139 209 I CA 0.959 62.210 61.300 -0.081 0.000 1.438 209 I CB -0.106 37.889 38.000 -0.008 0.000 1.085 209 I HN 0.141 nan 8.210 nan 0.000 0.427 210 S N 0.364 115.895 115.700 -0.282 0.000 2.593 210 S HA 0.043 4.513 4.470 0.001 0.000 0.217 210 S C 1.121 175.631 174.600 -0.151 0.000 0.966 210 S CA 0.037 58.061 58.200 -0.295 0.000 0.914 210 S CB -0.324 62.584 63.200 -0.487 0.000 0.776 210 S HN 0.550 nan 8.310 nan 0.000 0.523 211 S N 1.244 116.888 115.700 -0.093 0.000 2.647 211 S HA 0.228 4.698 4.470 0.001 0.000 0.251 211 S C 0.748 175.387 174.600 0.065 0.000 1.320 211 S CA -0.299 57.899 58.200 -0.003 0.000 0.968 211 S CB -0.135 63.073 63.200 0.013 0.000 1.005 211 S HN 0.250 nan 8.310 nan 0.000 0.576 212 F N 0.286 120.227 119.950 -0.015 0.000 2.437 212 F HA 0.226 4.753 4.527 0.000 0.000 0.288 212 F C 2.678 178.503 175.800 0.041 0.000 1.085 212 F CA 0.995 59.002 58.000 0.012 0.000 1.430 212 F CB -0.721 38.284 39.000 0.008 0.000 1.120 212 F HN 0.591 nan 8.300 nan 0.000 0.556 213 S N -1.019 114.902 115.700 0.368 0.000 2.500 213 S HA -0.118 4.352 4.470 0.001 0.000 0.239 213 S C 2.077 176.790 174.600 0.188 0.000 0.989 213 S CA 1.485 59.855 58.200 0.283 0.000 0.951 213 S CB -0.481 62.818 63.200 0.165 0.000 0.759 213 S HN 0.392 nan 8.310 nan 0.000 0.523 214 S N 0.458 116.222 115.700 0.107 0.000 2.439 214 S HA 0.143 4.613 4.470 0.001 0.000 0.224 214 S C 1.880 176.548 174.600 0.113 0.000 1.029 214 S CA 0.254 58.504 58.200 0.084 0.000 0.946 214 S CB -0.055 63.155 63.200 0.018 0.000 0.797 214 S HN 0.610 nan 8.310 nan 0.000 0.504 215 Q N 0.079 119.877 119.800 -0.003 0.000 2.123 215 Q HA 0.101 4.441 4.340 0.001 0.000 0.196 215 Q C 2.026 177.963 176.000 -0.105 0.000 0.958 215 Q CA 0.826 56.582 55.803 -0.079 0.000 0.841 215 Q CB -0.181 28.419 28.738 -0.231 0.000 0.915 215 Q HN 0.285 nan 8.270 nan 0.000 0.455 216 V N 0.496 120.340 119.914 -0.116 0.000 2.913 216 V HA -0.177 3.944 4.120 0.001 0.000 0.260 216 V C 1.515 177.715 176.094 0.176 0.000 1.098 216 V CA 1.168 63.487 62.300 0.032 0.000 1.121 216 V CB -0.347 31.612 31.823 0.227 0.000 0.714 216 V HN 0.314 nan 8.190 nan 0.000 0.487 217 F N 0.928 120.896 119.950 0.028 0.000 2.335 217 F HA 0.025 4.552 4.527 0.000 0.000 0.296 217 F C 2.121 177.900 175.800 -0.036 0.000 1.091 217 F CA 1.694 59.713 58.000 0.031 0.000 1.399 217 F CB -0.044 38.975 39.000 0.031 0.000 1.067 217 F HN 0.210 nan 8.300 nan 0.000 0.520 218 E N 0.786 121.010 120.200 0.041 0.000 2.048 218 E HA -0.239 4.111 4.350 0.001 0.000 0.202 218 E C 1.967 178.406 176.600 -0.268 0.000 1.021 218 E CA 2.168 58.529 56.400 -0.065 0.000 0.825 218 E CB -0.642 29.049 29.700 -0.014 0.000 0.756 218 E HN 0.344 nan 8.360 nan 0.000 0.454 219 L N -0.912 120.052 121.223 -0.432 0.000 2.083 219 L HA -0.080 4.260 4.340 0.001 0.000 0.209 219 L C 1.000 177.249 176.870 -1.035 0.000 1.083 219 L CA 1.402 55.728 54.840 -0.855 0.000 0.752 219 L CB -0.257 41.005 42.059 -1.327 0.000 0.899 219 L HN 0.158 nan 8.230 nan 0.000 0.433 220 F N -2.500 117.371 119.950 -0.131 0.000 2.841 220 F HA 0.294 4.822 4.527 0.001 0.000 0.358 220 F C 1.725 177.312 175.800 -0.354 0.000 1.261 220 F CA -0.387 57.547 58.000 -0.111 0.000 1.233 220 F CB -0.900 38.155 39.000 0.091 0.000 1.008 220 F HN -0.218 nan 8.300 nan 0.000 0.507 221 S N 1.178 116.513 115.700 -0.608 0.000 2.427 221 S HA -0.284 4.186 4.470 0.001 0.000 0.231 221 S C 2.561 176.752 174.600 -0.682 0.000 1.045 221 S CA 2.207 59.649 58.200 -1.264 0.000 1.154 221 S CB -0.992 61.642 63.200 -0.942 0.000 1.093 221 S HN 0.649 nan 8.310 nan 0.000 0.422 222 G N 0.580 109.167 108.800 -0.355 0.000 2.550 222 G HA2 -0.282 3.678 3.960 0.001 0.000 0.222 222 G HA3 -0.282 3.678 3.960 0.001 0.000 0.222 222 G C 1.127 175.863 174.900 -0.273 0.000 1.113 222 G CA 1.109 46.050 45.100 -0.264 0.000 0.748 222 G HN 0.508 nan 8.290 nan 0.000 0.585 223 F N 1.332 121.125 119.950 -0.261 0.000 2.009 223 F HA 0.059 4.586 4.527 0.000 0.000 0.293 223 F C 1.874 177.619 175.800 -0.092 0.000 1.156 223 F CA 0.812 58.742 58.000 -0.118 0.000 1.168 223 F CB -0.077 38.935 39.000 0.020 0.000 0.981 223 F HN 0.071 nan 8.300 nan 0.000 0.475 224 L N 0.947 122.044 121.223 -0.210 0.000 2.919 224 L HA 0.204 4.544 4.340 0.001 0.000 0.242 224 L C 0.595 177.469 176.870 0.007 0.000 1.366 224 L CA -0.082 54.702 54.840 -0.093 0.000 1.212 224 L CB -0.608 41.394 42.059 -0.095 0.000 1.604 224 L HN 0.287 nan 8.230 nan 0.000 0.433 225 K N -1.733 118.517 120.400 -0.250 0.000 2.373 225 K HA 0.111 4.432 4.320 0.001 0.000 0.200 225 K C 0.908 177.442 176.600 -0.109 0.000 1.054 225 K CA -0.187 55.920 56.287 -0.300 0.000 1.065 225 K CB -0.105 32.190 32.500 -0.341 0.000 0.886 225 K HN 0.408 nan 8.250 nan 0.000 0.546 226 Y N 0.423 120.606 120.300 -0.194 0.000 2.523 226 Y HA 0.220 4.771 4.550 0.001 0.000 0.279 226 Y C 0.133 175.650 175.900 -0.638 0.000 1.139 226 Y CA -0.768 57.047 58.100 -0.475 0.000 1.296 226 Y CB 0.319 38.335 38.460 -0.740 0.000 1.045 226 Y HN -0.119 nan 8.280 nan 0.000 0.538 227 F N 0.638 120.717 119.950 0.214 0.000 2.575 227 F HA 0.447 4.974 4.527 0.000 0.000 0.330 227 F C -2.156 173.743 175.800 0.165 0.000 1.056 227 F CA -3.365 54.717 58.000 0.136 0.000 0.964 227 F CB 0.287 39.314 39.000 0.045 0.000 1.258 227 F HN -0.314 nan 8.300 nan 0.000 0.484 228 P HA 0.493 nan 4.420 nan 0.000 0.272 228 P C -0.437 176.875 177.300 0.021 0.000 1.240 228 P CA -0.013 63.115 63.100 0.046 0.000 0.791 228 P CB 1.402 33.117 31.700 0.025 0.000 0.978 229 G N -0.586 108.121 108.800 -0.155 0.000 2.315 229 G HA2 0.228 4.188 3.960 0.001 0.000 0.294 229 G HA3 0.228 4.188 3.960 0.001 0.000 0.294 229 G C 0.589 175.354 174.900 -0.224 0.000 1.300 229 G CA 0.100 45.142 45.100 -0.097 0.000 0.843 229 G HN 0.482 nan 8.290 nan 0.000 0.527 230 T N -1.987 112.493 114.554 -0.123 0.000 2.929 230 T HA -0.171 4.179 4.350 0.001 0.000 0.271 230 T C 2.024 176.597 174.700 -0.211 0.000 1.085 230 T CA 2.424 64.443 62.100 -0.135 0.000 1.125 230 T CB -0.515 68.315 68.868 -0.064 0.000 0.874 230 T HN 1.227 nan 8.240 nan 0.000 0.494 231 H N 1.099 120.010 119.070 -0.265 0.000 2.489 231 H HA 0.073 4.629 4.556 0.000 0.000 0.295 231 H C 2.260 177.395 175.328 -0.321 0.000 1.082 231 H CA 1.576 57.314 56.048 -0.518 0.000 1.295 231 H CB -0.397 28.689 29.762 -1.126 0.000 1.380 231 H HN 0.397 nan 8.280 nan 0.000 0.548 232 R N -0.726 119.328 120.500 -0.742 0.000 2.237 232 R HA 0.013 4.353 4.340 0.001 0.000 0.195 232 R C 2.041 178.246 176.300 -0.158 0.000 0.956 232 R CA 0.618 56.461 56.100 -0.428 0.000 1.029 232 R CB 0.228 30.192 30.300 -0.561 0.000 0.972 232 R HN 0.371 nan 8.270 nan 0.000 0.493 233 Q N 0.924 120.621 119.800 -0.171 0.000 2.123 233 Q HA -0.022 4.318 4.340 0.001 0.000 0.199 233 Q C 1.606 177.562 176.000 -0.073 0.000 0.966 233 Q CA 1.586 57.329 55.803 -0.100 0.000 0.845 233 Q CB -0.063 28.612 28.738 -0.104 0.000 0.907 233 Q HN 0.388 nan 8.270 nan 0.000 0.439 234 I N -0.233 120.290 120.570 -0.078 0.000 2.226 234 I HA -0.253 3.917 4.170 0.001 0.000 0.245 234 I C 1.962 178.045 176.117 -0.057 0.000 1.100 234 I CA 1.309 62.567 61.300 -0.070 0.000 1.374 234 I CB -0.470 37.491 38.000 -0.065 0.000 1.057 234 I HN 0.251 nan 8.210 nan 0.000 0.413 235 Y N 1.926 122.142 120.300 -0.139 0.000 2.256 235 Y HA -0.273 4.278 4.550 0.001 0.000 0.288 235 Y C 2.730 178.552 175.900 -0.131 0.000 1.155 235 Y CA 1.650 59.671 58.100 -0.131 0.000 1.203 235 Y CB -0.243 38.160 38.460 -0.095 0.000 0.980 235 Y HN 0.008 nan 8.280 nan 0.000 0.530 236 R N -0.021 120.474 120.500 -0.009 0.000 2.119 236 R HA -0.107 4.233 4.340 0.001 0.000 0.222 236 R C 1.582 177.790 176.300 -0.153 0.000 1.088 236 R CA 1.428 57.486 56.100 -0.070 0.000 0.984 236 R CB -0.126 30.164 30.300 -0.015 0.000 0.884 236 R HN 0.332 nan 8.270 nan 0.000 0.447 237 N N 0.842 119.443 118.700 -0.165 0.000 2.207 237 N HA -0.092 4.648 4.740 0.001 0.000 0.182 237 N C 1.829 177.191 175.510 -0.247 0.000 1.020 237 N CA 1.028 53.962 53.050 -0.193 0.000 0.858 237 N CB -0.160 38.216 38.487 -0.186 0.000 0.991 237 N HN 0.248 nan 8.380 nan 0.000 0.427 238 L N 0.847 121.893 121.223 -0.295 0.000 2.131 238 L HA -0.114 4.227 4.340 0.001 0.000 0.210 238 L C 2.381 179.062 176.870 -0.315 0.000 1.092 238 L CA 0.942 55.581 54.840 -0.336 0.000 0.759 238 L CB -0.377 41.428 42.059 -0.423 0.000 0.903 238 L HN 0.117 nan 8.230 nan 0.000 0.435 239 Q N 0.333 119.923 119.800 -0.350 0.000 1.990 239 Q HA -0.242 4.098 4.340 0.001 0.000 0.200 239 Q C 2.071 177.972 176.000 -0.166 0.000 0.980 239 Q CA 1.677 57.302 55.803 -0.296 0.000 0.832 239 Q CB -0.235 28.317 28.738 -0.310 0.000 0.897 239 Q HN 0.535 nan 8.270 nan 0.000 0.427 240 E N 0.287 120.402 120.200 -0.142 0.000 2.114 240 E HA -0.206 4.144 4.350 0.001 0.000 0.199 240 E C 2.004 178.580 176.600 -0.039 0.000 1.008 240 E CA 1.262 57.612 56.400 -0.084 0.000 0.810 240 E CB -0.126 29.517 29.700 -0.095 0.000 0.739 240 E HN 0.341 nan 8.360 nan 0.000 0.456 241 I N 1.005 121.529 120.570 -0.076 0.000 2.233 241 I HA -0.227 3.943 4.170 0.001 0.000 0.243 241 I C 2.036 178.199 176.117 0.077 0.000 1.093 241 I CA 0.715 62.017 61.300 0.002 0.000 1.380 241 I CB -0.438 37.526 38.000 -0.060 0.000 1.067 241 I HN 0.078 nan 8.210 nan 0.000 0.413 242 N N 0.533 119.223 118.700 -0.016 0.000 2.513 242 N HA -0.116 4.625 4.740 0.001 0.000 0.187 242 N C 1.631 177.147 175.510 0.011 0.000 1.056 242 N CA 1.260 54.300 53.050 -0.017 0.000 0.907 242 N CB -0.289 38.128 38.487 -0.116 0.000 0.954 242 N HN 0.399 nan 8.380 nan 0.000 0.445 243 T N -0.194 114.373 114.554 0.021 0.000 2.939 243 T HA 0.025 4.375 4.350 0.001 0.000 0.254 243 T C 1.495 176.226 174.700 0.052 0.000 1.041 243 T CA -0.048 62.062 62.100 0.017 0.000 1.142 243 T CB -0.165 68.698 68.868 -0.007 0.000 0.874 243 T HN 0.136 nan 8.240 nan 0.000 0.452 244 F N 2.164 122.076 119.950 -0.063 0.000 2.102 244 F HA -0.004 4.524 4.527 0.000 0.000 0.298 244 F C 1.890 177.603 175.800 -0.145 0.000 1.105 244 F CA 0.879 58.823 58.000 -0.094 0.000 1.239 244 F CB -0.566 38.384 39.000 -0.083 0.000 0.991 244 F HN 0.070 nan 8.300 nan 0.000 0.474 245 I N -0.016 120.732 120.570 0.297 0.000 2.179 245 I HA -0.244 3.926 4.170 0.001 0.000 0.242 245 I C 2.783 178.950 176.117 0.083 0.000 1.088 245 I CA 1.430 62.844 61.300 0.190 0.000 1.357 245 I CB -1.416 36.704 38.000 0.200 0.000 1.051 245 I HN 0.295 nan 8.210 nan 0.000 0.409 246 G N 1.020 109.855 108.800 0.058 0.000 2.513 246 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 246 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 246 G C 1.482 176.404 174.900 0.037 0.000 1.160 246 G CA 1.156 46.289 45.100 0.055 0.000 0.767 246 G HN 0.632 nan 8.290 nan 0.000 0.571 247 Q N -0.463 119.324 119.800 -0.022 0.000 2.432 247 Q HA 0.208 4.548 4.340 0.001 0.000 0.205 247 Q C 2.245 178.202 176.000 -0.070 0.000 0.945 247 Q CA 1.242 57.014 55.803 -0.052 0.000 0.924 247 Q CB -0.098 28.578 28.738 -0.102 0.000 1.016 247 Q HN 0.376 nan 8.270 nan 0.000 0.503 248 S N 0.045 115.686 115.700 -0.099 0.000 2.414 248 S HA -0.029 4.442 4.470 0.001 0.000 0.227 248 S C 1.814 176.401 174.600 -0.021 0.000 1.022 248 S CA 0.615 58.753 58.200 -0.104 0.000 0.958 248 S CB -0.032 63.067 63.200 -0.168 0.000 0.797 248 S HN 0.335 nan 8.310 nan 0.000 0.493 249 V N 2.029 121.955 119.914 0.022 0.000 2.358 249 V HA -0.049 4.071 4.120 0.001 0.000 0.246 249 V C 2.674 178.862 176.094 0.155 0.000 1.047 249 V CA 1.599 63.950 62.300 0.086 0.000 1.035 249 V CB -0.540 31.359 31.823 0.126 0.000 0.658 249 V HN 0.424 nan 8.190 nan 0.000 0.452 250 E N 0.495 120.762 120.200 0.111 0.000 2.160 250 E HA -0.203 4.147 4.350 0.001 0.000 0.195 250 E C 2.058 178.726 176.600 0.113 0.000 0.991 250 E CA 1.071 57.529 56.400 0.097 0.000 0.810 250 E CB -0.208 29.524 29.700 0.053 0.000 0.742 250 E HN 0.585 nan 8.360 nan 0.000 0.466 251 K N -0.335 120.148 120.400 0.139 0.000 2.525 251 K HA -0.031 4.289 4.320 0.001 0.000 0.192 251 K C 1.093 177.823 176.600 0.216 0.000 1.029 251 K CA 0.399 56.773 56.287 0.145 0.000 1.029 251 K CB 0.118 32.691 32.500 0.121 0.000 0.814 251 K HN 0.122 nan 8.250 nan 0.000 0.503 252 H N -0.807 118.309 119.070 0.076 0.000 2.855 252 H HA 0.163 4.720 4.556 0.001 0.000 0.259 252 H C 1.615 177.004 175.328 0.102 0.000 0.972 252 H CA 0.286 56.397 56.048 0.104 0.000 1.213 252 H CB 0.591 30.442 29.762 0.149 0.000 1.451 252 H HN -0.036 nan 8.280 nan 0.000 0.484 253 R N 0.369 120.993 120.500 0.207 0.000 2.223 253 R HA 0.201 4.541 4.340 0.001 0.000 0.198 253 R C 1.233 177.590 176.300 0.096 0.000 0.984 253 R CA 0.764 56.952 56.100 0.148 0.000 1.018 253 R CB 0.258 30.640 30.300 0.137 0.000 0.945 253 R HN 0.199 nan 8.270 nan 0.000 0.479 254 A N 0.308 123.177 122.820 0.082 0.000 2.278 254 A HA 0.034 4.354 4.320 0.001 0.000 0.212 254 A C 0.911 178.515 177.584 0.033 0.000 1.213 254 A CA 0.944 53.011 52.037 0.050 0.000 0.840 254 A CB 0.043 19.067 19.000 0.041 0.000 0.866 254 A HN 0.448 nan 8.150 nan 0.000 0.489 255 T N -4.023 110.551 114.554 0.033 0.000 3.407 255 T HA 0.259 4.610 4.350 0.001 0.000 0.308 255 T C -0.054 174.654 174.700 0.013 0.000 0.919 255 T CA -0.406 61.698 62.100 0.006 0.000 0.960 255 T CB -0.765 68.086 68.868 -0.029 0.000 1.193 255 T HN 0.125 nan 8.240 nan 0.000 0.568 256 L N 3.227 124.477 121.223 0.046 0.000 2.601 256 L HA 0.451 4.792 4.340 0.001 0.000 0.277 256 L C -0.400 176.497 176.870 0.046 0.000 1.219 256 L CA 0.671 55.550 54.840 0.065 0.000 0.915 256 L CB 0.174 42.290 42.059 0.095 0.000 1.160 256 L HN 0.359 nan 8.230 nan 0.000 0.494 257 D N 6.264 126.690 120.400 0.043 0.000 2.420 257 D HA 0.420 5.060 4.640 0.001 0.000 0.255 257 D C -1.994 174.326 176.300 0.033 0.000 1.185 257 D CA -1.786 52.232 54.000 0.030 0.000 0.904 257 D CB 1.628 42.438 40.800 0.018 0.000 1.102 257 D HN 0.310 nan 8.370 nan 0.000 0.534 258 P HA -0.129 nan 4.420 nan 0.000 0.217 258 P C 0.864 178.168 177.300 0.007 0.000 1.148 258 P CA 0.890 64.005 63.100 0.025 0.000 0.828 258 P CB 0.320 32.033 31.700 0.022 0.000 0.783 259 S N -1.950 113.752 115.700 0.003 0.000 2.607 259 S HA 0.005 4.476 4.470 0.001 0.000 0.224 259 S C 0.791 175.385 174.600 -0.011 0.000 0.969 259 S CA 0.275 58.471 58.200 -0.007 0.000 0.927 259 S CB -0.620 62.577 63.200 -0.005 0.000 0.772 259 S HN 0.162 nan 8.310 nan 0.000 0.533 260 N N 1.277 119.976 118.700 -0.001 0.000 2.976 260 N HA 0.123 4.863 4.740 0.001 0.000 0.220 260 N C -3.475 172.049 175.510 0.023 0.000 1.428 260 N CA -0.921 52.129 53.050 0.001 0.000 0.748 260 N CB 1.379 39.870 38.487 0.006 0.000 1.484 260 N HN -0.023 nan 8.380 nan 0.000 0.578 261 P HA 0.246 nan 4.420 nan 0.000 0.280 261 P C 0.444 177.826 177.300 0.137 0.000 1.300 261 P CA -0.170 62.975 63.100 0.074 0.000 0.785 261 P CB 1.332 33.055 31.700 0.039 0.000 0.874 262 R N 2.434 123.043 120.500 0.182 0.000 2.062 262 R HA -0.060 4.280 4.340 0.001 0.000 0.231 262 R C 0.586 177.132 176.300 0.411 0.000 1.136 262 R CA 1.836 58.079 56.100 0.237 0.000 0.948 262 R CB -0.199 30.188 30.300 0.144 0.000 0.845 262 R HN 0.616 nan 8.270 nan 0.000 0.430 263 D N -2.985 117.670 120.400 0.426 0.000 2.636 263 D HA 0.043 4.683 4.640 0.001 0.000 0.275 263 D C 0.136 176.736 176.300 0.499 0.000 1.130 263 D CA -0.826 53.431 54.000 0.430 0.000 1.031 263 D CB -0.074 40.914 40.800 0.314 0.000 1.451 263 D HN -0.153 nan 8.370 nan 0.000 0.505 264 F N 0.318 120.420 119.950 0.253 0.000 2.167 264 F HA -0.247 4.280 4.527 0.000 0.000 0.301 264 F C 1.527 177.520 175.800 0.321 0.000 1.066 264 F CA 1.658 59.835 58.000 0.295 0.000 1.285 264 F CB -0.306 38.763 39.000 0.116 0.000 1.032 264 F HN 0.397 nan 8.300 nan 0.000 0.495 265 I N -0.128 120.765 120.570 0.538 0.000 2.090 265 I HA -0.347 3.823 4.170 0.001 0.000 0.236 265 I C 2.099 178.473 176.117 0.429 0.000 1.064 265 I CA 1.965 63.522 61.300 0.429 0.000 1.324 265 I CB -0.782 37.377 38.000 0.265 0.000 1.044 265 I HN 0.007 nan 8.210 nan 0.000 0.399 266 D N 0.742 121.391 120.400 0.415 0.000 2.133 266 D HA -0.186 4.455 4.640 0.001 0.000 0.192 266 D C 2.163 178.636 176.300 0.288 0.000 1.001 266 D CA 1.409 55.599 54.000 0.318 0.000 0.844 266 D CB -0.396 40.558 40.800 0.257 0.000 0.944 266 D HN 0.108 nan 8.370 nan 0.000 0.447 267 V N -0.158 119.936 119.914 0.299 0.000 2.568 267 V HA -0.265 3.856 4.120 0.001 0.000 0.253 267 V C 1.824 178.166 176.094 0.413 0.000 1.072 267 V CA 1.426 63.887 62.300 0.269 0.000 1.084 267 V CB -0.561 31.389 31.823 0.211 0.000 0.676 267 V HN 0.274 nan 8.190 nan 0.000 0.469 268 Y N -0.440 120.022 120.300 0.271 0.000 2.343 268 Y HA 0.114 4.665 4.550 0.000 0.000 0.294 268 Y C 2.126 178.146 175.900 0.200 0.000 1.122 268 Y CA 0.766 58.974 58.100 0.179 0.000 1.173 268 Y CB -0.057 38.467 38.460 0.108 0.000 1.077 268 Y HN 0.073 nan 8.280 nan 0.000 0.542 269 L N -0.485 121.009 121.223 0.451 0.000 1.956 269 L HA -0.323 4.017 4.340 0.001 0.000 0.216 269 L C 2.369 179.390 176.870 0.251 0.000 1.073 269 L CA 1.850 56.892 54.840 0.337 0.000 0.762 269 L CB -0.932 41.292 42.059 0.275 0.000 0.889 269 L HN 0.238 nan 8.230 nan 0.000 0.433 270 L N -0.718 120.627 121.223 0.204 0.000 2.012 270 L HA -0.231 4.110 4.340 0.001 0.000 0.210 270 L C 2.720 179.660 176.870 0.116 0.000 1.073 270 L CA 1.094 56.016 54.840 0.137 0.000 0.748 270 L CB -0.541 41.582 42.059 0.106 0.000 0.891 270 L HN 0.254 nan 8.230 nan 0.000 0.431 271 R N -0.096 120.483 120.500 0.133 0.000 2.316 271 R HA -0.167 4.173 4.340 0.001 0.000 0.232 271 R C 1.858 178.190 176.300 0.052 0.000 1.137 271 R CA 1.460 57.608 56.100 0.082 0.000 1.012 271 R CB -0.133 30.269 30.300 0.170 0.000 0.859 271 R HN 0.256 nan 8.270 nan 0.000 0.474 272 M N -0.851 118.828 119.600 0.131 0.000 2.429 272 M HA 0.101 4.581 4.480 0.001 0.000 0.265 272 M C 1.836 178.206 176.300 0.116 0.000 1.120 272 M CA 1.100 56.499 55.300 0.165 0.000 1.173 272 M CB -0.852 31.917 32.600 0.283 0.000 1.343 272 M HN 0.052 nan 8.290 nan 0.000 0.464 273 E N 1.357 121.624 120.200 0.110 0.000 2.085 273 E HA -0.160 4.191 4.350 0.001 0.000 0.194 273 E C 1.292 177.922 176.600 0.050 0.000 0.994 273 E CA 1.523 57.971 56.400 0.080 0.000 0.801 273 E CB -0.120 29.626 29.700 0.076 0.000 0.743 273 E HN 0.280 nan 8.360 nan 0.000 0.453 274 K N -0.071 120.351 120.400 0.036 0.000 2.589 274 K HA 0.005 4.326 4.320 0.001 0.000 0.204 274 K C -0.308 176.286 176.600 -0.010 0.000 1.029 274 K CA 0.347 56.637 56.287 0.006 0.000 1.177 274 K CB 0.254 32.748 32.500 -0.009 0.000 0.902 274 K HN 0.088 nan 8.250 nan 0.000 0.501 275 D N -0.922 119.486 120.400 0.013 0.000 2.640 275 D HA 0.018 4.658 4.640 0.001 0.000 0.282 275 D C 0.189 176.513 176.300 0.039 0.000 1.558 275 D CA 0.093 54.097 54.000 0.006 0.000 0.820 275 D CB 0.652 41.441 40.800 -0.019 0.000 1.243 275 D HN 0.016 nan 8.370 nan 0.000 0.456 276 K N 0.346 120.774 120.400 0.047 0.000 2.360 276 K HA -0.048 4.273 4.320 0.001 0.000 0.201 276 K C 1.686 178.311 176.600 0.042 0.000 1.046 276 K CA 0.854 57.174 56.287 0.056 0.000 0.940 276 K CB 0.285 32.815 32.500 0.049 0.000 0.748 276 K HN -0.053 nan 8.250 nan 0.000 0.465 277 S N 0.835 116.551 115.700 0.026 0.000 2.320 277 S HA -0.104 4.366 4.470 0.001 0.000 0.180 277 S C 0.334 174.944 174.600 0.016 0.000 1.145 277 S CA -0.271 57.939 58.200 0.017 0.000 1.444 277 S CB -0.368 62.835 63.200 0.005 0.000 0.843 277 S HN 0.309 nan 8.310 nan 0.000 0.406 278 D N 3.059 123.460 120.400 0.002 0.000 6.363 278 D HA -0.103 4.537 4.640 0.001 0.000 0.146 278 D C -1.494 174.810 176.300 0.007 0.000 1.113 278 D CA 0.020 54.017 54.000 -0.005 0.000 0.737 278 D CB 0.630 41.415 40.800 -0.025 0.000 1.417 278 D HN 0.146 nan 8.370 nan 0.000 0.812 279 P HA -0.088 nan 4.420 nan 0.000 0.214 279 P C 1.190 178.490 177.300 0.001 0.000 1.152 279 P CA 0.632 63.739 63.100 0.013 0.000 0.874 279 P CB -0.098 31.612 31.700 0.017 0.000 0.782 280 S N -0.602 115.099 115.700 0.000 0.000 2.595 280 S HA -0.015 4.456 4.470 0.001 0.000 0.235 280 S C 1.307 175.902 174.600 -0.009 0.000 0.974 280 S CA -0.012 58.187 58.200 -0.002 0.000 0.942 280 S CB -1.297 61.906 63.200 0.004 0.000 0.766 280 S HN 0.136 nan 8.310 nan 0.000 0.536 281 S N 1.071 116.764 115.700 -0.012 0.000 2.572 281 S HA 0.052 4.522 4.470 0.001 0.000 0.267 281 S C 0.620 175.213 174.600 -0.012 0.000 1.361 281 S CA -0.120 58.087 58.200 0.011 0.000 1.009 281 S CB 0.273 63.482 63.200 0.016 0.000 0.888 281 S HN 0.451 nan 8.310 nan 0.000 0.553 282 E N 1.686 121.973 120.200 0.145 0.000 2.789 282 E HA 0.187 4.537 4.350 0.001 0.000 0.208 282 E C -1.086 175.673 176.600 0.264 0.000 0.988 282 E CA 0.054 56.506 56.400 0.086 0.000 1.092 282 E CB 0.193 29.990 29.700 0.162 0.000 1.066 282 E HN 0.534 nan 8.360 nan 0.000 0.465 283 F N 1.174 121.138 119.950 0.024 0.000 2.798 283 F HA 0.212 4.740 4.527 0.000 0.000 0.333 283 F C 1.253 177.277 175.800 0.373 0.000 1.324 283 F CA -0.711 57.411 58.000 0.203 0.000 1.183 283 F CB -0.200 38.788 39.000 -0.020 0.000 1.132 283 F HN 0.069 nan 8.300 nan 0.000 0.521 284 H N -2.403 116.872 119.070 0.343 0.000 2.713 284 H HA 0.173 4.730 4.556 0.000 0.000 0.178 284 H C 0.877 176.408 175.328 0.338 0.000 1.504 284 H CA 0.052 56.288 56.048 0.315 0.000 1.541 284 H CB 0.458 30.385 29.762 0.274 0.000 1.513 284 H HN 0.193 nan 8.280 nan 0.000 0.732 285 H N -1.269 117.941 119.070 0.232 0.000 2.501 285 H HA 0.079 4.635 4.556 0.000 0.000 0.281 285 H C 1.951 177.241 175.328 -0.063 0.000 0.988 285 H CA 0.142 56.224 56.048 0.057 0.000 1.232 285 H CB 0.502 30.292 29.762 0.046 0.000 1.455 285 H HN 0.353 nan 8.280 nan 0.000 0.501 286 Q N 0.400 120.135 119.800 -0.107 0.000 2.561 286 Q HA -0.052 4.288 4.340 0.001 0.000 0.217 286 Q C 0.864 176.804 176.000 -0.101 0.000 0.980 286 Q CA 0.717 56.362 55.803 -0.264 0.000 0.927 286 Q CB -0.008 28.396 28.738 -0.557 0.000 0.980 286 Q HN 0.629 nan 8.270 nan 0.000 0.525 287 N N -0.866 117.806 118.700 -0.046 0.000 2.454 287 N HA -0.028 4.713 4.740 0.001 0.000 0.177 287 N C 1.534 177.015 175.510 -0.048 0.000 1.049 287 N CA -0.046 53.065 53.050 0.101 0.000 0.887 287 N CB 0.407 39.048 38.487 0.256 0.000 1.095 287 N HN 0.089 nan 8.380 nan 0.000 0.446 288 L N 2.205 123.271 121.223 -0.261 0.000 1.961 288 L HA -0.071 4.269 4.340 0.001 0.000 0.209 288 L C 1.968 178.601 176.870 -0.396 0.000 1.075 288 L CA 1.510 55.940 54.840 -0.684 0.000 0.749 288 L CB -0.933 40.581 42.059 -0.908 0.000 0.890 288 L HN -0.017 nan 8.230 nan 0.000 0.433 289 I N 0.188 120.522 120.570 -0.394 0.000 2.064 289 I HA -0.375 3.796 4.170 0.001 0.000 0.234 289 I C 2.687 178.764 176.117 -0.067 0.000 1.019 289 I CA 2.046 63.204 61.300 -0.237 0.000 1.301 289 I CB -1.534 36.304 38.000 -0.269 0.000 1.017 289 I HN 0.369 nan 8.210 nan 0.000 0.392 290 L N -0.099 121.123 121.223 -0.002 0.000 2.151 290 L HA -0.287 4.053 4.340 0.001 0.000 0.215 290 L C 2.489 179.538 176.870 0.299 0.000 1.084 290 L CA 1.734 56.717 54.840 0.239 0.000 0.764 290 L CB -1.237 41.036 42.059 0.358 0.000 0.891 290 L HN 0.381 nan 8.230 nan 0.000 0.435 291 T N -0.596 114.018 114.554 0.101 0.000 2.770 291 T HA -0.083 4.267 4.350 0.001 0.000 0.258 291 T C 2.006 176.680 174.700 -0.042 0.000 1.039 291 T CA 1.135 63.258 62.100 0.038 0.000 1.143 291 T CB -0.107 68.772 68.868 0.017 0.000 0.866 291 T HN 0.067 nan 8.240 nan 0.000 0.428 292 V N 1.940 121.775 119.914 -0.132 0.000 2.546 292 V HA -0.137 3.984 4.120 0.001 0.000 0.254 292 V C 2.356 178.477 176.094 0.045 0.000 1.076 292 V CA 1.239 63.422 62.300 -0.195 0.000 1.087 292 V CB -0.724 31.007 31.823 -0.153 0.000 0.674 292 V HN 0.308 nan 8.190 nan 0.000 0.470 293 L N -0.080 121.245 121.223 0.170 0.000 2.072 293 L HA -0.051 4.289 4.340 0.001 0.000 0.205 293 L C 2.497 179.565 176.870 0.330 0.000 1.079 293 L CA 1.974 56.999 54.840 0.309 0.000 0.752 293 L CB -0.544 41.686 42.059 0.284 0.000 0.906 293 L HN 0.226 nan 8.230 nan 0.000 0.436 294 S N -0.517 115.350 115.700 0.279 0.000 2.399 294 S HA -0.080 4.390 4.470 0.001 0.000 0.231 294 S C 1.859 176.486 174.600 0.044 0.000 1.022 294 S CA 1.434 59.738 58.200 0.174 0.000 0.983 294 S CB -0.294 62.910 63.200 0.006 0.000 0.803 294 S HN 0.417 nan 8.310 nan 0.000 0.480 295 L N -0.759 120.458 121.223 -0.011 0.000 2.202 295 L HA 0.117 4.457 4.340 0.001 0.000 0.205 295 L C 2.085 178.937 176.870 -0.029 0.000 1.083 295 L CA 0.774 55.563 54.840 -0.085 0.000 0.790 295 L CB -0.382 41.545 42.059 -0.220 0.000 0.942 295 L HN 0.282 nan 8.230 nan 0.000 0.452 296 F N -0.013 119.846 119.950 -0.152 0.000 2.407 296 F HA -0.148 4.379 4.527 0.000 0.000 0.299 296 F C 1.975 177.569 175.800 -0.342 0.000 1.097 296 F CA 0.593 58.522 58.000 -0.119 0.000 1.422 296 F CB -0.114 38.961 39.000 0.125 0.000 1.067 296 F HN -0.035 nan 8.300 nan 0.000 0.539 297 F N 0.477 120.107 119.950 -0.533 0.000 2.202 297 F HA 0.268 4.796 4.527 0.001 0.000 0.279 297 F C 2.405 177.842 175.800 -0.605 0.000 1.077 297 F CA 1.394 58.866 58.000 -0.880 0.000 1.193 297 F CB -1.182 37.645 39.000 -0.288 0.000 1.090 297 F HN -0.123 nan 8.300 nan 0.000 0.516 298 A N 0.437 122.988 122.820 -0.448 0.000 1.940 298 A HA -0.075 4.246 4.320 0.001 0.000 0.219 298 A C 2.414 179.767 177.584 -0.385 0.000 1.176 298 A CA 1.849 53.581 52.037 -0.507 0.000 0.631 298 A CB -1.813 16.998 19.000 -0.314 0.000 0.814 298 A HN 0.553 nan 8.150 nan 0.000 0.446 299 G N -1.581 107.057 108.800 -0.270 0.000 2.422 299 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 299 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 299 G C 1.511 176.281 174.900 -0.217 0.000 1.140 299 G CA 1.644 46.636 45.100 -0.180 0.000 0.775 299 G HN 0.459 nan 8.290 nan 0.000 0.545 300 T N 0.036 114.375 114.554 -0.359 0.000 2.837 300 T HA 0.067 4.418 4.350 0.001 0.000 0.248 300 T C 1.986 176.371 174.700 -0.524 0.000 1.033 300 T CA 0.688 62.558 62.100 -0.384 0.000 1.150 300 T CB -0.043 68.515 68.868 -0.516 0.000 0.865 300 T HN 0.100 nan 8.240 nan 0.000 0.425 301 E N 1.301 121.137 120.200 -0.607 0.000 1.928 301 E HA -0.192 4.158 4.350 0.001 0.000 0.215 301 E C 2.590 178.858 176.600 -0.555 0.000 0.964 301 E CA 2.033 58.060 56.400 -0.622 0.000 0.882 301 E CB -0.949 28.227 29.700 -0.873 0.000 0.814 301 E HN 0.583 nan 8.360 nan 0.000 0.565 302 T N -0.615 113.586 114.554 -0.588 0.000 2.602 302 T HA -0.276 4.075 4.350 0.001 0.000 0.264 302 T C 2.001 176.555 174.700 -0.244 0.000 1.085 302 T CA 2.990 64.841 62.100 -0.414 0.000 1.164 302 T CB -1.393 67.228 68.868 -0.411 0.000 0.860 302 T HN 0.156 nan 8.240 nan 0.000 0.442 303 T N 1.152 115.584 114.554 -0.202 0.000 2.822 303 T HA -0.110 4.240 4.350 0.001 0.000 0.270 303 T C 2.252 176.928 174.700 -0.040 0.000 1.064 303 T CA 1.502 63.556 62.100 -0.078 0.000 1.131 303 T CB -0.532 68.321 68.868 -0.025 0.000 0.858 303 T HN 0.588 nan 8.240 nan 0.000 0.483 304 S N 0.781 116.406 115.700 -0.125 0.000 2.371 304 S HA -0.071 4.399 4.470 0.001 0.000 0.219 304 S C 2.351 177.063 174.600 0.187 0.000 1.040 304 S CA 1.347 59.530 58.200 -0.028 0.000 0.958 304 S CB -0.526 62.468 63.200 -0.344 0.000 0.860 304 S HN 0.700 nan 8.310 nan 0.000 0.487 305 T N -0.892 113.719 114.554 0.096 0.000 3.007 305 T HA -0.010 4.341 4.350 0.001 0.000 0.270 305 T C 1.579 176.406 174.700 0.212 0.000 1.107 305 T CA 1.549 63.789 62.100 0.234 0.000 1.118 305 T CB -0.817 68.167 68.868 0.193 0.000 0.889 305 T HN 0.324 nan 8.240 nan 0.000 0.506 306 T N 1.453 116.075 114.554 0.114 0.000 3.023 306 T HA 0.290 4.640 4.350 0.001 0.000 0.266 306 T C 1.693 176.524 174.700 0.217 0.000 1.093 306 T CA 0.334 62.488 62.100 0.089 0.000 1.129 306 T CB -0.204 68.646 68.868 -0.029 0.000 0.899 306 T HN 0.295 nan 8.240 nan 0.000 0.491 307 L N 0.391 121.805 121.223 0.319 0.000 2.084 307 L HA 0.091 4.431 4.340 0.001 0.000 0.202 307 L C 2.779 180.116 176.870 0.778 0.000 1.074 307 L CA 0.931 56.075 54.840 0.506 0.000 0.757 307 L CB -0.238 42.071 42.059 0.416 0.000 0.918 307 L HN 0.060 nan 8.230 nan 0.000 0.444 308 R N -1.075 119.878 120.500 0.754 0.000 2.154 308 R HA -0.266 4.074 4.340 0.001 0.000 0.248 308 R C 2.093 178.629 176.300 0.393 0.000 1.155 308 R CA 1.963 58.375 56.100 0.520 0.000 0.979 308 R CB -0.563 29.943 30.300 0.343 0.000 0.869 308 R HN 0.371 nan 8.270 nan 0.000 0.452 309 Y N 0.666 121.094 120.300 0.213 0.000 2.201 309 Y HA 0.036 4.586 4.550 0.001 0.000 0.292 309 Y C 2.506 178.421 175.900 0.025 0.000 1.119 309 Y CA 1.317 59.446 58.100 0.048 0.000 1.127 309 Y CB -0.613 37.865 38.460 0.031 0.000 1.019 309 Y HN 0.010 nan 8.280 nan 0.000 0.514 310 G N 0.132 109.087 108.800 0.258 0.000 2.529 310 G HA2 -0.345 3.615 3.960 0.001 0.000 0.219 310 G HA3 -0.345 3.615 3.960 0.001 0.000 0.219 310 G C 1.523 176.426 174.900 0.006 0.000 1.177 310 G CA 1.424 46.565 45.100 0.069 0.000 0.773 310 G HN 0.432 nan 8.290 nan 0.000 0.573 311 F N 0.109 120.204 119.950 0.242 0.000 2.186 311 F HA 0.064 4.592 4.527 0.000 0.000 0.299 311 F C 2.450 178.236 175.800 -0.023 0.000 1.090 311 F CA 0.980 59.125 58.000 0.242 0.000 1.307 311 F CB -0.487 38.795 39.000 0.470 0.000 1.019 311 F HN 0.139 nan 8.300 nan 0.000 0.489 312 L N -0.076 121.057 121.223 -0.149 0.000 2.079 312 L HA -0.188 4.153 4.340 0.001 0.000 0.210 312 L C 2.034 178.669 176.870 -0.392 0.000 1.081 312 L CA 1.667 56.139 54.840 -0.613 0.000 0.752 312 L CB -0.906 40.495 42.059 -1.097 0.000 0.896 312 L HN 0.212 nan 8.230 nan 0.000 0.433 313 L N -1.238 119.722 121.223 -0.439 0.000 2.291 313 L HA -0.114 4.227 4.340 0.001 0.000 0.214 313 L C 1.947 178.682 176.870 -0.224 0.000 1.120 313 L CA 0.584 55.183 54.840 -0.403 0.000 0.799 313 L CB -0.075 41.621 42.059 -0.606 0.000 0.925 313 L HN 0.345 nan 8.230 nan 0.000 0.446 314 M N -1.062 118.465 119.600 -0.122 0.000 2.595 314 M HA -0.033 4.447 4.480 0.001 0.000 0.248 314 M C 1.782 178.117 176.300 0.058 0.000 1.119 314 M CA 1.034 56.332 55.300 -0.003 0.000 1.079 314 M CB -0.275 32.377 32.600 0.088 0.000 1.472 314 M HN 0.296 nan 8.290 nan 0.000 0.501 315 L N -0.794 120.440 121.223 0.017 0.000 2.357 315 L HA -0.018 4.323 4.340 0.001 0.000 0.211 315 L C 2.363 179.218 176.870 -0.025 0.000 1.075 315 L CA 0.464 55.310 54.840 0.010 0.000 0.830 315 L CB -0.220 41.833 42.059 -0.010 0.000 0.996 315 L HN 0.213 nan 8.230 nan 0.000 0.467 316 K N -0.003 120.375 120.400 -0.037 0.000 2.217 316 K HA -0.097 4.223 4.320 0.001 0.000 0.202 316 K C -0.464 175.993 176.600 -0.237 0.000 1.051 316 K CA 0.909 57.127 56.287 -0.115 0.000 0.952 316 K CB 0.272 32.725 32.500 -0.078 0.000 0.736 316 K HN 0.084 nan 8.250 nan 0.000 0.453 317 Y N 0.533 120.758 120.300 -0.124 0.000 2.376 317 Y HA 0.252 4.802 4.550 0.000 0.000 0.326 317 Y C -1.910 173.910 175.900 -0.134 0.000 0.970 317 Y CA -2.690 55.325 58.100 -0.141 0.000 1.248 317 Y CB 1.818 40.153 38.460 -0.208 0.000 1.117 317 Y HN 0.023 nan 8.280 nan 0.000 0.476 318 P HA -0.124 nan 4.420 nan 0.000 0.224 318 P C 0.870 178.229 177.300 0.098 0.000 1.157 318 P CA 1.469 64.609 63.100 0.067 0.000 0.799 318 P CB 0.270 32.014 31.700 0.073 0.000 0.809 319 H N -1.401 117.769 119.070 0.167 0.000 2.547 319 H HA 0.106 4.662 4.556 0.001 0.000 0.272 319 H C 1.364 176.815 175.328 0.205 0.000 0.989 319 H CA 0.375 56.521 56.048 0.163 0.000 1.214 319 H CB -1.256 28.597 29.762 0.153 0.000 1.389 319 H HN -0.134 nan 8.280 nan 0.000 0.577 320 V N 0.315 120.163 119.914 -0.110 0.000 2.725 320 V HA -0.145 3.975 4.120 0.001 0.000 0.247 320 V C 2.157 178.365 176.094 0.190 0.000 1.058 320 V CA 1.738 64.116 62.300 0.130 0.000 1.080 320 V CB -0.353 31.534 31.823 0.105 0.000 0.713 320 V HN 0.538 nan 8.190 nan 0.000 0.465 321 T N 0.261 114.887 114.554 0.121 0.000 2.803 321 T HA -0.204 4.147 4.350 0.001 0.000 0.269 321 T C 1.678 176.450 174.700 0.119 0.000 1.052 321 T CA 1.761 63.928 62.100 0.112 0.000 1.136 321 T CB -0.143 68.787 68.868 0.103 0.000 0.864 321 T HN 0.644 nan 8.240 nan 0.000 0.467 322 E N 0.841 121.122 120.200 0.135 0.000 2.008 322 E HA -0.002 4.348 4.350 0.001 0.000 0.191 322 E C 2.575 179.252 176.600 0.128 0.000 0.986 322 E CA 0.391 56.864 56.400 0.121 0.000 0.807 322 E CB -0.158 29.618 29.700 0.126 0.000 0.766 322 E HN 0.184 nan 8.360 nan 0.000 0.450 323 R N 0.822 121.422 120.500 0.167 0.000 2.153 323 R HA -0.193 4.147 4.340 0.001 0.000 0.252 323 R C 2.333 178.741 176.300 0.180 0.000 1.158 323 R CA 1.316 57.491 56.100 0.124 0.000 0.975 323 R CB -0.611 29.795 30.300 0.177 0.000 0.871 323 R HN 0.133 nan 8.270 nan 0.000 0.450 324 V N 0.607 120.684 119.914 0.272 0.000 2.283 324 V HA -0.207 3.913 4.120 0.001 0.000 0.243 324 V C 2.131 178.308 176.094 0.139 0.000 1.039 324 V CA 1.568 64.029 62.300 0.269 0.000 1.016 324 V CB -0.460 31.500 31.823 0.229 0.000 0.650 324 V HN 0.361 nan 8.190 nan 0.000 0.449 325 Q N -0.287 119.565 119.800 0.086 0.000 2.561 325 Q HA -0.205 4.135 4.340 0.001 0.000 0.217 325 Q C 2.078 178.106 176.000 0.047 0.000 0.980 325 Q CA 1.049 56.880 55.803 0.046 0.000 0.927 325 Q CB -0.098 28.663 28.738 0.038 0.000 0.980 325 Q HN 0.597 nan 8.270 nan 0.000 0.525 326 K N 1.209 121.646 120.400 0.062 0.000 2.056 326 K HA -0.120 4.201 4.320 0.001 0.000 0.205 326 K C 1.764 178.392 176.600 0.047 0.000 1.035 326 K CA 0.765 57.076 56.287 0.040 0.000 0.955 326 K CB 0.111 32.624 32.500 0.022 0.000 0.769 326 K HN 0.027 nan 8.250 nan 0.000 0.447 327 E N 0.433 120.678 120.200 0.074 0.000 2.401 327 E HA -0.146 4.204 4.350 0.001 0.000 0.199 327 E C 1.574 178.236 176.600 0.104 0.000 1.023 327 E CA 0.703 57.160 56.400 0.096 0.000 0.859 327 E CB 0.083 29.880 29.700 0.160 0.000 0.780 327 E HN 0.399 nan 8.360 nan 0.000 0.523 328 I N -0.253 120.369 120.570 0.087 0.000 2.556 328 I HA -0.083 4.088 4.170 0.001 0.000 0.251 328 I C 2.226 178.365 176.117 0.037 0.000 1.105 328 I CA 0.363 61.703 61.300 0.066 0.000 1.436 328 I CB -0.045 37.974 38.000 0.033 0.000 1.139 328 I HN -0.005 nan 8.210 nan 0.000 0.438 329 E N 1.176 121.391 120.200 0.024 0.000 2.333 329 E HA -0.208 4.143 4.350 0.001 0.000 0.198 329 E C 1.903 178.509 176.600 0.009 0.000 1.007 329 E CA 1.438 57.841 56.400 0.005 0.000 0.845 329 E CB 0.095 29.796 29.700 0.002 0.000 0.766 329 E HN 0.486 nan 8.360 nan 0.000 0.507 330 Q N -1.083 118.731 119.800 0.025 0.000 2.080 330 Q HA 0.039 4.380 4.340 0.001 0.000 0.195 330 Q C 2.132 178.152 176.000 0.034 0.000 0.989 330 Q CA 0.897 56.715 55.803 0.025 0.000 0.838 330 Q CB -0.137 28.617 28.738 0.028 0.000 0.915 330 Q HN 0.123 nan 8.270 nan 0.000 0.482 331 V N 1.940 121.885 119.914 0.051 0.000 2.232 331 V HA -0.305 3.815 4.120 0.001 0.000 0.241 331 V C 2.284 178.413 176.094 0.059 0.000 1.036 331 V CA 2.014 64.351 62.300 0.060 0.000 0.993 331 V CB -0.724 31.152 31.823 0.088 0.000 0.639 331 V HN 0.393 nan 8.190 nan 0.000 0.459 332 I N 0.183 120.797 120.570 0.072 0.000 2.597 332 I HA -0.115 4.055 4.170 0.001 0.000 0.262 332 I C 1.611 177.751 176.117 0.037 0.000 1.194 332 I CA 1.105 62.441 61.300 0.060 0.000 1.437 332 I CB -1.155 36.877 38.000 0.052 0.000 1.096 332 I HN 0.669 nan 8.210 nan 0.000 0.451 333 G N 0.984 109.800 108.800 0.026 0.000 2.509 333 G HA2 -0.318 3.642 3.960 0.001 0.000 0.256 333 G HA3 -0.318 3.642 3.960 0.001 0.000 0.256 333 G C 0.385 175.274 174.900 -0.018 0.000 1.152 333 G CA 0.351 45.456 45.100 0.009 0.000 0.951 333 G HN 0.712 nan 8.290 nan 0.000 0.559 334 S N -2.158 113.521 115.700 -0.035 0.000 2.865 334 S HA 0.440 4.910 4.470 0.001 0.000 0.229 334 S C -0.117 174.430 174.600 -0.088 0.000 0.759 334 S CA 0.785 58.929 58.200 -0.093 0.000 1.142 334 S CB -0.454 62.643 63.200 -0.170 0.000 1.380 334 S HN 1.296 nan 8.310 nan 0.000 0.525 335 H N 1.413 120.475 119.070 -0.013 0.000 3.192 335 H HA 0.294 4.851 4.556 0.000 0.000 0.247 335 H C -0.288 175.033 175.328 -0.010 0.000 1.203 335 H CA -0.509 55.531 56.048 -0.013 0.000 0.973 335 H CB 0.544 30.302 29.762 -0.006 0.000 2.500 335 H HN 0.589 nan 8.280 nan 0.000 0.678 336 R N 0.248 120.808 120.500 0.100 0.000 2.594 336 R HA 0.348 4.688 4.340 0.001 0.000 0.265 336 R C -3.456 172.861 176.300 0.028 0.000 1.070 336 R CA -1.969 54.161 56.100 0.051 0.000 0.909 336 R CB 1.389 31.719 30.300 0.049 0.000 1.243 336 R HN -0.131 nan 8.270 nan 0.000 0.455 337 P HA 0.145 nan 4.420 nan 0.000 0.265 337 P C -2.331 174.971 177.300 0.004 0.000 1.222 337 P CA -1.125 61.976 63.100 0.002 0.000 0.767 337 P CB 0.244 31.946 31.700 0.003 0.000 0.801 338 P HA -0.051 nan 4.420 nan 0.000 0.251 338 P C 0.141 177.467 177.300 0.043 0.000 1.154 338 P CA 0.885 63.983 63.100 -0.003 0.000 0.805 338 P CB -0.162 31.473 31.700 -0.107 0.000 0.759 339 A N 3.557 126.433 122.820 0.093 0.000 2.322 339 A HA 0.164 4.484 4.320 0.001 0.000 0.269 339 A C 1.326 179.029 177.584 0.199 0.000 1.094 339 A CA -0.457 51.642 52.037 0.103 0.000 0.807 339 A CB 0.044 19.088 19.000 0.073 0.000 1.047 339 A HN 0.574 nan 8.150 nan 0.000 0.487 340 L N 1.107 122.424 121.223 0.158 0.000 2.079 340 L HA -0.153 4.188 4.340 0.001 0.000 0.210 340 L C 1.377 178.280 176.870 0.055 0.000 1.081 340 L CA 2.703 57.646 54.840 0.171 0.000 0.752 340 L CB -0.931 41.175 42.059 0.079 0.000 0.896 340 L HN 0.799 nan 8.230 nan 0.000 0.433 341 D N -0.482 119.942 120.400 0.040 0.000 2.263 341 D HA -0.166 4.474 4.640 0.001 0.000 0.208 341 D C 1.234 177.531 176.300 -0.004 0.000 0.971 341 D CA 1.277 55.275 54.000 -0.002 0.000 0.867 341 D CB -0.335 40.472 40.800 0.012 0.000 0.929 341 D HN 0.471 nan 8.370 nan 0.000 0.492 342 D N -0.338 120.107 120.400 0.076 0.000 2.378 342 D HA -0.033 4.607 4.640 0.001 0.000 0.227 342 D C 1.700 178.027 176.300 0.046 0.000 1.012 342 D CA 0.214 54.286 54.000 0.120 0.000 0.905 342 D CB 0.061 41.003 40.800 0.236 0.000 0.895 342 D HN 0.172 nan 8.370 nan 0.000 0.532 343 R N 0.484 120.814 120.500 -0.283 0.000 2.100 343 R HA 0.082 4.422 4.340 0.001 0.000 0.220 343 R C 1.939 178.070 176.300 -0.283 0.000 1.091 343 R CA 0.914 56.620 56.100 -0.655 0.000 0.986 343 R CB 0.000 29.609 30.300 -1.152 0.000 0.888 343 R HN 0.109 nan 8.270 nan 0.000 0.444 344 A N 1.275 123.986 122.820 -0.182 0.000 2.019 344 A HA -0.111 4.210 4.320 0.001 0.000 0.219 344 A C 1.585 179.137 177.584 -0.053 0.000 1.164 344 A CA 1.254 53.227 52.037 -0.105 0.000 0.644 344 A CB -0.169 18.786 19.000 -0.075 0.000 0.805 344 A HN 0.319 nan 8.150 nan 0.000 0.449 345 K N -1.070 119.313 120.400 -0.028 0.000 2.458 345 K HA 0.261 4.581 4.320 0.001 0.000 0.194 345 K C -0.394 176.231 176.600 0.042 0.000 1.024 345 K CA 0.285 56.580 56.287 0.013 0.000 1.108 345 K CB 0.068 32.586 32.500 0.030 0.000 0.846 345 K HN 0.462 nan 8.250 nan 0.000 0.518 346 M N 1.263 120.884 119.600 0.035 0.000 1.962 346 M HA 0.147 4.627 4.480 0.001 0.000 0.227 346 M C -2.168 174.174 176.300 0.070 0.000 0.890 346 M CA -1.382 53.976 55.300 0.097 0.000 0.843 346 M CB 1.861 34.576 32.600 0.191 0.000 1.894 346 M HN -0.191 nan 8.290 nan 0.000 0.359 347 P HA -0.149 nan 4.420 nan 0.000 0.225 347 P C 0.827 178.183 177.300 0.092 0.000 1.156 347 P CA 1.290 64.413 63.100 0.038 0.000 0.787 347 P CB 0.327 32.054 31.700 0.046 0.000 0.802 348 Y N 1.423 121.747 120.300 0.040 0.000 2.163 348 Y HA -0.072 4.478 4.550 0.001 0.000 0.288 348 Y C 2.582 178.545 175.900 0.104 0.000 1.112 348 Y CA 1.941 60.081 58.100 0.068 0.000 1.104 348 Y CB -1.023 37.490 38.460 0.088 0.000 1.016 348 Y HN -0.158 nan 8.280 nan 0.000 0.497 349 T N 0.433 115.149 114.554 0.270 0.000 2.760 349 T HA -0.242 4.108 4.350 0.001 0.000 0.269 349 T C 1.612 176.416 174.700 0.174 0.000 1.047 349 T CA 1.783 64.056 62.100 0.290 0.000 1.139 349 T CB -0.414 68.714 68.868 0.432 0.000 0.855 349 T HN 0.449 nan 8.240 nan 0.000 0.471 350 D N 0.680 121.126 120.400 0.075 0.000 2.103 350 D HA 0.010 4.650 4.640 0.001 0.000 0.199 350 D C 2.372 178.542 176.300 -0.217 0.000 0.978 350 D CA 1.160 55.124 54.000 -0.060 0.000 0.829 350 D CB -0.178 40.519 40.800 -0.170 0.000 0.981 350 D HN 0.376 nan 8.370 nan 0.000 0.464 351 A N 0.467 123.142 122.820 -0.242 0.000 1.972 351 A HA -0.109 4.212 4.320 0.001 0.000 0.219 351 A C 2.566 179.997 177.584 -0.256 0.000 1.169 351 A CA 1.399 53.279 52.037 -0.262 0.000 0.635 351 A CB -0.593 18.320 19.000 -0.146 0.000 0.810 351 A HN 0.224 nan 8.150 nan 0.000 0.446 352 V N 0.227 119.979 119.914 -0.271 0.000 2.283 352 V HA -0.229 3.892 4.120 0.001 0.000 0.243 352 V C 2.361 178.388 176.094 -0.112 0.000 1.039 352 V CA 1.881 64.083 62.300 -0.164 0.000 1.016 352 V CB -0.706 31.093 31.823 -0.040 0.000 0.650 352 V HN 0.576 nan 8.190 nan 0.000 0.449 353 I N -0.441 120.008 120.570 -0.202 0.000 2.423 353 I HA -0.260 3.910 4.170 0.001 0.000 0.254 353 I C 2.458 178.465 176.117 -0.183 0.000 1.151 353 I CA 1.480 62.617 61.300 -0.271 0.000 1.421 353 I CB -0.534 37.342 38.000 -0.207 0.000 1.079 353 I HN 0.387 nan 8.210 nan 0.000 0.431 354 H N 0.256 119.033 119.070 -0.489 0.000 2.333 354 H HA -0.147 4.409 4.556 0.001 0.000 0.302 354 H C 2.135 177.160 175.328 -0.504 0.000 1.075 354 H CA 1.516 56.998 56.048 -0.943 0.000 1.348 354 H CB -0.049 28.461 29.762 -2.087 0.000 1.393 354 H HN 0.176 nan 8.280 nan 0.000 0.509 355 E N 0.672 120.803 120.200 -0.114 0.000 2.017 355 E HA -0.127 4.223 4.350 0.001 0.000 0.193 355 E C 2.262 178.981 176.600 0.200 0.000 0.997 355 E CA 1.229 57.702 56.400 0.122 0.000 0.804 355 E CB -0.476 29.128 29.700 -0.160 0.000 0.757 355 E HN 0.405 nan 8.360 nan 0.000 0.448 356 I N 0.523 121.255 120.570 0.270 0.000 2.113 356 I HA -0.393 3.778 4.170 0.001 0.000 0.242 356 I C 2.665 178.838 176.117 0.094 0.000 1.057 356 I CA 1.985 63.407 61.300 0.203 0.000 1.314 356 I CB -0.348 37.653 38.000 0.002 0.000 1.022 356 I HN 0.335 nan 8.210 nan 0.000 0.408 357 Q N 0.465 120.287 119.800 0.037 0.000 2.364 357 Q HA -0.230 4.110 4.340 0.001 0.000 0.209 357 Q C 2.187 178.177 176.000 -0.016 0.000 0.977 357 Q CA 1.220 57.020 55.803 -0.006 0.000 0.885 357 Q CB 0.051 28.814 28.738 0.042 0.000 0.941 357 Q HN 0.375 nan 8.270 nan 0.000 0.464 358 R N -0.721 119.840 120.500 0.101 0.000 2.064 358 R HA -0.028 4.312 4.340 0.001 0.000 0.221 358 R C 1.957 178.218 176.300 -0.066 0.000 1.136 358 R CA 0.502 56.626 56.100 0.041 0.000 0.980 358 R CB -0.037 30.368 30.300 0.175 0.000 0.876 358 R HN 0.257 nan 8.270 nan 0.000 0.437 359 L N 0.866 122.092 121.223 0.005 0.000 2.042 359 L HA -0.098 4.242 4.340 0.001 0.000 0.210 359 L C 2.509 179.206 176.870 -0.289 0.000 1.076 359 L CA 2.178 57.028 54.840 0.017 0.000 0.749 359 L CB -1.815 40.355 42.059 0.185 0.000 0.893 359 L HN 0.496 nan 8.230 nan 0.000 0.432 360 G N -0.708 107.729 108.800 -0.605 0.000 2.513 360 G HA2 -0.332 3.628 3.960 0.001 0.000 0.219 360 G HA3 -0.332 3.628 3.960 0.001 0.000 0.219 360 G C 0.762 175.345 174.900 -0.527 0.000 1.160 360 G CA 1.001 45.484 45.100 -1.029 0.000 0.767 360 G HN 0.557 nan 8.290 nan 0.000 0.571 361 D N -0.636 119.551 120.400 -0.355 0.000 2.689 361 D HA -0.131 4.509 4.640 0.001 0.000 0.237 361 D C 1.648 177.787 176.300 -0.269 0.000 1.148 361 D CA 0.344 54.162 54.000 -0.303 0.000 0.656 361 D CB -0.912 39.730 40.800 -0.264 0.000 1.050 361 D HN 0.155 nan 8.370 nan 0.000 0.426 362 L N -0.303 120.760 121.223 -0.267 0.000 2.197 362 L HA -0.145 4.195 4.340 0.001 0.000 0.215 362 L C 1.455 178.242 176.870 -0.138 0.000 1.095 362 L CA 1.374 56.109 54.840 -0.176 0.000 0.764 362 L CB -0.652 41.277 42.059 -0.217 0.000 0.897 362 L HN 0.387 nan 8.230 nan 0.000 0.436 363 I N -0.497 119.936 120.570 -0.228 0.000 2.595 363 I HA 0.200 4.370 4.170 0.001 0.000 0.275 363 I C -1.483 174.450 176.117 -0.308 0.000 1.092 363 I CA -1.760 59.387 61.300 -0.254 0.000 1.145 363 I CB 0.976 38.830 38.000 -0.243 0.000 1.276 363 I HN -0.153 nan 8.210 nan 0.000 0.497 364 P HA -0.192 nan 4.420 nan 0.000 0.217 364 P C 0.603 177.796 177.300 -0.178 0.000 1.162 364 P CA 2.112 65.021 63.100 -0.319 0.000 0.901 364 P CB 0.054 31.506 31.700 -0.413 0.000 0.793 365 F N -3.989 115.949 119.950 -0.020 0.000 2.749 365 F HA 0.697 5.225 4.527 0.000 0.000 0.380 365 F C 0.681 176.418 175.800 -0.106 0.000 1.365 365 F CA -1.271 56.732 58.000 0.005 0.000 1.186 365 F CB -0.687 38.442 39.000 0.215 0.000 1.080 365 F HN 0.013 nan 8.300 nan 0.000 0.513 366 G N 0.680 109.438 108.800 -0.071 0.000 3.032 366 G HA2 -0.145 3.815 3.960 0.001 0.000 0.348 366 G HA3 -0.145 3.815 3.960 0.001 0.000 0.348 366 G C -0.492 174.314 174.900 -0.157 0.000 1.541 366 G CA -0.415 44.586 45.100 -0.164 0.000 1.020 366 G HN 0.550 nan 8.290 nan 0.000 0.562 367 V N 3.114 122.873 119.914 -0.258 0.000 2.572 367 V HA 0.272 4.393 4.120 0.001 0.000 0.291 367 V C -1.112 174.751 176.094 -0.385 0.000 1.039 367 V CA -0.562 61.587 62.300 -0.251 0.000 1.055 367 V CB 1.029 32.664 31.823 -0.313 0.000 0.969 367 V HN 0.733 nan 8.190 nan 0.000 0.482 368 P HA -0.015 nan 4.420 nan 0.000 0.269 368 P C -0.406 176.714 177.300 -0.299 0.000 1.185 368 P CA 0.763 63.554 63.100 -0.514 0.000 0.769 368 P CB 0.257 31.710 31.700 -0.411 0.000 0.809 369 H N -1.126 117.768 119.070 -0.293 0.000 2.907 369 H HA 0.681 5.237 4.556 0.000 0.000 0.361 369 H C -0.377 174.886 175.328 -0.108 0.000 1.194 369 H CA -0.857 55.078 56.048 -0.188 0.000 1.152 369 H CB 2.181 31.843 29.762 -0.167 0.000 1.867 369 H HN 0.407 nan 8.280 nan 0.000 0.561 370 T N -1.259 113.311 114.554 0.028 0.000 2.932 370 T HA 0.362 4.712 4.350 0.001 0.000 0.318 370 T C -0.603 174.086 174.700 -0.020 0.000 1.265 370 T CA -1.029 61.075 62.100 0.005 0.000 1.036 370 T CB 0.788 69.645 68.868 -0.019 0.000 1.209 370 T HN 0.441 nan 8.240 nan 0.000 0.484 371 V N 1.007 120.914 119.914 -0.012 0.000 2.583 371 V HA 0.534 4.654 4.120 0.001 0.000 0.287 371 V C 1.404 177.442 176.094 -0.094 0.000 1.051 371 V CA 0.319 62.556 62.300 -0.106 0.000 1.010 371 V CB 0.445 32.171 31.823 -0.162 0.000 0.988 371 V HN 1.211 nan 8.190 nan 0.000 0.478 372 T N 0.324 114.812 114.554 -0.109 0.000 3.081 372 T HA 0.186 4.536 4.350 0.001 0.000 0.255 372 T C 0.444 175.108 174.700 -0.060 0.000 1.113 372 T CA 0.657 62.721 62.100 -0.060 0.000 1.082 372 T CB -0.365 68.482 68.868 -0.034 0.000 0.939 372 T HN 1.019 nan 8.240 nan 0.000 0.506 373 K N -0.089 120.255 120.400 -0.094 0.000 2.551 373 K HA 0.360 4.680 4.320 0.001 0.000 0.269 373 K C -2.003 174.543 176.600 -0.091 0.000 0.949 373 K CA -1.022 55.220 56.287 -0.075 0.000 0.849 373 K CB 1.020 33.478 32.500 -0.070 0.000 1.411 373 K HN -0.193 nan 8.250 nan 0.000 0.432 374 D N 2.645 123.012 120.400 -0.055 0.000 2.451 374 D HA 0.026 4.666 4.640 0.001 0.000 0.254 374 D C -0.450 175.814 176.300 -0.060 0.000 1.204 374 D CA 0.762 54.737 54.000 -0.042 0.000 0.896 374 D CB 0.739 41.530 40.800 -0.016 0.000 1.136 374 D HN 0.433 nan 8.370 nan 0.000 0.499 375 T N 2.281 116.785 114.554 -0.083 0.000 2.940 375 T HA 0.219 4.570 4.350 0.001 0.000 0.288 375 T C 0.069 174.782 174.700 0.022 0.000 1.033 375 T CA -0.803 61.238 62.100 -0.098 0.000 1.033 375 T CB 2.420 71.099 68.868 -0.314 0.000 1.079 375 T HN 0.193 nan 8.240 nan 0.000 0.496 376 Q N 1.688 121.526 119.800 0.063 0.000 2.307 376 Q HA 0.507 4.848 4.340 0.001 0.000 0.262 376 Q C -2.040 174.117 176.000 0.260 0.000 0.961 376 Q CA -0.663 55.218 55.803 0.131 0.000 0.882 376 Q CB 1.058 29.834 28.738 0.062 0.000 1.264 376 Q HN 0.652 nan 8.270 nan 0.000 0.446 377 F N 3.404 123.437 119.950 0.139 0.000 2.561 377 F HA 0.389 4.916 4.527 0.001 0.000 0.313 377 F C 0.499 176.411 175.800 0.188 0.000 1.126 377 F CA -0.546 57.571 58.000 0.194 0.000 0.918 377 F CB 1.156 40.337 39.000 0.301 0.000 1.199 377 F HN 0.770 nan 8.300 nan 0.000 0.444 378 R N 3.396 123.659 120.500 -0.395 0.000 3.679 378 R HA -0.245 4.096 4.340 0.001 0.000 0.268 378 R C 0.878 177.016 176.300 -0.270 0.000 1.129 378 R CA 1.162 57.104 56.100 -0.264 0.000 0.747 378 R CB -1.789 28.431 30.300 -0.133 0.000 1.116 378 R HN 1.338 nan 8.270 nan 0.000 0.488 379 G N -2.472 106.160 108.800 -0.280 0.000 2.148 379 G HA2 -0.282 3.678 3.960 0.001 0.000 0.203 379 G HA3 -0.282 3.678 3.960 0.001 0.000 0.203 379 G C -0.272 174.277 174.900 -0.586 0.000 0.993 379 G CA 0.058 44.878 45.100 -0.466 0.000 0.661 379 G HN 0.341 nan 8.290 nan 0.000 0.518 380 Y N -1.656 118.698 120.300 0.091 0.000 2.705 380 Y HA 0.757 5.307 4.550 0.001 0.000 0.332 380 Y C 0.065 176.032 175.900 0.112 0.000 1.157 380 Y CA -1.433 56.728 58.100 0.102 0.000 1.091 380 Y CB 1.737 40.273 38.460 0.126 0.000 1.301 380 Y HN 0.153 nan 8.280 nan 0.000 0.488 381 V N 2.376 122.454 119.914 0.274 0.000 2.577 381 V HA 0.384 4.504 4.120 0.001 0.000 0.303 381 V C -0.696 175.476 176.094 0.131 0.000 1.042 381 V CA -0.806 61.594 62.300 0.167 0.000 0.872 381 V CB 1.704 33.589 31.823 0.102 0.000 0.998 381 V HN 0.526 nan 8.190 nan 0.000 0.423 382 I N 8.082 128.715 120.570 0.105 0.000 2.287 382 I HA 0.279 4.449 4.170 0.001 0.000 0.290 382 I C -1.830 174.297 176.117 0.017 0.000 1.069 382 I CA -1.750 59.586 61.300 0.061 0.000 1.237 382 I CB 1.360 39.407 38.000 0.077 0.000 1.418 382 I HN 0.410 nan 8.210 nan 0.000 0.481 383 P HA -0.117 nan 4.420 nan 0.000 0.270 383 P C -0.340 176.951 177.300 -0.014 0.000 1.216 383 P CA -0.121 62.981 63.100 0.004 0.000 0.788 383 P CB 0.768 32.474 31.700 0.011 0.000 0.883 384 K N 1.613 122.004 120.400 -0.017 0.000 2.436 384 K HA -0.019 4.302 4.320 0.001 0.000 0.275 384 K C 0.027 176.615 176.600 -0.020 0.000 0.999 384 K CA 0.031 56.302 56.287 -0.025 0.000 0.980 384 K CB -0.303 32.186 32.500 -0.019 0.000 0.919 384 K HN 0.421 nan 8.250 nan 0.000 0.484 385 N N 2.154 120.839 118.700 -0.024 0.000 2.482 385 N HA -0.143 4.597 4.740 0.001 0.000 0.288 385 N C -1.565 173.936 175.510 -0.016 0.000 1.319 385 N CA 1.020 54.060 53.050 -0.017 0.000 0.671 385 N CB -0.706 37.776 38.487 -0.008 0.000 0.911 385 N HN 0.629 nan 8.380 nan 0.000 0.531 386 T N 1.443 115.990 114.554 -0.012 0.000 2.916 386 T HA 0.247 4.597 4.350 0.001 0.000 0.305 386 T C -0.424 174.277 174.700 0.002 0.000 1.119 386 T CA -0.762 61.329 62.100 -0.015 0.000 1.008 386 T CB 2.044 70.903 68.868 -0.014 0.000 1.129 386 T HN 0.056 nan 8.240 nan 0.000 0.480 387 E N 2.114 122.312 120.200 -0.003 0.000 2.217 387 E HA 0.344 4.695 4.350 0.001 0.000 0.279 387 E C -0.699 175.948 176.600 0.080 0.000 1.068 387 E CA -0.052 56.382 56.400 0.057 0.000 0.882 387 E CB 1.006 30.776 29.700 0.117 0.000 1.039 387 E HN 0.265 nan 8.360 nan 0.000 0.418 388 V N 4.657 124.616 119.914 0.074 0.000 2.483 388 V HA 0.283 4.404 4.120 0.001 0.000 0.297 388 V C -0.631 175.468 176.094 0.008 0.000 1.027 388 V CA -0.821 61.493 62.300 0.022 0.000 0.855 388 V CB 0.837 32.633 31.823 -0.045 0.000 0.995 388 V HN 0.419 nan 8.190 nan 0.000 0.424 389 F N 5.725 125.468 119.950 -0.346 0.000 2.350 389 F HA 0.468 4.995 4.527 0.000 0.000 0.365 389 F C -2.138 173.480 175.800 -0.302 0.000 1.122 389 F CA -2.986 54.814 58.000 -0.333 0.000 1.139 389 F CB 1.483 40.178 39.000 -0.508 0.000 1.220 389 F HN 0.308 nan 8.300 nan 0.000 0.499 390 P HA 0.048 nan 4.420 nan 0.000 0.237 390 P C -0.138 177.129 177.300 -0.054 0.000 1.788 390 P CA 0.004 63.011 63.100 -0.154 0.000 1.061 390 P CB -0.031 31.536 31.700 -0.222 0.000 1.967 391 V N 3.906 123.818 119.914 -0.004 0.000 2.516 391 V HA -0.130 3.990 4.120 0.001 0.000 0.240 391 V C 1.965 178.071 176.094 0.021 0.000 1.084 391 V CA 0.833 63.192 62.300 0.099 0.000 1.254 391 V CB -1.279 30.604 31.823 0.100 0.000 1.224 391 V HN 0.474 nan 8.190 nan 0.000 0.480 392 L N 2.366 123.573 121.223 -0.026 0.000 2.131 392 L HA -0.131 4.209 4.340 0.001 0.000 0.210 392 L C 2.531 179.323 176.870 -0.130 0.000 1.092 392 L CA 1.589 56.370 54.840 -0.098 0.000 0.759 392 L CB -0.609 41.355 42.059 -0.159 0.000 0.903 392 L HN 0.675 nan 8.230 nan 0.000 0.435 393 S N 0.196 115.820 115.700 -0.128 0.000 2.419 393 S HA -0.167 4.303 4.470 0.001 0.000 0.235 393 S C 2.105 176.628 174.600 -0.129 0.000 1.019 393 S CA 1.581 59.630 58.200 -0.253 0.000 0.982 393 S CB -0.194 62.932 63.200 -0.123 0.000 0.789 393 S HN 0.636 nan 8.310 nan 0.000 0.490 394 S N -0.191 115.522 115.700 0.021 0.000 2.603 394 S HA 0.438 4.908 4.470 0.001 0.000 0.220 394 S C 1.487 176.146 174.600 0.098 0.000 0.967 394 S CA 0.424 58.686 58.200 0.103 0.000 0.920 394 S CB 0.108 63.381 63.200 0.121 0.000 0.773 394 S HN 0.574 nan 8.310 nan 0.000 0.529 395 A N 1.727 124.572 122.820 0.040 0.000 1.938 395 A HA 0.494 4.815 4.320 0.001 0.000 0.207 395 A C 1.954 179.642 177.584 0.174 0.000 1.292 395 A CA 0.135 52.217 52.037 0.076 0.000 0.700 395 A CB -0.606 18.396 19.000 0.003 0.000 0.947 395 A HN 0.416 nan 8.150 nan 0.000 0.476 396 L N -0.637 120.582 121.223 -0.007 0.000 2.191 396 L HA -0.159 4.182 4.340 0.001 0.000 0.212 396 L C 1.986 178.741 176.870 -0.192 0.000 1.103 396 L CA 1.262 56.023 54.840 -0.132 0.000 0.769 396 L CB -0.459 41.428 42.059 -0.287 0.000 0.908 396 L HN 0.549 nan 8.230 nan 0.000 0.438 397 H N -2.311 116.730 119.070 -0.048 0.000 2.586 397 H HA 0.044 4.601 4.556 0.001 0.000 0.273 397 H C 0.155 175.572 175.328 0.149 0.000 0.997 397 H CA -0.654 55.390 56.048 -0.008 0.000 1.177 397 H CB 0.406 30.180 29.762 0.020 0.000 1.471 397 H HN 0.151 nan 8.280 nan 0.000 0.538 398 D N 2.950 123.571 120.400 0.368 0.000 2.426 398 D HA -0.049 4.591 4.640 0.001 0.000 0.261 398 D C -1.141 175.440 176.300 0.468 0.000 1.245 398 D CA -1.496 52.728 54.000 0.373 0.000 0.917 398 D CB 1.089 42.080 40.800 0.319 0.000 1.123 398 D HN 0.180 nan 8.370 nan 0.000 0.508 399 P HA -0.175 nan 4.420 nan 0.000 0.217 399 P C 1.107 178.541 177.300 0.223 0.000 1.150 399 P CA 0.907 64.167 63.100 0.267 0.000 0.832 399 P CB 0.267 32.072 31.700 0.175 0.000 0.787 400 R N -1.192 119.443 120.500 0.225 0.000 2.154 400 R HA -0.160 4.180 4.340 0.001 0.000 0.248 400 R C 1.878 178.189 176.300 0.019 0.000 1.155 400 R CA 1.608 57.790 56.100 0.138 0.000 0.979 400 R CB -0.664 29.763 30.300 0.212 0.000 0.869 400 R HN 0.333 nan 8.270 nan 0.000 0.452 401 Y N -2.276 117.984 120.300 -0.066 0.000 2.445 401 Y HA 0.244 4.795 4.550 0.001 0.000 0.247 401 Y C -0.229 175.359 175.900 -0.520 0.000 1.129 401 Y CA -0.413 57.499 58.100 -0.313 0.000 1.251 401 Y CB 0.743 38.929 38.460 -0.457 0.000 1.176 401 Y HN -0.178 nan 8.280 nan 0.000 0.522 402 F N 1.880 121.920 119.950 0.150 0.000 2.460 402 F HA 0.290 4.817 4.527 0.000 0.000 0.341 402 F C 0.043 175.823 175.800 -0.034 0.000 1.130 402 F CA -1.819 56.224 58.000 0.072 0.000 0.962 402 F CB 0.840 39.986 39.000 0.244 0.000 1.171 402 F HN -0.042 nan 8.300 nan 0.000 0.436 403 E N 0.781 120.914 120.200 -0.110 0.000 2.366 403 E HA 0.099 4.449 4.350 0.001 0.000 0.266 403 E C 0.245 176.834 176.600 -0.018 0.000 1.015 403 E CA -0.033 56.289 56.400 -0.131 0.000 0.906 403 E CB 0.875 30.422 29.700 -0.255 0.000 0.979 403 E HN 0.665 nan 8.360 nan 0.000 0.443 404 T N 4.075 118.689 114.554 0.099 0.000 3.177 404 T HA -0.106 4.245 4.350 0.001 0.000 0.439 404 T C -1.187 173.690 174.700 0.295 0.000 0.771 404 T CA 0.219 62.421 62.100 0.170 0.000 2.254 404 T CB -0.386 68.578 68.868 0.159 0.000 1.667 404 T HN 0.618 nan 8.240 nan 0.000 0.619 405 P HA -0.100 nan 4.420 nan 0.000 0.214 405 P C 0.616 177.944 177.300 0.046 0.000 1.163 405 P CA 1.408 64.623 63.100 0.192 0.000 0.883 405 P CB -0.099 31.708 31.700 0.177 0.000 0.788 406 N N 0.149 118.854 118.700 0.010 0.000 3.243 406 N HA 0.142 4.882 4.740 0.001 0.000 0.310 406 N C -0.895 174.643 175.510 0.047 0.000 1.313 406 N CA 0.466 53.489 53.050 -0.044 0.000 1.204 406 N CB -0.476 37.966 38.487 -0.074 0.000 1.483 406 N HN 0.088 nan 8.380 nan 0.000 0.553 407 T N 0.052 114.653 114.554 0.077 0.000 3.578 407 T HA 0.104 4.454 4.350 0.001 0.000 0.343 407 T C -0.851 173.904 174.700 0.092 0.000 1.126 407 T CA -0.762 61.420 62.100 0.137 0.000 1.092 407 T CB 0.594 69.560 68.868 0.163 0.000 1.160 407 T HN 0.111 nan 8.240 nan 0.000 0.469 408 F N 3.808 123.738 119.950 -0.033 0.000 2.572 408 F HA 0.486 5.013 4.527 0.000 0.000 0.370 408 F C 0.653 176.370 175.800 -0.138 0.000 1.103 408 F CA 0.238 58.131 58.000 -0.178 0.000 1.286 408 F CB 0.360 39.133 39.000 -0.378 0.000 1.105 408 F HN 0.601 nan 8.300 nan 0.000 0.583 409 N N 7.141 125.309 118.700 -0.886 0.000 3.547 409 N HA 0.107 4.847 4.740 0.001 0.000 0.203 409 N C -2.589 172.669 175.510 -0.420 0.000 1.410 409 N CA -0.791 51.972 53.050 -0.479 0.000 0.811 409 N CB 1.314 39.831 38.487 0.050 0.000 1.665 409 N HN 0.166 nan 8.380 nan 0.000 0.686 410 P HA -0.053 nan 4.420 nan 0.000 0.223 410 P C 1.302 178.594 177.300 -0.014 0.000 1.140 410 P CA 1.206 64.120 63.100 -0.311 0.000 0.783 410 P CB 0.060 31.448 31.700 -0.521 0.000 0.759 411 G N -0.888 107.949 108.800 0.063 0.000 2.448 411 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 411 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 411 G C 1.003 175.936 174.900 0.054 0.000 1.127 411 G CA 0.595 45.750 45.100 0.093 0.000 0.766 411 G HN 0.336 nan 8.290 nan 0.000 0.552 412 H N -0.817 118.162 119.070 -0.153 0.000 2.543 412 H HA 0.067 4.623 4.556 0.001 0.000 0.286 412 H C 0.243 175.157 175.328 -0.689 0.000 1.037 412 H CA 0.393 56.230 56.048 -0.352 0.000 1.250 412 H CB -0.160 29.396 29.762 -0.344 0.000 1.373 412 H HN 0.436 nan 8.280 nan 0.000 0.580 413 F N 0.157 120.137 119.950 0.050 0.000 2.623 413 F HA 0.374 4.901 4.527 0.000 0.000 0.361 413 F C -0.222 175.533 175.800 -0.074 0.000 1.469 413 F CA -0.232 57.732 58.000 -0.060 0.000 1.126 413 F CB 0.621 39.509 39.000 -0.187 0.000 1.221 413 F HN -0.117 nan 8.300 nan 0.000 0.536 414 L N -0.545 120.711 121.223 0.056 0.000 2.485 414 L HA 0.556 4.896 4.340 0.001 0.000 0.245 414 L C -0.686 176.193 176.870 0.015 0.000 1.137 414 L CA -0.944 53.926 54.840 0.050 0.000 0.954 414 L CB 2.090 44.197 42.059 0.081 0.000 1.560 414 L HN 0.033 nan 8.230 nan 0.000 0.403 415 D N -0.618 119.793 120.400 0.019 0.000 3.719 415 D HA 0.282 4.923 4.640 0.001 0.000 0.236 415 D C 0.284 176.587 176.300 0.005 0.000 1.496 415 D CA 0.184 54.185 54.000 0.002 0.000 1.057 415 D CB 1.347 42.148 40.800 0.001 0.000 1.296 415 D HN 0.435 nan 8.370 nan 0.000 0.627 416 A N -0.875 121.947 122.820 0.002 0.000 2.348 416 A HA 0.195 4.515 4.320 0.001 0.000 0.224 416 A C 1.063 178.652 177.584 0.007 0.000 1.227 416 A CA 0.166 52.205 52.037 0.002 0.000 0.885 416 A CB -0.335 18.663 19.000 -0.004 0.000 0.933 416 A HN 0.429 nan 8.150 nan 0.000 0.506 417 N N -0.651 118.056 118.700 0.012 0.000 2.672 417 N HA 0.232 4.972 4.740 0.001 0.000 0.229 417 N C 0.852 176.374 175.510 0.020 0.000 1.043 417 N CA 1.135 54.192 53.050 0.012 0.000 0.932 417 N CB 0.515 39.008 38.487 0.009 0.000 1.500 417 N HN 0.502 nan 8.380 nan 0.000 0.445 418 G N 0.536 109.354 108.800 0.030 0.000 2.812 418 G HA2 0.388 4.349 3.960 0.001 0.000 0.232 418 G HA3 0.388 4.349 3.960 0.001 0.000 0.232 418 G C -0.823 174.107 174.900 0.051 0.000 2.283 418 G CA 0.043 45.172 45.100 0.049 0.000 0.929 418 G HN 0.560 nan 8.290 nan 0.000 0.471 419 A N -0.236 122.609 122.820 0.041 0.000 2.414 419 A HA 0.930 5.250 4.320 0.001 0.000 0.278 419 A C -0.629 176.967 177.584 0.021 0.000 1.228 419 A CA -0.956 51.097 52.037 0.026 0.000 0.857 419 A CB 1.464 20.471 19.000 0.012 0.000 1.389 419 A HN 1.358 nan 8.150 nan 0.000 0.452 420 L N 0.962 122.179 121.223 -0.009 0.000 2.315 420 L HA 0.369 4.709 4.340 0.001 0.000 0.278 420 L C 0.293 177.155 176.870 -0.014 0.000 1.088 420 L CA 0.015 54.831 54.840 -0.040 0.000 0.899 420 L CB -0.404 41.587 42.059 -0.113 0.000 1.277 420 L HN 0.628 nan 8.230 nan 0.000 0.431 421 K N 4.055 124.471 120.400 0.026 0.000 2.218 421 K HA 0.279 4.599 4.320 0.001 0.000 0.276 421 K C -0.059 176.600 176.600 0.098 0.000 1.022 421 K CA -0.615 55.694 56.287 0.037 0.000 0.946 421 K CB 0.828 33.335 32.500 0.011 0.000 1.000 421 K HN 0.645 nan 8.250 nan 0.000 0.468 422 R N 2.236 122.794 120.500 0.096 0.000 2.560 422 R HA 0.118 4.458 4.340 0.001 0.000 0.270 422 R C -0.663 175.731 176.300 0.157 0.000 1.074 422 R CA -0.371 55.833 56.100 0.173 0.000 1.140 422 R CB 0.671 31.053 30.300 0.137 0.000 1.073 422 R HN 0.601 nan 8.270 nan 0.000 0.527 423 N N 1.508 120.361 118.700 0.256 0.000 2.480 423 N HA 0.040 4.780 4.740 0.001 0.000 0.289 423 N C -0.599 175.022 175.510 0.186 0.000 1.073 423 N CA -0.284 52.835 53.050 0.115 0.000 0.885 423 N CB 1.681 40.124 38.487 -0.074 0.000 1.421 423 N HN 0.616 nan 8.380 nan 0.000 0.503 424 E N 1.736 122.012 120.200 0.126 0.000 2.510 424 E HA -0.030 4.320 4.350 0.001 0.000 0.202 424 E C 1.176 177.688 176.600 -0.146 0.000 1.072 424 E CA 0.353 56.795 56.400 0.070 0.000 0.883 424 E CB 0.130 29.929 29.700 0.166 0.000 0.818 424 E HN 0.768 nan 8.360 nan 0.000 0.548 425 G N 0.290 109.011 108.800 -0.131 0.000 2.651 425 G HA2 -0.103 3.858 3.960 0.001 0.000 0.207 425 G HA3 -0.103 3.858 3.960 0.001 0.000 0.207 425 G C 0.374 175.559 174.900 0.474 0.000 1.131 425 G CA -0.506 44.576 45.100 -0.030 0.000 0.816 425 G HN 0.233 nan 8.290 nan 0.000 0.534 426 F N 3.158 123.468 119.950 0.600 0.000 2.504 426 F HA 0.364 4.891 4.527 0.001 0.000 0.365 426 F C 0.733 176.689 175.800 0.260 0.000 1.140 426 F CA -0.210 58.119 58.000 0.548 0.000 1.077 426 F CB 0.165 39.624 39.000 0.765 0.000 1.106 426 F HN 0.120 nan 8.300 nan 0.000 0.578 427 M N 7.313 126.731 119.600 -0.303 0.000 3.951 427 M HA 0.284 4.765 4.480 0.001 0.000 0.444 427 M C -2.530 173.538 176.300 -0.387 0.000 1.957 427 M CA -1.270 53.846 55.300 -0.307 0.000 0.521 427 M CB 0.773 33.310 32.600 -0.104 0.000 1.436 427 M HN 0.146 nan 8.290 nan 0.000 0.525 428 P HA -0.100 nan 4.420 nan 0.000 0.219 428 P C 0.573 177.542 177.300 -0.551 0.000 1.146 428 P CA 1.412 64.149 63.100 -0.605 0.000 0.808 428 P CB -0.055 31.180 31.700 -0.775 0.000 0.779 429 F N -0.598 119.156 119.950 -0.328 0.000 2.732 429 F HA 0.240 4.767 4.527 0.000 0.000 0.303 429 F C 1.560 177.251 175.800 -0.183 0.000 1.110 429 F CA 0.225 58.091 58.000 -0.223 0.000 1.355 429 F CB -0.225 38.668 39.000 -0.179 0.000 1.081 429 F HN -0.054 nan 8.300 nan 0.000 0.565 430 S N -0.317 115.347 115.700 -0.059 0.000 3.683 430 S HA -0.151 4.319 4.470 0.001 0.000 0.636 430 S C -0.533 174.061 174.600 -0.009 0.000 2.235 430 S CA 0.378 58.537 58.200 -0.068 0.000 2.445 430 S CB -0.855 62.286 63.200 -0.098 0.000 0.330 430 S HN 0.194 nan 8.310 nan 0.000 1.763 431 L N 0.139 121.368 121.223 0.010 0.000 2.441 431 L HA 0.760 5.100 4.340 0.001 0.000 0.240 431 L C 0.946 177.864 176.870 0.080 0.000 1.145 431 L CA -0.411 54.453 54.840 0.040 0.000 1.025 431 L CB 0.690 42.766 42.059 0.029 0.000 1.585 431 L HN 1.872 nan 8.230 nan 0.000 0.410 432 G N 0.021 108.870 108.800 0.082 0.000 2.725 432 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 432 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 432 G C -0.102 174.868 174.900 0.117 0.000 1.357 432 G CA 0.219 45.379 45.100 0.099 0.000 0.866 432 G HN 0.676 nan 8.290 nan 0.000 0.548 433 K N -0.043 120.447 120.400 0.150 0.000 2.486 433 K HA 0.094 4.414 4.320 0.001 0.000 0.194 433 K C 2.143 178.947 176.600 0.339 0.000 1.033 433 K CA 0.671 57.090 56.287 0.220 0.000 1.004 433 K CB 0.075 32.741 32.500 0.277 0.000 0.798 433 K HN 0.235 nan 8.250 nan 0.000 0.495 434 R N 0.943 121.584 120.500 0.236 0.000 2.312 434 R HA 0.195 4.535 4.340 0.001 0.000 0.205 434 R C 0.874 177.248 176.300 0.124 0.000 0.904 434 R CA -0.247 55.964 56.100 0.185 0.000 1.052 434 R CB -0.275 30.082 30.300 0.094 0.000 1.014 434 R HN 0.242 nan 8.270 nan 0.000 0.503 435 I N 1.731 122.367 120.570 0.110 0.000 3.156 435 I HA -0.259 3.912 4.170 0.001 0.000 0.327 435 I C 0.717 176.869 176.117 0.059 0.000 1.194 435 I CA 0.333 61.673 61.300 0.068 0.000 1.473 435 I CB 0.540 38.569 38.000 0.049 0.000 1.294 435 I HN 0.216 nan 8.210 nan 0.000 0.548 436 C N 8.062 127.401 119.300 0.066 0.000 1.912 436 C HA -0.124 4.336 4.460 0.001 0.000 0.414 436 C C 1.552 176.566 174.990 0.039 0.000 1.545 436 C CA 0.289 59.355 59.018 0.081 0.000 1.468 436 C CB -1.372 26.538 27.740 0.283 0.000 2.697 436 C HN 0.835 nan 8.230 nan 0.000 0.597 437 L N 5.625 126.871 121.223 0.039 0.000 2.645 437 L HA 0.302 4.643 4.340 0.001 0.000 0.235 437 L C 1.638 178.522 176.870 0.024 0.000 1.150 437 L CA 1.288 56.155 54.840 0.045 0.000 0.911 437 L CB -0.226 41.882 42.059 0.081 0.000 1.077 437 L HN 0.939 nan 8.230 nan 0.000 0.438 438 G N -1.509 107.301 108.800 0.016 0.000 2.945 438 G HA2 -0.071 3.890 3.960 0.001 0.000 0.225 438 G HA3 -0.071 3.890 3.960 0.001 0.000 0.225 438 G C 1.078 175.967 174.900 -0.018 0.000 1.046 438 G CA 0.315 45.422 45.100 0.011 0.000 0.842 438 G HN 0.416 nan 8.290 nan 0.000 0.543 439 E N 0.860 120.994 120.200 -0.109 0.000 2.236 439 E HA -0.182 4.168 4.350 0.001 0.000 0.205 439 E C 2.244 178.639 176.600 -0.341 0.000 1.028 439 E CA 1.558 57.646 56.400 -0.521 0.000 0.827 439 E CB -0.441 28.738 29.700 -0.869 0.000 0.735 439 E HN 0.316 nan 8.360 nan 0.000 0.470 440 G N 1.999 110.694 108.800 -0.175 0.000 2.666 440 G HA2 -0.277 3.683 3.960 0.001 0.000 0.215 440 G HA3 -0.277 3.683 3.960 0.001 0.000 0.215 440 G C 1.613 176.476 174.900 -0.063 0.000 1.294 440 G CA 1.499 46.533 45.100 -0.109 0.000 0.811 440 G HN 0.462 nan 8.290 nan 0.000 0.594 441 I N -0.009 120.545 120.570 -0.026 0.000 2.335 441 I HA -0.063 4.108 4.170 0.001 0.000 0.251 441 I C 2.907 179.040 176.117 0.026 0.000 1.129 441 I CA 1.413 62.713 61.300 -0.000 0.000 1.402 441 I CB -0.782 37.223 38.000 0.008 0.000 1.069 441 I HN 0.211 nan 8.210 nan 0.000 0.424 442 A N 2.453 125.297 122.820 0.040 0.000 1.849 442 A HA -0.206 4.115 4.320 0.001 0.000 0.217 442 A C 2.504 180.172 177.584 0.139 0.000 1.202 442 A CA 2.099 54.211 52.037 0.125 0.000 0.629 442 A CB -0.777 18.398 19.000 0.291 0.000 0.834 442 A HN 0.475 nan 8.150 nan 0.000 0.447 443 R N -1.022 119.528 120.500 0.084 0.000 2.189 443 R HA -0.033 4.307 4.340 0.001 0.000 0.223 443 R C 2.073 178.430 176.300 0.094 0.000 1.092 443 R CA 1.395 57.551 56.100 0.092 0.000 0.989 443 R CB -0.512 29.784 30.300 -0.007 0.000 0.876 443 R HN 0.570 nan 8.270 nan 0.000 0.457 444 T N 0.972 115.560 114.554 0.057 0.000 2.770 444 T HA -0.094 4.256 4.350 0.001 0.000 0.263 444 T C 1.514 176.251 174.700 0.062 0.000 1.039 444 T CA 1.158 63.297 62.100 0.064 0.000 1.142 444 T CB 0.002 68.879 68.868 0.015 0.000 0.868 444 T HN 0.364 nan 8.240 nan 0.000 0.435 445 E N 1.081 121.293 120.200 0.019 0.000 2.028 445 E HA -0.016 4.334 4.350 0.001 0.000 0.191 445 E C 2.305 178.966 176.600 0.103 0.000 0.988 445 E CA 0.721 57.082 56.400 -0.065 0.000 0.799 445 E CB -0.392 29.367 29.700 0.098 0.000 0.755 445 E HN 0.330 nan 8.360 nan 0.000 0.447 446 L N 0.325 121.657 121.223 0.181 0.000 2.103 446 L HA -0.255 4.085 4.340 0.001 0.000 0.215 446 L C 2.436 179.443 176.870 0.229 0.000 1.080 446 L CA 1.323 56.279 54.840 0.193 0.000 0.764 446 L CB -0.347 41.796 42.059 0.140 0.000 0.890 446 L HN 0.163 nan 8.230 nan 0.000 0.435 447 F N -0.134 119.866 119.950 0.083 0.000 2.123 447 F HA -0.076 4.451 4.527 0.000 0.000 0.289 447 F C 2.175 178.046 175.800 0.118 0.000 1.099 447 F CA 1.073 59.138 58.000 0.109 0.000 1.234 447 F CB -0.346 38.688 39.000 0.057 0.000 1.034 447 F HN -0.194 nan 8.300 nan 0.000 0.479 448 L N -0.571 120.574 121.223 -0.130 0.000 1.978 448 L HA -0.288 4.052 4.340 0.001 0.000 0.218 448 L C 2.559 179.297 176.870 -0.220 0.000 1.075 448 L CA 1.724 56.386 54.840 -0.297 0.000 0.767 448 L CB -1.050 40.830 42.059 -0.299 0.000 0.890 448 L HN 0.128 nan 8.230 nan 0.000 0.434 449 F N -0.521 119.413 119.950 -0.027 0.000 2.031 449 F HA -0.262 4.265 4.527 0.000 0.000 0.295 449 F C 2.448 178.268 175.800 0.034 0.000 1.133 449 F CA 1.345 59.341 58.000 -0.008 0.000 1.188 449 F CB -1.287 37.708 39.000 -0.008 0.000 0.974 449 F HN -0.079 nan 8.300 nan 0.000 0.473 450 F N 1.050 121.084 119.950 0.139 0.000 2.176 450 F HA -0.340 4.187 4.527 0.001 0.000 0.301 450 F C 2.475 178.259 175.800 -0.027 0.000 1.071 450 F CA 2.149 60.163 58.000 0.023 0.000 1.289 450 F CB -0.354 38.611 39.000 -0.058 0.000 1.028 450 F HN 0.127 nan 8.300 nan 0.000 0.494 451 T N -4.674 109.793 114.554 -0.145 0.000 2.953 451 T HA -0.046 4.304 4.350 0.001 0.000 0.247 451 T C 1.818 176.418 174.700 -0.166 0.000 1.029 451 T CA 1.077 63.016 62.100 -0.268 0.000 1.144 451 T CB -0.833 67.731 68.868 -0.507 0.000 0.870 451 T HN 0.151 nan 8.240 nan 0.000 0.446 452 T N 2.389 116.871 114.554 -0.119 0.000 2.803 452 T HA 0.069 4.419 4.350 0.001 0.000 0.269 452 T C 1.830 176.527 174.700 -0.004 0.000 1.052 452 T CA 1.171 63.240 62.100 -0.051 0.000 1.136 452 T CB -0.465 68.403 68.868 0.000 0.000 0.864 452 T HN 0.368 nan 8.240 nan 0.000 0.467 453 I N 0.369 120.972 120.570 0.054 0.000 2.141 453 I HA -0.030 4.141 4.170 0.001 0.000 0.236 453 I C 2.103 178.299 176.117 0.132 0.000 1.071 453 I CA 1.121 62.494 61.300 0.122 0.000 1.345 453 I CB -0.306 37.793 38.000 0.165 0.000 1.066 453 I HN 0.138 nan 8.210 nan 0.000 0.406 454 L N 0.730 121.999 121.223 0.077 0.000 2.642 454 L HA -0.194 4.146 4.340 0.001 0.000 0.236 454 L C 2.447 179.312 176.870 -0.008 0.000 1.169 454 L CA 0.736 55.606 54.840 0.051 0.000 0.851 454 L CB -0.392 41.594 42.059 -0.122 0.000 0.968 454 L HN 0.452 nan 8.230 nan 0.000 0.453 455 Q N -0.072 119.698 119.800 -0.051 0.000 2.107 455 Q HA -0.104 4.237 4.340 0.001 0.000 0.195 455 Q C 1.675 177.595 176.000 -0.132 0.000 0.964 455 Q CA 0.828 56.585 55.803 -0.078 0.000 0.833 455 Q CB 0.277 28.965 28.738 -0.083 0.000 0.910 455 Q HN 0.514 nan 8.270 nan 0.000 0.465 456 N N -0.722 117.839 118.700 -0.232 0.000 2.354 456 N HA 0.016 4.756 4.740 0.001 0.000 0.179 456 N C -0.211 174.884 175.510 -0.691 0.000 1.021 456 N CA 0.729 53.470 53.050 -0.515 0.000 0.887 456 N CB 0.300 38.330 38.487 -0.762 0.000 0.974 456 N HN 0.049 nan 8.380 nan 0.000 0.437 457 F N -0.642 119.282 119.950 -0.043 0.000 2.639 457 F HA 0.469 4.996 4.527 0.001 0.000 0.339 457 F C 0.299 176.132 175.800 0.056 0.000 1.071 457 F CA -1.073 56.926 58.000 -0.002 0.000 0.994 457 F CB 1.591 40.596 39.000 0.008 0.000 1.341 457 F HN -0.419 nan 8.300 nan 0.000 0.498 458 S N 1.420 117.308 115.700 0.313 0.000 2.614 458 S HA 0.679 5.150 4.470 0.001 0.000 0.288 458 S C -0.828 173.903 174.600 0.218 0.000 1.137 458 S CA -0.695 57.633 58.200 0.213 0.000 0.992 458 S CB 0.423 63.696 63.200 0.121 0.000 1.026 458 S HN 0.565 nan 8.310 nan 0.000 0.486 459 I N 2.700 123.397 120.570 0.211 0.000 2.612 459 I HA 0.922 5.092 4.170 0.001 0.000 0.295 459 I C -0.167 175.971 176.117 0.035 0.000 1.011 459 I CA -0.567 60.792 61.300 0.098 0.000 1.326 459 I CB 1.305 39.384 38.000 0.132 0.000 1.427 459 I HN 0.696 nan 8.210 nan 0.000 0.537 460 A N 3.584 126.377 122.820 -0.044 0.000 2.577 460 A HA 0.691 5.012 4.320 0.001 0.000 0.297 460 A C -0.749 176.789 177.584 -0.076 0.000 1.060 460 A CA -0.160 51.857 52.037 -0.033 0.000 0.697 460 A CB 1.330 20.322 19.000 -0.014 0.000 1.281 460 A HN 1.123 nan 8.150 nan 0.000 0.402 461 S N 1.443 117.113 115.700 -0.050 0.000 2.564 461 S HA 0.816 5.286 4.470 0.001 0.000 0.274 461 S C -2.581 171.995 174.600 -0.039 0.000 1.124 461 S CA -1.053 57.112 58.200 -0.058 0.000 0.869 461 S CB 1.981 65.160 63.200 -0.035 0.000 1.105 461 S HN 0.585 nan 8.310 nan 0.000 0.472 462 P HA 0.182 nan 4.420 nan 0.000 0.269 462 P C -0.620 176.665 177.300 -0.026 0.000 1.376 462 P CA 0.105 63.185 63.100 -0.033 0.000 0.775 462 P CB -0.372 31.305 31.700 -0.038 0.000 1.345 463 V N 0.552 120.452 119.914 -0.024 0.000 2.789 463 V HA 0.362 4.482 4.120 0.001 0.000 0.311 463 V C -2.437 173.641 176.094 -0.026 0.000 1.073 463 V CA -2.308 59.978 62.300 -0.022 0.000 0.921 463 V CB 2.245 34.056 31.823 -0.019 0.000 1.009 463 V HN -0.121 nan 8.190 nan 0.000 0.426 464 P HA 0.231 nan 4.420 nan 0.000 0.269 464 P C -2.200 175.069 177.300 -0.052 0.000 1.215 464 P CA -1.108 61.972 63.100 -0.034 0.000 0.780 464 P CB 0.346 32.029 31.700 -0.029 0.000 0.898 465 P HA -0.158 nan 4.420 nan 0.000 0.216 465 P C 0.987 178.204 177.300 -0.139 0.000 1.153 465 P CA 1.377 64.409 63.100 -0.112 0.000 0.848 465 P CB -0.148 31.480 31.700 -0.120 0.000 0.787 466 E N -0.653 119.484 120.200 -0.105 0.000 2.416 466 E HA -0.051 4.299 4.350 0.001 0.000 0.189 466 E C 0.015 176.578 176.600 -0.062 0.000 1.091 466 E CA 0.733 57.077 56.400 -0.092 0.000 0.889 466 E CB -0.633 29.028 29.700 -0.065 0.000 1.015 466 E HN 0.228 nan 8.360 nan 0.000 0.479 467 D N -0.037 120.327 120.400 -0.060 0.000 2.474 467 D HA 0.181 4.822 4.640 0.001 0.000 0.213 467 D C 0.105 176.378 176.300 -0.046 0.000 1.120 467 D CA -0.261 53.713 54.000 -0.043 0.000 0.836 467 D CB 0.578 41.358 40.800 -0.034 0.000 1.019 467 D HN 0.099 nan 8.370 nan 0.000 0.507 468 I N 1.419 121.949 120.570 -0.066 0.000 2.529 468 I HA 0.136 4.306 4.170 0.001 0.000 0.284 468 I C 0.117 176.197 176.117 -0.062 0.000 1.082 468 I CA 0.064 61.319 61.300 -0.075 0.000 1.406 468 I CB 0.702 38.637 38.000 -0.109 0.000 1.405 468 I HN -0.093 nan 8.210 nan 0.000 0.548 469 D N 6.810 127.179 120.400 -0.052 0.000 2.461 469 D HA 0.273 4.913 4.640 0.001 0.000 0.240 469 D C 0.415 176.697 176.300 -0.030 0.000 1.094 469 D CA -0.390 53.594 54.000 -0.026 0.000 0.868 469 D CB 0.909 41.705 40.800 -0.007 0.000 1.062 469 D HN 0.362 nan 8.370 nan 0.000 0.530 470 L N 2.954 124.167 121.223 -0.017 0.000 2.682 470 L HA 0.090 4.431 4.340 0.001 0.000 0.240 470 L C 0.966 177.915 176.870 0.132 0.000 1.178 470 L CA 0.048 54.894 54.840 0.010 0.000 0.970 470 L CB -0.718 41.348 42.059 0.011 0.000 1.179 470 L HN 0.360 nan 8.230 nan 0.000 0.435 471 T N -2.709 111.895 114.554 0.084 0.000 2.897 471 T HA 0.352 4.703 4.350 0.001 0.000 0.294 471 T C -2.418 172.339 174.700 0.095 0.000 1.004 471 T CA -1.878 60.275 62.100 0.089 0.000 1.106 471 T CB 0.913 69.814 68.868 0.056 0.000 0.949 471 T HN -0.145 nan 8.240 nan 0.000 0.520 472 P HA 0.213 nan 4.420 nan 0.000 0.267 472 P C 0.580 177.915 177.300 0.058 0.000 1.205 472 P CA -0.451 62.695 63.100 0.077 0.000 0.765 472 P CB 0.505 32.229 31.700 0.039 0.000 0.828 473 R N 1.889 122.429 120.500 0.068 0.000 2.285 473 R HA -0.051 4.289 4.340 0.001 0.000 0.213 473 R C -0.079 176.236 176.300 0.025 0.000 1.068 473 R CA 1.111 57.243 56.100 0.054 0.000 1.004 473 R CB 0.228 30.574 30.300 0.077 0.000 0.873 473 R HN 0.429 nan 8.270 nan 0.000 0.467 474 E N -0.576 119.629 120.200 0.008 0.000 2.397 474 E HA 0.187 4.538 4.350 0.001 0.000 0.293 474 E C -2.070 174.495 176.600 -0.060 0.000 0.930 474 E CA -0.291 56.091 56.400 -0.030 0.000 0.793 474 E CB 1.872 31.528 29.700 -0.072 0.000 1.259 474 E HN 0.033 nan 8.360 nan 0.000 0.406 475 S N 2.292 117.961 115.700 -0.053 0.000 2.566 475 S HA 0.996 5.467 4.470 0.001 0.000 0.298 475 S C 0.010 174.547 174.600 -0.105 0.000 1.083 475 S CA 0.432 58.583 58.200 -0.082 0.000 0.978 475 S CB 1.307 64.485 63.200 -0.036 0.000 1.073 475 S HN 0.872 nan 8.310 nan 0.000 0.491 476 G N 1.222 109.918 108.800 -0.174 0.000 2.579 476 G HA2 0.044 4.004 3.960 0.001 0.000 0.080 476 G HA3 0.044 4.004 3.960 0.001 0.000 0.080 476 G C 0.122 174.770 174.900 -0.421 0.000 1.040 476 G CA 0.125 45.129 45.100 -0.159 0.000 1.118 476 G HN 1.274 nan 8.290 nan 0.000 0.485 477 V N 1.917 121.627 119.914 -0.340 0.000 3.590 477 V HA 0.510 4.630 4.120 0.001 0.000 0.272 477 V C 0.773 176.611 176.094 -0.427 0.000 1.233 477 V CA 2.000 64.010 62.300 -0.485 0.000 1.182 477 V CB -0.539 31.233 31.823 -0.085 0.000 0.901 477 V HN 1.897 nan 8.190 nan 0.000 0.485 478 G N 0.182 108.717 108.800 -0.442 0.000 2.617 478 G HA2 0.231 4.192 3.960 0.001 0.000 0.305 478 G HA3 0.231 4.192 3.960 0.001 0.000 0.305 478 G C -1.420 173.304 174.900 -0.293 0.000 1.436 478 G CA -0.772 44.109 45.100 -0.365 0.000 1.036 478 G HN 0.079 nan 8.290 nan 0.000 0.589 479 N N 1.135 119.762 118.700 -0.122 0.000 2.437 479 N HA 0.323 5.064 4.740 0.001 0.000 0.243 479 N C 0.101 175.638 175.510 0.044 0.000 1.041 479 N CA -0.242 52.764 53.050 -0.072 0.000 0.940 479 N CB 2.016 40.449 38.487 -0.091 0.000 1.133 479 N HN 0.260 nan 8.380 nan 0.000 0.506 480 V N 5.166 125.103 119.914 0.039 0.000 2.372 480 V HA 0.210 4.330 4.120 0.001 0.000 0.261 480 V C -1.869 174.324 176.094 0.166 0.000 1.055 480 V CA -1.527 60.857 62.300 0.141 0.000 0.930 480 V CB 0.687 32.540 31.823 0.049 0.000 1.031 480 V HN 0.419 nan 8.190 nan 0.000 0.479 481 P HA 0.143 nan 4.420 nan 0.000 0.269 481 P C -2.232 175.204 177.300 0.227 0.000 1.209 481 P CA -0.816 62.446 63.100 0.270 0.000 0.776 481 P CB 0.002 31.930 31.700 0.381 0.000 0.876 482 P HA 0.004 nan 4.420 nan 0.000 0.272 482 P C -0.566 176.870 177.300 0.227 0.000 1.254 482 P CA 0.004 63.198 63.100 0.155 0.000 0.795 482 P CB 0.387 32.143 31.700 0.092 0.000 1.022 483 S N -0.230 115.595 115.700 0.208 0.000 2.616 483 S HA 0.665 5.136 4.470 0.001 0.000 0.277 483 S C -0.541 174.212 174.600 0.255 0.000 1.234 483 S CA -0.344 57.978 58.200 0.204 0.000 1.028 483 S CB 0.272 63.516 63.200 0.074 0.000 0.988 483 S HN 0.568 nan 8.310 nan 0.000 0.522 484 Y N -1.658 118.585 120.300 -0.095 0.000 2.625 484 Y HA 0.582 5.132 4.550 0.000 0.000 0.338 484 Y C -1.033 174.779 175.900 -0.146 0.000 1.123 484 Y CA -1.467 56.569 58.100 -0.107 0.000 1.046 484 Y CB 0.645 39.043 38.460 -0.103 0.000 1.299 484 Y HN 0.545 nan 8.280 nan 0.000 0.464 485 Q N 2.532 122.266 119.800 -0.111 0.000 2.257 485 Q HA 0.614 4.954 4.340 0.001 0.000 0.255 485 Q C -1.193 174.681 176.000 -0.210 0.000 0.920 485 Q CA -0.499 55.182 55.803 -0.204 0.000 0.927 485 Q CB 2.651 31.319 28.738 -0.117 0.000 1.229 485 Q HN 0.883 nan 8.270 nan 0.000 0.433 486 I N 2.177 122.537 120.570 -0.350 0.000 2.775 486 I HA 0.368 4.538 4.170 0.001 0.000 0.295 486 I C -1.465 174.361 176.117 -0.485 0.000 1.287 486 I CA -0.824 60.244 61.300 -0.388 0.000 1.029 486 I CB 1.895 39.603 38.000 -0.485 0.000 1.282 486 I HN 0.606 nan 8.210 nan 0.000 0.426 487 R N 5.497 125.747 120.500 -0.418 0.000 2.409 487 R HA 0.485 4.826 4.340 0.001 0.000 0.313 487 R C -1.914 174.174 176.300 -0.354 0.000 0.953 487 R CA -0.574 55.317 56.100 -0.347 0.000 0.849 487 R CB 0.865 31.058 30.300 -0.177 0.000 1.171 487 R HN 0.264 nan 8.270 nan 0.000 0.458 488 F N 3.931 123.750 119.950 -0.218 0.000 2.438 488 F HA 0.245 4.772 4.527 0.000 0.000 0.360 488 F C 0.248 175.953 175.800 -0.159 0.000 1.118 488 F CA -0.594 57.247 58.000 -0.264 0.000 1.164 488 F CB 0.770 39.407 39.000 -0.604 0.000 1.131 488 F HN 0.325 nan 8.300 nan 0.000 0.527 489 L N 4.554 125.880 121.223 0.171 0.000 2.255 489 L HA 0.515 4.855 4.340 0.001 0.000 0.289 489 L C 0.550 177.593 176.870 0.289 0.000 1.046 489 L CA -0.961 53.978 54.840 0.165 0.000 0.816 489 L CB 0.772 42.887 42.059 0.093 0.000 1.197 489 L HN 0.685 nan 8.230 nan 0.000 0.427 490 A N 5.098 128.121 122.820 0.338 0.000 2.565 490 A HA 0.234 4.554 4.320 0.001 0.000 0.237 490 A C 0.355 177.814 177.584 -0.209 0.000 1.053 490 A CA 0.175 52.341 52.037 0.214 0.000 0.755 490 A CB 0.110 19.196 19.000 0.144 0.000 0.980 490 A HN 0.794 nan 8.150 nan 0.000 0.506 491 R N 1.024 121.337 120.500 -0.311 0.000 2.596 491 R HA 0.606 4.946 4.340 0.001 0.000 0.267 491 R C -0.470 175.531 176.300 -0.499 0.000 1.026 491 R CA -0.741 55.142 56.100 -0.362 0.000 1.087 491 R CB 0.850 31.043 30.300 -0.178 0.000 1.132 491 R HN 0.876 nan 8.270 nan 0.000 0.531 492 H N 0.000 119.062 119.070 -0.014 0.000 2.539 492 H HA 0.000 4.556 4.556 0.001 0.000 0.296 492 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 492 H CB 0.000 29.764 29.762 0.004 0.000 1.292 492 H HN 0.000 nan 8.280 nan 0.000 0.496