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_F 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 3.967 3.960 0.011 0.000 0.244 28 G C 0.000 174.973 174.900 0.121 0.000 0.946 28 G CA 0.000 45.147 45.100 0.078 0.000 0.502 29 K N -1.214 119.252 120.400 0.110 0.000 1.929 29 K HA -0.226 4.100 4.320 0.011 0.000 0.545 29 K C -0.581 176.113 176.600 0.157 0.000 1.695 29 K CA 1.189 57.551 56.287 0.125 0.000 1.020 29 K CB -1.203 31.381 32.500 0.140 0.000 1.614 29 K HN 0.465 nan 8.250 nan 0.000 0.730 30 L N -1.802 119.485 121.223 0.108 0.000 2.267 30 L HA 0.629 4.976 4.340 0.011 0.000 0.264 30 L C -2.227 174.485 176.870 -0.262 0.000 1.021 30 L CA -3.011 51.833 54.840 0.007 0.000 0.861 30 L CB 1.103 43.116 42.059 -0.078 0.000 1.443 30 L HN 0.557 nan 8.230 nan 0.000 0.475 31 P HA 0.061 nan 4.420 nan 0.000 0.273 31 P C -2.572 174.445 177.300 -0.472 0.000 1.258 31 P CA -0.698 61.556 63.100 -1.410 0.000 0.802 31 P CB -0.456 30.750 31.700 -0.824 0.000 1.040 32 P HA 0.126 nan 4.420 nan 0.000 0.268 32 P C -0.436 177.114 177.300 0.416 0.000 1.204 32 P CA 0.472 63.642 63.100 0.117 0.000 0.768 32 P CB 0.406 32.131 31.700 0.043 0.000 0.842 33 G N 3.620 112.672 108.800 0.419 0.000 2.719 33 G HA2 0.529 4.496 3.960 0.011 0.000 0.298 33 G HA3 0.529 4.496 3.960 0.011 0.000 0.298 33 G C -2.822 172.347 174.900 0.448 0.000 1.433 33 G CA -1.260 44.120 45.100 0.468 0.000 1.034 33 G HN 0.306 nan 8.290 nan 0.000 0.517 34 P HA 0.121 nan 4.420 nan 0.000 0.273 34 P C 0.584 177.950 177.300 0.109 0.000 1.258 34 P CA -0.200 63.050 63.100 0.250 0.000 0.802 34 P CB 0.612 32.389 31.700 0.128 0.000 1.040 35 S N 1.394 117.123 115.700 0.049 0.000 2.670 35 S HA 0.052 4.529 4.470 0.011 0.000 0.308 35 S C -1.646 172.889 174.600 -0.108 0.000 1.232 35 S CA -0.920 57.264 58.200 -0.028 0.000 1.126 35 S CB -0.902 62.288 63.200 -0.016 0.000 0.897 35 S HN 0.239 nan 8.310 nan 0.000 0.508 36 P HA 0.201 nan 4.420 nan 0.000 0.211 36 P C -0.622 176.490 177.300 -0.312 0.000 1.833 36 P CA -0.559 62.239 63.100 -0.503 0.000 0.938 36 P CB -0.261 30.624 31.700 -1.359 0.000 1.808 37 L N 1.138 122.267 121.223 -0.157 0.000 2.720 37 L HA -0.043 4.304 4.340 0.011 0.000 0.289 37 L C -1.729 175.092 176.870 -0.082 0.000 1.232 37 L CA -0.118 54.667 54.840 -0.092 0.000 0.915 37 L CB -1.609 40.425 42.059 -0.042 0.000 1.184 37 L HN 0.089 nan 8.230 nan 0.000 0.491 38 P HA -0.015 nan 4.420 nan 0.000 0.261 38 P C 0.843 178.139 177.300 -0.006 0.000 1.158 38 P CA 0.528 63.603 63.100 -0.042 0.000 0.758 38 P CB 0.531 32.214 31.700 -0.029 0.000 0.763 39 V N 1.852 121.769 119.914 0.005 0.000 0.631 39 V HA -0.355 3.772 4.120 0.011 0.000 0.092 39 V C 1.985 178.127 176.094 0.079 0.000 1.502 39 V CA 2.106 64.438 62.300 0.053 0.000 3.284 39 V CB -2.011 29.866 31.823 0.090 0.000 0.547 39 V HN 0.450 nan 8.190 nan 0.000 0.554 40 L N 2.025 123.323 121.223 0.124 0.000 2.563 40 L HA -0.036 4.311 4.340 0.011 0.000 0.230 40 L C 1.935 178.850 176.870 0.075 0.000 1.162 40 L CA 2.415 57.358 54.840 0.171 0.000 0.812 40 L CB -2.663 39.466 42.059 0.116 0.000 0.935 40 L HN 1.148 nan 8.230 nan 0.000 0.451 41 G N 1.044 109.843 108.800 -0.001 0.000 2.627 41 G HA2 -0.426 3.541 3.960 0.011 0.000 0.312 41 G HA3 -0.426 3.541 3.960 0.011 0.000 0.312 41 G C 0.735 175.630 174.900 -0.010 0.000 1.299 41 G CA 0.683 45.771 45.100 -0.020 0.000 0.989 41 G HN 0.501 nan 8.290 nan 0.000 0.547 42 N N 0.464 119.183 118.700 0.031 0.000 2.270 42 N HA 0.202 4.949 4.740 0.011 0.000 0.198 42 N C 2.053 177.579 175.510 0.026 0.000 1.117 42 N CA 0.186 53.257 53.050 0.034 0.000 0.845 42 N CB 0.158 38.689 38.487 0.073 0.000 0.980 42 N HN 0.445 nan 8.380 nan 0.000 0.486 43 L N 1.374 122.621 121.223 0.040 0.000 2.058 43 L HA -0.288 4.059 4.340 0.011 0.000 0.226 43 L C 1.651 178.549 176.870 0.047 0.000 1.089 43 L CA 1.848 56.730 54.840 0.070 0.000 0.799 43 L CB -0.630 41.521 42.059 0.153 0.000 0.900 43 L HN 0.273 nan 8.230 nan 0.000 0.442 44 L N -1.472 119.773 121.223 0.036 0.000 2.131 44 L HA -0.210 4.136 4.340 0.011 0.000 0.210 44 L C 2.220 179.096 176.870 0.010 0.000 1.092 44 L CA 1.119 55.972 54.840 0.022 0.000 0.759 44 L CB -0.526 41.543 42.059 0.017 0.000 0.903 44 L HN 0.402 nan 8.230 nan 0.000 0.435 45 Q N -1.301 118.501 119.800 0.002 0.000 2.360 45 Q HA 0.149 4.496 4.340 0.011 0.000 0.202 45 Q C 0.218 176.203 176.000 -0.025 0.000 0.915 45 Q CA 0.241 56.035 55.803 -0.014 0.000 0.943 45 Q CB 0.156 28.878 28.738 -0.028 0.000 1.064 45 Q HN 0.234 nan 8.270 nan 0.000 0.511 46 M N 1.437 121.029 119.600 -0.014 0.000 2.228 46 M HA 0.057 4.544 4.480 0.011 0.000 0.351 46 M C 0.217 176.505 176.300 -0.021 0.000 1.233 46 M CA -0.143 55.141 55.300 -0.027 0.000 1.129 46 M CB 0.241 32.829 32.600 -0.021 0.000 1.604 46 M HN 0.159 nan 8.290 nan 0.000 0.457 47 D N 2.593 122.968 120.400 -0.040 0.000 2.362 47 D HA 0.041 4.688 4.640 0.011 0.000 0.242 47 D C 0.939 177.235 176.300 -0.007 0.000 1.132 47 D CA -0.036 53.947 54.000 -0.029 0.000 0.907 47 D CB 1.327 42.102 40.800 -0.041 0.000 1.195 47 D HN 0.615 nan 8.370 nan 0.000 0.429 48 R N 2.960 123.457 120.500 -0.005 0.000 2.082 48 R HA -0.185 4.162 4.340 0.011 0.000 0.228 48 R C 2.045 178.344 176.300 -0.002 0.000 1.140 48 R CA 1.655 57.753 56.100 -0.002 0.000 0.920 48 R CB -0.317 29.962 30.300 -0.036 0.000 0.828 48 R HN 0.481 nan 8.270 nan 0.000 0.430 49 K N -0.522 119.862 120.400 -0.026 0.000 2.169 49 K HA -0.209 4.118 4.320 0.011 0.000 0.213 49 K C 0.591 177.202 176.600 0.018 0.000 1.050 49 K CA 2.078 58.350 56.287 -0.024 0.000 0.935 49 K CB -0.233 32.255 32.500 -0.020 0.000 0.722 49 K HN 0.549 nan 8.250 nan 0.000 0.468 50 G N -2.808 106.008 108.800 0.026 0.000 2.360 50 G HA2 0.108 4.075 3.960 0.011 0.000 0.276 50 G HA3 0.108 4.075 3.960 0.011 0.000 0.276 50 G C -0.208 174.641 174.900 -0.084 0.000 1.256 50 G CA -0.290 44.837 45.100 0.046 0.000 0.890 50 G HN 0.031 nan 8.290 nan 0.000 0.486 51 L N -0.098 121.036 121.223 -0.149 0.000 2.249 51 L HA 0.209 4.556 4.340 0.011 0.000 0.207 51 L C 2.644 179.082 176.870 -0.720 0.000 1.090 51 L CA 0.550 55.066 54.840 -0.539 0.000 0.802 51 L CB -0.122 41.607 42.059 -0.551 0.000 0.947 51 L HN 0.437 nan 8.230 nan 0.000 0.453 52 L N 0.265 121.378 121.223 -0.184 0.000 2.034 52 L HA -0.104 4.243 4.340 0.011 0.000 0.203 52 L C 2.518 179.380 176.870 -0.012 0.000 1.074 52 L CA 1.558 56.408 54.840 0.016 0.000 0.748 52 L CB -0.414 41.760 42.059 0.192 0.000 0.905 52 L HN 0.048 nan 8.230 nan 0.000 0.439 53 R N -0.851 119.638 120.500 -0.019 0.000 2.377 53 R HA -0.060 4.286 4.340 0.011 0.000 0.207 53 R C 2.082 178.359 176.300 -0.037 0.000 1.075 53 R CA 1.262 57.355 56.100 -0.012 0.000 1.035 53 R CB -0.628 29.664 30.300 -0.012 0.000 0.857 53 R HN 0.549 nan 8.270 nan 0.000 0.475 54 S N -1.405 114.226 115.700 -0.114 0.000 2.444 54 S HA 0.079 4.556 4.470 0.011 0.000 0.223 54 S C 1.246 175.839 174.600 -0.011 0.000 1.054 54 S CA 0.074 58.196 58.200 -0.131 0.000 0.947 54 S CB -0.214 62.824 63.200 -0.270 0.000 0.850 54 S HN 0.280 nan 8.310 nan 0.000 0.527 55 F N 2.764 122.719 119.950 0.008 0.000 2.075 55 F HA 0.063 4.597 4.527 0.012 0.000 0.297 55 F C 2.127 177.994 175.800 0.112 0.000 1.113 55 F CA 0.623 58.687 58.000 0.107 0.000 1.218 55 F CB -1.249 37.794 39.000 0.071 0.000 0.984 55 F HN 0.177 nan 8.300 nan 0.000 0.472 56 L N -0.564 120.821 121.223 0.269 0.000 2.197 56 L HA -0.261 4.086 4.340 0.011 0.000 0.215 56 L C 2.488 179.403 176.870 0.076 0.000 1.095 56 L CA 1.396 56.334 54.840 0.162 0.000 0.764 56 L CB -0.634 41.491 42.059 0.110 0.000 0.897 56 L HN 0.150 nan 8.230 nan 0.000 0.436 57 R N -0.385 120.134 120.500 0.032 0.000 2.112 57 R HA 0.050 4.396 4.340 0.011 0.000 0.216 57 R C 2.208 178.438 176.300 -0.118 0.000 1.080 57 R CA 0.520 56.603 56.100 -0.028 0.000 0.996 57 R CB -0.068 30.214 30.300 -0.030 0.000 0.902 57 R HN 0.299 nan 8.270 nan 0.000 0.449 58 L N 0.573 121.671 121.223 -0.208 0.000 2.353 58 L HA -0.102 4.245 4.340 0.011 0.000 0.220 58 L C 2.595 179.013 176.870 -0.753 0.000 1.133 58 L CA 0.894 55.393 54.840 -0.568 0.000 0.798 58 L CB -0.337 41.242 42.059 -0.800 0.000 0.922 58 L HN 0.193 nan 8.230 nan 0.000 0.445 59 R N 0.428 120.707 120.500 -0.368 0.000 2.073 59 R HA -0.131 4.215 4.340 0.011 0.000 0.229 59 R C 1.911 178.172 176.300 -0.065 0.000 1.120 59 R CA 1.018 57.031 56.100 -0.145 0.000 0.967 59 R CB 0.080 30.431 30.300 0.086 0.000 0.862 59 R HN 0.257 nan 8.270 nan 0.000 0.436 60 E N 0.515 120.687 120.200 -0.046 0.000 2.396 60 E HA -0.208 4.149 4.350 0.011 0.000 0.200 60 E C 1.266 177.871 176.600 0.007 0.000 1.023 60 E CA 1.017 57.415 56.400 -0.004 0.000 0.857 60 E CB 0.101 29.799 29.700 -0.003 0.000 0.775 60 E HN 0.409 nan 8.360 nan 0.000 0.525 61 K N -0.430 119.965 120.400 -0.008 0.000 2.267 61 K HA 0.072 4.398 4.320 0.011 0.000 0.213 61 K C 0.845 177.588 176.600 0.238 0.000 1.060 61 K CA 0.056 56.415 56.287 0.119 0.000 0.935 61 K CB 0.341 32.951 32.500 0.182 0.000 1.096 61 K HN 0.041 nan 8.250 nan 0.000 0.468 62 Y N 1.580 121.759 120.300 -0.201 0.000 2.775 62 Y HA 0.168 4.725 4.550 0.011 0.000 0.349 62 Y C 1.084 176.995 175.900 0.019 0.000 1.094 62 Y CA -0.627 57.417 58.100 -0.092 0.000 1.467 62 Y CB 0.230 38.626 38.460 -0.106 0.000 1.272 62 Y HN 0.528 nan 8.280 nan 0.000 0.515 63 G N 1.499 110.395 108.800 0.160 0.000 2.591 63 G HA2 -0.431 3.535 3.960 0.011 0.000 0.298 63 G HA3 -0.431 3.535 3.960 0.011 0.000 0.298 63 G C 0.324 175.355 174.900 0.217 0.000 1.195 63 G CA 1.044 46.243 45.100 0.165 0.000 0.989 63 G HN 0.457 nan 8.290 nan 0.000 0.551 64 D N -0.614 119.930 120.400 0.240 0.000 2.355 64 D HA 0.409 5.055 4.640 0.011 0.000 0.206 64 D C 0.623 177.065 176.300 0.237 0.000 1.010 64 D CA 0.903 55.046 54.000 0.238 0.000 0.875 64 D CB 0.842 41.753 40.800 0.185 0.000 0.966 64 D HN 0.389 nan 8.370 nan 0.000 0.512 65 V N 1.170 121.247 119.914 0.273 0.000 2.709 65 V HA 0.573 4.700 4.120 0.011 0.000 0.308 65 V C -1.272 174.959 176.094 0.229 0.000 1.062 65 V CA -0.978 61.374 62.300 0.087 0.000 0.901 65 V CB 1.785 33.627 31.823 0.032 0.000 1.003 65 V HN 0.058 nan 8.190 nan 0.000 0.425 66 F N 0.508 120.375 119.950 -0.138 0.000 2.650 66 F HA 0.620 5.153 4.527 0.010 0.000 0.310 66 F C -0.390 175.279 175.800 -0.219 0.000 1.112 66 F CA -0.936 56.994 58.000 -0.118 0.000 0.986 66 F CB 1.183 40.131 39.000 -0.086 0.000 1.285 66 F HN 0.223 nan 8.300 nan 0.000 0.440 67 T N 2.887 117.406 114.554 -0.059 0.000 2.739 67 T HA 0.436 4.793 4.350 0.011 0.000 0.298 67 T C -0.692 173.946 174.700 -0.103 0.000 0.929 67 T CA -0.369 61.608 62.100 -0.206 0.000 1.014 67 T CB 0.692 69.438 68.868 -0.205 0.000 0.914 67 T HN 0.715 nan 8.240 nan 0.000 0.509 68 V N 6.258 126.053 119.914 -0.198 0.000 2.357 68 V HA 0.412 4.539 4.120 0.011 0.000 0.284 68 V C -1.186 174.830 176.094 -0.129 0.000 1.018 68 V CA -0.931 61.347 62.300 -0.036 0.000 0.841 68 V CB 0.467 32.315 31.823 0.041 0.000 0.991 68 V HN 0.785 nan 8.190 nan 0.000 0.437 69 Y N 6.748 126.998 120.300 -0.084 0.000 2.640 69 Y HA 0.322 4.877 4.550 0.009 0.000 0.355 69 Y C 0.864 176.686 175.900 -0.131 0.000 1.088 69 Y CA -0.542 57.497 58.100 -0.102 0.000 1.443 69 Y CB 0.178 38.595 38.460 -0.071 0.000 1.224 69 Y HN 0.468 nan 8.280 nan 0.000 0.516 70 L N 4.840 126.011 121.223 -0.087 0.000 2.449 70 L HA 0.123 4.470 4.340 0.011 0.000 0.266 70 L C 1.262 178.019 176.870 -0.189 0.000 1.321 70 L CA 0.469 55.219 54.840 -0.150 0.000 1.194 70 L CB -1.201 40.728 42.059 -0.215 0.000 1.384 70 L HN 1.036 nan 8.230 nan 0.000 0.438 71 G N 1.828 110.513 108.800 -0.191 0.000 2.509 71 G HA2 -0.310 3.657 3.960 0.011 0.000 0.259 71 G HA3 -0.310 3.657 3.960 0.011 0.000 0.259 71 G C 0.541 175.357 174.900 -0.140 0.000 1.169 71 G CA 0.088 44.996 45.100 -0.320 0.000 0.953 71 G HN 0.433 nan 8.290 nan 0.000 0.563 72 S N 1.975 117.577 115.700 -0.163 0.000 2.786 72 S HA 0.233 4.710 4.470 0.011 0.000 0.223 72 S C 0.816 175.409 174.600 -0.010 0.000 0.956 72 S CA 1.376 59.544 58.200 -0.053 0.000 0.961 72 S CB -0.459 62.709 63.200 -0.054 0.000 0.784 72 S HN 0.767 nan 8.310 nan 0.000 0.519 73 R N 1.059 121.547 120.500 -0.019 0.000 2.574 73 R HA 0.490 4.837 4.340 0.011 0.000 0.288 73 R C -3.646 172.609 176.300 -0.074 0.000 1.004 73 R CA -2.099 53.985 56.100 -0.028 0.000 0.895 73 R CB 1.267 31.529 30.300 -0.063 0.000 1.191 73 R HN -0.103 nan 8.270 nan 0.000 0.444 74 P HA 0.221 nan 4.420 nan 0.000 0.296 74 P C -0.467 176.616 177.300 -0.361 0.000 1.306 74 P CA -0.526 62.265 63.100 -0.515 0.000 0.818 74 P CB 1.962 33.216 31.700 -0.743 0.000 0.969 75 V N 1.314 120.983 119.914 -0.409 0.000 3.130 75 V HA 0.761 4.888 4.120 0.011 0.000 0.310 75 V C -0.735 175.109 176.094 -0.417 0.000 1.158 75 V CA -1.192 60.908 62.300 -0.333 0.000 1.029 75 V CB 2.002 33.588 31.823 -0.395 0.000 1.057 75 V HN 0.304 nan 8.190 nan 0.000 0.436 76 V N 0.613 120.308 119.914 -0.366 0.000 2.444 76 V HA 0.707 4.833 4.120 0.011 0.000 0.294 76 V C 0.270 176.019 176.094 -0.575 0.000 1.022 76 V CA -0.634 61.384 62.300 -0.470 0.000 0.850 76 V CB 0.742 32.352 31.823 -0.356 0.000 0.992 76 V HN 0.833 nan 8.190 nan 0.000 0.426 77 V N 5.054 124.421 119.914 -0.911 0.000 3.441 77 V HA 0.361 4.488 4.120 0.011 0.000 0.300 77 V C 0.620 176.324 176.094 -0.650 0.000 1.091 77 V CA -0.209 61.507 62.300 -0.974 0.000 1.099 77 V CB 1.334 32.167 31.823 -1.650 0.000 1.138 77 V HN 0.839 nan 8.190 nan 0.000 0.471 78 L N 0.504 121.457 121.223 -0.449 0.000 3.088 78 L HA 0.233 4.580 4.340 0.011 0.000 0.337 78 L C 0.026 176.820 176.870 -0.127 0.000 1.293 78 L CA -0.411 54.255 54.840 -0.291 0.000 0.784 78 L CB 0.697 42.558 42.059 -0.329 0.000 1.215 78 L HN 0.633 nan 8.230 nan 0.000 0.581 79 C N 1.067 120.328 119.300 -0.064 0.000 2.905 79 C HA 0.380 4.847 4.460 0.011 0.000 0.371 79 C C 1.585 176.629 174.990 0.090 0.000 1.299 79 C CA 1.046 60.102 59.018 0.064 0.000 2.016 79 C CB -0.557 27.280 27.740 0.162 0.000 2.596 79 C HN 0.857 nan 8.230 nan 0.000 0.747 80 G N 1.106 109.984 108.800 0.130 0.000 2.755 80 G HA2 -0.120 3.846 3.960 0.011 0.000 0.686 80 G HA3 -0.120 3.846 3.960 0.011 0.000 0.686 80 G C 0.201 175.175 174.900 0.123 0.000 1.427 80 G CA -0.141 45.047 45.100 0.147 0.000 0.873 80 G HN 0.883 nan 8.290 nan 0.000 0.580 81 T N 0.649 115.289 114.554 0.144 0.000 2.668 81 T HA -0.080 4.276 4.350 0.011 0.000 0.262 81 T C 1.999 176.699 174.700 -0.000 0.000 1.045 81 T CA 1.966 64.091 62.100 0.040 0.000 1.152 81 T CB -0.352 68.456 68.868 -0.100 0.000 0.864 81 T HN 0.651 nan 8.240 nan 0.000 0.419 82 D N 1.643 122.082 120.400 0.065 0.000 2.116 82 D HA -0.104 4.542 4.640 0.011 0.000 0.193 82 D C 2.368 178.725 176.300 0.095 0.000 0.998 82 D CA 1.445 55.491 54.000 0.078 0.000 0.836 82 D CB -0.396 40.491 40.800 0.146 0.000 0.951 82 D HN 0.402 nan 8.370 nan 0.000 0.449 83 A N 0.985 123.878 122.820 0.121 0.000 2.076 83 A HA -0.146 4.181 4.320 0.011 0.000 0.220 83 A C 2.197 179.819 177.584 0.063 0.000 1.160 83 A CA 0.740 52.870 52.037 0.156 0.000 0.653 83 A CB -0.371 18.704 19.000 0.125 0.000 0.801 83 A HN 0.145 nan 8.150 nan 0.000 0.455 84 I N -0.597 119.978 120.570 0.007 0.000 2.233 84 I HA -0.154 4.023 4.170 0.011 0.000 0.243 84 I C 2.472 178.558 176.117 -0.051 0.000 1.093 84 I CA 1.556 62.820 61.300 -0.060 0.000 1.380 84 I CB -1.231 36.741 38.000 -0.047 0.000 1.067 84 I HN 0.475 nan 8.210 nan 0.000 0.413 85 R N 1.320 121.816 120.500 -0.007 0.000 2.109 85 R HA -0.199 4.148 4.340 0.011 0.000 0.227 85 R C 1.996 178.324 176.300 0.047 0.000 1.132 85 R CA 1.847 57.953 56.100 0.010 0.000 0.907 85 R CB -0.279 30.028 30.300 0.012 0.000 0.825 85 R HN 0.293 nan 8.270 nan 0.000 0.432 86 E N -0.293 119.971 120.200 0.107 0.000 2.146 86 E HA -0.388 3.969 4.350 0.011 0.000 0.241 86 E C 1.806 178.543 176.600 0.227 0.000 0.937 86 E CA 1.891 58.403 56.400 0.186 0.000 0.916 86 E CB -0.602 29.277 29.700 0.297 0.000 0.884 86 E HN 0.556 nan 8.360 nan 0.000 0.561 87 A N 0.880 123.905 122.820 0.341 0.000 1.893 87 A HA -0.261 4.066 4.320 0.011 0.000 0.222 87 A C 2.223 179.690 177.584 -0.194 0.000 1.309 87 A CA 2.255 54.291 52.037 -0.001 0.000 0.681 87 A CB -1.082 17.484 19.000 -0.723 0.000 0.842 87 A HN 0.390 nan 8.150 nan 0.000 0.468 88 L N -0.855 120.185 121.223 -0.306 0.000 2.675 88 L HA -0.039 4.308 4.340 0.011 0.000 0.238 88 L C 1.191 178.098 176.870 0.061 0.000 1.155 88 L CA 0.166 54.923 54.840 -0.139 0.000 0.881 88 L CB 0.053 41.977 42.059 -0.227 0.000 1.008 88 L HN 0.356 nan 8.230 nan 0.000 0.443 89 V N -2.684 117.289 119.914 0.097 0.000 3.668 89 V HA 0.070 4.197 4.120 0.011 0.000 0.199 89 V C 0.084 176.263 176.094 0.142 0.000 1.241 89 V CA -0.191 62.175 62.300 0.111 0.000 1.308 89 V CB 0.154 32.021 31.823 0.073 0.000 1.411 89 V HN 0.086 nan 8.190 nan 0.000 0.535 90 D N 2.309 122.791 120.400 0.137 0.000 2.508 90 D HA 0.345 4.991 4.640 0.011 0.000 0.224 90 D C 0.035 176.452 176.300 0.196 0.000 1.171 90 D CA 0.456 54.535 54.000 0.131 0.000 1.006 90 D CB 0.501 41.355 40.800 0.090 0.000 1.073 90 D HN 0.507 nan 8.370 nan 0.000 0.513 91 Q N -0.645 119.283 119.800 0.214 0.000 2.297 91 Q HA -0.070 4.277 4.340 0.011 0.000 0.217 91 Q C 1.061 177.247 176.000 0.310 0.000 0.664 91 Q CA 0.351 56.300 55.803 0.244 0.000 1.461 91 Q CB -1.113 27.849 28.738 0.373 0.000 0.873 91 Q HN 0.398 nan 8.270 nan 0.000 1.040 92 A N 1.036 124.017 122.820 0.269 0.000 1.881 92 A HA -0.292 4.034 4.320 0.011 0.000 0.219 92 A C 1.739 179.466 177.584 0.237 0.000 1.215 92 A CA 2.276 54.480 52.037 0.279 0.000 0.648 92 A CB -0.385 18.731 19.000 0.193 0.000 0.832 92 A HN 0.411 nan 8.150 nan 0.000 0.455 93 E N 0.152 120.439 120.200 0.145 0.000 2.401 93 E HA 0.041 4.397 4.350 0.011 0.000 0.199 93 E C 1.506 178.113 176.600 0.011 0.000 1.023 93 E CA 1.086 57.550 56.400 0.106 0.000 0.859 93 E CB -0.441 29.309 29.700 0.083 0.000 0.780 93 E HN 0.509 nan 8.360 nan 0.000 0.523 94 A N -0.790 121.966 122.820 -0.108 0.000 2.238 94 A HA 0.118 4.445 4.320 0.011 0.000 0.208 94 A C 0.420 177.559 177.584 -0.742 0.000 1.177 94 A CA 0.162 51.946 52.037 -0.422 0.000 0.804 94 A CB -0.170 18.487 19.000 -0.571 0.000 0.823 94 A HN 0.238 nan 8.150 nan 0.000 0.482 95 F N -0.622 119.371 119.950 0.071 0.000 2.810 95 F HA 0.152 4.686 4.527 0.012 0.000 0.353 95 F C 1.488 177.302 175.800 0.023 0.000 1.227 95 F CA -0.040 58.005 58.000 0.075 0.000 1.210 95 F CB 0.192 39.264 39.000 0.119 0.000 1.039 95 F HN 0.152 nan 8.300 nan 0.000 0.509 96 S N -0.595 115.152 115.700 0.078 0.000 2.851 96 S HA 0.277 4.754 4.470 0.011 0.000 0.227 96 S C 0.831 175.254 174.600 -0.295 0.000 0.958 96 S CA 0.014 58.166 58.200 -0.081 0.000 0.990 96 S CB -0.588 62.721 63.200 0.182 0.000 0.790 96 S HN 0.252 nan 8.310 nan 0.000 0.509 97 G N 0.985 109.690 108.800 -0.158 0.000 2.343 97 G HA2 0.572 4.539 3.960 0.011 0.000 0.319 97 G HA3 0.572 4.539 3.960 0.011 0.000 0.319 97 G C -0.720 173.996 174.900 -0.306 0.000 1.126 97 G CA -1.047 43.945 45.100 -0.180 0.000 0.889 97 G HN 0.404 nan 8.290 nan 0.000 0.457 98 R N 1.770 122.077 120.500 -0.322 0.000 2.407 98 R HA 0.611 4.957 4.340 0.011 0.000 0.303 98 R C 1.033 177.247 176.300 -0.143 0.000 0.981 98 R CA 0.168 56.077 56.100 -0.319 0.000 0.905 98 R CB 0.855 31.011 30.300 -0.240 0.000 1.099 98 R HN 0.588 nan 8.270 nan 0.000 0.459 99 G N 2.216 110.941 108.800 -0.125 0.000 2.421 99 G HA2 0.064 4.030 3.960 0.011 0.000 0.238 99 G HA3 0.064 4.030 3.960 0.011 0.000 0.238 99 G C -0.874 173.966 174.900 -0.101 0.000 1.544 99 G CA -0.014 45.038 45.100 -0.079 0.000 1.044 99 G HN 0.540 nan 8.290 nan 0.000 0.537 100 K N -0.853 119.468 120.400 -0.132 0.000 2.606 100 K HA 0.237 4.564 4.320 0.011 0.000 0.259 100 K C -1.296 175.166 176.600 -0.230 0.000 1.001 100 K CA -0.743 55.391 56.287 -0.255 0.000 0.881 100 K CB 1.174 33.589 32.500 -0.143 0.000 1.288 100 K HN 0.170 nan 8.250 nan 0.000 0.452 101 I N 4.309 124.619 120.570 -0.433 0.000 2.379 101 I HA 0.074 4.251 4.170 0.011 0.000 0.290 101 I C 1.589 177.650 176.117 -0.093 0.000 1.063 101 I CA 0.301 61.479 61.300 -0.203 0.000 1.351 101 I CB 0.510 38.383 38.000 -0.211 0.000 1.410 101 I HN 0.876 nan 8.210 nan 0.000 0.505 102 A N 7.073 129.922 122.820 0.049 0.000 1.892 102 A HA -0.177 4.150 4.320 0.011 0.000 0.218 102 A C 2.061 179.861 177.584 0.360 0.000 1.188 102 A CA 2.422 54.553 52.037 0.157 0.000 0.631 102 A CB -0.699 18.385 19.000 0.140 0.000 0.822 102 A HN 0.693 nan 8.150 nan 0.000 0.447 103 V N -1.567 118.523 119.914 0.293 0.000 2.809 103 V HA -0.070 4.057 4.120 0.011 0.000 0.256 103 V C 2.052 178.214 176.094 0.113 0.000 1.080 103 V CA 1.751 64.125 62.300 0.123 0.000 1.102 103 V CB -0.941 30.884 31.823 0.005 0.000 0.705 103 V HN 0.729 nan 8.190 nan 0.000 0.475 104 V N -2.097 117.876 119.914 0.098 0.000 3.661 104 V HA 0.163 4.290 4.120 0.011 0.000 0.271 104 V C 2.041 178.240 176.094 0.176 0.000 1.315 104 V CA 1.112 63.500 62.300 0.147 0.000 1.072 104 V CB -0.028 31.857 31.823 0.103 0.000 0.830 104 V HN 0.495 nan 8.190 nan 0.000 0.443 105 D N 2.493 122.920 120.400 0.045 0.000 2.137 105 D HA -0.161 4.486 4.640 0.011 0.000 0.189 105 D C -0.051 176.367 176.300 0.197 0.000 0.998 105 D CA 2.919 56.950 54.000 0.053 0.000 0.839 105 D CB -1.366 39.441 40.800 0.012 0.000 0.962 105 D HN 0.359 nan 8.370 nan 0.000 0.446 106 P HA -0.192 nan 4.420 nan 0.000 0.219 106 P C 1.287 178.804 177.300 0.361 0.000 1.151 106 P CA 1.192 64.449 63.100 0.261 0.000 0.850 106 P CB -0.036 31.794 31.700 0.216 0.000 0.784 107 I N -2.958 117.827 120.570 0.359 0.000 2.296 107 I HA -0.092 4.084 4.170 0.011 0.000 0.242 107 I C 2.163 178.313 176.117 0.055 0.000 1.087 107 I CA 1.446 62.834 61.300 0.147 0.000 1.393 107 I CB -1.280 36.776 38.000 0.093 0.000 1.093 107 I HN -0.061 nan 8.210 nan 0.000 0.421 108 F N 1.048 121.050 119.950 0.086 0.000 2.293 108 F HA -0.065 4.468 4.527 0.011 0.000 0.297 108 F C 1.422 177.298 175.800 0.126 0.000 1.089 108 F CA 0.356 58.442 58.000 0.143 0.000 1.377 108 F CB -0.219 38.967 39.000 0.310 0.000 1.051 108 F HN 0.155 nan 8.300 nan 0.000 0.511 109 Q N -0.090 119.875 119.800 0.275 0.000 2.436 109 Q HA -0.293 4.054 4.340 0.011 0.000 0.264 109 Q C 1.255 177.446 176.000 0.317 0.000 1.093 109 Q CA 0.489 56.414 55.803 0.203 0.000 0.994 109 Q CB -2.182 26.605 28.738 0.081 0.000 1.434 109 Q HN 0.754 nan 8.270 nan 0.000 0.520 110 G N -2.462 106.555 108.800 0.362 0.000 2.176 110 G HA2 -0.315 3.651 3.960 0.011 0.000 0.232 110 G HA3 -0.315 3.651 3.960 0.011 0.000 0.232 110 G C -0.038 175.121 174.900 0.432 0.000 0.986 110 G CA 0.262 45.565 45.100 0.339 0.000 0.643 110 G HN 0.277 nan 8.290 nan 0.000 0.522 111 Y N 0.420 120.878 120.300 0.263 0.000 2.677 111 Y HA 0.559 5.116 4.550 0.011 0.000 0.428 111 Y C 1.649 177.740 175.900 0.319 0.000 1.390 111 Y CA 0.278 58.507 58.100 0.215 0.000 1.815 111 Y CB -0.496 38.031 38.460 0.111 0.000 1.738 111 Y HN 1.301 nan 8.280 nan 0.000 0.662 112 G N -0.556 108.489 108.800 0.409 0.000 2.881 112 G HA2 -0.194 3.773 3.960 0.011 0.000 0.681 112 G HA3 -0.194 3.773 3.960 0.011 0.000 0.681 112 G C 0.527 175.591 174.900 0.272 0.000 1.567 112 G CA -0.116 45.184 45.100 0.333 0.000 1.013 112 G HN 1.054 nan 8.290 nan 0.000 0.580 113 V N 1.799 121.838 119.914 0.208 0.000 2.970 113 V HA 0.020 4.147 4.120 0.011 0.000 0.260 113 V C 2.358 178.595 176.094 0.238 0.000 1.100 113 V CA 2.448 64.885 62.300 0.228 0.000 1.122 113 V CB -0.518 31.414 31.823 0.183 0.000 0.721 113 V HN 0.616 nan 8.190 nan 0.000 0.483 114 I N -1.151 119.460 120.570 0.068 0.000 2.429 114 I HA 0.068 4.245 4.170 0.011 0.000 0.247 114 I C 0.813 176.750 176.117 -0.299 0.000 1.099 114 I CA 0.851 62.023 61.300 -0.212 0.000 1.422 114 I CB -0.141 37.526 38.000 -0.556 0.000 1.112 114 I HN 0.230 nan 8.210 nan 0.000 0.430 115 F N 2.180 122.140 119.950 0.015 0.000 2.980 115 F HA 0.526 5.060 4.527 0.011 0.000 0.299 115 F C 0.493 176.308 175.800 0.025 0.000 1.211 115 F CA -0.799 57.171 58.000 -0.050 0.000 1.328 115 F CB -0.453 38.492 39.000 -0.091 0.000 1.154 115 F HN -0.124 nan 8.300 nan 0.000 0.528 116 A N 0.470 123.368 122.820 0.130 0.000 2.469 116 A HA 0.826 5.152 4.320 0.011 0.000 0.299 116 A C -0.515 177.073 177.584 0.008 0.000 1.098 116 A CA -0.674 51.445 52.037 0.137 0.000 0.737 116 A CB 1.831 20.974 19.000 0.239 0.000 1.312 116 A HN 0.213 nan 8.150 nan 0.000 0.414 117 N N -0.942 117.809 118.700 0.085 0.000 2.455 117 N HA 0.611 5.358 4.740 0.011 0.000 0.278 117 N C 0.738 176.378 175.510 0.217 0.000 1.291 117 N CA 0.352 53.436 53.050 0.056 0.000 0.780 117 N CB 1.919 40.379 38.487 -0.046 0.000 1.520 117 N HN 1.491 nan 8.380 nan 0.000 0.486 118 G N 1.264 110.228 108.800 0.273 0.000 3.099 118 G HA2 -0.417 3.550 3.960 0.011 0.000 0.331 118 G HA3 -0.417 3.550 3.960 0.011 0.000 0.331 118 G C 0.875 175.918 174.900 0.238 0.000 1.216 118 G CA 1.467 46.709 45.100 0.236 0.000 0.977 118 G HN 0.596 nan 8.290 nan 0.000 0.600 119 E N 0.127 120.420 120.200 0.154 0.000 2.094 119 E HA 0.198 4.555 4.350 0.011 0.000 0.193 119 E C 2.475 179.132 176.600 0.096 0.000 0.950 119 E CA 1.068 57.530 56.400 0.103 0.000 0.842 119 E CB -0.371 29.368 29.700 0.065 0.000 0.816 119 E HN 0.469 nan 8.360 nan 0.000 0.465 120 R N -0.863 119.688 120.500 0.084 0.000 2.316 120 R HA -0.180 4.167 4.340 0.011 0.000 0.232 120 R C 1.417 177.780 176.300 0.105 0.000 1.137 120 R CA 1.579 57.701 56.100 0.037 0.000 1.012 120 R CB -0.228 30.061 30.300 -0.018 0.000 0.859 120 R HN 0.330 nan 8.270 nan 0.000 0.474 121 W N -0.044 121.251 121.300 -0.009 0.000 3.185 121 W HA 0.147 4.814 4.660 0.011 0.000 0.269 121 W C 1.817 178.358 176.519 0.036 0.000 0.966 121 W CA 0.523 57.875 57.345 0.012 0.000 2.064 121 W CB -0.587 28.885 29.460 0.019 0.000 1.203 121 W HN -0.237 nan 8.180 nan 0.000 0.555 122 R N 0.447 120.711 120.500 -0.393 0.000 2.279 122 R HA -0.322 4.024 4.340 0.011 0.000 0.264 122 R C 2.160 178.201 176.300 -0.430 0.000 1.138 122 R CA 2.804 58.477 56.100 -0.713 0.000 0.981 122 R CB -0.976 29.193 30.300 -0.218 0.000 0.909 122 R HN 0.368 nan 8.270 nan 0.000 0.462 123 A N 0.078 122.795 122.820 -0.171 0.000 1.878 123 A HA -0.018 4.309 4.320 0.011 0.000 0.213 123 A C 2.061 179.684 177.584 0.065 0.000 1.192 123 A CA 0.601 52.638 52.037 -0.001 0.000 0.619 123 A CB -0.317 18.758 19.000 0.125 0.000 0.837 123 A HN 0.277 nan 8.150 nan 0.000 0.446 124 L N -0.590 120.600 121.223 -0.054 0.000 2.353 124 L HA -0.142 4.205 4.340 0.011 0.000 0.220 124 L C 2.567 179.496 176.870 0.098 0.000 1.133 124 L CA 1.295 56.112 54.840 -0.039 0.000 0.798 124 L CB -0.199 41.792 42.059 -0.113 0.000 0.922 124 L HN 0.555 nan 8.230 nan 0.000 0.445 125 R N -0.060 120.371 120.500 -0.114 0.000 2.040 125 R HA -0.088 4.259 4.340 0.011 0.000 0.219 125 R C 2.322 178.624 176.300 0.004 0.000 1.216 125 R CA 0.910 56.944 56.100 -0.109 0.000 0.952 125 R CB -0.282 29.746 30.300 -0.454 0.000 0.833 125 R HN 0.049 nan 8.270 nan 0.000 0.456 126 R N -0.241 120.217 120.500 -0.070 0.000 2.178 126 R HA -0.240 4.107 4.340 0.011 0.000 0.257 126 R C 2.203 178.547 176.300 0.073 0.000 1.163 126 R CA 2.113 58.205 56.100 -0.013 0.000 0.981 126 R CB -0.752 29.528 30.300 -0.034 0.000 0.878 126 R HN 0.337 nan 8.270 nan 0.000 0.454 127 F N 1.696 121.669 119.950 0.037 0.000 2.031 127 F HA -0.206 4.328 4.527 0.011 0.000 0.295 127 F C 2.207 178.074 175.800 0.112 0.000 1.133 127 F CA 1.856 59.913 58.000 0.094 0.000 1.188 127 F CB -0.491 38.652 39.000 0.237 0.000 0.974 127 F HN -0.036 nan 8.300 nan 0.000 0.473 128 S N 0.316 116.083 115.700 0.111 0.000 2.653 128 S HA -0.072 4.405 4.470 0.011 0.000 0.233 128 S C 1.596 176.218 174.600 0.037 0.000 0.970 128 S CA 0.733 59.019 58.200 0.143 0.000 0.947 128 S CB -0.795 62.720 63.200 0.525 0.000 0.771 128 S HN 0.589 nan 8.310 nan 0.000 0.538 129 L N -0.758 120.442 121.223 -0.038 0.000 2.616 129 L HA 0.442 4.788 4.340 0.011 0.000 0.229 129 L C 1.908 178.715 176.870 -0.105 0.000 1.110 129 L CA 0.654 55.462 54.840 -0.054 0.000 0.884 129 L CB 0.023 42.061 42.059 -0.035 0.000 1.115 129 L HN 0.492 nan 8.230 nan 0.000 0.481 130 A N -1.845 120.875 122.820 -0.166 0.000 1.933 130 A HA 0.067 4.394 4.320 0.011 0.000 0.198 130 A C 1.854 179.288 177.584 -0.249 0.000 1.617 130 A CA 0.588 52.517 52.037 -0.181 0.000 1.039 130 A CB -0.084 18.830 19.000 -0.144 0.000 1.066 130 A HN 0.182 nan 8.150 nan 0.000 0.484 131 T N 1.705 116.025 114.554 -0.390 0.000 2.897 131 T HA -0.181 4.176 4.350 0.011 0.000 0.271 131 T C 1.831 176.410 174.700 -0.201 0.000 1.084 131 T CA 2.048 63.909 62.100 -0.398 0.000 1.123 131 T CB -0.512 67.795 68.868 -0.935 0.000 0.865 131 T HN 0.695 nan 8.240 nan 0.000 0.496 132 M N -0.546 118.949 119.600 -0.175 0.000 2.516 132 M HA 0.346 4.833 4.480 0.011 0.000 0.259 132 M C 2.152 178.139 176.300 -0.522 0.000 1.146 132 M CA 0.707 55.849 55.300 -0.264 0.000 1.122 132 M CB -0.023 32.516 32.600 -0.101 0.000 1.341 132 M HN -0.070 nan 8.290 nan 0.000 0.478 133 R N 1.427 121.707 120.500 -0.367 0.000 2.043 133 R HA 0.069 4.416 4.340 0.011 0.000 0.221 133 R C -0.413 175.675 176.300 -0.354 0.000 1.196 133 R CA 1.102 57.012 56.100 -0.316 0.000 0.949 133 R CB -0.113 30.076 30.300 -0.185 0.000 0.838 133 R HN 0.252 nan 8.270 nan 0.000 0.446 134 D N -0.366 119.897 120.400 -0.228 0.000 2.493 134 D HA -0.013 4.633 4.640 0.011 0.000 0.240 134 D C -0.069 176.230 176.300 -0.001 0.000 1.142 134 D CA 0.986 54.928 54.000 -0.097 0.000 0.872 134 D CB 0.526 41.298 40.800 -0.047 0.000 1.173 134 D HN 0.299 nan 8.370 nan 0.000 0.467 135 F N 0.133 120.075 119.950 -0.014 0.000 2.839 135 F HA 0.264 4.797 4.527 0.011 0.000 0.355 135 F C 1.331 177.128 175.800 -0.005 0.000 0.904 135 F CA 0.203 58.201 58.000 -0.005 0.000 1.098 135 F CB 0.990 39.993 39.000 0.004 0.000 0.982 135 F HN 0.648 nan 8.300 nan 0.000 0.600 136 G N 1.989 110.895 108.800 0.177 0.000 2.418 136 G HA2 -0.271 3.696 3.960 0.011 0.000 0.206 136 G HA3 -0.271 3.696 3.960 0.011 0.000 0.206 136 G C 0.331 175.266 174.900 0.058 0.000 1.202 136 G CA -0.063 45.088 45.100 0.085 0.000 1.061 136 G HN 0.136 nan 8.290 nan 0.000 0.563 137 M N -0.591 119.027 119.600 0.029 0.000 2.142 137 M HA 0.395 4.882 4.480 0.011 0.000 0.256 137 M C 1.594 177.900 176.300 0.009 0.000 1.098 137 M CA 1.929 57.239 55.300 0.016 0.000 1.151 137 M CB -0.146 32.457 32.600 0.005 0.000 1.299 137 M HN 1.401 nan 8.290 nan 0.000 0.431 138 G N 2.129 110.924 108.800 -0.008 0.000 2.922 138 G HA2 0.477 4.444 3.960 0.011 0.000 0.335 138 G HA3 0.477 4.444 3.960 0.011 0.000 0.335 138 G C -0.776 174.096 174.900 -0.047 0.000 1.016 138 G CA -0.393 44.694 45.100 -0.021 0.000 1.306 138 G HN 0.247 nan 8.290 nan 0.000 0.465 139 K N 2.417 122.798 120.400 -0.031 0.000 2.709 139 K HA 0.058 4.385 4.320 0.011 0.000 0.288 139 K C 0.268 176.884 176.600 0.027 0.000 1.362 139 K CA -0.579 55.666 56.287 -0.070 0.000 1.002 139 K CB 0.596 32.965 32.500 -0.217 0.000 1.407 139 K HN 0.693 nan 8.250 nan 0.000 0.526 140 R N 0.570 121.086 120.500 0.026 0.000 2.519 140 R HA -0.131 4.216 4.340 0.011 0.000 0.265 140 R C 0.688 177.052 176.300 0.107 0.000 0.911 140 R CA 0.838 56.971 56.100 0.054 0.000 1.087 140 R CB 0.104 30.427 30.300 0.038 0.000 0.857 140 R HN 0.460 nan 8.270 nan 0.000 0.429 141 S N 1.419 117.169 115.700 0.084 0.000 2.584 141 S HA 0.048 4.524 4.470 0.011 0.000 0.270 141 S C 1.695 176.339 174.600 0.072 0.000 1.346 141 S CA -0.639 57.611 58.200 0.083 0.000 1.018 141 S CB 1.096 64.322 63.200 0.044 0.000 0.899 141 S HN 0.384 nan 8.310 nan 0.000 0.542 142 V N 3.425 123.370 119.914 0.051 0.000 2.358 142 V HA -0.110 4.017 4.120 0.011 0.000 0.246 142 V C 2.545 178.640 176.094 0.002 0.000 1.047 142 V CA 2.212 64.530 62.300 0.030 0.000 1.035 142 V CB -1.104 30.714 31.823 -0.009 0.000 0.658 142 V HN 1.014 nan 8.190 nan 0.000 0.452 143 E N 0.406 120.602 120.200 -0.006 0.000 2.209 143 E HA -0.267 4.089 4.350 0.011 0.000 0.196 143 E C 2.029 178.622 176.600 -0.013 0.000 0.993 143 E CA 1.680 58.071 56.400 -0.015 0.000 0.819 143 E CB 0.010 29.707 29.700 -0.004 0.000 0.745 143 E HN 0.782 nan 8.360 nan 0.000 0.477 144 E N 0.039 120.244 120.200 0.007 0.000 2.060 144 E HA -0.067 4.289 4.350 0.011 0.000 0.189 144 E C 2.317 178.928 176.600 0.018 0.000 0.974 144 E CA 0.255 56.663 56.400 0.013 0.000 0.808 144 E CB -0.080 29.635 29.700 0.024 0.000 0.768 144 E HN 0.173 nan 8.360 nan 0.000 0.453 145 R N 0.773 121.293 120.500 0.033 0.000 2.105 145 R HA -0.097 4.250 4.340 0.011 0.000 0.239 145 R C 2.341 178.665 176.300 0.040 0.000 1.135 145 R CA 1.187 57.318 56.100 0.053 0.000 0.967 145 R CB -0.288 30.061 30.300 0.082 0.000 0.861 145 R HN 0.205 nan 8.270 nan 0.000 0.442 146 I N 0.453 121.006 120.570 -0.028 0.000 2.546 146 I HA -0.222 3.954 4.170 0.011 0.000 0.255 146 I C 2.179 178.186 176.117 -0.182 0.000 1.163 146 I CA 1.112 62.308 61.300 -0.173 0.000 1.457 146 I CB -0.167 37.655 38.000 -0.297 0.000 1.092 146 I HN 0.250 nan 8.210 nan 0.000 0.434 147 Q N 0.369 120.125 119.800 -0.074 0.000 2.033 147 Q HA -0.210 4.137 4.340 0.011 0.000 0.196 147 Q C 2.109 178.126 176.000 0.029 0.000 0.970 147 Q CA 1.224 57.007 55.803 -0.034 0.000 0.828 147 Q CB -0.046 28.685 28.738 -0.011 0.000 0.895 147 Q HN 0.266 nan 8.270 nan 0.000 0.440 148 E N 1.513 121.738 120.200 0.042 0.000 2.038 148 E HA -0.266 4.091 4.350 0.011 0.000 0.195 148 E C 1.742 178.413 176.600 0.119 0.000 1.000 148 E CA 1.747 58.187 56.400 0.066 0.000 0.803 148 E CB -0.117 29.614 29.700 0.051 0.000 0.750 148 E HN 0.187 nan 8.360 nan 0.000 0.448 149 E N 0.068 120.363 120.200 0.159 0.000 2.085 149 E HA -0.155 4.202 4.350 0.011 0.000 0.194 149 E C 1.859 178.691 176.600 0.386 0.000 0.994 149 E CA 1.813 58.381 56.400 0.280 0.000 0.801 149 E CB -0.730 29.201 29.700 0.385 0.000 0.743 149 E HN 0.323 nan 8.360 nan 0.000 0.453 150 A N 0.652 123.692 122.820 0.367 0.000 1.972 150 A HA -0.175 4.151 4.320 0.011 0.000 0.219 150 A C 2.272 179.991 177.584 0.226 0.000 1.169 150 A CA 1.624 53.882 52.037 0.369 0.000 0.635 150 A CB -0.586 18.520 19.000 0.176 0.000 0.810 150 A HN 0.253 nan 8.150 nan 0.000 0.446 151 R N -0.619 119.980 120.500 0.166 0.000 2.081 151 R HA -0.159 4.187 4.340 0.011 0.000 0.235 151 R C 2.131 178.529 176.300 0.163 0.000 1.131 151 R CA 1.955 58.133 56.100 0.130 0.000 0.960 151 R CB -0.626 29.729 30.300 0.093 0.000 0.856 151 R HN 0.587 nan 8.270 nan 0.000 0.436 152 C N 0.549 119.975 119.300 0.211 0.000 2.436 152 C HA -0.105 4.361 4.460 0.011 0.000 0.277 152 C C 2.563 177.748 174.990 0.325 0.000 1.241 152 C CA 0.384 59.574 59.018 0.286 0.000 1.721 152 C CB -1.096 26.835 27.740 0.317 0.000 2.043 152 C HN 0.579 nan 8.230 nan 0.000 0.472 153 L N 1.380 122.767 121.223 0.274 0.000 1.997 153 L HA -0.175 4.171 4.340 0.011 0.000 0.216 153 L C 2.457 179.330 176.870 0.004 0.000 1.074 153 L CA 2.145 56.990 54.840 0.009 0.000 0.763 153 L CB -0.885 41.169 42.059 -0.008 0.000 0.890 153 L HN 0.246 nan 8.230 nan 0.000 0.434 154 V N -0.286 119.712 119.914 0.139 0.000 2.261 154 V HA -0.305 3.821 4.120 0.011 0.000 0.246 154 V C 2.589 178.829 176.094 0.242 0.000 1.047 154 V CA 2.035 64.502 62.300 0.280 0.000 1.015 154 V CB -0.781 31.189 31.823 0.244 0.000 0.642 154 V HN 0.636 nan 8.190 nan 0.000 0.446 155 E N 0.319 120.623 120.200 0.172 0.000 2.085 155 E HA -0.313 4.043 4.350 0.011 0.000 0.194 155 E C 2.113 178.789 176.600 0.127 0.000 0.994 155 E CA 1.700 58.188 56.400 0.148 0.000 0.801 155 E CB -0.086 29.694 29.700 0.134 0.000 0.743 155 E HN 0.620 nan 8.360 nan 0.000 0.453 156 E N 0.121 120.390 120.200 0.115 0.000 2.478 156 E HA -0.068 4.288 4.350 0.011 0.000 0.198 156 E C 1.693 178.262 176.600 -0.052 0.000 1.046 156 E CA 0.453 56.889 56.400 0.059 0.000 0.870 156 E CB -0.041 29.706 29.700 0.078 0.000 0.818 156 E HN 0.375 nan 8.360 nan 0.000 0.527 157 L N -0.435 120.743 121.223 -0.076 0.000 2.221 157 L HA 0.128 4.474 4.340 0.011 0.000 0.202 157 L C 2.434 179.257 176.870 -0.079 0.000 1.074 157 L CA 0.321 55.025 54.840 -0.227 0.000 0.795 157 L CB -0.145 41.531 42.059 -0.639 0.000 0.960 157 L HN 0.053 nan 8.230 nan 0.000 0.458 158 R N 0.381 120.961 120.500 0.133 0.000 2.127 158 R HA -0.173 4.174 4.340 0.011 0.000 0.238 158 R C 2.125 178.485 176.300 0.100 0.000 1.134 158 R CA 1.087 57.308 56.100 0.201 0.000 0.975 158 R CB -0.238 30.192 30.300 0.217 0.000 0.865 158 R HN 0.372 nan 8.270 nan 0.000 0.447 159 K N 0.695 121.135 120.400 0.065 0.000 2.063 159 K HA -0.096 4.230 4.320 0.011 0.000 0.208 159 K C 1.732 178.345 176.600 0.021 0.000 1.048 159 K CA 1.755 58.069 56.287 0.045 0.000 0.928 159 K CB -0.163 32.362 32.500 0.042 0.000 0.713 159 K HN 0.162 nan 8.250 nan 0.000 0.442 160 S N 1.279 116.975 115.700 -0.007 0.000 2.954 160 S HA 0.063 4.539 4.470 0.011 0.000 0.234 160 S C -0.094 174.497 174.600 -0.015 0.000 0.978 160 S CA -0.055 58.129 58.200 -0.027 0.000 1.045 160 S CB -0.438 62.723 63.200 -0.066 0.000 0.807 160 S HN 0.107 nan 8.310 nan 0.000 0.508 161 K N 1.255 121.666 120.400 0.018 0.000 3.491 161 K HA -0.193 4.134 4.320 0.011 0.000 0.271 161 K C 1.190 177.805 176.600 0.025 0.000 0.852 161 K CA 0.621 56.928 56.287 0.035 0.000 0.651 161 K CB -2.139 30.377 32.500 0.027 0.000 1.568 161 K HN 0.814 nan 8.250 nan 0.000 0.452 162 G N -1.405 107.412 108.800 0.027 0.000 2.243 162 G HA2 -0.345 3.621 3.960 0.011 0.000 0.276 162 G HA3 -0.345 3.621 3.960 0.011 0.000 0.276 162 G C 0.541 175.413 174.900 -0.046 0.000 0.997 162 G CA 0.683 45.789 45.100 0.012 0.000 0.693 162 G HN 0.906 nan 8.290 nan 0.000 0.529 163 A N -0.856 121.930 122.820 -0.056 0.000 2.325 163 A HA 0.689 5.016 4.320 0.011 0.000 0.260 163 A C 0.953 178.453 177.584 -0.139 0.000 1.133 163 A CA -0.169 51.821 52.037 -0.080 0.000 0.801 163 A CB 0.307 19.268 19.000 -0.064 0.000 1.092 163 A HN 0.723 nan 8.150 nan 0.000 0.504 164 L N -0.334 120.802 121.223 -0.145 0.000 2.452 164 L HA 0.447 4.794 4.340 0.011 0.000 0.267 164 L C -0.367 176.373 176.870 -0.217 0.000 1.188 164 L CA -0.094 54.626 54.840 -0.200 0.000 0.821 164 L CB 0.731 42.691 42.059 -0.165 0.000 1.102 164 L HN 0.772 nan 8.230 nan 0.000 0.470 165 L N -0.271 120.776 121.223 -0.293 0.000 2.940 165 L HA 0.534 4.880 4.340 0.011 0.000 0.270 165 L C -1.313 175.325 176.870 -0.388 0.000 1.030 165 L CA -0.767 53.899 54.840 -0.290 0.000 0.928 165 L CB 1.420 43.325 42.059 -0.257 0.000 1.506 165 L HN 0.291 nan 8.230 nan 0.000 0.405 166 D N 0.650 120.834 120.400 -0.360 0.000 2.441 166 D HA 0.271 4.918 4.640 0.011 0.000 0.231 166 D C 0.114 176.137 176.300 -0.462 0.000 1.073 166 D CA -0.186 53.551 54.000 -0.437 0.000 0.850 166 D CB 1.229 41.831 40.800 -0.330 0.000 1.062 166 D HN 0.805 nan 8.370 nan 0.000 0.524 167 N N 1.680 119.999 118.700 -0.634 0.000 2.609 167 N HA -0.123 4.623 4.740 0.011 0.000 0.190 167 N C 1.133 176.303 175.510 -0.566 0.000 1.157 167 N CA 0.474 53.081 53.050 -0.738 0.000 0.918 167 N CB -0.155 37.551 38.487 -1.301 0.000 0.978 167 N HN 0.157 nan 8.380 nan 0.000 0.448 168 T N 0.526 114.845 114.554 -0.392 0.000 2.759 168 T HA -0.114 4.243 4.350 0.011 0.000 0.269 168 T C 1.543 176.111 174.700 -0.221 0.000 1.042 168 T CA 1.035 62.985 62.100 -0.250 0.000 1.140 168 T CB -0.253 68.387 68.868 -0.381 0.000 0.864 168 T HN 0.249 nan 8.240 nan 0.000 0.455 169 L N 0.835 121.896 121.223 -0.271 0.000 1.971 169 L HA 0.160 4.506 4.340 0.011 0.000 0.208 169 L C 2.260 179.088 176.870 -0.071 0.000 1.083 169 L CA 1.470 56.187 54.840 -0.206 0.000 0.753 169 L CB -1.082 40.853 42.059 -0.206 0.000 0.893 169 L HN 0.183 nan 8.230 nan 0.000 0.436 170 L N -1.240 119.918 121.223 -0.108 0.000 1.978 170 L HA -0.321 4.026 4.340 0.011 0.000 0.218 170 L C 2.586 179.502 176.870 0.078 0.000 1.075 170 L CA 1.806 56.601 54.840 -0.075 0.000 0.767 170 L CB -0.484 41.462 42.059 -0.188 0.000 0.890 170 L HN 0.280 nan 8.230 nan 0.000 0.434 171 F N -0.481 119.367 119.950 -0.169 0.000 2.147 171 F HA -0.316 4.217 4.527 0.011 0.000 0.301 171 F C 2.714 178.436 175.800 -0.130 0.000 1.084 171 F CA 1.437 59.329 58.000 -0.181 0.000 1.268 171 F CB -1.164 37.775 39.000 -0.102 0.000 1.009 171 F HN 0.303 nan 8.300 nan 0.000 0.486 172 H N -1.083 118.033 119.070 0.076 0.000 2.462 172 H HA -0.051 4.511 4.556 0.011 0.000 0.292 172 H C 2.288 177.636 175.328 0.034 0.000 1.049 172 H CA 1.332 57.388 56.048 0.013 0.000 1.334 172 H CB 0.242 29.978 29.762 -0.043 0.000 1.404 172 H HN 0.186 nan 8.280 nan 0.000 0.544 173 S N 0.915 116.734 115.700 0.198 0.000 2.345 173 S HA -0.112 4.364 4.470 0.011 0.000 0.220 173 S C 2.379 177.262 174.600 0.472 0.000 1.031 173 S CA 1.255 59.702 58.200 0.412 0.000 0.996 173 S CB -0.267 63.265 63.200 0.553 0.000 0.882 173 S HN 0.486 nan 8.310 nan 0.000 0.445 174 I N 1.845 122.545 120.570 0.216 0.000 2.127 174 I HA -0.171 4.006 4.170 0.011 0.000 0.241 174 I C 2.586 178.760 176.117 0.096 0.000 1.075 174 I CA 1.836 63.181 61.300 0.076 0.000 1.334 174 I CB -1.870 35.821 38.000 -0.516 0.000 1.040 174 I HN 0.342 nan 8.210 nan 0.000 0.405 175 T N -1.914 112.619 114.554 -0.034 0.000 2.929 175 T HA -0.143 4.213 4.350 0.011 0.000 0.271 175 T C 1.980 176.774 174.700 0.158 0.000 1.085 175 T CA 1.507 63.658 62.100 0.086 0.000 1.125 175 T CB -0.457 68.383 68.868 -0.048 0.000 0.874 175 T HN 0.474 nan 8.240 nan 0.000 0.494 176 S N 1.370 117.213 115.700 0.238 0.000 2.348 176 S HA -0.088 4.388 4.470 0.011 0.000 0.219 176 S C 2.160 177.066 174.600 0.509 0.000 1.033 176 S CA 0.813 59.252 58.200 0.398 0.000 0.974 176 S CB -0.594 62.929 63.200 0.538 0.000 0.868 176 S HN 0.519 nan 8.310 nan 0.000 0.459 177 N N 1.987 120.973 118.700 0.477 0.000 2.069 177 N HA -0.064 4.682 4.740 0.011 0.000 0.191 177 N C 1.795 177.481 175.510 0.293 0.000 1.031 177 N CA 1.409 54.666 53.050 0.345 0.000 0.852 177 N CB -0.643 37.971 38.487 0.211 0.000 1.018 177 N HN 0.362 nan 8.380 nan 0.000 0.423 178 I N 1.174 121.913 120.570 0.281 0.000 2.229 178 I HA -0.255 3.921 4.170 0.011 0.000 0.250 178 I C 2.138 178.365 176.117 0.184 0.000 1.096 178 I CA 1.049 62.484 61.300 0.225 0.000 1.358 178 I CB -0.698 37.443 38.000 0.236 0.000 1.047 178 I HN 0.154 nan 8.210 nan 0.000 0.422 179 I N 0.197 120.892 120.570 0.208 0.000 2.480 179 I HA -0.175 4.001 4.170 0.011 0.000 0.251 179 I C 2.541 178.750 176.117 0.154 0.000 1.124 179 I CA 0.980 62.371 61.300 0.153 0.000 1.444 179 I CB -0.524 37.580 38.000 0.174 0.000 1.098 179 I HN 0.244 nan 8.210 nan 0.000 0.428 180 C N 0.006 119.496 119.300 0.317 0.000 2.419 180 C HA -0.113 4.353 4.460 0.011 0.000 0.281 180 C C 3.204 178.377 174.990 0.306 0.000 1.336 180 C CA 1.254 60.528 59.018 0.427 0.000 1.770 180 C CB -1.031 27.107 27.740 0.664 0.000 1.929 180 C HN 0.551 nan 8.230 nan 0.000 0.509 181 S N 0.899 116.738 115.700 0.232 0.000 2.335 181 S HA -0.091 4.386 4.470 0.011 0.000 0.216 181 S C 1.559 176.292 174.600 0.221 0.000 1.032 181 S CA 1.426 59.743 58.200 0.194 0.000 1.000 181 S CB -0.210 63.094 63.200 0.174 0.000 0.928 181 S HN 0.421 nan 8.310 nan 0.000 0.434 182 I N 1.279 121.984 120.570 0.226 0.000 2.454 182 I HA -0.062 4.115 4.170 0.011 0.000 0.254 182 I C 2.083 178.343 176.117 0.237 0.000 1.156 182 I CA 0.797 62.288 61.300 0.317 0.000 1.433 182 I CB -0.439 37.628 38.000 0.113 0.000 1.082 182 I HN 0.184 nan 8.210 nan 0.000 0.432 183 V N -1.078 118.831 119.914 -0.008 0.000 2.403 183 V HA -0.056 4.070 4.120 0.011 0.000 0.239 183 V C 1.881 177.852 176.094 -0.205 0.000 1.041 183 V CA 1.308 63.448 62.300 -0.267 0.000 1.051 183 V CB -0.446 30.927 31.823 -0.749 0.000 0.704 183 V HN 0.174 nan 8.190 nan 0.000 0.472 184 F N 0.520 120.537 119.950 0.111 0.000 2.530 184 F HA 0.461 4.995 4.527 0.011 0.000 0.292 184 F C 1.988 177.932 175.800 0.240 0.000 1.109 184 F CA 0.855 58.949 58.000 0.156 0.000 1.450 184 F CB -0.250 38.822 39.000 0.121 0.000 1.114 184 F HN 0.295 nan 8.300 nan 0.000 0.560 185 G N -0.379 108.602 108.800 0.301 0.000 2.349 185 G HA2 -0.218 3.749 3.960 0.011 0.000 0.213 185 G HA3 -0.218 3.749 3.960 0.011 0.000 0.213 185 G C 0.541 175.489 174.900 0.081 0.000 1.044 185 G CA 0.194 45.391 45.100 0.161 0.000 0.633 185 G HN 0.321 nan 8.290 nan 0.000 0.506 186 K N 1.573 122.019 120.400 0.076 0.000 2.280 186 K HA 0.801 5.128 4.320 0.011 0.000 0.234 186 K C 0.413 176.970 176.600 -0.071 0.000 1.028 186 K CA -0.541 55.708 56.287 -0.063 0.000 0.882 186 K CB 1.519 33.901 32.500 -0.197 0.000 1.194 186 K HN 0.808 nan 8.250 nan 0.000 0.458 187 R N -0.952 119.438 120.500 -0.183 0.000 2.981 187 R HA 0.683 5.030 4.340 0.011 0.000 0.228 187 R C -0.767 175.259 176.300 -0.456 0.000 1.421 187 R CA -0.755 55.261 56.100 -0.139 0.000 1.073 187 R CB 0.559 30.809 30.300 -0.084 0.000 1.568 187 R HN 0.352 nan 8.270 nan 0.000 0.514 188 F N -1.134 118.521 119.950 -0.490 0.000 2.620 188 F HA 0.262 4.796 4.527 0.011 0.000 0.320 188 F C -0.515 174.990 175.800 -0.492 0.000 1.069 188 F CA -0.979 56.676 58.000 -0.575 0.000 0.953 188 F CB 1.901 40.215 39.000 -1.142 0.000 1.322 188 F HN 0.604 nan 8.300 nan 0.000 0.479 189 D N 0.101 120.449 120.400 -0.087 0.000 2.348 189 D HA 0.095 4.742 4.640 0.011 0.000 0.253 189 D C 0.442 176.787 176.300 0.075 0.000 1.161 189 D CA 0.112 54.061 54.000 -0.086 0.000 0.876 189 D CB 0.505 41.311 40.800 0.010 0.000 1.160 189 D HN 0.356 nan 8.370 nan 0.000 0.459 190 Y N 2.394 122.789 120.300 0.159 0.000 2.738 190 Y HA -0.112 4.445 4.550 0.011 0.000 0.293 190 Y C 1.428 177.441 175.900 0.188 0.000 1.156 190 Y CA 0.896 59.122 58.100 0.211 0.000 1.410 190 Y CB -0.223 38.313 38.460 0.127 0.000 0.966 190 Y HN 0.460 nan 8.280 nan 0.000 0.568 191 K N -1.069 119.499 120.400 0.280 0.000 2.481 191 K HA 0.057 4.384 4.320 0.011 0.000 0.210 191 K C -0.158 176.547 176.600 0.175 0.000 1.161 191 K CA -0.022 56.381 56.287 0.193 0.000 1.023 191 K CB 0.509 33.091 32.500 0.137 0.000 0.971 191 K HN -0.002 nan 8.250 nan 0.000 0.577 192 D N 3.279 123.809 120.400 0.216 0.000 2.402 192 D HA 0.008 4.654 4.640 0.011 0.000 0.268 192 D C -1.739 174.688 176.300 0.212 0.000 1.294 192 D CA -1.597 52.531 54.000 0.212 0.000 0.945 192 D CB 1.155 42.122 40.800 0.278 0.000 1.112 192 D HN -0.141 nan 8.370 nan 0.000 0.517 193 P HA -0.271 nan 4.420 nan 0.000 0.219 193 P C 1.535 178.887 177.300 0.086 0.000 1.158 193 P CA 0.878 64.031 63.100 0.088 0.000 0.895 193 P CB 0.172 31.911 31.700 0.065 0.000 0.792 194 V N -1.276 118.721 119.914 0.139 0.000 2.282 194 V HA -0.273 3.854 4.120 0.011 0.000 0.249 194 V C 2.175 178.297 176.094 0.046 0.000 1.057 194 V CA 2.078 64.461 62.300 0.138 0.000 1.032 194 V CB -1.307 30.683 31.823 0.278 0.000 0.645 194 V HN 0.042 nan 8.190 nan 0.000 0.447 195 F N -0.137 119.743 119.950 -0.117 0.000 2.259 195 F HA -0.043 4.490 4.527 0.011 0.000 0.298 195 F C 1.990 177.695 175.800 -0.158 0.000 1.088 195 F CA 1.232 59.041 58.000 -0.317 0.000 1.358 195 F CB -0.234 38.598 39.000 -0.279 0.000 1.040 195 F HN 0.021 nan 8.300 nan 0.000 0.505 196 L N -0.415 120.763 121.223 -0.076 0.000 2.201 196 L HA -0.147 4.200 4.340 0.011 0.000 0.212 196 L C 2.510 179.263 176.870 -0.194 0.000 1.105 196 L CA 0.915 55.665 54.840 -0.150 0.000 0.775 196 L CB -0.473 41.565 42.059 -0.035 0.000 0.913 196 L HN 0.053 nan 8.230 nan 0.000 0.440 197 R N 0.496 120.895 120.500 -0.168 0.000 2.055 197 R HA -0.061 4.286 4.340 0.011 0.000 0.226 197 R C 2.103 178.227 176.300 -0.293 0.000 1.135 197 R CA 1.371 57.365 56.100 -0.178 0.000 0.959 197 R CB -0.641 29.589 30.300 -0.117 0.000 0.854 197 R HN 0.064 nan 8.270 nan 0.000 0.431 198 L N 0.813 121.804 121.223 -0.387 0.000 2.129 198 L HA -0.163 4.183 4.340 0.011 0.000 0.212 198 L C 2.196 178.670 176.870 -0.660 0.000 1.087 198 L CA 1.602 56.086 54.840 -0.594 0.000 0.757 198 L CB -0.951 40.767 42.059 -0.567 0.000 0.896 198 L HN 0.308 nan 8.230 nan 0.000 0.434 199 L N -0.880 120.063 121.223 -0.468 0.000 2.240 199 L HA -0.160 4.186 4.340 0.011 0.000 0.211 199 L C 2.131 178.888 176.870 -0.188 0.000 1.106 199 L CA 0.786 55.457 54.840 -0.280 0.000 0.793 199 L CB -0.366 41.449 42.059 -0.407 0.000 0.927 199 L HN 0.216 nan 8.230 nan 0.000 0.446 200 D N 0.243 120.515 120.400 -0.214 0.000 2.183 200 D HA -0.123 4.523 4.640 0.011 0.000 0.203 200 D C 2.285 178.545 176.300 -0.066 0.000 0.969 200 D CA 0.919 54.853 54.000 -0.110 0.000 0.842 200 D CB 0.180 40.912 40.800 -0.114 0.000 0.957 200 D HN 0.159 nan 8.370 nan 0.000 0.484 201 L N -0.592 120.511 121.223 -0.199 0.000 2.005 201 L HA -0.119 4.228 4.340 0.011 0.000 0.207 201 L C 2.254 179.092 176.870 -0.052 0.000 1.072 201 L CA 0.775 55.492 54.840 -0.206 0.000 0.744 201 L CB -0.647 41.163 42.059 -0.415 0.000 0.895 201 L HN 0.055 nan 8.230 nan 0.000 0.433 202 F N -0.283 119.690 119.950 0.039 0.000 2.095 202 F HA -0.263 4.271 4.527 0.011 0.000 0.298 202 F C 2.379 178.294 175.800 0.193 0.000 1.104 202 F CA 1.129 59.242 58.000 0.187 0.000 1.232 202 F CB -1.149 37.896 39.000 0.075 0.000 0.987 202 F HN -0.047 nan 8.300 nan 0.000 0.475 203 F N 1.781 121.807 119.950 0.126 0.000 1.988 203 F HA -0.283 4.250 4.527 0.011 0.000 0.296 203 F C 2.733 178.587 175.800 0.089 0.000 1.178 203 F CA 2.169 60.172 58.000 0.006 0.000 1.174 203 F CB -1.259 37.593 39.000 -0.246 0.000 0.963 203 F HN 0.165 nan 8.300 nan 0.000 0.489 204 Q N -0.314 119.407 119.800 -0.132 0.000 2.522 204 Q HA -0.134 4.213 4.340 0.011 0.000 0.216 204 Q C 1.736 177.671 176.000 -0.109 0.000 0.986 204 Q CA 1.686 57.354 55.803 -0.225 0.000 0.901 204 Q CB -0.536 28.188 28.738 -0.024 0.000 0.954 204 Q HN 0.372 nan 8.270 nan 0.000 0.502 205 S N -0.174 115.548 115.700 0.037 0.000 2.398 205 S HA 0.042 4.519 4.470 0.011 0.000 0.220 205 S C 1.090 175.837 174.600 0.246 0.000 1.046 205 S CA 0.232 58.529 58.200 0.162 0.000 0.953 205 S CB -0.249 63.128 63.200 0.294 0.000 0.856 205 S HN 0.500 nan 8.310 nan 0.000 0.506 206 F N 2.314 122.347 119.950 0.138 0.000 2.365 206 F HA 0.024 4.557 4.527 0.011 0.000 0.300 206 F C 2.487 178.250 175.800 -0.061 0.000 1.090 206 F CA 0.814 58.866 58.000 0.086 0.000 1.408 206 F CB -0.496 38.483 39.000 -0.036 0.000 1.060 206 F HN 0.179 nan 8.300 nan 0.000 0.534 207 S N -0.284 115.314 115.700 -0.169 0.000 2.377 207 S HA -0.063 4.414 4.470 0.011 0.000 0.223 207 S C 2.174 176.656 174.600 -0.198 0.000 1.030 207 S CA 0.967 58.975 58.200 -0.320 0.000 0.970 207 S CB -0.297 62.547 63.200 -0.595 0.000 0.830 207 S HN 0.412 nan 8.310 nan 0.000 0.473 208 L N 1.010 122.160 121.223 -0.122 0.000 2.109 208 L HA 0.090 4.437 4.340 0.011 0.000 0.207 208 L C 2.085 178.931 176.870 -0.039 0.000 1.086 208 L CA 0.945 55.747 54.840 -0.063 0.000 0.760 208 L CB -0.395 41.643 42.059 -0.036 0.000 0.910 208 L HN 0.350 nan 8.230 nan 0.000 0.437 209 I N -0.856 119.705 120.570 -0.015 0.000 2.850 209 I HA -0.217 3.960 4.170 0.011 0.000 0.266 209 I C 1.575 177.658 176.117 -0.057 0.000 1.257 209 I CA 0.818 62.124 61.300 0.009 0.000 1.465 209 I CB -0.154 37.912 38.000 0.111 0.000 1.091 209 I HN 0.160 nan 8.210 nan 0.000 0.467 210 S N -0.605 115.015 115.700 -0.133 0.000 2.559 210 S HA 0.092 4.569 4.470 0.011 0.000 0.226 210 S C 0.920 175.494 174.600 -0.044 0.000 1.000 210 S CA -0.241 57.874 58.200 -0.141 0.000 0.948 210 S CB 0.153 63.177 63.200 -0.294 0.000 0.870 210 S HN 0.529 nan 8.310 nan 0.000 0.497 211 S N 0.865 116.555 115.700 -0.017 0.000 2.617 211 S HA 0.322 4.798 4.470 0.011 0.000 0.259 211 S C 0.866 175.544 174.600 0.130 0.000 1.301 211 S CA -0.596 57.632 58.200 0.047 0.000 0.984 211 S CB -0.016 63.206 63.200 0.036 0.000 0.954 211 S HN 0.288 nan 8.310 nan 0.000 0.572 212 F N 1.294 121.244 119.950 -0.001 0.000 2.046 212 F HA -0.146 4.388 4.527 0.011 0.000 0.297 212 F C 2.775 178.603 175.800 0.046 0.000 1.123 212 F CA 2.103 60.113 58.000 0.016 0.000 1.199 212 F CB -0.725 38.278 39.000 0.005 0.000 0.972 212 F HN 0.653 nan 8.300 nan 0.000 0.474 213 S N -0.246 115.484 115.700 0.050 0.000 2.392 213 S HA -0.254 4.222 4.470 0.011 0.000 0.232 213 S C 2.084 176.695 174.600 0.018 0.000 1.041 213 S CA 1.512 59.702 58.200 -0.016 0.000 1.026 213 S CB -0.533 62.703 63.200 0.059 0.000 0.845 213 S HN 0.421 nan 8.310 nan 0.000 0.465 214 S N 1.184 116.900 115.700 0.027 0.000 2.368 214 S HA -0.130 4.346 4.470 0.011 0.000 0.225 214 S C 2.014 176.671 174.600 0.095 0.000 1.030 214 S CA 1.036 59.275 58.200 0.064 0.000 0.999 214 S CB -0.262 62.965 63.200 0.045 0.000 0.844 214 S HN 0.586 nan 8.310 nan 0.000 0.459 215 Q N -0.002 119.806 119.800 0.015 0.000 2.123 215 Q HA -0.008 4.338 4.340 0.011 0.000 0.199 215 Q C 2.372 178.317 176.000 -0.092 0.000 0.966 215 Q CA 1.308 57.103 55.803 -0.014 0.000 0.845 215 Q CB -0.301 28.426 28.738 -0.018 0.000 0.907 215 Q HN 0.488 nan 8.270 nan 0.000 0.439 216 V N -0.064 119.720 119.914 -0.217 0.000 2.535 216 V HA -0.145 3.982 4.120 0.011 0.000 0.246 216 V C 1.806 177.940 176.094 0.067 0.000 1.045 216 V CA 1.109 63.321 62.300 -0.147 0.000 1.058 216 V CB -0.347 31.250 31.823 -0.377 0.000 0.689 216 V HN 0.369 nan 8.190 nan 0.000 0.461 217 F N 1.649 121.558 119.950 -0.069 0.000 2.269 217 F HA -0.088 4.447 4.527 0.012 0.000 0.301 217 F C 2.120 177.901 175.800 -0.031 0.000 1.082 217 F CA 2.181 60.163 58.000 -0.030 0.000 1.360 217 F CB -0.120 38.858 39.000 -0.037 0.000 1.041 217 F HN 0.375 nan 8.300 nan 0.000 0.512 218 E N 0.706 120.976 120.200 0.116 0.000 2.038 218 E HA -0.210 4.147 4.350 0.011 0.000 0.195 218 E C 1.902 178.415 176.600 -0.145 0.000 1.000 218 E CA 1.999 58.414 56.400 0.024 0.000 0.803 218 E CB -0.533 29.207 29.700 0.066 0.000 0.750 218 E HN 0.382 nan 8.360 nan 0.000 0.448 219 L N -0.842 120.254 121.223 -0.211 0.000 2.156 219 L HA 0.004 4.351 4.340 0.011 0.000 0.208 219 L C 0.863 177.250 176.870 -0.805 0.000 1.095 219 L CA 1.205 55.745 54.840 -0.500 0.000 0.770 219 L CB -0.150 41.556 42.059 -0.588 0.000 0.914 219 L HN 0.126 nan 8.230 nan 0.000 0.439 220 F N -1.405 118.439 119.950 -0.176 0.000 2.879 220 F HA 0.201 4.735 4.527 0.012 0.000 0.354 220 F C 1.773 177.386 175.800 -0.311 0.000 1.291 220 F CA -0.176 57.722 58.000 -0.170 0.000 1.238 220 F CB -0.549 38.340 39.000 -0.185 0.000 1.005 220 F HN -0.041 nan 8.300 nan 0.000 0.508 221 S N 0.180 115.632 115.700 -0.414 0.000 2.398 221 S HA -0.212 4.265 4.470 0.011 0.000 0.220 221 S C 2.490 176.887 174.600 -0.339 0.000 1.038 221 S CA 1.488 59.200 58.200 -0.813 0.000 1.080 221 S CB -1.275 61.552 63.200 -0.621 0.000 1.039 221 S HN 0.476 nan 8.310 nan 0.000 0.419 222 G N 0.265 109.006 108.800 -0.099 0.000 2.532 222 G HA2 -0.203 3.763 3.960 0.011 0.000 0.222 222 G HA3 -0.203 3.763 3.960 0.011 0.000 0.222 222 G C 1.185 176.217 174.900 0.221 0.000 1.102 222 G CA 0.988 46.143 45.100 0.091 0.000 0.742 222 G HN 0.599 nan 8.290 nan 0.000 0.577 223 F N -0.002 119.974 119.950 0.043 0.000 2.243 223 F HA 0.223 4.756 4.527 0.011 0.000 0.287 223 F C 2.323 178.305 175.800 0.304 0.000 1.067 223 F CA 0.103 58.171 58.000 0.113 0.000 1.304 223 F CB 0.210 39.286 39.000 0.126 0.000 1.087 223 F HN 0.001 nan 8.300 nan 0.000 0.513 224 L N 1.329 122.770 121.223 0.364 0.000 2.291 224 L HA -0.139 4.208 4.340 0.011 0.000 0.214 224 L C 1.920 179.064 176.870 0.457 0.000 1.120 224 L CA 0.912 55.958 54.840 0.343 0.000 0.799 224 L CB -0.702 41.434 42.059 0.127 0.000 0.925 224 L HN 0.189 nan 8.230 nan 0.000 0.446 225 K N -0.919 119.640 120.400 0.266 0.000 2.632 225 K HA -0.115 4.212 4.320 0.011 0.000 0.196 225 K C 0.425 177.104 176.600 0.131 0.000 1.023 225 K CA 0.777 57.177 56.287 0.188 0.000 1.098 225 K CB -0.068 32.460 32.500 0.047 0.000 0.862 225 K HN 0.238 nan 8.250 nan 0.000 0.504 226 Y N -0.234 120.089 120.300 0.039 0.000 2.500 226 Y HA 0.345 4.901 4.550 0.011 0.000 0.246 226 Y C -0.451 175.025 175.900 -0.707 0.000 1.146 226 Y CA -0.978 56.902 58.100 -0.366 0.000 1.230 226 Y CB 0.591 38.694 38.460 -0.595 0.000 1.214 226 Y HN -0.058 nan 8.280 nan 0.000 0.526 227 F N 0.898 121.057 119.950 0.347 0.000 2.588 227 F HA 0.547 5.081 4.527 0.011 0.000 0.314 227 F C -2.348 173.595 175.800 0.237 0.000 1.069 227 F CA -3.119 55.031 58.000 0.250 0.000 0.931 227 F CB 1.114 40.242 39.000 0.214 0.000 1.260 227 F HN -0.286 nan 8.300 nan 0.000 0.465 228 P HA 0.346 nan 4.420 nan 0.000 0.265 228 P C -0.376 176.972 177.300 0.079 0.000 1.193 228 P CA 0.244 63.398 63.100 0.091 0.000 0.765 228 P CB 0.920 32.665 31.700 0.074 0.000 0.823 229 G N 0.883 109.616 108.800 -0.111 0.000 2.387 229 G HA2 0.296 4.262 3.960 0.011 0.000 0.294 229 G HA3 0.296 4.262 3.960 0.011 0.000 0.294 229 G C 0.119 174.898 174.900 -0.202 0.000 1.509 229 G CA -0.276 44.794 45.100 -0.049 0.000 0.806 229 G HN 0.476 nan 8.290 nan 0.000 0.546 230 T N -1.930 112.575 114.554 -0.082 0.000 3.816 230 T HA 0.038 4.395 4.350 0.011 0.000 0.256 230 T C 1.171 175.790 174.700 -0.136 0.000 1.117 230 T CA 1.702 63.744 62.100 -0.096 0.000 0.973 230 T CB -0.762 68.085 68.868 -0.034 0.000 1.070 230 T HN 1.051 nan 8.240 nan 0.000 0.604 231 H N -1.152 117.777 119.070 -0.234 0.000 3.058 231 H HA 0.422 4.985 4.556 0.012 0.000 0.258 231 H C 2.008 177.177 175.328 -0.265 0.000 1.015 231 H CA -0.472 55.312 56.048 -0.441 0.000 1.210 231 H CB 0.168 29.266 29.762 -1.106 0.000 1.481 231 H HN 0.283 nan 8.280 nan 0.000 0.492 232 R N -0.034 120.076 120.500 -0.650 0.000 2.189 232 R HA 0.051 4.398 4.340 0.011 0.000 0.203 232 R C 1.586 177.814 176.300 -0.120 0.000 1.012 232 R CA 0.796 56.681 56.100 -0.359 0.000 1.015 232 R CB 0.155 30.199 30.300 -0.427 0.000 0.938 232 R HN 0.261 nan 8.270 nan 0.000 0.472 233 Q N 1.582 121.298 119.800 -0.140 0.000 2.297 233 Q HA 0.025 4.372 4.340 0.011 0.000 0.204 233 Q C 1.628 177.618 176.000 -0.018 0.000 0.962 233 Q CA 1.258 57.023 55.803 -0.063 0.000 0.879 233 Q CB 0.003 28.699 28.738 -0.070 0.000 0.947 233 Q HN 0.354 nan 8.270 nan 0.000 0.462 234 I N -0.661 119.905 120.570 -0.006 0.000 2.761 234 I HA -0.153 4.024 4.170 0.011 0.000 0.261 234 I C 1.358 177.531 176.117 0.093 0.000 1.198 234 I CA 0.422 61.745 61.300 0.037 0.000 1.482 234 I CB -0.166 37.856 38.000 0.038 0.000 1.100 234 I HN 0.204 nan 8.210 nan 0.000 0.445 235 Y N 1.695 121.968 120.300 -0.045 0.000 2.144 235 Y HA -0.167 4.389 4.550 0.011 0.000 0.279 235 Y C 2.848 178.727 175.900 -0.036 0.000 1.099 235 Y CA 1.566 59.650 58.100 -0.027 0.000 1.087 235 Y CB -0.487 37.959 38.460 -0.024 0.000 1.007 235 Y HN -0.082 nan 8.280 nan 0.000 0.482 236 R N 0.377 120.953 120.500 0.126 0.000 2.190 236 R HA -0.339 4.008 4.340 0.011 0.000 0.255 236 R C 1.788 178.066 176.300 -0.037 0.000 1.143 236 R CA 2.523 58.640 56.100 0.027 0.000 0.965 236 R CB -0.614 29.698 30.300 0.020 0.000 0.889 236 R HN 0.400 nan 8.270 nan 0.000 0.448 237 N N 0.214 118.893 118.700 -0.035 0.000 2.039 237 N HA -0.117 4.630 4.740 0.011 0.000 0.193 237 N C 1.738 177.186 175.510 -0.103 0.000 1.044 237 N CA 1.626 54.636 53.050 -0.066 0.000 0.847 237 N CB -0.249 38.213 38.487 -0.042 0.000 1.030 237 N HN 0.225 nan 8.380 nan 0.000 0.422 238 L N 0.468 121.628 121.223 -0.105 0.000 2.456 238 L HA -0.057 4.290 4.340 0.011 0.000 0.224 238 L C 1.097 177.851 176.870 -0.193 0.000 1.148 238 L CA 0.631 55.385 54.840 -0.143 0.000 0.825 238 L CB -0.207 41.770 42.059 -0.136 0.000 0.937 238 L HN 0.199 nan 8.230 nan 0.000 0.450 239 Q N -0.127 119.547 119.800 -0.210 0.000 2.282 239 Q HA 0.012 4.359 4.340 0.011 0.000 0.205 239 Q C 0.836 176.776 176.000 -0.100 0.000 0.915 239 Q CA 0.446 56.127 55.803 -0.203 0.000 0.949 239 Q CB 0.563 29.177 28.738 -0.208 0.000 1.035 239 Q HN 0.596 nan 8.270 nan 0.000 0.484 240 E N -0.805 119.345 120.200 -0.083 0.000 2.444 240 E HA 0.127 4.484 4.350 0.011 0.000 0.203 240 E C 1.648 178.252 176.600 0.006 0.000 0.847 240 E CA -0.074 56.304 56.400 -0.038 0.000 1.142 240 E CB 0.375 30.033 29.700 -0.070 0.000 1.125 240 E HN 0.163 nan 8.360 nan 0.000 0.521 241 I N 2.402 122.940 120.570 -0.053 0.000 2.248 241 I HA -0.284 3.893 4.170 0.011 0.000 0.248 241 I C 1.820 178.046 176.117 0.182 0.000 1.107 241 I CA 1.025 62.336 61.300 0.020 0.000 1.373 241 I CB -0.328 37.669 38.000 -0.005 0.000 1.055 241 I HN 0.119 nan 8.210 nan 0.000 0.418 242 N N 0.001 118.746 118.700 0.075 0.000 2.376 242 N HA -0.045 4.701 4.740 0.011 0.000 0.177 242 N C 1.442 177.001 175.510 0.080 0.000 1.024 242 N CA 1.085 54.171 53.050 0.061 0.000 0.893 242 N CB -0.117 38.336 38.487 -0.057 0.000 0.980 242 N HN 0.286 nan 8.380 nan 0.000 0.439 243 T N 0.341 114.938 114.554 0.072 0.000 3.361 243 T HA 0.043 4.399 4.350 0.011 0.000 0.251 243 T C 0.698 175.479 174.700 0.135 0.000 1.131 243 T CA 0.174 62.315 62.100 0.069 0.000 1.001 243 T CB -0.220 68.670 68.868 0.037 0.000 1.003 243 T HN 0.223 nan 8.240 nan 0.000 0.558 244 F N -0.268 119.687 119.950 0.008 0.000 2.671 244 F HA 0.434 4.967 4.527 0.011 0.000 0.303 244 F C 1.186 176.995 175.800 0.015 0.000 0.935 244 F CA -0.282 57.721 58.000 0.005 0.000 1.136 244 F CB 0.262 39.265 39.000 0.005 0.000 0.929 244 F HN 0.008 nan 8.300 nan 0.000 0.659 245 I N 0.787 121.571 120.570 0.356 0.000 3.444 245 I HA 0.014 4.191 4.170 0.011 0.000 0.287 245 I C 2.127 178.301 176.117 0.096 0.000 1.302 245 I CA 1.069 62.538 61.300 0.282 0.000 1.368 245 I CB -0.776 37.410 38.000 0.310 0.000 1.048 245 I HN 0.381 nan 8.210 nan 0.000 0.487 246 G N 0.973 109.808 108.800 0.058 0.000 2.564 246 G HA2 -0.136 3.831 3.960 0.011 0.000 0.212 246 G HA3 -0.136 3.831 3.960 0.011 0.000 0.212 246 G C 1.192 176.102 174.900 0.016 0.000 1.199 246 G CA -0.058 45.081 45.100 0.065 0.000 0.832 246 G HN 0.519 nan 8.290 nan 0.000 0.565 247 Q N 0.212 119.984 119.800 -0.048 0.000 2.425 247 Q HA 0.263 4.610 4.340 0.011 0.000 0.213 247 Q C 0.887 176.779 176.000 -0.180 0.000 0.950 247 Q CA 0.978 56.727 55.803 -0.090 0.000 0.979 247 Q CB 0.150 28.830 28.738 -0.095 0.000 0.997 247 Q HN 0.324 nan 8.270 nan 0.000 0.509 248 S N -1.193 114.407 115.700 -0.166 0.000 2.648 248 S HA 0.043 4.520 4.470 0.011 0.000 0.270 248 S C 0.682 175.263 174.600 -0.031 0.000 1.034 248 S CA 0.073 58.166 58.200 -0.177 0.000 1.376 248 S CB 0.736 63.611 63.200 -0.541 0.000 1.227 248 S HN 0.322 nan 8.310 nan 0.000 0.676 249 V N 1.201 121.118 119.914 0.004 0.000 3.471 249 V HA 0.314 4.440 4.120 0.011 0.000 0.258 249 V C 1.984 178.168 176.094 0.150 0.000 1.192 249 V CA 1.172 63.494 62.300 0.036 0.000 1.116 249 V CB 0.395 32.271 31.823 0.088 0.000 0.792 249 V HN 0.367 nan 8.190 nan 0.000 0.459 250 E N 0.538 120.813 120.200 0.125 0.000 2.102 250 E HA -0.061 4.295 4.350 0.011 0.000 0.190 250 E C 1.940 178.612 176.600 0.121 0.000 0.971 250 E CA 0.658 57.127 56.400 0.115 0.000 0.821 250 E CB 0.029 29.769 29.700 0.067 0.000 0.777 250 E HN 0.548 nan 8.360 nan 0.000 0.460 251 K N -0.048 120.423 120.400 0.119 0.000 2.585 251 K HA -0.122 4.205 4.320 0.011 0.000 0.194 251 K C 0.945 177.638 176.600 0.154 0.000 1.037 251 K CA 0.571 56.920 56.287 0.103 0.000 0.964 251 K CB -0.086 32.455 32.500 0.069 0.000 0.787 251 K HN 0.120 nan 8.250 nan 0.000 0.488 252 H N -0.986 118.115 119.070 0.051 0.000 2.652 252 H HA 0.141 4.704 4.556 0.011 0.000 0.274 252 H C 1.616 176.989 175.328 0.074 0.000 1.021 252 H CA 0.267 56.359 56.048 0.075 0.000 1.187 252 H CB 0.560 30.395 29.762 0.122 0.000 1.505 252 H HN 0.054 nan 8.280 nan 0.000 0.530 253 R N -0.444 120.150 120.500 0.158 0.000 2.191 253 R HA 0.230 4.577 4.340 0.011 0.000 0.196 253 R C 1.814 178.149 176.300 0.058 0.000 0.991 253 R CA 0.870 57.035 56.100 0.108 0.000 1.075 253 R CB 0.243 30.607 30.300 0.106 0.000 1.040 253 R HN 0.169 nan 8.270 nan 0.000 0.526 254 A N 0.236 123.083 122.820 0.045 0.000 2.067 254 A HA -0.045 4.282 4.320 0.011 0.000 0.217 254 A C 1.694 179.280 177.584 0.003 0.000 1.156 254 A CA 1.480 53.529 52.037 0.020 0.000 0.683 254 A CB -0.223 18.786 19.000 0.015 0.000 0.808 254 A HN 0.524 nan 8.150 nan 0.000 0.455 255 T N -3.114 111.436 114.554 -0.007 0.000 3.044 255 T HA 0.373 4.730 4.350 0.011 0.000 0.260 255 T C 0.487 175.163 174.700 -0.040 0.000 1.019 255 T CA -0.224 61.854 62.100 -0.036 0.000 0.921 255 T CB -0.524 68.302 68.868 -0.069 0.000 1.053 255 T HN 0.164 nan 8.240 nan 0.000 0.533 256 L N 2.424 123.641 121.223 -0.010 0.000 2.489 256 L HA 0.395 4.742 4.340 0.011 0.000 0.285 256 L C -0.356 176.509 176.870 -0.008 0.000 1.259 256 L CA 0.826 55.667 54.840 0.002 0.000 0.828 256 L CB 0.324 42.407 42.059 0.040 0.000 1.094 256 L HN 0.371 nan 8.230 nan 0.000 0.524 257 D N 1.617 122.015 120.400 -0.004 0.000 2.445 257 D HA 0.351 4.998 4.640 0.011 0.000 0.236 257 D C -2.204 174.095 176.300 -0.002 0.000 1.315 257 D CA -0.859 53.135 54.000 -0.009 0.000 0.924 257 D CB 1.077 41.863 40.800 -0.023 0.000 1.447 257 D HN 0.294 nan 8.370 nan 0.000 0.532 258 P HA -0.136 nan 4.420 nan 0.000 0.223 258 P C 0.832 178.132 177.300 0.000 0.000 1.140 258 P CA 0.819 63.922 63.100 0.006 0.000 0.783 258 P CB 0.355 32.058 31.700 0.004 0.000 0.759 259 S N -1.056 114.641 115.700 -0.006 0.000 2.343 259 S HA -0.090 4.386 4.470 0.011 0.000 0.212 259 S C 1.065 175.659 174.600 -0.010 0.000 1.033 259 S CA 0.935 59.129 58.200 -0.009 0.000 1.004 259 S CB -0.595 62.597 63.200 -0.013 0.000 0.977 259 S HN 0.188 nan 8.310 nan 0.000 0.427 260 N N 1.744 120.434 118.700 -0.016 0.000 2.576 260 N HA 0.306 5.052 4.740 0.011 0.000 0.269 260 N C -2.963 172.529 175.510 -0.030 0.000 1.058 260 N CA -1.654 51.382 53.050 -0.022 0.000 0.860 260 N CB 1.247 39.716 38.487 -0.031 0.000 1.249 260 N HN 0.107 nan 8.380 nan 0.000 0.525 261 P HA 0.083 nan 4.420 nan 0.000 0.272 261 P C -0.058 177.205 177.300 -0.062 0.000 1.243 261 P CA 0.010 63.103 63.100 -0.011 0.000 0.803 261 P CB 1.390 33.109 31.700 0.032 0.000 0.974 262 R N -0.501 119.967 120.500 -0.053 0.000 2.476 262 R HA 0.185 4.532 4.340 0.011 0.000 0.276 262 R C -0.011 176.213 176.300 -0.126 0.000 0.941 262 R CA 0.192 56.225 56.100 -0.112 0.000 1.088 262 R CB 0.220 30.465 30.300 -0.092 0.000 1.216 262 R HN 0.655 nan 8.270 nan 0.000 0.533 263 D N -2.892 117.500 120.400 -0.012 0.000 4.671 263 D HA -0.114 4.533 4.640 0.011 0.000 0.372 263 D C 0.089 176.623 176.300 0.390 0.000 1.721 263 D CA -0.702 53.392 54.000 0.155 0.000 0.994 263 D CB -0.387 40.560 40.800 0.245 0.000 1.509 263 D HN -0.165 nan 8.370 nan 0.000 0.639 264 F N 0.667 120.774 119.950 0.262 0.000 2.148 264 F HA 0.373 4.907 4.527 0.011 0.000 0.285 264 F C 2.057 177.999 175.800 0.238 0.000 1.092 264 F CA 0.900 59.024 58.000 0.206 0.000 1.218 264 F CB -0.275 38.777 39.000 0.087 0.000 1.059 264 F HN 0.309 nan 8.300 nan 0.000 0.490 265 I N 0.792 121.683 120.570 0.535 0.000 2.479 265 I HA -0.334 3.842 4.170 0.011 0.000 0.258 265 I C 1.672 178.001 176.117 0.353 0.000 1.165 265 I CA 1.303 62.829 61.300 0.377 0.000 1.422 265 I CB -0.602 37.476 38.000 0.129 0.000 1.087 265 I HN 0.290 nan 8.210 nan 0.000 0.441 266 D N 0.495 121.093 120.400 0.330 0.000 2.154 266 D HA -0.065 4.582 4.640 0.011 0.000 0.211 266 D C 2.392 178.810 176.300 0.197 0.000 0.977 266 D CA 1.116 55.267 54.000 0.251 0.000 0.869 266 D CB -0.268 40.641 40.800 0.181 0.000 1.022 266 D HN 0.106 nan 8.370 nan 0.000 0.461 267 V N 0.985 120.997 119.914 0.162 0.000 2.453 267 V HA -0.277 3.850 4.120 0.011 0.000 0.252 267 V C 2.212 178.433 176.094 0.211 0.000 1.068 267 V CA 1.461 63.845 62.300 0.140 0.000 1.070 267 V CB -0.675 31.198 31.823 0.082 0.000 0.664 267 V HN 0.225 nan 8.190 nan 0.000 0.461 268 Y N -0.262 120.111 120.300 0.120 0.000 2.337 268 Y HA 0.037 4.594 4.550 0.011 0.000 0.293 268 Y C 2.089 178.051 175.900 0.104 0.000 1.123 268 Y CA 1.155 59.331 58.100 0.128 0.000 1.201 268 Y CB 0.071 38.591 38.460 0.101 0.000 1.011 268 Y HN 0.142 nan 8.280 nan 0.000 0.545 269 L N -0.231 121.177 121.223 0.308 0.000 2.478 269 L HA -0.110 4.237 4.340 0.011 0.000 0.223 269 L C 1.693 178.625 176.870 0.103 0.000 1.140 269 L CA 0.452 55.431 54.840 0.231 0.000 0.842 269 L CB -0.182 42.026 42.059 0.248 0.000 0.953 269 L HN 0.327 nan 8.230 nan 0.000 0.452 270 L N -0.998 120.262 121.223 0.062 0.000 2.249 270 L HA -0.045 4.301 4.340 0.011 0.000 0.207 270 L C 2.514 179.343 176.870 -0.067 0.000 1.090 270 L CA 0.627 55.473 54.840 0.010 0.000 0.802 270 L CB -0.271 41.801 42.059 0.022 0.000 0.947 270 L HN 0.187 nan 8.230 nan 0.000 0.453 271 R N 0.094 120.508 120.500 -0.144 0.000 2.246 271 R HA -0.005 4.342 4.340 0.011 0.000 0.199 271 R C 2.188 178.295 176.300 -0.322 0.000 0.984 271 R CA 0.401 56.322 56.100 -0.298 0.000 1.015 271 R CB 0.161 30.168 30.300 -0.489 0.000 0.930 271 R HN 0.256 nan 8.270 nan 0.000 0.475 272 M N -0.021 119.447 119.600 -0.219 0.000 2.334 272 M HA -0.056 4.431 4.480 0.011 0.000 0.266 272 M C 1.488 177.769 176.300 -0.033 0.000 1.082 272 M CA 1.507 56.745 55.300 -0.103 0.000 1.141 272 M CB 0.320 32.968 32.600 0.080 0.000 1.380 272 M HN -0.023 nan 8.290 nan 0.000 0.440 273 E N 0.781 120.969 120.200 -0.020 0.000 2.230 273 E HA -0.124 4.232 4.350 0.011 0.000 0.192 273 E C 1.782 178.354 176.600 -0.047 0.000 0.987 273 E CA 1.152 57.552 56.400 0.000 0.000 0.841 273 E CB -0.044 29.667 29.700 0.018 0.000 0.783 273 E HN 0.473 nan 8.360 nan 0.000 0.481 274 K N 0.339 120.683 120.400 -0.092 0.000 1.965 274 K HA -0.096 4.230 4.320 0.011 0.000 0.214 274 K C 0.404 176.925 176.600 -0.132 0.000 1.042 274 K CA 1.630 57.851 56.287 -0.110 0.000 0.950 274 K CB -0.203 32.211 32.500 -0.142 0.000 0.733 274 K HN 0.038 nan 8.250 nan 0.000 0.441 275 D N 1.780 122.064 120.400 -0.192 0.000 2.504 275 D HA -0.031 4.616 4.640 0.011 0.000 0.243 275 D C 0.677 176.825 176.300 -0.253 0.000 1.203 275 D CA 0.278 54.154 54.000 -0.207 0.000 0.847 275 D CB 0.335 40.985 40.800 -0.250 0.000 0.973 275 D HN 0.339 nan 8.370 nan 0.000 0.490 276 K N -0.451 119.829 120.400 -0.199 0.000 2.519 276 K HA -0.075 4.251 4.320 0.011 0.000 0.196 276 K C 1.508 178.033 176.600 -0.125 0.000 1.041 276 K CA 0.669 56.834 56.287 -0.203 0.000 0.954 276 K CB -0.012 32.496 32.500 0.014 0.000 0.774 276 K HN -0.034 nan 8.250 nan 0.000 0.480 277 S N -0.480 115.157 115.700 -0.106 0.000 2.554 277 S HA 0.056 4.533 4.470 0.011 0.000 0.227 277 S C -0.177 174.387 174.600 -0.059 0.000 1.050 277 S CA -0.449 57.723 58.200 -0.048 0.000 0.927 277 S CB -0.276 62.906 63.200 -0.029 0.000 0.859 277 S HN 0.455 nan 8.310 nan 0.000 0.494 278 D N 2.464 122.806 120.400 -0.097 0.000 2.474 278 D HA 0.035 4.682 4.640 0.011 0.000 0.232 278 D C -0.824 175.445 176.300 -0.052 0.000 1.177 278 D CA -0.507 53.444 54.000 -0.081 0.000 0.876 278 D CB 0.954 41.687 40.800 -0.112 0.000 1.208 278 D HN 0.186 nan 8.370 nan 0.000 0.464 279 P HA 0.013 nan 4.420 nan 0.000 0.224 279 P C -0.271 177.031 177.300 0.004 0.000 1.159 279 P CA 0.293 63.390 63.100 -0.004 0.000 0.824 279 P CB 0.289 31.988 31.700 -0.002 0.000 0.833 280 S N -1.014 114.683 115.700 -0.005 0.000 2.143 280 S HA 0.455 4.932 4.470 0.011 0.000 0.188 280 S C -0.129 174.480 174.600 0.016 0.000 1.431 280 S CA -0.535 57.670 58.200 0.009 0.000 1.253 280 S CB -0.329 62.876 63.200 0.008 0.000 1.137 280 S HN -0.012 nan 8.310 nan 0.000 0.457 281 S N 1.110 116.823 115.700 0.023 0.000 2.756 281 S HA 0.330 4.807 4.470 0.011 0.000 0.303 281 S C 0.684 175.365 174.600 0.136 0.000 1.135 281 S CA -0.542 57.705 58.200 0.078 0.000 1.066 281 S CB 0.906 64.085 63.200 -0.035 0.000 1.008 281 S HN 0.421 nan 8.310 nan 0.000 0.482 282 E N 3.193 123.493 120.200 0.167 0.000 2.338 282 E HA -0.021 4.336 4.350 0.011 0.000 0.197 282 E C -0.049 176.575 176.600 0.041 0.000 1.007 282 E CA 0.635 57.050 56.400 0.025 0.000 0.849 282 E CB -0.149 29.469 29.700 -0.136 0.000 0.774 282 E HN 0.764 nan 8.360 nan 0.000 0.506 283 F N 1.015 120.913 119.950 -0.086 0.000 2.660 283 F HA 0.033 4.567 4.527 0.011 0.000 0.342 283 F C 0.636 176.432 175.800 -0.007 0.000 1.222 283 F CA 0.529 58.419 58.000 -0.183 0.000 1.396 283 F CB -0.881 37.737 39.000 -0.636 0.000 1.466 283 F HN -0.061 nan 8.300 nan 0.000 0.588 284 H N -0.759 118.437 119.070 0.210 0.000 2.887 284 H HA 0.218 4.780 4.556 0.011 0.000 0.300 284 H C 0.504 176.023 175.328 0.319 0.000 1.038 284 H CA -0.771 55.410 56.048 0.222 0.000 1.352 284 H CB 0.458 30.313 29.762 0.155 0.000 1.473 284 H HN 0.354 nan 8.280 nan 0.000 0.503 285 H N 1.476 120.743 119.070 0.328 0.000 1.452 285 H HA -0.401 4.162 4.556 0.011 0.000 0.090 285 H C 1.571 177.023 175.328 0.206 0.000 1.657 285 H CA 2.162 58.334 56.048 0.208 0.000 1.901 285 H CB 0.063 29.873 29.762 0.079 0.000 2.257 285 H HN 0.808 nan 8.280 nan 0.000 0.961 286 Q N -1.349 118.495 119.800 0.073 0.000 2.686 286 Q HA -0.438 3.909 4.340 0.011 0.000 0.458 286 Q C 1.866 177.934 176.000 0.113 0.000 0.801 286 Q CA 2.332 58.189 55.803 0.089 0.000 1.005 286 Q CB -1.630 27.315 28.738 0.344 0.000 1.537 286 Q HN 0.794 nan 8.270 nan 0.000 1.090 287 N N 0.787 119.645 118.700 0.264 0.000 2.096 287 N HA -0.208 4.539 4.740 0.011 0.000 0.195 287 N C 1.824 177.326 175.510 -0.014 0.000 1.017 287 N CA 1.665 54.806 53.050 0.152 0.000 0.870 287 N CB -0.461 38.074 38.487 0.079 0.000 1.024 287 N HN 0.334 nan 8.380 nan 0.000 0.434 288 L N 1.665 122.863 121.223 -0.041 0.000 1.963 288 L HA -0.194 4.153 4.340 0.011 0.000 0.220 288 L C 2.099 178.820 176.870 -0.249 0.000 1.076 288 L CA 1.729 56.364 54.840 -0.341 0.000 0.772 288 L CB -0.894 41.124 42.059 -0.068 0.000 0.892 288 L HN 0.082 nan 8.230 nan 0.000 0.435 289 I N -0.272 120.152 120.570 -0.243 0.000 2.127 289 I HA -0.290 3.887 4.170 0.011 0.000 0.241 289 I C 2.515 178.540 176.117 -0.153 0.000 1.075 289 I CA 1.536 62.716 61.300 -0.200 0.000 1.334 289 I CB -1.270 36.566 38.000 -0.274 0.000 1.040 289 I HN 0.349 nan 8.210 nan 0.000 0.405 290 L N -0.049 121.074 121.223 -0.166 0.000 2.610 290 L HA -0.060 4.287 4.340 0.011 0.000 0.232 290 L C 1.905 178.717 176.870 -0.097 0.000 1.149 290 L CA 0.522 55.224 54.840 -0.229 0.000 0.872 290 L CB -0.717 41.195 42.059 -0.246 0.000 0.992 290 L HN 0.231 nan 8.230 nan 0.000 0.447 291 T N -1.600 112.918 114.554 -0.060 0.000 3.015 291 T HA 0.033 4.389 4.350 0.011 0.000 0.250 291 T C 1.883 176.542 174.700 -0.069 0.000 1.057 291 T CA 0.271 62.364 62.100 -0.011 0.000 1.066 291 T CB 0.543 69.408 68.868 -0.006 0.000 0.959 291 T HN 0.021 nan 8.240 nan 0.000 0.488 292 V N 1.529 121.384 119.914 -0.098 0.000 2.446 292 V HA 0.063 4.189 4.120 0.011 0.000 0.244 292 V C 2.253 178.381 176.094 0.056 0.000 1.039 292 V CA 0.810 63.041 62.300 -0.114 0.000 1.045 292 V CB -0.408 31.359 31.823 -0.094 0.000 0.681 292 V HN 0.319 nan 8.190 nan 0.000 0.459 293 L N 0.059 121.318 121.223 0.060 0.000 2.261 293 L HA -0.124 4.223 4.340 0.011 0.000 0.216 293 L C 2.281 179.231 176.870 0.133 0.000 1.114 293 L CA 1.900 56.805 54.840 0.108 0.000 0.777 293 L CB -0.401 41.596 42.059 -0.105 0.000 0.910 293 L HN 0.266 nan 8.230 nan 0.000 0.440 294 S N -1.146 114.628 115.700 0.124 0.000 2.387 294 S HA 0.023 4.500 4.470 0.011 0.000 0.221 294 S C 1.701 176.352 174.600 0.085 0.000 1.041 294 S CA 0.925 59.225 58.200 0.167 0.000 0.959 294 S CB -0.193 63.102 63.200 0.159 0.000 0.843 294 S HN 0.316 nan 8.310 nan 0.000 0.488 295 L N 0.411 121.637 121.223 0.004 0.000 2.156 295 L HA 0.155 4.501 4.340 0.011 0.000 0.208 295 L C 1.716 178.593 176.870 0.012 0.000 1.095 295 L CA 0.979 55.783 54.840 -0.060 0.000 0.770 295 L CB -0.484 41.450 42.059 -0.208 0.000 0.914 295 L HN 0.280 nan 8.230 nan 0.000 0.439 296 F N -1.488 118.399 119.950 -0.105 0.000 2.802 296 F HA -0.044 4.490 4.527 0.011 0.000 0.300 296 F C 1.649 177.302 175.800 -0.245 0.000 1.168 296 F CA 0.026 57.997 58.000 -0.048 0.000 1.433 296 F CB -0.137 38.965 39.000 0.170 0.000 1.115 296 F HN 0.029 nan 8.300 nan 0.000 0.582 297 F N -0.076 119.575 119.950 -0.498 0.000 2.389 297 F HA 0.325 4.859 4.527 0.011 0.000 0.275 297 F C 2.377 177.803 175.800 -0.623 0.000 1.009 297 F CA 1.259 58.763 58.000 -0.828 0.000 1.187 297 F CB -1.017 37.750 39.000 -0.387 0.000 1.139 297 F HN -0.151 nan 8.300 nan 0.000 0.613 298 A N 0.477 123.073 122.820 -0.372 0.000 1.883 298 A HA -0.106 4.221 4.320 0.011 0.000 0.217 298 A C 2.373 179.745 177.584 -0.353 0.000 1.186 298 A CA 2.018 53.795 52.037 -0.433 0.000 0.624 298 A CB -1.852 17.012 19.000 -0.227 0.000 0.822 298 A HN 0.550 nan 8.150 nan 0.000 0.444 299 G N -1.982 106.685 108.800 -0.221 0.000 2.470 299 G HA2 -0.057 3.909 3.960 0.011 0.000 0.220 299 G HA3 -0.057 3.909 3.960 0.011 0.000 0.220 299 G C 1.372 176.177 174.900 -0.159 0.000 1.121 299 G CA 1.615 46.636 45.100 -0.131 0.000 0.766 299 G HN 0.469 nan 8.290 nan 0.000 0.553 300 T N -0.831 113.536 114.554 -0.311 0.000 3.037 300 T HA 0.155 4.512 4.350 0.011 0.000 0.252 300 T C 1.843 176.240 174.700 -0.505 0.000 1.073 300 T CA 0.371 62.267 62.100 -0.340 0.000 1.091 300 T CB 0.411 68.984 68.868 -0.492 0.000 0.935 300 T HN 0.122 nan 8.240 nan 0.000 0.488 301 E N 1.190 120.993 120.200 -0.662 0.000 2.115 301 E HA 0.062 4.419 4.350 0.011 0.000 0.213 301 E C 2.354 178.621 176.600 -0.555 0.000 0.936 301 E CA 0.788 56.764 56.400 -0.706 0.000 0.947 301 E CB -0.564 28.462 29.700 -1.124 0.000 1.169 301 E HN 0.195 nan 8.360 nan 0.000 0.497 302 T N 1.110 115.306 114.554 -0.597 0.000 2.760 302 T HA -0.158 4.199 4.350 0.011 0.000 0.269 302 T C 1.821 176.409 174.700 -0.188 0.000 1.047 302 T CA 2.020 63.915 62.100 -0.342 0.000 1.139 302 T CB -0.501 68.166 68.868 -0.335 0.000 0.855 302 T HN 0.163 nan 8.240 nan 0.000 0.471 303 T N 1.266 115.709 114.554 -0.185 0.000 2.857 303 T HA -0.063 4.294 4.350 0.011 0.000 0.266 303 T C 2.335 176.989 174.700 -0.077 0.000 1.048 303 T CA 1.319 63.373 62.100 -0.076 0.000 1.139 303 T CB -0.375 68.475 68.868 -0.030 0.000 0.874 303 T HN 0.484 nan 8.240 nan 0.000 0.455 304 S N 0.710 116.297 115.700 -0.189 0.000 2.368 304 S HA -0.136 4.341 4.470 0.011 0.000 0.224 304 S C 2.167 176.773 174.600 0.010 0.000 1.029 304 S CA 1.809 59.901 58.200 -0.180 0.000 0.988 304 S CB -0.738 62.159 63.200 -0.505 0.000 0.838 304 S HN 0.510 nan 8.310 nan 0.000 0.462 305 T N 1.531 116.080 114.554 -0.009 0.000 2.708 305 T HA -0.085 4.271 4.350 0.011 0.000 0.266 305 T C 1.906 176.722 174.700 0.192 0.000 1.037 305 T CA 1.942 64.139 62.100 0.161 0.000 1.146 305 T CB -1.085 67.879 68.868 0.160 0.000 0.865 305 T HN 0.508 nan 8.240 nan 0.000 0.435 306 T N 2.276 116.890 114.554 0.100 0.000 2.803 306 T HA 0.011 4.367 4.350 0.011 0.000 0.269 306 T C 1.897 176.737 174.700 0.232 0.000 1.052 306 T CA 0.834 62.999 62.100 0.107 0.000 1.136 306 T CB -0.383 68.507 68.868 0.037 0.000 0.864 306 T HN 0.264 nan 8.240 nan 0.000 0.467 307 L N -0.076 121.289 121.223 0.237 0.000 2.095 307 L HA 0.037 4.384 4.340 0.011 0.000 0.204 307 L C 2.886 180.154 176.870 0.663 0.000 1.080 307 L CA 1.077 56.101 54.840 0.308 0.000 0.759 307 L CB -0.338 41.636 42.059 -0.142 0.000 0.914 307 L HN 0.105 nan 8.230 nan 0.000 0.439 308 R N -1.119 119.786 120.500 0.675 0.000 2.091 308 R HA -0.238 4.109 4.340 0.011 0.000 0.238 308 R C 2.214 178.762 176.300 0.413 0.000 1.136 308 R CA 1.988 58.445 56.100 0.596 0.000 0.959 308 R CB -0.490 30.075 30.300 0.442 0.000 0.856 308 R HN 0.260 nan 8.270 nan 0.000 0.437 309 Y N 0.398 120.820 120.300 0.202 0.000 2.084 309 Y HA -0.145 4.412 4.550 0.012 0.000 0.279 309 Y C 2.488 178.424 175.900 0.059 0.000 1.119 309 Y CA 1.825 59.961 58.100 0.060 0.000 1.101 309 Y CB -0.884 37.603 38.460 0.046 0.000 0.989 309 Y HN 0.094 nan 8.280 nan 0.000 0.484 310 G N -0.293 108.746 108.800 0.399 0.000 2.606 310 G HA2 -0.362 3.605 3.960 0.011 0.000 0.221 310 G HA3 -0.362 3.605 3.960 0.011 0.000 0.221 310 G C 1.555 176.503 174.900 0.081 0.000 1.152 310 G CA 1.502 46.757 45.100 0.258 0.000 0.765 310 G HN 0.454 nan 8.290 nan 0.000 0.595 311 F N -0.201 119.846 119.950 0.163 0.000 2.259 311 F HA 0.143 4.677 4.527 0.011 0.000 0.298 311 F C 2.379 178.220 175.800 0.068 0.000 1.088 311 F CA 0.816 58.898 58.000 0.137 0.000 1.358 311 F CB -0.188 38.994 39.000 0.304 0.000 1.040 311 F HN 0.153 nan 8.300 nan 0.000 0.505 312 L N -0.346 120.902 121.223 0.041 0.000 2.141 312 L HA -0.112 4.235 4.340 0.011 0.000 0.209 312 L C 2.014 178.743 176.870 -0.234 0.000 1.094 312 L CA 1.474 56.103 54.840 -0.352 0.000 0.763 312 L CB -0.774 40.722 42.059 -0.937 0.000 0.908 312 L HN 0.200 nan 8.230 nan 0.000 0.437 313 L N -1.284 119.785 121.223 -0.256 0.000 2.093 313 L HA -0.185 4.162 4.340 0.011 0.000 0.208 313 L C 2.265 179.043 176.870 -0.154 0.000 1.085 313 L CA 1.085 55.751 54.840 -0.290 0.000 0.755 313 L CB -0.121 41.699 42.059 -0.398 0.000 0.904 313 L HN 0.316 nan 8.230 nan 0.000 0.435 314 M N -0.759 118.793 119.600 -0.079 0.000 2.296 314 M HA -0.153 4.334 4.480 0.011 0.000 0.265 314 M C 2.000 178.374 176.300 0.124 0.000 1.064 314 M CA 1.360 56.676 55.300 0.027 0.000 1.109 314 M CB -0.842 31.770 32.600 0.020 0.000 1.396 314 M HN 0.276 nan 8.290 nan 0.000 0.430 315 L N -0.369 120.921 121.223 0.112 0.000 2.627 315 L HA -0.075 4.272 4.340 0.011 0.000 0.233 315 L C 2.177 179.104 176.870 0.096 0.000 1.144 315 L CA 0.501 55.410 54.840 0.114 0.000 0.892 315 L CB -0.189 41.940 42.059 0.118 0.000 1.039 315 L HN 0.303 nan 8.230 nan 0.000 0.442 316 K N -1.038 119.452 120.400 0.150 0.000 2.424 316 K HA 0.050 4.376 4.320 0.011 0.000 0.198 316 K C -0.229 176.483 176.600 0.187 0.000 1.190 316 K CA 0.051 56.441 56.287 0.173 0.000 0.935 316 K CB 0.664 33.319 32.500 0.259 0.000 1.087 316 K HN 0.033 nan 8.250 nan 0.000 0.524 317 Y N 1.905 122.247 120.300 0.070 0.000 2.836 317 Y HA 0.285 4.841 4.550 0.011 0.000 0.359 317 Y C -2.034 173.976 175.900 0.182 0.000 1.060 317 Y CA -2.917 55.284 58.100 0.169 0.000 1.161 317 Y CB 1.075 39.694 38.460 0.265 0.000 1.225 317 Y HN 0.094 nan 8.280 nan 0.000 0.621 318 P HA -0.317 nan 4.420 nan 0.000 0.216 318 P C 1.467 178.918 177.300 0.252 0.000 1.150 318 P CA 1.965 65.193 63.100 0.213 0.000 0.843 318 P CB 0.400 32.192 31.700 0.153 0.000 0.787 319 H N 0.897 120.088 119.070 0.201 0.000 2.330 319 H HA -0.161 4.402 4.556 0.011 0.000 0.290 319 H C 1.616 177.100 175.328 0.261 0.000 1.111 319 H CA 2.468 58.638 56.048 0.203 0.000 1.226 319 H CB -1.034 28.852 29.762 0.208 0.000 1.355 319 H HN -0.099 nan 8.280 nan 0.000 0.485 320 V N -0.068 119.931 119.914 0.142 0.000 2.548 320 V HA -0.206 3.921 4.120 0.011 0.000 0.249 320 V C 2.487 178.693 176.094 0.187 0.000 1.055 320 V CA 1.851 64.254 62.300 0.173 0.000 1.065 320 V CB -0.798 31.288 31.823 0.440 0.000 0.681 320 V HN 0.563 nan 8.190 nan 0.000 0.462 321 T N 0.404 115.067 114.554 0.181 0.000 2.597 321 T HA -0.286 4.071 4.350 0.011 0.000 0.267 321 T C 1.843 176.637 174.700 0.157 0.000 1.053 321 T CA 2.233 64.435 62.100 0.171 0.000 1.165 321 T CB -0.273 68.700 68.868 0.175 0.000 0.863 321 T HN 0.535 nan 8.240 nan 0.000 0.427 322 E N 0.259 120.538 120.200 0.132 0.000 2.150 322 E HA 0.036 4.393 4.350 0.011 0.000 0.193 322 E C 2.393 179.053 176.600 0.100 0.000 0.985 322 E CA 0.407 56.873 56.400 0.110 0.000 0.814 322 E CB -0.060 29.698 29.700 0.098 0.000 0.752 322 E HN 0.180 nan 8.360 nan 0.000 0.466 323 R N 0.212 120.758 120.500 0.077 0.000 2.241 323 R HA -0.092 4.254 4.340 0.011 0.000 0.224 323 R C 1.541 178.015 176.300 0.290 0.000 1.101 323 R CA 0.745 56.885 56.100 0.067 0.000 0.995 323 R CB 0.074 30.328 30.300 -0.078 0.000 0.870 323 R HN 0.149 nan 8.270 nan 0.000 0.463 324 V N -0.371 119.707 119.914 0.274 0.000 2.490 324 V HA -0.108 4.019 4.120 0.011 0.000 0.238 324 V C 2.061 178.254 176.094 0.165 0.000 1.056 324 V CA 0.780 63.224 62.300 0.240 0.000 1.075 324 V CB -0.414 31.493 31.823 0.140 0.000 0.746 324 V HN 0.190 nan 8.190 nan 0.000 0.479 325 Q N 0.436 120.321 119.800 0.141 0.000 2.197 325 Q HA -0.306 4.040 4.340 0.011 0.000 0.207 325 Q C 2.230 178.286 176.000 0.093 0.000 0.984 325 Q CA 2.053 57.922 55.803 0.110 0.000 0.869 325 Q CB -0.303 28.498 28.738 0.106 0.000 0.906 325 Q HN 0.546 nan 8.270 nan 0.000 0.426 326 K N 1.162 121.619 120.400 0.095 0.000 2.020 326 K HA -0.277 4.049 4.320 0.011 0.000 0.212 326 K C 1.969 178.613 176.600 0.072 0.000 1.050 326 K CA 1.862 58.192 56.287 0.072 0.000 0.929 326 K CB -0.078 32.456 32.500 0.058 0.000 0.714 326 K HN 0.200 nan 8.250 nan 0.000 0.443 327 E N 0.393 120.651 120.200 0.097 0.000 2.150 327 E HA -0.155 4.202 4.350 0.011 0.000 0.193 327 E C 1.989 178.643 176.600 0.089 0.000 0.985 327 E CA 0.859 57.317 56.400 0.097 0.000 0.814 327 E CB -0.032 29.751 29.700 0.139 0.000 0.752 327 E HN 0.403 nan 8.360 nan 0.000 0.466 328 I N 0.894 121.518 120.570 0.090 0.000 2.286 328 I HA -0.226 3.951 4.170 0.011 0.000 0.248 328 I C 2.372 178.525 176.117 0.059 0.000 1.115 328 I CA 1.204 62.550 61.300 0.076 0.000 1.392 328 I CB -0.171 37.870 38.000 0.069 0.000 1.065 328 I HN 0.146 nan 8.210 nan 0.000 0.418 329 E N 0.710 120.942 120.200 0.053 0.000 2.268 329 E HA -0.191 4.166 4.350 0.011 0.000 0.195 329 E C 2.006 178.629 176.600 0.038 0.000 0.995 329 E CA 1.192 57.615 56.400 0.038 0.000 0.836 329 E CB 0.129 29.849 29.700 0.034 0.000 0.763 329 E HN 0.494 nan 8.360 nan 0.000 0.491 330 Q N -0.931 118.896 119.800 0.046 0.000 2.042 330 Q HA 0.010 4.357 4.340 0.011 0.000 0.194 330 Q C 2.151 178.179 176.000 0.046 0.000 0.978 330 Q CA 1.185 57.014 55.803 0.042 0.000 0.828 330 Q CB -0.007 28.757 28.738 0.042 0.000 0.901 330 Q HN 0.144 nan 8.270 nan 0.000 0.461 331 V N 1.547 121.494 119.914 0.057 0.000 2.227 331 V HA -0.248 3.879 4.120 0.011 0.000 0.238 331 V C 2.269 178.401 176.094 0.063 0.000 1.039 331 V CA 1.751 64.088 62.300 0.061 0.000 0.990 331 V CB -0.617 31.251 31.823 0.076 0.000 0.635 331 V HN 0.341 nan 8.190 nan 0.000 0.453 332 I N 0.376 120.990 120.570 0.074 0.000 2.361 332 I HA 0.051 4.228 4.170 0.011 0.000 0.251 332 I C 1.277 177.431 176.117 0.061 0.000 1.133 332 I CA 0.967 62.309 61.300 0.071 0.000 1.413 332 I CB -1.063 36.980 38.000 0.071 0.000 1.073 332 I HN 0.618 nan 8.210 nan 0.000 0.424 333 G N 1.082 109.914 108.800 0.054 0.000 2.757 333 G HA2 -0.226 3.740 3.960 0.011 0.000 0.686 333 G HA3 -0.226 3.740 3.960 0.011 0.000 0.686 333 G C 0.253 175.182 174.900 0.049 0.000 1.452 333 G CA -0.074 45.056 45.100 0.049 0.000 0.922 333 G HN 0.481 nan 8.290 nan 0.000 0.588 334 S N 0.108 115.821 115.700 0.021 0.000 4.069 334 S HA 0.473 4.950 4.470 0.011 0.000 0.192 334 S C 0.663 175.282 174.600 0.031 0.000 1.441 334 S CA 0.715 58.914 58.200 -0.002 0.000 0.994 334 S CB -0.103 63.065 63.200 -0.053 0.000 1.456 334 S HN 0.999 nan 8.310 nan 0.000 0.458 335 H N 0.235 119.306 119.070 0.002 0.000 2.404 335 H HA 0.170 4.732 4.556 0.011 0.000 0.162 335 H C 0.498 175.829 175.328 0.004 0.000 0.897 335 H CA -0.495 55.555 56.048 0.002 0.000 0.739 335 H CB 0.578 30.345 29.762 0.008 0.000 0.777 335 H HN 0.584 nan 8.280 nan 0.000 0.452 336 R N 2.944 123.513 120.500 0.115 0.000 2.540 336 R HA 0.375 4.721 4.340 0.011 0.000 0.287 336 R C -2.908 173.415 176.300 0.039 0.000 0.980 336 R CA -1.807 54.320 56.100 0.044 0.000 0.966 336 R CB 1.110 31.432 30.300 0.036 0.000 1.106 336 R HN -0.073 nan 8.270 nan 0.000 0.480 337 P HA 0.153 nan 4.420 nan 0.000 0.270 337 P C -2.411 174.902 177.300 0.022 0.000 1.242 337 P CA -1.299 61.812 63.100 0.019 0.000 0.768 337 P CB 0.308 32.017 31.700 0.015 0.000 0.820 338 P HA -0.051 nan 4.420 nan 0.000 0.255 338 P C 0.167 177.500 177.300 0.055 0.000 1.161 338 P CA 0.953 64.069 63.100 0.027 0.000 0.768 338 P CB 0.034 31.706 31.700 -0.048 0.000 0.746 339 A N 3.337 126.216 122.820 0.097 0.000 2.246 339 A HA 0.291 4.618 4.320 0.011 0.000 0.291 339 A C 1.164 178.863 177.584 0.192 0.000 1.103 339 A CA -0.444 51.653 52.037 0.099 0.000 0.844 339 A CB 0.073 19.113 19.000 0.066 0.000 1.136 339 A HN 0.534 nan 8.150 nan 0.000 0.500 340 L N 0.014 121.317 121.223 0.133 0.000 2.072 340 L HA -0.037 4.310 4.340 0.011 0.000 0.205 340 L C 1.663 178.531 176.870 -0.003 0.000 1.079 340 L CA 2.807 57.721 54.840 0.125 0.000 0.752 340 L CB -1.006 41.077 42.059 0.041 0.000 0.906 340 L HN 0.838 nan 8.230 nan 0.000 0.436 341 D N -1.844 118.555 120.400 -0.002 0.000 2.411 341 D HA -0.191 4.456 4.640 0.011 0.000 0.226 341 D C 1.061 177.338 176.300 -0.038 0.000 0.988 341 D CA 0.887 54.865 54.000 -0.037 0.000 0.938 341 D CB -0.476 40.316 40.800 -0.013 0.000 0.883 341 D HN 0.360 nan 8.370 nan 0.000 0.525 342 D N 0.008 120.419 120.400 0.020 0.000 2.347 342 D HA -0.015 4.632 4.640 0.011 0.000 0.213 342 D C 1.772 178.042 176.300 -0.049 0.000 0.985 342 D CA 0.153 54.194 54.000 0.069 0.000 0.879 342 D CB -0.152 40.782 40.800 0.223 0.000 0.919 342 D HN 0.222 nan 8.370 nan 0.000 0.526 343 R N 0.864 121.105 120.500 -0.431 0.000 2.139 343 R HA -0.164 4.182 4.340 0.011 0.000 0.243 343 R C 1.860 177.957 176.300 -0.337 0.000 1.145 343 R CA 1.429 57.016 56.100 -0.855 0.000 0.976 343 R CB -0.025 29.639 30.300 -1.059 0.000 0.866 343 R HN 0.112 nan 8.270 nan 0.000 0.449 344 A N 1.419 124.117 122.820 -0.203 0.000 1.827 344 A HA -0.198 4.129 4.320 0.011 0.000 0.215 344 A C 1.747 179.295 177.584 -0.060 0.000 1.212 344 A CA 1.839 53.808 52.037 -0.113 0.000 0.624 344 A CB -0.578 18.376 19.000 -0.077 0.000 0.853 344 A HN 0.376 nan 8.150 nan 0.000 0.450 345 K N -0.587 119.799 120.400 -0.024 0.000 2.588 345 K HA -0.093 4.234 4.320 0.011 0.000 0.196 345 K C -0.057 176.565 176.600 0.036 0.000 1.044 345 K CA 0.874 57.168 56.287 0.011 0.000 0.934 345 K CB -0.416 32.100 32.500 0.028 0.000 0.773 345 K HN 0.526 nan 8.250 nan 0.000 0.489 346 M N 1.122 120.741 119.600 0.033 0.000 2.634 346 M HA 0.134 4.620 4.480 0.011 0.000 0.211 346 M C -1.957 174.370 176.300 0.046 0.000 1.019 346 M CA -1.570 53.779 55.300 0.081 0.000 0.834 346 M CB 1.199 33.900 32.600 0.168 0.000 1.376 346 M HN -0.176 nan 8.290 nan 0.000 0.465 347 P HA -0.220 nan 4.420 nan 0.000 0.217 347 P C 1.149 178.490 177.300 0.069 0.000 1.150 347 P CA 1.593 64.705 63.100 0.020 0.000 0.832 347 P CB 0.112 31.829 31.700 0.028 0.000 0.787 348 Y N 1.734 122.029 120.300 -0.009 0.000 2.109 348 Y HA -0.149 4.408 4.550 0.011 0.000 0.285 348 Y C 2.479 178.379 175.900 0.001 0.000 1.131 348 Y CA 2.136 60.236 58.100 -0.001 0.000 1.121 348 Y CB -1.362 37.105 38.460 0.011 0.000 0.987 348 Y HN -0.107 nan 8.280 nan 0.000 0.495 349 T N 0.440 114.935 114.554 -0.099 0.000 2.653 349 T HA -0.258 4.099 4.350 0.011 0.000 0.268 349 T C 1.726 176.324 174.700 -0.170 0.000 1.035 349 T CA 1.800 63.785 62.100 -0.192 0.000 1.154 349 T CB -0.588 68.300 68.868 0.032 0.000 0.862 349 T HN 0.495 nan 8.240 nan 0.000 0.441 350 D N 0.844 121.205 120.400 -0.065 0.000 2.218 350 D HA -0.045 4.602 4.640 0.011 0.000 0.204 350 D C 2.178 178.394 176.300 -0.140 0.000 0.976 350 D CA 1.096 55.050 54.000 -0.078 0.000 0.853 350 D CB -0.073 40.645 40.800 -0.138 0.000 0.939 350 D HN 0.426 nan 8.370 nan 0.000 0.481 351 A N 0.213 122.922 122.820 -0.185 0.000 1.898 351 A HA -0.036 4.291 4.320 0.011 0.000 0.214 351 A C 2.599 180.112 177.584 -0.119 0.000 1.183 351 A CA 0.984 52.922 52.037 -0.164 0.000 0.622 351 A CB -0.683 18.312 19.000 -0.007 0.000 0.824 351 A HN 0.162 nan 8.150 nan 0.000 0.444 352 V N 0.757 120.519 119.914 -0.255 0.000 2.231 352 V HA -0.334 3.793 4.120 0.011 0.000 0.248 352 V C 2.431 178.453 176.094 -0.119 0.000 1.054 352 V CA 2.327 64.529 62.300 -0.163 0.000 1.015 352 V CB -0.836 30.762 31.823 -0.374 0.000 0.638 352 V HN 0.591 nan 8.190 nan 0.000 0.444 353 I N -0.563 119.850 120.570 -0.260 0.000 2.315 353 I HA -0.318 3.858 4.170 0.011 0.000 0.251 353 I C 2.392 178.413 176.117 -0.160 0.000 1.125 353 I CA 1.794 62.948 61.300 -0.243 0.000 1.392 353 I CB -0.618 37.245 38.000 -0.227 0.000 1.065 353 I HN 0.403 nan 8.210 nan 0.000 0.424 354 H N -0.233 118.619 119.070 -0.363 0.000 2.457 354 H HA -0.138 4.425 4.556 0.011 0.000 0.294 354 H C 2.104 177.249 175.328 -0.305 0.000 1.064 354 H CA 1.165 56.778 56.048 -0.726 0.000 1.330 354 H CB 0.094 28.891 29.762 -1.608 0.000 1.395 354 H HN 0.251 nan 8.280 nan 0.000 0.541 355 E N 0.042 120.282 120.200 0.067 0.000 2.102 355 E HA 0.018 4.375 4.350 0.011 0.000 0.190 355 E C 2.042 178.706 176.600 0.106 0.000 0.971 355 E CA 0.370 56.882 56.400 0.187 0.000 0.821 355 E CB -0.034 29.873 29.700 0.345 0.000 0.777 355 E HN 0.352 nan 8.360 nan 0.000 0.460 356 I N 0.654 121.256 120.570 0.054 0.000 2.091 356 I HA -0.363 3.814 4.170 0.011 0.000 0.239 356 I C 2.540 178.626 176.117 -0.051 0.000 1.061 356 I CA 1.708 63.016 61.300 0.013 0.000 1.317 356 I CB -0.365 37.643 38.000 0.013 0.000 1.031 356 I HN 0.237 nan 8.210 nan 0.000 0.401 357 Q N 0.898 120.675 119.800 -0.039 0.000 2.096 357 Q HA -0.290 4.057 4.340 0.011 0.000 0.208 357 Q C 2.276 178.184 176.000 -0.152 0.000 0.993 357 Q CA 2.221 57.971 55.803 -0.088 0.000 0.862 357 Q CB -0.179 28.568 28.738 0.014 0.000 0.915 357 Q HN 0.305 nan 8.270 nan 0.000 0.416 358 R N -0.660 119.826 120.500 -0.024 0.000 2.060 358 R HA -0.094 4.253 4.340 0.011 0.000 0.225 358 R C 2.199 178.344 176.300 -0.258 0.000 1.155 358 R CA 1.232 57.251 56.100 -0.135 0.000 0.930 358 R CB -0.662 29.608 30.300 -0.049 0.000 0.829 358 R HN 0.399 nan 8.270 nan 0.000 0.433 359 L N 1.128 122.229 121.223 -0.204 0.000 2.137 359 L HA -0.155 4.192 4.340 0.011 0.000 0.213 359 L C 2.104 178.857 176.870 -0.196 0.000 1.085 359 L CA 2.382 57.142 54.840 -0.133 0.000 0.760 359 L CB -1.433 40.650 42.059 0.040 0.000 0.893 359 L HN 0.583 nan 8.230 nan 0.000 0.434 360 G N -0.791 107.699 108.800 -0.516 0.000 2.394 360 G HA2 -0.259 3.708 3.960 0.011 0.000 0.215 360 G HA3 -0.259 3.708 3.960 0.011 0.000 0.215 360 G C 0.462 175.035 174.900 -0.545 0.000 1.165 360 G CA 0.664 45.063 45.100 -1.169 0.000 0.784 360 G HN 0.574 nan 8.290 nan 0.000 0.535 361 D N -0.489 119.710 120.400 -0.336 0.000 2.802 361 D HA -0.143 4.503 4.640 0.011 0.000 0.229 361 D C 1.270 177.459 176.300 -0.185 0.000 1.203 361 D CA -0.020 53.856 54.000 -0.206 0.000 0.712 361 D CB -0.952 39.821 40.800 -0.045 0.000 0.973 361 D HN 0.092 nan 8.370 nan 0.000 0.407 362 L N 0.470 121.568 121.223 -0.207 0.000 2.551 362 L HA 0.021 4.367 4.340 0.011 0.000 0.230 362 L C 1.184 178.018 176.870 -0.060 0.000 1.163 362 L CA 1.187 55.964 54.840 -0.106 0.000 0.826 362 L CB -0.769 41.247 42.059 -0.071 0.000 0.943 362 L HN 0.529 nan 8.230 nan 0.000 0.452 363 I N -0.368 120.131 120.570 -0.118 0.000 2.583 363 I HA 0.135 4.312 4.170 0.011 0.000 0.276 363 I C -1.463 174.552 176.117 -0.170 0.000 1.089 363 I CA -1.399 59.814 61.300 -0.144 0.000 1.103 363 I CB 1.926 39.849 38.000 -0.129 0.000 1.209 363 I HN -0.165 nan 8.210 nan 0.000 0.484 364 P HA -0.227 nan 4.420 nan 0.000 0.216 364 P C 0.623 177.958 177.300 0.058 0.000 1.151 364 P CA 2.159 65.218 63.100 -0.069 0.000 0.953 364 P CB 0.051 31.700 31.700 -0.086 0.000 0.789 365 F N -3.853 116.161 119.950 0.107 0.000 2.881 365 F HA 0.706 5.240 4.527 0.012 0.000 0.343 365 F C 0.790 176.627 175.800 0.061 0.000 1.233 365 F CA -0.698 57.389 58.000 0.145 0.000 1.262 365 F CB -0.504 38.701 39.000 0.342 0.000 0.980 365 F HN 0.100 nan 8.300 nan 0.000 0.506 366 G N 0.701 109.463 108.800 -0.064 0.000 2.960 366 G HA2 -0.138 3.828 3.960 0.011 0.000 0.267 366 G HA3 -0.138 3.828 3.960 0.011 0.000 0.267 366 G C -0.637 174.222 174.900 -0.068 0.000 1.492 366 G CA -0.469 44.594 45.100 -0.061 0.000 0.953 366 G HN 0.526 nan 8.290 nan 0.000 0.555 367 V N 2.335 122.228 119.914 -0.036 0.000 2.546 367 V HA 0.401 4.528 4.120 0.011 0.000 0.284 367 V C -1.310 174.738 176.094 -0.076 0.000 1.050 367 V CA -0.984 61.293 62.300 -0.038 0.000 0.981 367 V CB 1.408 33.229 31.823 -0.003 0.000 0.990 367 V HN 0.725 nan 8.190 nan 0.000 0.474 368 P HA 0.065 nan 4.420 nan 0.000 0.267 368 P C -0.763 176.474 177.300 -0.106 0.000 1.195 368 P CA 0.645 63.447 63.100 -0.497 0.000 0.773 368 P CB 0.303 31.710 31.700 -0.487 0.000 0.837 369 H N -1.252 117.677 119.070 -0.234 0.000 2.869 369 H HA 0.800 5.362 4.556 0.011 0.000 0.342 369 H C -0.274 175.036 175.328 -0.031 0.000 1.250 369 H CA -0.256 55.727 56.048 -0.108 0.000 1.217 369 H CB 1.622 31.327 29.762 -0.095 0.000 1.917 369 H HN 0.388 nan 8.280 nan 0.000 0.586 370 T N -1.686 112.958 114.554 0.150 0.000 2.885 370 T HA 0.499 4.856 4.350 0.011 0.000 0.322 370 T C -0.906 173.888 174.700 0.157 0.000 1.387 370 T CA -0.865 61.302 62.100 0.111 0.000 1.041 370 T CB 0.313 69.196 68.868 0.026 0.000 1.287 370 T HN 0.578 nan 8.240 nan 0.000 0.491 371 V N 0.439 120.418 119.914 0.109 0.000 2.644 371 V HA 0.674 4.801 4.120 0.011 0.000 0.295 371 V C 1.275 177.326 176.094 -0.072 0.000 1.053 371 V CA 0.109 62.397 62.300 -0.020 0.000 0.987 371 V CB 0.780 32.579 31.823 -0.040 0.000 1.006 371 V HN 1.227 nan 8.190 nan 0.000 0.472 372 T N -0.350 114.118 114.554 -0.144 0.000 3.081 372 T HA 0.280 4.636 4.350 0.011 0.000 0.250 372 T C 0.375 175.030 174.700 -0.075 0.000 1.100 372 T CA 0.456 62.506 62.100 -0.083 0.000 1.038 372 T CB -0.416 68.411 68.868 -0.068 0.000 0.962 372 T HN 0.978 nan 8.240 nan 0.000 0.516 373 K N -0.379 119.957 120.400 -0.107 0.000 2.615 373 K HA 0.371 4.698 4.320 0.011 0.000 0.291 373 K C -1.720 174.841 176.600 -0.064 0.000 1.017 373 K CA -0.912 55.333 56.287 -0.070 0.000 0.882 373 K CB 0.438 32.897 32.500 -0.067 0.000 1.522 373 K HN -0.329 nan 8.250 nan 0.000 0.412 374 D N 1.630 122.014 120.400 -0.027 0.000 2.488 374 D HA 0.009 4.656 4.640 0.011 0.000 0.260 374 D C -0.412 175.893 176.300 0.009 0.000 1.273 374 D CA 0.551 54.550 54.000 -0.002 0.000 0.912 374 D CB -0.755 40.052 40.800 0.013 0.000 0.982 374 D HN 0.403 nan 8.370 nan 0.000 0.492 375 T N 1.167 115.705 114.554 -0.027 0.000 2.923 375 T HA -0.082 4.275 4.350 0.011 0.000 0.309 375 T C 0.677 175.437 174.700 0.100 0.000 1.059 375 T CA 0.366 62.466 62.100 0.000 0.000 1.133 375 T CB 0.639 69.444 68.868 -0.105 0.000 1.053 375 T HN 0.180 nan 8.240 nan 0.000 0.530 376 Q N 0.946 120.823 119.800 0.129 0.000 2.266 376 Q HA 0.601 4.948 4.340 0.011 0.000 0.261 376 Q C -0.563 175.605 176.000 0.280 0.000 0.985 376 Q CA -0.674 55.238 55.803 0.181 0.000 0.873 376 Q CB 1.713 30.516 28.738 0.108 0.000 1.306 376 Q HN 0.603 nan 8.270 nan 0.000 0.447 377 F N 0.348 120.377 119.950 0.132 0.000 3.036 377 F HA 0.379 4.911 4.527 0.008 0.000 0.274 377 F C 0.073 175.932 175.800 0.098 0.000 1.474 377 F CA -0.891 57.190 58.000 0.135 0.000 0.987 377 F CB 0.826 39.926 39.000 0.165 0.000 1.877 377 F HN 0.297 nan 8.300 nan 0.000 0.421 378 R N 1.094 121.679 120.500 0.142 0.000 3.097 378 R HA 0.248 4.595 4.340 0.011 0.000 0.212 378 R C 0.484 176.757 176.300 -0.045 0.000 1.651 378 R CA 0.789 56.907 56.100 0.030 0.000 1.134 378 R CB -1.180 29.212 30.300 0.153 0.000 1.241 378 R HN 0.886 nan 8.270 nan 0.000 0.640 379 G N 0.703 109.434 108.800 -0.116 0.000 2.166 379 G HA2 -0.322 3.644 3.960 0.011 0.000 0.260 379 G HA3 -0.322 3.644 3.960 0.011 0.000 0.260 379 G C -0.450 174.222 174.900 -0.380 0.000 0.986 379 G CA 0.237 45.176 45.100 -0.268 0.000 0.683 379 G HN 0.476 nan 8.290 nan 0.000 0.527 380 Y N -1.722 118.648 120.300 0.117 0.000 2.570 380 Y HA 0.674 5.229 4.550 0.009 0.000 0.345 380 Y C 0.274 176.241 175.900 0.110 0.000 1.014 380 Y CA -1.300 56.866 58.100 0.110 0.000 1.063 380 Y CB 2.198 40.731 38.460 0.123 0.000 1.272 380 Y HN 0.106 nan 8.280 nan 0.000 0.477 381 V N 3.641 123.719 119.914 0.274 0.000 2.495 381 V HA 0.455 4.582 4.120 0.011 0.000 0.298 381 V C -0.519 175.652 176.094 0.128 0.000 1.031 381 V CA -0.823 61.577 62.300 0.167 0.000 0.871 381 V CB 1.707 33.599 31.823 0.115 0.000 0.988 381 V HN 0.542 nan 8.190 nan 0.000 0.432 382 I N 6.863 127.495 120.570 0.103 0.000 2.464 382 I HA 0.321 4.498 4.170 0.011 0.000 0.277 382 I C -2.226 173.914 176.117 0.038 0.000 1.040 382 I CA -1.935 59.400 61.300 0.059 0.000 1.153 382 I CB 1.974 40.019 38.000 0.074 0.000 1.274 382 I HN 0.422 nan 8.210 nan 0.000 0.469 383 P HA -0.136 nan 4.420 nan 0.000 0.264 383 P C -0.246 177.057 177.300 0.006 0.000 1.173 383 P CA 0.061 63.171 63.100 0.016 0.000 0.761 383 P CB 0.748 32.456 31.700 0.014 0.000 0.794 384 K N 3.514 123.914 120.400 -0.001 0.000 2.530 384 K HA -0.129 4.198 4.320 0.011 0.000 0.280 384 K C 0.352 176.951 176.600 -0.003 0.000 1.004 384 K CA 0.362 56.643 56.287 -0.010 0.000 1.071 384 K CB -0.434 32.060 32.500 -0.010 0.000 0.876 384 K HN 0.478 nan 8.250 nan 0.000 0.487 385 N N 2.210 120.909 118.700 -0.003 0.000 2.791 385 N HA -0.127 4.620 4.740 0.011 0.000 0.250 385 N C -1.558 173.957 175.510 0.009 0.000 1.082 385 N CA 1.030 54.083 53.050 0.005 0.000 0.680 385 N CB -0.986 37.503 38.487 0.005 0.000 0.918 385 N HN 0.601 nan 8.380 nan 0.000 0.555 386 T N 0.786 115.351 114.554 0.019 0.000 2.841 386 T HA 0.248 4.605 4.350 0.011 0.000 0.285 386 T C 0.114 174.837 174.700 0.039 0.000 0.991 386 T CA -0.577 61.528 62.100 0.009 0.000 0.966 386 T CB 1.945 70.807 68.868 -0.010 0.000 0.962 386 T HN 0.034 nan 8.240 nan 0.000 0.438 387 E N 1.728 121.951 120.200 0.039 0.000 2.384 387 E HA 0.340 4.697 4.350 0.011 0.000 0.266 387 E C -0.693 175.971 176.600 0.107 0.000 1.012 387 E CA -0.225 56.241 56.400 0.110 0.000 0.901 387 E CB 0.788 30.611 29.700 0.204 0.000 0.967 387 E HN 0.232 nan 8.360 nan 0.000 0.435 388 V N 4.465 124.455 119.914 0.126 0.000 2.482 388 V HA 0.226 4.353 4.120 0.011 0.000 0.295 388 V C -0.938 175.179 176.094 0.040 0.000 1.026 388 V CA -0.794 61.510 62.300 0.007 0.000 0.856 388 V CB 0.752 32.482 31.823 -0.154 0.000 1.001 388 V HN 0.499 nan 8.190 nan 0.000 0.424 389 F N 5.849 125.611 119.950 -0.313 0.000 2.350 389 F HA 0.451 4.984 4.527 0.010 0.000 0.365 389 F C -1.948 173.681 175.800 -0.285 0.000 1.122 389 F CA -2.889 54.967 58.000 -0.240 0.000 1.139 389 F CB 1.433 40.233 39.000 -0.335 0.000 1.220 389 F HN 0.336 nan 8.300 nan 0.000 0.499 390 P HA 0.002 nan 4.420 nan 0.000 0.249 390 P C 0.094 177.371 177.300 -0.039 0.000 1.686 390 P CA 0.095 63.080 63.100 -0.191 0.000 0.873 390 P CB -0.251 31.257 31.700 -0.320 0.000 1.828 391 V N 1.325 121.264 119.914 0.041 0.000 3.244 391 V HA -0.216 3.911 4.120 0.011 0.000 0.234 391 V C 1.902 178.066 176.094 0.116 0.000 0.952 391 V CA 0.924 63.322 62.300 0.163 0.000 1.108 391 V CB -1.566 30.334 31.823 0.128 0.000 0.791 391 V HN 0.425 nan 8.190 nan 0.000 0.490 392 L N 2.018 123.295 121.223 0.090 0.000 2.265 392 L HA -0.138 4.208 4.340 0.011 0.000 0.215 392 L C 2.476 179.389 176.870 0.072 0.000 1.117 392 L CA 1.542 56.403 54.840 0.036 0.000 0.782 392 L CB -0.496 41.545 42.059 -0.030 0.000 0.914 392 L HN 0.694 nan 8.230 nan 0.000 0.441 393 S N 0.204 115.981 115.700 0.128 0.000 2.353 393 S HA -0.216 4.260 4.470 0.011 0.000 0.222 393 S C 2.319 177.082 174.600 0.271 0.000 1.035 393 S CA 1.894 60.208 58.200 0.189 0.000 1.025 393 S CB -0.208 63.102 63.200 0.184 0.000 0.902 393 S HN 0.634 nan 8.310 nan 0.000 0.440 394 S N 2.214 118.047 115.700 0.221 0.000 2.359 394 S HA -0.072 4.405 4.470 0.011 0.000 0.224 394 S C 2.170 176.917 174.600 0.244 0.000 1.035 394 S CA 1.318 59.655 58.200 0.230 0.000 1.018 394 S CB -1.271 62.041 63.200 0.187 0.000 0.876 394 S HN 0.741 nan 8.310 nan 0.000 0.448 395 A N 1.603 124.535 122.820 0.186 0.000 2.032 395 A HA 0.058 4.385 4.320 0.011 0.000 0.221 395 A C 2.277 180.043 177.584 0.303 0.000 1.165 395 A CA 1.496 53.646 52.037 0.188 0.000 0.645 395 A CB -0.791 18.266 19.000 0.095 0.000 0.807 395 A HN 0.566 nan 8.150 nan 0.000 0.453 396 L N -2.496 118.843 121.223 0.194 0.000 2.209 396 L HA -0.018 4.328 4.340 0.011 0.000 0.207 396 L C 1.875 178.627 176.870 -0.195 0.000 1.094 396 L CA 0.926 55.759 54.840 -0.011 0.000 0.790 396 L CB -0.224 41.739 42.059 -0.160 0.000 0.932 396 L HN 0.459 nan 8.230 nan 0.000 0.447 397 H N -1.995 117.149 119.070 0.123 0.000 2.586 397 H HA 0.078 4.640 4.556 0.011 0.000 0.273 397 H C -0.069 175.433 175.328 0.290 0.000 0.997 397 H CA -0.601 55.534 56.048 0.146 0.000 1.177 397 H CB 0.054 29.878 29.762 0.104 0.000 1.471 397 H HN 0.107 nan 8.280 nan 0.000 0.538 398 D N 2.300 122.987 120.400 0.477 0.000 2.487 398 D HA -0.039 4.608 4.640 0.011 0.000 0.243 398 D C -1.377 175.180 176.300 0.428 0.000 1.154 398 D CA -1.501 52.745 54.000 0.410 0.000 0.876 398 D CB 1.208 42.239 40.800 0.385 0.000 1.161 398 D HN 0.139 nan 8.370 nan 0.000 0.478 399 P HA -0.021 nan 4.420 nan 0.000 0.241 399 P C 0.671 178.001 177.300 0.050 0.000 1.191 399 P CA 0.350 63.562 63.100 0.187 0.000 0.771 399 P CB 0.291 32.073 31.700 0.137 0.000 0.929 400 R N -1.218 119.297 120.500 0.025 0.000 2.237 400 R HA -0.048 4.299 4.340 0.011 0.000 0.219 400 R C 0.909 176.786 176.300 -0.704 0.000 1.080 400 R CA 1.286 57.219 56.100 -0.278 0.000 0.995 400 R CB -0.381 29.784 30.300 -0.224 0.000 0.875 400 R HN 0.350 nan 8.270 nan 0.000 0.462 401 Y N -2.947 117.231 120.300 -0.204 0.000 2.515 401 Y HA 0.252 4.809 4.550 0.011 0.000 0.267 401 Y C -0.325 175.223 175.900 -0.587 0.000 1.058 401 Y CA -0.704 57.130 58.100 -0.445 0.000 1.231 401 Y CB 0.845 38.917 38.460 -0.648 0.000 1.350 401 Y HN -0.185 nan 8.280 nan 0.000 0.554 402 F N 3.190 123.226 119.950 0.143 0.000 2.434 402 F HA 0.326 4.859 4.527 0.011 0.000 0.367 402 F C 0.283 176.097 175.800 0.024 0.000 1.093 402 F CA -1.900 56.171 58.000 0.119 0.000 1.085 402 F CB 0.541 39.708 39.000 0.278 0.000 1.322 402 F HN -0.059 nan 8.300 nan 0.000 0.452 403 E N -0.292 119.892 120.200 -0.025 0.000 2.409 403 E HA 0.036 4.392 4.350 0.011 0.000 0.257 403 E C 0.672 177.310 176.600 0.063 0.000 1.150 403 E CA 0.069 56.452 56.400 -0.029 0.000 0.942 403 E CB 0.489 30.114 29.700 -0.126 0.000 0.979 403 E HN 0.550 nan 8.360 nan 0.000 0.447 404 T N 1.359 115.978 114.554 0.109 0.000 3.622 404 T HA -0.113 4.243 4.350 0.011 0.000 0.380 404 T C -1.254 173.640 174.700 0.323 0.000 0.764 404 T CA 0.699 62.909 62.100 0.183 0.000 1.908 404 T CB -0.725 68.237 68.868 0.157 0.000 1.771 404 T HN 0.544 nan 8.240 nan 0.000 0.706 405 P HA -0.080 nan 4.420 nan 0.000 0.214 405 P C 1.058 178.489 177.300 0.217 0.000 1.162 405 P CA 1.479 64.761 63.100 0.303 0.000 0.879 405 P CB -0.166 31.725 31.700 0.319 0.000 0.786 406 N N -0.490 118.362 118.700 0.253 0.000 2.617 406 N HA 0.013 4.759 4.740 0.011 0.000 0.198 406 N C -0.224 175.414 175.510 0.213 0.000 1.317 406 N CA 0.749 53.951 53.050 0.253 0.000 0.892 406 N CB -0.486 38.119 38.487 0.196 0.000 1.041 406 N HN 0.210 nan 8.380 nan 0.000 0.450 407 T N -0.545 114.132 114.554 0.203 0.000 2.916 407 T HA 0.218 4.575 4.350 0.011 0.000 0.305 407 T C -1.039 173.779 174.700 0.195 0.000 1.119 407 T CA -0.783 61.452 62.100 0.224 0.000 1.008 407 T CB 1.316 70.321 68.868 0.228 0.000 1.129 407 T HN -0.014 nan 8.240 nan 0.000 0.480 408 F N 4.053 124.023 119.950 0.032 0.000 2.502 408 F HA 0.505 5.039 4.527 0.011 0.000 0.371 408 F C 0.322 176.150 175.800 0.046 0.000 1.083 408 F CA -0.595 57.350 58.000 -0.092 0.000 1.174 408 F CB 0.026 38.780 39.000 -0.410 0.000 1.096 408 F HN 0.430 nan 8.300 nan 0.000 0.545 409 N N 8.208 126.643 118.700 -0.442 0.000 2.747 409 N HA 0.212 4.959 4.740 0.011 0.000 0.262 409 N C -2.538 172.901 175.510 -0.118 0.000 1.261 409 N CA -1.266 51.622 53.050 -0.271 0.000 0.809 409 N CB 1.908 40.483 38.487 0.147 0.000 1.450 409 N HN 0.179 nan 8.380 nan 0.000 0.560 410 P HA -0.059 nan 4.420 nan 0.000 0.223 410 P C 1.265 178.675 177.300 0.182 0.000 1.140 410 P CA 1.011 64.138 63.100 0.044 0.000 0.783 410 P CB 0.148 31.919 31.700 0.117 0.000 0.759 411 G N -0.318 108.578 108.800 0.161 0.000 2.442 411 G HA2 -0.282 3.685 3.960 0.011 0.000 0.219 411 G HA3 -0.282 3.685 3.960 0.011 0.000 0.219 411 G C 1.001 175.929 174.900 0.048 0.000 1.141 411 G CA 0.725 45.883 45.100 0.096 0.000 0.763 411 G HN 0.317 nan 8.290 nan 0.000 0.554 412 H N -0.527 118.451 119.070 -0.153 0.000 2.520 412 H HA -0.047 4.515 4.556 0.011 0.000 0.295 412 H C 0.599 175.497 175.328 -0.717 0.000 1.096 412 H CA 0.870 56.679 56.048 -0.398 0.000 1.249 412 H CB -0.298 29.171 29.762 -0.489 0.000 1.365 412 H HN 0.501 nan 8.280 nan 0.000 0.556 413 F N -0.436 119.586 119.950 0.120 0.000 2.810 413 F HA 0.340 4.873 4.527 0.011 0.000 0.353 413 F C -0.411 175.358 175.800 -0.052 0.000 1.227 413 F CA -0.318 57.666 58.000 -0.027 0.000 1.210 413 F CB 0.670 39.558 39.000 -0.186 0.000 1.039 413 F HN -0.130 nan 8.300 nan 0.000 0.509 414 L N 1.453 122.726 121.223 0.083 0.000 2.376 414 L HA 0.306 4.652 4.340 0.011 0.000 0.275 414 L C 0.834 177.715 176.870 0.018 0.000 0.987 414 L CA -0.655 54.218 54.840 0.055 0.000 0.828 414 L CB 1.721 43.820 42.059 0.067 0.000 1.249 414 L HN 0.092 nan 8.230 nan 0.000 0.409 415 D N 2.827 123.236 120.400 0.014 0.000 2.088 415 D HA -0.184 4.462 4.640 0.011 0.000 0.191 415 D C 0.948 177.245 176.300 -0.004 0.000 0.992 415 D CA 1.843 55.844 54.000 0.002 0.000 0.831 415 D CB 0.582 41.383 40.800 0.002 0.000 0.973 415 D HN 0.595 nan 8.370 nan 0.000 0.447 416 A N -0.723 122.096 122.820 -0.001 0.000 3.416 416 A HA -0.097 4.229 4.320 0.011 0.000 0.198 416 A C 1.677 179.260 177.584 -0.003 0.000 1.377 416 A CA 0.493 52.527 52.037 -0.005 0.000 1.281 416 A CB -0.762 18.233 19.000 -0.009 0.000 0.987 416 A HN 0.156 nan 8.150 nan 0.000 0.424 417 N N 0.704 119.403 118.700 -0.002 0.000 2.058 417 N HA 0.106 4.852 4.740 0.011 0.000 0.191 417 N C 1.404 176.914 175.510 -0.001 0.000 1.037 417 N CA 2.415 55.464 53.050 -0.002 0.000 0.848 417 N CB 0.012 38.498 38.487 -0.001 0.000 1.021 417 N HN 1.212 nan 8.380 nan 0.000 0.422 418 G N -1.306 107.497 108.800 0.005 0.000 4.511 418 G HA2 0.253 4.219 3.960 0.011 0.000 0.220 418 G HA3 0.253 4.219 3.960 0.011 0.000 0.220 418 G C 0.032 174.946 174.900 0.022 0.000 0.733 418 G CA 0.290 45.397 45.100 0.012 0.000 0.897 418 G HN 0.601 nan 8.290 nan 0.000 0.691 419 A N 0.042 122.870 122.820 0.013 0.000 2.388 419 A HA 0.890 5.217 4.320 0.011 0.000 0.280 419 A C 0.463 178.049 177.584 0.003 0.000 1.377 419 A CA -0.207 51.833 52.037 0.005 0.000 0.863 419 A CB 0.298 19.295 19.000 -0.005 0.000 1.416 419 A HN 0.347 nan 8.150 nan 0.000 0.517 420 L N -0.612 120.598 121.223 -0.023 0.000 2.682 420 L HA 0.518 4.864 4.340 0.011 0.000 0.209 420 L C 0.728 177.599 176.870 0.002 0.000 1.195 420 L CA 0.563 55.381 54.840 -0.036 0.000 0.869 420 L CB 0.005 41.991 42.059 -0.122 0.000 1.599 420 L HN 0.745 nan 8.230 nan 0.000 0.518 421 K N 0.404 120.822 120.400 0.029 0.000 2.599 421 K HA 0.130 4.457 4.320 0.011 0.000 0.300 421 K C -0.728 175.948 176.600 0.126 0.000 1.437 421 K CA -0.514 55.806 56.287 0.055 0.000 0.989 421 K CB 0.397 32.919 32.500 0.036 0.000 1.423 421 K HN 0.525 nan 8.250 nan 0.000 0.507 422 R N 2.217 122.788 120.500 0.118 0.000 2.598 422 R HA -0.090 4.256 4.340 0.011 0.000 0.266 422 R C -0.723 175.711 176.300 0.224 0.000 0.977 422 R CA 0.862 57.080 56.100 0.197 0.000 1.097 422 R CB 0.383 30.765 30.300 0.138 0.000 0.911 422 R HN 0.567 nan 8.270 nan 0.000 0.419 423 N N 1.460 120.370 118.700 0.350 0.000 2.238 423 N HA 0.054 4.801 4.740 0.011 0.000 0.302 423 N C -0.297 175.335 175.510 0.204 0.000 1.072 423 N CA -0.462 52.725 53.050 0.228 0.000 0.792 423 N CB 1.895 40.517 38.487 0.225 0.000 1.425 423 N HN 0.600 nan 8.380 nan 0.000 0.478 424 E N 1.648 121.839 120.200 -0.015 0.000 2.285 424 E HA 0.022 4.379 4.350 0.011 0.000 0.194 424 E C 1.254 177.735 176.600 -0.199 0.000 0.997 424 E CA 0.539 56.852 56.400 -0.146 0.000 0.845 424 E CB 0.038 29.528 29.700 -0.350 0.000 0.782 424 E HN 0.815 nan 8.360 nan 0.000 0.491 425 G N 0.374 109.058 108.800 -0.192 0.000 2.426 425 G HA2 -0.160 3.807 3.960 0.011 0.000 0.214 425 G HA3 -0.160 3.807 3.960 0.011 0.000 0.214 425 G C 0.475 175.700 174.900 0.542 0.000 1.156 425 G CA -0.441 44.726 45.100 0.112 0.000 0.802 425 G HN 0.181 nan 8.290 nan 0.000 0.534 426 F N 2.756 123.098 119.950 0.654 0.000 2.539 426 F HA 0.327 4.861 4.527 0.011 0.000 0.393 426 F C 0.625 176.557 175.800 0.221 0.000 1.032 426 F CA -0.090 58.197 58.000 0.478 0.000 1.120 426 F CB 0.047 39.444 39.000 0.661 0.000 1.014 426 F HN 0.167 nan 8.300 nan 0.000 0.546 427 M N 7.312 126.691 119.600 -0.368 0.000 4.463 427 M HA 0.223 4.710 4.480 0.011 0.000 0.523 427 M C -2.799 173.260 176.300 -0.402 0.000 2.065 427 M CA -0.968 54.140 55.300 -0.321 0.000 0.509 427 M CB 0.893 33.446 32.600 -0.078 0.000 2.446 427 M HN 0.159 nan 8.290 nan 0.000 0.576 428 P HA 0.137 nan 4.420 nan 0.000 0.249 428 P C 0.049 176.891 177.300 -0.764 0.000 1.229 428 P CA 0.645 63.295 63.100 -0.750 0.000 0.788 428 P CB -0.024 31.079 31.700 -0.995 0.000 1.072 429 F N -0.887 118.931 119.950 -0.220 0.000 2.654 429 F HA 0.316 4.849 4.527 0.011 0.000 0.303 429 F C 1.377 177.123 175.800 -0.090 0.000 1.099 429 F CA -0.173 57.743 58.000 -0.139 0.000 1.270 429 F CB -0.205 38.719 39.000 -0.126 0.000 1.024 429 F HN -0.140 nan 8.300 nan 0.000 0.548 430 S N 0.124 115.832 115.700 0.013 0.000 3.514 430 S HA -0.145 4.331 4.470 0.011 0.000 0.634 430 S C -0.759 173.868 174.600 0.045 0.000 2.489 430 S CA 0.392 58.599 58.200 0.012 0.000 2.771 430 S CB -0.815 62.410 63.200 0.042 0.000 0.328 430 S HN 0.232 nan 8.310 nan 0.000 1.714 431 L N 0.090 121.339 121.223 0.044 0.000 2.600 431 L HA 0.711 5.058 4.340 0.011 0.000 0.257 431 L C 0.652 177.573 176.870 0.085 0.000 1.048 431 L CA -0.297 54.578 54.840 0.057 0.000 0.869 431 L CB 1.381 43.459 42.059 0.032 0.000 1.482 431 L HN 1.723 nan 8.230 nan 0.000 0.408 432 G N 0.387 109.244 108.800 0.095 0.000 2.632 432 G HA2 -0.240 3.726 3.960 0.011 0.000 0.224 432 G HA3 -0.240 3.726 3.960 0.011 0.000 0.224 432 G C 0.090 175.088 174.900 0.163 0.000 1.341 432 G CA 0.184 45.361 45.100 0.129 0.000 0.880 432 G HN 0.702 nan 8.290 nan 0.000 0.566 433 K N 0.204 120.730 120.400 0.210 0.000 2.585 433 K HA -0.002 4.324 4.320 0.011 0.000 0.194 433 K C 1.738 178.557 176.600 0.365 0.000 1.037 433 K CA 0.777 57.243 56.287 0.298 0.000 0.964 433 K CB -0.066 32.655 32.500 0.368 0.000 0.787 433 K HN 0.245 nan 8.250 nan 0.000 0.488 434 R N 0.100 120.737 120.500 0.229 0.000 2.549 434 R HA 0.226 4.572 4.340 0.011 0.000 0.344 434 R C 0.467 176.848 176.300 0.136 0.000 0.979 434 R CA -0.285 55.907 56.100 0.153 0.000 1.140 434 R CB 0.071 30.382 30.300 0.019 0.000 1.377 434 R HN 0.191 nan 8.270 nan 0.000 0.541 435 I N 0.732 121.386 120.570 0.139 0.000 3.332 435 I HA -0.147 4.030 4.170 0.011 0.000 0.280 435 I C 0.497 176.670 176.117 0.093 0.000 1.285 435 I CA 0.265 61.630 61.300 0.108 0.000 1.347 435 I CB 0.736 38.785 38.000 0.081 0.000 1.353 435 I HN 0.130 nan 8.210 nan 0.000 0.611 436 C N 7.253 126.612 119.300 0.098 0.000 2.601 436 C HA 0.004 4.471 4.460 0.011 0.000 0.405 436 C C 1.482 176.470 174.990 -0.004 0.000 1.441 436 C CA -0.280 58.784 59.018 0.076 0.000 1.555 436 C CB -1.047 26.816 27.740 0.204 0.000 2.450 436 C HN 0.794 nan 8.230 nan 0.000 0.614 437 L N 6.663 127.895 121.223 0.015 0.000 1.941 437 L HA 0.083 4.430 4.340 0.011 0.000 0.224 437 L C 2.059 178.894 176.870 -0.058 0.000 1.081 437 L CA 2.621 57.460 54.840 -0.000 0.000 0.784 437 L CB -1.192 40.879 42.059 0.020 0.000 0.894 437 L HN 0.806 nan 8.230 nan 0.000 0.436 438 G N -0.642 108.118 108.800 -0.066 0.000 3.455 438 G HA2 0.015 3.982 3.960 0.011 0.000 0.250 438 G HA3 0.015 3.982 3.960 0.011 0.000 0.250 438 G C 1.004 175.811 174.900 -0.156 0.000 1.071 438 G CA 0.236 45.277 45.100 -0.097 0.000 1.812 438 G HN 0.610 nan 8.290 nan 0.000 0.643 439 E N 0.443 120.489 120.200 -0.257 0.000 2.072 439 E HA -0.086 4.271 4.350 0.011 0.000 0.191 439 E C 2.473 178.783 176.600 -0.483 0.000 0.985 439 E CA 1.079 57.127 56.400 -0.586 0.000 0.801 439 E CB -0.179 29.110 29.700 -0.684 0.000 0.750 439 E HN 0.394 nan 8.360 nan 0.000 0.452 440 G N 1.851 110.480 108.800 -0.284 0.000 2.433 440 G HA2 -0.244 3.723 3.960 0.011 0.000 0.216 440 G HA3 -0.244 3.723 3.960 0.011 0.000 0.216 440 G C 1.634 176.452 174.900 -0.135 0.000 1.186 440 G CA 1.191 46.174 45.100 -0.196 0.000 0.779 440 G HN 0.257 nan 8.290 nan 0.000 0.543 441 I N 1.794 122.299 120.570 -0.109 0.000 2.065 441 I HA -0.330 3.846 4.170 0.011 0.000 0.236 441 I C 3.327 179.426 176.117 -0.030 0.000 1.028 441 I CA 1.552 62.816 61.300 -0.061 0.000 1.299 441 I CB -0.847 37.125 38.000 -0.047 0.000 1.015 441 I HN 0.264 nan 8.210 nan 0.000 0.396 442 A N 1.085 123.896 122.820 -0.016 0.000 1.882 442 A HA -0.312 4.015 4.320 0.011 0.000 0.220 442 A C 2.371 179.995 177.584 0.066 0.000 1.253 442 A CA 2.532 54.601 52.037 0.054 0.000 0.664 442 A CB -0.849 18.222 19.000 0.118 0.000 0.838 442 A HN 0.382 nan 8.150 nan 0.000 0.460 443 R N -0.944 119.568 120.500 0.020 0.000 2.140 443 R HA -0.155 4.192 4.340 0.011 0.000 0.250 443 R C 2.174 178.512 176.300 0.063 0.000 1.150 443 R CA 2.091 58.211 56.100 0.034 0.000 0.966 443 R CB -1.793 28.477 30.300 -0.051 0.000 0.869 443 R HN 0.669 nan 8.270 nan 0.000 0.445 444 T N 0.945 115.513 114.554 0.025 0.000 2.896 444 T HA -0.036 4.320 4.350 0.011 0.000 0.263 444 T C 1.717 176.423 174.700 0.009 0.000 1.050 444 T CA 0.950 63.075 62.100 0.042 0.000 1.140 444 T CB 0.039 68.900 68.868 -0.011 0.000 0.877 444 T HN 0.389 nan 8.240 nan 0.000 0.457 445 E N 1.143 121.331 120.200 -0.020 0.000 2.007 445 E HA -0.064 4.292 4.350 0.011 0.000 0.194 445 E C 2.264 178.897 176.600 0.055 0.000 0.999 445 E CA 0.932 57.276 56.400 -0.094 0.000 0.811 445 E CB -0.374 29.410 29.700 0.140 0.000 0.762 445 E HN 0.337 nan 8.360 nan 0.000 0.450 446 L N 0.247 121.573 121.223 0.172 0.000 2.010 446 L HA -0.259 4.087 4.340 0.011 0.000 0.219 446 L C 2.593 179.598 176.870 0.225 0.000 1.077 446 L CA 1.587 56.564 54.840 0.228 0.000 0.773 446 L CB -0.579 41.588 42.059 0.180 0.000 0.892 446 L HN 0.186 nan 8.230 nan 0.000 0.436 447 F N 0.020 119.995 119.950 0.040 0.000 2.293 447 F HA -0.158 4.376 4.527 0.011 0.000 0.300 447 F C 2.072 177.898 175.800 0.044 0.000 1.086 447 F CA 1.281 59.287 58.000 0.011 0.000 1.375 447 F CB -0.000 38.980 39.000 -0.033 0.000 1.045 447 F HN -0.096 nan 8.300 nan 0.000 0.516 448 L N -1.570 119.546 121.223 -0.179 0.000 2.121 448 L HA -0.100 4.247 4.340 0.011 0.000 0.200 448 L C 2.376 179.153 176.870 -0.155 0.000 1.077 448 L CA 0.715 55.382 54.840 -0.289 0.000 0.766 448 L CB -1.037 40.849 42.059 -0.289 0.000 0.931 448 L HN -0.021 nan 8.230 nan 0.000 0.452 449 F N -0.237 119.696 119.950 -0.028 0.000 2.192 449 F HA -0.270 4.264 4.527 0.011 0.000 0.301 449 F C 2.340 178.132 175.800 -0.013 0.000 1.079 449 F CA 1.344 59.312 58.000 -0.053 0.000 1.303 449 F CB -0.838 38.092 39.000 -0.116 0.000 1.024 449 F HN -0.045 nan 8.300 nan 0.000 0.494 450 F N 0.949 120.941 119.950 0.070 0.000 2.098 450 F HA -0.168 4.366 4.527 0.011 0.000 0.294 450 F C 2.836 178.617 175.800 -0.032 0.000 1.107 450 F CA 1.991 60.012 58.000 0.036 0.000 1.234 450 F CB -0.994 37.959 39.000 -0.078 0.000 1.002 450 F HN 0.013 nan 8.300 nan 0.000 0.472 451 T N -3.416 111.170 114.554 0.054 0.000 2.833 451 T HA -0.152 4.205 4.350 0.011 0.000 0.269 451 T C 1.839 176.540 174.700 0.002 0.000 1.054 451 T CA 1.822 63.882 62.100 -0.067 0.000 1.135 451 T CB -1.074 67.543 68.868 -0.417 0.000 0.869 451 T HN 0.225 nan 8.240 nan 0.000 0.466 452 T N 2.003 116.560 114.554 0.005 0.000 2.857 452 T HA 0.196 4.553 4.350 0.011 0.000 0.266 452 T C 1.945 176.702 174.700 0.095 0.000 1.048 452 T CA 0.946 63.068 62.100 0.037 0.000 1.139 452 T CB -0.355 68.543 68.868 0.050 0.000 0.874 452 T HN 0.376 nan 8.240 nan 0.000 0.455 453 I N 0.908 121.572 120.570 0.157 0.000 2.113 453 I HA -0.108 4.069 4.170 0.011 0.000 0.238 453 I C 2.184 178.480 176.117 0.300 0.000 1.070 453 I CA 1.339 62.783 61.300 0.240 0.000 1.332 453 I CB -0.387 37.676 38.000 0.106 0.000 1.044 453 I HN 0.162 nan 8.210 nan 0.000 0.402 454 L N 0.343 121.733 121.223 0.278 0.000 2.450 454 L HA -0.204 4.143 4.340 0.011 0.000 0.224 454 L C 2.520 179.466 176.870 0.126 0.000 1.149 454 L CA 0.883 55.870 54.840 0.245 0.000 0.816 454 L CB -0.445 41.761 42.059 0.245 0.000 0.932 454 L HN 0.429 nan 8.230 nan 0.000 0.449 455 Q N -0.144 119.692 119.800 0.060 0.000 2.212 455 Q HA -0.086 4.261 4.340 0.011 0.000 0.199 455 Q C 1.448 177.380 176.000 -0.113 0.000 0.950 455 Q CA 0.840 56.639 55.803 -0.008 0.000 0.863 455 Q CB 0.375 29.106 28.738 -0.012 0.000 0.944 455 Q HN 0.529 nan 8.270 nan 0.000 0.465 456 N N -1.076 117.470 118.700 -0.255 0.000 2.250 456 N HA 0.130 4.876 4.740 0.011 0.000 0.190 456 N C -0.851 174.083 175.510 -0.960 0.000 1.116 456 N CA 0.269 52.920 53.050 -0.666 0.000 0.881 456 N CB 0.809 38.707 38.487 -0.983 0.000 1.006 456 N HN 0.017 nan 8.380 nan 0.000 0.491 457 F N -0.094 119.873 119.950 0.028 0.000 2.613 457 F HA 0.405 4.938 4.527 0.011 0.000 0.314 457 F C -0.046 175.834 175.800 0.133 0.000 1.075 457 F CA -0.942 57.100 58.000 0.071 0.000 0.945 457 F CB 1.728 40.784 39.000 0.094 0.000 1.310 457 F HN -0.395 nan 8.300 nan 0.000 0.467 458 S N 2.760 118.658 115.700 0.329 0.000 2.622 458 S HA 0.471 4.948 4.470 0.011 0.000 0.283 458 S C -0.226 174.524 174.600 0.250 0.000 1.197 458 S CA -0.725 57.624 58.200 0.248 0.000 1.146 458 S CB 0.006 63.298 63.200 0.153 0.000 1.007 458 S HN 0.567 nan 8.310 nan 0.000 0.478 459 I N 1.260 122.019 120.570 0.315 0.000 2.932 459 I HA 0.489 4.665 4.170 0.011 0.000 0.295 459 I C 0.091 176.266 176.117 0.098 0.000 1.227 459 I CA 0.062 61.483 61.300 0.201 0.000 1.429 459 I CB 0.209 38.399 38.000 0.317 0.000 1.339 459 I HN 0.557 nan 8.210 nan 0.000 0.589 460 A N 4.180 126.994 122.820 -0.010 0.000 2.599 460 A HA 0.744 5.070 4.320 0.011 0.000 0.294 460 A C -0.658 176.887 177.584 -0.066 0.000 1.055 460 A CA -0.033 52.000 52.037 -0.005 0.000 0.683 460 A CB 1.280 20.287 19.000 0.011 0.000 1.278 460 A HN 1.326 nan 8.150 nan 0.000 0.412 461 S N 0.305 115.984 115.700 -0.035 0.000 2.596 461 S HA 0.812 5.289 4.470 0.011 0.000 0.270 461 S C -2.640 171.943 174.600 -0.029 0.000 1.155 461 S CA -0.609 57.559 58.200 -0.054 0.000 0.827 461 S CB 1.758 64.935 63.200 -0.039 0.000 1.130 461 S HN 0.652 nan 8.310 nan 0.000 0.467 462 P HA 0.173 nan 4.420 nan 0.000 0.249 462 P C -0.408 176.884 177.300 -0.014 0.000 1.241 462 P CA 0.146 63.231 63.100 -0.025 0.000 0.781 462 P CB -0.228 31.452 31.700 -0.033 0.000 1.088 463 V N 2.045 121.954 119.914 -0.008 0.000 2.383 463 V HA 0.270 4.397 4.120 0.011 0.000 0.275 463 V C -2.250 173.847 176.094 0.005 0.000 1.036 463 V CA -2.214 60.086 62.300 0.000 0.000 0.889 463 V CB 0.872 32.701 31.823 0.010 0.000 0.985 463 V HN -0.066 nan 8.190 nan 0.000 0.459 464 P HA 0.098 nan 4.420 nan 0.000 0.262 464 P C -2.025 175.275 177.300 0.001 0.000 1.182 464 P CA -0.718 62.383 63.100 0.001 0.000 0.761 464 P CB 0.238 31.936 31.700 -0.004 0.000 0.795 465 P HA -0.246 nan 4.420 nan 0.000 0.211 465 P C 1.273 178.556 177.300 -0.029 0.000 1.181 465 P CA 1.619 64.719 63.100 0.001 0.000 0.929 465 P CB -0.258 31.444 31.700 0.003 0.000 0.789 466 E N -0.278 119.891 120.200 -0.052 0.000 2.515 466 E HA -0.159 4.198 4.350 0.011 0.000 0.201 466 E C 0.072 176.652 176.600 -0.034 0.000 1.071 466 E CA 1.033 57.391 56.400 -0.071 0.000 0.880 466 E CB -1.033 28.624 29.700 -0.071 0.000 0.828 466 E HN 0.227 nan 8.360 nan 0.000 0.540 467 D N 0.382 120.770 120.400 -0.020 0.000 2.894 467 D HA 0.220 4.867 4.640 0.011 0.000 0.273 467 D C -0.731 175.564 176.300 -0.009 0.000 1.328 467 D CA -0.318 53.675 54.000 -0.011 0.000 0.845 467 D CB 0.053 40.847 40.800 -0.009 0.000 1.072 467 D HN 0.010 nan 8.370 nan 0.000 0.484 468 I N 0.416 120.981 120.570 -0.010 0.000 2.562 468 I HA 0.315 4.491 4.170 0.011 0.000 0.301 468 I C -0.174 175.927 176.117 -0.026 0.000 1.003 468 I CA -0.727 60.561 61.300 -0.021 0.000 1.127 468 I CB 1.915 39.902 38.000 -0.022 0.000 1.304 468 I HN -0.090 nan 8.210 nan 0.000 0.446 469 D N 5.620 125.989 120.400 -0.050 0.000 2.460 469 D HA 0.324 4.970 4.640 0.011 0.000 0.232 469 D C 0.561 176.805 176.300 -0.093 0.000 1.079 469 D CA -0.300 53.673 54.000 -0.045 0.000 0.864 469 D CB 0.953 41.736 40.800 -0.027 0.000 1.048 469 D HN 0.350 nan 8.370 nan 0.000 0.523 470 L N 2.217 123.384 121.223 -0.093 0.000 2.627 470 L HA 0.091 4.437 4.340 0.011 0.000 0.233 470 L C 0.715 177.567 176.870 -0.031 0.000 1.144 470 L CA 0.290 55.029 54.840 -0.169 0.000 0.892 470 L CB -0.318 41.636 42.059 -0.175 0.000 1.039 470 L HN 0.224 nan 8.230 nan 0.000 0.442 471 T N 1.715 116.268 114.554 -0.001 0.000 2.853 471 T HA 0.153 4.510 4.350 0.011 0.000 0.298 471 T C -2.126 172.601 174.700 0.045 0.000 0.978 471 T CA -0.859 61.263 62.100 0.036 0.000 1.152 471 T CB 0.662 69.543 68.868 0.020 0.000 0.914 471 T HN -0.052 nan 8.240 nan 0.000 0.539 472 P HA 0.149 nan 4.420 nan 0.000 0.267 472 P C 0.610 177.936 177.300 0.042 0.000 1.200 472 P CA -0.350 62.795 63.100 0.075 0.000 0.772 472 P CB 0.636 32.377 31.700 0.068 0.000 0.855 473 R N 1.054 121.581 120.500 0.044 0.000 2.246 473 R HA 0.087 4.434 4.340 0.011 0.000 0.199 473 R C -0.105 176.201 176.300 0.010 0.000 0.984 473 R CA 0.842 56.960 56.100 0.030 0.000 1.015 473 R CB 0.361 30.692 30.300 0.051 0.000 0.930 473 R HN 0.413 nan 8.270 nan 0.000 0.475 474 E N -0.945 119.255 120.200 -0.001 0.000 2.363 474 E HA 0.205 4.562 4.350 0.011 0.000 0.281 474 E C -2.031 174.546 176.600 -0.039 0.000 0.953 474 E CA -0.351 56.034 56.400 -0.025 0.000 0.778 474 E CB 2.279 31.943 29.700 -0.060 0.000 1.220 474 E HN -0.065 nan 8.360 nan 0.000 0.431 475 S N 2.518 118.203 115.700 -0.025 0.000 2.356 475 S HA 0.574 5.051 4.470 0.011 0.000 0.171 475 S C -0.037 174.568 174.600 0.007 0.000 1.399 475 S CA 0.156 58.340 58.200 -0.027 0.000 1.225 475 S CB -0.113 63.090 63.200 0.005 0.000 1.271 475 S HN 0.594 nan 8.310 nan 0.000 0.427 476 G N 1.326 110.102 108.800 -0.040 0.000 2.766 476 G HA2 0.225 4.192 3.960 0.011 0.000 0.206 476 G HA3 0.225 4.192 3.960 0.011 0.000 0.206 476 G C 0.986 175.868 174.900 -0.028 0.000 2.072 476 G CA 0.566 45.690 45.100 0.040 0.000 0.798 476 G HN 0.826 nan 8.290 nan 0.000 0.703 477 V N 0.597 120.399 119.914 -0.187 0.000 3.506 477 V HA 0.510 4.636 4.120 0.011 0.000 0.263 477 V C 0.915 176.728 176.094 -0.468 0.000 1.203 477 V CA 1.226 63.228 62.300 -0.496 0.000 1.133 477 V CB -0.161 31.531 31.823 -0.218 0.000 0.802 477 V HN 0.610 nan 8.190 nan 0.000 0.459 478 G N -0.185 108.346 108.800 -0.448 0.000 2.605 478 G HA2 0.408 4.374 3.960 0.011 0.000 0.296 478 G HA3 0.408 4.374 3.960 0.011 0.000 0.296 478 G C -1.350 173.357 174.900 -0.322 0.000 1.304 478 G CA -0.699 44.111 45.100 -0.484 0.000 0.941 478 G HN 0.083 nan 8.290 nan 0.000 0.475 479 N N 0.809 119.405 118.700 -0.172 0.000 2.564 479 N HA 0.284 5.030 4.740 0.011 0.000 0.248 479 N C -0.353 175.155 175.510 -0.003 0.000 0.986 479 N CA -0.191 52.811 53.050 -0.080 0.000 0.921 479 N CB 1.884 40.341 38.487 -0.049 0.000 1.136 479 N HN 0.177 nan 8.380 nan 0.000 0.509 480 V N 4.566 124.472 119.914 -0.012 0.000 2.387 480 V HA 0.217 4.343 4.120 0.011 0.000 0.260 480 V C -1.908 174.270 176.094 0.140 0.000 1.054 480 V CA -1.389 60.958 62.300 0.078 0.000 0.967 480 V CB 0.528 32.360 31.823 0.015 0.000 1.036 480 V HN 0.386 nan 8.190 nan 0.000 0.481 481 P HA 0.180 nan 4.420 nan 0.000 0.269 481 P C -2.396 174.991 177.300 0.144 0.000 1.215 481 P CA -1.012 62.215 63.100 0.212 0.000 0.780 481 P CB -0.003 31.870 31.700 0.287 0.000 0.898 482 P HA 0.031 nan 4.420 nan 0.000 0.274 482 P C -0.310 177.063 177.300 0.123 0.000 1.231 482 P CA -0.054 63.089 63.100 0.071 0.000 0.790 482 P CB 0.481 32.191 31.700 0.016 0.000 0.951 483 S N 2.118 117.912 115.700 0.157 0.000 2.589 483 S HA 0.462 4.938 4.470 0.011 0.000 0.265 483 S C -0.307 174.465 174.600 0.287 0.000 1.342 483 S CA 0.135 58.454 58.200 0.199 0.000 1.005 483 S CB -0.290 62.958 63.200 0.079 0.000 0.909 483 S HN 0.631 nan 8.310 nan 0.000 0.555 484 Y N -2.448 117.796 120.300 -0.094 0.000 2.741 484 Y HA 0.514 5.071 4.550 0.011 0.000 0.339 484 Y C -1.246 174.564 175.900 -0.149 0.000 1.226 484 Y CA -1.399 56.638 58.100 -0.106 0.000 1.072 484 Y CB 0.231 38.634 38.460 -0.095 0.000 1.331 484 Y HN 0.688 nan 8.280 nan 0.000 0.453 485 Q N 2.098 121.803 119.800 -0.157 0.000 2.227 485 Q HA 0.769 5.116 4.340 0.011 0.000 0.245 485 Q C -1.177 174.603 176.000 -0.366 0.000 0.926 485 Q CA -0.893 54.742 55.803 -0.280 0.000 0.895 485 Q CB 2.595 31.241 28.738 -0.153 0.000 1.230 485 Q HN 0.756 nan 8.270 nan 0.000 0.450 486 I N 0.656 120.946 120.570 -0.467 0.000 2.746 486 I HA 0.283 4.460 4.170 0.011 0.000 0.290 486 I C -1.900 173.837 176.117 -0.634 0.000 1.600 486 I CA -0.626 60.349 61.300 -0.543 0.000 1.019 486 I CB 1.670 39.209 38.000 -0.768 0.000 1.426 486 I HN 0.743 nan 8.210 nan 0.000 0.460 487 R N 5.192 125.355 120.500 -0.562 0.000 2.513 487 R HA 0.566 4.913 4.340 0.011 0.000 0.301 487 R C -2.177 173.828 176.300 -0.492 0.000 0.968 487 R CA -0.588 55.227 56.100 -0.475 0.000 0.872 487 R CB 1.269 31.431 30.300 -0.231 0.000 1.177 487 R HN 0.295 nan 8.270 nan 0.000 0.444 488 F N 4.035 123.856 119.950 -0.214 0.000 2.350 488 F HA 0.328 4.861 4.527 0.011 0.000 0.365 488 F C 0.075 175.852 175.800 -0.039 0.000 1.122 488 F CA -0.904 56.963 58.000 -0.221 0.000 1.139 488 F CB 1.027 39.645 39.000 -0.637 0.000 1.220 488 F HN 0.294 nan 8.300 nan 0.000 0.499 489 L N 4.123 125.505 121.223 0.265 0.000 2.278 489 L HA 0.426 4.772 4.340 0.011 0.000 0.287 489 L C 0.664 177.730 176.870 0.327 0.000 1.072 489 L CA -0.847 54.128 54.840 0.226 0.000 0.819 489 L CB 0.700 42.834 42.059 0.125 0.000 1.176 489 L HN 0.671 nan 8.230 nan 0.000 0.435 490 A N 5.612 128.598 122.820 0.276 0.000 2.500 490 A HA 0.193 4.520 4.320 0.011 0.000 0.285 490 A C 0.587 177.943 177.584 -0.380 0.000 1.183 490 A CA -0.205 51.846 52.037 0.023 0.000 0.851 490 A CB -0.337 18.692 19.000 0.048 0.000 1.091 490 A HN 0.771 nan 8.150 nan 0.000 0.521 491 R N 1.767 122.069 120.500 -0.330 0.000 2.784 491 R HA 0.264 4.611 4.340 0.011 0.000 0.266 491 R C -0.141 175.889 176.300 -0.451 0.000 1.044 491 R CA 0.133 56.048 56.100 -0.307 0.000 1.151 491 R CB 0.323 30.528 30.300 -0.159 0.000 1.037 491 R HN 0.805 nan 8.270 nan 0.000 0.478 492 H N 0.000 119.056 119.070 -0.023 0.000 2.539 492 H HA 0.000 4.563 4.556 0.011 0.000 0.296 492 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 492 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 492 H HN 0.000 nan 8.280 nan 0.000 0.496