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 2wlm_1_B DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XWLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQ 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.377 177.300 0.129 0.000 1.155 12 P CA 0.000 63.144 63.100 0.073 0.000 0.800 12 P CB 0.000 31.756 31.700 0.094 0.000 0.726 13 R N 0.534 121.084 120.500 0.084 0.000 2.438 13 R HA 0.342 4.682 4.340 -0.000 0.000 0.287 13 R C 0.825 177.174 176.300 0.082 0.000 1.077 13 R CA -0.729 55.438 56.100 0.112 0.000 1.034 13 R CB 1.197 31.519 30.300 0.038 0.000 0.993 13 R HN -0.181 nan 8.270 nan 0.000 0.459 14 I N 2.332 122.962 120.570 0.100 0.000 2.252 14 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 14 I C 1.128 177.235 176.117 -0.016 0.000 1.102 14 I CA 0.960 62.260 61.300 0.001 0.000 1.385 14 I CB -1.100 36.870 38.000 -0.050 0.000 1.064 14 I HN 0.573 nan 8.210 nan 0.000 0.414 15 L N 1.366 122.574 121.223 -0.024 0.000 2.329 15 L HA 0.369 4.709 4.340 -0.000 0.000 0.279 15 L C -0.001 176.824 176.870 -0.076 0.000 1.014 15 L CA -0.573 54.231 54.840 -0.060 0.000 0.814 15 L CB 1.432 43.435 42.059 -0.092 0.000 1.257 15 L HN 0.061 nan 8.230 nan 0.000 0.424 16 N N 0.410 119.057 118.700 -0.089 0.000 2.408 16 N HA 0.179 4.919 4.740 -0.000 0.000 0.260 16 N C 0.846 176.239 175.510 -0.195 0.000 1.242 16 N CA -0.333 52.653 53.050 -0.106 0.000 0.959 16 N CB 1.183 39.623 38.487 -0.077 0.000 1.201 16 N HN 0.504 nan 8.380 nan 0.000 0.511 17 S N 0.234 115.807 115.700 -0.213 0.000 2.370 17 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 17 S C 1.174 175.519 174.600 -0.425 0.000 1.033 17 S CA 1.363 59.330 58.200 -0.388 0.000 1.011 17 S CB -0.313 62.761 63.200 -0.211 0.000 0.852 17 S HN 0.766 nan 8.310 nan 0.000 0.457 18 D N 0.817 121.097 120.400 -0.200 0.000 2.392 18 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 18 D C 1.354 177.562 176.300 -0.154 0.000 1.003 18 D CA 0.950 54.873 54.000 -0.128 0.000 0.917 18 D CB -0.502 40.266 40.800 -0.053 0.000 0.890 18 D HN 0.518 nan 8.370 nan 0.000 0.532 19 G N 0.608 109.281 108.800 -0.211 0.000 2.195 19 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 19 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 19 G C 0.355 175.196 174.900 -0.098 0.000 0.984 19 G CA 0.414 45.409 45.100 -0.175 0.000 0.633 19 G HN 0.783 nan 8.290 nan 0.000 0.525 20 S N 0.719 116.373 115.700 -0.076 0.000 2.528 20 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 20 S C 0.722 175.297 174.600 -0.042 0.000 1.297 20 S CA 0.578 58.751 58.200 -0.044 0.000 1.052 20 S CB 1.606 64.787 63.200 -0.032 0.000 0.917 20 S HN 1.923 nan 8.310 nan 0.000 0.492 21 S N 2.070 117.755 115.700 -0.025 0.000 2.573 21 S HA 0.140 4.610 4.470 -0.000 0.000 0.277 21 S C 0.070 174.659 174.600 -0.018 0.000 1.346 21 S CA -0.571 57.618 58.200 -0.019 0.000 1.034 21 S CB 0.106 63.307 63.200 0.001 0.000 0.879 21 S HN 0.815 nan 8.310 nan 0.000 0.528 22 N N 2.074 120.763 118.700 -0.018 0.000 2.914 22 N HA 0.332 5.072 4.740 -0.000 0.000 0.304 22 N C -1.293 174.210 175.510 -0.011 0.000 1.727 22 N CA -0.466 52.575 53.050 -0.015 0.000 0.986 22 N CB -0.432 38.047 38.487 -0.014 0.000 1.297 22 N HN 0.572 nan 8.380 nan 0.000 0.490 23 I N 0.193 120.757 120.570 -0.010 0.000 2.740 23 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 23 I C 0.248 176.361 176.117 -0.007 0.000 1.044 23 I CA -0.650 60.644 61.300 -0.009 0.000 1.064 23 I CB 1.640 39.634 38.000 -0.009 0.000 1.249 23 I HN 0.014 nan 8.210 nan 0.000 0.433 24 T N 4.083 118.633 114.554 -0.007 0.000 2.749 24 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 24 T C 0.520 175.217 174.700 -0.006 0.000 0.936 24 T CA -0.433 61.664 62.100 -0.006 0.000 1.060 24 T CB 0.397 69.262 68.868 -0.005 0.000 0.904 24 T HN 0.736 nan 8.240 nan 0.000 0.500 25 R N 3.199 123.695 120.500 -0.006 0.000 2.297 25 R HA 0.649 4.989 4.340 -0.000 0.000 0.308 25 R C -0.493 175.802 176.300 -0.008 0.000 1.029 25 R CA -0.548 55.548 56.100 -0.008 0.000 0.929 25 R CB -0.118 30.176 30.300 -0.009 0.000 1.046 25 R HN 0.790 nan 8.270 nan 0.000 0.461 26 L N 3.035 124.253 121.223 -0.008 0.000 2.324 26 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 26 L C 0.568 177.433 176.870 -0.009 0.000 1.012 26 L CA -0.849 53.987 54.840 -0.008 0.000 0.859 26 L CB 1.722 43.776 42.059 -0.007 0.000 1.224 26 L HN 0.919 nan 8.230 nan 0.000 0.429 34 L N 1.347 122.597 121.223 0.045 0.000 2.766 34 L HA 0.181 4.521 4.340 -0.000 0.000 0.242 34 L C 1.664 178.578 176.870 0.075 0.000 1.136 34 L CA 0.765 55.641 54.840 0.061 0.000 0.933 34 L CB 0.346 42.423 42.059 0.031 0.000 1.241 34 L HN 0.310 nan 8.230 nan 0.000 0.522 35 D N 1.215 121.650 120.400 0.059 0.000 2.106 35 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 35 D C 1.014 177.379 176.300 0.108 0.000 0.997 35 D CA 1.520 55.555 54.000 0.057 0.000 0.834 35 D CB 0.230 41.048 40.800 0.029 0.000 0.956 35 D HN 0.069 nan 8.370 nan 0.000 0.448 36 D N -0.912 119.556 120.400 0.113 0.000 3.163 36 D HA -0.009 4.631 4.640 -0.000 0.000 0.284 36 D C 1.429 177.855 176.300 0.210 0.000 1.368 36 D CA -0.202 53.880 54.000 0.135 0.000 0.895 36 D CB -0.342 40.461 40.800 0.005 0.000 1.061 36 D HN 0.389 nan 8.370 nan 0.000 0.496 37 H N -0.124 119.016 119.070 0.116 0.000 2.319 37 H HA -0.244 4.312 4.556 -0.000 0.000 0.297 37 H C 1.340 176.773 175.328 0.175 0.000 1.097 37 H CA 1.275 57.402 56.048 0.130 0.000 1.285 37 H CB -0.806 29.026 29.762 0.116 0.000 1.368 37 H HN 0.349 nan 8.280 nan 0.000 0.495 38 Y N 2.235 122.093 120.300 -0.735 0.000 2.163 38 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 38 Y C 3.231 179.033 175.900 -0.164 0.000 1.136 38 Y CA 1.898 59.681 58.100 -0.528 0.000 1.147 38 Y CB -0.889 37.272 38.460 -0.499 0.000 0.987 38 Y HN 0.423 nan 8.280 nan 0.000 0.509 39 H N 0.217 119.138 119.070 -0.248 0.000 2.289 39 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 39 H C 1.448 176.635 175.328 -0.236 0.000 1.091 39 H CA 2.282 58.175 56.048 -0.260 0.000 1.274 39 H CB -0.452 29.251 29.762 -0.097 0.000 1.364 39 H HN 0.345 nan 8.280 nan 0.000 0.490 40 D N 0.838 121.289 120.400 0.085 0.000 2.133 40 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 40 D C 2.704 178.932 176.300 -0.120 0.000 0.997 40 D CA 0.954 54.976 54.000 0.036 0.000 0.840 40 D CB -0.464 40.410 40.800 0.123 0.000 0.947 40 D HN 0.392 nan 8.370 nan 0.000 0.452 41 L N 0.047 121.194 121.223 -0.127 0.000 2.093 41 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 41 L C 2.356 179.046 176.870 -0.300 0.000 1.085 41 L CA 0.614 55.400 54.840 -0.089 0.000 0.755 41 L CB -0.174 41.893 42.059 0.014 0.000 0.904 41 L HN 0.053 nan 8.230 nan 0.000 0.435 42 L N -1.446 119.489 121.223 -0.480 0.000 2.418 42 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 42 L C 2.123 178.669 176.870 -0.540 0.000 1.125 42 L CA 0.694 55.191 54.840 -0.573 0.000 0.835 42 L CB -0.444 41.241 42.059 -0.623 0.000 0.953 42 L HN 0.205 nan 8.230 nan 0.000 0.454 43 T N -0.978 113.273 114.554 -0.505 0.000 3.044 43 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 43 T C 0.970 175.492 174.700 -0.296 0.000 1.073 43 T CA -0.019 61.816 62.100 -0.442 0.000 1.125 43 T CB 0.302 68.834 68.868 -0.560 0.000 0.908 43 T HN -0.114 nan 8.240 nan 0.000 0.480 44 V N 3.443 123.206 119.914 -0.253 0.000 2.999 44 V HA 0.143 4.263 4.120 -0.000 0.000 0.307 44 V C 0.838 176.806 176.094 -0.210 0.000 1.084 44 V CA -0.533 61.675 62.300 -0.153 0.000 1.155 44 V CB 0.955 32.747 31.823 -0.052 0.000 0.975 44 V HN 0.579 nan 8.190 nan 0.000 0.490 45 S N 2.786 118.426 115.700 -0.099 0.000 2.576 45 S HA 0.068 4.538 4.470 -0.000 0.000 0.276 45 S C 0.615 175.219 174.600 0.007 0.000 1.339 45 S CA -0.287 57.874 58.200 -0.064 0.000 1.039 45 S CB 0.184 63.398 63.200 0.025 0.000 0.902 45 S HN 0.646 nan 8.310 nan 0.000 0.516 46 W N 2.197 123.534 121.300 0.061 0.000 2.302 46 W HA -0.050 4.610 4.660 -0.000 0.000 0.320 46 W C -0.870 175.744 176.519 0.157 0.000 1.241 46 W CA 1.807 59.227 57.345 0.126 0.000 1.264 46 W CB -1.896 27.617 29.460 0.089 0.000 1.154 46 W HN 0.612 nan 8.180 nan 0.000 0.483 47 P HA -0.267 nan 4.420 nan 0.000 0.214 47 P C 1.643 179.050 177.300 0.178 0.000 1.172 47 P CA 2.527 65.753 63.100 0.210 0.000 0.925 47 P CB -0.479 31.308 31.700 0.144 0.000 0.793 48 V N -1.034 118.966 119.914 0.144 0.000 2.287 48 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 48 V C 2.277 178.448 176.094 0.129 0.000 1.053 48 V CA 2.094 64.458 62.300 0.108 0.000 1.027 48 V CB -1.461 30.407 31.823 0.075 0.000 0.646 48 V HN 0.006 nan 8.190 nan 0.000 0.447 49 F N 0.837 120.795 119.950 0.013 0.000 2.091 49 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 49 F C 2.136 177.986 175.800 0.084 0.000 1.103 49 F CA 1.970 59.972 58.000 0.003 0.000 1.228 49 F CB -0.363 38.574 39.000 -0.105 0.000 0.984 49 F HN 0.087 nan 8.300 nan 0.000 0.477 50 I N -0.437 120.192 120.570 0.099 0.000 2.226 50 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 50 I C 2.265 178.351 176.117 -0.053 0.000 1.100 50 I CA 1.697 62.990 61.300 -0.011 0.000 1.374 50 I CB -1.178 36.912 38.000 0.152 0.000 1.057 50 I HN 0.170 nan 8.210 nan 0.000 0.413 51 T N 1.744 116.306 114.554 0.013 0.000 2.607 51 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 51 T C 2.004 176.697 174.700 -0.012 0.000 1.049 51 T CA 1.464 63.575 62.100 0.018 0.000 1.162 51 T CB -0.497 68.395 68.868 0.040 0.000 0.863 51 T HN 0.231 nan 8.240 nan 0.000 0.424 52 L N 0.228 121.426 121.223 -0.041 0.000 1.997 52 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 52 L C 2.582 179.406 176.870 -0.077 0.000 1.074 52 L CA 1.554 56.364 54.840 -0.049 0.000 0.763 52 L CB -0.652 41.372 42.059 -0.059 0.000 0.890 52 L HN 0.303 nan 8.230 nan 0.000 0.434 53 I N -0.679 119.769 120.570 -0.203 0.000 2.099 53 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 53 I C 2.548 178.651 176.117 -0.024 0.000 1.066 53 I CA 1.975 63.166 61.300 -0.182 0.000 1.324 53 I CB -0.638 37.148 38.000 -0.357 0.000 1.037 53 I HN 0.359 nan 8.210 nan 0.000 0.401 54 T N 0.619 115.172 114.554 -0.002 0.000 2.597 54 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 54 T C 1.886 176.682 174.700 0.160 0.000 1.053 54 T CA 1.733 63.907 62.100 0.123 0.000 1.165 54 T CB -1.196 67.730 68.868 0.096 0.000 0.863 54 T HN 0.609 nan 8.240 nan 0.000 0.427 55 G N 2.023 110.876 108.800 0.088 0.000 2.599 55 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 55 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 55 G C 1.507 176.464 174.900 0.095 0.000 1.193 55 G CA 1.289 46.436 45.100 0.078 0.000 0.778 55 G HN 0.415 nan 8.290 nan 0.000 0.589 56 L N -0.237 121.038 121.223 0.086 0.000 2.021 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 56 L C 2.468 179.429 176.870 0.152 0.000 1.074 56 L CA 2.218 57.117 54.840 0.099 0.000 0.760 56 L CB -1.214 40.889 42.059 0.074 0.000 0.889 56 L HN 0.387 nan 8.230 nan 0.000 0.433 57 Y N -0.119 120.196 120.300 0.024 0.000 2.030 57 Y HA -0.284 4.266 4.550 -0.000 0.000 0.274 57 Y C 2.372 178.314 175.900 0.070 0.000 1.153 57 Y CA 2.286 60.401 58.100 0.025 0.000 1.115 57 Y CB -0.781 37.682 38.460 0.006 0.000 0.969 57 Y HN 0.217 nan 8.280 nan 0.000 0.488 58 L N -1.079 120.125 121.223 -0.032 0.000 1.971 58 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 58 L C 2.428 179.368 176.870 0.118 0.000 1.072 58 L CA 1.710 56.553 54.840 0.006 0.000 0.758 58 L CB -1.419 40.694 42.059 0.089 0.000 0.889 58 L HN 0.148 nan 8.230 nan 0.000 0.433 59 V N 0.516 120.493 119.914 0.105 0.000 2.223 59 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 59 V C 2.841 179.017 176.094 0.138 0.000 1.061 59 V CA 2.986 65.354 62.300 0.113 0.000 1.035 59 V CB -1.339 30.535 31.823 0.084 0.000 0.653 59 V HN 0.780 nan 8.190 nan 0.000 0.454 60 T N -1.410 113.217 114.554 0.122 0.000 2.699 60 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 60 T C 1.741 176.572 174.700 0.218 0.000 1.036 60 T CA 2.017 64.218 62.100 0.169 0.000 1.147 60 T CB -0.642 68.333 68.868 0.178 0.000 0.862 60 T HN 0.479 nan 8.240 nan 0.000 0.446 61 N N 1.946 120.685 118.700 0.064 0.000 2.120 61 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 61 N C 2.373 177.990 175.510 0.178 0.000 1.024 61 N CA 1.573 54.590 53.050 -0.055 0.000 0.852 61 N CB -0.724 37.427 38.487 -0.559 0.000 1.003 61 N HN 0.655 nan 8.380 nan 0.000 0.424 62 A N 1.874 124.932 122.820 0.396 0.000 1.865 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 62 A C 2.461 180.293 177.584 0.413 0.000 1.191 62 A CA 1.109 53.496 52.037 0.583 0.000 0.623 62 A CB -0.957 18.346 19.000 0.506 0.000 0.826 62 A HN 0.220 nan 8.150 nan 0.000 0.444 63 L N -2.233 119.140 121.223 0.250 0.000 1.997 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 63 L C 2.580 179.501 176.870 0.084 0.000 1.074 63 L CA 1.950 56.864 54.840 0.123 0.000 0.763 63 L CB -0.657 41.428 42.059 0.044 0.000 0.890 63 L HN 0.423 nan 8.230 nan 0.000 0.434 64 F N -0.297 119.684 119.950 0.052 0.000 2.095 64 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 64 F C 2.586 178.443 175.800 0.094 0.000 1.104 64 F CA 1.434 59.432 58.000 -0.004 0.000 1.232 64 F CB -0.627 38.368 39.000 -0.009 0.000 0.987 64 F HN 0.051 nan 8.300 nan 0.000 0.475 65 A N 0.116 123.173 122.820 0.395 0.000 1.884 65 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 65 A C 2.069 179.874 177.584 0.367 0.000 1.197 65 A CA 2.031 54.301 52.037 0.389 0.000 0.637 65 A CB -1.211 17.871 19.000 0.137 0.000 0.827 65 A HN 0.284 nan 8.150 nan 0.000 0.450 66 L N -0.423 121.002 121.223 0.337 0.000 2.013 66 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 66 L C 3.059 179.993 176.870 0.108 0.000 1.073 66 L CA 2.132 57.107 54.840 0.224 0.000 0.753 66 L CB -1.149 40.999 42.059 0.147 0.000 0.890 66 L HN 0.443 nan 8.230 nan 0.000 0.432 67 A N -1.566 121.252 122.820 -0.003 0.000 1.892 67 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 67 A C 2.250 179.788 177.584 -0.077 0.000 1.188 67 A CA 2.044 53.999 52.037 -0.136 0.000 0.631 67 A CB -1.043 17.741 19.000 -0.359 0.000 0.822 67 A HN 0.464 nan 8.150 nan 0.000 0.447 68 Y N -0.170 120.206 120.300 0.126 0.000 2.089 68 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 68 Y C 2.409 178.362 175.900 0.089 0.000 1.139 68 Y CA 1.461 59.638 58.100 0.128 0.000 1.123 68 Y CB -0.431 38.137 38.460 0.181 0.000 0.980 68 Y HN 0.158 nan 8.280 nan 0.000 0.493 69 L N -0.413 120.973 121.223 0.272 0.000 2.021 69 L HA -0.364 3.976 4.340 -0.000 0.000 0.215 69 L C 2.746 179.688 176.870 0.119 0.000 1.074 69 L CA 1.247 56.193 54.840 0.178 0.000 0.760 69 L CB -1.120 41.053 42.059 0.191 0.000 0.889 69 L HN 0.321 nan 8.230 nan 0.000 0.433 70 A N -0.594 122.284 122.820 0.097 0.000 1.927 70 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 70 A C 2.400 180.013 177.584 0.048 0.000 1.185 70 A CA 2.283 54.351 52.037 0.051 0.000 0.639 70 A CB -1.243 17.768 19.000 0.017 0.000 0.820 70 A HN 0.600 nan 8.150 nan 0.000 0.451 71 C N -1.876 117.462 119.300 0.063 0.000 2.440 71 C HA 0.387 4.847 4.460 -0.000 0.000 0.278 71 C C 1.579 176.605 174.990 0.061 0.000 1.295 71 C CA 0.537 59.592 59.018 0.061 0.000 1.738 71 C CB -1.612 26.180 27.740 0.087 0.000 1.987 71 C HN 1.499 nan 8.230 nan 0.000 0.492 72 G N 1.120 109.966 108.800 0.076 0.000 3.436 72 G HA2 0.089 4.049 3.960 -0.000 0.000 0.685 72 G HA3 0.089 4.049 3.960 -0.000 0.000 0.685 72 G C -0.578 174.349 174.900 0.045 0.000 1.039 72 G CA -0.159 44.976 45.100 0.059 0.000 0.879 72 G HN 0.418 nan 8.290 nan 0.000 0.478 73 D N -0.857 119.565 120.400 0.037 0.000 2.689 73 D HA -0.202 4.438 4.640 -0.000 0.000 0.237 73 D C 1.542 177.835 176.300 -0.011 0.000 1.148 73 D CA 1.756 55.759 54.000 0.006 0.000 0.656 73 D CB -1.416 39.387 40.800 0.006 0.000 1.050 73 D HN 1.569 nan 8.370 nan 0.000 0.426 74 V N -2.224 117.684 119.914 -0.010 0.000 3.376 74 V HA 0.330 4.450 4.120 -0.000 0.000 0.313 74 V C 0.907 176.919 176.094 -0.136 0.000 1.393 74 V CA -0.210 62.077 62.300 -0.021 0.000 1.125 74 V CB 0.004 31.867 31.823 0.066 0.000 1.037 74 V HN 0.217 nan 8.190 nan 0.000 0.440 75 I N 1.009 121.444 120.570 -0.225 0.000 2.418 75 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 75 I C 0.124 176.074 176.117 -0.277 0.000 1.008 75 I CA -0.706 60.340 61.300 -0.423 0.000 1.104 75 I CB 1.955 39.493 38.000 -0.770 0.000 1.264 75 I HN 0.003 nan 8.210 nan 0.000 0.438 76 E N 6.117 126.176 120.200 -0.235 0.000 2.534 76 E HA -0.097 4.253 4.350 -0.000 0.000 0.264 76 E C 0.425 176.946 176.600 -0.131 0.000 0.981 76 E CA 0.963 57.278 56.400 -0.141 0.000 0.948 76 E CB 0.151 29.790 29.700 -0.103 0.000 0.934 76 E HN 0.537 nan 8.360 nan 0.000 0.459 77 N N 0.564 119.215 118.700 -0.081 0.000 2.714 77 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 77 N C -1.309 174.165 175.510 -0.060 0.000 1.117 77 N CA 1.048 54.063 53.050 -0.058 0.000 0.719 77 N CB -1.216 37.244 38.487 -0.045 0.000 1.081 77 N HN 0.443 nan 8.380 nan 0.000 0.557 78 A N 0.647 123.420 122.820 -0.077 0.000 2.276 78 A HA 0.496 4.816 4.320 -0.000 0.000 0.316 78 A C 0.596 178.166 177.584 -0.024 0.000 1.229 78 A CA -0.559 51.444 52.037 -0.058 0.000 0.851 78 A CB 0.831 19.768 19.000 -0.105 0.000 1.165 78 A HN 0.215 nan 8.150 nan 0.000 0.513 79 R N 2.414 122.915 120.500 0.002 0.000 2.504 79 R HA 0.100 4.440 4.340 -0.000 0.000 0.291 79 R C -2.388 173.924 176.300 0.021 0.000 0.974 79 R CA -0.857 55.252 56.100 0.015 0.000 1.077 79 R CB -0.270 30.049 30.300 0.031 0.000 0.926 79 R HN 0.442 nan 8.270 nan 0.000 0.407 80 P HA -0.080 nan 4.420 nan 0.000 0.262 80 P C 0.380 177.704 177.300 0.040 0.000 1.182 80 P CA 0.823 63.936 63.100 0.021 0.000 0.761 80 P CB 0.501 32.211 31.700 0.017 0.000 0.795 81 G N 2.468 111.298 108.800 0.050 0.000 2.390 81 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.299 81 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.299 81 G C 0.173 175.131 174.900 0.097 0.000 1.002 81 G CA 0.478 45.622 45.100 0.073 0.000 0.979 81 G HN 0.783 nan 8.290 nan 0.000 0.513 82 S N -0.970 114.793 115.700 0.105 0.000 2.456 82 S HA 0.614 5.084 4.470 -0.000 0.000 0.316 82 S C 0.854 175.565 174.600 0.186 0.000 1.089 82 S CA -0.103 58.179 58.200 0.136 0.000 1.101 82 S CB 1.471 64.734 63.200 0.105 0.000 0.995 82 S HN 0.853 nan 8.310 nan 0.000 0.468 83 F N 4.738 124.737 119.950 0.082 0.000 2.134 83 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 83 F C 2.166 178.050 175.800 0.141 0.000 1.097 83 F CA 2.312 60.371 58.000 0.100 0.000 1.264 83 F CB -1.000 38.030 39.000 0.051 0.000 1.001 83 F HN 0.691 nan 8.300 nan 0.000 0.479 84 T N 0.546 115.155 114.554 0.092 0.000 2.570 84 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 84 T C 1.398 176.201 174.700 0.172 0.000 1.071 84 T CA 1.975 64.121 62.100 0.076 0.000 1.172 84 T CB -0.725 68.290 68.868 0.245 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.421 85 D N 1.443 121.957 120.400 0.190 0.000 2.126 85 D HA -0.116 4.524 4.640 -0.000 0.000 0.190 85 D C 2.347 178.734 176.300 0.145 0.000 1.001 85 D CA 1.546 55.656 54.000 0.183 0.000 0.841 85 D CB -0.703 40.154 40.800 0.095 0.000 0.949 85 D HN 0.444 nan 8.370 nan 0.000 0.446 86 A N 0.050 122.905 122.820 0.060 0.000 1.883 86 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 86 A C 2.155 179.758 177.584 0.031 0.000 1.186 86 A CA 1.457 53.535 52.037 0.069 0.000 0.624 86 A CB -1.132 17.928 19.000 0.100 0.000 0.822 86 A HN 0.288 nan 8.150 nan 0.000 0.444 87 F N -0.312 119.394 119.950 -0.407 0.000 2.043 87 F HA -0.216 4.311 4.527 0.000 0.000 0.297 87 F C 2.023 177.636 175.800 -0.311 0.000 1.121 87 F CA 2.120 59.796 58.000 -0.540 0.000 1.199 87 F CB -0.575 37.826 39.000 -0.999 0.000 0.968 87 F HN 0.226 nan 8.300 nan 0.000 0.478 88 F N -0.750 119.192 119.950 -0.013 0.000 2.161 88 F HA -0.224 4.303 4.527 0.000 0.000 0.300 88 F C 2.308 178.050 175.800 -0.097 0.000 1.089 88 F CA 1.503 59.467 58.000 -0.059 0.000 1.282 88 F CB -0.897 38.163 39.000 0.100 0.000 1.010 88 F HN 0.135 nan 8.300 nan 0.000 0.485 89 F N 0.631 120.586 119.950 0.008 0.000 2.095 89 F HA -0.281 4.246 4.527 0.000 0.000 0.298 89 F C 2.692 178.386 175.800 -0.176 0.000 1.104 89 F CA 1.655 59.599 58.000 -0.094 0.000 1.232 89 F CB -1.084 37.811 39.000 -0.175 0.000 0.987 89 F HN -0.044 nan 8.300 nan 0.000 0.475 90 S N 0.015 115.505 115.700 -0.350 0.000 2.370 90 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 90 S C 2.312 176.609 174.600 -0.506 0.000 1.033 90 S CA 2.118 60.068 58.200 -0.416 0.000 1.011 90 S CB -1.243 61.849 63.200 -0.179 0.000 0.852 90 S HN 0.475 nan 8.310 nan 0.000 0.457 91 V N 0.837 120.436 119.914 -0.524 0.000 2.270 91 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 91 V C 2.357 178.280 176.094 -0.286 0.000 1.043 91 V CA 2.025 64.081 62.300 -0.407 0.000 1.014 91 V CB -1.460 30.131 31.823 -0.388 0.000 0.645 91 V HN 0.624 nan 8.190 nan 0.000 0.447 92 Q N 0.101 119.743 119.800 -0.263 0.000 2.197 92 Q HA -0.208 4.132 4.340 -0.000 0.000 0.207 92 Q C 2.351 178.140 176.000 -0.350 0.000 0.984 92 Q CA 2.226 57.867 55.803 -0.270 0.000 0.869 92 Q CB -0.670 27.966 28.738 -0.170 0.000 0.906 92 Q HN 0.724 nan 8.270 nan 0.000 0.426 93 T N 0.606 114.853 114.554 -0.513 0.000 2.809 93 T HA -0.023 4.327 4.350 -0.000 0.000 0.260 93 T C 1.669 176.163 174.700 -0.344 0.000 1.039 93 T CA 0.756 62.554 62.100 -0.503 0.000 1.141 93 T CB -0.049 68.348 68.868 -0.785 0.000 0.869 93 T HN 0.251 nan 8.240 nan 0.000 0.437 94 M N 0.361 119.750 119.600 -0.351 0.000 2.254 94 M HA 0.132 4.612 4.480 -0.000 0.000 0.265 94 M C 1.993 178.191 176.300 -0.169 0.000 1.066 94 M CA 1.337 56.471 55.300 -0.278 0.000 1.123 94 M CB -0.138 32.275 32.600 -0.311 0.000 1.388 94 M HN 0.282 nan 8.290 nan 0.000 0.425 95 A N 0.075 122.806 122.820 -0.148 0.000 2.251 95 A HA 0.062 4.382 4.320 -0.000 0.000 0.209 95 A C 1.157 178.658 177.584 -0.138 0.000 1.187 95 A CA 1.131 53.103 52.037 -0.108 0.000 0.823 95 A CB -0.932 18.023 19.000 -0.075 0.000 0.846 95 A HN 0.791 nan 8.150 nan 0.000 0.486 96 T N -2.673 111.779 114.554 -0.170 0.000 4.146 96 T HA -0.239 4.111 4.350 -0.000 0.000 0.336 96 T C 0.783 175.377 174.700 -0.176 0.000 0.762 96 T CA 1.396 63.399 62.100 -0.161 0.000 1.914 96 T CB -2.939 65.859 68.868 -0.117 0.000 1.897 96 T HN 0.540 nan 8.240 nan 0.000 0.862 97 I N 0.829 121.254 120.570 -0.243 0.000 2.315 97 I HA 0.189 4.359 4.170 -0.000 0.000 0.248 97 I C 2.348 178.276 176.117 -0.315 0.000 1.117 97 I CA 0.701 61.799 61.300 -0.338 0.000 1.404 97 I CB -0.986 36.666 38.000 -0.579 0.000 1.071 97 I HN 0.807 nan 8.210 nan 0.000 0.419 98 G N 0.889 109.530 108.800 -0.266 0.000 2.386 98 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.295 98 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.295 98 G C 0.381 175.253 174.900 -0.046 0.000 0.979 98 G CA 0.403 45.424 45.100 -0.131 0.000 1.193 98 G HN 0.433 nan 8.290 nan 0.000 0.508 99 Y N -0.310 119.990 120.300 0.000 0.000 2.040 99 Y HA -0.017 4.533 4.550 0.000 0.000 0.275 99 Y C 2.729 178.638 175.900 0.014 0.000 1.171 99 Y CA 1.745 59.848 58.100 0.006 0.000 1.123 99 Y CB 0.081 38.545 38.460 0.006 0.000 0.963 99 Y HN 1.061 nan 8.280 nan 0.000 0.493 100 G N -2.225 106.702 108.800 0.210 0.000 2.318 100 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.172 100 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.172 100 G C 1.077 176.029 174.900 0.087 0.000 1.002 100 G CA 0.141 45.315 45.100 0.123 0.000 0.697 100 G HN 0.074 nan 8.290 nan 0.000 0.483 101 K N 0.278 120.733 120.400 0.092 0.000 1.975 101 K HA 0.202 4.522 4.320 -0.000 0.000 0.210 101 K C 1.418 178.032 176.600 0.023 0.000 1.041 101 K CA 0.665 56.975 56.287 0.038 0.000 0.942 101 K CB -0.615 31.897 32.500 0.019 0.000 0.729 101 K HN 0.483 nan 8.250 nan 0.000 0.439 102 L N 2.450 123.707 121.223 0.056 0.000 2.360 102 L HA 0.273 4.613 4.340 -0.000 0.000 0.276 102 L C 0.225 177.085 176.870 -0.016 0.000 1.121 102 L CA 0.026 54.837 54.840 -0.048 0.000 0.845 102 L CB 0.162 42.242 42.059 0.035 0.000 1.143 102 L HN 0.077 nan 8.230 nan 0.000 0.452 103 I N 3.748 124.194 120.570 -0.207 0.000 2.894 103 I HA 0.421 4.591 4.170 -0.000 0.000 0.302 103 I C -2.355 173.628 176.117 -0.223 0.000 1.188 103 I CA -2.198 59.058 61.300 -0.072 0.000 1.014 103 I CB 2.873 40.863 38.000 -0.017 0.000 1.242 103 I HN 0.389 nan 8.210 nan 0.000 0.430 104 P HA 0.279 nan 4.420 nan 0.000 0.272 104 P C -0.979 176.304 177.300 -0.029 0.000 1.223 104 P CA 0.169 63.254 63.100 -0.025 0.000 0.784 104 P CB 1.052 32.834 31.700 0.136 0.000 0.923 105 I N 0.756 121.316 120.570 -0.017 0.000 2.500 105 I HA 0.506 4.676 4.170 -0.000 0.000 0.286 105 I C 0.391 176.525 176.117 0.027 0.000 1.063 105 I CA -0.209 61.088 61.300 -0.004 0.000 1.062 105 I CB 1.586 39.569 38.000 -0.029 0.000 1.223 105 I HN 0.670 nan 8.210 nan 0.000 0.435 106 G N 6.641 115.460 108.800 0.032 0.000 2.758 106 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 106 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 106 G C -2.634 172.298 174.900 0.054 0.000 1.389 106 G CA -0.924 44.199 45.100 0.038 0.000 0.845 106 G HN 0.447 nan 8.290 nan 0.000 0.572 107 P HA -0.068 nan 4.420 nan 0.000 0.215 107 P C 2.409 179.748 177.300 0.066 0.000 1.157 107 P CA 1.651 64.782 63.100 0.051 0.000 0.868 107 P CB 0.002 31.724 31.700 0.037 0.000 0.788 108 L N -0.979 120.282 121.223 0.063 0.000 1.989 108 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 108 L C 2.547 179.489 176.870 0.120 0.000 1.071 108 L CA 1.892 56.774 54.840 0.070 0.000 0.749 108 L CB -1.578 40.515 42.059 0.056 0.000 0.890 108 L HN -0.037 nan 8.230 nan 0.000 0.431 109 A N 0.688 123.605 122.820 0.160 0.000 1.859 109 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 109 A C 2.105 179.882 177.584 0.321 0.000 1.198 109 A CA 2.312 54.521 52.037 0.287 0.000 0.629 109 A CB -0.795 18.318 19.000 0.189 0.000 0.830 109 A HN 0.520 nan 8.150 nan 0.000 0.446 110 N N -0.659 118.159 118.700 0.198 0.000 2.142 110 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 110 N C 1.797 177.399 175.510 0.153 0.000 1.023 110 N CA 1.864 55.018 53.050 0.174 0.000 0.852 110 N CB -0.676 37.877 38.487 0.111 0.000 0.998 110 N HN 0.548 nan 8.380 nan 0.000 0.424 111 T N 2.748 117.373 114.554 0.119 0.000 2.652 111 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 111 T C 2.195 176.964 174.700 0.114 0.000 1.039 111 T CA 0.729 62.884 62.100 0.091 0.000 1.153 111 T CB -0.453 68.452 68.868 0.061 0.000 0.863 111 T HN 0.154 nan 8.240 nan 0.000 0.428 112 L N 0.740 122.037 121.223 0.124 0.000 2.081 112 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 112 L C 2.646 179.670 176.870 0.257 0.000 1.080 112 L CA 1.090 56.011 54.840 0.135 0.000 0.754 112 L CB -0.739 41.264 42.059 -0.094 0.000 0.893 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 V N -0.357 119.731 119.914 0.290 0.000 2.237 113 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 113 V C 2.694 178.840 176.094 0.087 0.000 1.046 113 V CA 2.456 64.887 62.300 0.217 0.000 1.007 113 V CB -1.013 30.935 31.823 0.208 0.000 0.638 113 V HN 0.680 nan 8.190 nan 0.000 0.445 114 T N -1.547 113.059 114.554 0.086 0.000 2.977 114 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 114 T C 1.754 176.483 174.700 0.047 0.000 1.105 114 T CA 1.658 63.787 62.100 0.048 0.000 1.116 114 T CB -0.257 68.640 68.868 0.048 0.000 0.878 114 T HN 0.265 nan 8.240 nan 0.000 0.509 115 L N 0.483 121.760 121.223 0.090 0.000 2.102 115 L HA 0.279 4.619 4.340 -0.000 0.000 0.202 115 L C 2.707 179.640 176.870 0.105 0.000 1.076 115 L CA 1.672 56.587 54.840 0.126 0.000 0.761 115 L CB -0.501 41.676 42.059 0.196 0.000 0.921 115 L HN 0.304 nan 8.230 nan 0.000 0.444 116 E N -0.450 119.748 120.200 -0.003 0.000 2.023 116 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 116 E C 2.122 178.566 176.600 -0.260 0.000 1.003 116 E CA 1.483 57.601 56.400 -0.470 0.000 0.809 116 E CB -0.254 28.966 29.700 -0.799 0.000 0.755 116 E HN 0.545 nan 8.360 nan 0.000 0.449 117 A N 1.182 123.903 122.820 -0.165 0.000 1.873 117 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 117 A C 2.248 179.787 177.584 -0.076 0.000 1.269 117 A CA 2.201 54.169 52.037 -0.114 0.000 0.671 117 A CB -1.386 17.573 19.000 -0.069 0.000 0.842 117 A HN 0.454 nan 8.150 nan 0.000 0.460 118 L N -0.364 120.838 121.223 -0.036 0.000 2.010 118 L HA -0.278 4.062 4.340 -0.000 0.000 0.219 118 L C 2.575 179.439 176.870 -0.009 0.000 1.077 118 L CA 2.708 57.541 54.840 -0.012 0.000 0.773 118 L CB -0.953 41.113 42.059 0.013 0.000 0.892 118 L HN 0.543 nan 8.230 nan 0.000 0.436 119 C N 0.157 119.455 119.300 -0.003 0.000 2.393 119 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 119 C C 2.826 177.805 174.990 -0.019 0.000 1.215 119 C CA 0.935 59.962 59.018 0.015 0.000 1.743 119 C CB -1.983 25.789 27.740 0.052 0.000 2.044 119 C HN 0.841 nan 8.230 nan 0.000 0.464 120 G N 0.055 108.810 108.800 -0.076 0.000 2.514 120 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 120 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 120 G C 1.990 176.867 174.900 -0.039 0.000 1.198 120 G CA 2.738 47.798 45.100 -0.067 0.000 0.780 120 G HN 0.563 nan 8.290 nan 0.000 0.565 121 M N 0.541 120.118 119.600 -0.039 0.000 2.117 121 M HA 0.287 4.767 4.480 -0.000 0.000 0.262 121 M C 2.750 179.044 176.300 -0.010 0.000 1.065 121 M CA 1.757 57.041 55.300 -0.027 0.000 1.114 121 M CB -1.474 31.110 32.600 -0.027 0.000 1.361 121 M HN 0.262 nan 8.290 nan 0.000 0.408 122 L N 0.182 121.405 121.223 -0.000 0.000 2.013 122 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 122 L C 2.961 179.845 176.870 0.022 0.000 1.073 122 L CA 1.688 56.537 54.840 0.014 0.000 0.753 122 L CB -1.573 40.500 42.059 0.023 0.000 0.890 122 L HN 0.603 nan 8.230 nan 0.000 0.432 123 G N 0.308 109.121 108.800 0.022 0.000 2.476 123 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 123 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 123 G C 1.600 176.510 174.900 0.017 0.000 1.164 123 G CA 0.999 46.116 45.100 0.028 0.000 0.768 123 G HN 0.244 nan 8.290 nan 0.000 0.560 124 L N 1.333 122.555 121.223 -0.003 0.000 2.012 124 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 124 L C 3.156 180.036 176.870 0.016 0.000 1.073 124 L CA 2.361 57.196 54.840 -0.008 0.000 0.748 124 L CB -0.641 41.403 42.059 -0.024 0.000 0.891 124 L HN 0.258 nan 8.230 nan 0.000 0.431 125 A N -1.352 121.478 122.820 0.016 0.000 1.908 125 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 125 A C 2.252 179.864 177.584 0.046 0.000 1.181 125 A CA 2.169 54.220 52.037 0.023 0.000 0.627 125 A CB -1.089 17.920 19.000 0.015 0.000 0.818 125 A HN 0.330 nan 8.150 nan 0.000 0.445 126 V N -0.442 119.506 119.914 0.057 0.000 2.379 126 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 126 V C 3.036 179.204 176.094 0.123 0.000 1.044 126 V CA 1.719 64.072 62.300 0.087 0.000 1.036 126 V CB -1.166 30.709 31.823 0.087 0.000 0.664 126 V HN 0.619 nan 8.190 nan 0.000 0.453 127 A N 0.255 123.137 122.820 0.104 0.000 1.858 127 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 127 A C 2.466 180.161 177.584 0.186 0.000 1.190 127 A CA 2.261 54.383 52.037 0.141 0.000 0.617 127 A CB -0.981 18.056 19.000 0.063 0.000 0.827 127 A HN 0.561 nan 8.150 nan 0.000 0.443 128 A N -0.021 122.872 122.820 0.122 0.000 1.869 128 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 128 A C 2.467 180.156 177.584 0.175 0.000 1.203 128 A CA 2.694 54.805 52.037 0.124 0.000 0.638 128 A CB -1.270 17.770 19.000 0.068 0.000 0.831 128 A HN 0.588 nan 8.150 nan 0.000 0.450 129 S N 0.219 116.005 115.700 0.144 0.000 2.359 129 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 129 S C 1.863 176.605 174.600 0.237 0.000 1.039 129 S CA 1.681 59.977 58.200 0.160 0.000 1.042 129 S CB -0.748 62.520 63.200 0.112 0.000 0.915 129 S HN 0.468 nan 8.310 nan 0.000 0.439 130 L N 1.375 122.740 121.223 0.236 0.000 1.956 130 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 130 L C 2.452 179.408 176.870 0.144 0.000 1.073 130 L CA 1.169 56.136 54.840 0.211 0.000 0.762 130 L CB -0.850 41.413 42.059 0.341 0.000 0.889 130 L HN 0.270 nan 8.230 nan 0.000 0.433 131 I N -0.539 120.193 120.570 0.271 0.000 2.074 131 I HA -0.435 3.735 4.170 -0.000 0.000 0.238 131 I C 2.580 178.870 176.117 0.288 0.000 1.037 131 I CA 2.255 63.735 61.300 0.300 0.000 1.301 131 I CB -1.359 36.806 38.000 0.275 0.000 1.016 131 I HN 0.332 nan 8.210 nan 0.000 0.400 132 Y N 1.795 122.188 120.300 0.155 0.000 2.165 132 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 132 Y C 2.643 178.633 175.900 0.150 0.000 1.155 132 Y CA 2.300 60.501 58.100 0.167 0.000 1.164 132 Y CB -0.258 38.270 38.460 0.114 0.000 0.978 132 Y HN 0.160 nan 8.280 nan 0.000 0.513 133 A N 1.410 124.442 122.820 0.354 0.000 1.883 133 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 133 A C 2.251 179.818 177.584 -0.028 0.000 1.186 133 A CA 2.198 54.354 52.037 0.198 0.000 0.624 133 A CB -0.708 18.412 19.000 0.200 0.000 0.822 133 A HN 0.679 nan 8.150 nan 0.000 0.444 134 R N -2.513 117.935 120.500 -0.086 0.000 2.153 134 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 134 R C 1.934 178.252 176.300 0.029 0.000 1.072 134 R CA 1.223 57.207 56.100 -0.194 0.000 0.990 134 R CB -0.544 29.413 30.300 -0.572 0.000 0.889 134 R HN 0.418 nan 8.270 nan 0.000 0.452 135 F N 3.394 123.345 119.950 0.001 0.000 2.206 135 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 135 F C 1.123 176.822 175.800 -0.167 0.000 1.090 135 F CA 1.310 59.327 58.000 0.028 0.000 1.323 135 F CB -0.018 38.989 39.000 0.011 0.000 1.028 135 F HN -0.044 nan 8.300 nan 0.000 0.492 136 T N 0.486 114.861 114.554 -0.298 0.000 4.309 136 T HA 0.334 4.684 4.350 -0.000 0.000 0.242 136 T C -0.084 174.407 174.700 -0.347 0.000 1.142 136 T CA -0.445 61.395 62.100 -0.434 0.000 1.042 136 T CB -0.931 67.515 68.868 -0.704 0.000 1.366 136 T HN 0.134 nan 8.240 nan 0.000 0.942 137 R N 1.808 122.086 120.500 -0.369 0.000 2.476 137 R HA 0.542 4.882 4.340 -0.000 0.000 0.305 137 R C -2.760 173.251 176.300 -0.482 0.000 0.965 137 R CA -1.647 54.242 56.100 -0.351 0.000 0.867 137 R CB 1.349 31.492 30.300 -0.262 0.000 1.176 137 R HN 0.304 nan 8.270 nan 0.000 0.447 138 P HA 0.334 nan 4.420 nan 0.000 0.281 138 P C -0.916 175.996 177.300 -0.646 0.000 1.281 138 P CA -0.632 61.775 63.100 -1.156 0.000 0.811 138 P CB 1.016 31.851 31.700 -1.443 0.000 1.154 139 T N -2.797 111.446 114.554 -0.518 0.000 2.937 139 T HA 0.682 5.032 4.350 -0.000 0.000 0.297 139 T C -0.302 174.420 174.700 0.036 0.000 0.991 139 T CA -0.906 61.091 62.100 -0.171 0.000 0.990 139 T CB 0.986 69.789 68.868 -0.107 0.000 0.991 139 T HN 0.478 nan 8.240 nan 0.000 0.440 140 A N 2.120 125.025 122.820 0.141 0.000 2.580 140 A HA 0.475 4.795 4.320 -0.000 0.000 0.244 140 A C 1.461 179.160 177.584 0.193 0.000 1.045 140 A CA 0.131 52.350 52.037 0.305 0.000 0.761 140 A CB -0.422 18.793 19.000 0.359 0.000 0.962 140 A HN 1.369 nan 8.150 nan 0.000 0.512 141 G N 2.253 111.188 108.800 0.225 0.000 3.318 141 G HA2 0.359 4.319 3.960 -0.000 0.000 0.230 141 G HA3 0.359 4.319 3.960 -0.000 0.000 0.230 141 G C 0.175 175.069 174.900 -0.009 0.000 1.317 141 G CA 0.020 45.180 45.100 0.099 0.000 1.197 141 G HN 0.640 nan 8.290 nan 0.000 0.514 142 V N 0.761 120.648 119.914 -0.044 0.000 2.465 142 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 142 V C -0.023 175.940 176.094 -0.218 0.000 1.045 142 V CA -0.874 61.289 62.300 -0.229 0.000 0.938 142 V CB 1.555 33.073 31.823 -0.509 0.000 0.986 142 V HN 0.241 nan 8.190 nan 0.000 0.467 143 L N 5.572 126.610 121.223 -0.308 0.000 2.322 143 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 143 L C -0.949 175.794 176.870 -0.211 0.000 1.014 143 L CA 0.109 54.843 54.840 -0.178 0.000 0.815 143 L CB 1.241 43.156 42.059 -0.239 0.000 1.247 143 L HN 0.437 nan 8.230 nan 0.000 0.421 144 F N 2.489 122.440 119.950 0.001 0.000 2.420 144 F HA 0.445 4.972 4.527 -0.000 0.000 0.342 144 F C 0.797 176.716 175.800 0.199 0.000 1.113 144 F CA -0.523 57.468 58.000 -0.016 0.000 1.059 144 F CB 1.446 40.154 39.000 -0.487 0.000 1.128 144 F HN 0.601 nan 8.300 nan 0.000 0.475 145 S N 0.568 116.430 115.700 0.270 0.000 2.563 145 S HA -0.037 4.433 4.470 -0.000 0.000 0.294 145 S C 1.195 176.065 174.600 0.450 0.000 1.279 145 S CA -0.132 58.101 58.200 0.054 0.000 1.069 145 S CB 0.641 63.619 63.200 -0.369 0.000 0.828 145 S HN 0.802 nan 8.310 nan 0.000 0.497 146 S N 2.623 118.691 115.700 0.614 0.000 2.442 146 S HA -0.033 4.437 4.470 -0.000 0.000 0.236 146 S C 0.742 175.605 174.600 0.439 0.000 1.007 146 S CA 0.307 58.763 58.200 0.426 0.000 0.965 146 S CB -0.315 62.947 63.200 0.104 0.000 0.773 146 S HN 0.721 nan 8.310 nan 0.000 0.504 147 R N 0.024 120.680 120.500 0.261 0.000 2.888 147 R HA 0.646 4.986 4.340 -0.000 0.000 0.266 147 R C -0.393 175.746 176.300 -0.268 0.000 1.020 147 R CA -0.647 55.435 56.100 -0.029 0.000 0.963 147 R CB 1.283 31.538 30.300 -0.075 0.000 1.197 147 R HN 0.311 nan 8.270 nan 0.000 0.481 148 M N 0.631 119.908 119.600 -0.538 0.000 2.706 148 M HA 0.608 5.088 4.480 -0.000 0.000 0.304 148 M C 0.031 176.044 176.300 -0.478 0.000 1.217 148 M CA -1.244 53.759 55.300 -0.496 0.000 0.922 148 M CB 1.970 34.154 32.600 -0.693 0.000 1.637 148 M HN 0.395 nan 8.290 nan 0.000 0.492 149 V N -0.494 119.143 119.914 -0.462 0.000 2.971 149 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 149 V C -1.384 174.424 176.094 -0.476 0.000 1.130 149 V CA -0.759 61.229 62.300 -0.519 0.000 0.964 149 V CB 2.236 33.697 31.823 -0.603 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.537 124.781 120.570 -0.543 0.000 2.355 150 I HA 0.757 4.927 4.170 -0.000 0.000 0.288 150 I C 0.022 175.978 176.117 -0.268 0.000 0.999 150 I CA -0.073 60.953 61.300 -0.456 0.000 1.163 150 I CB 1.674 39.219 38.000 -0.758 0.000 1.316 150 I HN 1.067 nan 8.210 nan 0.000 0.454 151 S N 3.396 118.996 115.700 -0.167 0.000 2.588 151 S HA 0.417 4.887 4.470 -0.000 0.000 0.269 151 S C -1.380 173.250 174.600 0.051 0.000 1.157 151 S CA -1.052 57.084 58.200 -0.106 0.000 0.824 151 S CB 2.030 65.042 63.200 -0.314 0.000 1.126 151 S HN 0.411 nan 8.310 nan 0.000 0.464 152 D N 1.406 121.879 120.400 0.121 0.000 2.371 152 D HA 0.483 5.123 4.640 -0.000 0.000 0.256 152 D C -0.928 175.512 176.300 0.234 0.000 1.193 152 D CA 0.607 54.696 54.000 0.149 0.000 0.881 152 D CB 0.186 41.053 40.800 0.113 0.000 1.143 152 D HN 0.457 nan 8.370 nan 0.000 0.473 153 F N 1.225 121.205 119.950 0.051 0.000 2.540 153 F HA 0.267 4.794 4.527 -0.000 0.000 0.317 153 F C 0.500 176.316 175.800 0.027 0.000 1.104 153 F CA -0.960 57.069 58.000 0.050 0.000 0.913 153 F CB 1.462 40.495 39.000 0.054 0.000 1.170 153 F HN 0.352 nan 8.300 nan 0.000 0.450 154 E N 4.216 123.976 120.200 -0.735 0.000 2.238 154 E HA -0.200 4.150 4.350 -0.000 0.000 0.219 154 E C 0.926 177.428 176.600 -0.165 0.000 1.275 154 E CA 1.348 57.438 56.400 -0.518 0.000 0.714 154 E CB -1.206 28.124 29.700 -0.616 0.000 1.154 154 E HN 1.437 nan 8.360 nan 0.000 0.363 155 G N -2.149 106.594 108.800 -0.096 0.000 2.155 155 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 155 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 155 G C 0.109 175.012 174.900 0.005 0.000 0.983 155 G CA 0.873 45.953 45.100 -0.034 0.000 0.676 155 G HN 0.927 nan 8.290 nan 0.000 0.528 156 K N -0.309 120.111 120.400 0.033 0.000 2.501 156 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 156 K C -3.124 173.519 176.600 0.071 0.000 0.934 156 K CA -1.248 55.066 56.287 0.045 0.000 0.797 156 K CB 1.685 34.197 32.500 0.020 0.000 1.270 156 K HN 0.071 nan 8.250 nan 0.000 0.431 157 P HA 0.223 nan 4.420 nan 0.000 0.265 157 P C -0.589 176.730 177.300 0.031 0.000 1.193 157 P CA 0.192 63.327 63.100 0.057 0.000 0.765 157 P CB 0.754 32.491 31.700 0.062 0.000 0.823 158 T N 3.657 118.225 114.554 0.022 0.000 2.841 158 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 158 T C -0.443 174.210 174.700 -0.078 0.000 0.991 158 T CA -0.554 61.536 62.100 -0.016 0.000 0.966 158 T CB 0.821 69.702 68.868 0.022 0.000 0.962 158 T HN 0.143 nan 8.240 nan 0.000 0.438 159 L N 5.675 126.851 121.223 -0.080 0.000 2.367 159 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 159 L C -0.319 176.484 176.870 -0.112 0.000 1.129 159 L CA 0.374 55.118 54.840 -0.160 0.000 0.839 159 L CB -0.125 41.848 42.059 -0.143 0.000 1.133 159 L HN 0.706 nan 8.230 nan 0.000 0.453 160 M N 4.751 124.269 119.600 -0.137 0.000 2.575 160 M HA 0.734 5.214 4.480 -0.000 0.000 0.284 160 M C -1.159 175.144 176.300 0.004 0.000 1.253 160 M CA -0.882 54.382 55.300 -0.061 0.000 0.861 160 M CB 2.336 34.926 32.600 -0.018 0.000 1.733 160 M HN 0.581 nan 8.290 nan 0.000 0.462 161 M N 0.421 119.992 119.600 -0.049 0.000 2.843 161 M HA 0.855 5.335 4.480 -0.000 0.000 0.273 161 M C -1.457 174.629 176.300 -0.357 0.000 1.286 161 M CA -0.585 54.653 55.300 -0.103 0.000 0.807 161 M CB 1.988 34.558 32.600 -0.049 0.000 1.684 161 M HN 0.757 nan 8.290 nan 0.000 0.458 162 R N 0.102 120.302 120.500 -0.500 0.000 2.668 162 R HA 0.891 5.231 4.340 -0.000 0.000 0.272 162 R C -1.992 174.248 176.300 -0.100 0.000 1.019 162 R CA -0.929 54.925 56.100 -0.409 0.000 0.894 162 R CB 1.263 31.204 30.300 -0.598 0.000 1.228 162 R HN 0.772 nan 8.270 nan 0.000 0.460 163 L N 1.468 122.647 121.223 -0.073 0.000 2.325 163 L HA 0.817 5.157 4.340 -0.000 0.000 0.278 163 L C -0.280 176.636 176.870 0.077 0.000 1.023 163 L CA -0.964 53.799 54.840 -0.128 0.000 0.811 163 L CB 2.044 43.801 42.059 -0.503 0.000 1.249 163 L HN 0.886 nan 8.230 nan 0.000 0.431 164 A N 1.879 124.544 122.820 -0.257 0.000 2.343 164 A HA 0.515 4.835 4.320 -0.000 0.000 0.316 164 A C -0.747 176.679 177.584 -0.262 0.000 1.104 164 A CA -0.623 51.194 52.037 -0.368 0.000 0.768 164 A CB 1.093 19.436 19.000 -1.096 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.343 120.876 118.700 -0.278 0.000 2.475 165 N HA 0.152 4.892 4.740 -0.000 0.000 0.267 165 N C 0.291 175.633 175.510 -0.280 0.000 1.169 165 N CA -0.145 52.680 53.050 -0.375 0.000 0.947 165 N CB 0.516 38.554 38.487 -0.748 0.000 1.061 165 N HN 0.607 nan 8.380 nan 0.000 0.466 166 L N 2.254 123.367 121.223 -0.184 0.000 2.592 166 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 166 L C 0.671 177.482 176.870 -0.099 0.000 1.127 166 L CA 0.267 55.020 54.840 -0.145 0.000 0.884 166 L CB 0.030 42.027 42.059 -0.104 0.000 1.065 166 L HN 0.405 nan 8.230 nan 0.000 0.457 167 R N -1.182 119.267 120.500 -0.085 0.000 2.892 167 R HA 0.343 4.683 4.340 -0.000 0.000 0.265 167 R C 0.693 176.938 176.300 -0.090 0.000 1.025 167 R CA -0.839 55.228 56.100 -0.056 0.000 0.982 167 R CB 1.460 31.768 30.300 0.014 0.000 1.185 167 R HN -0.196 nan 8.270 nan 0.000 0.484 168 I N 0.262 120.787 120.570 -0.076 0.000 2.394 168 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 168 I C 0.323 176.385 176.117 -0.092 0.000 1.136 168 I CA 1.045 62.295 61.300 -0.083 0.000 1.425 168 I CB -0.554 37.407 38.000 -0.065 0.000 1.079 168 I HN 0.470 nan 8.210 nan 0.000 0.425 169 E N 1.735 121.896 120.200 -0.065 0.000 2.408 169 E HA 0.167 4.517 4.350 -0.000 0.000 0.259 169 E C -0.051 176.440 176.600 -0.182 0.000 1.110 169 E CA 0.051 56.411 56.400 -0.067 0.000 0.929 169 E CB 0.196 29.919 29.700 0.039 0.000 0.971 169 E HN 0.307 nan 8.360 nan 0.000 0.438 170 Q N 1.145 120.829 119.800 -0.192 0.000 2.215 170 Q HA 0.547 4.887 4.340 -0.000 0.000 0.256 170 Q C -0.287 175.556 176.000 -0.261 0.000 0.972 170 Q CA -0.667 55.001 55.803 -0.226 0.000 0.889 170 Q CB 1.689 30.352 28.738 -0.124 0.000 1.281 170 Q HN 0.440 nan 8.270 nan 0.000 0.456 171 I N 2.684 123.157 120.570 -0.161 0.000 2.378 171 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 171 I C -0.031 176.168 176.117 0.136 0.000 0.992 171 I CA -0.946 60.362 61.300 0.014 0.000 1.154 171 I CB 1.065 39.217 38.000 0.252 0.000 1.315 171 I HN 0.548 nan 8.210 nan 0.000 0.448 172 I N 2.762 123.421 120.570 0.148 0.000 2.498 172 I HA 0.365 4.535 4.170 -0.000 0.000 0.301 172 I C 0.576 176.757 176.117 0.106 0.000 0.984 172 I CA -0.506 60.860 61.300 0.111 0.000 1.204 172 I CB 1.374 39.423 38.000 0.081 0.000 1.362 172 I HN 0.855 nan 8.210 nan 0.000 0.471 173 E N 2.345 122.578 120.200 0.055 0.000 2.199 173 E HA -0.275 4.075 4.350 -0.000 0.000 0.208 173 E C -0.396 176.228 176.600 0.041 0.000 1.310 173 E CA 0.441 56.861 56.400 0.034 0.000 0.709 173 E CB -1.828 27.887 29.700 0.024 0.000 1.127 173 E HN 0.937 nan 8.360 nan 0.000 0.354 174 A N 1.842 124.704 122.820 0.071 0.000 2.407 174 A HA 0.488 4.808 4.320 -0.000 0.000 0.248 174 A C 0.151 177.773 177.584 0.063 0.000 1.082 174 A CA 0.446 52.503 52.037 0.033 0.000 0.785 174 A CB 0.583 19.766 19.000 0.305 0.000 1.020 174 A HN 0.629 nan 8.150 nan 0.000 0.489 175 D N -1.133 119.225 120.400 -0.069 0.000 2.609 175 D HA 0.519 5.159 4.640 -0.000 0.000 0.239 175 D C -1.361 174.890 176.300 -0.083 0.000 1.229 175 D CA -0.513 53.534 54.000 0.078 0.000 0.808 175 D CB 1.364 42.177 40.800 0.021 0.000 1.448 175 D HN 0.689 nan 8.370 nan 0.000 0.433 176 V N 0.151 120.005 119.914 -0.100 0.000 2.925 176 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 176 V C -1.630 174.343 176.094 -0.202 0.000 1.104 176 V CA -0.447 61.777 62.300 -0.127 0.000 0.954 176 V CB 2.093 33.744 31.823 -0.286 0.000 1.022 176 V HN 0.737 nan 8.190 nan 0.000 0.427 177 H N 5.538 124.625 119.070 0.028 0.000 2.489 177 H HA 0.477 5.033 4.556 -0.000 0.000 0.343 177 H C -1.242 174.123 175.328 0.062 0.000 1.086 177 H CA -0.609 55.467 56.048 0.046 0.000 1.198 177 H CB 2.217 32.013 29.762 0.055 0.000 1.490 177 H HN 0.387 nan 8.280 nan 0.000 0.504 178 L N 4.943 126.260 121.223 0.156 0.000 2.283 178 L HA 0.255 4.595 4.340 -0.000 0.000 0.281 178 L C -0.936 176.019 176.870 0.141 0.000 1.033 178 L CA -0.623 54.300 54.840 0.139 0.000 0.848 178 L CB 0.705 42.812 42.059 0.081 0.000 1.226 178 L HN 0.305 nan 8.230 nan 0.000 0.429 179 V N 5.892 125.892 119.914 0.144 0.000 2.384 179 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 179 V C -0.122 175.970 176.094 -0.003 0.000 1.020 179 V CA -0.827 61.529 62.300 0.092 0.000 0.850 179 V CB 1.664 33.548 31.823 0.103 0.000 0.987 179 V HN 0.628 nan 8.190 nan 0.000 0.436 180 L N 7.664 128.858 121.223 -0.048 0.000 2.319 180 L HA 0.592 4.932 4.340 -0.000 0.000 0.280 180 L C -0.390 176.295 176.870 -0.309 0.000 1.099 180 L CA 0.588 55.238 54.840 -0.316 0.000 0.828 180 L CB 1.196 43.115 42.059 -0.233 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.476 126.107 119.914 -0.471 0.000 2.448 181 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 181 V C -0.118 175.792 176.094 -0.307 0.000 1.025 181 V CA -0.564 61.456 62.300 -0.468 0.000 0.859 181 V CB 1.353 32.746 31.823 -0.716 0.000 0.988 181 V HN 1.011 nan 8.190 nan 0.000 0.431 182 R N 2.131 122.528 120.500 -0.172 0.000 2.716 182 R HA 0.677 5.017 4.340 -0.000 0.000 0.271 182 R C -1.170 175.076 176.300 -0.090 0.000 1.028 182 R CA -0.697 55.337 56.100 -0.110 0.000 0.883 182 R CB 1.572 31.811 30.300 -0.102 0.000 1.250 182 R HN 0.439 nan 8.270 nan 0.000 0.465 183 S N 0.513 116.155 115.700 -0.097 0.000 2.562 183 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 183 S C -0.684 173.777 174.600 -0.231 0.000 1.281 183 S CA -0.705 57.398 58.200 -0.163 0.000 1.045 183 S CB 0.926 64.059 63.200 -0.113 0.000 0.962 183 S HN 0.507 nan 8.310 nan 0.000 0.503 184 E N 0.818 120.741 120.200 -0.462 0.000 2.433 184 E HA 0.484 4.834 4.350 -0.000 0.000 0.273 184 E C -1.253 175.051 176.600 -0.495 0.000 0.950 184 E CA -0.878 55.236 56.400 -0.477 0.000 0.796 184 E CB 1.324 30.691 29.700 -0.555 0.000 1.330 184 E HN 0.267 nan 8.360 nan 0.000 0.455 185 I N 1.446 121.876 120.570 -0.233 0.000 2.406 185 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 185 I C 0.412 176.566 176.117 0.061 0.000 0.999 185 I CA -0.431 60.825 61.300 -0.073 0.000 1.124 185 I CB 1.375 39.361 38.000 -0.023 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.227 120.054 115.700 0.211 0.000 2.614 186 S HA 0.146 4.615 4.470 -0.000 0.000 0.265 186 S C 1.190 175.864 174.600 0.123 0.000 1.303 186 S CA -0.020 58.324 58.200 0.240 0.000 1.000 186 S CB 0.896 64.259 63.200 0.272 0.000 0.935 186 S HN 0.612 nan 8.310 nan 0.000 0.551 187 Q N 0.974 120.833 119.800 0.098 0.000 2.096 187 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 187 Q C 1.479 177.513 176.000 0.056 0.000 0.982 187 Q CA 1.989 57.831 55.803 0.065 0.000 0.850 187 Q CB -0.231 28.539 28.738 0.053 0.000 0.901 187 Q HN 0.717 nan 8.270 nan 0.000 0.422 188 E N -0.487 119.749 120.200 0.060 0.000 2.472 188 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 188 E C 0.816 177.449 176.600 0.055 0.000 1.046 188 E CA 0.695 57.124 56.400 0.048 0.000 0.871 188 E CB -0.105 29.618 29.700 0.039 0.000 0.806 188 E HN 0.509 nan 8.360 nan 0.000 0.533 189 G N -0.805 108.038 108.800 0.072 0.000 2.160 189 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 189 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 189 G C 0.258 175.209 174.900 0.085 0.000 1.022 189 G CA 0.262 45.401 45.100 0.066 0.000 0.741 189 G HN 0.438 nan 8.290 nan 0.000 0.508 190 M N -0.375 119.306 119.600 0.136 0.000 2.162 190 M HA 0.773 5.253 4.480 -0.000 0.000 0.356 190 M C 0.626 177.076 176.300 0.250 0.000 1.303 190 M CA -0.130 55.279 55.300 0.183 0.000 1.116 190 M CB 1.340 34.055 32.600 0.191 0.000 1.632 190 M HN 1.362 nan 8.290 nan 0.000 0.469 191 V N 7.656 127.661 119.914 0.152 0.000 2.288 191 V HA 0.727 4.847 4.120 -0.000 0.000 0.266 191 V C -0.698 175.443 176.094 0.078 0.000 1.048 191 V CA -0.515 61.811 62.300 0.042 0.000 0.842 191 V CB -0.902 30.918 31.823 -0.006 0.000 1.064 191 V HN 1.001 nan 8.190 nan 0.000 0.472 192 F N 5.269 125.227 119.950 0.013 0.000 2.613 192 F HA 0.795 5.322 4.527 0.000 0.000 0.342 192 F C -0.057 175.759 175.800 0.026 0.000 1.066 192 F CA -1.449 56.560 58.000 0.015 0.000 1.002 192 F CB 1.012 40.022 39.000 0.017 0.000 1.319 192 F HN 0.067 nan 8.300 nan 0.000 0.495 193 R N 2.034 122.677 120.500 0.239 0.000 2.265 193 R HA 0.427 4.767 4.340 -0.000 0.000 0.319 193 R C -0.768 175.766 176.300 0.390 0.000 1.006 193 R CA -0.567 55.632 56.100 0.166 0.000 0.880 193 R CB 1.518 31.903 30.300 0.142 0.000 1.077 193 R HN 0.832 nan 8.270 nan 0.000 0.454 194 R N 2.612 123.280 120.500 0.280 0.000 2.778 194 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 194 R C -0.894 175.599 176.300 0.321 0.000 0.977 194 R CA -0.528 55.804 56.100 0.386 0.000 0.950 194 R CB 1.222 31.721 30.300 0.332 0.000 1.165 194 R HN 0.407 nan 8.270 nan 0.000 0.474 195 F N 2.015 121.923 119.950 -0.070 0.000 2.420 195 F HA 0.326 4.854 4.527 0.000 0.000 0.342 195 F C -0.126 175.559 175.800 -0.193 0.000 1.113 195 F CA -0.843 57.112 58.000 -0.075 0.000 1.059 195 F CB 1.531 40.496 39.000 -0.058 0.000 1.128 195 F HN 0.485 nan 8.300 nan 0.000 0.475 196 H N 1.292 120.433 119.070 0.119 0.000 2.587 196 H HA 0.146 4.702 4.556 0.000 0.000 0.325 196 H C -0.729 174.644 175.328 0.076 0.000 1.012 196 H CA -0.757 55.345 56.048 0.090 0.000 1.213 196 H CB 0.976 30.769 29.762 0.051 0.000 1.431 196 H HN 0.430 nan 8.280 nan 0.000 0.492 197 D N 3.343 123.856 120.400 0.187 0.000 2.390 197 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 197 D C -0.433 175.952 176.300 0.141 0.000 1.144 197 D CA -0.074 54.026 54.000 0.166 0.000 0.880 197 D CB 0.856 41.762 40.800 0.178 0.000 1.182 197 D HN 0.465 nan 8.370 nan 0.000 0.451 198 L N 3.302 124.567 121.223 0.070 0.000 2.272 198 L HA 0.226 4.566 4.340 -0.000 0.000 0.289 198 L C 0.712 177.678 176.870 0.160 0.000 1.032 198 L CA -0.787 54.024 54.840 -0.048 0.000 0.810 198 L CB 1.395 43.125 42.059 -0.547 0.000 1.205 198 L HN 0.220 nan 8.230 nan 0.000 0.422 199 T N 4.729 119.467 114.554 0.307 0.000 2.822 199 T HA 0.170 4.520 4.350 -0.000 0.000 0.288 199 T C 0.224 175.100 174.700 0.294 0.000 0.991 199 T CA 0.070 62.326 62.100 0.259 0.000 1.176 199 T CB -0.087 68.906 68.868 0.208 0.000 0.951 199 T HN 0.279 nan 8.240 nan 0.000 0.526 200 L N 3.414 124.737 121.223 0.168 0.000 2.325 200 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 200 L C 2.231 179.161 176.870 0.099 0.000 1.054 200 L CA -0.863 54.054 54.840 0.127 0.000 0.804 200 L CB 1.247 43.351 42.059 0.076 0.000 1.200 200 L HN 0.807 nan 8.230 nan 0.000 0.436 201 T N -0.361 114.239 114.554 0.078 0.000 2.849 201 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 201 T C 0.881 175.642 174.700 0.102 0.000 1.066 201 T CA 0.950 63.096 62.100 0.077 0.000 1.130 201 T CB -0.006 68.898 68.868 0.060 0.000 0.864 201 T HN 0.587 nan 8.240 nan 0.000 0.481 202 R N -0.164 120.423 120.500 0.145 0.000 2.531 202 R HA 0.442 4.782 4.340 -0.000 0.000 0.293 202 R C 0.254 176.750 176.300 0.327 0.000 1.124 202 R CA 0.078 56.304 56.100 0.210 0.000 0.945 202 R CB 1.453 31.894 30.300 0.234 0.000 1.195 202 R HN 0.120 nan 8.270 nan 0.000 0.433 203 S N 2.769 118.605 115.700 0.227 0.000 2.506 203 S HA 0.293 4.763 4.470 -0.000 0.000 0.219 203 S C 0.338 175.098 174.600 0.267 0.000 1.031 203 S CA 0.006 58.316 58.200 0.184 0.000 0.911 203 S CB 0.375 63.594 63.200 0.031 0.000 0.812 203 S HN 0.434 nan 8.310 nan 0.000 0.497 204 R N 1.764 122.378 120.500 0.189 0.000 2.532 204 R HA 0.510 4.850 4.340 -0.000 0.000 0.295 204 R C -1.240 175.001 176.300 -0.098 0.000 0.968 204 R CA -0.179 55.977 56.100 0.095 0.000 0.916 204 R CB 1.514 31.829 30.300 0.025 0.000 1.124 204 R HN 0.237 nan 8.270 nan 0.000 0.463 205 S N 4.140 119.695 115.700 -0.242 0.000 2.652 205 S HA 0.371 4.841 4.470 -0.000 0.000 0.252 205 S C -2.071 172.425 174.600 -0.174 0.000 1.219 205 S CA -1.433 56.497 58.200 -0.450 0.000 1.151 205 S CB 1.256 63.807 63.200 -1.082 0.000 1.080 205 S HN 0.287 nan 8.310 nan 0.000 0.481 206 P HA 0.098 nan 4.420 nan 0.000 0.219 206 P C -0.111 177.178 177.300 -0.018 0.000 1.146 206 P CA 1.031 64.104 63.100 -0.045 0.000 0.808 206 P CB 0.106 31.780 31.700 -0.044 0.000 0.779 207 I N -1.434 119.115 120.570 -0.035 0.000 2.623 207 I HA 0.191 4.361 4.170 -0.000 0.000 0.275 207 I C -0.703 175.437 176.117 0.039 0.000 1.108 207 I CA -1.031 60.269 61.300 -0.001 0.000 1.120 207 I CB 0.867 38.849 38.000 -0.029 0.000 1.249 207 I HN -0.216 nan 8.210 nan 0.000 0.500 208 F N 5.631 125.544 119.950 -0.063 0.000 2.424 208 F HA 0.374 4.901 4.527 -0.000 0.000 0.356 208 F C 0.973 176.757 175.800 -0.026 0.000 1.110 208 F CA -0.305 57.678 58.000 -0.027 0.000 1.161 208 F CB 1.089 40.175 39.000 0.142 0.000 1.115 208 F HN 0.433 nan 8.300 nan 0.000 0.507 209 S N 4.239 119.667 115.700 -0.453 0.000 2.648 209 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 209 S C 0.657 174.969 174.600 -0.479 0.000 1.082 209 S CA -0.050 57.878 58.200 -0.453 0.000 1.116 209 S CB 0.246 63.323 63.200 -0.205 0.000 1.040 209 S HN 0.572 nan 8.310 nan 0.000 0.572 210 L N -0.037 120.958 121.223 -0.380 0.000 3.609 210 L HA 0.564 4.904 4.340 -0.000 0.000 0.177 210 L C 0.459 177.283 176.870 -0.077 0.000 1.172 210 L CA -0.058 54.674 54.840 -0.180 0.000 0.849 210 L CB -0.136 41.968 42.059 0.075 0.000 1.539 210 L HN 0.227 nan 8.230 nan 0.000 0.623 211 S N -1.142 114.684 115.700 0.210 0.000 2.549 211 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 211 S C -2.479 172.445 174.600 0.540 0.000 1.109 211 S CA -0.361 58.048 58.200 0.349 0.000 0.905 211 S CB 1.904 65.219 63.200 0.191 0.000 1.081 211 S HN 0.233 nan 8.310 nan 0.000 0.477 212 W N 3.534 124.977 121.300 0.237 0.000 2.830 212 W HA 0.511 5.171 4.660 -0.000 0.000 0.335 212 W C -1.430 175.058 176.519 -0.051 0.000 1.043 212 W CA -0.754 56.627 57.345 0.059 0.000 1.239 212 W CB 1.135 30.506 29.460 -0.148 0.000 1.378 212 W HN 0.528 nan 8.180 nan 0.000 0.456 213 T N 5.692 120.433 114.554 0.312 0.000 2.781 213 T HA 0.385 4.735 4.350 -0.000 0.000 0.305 213 T C -0.102 174.552 174.700 -0.076 0.000 1.001 213 T CA -0.303 61.783 62.100 -0.023 0.000 0.950 213 T CB 0.579 69.425 68.868 -0.037 0.000 0.955 213 T HN 0.167 nan 8.240 nan 0.000 0.471 214 V N 5.266 124.986 119.914 -0.322 0.000 2.607 214 V HA 0.514 4.634 4.120 -0.000 0.000 0.289 214 V C 0.148 176.150 176.094 -0.153 0.000 1.053 214 V CA -0.587 61.520 62.300 -0.322 0.000 0.996 214 V CB 0.860 32.390 31.823 -0.489 0.000 0.995 214 V HN 0.843 nan 8.190 nan 0.000 0.476 215 M N 3.695 123.244 119.600 -0.084 0.000 2.393 215 M HA 0.430 4.910 4.480 -0.000 0.000 0.299 215 M C -1.118 175.199 176.300 0.029 0.000 1.103 215 M CA -0.528 54.731 55.300 -0.067 0.000 0.910 215 M CB 2.254 34.754 32.600 -0.168 0.000 1.659 215 M HN 0.819 nan 8.290 nan 0.000 0.445 216 H N 3.869 122.907 119.070 -0.054 0.000 2.725 216 H HA 0.468 5.024 4.556 -0.000 0.000 0.283 216 H C -2.675 172.654 175.328 0.002 0.000 1.110 216 H CA -1.715 54.328 56.048 -0.009 0.000 1.289 216 H CB 1.105 30.869 29.762 0.005 0.000 1.400 216 H HN 0.229 nan 8.280 nan 0.000 0.493 217 P HA -0.027 nan 4.420 nan 0.000 0.265 217 P C -0.267 176.741 177.300 -0.486 0.000 1.187 217 P CA 0.412 63.356 63.100 -0.259 0.000 0.766 217 P CB 1.286 32.904 31.700 -0.137 0.000 0.820 218 I N 3.290 123.733 120.570 -0.212 0.000 2.328 218 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 218 I C 0.575 176.703 176.117 0.019 0.000 1.012 218 I CA -0.329 60.925 61.300 -0.076 0.000 1.195 218 I CB 1.151 39.199 38.000 0.080 0.000 1.350 218 I HN 0.404 nan 8.210 nan 0.000 0.464 219 D N 3.465 123.822 120.400 -0.072 0.000 2.837 219 D HA 0.153 4.793 4.640 -0.000 0.000 0.294 219 D C 0.890 176.746 176.300 -0.740 0.000 1.158 219 D CA -0.556 53.239 54.000 -0.342 0.000 1.073 219 D CB 0.275 40.748 40.800 -0.545 0.000 1.419 219 D HN 0.503 nan 8.370 nan 0.000 0.584 220 H N -1.381 117.144 119.070 -0.909 0.000 2.557 220 H HA -0.035 4.521 4.556 -0.000 0.000 0.287 220 H C 0.501 175.612 175.328 -0.361 0.000 1.043 220 H CA 1.162 56.599 56.048 -1.018 0.000 1.226 220 H CB -0.425 28.932 29.762 -0.676 0.000 1.361 220 H HN 0.507 nan 8.280 nan 0.000 0.592 221 H N 0.178 119.157 119.070 -0.152 0.000 2.654 221 H HA 0.127 4.683 4.556 0.000 0.000 0.264 221 H C 0.792 176.164 175.328 0.073 0.000 0.954 221 H CA -0.074 55.978 56.048 0.007 0.000 1.199 221 H CB 0.734 30.517 29.762 0.035 0.000 1.446 221 H HN 0.094 nan 8.280 nan 0.000 0.516 222 S N 1.898 117.714 115.700 0.193 0.000 2.516 222 S HA 0.019 4.489 4.470 -0.000 0.000 0.282 222 S C -1.684 173.066 174.600 0.251 0.000 1.286 222 S CA -1.415 56.974 58.200 0.314 0.000 1.066 222 S CB 0.715 64.139 63.200 0.374 0.000 0.884 222 S HN 0.096 nan 8.310 nan 0.000 0.491 223 P HA -0.005 nan 4.420 nan 0.000 0.231 223 P C 0.614 177.939 177.300 0.040 0.000 1.158 223 P CA 0.806 63.882 63.100 -0.040 0.000 0.763 223 P CB -0.225 31.240 31.700 -0.393 0.000 0.805 224 I N -6.826 113.850 120.570 0.177 0.000 3.877 224 I HA 0.268 4.438 4.170 -0.000 0.000 0.332 224 I C -0.001 176.260 176.117 0.239 0.000 1.525 224 I CA -1.016 60.406 61.300 0.204 0.000 1.146 224 I CB -0.575 37.577 38.000 0.253 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.128 123.499 120.300 0.118 0.000 2.511 225 Y HA 0.395 4.945 4.550 0.000 0.000 0.332 225 Y C 1.488 177.445 175.900 0.096 0.000 1.177 225 Y CA 0.637 58.798 58.100 0.101 0.000 1.422 225 Y CB 0.642 39.157 38.460 0.093 0.000 1.271 225 Y HN 0.480 nan 8.280 nan 0.000 0.550 226 G N 4.387 112.817 108.800 -0.617 0.000 2.395 226 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.300 226 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.300 226 G C -0.312 174.501 174.900 -0.146 0.000 0.998 226 G CA 0.575 45.391 45.100 -0.473 0.000 1.046 226 G HN 0.753 nan 8.290 nan 0.000 0.513 227 E N 0.109 120.302 120.200 -0.011 0.000 2.187 227 E HA 0.653 5.003 4.350 -0.000 0.000 0.268 227 E C 0.953 177.603 176.600 0.084 0.000 0.896 227 E CA -0.011 56.430 56.400 0.068 0.000 0.766 227 E CB 1.074 30.869 29.700 0.158 0.000 1.142 227 E HN 0.381 nan 8.360 nan 0.000 0.408 228 T N 0.579 115.098 114.554 -0.059 0.000 2.867 228 T HA 0.170 4.520 4.350 -0.000 0.000 0.286 228 T C 0.925 175.462 174.700 -0.273 0.000 1.022 228 T CA -0.435 61.482 62.100 -0.305 0.000 0.933 228 T CB 0.578 69.264 68.868 -0.302 0.000 1.280 228 T HN 0.418 nan 8.240 nan 0.000 0.566 229 D N 0.438 120.493 120.400 -0.575 0.000 2.084 229 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 229 D C 2.595 178.848 176.300 -0.079 0.000 0.985 229 D CA 2.009 55.860 54.000 -0.248 0.000 0.826 229 D CB -0.747 39.797 40.800 -0.428 0.000 0.978 229 D HN 0.819 nan 8.370 nan 0.000 0.456 230 E N -0.028 120.090 120.200 -0.135 0.000 2.086 230 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 230 E C 2.084 178.664 176.600 -0.033 0.000 1.012 230 E CA 2.852 59.206 56.400 -0.076 0.000 0.812 230 E CB -1.941 27.705 29.700 -0.089 0.000 0.743 230 E HN 0.632 nan 8.360 nan 0.000 0.453 231 T N -0.831 113.707 114.554 -0.027 0.000 2.833 231 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 231 T C 2.179 176.902 174.700 0.039 0.000 1.054 231 T CA 1.262 63.364 62.100 0.004 0.000 1.135 231 T CB -0.248 68.624 68.868 0.007 0.000 0.869 231 T HN 0.350 nan 8.240 nan 0.000 0.466 232 L N 0.271 121.544 121.223 0.084 0.000 2.044 232 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 232 L C 3.318 180.223 176.870 0.059 0.000 1.075 232 L CA 1.287 56.199 54.840 0.121 0.000 0.747 232 L CB -0.407 41.804 42.059 0.254 0.000 0.903 232 L HN 0.177 nan 8.230 nan 0.000 0.435 233 R N -0.048 120.475 120.500 0.038 0.000 2.117 233 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 233 R C 1.968 178.258 176.300 -0.017 0.000 1.143 233 R CA 1.544 57.634 56.100 -0.017 0.000 0.968 233 R CB -0.558 29.729 30.300 -0.022 0.000 0.863 233 R HN 0.406 nan 8.270 nan 0.000 0.444 234 N N 0.348 119.049 118.700 0.001 0.000 2.223 234 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 234 N C 1.339 176.861 175.510 0.020 0.000 1.016 234 N CA 1.593 54.647 53.050 0.007 0.000 0.863 234 N CB -0.066 38.421 38.487 -0.001 0.000 0.983 234 N HN 0.215 nan 8.380 nan 0.000 0.429 235 S N -0.621 115.090 115.700 0.020 0.000 2.605 235 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 235 S C 0.295 174.938 174.600 0.071 0.000 0.958 235 S CA -0.317 57.893 58.200 0.016 0.000 0.919 235 S CB -0.353 62.839 63.200 -0.013 0.000 0.780 235 S HN 0.349 nan 8.310 nan 0.000 0.507 236 H N 2.686 121.732 119.070 -0.041 0.000 2.604 236 H HA -0.167 4.389 4.556 0.000 0.000 0.321 236 H C -0.460 174.822 175.328 -0.077 0.000 1.132 236 H CA 0.728 56.750 56.048 -0.044 0.000 1.129 236 H CB -1.698 28.037 29.762 -0.045 0.000 1.526 236 H HN 0.695 nan 8.280 nan 0.000 0.415 237 S N 0.777 116.478 115.700 0.001 0.000 2.508 237 S HA 0.657 5.127 4.470 -0.000 0.000 0.284 237 S C 0.189 174.682 174.600 -0.180 0.000 1.192 237 S CA -0.822 57.308 58.200 -0.116 0.000 1.070 237 S CB 2.744 65.839 63.200 -0.175 0.000 1.004 237 S HN 0.468 nan 8.310 nan 0.000 0.493 238 E N 0.757 120.775 120.200 -0.302 0.000 2.355 238 E HA 0.611 4.961 4.350 -0.000 0.000 0.261 238 E C -1.520 174.748 176.600 -0.552 0.000 0.943 238 E CA -0.858 55.404 56.400 -0.230 0.000 0.806 238 E CB 1.222 30.865 29.700 -0.095 0.000 1.286 238 E HN 0.605 nan 8.360 nan 0.000 0.424 239 F N 1.154 121.109 119.950 0.007 0.000 2.507 239 F HA 0.337 4.864 4.527 -0.000 0.000 0.328 239 F C -0.811 174.999 175.800 0.017 0.000 1.136 239 F CA -0.901 57.117 58.000 0.030 0.000 0.930 239 F CB 1.226 40.285 39.000 0.099 0.000 1.166 239 F HN 0.142 nan 8.300 nan 0.000 0.436 240 L N 4.775 126.056 121.223 0.098 0.000 2.296 240 L HA 0.754 5.094 4.340 -0.000 0.000 0.286 240 L C -1.032 175.894 176.870 0.093 0.000 1.023 240 L CA -0.774 54.077 54.840 0.017 0.000 0.812 240 L CB 1.501 43.531 42.059 -0.048 0.000 1.223 240 L HN 0.367 nan 8.230 nan 0.000 0.421 241 V N 6.142 126.098 119.914 0.070 0.000 2.384 241 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 241 V C -0.575 175.624 176.094 0.176 0.000 1.020 241 V CA -0.668 61.734 62.300 0.170 0.000 0.850 241 V CB 1.547 33.541 31.823 0.286 0.000 0.987 241 V HN 0.632 nan 8.190 nan 0.000 0.436 242 L N 6.426 127.783 121.223 0.224 0.000 2.298 242 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 242 L C -1.058 176.007 176.870 0.325 0.000 1.013 242 L CA -0.228 54.756 54.840 0.240 0.000 0.824 242 L CB 1.129 43.269 42.059 0.136 0.000 1.221 242 L HN 0.550 nan 8.230 nan 0.000 0.418 243 F N 4.812 124.913 119.950 0.252 0.000 2.450 243 F HA 0.824 5.351 4.527 0.000 0.000 0.332 243 F C -0.220 175.720 175.800 0.233 0.000 1.093 243 F CA 0.213 58.325 58.000 0.188 0.000 1.003 243 F CB 1.754 40.830 39.000 0.126 0.000 1.151 243 F HN 0.750 nan 8.300 nan 0.000 0.474 244 T N 2.046 116.128 114.554 -0.787 0.000 2.853 244 T HA 0.884 5.234 4.350 -0.000 0.000 0.311 244 T C -0.741 173.563 174.700 -0.660 0.000 1.307 244 T CA -0.316 61.514 62.100 -0.450 0.000 1.019 244 T CB 1.345 70.195 68.868 -0.029 0.000 1.264 244 T HN 1.358 nan 8.240 nan 0.000 0.497 245 G N 0.223 108.908 108.800 -0.192 0.000 2.451 245 G HA2 0.467 4.427 3.960 -0.000 0.000 0.292 245 G HA3 0.467 4.427 3.960 -0.000 0.000 0.292 245 G C -2.046 172.958 174.900 0.172 0.000 1.427 245 G CA -0.919 44.175 45.100 -0.011 0.000 0.792 245 G HN 1.177 nan 8.290 nan 0.000 0.498 246 H N 0.245 119.382 119.070 0.111 0.000 2.640 246 H HA 0.503 5.059 4.556 0.000 0.000 0.297 246 H C -0.310 175.120 175.328 0.170 0.000 1.073 246 H CA -0.523 55.609 56.048 0.140 0.000 1.305 246 H CB 0.489 30.309 29.762 0.095 0.000 1.404 246 H HN 0.447 nan 8.280 nan 0.000 0.459 247 H N 4.596 123.607 119.070 -0.098 0.000 2.742 247 H HA 0.030 4.586 4.556 -0.000 0.000 0.302 247 H C 0.698 175.980 175.328 -0.077 0.000 1.069 247 H CA 0.336 56.391 56.048 0.011 0.000 1.446 247 H CB 0.735 30.590 29.762 0.155 0.000 1.462 247 H HN 0.917 nan 8.280 nan 0.000 0.499 248 E N 3.368 123.657 120.200 0.148 0.000 2.110 248 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 248 E C 2.010 178.645 176.600 0.059 0.000 0.988 248 E CA 1.104 57.582 56.400 0.129 0.000 0.804 248 E CB 0.228 29.963 29.700 0.059 0.000 0.745 248 E HN 0.766 nan 8.360 nan 0.000 0.458 249 A N 0.776 123.637 122.820 0.069 0.000 1.884 249 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 249 A C 1.793 179.076 177.584 -0.502 0.000 1.197 249 A CA 1.666 53.453 52.037 -0.417 0.000 0.637 249 A CB -0.816 17.559 19.000 -1.041 0.000 0.827 249 A HN 0.290 nan 8.150 nan 0.000 0.450 250 F N -1.671 118.241 119.950 -0.063 0.000 2.749 250 F HA 0.474 5.001 4.527 -0.000 0.000 0.300 250 F C 1.498 177.265 175.800 -0.056 0.000 1.103 250 F CA 0.425 58.368 58.000 -0.096 0.000 1.342 250 F CB 0.078 38.978 39.000 -0.167 0.000 1.098 250 F HN 0.328 nan 8.300 nan 0.000 0.586 251 A N 1.203 124.066 122.820 0.072 0.000 2.745 251 A HA -0.254 4.066 4.320 -0.000 0.000 0.296 251 A C 0.219 177.806 177.584 0.005 0.000 1.500 251 A CA 1.312 53.416 52.037 0.113 0.000 0.766 251 A CB -2.072 17.028 19.000 0.167 0.000 1.030 251 A HN 0.595 nan 8.150 nan 0.000 0.489 252 Q N -0.594 119.019 119.800 -0.311 0.000 2.522 252 Q HA 0.368 4.708 4.340 -0.000 0.000 0.285 252 Q C -0.866 174.989 176.000 -0.242 0.000 0.982 252 Q CA -0.846 54.866 55.803 -0.152 0.000 0.805 252 Q CB 0.937 29.675 28.738 0.001 0.000 1.457 252 Q HN 0.618 nan 8.270 nan 0.000 0.394 253 N N 0.542 119.217 118.700 -0.041 0.000 2.525 253 N HA 0.365 5.105 4.740 -0.000 0.000 0.271 253 N C -0.599 174.923 175.510 0.019 0.000 1.194 253 N CA 0.273 53.345 53.050 0.037 0.000 0.964 253 N CB 1.305 39.863 38.487 0.119 0.000 1.126 253 N HN 0.389 nan 8.380 nan 0.000 0.452 254 V N -0.792 119.174 119.914 0.087 0.000 3.102 254 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 254 V C -0.525 175.649 176.094 0.134 0.000 1.135 254 V CA -0.841 61.487 62.300 0.048 0.000 1.022 254 V CB 2.253 34.217 31.823 0.234 0.000 1.056 254 V HN 0.895 nan 8.190 nan 0.000 0.436 255 H N 0.562 119.770 119.070 0.231 0.000 2.948 255 H HA 0.922 5.478 4.556 -0.000 0.000 0.315 255 H C -0.981 174.553 175.328 0.342 0.000 1.360 255 H CA -0.673 55.560 56.048 0.308 0.000 1.125 255 H CB 1.787 31.656 29.762 0.179 0.000 1.844 255 H HN 1.408 nan 8.280 nan 0.000 0.529 256 A N 1.419 124.645 122.820 0.677 0.000 2.566 256 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 256 A C -1.040 176.861 177.584 0.528 0.000 1.059 256 A CA -0.974 51.407 52.037 0.574 0.000 0.691 256 A CB 2.027 21.390 19.000 0.605 0.000 1.282 256 A HN 0.863 nan 8.150 nan 0.000 0.401 257 R N 0.941 121.592 120.500 0.252 0.000 2.837 257 R HA 0.907 5.247 4.340 -0.000 0.000 0.271 257 R C -0.949 175.125 176.300 -0.377 0.000 0.993 257 R CA -0.846 55.260 56.100 0.010 0.000 0.931 257 R CB 1.659 31.962 30.300 0.004 0.000 1.206 257 R HN 0.821 nan 8.270 nan 0.000 0.474 258 H N -0.447 118.224 119.070 -0.664 0.000 3.037 258 H HA 0.720 5.276 4.556 -0.000 0.000 0.355 258 H C -1.917 173.077 175.328 -0.556 0.000 1.263 258 H CA -0.187 55.352 56.048 -0.849 0.000 1.129 258 H CB 2.456 31.245 29.762 -1.623 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.500 124.701 122.820 -1.032 0.000 2.475 259 A HA 0.649 4.969 4.320 -0.000 0.000 0.301 259 A C -1.950 175.185 177.584 -0.749 0.000 1.059 259 A CA -0.514 51.145 52.037 -0.630 0.000 0.710 259 A CB 1.015 19.797 19.000 -0.363 0.000 1.288 259 A HN 0.551 nan 8.150 nan 0.000 0.408 260 Y N 0.731 121.003 120.300 -0.047 0.000 2.499 260 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 260 Y C 0.873 176.828 175.900 0.091 0.000 0.987 260 Y CA -0.484 57.637 58.100 0.034 0.000 1.044 260 Y CB 2.516 41.038 38.460 0.104 0.000 1.245 260 Y HN 0.796 nan 8.280 nan 0.000 0.461 261 S N -0.567 115.269 115.700 0.227 0.000 2.687 261 S HA 0.200 4.670 4.470 -0.000 0.000 0.283 261 S C 1.116 175.834 174.600 0.196 0.000 1.170 261 S CA -0.598 57.693 58.200 0.152 0.000 1.008 261 S CB 0.861 64.095 63.200 0.056 0.000 1.026 261 S HN 0.969 nan 8.310 nan 0.000 0.541 262 C N 0.188 119.586 119.300 0.163 0.000 2.392 262 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 262 C C 1.992 177.072 174.990 0.151 0.000 1.212 262 C CA 1.116 60.255 59.018 0.201 0.000 1.791 262 C CB -1.645 26.174 27.740 0.131 0.000 2.063 262 C HN 0.951 nan 8.230 nan 0.000 0.481 263 D N 1.150 121.608 120.400 0.097 0.000 2.349 263 D HA -0.085 4.555 4.640 -0.000 0.000 0.224 263 D C 1.210 177.545 176.300 0.058 0.000 1.029 263 D CA 0.593 54.640 54.000 0.079 0.000 0.879 263 D CB -0.583 40.244 40.800 0.045 0.000 0.906 263 D HN 0.733 nan 8.370 nan 0.000 0.528 264 E N 0.633 120.866 120.200 0.055 0.000 2.476 264 E HA 0.197 4.547 4.350 -0.000 0.000 0.196 264 E C 0.482 177.009 176.600 -0.121 0.000 1.029 264 E CA -0.199 56.214 56.400 0.021 0.000 0.896 264 E CB 0.793 30.578 29.700 0.142 0.000 1.012 264 E HN 0.402 nan 8.360 nan 0.000 0.475 265 I N 2.270 122.751 120.570 -0.147 0.000 2.301 265 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 265 I C 0.173 176.118 176.117 -0.286 0.000 1.046 265 I CA -0.440 60.647 61.300 -0.355 0.000 1.282 265 I CB 0.805 38.505 38.000 -0.500 0.000 1.409 265 I HN -0.103 nan 8.210 nan 0.000 0.484 266 I N 6.393 126.765 120.570 -0.329 0.000 2.269 266 I HA 0.105 4.275 4.170 -0.000 0.000 0.293 266 I C -0.530 175.447 176.117 -0.234 0.000 1.106 266 I CA -0.358 60.820 61.300 -0.204 0.000 1.248 266 I CB 0.130 37.987 38.000 -0.238 0.000 1.444 266 I HN 0.489 nan 8.210 nan 0.000 0.497 267 W N 5.659 126.859 121.300 -0.167 0.000 2.251 267 W HA 0.361 5.021 4.660 0.000 0.000 0.327 267 W C 1.501 177.915 176.519 -0.176 0.000 1.361 267 W CA 0.883 58.134 57.345 -0.158 0.000 1.234 267 W CB 0.279 29.671 29.460 -0.112 0.000 1.212 267 W HN 0.766 nan 8.180 nan 0.000 0.557 268 G N 1.668 110.453 108.800 -0.025 0.000 2.234 268 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 268 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 268 G C 0.678 175.359 174.900 -0.365 0.000 0.987 268 G CA -0.179 44.842 45.100 -0.132 0.000 0.625 268 G HN 1.014 nan 8.290 nan 0.000 0.532 269 G N -0.650 107.936 108.800 -0.357 0.000 2.594 269 G HA2 0.509 4.469 3.960 -0.000 0.000 0.243 269 G HA3 0.509 4.469 3.960 -0.000 0.000 0.243 269 G C -0.533 173.976 174.900 -0.651 0.000 1.229 269 G CA 0.125 44.976 45.100 -0.415 0.000 0.843 269 G HN 0.683 nan 8.290 nan 0.000 0.578 270 H N -0.891 118.059 119.070 -0.199 0.000 2.782 270 H HA 0.286 4.842 4.556 -0.000 0.000 0.347 270 H C -0.787 174.432 175.328 -0.182 0.000 1.038 270 H CA -0.622 55.339 56.048 -0.146 0.000 1.255 270 H CB 1.513 31.256 29.762 -0.031 0.000 1.623 270 H HN 0.400 nan 8.280 nan 0.000 0.525 271 F N 2.139 122.109 119.950 0.034 0.000 2.578 271 F HA 0.017 4.544 4.527 0.000 0.000 0.376 271 F C 0.807 176.612 175.800 0.009 0.000 1.085 271 F CA -0.039 57.940 58.000 -0.035 0.000 1.260 271 F CB 0.329 39.267 39.000 -0.103 0.000 1.095 271 F HN 0.240 nan 8.300 nan 0.000 0.573 272 V N 2.606 122.625 119.914 0.176 0.000 3.566 272 V HA -0.096 4.024 4.120 -0.000 0.000 0.301 272 V C 0.129 176.292 176.094 0.115 0.000 1.105 272 V CA 0.014 62.384 62.300 0.117 0.000 1.142 272 V CB 0.918 32.789 31.823 0.080 0.000 1.107 272 V HN 0.608 nan 8.190 nan 0.000 0.481 273 D N -0.196 120.259 120.400 0.092 0.000 2.175 273 D HA 0.372 5.012 4.640 -0.000 0.000 0.248 273 D C 0.323 176.644 176.300 0.035 0.000 1.047 273 D CA -0.248 53.808 54.000 0.093 0.000 0.883 273 D CB 1.868 42.746 40.800 0.130 0.000 1.180 273 D HN 0.265 nan 8.370 nan 0.000 0.438 274 V N 0.389 120.261 119.914 -0.069 0.000 3.427 274 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 274 V C 0.093 175.990 176.094 -0.329 0.000 1.412 274 V CA -0.355 61.823 62.300 -0.204 0.000 1.086 274 V CB -1.102 30.542 31.823 -0.298 0.000 0.964 274 V HN 0.235 nan 8.190 nan 0.000 0.439 275 F N 0.901 120.875 119.950 0.040 0.000 2.420 275 F HA 0.745 5.272 4.527 -0.000 0.000 0.342 275 F C 0.697 176.510 175.800 0.021 0.000 1.113 275 F CA -0.263 57.751 58.000 0.024 0.000 1.059 275 F CB 2.039 41.052 39.000 0.022 0.000 1.128 275 F HN -0.085 nan 8.300 nan 0.000 0.475 276 T N 0.880 115.552 114.554 0.197 0.000 2.916 276 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 276 T C -0.713 174.041 174.700 0.091 0.000 1.064 276 T CA -0.800 61.365 62.100 0.108 0.000 1.011 276 T CB 1.855 70.761 68.868 0.063 0.000 1.152 276 T HN 0.368 nan 8.240 nan 0.000 0.510 277 T N 2.386 116.976 114.554 0.060 0.000 2.772 277 T HA 0.515 4.865 4.350 -0.000 0.000 0.288 277 T C 0.311 175.030 174.700 0.032 0.000 0.994 277 T CA -0.576 61.549 62.100 0.042 0.000 0.951 277 T CB 0.320 69.207 68.868 0.032 0.000 0.933 277 T HN 0.299 nan 8.240 nan 0.000 0.447 278 L N 4.990 126.229 121.223 0.027 0.000 2.474 278 L HA 0.188 4.528 4.340 -0.000 0.000 0.259 278 L C -0.563 176.316 176.870 0.015 0.000 1.232 278 L CA -1.717 53.135 54.840 0.020 0.000 0.821 278 L CB 0.318 42.387 42.059 0.016 0.000 1.108 278 L HN 0.409 nan 8.230 nan 0.000 0.495 279 P HA -0.217 nan 4.420 nan 0.000 0.215 279 P C 0.862 178.167 177.300 0.008 0.000 1.153 279 P CA 1.342 64.448 63.100 0.010 0.000 0.853 279 P CB 0.085 31.791 31.700 0.008 0.000 0.788 280 D N -0.311 120.093 120.400 0.008 0.000 2.354 280 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 280 D C 1.438 177.741 176.300 0.005 0.000 0.970 280 D CA 1.461 55.465 54.000 0.005 0.000 0.905 280 D CB -0.892 39.910 40.800 0.004 0.000 0.903 280 D HN 0.267 nan 8.370 nan 0.000 0.508 281 G N 0.398 109.203 108.800 0.008 0.000 2.136 281 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.242 281 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.242 281 G C 0.040 174.945 174.900 0.007 0.000 0.989 281 G CA 0.236 45.340 45.100 0.007 0.000 0.682 281 G HN 0.599 nan 8.290 nan 0.000 0.522 282 R N 0.130 120.635 120.500 0.009 0.000 2.346 282 R HA 0.740 5.080 4.340 -0.000 0.000 0.311 282 R C 0.321 176.633 176.300 0.020 0.000 0.983 282 R CA -1.074 55.032 56.100 0.010 0.000 0.880 282 R CB 1.501 31.805 30.300 0.007 0.000 1.100 282 R HN 0.065 nan 8.270 nan 0.000 0.453 283 R N 1.260 121.774 120.500 0.023 0.000 2.694 283 R HA 0.379 4.719 4.340 -0.000 0.000 0.268 283 R C -0.275 176.064 176.300 0.065 0.000 1.061 283 R CA 0.079 56.206 56.100 0.046 0.000 1.133 283 R CB 1.256 31.575 30.300 0.031 0.000 1.020 283 R HN 0.846 nan 8.270 nan 0.000 0.475 284 A N 1.694 124.579 122.820 0.108 0.000 2.566 284 A HA 0.568 4.888 4.320 -0.000 0.000 0.292 284 A C -1.647 176.010 177.584 0.121 0.000 1.112 284 A CA -0.686 51.404 52.037 0.089 0.000 0.707 284 A CB 1.707 20.736 19.000 0.049 0.000 1.302 284 A HN 0.457 nan 8.150 nan 0.000 0.409 285 L N 1.159 122.398 121.223 0.027 0.000 2.345 285 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 285 L C -1.099 175.707 176.870 -0.106 0.000 0.999 285 L CA -0.164 54.619 54.840 -0.095 0.000 0.849 285 L CB 1.348 43.336 42.059 -0.120 0.000 1.220 285 L HN 0.638 nan 8.230 nan 0.000 0.422 286 D N 4.776 125.109 120.400 -0.112 0.000 2.468 286 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 286 D C 0.785 177.036 176.300 -0.082 0.000 1.155 286 D CA -0.053 53.904 54.000 -0.070 0.000 0.924 286 D CB 0.538 41.320 40.800 -0.031 0.000 1.029 286 D HN 0.638 nan 8.370 nan 0.000 0.515 287 L N 2.725 123.891 121.223 -0.096 0.000 2.737 287 L HA 0.131 4.471 4.340 -0.000 0.000 0.246 287 L C 2.081 178.960 176.870 0.016 0.000 1.153 287 L CA 0.112 54.895 54.840 -0.094 0.000 0.920 287 L CB -0.120 41.824 42.059 -0.192 0.000 1.090 287 L HN 0.421 nan 8.230 nan 0.000 0.430 288 G N 0.338 109.154 108.800 0.027 0.000 2.395 288 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 288 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 288 G C 1.610 176.567 174.900 0.094 0.000 1.177 288 G CA -0.005 45.135 45.100 0.066 0.000 0.794 288 G HN 0.336 nan 8.290 nan 0.000 0.532 289 K N -0.208 120.232 120.400 0.067 0.000 2.439 289 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 289 K C 1.929 178.582 176.600 0.087 0.000 1.041 289 K CA 0.130 56.459 56.287 0.070 0.000 0.970 289 K CB -0.198 32.325 32.500 0.037 0.000 0.773 289 K HN 0.267 nan 8.250 nan 0.000 0.479 290 F N 1.954 121.848 119.950 -0.093 0.000 2.147 290 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 290 F C 1.866 177.560 175.800 -0.177 0.000 1.084 290 F CA 1.738 59.615 58.000 -0.206 0.000 1.268 290 F CB -0.015 38.779 39.000 -0.343 0.000 1.009 290 F HN 0.191 nan 8.300 nan 0.000 0.486 291 H N -0.404 118.699 119.070 0.055 0.000 2.539 291 H HA 0.217 4.773 4.556 -0.000 0.000 0.269 291 H C 0.046 175.406 175.328 0.053 0.000 0.980 291 H CA 0.050 56.113 56.048 0.025 0.000 1.152 291 H CB -0.220 29.603 29.762 0.101 0.000 1.407 291 H HN 0.352 nan 8.280 nan 0.000 0.564 292 E N 1.392 121.676 120.200 0.140 0.000 2.229 292 E HA 0.281 4.631 4.350 -0.000 0.000 0.283 292 E C -0.237 176.395 176.600 0.054 0.000 1.030 292 E CA -0.216 56.239 56.400 0.092 0.000 0.836 292 E CB 1.359 31.105 29.700 0.077 0.000 1.068 292 E HN 0.205 nan 8.360 nan 0.000 0.401 293 I N 2.996 123.544 120.570 -0.037 0.000 2.382 293 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 293 I C 0.248 176.314 176.117 -0.086 0.000 1.007 293 I CA -0.831 60.373 61.300 -0.161 0.000 1.142 293 I CB 1.541 39.334 38.000 -0.345 0.000 1.289 293 I HN 0.496 nan 8.210 nan 0.000 0.453 294 A N 5.823 128.624 122.820 -0.032 0.000 2.466 294 A HA 0.435 4.755 4.320 -0.000 0.000 0.238 294 A C -0.181 177.404 177.584 0.002 0.000 1.074 294 A CA 0.374 52.421 52.037 0.016 0.000 0.774 294 A CB 0.940 19.983 19.000 0.071 0.000 1.015 294 A HN 0.810 nan 8.150 nan 0.000 0.498 295 Q N 0.000 119.810 119.800 0.017 0.000 2.315 295 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 295 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 295 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 295 Q HN 0.000 nan 8.270 nan 0.000 0.481