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 2wln_1_H 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 RRAIDLGKFH EIAQHHHH 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 0.000 177.395 177.300 0.158 0.000 1.155 12 P CA 0.000 63.163 63.100 0.104 0.000 0.800 12 P CB 0.000 31.777 31.700 0.129 0.000 0.726 13 R N 0.557 121.125 120.500 0.114 0.000 2.438 13 R HA 0.333 4.672 4.340 -0.002 0.000 0.287 13 R C 0.880 177.213 176.300 0.055 0.000 1.077 13 R CA -0.742 55.441 56.100 0.138 0.000 1.034 13 R CB 1.186 31.524 30.300 0.065 0.000 0.993 13 R HN -0.190 nan 8.270 nan 0.000 0.459 14 I N 2.356 122.945 120.570 0.032 0.000 2.226 14 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 14 I C 1.141 177.241 176.117 -0.028 0.000 1.100 14 I CA 0.995 62.276 61.300 -0.031 0.000 1.374 14 I CB -1.147 36.811 38.000 -0.070 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.315 122.517 121.223 -0.036 0.000 2.346 15 L HA 0.372 4.711 4.340 -0.002 0.000 0.276 15 L C -0.013 176.812 176.870 -0.074 0.000 1.006 15 L CA -0.571 54.231 54.840 -0.063 0.000 0.817 15 L CB 1.463 43.465 42.059 -0.095 0.000 1.272 15 L HN 0.061 nan 8.230 nan 0.000 0.421 16 N N 0.393 119.042 118.700 -0.086 0.000 2.408 16 N HA 0.194 4.933 4.740 -0.002 0.000 0.260 16 N C 0.826 176.223 175.510 -0.189 0.000 1.242 16 N CA -0.355 52.634 53.050 -0.102 0.000 0.959 16 N CB 1.197 39.639 38.487 -0.075 0.000 1.201 16 N HN 0.497 nan 8.380 nan 0.000 0.511 17 S N 0.192 115.766 115.700 -0.210 0.000 2.368 17 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 17 S C 1.169 175.498 174.600 -0.452 0.000 1.030 17 S CA 1.295 59.259 58.200 -0.394 0.000 0.999 17 S CB -0.303 62.759 63.200 -0.230 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.864 121.140 120.400 -0.207 0.000 2.392 18 D HA 0.018 4.657 4.640 -0.002 0.000 0.228 18 D C 1.348 177.562 176.300 -0.142 0.000 1.003 18 D CA 0.951 54.877 54.000 -0.123 0.000 0.917 18 D CB -0.496 40.276 40.800 -0.047 0.000 0.890 18 D HN 0.515 nan 8.370 nan 0.000 0.532 19 G N 0.594 109.274 108.800 -0.200 0.000 2.195 19 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.246 19 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.246 19 G C 0.347 175.197 174.900 -0.083 0.000 0.984 19 G CA 0.402 45.406 45.100 -0.160 0.000 0.633 19 G HN 0.778 nan 8.290 nan 0.000 0.525 20 S N 0.725 116.386 115.700 -0.065 0.000 2.528 20 S HA 0.610 5.079 4.470 -0.002 0.000 0.277 20 S C 0.731 175.311 174.600 -0.034 0.000 1.297 20 S CA 0.576 58.756 58.200 -0.034 0.000 1.052 20 S CB 1.607 64.793 63.200 -0.024 0.000 0.917 20 S HN 1.934 nan 8.310 nan 0.000 0.492 21 S N 2.090 117.781 115.700 -0.016 0.000 2.573 21 S HA 0.118 4.587 4.470 -0.002 0.000 0.277 21 S C 0.085 174.677 174.600 -0.013 0.000 1.346 21 S CA -0.534 57.660 58.200 -0.010 0.000 1.034 21 S CB 0.086 63.293 63.200 0.013 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.143 120.834 118.700 -0.015 0.000 2.914 22 N HA 0.327 5.066 4.740 -0.002 0.000 0.304 22 N C -1.289 174.214 175.510 -0.011 0.000 1.727 22 N CA -0.473 52.569 53.050 -0.014 0.000 0.986 22 N CB -0.413 38.064 38.487 -0.015 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.224 120.790 120.570 -0.007 0.000 2.740 23 I HA 0.353 4.522 4.170 -0.002 0.000 0.303 23 I C 0.275 176.389 176.117 -0.005 0.000 1.044 23 I CA -0.648 60.648 61.300 -0.007 0.000 1.064 23 I CB 1.605 39.603 38.000 -0.004 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.250 118.801 114.554 -0.006 0.000 2.749 24 T HA 0.484 4.833 4.350 -0.002 0.000 0.295 24 T C 0.530 175.228 174.700 -0.005 0.000 0.936 24 T CA -0.432 61.666 62.100 -0.004 0.000 1.060 24 T CB 0.409 69.274 68.868 -0.004 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.196 123.693 120.500 -0.005 0.000 2.297 25 R HA 0.648 4.987 4.340 -0.002 0.000 0.308 25 R C -0.501 175.795 176.300 -0.006 0.000 1.029 25 R CA -0.548 55.548 56.100 -0.006 0.000 0.929 25 R CB -0.082 30.214 30.300 -0.007 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.111 124.329 121.223 -0.007 0.000 2.324 26 L HA 0.673 5.012 4.340 -0.002 0.000 0.274 26 L C 0.549 177.414 176.870 -0.009 0.000 1.012 26 L CA -0.833 54.003 54.840 -0.007 0.000 0.859 26 L CB 1.678 43.733 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.419 122.668 121.223 0.043 0.000 2.693 34 L HA 0.170 4.509 4.340 -0.002 0.000 0.235 34 L C 1.703 178.617 176.870 0.073 0.000 1.127 34 L CA 0.804 55.680 54.840 0.060 0.000 0.914 34 L CB 0.266 42.343 42.059 0.031 0.000 1.193 34 L HN 0.325 nan 8.230 nan 0.000 0.502 35 D N 1.202 121.636 120.400 0.057 0.000 2.106 35 D HA -0.243 4.396 4.640 -0.002 0.000 0.191 35 D C 1.035 177.398 176.300 0.106 0.000 0.997 35 D CA 1.520 55.554 54.000 0.055 0.000 0.834 35 D CB 0.210 41.026 40.800 0.028 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.956 119.513 120.400 0.114 0.000 3.133 36 D HA -0.009 4.630 4.640 -0.002 0.000 0.288 36 D C 1.409 177.838 176.300 0.215 0.000 1.346 36 D CA -0.205 53.877 54.000 0.138 0.000 0.934 36 D CB -0.340 40.464 40.800 0.006 0.000 1.042 36 D HN 0.391 nan 8.370 nan 0.000 0.506 37 H N -0.114 119.026 119.070 0.116 0.000 2.319 37 H HA -0.242 4.313 4.556 -0.001 0.000 0.297 37 H C 1.324 176.756 175.328 0.173 0.000 1.097 37 H CA 1.273 57.399 56.048 0.130 0.000 1.285 37 H CB -0.792 29.040 29.762 0.116 0.000 1.368 37 H HN 0.356 nan 8.280 nan 0.000 0.495 38 Y N 2.195 122.091 120.300 -0.673 0.000 2.163 38 Y HA -0.166 4.383 4.550 -0.002 0.000 0.288 38 Y C 3.215 179.019 175.900 -0.160 0.000 1.136 38 Y CA 1.820 59.612 58.100 -0.514 0.000 1.147 38 Y CB -0.862 37.301 38.460 -0.495 0.000 0.987 38 Y HN 0.410 nan 8.280 nan 0.000 0.509 39 H N 0.253 119.173 119.070 -0.250 0.000 2.265 39 H HA -0.180 4.375 4.556 -0.002 0.000 0.295 39 H C 1.427 176.614 175.328 -0.235 0.000 1.084 39 H CA 2.293 58.185 56.048 -0.261 0.000 1.261 39 H CB -0.448 29.256 29.762 -0.097 0.000 1.360 39 H HN 0.343 nan 8.280 nan 0.000 0.487 40 D N 0.842 121.295 120.400 0.087 0.000 2.133 40 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 40 D C 2.705 178.930 176.300 -0.125 0.000 0.997 40 D CA 0.978 54.999 54.000 0.035 0.000 0.840 40 D CB -0.482 40.391 40.800 0.122 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.059 121.203 121.223 -0.131 0.000 2.083 41 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 41 L C 2.366 179.049 176.870 -0.312 0.000 1.083 41 L CA 0.621 55.398 54.840 -0.105 0.000 0.752 41 L CB -0.185 41.874 42.059 0.001 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.441 119.498 121.223 -0.474 0.000 2.418 42 L HA -0.061 4.278 4.340 -0.002 0.000 0.218 42 L C 2.136 178.694 176.870 -0.519 0.000 1.125 42 L CA 0.721 55.230 54.840 -0.552 0.000 0.835 42 L CB -0.486 41.212 42.059 -0.601 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.912 113.343 114.554 -0.498 0.000 3.051 43 T HA 0.082 4.431 4.350 -0.002 0.000 0.255 43 T C 0.979 175.506 174.700 -0.288 0.000 1.085 43 T CA -0.001 61.839 62.100 -0.432 0.000 1.109 43 T CB 0.283 68.818 68.868 -0.554 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.274 123.037 119.914 -0.252 0.000 3.096 44 V HA 0.172 4.291 4.120 -0.002 0.000 0.306 44 V C 0.811 176.777 176.094 -0.213 0.000 1.088 44 V CA -0.590 61.615 62.300 -0.159 0.000 1.129 44 V CB 1.037 32.818 31.823 -0.069 0.000 1.014 44 V HN 0.556 nan 8.190 nan 0.000 0.486 45 S N 2.326 117.971 115.700 -0.093 0.000 2.576 45 S HA 0.091 4.560 4.470 -0.002 0.000 0.276 45 S C 0.567 175.168 174.600 0.002 0.000 1.339 45 S CA -0.343 57.821 58.200 -0.059 0.000 1.039 45 S CB 0.226 63.439 63.200 0.021 0.000 0.902 45 S HN 0.646 nan 8.310 nan 0.000 0.516 46 W N 2.154 123.491 121.300 0.061 0.000 2.317 46 W HA -0.033 4.626 4.660 -0.002 0.000 0.318 46 W C -0.861 175.751 176.519 0.155 0.000 1.227 46 W CA 1.739 59.158 57.345 0.123 0.000 1.269 46 W CB -1.818 27.695 29.460 0.089 0.000 1.155 46 W HN 0.612 nan 8.180 nan 0.000 0.484 47 P HA -0.269 nan 4.420 nan 0.000 0.214 47 P C 1.643 179.053 177.300 0.182 0.000 1.172 47 P CA 2.464 65.691 63.100 0.211 0.000 0.925 47 P CB -0.538 31.249 31.700 0.144 0.000 0.793 48 V N -0.902 119.101 119.914 0.148 0.000 2.252 48 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 48 V C 2.304 178.480 176.094 0.137 0.000 1.056 48 V CA 2.190 64.557 62.300 0.113 0.000 1.022 48 V CB -1.480 30.390 31.823 0.078 0.000 0.641 48 V HN -0.004 nan 8.190 nan 0.000 0.445 49 F N 0.771 120.730 119.950 0.016 0.000 2.087 49 F HA -0.259 4.266 4.527 -0.002 0.000 0.299 49 F C 2.136 177.988 175.800 0.088 0.000 1.100 49 F CA 2.028 60.033 58.000 0.009 0.000 1.226 49 F CB -0.380 38.565 39.000 -0.091 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.466 120.177 120.570 0.121 0.000 2.226 50 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 50 I C 2.271 178.360 176.117 -0.047 0.000 1.100 50 I CA 1.701 63.001 61.300 -0.000 0.000 1.374 50 I CB -1.189 36.905 38.000 0.156 0.000 1.057 50 I HN 0.168 nan 8.210 nan 0.000 0.413 51 T N 1.757 116.323 114.554 0.019 0.000 2.607 51 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 51 T C 2.001 176.696 174.700 -0.008 0.000 1.049 51 T CA 1.499 63.611 62.100 0.021 0.000 1.162 51 T CB -0.511 68.382 68.868 0.042 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.201 121.403 121.223 -0.035 0.000 1.997 52 L HA -0.168 4.171 4.340 -0.002 0.000 0.216 52 L C 2.583 179.408 176.870 -0.076 0.000 1.074 52 L CA 1.561 56.375 54.840 -0.044 0.000 0.763 52 L CB -0.656 41.369 42.059 -0.056 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.655 119.792 120.570 -0.204 0.000 2.091 53 I HA -0.352 3.817 4.170 -0.002 0.000 0.239 53 I C 2.546 178.647 176.117 -0.028 0.000 1.061 53 I CA 2.022 63.211 61.300 -0.186 0.000 1.317 53 I CB -0.641 37.139 38.000 -0.367 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.613 115.164 114.554 -0.006 0.000 2.570 54 T HA -0.234 4.115 4.350 -0.002 0.000 0.266 54 T C 1.887 176.681 174.700 0.157 0.000 1.071 54 T CA 1.740 63.911 62.100 0.118 0.000 1.172 54 T CB -1.239 67.686 68.868 0.094 0.000 0.864 54 T HN 0.613 nan 8.240 nan 0.000 0.421 55 G N 2.039 110.891 108.800 0.087 0.000 2.599 55 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.219 55 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.219 55 G C 1.508 176.468 174.900 0.100 0.000 1.193 55 G CA 1.323 46.471 45.100 0.080 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.316 120.962 121.223 0.091 0.000 2.013 56 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 56 L C 2.453 179.419 176.870 0.160 0.000 1.073 56 L CA 2.073 56.974 54.840 0.102 0.000 0.753 56 L CB -1.217 40.887 42.059 0.074 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.045 120.270 120.300 0.026 0.000 2.049 57 Y HA -0.279 4.270 4.550 -0.002 0.000 0.277 57 Y C 2.378 178.322 175.900 0.074 0.000 1.143 57 Y CA 2.227 60.343 58.100 0.027 0.000 1.115 57 Y CB -0.784 37.681 38.460 0.009 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.049 120.168 121.223 -0.010 0.000 1.956 58 L HA -0.305 4.034 4.340 -0.002 0.000 0.216 58 L C 2.414 179.360 176.870 0.127 0.000 1.073 58 L CA 1.832 56.685 54.840 0.021 0.000 0.762 58 L CB -1.471 40.640 42.059 0.087 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.465 120.446 119.914 0.110 0.000 2.223 59 V HA -0.429 3.690 4.120 -0.002 0.000 0.253 59 V C 2.820 179.000 176.094 0.143 0.000 1.061 59 V CA 3.052 65.422 62.300 0.117 0.000 1.035 59 V CB -1.404 30.471 31.823 0.087 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.250 113.380 114.554 0.128 0.000 2.699 60 T HA -0.304 4.045 4.350 -0.002 0.000 0.268 60 T C 1.732 176.567 174.700 0.225 0.000 1.036 60 T CA 2.108 64.312 62.100 0.174 0.000 1.147 60 T CB -0.664 68.314 68.868 0.183 0.000 0.862 60 T HN 0.493 nan 8.240 nan 0.000 0.446 61 N N 1.874 120.621 118.700 0.078 0.000 2.120 61 N HA -0.020 4.719 4.740 -0.002 0.000 0.188 61 N C 2.379 178.007 175.510 0.197 0.000 1.024 61 N CA 1.534 54.557 53.050 -0.045 0.000 0.852 61 N CB -0.704 37.439 38.487 -0.574 0.000 1.003 61 N HN 0.661 nan 8.380 nan 0.000 0.424 62 A N 1.863 124.938 122.820 0.425 0.000 1.873 62 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 62 A C 2.454 180.293 177.584 0.425 0.000 1.193 62 A CA 1.116 53.515 52.037 0.603 0.000 0.629 62 A CB -0.947 18.359 19.000 0.510 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.447 63 L N -2.260 119.116 121.223 0.254 0.000 1.990 63 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 63 L C 2.573 179.489 176.870 0.076 0.000 1.072 63 L CA 1.859 56.771 54.840 0.120 0.000 0.755 63 L CB -0.639 41.442 42.059 0.037 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.225 119.757 119.950 0.053 0.000 2.069 64 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 64 F C 2.602 178.453 175.800 0.085 0.000 1.113 64 F CA 1.500 59.495 58.000 -0.007 0.000 1.214 64 F CB -0.675 38.318 39.000 -0.013 0.000 0.978 64 F HN 0.051 nan 8.300 nan 0.000 0.474 65 A N 0.171 123.228 122.820 0.394 0.000 1.881 65 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 65 A C 2.072 179.881 177.584 0.376 0.000 1.215 65 A CA 2.154 54.426 52.037 0.391 0.000 0.648 65 A CB -1.258 17.816 19.000 0.124 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.473 120.960 121.223 0.349 0.000 2.013 66 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 66 L C 3.071 180.002 176.870 0.101 0.000 1.073 66 L CA 2.182 57.156 54.840 0.223 0.000 0.753 66 L CB -1.183 40.960 42.059 0.141 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.513 121.299 122.820 -0.014 0.000 1.903 67 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 67 A C 2.259 179.790 177.584 -0.089 0.000 1.191 67 A CA 2.154 54.105 52.037 -0.145 0.000 0.638 67 A CB -1.100 17.679 19.000 -0.368 0.000 0.823 67 A HN 0.478 nan 8.150 nan 0.000 0.451 68 Y N -0.239 120.139 120.300 0.130 0.000 2.114 68 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 68 Y C 2.385 178.345 175.900 0.100 0.000 1.143 68 Y CA 1.450 59.632 58.100 0.137 0.000 1.135 68 Y CB -0.366 38.210 38.460 0.193 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.646 120.740 121.223 0.271 0.000 2.079 69 L HA -0.288 4.051 4.340 -0.002 0.000 0.210 69 L C 2.705 179.651 176.870 0.126 0.000 1.081 69 L CA 1.049 56.001 54.840 0.186 0.000 0.752 69 L CB -0.929 41.247 42.059 0.195 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 A N -0.654 122.226 122.820 0.100 0.000 1.940 70 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 70 A C 2.365 179.979 177.584 0.050 0.000 1.176 70 A CA 1.945 54.014 52.037 0.054 0.000 0.631 70 A CB -1.122 17.889 19.000 0.019 0.000 0.814 70 A HN 0.572 nan 8.150 nan 0.000 0.446 71 C N -1.395 117.944 119.300 0.065 0.000 2.419 71 C HA 0.360 4.819 4.460 -0.002 0.000 0.281 71 C C 1.570 176.600 174.990 0.066 0.000 1.336 71 C CA 0.353 59.410 59.018 0.065 0.000 1.770 71 C CB -1.757 26.038 27.740 0.090 0.000 1.929 71 C HN 1.345 nan 8.230 nan 0.000 0.509 72 G N 1.384 110.234 108.800 0.084 0.000 3.421 72 G HA2 0.012 3.971 3.960 -0.002 0.000 0.656 72 G HA3 0.012 3.971 3.960 -0.002 0.000 0.656 72 G C -0.462 174.474 174.900 0.061 0.000 1.007 72 G CA -0.073 45.068 45.100 0.069 0.000 0.811 72 G HN 0.455 nan 8.290 nan 0.000 0.433 73 D N -0.953 119.481 120.400 0.057 0.000 2.689 73 D HA -0.209 4.430 4.640 -0.002 0.000 0.237 73 D C 1.559 177.866 176.300 0.013 0.000 1.148 73 D CA 1.728 55.744 54.000 0.026 0.000 0.656 73 D CB -1.442 39.369 40.800 0.018 0.000 1.050 73 D HN 1.554 nan 8.370 nan 0.000 0.426 74 V N -2.190 117.741 119.914 0.029 0.000 3.444 74 V HA 0.307 4.426 4.120 -0.002 0.000 0.308 74 V C 0.950 176.989 176.094 -0.092 0.000 1.371 74 V CA -0.169 62.142 62.300 0.018 0.000 1.141 74 V CB -0.024 31.866 31.823 0.112 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.989 121.444 120.570 -0.192 0.000 2.418 75 I HA 0.454 4.623 4.170 -0.002 0.000 0.287 75 I C 0.142 176.078 176.117 -0.302 0.000 1.008 75 I CA -0.722 60.325 61.300 -0.423 0.000 1.104 75 I CB 1.957 39.499 38.000 -0.763 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.093 126.126 120.200 -0.278 0.000 2.534 76 E HA -0.107 4.242 4.350 -0.002 0.000 0.264 76 E C 0.435 176.935 176.600 -0.167 0.000 0.981 76 E CA 0.953 57.248 56.400 -0.175 0.000 0.948 76 E CB 0.161 29.777 29.700 -0.140 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.462 119.101 118.700 -0.101 0.000 2.693 77 N HA -0.253 4.486 4.740 -0.002 0.000 0.249 77 N C -1.310 174.157 175.510 -0.071 0.000 1.119 77 N CA 1.062 54.068 53.050 -0.073 0.000 0.717 77 N CB -1.214 37.236 38.487 -0.061 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.604 123.374 122.820 -0.084 0.000 2.304 78 A HA 0.507 4.826 4.320 -0.002 0.000 0.323 78 A C 0.590 178.163 177.584 -0.018 0.000 1.195 78 A CA -0.573 51.431 52.037 -0.056 0.000 0.826 78 A CB 0.889 19.832 19.000 -0.095 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.323 122.829 120.500 0.009 0.000 2.538 79 R HA 0.123 4.462 4.340 -0.002 0.000 0.282 79 R C -2.399 173.919 176.300 0.030 0.000 1.009 79 R CA -0.913 55.200 56.100 0.022 0.000 1.063 79 R CB -0.218 30.105 30.300 0.039 0.000 0.945 79 R HN 0.441 nan 8.270 nan 0.000 0.414 80 P HA -0.077 nan 4.420 nan 0.000 0.262 80 P C 0.340 177.670 177.300 0.050 0.000 1.182 80 P CA 0.772 63.891 63.100 0.030 0.000 0.761 80 P CB 0.504 32.217 31.700 0.023 0.000 0.795 81 G N 2.399 111.236 108.800 0.062 0.000 2.422 81 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.301 81 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.301 81 G C 0.210 175.175 174.900 0.109 0.000 0.981 81 G CA 0.535 45.685 45.100 0.084 0.000 0.994 81 G HN 0.775 nan 8.290 nan 0.000 0.514 82 S N -1.206 114.568 115.700 0.123 0.000 2.454 82 S HA 0.664 5.133 4.470 -0.002 0.000 0.306 82 S C 0.775 175.520 174.600 0.242 0.000 1.100 82 S CA -0.244 58.053 58.200 0.162 0.000 1.087 82 S CB 1.737 65.011 63.200 0.124 0.000 1.019 82 S HN 0.754 nan 8.310 nan 0.000 0.480 83 F N 4.073 124.075 119.950 0.086 0.000 2.187 83 F HA 0.059 4.585 4.527 -0.002 0.000 0.295 83 F C 2.214 178.102 175.800 0.147 0.000 1.091 83 F CA 1.920 59.983 58.000 0.106 0.000 1.308 83 F CB -0.921 38.112 39.000 0.055 0.000 1.030 83 F HN 0.705 nan 8.300 nan 0.000 0.487 84 T N 0.559 115.183 114.554 0.115 0.000 2.580 84 T HA -0.250 4.099 4.350 -0.002 0.000 0.265 84 T C 1.386 176.196 174.700 0.183 0.000 1.063 84 T CA 1.986 64.139 62.100 0.087 0.000 1.170 84 T CB -0.658 68.364 68.868 0.256 0.000 0.863 84 T HN 0.210 nan 8.240 nan 0.000 0.418 85 D N 1.457 121.977 120.400 0.200 0.000 2.126 85 D HA -0.128 4.511 4.640 -0.002 0.000 0.190 85 D C 2.343 178.736 176.300 0.155 0.000 1.001 85 D CA 1.571 55.684 54.000 0.189 0.000 0.841 85 D CB -0.711 40.148 40.800 0.098 0.000 0.949 85 D HN 0.434 nan 8.370 nan 0.000 0.446 86 A N 0.046 122.909 122.820 0.072 0.000 1.883 86 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 86 A C 2.165 179.769 177.584 0.033 0.000 1.186 86 A CA 1.528 53.614 52.037 0.081 0.000 0.624 86 A CB -1.144 17.925 19.000 0.115 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.359 119.347 119.950 -0.407 0.000 2.046 87 F HA -0.210 4.316 4.527 -0.002 0.000 0.297 87 F C 2.018 177.631 175.800 -0.312 0.000 1.123 87 F CA 2.109 59.782 58.000 -0.546 0.000 1.199 87 F CB -0.563 37.832 39.000 -1.009 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.823 119.122 119.950 -0.009 0.000 2.161 88 F HA -0.209 4.318 4.527 -0.002 0.000 0.300 88 F C 2.282 178.032 175.800 -0.084 0.000 1.089 88 F CA 1.378 59.345 58.000 -0.055 0.000 1.282 88 F CB -0.840 38.226 39.000 0.109 0.000 1.010 88 F HN 0.131 nan 8.300 nan 0.000 0.485 89 F N 0.670 120.628 119.950 0.014 0.000 2.095 89 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 89 F C 2.705 178.399 175.800 -0.177 0.000 1.104 89 F CA 1.632 59.578 58.000 -0.090 0.000 1.232 89 F CB -1.132 37.764 39.000 -0.173 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.052 115.525 115.700 -0.378 0.000 2.370 90 S HA -0.188 4.281 4.470 -0.002 0.000 0.226 90 S C 2.317 176.605 174.600 -0.520 0.000 1.033 90 S CA 2.181 60.104 58.200 -0.460 0.000 1.011 90 S CB -1.268 61.803 63.200 -0.214 0.000 0.852 90 S HN 0.473 nan 8.310 nan 0.000 0.457 91 V N 0.905 120.501 119.914 -0.530 0.000 2.270 91 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 91 V C 2.380 178.297 176.094 -0.294 0.000 1.043 91 V CA 2.045 64.098 62.300 -0.413 0.000 1.014 91 V CB -1.489 30.101 31.823 -0.388 0.000 0.645 91 V HN 0.632 nan 8.190 nan 0.000 0.447 92 Q N 0.076 119.718 119.800 -0.263 0.000 2.197 92 Q HA -0.211 4.128 4.340 -0.002 0.000 0.207 92 Q C 2.343 178.138 176.000 -0.342 0.000 0.984 92 Q CA 2.231 57.868 55.803 -0.277 0.000 0.869 92 Q CB -0.703 27.937 28.738 -0.164 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.724 114.981 114.554 -0.495 0.000 2.770 93 T HA -0.031 4.318 4.350 -0.002 0.000 0.258 93 T C 1.669 176.161 174.700 -0.347 0.000 1.039 93 T CA 0.845 62.646 62.100 -0.497 0.000 1.143 93 T CB -0.066 68.333 68.868 -0.783 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.399 119.785 119.600 -0.356 0.000 2.319 94 M HA 0.140 4.619 4.480 -0.002 0.000 0.265 94 M C 1.906 178.102 176.300 -0.174 0.000 1.068 94 M CA 1.287 56.418 55.300 -0.281 0.000 1.118 94 M CB -0.135 32.275 32.600 -0.317 0.000 1.395 94 M HN 0.269 nan 8.290 nan 0.000 0.435 95 A N 0.200 122.927 122.820 -0.156 0.000 2.251 95 A HA 0.079 4.397 4.320 -0.002 0.000 0.209 95 A C 1.182 178.681 177.584 -0.142 0.000 1.187 95 A CA 1.049 53.016 52.037 -0.117 0.000 0.823 95 A CB -0.968 17.980 19.000 -0.085 0.000 0.846 95 A HN 0.798 nan 8.150 nan 0.000 0.486 96 T N -2.538 111.914 114.554 -0.170 0.000 4.040 96 T HA -0.249 4.100 4.350 -0.002 0.000 0.341 96 T C 0.830 175.426 174.700 -0.174 0.000 0.758 96 T CA 1.456 63.460 62.100 -0.160 0.000 1.893 96 T CB -2.905 65.893 68.868 -0.116 0.000 1.886 96 T HN 0.525 nan 8.240 nan 0.000 0.833 97 I N 0.940 121.365 120.570 -0.241 0.000 2.202 97 I HA 0.194 4.363 4.170 -0.002 0.000 0.242 97 I C 2.391 178.332 176.117 -0.294 0.000 1.091 97 I CA 0.856 61.955 61.300 -0.334 0.000 1.368 97 I CB -1.014 36.639 38.000 -0.579 0.000 1.058 97 I HN 0.830 nan 8.210 nan 0.000 0.410 98 G N 0.517 109.159 108.800 -0.263 0.000 2.359 98 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.298 98 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.298 98 G C 0.338 175.220 174.900 -0.029 0.000 1.030 98 G CA 0.338 45.365 45.100 -0.123 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.326 119.980 120.300 0.009 0.000 2.030 99 Y HA 0.019 4.568 4.550 -0.002 0.000 0.274 99 Y C 2.716 178.629 175.900 0.021 0.000 1.153 99 Y CA 1.778 59.886 58.100 0.013 0.000 1.115 99 Y CB 0.089 38.558 38.460 0.014 0.000 0.969 99 Y HN 1.111 nan 8.280 nan 0.000 0.488 100 G N -2.229 106.707 108.800 0.226 0.000 2.273 100 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.162 100 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.162 100 G C 1.053 176.005 174.900 0.087 0.000 1.006 100 G CA 0.111 45.290 45.100 0.131 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.243 120.696 120.400 0.089 0.000 1.980 101 K HA 0.205 4.524 4.320 -0.002 0.000 0.208 101 K C 1.401 177.998 176.600 -0.004 0.000 1.043 101 K CA 0.678 56.981 56.287 0.027 0.000 0.938 101 K CB -0.571 31.936 32.500 0.012 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.301 123.538 121.223 0.023 0.000 2.367 102 L HA 0.305 4.643 4.340 -0.002 0.000 0.275 102 L C 0.211 176.977 176.870 -0.175 0.000 1.129 102 L CA -0.048 54.692 54.840 -0.168 0.000 0.839 102 L CB 0.283 42.280 42.059 -0.104 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.573 123.897 120.570 -0.411 0.000 2.894 103 I HA 0.413 4.582 4.170 -0.002 0.000 0.302 103 I C -2.353 173.568 176.117 -0.326 0.000 1.188 103 I CA -2.202 58.993 61.300 -0.175 0.000 1.014 103 I CB 2.902 40.870 38.000 -0.054 0.000 1.242 103 I HN 0.391 nan 8.210 nan 0.000 0.430 104 P HA 0.245 nan 4.420 nan 0.000 0.269 104 P C -0.976 176.312 177.300 -0.021 0.000 1.215 104 P CA 0.238 63.339 63.100 0.003 0.000 0.780 104 P CB 0.945 32.748 31.700 0.171 0.000 0.898 105 I N 0.850 121.420 120.570 -0.000 0.000 2.500 105 I HA 0.515 4.684 4.170 -0.002 0.000 0.286 105 I C 0.315 176.457 176.117 0.042 0.000 1.063 105 I CA -0.246 61.058 61.300 0.007 0.000 1.062 105 I CB 1.580 39.568 38.000 -0.020 0.000 1.223 105 I HN 0.654 nan 8.210 nan 0.000 0.435 106 G N 6.510 115.335 108.800 0.042 0.000 2.716 106 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.686 106 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.686 106 G C -2.441 172.496 174.900 0.062 0.000 1.337 106 G CA -1.028 44.099 45.100 0.046 0.000 0.829 106 G HN 0.472 nan 8.290 nan 0.000 0.599 107 P HA -0.193 nan 4.420 nan 0.000 0.217 107 P C 2.372 179.714 177.300 0.069 0.000 1.158 107 P CA 1.917 65.049 63.100 0.054 0.000 0.887 107 P CB 0.020 31.743 31.700 0.039 0.000 0.792 108 L N -1.336 119.927 121.223 0.067 0.000 1.989 108 L HA -0.224 4.114 4.340 -0.002 0.000 0.211 108 L C 2.567 179.513 176.870 0.126 0.000 1.071 108 L CA 1.876 56.760 54.840 0.074 0.000 0.749 108 L CB -1.556 40.539 42.059 0.060 0.000 0.890 108 L HN -0.025 nan 8.230 nan 0.000 0.431 109 A N 0.718 123.640 122.820 0.170 0.000 1.859 109 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 109 A C 2.099 179.876 177.584 0.323 0.000 1.198 109 A CA 2.302 54.522 52.037 0.304 0.000 0.629 109 A CB -0.786 18.345 19.000 0.219 0.000 0.830 109 A HN 0.524 nan 8.150 nan 0.000 0.446 110 N N -0.657 118.164 118.700 0.200 0.000 2.188 110 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 110 N C 1.772 177.373 175.510 0.151 0.000 1.018 110 N CA 1.819 54.974 53.050 0.174 0.000 0.858 110 N CB -0.669 37.886 38.487 0.113 0.000 0.989 110 N HN 0.541 nan 8.380 nan 0.000 0.426 111 T N 2.650 117.275 114.554 0.119 0.000 2.684 111 T HA -0.080 4.268 4.350 -0.002 0.000 0.267 111 T C 2.181 176.950 174.700 0.116 0.000 1.036 111 T CA 0.719 62.874 62.100 0.092 0.000 1.148 111 T CB -0.410 68.496 68.868 0.063 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.738 122.040 121.223 0.132 0.000 2.129 112 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 112 L C 2.615 179.639 176.870 0.257 0.000 1.087 112 L CA 0.941 55.872 54.840 0.153 0.000 0.757 112 L CB -0.650 41.377 42.059 -0.053 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.425 119.647 119.914 0.265 0.000 2.244 113 V HA -0.297 3.822 4.120 -0.002 0.000 0.244 113 V C 2.683 178.820 176.094 0.071 0.000 1.042 113 V CA 2.395 64.807 62.300 0.187 0.000 1.006 113 V CB -0.912 31.019 31.823 0.180 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.629 112.971 114.554 0.078 0.000 3.051 114 T HA -0.129 4.219 4.350 -0.002 0.000 0.269 114 T C 1.732 176.457 174.700 0.040 0.000 1.127 114 T CA 1.518 63.643 62.100 0.041 0.000 1.107 114 T CB -0.209 68.685 68.868 0.044 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.444 121.716 121.223 0.082 0.000 2.102 115 L HA 0.305 4.644 4.340 -0.002 0.000 0.202 115 L C 2.683 179.607 176.870 0.090 0.000 1.076 115 L CA 1.585 56.497 54.840 0.119 0.000 0.761 115 L CB -0.479 41.700 42.059 0.200 0.000 0.921 115 L HN 0.296 nan 8.230 nan 0.000 0.444 116 E N -0.423 119.759 120.200 -0.030 0.000 2.023 116 E HA -0.292 4.057 4.350 -0.002 0.000 0.196 116 E C 2.140 178.590 176.600 -0.251 0.000 1.003 116 E CA 1.499 57.616 56.400 -0.471 0.000 0.809 116 E CB -0.253 28.951 29.700 -0.826 0.000 0.755 116 E HN 0.537 nan 8.360 nan 0.000 0.449 117 A N 1.126 123.846 122.820 -0.167 0.000 1.882 117 A HA -0.296 4.023 4.320 -0.002 0.000 0.220 117 A C 2.266 179.803 177.584 -0.078 0.000 1.253 117 A CA 2.222 54.189 52.037 -0.117 0.000 0.664 117 A CB -1.275 17.681 19.000 -0.073 0.000 0.838 117 A HN 0.462 nan 8.150 nan 0.000 0.460 118 L N -0.707 120.493 121.223 -0.039 0.000 2.079 118 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 118 L C 2.484 179.346 176.870 -0.012 0.000 1.081 118 L CA 2.457 57.288 54.840 -0.015 0.000 0.752 118 L CB -0.738 41.326 42.059 0.009 0.000 0.896 118 L HN 0.485 nan 8.230 nan 0.000 0.433 119 C N 0.316 119.608 119.300 -0.012 0.000 2.429 119 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 119 C C 2.800 177.779 174.990 -0.020 0.000 1.262 119 C CA 0.818 59.842 59.018 0.011 0.000 1.733 119 C CB -1.828 25.938 27.740 0.043 0.000 2.010 119 C HN 0.808 nan 8.230 nan 0.000 0.483 120 G N 0.267 109.024 108.800 -0.071 0.000 2.421 120 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 120 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 120 G C 1.451 176.328 174.900 -0.038 0.000 1.171 120 G CA 1.104 46.167 45.100 -0.062 0.000 0.775 120 G HN 0.326 nan 8.290 nan 0.000 0.543 121 M N 0.734 120.311 119.600 -0.038 0.000 2.067 121 M HA 0.123 4.602 4.480 -0.002 0.000 0.260 121 M C 2.630 178.925 176.300 -0.009 0.000 1.069 121 M CA 0.667 55.951 55.300 -0.026 0.000 1.117 121 M CB -1.727 30.859 32.600 -0.024 0.000 1.334 121 M HN 0.125 nan 8.290 nan 0.000 0.407 122 L N -0.084 121.138 121.223 -0.001 0.000 2.103 122 L HA -0.243 4.096 4.340 -0.002 0.000 0.215 122 L C 2.548 179.430 176.870 0.021 0.000 1.080 122 L CA 1.607 56.455 54.840 0.013 0.000 0.764 122 L CB -1.700 40.372 42.059 0.022 0.000 0.890 122 L HN 0.485 nan 8.230 nan 0.000 0.435 123 G N 0.002 108.813 108.800 0.019 0.000 2.418 123 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 123 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 123 G C 1.589 176.498 174.900 0.015 0.000 1.158 123 G CA 0.756 45.871 45.100 0.026 0.000 0.771 123 G HN 0.260 nan 8.290 nan 0.000 0.545 124 L N 1.228 122.449 121.223 -0.004 0.000 2.046 124 L HA 0.111 4.450 4.340 -0.002 0.000 0.208 124 L C 3.080 179.960 176.870 0.017 0.000 1.077 124 L CA 2.133 56.968 54.840 -0.008 0.000 0.747 124 L CB -0.503 41.541 42.059 -0.024 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.292 121.538 122.820 0.017 0.000 1.902 125 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 125 A C 2.239 179.851 177.584 0.046 0.000 1.181 125 A CA 1.979 54.030 52.037 0.024 0.000 0.623 125 A CB -1.029 17.980 19.000 0.016 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.276 119.672 119.914 0.056 0.000 2.358 126 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 126 V C 3.040 179.208 176.094 0.124 0.000 1.047 126 V CA 1.781 64.133 62.300 0.086 0.000 1.035 126 V CB -1.193 30.681 31.823 0.086 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.202 123.087 122.820 0.107 0.000 1.858 127 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 127 A C 2.471 180.173 177.584 0.197 0.000 1.190 127 A CA 2.248 54.375 52.037 0.150 0.000 0.617 127 A CB -1.004 18.038 19.000 0.070 0.000 0.827 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 A N 0.079 122.976 122.820 0.128 0.000 1.859 128 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 128 A C 2.469 180.159 177.584 0.178 0.000 1.209 128 A CA 2.863 54.977 52.037 0.129 0.000 0.639 128 A CB -1.338 17.706 19.000 0.073 0.000 0.835 128 A HN 0.637 nan 8.150 nan 0.000 0.450 129 S N 0.247 116.034 115.700 0.144 0.000 2.365 129 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 129 S C 1.859 176.598 174.600 0.232 0.000 1.039 129 S CA 1.693 59.987 58.200 0.157 0.000 1.033 129 S CB -0.768 62.495 63.200 0.105 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.399 122.761 121.223 0.231 0.000 1.956 130 L HA -0.164 4.175 4.340 -0.002 0.000 0.216 130 L C 2.475 179.422 176.870 0.128 0.000 1.073 130 L CA 1.188 56.146 54.840 0.197 0.000 0.762 130 L CB -0.856 41.400 42.059 0.328 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.527 120.198 120.570 0.258 0.000 2.074 131 I HA -0.438 3.731 4.170 -0.002 0.000 0.238 131 I C 2.592 178.885 176.117 0.294 0.000 1.037 131 I CA 2.300 63.777 61.300 0.295 0.000 1.301 131 I CB -1.340 36.834 38.000 0.291 0.000 1.016 131 I HN 0.344 nan 8.210 nan 0.000 0.400 132 Y N 1.786 122.182 120.300 0.159 0.000 2.165 132 Y HA -0.232 4.317 4.550 -0.002 0.000 0.286 132 Y C 2.643 178.634 175.900 0.152 0.000 1.155 132 Y CA 2.148 60.352 58.100 0.173 0.000 1.164 132 Y CB -0.225 38.306 38.460 0.119 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.539 124.594 122.820 0.392 0.000 1.865 133 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 133 A C 2.259 179.835 177.584 -0.015 0.000 1.191 133 A CA 2.204 54.376 52.037 0.224 0.000 0.623 133 A CB -0.706 18.420 19.000 0.210 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.395 118.056 120.500 -0.082 0.000 2.115 134 R HA 0.034 4.373 4.340 -0.002 0.000 0.226 134 R C 1.952 178.261 176.300 0.014 0.000 1.100 134 R CA 1.314 57.294 56.100 -0.199 0.000 0.980 134 R CB -0.565 29.385 30.300 -0.582 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.310 123.256 119.950 -0.006 0.000 2.206 135 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 135 F C 1.087 176.788 175.800 -0.165 0.000 1.090 135 F CA 1.233 59.254 58.000 0.036 0.000 1.323 135 F CB 0.044 39.062 39.000 0.030 0.000 1.028 135 F HN -0.058 nan 8.300 nan 0.000 0.492 136 T N 0.364 114.741 114.554 -0.295 0.000 4.058 136 T HA 0.349 4.698 4.350 -0.002 0.000 0.252 136 T C -0.061 174.431 174.700 -0.348 0.000 1.264 136 T CA -0.500 61.343 62.100 -0.429 0.000 1.094 136 T CB -0.841 67.618 68.868 -0.681 0.000 1.316 136 T HN 0.110 nan 8.240 nan 0.000 0.872 137 R N 1.988 122.262 120.500 -0.377 0.000 2.393 137 R HA 0.563 4.902 4.340 -0.002 0.000 0.315 137 R C -2.716 173.274 176.300 -0.517 0.000 0.952 137 R CA -1.664 54.219 56.100 -0.362 0.000 0.842 137 R CB 1.163 31.299 30.300 -0.272 0.000 1.163 137 R HN 0.320 nan 8.270 nan 0.000 0.450 138 P HA 0.359 nan 4.420 nan 0.000 0.283 138 P C -1.009 175.918 177.300 -0.621 0.000 1.278 138 P CA -0.697 61.735 63.100 -1.112 0.000 0.834 138 P CB 1.274 32.163 31.700 -1.351 0.000 1.150 139 T N -2.706 111.548 114.554 -0.500 0.000 2.937 139 T HA 0.689 5.038 4.350 -0.002 0.000 0.297 139 T C -0.289 174.434 174.700 0.038 0.000 0.991 139 T CA -0.904 61.093 62.100 -0.173 0.000 0.990 139 T CB 1.038 69.835 68.868 -0.117 0.000 0.991 139 T HN 0.476 nan 8.240 nan 0.000 0.440 140 A N 2.044 124.950 122.820 0.143 0.000 2.566 140 A HA 0.488 4.807 4.320 -0.002 0.000 0.245 140 A C 1.449 179.147 177.584 0.190 0.000 1.056 140 A CA 0.106 52.325 52.037 0.303 0.000 0.757 140 A CB -0.419 18.791 19.000 0.349 0.000 0.979 140 A HN 1.379 nan 8.150 nan 0.000 0.508 141 G N 2.210 111.145 108.800 0.224 0.000 3.318 141 G HA2 0.364 4.322 3.960 -0.002 0.000 0.230 141 G HA3 0.364 4.322 3.960 -0.002 0.000 0.230 141 G C 0.154 175.046 174.900 -0.014 0.000 1.317 141 G CA 0.015 45.172 45.100 0.095 0.000 1.197 141 G HN 0.628 nan 8.290 nan 0.000 0.514 142 V N 0.738 120.622 119.914 -0.050 0.000 2.465 142 V HA 0.418 4.537 4.120 -0.002 0.000 0.279 142 V C -0.050 175.910 176.094 -0.222 0.000 1.045 142 V CA -0.895 61.267 62.300 -0.229 0.000 0.938 142 V CB 1.599 33.132 31.823 -0.483 0.000 0.986 142 V HN 0.243 nan 8.190 nan 0.000 0.467 143 L N 5.482 126.520 121.223 -0.308 0.000 2.322 143 L HA 0.676 5.015 4.340 -0.002 0.000 0.281 143 L C -0.974 175.784 176.870 -0.187 0.000 1.014 143 L CA 0.113 54.847 54.840 -0.176 0.000 0.815 143 L CB 1.236 43.148 42.059 -0.244 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.490 122.451 119.950 0.018 0.000 2.420 144 F HA 0.442 4.968 4.527 -0.002 0.000 0.342 144 F C 0.793 176.750 175.800 0.262 0.000 1.113 144 F CA -0.534 57.486 58.000 0.033 0.000 1.059 144 F CB 1.445 40.209 39.000 -0.394 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.589 116.473 115.700 0.307 0.000 2.626 145 S HA -0.054 4.415 4.470 -0.002 0.000 0.303 145 S C 1.219 176.096 174.600 0.462 0.000 1.256 145 S CA -0.108 58.129 58.200 0.063 0.000 1.069 145 S CB 0.546 63.527 63.200 -0.366 0.000 0.807 145 S HN 0.814 nan 8.310 nan 0.000 0.500 146 S N 2.666 118.739 115.700 0.623 0.000 2.440 146 S HA -0.048 4.421 4.470 -0.002 0.000 0.238 146 S C 0.743 175.562 174.600 0.365 0.000 1.010 146 S CA 0.331 58.787 58.200 0.427 0.000 0.972 146 S CB -0.329 62.940 63.200 0.116 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.127 120.487 120.500 0.191 0.000 2.867 147 R HA 0.640 4.979 4.340 -0.002 0.000 0.268 147 R C -0.448 175.697 176.300 -0.259 0.000 1.014 147 R CA -0.651 55.399 56.100 -0.083 0.000 0.946 147 R CB 1.351 31.597 30.300 -0.090 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.616 119.930 119.600 -0.477 0.000 2.706 148 M HA 0.624 5.103 4.480 -0.002 0.000 0.304 148 M C 0.014 176.040 176.300 -0.458 0.000 1.217 148 M CA -1.242 53.797 55.300 -0.435 0.000 0.922 148 M CB 1.976 34.213 32.600 -0.606 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.575 119.068 119.914 -0.452 0.000 2.971 149 V HA 0.666 4.785 4.120 -0.002 0.000 0.309 149 V C -1.442 174.366 176.094 -0.476 0.000 1.130 149 V CA -0.772 61.218 62.300 -0.516 0.000 0.964 149 V CB 2.265 33.726 31.823 -0.603 0.000 1.029 149 V HN 0.830 nan 8.190 nan 0.000 0.427 150 I N 4.395 124.639 120.570 -0.544 0.000 2.362 150 I HA 0.789 4.958 4.170 -0.002 0.000 0.289 150 I C 0.031 175.986 176.117 -0.269 0.000 0.994 150 I CA -0.051 60.974 61.300 -0.459 0.000 1.158 150 I CB 1.691 39.229 38.000 -0.770 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.577 119.177 115.700 -0.165 0.000 2.587 151 S HA 0.398 4.867 4.470 -0.002 0.000 0.269 151 S C -1.563 173.062 174.600 0.042 0.000 1.154 151 S CA -1.045 57.091 58.200 -0.106 0.000 0.824 151 S CB 1.991 65.013 63.200 -0.298 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.260 121.729 120.400 0.115 0.000 2.317 152 D HA 0.552 5.191 4.640 -0.002 0.000 0.252 152 D C -0.904 175.533 176.300 0.228 0.000 1.174 152 D CA 0.416 54.500 54.000 0.140 0.000 0.866 152 D CB 0.451 41.313 40.800 0.103 0.000 1.127 152 D HN 0.464 nan 8.370 nan 0.000 0.467 153 F N 0.987 120.964 119.950 0.044 0.000 2.551 153 F HA 0.276 4.802 4.527 -0.002 0.000 0.316 153 F C 0.546 176.361 175.800 0.024 0.000 1.089 153 F CA -0.973 57.054 58.000 0.046 0.000 0.915 153 F CB 1.462 40.494 39.000 0.054 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.920 123.671 120.200 -0.749 0.000 2.162 154 E HA -0.203 4.146 4.350 -0.002 0.000 0.209 154 E C 0.949 177.461 176.600 -0.147 0.000 1.328 154 E CA 1.399 57.506 56.400 -0.487 0.000 0.712 154 E CB -1.203 28.142 29.700 -0.593 0.000 1.107 154 E HN 1.319 nan 8.360 nan 0.000 0.347 155 G N 0.090 108.838 108.800 -0.086 0.000 2.148 155 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.254 155 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.254 155 G C -0.168 174.736 174.900 0.006 0.000 0.981 155 G CA 0.737 45.818 45.100 -0.031 0.000 0.670 155 G HN 0.411 nan 8.290 nan 0.000 0.528 156 K N -0.835 119.587 120.400 0.037 0.000 2.523 156 K HA 0.521 4.840 4.320 -0.002 0.000 0.257 156 K C -3.451 173.188 176.600 0.065 0.000 0.932 156 K CA -2.341 53.971 56.287 0.041 0.000 0.812 156 K CB 2.541 35.049 32.500 0.013 0.000 1.326 156 K HN -0.063 nan 8.250 nan 0.000 0.433 157 P HA 0.056 nan 4.420 nan 0.000 0.265 157 P C -0.913 176.404 177.300 0.029 0.000 1.193 157 P CA 0.254 63.385 63.100 0.051 0.000 0.765 157 P CB 0.496 32.229 31.700 0.054 0.000 0.823 158 T N 3.231 117.795 114.554 0.016 0.000 2.881 158 T HA 0.381 4.730 4.350 -0.002 0.000 0.290 158 T C -0.578 174.073 174.700 -0.082 0.000 1.000 158 T CA -0.553 61.533 62.100 -0.024 0.000 0.978 158 T CB 0.893 69.762 68.868 0.002 0.000 0.997 158 T HN 0.134 nan 8.240 nan 0.000 0.443 159 L N 5.346 126.522 121.223 -0.079 0.000 2.367 159 L HA 0.657 4.996 4.340 -0.002 0.000 0.275 159 L C -0.342 176.463 176.870 -0.109 0.000 1.129 159 L CA 0.300 55.045 54.840 -0.159 0.000 0.839 159 L CB -0.059 41.914 42.059 -0.143 0.000 1.133 159 L HN 0.696 nan 8.230 nan 0.000 0.453 160 M N 4.725 124.248 119.600 -0.128 0.000 2.618 160 M HA 0.732 5.211 4.480 -0.002 0.000 0.281 160 M C -1.124 175.185 176.300 0.016 0.000 1.267 160 M CA -0.874 54.396 55.300 -0.050 0.000 0.845 160 M CB 2.318 34.918 32.600 -0.000 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.458 120.038 119.600 -0.034 0.000 2.843 161 M HA 0.852 5.331 4.480 -0.002 0.000 0.273 161 M C -1.399 174.692 176.300 -0.349 0.000 1.286 161 M CA -0.617 54.632 55.300 -0.084 0.000 0.807 161 M CB 2.027 34.602 32.600 -0.041 0.000 1.684 161 M HN 0.747 nan 8.290 nan 0.000 0.458 162 R N 0.076 120.274 120.500 -0.503 0.000 2.668 162 R HA 0.889 5.228 4.340 -0.002 0.000 0.272 162 R C -2.001 174.251 176.300 -0.081 0.000 1.019 162 R CA -0.921 54.938 56.100 -0.402 0.000 0.894 162 R CB 1.267 31.210 30.300 -0.595 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.504 122.698 121.223 -0.048 0.000 2.325 163 L HA 0.816 5.155 4.340 -0.002 0.000 0.278 163 L C -0.283 176.653 176.870 0.110 0.000 1.023 163 L CA -0.948 53.835 54.840 -0.095 0.000 0.811 163 L CB 2.038 43.823 42.059 -0.458 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.912 124.593 122.820 -0.232 0.000 2.343 164 A HA 0.516 4.835 4.320 -0.002 0.000 0.316 164 A C -0.758 176.668 177.584 -0.264 0.000 1.104 164 A CA -0.633 51.197 52.037 -0.345 0.000 0.768 164 A CB 1.143 19.524 19.000 -1.032 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.298 120.827 118.700 -0.286 0.000 2.475 165 N HA 0.145 4.883 4.740 -0.002 0.000 0.267 165 N C 0.258 175.603 175.510 -0.275 0.000 1.169 165 N CA -0.136 52.691 53.050 -0.372 0.000 0.947 165 N CB 0.532 38.586 38.487 -0.722 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.288 123.403 121.223 -0.181 0.000 2.592 166 L HA 0.206 4.545 4.340 -0.002 0.000 0.227 166 L C 0.636 177.447 176.870 -0.098 0.000 1.127 166 L CA 0.267 55.020 54.840 -0.144 0.000 0.884 166 L CB 0.022 42.020 42.059 -0.102 0.000 1.065 166 L HN 0.412 nan 8.230 nan 0.000 0.457 167 R N -1.267 119.183 120.500 -0.083 0.000 2.888 167 R HA 0.339 4.677 4.340 -0.002 0.000 0.266 167 R C 0.615 176.864 176.300 -0.085 0.000 1.020 167 R CA -0.860 55.209 56.100 -0.053 0.000 0.963 167 R CB 1.492 31.801 30.300 0.015 0.000 1.197 167 R HN -0.202 nan 8.270 nan 0.000 0.481 168 I N 0.237 120.765 120.570 -0.071 0.000 2.394 168 I HA -0.086 4.083 4.170 -0.002 0.000 0.251 168 I C 0.329 176.394 176.117 -0.087 0.000 1.136 168 I CA 0.990 62.243 61.300 -0.080 0.000 1.425 168 I CB -0.624 37.339 38.000 -0.062 0.000 1.079 168 I HN 0.469 nan 8.210 nan 0.000 0.425 169 E N 1.840 122.004 120.200 -0.061 0.000 2.422 169 E HA 0.154 4.503 4.350 -0.002 0.000 0.260 169 E C -0.029 176.460 176.600 -0.185 0.000 1.108 169 E CA 0.113 56.474 56.400 -0.065 0.000 0.943 169 E CB 0.150 29.876 29.700 0.042 0.000 0.961 169 E HN 0.324 nan 8.360 nan 0.000 0.443 170 Q N 1.113 120.795 119.800 -0.197 0.000 2.257 170 Q HA 0.554 4.893 4.340 -0.002 0.000 0.262 170 Q C -0.287 175.560 176.000 -0.255 0.000 0.997 170 Q CA -0.676 54.992 55.803 -0.225 0.000 0.873 170 Q CB 1.770 30.435 28.738 -0.122 0.000 1.312 170 Q HN 0.438 nan 8.270 nan 0.000 0.450 171 I N 2.689 123.167 120.570 -0.154 0.000 2.378 171 I HA 0.392 4.561 4.170 -0.002 0.000 0.291 171 I C -0.066 176.139 176.117 0.146 0.000 0.992 171 I CA -0.995 60.317 61.300 0.021 0.000 1.154 171 I CB 1.155 39.310 38.000 0.258 0.000 1.315 171 I HN 0.557 nan 8.210 nan 0.000 0.448 172 I N 2.784 123.450 120.570 0.159 0.000 2.437 172 I HA 0.376 4.545 4.170 -0.002 0.000 0.298 172 I C 0.476 176.661 176.117 0.113 0.000 0.984 172 I CA -0.497 60.875 61.300 0.121 0.000 1.214 172 I CB 1.492 39.546 38.000 0.089 0.000 1.365 172 I HN 0.852 nan 8.210 nan 0.000 0.469 173 E N 2.600 122.836 120.200 0.060 0.000 2.199 173 E HA -0.268 4.081 4.350 -0.002 0.000 0.208 173 E C -0.475 176.153 176.600 0.047 0.000 1.310 173 E CA 0.454 56.876 56.400 0.037 0.000 0.709 173 E CB -1.799 27.917 29.700 0.027 0.000 1.127 173 E HN 0.954 nan 8.360 nan 0.000 0.354 174 A N 1.953 124.820 122.820 0.079 0.000 2.371 174 A HA 0.503 4.822 4.320 -0.002 0.000 0.257 174 A C 0.137 177.759 177.584 0.063 0.000 1.089 174 A CA 0.415 52.481 52.037 0.048 0.000 0.794 174 A CB 0.617 19.817 19.000 0.334 0.000 1.029 174 A HN 0.635 nan 8.150 nan 0.000 0.488 175 D N -1.039 119.317 120.400 -0.072 0.000 2.599 175 D HA 0.531 5.170 4.640 -0.002 0.000 0.252 175 D C -1.355 174.895 176.300 -0.085 0.000 1.232 175 D CA -0.532 53.519 54.000 0.085 0.000 0.819 175 D CB 1.399 42.215 40.800 0.027 0.000 1.401 175 D HN 0.678 nan 8.370 nan 0.000 0.429 176 V N 0.037 119.892 119.914 -0.099 0.000 2.925 176 V HA 0.500 4.619 4.120 -0.002 0.000 0.311 176 V C -1.637 174.320 176.094 -0.229 0.000 1.104 176 V CA -0.446 61.770 62.300 -0.140 0.000 0.954 176 V CB 2.071 33.713 31.823 -0.301 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.538 124.624 119.070 0.027 0.000 2.489 177 H HA 0.483 5.038 4.556 -0.002 0.000 0.343 177 H C -1.246 174.121 175.328 0.065 0.000 1.086 177 H CA -0.614 55.464 56.048 0.049 0.000 1.198 177 H CB 2.236 32.035 29.762 0.061 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.861 126.182 121.223 0.163 0.000 2.301 178 L HA 0.259 4.598 4.340 -0.002 0.000 0.278 178 L C -0.956 176.003 176.870 0.148 0.000 1.022 178 L CA -0.628 54.297 54.840 0.143 0.000 0.854 178 L CB 0.699 42.806 42.059 0.079 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.870 125.875 119.914 0.152 0.000 2.384 179 V HA 0.356 4.475 4.120 -0.002 0.000 0.287 179 V C -0.125 175.966 176.094 -0.004 0.000 1.020 179 V CA -0.830 61.531 62.300 0.100 0.000 0.850 179 V CB 1.667 33.562 31.823 0.121 0.000 0.987 179 V HN 0.627 nan 8.190 nan 0.000 0.436 180 L N 7.693 128.886 121.223 -0.050 0.000 2.319 180 L HA 0.607 4.946 4.340 -0.002 0.000 0.280 180 L C -0.405 176.270 176.870 -0.324 0.000 1.099 180 L CA 0.594 55.239 54.840 -0.326 0.000 0.828 180 L CB 1.181 43.105 42.059 -0.225 0.000 1.150 180 L HN 0.417 nan 8.230 nan 0.000 0.442 181 V N 6.414 126.033 119.914 -0.491 0.000 2.540 181 V HA 0.791 4.910 4.120 -0.002 0.000 0.302 181 V C -0.181 175.726 176.094 -0.312 0.000 1.035 181 V CA -0.587 61.430 62.300 -0.472 0.000 0.873 181 V CB 1.523 32.915 31.823 -0.718 0.000 0.992 181 V HN 1.019 nan 8.190 nan 0.000 0.428 182 R N 1.992 122.386 120.500 -0.178 0.000 2.712 182 R HA 0.646 4.985 4.340 -0.002 0.000 0.272 182 R C -1.198 175.048 176.300 -0.090 0.000 1.032 182 R CA -0.723 55.310 56.100 -0.112 0.000 0.874 182 R CB 1.447 31.685 30.300 -0.105 0.000 1.256 182 R HN 0.444 nan 8.270 nan 0.000 0.468 183 S N 0.421 116.063 115.700 -0.097 0.000 2.584 183 S HA 0.328 4.797 4.470 -0.002 0.000 0.273 183 S C -0.663 173.800 174.600 -0.229 0.000 1.311 183 S CA -0.682 57.422 58.200 -0.161 0.000 1.034 183 S CB 0.845 63.974 63.200 -0.117 0.000 0.939 183 S HN 0.499 nan 8.310 nan 0.000 0.513 184 E N 0.678 120.590 120.200 -0.481 0.000 2.446 184 E HA 0.473 4.822 4.350 -0.002 0.000 0.276 184 E C -1.287 175.007 176.600 -0.511 0.000 0.969 184 E CA -0.884 55.217 56.400 -0.498 0.000 0.800 184 E CB 1.271 30.630 29.700 -0.568 0.000 1.341 184 E HN 0.257 nan 8.360 nan 0.000 0.460 185 I N 1.470 121.896 120.570 -0.238 0.000 2.406 185 I HA 0.195 4.364 4.170 -0.002 0.000 0.290 185 I C 0.466 176.621 176.117 0.065 0.000 0.999 185 I CA -0.461 60.795 61.300 -0.074 0.000 1.124 185 I CB 1.304 39.290 38.000 -0.023 0.000 1.289 185 I HN 0.399 nan 8.210 nan 0.000 0.441 186 S N 4.312 120.149 115.700 0.228 0.000 2.593 186 S HA 0.105 4.574 4.470 -0.002 0.000 0.269 186 S C 1.239 175.916 174.600 0.127 0.000 1.334 186 S CA 0.015 58.364 58.200 0.248 0.000 1.015 186 S CB 0.797 64.157 63.200 0.267 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.288 121.148 119.800 0.101 0.000 2.112 187 Q HA -0.190 4.149 4.340 -0.002 0.000 0.206 187 Q C 1.513 177.548 176.000 0.057 0.000 0.987 187 Q CA 2.052 57.895 55.803 0.067 0.000 0.858 187 Q CB -0.258 28.513 28.738 0.055 0.000 0.905 187 Q HN 0.728 nan 8.270 nan 0.000 0.420 188 E N -0.336 119.900 120.200 0.060 0.000 2.463 188 E HA -0.023 4.326 4.350 -0.002 0.000 0.201 188 E C 0.846 177.479 176.600 0.056 0.000 1.045 188 E CA 0.728 57.157 56.400 0.049 0.000 0.872 188 E CB -0.265 29.459 29.700 0.040 0.000 0.797 188 E HN 0.518 nan 8.360 nan 0.000 0.538 189 G N -0.735 108.109 108.800 0.073 0.000 2.198 189 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.257 189 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.257 189 G C 0.258 175.211 174.900 0.088 0.000 1.042 189 G CA 0.320 45.461 45.100 0.069 0.000 0.791 189 G HN 0.455 nan 8.290 nan 0.000 0.502 190 M N -0.437 119.247 119.600 0.140 0.000 2.162 190 M HA 0.758 5.237 4.480 -0.002 0.000 0.356 190 M C 0.639 177.093 176.300 0.257 0.000 1.303 190 M CA -0.110 55.301 55.300 0.186 0.000 1.116 190 M CB 1.343 34.058 32.600 0.192 0.000 1.632 190 M HN 1.339 nan 8.290 nan 0.000 0.469 191 V N 7.702 127.709 119.914 0.155 0.000 2.288 191 V HA 0.716 4.834 4.120 -0.002 0.000 0.266 191 V C -0.657 175.484 176.094 0.079 0.000 1.048 191 V CA -0.502 61.825 62.300 0.044 0.000 0.842 191 V CB -0.948 30.872 31.823 -0.006 0.000 1.064 191 V HN 0.988 nan 8.190 nan 0.000 0.472 192 F N 5.225 125.184 119.950 0.015 0.000 2.613 192 F HA 0.788 5.314 4.527 -0.002 0.000 0.342 192 F C -0.001 175.815 175.800 0.026 0.000 1.066 192 F CA -1.474 56.535 58.000 0.016 0.000 1.002 192 F CB 0.967 39.977 39.000 0.017 0.000 1.319 192 F HN 0.049 nan 8.300 nan 0.000 0.495 193 R N 2.079 122.720 120.500 0.234 0.000 2.229 193 R HA 0.406 4.745 4.340 -0.002 0.000 0.328 193 R C -0.738 175.797 176.300 0.391 0.000 1.009 193 R CA -0.497 55.703 56.100 0.167 0.000 0.864 193 R CB 1.374 31.760 30.300 0.143 0.000 1.085 193 R HN 0.810 nan 8.270 nan 0.000 0.453 194 R N 2.660 123.332 120.500 0.286 0.000 2.778 194 R HA 0.458 4.797 4.340 -0.002 0.000 0.277 194 R C -0.863 175.639 176.300 0.337 0.000 0.977 194 R CA -0.523 55.819 56.100 0.404 0.000 0.950 194 R CB 1.211 31.735 30.300 0.373 0.000 1.165 194 R HN 0.390 nan 8.270 nan 0.000 0.474 195 F N 1.735 121.644 119.950 -0.069 0.000 2.436 195 F HA 0.332 4.858 4.527 -0.002 0.000 0.340 195 F C -0.154 175.541 175.800 -0.175 0.000 1.113 195 F CA -0.856 57.104 58.000 -0.066 0.000 1.022 195 F CB 1.612 40.580 39.000 -0.053 0.000 1.128 195 F HN 0.490 nan 8.300 nan 0.000 0.466 196 H N 1.186 120.341 119.070 0.142 0.000 2.646 196 H HA 0.148 4.703 4.556 -0.002 0.000 0.328 196 H C -0.760 174.623 175.328 0.091 0.000 0.998 196 H CA -0.764 55.349 56.048 0.107 0.000 1.225 196 H CB 1.021 30.820 29.762 0.062 0.000 1.457 196 H HN 0.425 nan 8.280 nan 0.000 0.505 197 D N 3.285 123.805 120.400 0.199 0.000 2.390 197 D HA 0.072 4.711 4.640 -0.002 0.000 0.249 197 D C -0.439 175.951 176.300 0.150 0.000 1.144 197 D CA -0.043 54.063 54.000 0.177 0.000 0.880 197 D CB 0.853 41.763 40.800 0.184 0.000 1.182 197 D HN 0.463 nan 8.370 nan 0.000 0.451 198 L N 3.304 124.575 121.223 0.080 0.000 2.272 198 L HA 0.230 4.568 4.340 -0.002 0.000 0.289 198 L C 0.700 177.669 176.870 0.165 0.000 1.032 198 L CA -0.780 54.037 54.840 -0.039 0.000 0.810 198 L CB 1.461 43.208 42.059 -0.521 0.000 1.205 198 L HN 0.219 nan 8.230 nan 0.000 0.422 199 T N 4.710 119.455 114.554 0.318 0.000 2.871 199 T HA 0.215 4.564 4.350 -0.002 0.000 0.296 199 T C 0.207 175.082 174.700 0.291 0.000 0.998 199 T CA 0.030 62.284 62.100 0.257 0.000 1.162 199 T CB 0.059 69.052 68.868 0.208 0.000 0.947 199 T HN 0.280 nan 8.240 nan 0.000 0.536 200 L N 3.266 124.589 121.223 0.167 0.000 2.322 200 L HA 0.333 4.672 4.340 -0.002 0.000 0.279 200 L C 2.200 179.129 176.870 0.099 0.000 1.036 200 L CA -0.865 54.052 54.840 0.129 0.000 0.807 200 L CB 1.345 43.451 42.059 0.078 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.416 114.183 114.554 0.075 0.000 2.881 201 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 201 T C 0.860 175.621 174.700 0.101 0.000 1.068 201 T CA 0.924 63.067 62.100 0.072 0.000 1.131 201 T CB -0.002 68.896 68.868 0.050 0.000 0.871 201 T HN 0.589 nan 8.240 nan 0.000 0.479 202 R N -0.182 120.407 120.500 0.149 0.000 2.531 202 R HA 0.433 4.772 4.340 -0.002 0.000 0.293 202 R C 0.172 176.683 176.300 0.353 0.000 1.124 202 R CA 0.099 56.328 56.100 0.216 0.000 0.945 202 R CB 1.466 31.902 30.300 0.227 0.000 1.195 202 R HN 0.118 nan 8.270 nan 0.000 0.433 203 S N 2.840 118.686 115.700 0.244 0.000 2.506 203 S HA 0.298 4.767 4.470 -0.002 0.000 0.219 203 S C 0.311 175.078 174.600 0.280 0.000 1.031 203 S CA -0.065 58.257 58.200 0.203 0.000 0.911 203 S CB 0.393 63.617 63.200 0.041 0.000 0.812 203 S HN 0.446 nan 8.310 nan 0.000 0.497 204 R N 1.863 122.473 120.500 0.184 0.000 2.532 204 R HA 0.515 4.854 4.340 -0.002 0.000 0.295 204 R C -1.171 175.050 176.300 -0.131 0.000 0.968 204 R CA -0.154 55.996 56.100 0.084 0.000 0.916 204 R CB 1.518 31.829 30.300 0.018 0.000 1.124 204 R HN 0.266 nan 8.270 nan 0.000 0.463 205 S N 3.980 119.520 115.700 -0.266 0.000 2.746 205 S HA 0.375 4.844 4.470 -0.002 0.000 0.273 205 S C -2.126 172.368 174.600 -0.178 0.000 1.172 205 S CA -1.404 56.519 58.200 -0.461 0.000 1.116 205 S CB 1.381 63.941 63.200 -1.067 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.131 nan 4.420 nan 0.000 0.220 206 P C -0.095 177.195 177.300 -0.016 0.000 1.148 206 P CA 0.957 64.029 63.100 -0.046 0.000 0.803 206 P CB 0.107 31.781 31.700 -0.045 0.000 0.782 207 I N -1.281 119.268 120.570 -0.034 0.000 2.623 207 I HA 0.192 4.361 4.170 -0.002 0.000 0.275 207 I C -0.649 175.493 176.117 0.042 0.000 1.108 207 I CA -1.021 60.280 61.300 0.001 0.000 1.120 207 I CB 0.763 38.745 38.000 -0.029 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.523 125.439 119.950 -0.057 0.000 2.424 208 F HA 0.365 4.891 4.527 -0.002 0.000 0.356 208 F C 0.987 176.774 175.800 -0.021 0.000 1.110 208 F CA -0.253 57.734 58.000 -0.022 0.000 1.161 208 F CB 1.038 40.128 39.000 0.149 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.185 119.631 115.700 -0.423 0.000 2.648 209 S HA 0.256 4.725 4.470 -0.002 0.000 0.270 209 S C 0.653 174.973 174.600 -0.467 0.000 1.082 209 S CA -0.013 57.922 58.200 -0.442 0.000 1.116 209 S CB 0.233 63.313 63.200 -0.201 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.026 120.983 121.223 -0.356 0.000 3.383 210 L HA 0.565 4.904 4.340 -0.002 0.000 0.169 210 L C 0.493 177.351 176.870 -0.021 0.000 1.161 210 L CA -0.021 54.734 54.840 -0.140 0.000 0.847 210 L CB -0.137 42.007 42.059 0.140 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.130 114.757 115.700 0.311 0.000 2.549 211 S HA 0.587 5.056 4.470 -0.002 0.000 0.280 211 S C -2.487 172.484 174.600 0.619 0.000 1.109 211 S CA -0.373 58.088 58.200 0.434 0.000 0.905 211 S CB 1.932 65.300 63.200 0.279 0.000 1.081 211 S HN 0.227 nan 8.310 nan 0.000 0.477 212 W N 3.493 124.969 121.300 0.294 0.000 2.830 212 W HA 0.530 5.189 4.660 -0.002 0.000 0.335 212 W C -1.440 175.068 176.519 -0.019 0.000 1.043 212 W CA -0.754 56.648 57.345 0.095 0.000 1.239 212 W CB 1.153 30.539 29.460 -0.124 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.755 120.515 114.554 0.343 0.000 2.753 213 T HA 0.392 4.740 4.350 -0.002 0.000 0.297 213 T C -0.138 174.531 174.700 -0.053 0.000 0.981 213 T CA -0.300 61.800 62.100 0.001 0.000 0.956 213 T CB 0.600 69.461 68.868 -0.012 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.274 125.007 119.914 -0.302 0.000 2.607 214 V HA 0.534 4.652 4.120 -0.002 0.000 0.289 214 V C 0.129 176.136 176.094 -0.145 0.000 1.053 214 V CA -0.611 61.503 62.300 -0.311 0.000 0.996 214 V CB 0.929 32.456 31.823 -0.494 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.607 123.159 119.600 -0.079 0.000 2.386 215 M HA 0.426 4.905 4.480 -0.002 0.000 0.293 215 M C -1.159 175.159 176.300 0.029 0.000 1.120 215 M CA -0.527 54.734 55.300 -0.066 0.000 0.909 215 M CB 2.293 34.790 32.600 -0.171 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.831 122.866 119.070 -0.058 0.000 2.725 216 H HA 0.468 5.023 4.556 -0.002 0.000 0.283 216 H C -2.657 172.667 175.328 -0.006 0.000 1.110 216 H CA -1.718 54.322 56.048 -0.014 0.000 1.289 216 H CB 1.074 30.836 29.762 0.001 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.062 nan 4.420 nan 0.000 0.264 217 P C -0.256 176.739 177.300 -0.509 0.000 1.179 217 P CA 0.539 63.478 63.100 -0.268 0.000 0.763 217 P CB 1.156 32.765 31.700 -0.151 0.000 0.806 218 I N 3.236 123.672 120.570 -0.224 0.000 2.328 218 I HA 0.267 4.436 4.170 -0.002 0.000 0.287 218 I C 0.579 176.700 176.117 0.006 0.000 1.012 218 I CA -0.318 60.928 61.300 -0.090 0.000 1.195 218 I CB 1.220 39.262 38.000 0.070 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.442 123.796 120.400 -0.077 0.000 2.867 219 D HA 0.146 4.785 4.640 -0.002 0.000 0.308 219 D C 0.868 176.745 176.300 -0.706 0.000 1.202 219 D CA -0.545 53.260 54.000 -0.324 0.000 1.035 219 D CB 0.277 40.764 40.800 -0.523 0.000 1.427 219 D HN 0.507 nan 8.370 nan 0.000 0.570 220 H N -1.326 117.224 119.070 -0.867 0.000 2.541 220 H HA -0.039 4.516 4.556 -0.002 0.000 0.289 220 H C 0.544 175.654 175.328 -0.362 0.000 1.054 220 H CA 1.193 56.639 56.048 -1.003 0.000 1.250 220 H CB -0.455 28.905 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.248 119.225 119.070 -0.155 0.000 2.595 221 H HA 0.128 4.683 4.556 -0.002 0.000 0.265 221 H C 0.787 176.156 175.328 0.068 0.000 0.953 221 H CA -0.085 55.965 56.048 0.003 0.000 1.197 221 H CB 0.679 30.461 29.762 0.034 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.753 117.564 115.700 0.185 0.000 2.510 222 S HA 0.026 4.495 4.470 -0.002 0.000 0.279 222 S C -1.687 173.064 174.600 0.252 0.000 1.284 222 S CA -1.457 56.929 58.200 0.309 0.000 1.059 222 S CB 0.721 64.143 63.200 0.370 0.000 0.901 222 S HN 0.099 nan 8.310 nan 0.000 0.491 223 P HA 0.002 nan 4.420 nan 0.000 0.231 223 P C 0.590 177.918 177.300 0.046 0.000 1.158 223 P CA 0.782 63.864 63.100 -0.029 0.000 0.763 223 P CB -0.224 31.247 31.700 -0.382 0.000 0.805 224 I N -6.893 113.785 120.570 0.182 0.000 3.877 224 I HA 0.265 4.434 4.170 -0.002 0.000 0.332 224 I C 0.025 176.285 176.117 0.239 0.000 1.525 224 I CA -1.012 60.410 61.300 0.203 0.000 1.146 224 I CB -0.579 37.570 38.000 0.247 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.225 123.595 120.300 0.117 0.000 2.610 225 Y HA 0.374 4.923 4.550 -0.002 0.000 0.332 225 Y C 1.502 177.458 175.900 0.092 0.000 1.201 225 Y CA 0.662 58.821 58.100 0.098 0.000 1.465 225 Y CB 0.589 39.103 38.460 0.091 0.000 1.283 225 Y HN 0.480 nan 8.280 nan 0.000 0.563 226 G N 4.418 112.821 108.800 -0.661 0.000 2.395 226 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.300 226 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.300 226 G C -0.299 174.511 174.900 -0.151 0.000 0.998 226 G CA 0.603 45.413 45.100 -0.484 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.040 120.231 120.200 -0.016 0.000 2.187 227 E HA 0.662 5.011 4.350 -0.002 0.000 0.268 227 E C 0.936 177.583 176.600 0.078 0.000 0.896 227 E CA -0.029 56.408 56.400 0.062 0.000 0.766 227 E CB 1.113 30.905 29.700 0.153 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.573 115.090 114.554 -0.061 0.000 2.867 228 T HA 0.177 4.526 4.350 -0.002 0.000 0.286 228 T C 0.922 175.463 174.700 -0.265 0.000 1.022 228 T CA -0.425 61.491 62.100 -0.307 0.000 0.933 228 T CB 0.544 69.224 68.868 -0.313 0.000 1.280 228 T HN 0.426 nan 8.240 nan 0.000 0.566 229 D N 0.481 120.536 120.400 -0.575 0.000 2.084 229 D HA -0.099 4.540 4.640 -0.002 0.000 0.196 229 D C 2.592 178.846 176.300 -0.076 0.000 0.985 229 D CA 2.036 55.892 54.000 -0.240 0.000 0.826 229 D CB -0.752 39.796 40.800 -0.421 0.000 0.978 229 D HN 0.815 nan 8.370 nan 0.000 0.456 230 E N -0.001 120.119 120.200 -0.135 0.000 2.065 230 E HA -0.274 4.075 4.350 -0.002 0.000 0.201 230 E C 2.084 178.665 176.600 -0.032 0.000 1.016 230 E CA 2.939 59.294 56.400 -0.076 0.000 0.818 230 E CB -1.987 27.659 29.700 -0.090 0.000 0.749 230 E HN 0.633 nan 8.360 nan 0.000 0.453 231 T N -0.793 113.744 114.554 -0.027 0.000 2.833 231 T HA -0.025 4.324 4.350 -0.002 0.000 0.269 231 T C 2.174 176.898 174.700 0.040 0.000 1.054 231 T CA 1.331 63.433 62.100 0.005 0.000 1.135 231 T CB -0.270 68.602 68.868 0.008 0.000 0.869 231 T HN 0.355 nan 8.240 nan 0.000 0.466 232 L N 0.264 121.538 121.223 0.085 0.000 2.023 232 L HA 0.024 4.363 4.340 -0.002 0.000 0.205 232 L C 3.321 180.228 176.870 0.061 0.000 1.073 232 L CA 1.278 56.191 54.840 0.122 0.000 0.745 232 L CB -0.411 41.800 42.059 0.254 0.000 0.900 232 L HN 0.175 nan 8.230 nan 0.000 0.435 233 R N -0.002 120.523 120.500 0.040 0.000 2.117 233 R HA -0.197 4.142 4.340 -0.002 0.000 0.243 233 R C 1.950 178.240 176.300 -0.016 0.000 1.143 233 R CA 1.602 57.693 56.100 -0.015 0.000 0.968 233 R CB -0.594 29.693 30.300 -0.022 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.302 119.004 118.700 0.003 0.000 2.309 234 N HA -0.087 4.652 4.740 -0.002 0.000 0.182 234 N C 1.240 176.763 175.510 0.022 0.000 1.018 234 N CA 1.518 54.574 53.050 0.009 0.000 0.876 234 N CB -0.020 38.468 38.487 0.001 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.632 115.081 115.700 0.022 0.000 2.597 235 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 235 S C 0.244 174.887 174.600 0.072 0.000 0.955 235 S CA -0.369 57.842 58.200 0.018 0.000 0.933 235 S CB -0.333 62.861 63.200 -0.010 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.761 121.807 119.070 -0.039 0.000 2.527 236 H HA -0.168 4.387 4.556 -0.002 0.000 0.321 236 H C -0.475 174.807 175.328 -0.076 0.000 1.092 236 H CA 0.726 56.748 56.048 -0.043 0.000 1.118 236 H CB -1.687 28.049 29.762 -0.044 0.000 1.536 236 H HN 0.691 nan 8.280 nan 0.000 0.407 237 S N 0.937 116.639 115.700 0.004 0.000 2.480 237 S HA 0.658 5.126 4.470 -0.002 0.000 0.286 237 S C 0.181 174.673 174.600 -0.179 0.000 1.180 237 S CA -0.838 57.293 58.200 -0.114 0.000 1.075 237 S CB 2.720 65.819 63.200 -0.170 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.868 120.887 120.200 -0.302 0.000 2.316 238 E HA 0.618 4.967 4.350 -0.002 0.000 0.258 238 E C -1.500 174.758 176.600 -0.570 0.000 0.952 238 E CA -0.875 55.384 56.400 -0.235 0.000 0.818 238 E CB 1.164 30.809 29.700 -0.092 0.000 1.260 238 E HN 0.603 nan 8.360 nan 0.000 0.416 239 F N 1.122 121.076 119.950 0.005 0.000 2.507 239 F HA 0.341 4.866 4.527 -0.002 0.000 0.328 239 F C -0.812 175.001 175.800 0.022 0.000 1.136 239 F CA -0.919 57.097 58.000 0.027 0.000 0.930 239 F CB 1.259 40.309 39.000 0.083 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.695 125.980 121.223 0.104 0.000 2.307 240 L HA 0.773 5.112 4.340 -0.002 0.000 0.284 240 L C -1.079 175.851 176.870 0.101 0.000 1.023 240 L CA -0.800 54.054 54.840 0.023 0.000 0.810 240 L CB 1.582 43.611 42.059 -0.051 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.130 126.088 119.914 0.074 0.000 2.384 241 V HA 0.453 4.571 4.120 -0.002 0.000 0.287 241 V C -0.538 175.671 176.094 0.193 0.000 1.020 241 V CA -0.651 61.756 62.300 0.177 0.000 0.850 241 V CB 1.468 33.472 31.823 0.302 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.325 127.691 121.223 0.237 0.000 2.305 242 L HA 0.691 5.030 4.340 -0.002 0.000 0.284 242 L C -1.066 176.003 176.870 0.333 0.000 1.013 242 L CA -0.212 54.784 54.840 0.260 0.000 0.819 242 L CB 1.207 43.361 42.059 0.158 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.711 124.816 119.950 0.258 0.000 2.480 243 F HA 0.832 5.358 4.527 -0.002 0.000 0.329 243 F C -0.273 175.661 175.800 0.222 0.000 1.091 243 F CA 0.267 58.378 58.000 0.185 0.000 0.972 243 F CB 1.811 40.885 39.000 0.124 0.000 1.150 243 F HN 0.774 nan 8.300 nan 0.000 0.467 244 T N 1.976 115.964 114.554 -0.943 0.000 2.853 244 T HA 0.868 5.217 4.350 -0.002 0.000 0.311 244 T C -0.774 173.512 174.700 -0.689 0.000 1.307 244 T CA -0.317 61.474 62.100 -0.516 0.000 1.019 244 T CB 1.292 70.117 68.868 -0.071 0.000 1.264 244 T HN 1.405 nan 8.240 nan 0.000 0.497 245 G N 0.260 108.949 108.800 -0.185 0.000 2.368 245 G HA2 0.467 4.426 3.960 -0.002 0.000 0.293 245 G HA3 0.467 4.426 3.960 -0.002 0.000 0.293 245 G C -2.062 172.954 174.900 0.193 0.000 1.467 245 G CA -0.914 44.192 45.100 0.010 0.000 0.804 245 G HN 1.185 nan 8.290 nan 0.000 0.535 246 H N 0.313 119.458 119.070 0.126 0.000 2.640 246 H HA 0.511 5.066 4.556 -0.002 0.000 0.297 246 H C -0.314 175.120 175.328 0.178 0.000 1.073 246 H CA -0.515 55.625 56.048 0.153 0.000 1.305 246 H CB 0.536 30.361 29.762 0.105 0.000 1.404 246 H HN 0.452 nan 8.280 nan 0.000 0.459 247 H N 4.678 123.681 119.070 -0.113 0.000 2.668 247 H HA 0.037 4.592 4.556 -0.002 0.000 0.303 247 H C 0.700 175.976 175.328 -0.086 0.000 1.074 247 H CA 0.295 56.344 56.048 0.001 0.000 1.406 247 H CB 0.734 30.573 29.762 0.129 0.000 1.442 247 H HN 0.923 nan 8.280 nan 0.000 0.482 248 E N 3.439 123.718 120.200 0.132 0.000 2.085 248 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 248 E C 2.036 178.670 176.600 0.057 0.000 0.994 248 E CA 1.223 57.698 56.400 0.124 0.000 0.801 248 E CB 0.196 29.929 29.700 0.055 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.822 123.685 122.820 0.071 0.000 1.896 249 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 249 A C 1.824 179.097 177.584 -0.519 0.000 1.206 249 A CA 1.811 53.589 52.037 -0.432 0.000 0.647 249 A CB -0.890 17.460 19.000 -1.084 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.696 118.222 119.950 -0.053 0.000 2.749 250 F HA 0.478 5.004 4.527 -0.002 0.000 0.300 250 F C 1.499 177.273 175.800 -0.043 0.000 1.103 250 F CA 0.423 58.370 58.000 -0.087 0.000 1.342 250 F CB 0.072 38.977 39.000 -0.159 0.000 1.098 250 F HN 0.343 nan 8.300 nan 0.000 0.586 251 A N 1.192 124.057 122.820 0.075 0.000 2.745 251 A HA -0.256 4.063 4.320 -0.002 0.000 0.296 251 A C 0.228 177.829 177.584 0.028 0.000 1.500 251 A CA 1.321 53.434 52.037 0.127 0.000 0.766 251 A CB -2.068 17.041 19.000 0.180 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.597 119.032 119.800 -0.285 0.000 2.522 252 Q HA 0.371 4.710 4.340 -0.002 0.000 0.285 252 Q C -0.851 175.021 176.000 -0.212 0.000 0.982 252 Q CA -0.849 54.881 55.803 -0.121 0.000 0.805 252 Q CB 0.938 29.695 28.738 0.031 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.490 119.186 118.700 -0.006 0.000 2.525 253 N HA 0.364 5.103 4.740 -0.002 0.000 0.271 253 N C -0.668 174.892 175.510 0.083 0.000 1.194 253 N CA 0.261 53.357 53.050 0.076 0.000 0.964 253 N CB 1.298 39.877 38.487 0.153 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.693 119.314 119.914 0.154 0.000 3.040 254 V HA 0.625 4.744 4.120 -0.002 0.000 0.312 254 V C -0.534 175.710 176.094 0.250 0.000 1.115 254 V CA -0.895 61.491 62.300 0.143 0.000 0.998 254 V CB 2.139 34.133 31.823 0.285 0.000 1.042 254 V HN 0.834 nan 8.190 nan 0.000 0.433 255 H N 1.272 120.476 119.070 0.222 0.000 2.980 255 H HA 0.924 5.479 4.556 -0.002 0.000 0.367 255 H C -1.039 174.488 175.328 0.331 0.000 1.206 255 H CA -0.739 55.472 56.048 0.272 0.000 1.126 255 H CB 2.305 32.163 29.762 0.160 0.000 1.838 255 H HN 1.269 nan 8.280 nan 0.000 0.552 256 A N 2.631 125.827 122.820 0.627 0.000 2.465 256 A HA 0.526 4.845 4.320 -0.002 0.000 0.292 256 A C -0.743 177.163 177.584 0.536 0.000 1.041 256 A CA -1.011 51.357 52.037 0.553 0.000 0.718 256 A CB 1.607 20.968 19.000 0.600 0.000 1.266 256 A HN 0.854 nan 8.150 nan 0.000 0.403 257 R N 1.416 122.087 120.500 0.287 0.000 2.832 257 R HA 0.898 5.237 4.340 -0.002 0.000 0.271 257 R C -0.787 175.371 176.300 -0.237 0.000 0.996 257 R CA -0.758 55.395 56.100 0.088 0.000 0.977 257 R CB 1.489 31.824 30.300 0.058 0.000 1.168 257 R HN 0.775 nan 8.270 nan 0.000 0.482 258 H N -0.370 118.349 119.070 -0.584 0.000 3.037 258 H HA 0.699 5.253 4.556 -0.002 0.000 0.355 258 H C -1.881 173.116 175.328 -0.552 0.000 1.263 258 H CA -0.225 55.332 56.048 -0.818 0.000 1.129 258 H CB 2.444 31.191 29.762 -1.692 0.000 1.861 258 H HN 0.947 nan 8.280 nan 0.000 0.546 259 A N 2.448 124.668 122.820 -1.000 0.000 2.475 259 A HA 0.656 4.975 4.320 -0.002 0.000 0.301 259 A C -1.908 175.227 177.584 -0.749 0.000 1.059 259 A CA -0.498 51.167 52.037 -0.620 0.000 0.710 259 A CB 0.982 19.767 19.000 -0.360 0.000 1.288 259 A HN 0.561 nan 8.150 nan 0.000 0.408 260 Y N 0.446 120.709 120.300 -0.061 0.000 2.570 260 Y HA 0.599 5.148 4.550 -0.002 0.000 0.345 260 Y C 0.860 176.809 175.900 0.081 0.000 1.014 260 Y CA -0.487 57.627 58.100 0.023 0.000 1.063 260 Y CB 2.535 41.056 38.460 0.102 0.000 1.272 260 Y HN 0.803 nan 8.280 nan 0.000 0.477 261 S N -1.014 114.826 115.700 0.234 0.000 2.681 261 S HA 0.248 4.717 4.470 -0.002 0.000 0.299 261 S C 0.967 175.680 174.600 0.188 0.000 1.113 261 S CA -0.631 57.662 58.200 0.154 0.000 1.013 261 S CB 0.895 64.132 63.200 0.061 0.000 1.076 261 S HN 0.964 nan 8.310 nan 0.000 0.534 262 C N 0.266 119.662 119.300 0.159 0.000 2.385 262 C HA -0.157 4.302 4.460 -0.002 0.000 0.275 262 C C 2.005 177.080 174.990 0.141 0.000 1.199 262 C CA 1.201 60.336 59.018 0.195 0.000 1.782 262 C CB -1.637 26.180 27.740 0.129 0.000 2.068 262 C HN 0.955 nan 8.230 nan 0.000 0.471 263 D N 1.252 121.706 120.400 0.090 0.000 2.349 263 D HA -0.087 4.552 4.640 -0.002 0.000 0.224 263 D C 1.170 177.500 176.300 0.050 0.000 1.029 263 D CA 0.599 54.643 54.000 0.074 0.000 0.879 263 D CB -0.598 40.228 40.800 0.044 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.652 120.877 120.200 0.040 0.000 2.465 264 E HA 0.200 4.549 4.350 -0.002 0.000 0.195 264 E C 0.477 176.995 176.600 -0.138 0.000 1.028 264 E CA -0.215 56.184 56.400 -0.002 0.000 0.899 264 E CB 0.738 30.492 29.700 0.091 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.223 122.698 120.570 -0.158 0.000 2.301 265 I HA 0.193 4.362 4.170 -0.002 0.000 0.292 265 I C 0.165 176.108 176.117 -0.290 0.000 1.046 265 I CA -0.464 60.620 61.300 -0.360 0.000 1.282 265 I CB 0.850 38.545 38.000 -0.507 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.462 126.834 120.570 -0.330 0.000 2.269 266 I HA 0.112 4.281 4.170 -0.002 0.000 0.293 266 I C -0.537 175.441 176.117 -0.231 0.000 1.106 266 I CA -0.400 60.777 61.300 -0.205 0.000 1.248 266 I CB 0.131 37.985 38.000 -0.242 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.709 126.899 121.300 -0.184 0.000 2.264 267 W HA 0.329 4.988 4.660 -0.002 0.000 0.331 267 W C 1.526 177.922 176.519 -0.205 0.000 1.364 267 W CA 0.946 58.184 57.345 -0.178 0.000 1.253 267 W CB 0.092 29.472 29.460 -0.133 0.000 1.215 267 W HN 0.768 nan 8.180 nan 0.000 0.561 268 G N 1.630 110.404 108.800 -0.045 0.000 2.234 268 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 268 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 268 G C 0.702 175.372 174.900 -0.384 0.000 0.987 268 G CA -0.157 44.848 45.100 -0.158 0.000 0.625 268 G HN 1.024 nan 8.290 nan 0.000 0.532 269 G N -0.680 107.897 108.800 -0.371 0.000 2.664 269 G HA2 0.501 4.460 3.960 -0.002 0.000 0.242 269 G HA3 0.501 4.460 3.960 -0.002 0.000 0.242 269 G C -0.513 173.992 174.900 -0.659 0.000 1.225 269 G CA 0.163 45.009 45.100 -0.423 0.000 0.849 269 G HN 0.694 nan 8.290 nan 0.000 0.581 270 H N -0.999 117.956 119.070 -0.190 0.000 2.782 270 H HA 0.290 4.845 4.556 -0.002 0.000 0.347 270 H C -0.791 174.437 175.328 -0.166 0.000 1.038 270 H CA -0.617 55.350 56.048 -0.134 0.000 1.255 270 H CB 1.517 31.269 29.762 -0.017 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.068 122.046 119.950 0.048 0.000 2.578 271 F HA 0.030 4.556 4.527 -0.002 0.000 0.376 271 F C 0.809 176.624 175.800 0.025 0.000 1.085 271 F CA -0.045 57.943 58.000 -0.021 0.000 1.260 271 F CB 0.379 39.327 39.000 -0.088 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.524 122.554 119.914 0.193 0.000 3.503 272 V HA -0.085 4.034 4.120 -0.002 0.000 0.300 272 V C 0.120 176.290 176.094 0.128 0.000 1.099 272 V CA -0.029 62.350 62.300 0.132 0.000 1.117 272 V CB 1.006 32.886 31.823 0.095 0.000 1.122 272 V HN 0.638 nan 8.190 nan 0.000 0.476 273 D N -0.291 120.169 120.400 0.100 0.000 2.229 273 D HA 0.375 5.014 4.640 -0.002 0.000 0.249 273 D C 0.334 176.658 176.300 0.040 0.000 1.027 273 D CA -0.145 53.914 54.000 0.099 0.000 0.923 273 D CB 1.871 42.748 40.800 0.127 0.000 1.174 273 D HN 0.257 nan 8.370 nan 0.000 0.443 274 V N -0.133 119.756 119.914 -0.042 0.000 3.477 274 V HA 0.478 4.597 4.120 -0.002 0.000 0.297 274 V C -0.025 175.859 176.094 -0.349 0.000 1.433 274 V CA -0.322 61.837 62.300 -0.235 0.000 1.052 274 V CB -0.975 30.619 31.823 -0.382 0.000 0.895 274 V HN 0.261 nan 8.190 nan 0.000 0.438 275 F N 0.649 120.625 119.950 0.045 0.000 2.467 275 F HA 0.781 5.307 4.527 -0.002 0.000 0.336 275 F C 0.480 176.295 175.800 0.026 0.000 1.123 275 F CA -0.424 57.594 58.000 0.029 0.000 0.964 275 F CB 2.295 41.313 39.000 0.030 0.000 1.136 275 F HN -0.114 nan 8.300 nan 0.000 0.447 276 T N 0.847 115.522 114.554 0.201 0.000 2.901 276 T HA 0.512 4.861 4.350 -0.002 0.000 0.293 276 T C -0.793 173.962 174.700 0.092 0.000 1.084 276 T CA -0.818 61.348 62.100 0.111 0.000 1.008 276 T CB 1.967 70.877 68.868 0.069 0.000 1.170 276 T HN 0.385 nan 8.240 nan 0.000 0.509 277 T N 2.246 116.836 114.554 0.061 0.000 2.792 277 T HA 0.568 4.917 4.350 -0.002 0.000 0.280 277 T C 0.244 174.964 174.700 0.033 0.000 0.990 277 T CA -0.646 61.480 62.100 0.043 0.000 0.960 277 T CB 0.584 69.472 68.868 0.033 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.310 125.550 121.223 0.028 0.000 2.475 278 L HA 0.237 4.575 4.340 -0.002 0.000 0.250 278 L C -0.672 176.208 176.870 0.016 0.000 1.224 278 L CA -1.921 52.931 54.840 0.021 0.000 0.821 278 L CB 0.337 42.406 42.059 0.017 0.000 1.141 278 L HN 0.414 nan 8.230 nan 0.000 0.494 279 P HA -0.193 nan 4.420 nan 0.000 0.216 279 P C 0.834 178.139 177.300 0.009 0.000 1.150 279 P CA 1.208 64.314 63.100 0.010 0.000 0.837 279 P CB 0.104 31.809 31.700 0.009 0.000 0.786 280 D N -0.352 120.052 120.400 0.008 0.000 2.263 280 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 280 D C 1.481 177.784 176.300 0.006 0.000 0.971 280 D CA 1.568 55.571 54.000 0.006 0.000 0.867 280 D CB -0.760 40.043 40.800 0.005 0.000 0.929 280 D HN 0.243 nan 8.370 nan 0.000 0.492 281 G N 0.292 109.097 108.800 0.009 0.000 2.141 281 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.242 281 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.242 281 G C 0.069 174.974 174.900 0.008 0.000 0.982 281 G CA 0.185 45.290 45.100 0.008 0.000 0.662 281 G HN 0.589 nan 8.290 nan 0.000 0.527 282 R N -0.016 120.490 120.500 0.010 0.000 2.312 282 R HA 0.745 5.084 4.340 -0.002 0.000 0.311 282 R C 0.392 176.704 176.300 0.021 0.000 1.004 282 R CA -0.964 55.142 56.100 0.011 0.000 0.902 282 R CB 1.643 31.948 30.300 0.008 0.000 1.073 282 R HN 0.214 nan 8.270 nan 0.000 0.457 283 R N 1.018 121.532 120.500 0.023 0.000 2.774 283 R HA 0.438 4.776 4.340 -0.002 0.000 0.269 283 R C -0.670 175.668 176.300 0.063 0.000 1.068 283 R CA 0.363 56.490 56.100 0.046 0.000 1.180 283 R CB 0.961 31.279 30.300 0.030 0.000 1.077 283 R HN 0.851 nan 8.270 nan 0.000 0.513 284 A N 2.273 125.157 122.820 0.107 0.000 2.599 284 A HA 0.585 4.904 4.320 -0.002 0.000 0.290 284 A C -1.428 176.228 177.584 0.120 0.000 1.101 284 A CA -0.737 51.353 52.037 0.088 0.000 0.674 284 A CB 1.221 20.251 19.000 0.049 0.000 1.277 284 A HN 0.592 nan 8.150 nan 0.000 0.419 285 I N 0.890 121.479 120.570 0.033 0.000 2.545 285 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 285 I C -1.392 174.667 176.117 -0.095 0.000 1.040 285 I CA -0.423 60.829 61.300 -0.081 0.000 1.068 285 I CB 2.265 40.202 38.000 -0.104 0.000 1.251 285 I HN 0.627 nan 8.210 nan 0.000 0.424 286 D N 6.422 126.727 120.400 -0.159 0.000 2.505 286 D HA 0.344 4.983 4.640 -0.002 0.000 0.250 286 D C -0.022 176.216 176.300 -0.104 0.000 1.164 286 D CA -0.327 53.615 54.000 -0.097 0.000 0.870 286 D CB 1.546 42.316 40.800 -0.050 0.000 1.160 286 D HN 0.409 nan 8.370 nan 0.000 0.549 287 L N 2.812 123.980 121.223 -0.093 0.000 2.629 287 L HA 0.297 4.636 4.340 -0.002 0.000 0.230 287 L C 2.015 178.896 176.870 0.018 0.000 1.151 287 L CA 0.018 54.808 54.840 -0.084 0.000 0.924 287 L CB 0.391 42.344 42.059 -0.176 0.000 1.137 287 L HN 0.465 nan 8.230 nan 0.000 0.457 288 G N 0.223 109.040 108.800 0.029 0.000 2.426 288 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.214 288 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.214 288 G C 1.581 176.540 174.900 0.097 0.000 1.156 288 G CA -0.027 45.114 45.100 0.069 0.000 0.802 288 G HN 0.286 nan 8.290 nan 0.000 0.534 289 K N -0.191 120.251 120.400 0.070 0.000 2.365 289 K HA 0.059 4.378 4.320 -0.002 0.000 0.199 289 K C 1.925 178.581 176.600 0.094 0.000 1.045 289 K CA 0.160 56.492 56.287 0.074 0.000 0.962 289 K CB -0.206 32.319 32.500 0.042 0.000 0.759 289 K HN 0.262 nan 8.250 nan 0.000 0.469 290 F N 2.019 121.916 119.950 -0.087 0.000 2.115 290 F HA -0.283 4.243 4.527 -0.002 0.000 0.300 290 F C 1.899 177.592 175.800 -0.179 0.000 1.092 290 F CA 1.751 59.630 58.000 -0.201 0.000 1.245 290 F CB -0.038 38.757 39.000 -0.342 0.000 0.995 290 F HN 0.191 nan 8.300 nan 0.000 0.481 291 H N -0.456 118.658 119.070 0.074 0.000 2.551 291 H HA 0.223 4.777 4.556 -0.002 0.000 0.271 291 H C 0.029 175.395 175.328 0.065 0.000 0.984 291 H CA 0.041 56.112 56.048 0.037 0.000 1.164 291 H CB -0.217 29.610 29.762 0.110 0.000 1.437 291 H HN 0.352 nan 8.280 nan 0.000 0.550 292 E N 1.329 121.620 120.200 0.152 0.000 2.229 292 E HA 0.320 4.669 4.350 -0.002 0.000 0.283 292 E C -0.271 176.373 176.600 0.073 0.000 1.030 292 E CA -0.269 56.195 56.400 0.107 0.000 0.836 292 E CB 1.486 31.241 29.700 0.092 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.859 123.421 120.570 -0.013 0.000 2.410 293 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 293 I C 0.182 176.266 176.117 -0.054 0.000 1.009 293 I CA -0.874 60.347 61.300 -0.132 0.000 1.111 293 I CB 1.643 39.449 38.000 -0.322 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.810 128.630 122.820 0.001 0.000 2.483 294 A HA 0.380 4.699 4.320 -0.002 0.000 0.238 294 A C -0.224 177.384 177.584 0.040 0.000 1.070 294 A CA 0.303 52.376 52.037 0.060 0.000 0.770 294 A CB 0.696 19.768 19.000 0.119 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.157 119.684 119.800 0.068 0.000 2.353 295 Q HA 0.289 4.628 4.340 -0.002 0.000 0.275 295 Q C -1.433 174.601 176.000 0.057 0.000 1.029 295 Q CA -0.657 55.148 55.803 0.002 0.000 0.848 295 Q CB 1.477 30.142 28.738 -0.121 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.664 122.692 119.070 -0.069 0.000 2.552 296 H HA 0.297 4.852 4.556 -0.002 0.000 0.311 296 H C -1.214 174.042 175.328 -0.120 0.000 1.071 296 H CA -0.038 56.006 56.048 -0.007 0.000 1.307 296 H CB 0.583 30.357 29.762 0.019 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 3.267 122.251 119.070 -0.143 0.000 2.488 297 H HA 0.188 4.743 4.556 -0.002 0.000 0.322 297 H C 0.481 175.772 175.328 -0.062 0.000 1.078 297 H CA -0.101 55.925 56.048 -0.036 0.000 1.260 297 H CB 0.770 30.498 29.762 -0.057 0.000 1.425 297 H HN 0.925 nan 8.280 nan 0.000 0.471 298 H N 1.186 120.372 119.070 0.195 0.000 2.539 298 H HA 0.385 4.940 4.556 -0.002 0.000 0.293 298 H C 1.129 176.519 175.328 0.103 0.000 1.156 298 H CA 0.419 56.584 56.048 0.196 0.000 1.012 298 H CB -1.056 28.855 29.762 0.247 0.000 1.600 298 H HN 1.179 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.117 119.070 0.078 0.000 2.539 299 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 299 H CA 0.000 56.077 56.048 0.047 0.000 1.023 299 H CB 0.000 29.781 29.762 0.032 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496