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 2gdf_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYSGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSA ADENSLHFSF HKFSQNPKDL ILQGDAFTDS DATA SEQUENCE DGNLELTKVS SSGDPQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDREPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 D N 0.517 120.918 120.400 0.000 0.000 2.239 2 D HA -0.071 4.590 4.640 0.035 0.000 0.202 2 D C 0.514 176.840 176.300 0.043 0.000 0.993 2 D CA 2.254 56.267 54.000 0.022 0.000 0.874 2 D CB -0.122 40.694 40.800 0.027 0.000 0.922 2 D HN 0.597 nan 8.370 nan 0.000 0.464 3 T N 1.350 115.927 114.554 0.038 0.000 2.771 3 T HA 0.541 4.912 4.350 0.035 0.000 0.281 3 T C 0.257 174.990 174.700 0.055 0.000 0.982 3 T CA -0.594 61.541 62.100 0.059 0.000 0.978 3 T CB 2.164 71.067 68.868 0.058 0.000 0.930 3 T HN -0.134 nan 8.240 nan 0.000 0.447 4 I N 3.267 123.891 120.570 0.089 0.000 2.571 4 I HA 0.310 4.501 4.170 0.035 0.000 0.286 4 I C -0.785 175.414 176.117 0.137 0.000 1.134 4 I CA -0.743 60.601 61.300 0.072 0.000 1.052 4 I CB 1.917 39.874 38.000 -0.072 0.000 1.237 4 I HN 0.385 nan 8.210 nan 0.000 0.435 5 V N 4.765 124.736 119.914 0.094 0.000 2.581 5 V HA 0.927 5.068 4.120 0.035 0.000 0.303 5 V C 0.136 176.290 176.094 0.101 0.000 1.041 5 V CA -0.395 61.970 62.300 0.110 0.000 0.907 5 V CB 1.926 33.798 31.823 0.081 0.000 0.994 5 V HN 0.903 nan 8.190 nan 0.000 0.442 6 A N 3.696 126.604 122.820 0.146 0.000 2.566 6 A HA 0.798 5.140 4.320 0.035 0.000 0.297 6 A C -1.402 176.295 177.584 0.189 0.000 1.059 6 A CA -0.493 51.630 52.037 0.144 0.000 0.691 6 A CB 1.927 20.985 19.000 0.096 0.000 1.282 6 A HN 0.604 nan 8.150 nan 0.000 0.401 7 V N 2.451 122.511 119.914 0.243 0.000 2.370 7 V HA 0.470 4.612 4.120 0.035 0.000 0.279 7 V C -0.031 176.142 176.094 0.131 0.000 1.029 7 V CA -0.243 62.185 62.300 0.214 0.000 0.870 7 V CB 0.986 32.981 31.823 0.286 0.000 0.984 7 V HN 0.971 nan 8.190 nan 0.000 0.451 8 E N 5.112 125.344 120.200 0.054 0.000 2.183 8 E HA 0.688 5.059 4.350 0.035 0.000 0.271 8 E C -1.450 175.058 176.600 -0.153 0.000 0.919 8 E CA -0.969 55.418 56.400 -0.021 0.000 0.781 8 E CB 2.069 31.780 29.700 0.019 0.000 1.140 8 E HN 0.363 nan 8.360 nan 0.000 0.402 9 L N 3.134 124.198 121.223 -0.265 0.000 2.295 9 L HA 0.289 4.650 4.340 0.035 0.000 0.281 9 L C -0.968 175.753 176.870 -0.249 0.000 1.018 9 L CA -0.274 54.203 54.840 -0.606 0.000 0.841 9 L CB 1.210 42.721 42.059 -0.913 0.000 1.218 9 L HN 0.642 nan 8.230 nan 0.000 0.424 10 D N 0.711 121.065 120.400 -0.076 0.000 2.477 10 D HA 0.183 4.844 4.640 0.035 0.000 0.239 10 D C 1.118 177.591 176.300 0.287 0.000 1.102 10 D CA 0.005 54.005 54.000 -0.000 0.000 0.901 10 D CB 1.151 41.647 40.800 -0.507 0.000 1.026 10 D HN 0.501 nan 8.370 nan 0.000 0.515 11 S N 2.730 118.696 115.700 0.444 0.000 2.382 11 S HA -0.159 4.332 4.470 0.035 0.000 0.228 11 S C 0.911 175.642 174.600 0.217 0.000 1.027 11 S CA 0.536 58.881 58.200 0.241 0.000 0.991 11 S CB -0.284 63.033 63.200 0.195 0.000 0.823 11 S HN 0.522 nan 8.310 nan 0.000 0.469 12 Y N 4.251 124.627 120.300 0.126 0.000 2.369 12 Y HA 0.472 5.043 4.550 0.035 0.000 0.337 12 Y C -2.950 173.045 175.900 0.158 0.000 0.961 12 Y CA -3.077 55.093 58.100 0.117 0.000 1.186 12 Y CB 1.181 39.712 38.460 0.117 0.000 1.139 12 Y HN 0.055 nan 8.280 nan 0.000 0.494 13 P HA 0.096 nan 4.420 nan 0.000 0.269 13 P C -1.331 175.877 177.300 -0.153 0.000 1.263 13 P CA 0.266 63.315 63.100 -0.086 0.000 0.813 13 P CB 0.047 31.648 31.700 -0.164 0.000 0.868 14 N N 1.712 120.432 118.700 0.034 0.000 2.767 14 N HA 0.089 4.851 4.740 0.035 0.000 0.238 14 N C 0.977 176.484 175.510 -0.004 0.000 1.083 14 N CA -0.250 52.839 53.050 0.066 0.000 0.964 14 N CB 0.245 38.827 38.487 0.159 0.000 1.252 14 N HN 0.260 nan 8.380 nan 0.000 0.512 15 T N -0.809 113.716 114.554 -0.049 0.000 2.699 15 T HA -0.239 4.132 4.350 0.035 0.000 0.268 15 T C 1.422 176.089 174.700 -0.055 0.000 1.036 15 T CA 1.595 63.648 62.100 -0.077 0.000 1.147 15 T CB -0.197 68.624 68.868 -0.078 0.000 0.862 15 T HN 0.597 nan 8.240 nan 0.000 0.446 16 D N 2.020 122.405 120.400 -0.025 0.000 2.347 16 D HA -0.038 4.623 4.640 0.035 0.000 0.213 16 D C 1.438 177.724 176.300 -0.023 0.000 0.985 16 D CA 0.132 54.119 54.000 -0.022 0.000 0.879 16 D CB -0.753 40.043 40.800 -0.008 0.000 0.919 16 D HN 0.674 nan 8.370 nan 0.000 0.526 17 I N -4.390 116.168 120.570 -0.020 0.000 3.874 17 I HA 0.642 4.834 4.170 0.035 0.000 0.331 17 I C 1.308 177.397 176.117 -0.046 0.000 1.489 17 I CA -0.194 61.090 61.300 -0.027 0.000 1.187 17 I CB 0.283 38.278 38.000 -0.009 0.000 1.150 17 I HN 0.045 nan 8.210 nan 0.000 0.412 18 G N 0.716 109.479 108.800 -0.062 0.000 2.241 18 G HA2 -0.261 3.720 3.960 0.035 0.000 0.244 18 G HA3 -0.261 3.720 3.960 0.035 0.000 0.244 18 G C -0.123 174.698 174.900 -0.132 0.000 0.998 18 G CA 0.102 45.150 45.100 -0.087 0.000 0.621 18 G HN 0.492 nan 8.290 nan 0.000 0.519 19 D N 3.125 123.448 120.400 -0.128 0.000 2.525 19 D HA 0.361 5.022 4.640 0.035 0.000 0.235 19 D C -1.184 174.881 176.300 -0.391 0.000 1.137 19 D CA -0.252 53.590 54.000 -0.262 0.000 0.868 19 D CB 0.835 41.571 40.800 -0.107 0.000 1.180 19 D HN 0.327 nan 8.370 nan 0.000 0.465 20 P HA -0.012 nan 4.420 nan 0.000 0.273 20 P C -0.030 176.795 177.300 -0.792 0.000 1.250 20 P CA -0.308 62.343 63.100 -0.748 0.000 0.793 20 P CB 0.597 31.705 31.700 -0.987 0.000 1.011 21 N N 0.257 118.469 118.700 -0.813 0.000 2.652 21 N HA 0.026 4.787 4.740 0.035 0.000 0.259 21 N C -0.845 174.498 175.510 -0.278 0.000 1.240 21 N CA -0.318 52.476 53.050 -0.428 0.000 0.951 21 N CB -0.476 37.879 38.487 -0.219 0.000 1.281 21 N HN 0.328 nan 8.380 nan 0.000 0.507 22 Y N -4.130 116.167 120.300 -0.004 0.000 2.774 22 Y HA 0.449 5.020 4.550 0.035 0.000 0.346 22 Y C -3.189 172.836 175.900 0.208 0.000 1.222 22 Y CA -2.765 55.364 58.100 0.048 0.000 1.088 22 Y CB -0.255 38.230 38.460 0.042 0.000 1.354 22 Y HN -0.092 nan 8.280 nan 0.000 0.455 23 P HA 0.187 nan 4.420 nan 0.000 0.266 23 P C -0.817 176.905 177.300 0.703 0.000 1.195 23 P CA 0.858 64.195 63.100 0.394 0.000 0.768 23 P CB 0.217 31.885 31.700 -0.053 0.000 0.838 24 H N 1.183 120.632 119.070 0.632 0.000 3.017 24 H HA 0.536 5.114 4.556 0.036 0.000 0.346 24 H C -1.365 174.193 175.328 0.382 0.000 1.286 24 H CA -1.091 55.274 56.048 0.529 0.000 1.120 24 H CB 0.947 30.947 29.762 0.397 0.000 1.860 24 H HN 0.317 nan 8.280 nan 0.000 0.542 25 I N 0.799 121.507 120.570 0.230 0.000 2.460 25 I HA 0.673 4.864 4.170 0.035 0.000 0.298 25 I C -0.396 175.795 176.117 0.123 0.000 0.989 25 I CA -0.312 60.981 61.300 -0.011 0.000 1.173 25 I CB 1.450 39.372 38.000 -0.129 0.000 1.338 25 I HN 0.873 nan 8.210 nan 0.000 0.456 26 G N 6.880 115.728 108.800 0.081 0.000 2.690 26 G HA2 0.567 4.548 3.960 0.035 0.000 0.293 26 G HA3 0.567 4.548 3.960 0.035 0.000 0.293 26 G C -1.551 173.402 174.900 0.088 0.000 1.399 26 G CA -0.662 44.509 45.100 0.118 0.000 0.890 26 G HN 0.554 nan 8.290 nan 0.000 0.485 27 I N 1.387 121.998 120.570 0.068 0.000 2.321 27 I HA 0.250 4.441 4.170 0.035 0.000 0.291 27 I C -0.955 175.162 176.117 0.000 0.000 0.998 27 I CA -0.625 60.717 61.300 0.069 0.000 1.227 27 I CB 1.657 39.718 38.000 0.102 0.000 1.368 27 I HN 0.170 nan 8.210 nan 0.000 0.466 28 D N 7.940 128.380 120.400 0.067 0.000 2.349 28 D HA 0.460 5.122 4.640 0.035 0.000 0.232 28 D C -0.329 176.028 176.300 0.096 0.000 1.071 28 D CA -0.019 54.024 54.000 0.072 0.000 0.832 28 D CB 1.684 42.612 40.800 0.213 0.000 1.086 28 D HN 0.263 nan 8.370 nan 0.000 0.504 29 I N 2.539 123.115 120.570 0.010 0.000 2.428 29 I HA 0.136 4.327 4.170 0.035 0.000 0.279 29 I C 0.570 176.707 176.117 0.033 0.000 1.040 29 I CA -0.457 60.877 61.300 0.056 0.000 1.171 29 I CB 0.624 38.671 38.000 0.078 0.000 1.312 29 I HN 0.253 nan 8.210 nan 0.000 0.470 30 K N 1.606 122.076 120.400 0.116 0.000 3.349 30 K HA -0.209 4.132 4.320 0.035 0.000 0.310 30 K C 0.120 176.660 176.600 -0.101 0.000 1.267 30 K CA 1.079 57.435 56.287 0.115 0.000 0.920 30 K CB -1.097 31.440 32.500 0.061 0.000 1.240 30 K HN 0.659 nan 8.250 nan 0.000 0.453 31 S N -0.862 114.585 115.700 -0.422 0.000 2.565 31 S HA 0.480 4.971 4.470 0.035 0.000 0.269 31 S C -0.079 173.791 174.600 -1.218 0.000 1.153 31 S CA -0.766 56.876 58.200 -0.931 0.000 0.835 31 S CB 1.612 64.556 63.200 -0.426 0.000 1.122 31 S HN 0.143 nan 8.310 nan 0.000 0.462 32 I N 2.062 121.898 120.570 -1.223 0.000 3.111 32 I HA 0.334 4.526 4.170 0.035 0.000 0.272 32 I C 0.926 176.921 176.117 -0.204 0.000 1.268 32 I CA 0.614 61.597 61.300 -0.528 0.000 1.467 32 I CB -0.253 37.629 38.000 -0.196 0.000 1.087 32 I HN 0.580 nan 8.210 nan 0.000 0.467 33 R N 0.981 121.332 120.500 -0.247 0.000 2.593 33 R HA 0.276 4.637 4.340 0.035 0.000 0.282 33 R C 0.194 176.415 176.300 -0.131 0.000 1.300 33 R CA -0.198 55.815 56.100 -0.145 0.000 1.221 33 R CB 0.133 30.346 30.300 -0.145 0.000 1.157 33 R HN 0.200 nan 8.270 nan 0.000 0.555 34 S N 2.428 118.084 115.700 -0.073 0.000 2.702 34 S HA -0.085 4.406 4.470 0.035 0.000 0.314 34 S C 1.109 175.616 174.600 -0.154 0.000 1.244 34 S CA 0.045 58.201 58.200 -0.073 0.000 1.058 34 S CB 0.587 63.798 63.200 0.019 0.000 0.783 34 S HN 0.437 nan 8.310 nan 0.000 0.503 35 K N 1.491 121.719 120.400 -0.286 0.000 2.280 35 K HA 0.060 4.401 4.320 0.035 0.000 0.202 35 K C 0.722 177.090 176.600 -0.387 0.000 1.047 35 K CA 0.581 56.568 56.287 -0.499 0.000 0.942 35 K CB 0.147 31.960 32.500 -1.145 0.000 0.739 35 K HN 0.488 nan 8.250 nan 0.000 0.457 36 S N -0.821 114.751 115.700 -0.212 0.000 2.535 36 S HA 0.486 4.977 4.470 0.035 0.000 0.272 36 S C -1.328 173.295 174.600 0.038 0.000 1.149 36 S CA -0.691 57.488 58.200 -0.036 0.000 0.888 36 S CB 1.180 64.412 63.200 0.054 0.000 1.110 36 S HN 0.203 nan 8.310 nan 0.000 0.463 37 T N 0.517 115.122 114.554 0.085 0.000 2.864 37 T HA 0.929 5.300 4.350 0.035 0.000 0.299 37 T C -0.730 174.076 174.700 0.176 0.000 1.166 37 T CA -0.576 61.616 62.100 0.153 0.000 1.007 37 T CB 1.470 70.424 68.868 0.143 0.000 1.219 37 T HN 1.362 nan 8.240 nan 0.000 0.506 38 A N 1.269 124.228 122.820 0.231 0.000 2.515 38 A HA 0.799 5.141 4.320 0.035 0.000 0.298 38 A C -0.209 177.544 177.584 0.282 0.000 1.059 38 A CA -1.079 51.083 52.037 0.208 0.000 0.698 38 A CB 1.535 20.622 19.000 0.145 0.000 1.289 38 A HN 1.128 nan 8.150 nan 0.000 0.404 39 R N 0.829 121.419 120.500 0.151 0.000 2.523 39 R HA 0.059 4.420 4.340 0.035 0.000 0.281 39 R C -0.927 175.511 176.300 0.230 0.000 0.969 39 R CA 0.451 56.551 56.100 0.001 0.000 1.093 39 R CB 0.241 30.335 30.300 -0.344 0.000 0.917 39 R HN 0.715 nan 8.270 nan 0.000 0.408 40 W N 7.218 128.583 121.300 0.109 0.000 2.299 40 W HA 0.296 4.975 4.660 0.032 0.000 0.319 40 W C -1.058 175.531 176.519 0.117 0.000 1.008 40 W CA -1.581 55.839 57.345 0.126 0.000 1.384 40 W CB 0.520 30.068 29.460 0.148 0.000 1.220 40 W HN 0.548 nan 8.180 nan 0.000 0.402 41 N N 7.119 125.950 118.700 0.219 0.000 2.744 41 N HA -0.024 4.737 4.740 0.035 0.000 0.290 41 N C 0.348 175.816 175.510 -0.071 0.000 1.206 41 N CA 0.174 53.239 53.050 0.024 0.000 1.119 41 N CB 0.002 38.535 38.487 0.076 0.000 1.449 41 N HN 0.532 nan 8.380 nan 0.000 0.514 42 M N 1.076 120.360 119.600 -0.528 0.000 2.252 42 M HA -0.083 4.418 4.480 0.035 0.000 0.329 42 M C -0.215 175.847 176.300 -0.397 0.000 1.101 42 M CA 0.893 55.793 55.300 -0.666 0.000 1.117 42 M CB 0.407 32.422 32.600 -0.975 0.000 1.563 42 M HN 0.285 nan 8.290 nan 0.000 0.445 43 Q N 3.273 122.763 119.800 -0.517 0.000 2.589 43 Q HA 0.264 4.626 4.340 0.035 0.000 0.245 43 Q C -1.162 174.626 176.000 -0.353 0.000 0.931 43 Q CA -0.497 54.939 55.803 -0.612 0.000 0.730 43 Q CB 1.680 29.766 28.738 -1.087 0.000 1.315 43 Q HN 0.675 nan 8.270 nan 0.000 0.469 44 T N 0.089 114.538 114.554 -0.174 0.000 2.918 44 T HA 0.303 4.674 4.350 0.035 0.000 0.302 44 T C 1.298 175.971 174.700 -0.046 0.000 1.045 44 T CA 0.937 63.006 62.100 -0.051 0.000 1.114 44 T CB 0.910 69.756 68.868 -0.036 0.000 0.965 44 T HN 0.924 nan 8.240 nan 0.000 0.540 45 G N 1.938 110.746 108.800 0.013 0.000 2.212 45 G HA2 -0.252 3.729 3.960 0.035 0.000 0.266 45 G HA3 -0.252 3.729 3.960 0.035 0.000 0.266 45 G C 0.052 174.959 174.900 0.012 0.000 0.978 45 G CA 0.305 45.413 45.100 0.014 0.000 0.632 45 G HN 0.683 nan 8.290 nan 0.000 0.537 46 K N -0.141 120.262 120.400 0.005 0.000 2.166 46 K HA 0.657 4.998 4.320 0.035 0.000 0.245 46 K C 0.034 176.696 176.600 0.104 0.000 0.967 46 K CA -0.961 55.352 56.287 0.044 0.000 0.863 46 K CB 2.625 35.119 32.500 -0.011 0.000 1.107 46 K HN -0.004 nan 8.250 nan 0.000 0.436 47 V N 2.049 121.997 119.914 0.058 0.000 2.455 47 V HA 0.220 4.361 4.120 0.035 0.000 0.273 47 V C 0.595 176.565 176.094 -0.205 0.000 1.045 47 V CA -0.216 62.032 62.300 -0.087 0.000 0.976 47 V CB 0.798 32.594 31.823 -0.044 0.000 0.993 47 V HN 0.904 nan 8.190 nan 0.000 0.475 48 G N 3.316 111.632 108.800 -0.807 0.000 2.434 48 G HA2 0.628 4.609 3.960 0.035 0.000 0.330 48 G HA3 0.628 4.609 3.960 0.035 0.000 0.330 48 G C -0.571 173.864 174.900 -0.774 0.000 1.155 48 G CA -0.407 43.973 45.100 -1.200 0.000 0.917 48 G HN 0.576 nan 8.290 nan 0.000 0.493 49 T N 0.368 114.640 114.554 -0.470 0.000 2.840 49 T HA 0.463 4.834 4.350 0.035 0.000 0.287 49 T C -0.421 173.993 174.700 -0.476 0.000 0.991 49 T CA -0.258 61.615 62.100 -0.377 0.000 0.964 49 T CB 1.587 70.262 68.868 -0.321 0.000 0.954 49 T HN 0.350 nan 8.240 nan 0.000 0.438 50 V N 5.155 124.666 119.914 -0.672 0.000 2.398 50 V HA 0.429 4.570 4.120 0.035 0.000 0.286 50 V C -0.317 175.358 176.094 -0.699 0.000 1.026 50 V CA -0.909 60.943 62.300 -0.748 0.000 0.868 50 V CB 0.966 32.109 31.823 -1.133 0.000 0.982 50 V HN 0.826 nan 8.190 nan 0.000 0.443 51 H N 5.106 124.067 119.070 -0.181 0.000 2.469 51 H HA 0.673 5.249 4.556 0.034 0.000 0.342 51 H C -0.785 174.513 175.328 -0.050 0.000 1.115 51 H CA -0.600 55.389 56.048 -0.098 0.000 1.204 51 H CB 2.303 32.026 29.762 -0.066 0.000 1.492 51 H HN 0.485 nan 8.280 nan 0.000 0.499 52 I N 1.489 122.121 120.570 0.104 0.000 2.533 52 I HA 0.229 4.420 4.170 0.035 0.000 0.290 52 I C -0.165 176.034 176.117 0.136 0.000 1.056 52 I CA -0.258 61.122 61.300 0.133 0.000 1.057 52 I CB 2.050 40.149 38.000 0.165 0.000 1.240 52 I HN 0.327 nan 8.210 nan 0.000 0.423 53 S N 4.431 120.183 115.700 0.087 0.000 2.542 53 S HA 0.700 5.191 4.470 0.035 0.000 0.293 53 S C -1.642 172.867 174.600 -0.152 0.000 1.089 53 S CA -0.622 57.548 58.200 -0.050 0.000 0.961 53 S CB 2.026 65.192 63.200 -0.057 0.000 1.062 53 S HN 0.515 nan 8.310 nan 0.000 0.483 54 Y N 2.280 122.200 120.300 -0.634 0.000 2.519 54 Y HA 0.526 5.097 4.550 0.035 0.000 0.336 54 Y C -1.354 174.281 175.900 -0.442 0.000 1.089 54 Y CA -0.616 57.111 58.100 -0.621 0.000 1.025 54 Y CB 1.361 39.226 38.460 -0.991 0.000 1.318 54 Y HN 0.655 nan 8.280 nan 0.000 0.452 55 N N 2.604 120.670 118.700 -1.057 0.000 2.371 55 N HA 0.126 4.887 4.740 0.035 0.000 0.291 55 N C -0.159 174.707 175.510 -1.074 0.000 1.053 55 N CA 0.273 52.852 53.050 -0.784 0.000 0.870 55 N CB 2.237 40.479 38.487 -0.409 0.000 1.503 55 N HN 0.790 nan 8.380 nan 0.000 0.485 56 S N 1.900 117.210 115.700 -0.650 0.000 2.515 56 S HA -0.033 4.458 4.470 0.035 0.000 0.231 56 S C 1.512 176.007 174.600 -0.176 0.000 0.987 56 S CA 0.562 58.556 58.200 -0.343 0.000 0.936 56 S CB -0.041 63.206 63.200 0.078 0.000 0.766 56 S HN 0.320 nan 8.310 nan 0.000 0.528 57 V N 1.799 121.609 119.914 -0.172 0.000 2.331 57 V HA 0.113 4.254 4.120 0.035 0.000 0.242 57 V C 3.108 179.128 176.094 -0.124 0.000 1.034 57 V CA 1.347 63.588 62.300 -0.098 0.000 1.027 57 V CB -1.338 30.442 31.823 -0.072 0.000 0.667 57 V HN 0.605 nan 8.190 nan 0.000 0.457 58 A N -0.973 121.741 122.820 -0.175 0.000 1.933 58 A HA -0.209 4.132 4.320 0.035 0.000 0.218 58 A C 1.485 178.984 177.584 -0.141 0.000 1.175 58 A CA 1.612 53.558 52.037 -0.152 0.000 0.628 58 A CB -0.445 18.455 19.000 -0.166 0.000 0.814 58 A HN 0.583 nan 8.150 nan 0.000 0.444 59 K N -1.917 118.363 120.400 -0.201 0.000 3.071 59 K HA -0.178 4.163 4.320 0.035 0.000 0.265 59 K C 0.042 176.664 176.600 0.036 0.000 1.060 59 K CA 1.058 57.314 56.287 -0.051 0.000 0.767 59 K CB -1.200 31.285 32.500 -0.025 0.000 1.241 59 K HN 0.635 nan 8.250 nan 0.000 0.486 60 R N 1.307 121.805 120.500 -0.003 0.000 2.409 60 R HA 0.291 4.653 4.340 0.035 0.000 0.313 60 R C -0.986 175.431 176.300 0.195 0.000 0.953 60 R CA -0.727 55.414 56.100 0.070 0.000 0.849 60 R CB 0.930 31.230 30.300 -0.000 0.000 1.171 60 R HN 0.087 nan 8.270 nan 0.000 0.458 61 L N 3.870 125.252 121.223 0.266 0.000 2.278 61 L HA 0.378 4.739 4.340 0.035 0.000 0.287 61 L C -1.008 175.977 176.870 0.191 0.000 1.072 61 L CA 0.366 55.366 54.840 0.266 0.000 0.819 61 L CB 1.402 43.617 42.059 0.260 0.000 1.176 61 L HN 0.707 nan 8.230 nan 0.000 0.435 62 S N 3.535 119.324 115.700 0.147 0.000 2.566 62 S HA 0.925 5.417 4.470 0.035 0.000 0.298 62 S C -0.663 174.008 174.600 0.119 0.000 1.083 62 S CA -0.571 57.698 58.200 0.115 0.000 0.978 62 S CB 2.110 65.349 63.200 0.066 0.000 1.073 62 S HN 0.818 nan 8.310 nan 0.000 0.491 63 A N 1.298 124.175 122.820 0.096 0.000 2.574 63 A HA 0.822 5.163 4.320 0.035 0.000 0.297 63 A C -1.339 176.267 177.584 0.036 0.000 1.062 63 A CA -0.749 51.330 52.037 0.071 0.000 0.686 63 A CB 1.157 20.200 19.000 0.072 0.000 1.285 63 A HN 0.832 nan 8.150 nan 0.000 0.403 64 V N -0.226 119.694 119.914 0.009 0.000 2.925 64 V HA 0.849 4.990 4.120 0.035 0.000 0.311 64 V C -0.494 175.539 176.094 -0.102 0.000 1.104 64 V CA -0.890 61.407 62.300 -0.005 0.000 0.954 64 V CB 1.465 33.328 31.823 0.067 0.000 1.022 64 V HN 0.977 nan 8.190 nan 0.000 0.427 65 V N 1.302 121.158 119.914 -0.096 0.000 2.656 65 V HA 0.949 5.090 4.120 0.035 0.000 0.307 65 V C -0.041 176.010 176.094 -0.071 0.000 1.051 65 V CA -0.263 61.947 62.300 -0.150 0.000 0.893 65 V CB 1.497 33.221 31.823 -0.164 0.000 0.999 65 V HN 1.245 nan 8.190 nan 0.000 0.426 66 S N 2.605 118.213 115.700 -0.154 0.000 2.607 66 S HA 0.833 5.324 4.470 0.035 0.000 0.273 66 S C -1.727 172.719 174.600 -0.256 0.000 1.148 66 S CA -0.782 57.372 58.200 -0.077 0.000 0.833 66 S CB 1.862 65.065 63.200 0.006 0.000 1.130 66 S HN 0.508 nan 8.310 nan 0.000 0.470 67 Y N 1.012 121.336 120.300 0.041 0.000 2.364 67 Y HA 0.603 5.173 4.550 0.033 0.000 0.340 67 Y C 1.746 177.648 175.900 0.003 0.000 0.975 67 Y CA -0.259 57.842 58.100 0.000 0.000 1.089 67 Y CB 1.801 40.270 38.460 0.014 0.000 1.192 67 Y HN 0.934 nan 8.280 nan 0.000 0.454 68 S N 2.552 118.322 115.700 0.117 0.000 2.073 68 S HA -0.359 4.133 4.470 0.035 0.000 0.526 68 S C 1.483 176.126 174.600 0.070 0.000 0.931 68 S CA 2.454 60.700 58.200 0.077 0.000 3.292 68 S CB -1.117 62.125 63.200 0.071 0.000 2.301 68 S HN 1.124 nan 8.310 nan 0.000 0.562 69 G N 0.069 108.912 108.800 0.072 0.000 4.098 69 G HA2 0.558 4.540 3.960 0.035 0.000 0.300 69 G HA3 0.558 4.540 3.960 0.035 0.000 0.300 69 G C -0.379 174.557 174.900 0.061 0.000 1.187 69 G CA 0.196 45.329 45.100 0.054 0.000 0.964 69 G HN 0.439 nan 8.290 nan 0.000 0.559 70 S N -0.763 114.991 115.700 0.090 0.000 2.667 70 S HA 0.668 5.159 4.470 0.035 0.000 0.292 70 S C 0.329 174.995 174.600 0.109 0.000 1.126 70 S CA -0.507 57.755 58.200 0.103 0.000 0.881 70 S CB 1.670 64.961 63.200 0.151 0.000 1.132 70 S HN 0.273 nan 8.310 nan 0.000 0.492 71 S N 1.741 117.504 115.700 0.104 0.000 2.596 71 S HA 0.445 4.936 4.470 0.035 0.000 0.260 71 S C 0.217 174.898 174.600 0.134 0.000 1.336 71 S CA -0.573 57.686 58.200 0.099 0.000 0.993 71 S CB 0.566 63.815 63.200 0.081 0.000 0.923 71 S HN 0.798 nan 8.310 nan 0.000 0.567 72 S N -0.213 115.552 115.700 0.109 0.000 2.599 72 S HA 0.732 5.223 4.470 0.035 0.000 0.287 72 S C -0.702 173.962 174.600 0.107 0.000 1.105 72 S CA -0.691 57.574 58.200 0.107 0.000 0.899 72 S CB 1.978 65.222 63.200 0.074 0.000 1.100 72 S HN 0.709 nan 8.310 nan 0.000 0.482 73 T N 0.971 115.592 114.554 0.112 0.000 2.876 73 T HA 0.742 5.114 4.350 0.035 0.000 0.289 73 T C -0.767 173.975 174.700 0.070 0.000 1.014 73 T CA -0.200 61.965 62.100 0.107 0.000 0.986 73 T CB 1.421 70.389 68.868 0.167 0.000 1.021 73 T HN 1.245 nan 8.240 nan 0.000 0.458 74 T N 0.739 115.334 114.554 0.068 0.000 2.876 74 T HA 0.754 5.125 4.350 0.035 0.000 0.289 74 T C -1.065 173.679 174.700 0.072 0.000 1.014 74 T CA -0.762 61.373 62.100 0.059 0.000 0.986 74 T CB 1.543 70.443 68.868 0.054 0.000 1.021 74 T HN 0.659 nan 8.240 nan 0.000 0.458 75 V N 1.845 121.804 119.914 0.075 0.000 2.789 75 V HA 0.826 4.967 4.120 0.035 0.000 0.311 75 V C -0.940 175.221 176.094 0.113 0.000 1.073 75 V CA -0.288 62.070 62.300 0.097 0.000 0.921 75 V CB 2.428 34.313 31.823 0.104 0.000 1.009 75 V HN 1.225 nan 8.190 nan 0.000 0.426 76 S N 4.456 120.236 115.700 0.134 0.000 2.570 76 S HA 0.796 5.287 4.470 0.035 0.000 0.286 76 S C -1.964 172.785 174.600 0.248 0.000 1.099 76 S CA -0.429 57.864 58.200 0.156 0.000 0.913 76 S CB 1.877 65.141 63.200 0.107 0.000 1.085 76 S HN 0.802 nan 8.310 nan 0.000 0.480 77 Y N 1.368 121.713 120.300 0.076 0.000 2.358 77 Y HA 0.280 4.851 4.550 0.035 0.000 0.324 77 Y C -1.662 174.284 175.900 0.077 0.000 1.123 77 Y CA -1.002 57.140 58.100 0.071 0.000 1.067 77 Y CB 1.006 39.510 38.460 0.072 0.000 1.230 77 Y HN 0.551 nan 8.280 nan 0.000 0.429 78 D N 5.159 125.280 120.400 -0.465 0.000 2.363 78 D HA 0.328 4.989 4.640 0.035 0.000 0.263 78 D C -0.862 175.079 176.300 -0.597 0.000 1.258 78 D CA 0.804 54.562 54.000 -0.404 0.000 0.907 78 D CB 1.456 42.090 40.800 -0.277 0.000 1.107 78 D HN 0.327 nan 8.370 nan 0.000 0.495 79 V N 2.990 122.774 119.914 -0.217 0.000 2.789 79 V HA 0.105 4.246 4.120 0.035 0.000 0.300 79 V C -1.504 174.616 176.094 0.045 0.000 1.184 79 V CA -0.920 61.324 62.300 -0.093 0.000 0.930 79 V CB 2.354 34.212 31.823 0.057 0.000 1.041 79 V HN 0.335 nan 8.190 nan 0.000 0.430 80 D N 5.622 126.025 120.400 0.004 0.000 2.352 80 D HA 0.238 4.899 4.640 0.035 0.000 0.245 80 D C 0.994 177.268 176.300 -0.042 0.000 1.224 80 D CA 0.044 54.049 54.000 0.007 0.000 0.879 80 D CB 1.378 42.137 40.800 -0.068 0.000 1.057 80 D HN 0.616 nan 8.370 nan 0.000 0.491 81 L N 3.646 124.834 121.223 -0.059 0.000 2.376 81 L HA -0.065 4.296 4.340 0.035 0.000 0.219 81 L C 1.859 178.657 176.870 -0.119 0.000 1.133 81 L CA 0.309 55.059 54.840 -0.151 0.000 0.816 81 L CB -0.238 41.592 42.059 -0.382 0.000 0.933 81 L HN 0.350 nan 8.230 nan 0.000 0.449 82 N N 0.152 118.714 118.700 -0.230 0.000 2.494 82 N HA -0.129 4.632 4.740 0.035 0.000 0.182 82 N C 1.297 176.692 175.510 -0.192 0.000 1.076 82 N CA 0.644 53.505 53.050 -0.316 0.000 0.908 82 N CB 0.073 38.019 38.487 -0.901 0.000 0.967 82 N HN 0.139 nan 8.380 nan 0.000 0.449 83 N N -0.809 117.808 118.700 -0.139 0.000 2.398 83 N HA 0.047 4.808 4.740 0.035 0.000 0.188 83 N C 0.762 176.260 175.510 -0.020 0.000 1.122 83 N CA 0.244 53.255 53.050 -0.065 0.000 0.866 83 N CB 0.578 39.034 38.487 -0.051 0.000 0.970 83 N HN 0.130 nan 8.380 nan 0.000 0.462 84 V N -0.449 119.455 119.914 -0.017 0.000 2.911 84 V HA 0.257 4.398 4.120 0.035 0.000 0.237 84 V C 0.779 176.891 176.094 0.029 0.000 1.156 84 V CA 0.404 62.713 62.300 0.015 0.000 1.180 84 V CB 0.490 32.326 31.823 0.022 0.000 0.932 84 V HN 0.008 nan 8.190 nan 0.000 0.483 85 L N 1.153 122.391 121.223 0.026 0.000 2.334 85 L HA 0.485 4.846 4.340 0.035 0.000 0.272 85 L C -2.340 174.578 176.870 0.080 0.000 1.020 85 L CA -1.801 53.071 54.840 0.053 0.000 0.812 85 L CB 1.337 43.426 42.059 0.050 0.000 1.264 85 L HN 0.115 nan 8.230 nan 0.000 0.439 86 P HA 0.088 nan 4.420 nan 0.000 0.273 86 P C -0.065 177.349 177.300 0.190 0.000 1.250 86 P CA -0.299 62.892 63.100 0.151 0.000 0.793 86 P CB 0.579 32.376 31.700 0.161 0.000 1.011 87 E N -0.683 119.660 120.200 0.238 0.000 2.208 87 E HA -0.105 4.266 4.350 0.035 0.000 0.193 87 E C -0.246 176.426 176.600 0.120 0.000 0.988 87 E CA 1.049 57.584 56.400 0.226 0.000 0.828 87 E CB -0.023 29.836 29.700 0.265 0.000 0.763 87 E HN 0.465 nan 8.360 nan 0.000 0.478 88 W N 0.997 122.414 121.300 0.195 0.000 2.475 88 W HA 0.369 5.050 4.660 0.034 0.000 0.317 88 W C -0.325 176.247 176.519 0.090 0.000 1.046 88 W CA -0.794 56.635 57.345 0.140 0.000 1.215 88 W CB 1.319 30.812 29.460 0.054 0.000 1.335 88 W HN -0.274 nan 8.180 nan 0.000 0.471 89 V N 0.385 120.480 119.914 0.302 0.000 3.141 89 V HA 0.686 4.828 4.120 0.035 0.000 0.312 89 V C -0.558 175.600 176.094 0.107 0.000 1.157 89 V CA -1.844 60.546 62.300 0.149 0.000 1.041 89 V CB 2.123 33.983 31.823 0.062 0.000 1.071 89 V HN 0.543 nan 8.190 nan 0.000 0.441 90 R N 0.738 121.243 120.500 0.008 0.000 2.589 90 R HA 0.771 5.132 4.340 0.035 0.000 0.293 90 R C -0.777 175.401 176.300 -0.204 0.000 0.963 90 R CA -0.552 55.518 56.100 -0.050 0.000 0.905 90 R CB 2.152 32.418 30.300 -0.057 0.000 1.144 90 R HN 0.981 nan 8.270 nan 0.000 0.459 91 V N -0.722 119.052 119.914 -0.234 0.000 2.612 91 V HA 0.966 5.107 4.120 0.035 0.000 0.301 91 V C 0.102 176.046 176.094 -0.249 0.000 1.046 91 V CA -0.336 61.722 62.300 -0.403 0.000 0.946 91 V CB 1.563 33.112 31.823 -0.457 0.000 1.003 91 V HN 0.882 nan 8.190 nan 0.000 0.459 92 G N 2.846 111.201 108.800 -0.742 0.000 2.682 92 G HA2 0.647 4.629 3.960 0.035 0.000 0.290 92 G HA3 0.647 4.629 3.960 0.035 0.000 0.290 92 G C -1.724 172.669 174.900 -0.845 0.000 1.425 92 G CA -1.109 43.542 45.100 -0.749 0.000 0.807 92 G HN 0.888 nan 8.290 nan 0.000 0.482 93 L N 1.177 122.022 121.223 -0.629 0.000 2.329 93 L HA 0.711 5.072 4.340 0.035 0.000 0.279 93 L C 0.343 177.180 176.870 -0.055 0.000 1.014 93 L CA -0.866 53.683 54.840 -0.485 0.000 0.814 93 L CB 2.103 43.633 42.059 -0.881 0.000 1.257 93 L HN 0.688 nan 8.230 nan 0.000 0.424 94 S N 1.935 117.613 115.700 -0.036 0.000 2.542 94 S HA 0.959 5.450 4.470 0.035 0.000 0.293 94 S C -0.816 173.682 174.600 -0.170 0.000 1.089 94 S CA -0.543 57.584 58.200 -0.121 0.000 0.961 94 S CB 2.499 65.509 63.200 -0.317 0.000 1.062 94 S HN 0.828 nan 8.310 nan 0.000 0.483 95 A N 1.543 124.275 122.820 -0.147 0.000 2.594 95 A HA 0.927 5.269 4.320 0.035 0.000 0.295 95 A C -0.319 177.214 177.584 -0.084 0.000 1.071 95 A CA -0.582 51.390 52.037 -0.108 0.000 0.685 95 A CB 1.388 20.333 19.000 -0.091 0.000 1.285 95 A HN 1.666 nan 8.150 nan 0.000 0.405 96 T N -1.272 113.250 114.554 -0.054 0.000 2.896 96 T HA 0.853 5.224 4.350 0.035 0.000 0.297 96 T C -0.201 174.487 174.700 -0.020 0.000 1.108 96 T CA -0.072 62.003 62.100 -0.042 0.000 1.004 96 T CB 1.500 70.338 68.868 -0.050 0.000 1.159 96 T HN 1.611 nan 8.240 nan 0.000 0.499 97 T N -1.436 113.102 114.554 -0.026 0.000 2.924 97 T HA 0.844 5.215 4.350 0.035 0.000 0.291 97 T C 0.612 175.271 174.700 -0.068 0.000 1.045 97 T CA -0.281 61.800 62.100 -0.032 0.000 1.015 97 T CB 1.698 70.558 68.868 -0.014 0.000 1.103 97 T HN 1.010 nan 8.240 nan 0.000 0.496 98 G N -0.112 108.622 108.800 -0.110 0.000 3.306 98 G HA2 0.443 4.424 3.960 0.035 0.000 0.202 98 G HA3 0.443 4.424 3.960 0.035 0.000 0.202 98 G C 0.537 175.316 174.900 -0.202 0.000 1.673 98 G CA -0.257 44.749 45.100 -0.157 0.000 0.776 98 G HN 0.702 nan 8.290 nan 0.000 0.740 99 L N -0.904 120.115 121.223 -0.339 0.000 2.102 99 L HA 0.391 4.753 4.340 0.035 0.000 0.202 99 L C 0.455 176.989 176.870 -0.560 0.000 1.076 99 L CA 0.472 55.025 54.840 -0.479 0.000 0.761 99 L CB -0.305 41.353 42.059 -0.668 0.000 0.921 99 L HN 0.290 nan 8.230 nan 0.000 0.444 100 Y N 1.236 121.441 120.300 -0.158 0.000 2.301 100 Y HA 0.379 4.950 4.550 0.035 0.000 0.328 100 Y C 0.584 176.420 175.900 -0.107 0.000 1.242 100 Y CA -0.820 57.206 58.100 -0.124 0.000 1.323 100 Y CB 0.368 38.735 38.460 -0.156 0.000 1.266 100 Y HN 0.120 nan 8.280 nan 0.000 0.527 101 K N 0.523 120.997 120.400 0.124 0.000 2.054 101 K HA 0.827 5.168 4.320 0.035 0.000 0.248 101 K C -1.379 175.272 176.600 0.085 0.000 1.019 101 K CA -1.086 55.240 56.287 0.065 0.000 0.855 101 K CB 2.909 35.434 32.500 0.042 0.000 1.473 101 K HN 0.763 nan 8.250 nan 0.000 0.483 102 E N -0.427 119.818 120.200 0.076 0.000 2.356 102 E HA 0.026 4.397 4.350 0.035 0.000 0.279 102 E C -1.542 175.110 176.600 0.085 0.000 1.204 102 E CA -0.885 55.569 56.400 0.091 0.000 0.943 102 E CB 0.139 29.907 29.700 0.114 0.000 1.184 102 E HN 0.693 nan 8.360 nan 0.000 0.420 103 T N 0.148 114.759 114.554 0.095 0.000 2.907 103 T HA 0.419 4.790 4.350 0.035 0.000 0.298 103 T C -0.123 174.640 174.700 0.106 0.000 1.017 103 T CA -0.543 61.609 62.100 0.088 0.000 1.118 103 T CB 0.214 69.135 68.868 0.087 0.000 0.948 103 T HN 0.478 nan 8.240 nan 0.000 0.531 104 N N 1.333 120.074 118.700 0.068 0.000 2.904 104 N HA 0.325 5.086 4.740 0.035 0.000 0.257 104 N C -0.734 174.789 175.510 0.022 0.000 1.363 104 N CA -0.509 52.579 53.050 0.064 0.000 0.856 104 N CB 1.303 39.798 38.487 0.014 0.000 1.166 104 N HN 0.787 nan 8.380 nan 0.000 0.499 105 T N 0.752 115.356 114.554 0.083 0.000 2.794 105 T HA 0.592 4.963 4.350 0.035 0.000 0.280 105 T C -0.469 174.298 174.700 0.112 0.000 0.987 105 T CA -0.461 61.661 62.100 0.037 0.000 0.993 105 T CB 0.502 69.388 68.868 0.031 0.000 0.939 105 T HN 0.148 nan 8.240 nan 0.000 0.449 106 I N 5.744 126.339 120.570 0.041 0.000 2.433 106 I HA 0.303 4.494 4.170 0.035 0.000 0.292 106 I C 0.138 176.435 176.117 0.300 0.000 1.001 106 I CA -0.768 60.625 61.300 0.155 0.000 1.119 106 I CB 1.974 39.978 38.000 0.007 0.000 1.289 106 I HN 0.529 nan 8.210 nan 0.000 0.438 107 L N 3.818 125.263 121.223 0.371 0.000 2.357 107 L HA 0.280 4.642 4.340 0.035 0.000 0.211 107 L C 0.705 177.801 176.870 0.376 0.000 1.075 107 L CA 0.624 55.672 54.840 0.348 0.000 0.830 107 L CB -0.614 41.575 42.059 0.217 0.000 0.996 107 L HN 0.735 nan 8.230 nan 0.000 0.467 108 S N -2.923 113.016 115.700 0.399 0.000 2.565 108 S HA 0.553 5.044 4.470 0.035 0.000 0.269 108 S C -2.041 172.879 174.600 0.534 0.000 1.153 108 S CA -0.740 57.605 58.200 0.243 0.000 0.835 108 S CB 2.045 65.170 63.200 -0.125 0.000 1.122 108 S HN 0.083 nan 8.310 nan 0.000 0.462 109 W N 2.346 123.814 121.300 0.281 0.000 3.439 109 W HA 0.698 5.375 4.660 0.028 0.000 0.323 109 W C -1.297 175.330 176.519 0.181 0.000 1.174 109 W CA -0.281 57.303 57.345 0.398 0.000 1.224 109 W CB 1.689 31.569 29.460 0.700 0.000 1.348 109 W HN 1.297 nan 8.180 nan 0.000 0.498 110 S N 4.615 120.361 115.700 0.078 0.000 2.570 110 S HA 0.887 5.379 4.470 0.035 0.000 0.286 110 S C -1.646 172.591 174.600 -0.604 0.000 1.099 110 S CA -0.630 57.306 58.200 -0.439 0.000 0.913 110 S CB 2.621 65.681 63.200 -0.233 0.000 1.085 110 S HN 0.679 nan 8.310 nan 0.000 0.480 111 F N 0.894 120.038 119.950 -1.343 0.000 2.588 111 F HA 0.658 5.205 4.527 0.033 0.000 0.314 111 F C -1.320 174.049 175.800 -0.718 0.000 1.134 111 F CA -0.007 57.368 58.000 -1.042 0.000 0.961 111 F CB 1.995 40.173 39.000 -1.369 0.000 1.239 111 F HN 0.771 nan 8.300 nan 0.000 0.448 112 T N 3.546 117.438 114.554 -1.104 0.000 2.886 112 T HA 0.618 4.989 4.350 0.035 0.000 0.292 112 T C -1.299 172.878 174.700 -0.872 0.000 1.012 112 T CA -0.868 60.810 62.100 -0.703 0.000 0.982 112 T CB 1.667 70.384 68.868 -0.252 0.000 1.018 112 T HN 0.576 nan 8.240 nan 0.000 0.451 113 S N 1.862 117.269 115.700 -0.488 0.000 2.575 113 S HA 0.665 5.156 4.470 0.035 0.000 0.278 113 S C -1.505 173.073 174.600 -0.036 0.000 1.139 113 S CA -0.810 57.287 58.200 -0.172 0.000 0.954 113 S CB 0.801 64.038 63.200 0.061 0.000 1.054 113 S HN 0.614 nan 8.310 nan 0.000 0.483 114 K N 2.158 122.560 120.400 0.003 0.000 2.422 114 K HA 0.661 5.002 4.320 0.035 0.000 0.251 114 K C -1.834 174.761 176.600 -0.008 0.000 0.933 114 K CA -0.808 55.471 56.287 -0.014 0.000 0.798 114 K CB 2.059 34.532 32.500 -0.044 0.000 1.238 114 K HN 0.357 nan 8.250 nan 0.000 0.428 115 L N 2.799 123.988 121.223 -0.056 0.000 2.406 115 L HA 0.456 4.817 4.340 0.035 0.000 0.270 115 L C -1.557 175.230 176.870 -0.138 0.000 0.982 115 L CA -0.416 54.352 54.840 -0.121 0.000 0.843 115 L CB 1.218 43.138 42.059 -0.231 0.000 1.225 115 L HN 0.456 nan 8.230 nan 0.000 0.412 116 K N 1.812 122.129 120.400 -0.138 0.000 2.203 116 K HA 0.842 5.183 4.320 0.035 0.000 0.251 116 K C 0.096 176.595 176.600 -0.169 0.000 0.944 116 K CA -0.361 55.850 56.287 -0.127 0.000 0.829 116 K CB 1.914 34.361 32.500 -0.089 0.000 1.125 116 K HN 0.744 nan 8.250 nan 0.000 0.430 117 T N -2.255 112.214 114.554 -0.140 0.000 2.644 117 T HA 0.293 4.664 4.350 0.035 0.000 0.253 117 T C 0.954 175.597 174.700 -0.094 0.000 0.910 117 T CA -0.499 61.515 62.100 -0.145 0.000 1.066 117 T CB 0.333 69.117 68.868 -0.140 0.000 1.484 117 T HN 0.482 nan 8.240 nan 0.000 0.560 118 N N 1.200 119.852 118.700 -0.079 0.000 2.000 118 N HA -0.063 4.698 4.740 0.035 0.000 0.197 118 N C 0.703 176.187 175.510 -0.044 0.000 1.076 118 N CA 1.540 54.558 53.050 -0.053 0.000 0.869 118 N CB -0.280 38.181 38.487 -0.043 0.000 1.068 118 N HN 0.765 nan 8.380 nan 0.000 0.426 119 S N 0.060 115.737 115.700 -0.039 0.000 2.531 119 S HA 0.359 4.850 4.470 0.035 0.000 0.279 119 S C 0.853 175.432 174.600 -0.035 0.000 1.305 119 S CA -0.416 57.765 58.200 -0.031 0.000 1.058 119 S CB 1.630 64.816 63.200 -0.023 0.000 0.899 119 S HN 0.395 nan 8.310 nan 0.000 0.493 120 A N 3.311 126.112 122.820 -0.031 0.000 2.131 120 A HA 0.140 4.481 4.320 0.035 0.000 0.220 120 A C 2.126 179.697 177.584 -0.023 0.000 1.158 120 A CA 1.357 53.376 52.037 -0.030 0.000 0.665 120 A CB -1.174 17.810 19.000 -0.026 0.000 0.795 120 A HN 1.443 nan 8.150 nan 0.000 0.460 121 A N -1.174 121.635 122.820 -0.018 0.000 2.235 121 A HA 0.187 4.529 4.320 0.035 0.000 0.208 121 A C 0.534 178.112 177.584 -0.009 0.000 1.172 121 A CA 0.928 52.959 52.037 -0.010 0.000 0.786 121 A CB -0.146 18.849 19.000 -0.007 0.000 0.804 121 A HN 0.343 nan 8.150 nan 0.000 0.479 122 D N 0.139 120.526 120.400 -0.021 0.000 2.386 122 D HA 0.439 5.100 4.640 0.035 0.000 0.247 122 D C -0.845 175.427 176.300 -0.047 0.000 1.336 122 D CA -0.119 53.866 54.000 -0.025 0.000 0.976 122 D CB 0.295 41.076 40.800 -0.032 0.000 1.257 122 D HN 0.545 nan 8.370 nan 0.000 0.570 123 E N 1.657 121.836 120.200 -0.035 0.000 2.411 123 E HA 0.342 4.713 4.350 0.035 0.000 0.279 123 E C -1.149 175.441 176.600 -0.018 0.000 1.132 123 E CA -1.200 55.167 56.400 -0.054 0.000 0.876 123 E CB 0.959 30.626 29.700 -0.056 0.000 1.335 123 E HN 0.290 nan 8.360 nan 0.000 0.436 124 N N 0.158 118.840 118.700 -0.030 0.000 2.525 124 N HA 0.575 5.336 4.740 0.035 0.000 0.270 124 N C -1.569 173.948 175.510 0.012 0.000 1.321 124 N CA -0.710 52.352 53.050 0.020 0.000 0.797 124 N CB 2.490 41.019 38.487 0.070 0.000 1.529 124 N HN 0.381 nan 8.380 nan 0.000 0.491 125 S N 0.434 116.160 115.700 0.042 0.000 2.536 125 S HA 0.605 5.096 4.470 0.035 0.000 0.271 125 S C -1.752 172.893 174.600 0.074 0.000 1.134 125 S CA -0.776 57.444 58.200 0.032 0.000 0.897 125 S CB 0.931 64.134 63.200 0.005 0.000 1.094 125 S HN 0.509 nan 8.310 nan 0.000 0.473 126 L N 3.973 125.239 121.223 0.072 0.000 2.464 126 L HA 0.591 4.952 4.340 0.035 0.000 0.266 126 L C -1.656 175.245 176.870 0.051 0.000 0.965 126 L CA -0.465 54.446 54.840 0.118 0.000 0.833 126 L CB 2.058 44.251 42.059 0.222 0.000 1.296 126 L HN 1.031 nan 8.230 nan 0.000 0.405 127 H N 4.268 123.292 119.070 -0.077 0.000 2.856 127 H HA 0.632 5.208 4.556 0.034 0.000 0.355 127 H C -1.542 173.660 175.328 -0.209 0.000 1.079 127 H CA -0.434 55.480 56.048 -0.224 0.000 1.240 127 H CB 1.715 31.353 29.762 -0.206 0.000 1.701 127 H HN 0.392 nan 8.280 nan 0.000 0.527 128 F N 1.677 120.991 119.950 -1.060 0.000 2.599 128 F HA 0.777 5.323 4.527 0.031 0.000 0.311 128 F C -1.304 173.733 175.800 -1.271 0.000 1.076 128 F CA -1.006 56.315 58.000 -1.132 0.000 0.937 128 F CB 1.913 40.131 39.000 -1.303 0.000 1.282 128 F HN 0.490 nan 8.300 nan 0.000 0.460 129 S N 1.937 117.138 115.700 -0.831 0.000 2.603 129 S HA 0.750 5.242 4.470 0.035 0.000 0.274 129 S C -2.132 172.131 174.600 -0.563 0.000 1.168 129 S CA -0.414 57.433 58.200 -0.589 0.000 0.963 129 S CB 0.472 63.539 63.200 -0.221 0.000 1.078 129 S HN 0.539 nan 8.310 nan 0.000 0.477 130 F N 3.462 123.362 119.950 -0.084 0.000 2.507 130 F HA 0.445 4.989 4.527 0.028 0.000 0.328 130 F C -0.135 175.417 175.800 -0.412 0.000 1.136 130 F CA -0.668 57.182 58.000 -0.250 0.000 0.930 130 F CB 1.562 40.280 39.000 -0.471 0.000 1.166 130 F HN 0.542 nan 8.300 nan 0.000 0.436 131 H N 2.884 121.925 119.070 -0.049 0.000 2.595 131 H HA 0.534 5.109 4.556 0.032 0.000 0.313 131 H C -0.454 174.797 175.328 -0.128 0.000 1.023 131 H CA -1.012 55.006 56.048 -0.051 0.000 1.218 131 H CB 1.021 30.789 29.762 0.011 0.000 1.403 131 H HN 0.485 nan 8.280 nan 0.000 0.477 132 K N 0.916 121.262 120.400 -0.089 0.000 0.820 132 K HA -0.223 4.118 4.320 0.035 0.000 0.789 132 K C -1.263 175.122 176.600 -0.359 0.000 2.208 132 K CA 0.721 56.978 56.287 -0.050 0.000 1.494 132 K CB -0.289 32.270 32.500 0.098 0.000 2.681 132 K HN 0.345 nan 8.250 nan 0.000 0.276 133 F N -0.159 119.829 119.950 0.064 0.000 2.578 133 F HA 0.303 4.853 4.527 0.038 0.000 0.311 133 F C 0.677 176.476 175.800 -0.001 0.000 1.094 133 F CA -0.716 57.282 58.000 -0.004 0.000 0.923 133 F CB 1.994 40.947 39.000 -0.078 0.000 1.230 133 F HN 0.469 nan 8.300 nan 0.000 0.450 134 S N 0.970 116.757 115.700 0.145 0.000 2.560 134 S HA -0.047 4.445 4.470 0.035 0.000 0.276 134 S C 1.083 175.737 174.600 0.089 0.000 1.350 134 S CA -0.111 58.144 58.200 0.092 0.000 1.024 134 S CB 0.687 63.921 63.200 0.057 0.000 0.864 134 S HN 0.754 nan 8.310 nan 0.000 0.536 135 Q N 1.658 121.499 119.800 0.069 0.000 2.297 135 Q HA -0.030 4.331 4.340 0.035 0.000 0.204 135 Q C 0.460 176.489 176.000 0.049 0.000 0.962 135 Q CA 0.824 56.666 55.803 0.065 0.000 0.879 135 Q CB -0.120 28.656 28.738 0.062 0.000 0.947 135 Q HN 0.757 nan 8.270 nan 0.000 0.462 136 N N 1.019 119.738 118.700 0.031 0.000 2.841 136 N HA 0.169 4.930 4.740 0.035 0.000 0.257 136 N C -2.692 172.813 175.510 -0.007 0.000 1.396 136 N CA -1.602 51.455 53.050 0.012 0.000 0.823 136 N CB 1.174 39.663 38.487 0.003 0.000 1.162 136 N HN -0.147 nan 8.380 nan 0.000 0.503 137 P HA 0.121 nan 4.420 nan 0.000 0.271 137 P C -0.046 177.203 177.300 -0.084 0.000 1.380 137 P CA -0.122 62.957 63.100 -0.035 0.000 0.992 137 P CB 0.786 32.466 31.700 -0.033 0.000 1.230 138 K N 1.715 122.040 120.400 -0.125 0.000 2.504 138 K HA -0.079 4.263 4.320 0.035 0.000 0.195 138 K C 0.464 176.755 176.600 -0.514 0.000 1.036 138 K CA 0.970 57.105 56.287 -0.253 0.000 0.984 138 K CB 0.059 32.426 32.500 -0.222 0.000 0.788 138 K HN 0.505 nan 8.250 nan 0.000 0.488 139 D N -0.135 120.062 120.400 -0.339 0.000 2.402 139 D HA 0.053 4.714 4.640 0.035 0.000 0.216 139 D C 0.163 176.353 176.300 -0.183 0.000 1.128 139 D CA -0.068 53.685 54.000 -0.412 0.000 0.833 139 D CB 0.060 40.740 40.800 -0.200 0.000 0.971 139 D HN 0.003 nan 8.370 nan 0.000 0.503 140 L N 0.443 121.646 121.223 -0.034 0.000 2.362 140 L HA 0.492 4.853 4.340 0.035 0.000 0.271 140 L C -0.345 176.623 176.870 0.164 0.000 1.002 140 L CA -1.146 53.737 54.840 0.072 0.000 0.818 140 L CB 2.574 44.634 42.059 0.002 0.000 1.298 140 L HN -0.217 nan 8.230 nan 0.000 0.420 141 I N 4.057 124.694 120.570 0.112 0.000 2.291 141 I HA 0.242 4.433 4.170 0.035 0.000 0.290 141 I C -0.259 175.871 176.117 0.022 0.000 1.050 141 I CA -0.151 61.178 61.300 0.049 0.000 1.245 141 I CB 0.778 38.738 38.000 -0.066 0.000 1.405 141 I HN 0.288 nan 8.210 nan 0.000 0.478 142 L N 7.371 128.605 121.223 0.019 0.000 2.265 142 L HA 0.403 4.764 4.340 0.035 0.000 0.288 142 L C -0.147 176.720 176.870 -0.004 0.000 1.058 142 L CA -0.333 54.506 54.840 -0.002 0.000 0.809 142 L CB 0.582 42.642 42.059 -0.000 0.000 1.179 142 L HN 0.579 nan 8.230 nan 0.000 0.429 143 Q N 2.190 121.983 119.800 -0.013 0.000 2.340 143 Q HA 0.561 4.922 4.340 0.035 0.000 0.268 143 Q C 0.501 176.487 176.000 -0.024 0.000 1.031 143 Q CA -0.078 55.714 55.803 -0.019 0.000 0.804 143 Q CB 2.571 31.297 28.738 -0.020 0.000 1.286 143 Q HN 0.850 nan 8.270 nan 0.000 0.448 144 G N 2.842 111.627 108.800 -0.025 0.000 2.536 144 G HA2 -0.308 3.673 3.960 0.035 0.000 0.280 144 G HA3 -0.308 3.673 3.960 0.035 0.000 0.280 144 G C 0.034 174.931 174.900 -0.005 0.000 1.152 144 G CA 0.273 45.358 45.100 -0.025 0.000 0.970 144 G HN 0.704 nan 8.290 nan 0.000 0.549 145 D N 2.120 122.525 120.400 0.007 0.000 2.340 145 D HA 0.425 5.086 4.640 0.035 0.000 0.220 145 D C 1.538 177.924 176.300 0.143 0.000 1.039 145 D CA 0.913 54.944 54.000 0.051 0.000 0.866 145 D CB -0.228 40.601 40.800 0.047 0.000 0.913 145 D HN 0.922 nan 8.370 nan 0.000 0.523 146 A N 1.232 124.094 122.820 0.071 0.000 2.580 146 A HA 0.281 4.622 4.320 0.035 0.000 0.244 146 A C -0.077 177.602 177.584 0.158 0.000 1.045 146 A CA 0.376 52.439 52.037 0.043 0.000 0.761 146 A CB -0.768 18.203 19.000 -0.048 0.000 0.962 146 A HN 0.220 nan 8.150 nan 0.000 0.512 147 F N 0.192 120.089 119.950 -0.088 0.000 2.654 147 F HA 0.707 5.257 4.527 0.039 0.000 0.308 147 F C -0.151 175.599 175.800 -0.083 0.000 1.108 147 F CA -0.583 57.373 58.000 -0.072 0.000 0.957 147 F CB 1.061 40.035 39.000 -0.044 0.000 1.309 147 F HN 0.515 nan 8.300 nan 0.000 0.446 148 T N 0.353 114.848 114.554 -0.098 0.000 2.767 148 T HA 0.538 4.909 4.350 0.035 0.000 0.288 148 T C -0.533 174.166 174.700 -0.002 0.000 0.963 148 T CA -0.532 61.480 62.100 -0.146 0.000 1.019 148 T CB 1.071 69.921 68.868 -0.030 0.000 0.923 148 T HN 0.820 nan 8.240 nan 0.000 0.468 149 D N 2.001 122.354 120.400 -0.079 0.000 2.511 149 D HA 0.234 4.895 4.640 0.035 0.000 0.276 149 D C 1.512 177.873 176.300 0.101 0.000 1.220 149 D CA -0.419 53.635 54.000 0.090 0.000 1.077 149 D CB 0.222 41.044 40.800 0.035 0.000 1.126 149 D HN 0.470 nan 8.370 nan 0.000 0.583 150 S N -1.466 114.300 115.700 0.112 0.000 2.453 150 S HA -0.102 4.389 4.470 0.035 0.000 0.231 150 S C 0.794 175.439 174.600 0.075 0.000 1.005 150 S CA 0.506 58.759 58.200 0.088 0.000 0.949 150 S CB -0.305 62.943 63.200 0.081 0.000 0.774 150 S HN 0.407 nan 8.310 nan 0.000 0.510 151 D N 1.444 121.889 120.400 0.074 0.000 2.349 151 D HA 0.252 4.913 4.640 0.035 0.000 0.224 151 D C 1.522 177.875 176.300 0.088 0.000 1.029 151 D CA 0.794 54.837 54.000 0.073 0.000 0.879 151 D CB -0.239 40.602 40.800 0.068 0.000 0.906 151 D HN 0.572 nan 8.370 nan 0.000 0.528 152 G N 0.845 109.701 108.800 0.094 0.000 2.155 152 G HA2 -0.292 3.689 3.960 0.035 0.000 0.257 152 G HA3 -0.292 3.689 3.960 0.035 0.000 0.257 152 G C 0.234 175.256 174.900 0.203 0.000 0.983 152 G CA -0.188 44.993 45.100 0.135 0.000 0.676 152 G HN 0.242 nan 8.290 nan 0.000 0.528 153 N N -0.115 118.665 118.700 0.133 0.000 2.529 153 N HA 0.423 5.184 4.740 0.035 0.000 0.278 153 N C 0.062 175.538 175.510 -0.056 0.000 1.146 153 N CA -0.403 52.725 53.050 0.131 0.000 0.980 153 N CB 1.661 40.188 38.487 0.067 0.000 1.124 153 N HN 0.318 nan 8.380 nan 0.000 0.458 154 L N 2.166 123.268 121.223 -0.201 0.000 2.278 154 L HA 0.211 4.572 4.340 0.035 0.000 0.287 154 L C -0.183 176.428 176.870 -0.432 0.000 1.072 154 L CA 0.025 54.543 54.840 -0.537 0.000 0.819 154 L CB 0.248 41.632 42.059 -1.125 0.000 1.176 154 L HN 0.300 nan 8.230 nan 0.000 0.435 155 E N 6.322 126.176 120.200 -0.578 0.000 2.055 155 E HA 0.152 4.523 4.350 0.035 0.000 0.274 155 E C 0.784 177.170 176.600 -0.357 0.000 0.949 155 E CA -0.157 55.920 56.400 -0.538 0.000 0.775 155 E CB 1.442 30.549 29.700 -0.988 0.000 1.097 155 E HN 0.781 nan 8.360 nan 0.000 0.404 156 L N 1.373 122.467 121.223 -0.214 0.000 2.156 156 L HA -0.079 4.282 4.340 0.035 0.000 0.208 156 L C 1.292 178.133 176.870 -0.048 0.000 1.095 156 L CA 1.091 55.843 54.840 -0.147 0.000 0.770 156 L CB -0.195 41.768 42.059 -0.161 0.000 0.914 156 L HN 0.375 nan 8.230 nan 0.000 0.439 157 T N -3.083 111.464 114.554 -0.012 0.000 2.932 157 T HA 0.315 4.687 4.350 0.035 0.000 0.289 157 T C -0.196 174.604 174.700 0.166 0.000 1.039 157 T CA -1.021 61.111 62.100 0.054 0.000 1.024 157 T CB 1.723 70.605 68.868 0.022 0.000 1.090 157 T HN -0.091 nan 8.240 nan 0.000 0.496 158 K N 1.286 121.779 120.400 0.154 0.000 2.504 158 K HA 0.307 4.649 4.320 0.035 0.000 0.278 158 K C -0.646 176.059 176.600 0.176 0.000 1.025 158 K CA 0.044 56.430 56.287 0.165 0.000 1.093 158 K CB 0.081 32.606 32.500 0.043 0.000 0.873 158 K HN 0.459 nan 8.250 nan 0.000 0.483 159 V N 1.945 122.015 119.914 0.260 0.000 2.638 159 V HA 0.151 4.292 4.120 0.035 0.000 0.306 159 V C 0.187 176.359 176.094 0.130 0.000 1.052 159 V CA -1.198 61.218 62.300 0.194 0.000 0.885 159 V CB 1.579 33.552 31.823 0.250 0.000 0.999 159 V HN 0.901 nan 8.190 nan 0.000 0.424 160 S N 2.326 118.066 115.700 0.068 0.000 2.576 160 S HA 0.092 4.584 4.470 0.035 0.000 0.272 160 S C 1.743 176.373 174.600 0.050 0.000 1.352 160 S CA 0.485 58.703 58.200 0.031 0.000 1.021 160 S CB 1.170 64.384 63.200 0.023 0.000 0.887 160 S HN 1.456 nan 8.310 nan 0.000 0.542 161 S N 2.682 118.396 115.700 0.023 0.000 2.390 161 S HA -0.254 4.237 4.470 0.035 0.000 0.234 161 S C 1.947 176.573 174.600 0.043 0.000 1.063 161 S CA 2.384 60.603 58.200 0.033 0.000 1.108 161 S CB -1.737 61.470 63.200 0.012 0.000 0.975 161 S HN 0.983 nan 8.310 nan 0.000 0.442 162 S N 0.883 116.603 115.700 0.033 0.000 2.422 162 S HA -0.054 4.438 4.470 0.035 0.000 0.241 162 S C 1.856 176.483 174.600 0.045 0.000 1.076 162 S CA 1.638 59.858 58.200 0.034 0.000 1.066 162 S CB -1.436 61.781 63.200 0.029 0.000 0.890 162 S HN 1.741 nan 8.310 nan 0.000 0.465 163 G N 0.641 109.476 108.800 0.059 0.000 2.168 163 G HA2 -0.139 3.843 3.960 0.035 0.000 0.197 163 G HA3 -0.139 3.843 3.960 0.035 0.000 0.197 163 G C -0.648 174.292 174.900 0.067 0.000 0.997 163 G CA -0.046 45.096 45.100 0.068 0.000 0.658 163 G HN 0.486 nan 8.290 nan 0.000 0.513 164 D N 1.831 122.268 120.400 0.061 0.000 2.217 164 D HA 0.421 5.082 4.640 0.035 0.000 0.243 164 D C -2.438 173.898 176.300 0.060 0.000 1.054 164 D CA -1.116 52.917 54.000 0.055 0.000 0.838 164 D CB 2.480 43.305 40.800 0.042 0.000 1.162 164 D HN 0.104 nan 8.370 nan 0.000 0.472 165 P HA 0.033 nan 4.420 nan 0.000 0.271 165 P C -0.461 176.865 177.300 0.043 0.000 1.216 165 P CA -0.372 62.765 63.100 0.062 0.000 0.776 165 P CB 1.083 32.821 31.700 0.063 0.000 0.881 166 Q N 1.295 121.118 119.800 0.037 0.000 2.221 166 Q HA 0.524 4.885 4.340 0.035 0.000 0.242 166 Q C 0.783 176.782 176.000 -0.000 0.000 0.940 166 Q CA -0.532 55.278 55.803 0.013 0.000 0.896 166 Q CB 0.893 29.633 28.738 0.004 0.000 1.226 166 Q HN 0.522 nan 8.270 nan 0.000 0.463 167 G N 0.083 108.869 108.800 -0.023 0.000 2.528 167 G HA2 0.273 4.255 3.960 0.035 0.000 0.289 167 G HA3 0.273 4.255 3.960 0.035 0.000 0.289 167 G C -0.235 174.635 174.900 -0.051 0.000 1.192 167 G CA -0.809 44.261 45.100 -0.049 0.000 0.921 167 G HN 0.840 nan 8.290 nan 0.000 0.512 168 N N -0.807 117.853 118.700 -0.066 0.000 2.699 168 N HA -0.205 4.556 4.740 0.035 0.000 0.256 168 N C -0.034 175.450 175.510 -0.043 0.000 0.993 168 N CA 0.883 53.898 53.050 -0.059 0.000 0.759 168 N CB -0.704 37.745 38.487 -0.063 0.000 0.906 168 N HN 0.670 nan 8.380 nan 0.000 0.541 169 S N -1.784 113.896 115.700 -0.033 0.000 2.537 169 S HA 0.798 5.290 4.470 0.035 0.000 0.301 169 S C 0.075 174.654 174.600 -0.035 0.000 1.092 169 S CA -0.993 57.192 58.200 -0.025 0.000 1.048 169 S CB 2.420 65.620 63.200 -0.000 0.000 1.053 169 S HN 0.174 nan 8.310 nan 0.000 0.501 170 V N -0.295 119.595 119.914 -0.040 0.000 2.628 170 V HA 0.989 5.130 4.120 0.035 0.000 0.306 170 V C 0.407 176.472 176.094 -0.048 0.000 1.045 170 V CA -0.530 61.735 62.300 -0.058 0.000 0.905 170 V CB 1.031 32.809 31.823 -0.076 0.000 0.997 170 V HN 1.239 nan 8.190 nan 0.000 0.436 171 G N 2.988 111.749 108.800 -0.064 0.000 2.659 171 G HA2 0.807 4.788 3.960 0.035 0.000 0.296 171 G HA3 0.807 4.788 3.960 0.035 0.000 0.296 171 G C -1.305 173.544 174.900 -0.085 0.000 1.369 171 G CA -1.083 43.982 45.100 -0.059 0.000 0.937 171 G HN 0.721 nan 8.290 nan 0.000 0.485 172 R N -0.363 120.098 120.500 -0.064 0.000 2.626 172 R HA 0.700 5.061 4.340 0.035 0.000 0.274 172 R C -1.209 175.066 176.300 -0.041 0.000 1.031 172 R CA -0.926 55.155 56.100 -0.033 0.000 0.898 172 R CB 2.522 32.843 30.300 0.035 0.000 1.222 172 R HN 0.793 nan 8.270 nan 0.000 0.455 173 A N 3.904 126.677 122.820 -0.078 0.000 2.330 173 A HA 0.695 5.036 4.320 0.035 0.000 0.313 173 A C -0.764 176.829 177.584 0.015 0.000 1.124 173 A CA -0.716 51.287 52.037 -0.056 0.000 0.774 173 A CB 0.891 19.810 19.000 -0.136 0.000 1.198 173 A HN 0.567 nan 8.150 nan 0.000 0.465 174 L N 1.690 122.966 121.223 0.087 0.000 2.342 174 L HA 0.565 4.926 4.340 0.035 0.000 0.271 174 L C -0.392 176.600 176.870 0.204 0.000 1.008 174 L CA -0.728 54.185 54.840 0.123 0.000 0.818 174 L CB 1.678 43.732 42.059 -0.008 0.000 1.296 174 L HN 0.740 nan 8.230 nan 0.000 0.427 175 F N 0.637 120.619 119.950 0.052 0.000 2.484 175 F HA 0.108 4.655 4.527 0.033 0.000 0.360 175 F C 1.005 176.782 175.800 -0.039 0.000 1.101 175 F CA 0.125 58.032 58.000 -0.155 0.000 1.251 175 F CB 0.508 39.120 39.000 -0.647 0.000 1.132 175 F HN 0.334 nan 8.300 nan 0.000 0.570 176 Y N 3.891 123.635 120.300 -0.926 0.000 2.053 176 Y HA -0.119 4.453 4.550 0.036 0.000 0.277 176 Y C 1.526 177.189 175.900 -0.395 0.000 1.159 176 Y CA 1.547 59.282 58.100 -0.608 0.000 1.125 176 Y CB -0.456 37.626 38.460 -0.631 0.000 0.969 176 Y HN 0.621 nan 8.280 nan 0.000 0.492 177 A N 1.348 123.986 122.820 -0.303 0.000 2.401 177 A HA 0.274 4.615 4.320 0.035 0.000 0.259 177 A C -2.354 175.357 177.584 0.212 0.000 1.103 177 A CA -1.436 50.647 52.037 0.077 0.000 0.789 177 A CB -0.509 18.663 19.000 0.287 0.000 1.035 177 A HN 0.127 nan 8.150 nan 0.000 0.491 178 P HA 0.290 nan 4.420 nan 0.000 0.272 178 P C -0.750 176.838 177.300 0.480 0.000 1.223 178 P CA -0.140 63.130 63.100 0.284 0.000 0.784 178 P CB 0.675 32.510 31.700 0.226 0.000 0.923 179 V N 2.286 122.463 119.914 0.439 0.000 2.417 179 V HA 0.192 4.333 4.120 0.035 0.000 0.291 179 V C 0.351 176.573 176.094 0.213 0.000 1.024 179 V CA -0.527 61.992 62.300 0.365 0.000 0.861 179 V CB 0.680 32.681 31.823 0.298 0.000 0.985 179 V HN 0.594 nan 8.190 nan 0.000 0.436 180 H N 5.427 124.329 119.070 -0.280 0.000 2.911 180 H HA 0.335 4.912 4.556 0.035 0.000 0.273 180 H C 0.926 176.065 175.328 -0.315 0.000 1.157 180 H CA -0.411 55.106 56.048 -0.885 0.000 1.402 180 H CB 0.849 29.767 29.762 -1.408 0.000 1.463 180 H HN 0.823 nan 8.280 nan 0.000 0.475 181 I N 1.858 122.382 120.570 -0.076 0.000 4.070 181 I HA 0.280 4.472 4.170 0.035 0.000 0.328 181 I C -0.020 176.230 176.117 0.221 0.000 1.298 181 I CA -0.216 61.148 61.300 0.107 0.000 1.173 181 I CB 0.694 38.840 38.000 0.243 0.000 1.051 181 I HN 0.374 nan 8.210 nan 0.000 0.409 182 W N 2.895 124.095 121.300 -0.166 0.000 3.074 182 W HA 0.492 5.173 4.660 0.035 0.000 0.332 182 W C -1.871 174.533 176.519 -0.192 0.000 1.253 182 W CA -0.555 56.712 57.345 -0.129 0.000 1.180 182 W CB 2.109 31.567 29.460 -0.002 0.000 1.445 182 W HN 0.183 nan 8.180 nan 0.000 0.573 183 E N 1.097 120.858 120.200 -0.731 0.000 2.396 183 E HA 0.197 4.568 4.350 0.035 0.000 0.280 183 E C -0.218 176.109 176.600 -0.455 0.000 1.065 183 E CA -0.659 55.515 56.400 -0.377 0.000 0.831 183 E CB 2.114 31.625 29.700 -0.314 0.000 1.272 183 E HN 0.349 nan 8.360 nan 0.000 0.443 184 K N 0.485 120.811 120.400 -0.124 0.000 2.049 184 K HA -0.186 4.155 4.320 0.035 0.000 0.219 184 K C 1.400 177.921 176.600 -0.131 0.000 1.056 184 K CA 2.609 58.874 56.287 -0.036 0.000 0.946 184 K CB -0.374 32.136 32.500 0.018 0.000 0.723 184 K HN 0.626 nan 8.250 nan 0.000 0.453 185 S N -0.147 115.443 115.700 -0.183 0.000 2.582 185 S HA 0.429 4.921 4.470 0.035 0.000 0.249 185 S C -0.039 174.377 174.600 -0.308 0.000 1.072 185 S CA -0.748 57.346 58.200 -0.176 0.000 1.115 185 S CB 0.519 63.657 63.200 -0.103 0.000 0.790 185 S HN 0.285 nan 8.310 nan 0.000 0.459 186 A N 0.551 123.009 122.820 -0.604 0.000 2.363 186 A HA 0.637 4.978 4.320 0.035 0.000 0.270 186 A C 0.970 178.234 177.584 -0.533 0.000 1.121 186 A CA -0.603 50.967 52.037 -0.780 0.000 0.800 186 A CB 0.577 18.682 19.000 -1.492 0.000 1.052 186 A HN 0.365 nan 8.150 nan 0.000 0.493 187 V N 2.071 121.810 119.914 -0.291 0.000 2.581 187 V HA 0.062 4.203 4.120 0.035 0.000 0.240 187 V C 0.223 176.311 176.094 -0.010 0.000 1.054 187 V CA 1.410 63.650 62.300 -0.100 0.000 1.076 187 V CB 0.312 32.090 31.823 -0.075 0.000 0.748 187 V HN 0.742 nan 8.190 nan 0.000 0.474 188 V N -0.798 119.087 119.914 -0.048 0.000 2.668 188 V HA 0.913 5.055 4.120 0.035 0.000 0.304 188 V C -0.576 175.542 176.094 0.040 0.000 1.071 188 V CA -0.759 61.562 62.300 0.035 0.000 0.894 188 V CB 1.155 32.968 31.823 -0.016 0.000 1.008 188 V HN 0.175 nan 8.190 nan 0.000 0.425 189 A N 3.318 126.253 122.820 0.190 0.000 2.350 189 A HA 1.046 5.387 4.320 0.035 0.000 0.324 189 A C -0.041 177.613 177.584 0.116 0.000 1.118 189 A CA -0.152 52.005 52.037 0.199 0.000 0.783 189 A CB 1.821 21.083 19.000 0.437 0.000 1.236 189 A HN 1.754 nan 8.150 nan 0.000 0.457 190 S N 0.175 115.936 115.700 0.101 0.000 2.550 190 S HA 0.872 5.363 4.470 0.035 0.000 0.270 190 S C -0.837 173.836 174.600 0.121 0.000 1.145 190 S CA -0.674 57.524 58.200 -0.004 0.000 0.852 190 S CB 1.155 64.291 63.200 -0.107 0.000 1.119 190 S HN 1.753 nan 8.310 nan 0.000 0.465 191 F N -1.003 119.000 119.950 0.089 0.000 2.626 191 F HA 0.920 5.467 4.527 0.034 0.000 0.311 191 F C -1.622 174.146 175.800 -0.054 0.000 1.088 191 F CA -0.939 57.035 58.000 -0.043 0.000 0.949 191 F CB 1.009 40.081 39.000 0.121 0.000 1.322 191 F HN 0.546 nan 8.300 nan 0.000 0.461 192 D N 0.821 121.242 120.400 0.035 0.000 2.819 192 D HA 0.740 5.401 4.640 0.035 0.000 0.232 192 D C -1.345 174.950 176.300 -0.008 0.000 1.160 192 D CA -0.495 53.517 54.000 0.020 0.000 0.858 192 D CB 2.258 43.008 40.800 -0.083 0.000 1.610 192 D HN 0.969 nan 8.370 nan 0.000 0.481 193 A N 1.132 123.988 122.820 0.060 0.000 2.475 193 A HA 0.854 5.195 4.320 0.035 0.000 0.301 193 A C -0.907 176.706 177.584 0.048 0.000 1.059 193 A CA -0.569 51.465 52.037 -0.004 0.000 0.710 193 A CB 1.861 20.658 19.000 -0.339 0.000 1.288 193 A HN 0.398 nan 8.150 nan 0.000 0.408 194 T N 1.554 116.188 114.554 0.133 0.000 2.912 194 T HA 0.723 5.095 4.350 0.035 0.000 0.299 194 T C -1.079 173.816 174.700 0.324 0.000 1.052 194 T CA -0.175 62.000 62.100 0.125 0.000 0.996 194 T CB 0.934 69.896 68.868 0.156 0.000 1.070 194 T HN 1.076 nan 8.240 nan 0.000 0.465 195 F N -0.459 119.552 119.950 0.102 0.000 2.613 195 F HA 0.835 5.381 4.527 0.031 0.000 0.310 195 F C -0.333 175.551 175.800 0.140 0.000 1.085 195 F CA -1.112 56.993 58.000 0.175 0.000 0.945 195 F CB 1.189 40.267 39.000 0.130 0.000 1.298 195 F HN 0.544 nan 8.300 nan 0.000 0.455 196 T N 0.577 115.344 114.554 0.355 0.000 2.856 196 T HA 0.814 5.185 4.350 0.035 0.000 0.283 196 T C -1.090 173.864 174.700 0.423 0.000 1.008 196 T CA -0.563 61.674 62.100 0.228 0.000 0.997 196 T CB 1.581 70.500 68.868 0.085 0.000 0.992 196 T HN 0.994 nan 8.240 nan 0.000 0.454 197 F N 1.266 121.325 119.950 0.182 0.000 2.588 197 F HA 0.829 5.379 4.527 0.038 0.000 0.310 197 F C -1.855 174.053 175.800 0.180 0.000 1.082 197 F CA -1.987 56.144 58.000 0.218 0.000 0.929 197 F CB 1.439 40.621 39.000 0.304 0.000 1.254 197 F HN 0.592 nan 8.300 nan 0.000 0.455 198 L N 4.408 125.765 121.223 0.224 0.000 2.342 198 L HA 0.608 4.969 4.340 0.035 0.000 0.276 198 L C -1.311 175.718 176.870 0.265 0.000 0.997 198 L CA -0.798 54.137 54.840 0.158 0.000 0.838 198 L CB 1.021 43.142 42.059 0.104 0.000 1.224 198 L HN 0.705 nan 8.230 nan 0.000 0.416 199 I N 5.694 126.466 120.570 0.337 0.000 2.307 199 I HA 0.322 4.513 4.170 0.035 0.000 0.289 199 I C -0.084 176.139 176.117 0.176 0.000 1.021 199 I CA -0.379 61.096 61.300 0.293 0.000 1.224 199 I CB 0.540 38.780 38.000 0.400 0.000 1.376 199 I HN 0.489 nan 8.210 nan 0.000 0.470 200 K N 4.563 125.040 120.400 0.128 0.000 2.156 200 K HA 0.701 5.042 4.320 0.035 0.000 0.254 200 K C -0.631 176.016 176.600 0.079 0.000 0.950 200 K CA -0.751 55.587 56.287 0.085 0.000 0.849 200 K CB 2.346 34.888 32.500 0.070 0.000 1.100 200 K HN 0.415 nan 8.250 nan 0.000 0.434 201 S N 1.445 117.180 115.700 0.058 0.000 2.566 201 S HA 0.333 4.824 4.470 0.035 0.000 0.273 201 S C -2.154 172.471 174.600 0.041 0.000 1.157 201 S CA -1.143 57.090 58.200 0.056 0.000 0.938 201 S CB 1.210 64.447 63.200 0.062 0.000 1.087 201 S HN 0.445 nan 8.310 nan 0.000 0.474 202 P HA 0.067 nan 4.420 nan 0.000 0.212 202 P C -0.690 176.630 177.300 0.033 0.000 1.180 202 P CA 0.569 63.690 63.100 0.036 0.000 0.902 202 P CB -0.284 31.441 31.700 0.041 0.000 0.778 203 D N 0.631 121.062 120.400 0.051 0.000 3.277 203 D HA -0.162 4.500 4.640 0.035 0.000 0.203 203 D C 1.518 177.817 176.300 -0.001 0.000 1.057 203 D CA 0.561 54.586 54.000 0.041 0.000 0.751 203 D CB 0.249 41.100 40.800 0.084 0.000 1.155 203 D HN 0.307 nan 8.370 nan 0.000 0.536 204 R N 2.283 122.764 120.500 -0.030 0.000 2.259 204 R HA -0.286 4.075 4.340 0.035 0.000 0.247 204 R C 0.764 177.027 176.300 -0.062 0.000 1.114 204 R CA 2.125 58.190 56.100 -0.057 0.000 0.926 204 R CB -0.868 29.373 30.300 -0.098 0.000 0.937 204 R HN 0.533 nan 8.270 nan 0.000 0.434 205 E N 2.163 122.316 120.200 -0.078 0.000 2.621 205 E HA 0.373 4.744 4.350 0.035 0.000 0.263 205 E C -2.626 174.014 176.600 0.067 0.000 1.033 205 E CA -2.143 54.236 56.400 -0.035 0.000 0.778 205 E CB 1.214 30.866 29.700 -0.080 0.000 1.426 205 E HN 0.381 nan 8.360 nan 0.000 0.394 206 P HA 0.650 nan 4.420 nan 0.000 0.275 206 P C -0.114 177.310 177.300 0.207 0.000 1.270 206 P CA 0.097 63.276 63.100 0.133 0.000 0.791 206 P CB 1.164 32.922 31.700 0.097 0.000 1.089 207 A N -0.522 122.382 122.820 0.140 0.000 2.594 207 A HA 0.443 4.784 4.320 0.035 0.000 0.296 207 A C -0.262 177.357 177.584 0.058 0.000 1.061 207 A CA -0.413 51.675 52.037 0.085 0.000 0.689 207 A CB 0.825 19.734 19.000 -0.152 0.000 1.280 207 A HN 0.457 nan 8.150 nan 0.000 0.406 208 D N 0.079 120.516 120.400 0.061 0.000 2.473 208 D HA 0.413 5.074 4.640 0.035 0.000 0.242 208 D C 0.785 177.168 176.300 0.137 0.000 1.106 208 D CA 1.556 55.614 54.000 0.096 0.000 0.854 208 D CB 1.528 42.354 40.800 0.042 0.000 1.192 208 D HN 1.347 nan 8.370 nan 0.000 0.503 209 G N 0.504 109.368 108.800 0.107 0.000 2.357 209 G HA2 0.183 4.164 3.960 0.035 0.000 0.289 209 G HA3 0.183 4.164 3.960 0.035 0.000 0.289 209 G C -1.763 173.142 174.900 0.008 0.000 1.302 209 G CA -0.885 44.280 45.100 0.109 0.000 0.936 209 G HN 0.020 nan 8.290 nan 0.000 0.513 210 I N 0.593 121.125 120.570 -0.064 0.000 2.730 210 I HA 0.685 4.877 4.170 0.035 0.000 0.298 210 I C 0.427 176.455 176.117 -0.148 0.000 1.089 210 I CA -0.711 60.501 61.300 -0.146 0.000 1.041 210 I CB 2.742 40.614 38.000 -0.213 0.000 1.235 210 I HN 0.914 nan 8.210 nan 0.000 0.423 211 T N 1.381 115.845 114.554 -0.150 0.000 2.924 211 T HA 0.638 5.009 4.350 0.035 0.000 0.291 211 T C -1.020 173.640 174.700 -0.067 0.000 1.045 211 T CA -0.621 61.445 62.100 -0.057 0.000 1.015 211 T CB 1.941 70.790 68.868 -0.032 0.000 1.103 211 T HN 0.331 nan 8.240 nan 0.000 0.496 212 F N 3.776 123.696 119.950 -0.049 0.000 2.436 212 F HA 0.725 5.273 4.527 0.035 0.000 0.340 212 F C -1.358 174.517 175.800 0.124 0.000 1.113 212 F CA -1.811 56.160 58.000 -0.049 0.000 1.022 212 F CB 0.994 40.062 39.000 0.112 0.000 1.128 212 F HN 0.737 nan 8.300 nan 0.000 0.466 213 F N 5.488 124.907 119.950 -0.885 0.000 2.603 213 F HA 0.830 5.378 4.527 0.035 0.000 0.317 213 F C -1.867 173.437 175.800 -0.827 0.000 1.066 213 F CA -1.810 55.772 58.000 -0.696 0.000 0.941 213 F CB 1.232 39.991 39.000 -0.401 0.000 1.291 213 F HN 0.290 nan 8.300 nan 0.000 0.472 214 I N 2.182 122.503 120.570 -0.414 0.000 2.498 214 I HA 0.811 5.002 4.170 0.035 0.000 0.290 214 I C -0.598 175.470 176.117 -0.082 0.000 1.032 214 I CA -1.043 60.039 61.300 -0.365 0.000 1.073 214 I CB 1.571 39.385 38.000 -0.310 0.000 1.251 214 I HN 1.028 nan 8.210 nan 0.000 0.426 215 A N 4.983 127.768 122.820 -0.060 0.000 2.594 215 A HA 0.528 4.869 4.320 0.035 0.000 0.291 215 A C -0.796 176.806 177.584 0.030 0.000 1.105 215 A CA -0.893 51.169 52.037 0.042 0.000 0.694 215 A CB 1.412 20.500 19.000 0.145 0.000 1.291 215 A HN 0.807 nan 8.150 nan 0.000 0.410 216 N N 0.708 119.436 118.700 0.048 0.000 2.294 216 N HA -0.087 4.674 4.740 0.035 0.000 0.248 216 N C 1.173 176.705 175.510 0.037 0.000 1.242 216 N CA 0.948 54.030 53.050 0.054 0.000 0.848 216 N CB 0.368 38.883 38.487 0.047 0.000 1.084 216 N HN 0.955 nan 8.380 nan 0.000 0.457 217 T N -1.629 112.951 114.554 0.044 0.000 2.737 217 T HA -0.261 4.110 4.350 0.035 0.000 0.269 217 T C 0.956 175.640 174.700 -0.027 0.000 1.040 217 T CA 1.672 63.779 62.100 0.012 0.000 1.142 217 T CB -0.417 68.457 68.868 0.009 0.000 0.861 217 T HN 0.736 nan 8.240 nan 0.000 0.456 218 D N 0.864 121.250 120.400 -0.023 0.000 2.328 218 D HA 0.038 4.699 4.640 0.035 0.000 0.226 218 D C 0.917 177.201 176.300 -0.027 0.000 1.066 218 D CA 0.033 54.011 54.000 -0.038 0.000 0.861 218 D CB -0.892 39.887 40.800 -0.035 0.000 0.912 218 D HN 0.400 nan 8.370 nan 0.000 0.521 219 T N 0.580 115.130 114.554 -0.007 0.000 2.848 219 T HA 0.146 4.517 4.350 0.035 0.000 0.340 219 T C 0.082 174.775 174.700 -0.013 0.000 1.091 219 T CA 0.649 62.751 62.100 0.004 0.000 1.123 219 T CB 0.261 69.168 68.868 0.066 0.000 1.042 219 T HN 0.449 nan 8.240 nan 0.000 0.544 220 S N 2.479 118.158 115.700 -0.035 0.000 2.567 220 S HA 0.429 4.920 4.470 0.035 0.000 0.270 220 S C -0.617 173.929 174.600 -0.089 0.000 1.152 220 S CA -1.151 57.018 58.200 -0.050 0.000 0.835 220 S CB 0.535 63.707 63.200 -0.047 0.000 1.115 220 S HN 0.755 nan 8.310 nan 0.000 0.459 221 I N 2.669 123.182 120.570 -0.094 0.000 2.769 221 I HA 0.139 4.330 4.170 0.035 0.000 0.285 221 I C -1.919 174.138 176.117 -0.100 0.000 1.173 221 I CA -0.905 60.322 61.300 -0.122 0.000 1.389 221 I CB -0.531 37.408 38.000 -0.102 0.000 1.404 221 I HN 0.439 nan 8.210 nan 0.000 0.544 222 P HA 0.057 nan 4.420 nan 0.000 0.271 222 P C -0.128 177.134 177.300 -0.063 0.000 1.216 222 P CA -0.368 62.686 63.100 -0.077 0.000 0.776 222 P CB 0.774 32.429 31.700 -0.075 0.000 0.881 223 S N 1.264 116.937 115.700 -0.045 0.000 2.549 223 S HA 0.329 4.821 4.470 0.035 0.000 0.286 223 S C 1.159 175.740 174.600 -0.032 0.000 1.314 223 S CA 0.408 58.585 58.200 -0.038 0.000 1.062 223 S CB -0.763 62.419 63.200 -0.030 0.000 0.865 223 S HN 1.035 nan 8.310 nan 0.000 0.498 224 G N 1.919 110.700 108.800 -0.032 0.000 2.160 224 G HA2 -0.251 3.730 3.960 0.035 0.000 0.244 224 G HA3 -0.251 3.730 3.960 0.035 0.000 0.244 224 G C 0.439 175.326 174.900 -0.021 0.000 1.022 224 G CA 0.471 45.557 45.100 -0.024 0.000 0.741 224 G HN 1.975 nan 8.290 nan 0.000 0.508 225 S N -0.938 114.738 115.700 -0.040 0.000 2.593 225 S HA 0.590 5.081 4.470 0.035 0.000 0.236 225 S C 1.355 175.921 174.600 -0.056 0.000 0.991 225 S CA 0.758 58.930 58.200 -0.048 0.000 0.963 225 S CB 0.754 63.897 63.200 -0.096 0.000 0.865 225 S HN 1.546 nan 8.310 nan 0.000 0.488 226 G N 0.611 109.383 108.800 -0.048 0.000 2.684 226 G HA2 0.465 4.446 3.960 0.035 0.000 0.255 226 G HA3 0.465 4.446 3.960 0.035 0.000 0.255 226 G C 0.959 175.837 174.900 -0.036 0.000 1.219 226 G CA 0.053 45.123 45.100 -0.050 0.000 0.901 226 G HN 1.217 nan 8.290 nan 0.000 0.548 227 G N 0.667 109.442 108.800 -0.043 0.000 2.596 227 G HA2 -0.386 3.596 3.960 0.035 0.000 0.304 227 G HA3 -0.386 3.596 3.960 0.035 0.000 0.304 227 G C 1.508 176.407 174.900 -0.002 0.000 1.189 227 G CA 1.488 46.566 45.100 -0.037 0.000 0.986 227 G HN 1.352 nan 8.290 nan 0.000 0.548 228 R N 1.075 121.594 120.500 0.031 0.000 2.285 228 R HA 0.226 4.587 4.340 0.035 0.000 0.213 228 R C 2.213 178.565 176.300 0.087 0.000 1.068 228 R CA 1.602 57.752 56.100 0.085 0.000 1.004 228 R CB -0.312 30.058 30.300 0.115 0.000 0.873 228 R HN 0.514 nan 8.270 nan 0.000 0.467 229 L N 0.875 122.136 121.223 0.063 0.000 2.592 229 L HA 0.219 4.581 4.340 0.035 0.000 0.227 229 L C 0.695 177.577 176.870 0.020 0.000 1.127 229 L CA -0.027 54.875 54.840 0.103 0.000 0.884 229 L CB -0.129 41.989 42.059 0.098 0.000 1.065 229 L HN 0.160 nan 8.230 nan 0.000 0.457 230 L N 0.262 121.467 121.223 -0.030 0.000 4.696 230 L HA -0.292 4.069 4.340 0.035 0.000 0.425 230 L C 1.091 177.839 176.870 -0.202 0.000 1.115 230 L CA 0.368 55.154 54.840 -0.091 0.000 0.996 230 L CB -2.290 39.730 42.059 -0.066 0.000 2.077 230 L HN 0.535 nan 8.230 nan 0.000 0.792 231 G N -1.260 107.415 108.800 -0.209 0.000 2.141 231 G HA2 -0.293 3.688 3.960 0.035 0.000 0.242 231 G HA3 -0.293 3.688 3.960 0.035 0.000 0.242 231 G C 0.518 175.153 174.900 -0.441 0.000 0.982 231 G CA 0.363 45.296 45.100 -0.278 0.000 0.662 231 G HN 0.354 nan 8.290 nan 0.000 0.527 232 L N -1.948 118.958 121.223 -0.528 0.000 2.515 232 L HA 0.494 4.855 4.340 0.035 0.000 0.202 232 L C 0.743 177.083 176.870 -0.882 0.000 1.056 232 L CA 0.208 54.507 54.840 -0.901 0.000 0.847 232 L CB 0.124 41.415 42.059 -1.280 0.000 1.131 232 L HN 0.102 nan 8.230 nan 0.000 0.484 233 F N 0.394 120.260 119.950 -0.139 0.000 2.492 233 F HA 0.393 4.942 4.527 0.036 0.000 0.327 233 F C -1.613 174.142 175.800 -0.075 0.000 1.079 233 F CA -2.346 55.598 58.000 -0.092 0.000 0.967 233 F CB 0.278 39.236 39.000 -0.071 0.000 1.169 233 F HN -0.247 nan 8.300 nan 0.000 0.472 234 P HA 0.009 nan 4.420 nan 0.000 0.231 234 P C -0.662 176.669 177.300 0.051 0.000 1.168 234 P CA 1.022 64.150 63.100 0.048 0.000 0.779 234 P CB 0.232 31.950 31.700 0.029 0.000 0.844 235 D N -1.271 119.174 120.400 0.075 0.000 3.009 235 D HA 0.492 5.153 4.640 0.035 0.000 0.318 235 D C -0.417 175.896 176.300 0.021 0.000 1.273 235 D CA -0.895 53.125 54.000 0.034 0.000 1.001 235 D CB -0.196 40.611 40.800 0.012 0.000 1.411 235 D HN -0.171 nan 8.370 nan 0.000 0.577 236 A N -0.735 122.073 122.820 -0.020 0.000 2.631 236 A HA 0.335 4.676 4.320 0.035 0.000 0.294 236 A C -0.141 177.383 177.584 -0.101 0.000 1.156 236 A CA -0.568 51.432 52.037 -0.061 0.000 0.963 236 A CB -1.337 17.645 19.000 -0.030 0.000 1.202 236 A HN 0.437 nan 8.150 nan 0.000 0.523 237 N N 0.000 118.639 118.700 -0.102 0.000 1.763 237 N HA 0.000 4.761 4.740 0.035 0.000 0.220 237 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 237 N CB 0.000 38.442 38.487 -0.074 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667