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 3ea0_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAKRVFGFV SAKGGDGGSC IAANFAFALS QEPDIHVLAV DISLPFGDLD DATA SEQUENCE XYLSGNTHSQ DLADISNASD RLDKSLLDTX VQHISPSLDL IPSPATFEKI DATA SEQUENCE VNIEPERVSD LIHIAASFYD YIIVDFGASI DHVGVWVLEH LDELCIVTTP DATA SEQUENCE SLQSLRRAGQ LLKLCKEFEK PISRIEIILN RADTXSRITS DEIEKVIGRP DATA SEQUENCE ISKRIPQDED AXQESLLSGQ SVLKVAPKSQ LSKTIVDWAL HLN 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.523 174.600 -0.128 0.000 1.055 -2 S CA 0.000 58.096 58.200 -0.174 0.000 1.107 -2 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 -1 N N 2.113 120.726 118.700 -0.146 0.000 2.322 -1 N HA -0.109 4.630 4.740 -0.001 0.000 0.189 -1 N C 0.687 176.146 175.510 -0.085 0.000 1.012 -1 N CA 1.272 54.260 53.050 -0.104 0.000 0.880 -1 N CB -0.033 38.393 38.487 -0.102 0.000 0.967 -1 N HN 0.713 nan 8.380 nan 0.000 0.439 0 A N 0.729 123.498 122.820 -0.085 0.000 2.351 0 A HA 0.172 4.491 4.320 -0.001 0.000 0.257 0 A C 1.198 178.732 177.584 -0.083 0.000 1.087 0 A CA -0.329 51.669 52.037 -0.065 0.000 0.798 0 A CB 0.541 19.527 19.000 -0.023 0.000 1.033 0 A HN 0.419 nan 8.150 nan 0.000 0.488 1 K N 0.182 120.503 120.400 -0.133 0.000 2.348 1 K HA 0.194 4.513 4.320 -0.001 0.000 0.194 1 K C 0.098 176.683 176.600 -0.025 0.000 1.052 1 K CA 0.432 56.647 56.287 -0.121 0.000 1.004 1 K CB 0.258 32.610 32.500 -0.247 0.000 0.873 1 K HN 0.714 nan 8.250 nan 0.000 0.523 2 R N 0.260 120.779 120.500 0.031 0.000 2.633 2 R HA 0.250 4.590 4.340 -0.001 0.000 0.255 2 R C -1.917 174.420 176.300 0.062 0.000 1.106 2 R CA -0.690 55.423 56.100 0.021 0.000 0.959 2 R CB 2.339 32.662 30.300 0.039 0.000 1.259 2 R HN -0.138 nan 8.270 nan 0.000 0.453 3 V N 4.186 124.053 119.914 -0.078 0.000 2.378 3 V HA 0.494 4.614 4.120 -0.001 0.000 0.288 3 V C -0.770 175.299 176.094 -0.042 0.000 1.016 3 V CA -0.520 61.815 62.300 0.058 0.000 0.840 3 V CB 0.957 32.834 31.823 0.090 0.000 0.994 3 V HN 0.499 nan 8.190 nan 0.000 0.431 4 F N 2.416 122.488 119.950 0.204 0.000 2.422 4 F HA 0.756 5.283 4.527 -0.001 0.000 0.333 4 F C 0.951 176.863 175.800 0.185 0.000 1.095 4 F CA -0.464 57.621 58.000 0.141 0.000 1.038 4 F CB 1.786 40.904 39.000 0.196 0.000 1.156 4 F HN 0.529 nan 8.300 nan 0.000 0.483 5 G N 2.110 111.053 108.800 0.238 0.000 2.416 5 G HA2 0.643 4.603 3.960 -0.001 0.000 0.329 5 G HA3 0.643 4.603 3.960 -0.001 0.000 0.329 5 G C -1.791 173.123 174.900 0.023 0.000 1.173 5 G CA -0.410 44.889 45.100 0.332 0.000 0.929 5 G HN 0.418 nan 8.290 nan 0.000 0.475 6 F N 0.778 120.896 119.950 0.281 0.000 2.520 6 F HA 0.635 5.162 4.527 -0.001 0.000 0.322 6 F C 0.044 175.939 175.800 0.159 0.000 1.103 6 F CA -0.781 57.311 58.000 0.153 0.000 0.926 6 F CB 2.736 41.811 39.000 0.126 0.000 1.154 6 F HN 0.387 nan 8.300 nan 0.000 0.453 7 V N 2.378 122.406 119.914 0.191 0.000 2.888 7 V HA 0.548 4.668 4.120 -0.001 0.000 0.309 7 V C -0.921 175.247 176.094 0.122 0.000 1.114 7 V CA -0.438 61.944 62.300 0.137 0.000 0.940 7 V CB 2.296 34.097 31.823 -0.036 0.000 1.021 7 V HN 0.704 nan 8.190 nan 0.000 0.426 8 S N 4.844 120.618 115.700 0.124 0.000 2.499 8 S HA 0.498 4.967 4.470 -0.001 0.000 0.275 8 S C 1.264 175.903 174.600 0.066 0.000 1.257 8 S CA 0.183 58.438 58.200 0.091 0.000 1.050 8 S CB 1.535 64.789 63.200 0.090 0.000 0.937 8 S HN 1.260 nan 8.310 nan 0.000 0.490 9 A N 3.385 126.233 122.820 0.047 0.000 1.908 9 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 9 A C 1.048 178.657 177.584 0.041 0.000 1.181 9 A CA 1.411 53.468 52.037 0.034 0.000 0.627 9 A CB -0.040 18.973 19.000 0.022 0.000 0.818 9 A HN 0.618 nan 8.150 nan 0.000 0.445 10 K N -0.969 119.458 120.400 0.044 0.000 2.501 10 K HA 0.422 4.742 4.320 -0.001 0.000 0.252 10 K C -0.270 176.361 176.600 0.053 0.000 0.934 10 K CA -0.151 56.163 56.287 0.045 0.000 0.797 10 K CB 1.655 34.176 32.500 0.035 0.000 1.270 10 K HN 0.240 nan 8.250 nan 0.000 0.431 11 G N 0.741 109.577 108.800 0.060 0.000 2.265 11 G HA2 0.313 4.273 3.960 -0.001 0.000 0.240 11 G HA3 0.313 4.273 3.960 -0.001 0.000 0.240 11 G C 0.884 175.820 174.900 0.060 0.000 1.270 11 G CA 0.880 46.020 45.100 0.067 0.000 0.901 11 G HN 0.983 nan 8.290 nan 0.000 0.507 12 G N 2.207 111.045 108.800 0.064 0.000 2.175 12 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 12 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 12 G C 0.805 175.732 174.900 0.045 0.000 0.982 12 G CA 0.648 45.782 45.100 0.057 0.000 0.641 12 G HN 0.625 nan 8.290 nan 0.000 0.527 13 D N 0.236 120.661 120.400 0.043 0.000 2.224 13 D HA 0.299 4.938 4.640 -0.001 0.000 0.205 13 D C 2.090 178.405 176.300 0.024 0.000 0.965 13 D CA 2.221 56.241 54.000 0.033 0.000 0.852 13 D CB -0.207 40.615 40.800 0.036 0.000 0.947 13 D HN 1.545 nan 8.370 nan 0.000 0.494 14 G N -0.917 107.893 108.800 0.017 0.000 2.151 14 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.140 14 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.140 14 G C 1.180 176.048 174.900 -0.053 0.000 1.020 14 G CA 0.367 45.452 45.100 -0.026 0.000 0.688 14 G HN 0.428 nan 8.290 nan 0.000 0.500 15 G N 1.002 109.803 108.800 0.001 0.000 2.514 15 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.217 15 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.217 15 G C 1.935 176.786 174.900 -0.081 0.000 1.198 15 G CA 2.212 47.333 45.100 0.036 0.000 0.780 15 G HN 0.776 nan 8.290 nan 0.000 0.565 16 S N -0.830 114.802 115.700 -0.113 0.000 2.368 16 S HA -0.182 4.288 4.470 -0.001 0.000 0.225 16 S C 2.365 176.621 174.600 -0.574 0.000 1.030 16 S CA 1.180 59.253 58.200 -0.212 0.000 0.999 16 S CB -0.595 62.579 63.200 -0.044 0.000 0.844 16 S HN 0.592 nan 8.310 nan 0.000 0.459 17 C N 1.760 120.570 119.300 -0.816 0.000 2.429 17 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 17 C C 2.352 177.044 174.990 -0.497 0.000 1.262 17 C CA 0.503 58.894 59.018 -1.045 0.000 1.733 17 C CB -1.415 25.937 27.740 -0.647 0.000 2.010 17 C HN 0.437 nan 8.230 nan 0.000 0.483 18 I N 1.858 122.224 120.570 -0.339 0.000 2.286 18 I HA -0.024 4.146 4.170 -0.001 0.000 0.245 18 I C 2.944 178.757 176.117 -0.506 0.000 1.104 18 I CA 1.631 62.781 61.300 -0.251 0.000 1.397 18 I CB -1.913 36.039 38.000 -0.079 0.000 1.072 18 I HN 0.407 nan 8.210 nan 0.000 0.417 19 A N 1.047 123.394 122.820 -0.789 0.000 1.883 19 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 19 A C 2.579 179.894 177.584 -0.449 0.000 1.186 19 A CA 2.406 53.810 52.037 -1.056 0.000 0.624 19 A CB -0.964 17.608 19.000 -0.714 0.000 0.822 19 A HN 0.407 nan 8.150 nan 0.000 0.444 20 A N 0.023 122.665 122.820 -0.297 0.000 1.877 20 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 20 A C 1.907 179.442 177.584 -0.083 0.000 1.186 20 A CA 1.991 53.948 52.037 -0.133 0.000 0.620 20 A CB -0.792 18.172 19.000 -0.059 0.000 0.822 20 A HN 0.665 nan 8.150 nan 0.000 0.443 21 N N -1.734 116.902 118.700 -0.108 0.000 2.300 21 N HA -0.007 4.733 4.740 -0.001 0.000 0.179 21 N C 1.345 176.853 175.510 -0.004 0.000 1.016 21 N CA 1.051 54.088 53.050 -0.022 0.000 0.876 21 N CB -0.238 38.231 38.487 -0.029 0.000 0.979 21 N HN 0.487 nan 8.380 nan 0.000 0.432 22 F N 1.809 121.586 119.950 -0.288 0.000 2.102 22 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 22 F C 2.185 177.758 175.800 -0.378 0.000 1.105 22 F CA 1.192 58.927 58.000 -0.442 0.000 1.239 22 F CB -0.522 38.063 39.000 -0.691 0.000 0.991 22 F HN 0.011 nan 8.300 nan 0.000 0.474 23 A N -0.318 122.337 122.820 -0.275 0.000 1.933 23 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 23 A C 2.172 179.630 177.584 -0.209 0.000 1.175 23 A CA 1.621 53.492 52.037 -0.277 0.000 0.628 23 A CB -1.614 17.325 19.000 -0.101 0.000 0.814 23 A HN 0.517 nan 8.150 nan 0.000 0.444 24 F N 0.815 120.626 119.950 -0.232 0.000 2.146 24 F HA -0.028 4.499 4.527 -0.001 0.000 0.298 24 F C 2.514 178.189 175.800 -0.209 0.000 1.096 24 F CA 1.038 58.933 58.000 -0.175 0.000 1.275 24 F CB -0.352 38.578 39.000 -0.116 0.000 1.008 24 F HN 0.251 nan 8.300 nan 0.000 0.480 25 A N 0.490 123.192 122.820 -0.196 0.000 1.877 25 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 25 A C 2.258 179.582 177.584 -0.435 0.000 1.186 25 A CA 1.756 53.614 52.037 -0.297 0.000 0.620 25 A CB -1.223 17.625 19.000 -0.253 0.000 0.822 25 A HN 0.464 nan 8.150 nan 0.000 0.443 26 L N 0.584 121.448 121.223 -0.597 0.000 2.191 26 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 26 L C 2.668 179.343 176.870 -0.325 0.000 1.103 26 L CA 1.457 55.949 54.840 -0.580 0.000 0.769 26 L CB -0.348 41.200 42.059 -0.852 0.000 0.908 26 L HN 0.612 nan 8.230 nan 0.000 0.438 27 S N -1.585 113.911 115.700 -0.340 0.000 2.603 27 S HA -0.053 4.417 4.470 -0.001 0.000 0.220 27 S C 1.599 176.008 174.600 -0.318 0.000 0.967 27 S CA 0.006 58.041 58.200 -0.274 0.000 0.920 27 S CB -0.006 63.024 63.200 -0.284 0.000 0.773 27 S HN 0.378 nan 8.310 nan 0.000 0.529 28 Q N 1.146 120.741 119.800 -0.342 0.000 2.451 28 Q HA 0.249 4.589 4.340 -0.001 0.000 0.206 28 Q C 0.265 176.159 176.000 -0.177 0.000 0.947 28 Q CA 0.246 55.885 55.803 -0.273 0.000 0.937 28 Q CB -0.304 28.276 28.738 -0.263 0.000 1.025 28 Q HN 0.749 nan 8.270 nan 0.000 0.511 29 E N 2.452 122.561 120.200 -0.153 0.000 2.452 29 E HA 0.008 4.357 4.350 -0.001 0.000 0.261 29 E C -2.261 174.279 176.600 -0.101 0.000 0.987 29 E CA -1.654 54.689 56.400 -0.096 0.000 0.926 29 E CB 0.549 30.230 29.700 -0.032 0.000 0.934 29 E HN -0.066 nan 8.360 nan 0.000 0.452 30 P HA -0.072 nan 4.420 nan 0.000 0.258 30 P C -1.009 176.230 177.300 -0.101 0.000 1.187 30 P CA 0.660 63.711 63.100 -0.082 0.000 0.767 30 P CB 0.332 31.997 31.700 -0.057 0.000 0.770 31 D N 0.195 120.514 120.400 -0.135 0.000 3.079 31 D HA -0.193 4.447 4.640 -0.001 0.000 0.214 31 D C 0.270 176.383 176.300 -0.312 0.000 1.145 31 D CA 0.767 54.659 54.000 -0.180 0.000 0.958 31 D CB -1.312 39.429 40.800 -0.098 0.000 1.117 31 D HN 0.285 nan 8.370 nan 0.000 0.416 32 I N 1.443 121.840 120.570 -0.289 0.000 2.581 32 I HA 0.094 4.264 4.170 -0.001 0.000 0.288 32 I C 0.366 176.210 176.117 -0.455 0.000 1.047 32 I CA -0.030 61.115 61.300 -0.259 0.000 1.374 32 I CB 0.603 38.556 38.000 -0.079 0.000 1.423 32 I HN -0.044 nan 8.210 nan 0.000 0.549 33 H N 6.083 125.182 119.070 0.048 0.000 2.547 33 H HA 0.563 5.118 4.556 -0.001 0.000 0.342 33 H C -1.052 174.452 175.328 0.294 0.000 1.048 33 H CA -0.663 55.464 56.048 0.132 0.000 1.204 33 H CB 1.612 31.401 29.762 0.045 0.000 1.493 33 H HN 0.249 nan 8.280 nan 0.000 0.511 34 V N 4.137 124.291 119.914 0.401 0.000 2.735 34 V HA 0.249 4.369 4.120 -0.001 0.000 0.310 34 V C -0.597 175.542 176.094 0.076 0.000 1.061 34 V CA -0.827 61.629 62.300 0.261 0.000 0.913 34 V CB 2.698 34.590 31.823 0.116 0.000 1.005 34 V HN 0.446 nan 8.190 nan 0.000 0.428 35 L N 4.191 125.301 121.223 -0.188 0.000 2.376 35 L HA 0.918 5.258 4.340 -0.001 0.000 0.275 35 L C -0.069 176.691 176.870 -0.182 0.000 0.987 35 L CA -0.301 54.265 54.840 -0.457 0.000 0.828 35 L CB 1.434 42.775 42.059 -1.197 0.000 1.249 35 L HN 0.762 nan 8.230 nan 0.000 0.409 36 A N 4.816 127.569 122.820 -0.113 0.000 2.276 36 A HA 0.707 5.026 4.320 -0.001 0.000 0.316 36 A C -1.042 176.515 177.584 -0.045 0.000 1.229 36 A CA -0.387 51.625 52.037 -0.041 0.000 0.851 36 A CB 1.273 20.261 19.000 -0.019 0.000 1.165 36 A HN 1.052 nan 8.150 nan 0.000 0.513 37 V N 2.687 122.589 119.914 -0.019 0.000 2.531 37 V HA 0.550 4.669 4.120 -0.001 0.000 0.301 37 V C -1.312 174.774 176.094 -0.014 0.000 1.034 37 V CA -0.654 61.630 62.300 -0.027 0.000 0.865 37 V CB 1.763 33.558 31.823 -0.047 0.000 0.995 37 V HN 0.861 nan 8.190 nan 0.000 0.424 38 D N 5.984 126.379 120.400 -0.009 0.000 2.428 38 D HA 0.277 4.916 4.640 -0.001 0.000 0.221 38 D C 0.686 176.968 176.300 -0.030 0.000 1.123 38 D CA -0.351 53.651 54.000 0.003 0.000 0.869 38 D CB 1.040 41.861 40.800 0.035 0.000 1.032 38 D HN 0.743 nan 8.370 nan 0.000 0.506 39 I N 1.079 121.599 120.570 -0.083 0.000 3.874 39 I HA 0.278 4.448 4.170 -0.001 0.000 0.331 39 I C 0.185 176.249 176.117 -0.089 0.000 1.489 39 I CA -0.598 60.626 61.300 -0.128 0.000 1.187 39 I CB 0.311 38.160 38.000 -0.253 0.000 1.150 39 I HN 0.070 nan 8.210 nan 0.000 0.412 40 S N 2.516 118.207 115.700 -0.015 0.000 2.474 40 S HA 0.576 5.046 4.470 -0.001 0.000 0.276 40 S C -0.438 174.176 174.600 0.024 0.000 1.227 40 S CA -0.385 57.835 58.200 0.034 0.000 1.050 40 S CB 0.368 63.617 63.200 0.081 0.000 0.939 40 S HN 0.463 nan 8.310 nan 0.000 0.490 41 L N 6.280 127.514 121.223 0.018 0.000 2.365 41 L HA 0.602 4.941 4.340 -0.001 0.000 0.273 41 L C -2.092 174.786 176.870 0.014 0.000 1.000 41 L CA -1.876 52.960 54.840 -0.007 0.000 0.819 41 L CB 1.896 43.948 42.059 -0.011 0.000 1.284 41 L HN 0.528 nan 8.230 nan 0.000 0.418 42 P HA 0.549 nan 4.420 nan 0.000 0.285 42 P C -0.915 176.314 177.300 -0.118 0.000 1.280 42 P CA -0.647 62.303 63.100 -0.250 0.000 0.862 42 P CB 0.578 31.966 31.700 -0.519 0.000 1.153 43 F N -1.770 118.231 119.950 0.084 0.000 2.905 43 F HA -0.098 4.429 4.527 -0.000 0.000 0.291 43 F C 1.194 177.033 175.800 0.065 0.000 1.002 43 F CA 0.637 58.678 58.000 0.070 0.000 0.978 43 F CB -2.423 36.619 39.000 0.069 0.000 1.036 43 F HN 0.460 nan 8.300 nan 0.000 0.820 44 G N 0.987 109.904 108.800 0.194 0.000 2.664 44 G HA2 0.361 4.320 3.960 -0.001 0.000 0.242 44 G HA3 0.361 4.320 3.960 -0.001 0.000 0.242 44 G C 0.480 175.469 174.900 0.149 0.000 1.225 44 G CA 0.222 45.412 45.100 0.151 0.000 0.849 44 G HN 0.529 nan 8.290 nan 0.000 0.581 45 D N 0.221 120.708 120.400 0.146 0.000 2.636 45 D HA -0.005 4.634 4.640 -0.001 0.000 0.270 45 D C 1.563 177.968 176.300 0.175 0.000 1.430 45 D CA -0.636 53.435 54.000 0.120 0.000 0.796 45 D CB -0.163 40.687 40.800 0.085 0.000 1.117 45 D HN 0.233 nan 8.370 nan 0.000 0.480 46 L N 1.587 122.923 121.223 0.189 0.000 2.051 46 L HA -0.120 4.219 4.340 -0.001 0.000 0.214 46 L C 0.712 177.699 176.870 0.196 0.000 1.076 46 L CA 1.743 56.715 54.840 0.221 0.000 0.758 46 L CB -0.673 41.451 42.059 0.109 0.000 0.890 46 L HN 0.237 nan 8.230 nan 0.000 0.433 50 L N -0.701 120.524 121.223 0.002 0.000 2.694 50 L HA 0.360 4.699 4.340 -0.001 0.000 0.228 50 L C 0.346 177.176 176.870 -0.066 0.000 1.048 50 L CA 0.677 55.488 54.840 -0.049 0.000 0.887 50 L CB 0.918 42.977 42.059 -0.000 0.000 1.265 50 L HN 0.092 nan 8.230 nan 0.000 0.492 51 S N -1.842 113.828 115.700 -0.051 0.000 2.570 51 S HA 0.501 4.971 4.470 -0.001 0.000 0.270 51 S C 0.181 174.754 174.600 -0.046 0.000 1.149 51 S CA -0.137 58.038 58.200 -0.042 0.000 0.837 51 S CB 1.495 64.686 63.200 -0.015 0.000 1.124 51 S HN 0.050 nan 8.310 nan 0.000 0.465 52 G N 0.370 109.148 108.800 -0.037 0.000 3.042 52 G HA2 0.172 4.131 3.960 -0.001 0.000 0.212 52 G HA3 0.172 4.131 3.960 -0.001 0.000 0.212 52 G C -0.203 174.688 174.900 -0.014 0.000 1.166 52 G CA -0.279 44.799 45.100 -0.036 0.000 0.767 52 G HN 0.579 nan 8.290 nan 0.000 0.546 53 N N 1.093 119.795 118.700 0.003 0.000 2.425 53 N HA 0.247 4.986 4.740 -0.001 0.000 0.268 53 N C -0.368 175.170 175.510 0.047 0.000 0.991 53 N CA -0.026 53.039 53.050 0.024 0.000 0.931 53 N CB 1.422 39.931 38.487 0.037 0.000 1.130 53 N HN -0.184 nan 8.380 nan 0.000 0.493 54 T N 1.738 116.319 114.554 0.044 0.000 2.928 54 T HA -0.038 4.311 4.350 -0.001 0.000 0.305 54 T C 0.079 174.845 174.700 0.110 0.000 1.035 54 T CA 0.560 62.696 62.100 0.060 0.000 1.145 54 T CB -0.005 68.881 68.868 0.030 0.000 0.963 54 T HN 0.379 nan 8.240 nan 0.000 0.545 55 H N 1.061 120.141 119.070 0.017 0.000 2.533 55 H HA 0.437 4.993 4.556 -0.001 0.000 0.343 55 H C 1.204 176.543 175.328 0.019 0.000 1.160 55 H CA -0.450 55.611 56.048 0.022 0.000 1.218 55 H CB 1.161 30.939 29.762 0.028 0.000 1.566 55 H HN 0.501 nan 8.280 nan 0.000 0.522 56 S N 1.890 117.155 115.700 -0.726 0.000 2.355 56 S HA -0.064 4.405 4.470 -0.001 0.000 0.222 56 S C 0.264 174.677 174.600 -0.311 0.000 1.031 56 S CA 0.687 58.621 58.200 -0.445 0.000 0.993 56 S CB 0.033 62.985 63.200 -0.412 0.000 0.859 56 S HN 0.593 nan 8.310 nan 0.000 0.453 57 Q N 2.034 121.599 119.800 -0.391 0.000 2.245 57 Q HA 0.509 4.849 4.340 -0.001 0.000 0.256 57 Q C -0.842 175.244 176.000 0.143 0.000 0.942 57 Q CA -0.385 55.403 55.803 -0.024 0.000 0.896 57 Q CB 1.476 30.250 28.738 0.060 0.000 1.272 57 Q HN 0.504 nan 8.270 nan 0.000 0.442 58 D N -0.517 119.932 120.400 0.081 0.000 2.687 58 D HA 0.161 4.800 4.640 -0.001 0.000 0.264 58 D C 0.630 176.958 176.300 0.047 0.000 1.091 58 D CA -0.860 53.188 54.000 0.080 0.000 1.123 58 D CB 0.369 41.206 40.800 0.062 0.000 1.407 58 D HN 0.289 nan 8.370 nan 0.000 0.591 59 L N 0.476 121.716 121.223 0.029 0.000 2.043 59 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 59 L C 2.139 179.003 176.870 -0.010 0.000 1.075 59 L CA 2.769 57.610 54.840 0.002 0.000 0.752 59 L CB -1.124 40.925 42.059 -0.017 0.000 0.891 59 L HN 0.621 nan 8.230 nan 0.000 0.432 60 A N -0.802 122.011 122.820 -0.011 0.000 1.877 60 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 60 A C 2.013 179.586 177.584 -0.017 0.000 1.186 60 A CA 1.912 53.934 52.037 -0.025 0.000 0.620 60 A CB -0.872 18.110 19.000 -0.029 0.000 0.822 60 A HN 0.583 nan 8.150 nan 0.000 0.443 61 D N 0.094 120.491 120.400 -0.004 0.000 2.084 61 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 61 D C 1.987 178.289 176.300 0.003 0.000 0.990 61 D CA 1.524 55.523 54.000 -0.002 0.000 0.826 61 D CB -0.400 40.402 40.800 0.003 0.000 0.971 61 D HN 0.515 nan 8.370 nan 0.000 0.453 62 I N 0.987 121.566 120.570 0.015 0.000 2.202 62 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 62 I C 2.715 178.838 176.117 0.009 0.000 1.091 62 I CA 0.843 62.156 61.300 0.021 0.000 1.368 62 I CB -0.315 37.708 38.000 0.038 0.000 1.058 62 I HN -0.034 nan 8.210 nan 0.000 0.410 63 S N 1.494 117.191 115.700 -0.005 0.000 2.365 63 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 63 S C 1.920 176.504 174.600 -0.026 0.000 1.039 63 S CA 1.963 60.151 58.200 -0.021 0.000 1.033 63 S CB -0.403 62.773 63.200 -0.040 0.000 0.887 63 S HN 0.406 nan 8.310 nan 0.000 0.447 64 N N 1.648 120.332 118.700 -0.026 0.000 2.309 64 N HA 0.073 4.813 4.740 -0.001 0.000 0.182 64 N C 1.332 176.831 175.510 -0.019 0.000 1.018 64 N CA 1.111 54.143 53.050 -0.029 0.000 0.876 64 N CB -0.602 37.868 38.487 -0.029 0.000 0.972 64 N HN 0.588 nan 8.380 nan 0.000 0.434 65 A N 0.369 123.184 122.820 -0.008 0.000 2.359 65 A HA 0.091 4.411 4.320 -0.001 0.000 0.240 65 A C 1.849 179.437 177.584 0.008 0.000 1.306 65 A CA 0.267 52.304 52.037 -0.000 0.000 0.898 65 A CB -0.461 18.542 19.000 0.005 0.000 0.956 65 A HN 0.303 nan 8.150 nan 0.000 0.497 66 S N 0.142 115.844 115.700 0.004 0.000 2.419 66 S HA -0.197 4.272 4.470 -0.001 0.000 0.235 66 S C 1.166 175.779 174.600 0.021 0.000 1.019 66 S CA 1.463 59.672 58.200 0.015 0.000 0.982 66 S CB -0.342 62.858 63.200 -0.001 0.000 0.789 66 S HN 0.504 nan 8.310 nan 0.000 0.490 67 D N 1.590 121.995 120.400 0.009 0.000 2.144 67 D HA -0.031 4.609 4.640 -0.001 0.000 0.199 67 D C 1.994 178.307 176.300 0.021 0.000 0.984 67 D CA 1.035 55.042 54.000 0.011 0.000 0.834 67 D CB -0.216 40.585 40.800 0.002 0.000 0.955 67 D HN 0.467 nan 8.370 nan 0.000 0.465 68 R N -0.271 120.241 120.500 0.020 0.000 2.432 68 R HA 0.237 4.576 4.340 -0.001 0.000 0.260 68 R C 0.131 176.448 176.300 0.028 0.000 0.935 68 R CA -0.183 55.929 56.100 0.019 0.000 1.080 68 R CB 0.183 30.488 30.300 0.008 0.000 1.155 68 R HN 0.073 nan 8.270 nan 0.000 0.531 69 L N 3.129 124.380 121.223 0.047 0.000 2.565 69 L HA 0.036 4.376 4.340 -0.001 0.000 0.275 69 L C -0.521 176.409 176.870 0.100 0.000 1.137 69 L CA 0.259 55.139 54.840 0.067 0.000 0.915 69 L CB 0.096 42.213 42.059 0.096 0.000 1.232 69 L HN 0.306 nan 8.230 nan 0.000 0.473 70 D N 0.992 121.407 120.400 0.024 0.000 2.566 70 D HA 0.217 4.856 4.640 -0.001 0.000 0.254 70 D C 0.666 176.771 176.300 -0.325 0.000 1.090 70 D CA -0.905 53.078 54.000 -0.028 0.000 1.034 70 D CB 1.119 41.914 40.800 -0.009 0.000 1.434 70 D HN 0.108 nan 8.370 nan 0.000 0.509 71 K N -0.298 119.703 120.400 -0.664 0.000 2.020 71 K HA -0.225 4.094 4.320 -0.001 0.000 0.212 71 K C 1.798 178.125 176.600 -0.456 0.000 1.050 71 K CA 2.302 58.017 56.287 -0.953 0.000 0.929 71 K CB -0.367 31.641 32.500 -0.820 0.000 0.714 71 K HN 0.511 nan 8.250 nan 0.000 0.443 72 S N 0.419 115.952 115.700 -0.277 0.000 2.428 72 S HA -0.117 4.353 4.470 -0.001 0.000 0.230 72 S C 1.890 176.418 174.600 -0.119 0.000 1.014 72 S CA 0.808 58.904 58.200 -0.173 0.000 0.957 72 S CB -0.180 62.947 63.200 -0.123 0.000 0.784 72 S HN 0.368 nan 8.310 nan 0.000 0.499 73 L N 0.637 121.796 121.223 -0.107 0.000 2.162 73 L HA 0.357 4.696 4.340 -0.001 0.000 0.205 73 L C 2.093 178.938 176.870 -0.042 0.000 1.086 73 L CA 0.988 55.794 54.840 -0.058 0.000 0.778 73 L CB -0.732 41.305 42.059 -0.038 0.000 0.928 73 L HN 0.318 nan 8.230 nan 0.000 0.446 74 L N -0.140 121.042 121.223 -0.068 0.000 2.079 74 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 74 L C 2.167 179.035 176.870 -0.004 0.000 1.081 74 L CA 1.958 56.785 54.840 -0.022 0.000 0.752 74 L CB -1.001 41.036 42.059 -0.037 0.000 0.896 74 L HN 0.407 nan 8.230 nan 0.000 0.433 75 D N -0.897 119.467 120.400 -0.061 0.000 2.178 75 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 75 D C 0.983 177.284 176.300 0.001 0.000 0.980 75 D CA 1.137 55.113 54.000 -0.039 0.000 0.842 75 D CB 0.028 40.768 40.800 -0.100 0.000 0.948 75 D HN 0.557 nan 8.370 nan 0.000 0.472 79 Q N 1.882 121.368 119.800 -0.523 0.000 2.267 79 Q HA 0.348 4.688 4.340 -0.001 0.000 0.255 79 Q C -0.674 175.227 176.000 -0.165 0.000 0.923 79 Q CA -0.530 54.861 55.803 -0.685 0.000 0.925 79 Q CB 0.698 29.024 28.738 -0.686 0.000 1.195 79 Q HN 0.987 nan 8.270 nan 0.000 0.417 80 H N 6.597 125.583 119.070 -0.139 0.000 2.705 80 H HA 0.127 4.682 4.556 -0.001 0.000 0.291 80 H C 0.400 175.724 175.328 -0.005 0.000 1.085 80 H CA -0.337 55.692 56.048 -0.031 0.000 1.357 80 H CB 0.761 30.523 29.762 -0.000 0.000 1.419 80 H HN 0.725 nan 8.280 nan 0.000 0.462 81 I N 2.982 123.397 120.570 -0.259 0.000 2.628 81 I HA -0.070 4.099 4.170 -0.001 0.000 0.255 81 I C 1.221 177.223 176.117 -0.193 0.000 1.119 81 I CA 0.665 61.881 61.300 -0.139 0.000 1.448 81 I CB -0.560 37.417 38.000 -0.038 0.000 1.133 81 I HN 0.458 nan 8.210 nan 0.000 0.438 82 S N -0.449 115.013 115.700 -0.397 0.000 2.752 82 S HA 0.457 4.926 4.470 -0.001 0.000 0.284 82 S C -2.479 171.881 174.600 -0.399 0.000 1.189 82 S CA -0.811 57.221 58.200 -0.281 0.000 0.835 82 S CB 1.455 64.604 63.200 -0.084 0.000 1.192 82 S HN -0.242 nan 8.310 nan 0.000 0.506 83 P HA 0.008 nan 4.420 nan 0.000 0.221 83 P C 0.990 178.355 177.300 0.107 0.000 1.145 83 P CA 1.604 64.788 63.100 0.140 0.000 0.795 83 P CB -0.069 31.689 31.700 0.097 0.000 0.775 84 S N -3.041 112.653 115.700 -0.010 0.000 2.629 84 S HA 0.314 4.783 4.470 -0.001 0.000 0.236 84 S C 0.094 174.707 174.600 0.021 0.000 1.010 84 S CA -0.362 57.830 58.200 -0.012 0.000 0.981 84 S CB -0.278 62.843 63.200 -0.131 0.000 0.919 84 S HN -0.037 nan 8.310 nan 0.000 0.514 85 L N 1.898 123.109 121.223 -0.021 0.000 2.439 85 L HA 0.719 5.059 4.340 -0.001 0.000 0.270 85 L C -2.085 174.765 176.870 -0.032 0.000 0.972 85 L CA -0.220 54.614 54.840 -0.009 0.000 0.836 85 L CB 1.906 43.944 42.059 -0.033 0.000 1.255 85 L HN -0.059 nan 8.230 nan 0.000 0.404 86 D N 3.428 123.848 120.400 0.034 0.000 2.350 86 D HA 0.692 5.332 4.640 -0.001 0.000 0.238 86 D C -1.365 174.898 176.300 -0.060 0.000 0.989 86 D CA -0.087 53.919 54.000 0.011 0.000 0.921 86 D CB 2.657 43.545 40.800 0.147 0.000 1.297 86 D HN 0.498 nan 8.370 nan 0.000 0.490 87 L N 0.696 121.874 121.223 -0.075 0.000 2.431 87 L HA 0.565 4.905 4.340 -0.001 0.000 0.266 87 L C -1.713 175.111 176.870 -0.077 0.000 0.978 87 L CA -0.422 54.373 54.840 -0.075 0.000 0.822 87 L CB 1.737 43.762 42.059 -0.057 0.000 1.310 87 L HN 0.354 nan 8.230 nan 0.000 0.409 88 I N 6.944 127.487 120.570 -0.045 0.000 2.405 88 I HA 0.411 4.581 4.170 -0.001 0.000 0.280 88 I C -2.246 173.878 176.117 0.011 0.000 1.027 88 I CA -1.604 59.690 61.300 -0.010 0.000 1.161 88 I CB 1.738 39.730 38.000 -0.013 0.000 1.300 88 I HN 0.498 nan 8.210 nan 0.000 0.463 89 P HA 0.118 nan 4.420 nan 0.000 0.278 89 P C -0.187 177.148 177.300 0.058 0.000 1.258 89 P CA -0.349 62.784 63.100 0.055 0.000 0.811 89 P CB 1.375 33.123 31.700 0.079 0.000 1.063 90 S N 1.304 117.043 115.700 0.065 0.000 2.579 90 S HA 0.237 4.706 4.470 -0.001 0.000 0.275 90 S C -2.133 172.515 174.600 0.080 0.000 1.345 90 S CA -1.014 57.225 58.200 0.065 0.000 1.031 90 S CB -0.987 62.266 63.200 0.089 0.000 0.892 90 S HN 0.250 nan 8.310 nan 0.000 0.529 91 P HA 0.140 nan 4.420 nan 0.000 0.264 91 P C -0.063 177.324 177.300 0.145 0.000 1.193 91 P CA 0.058 63.199 63.100 0.067 0.000 0.763 91 P CB 0.472 32.182 31.700 0.016 0.000 0.810 92 A N 3.310 126.213 122.820 0.139 0.000 1.968 92 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 92 A C 1.029 178.781 177.584 0.279 0.000 1.169 92 A CA 1.710 53.853 52.037 0.177 0.000 0.638 92 A CB -0.885 18.174 19.000 0.097 0.000 0.812 92 A HN 0.588 nan 8.150 nan 0.000 0.446 93 T N -5.881 108.818 114.554 0.242 0.000 2.932 93 T HA 0.510 4.859 4.350 -0.001 0.000 0.289 93 T C 0.500 175.368 174.700 0.280 0.000 1.039 93 T CA -0.295 61.990 62.100 0.308 0.000 1.024 93 T CB 1.032 70.011 68.868 0.186 0.000 1.090 93 T HN 0.214 nan 8.240 nan 0.000 0.496 94 F N 1.142 121.206 119.950 0.190 0.000 2.171 94 F HA 0.006 4.533 4.527 -0.001 0.000 0.300 94 F C 2.268 178.081 175.800 0.022 0.000 1.090 94 F CA 1.775 59.806 58.000 0.050 0.000 1.293 94 F CB -0.304 38.746 39.000 0.083 0.000 1.013 94 F HN 0.763 nan 8.300 nan 0.000 0.486 95 E N 0.801 121.010 120.200 0.015 0.000 2.097 95 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 95 E C 2.105 178.600 176.600 -0.176 0.000 1.000 95 E CA 1.642 57.983 56.400 -0.098 0.000 0.804 95 E CB -0.141 29.576 29.700 0.029 0.000 0.740 95 E HN 0.221 nan 8.360 nan 0.000 0.454 96 K N 0.063 120.402 120.400 -0.102 0.000 2.026 96 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 96 K C 2.383 178.890 176.600 -0.155 0.000 1.048 96 K CA 1.264 57.495 56.287 -0.093 0.000 0.929 96 K CB -0.676 31.805 32.500 -0.032 0.000 0.713 96 K HN 0.275 nan 8.250 nan 0.000 0.439 97 I N 0.934 121.376 120.570 -0.212 0.000 2.113 97 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 97 I C 2.407 178.375 176.117 -0.248 0.000 1.064 97 I CA 1.197 62.360 61.300 -0.229 0.000 1.320 97 I CB -0.486 37.340 38.000 -0.290 0.000 1.028 97 I HN -0.136 nan 8.210 nan 0.000 0.406 98 V N 1.141 120.795 119.914 -0.433 0.000 2.469 98 V HA -0.274 3.845 4.120 -0.001 0.000 0.251 98 V C 1.740 177.728 176.094 -0.177 0.000 1.064 98 V CA 1.909 64.005 62.300 -0.341 0.000 1.066 98 V CB -0.790 30.743 31.823 -0.482 0.000 0.667 98 V HN 0.469 nan 8.190 nan 0.000 0.461 99 N N -0.217 118.386 118.700 -0.160 0.000 2.521 99 N HA 0.066 4.806 4.740 -0.001 0.000 0.188 99 N C 0.414 175.876 175.510 -0.079 0.000 1.146 99 N CA 0.273 53.263 53.050 -0.101 0.000 0.893 99 N CB -0.164 38.271 38.487 -0.087 0.000 0.975 99 N HN 0.315 nan 8.380 nan 0.000 0.451 100 I N 1.791 122.316 120.570 -0.076 0.000 2.618 100 I HA -0.013 4.157 4.170 -0.001 0.000 0.284 100 I C 0.443 176.521 176.117 -0.065 0.000 1.146 100 I CA 0.267 61.528 61.300 -0.066 0.000 1.425 100 I CB 0.038 38.002 38.000 -0.061 0.000 1.383 100 I HN -0.018 nan 8.210 nan 0.000 0.562 101 E N 8.419 128.560 120.200 -0.099 0.000 2.109 101 E HA 0.235 4.585 4.350 -0.001 0.000 0.278 101 E C -1.771 174.694 176.600 -0.226 0.000 0.954 101 E CA -1.602 54.711 56.400 -0.146 0.000 0.779 101 E CB 1.366 30.977 29.700 -0.148 0.000 1.093 101 E HN 0.355 nan 8.360 nan 0.000 0.401 102 P HA -0.177 nan 4.420 nan 0.000 0.219 102 P C 0.945 177.869 177.300 -0.627 0.000 1.146 102 P CA 1.047 63.894 63.100 -0.422 0.000 0.808 102 P CB 0.374 31.791 31.700 -0.472 0.000 0.779 103 E N -0.401 119.298 120.200 -0.836 0.000 2.106 103 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 103 E C 2.060 178.486 176.600 -0.289 0.000 0.984 103 E CA 0.862 56.829 56.400 -0.722 0.000 0.806 103 E CB -0.120 29.165 29.700 -0.691 0.000 0.750 103 E HN 0.324 nan 8.360 nan 0.000 0.458 104 R N 0.240 120.601 120.500 -0.231 0.000 2.115 104 R HA -0.030 4.310 4.340 -0.001 0.000 0.226 104 R C 2.391 178.637 176.300 -0.089 0.000 1.100 104 R CA 0.662 56.686 56.100 -0.126 0.000 0.980 104 R CB -0.177 30.058 30.300 -0.107 0.000 0.875 104 R HN 0.027 nan 8.270 nan 0.000 0.445 105 V N 0.550 120.399 119.914 -0.108 0.000 2.515 105 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 105 V C 2.428 178.505 176.094 -0.029 0.000 1.058 105 V CA 1.841 64.098 62.300 -0.072 0.000 1.064 105 V CB -0.237 31.530 31.823 -0.093 0.000 0.675 105 V HN 0.316 nan 8.190 nan 0.000 0.461 106 S N -0.023 115.681 115.700 0.007 0.000 2.343 106 S HA -0.231 4.238 4.470 -0.001 0.000 0.219 106 S C 1.795 176.405 174.600 0.017 0.000 1.033 106 S CA 1.877 60.152 58.200 0.124 0.000 1.014 106 S CB -0.443 62.941 63.200 0.307 0.000 0.915 106 S HN 0.632 nan 8.310 nan 0.000 0.435 107 D N 1.275 121.680 120.400 0.008 0.000 2.154 107 D HA -0.144 4.496 4.640 -0.001 0.000 0.190 107 D C 1.897 178.205 176.300 0.014 0.000 1.003 107 D CA 1.343 55.343 54.000 0.000 0.000 0.849 107 D CB -0.740 40.052 40.800 -0.014 0.000 0.942 107 D HN 0.367 nan 8.370 nan 0.000 0.446 108 L N 0.983 122.204 121.223 -0.003 0.000 1.990 108 L HA -0.172 4.168 4.340 -0.001 0.000 0.213 108 L C 2.112 178.986 176.870 0.006 0.000 1.072 108 L CA 1.753 56.601 54.840 0.013 0.000 0.755 108 L CB -1.009 41.048 42.059 -0.003 0.000 0.889 108 L HN 0.247 nan 8.230 nan 0.000 0.432 109 I N -2.409 118.131 120.570 -0.050 0.000 2.617 109 I HA -0.130 4.039 4.170 -0.001 0.000 0.256 109 I C 2.443 178.473 176.117 -0.145 0.000 1.167 109 I CA 1.664 62.918 61.300 -0.076 0.000 1.469 109 I CB -0.859 37.101 38.000 -0.067 0.000 1.098 109 I HN 0.454 nan 8.210 nan 0.000 0.436 110 H N 1.183 120.038 119.070 -0.358 0.000 2.353 110 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 110 H C 2.013 177.254 175.328 -0.145 0.000 1.090 110 H CA 2.588 58.444 56.048 -0.319 0.000 1.327 110 H CB -0.121 29.463 29.762 -0.296 0.000 1.383 110 H HN 0.405 nan 8.280 nan 0.000 0.508 111 I N 0.243 120.824 120.570 0.017 0.000 2.142 111 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 111 I C 2.747 178.846 176.117 -0.030 0.000 1.078 111 I CA 1.023 62.326 61.300 0.004 0.000 1.343 111 I CB -0.652 37.437 38.000 0.148 0.000 1.046 111 I HN 0.465 nan 8.210 nan 0.000 0.405 112 A N 0.891 123.786 122.820 0.126 0.000 1.948 112 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 112 A C 2.492 180.191 177.584 0.191 0.000 1.177 112 A CA 2.028 54.244 52.037 0.298 0.000 0.636 112 A CB -0.852 18.268 19.000 0.200 0.000 0.815 112 A HN 0.490 nan 8.150 nan 0.000 0.449 113 A N -0.919 121.887 122.820 -0.024 0.000 2.024 113 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 113 A C 2.345 179.823 177.584 -0.175 0.000 1.164 113 A CA 1.971 53.962 52.037 -0.076 0.000 0.643 113 A CB -0.722 18.182 19.000 -0.161 0.000 0.806 113 A HN 0.613 nan 8.150 nan 0.000 0.451 114 S N -2.262 113.210 115.700 -0.381 0.000 2.561 114 S HA 0.099 4.568 4.470 -0.001 0.000 0.225 114 S C 0.889 175.124 174.600 -0.609 0.000 0.977 114 S CA 0.807 58.651 58.200 -0.594 0.000 0.926 114 S CB -0.379 62.285 63.200 -0.893 0.000 0.769 114 S HN 0.465 nan 8.310 nan 0.000 0.533 115 F N -0.847 119.080 119.950 -0.039 0.000 2.819 115 F HA 0.478 5.004 4.527 -0.001 0.000 0.325 115 F C 0.002 175.639 175.800 -0.271 0.000 1.041 115 F CA -0.874 57.029 58.000 -0.162 0.000 1.184 115 F CB 0.138 39.014 39.000 -0.206 0.000 1.019 115 F HN 0.048 nan 8.300 nan 0.000 0.590 116 Y N 0.673 121.040 120.300 0.112 0.000 2.528 116 Y HA 0.298 4.847 4.550 -0.001 0.000 0.335 116 Y C 1.166 177.074 175.900 0.013 0.000 1.093 116 Y CA -1.055 57.100 58.100 0.091 0.000 1.134 116 Y CB 0.984 39.508 38.460 0.108 0.000 1.253 116 Y HN -0.168 nan 8.280 nan 0.000 0.478 117 D N 0.402 120.890 120.400 0.148 0.000 2.162 117 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 117 D C -0.617 175.518 176.300 -0.275 0.000 0.964 117 D CA 1.597 55.509 54.000 -0.146 0.000 0.847 117 D CB 0.227 40.865 40.800 -0.270 0.000 0.988 117 D HN 0.313 nan 8.370 nan 0.000 0.480 118 Y N -0.200 120.208 120.300 0.180 0.000 2.462 118 Y HA 0.488 5.038 4.550 -0.001 0.000 0.346 118 Y C 0.012 176.005 175.900 0.155 0.000 0.976 118 Y CA -0.790 57.419 58.100 0.182 0.000 1.044 118 Y CB 1.948 40.500 38.460 0.153 0.000 1.230 118 Y HN -0.285 nan 8.280 nan 0.000 0.455 119 I N 4.811 125.590 120.570 0.349 0.000 2.436 119 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 119 I C -1.114 175.197 176.117 0.323 0.000 1.010 119 I CA -0.747 60.678 61.300 0.207 0.000 1.098 119 I CB 1.621 39.697 38.000 0.127 0.000 1.266 119 I HN 0.365 nan 8.210 nan 0.000 0.434 120 I N 7.155 127.870 120.570 0.243 0.000 2.382 120 I HA 0.335 4.504 4.170 -0.001 0.000 0.286 120 I C -0.183 176.082 176.117 0.247 0.000 1.002 120 I CA -0.687 60.813 61.300 0.333 0.000 1.135 120 I CB 1.639 39.787 38.000 0.246 0.000 1.288 120 I HN 0.135 nan 8.210 nan 0.000 0.448 121 V N 5.025 125.135 119.914 0.328 0.000 2.370 121 V HA 0.301 4.420 4.120 -0.001 0.000 0.283 121 V C -0.031 176.262 176.094 0.330 0.000 1.023 121 V CA -0.677 61.749 62.300 0.211 0.000 0.857 121 V CB 1.991 33.889 31.823 0.125 0.000 0.985 121 V HN 0.599 nan 8.190 nan 0.000 0.443 122 D N 3.106 123.616 120.400 0.183 0.000 2.313 122 D HA 0.318 4.957 4.640 -0.001 0.000 0.239 122 D C 0.290 176.691 176.300 0.168 0.000 1.142 122 D CA -0.306 53.835 54.000 0.236 0.000 0.847 122 D CB 1.115 41.989 40.800 0.124 0.000 1.082 122 D HN 0.339 nan 8.370 nan 0.000 0.480 123 F N 2.476 122.500 119.950 0.125 0.000 2.512 123 F HA 0.252 4.779 4.527 -0.001 0.000 0.296 123 F C 1.976 177.822 175.800 0.077 0.000 1.110 123 F CA 1.013 59.066 58.000 0.088 0.000 1.446 123 F CB -0.084 38.965 39.000 0.081 0.000 1.092 123 F HN 0.659 nan 8.300 nan 0.000 0.554 124 G N 0.125 109.078 108.800 0.255 0.000 2.445 124 G HA2 0.026 3.986 3.960 -0.001 0.000 0.212 124 G HA3 0.026 3.986 3.960 -0.001 0.000 0.212 124 G C 0.222 175.224 174.900 0.171 0.000 1.217 124 G CA -0.286 44.921 45.100 0.179 0.000 1.002 124 G HN 0.537 nan 8.290 nan 0.000 0.574 125 A N -0.518 122.385 122.820 0.139 0.000 2.545 125 A HA 0.817 5.136 4.320 -0.001 0.000 0.277 125 A C 0.637 178.287 177.584 0.110 0.000 1.301 125 A CA 1.614 53.719 52.037 0.114 0.000 0.935 125 A CB -0.210 18.848 19.000 0.096 0.000 1.093 125 A HN 2.171 nan 8.150 nan 0.000 0.519 126 S N -0.998 114.783 115.700 0.136 0.000 2.587 126 S HA 0.572 5.041 4.470 -0.001 0.000 0.269 126 S C -1.694 173.010 174.600 0.174 0.000 1.154 126 S CA -0.501 57.778 58.200 0.132 0.000 0.824 126 S CB 0.738 64.014 63.200 0.126 0.000 1.118 126 S HN 0.253 nan 8.310 nan 0.000 0.462 127 I N 3.882 124.546 120.570 0.156 0.000 2.306 127 I HA 0.304 4.474 4.170 -0.001 0.000 0.288 127 I C -0.220 176.007 176.117 0.184 0.000 1.036 127 I CA -0.529 60.886 61.300 0.191 0.000 1.221 127 I CB 0.654 38.714 38.000 0.100 0.000 1.385 127 I HN 0.677 nan 8.210 nan 0.000 0.472 128 D N 4.418 124.928 120.400 0.184 0.000 2.567 128 D HA 0.080 4.720 4.640 -0.001 0.000 0.275 128 D C 1.385 177.783 176.300 0.164 0.000 1.195 128 D CA -0.255 53.852 54.000 0.179 0.000 1.087 128 D CB 0.172 41.078 40.800 0.176 0.000 1.165 128 D HN 0.516 nan 8.370 nan 0.000 0.609 129 H N -1.250 117.901 119.070 0.135 0.000 2.456 129 H HA -0.045 4.511 4.556 -0.001 0.000 0.296 129 H C 1.471 176.938 175.328 0.233 0.000 1.079 129 H CA 1.212 57.362 56.048 0.169 0.000 1.322 129 H CB -0.656 29.183 29.762 0.128 0.000 1.388 129 H HN 0.165 nan 8.280 nan 0.000 0.538 130 V N 1.136 120.814 119.914 -0.394 0.000 2.426 130 V HA 0.007 4.126 4.120 -0.001 0.000 0.242 130 V C 3.031 179.139 176.094 0.023 0.000 1.036 130 V CA 1.236 63.419 62.300 -0.195 0.000 1.044 130 V CB -0.792 30.816 31.823 -0.358 0.000 0.688 130 V HN 0.617 nan 8.190 nan 0.000 0.462 131 G N 1.130 109.938 108.800 0.013 0.000 2.503 131 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.221 131 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.221 131 G C 1.755 176.815 174.900 0.267 0.000 1.131 131 G CA 1.790 46.993 45.100 0.172 0.000 0.756 131 G HN 0.575 nan 8.290 nan 0.000 0.572 132 V N -2.881 117.128 119.914 0.159 0.000 2.392 132 V HA -0.133 3.987 4.120 -0.001 0.000 0.249 132 V C 2.315 178.385 176.094 -0.039 0.000 1.059 132 V CA 1.763 64.063 62.300 0.001 0.000 1.051 132 V CB -0.876 30.922 31.823 -0.041 0.000 0.658 132 V HN 0.459 nan 8.190 nan 0.000 0.455 133 W N 0.186 121.491 121.300 0.009 0.000 2.467 133 W HA 0.126 4.786 4.660 -0.001 0.000 0.275 133 W C 2.470 179.025 176.519 0.061 0.000 1.239 133 W CA 1.460 58.816 57.345 0.017 0.000 1.266 133 W CB -0.341 29.131 29.460 0.021 0.000 1.112 133 W HN 0.105 nan 8.180 nan 0.000 0.576 134 V N 0.283 120.377 119.914 0.299 0.000 2.951 134 V HA -0.190 3.930 4.120 -0.001 0.000 0.255 134 V C 2.009 178.280 176.094 0.295 0.000 1.088 134 V CA 0.950 63.439 62.300 0.314 0.000 1.109 134 V CB -0.763 31.139 31.823 0.132 0.000 0.724 134 V HN 0.149 nan 8.190 nan 0.000 0.471 135 L N 0.346 121.687 121.223 0.197 0.000 2.129 135 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 135 L C 2.622 179.468 176.870 -0.040 0.000 1.087 135 L CA 1.968 56.843 54.840 0.059 0.000 0.757 135 L CB -0.485 41.491 42.059 -0.138 0.000 0.896 135 L HN 0.462 nan 8.230 nan 0.000 0.434 136 E N -0.431 119.685 120.200 -0.140 0.000 2.150 136 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 136 E C 1.759 178.224 176.600 -0.225 0.000 0.985 136 E CA 0.958 57.209 56.400 -0.248 0.000 0.814 136 E CB 0.076 29.544 29.700 -0.387 0.000 0.752 136 E HN 0.627 nan 8.360 nan 0.000 0.466 137 H N -0.074 119.039 119.070 0.071 0.000 2.551 137 H HA 0.113 4.669 4.556 -0.001 0.000 0.266 137 H C 0.611 175.971 175.328 0.053 0.000 0.977 137 H CA 0.226 56.320 56.048 0.077 0.000 1.163 137 H CB 0.105 29.933 29.762 0.109 0.000 1.381 137 H HN 0.148 nan 8.280 nan 0.000 0.581 138 L N 1.555 122.852 121.223 0.122 0.000 2.426 138 L HA 0.005 4.345 4.340 -0.001 0.000 0.271 138 L C 0.980 177.844 176.870 -0.010 0.000 1.169 138 L CA 0.088 54.968 54.840 0.066 0.000 0.836 138 L CB 0.811 42.897 42.059 0.046 0.000 1.112 138 L HN 0.064 nan 8.230 nan 0.000 0.465 139 D N 0.919 121.278 120.400 -0.068 0.000 2.355 139 D HA 0.049 4.689 4.640 -0.001 0.000 0.206 139 D C 0.352 176.571 176.300 -0.136 0.000 1.010 139 D CA 0.748 54.681 54.000 -0.110 0.000 0.875 139 D CB 1.036 41.739 40.800 -0.160 0.000 0.966 139 D HN 0.558 nan 8.370 nan 0.000 0.512 140 E N 0.375 120.478 120.200 -0.162 0.000 2.304 140 E HA 0.390 4.740 4.350 -0.001 0.000 0.277 140 E C -1.802 174.738 176.600 -0.101 0.000 0.898 140 E CA -0.510 55.813 56.400 -0.129 0.000 0.764 140 E CB 2.112 31.712 29.700 -0.167 0.000 1.216 140 E HN -0.112 nan 8.360 nan 0.000 0.419 141 L N 4.917 126.067 121.223 -0.121 0.000 2.298 141 L HA 0.547 4.887 4.340 -0.001 0.000 0.284 141 L C -1.351 175.392 176.870 -0.212 0.000 1.013 141 L CA -0.602 54.127 54.840 -0.187 0.000 0.824 141 L CB 0.807 42.739 42.059 -0.212 0.000 1.221 141 L HN 0.686 nan 8.230 nan 0.000 0.418 142 C N 6.121 125.214 119.300 -0.346 0.000 2.239 142 C HA 0.462 4.921 4.460 -0.001 0.000 0.325 142 C C 0.415 175.286 174.990 -0.198 0.000 1.231 142 C CA -0.847 57.954 59.018 -0.363 0.000 1.652 142 C CB -0.416 26.822 27.740 -0.837 0.000 2.284 142 C HN 0.562 nan 8.230 nan 0.000 0.499 143 I N 4.009 124.515 120.570 -0.107 0.000 2.304 143 I HA 0.252 4.421 4.170 -0.001 0.000 0.291 143 I C -0.133 175.985 176.117 0.002 0.000 1.018 143 I CA -0.007 61.268 61.300 -0.042 0.000 1.260 143 I CB 0.815 38.787 38.000 -0.048 0.000 1.390 143 I HN 0.320 nan 8.210 nan 0.000 0.475 144 V N 5.702 125.652 119.914 0.060 0.000 2.407 144 V HA 0.393 4.513 4.120 -0.001 0.000 0.278 144 V C 0.261 176.377 176.094 0.037 0.000 1.037 144 V CA -0.111 62.230 62.300 0.069 0.000 0.900 144 V CB 1.407 33.306 31.823 0.125 0.000 0.983 144 V HN 0.789 nan 8.190 nan 0.000 0.459 145 T N 3.184 117.747 114.554 0.015 0.000 2.887 145 T HA 0.759 5.108 4.350 -0.001 0.000 0.292 145 T C -0.282 174.420 174.700 0.003 0.000 1.087 145 T CA -0.001 62.104 62.100 0.008 0.000 1.009 145 T CB 2.067 70.933 68.868 -0.003 0.000 1.203 145 T HN 0.914 nan 8.240 nan 0.000 0.518 146 T N 0.330 114.886 114.554 0.004 0.000 2.926 146 T HA 0.702 5.051 4.350 -0.001 0.000 0.289 146 T C -2.826 171.873 174.700 -0.002 0.000 1.054 146 T CA -2.009 60.092 62.100 0.002 0.000 1.015 146 T CB 1.472 70.345 68.868 0.008 0.000 1.167 146 T HN 0.321 nan 8.240 nan 0.000 0.526 147 P HA 0.288 nan 4.420 nan 0.000 0.220 147 P C -0.575 176.724 177.300 -0.001 0.000 1.806 147 P CA -0.333 62.764 63.100 -0.005 0.000 0.976 147 P CB -0.533 31.162 31.700 -0.007 0.000 1.952 148 S N 0.080 115.781 115.700 0.002 0.000 2.566 148 S HA 0.373 4.843 4.470 -0.001 0.000 0.298 148 S C 0.886 175.488 174.600 0.003 0.000 1.083 148 S CA -0.780 57.422 58.200 0.004 0.000 0.978 148 S CB 1.086 64.291 63.200 0.008 0.000 1.073 148 S HN -0.164 nan 8.310 nan 0.000 0.491 149 L N 1.540 122.765 121.223 0.003 0.000 2.012 149 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 149 L C 2.644 179.517 176.870 0.005 0.000 1.073 149 L CA 2.013 56.855 54.840 0.003 0.000 0.748 149 L CB -2.071 39.989 42.059 0.003 0.000 0.891 149 L HN 0.806 nan 8.230 nan 0.000 0.431 150 Q N -1.055 118.750 119.800 0.008 0.000 2.050 150 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 150 Q C 2.518 178.526 176.000 0.013 0.000 0.980 150 Q CA 1.863 57.673 55.803 0.011 0.000 0.840 150 Q CB -0.662 28.084 28.738 0.015 0.000 0.898 150 Q HN 0.393 nan 8.270 nan 0.000 0.424 151 S N 0.004 115.711 115.700 0.013 0.000 2.370 151 S HA -0.121 4.349 4.470 -0.001 0.000 0.226 151 S C 1.718 176.323 174.600 0.008 0.000 1.033 151 S CA 0.819 59.027 58.200 0.014 0.000 1.011 151 S CB -0.298 62.910 63.200 0.013 0.000 0.852 151 S HN 0.422 nan 8.310 nan 0.000 0.457 152 L N 1.063 122.288 121.223 0.004 0.000 2.017 152 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 152 L C 2.827 179.697 176.870 -0.000 0.000 1.073 152 L CA 1.899 56.739 54.840 -0.001 0.000 0.745 152 L CB -0.547 41.510 42.059 -0.003 0.000 0.894 152 L HN 0.402 nan 8.230 nan 0.000 0.432 153 R N -0.230 120.271 120.500 0.002 0.000 2.081 153 R HA -0.232 4.107 4.340 -0.001 0.000 0.235 153 R C 2.414 178.717 176.300 0.005 0.000 1.131 153 R CA 1.722 57.823 56.100 0.002 0.000 0.960 153 R CB -0.165 30.137 30.300 0.004 0.000 0.856 153 R HN 0.267 nan 8.270 nan 0.000 0.436 154 R N -0.486 120.020 120.500 0.010 0.000 2.193 154 R HA 0.018 4.358 4.340 -0.001 0.000 0.213 154 R C 1.949 178.257 176.300 0.013 0.000 1.055 154 R CA 0.934 57.043 56.100 0.015 0.000 0.995 154 R CB 0.012 30.326 30.300 0.023 0.000 0.893 154 R HN 0.275 nan 8.270 nan 0.000 0.459 155 A N 0.074 122.899 122.820 0.008 0.000 1.872 155 A HA -0.017 4.303 4.320 -0.001 0.000 0.214 155 A C 2.262 179.845 177.584 -0.002 0.000 1.187 155 A CA 1.469 53.508 52.037 0.003 0.000 0.614 155 A CB -1.163 17.835 19.000 -0.003 0.000 0.826 155 A HN 0.489 nan 8.150 nan 0.000 0.442 156 G N -0.579 108.219 108.800 -0.004 0.000 2.513 156 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 156 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 156 G C 1.608 176.503 174.900 -0.008 0.000 1.160 156 G CA 1.248 46.343 45.100 -0.008 0.000 0.767 156 G HN 0.631 nan 8.290 nan 0.000 0.571 157 Q N -0.428 119.371 119.800 -0.003 0.000 2.030 157 Q HA 0.004 4.344 4.340 -0.001 0.000 0.204 157 Q C 2.592 178.593 176.000 0.001 0.000 0.986 157 Q CA 1.147 56.949 55.803 -0.002 0.000 0.843 157 Q CB -0.361 28.380 28.738 0.006 0.000 0.904 157 Q HN 0.449 nan 8.270 nan 0.000 0.420 158 L N 0.471 121.702 121.223 0.014 0.000 2.079 158 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 158 L C 2.038 178.923 176.870 0.025 0.000 1.081 158 L CA 1.189 56.047 54.840 0.029 0.000 0.752 158 L CB -0.086 41.989 42.059 0.026 0.000 0.896 158 L HN 0.342 nan 8.230 nan 0.000 0.433 159 L N -0.656 120.569 121.223 0.004 0.000 2.131 159 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 159 L C 2.607 179.464 176.870 -0.022 0.000 1.087 159 L CA 0.804 55.642 54.840 -0.002 0.000 0.767 159 L CB -0.452 41.600 42.059 -0.011 0.000 0.917 159 L HN 0.225 nan 8.230 nan 0.000 0.441 160 K N 0.459 120.839 120.400 -0.034 0.000 2.209 160 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 160 K C 2.119 178.656 176.600 -0.105 0.000 1.048 160 K CA 1.161 57.414 56.287 -0.058 0.000 0.940 160 K CB 0.024 32.495 32.500 -0.049 0.000 0.729 160 K HN 0.108 nan 8.250 nan 0.000 0.451 161 L N 1.087 122.246 121.223 -0.106 0.000 2.005 161 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 161 L C 2.222 178.848 176.870 -0.407 0.000 1.072 161 L CA 1.693 56.399 54.840 -0.223 0.000 0.744 161 L CB -0.921 41.084 42.059 -0.091 0.000 0.895 161 L HN 0.167 nan 8.230 nan 0.000 0.433 162 C N 0.134 119.392 119.300 -0.069 0.000 2.403 162 C HA -0.173 4.287 4.460 -0.001 0.000 0.277 162 C C 2.356 177.358 174.990 0.020 0.000 1.248 162 C CA 0.912 60.042 59.018 0.186 0.000 1.762 162 C CB -1.226 26.644 27.740 0.215 0.000 2.014 162 C HN 0.463 nan 8.230 nan 0.000 0.486 163 K N 0.411 120.767 120.400 -0.073 0.000 2.643 163 K HA -0.061 4.258 4.320 -0.001 0.000 0.193 163 K C 1.209 177.735 176.600 -0.124 0.000 1.027 163 K CA 0.602 56.849 56.287 -0.066 0.000 1.033 163 K CB -0.123 32.342 32.500 -0.058 0.000 0.827 163 K HN 0.584 nan 8.250 nan 0.000 0.500 164 E N -0.418 119.622 120.200 -0.267 0.000 2.715 164 E HA 0.144 4.493 4.350 -0.001 0.000 0.224 164 E C -0.686 175.722 176.600 -0.320 0.000 0.962 164 E CA -0.301 55.922 56.400 -0.295 0.000 1.145 164 E CB 0.476 29.972 29.700 -0.340 0.000 1.083 164 E HN 0.048 nan 8.360 nan 0.000 0.506 165 F N 1.501 121.427 119.950 -0.040 0.000 2.380 165 F HA 0.112 4.639 4.527 -0.001 0.000 0.325 165 F C 2.022 177.791 175.800 -0.051 0.000 1.136 165 F CA -0.337 57.634 58.000 -0.049 0.000 1.171 165 F CB 0.875 39.841 39.000 -0.056 0.000 1.230 165 F HN 0.028 nan 8.300 nan 0.000 0.554 166 E N 0.892 121.191 120.200 0.166 0.000 2.028 166 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 166 E C 0.436 177.056 176.600 0.034 0.000 0.988 166 E CA 1.055 57.489 56.400 0.056 0.000 0.799 166 E CB -0.293 29.416 29.700 0.017 0.000 0.755 166 E HN 0.249 nan 8.360 nan 0.000 0.447 167 K N 2.751 123.161 120.400 0.017 0.000 2.263 167 K HA 0.257 4.577 4.320 -0.001 0.000 0.282 167 K C -2.522 174.078 176.600 0.000 0.000 1.089 167 K CA -2.664 53.610 56.287 -0.021 0.000 0.907 167 K CB 1.070 33.523 32.500 -0.078 0.000 1.148 167 K HN -0.117 nan 8.250 nan 0.000 0.470 168 P HA -0.072 nan 4.420 nan 0.000 0.261 168 P C -0.333 176.958 177.300 -0.016 0.000 1.183 168 P CA -0.242 62.868 63.100 0.016 0.000 0.761 168 P CB 0.246 31.949 31.700 0.005 0.000 0.785 169 I N 2.728 123.286 120.570 -0.019 0.000 2.683 169 I HA -0.110 4.060 4.170 -0.001 0.000 0.286 169 I C 1.339 177.433 176.117 -0.039 0.000 1.175 169 I CA 0.904 62.174 61.300 -0.050 0.000 1.429 169 I CB 0.437 38.398 38.000 -0.065 0.000 1.371 169 I HN 0.338 nan 8.210 nan 0.000 0.569 170 S N 6.087 121.760 115.700 -0.045 0.000 2.351 170 S HA -0.146 4.324 4.470 -0.001 0.000 0.220 170 S C 0.878 175.458 174.600 -0.034 0.000 1.035 170 S CA 1.414 59.591 58.200 -0.037 0.000 1.031 170 S CB -0.209 62.967 63.200 -0.040 0.000 0.928 170 S HN 0.737 nan 8.310 nan 0.000 0.433 171 R N -0.351 120.123 120.500 -0.044 0.000 2.725 171 R HA 0.615 4.954 4.340 -0.001 0.000 0.277 171 R C -1.975 174.294 176.300 -0.051 0.000 0.987 171 R CA -0.471 55.606 56.100 -0.038 0.000 0.901 171 R CB 1.042 31.324 30.300 -0.029 0.000 1.207 171 R HN 0.139 nan 8.270 nan 0.000 0.463 172 I N 2.514 123.057 120.570 -0.046 0.000 2.474 172 I HA 0.365 4.535 4.170 -0.001 0.000 0.294 172 I C -0.418 175.666 176.117 -0.055 0.000 1.005 172 I CA -0.680 60.584 61.300 -0.060 0.000 1.113 172 I CB 2.124 40.092 38.000 -0.053 0.000 1.289 172 I HN 0.530 nan 8.210 nan 0.000 0.436 173 E N 6.022 126.179 120.200 -0.072 0.000 2.210 173 E HA 0.463 4.813 4.350 -0.001 0.000 0.266 173 E C -1.148 175.396 176.600 -0.094 0.000 0.883 173 E CA -0.881 55.474 56.400 -0.074 0.000 0.761 173 E CB 2.791 32.457 29.700 -0.058 0.000 1.156 173 E HN 0.308 nan 8.360 nan 0.000 0.412 174 I N 4.055 124.569 120.570 -0.093 0.000 2.304 174 I HA 0.256 4.425 4.170 -0.001 0.000 0.291 174 I C -0.105 175.936 176.117 -0.126 0.000 1.018 174 I CA -0.587 60.659 61.300 -0.090 0.000 1.260 174 I CB 0.263 38.221 38.000 -0.071 0.000 1.390 174 I HN 0.406 nan 8.210 nan 0.000 0.475 175 I N 7.232 127.734 120.570 -0.113 0.000 2.328 175 I HA 0.215 4.385 4.170 -0.001 0.000 0.287 175 I C -0.116 175.950 176.117 -0.086 0.000 1.012 175 I CA -0.834 60.378 61.300 -0.147 0.000 1.195 175 I CB 1.506 39.447 38.000 -0.098 0.000 1.350 175 I HN 0.329 nan 8.210 nan 0.000 0.464 176 L N 7.670 128.833 121.223 -0.099 0.000 2.295 176 L HA 0.349 4.688 4.340 -0.001 0.000 0.288 176 L C 0.104 176.946 176.870 -0.046 0.000 1.079 176 L CA 0.228 55.032 54.840 -0.060 0.000 0.830 176 L CB 0.024 42.047 42.059 -0.060 0.000 1.200 176 L HN 0.490 nan 8.230 nan 0.000 0.438 177 N N 3.372 122.060 118.700 -0.020 0.000 2.483 177 N HA 0.302 5.041 4.740 -0.001 0.000 0.269 177 N C -0.063 175.444 175.510 -0.004 0.000 1.209 177 N CA -0.081 52.966 53.050 -0.005 0.000 0.969 177 N CB 0.653 39.145 38.487 0.009 0.000 1.173 177 N HN 0.508 nan 8.380 nan 0.000 0.475 178 R N 0.125 120.626 120.500 0.001 0.000 3.516 178 R HA -0.233 4.107 4.340 -0.001 0.000 0.271 178 R C 0.786 177.083 176.300 -0.004 0.000 1.098 178 R CA 0.573 56.675 56.100 0.002 0.000 0.732 178 R CB -2.134 28.169 30.300 0.006 0.000 1.152 178 R HN 0.587 nan 8.270 nan 0.000 0.455 179 A N 1.269 124.083 122.820 -0.011 0.000 1.978 179 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 179 A C 1.692 179.269 177.584 -0.013 0.000 1.170 179 A CA 1.791 53.818 52.037 -0.018 0.000 0.636 179 A CB -0.192 18.791 19.000 -0.029 0.000 0.810 179 A HN 0.595 nan 8.150 nan 0.000 0.448 180 D N -0.236 120.160 120.400 -0.007 0.000 2.339 180 D HA 0.002 4.642 4.640 -0.001 0.000 0.217 180 D C 0.890 177.189 176.300 -0.002 0.000 1.050 180 D CA 0.758 54.755 54.000 -0.005 0.000 0.856 180 D CB -1.162 39.637 40.800 -0.002 0.000 0.922 180 D HN 0.433 nan 8.370 nan 0.000 0.518 184 R N 3.004 123.502 120.500 -0.003 0.000 2.426 184 R HA 0.278 4.617 4.340 -0.001 0.000 0.263 184 R C -0.010 176.288 176.300 -0.005 0.000 0.961 184 R CA -0.246 55.852 56.100 -0.004 0.000 1.086 184 R CB -0.285 30.014 30.300 -0.002 0.000 1.186 184 R HN 0.508 nan 8.270 nan 0.000 0.537 185 I N 2.574 123.141 120.570 -0.005 0.000 2.312 185 I HA 0.091 4.260 4.170 -0.001 0.000 0.290 185 I C 1.169 177.281 176.117 -0.009 0.000 1.008 185 I CA -0.647 60.649 61.300 -0.007 0.000 1.226 185 I CB 0.995 38.991 38.000 -0.006 0.000 1.371 185 I HN -0.024 nan 8.210 nan 0.000 0.468 186 T N 1.808 116.356 114.554 -0.010 0.000 2.816 186 T HA 0.231 4.580 4.350 -0.001 0.000 0.282 186 T C 1.320 176.011 174.700 -0.015 0.000 0.993 186 T CA -0.129 61.963 62.100 -0.012 0.000 0.994 186 T CB 1.117 69.978 68.868 -0.012 0.000 1.025 186 T HN 0.614 nan 8.240 nan 0.000 0.529 187 S N 0.492 116.181 115.700 -0.018 0.000 2.387 187 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 187 S C 1.367 175.954 174.600 -0.021 0.000 1.026 187 S CA 0.754 58.941 58.200 -0.022 0.000 0.972 187 S CB -0.583 62.601 63.200 -0.026 0.000 0.814 187 S HN 0.768 nan 8.310 nan 0.000 0.477 188 D N 1.780 122.169 120.400 -0.018 0.000 2.178 188 D HA -0.096 4.544 4.640 -0.001 0.000 0.201 188 D C 1.921 178.211 176.300 -0.016 0.000 0.980 188 D CA 1.350 55.340 54.000 -0.017 0.000 0.842 188 D CB -0.357 40.434 40.800 -0.015 0.000 0.948 188 D HN 0.743 nan 8.370 nan 0.000 0.472 189 E N 0.375 120.566 120.200 -0.014 0.000 2.072 189 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 189 E C 2.172 178.764 176.600 -0.014 0.000 0.985 189 E CA 0.648 57.040 56.400 -0.013 0.000 0.801 189 E CB -0.089 29.605 29.700 -0.011 0.000 0.750 189 E HN 0.213 nan 8.360 nan 0.000 0.452 190 I N 1.019 121.579 120.570 -0.016 0.000 2.179 190 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 190 I C 2.289 178.393 176.117 -0.020 0.000 1.088 190 I CA 1.537 62.826 61.300 -0.018 0.000 1.357 190 I CB -0.310 37.677 38.000 -0.022 0.000 1.051 190 I HN 0.173 nan 8.210 nan 0.000 0.409 191 E N 0.870 121.056 120.200 -0.022 0.000 2.106 191 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 191 E C 2.134 178.722 176.600 -0.020 0.000 0.984 191 E CA 0.913 57.298 56.400 -0.024 0.000 0.806 191 E CB -0.039 29.646 29.700 -0.025 0.000 0.750 191 E HN 0.422 nan 8.360 nan 0.000 0.458 192 K N 0.520 120.909 120.400 -0.018 0.000 2.032 192 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 192 K C 2.053 178.644 176.600 -0.016 0.000 1.048 192 K CA 1.281 57.558 56.287 -0.016 0.000 0.927 192 K CB -0.098 32.394 32.500 -0.014 0.000 0.712 192 K HN -0.011 nan 8.250 nan 0.000 0.441 193 V N 0.929 120.834 119.914 -0.015 0.000 3.141 193 V HA -0.113 4.007 4.120 -0.001 0.000 0.265 193 V C 1.733 177.817 176.094 -0.016 0.000 1.126 193 V CA 1.277 63.568 62.300 -0.014 0.000 1.141 193 V CB -0.255 31.561 31.823 -0.012 0.000 0.743 193 V HN 0.283 nan 8.190 nan 0.000 0.492 194 I N -0.655 119.904 120.570 -0.018 0.000 4.032 194 I HA 0.286 4.455 4.170 -0.001 0.000 0.313 194 I C 1.809 177.913 176.117 -0.021 0.000 1.272 194 I CA 0.921 62.209 61.300 -0.020 0.000 1.307 194 I CB 0.461 38.448 38.000 -0.023 0.000 1.155 194 I HN 0.392 nan 8.210 nan 0.000 0.431 195 G N 2.229 111.016 108.800 -0.021 0.000 2.148 195 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.254 195 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.254 195 G C 0.204 175.091 174.900 -0.022 0.000 0.981 195 G CA 0.080 45.167 45.100 -0.020 0.000 0.670 195 G HN 0.394 nan 8.290 nan 0.000 0.528 196 R N -0.599 119.887 120.500 -0.025 0.000 2.707 196 R HA 0.526 4.866 4.340 -0.001 0.000 0.272 196 R C -3.023 173.258 176.300 -0.032 0.000 1.011 196 R CA -2.004 54.079 56.100 -0.028 0.000 0.893 196 R CB 1.848 32.129 30.300 -0.031 0.000 1.233 196 R HN 0.042 nan 8.270 nan 0.000 0.464 197 P HA 0.193 nan 4.420 nan 0.000 0.274 197 P C -0.385 176.883 177.300 -0.053 0.000 1.246 197 P CA -0.423 62.652 63.100 -0.041 0.000 0.795 197 P CB 0.541 32.217 31.700 -0.040 0.000 1.006 198 I N 1.077 121.612 120.570 -0.058 0.000 2.517 198 I HA -0.056 4.114 4.170 -0.001 0.000 0.285 198 I C 1.466 177.524 176.117 -0.099 0.000 1.106 198 I CA 0.583 61.837 61.300 -0.077 0.000 1.402 198 I CB 0.333 38.290 38.000 -0.072 0.000 1.399 198 I HN 0.383 nan 8.210 nan 0.000 0.535 199 S N 4.360 119.983 115.700 -0.128 0.000 2.421 199 S HA 0.099 4.568 4.470 -0.001 0.000 0.224 199 S C 0.596 175.054 174.600 -0.236 0.000 1.035 199 S CA 0.241 58.348 58.200 -0.156 0.000 0.953 199 S CB 0.144 63.257 63.200 -0.145 0.000 0.810 199 S HN 0.531 nan 8.310 nan 0.000 0.497 200 K N 0.527 120.743 120.400 -0.307 0.000 2.469 200 K HA 0.594 4.913 4.320 -0.001 0.000 0.254 200 K C -1.506 174.927 176.600 -0.279 0.000 0.939 200 K CA -0.560 55.485 56.287 -0.403 0.000 0.812 200 K CB 2.039 34.038 32.500 -0.836 0.000 1.301 200 K HN 0.065 nan 8.250 nan 0.000 0.433 201 R N 3.384 123.757 120.500 -0.212 0.000 2.451 201 R HA 0.534 4.873 4.340 -0.001 0.000 0.307 201 R C -1.009 175.239 176.300 -0.088 0.000 0.965 201 R CA -0.435 55.590 56.100 -0.124 0.000 0.865 201 R CB 0.721 30.967 30.300 -0.091 0.000 1.174 201 R HN 0.570 nan 8.270 nan 0.000 0.455 202 I N 5.853 126.388 120.570 -0.059 0.000 2.433 202 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 202 I C -2.224 173.893 176.117 -0.001 0.000 1.001 202 I CA -2.591 58.701 61.300 -0.013 0.000 1.119 202 I CB 2.161 40.170 38.000 0.015 0.000 1.289 202 I HN 0.365 nan 8.210 nan 0.000 0.438 203 P HA 0.170 nan 4.420 nan 0.000 0.278 203 P C -1.375 175.933 177.300 0.015 0.000 1.258 203 P CA -0.691 62.415 63.100 0.010 0.000 0.811 203 P CB 0.585 32.293 31.700 0.014 0.000 1.063 204 Q N 0.955 120.762 119.800 0.012 0.000 2.261 204 Q HA 0.365 4.705 4.340 -0.001 0.000 0.252 204 Q C -1.050 174.960 176.000 0.017 0.000 0.915 204 Q CA -0.101 55.711 55.803 0.015 0.000 0.915 204 Q CB 0.506 29.252 28.738 0.012 0.000 1.204 204 Q HN 0.229 nan 8.270 nan 0.000 0.421 205 D N 2.716 123.128 120.400 0.020 0.000 2.445 205 D HA 0.025 4.665 4.640 -0.001 0.000 0.236 205 D C -0.006 176.307 176.300 0.022 0.000 1.315 205 D CA -0.096 53.916 54.000 0.020 0.000 0.924 205 D CB 0.639 41.452 40.800 0.021 0.000 1.447 205 D HN 0.856 nan 8.370 nan 0.000 0.532 206 E N 0.794 121.007 120.200 0.021 0.000 2.274 206 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 206 E C 0.412 177.023 176.600 0.019 0.000 0.996 206 E CA 0.416 56.830 56.400 0.023 0.000 0.840 206 E CB 0.283 29.996 29.700 0.021 0.000 0.772 206 E HN 0.136 nan 8.360 nan 0.000 0.491 207 D N 1.837 122.245 120.400 0.014 0.000 2.144 207 D HA -0.016 4.624 4.640 -0.001 0.000 0.199 207 D C 1.002 177.308 176.300 0.010 0.000 0.984 207 D CA 1.212 55.219 54.000 0.010 0.000 0.834 207 D CB -0.149 40.656 40.800 0.009 0.000 0.955 207 D HN 0.320 nan 8.370 nan 0.000 0.465 211 E N 0.868 121.063 120.200 -0.008 0.000 2.058 211 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 211 E C 1.714 178.299 176.600 -0.026 0.000 0.997 211 E CA 1.667 58.058 56.400 -0.015 0.000 0.801 211 E CB -0.419 29.275 29.700 -0.011 0.000 0.746 211 E HN 0.370 nan 8.360 nan 0.000 0.450 212 S N 0.484 116.169 115.700 -0.023 0.000 2.359 212 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 212 S C 2.111 176.677 174.600 -0.057 0.000 1.039 212 S CA 1.196 59.373 58.200 -0.039 0.000 1.042 212 S CB -0.218 62.972 63.200 -0.017 0.000 0.915 212 S HN 0.134 nan 8.310 nan 0.000 0.439 213 L N 1.069 122.257 121.223 -0.057 0.000 2.093 213 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 213 L C 2.438 179.260 176.870 -0.080 0.000 1.085 213 L CA 0.799 55.579 54.840 -0.099 0.000 0.755 213 L CB -0.491 41.497 42.059 -0.118 0.000 0.904 213 L HN 0.320 nan 8.230 nan 0.000 0.435 214 L N -0.564 120.627 121.223 -0.054 0.000 2.042 214 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 214 L C 2.601 179.444 176.870 -0.045 0.000 1.076 214 L CA 2.324 57.137 54.840 -0.045 0.000 0.749 214 L CB -1.557 40.483 42.059 -0.031 0.000 0.893 214 L HN 0.517 nan 8.230 nan 0.000 0.432 215 S N -1.491 114.181 115.700 -0.047 0.000 2.548 215 S HA 0.181 4.650 4.470 -0.001 0.000 0.215 215 S C 1.384 175.951 174.600 -0.055 0.000 0.976 215 S CA 0.366 58.539 58.200 -0.044 0.000 0.908 215 S CB 0.120 63.296 63.200 -0.039 0.000 0.781 215 S HN 0.532 nan 8.310 nan 0.000 0.519 216 G N 0.978 109.735 108.800 -0.072 0.000 2.272 216 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.280 216 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.280 216 G C -0.379 174.467 174.900 -0.090 0.000 1.067 216 G CA 0.221 45.272 45.100 -0.083 0.000 0.902 216 G HN 0.647 nan 8.290 nan 0.000 0.500 217 Q N -0.904 118.829 119.800 -0.111 0.000 2.456 217 Q HA 0.594 4.933 4.340 -0.001 0.000 0.284 217 Q C 0.121 175.984 176.000 -0.228 0.000 1.061 217 Q CA -0.497 55.206 55.803 -0.168 0.000 0.799 217 Q CB 1.839 30.490 28.738 -0.146 0.000 1.445 217 Q HN 0.502 nan 8.270 nan 0.000 0.411 218 S N 0.053 115.493 115.700 -0.434 0.000 2.558 218 S HA -0.039 4.430 4.470 -0.001 0.000 0.293 218 S C 1.023 175.437 174.600 -0.311 0.000 1.292 218 S CA -0.018 57.878 58.200 -0.506 0.000 1.063 218 S CB 0.840 63.291 63.200 -1.250 0.000 0.831 218 S HN 0.563 nan 8.310 nan 0.000 0.499 219 V N 6.840 126.661 119.914 -0.154 0.000 2.490 219 V HA -0.118 4.001 4.120 -0.001 0.000 0.250 219 V C 1.973 178.038 176.094 -0.049 0.000 1.061 219 V CA 2.063 64.322 62.300 -0.069 0.000 1.064 219 V CB -0.653 31.163 31.823 -0.012 0.000 0.670 219 V HN 0.893 nan 8.190 nan 0.000 0.461 220 L N -0.102 121.096 121.223 -0.042 0.000 2.079 220 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 220 L C 2.565 179.477 176.870 0.070 0.000 1.081 220 L CA 2.481 57.358 54.840 0.061 0.000 0.752 220 L CB -0.975 41.209 42.059 0.208 0.000 0.896 220 L HN 0.387 nan 8.230 nan 0.000 0.433 221 K N 0.371 120.761 120.400 -0.017 0.000 2.044 221 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 221 K C 2.068 178.663 176.600 -0.009 0.000 1.049 221 K CA 0.965 57.266 56.287 0.023 0.000 0.945 221 K CB 0.145 32.609 32.500 -0.060 0.000 0.724 221 K HN 0.025 nan 8.250 nan 0.000 0.440 222 V N 0.693 120.575 119.914 -0.053 0.000 2.453 222 V HA -0.064 4.055 4.120 -0.001 0.000 0.247 222 V C 0.950 177.038 176.094 -0.011 0.000 1.048 222 V CA 1.568 63.847 62.300 -0.034 0.000 1.049 222 V CB 0.239 32.032 31.823 -0.050 0.000 0.672 222 V HN 0.459 nan 8.190 nan 0.000 0.457 223 A N -0.133 122.684 122.820 -0.005 0.000 3.317 223 A HA 0.495 4.815 4.320 -0.001 0.000 0.307 223 A C -1.529 176.067 177.584 0.020 0.000 1.003 223 A CA -0.669 51.372 52.037 0.007 0.000 0.882 223 A CB 0.368 19.371 19.000 0.006 0.000 1.136 223 A HN 0.289 nan 8.150 nan 0.000 0.488 224 P HA -0.118 nan 4.420 nan 0.000 0.226 224 P C 0.676 177.997 177.300 0.035 0.000 1.153 224 P CA 1.053 64.177 63.100 0.039 0.000 0.777 224 P CB 0.316 32.041 31.700 0.042 0.000 0.794 225 K N -0.070 120.346 120.400 0.028 0.000 2.444 225 K HA 0.124 4.443 4.320 -0.001 0.000 0.193 225 K C 1.049 177.664 176.600 0.025 0.000 1.024 225 K CA 0.019 56.321 56.287 0.026 0.000 1.077 225 K CB -0.309 32.203 32.500 0.020 0.000 0.833 225 K HN 0.081 nan 8.250 nan 0.000 0.517 226 S N 0.544 116.260 115.700 0.027 0.000 2.576 226 S HA 0.021 4.490 4.470 -0.001 0.000 0.276 226 S C 1.228 175.848 174.600 0.033 0.000 1.339 226 S CA -0.208 58.008 58.200 0.027 0.000 1.039 226 S CB 1.283 64.499 63.200 0.026 0.000 0.902 226 S HN 0.112 nan 8.310 nan 0.000 0.516 227 Q N 2.539 122.357 119.800 0.030 0.000 2.167 227 Q HA 0.043 4.383 4.340 -0.001 0.000 0.202 227 Q C 1.811 177.838 176.000 0.044 0.000 0.970 227 Q CA 1.332 57.156 55.803 0.034 0.000 0.855 227 Q CB -0.307 28.447 28.738 0.026 0.000 0.911 227 Q HN 0.825 nan 8.270 nan 0.000 0.438 228 L N -0.577 120.671 121.223 0.042 0.000 1.970 228 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 228 L C 1.950 178.862 176.870 0.069 0.000 1.071 228 L CA 1.879 56.750 54.840 0.051 0.000 0.751 228 L CB -0.440 41.643 42.059 0.040 0.000 0.889 228 L HN 0.256 nan 8.230 nan 0.000 0.432 229 S N -0.199 115.537 115.700 0.060 0.000 2.368 229 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 229 S C 1.781 176.432 174.600 0.085 0.000 1.030 229 S CA 1.484 59.726 58.200 0.070 0.000 0.999 229 S CB -0.255 62.979 63.200 0.056 0.000 0.844 229 S HN 0.394 nan 8.310 nan 0.000 0.459 230 K N 0.767 121.211 120.400 0.074 0.000 2.063 230 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 230 K C 2.321 178.985 176.600 0.106 0.000 1.048 230 K CA 1.616 57.951 56.287 0.079 0.000 0.928 230 K CB -0.500 32.037 32.500 0.061 0.000 0.713 230 K HN 0.302 nan 8.250 nan 0.000 0.442 231 T N 1.640 116.259 114.554 0.109 0.000 2.777 231 T HA -0.061 4.289 4.350 -0.001 0.000 0.266 231 T C 1.938 176.778 174.700 0.234 0.000 1.040 231 T CA 1.025 63.208 62.100 0.138 0.000 1.141 231 T CB -0.150 68.778 68.868 0.101 0.000 0.868 231 T HN 0.125 nan 8.240 nan 0.000 0.444 232 I N 0.810 121.522 120.570 0.237 0.000 2.179 232 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 232 I C 2.490 178.747 176.117 0.234 0.000 1.088 232 I CA 0.837 62.328 61.300 0.318 0.000 1.357 232 I CB -0.539 37.597 38.000 0.228 0.000 1.051 232 I HN 0.067 nan 8.210 nan 0.000 0.409 233 V N 0.821 120.821 119.914 0.143 0.000 2.282 233 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 233 V C 2.324 178.495 176.094 0.128 0.000 1.057 233 V CA 2.327 64.677 62.300 0.083 0.000 1.032 233 V CB -0.642 31.222 31.823 0.069 0.000 0.645 233 V HN 0.499 nan 8.190 nan 0.000 0.447 234 D N -1.481 119.040 120.400 0.202 0.000 2.144 234 D HA -0.212 4.428 4.640 -0.001 0.000 0.199 234 D C 1.896 178.460 176.300 0.441 0.000 0.984 234 D CA 1.184 55.355 54.000 0.284 0.000 0.834 234 D CB -0.134 40.798 40.800 0.220 0.000 0.955 234 D HN 0.611 nan 8.370 nan 0.000 0.465 235 W N 1.931 123.340 121.300 0.182 0.000 2.379 235 W HA 0.048 4.708 4.660 -0.001 0.000 0.307 235 W C 2.050 178.697 176.519 0.212 0.000 1.200 235 W CA 2.023 59.493 57.345 0.208 0.000 1.297 235 W CB -0.987 28.588 29.460 0.191 0.000 1.140 235 W HN -0.019 nan 8.180 nan 0.000 0.507 236 A N 0.358 123.240 122.820 0.103 0.000 2.121 236 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 236 A C 2.104 179.613 177.584 -0.125 0.000 1.154 236 A CA 1.449 53.354 52.037 -0.220 0.000 0.679 236 A CB -0.864 17.837 19.000 -0.499 0.000 0.795 236 A HN 0.380 nan 8.150 nan 0.000 0.458 237 L N -1.665 119.525 121.223 -0.056 0.000 2.492 237 L HA 0.030 4.370 4.340 -0.001 0.000 0.223 237 L C 0.240 176.815 176.870 -0.492 0.000 1.132 237 L CA 0.472 55.144 54.840 -0.280 0.000 0.850 237 L CB -0.131 41.721 42.059 -0.345 0.000 0.966 237 L HN 0.490 nan 8.230 nan 0.000 0.454 238 H N -1.263 117.901 119.070 0.155 0.000 2.511 238 H HA 0.237 4.792 4.556 -0.001 0.000 0.228 238 H C 0.766 176.245 175.328 0.251 0.000 1.424 238 H CA -0.241 55.911 56.048 0.174 0.000 1.321 238 H CB 0.298 30.152 29.762 0.154 0.000 1.720 238 H HN -0.019 nan 8.280 nan 0.000 0.512 239 L N -0.264 121.139 121.223 0.299 0.000 2.217 239 L HA -0.037 4.303 4.340 -0.001 0.000 0.211 239 L C 0.347 177.392 176.870 0.291 0.000 1.107 239 L CA 0.245 55.301 54.840 0.360 0.000 0.783 239 L CB -0.274 41.986 42.059 0.334 0.000 0.919 239 L HN 0.518 nan 8.230 nan 0.000 0.442 240 N N 0.000 118.835 118.700 0.224 0.000 1.763 240 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 240 N CA 0.000 53.151 53.050 0.167 0.000 0.885 240 N CB 0.000 38.579 38.487 0.153 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667