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 2ddz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNSMELLIIK ERRIDYDGSA IRSHWAYRNF GILGDSLVVF RGKCNVKVEE DATA SEQUENCE MVDIEDLRLR KEIKGDDMVH YILELFWHPD ILLASSLQKL LIARLVELLW DATA SEQUENCE NYGIEASRRG DDIYVNGRKL SISIATVSPV SIKIHIGLNV KTVGVPPGVD DATA SEQUENCE AIGLEELGID PTEFMERSAK ALVEEIEKVR KDSLKVRWVT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 N N 0.463 119.178 118.700 0.025 0.000 2.082 2 N HA -0.022 4.716 4.740 -0.005 0.000 0.189 2 N C 0.034 175.573 175.510 0.049 0.000 1.136 2 N CA 1.046 54.116 53.050 0.034 0.000 0.931 2 N CB -0.544 37.961 38.487 0.029 0.000 0.922 2 N HN 0.482 nan 8.380 nan 0.000 0.453 3 S N -0.911 114.823 115.700 0.056 0.000 2.753 3 S HA 0.695 5.162 4.470 -0.005 0.000 0.302 3 S C 0.014 174.671 174.600 0.095 0.000 1.104 3 S CA -0.642 57.599 58.200 0.069 0.000 0.968 3 S CB 2.113 65.346 63.200 0.055 0.000 1.278 3 S HN 0.508 nan 8.310 nan 0.000 0.549 4 M N 0.633 120.287 119.600 0.091 0.000 2.644 4 M HA 0.430 4.907 4.480 -0.005 0.000 0.273 4 M C -2.074 174.277 176.300 0.086 0.000 1.253 4 M CA -0.488 54.876 55.300 0.106 0.000 0.852 4 M CB 1.855 34.527 32.600 0.119 0.000 1.708 4 M HN 0.423 nan 8.290 nan 0.000 0.471 5 E N 2.262 122.518 120.200 0.093 0.000 2.204 5 E HA 0.574 4.921 4.350 -0.005 0.000 0.276 5 E C -1.649 174.997 176.600 0.077 0.000 0.974 5 E CA -0.561 55.888 56.400 0.082 0.000 0.815 5 E CB 2.291 32.048 29.700 0.096 0.000 1.119 5 E HN 0.563 nan 8.360 nan 0.000 0.393 6 L N 3.653 124.909 121.223 0.056 0.000 2.408 6 L HA 0.515 4.852 4.340 -0.005 0.000 0.268 6 L C -1.939 174.939 176.870 0.014 0.000 0.986 6 L CA -0.868 53.998 54.840 0.044 0.000 0.820 6 L CB 1.783 43.865 42.059 0.038 0.000 1.303 6 L HN 0.380 nan 8.230 nan 0.000 0.411 7 L N 6.085 127.303 121.223 -0.008 0.000 2.482 7 L HA 0.633 4.970 4.340 -0.005 0.000 0.269 7 L C -1.735 175.089 176.870 -0.078 0.000 0.967 7 L CA -0.247 54.550 54.840 -0.073 0.000 0.851 7 L CB 1.629 43.586 42.059 -0.169 0.000 1.242 7 L HN 0.441 nan 8.230 nan 0.000 0.404 8 I N 6.444 126.976 120.570 -0.062 0.000 2.330 8 I HA 0.329 4.496 4.170 -0.005 0.000 0.289 8 I C 0.105 176.190 176.117 -0.054 0.000 1.001 8 I CA -0.375 60.899 61.300 -0.043 0.000 1.193 8 I CB 1.416 39.399 38.000 -0.029 0.000 1.345 8 I HN 0.560 nan 8.210 nan 0.000 0.461 9 I N 7.272 127.819 120.570 -0.038 0.000 2.278 9 I HA 0.114 4.281 4.170 -0.005 0.000 0.296 9 I C 1.171 177.302 176.117 0.025 0.000 1.121 9 I CA 0.008 61.289 61.300 -0.031 0.000 1.267 9 I CB 0.287 38.267 38.000 -0.034 0.000 1.447 9 I HN 0.551 nan 8.210 nan 0.000 0.509 10 K N 4.208 124.614 120.400 0.009 0.000 2.276 10 K HA -0.034 4.283 4.320 -0.005 0.000 0.198 10 K C 1.809 178.425 176.600 0.026 0.000 1.052 10 K CA 0.240 56.539 56.287 0.020 0.000 0.984 10 K CB 0.182 32.688 32.500 0.010 0.000 0.836 10 K HN 0.546 nan 8.250 nan 0.000 0.490 11 E N 2.696 122.909 120.200 0.022 0.000 2.153 11 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 11 E C 0.710 177.333 176.600 0.038 0.000 0.988 11 E CA 1.051 57.466 56.400 0.026 0.000 0.811 11 E CB -0.045 29.668 29.700 0.020 0.000 0.746 11 E HN 0.372 nan 8.360 nan 0.000 0.466 12 R N -1.000 119.530 120.500 0.052 0.000 2.962 12 R HA 0.635 4.973 4.340 -0.005 0.000 0.256 12 R C -0.361 175.998 176.300 0.100 0.000 1.199 12 R CA -1.040 55.100 56.100 0.067 0.000 1.012 12 R CB 1.111 31.451 30.300 0.065 0.000 1.289 12 R HN -0.233 nan 8.270 nan 0.000 0.462 13 R N 0.228 120.797 120.500 0.115 0.000 2.664 13 R HA 0.538 4.875 4.340 -0.005 0.000 0.286 13 R C -0.779 175.638 176.300 0.196 0.000 0.967 13 R CA -0.986 55.214 56.100 0.167 0.000 0.933 13 R CB 1.583 31.967 30.300 0.140 0.000 1.146 13 R HN 0.376 nan 8.270 nan 0.000 0.468 14 I N 2.120 122.878 120.570 0.312 0.000 2.499 14 I HA 0.225 4.393 4.170 -0.005 0.000 0.288 14 I C -0.580 175.784 176.117 0.412 0.000 1.048 14 I CA -0.832 60.638 61.300 0.282 0.000 1.062 14 I CB 1.916 39.989 38.000 0.120 0.000 1.238 14 I HN 0.448 nan 8.210 nan 0.000 0.426 15 D N 4.626 125.184 120.400 0.264 0.000 2.255 15 D HA 0.143 4.780 4.640 -0.005 0.000 0.249 15 D C -0.673 175.751 176.300 0.206 0.000 1.078 15 D CA 0.019 54.165 54.000 0.242 0.000 0.896 15 D CB 1.730 42.613 40.800 0.139 0.000 1.194 15 D HN 0.327 nan 8.370 nan 0.000 0.429 16 Y N 2.591 122.854 120.300 -0.062 0.000 2.404 16 Y HA 0.126 4.673 4.550 -0.005 0.000 0.344 16 Y C 0.436 176.237 175.900 -0.165 0.000 0.970 16 Y CA -0.792 57.155 58.100 -0.254 0.000 1.180 16 Y CB 0.651 38.606 38.460 -0.842 0.000 1.138 16 Y HN 0.228 nan 8.280 nan 0.000 0.510 17 D N 2.885 122.949 120.400 -0.560 0.000 2.462 17 D HA 0.212 4.849 4.640 -0.005 0.000 0.221 17 D C 1.434 177.316 176.300 -0.697 0.000 1.173 17 D CA 0.445 54.162 54.000 -0.473 0.000 0.831 17 D CB 0.168 40.827 40.800 -0.235 0.000 1.001 17 D HN 0.854 nan 8.370 nan 0.000 0.499 18 G N 1.182 109.119 108.800 -1.438 0.000 2.268 18 G HA2 -0.395 3.563 3.960 -0.005 0.000 0.240 18 G HA3 -0.395 3.563 3.960 -0.005 0.000 0.240 18 G C 1.240 175.787 174.900 -0.589 0.000 1.010 18 G CA 0.653 45.073 45.100 -1.133 0.000 0.618 18 G HN 0.658 nan 8.290 nan 0.000 0.516 19 S N 0.715 116.147 115.700 -0.448 0.000 2.547 19 S HA 0.428 4.895 4.470 -0.005 0.000 0.235 19 S C 2.277 176.693 174.600 -0.308 0.000 0.980 19 S CA 1.285 59.334 58.200 -0.252 0.000 0.941 19 S CB -0.057 63.058 63.200 -0.141 0.000 0.763 19 S HN 1.752 nan 8.310 nan 0.000 0.532 20 A N 0.896 123.404 122.820 -0.519 0.000 2.206 20 A HA 0.296 4.613 4.320 -0.005 0.000 0.211 20 A C 1.842 179.085 177.584 -0.569 0.000 1.158 20 A CA 0.434 51.763 52.037 -1.180 0.000 0.761 20 A CB -0.586 17.553 19.000 -1.435 0.000 0.801 20 A HN 0.529 nan 8.150 nan 0.000 0.473 21 I N -0.103 120.349 120.570 -0.197 0.000 2.830 21 I HA -0.032 4.136 4.170 -0.005 0.000 0.263 21 I C 1.150 177.253 176.117 -0.024 0.000 1.230 21 I CA 0.126 61.395 61.300 -0.051 0.000 1.480 21 I CB -0.244 37.755 38.000 -0.003 0.000 1.095 21 I HN 0.194 nan 8.210 nan 0.000 0.455 22 R N 0.793 121.284 120.500 -0.015 0.000 2.784 22 R HA 0.146 4.483 4.340 -0.005 0.000 0.266 22 R C 0.781 177.158 176.300 0.130 0.000 1.044 22 R CA 0.407 56.544 56.100 0.061 0.000 1.151 22 R CB 0.016 30.371 30.300 0.092 0.000 1.037 22 R HN 0.358 nan 8.270 nan 0.000 0.478 23 S N 1.277 117.044 115.700 0.113 0.000 2.562 23 S HA -0.000 4.467 4.470 -0.005 0.000 0.281 23 S C 0.378 175.150 174.600 0.286 0.000 1.333 23 S CA -0.419 57.841 58.200 0.100 0.000 1.052 23 S CB 0.502 63.743 63.200 0.068 0.000 0.884 23 S HN 0.871 nan 8.310 nan 0.000 0.506 24 H N -0.889 118.345 119.070 0.274 0.000 3.080 24 H HA -0.168 4.385 4.556 -0.005 0.000 0.254 24 H C 0.511 176.021 175.328 0.302 0.000 1.179 24 H CA 1.161 57.420 56.048 0.353 0.000 1.144 24 H CB -1.732 28.222 29.762 0.319 0.000 1.261 24 H HN 0.933 nan 8.280 nan 0.000 0.333 25 W N 1.456 122.875 121.300 0.197 0.000 2.333 25 W HA -0.124 4.533 4.660 -0.005 0.000 0.316 25 W C 2.583 179.167 176.519 0.109 0.000 1.215 25 W CA 3.058 60.471 57.345 0.113 0.000 1.278 25 W CB -0.625 28.895 29.460 0.101 0.000 1.154 25 W HN 0.282 nan 8.180 nan 0.000 0.486 26 A N -0.896 122.046 122.820 0.203 0.000 1.908 26 A HA -0.277 4.041 4.320 -0.005 0.000 0.218 26 A C 1.932 179.568 177.584 0.086 0.000 1.181 26 A CA 1.889 53.995 52.037 0.114 0.000 0.627 26 A CB -1.592 17.622 19.000 0.357 0.000 0.818 26 A HN 0.586 nan 8.150 nan 0.000 0.445 27 Y N 0.058 120.407 120.300 0.080 0.000 2.263 27 Y HA -0.043 4.504 4.550 -0.004 0.000 0.292 27 Y C 2.459 178.324 175.900 -0.058 0.000 1.130 27 Y CA 1.530 59.668 58.100 0.063 0.000 1.179 27 Y CB -0.310 38.262 38.460 0.187 0.000 0.998 27 Y HN 0.236 nan 8.280 nan 0.000 0.532 28 R N -0.165 120.217 120.500 -0.198 0.000 2.075 28 R HA -0.144 4.193 4.340 -0.005 0.000 0.232 28 R C 1.613 177.621 176.300 -0.486 0.000 1.126 28 R CA 1.874 57.772 56.100 -0.336 0.000 0.963 28 R CB -0.192 30.007 30.300 -0.168 0.000 0.858 28 R HN 0.412 nan 8.270 nan 0.000 0.435 29 N N -1.165 117.103 118.700 -0.720 0.000 2.387 29 N HA -0.006 4.732 4.740 -0.005 0.000 0.176 29 N C 0.509 175.387 175.510 -1.053 0.000 1.022 29 N CA 0.827 53.241 53.050 -1.059 0.000 0.883 29 N CB 0.280 37.728 38.487 -1.731 0.000 1.019 29 N HN 0.069 nan 8.380 nan 0.000 0.435 30 F N -1.133 118.612 119.950 -0.342 0.000 2.682 30 F HA 0.441 4.965 4.527 -0.005 0.000 0.308 30 F C 1.515 177.228 175.800 -0.145 0.000 1.093 30 F CA -0.256 57.609 58.000 -0.225 0.000 1.244 30 F CB 0.205 39.075 39.000 -0.216 0.000 1.052 30 F HN -0.020 nan 8.300 nan 0.000 0.573 31 G N 1.517 110.263 108.800 -0.089 0.000 2.168 31 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.257 31 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.257 31 G C 0.210 175.247 174.900 0.229 0.000 0.997 31 G CA 0.039 45.101 45.100 -0.064 0.000 0.708 31 G HN 0.357 nan 8.290 nan 0.000 0.520 32 I N 0.708 121.448 120.570 0.282 0.000 2.322 32 I HA 0.365 4.532 4.170 -0.005 0.000 0.292 32 I C 0.623 176.948 176.117 0.346 0.000 1.060 32 I CA -0.788 60.675 61.300 0.272 0.000 1.309 32 I CB 0.940 39.067 38.000 0.212 0.000 1.415 32 I HN 0.118 nan 8.210 nan 0.000 0.492 33 L N 7.291 128.632 121.223 0.197 0.000 2.350 33 L HA 0.755 5.092 4.340 -0.005 0.000 0.275 33 L C 0.656 177.486 176.870 -0.067 0.000 1.099 33 L CA 0.813 55.604 54.840 -0.082 0.000 0.808 33 L CB 0.945 42.883 42.059 -0.202 0.000 1.149 33 L HN 0.835 nan 8.230 nan 0.000 0.442 34 G N 3.514 112.186 108.800 -0.214 0.000 2.642 34 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.231 34 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.231 34 G C -0.824 174.238 174.900 0.270 0.000 1.338 34 G CA -0.275 44.744 45.100 -0.135 0.000 0.883 34 G HN 0.781 nan 8.290 nan 0.000 0.570 35 D N 1.002 121.591 120.400 0.314 0.000 2.533 35 D HA 0.457 5.094 4.640 -0.005 0.000 0.236 35 D C 0.881 177.294 176.300 0.188 0.000 1.137 35 D CA 1.511 55.675 54.000 0.273 0.000 0.867 35 D CB 0.897 41.840 40.800 0.238 0.000 1.170 35 D HN 1.239 nan 8.370 nan 0.000 0.474 36 S N 1.293 117.085 115.700 0.153 0.000 2.565 36 S HA 0.632 5.100 4.470 -0.005 0.000 0.269 36 S C -1.522 173.154 174.600 0.126 0.000 1.153 36 S CA -1.117 57.170 58.200 0.145 0.000 0.835 36 S CB 1.600 64.914 63.200 0.191 0.000 1.122 36 S HN 0.252 nan 8.310 nan 0.000 0.462 37 L N 1.735 123.034 121.223 0.128 0.000 2.406 37 L HA 0.822 5.159 4.340 -0.005 0.000 0.272 37 L C -1.683 175.278 176.870 0.153 0.000 0.980 37 L CA -0.456 54.468 54.840 0.141 0.000 0.831 37 L CB 1.772 43.898 42.059 0.111 0.000 1.253 37 L HN 0.713 nan 8.230 nan 0.000 0.406 38 V N 5.791 125.842 119.914 0.230 0.000 2.409 38 V HA 0.599 4.716 4.120 -0.005 0.000 0.291 38 V C -0.491 175.779 176.094 0.294 0.000 1.020 38 V CA -0.651 61.783 62.300 0.223 0.000 0.848 38 V CB 1.828 33.862 31.823 0.352 0.000 0.990 38 V HN 0.525 nan 8.190 nan 0.000 0.430 39 V N 6.551 126.558 119.914 0.155 0.000 2.417 39 V HA 0.715 4.832 4.120 -0.005 0.000 0.291 39 V C -0.421 175.781 176.094 0.180 0.000 1.024 39 V CA -0.426 61.882 62.300 0.014 0.000 0.861 39 V CB 1.209 32.915 31.823 -0.196 0.000 0.985 39 V HN 0.822 nan 8.190 nan 0.000 0.436 40 F N 2.273 122.167 119.950 -0.092 0.000 2.754 40 F HA 0.854 5.378 4.527 -0.005 0.000 0.320 40 F C -0.709 175.103 175.800 0.020 0.000 1.156 40 F CA -1.655 56.344 58.000 -0.002 0.000 0.950 40 F CB 1.770 40.837 39.000 0.110 0.000 1.388 40 F HN 0.409 nan 8.300 nan 0.000 0.485 41 R N 0.176 120.792 120.500 0.195 0.000 2.744 41 R HA 0.788 5.126 4.340 -0.005 0.000 0.279 41 R C -0.718 175.732 176.300 0.250 0.000 0.977 41 R CA -0.391 55.754 56.100 0.075 0.000 0.906 41 R CB 2.072 32.385 30.300 0.022 0.000 1.197 41 R HN 1.437 nan 8.270 nan 0.000 0.463 42 G N 1.962 110.889 108.800 0.212 0.000 2.323 42 G HA2 0.096 4.053 3.960 -0.005 0.000 0.291 42 G HA3 0.096 4.053 3.960 -0.005 0.000 0.291 42 G C -1.613 173.444 174.900 0.262 0.000 1.278 42 G CA -0.941 44.315 45.100 0.260 0.000 0.860 42 G HN 0.452 nan 8.290 nan 0.000 0.504 43 K N -1.298 119.245 120.400 0.238 0.000 2.138 43 K HA 0.541 4.858 4.320 -0.005 0.000 0.251 43 K C -0.733 176.043 176.600 0.294 0.000 1.015 43 K CA -0.234 56.173 56.287 0.201 0.000 0.917 43 K CB 1.639 34.214 32.500 0.125 0.000 1.021 43 K HN 0.540 nan 8.250 nan 0.000 0.485 44 C N 2.527 121.966 119.300 0.231 0.000 2.356 44 C HA 0.425 4.882 4.460 -0.005 0.000 0.324 44 C C -1.287 173.775 174.990 0.120 0.000 1.167 44 C CA -0.541 58.633 59.018 0.259 0.000 1.420 44 C CB -0.877 27.069 27.740 0.343 0.000 2.036 44 C HN 0.835 nan 8.230 nan 0.000 0.435 45 N N 4.617 123.343 118.700 0.043 0.000 2.640 45 N HA 0.326 5.064 4.740 -0.005 0.000 0.262 45 N C -1.066 174.394 175.510 -0.084 0.000 1.174 45 N CA -0.244 52.802 53.050 -0.007 0.000 0.791 45 N CB 1.368 39.853 38.487 -0.004 0.000 1.279 45 N HN 0.448 nan 8.380 nan 0.000 0.535 46 V N 3.560 123.418 119.914 -0.093 0.000 2.470 46 V HA 0.163 4.280 4.120 -0.005 0.000 0.276 46 V C 0.807 176.826 176.094 -0.124 0.000 1.040 46 V CA -0.276 61.921 62.300 -0.171 0.000 1.008 46 V CB 0.142 31.885 31.823 -0.132 0.000 0.990 46 V HN 0.400 nan 8.190 nan 0.000 0.477 47 K N 3.396 123.708 120.400 -0.147 0.000 2.401 47 K HA 0.167 4.484 4.320 -0.005 0.000 0.278 47 K C 1.040 177.590 176.600 -0.085 0.000 1.018 47 K CA -0.408 55.819 56.287 -0.101 0.000 0.981 47 K CB 1.247 33.685 32.500 -0.103 0.000 0.933 47 K HN 0.440 nan 8.250 nan 0.000 0.477 48 V N 2.978 122.858 119.914 -0.057 0.000 2.453 48 V HA -0.259 3.859 4.120 -0.005 0.000 0.252 48 V C 2.166 178.233 176.094 -0.045 0.000 1.068 48 V CA 1.988 64.261 62.300 -0.044 0.000 1.070 48 V CB -0.676 31.128 31.823 -0.031 0.000 0.664 48 V HN 0.844 nan 8.190 nan 0.000 0.461 49 E N -0.335 119.835 120.200 -0.050 0.000 2.482 49 E HA -0.140 4.208 4.350 -0.005 0.000 0.196 49 E C 1.245 177.811 176.600 -0.057 0.000 1.047 49 E CA 0.663 57.036 56.400 -0.045 0.000 0.869 49 E CB -0.049 29.627 29.700 -0.040 0.000 0.836 49 E HN 0.591 nan 8.360 nan 0.000 0.520 50 E N 0.395 120.546 120.200 -0.081 0.000 2.489 50 E HA 0.210 4.557 4.350 -0.005 0.000 0.204 50 E C 0.498 177.040 176.600 -0.097 0.000 1.006 50 E CA -0.146 56.190 56.400 -0.107 0.000 0.936 50 E CB 0.298 29.893 29.700 -0.174 0.000 1.002 50 E HN 0.309 nan 8.360 nan 0.000 0.488 51 M N 1.186 120.743 119.600 -0.072 0.000 2.238 51 M HA -0.002 4.476 4.480 -0.005 0.000 0.350 51 M C 1.254 177.537 176.300 -0.028 0.000 1.321 51 M CA 0.018 55.290 55.300 -0.047 0.000 1.097 51 M CB 1.217 33.798 32.600 -0.032 0.000 1.713 51 M HN -0.206 nan 8.290 nan 0.000 0.455 52 V N 0.406 120.313 119.914 -0.013 0.000 2.795 52 V HA -0.033 4.085 4.120 -0.005 0.000 0.243 52 V C 0.689 176.785 176.094 0.003 0.000 1.069 52 V CA 0.834 63.132 62.300 -0.004 0.000 1.089 52 V CB -0.023 31.804 31.823 0.006 0.000 0.756 52 V HN 0.782 nan 8.190 nan 0.000 0.471 53 D N 1.178 121.585 120.400 0.010 0.000 2.342 53 D HA 0.049 4.686 4.640 -0.005 0.000 0.260 53 D C 1.187 177.491 176.300 0.006 0.000 1.278 53 D CA 0.025 54.032 54.000 0.012 0.000 0.910 53 D CB 0.793 41.605 40.800 0.020 0.000 1.079 53 D HN -0.003 nan 8.370 nan 0.000 0.496 54 I N 3.334 123.907 120.570 0.004 0.000 2.335 54 I HA -0.228 3.939 4.170 -0.005 0.000 0.251 54 I C 2.096 178.215 176.117 0.004 0.000 1.129 54 I CA 1.017 62.318 61.300 0.002 0.000 1.402 54 I CB -0.748 37.254 38.000 0.002 0.000 1.069 54 I HN 0.608 nan 8.210 nan 0.000 0.424 55 E N 0.804 121.008 120.200 0.007 0.000 2.110 55 E HA -0.242 4.105 4.350 -0.005 0.000 0.193 55 E C 1.564 178.170 176.600 0.009 0.000 0.988 55 E CA 1.300 57.705 56.400 0.009 0.000 0.804 55 E CB 0.147 29.854 29.700 0.012 0.000 0.745 55 E HN 0.386 nan 8.360 nan 0.000 0.458 56 D N 0.414 120.820 120.400 0.010 0.000 2.144 56 D HA -0.130 4.507 4.640 -0.005 0.000 0.200 56 D C 2.061 178.363 176.300 0.004 0.000 0.978 56 D CA 0.703 54.708 54.000 0.009 0.000 0.833 56 D CB -0.116 40.690 40.800 0.011 0.000 0.961 56 D HN 0.267 nan 8.370 nan 0.000 0.470 57 L N 0.251 121.475 121.223 0.001 0.000 2.017 57 L HA -0.117 4.221 4.340 -0.005 0.000 0.208 57 L C 2.594 179.463 176.870 -0.001 0.000 1.073 57 L CA 1.127 55.965 54.840 -0.003 0.000 0.745 57 L CB -0.235 41.822 42.059 -0.005 0.000 0.894 57 L HN -0.075 nan 8.230 nan 0.000 0.432 58 R N 0.053 120.553 120.500 0.001 0.000 2.081 58 R HA -0.106 4.231 4.340 -0.005 0.000 0.235 58 R C 2.112 178.414 176.300 0.002 0.000 1.131 58 R CA 1.185 57.286 56.100 0.002 0.000 0.960 58 R CB -0.311 29.991 30.300 0.003 0.000 0.856 58 R HN 0.313 nan 8.270 nan 0.000 0.436 59 L N 0.361 121.586 121.223 0.004 0.000 2.610 59 L HA 0.092 4.429 4.340 -0.005 0.000 0.232 59 L C 0.194 177.066 176.870 0.004 0.000 1.149 59 L CA 0.165 55.008 54.840 0.005 0.000 0.872 59 L CB -0.201 41.863 42.059 0.008 0.000 0.992 59 L HN 0.193 nan 8.230 nan 0.000 0.447 60 R N 0.707 121.208 120.500 0.002 0.000 3.333 60 R HA -0.159 4.178 4.340 -0.005 0.000 0.256 60 R C -0.193 176.107 176.300 0.001 0.000 1.010 60 R CA 0.527 56.627 56.100 -0.000 0.000 0.680 60 R CB -1.629 28.671 30.300 -0.001 0.000 1.102 60 R HN 0.377 nan 8.270 nan 0.000 0.440 61 K N 1.252 121.654 120.400 0.003 0.000 2.202 61 K HA 0.166 4.483 4.320 -0.005 0.000 0.264 61 K C 0.265 176.867 176.600 0.003 0.000 1.010 61 K CA -0.175 56.115 56.287 0.005 0.000 0.940 61 K CB 0.648 33.154 32.500 0.010 0.000 0.983 61 K HN 0.162 nan 8.250 nan 0.000 0.475 62 E N 2.162 122.365 120.200 0.004 0.000 2.175 62 E HA 0.230 4.577 4.350 -0.005 0.000 0.278 62 E C -0.544 176.063 176.600 0.010 0.000 0.969 62 E CA -0.589 55.813 56.400 0.003 0.000 0.796 62 E CB 1.132 30.834 29.700 0.003 0.000 1.104 62 E HN 0.239 nan 8.360 nan 0.000 0.395 63 I N 3.890 124.467 120.570 0.013 0.000 2.412 63 I HA 0.286 4.453 4.170 -0.005 0.000 0.279 63 I C -0.151 175.990 176.117 0.039 0.000 1.063 63 I CA -0.235 61.084 61.300 0.032 0.000 1.193 63 I CB -0.158 37.867 38.000 0.042 0.000 1.370 63 I HN 0.364 nan 8.210 nan 0.000 0.479 64 K N 3.045 123.468 120.400 0.037 0.000 2.443 64 K HA 0.900 5.217 4.320 -0.005 0.000 0.251 64 K C -0.273 176.352 176.600 0.042 0.000 0.972 64 K CA -0.971 55.340 56.287 0.041 0.000 0.833 64 K CB 3.454 35.968 32.500 0.023 0.000 1.317 64 K HN 0.642 nan 8.250 nan 0.000 0.441 65 G N 0.327 109.157 108.800 0.050 0.000 2.556 65 G HA2 0.139 4.096 3.960 -0.005 0.000 0.294 65 G HA3 0.139 4.096 3.960 -0.005 0.000 0.294 65 G C -0.930 173.998 174.900 0.047 0.000 1.516 65 G CA -0.496 44.625 45.100 0.035 0.000 0.824 65 G HN 0.527 nan 8.290 nan 0.000 0.535 66 D N -0.596 119.820 120.400 0.028 0.000 2.355 66 D HA 0.124 4.761 4.640 -0.005 0.000 0.206 66 D C -0.350 175.973 176.300 0.038 0.000 1.010 66 D CA 0.906 54.927 54.000 0.035 0.000 0.875 66 D CB 1.061 41.873 40.800 0.021 0.000 0.966 66 D HN 0.358 nan 8.370 nan 0.000 0.512 67 D N 0.245 120.652 120.400 0.013 0.000 2.616 67 D HA 0.326 4.963 4.640 -0.005 0.000 0.238 67 D C -1.338 174.922 176.300 -0.066 0.000 1.354 67 D CA -0.283 53.713 54.000 -0.007 0.000 0.970 67 D CB 1.260 42.051 40.800 -0.016 0.000 1.369 67 D HN -0.202 nan 8.370 nan 0.000 0.585 68 M N 3.178 122.704 119.600 -0.124 0.000 2.484 68 M HA 0.499 4.976 4.480 -0.005 0.000 0.289 68 M C -1.641 174.358 176.300 -0.501 0.000 1.206 68 M CA -0.891 54.220 55.300 -0.315 0.000 0.892 68 M CB 2.156 34.519 32.600 -0.396 0.000 1.712 68 M HN 0.078 nan 8.290 nan 0.000 0.462 69 V N 4.555 124.191 119.914 -0.463 0.000 2.406 69 V HA 0.370 4.487 4.120 -0.005 0.000 0.272 69 V C -0.372 175.300 176.094 -0.705 0.000 1.043 69 V CA -0.432 61.583 62.300 -0.475 0.000 0.915 69 V CB 0.814 32.497 31.823 -0.233 0.000 0.988 69 V HN 0.700 nan 8.190 nan 0.000 0.466 70 H N 4.447 123.074 119.070 -0.738 0.000 2.472 70 H HA 0.487 5.040 4.556 -0.005 0.000 0.338 70 H C -1.372 173.447 175.328 -0.850 0.000 1.133 70 H CA -0.330 55.208 56.048 -0.850 0.000 1.216 70 H CB 1.655 30.586 29.762 -1.386 0.000 1.497 70 H HN 0.533 nan 8.280 nan 0.000 0.500 71 Y N 1.702 121.781 120.300 -0.368 0.000 2.338 71 Y HA 0.364 4.912 4.550 -0.005 0.000 0.333 71 Y C 0.074 175.927 175.900 -0.078 0.000 0.968 71 Y CA -0.577 57.421 58.100 -0.169 0.000 1.123 71 Y CB 1.363 39.709 38.460 -0.190 0.000 1.165 71 Y HN 0.392 nan 8.280 nan 0.000 0.452 72 I N 5.159 125.884 120.570 0.257 0.000 2.382 72 I HA 0.297 4.464 4.170 -0.005 0.000 0.285 72 I C -1.240 175.008 176.117 0.220 0.000 1.007 72 I CA -0.750 60.695 61.300 0.243 0.000 1.142 72 I CB 1.386 39.569 38.000 0.305 0.000 1.289 72 I HN 0.388 nan 8.210 nan 0.000 0.453 73 L N 7.414 128.703 121.223 0.111 0.000 2.329 73 L HA 0.575 4.912 4.340 -0.005 0.000 0.279 73 L C -0.647 176.207 176.870 -0.026 0.000 1.014 73 L CA -0.019 54.847 54.840 0.043 0.000 0.814 73 L CB 1.621 43.666 42.059 -0.025 0.000 1.257 73 L HN 0.589 nan 8.230 nan 0.000 0.424 74 E N 4.640 124.803 120.200 -0.061 0.000 2.263 74 E HA 0.565 4.913 4.350 -0.005 0.000 0.268 74 E C -1.960 174.439 176.600 -0.335 0.000 0.884 74 E CA -0.512 55.760 56.400 -0.213 0.000 0.766 74 E CB 1.313 30.923 29.700 -0.150 0.000 1.196 74 E HN 0.687 nan 8.360 nan 0.000 0.416 75 L N 4.983 125.866 121.223 -0.567 0.000 2.376 75 L HA 0.447 4.785 4.340 -0.005 0.000 0.275 75 L C -0.847 175.646 176.870 -0.629 0.000 0.987 75 L CA -0.852 53.558 54.840 -0.718 0.000 0.828 75 L CB 1.256 42.484 42.059 -1.385 0.000 1.249 75 L HN 0.665 nan 8.230 nan 0.000 0.409 76 F N 2.266 122.145 119.950 -0.118 0.000 2.640 76 F HA 0.214 4.738 4.527 -0.005 0.000 0.354 76 F C -0.086 175.955 175.800 0.401 0.000 1.213 76 F CA -0.270 57.785 58.000 0.091 0.000 1.314 76 F CB -0.218 38.830 39.000 0.079 0.000 1.679 76 F HN 0.385 nan 8.300 nan 0.000 0.622 77 W N -0.806 120.554 121.300 0.101 0.000 3.052 77 W HA 0.298 4.955 4.660 -0.004 0.000 0.366 77 W C 0.384 176.986 176.519 0.138 0.000 1.438 77 W CA -1.712 55.700 57.345 0.110 0.000 1.266 77 W CB -0.459 29.047 29.460 0.076 0.000 1.720 77 W HN 0.029 nan 8.180 nan 0.000 0.657 78 H N 2.236 121.473 119.070 0.278 0.000 3.046 78 H HA 0.064 4.617 4.556 -0.005 0.000 0.303 78 H C -1.744 173.665 175.328 0.135 0.000 1.002 78 H CA -1.176 54.966 56.048 0.156 0.000 1.460 78 H CB 0.913 30.738 29.762 0.105 0.000 1.493 78 H HN -0.346 nan 8.280 nan 0.000 0.559 79 P HA -0.014 nan 4.420 nan 0.000 0.238 79 P C -0.945 176.200 177.300 -0.258 0.000 1.729 79 P CA 0.227 63.262 63.100 -0.108 0.000 1.055 79 P CB -0.270 31.402 31.700 -0.047 0.000 1.980 80 D N 1.476 121.728 120.400 -0.246 0.000 2.274 80 D HA 0.075 4.713 4.640 -0.005 0.000 0.239 80 D C 1.307 177.557 176.300 -0.083 0.000 1.104 80 D CA -0.582 53.289 54.000 -0.214 0.000 0.840 80 D CB 0.937 41.646 40.800 -0.152 0.000 1.100 80 D HN -0.019 nan 8.370 nan 0.000 0.477 81 I N 2.730 123.259 120.570 -0.068 0.000 2.264 81 I HA -0.198 3.969 4.170 -0.005 0.000 0.248 81 I C 2.004 178.113 176.117 -0.014 0.000 1.111 81 I CA 1.135 62.413 61.300 -0.036 0.000 1.382 81 I CB -0.691 37.293 38.000 -0.028 0.000 1.060 81 I HN 0.382 nan 8.210 nan 0.000 0.418 82 L N -0.368 120.852 121.223 -0.005 0.000 2.083 82 L HA -0.146 4.191 4.340 -0.005 0.000 0.209 82 L C 2.550 179.437 176.870 0.029 0.000 1.083 82 L CA 1.030 55.878 54.840 0.013 0.000 0.752 82 L CB -0.555 41.516 42.059 0.020 0.000 0.899 82 L HN 0.374 nan 8.230 nan 0.000 0.433 83 L N 0.105 121.352 121.223 0.041 0.000 2.056 83 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 83 L C 2.617 179.522 176.870 0.058 0.000 1.078 83 L CA 2.026 56.916 54.840 0.084 0.000 0.749 83 L CB -0.822 41.320 42.059 0.139 0.000 0.901 83 L HN 0.127 nan 8.230 nan 0.000 0.433 84 A N -1.419 121.409 122.820 0.014 0.000 1.883 84 A HA -0.245 4.073 4.320 -0.005 0.000 0.217 84 A C 2.542 180.119 177.584 -0.011 0.000 1.186 84 A CA 2.112 54.137 52.037 -0.021 0.000 0.624 84 A CB -1.250 17.726 19.000 -0.040 0.000 0.822 84 A HN 0.544 nan 8.150 nan 0.000 0.444 85 S N -0.689 115.011 115.700 -0.001 0.000 2.368 85 S HA -0.118 4.349 4.470 -0.005 0.000 0.224 85 S C 2.284 176.891 174.600 0.011 0.000 1.029 85 S CA 1.826 60.028 58.200 0.003 0.000 0.988 85 S CB -0.416 62.788 63.200 0.006 0.000 0.838 85 S HN 0.583 nan 8.310 nan 0.000 0.462 86 S N 1.620 117.334 115.700 0.024 0.000 2.343 86 S HA -0.075 4.392 4.470 -0.005 0.000 0.219 86 S C 1.747 176.366 174.600 0.031 0.000 1.033 86 S CA 1.403 59.622 58.200 0.032 0.000 1.014 86 S CB -0.770 62.459 63.200 0.049 0.000 0.915 86 S HN 0.447 nan 8.310 nan 0.000 0.435 87 L N 2.138 123.386 121.223 0.041 0.000 2.043 87 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 87 L C 2.524 179.390 176.870 -0.007 0.000 1.075 87 L CA 1.902 56.762 54.840 0.033 0.000 0.752 87 L CB -0.837 41.240 42.059 0.030 0.000 0.891 87 L HN 0.386 nan 8.230 nan 0.000 0.432 88 Q N -0.574 119.214 119.800 -0.021 0.000 2.084 88 Q HA -0.267 4.070 4.340 -0.005 0.000 0.202 88 Q C 2.110 178.090 176.000 -0.032 0.000 0.978 88 Q CA 1.955 57.735 55.803 -0.038 0.000 0.844 88 Q CB -0.059 28.660 28.738 -0.033 0.000 0.898 88 Q HN 0.533 nan 8.270 nan 0.000 0.426 89 K N 0.036 120.429 120.400 -0.012 0.000 2.296 89 K HA -0.079 4.238 4.320 -0.005 0.000 0.200 89 K C 1.991 178.590 176.600 -0.002 0.000 1.048 89 K CA 0.415 56.699 56.287 -0.005 0.000 0.966 89 K CB 0.036 32.540 32.500 0.007 0.000 0.754 89 K HN 0.145 nan 8.250 nan 0.000 0.466 90 L N 1.121 122.345 121.223 0.002 0.000 2.072 90 L HA -0.087 4.250 4.340 -0.005 0.000 0.205 90 L C 1.650 178.515 176.870 -0.008 0.000 1.079 90 L CA 1.532 56.377 54.840 0.008 0.000 0.752 90 L CB -0.211 41.863 42.059 0.024 0.000 0.906 90 L HN 0.095 nan 8.230 nan 0.000 0.436 91 L N -1.270 119.934 121.223 -0.031 0.000 2.056 91 L HA -0.179 4.158 4.340 -0.005 0.000 0.207 91 L C 2.440 179.258 176.870 -0.087 0.000 1.078 91 L CA 0.721 55.521 54.840 -0.067 0.000 0.749 91 L CB -0.539 41.459 42.059 -0.100 0.000 0.901 91 L HN 0.231 nan 8.230 nan 0.000 0.433 92 I N 0.566 121.089 120.570 -0.077 0.000 2.286 92 I HA -0.206 3.961 4.170 -0.005 0.000 0.248 92 I C 2.735 178.839 176.117 -0.022 0.000 1.115 92 I CA 1.378 62.635 61.300 -0.071 0.000 1.392 92 I CB -0.943 37.026 38.000 -0.051 0.000 1.065 92 I HN 0.111 nan 8.210 nan 0.000 0.418 93 A N 0.132 122.951 122.820 -0.001 0.000 1.902 93 A HA -0.240 4.078 4.320 -0.005 0.000 0.217 93 A C 2.461 180.068 177.584 0.039 0.000 1.181 93 A CA 1.891 53.945 52.037 0.029 0.000 0.623 93 A CB -0.547 18.469 19.000 0.026 0.000 0.818 93 A HN 0.320 nan 8.150 nan 0.000 0.443 94 R N 0.118 120.626 120.500 0.014 0.000 2.081 94 R HA 0.011 4.348 4.340 -0.005 0.000 0.235 94 R C 1.839 178.160 176.300 0.036 0.000 1.131 94 R CA 1.514 57.627 56.100 0.022 0.000 0.960 94 R CB -0.785 29.513 30.300 -0.003 0.000 0.856 94 R HN 0.505 nan 8.270 nan 0.000 0.436 95 L N -0.386 120.838 121.223 0.001 0.000 2.131 95 L HA -0.154 4.183 4.340 -0.005 0.000 0.210 95 L C 2.219 179.150 176.870 0.101 0.000 1.092 95 L CA 0.987 55.844 54.840 0.028 0.000 0.759 95 L CB -0.412 41.620 42.059 -0.046 0.000 0.903 95 L HN 0.085 nan 8.230 nan 0.000 0.435 96 V N -0.162 119.810 119.914 0.097 0.000 2.307 96 V HA -0.260 3.858 4.120 -0.005 0.000 0.245 96 V C 2.326 178.602 176.094 0.304 0.000 1.045 96 V CA 1.735 64.127 62.300 0.154 0.000 1.024 96 V CB -0.397 31.520 31.823 0.157 0.000 0.651 96 V HN 0.438 nan 8.190 nan 0.000 0.449 97 E N -0.172 120.189 120.200 0.268 0.000 2.085 97 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 97 E C 2.092 178.891 176.600 0.332 0.000 0.994 97 E CA 1.473 58.052 56.400 0.299 0.000 0.801 97 E CB -0.259 29.523 29.700 0.137 0.000 0.743 97 E HN 0.408 nan 8.360 nan 0.000 0.453 98 L N 0.724 122.099 121.223 0.252 0.000 2.131 98 L HA -0.136 4.202 4.340 -0.005 0.000 0.210 98 L C 1.891 179.004 176.870 0.404 0.000 1.092 98 L CA 1.458 56.472 54.840 0.290 0.000 0.759 98 L CB -0.162 42.025 42.059 0.213 0.000 0.903 98 L HN 0.130 nan 8.230 nan 0.000 0.435 99 L N -2.374 119.012 121.223 0.273 0.000 2.201 99 L HA -0.196 4.141 4.340 -0.005 0.000 0.212 99 L C 2.190 179.136 176.870 0.127 0.000 1.105 99 L CA 0.971 55.880 54.840 0.115 0.000 0.775 99 L CB -0.530 41.464 42.059 -0.108 0.000 0.913 99 L HN 0.378 nan 8.230 nan 0.000 0.440 100 W N 0.357 121.747 121.300 0.150 0.000 2.388 100 W HA -0.142 4.516 4.660 -0.004 0.000 0.294 100 W C 2.148 178.745 176.519 0.130 0.000 1.212 100 W CA 0.622 58.035 57.345 0.113 0.000 1.271 100 W CB -0.267 29.237 29.460 0.074 0.000 1.126 100 W HN 0.162 nan 8.180 nan 0.000 0.535 101 N N -1.082 117.846 118.700 0.380 0.000 2.571 101 N HA -0.092 4.646 4.740 -0.005 0.000 0.189 101 N C 0.234 175.805 175.510 0.101 0.000 1.154 101 N CA 0.860 54.035 53.050 0.209 0.000 0.907 101 N CB -0.464 38.110 38.487 0.145 0.000 0.977 101 N HN 0.247 nan 8.380 nan 0.000 0.449 102 Y N -0.719 119.638 120.300 0.094 0.000 2.531 102 Y HA 0.311 4.858 4.550 -0.005 0.000 0.249 102 Y C 1.512 177.412 175.900 0.001 0.000 1.168 102 Y CA -0.189 57.940 58.100 0.047 0.000 1.226 102 Y CB 0.387 38.870 38.460 0.037 0.000 1.177 102 Y HN 0.064 nan 8.280 nan 0.000 0.527 103 G N 1.138 110.021 108.800 0.139 0.000 2.147 103 G HA2 -0.291 3.667 3.960 -0.005 0.000 0.244 103 G HA3 -0.291 3.667 3.960 -0.005 0.000 0.244 103 G C -0.037 174.819 174.900 -0.073 0.000 1.005 103 G CA 0.088 45.223 45.100 0.059 0.000 0.713 103 G HN 0.312 nan 8.290 nan 0.000 0.515 104 I N 0.589 121.041 120.570 -0.197 0.000 2.336 104 I HA 0.250 4.418 4.170 -0.005 0.000 0.292 104 I C 0.495 176.077 176.117 -0.892 0.000 0.991 104 I CA -0.623 60.444 61.300 -0.389 0.000 1.227 104 I CB 1.332 39.149 38.000 -0.305 0.000 1.366 104 I HN 0.096 nan 8.210 nan 0.000 0.466 105 E N 6.186 125.935 120.200 -0.752 0.000 1.972 105 E HA 0.330 4.677 4.350 -0.005 0.000 0.292 105 E C -0.144 176.113 176.600 -0.570 0.000 1.193 105 E CA -0.353 55.474 56.400 -0.955 0.000 1.228 105 E CB 0.400 29.892 29.700 -0.348 0.000 1.167 105 E HN 0.628 nan 8.360 nan 0.000 0.479 106 A N 1.855 124.261 122.820 -0.690 0.000 2.293 106 A HA 0.606 4.924 4.320 -0.005 0.000 0.302 106 A C 0.226 177.834 177.584 0.041 0.000 1.119 106 A CA -0.530 51.361 52.037 -0.244 0.000 0.823 106 A CB 0.985 19.843 19.000 -0.236 0.000 1.097 106 A HN 0.422 nan 8.150 nan 0.000 0.491 107 S N 0.679 116.439 115.700 0.101 0.000 2.704 107 S HA 0.810 5.277 4.470 -0.005 0.000 0.296 107 S C -0.572 174.118 174.600 0.150 0.000 1.138 107 S CA -0.883 57.414 58.200 0.162 0.000 0.875 107 S CB 1.574 64.851 63.200 0.127 0.000 1.151 107 S HN 0.901 nan 8.310 nan 0.000 0.500 108 R N 0.023 120.599 120.500 0.127 0.000 2.561 108 R HA 0.525 4.862 4.340 -0.005 0.000 0.297 108 R C -1.204 175.146 176.300 0.084 0.000 0.969 108 R CA -0.599 55.571 56.100 0.116 0.000 0.879 108 R CB 1.255 31.608 30.300 0.088 0.000 1.178 108 R HN 0.773 nan 8.270 nan 0.000 0.445 109 R N 3.313 123.881 120.500 0.112 0.000 2.363 109 R HA 0.282 4.619 4.340 -0.005 0.000 0.297 109 R C 0.292 176.635 176.300 0.072 0.000 1.208 109 R CA 0.190 56.319 56.100 0.049 0.000 1.121 109 R CB 1.649 31.930 30.300 -0.032 0.000 1.124 109 R HN 1.054 nan 8.270 nan 0.000 0.561 110 G N 2.868 111.695 108.800 0.045 0.000 2.687 110 G HA2 -0.412 3.545 3.960 -0.005 0.000 0.303 110 G HA3 -0.412 3.545 3.960 -0.005 0.000 0.303 110 G C 0.333 175.256 174.900 0.039 0.000 1.209 110 G CA 0.600 45.723 45.100 0.038 0.000 0.968 110 G HN 0.677 nan 8.290 nan 0.000 0.549 111 D N 1.341 121.765 120.400 0.039 0.000 2.440 111 D HA 0.300 4.937 4.640 -0.005 0.000 0.216 111 D C -0.332 175.982 176.300 0.023 0.000 1.150 111 D CA 0.226 54.238 54.000 0.020 0.000 0.832 111 D CB 0.170 40.975 40.800 0.008 0.000 0.992 111 D HN 0.338 nan 8.370 nan 0.000 0.502 112 D N 0.730 121.173 120.400 0.071 0.000 2.256 112 D HA 0.381 5.018 4.640 -0.005 0.000 0.246 112 D C 0.154 176.519 176.300 0.109 0.000 1.042 112 D CA -0.468 53.576 54.000 0.073 0.000 0.841 112 D CB 2.357 43.266 40.800 0.181 0.000 1.223 112 D HN 0.102 nan 8.370 nan 0.000 0.470 113 I N 2.300 122.852 120.570 -0.030 0.000 2.331 113 I HA 0.228 4.396 4.170 -0.005 0.000 0.292 113 I C -0.694 175.347 176.117 -0.126 0.000 0.998 113 I CA -0.555 60.734 61.300 -0.018 0.000 1.267 113 I CB 0.603 38.555 38.000 -0.080 0.000 1.386 113 I HN 0.162 nan 8.210 nan 0.000 0.476 114 Y N 4.635 124.907 120.300 -0.046 0.000 2.485 114 Y HA 0.635 5.182 4.550 -0.005 0.000 0.345 114 Y C -0.343 175.513 175.900 -0.073 0.000 0.998 114 Y CA -0.859 57.210 58.100 -0.052 0.000 1.059 114 Y CB 2.236 40.677 38.460 -0.031 0.000 1.234 114 Y HN 0.105 nan 8.280 nan 0.000 0.461 115 V N 3.337 123.282 119.914 0.051 0.000 2.524 115 V HA 0.265 4.382 4.120 -0.005 0.000 0.297 115 V C -0.763 175.331 176.094 0.001 0.000 1.035 115 V CA -1.509 60.774 62.300 -0.028 0.000 0.867 115 V CB 1.448 33.204 31.823 -0.111 0.000 1.004 115 V HN 0.929 nan 8.190 nan 0.000 0.426 116 N N 3.856 122.558 118.700 0.002 0.000 2.714 116 N HA -0.205 4.532 4.740 -0.005 0.000 0.253 116 N C 1.256 176.792 175.510 0.043 0.000 1.024 116 N CA 1.462 54.517 53.050 0.008 0.000 0.726 116 N CB -0.925 37.552 38.487 -0.017 0.000 0.908 116 N HN 1.615 nan 8.380 nan 0.000 0.542 117 G N -0.932 107.919 108.800 0.086 0.000 2.205 117 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.269 117 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.269 117 G C 0.184 175.232 174.900 0.247 0.000 0.977 117 G CA 1.035 46.210 45.100 0.126 0.000 0.652 117 G HN 0.640 nan 8.290 nan 0.000 0.539 118 R N -0.142 120.473 120.500 0.191 0.000 2.460 118 R HA 0.535 4.872 4.340 -0.005 0.000 0.303 118 R C 0.120 176.336 176.300 -0.141 0.000 0.968 118 R CA -0.834 55.308 56.100 0.070 0.000 0.889 118 R CB 1.468 31.762 30.300 -0.010 0.000 1.123 118 R HN 0.157 nan 8.270 nan 0.000 0.455 119 K N 2.640 122.816 120.400 -0.373 0.000 2.349 119 K HA 0.039 4.356 4.320 -0.005 0.000 0.288 119 K C 0.559 176.922 176.600 -0.395 0.000 1.058 119 K CA -0.154 55.686 56.287 -0.746 0.000 0.953 119 K CB 0.755 32.839 32.500 -0.693 0.000 0.997 119 K HN 0.407 nan 8.250 nan 0.000 0.477 120 L N 3.267 124.266 121.223 -0.374 0.000 2.354 120 L HA 0.117 4.454 4.340 -0.005 0.000 0.212 120 L C 0.271 177.013 176.870 -0.215 0.000 1.091 120 L CA 0.836 55.526 54.840 -0.251 0.000 0.828 120 L CB 0.219 42.138 42.059 -0.233 0.000 0.973 120 L HN 0.680 nan 8.230 nan 0.000 0.461 121 S N -0.504 115.062 115.700 -0.224 0.000 2.745 121 S HA 0.760 5.228 4.470 -0.005 0.000 0.306 121 S C -0.406 174.123 174.600 -0.118 0.000 1.137 121 S CA -0.397 57.707 58.200 -0.159 0.000 0.900 121 S CB 1.761 64.873 63.200 -0.147 0.000 1.176 121 S HN 0.270 nan 8.310 nan 0.000 0.520 122 I N -2.289 118.240 120.570 -0.069 0.000 2.894 122 I HA 0.900 5.067 4.170 -0.005 0.000 0.302 122 I C -0.795 175.325 176.117 0.004 0.000 1.188 122 I CA -0.589 60.709 61.300 -0.003 0.000 1.014 122 I CB 1.865 39.904 38.000 0.064 0.000 1.242 122 I HN 0.761 nan 8.210 nan 0.000 0.430 123 S N 4.271 119.996 115.700 0.042 0.000 2.587 123 S HA 0.805 5.272 4.470 -0.005 0.000 0.269 123 S C -1.979 172.663 174.600 0.070 0.000 1.154 123 S CA -0.511 57.708 58.200 0.033 0.000 0.824 123 S CB 1.937 65.109 63.200 -0.046 0.000 1.118 123 S HN 0.781 nan 8.310 nan 0.000 0.462 124 I N 1.793 122.408 120.570 0.075 0.000 2.785 124 I HA 0.697 4.864 4.170 -0.005 0.000 0.293 124 I C -1.410 174.729 176.117 0.037 0.000 1.446 124 I CA -0.295 61.042 61.300 0.061 0.000 1.028 124 I CB 1.741 39.792 38.000 0.085 0.000 1.349 124 I HN 0.969 nan 8.210 nan 0.000 0.438 125 A N 4.385 127.213 122.820 0.013 0.000 2.371 125 A HA 0.891 5.208 4.320 -0.005 0.000 0.311 125 A C -0.628 176.949 177.584 -0.012 0.000 1.068 125 A CA -0.361 51.671 52.037 -0.008 0.000 0.744 125 A CB 1.987 20.976 19.000 -0.019 0.000 1.239 125 A HN 0.794 nan 8.150 nan 0.000 0.435 126 T N -0.217 114.321 114.554 -0.026 0.000 2.637 126 T HA 0.684 5.031 4.350 -0.005 0.000 0.303 126 T C -1.330 173.339 174.700 -0.051 0.000 1.288 126 T CA 0.404 62.486 62.100 -0.030 0.000 1.040 126 T CB 0.989 69.846 68.868 -0.017 0.000 1.644 126 T HN 2.071 nan 8.240 nan 0.000 0.480 127 V N 0.162 120.047 119.914 -0.049 0.000 3.130 127 V HA 1.020 5.137 4.120 -0.005 0.000 0.310 127 V C -0.473 175.592 176.094 -0.047 0.000 1.158 127 V CA -0.173 62.088 62.300 -0.064 0.000 1.029 127 V CB 1.467 33.250 31.823 -0.067 0.000 1.057 127 V HN 1.296 nan 8.190 nan 0.000 0.436 128 S N 0.304 115.973 115.700 -0.053 0.000 2.715 128 S HA 0.739 5.206 4.470 -0.005 0.000 0.307 128 S C -2.271 172.327 174.600 -0.003 0.000 1.119 128 S CA -1.385 56.803 58.200 -0.021 0.000 0.937 128 S CB 1.525 64.711 63.200 -0.023 0.000 1.150 128 S HN 0.591 nan 8.310 nan 0.000 0.521 129 P HA -0.027 nan 4.420 nan 0.000 0.221 129 P C 1.047 178.388 177.300 0.069 0.000 1.145 129 P CA 1.085 64.214 63.100 0.048 0.000 0.795 129 P CB -0.061 31.677 31.700 0.063 0.000 0.775 130 V N -5.736 114.220 119.914 0.069 0.000 3.346 130 V HA 0.431 4.548 4.120 -0.005 0.000 0.309 130 V C 0.153 176.258 176.094 0.019 0.000 1.457 130 V CA 0.326 62.693 62.300 0.111 0.000 1.069 130 V CB -0.235 31.720 31.823 0.219 0.000 0.944 130 V HN 0.138 nan 8.190 nan 0.000 0.449 131 S N -0.416 115.211 115.700 -0.120 0.000 2.615 131 S HA 0.750 5.218 4.470 -0.005 0.000 0.268 131 S C -1.479 172.967 174.600 -0.257 0.000 1.146 131 S CA -0.703 57.303 58.200 -0.323 0.000 0.818 131 S CB 1.656 64.356 63.200 -0.833 0.000 1.111 131 S HN 0.124 nan 8.310 nan 0.000 0.465 132 I N 1.585 121.964 120.570 -0.319 0.000 2.353 132 I HA 0.595 4.762 4.170 -0.005 0.000 0.293 132 I C -0.244 175.716 176.117 -0.262 0.000 0.992 132 I CA -0.141 61.012 61.300 -0.245 0.000 1.268 132 I CB 1.363 39.204 38.000 -0.265 0.000 1.387 132 I HN 0.481 nan 8.210 nan 0.000 0.478 133 K N 6.664 126.966 120.400 -0.164 0.000 2.463 133 K HA 0.592 4.909 4.320 -0.005 0.000 0.255 133 K C -1.291 175.271 176.600 -0.063 0.000 0.942 133 K CA -0.585 55.635 56.287 -0.112 0.000 0.814 133 K CB 2.202 34.658 32.500 -0.073 0.000 1.122 133 K HN 0.267 nan 8.250 nan 0.000 0.425 134 I N 2.169 122.712 120.570 -0.045 0.000 2.545 134 I HA 0.332 4.499 4.170 -0.005 0.000 0.292 134 I C -0.068 176.071 176.117 0.036 0.000 1.040 134 I CA -0.716 60.574 61.300 -0.018 0.000 1.068 134 I CB 1.622 39.585 38.000 -0.061 0.000 1.251 134 I HN 0.521 nan 8.210 nan 0.000 0.424 135 H N 6.150 125.189 119.070 -0.051 0.000 2.538 135 H HA 0.684 5.238 4.556 -0.005 0.000 0.353 135 H C -1.783 173.497 175.328 -0.079 0.000 1.109 135 H CA -0.604 55.392 56.048 -0.087 0.000 1.192 135 H CB 2.258 31.929 29.762 -0.152 0.000 1.555 135 H HN 0.383 nan 8.280 nan 0.000 0.518 136 I N 3.050 123.107 120.570 -0.855 0.000 2.582 136 I HA 0.419 4.587 4.170 -0.005 0.000 0.292 136 I C 0.149 175.837 176.117 -0.716 0.000 1.066 136 I CA -0.297 60.648 61.300 -0.591 0.000 1.053 136 I CB 2.328 40.084 38.000 -0.406 0.000 1.241 136 I HN 0.721 nan 8.210 nan 0.000 0.421 137 G N 6.030 114.591 108.800 -0.398 0.000 2.643 137 G HA2 0.759 4.716 3.960 -0.005 0.000 0.305 137 G HA3 0.759 4.716 3.960 -0.005 0.000 0.305 137 G C -1.470 173.339 174.900 -0.151 0.000 1.387 137 G CA -0.507 44.452 45.100 -0.235 0.000 0.982 137 G HN 0.424 nan 8.290 nan 0.000 0.501 138 L N 2.369 123.500 121.223 -0.153 0.000 2.356 138 L HA 0.377 4.714 4.340 -0.005 0.000 0.277 138 L C -0.423 176.340 176.870 -0.178 0.000 0.996 138 L CA -1.257 53.502 54.840 -0.136 0.000 0.822 138 L CB 1.924 43.942 42.059 -0.068 0.000 1.256 138 L HN 0.408 nan 8.230 nan 0.000 0.413 139 N N 1.664 120.266 118.700 -0.163 0.000 2.454 139 N HA 0.021 4.758 4.740 -0.005 0.000 0.260 139 N C 0.781 176.198 175.510 -0.155 0.000 1.218 139 N CA -0.026 52.936 53.050 -0.146 0.000 0.904 139 N CB 2.360 40.772 38.487 -0.126 0.000 1.065 139 N HN 0.361 nan 8.380 nan 0.000 0.462 140 V N 2.914 122.748 119.914 -0.133 0.000 2.426 140 V HA -0.027 4.091 4.120 -0.005 0.000 0.242 140 V C 0.922 176.956 176.094 -0.100 0.000 1.036 140 V CA 1.488 63.716 62.300 -0.121 0.000 1.044 140 V CB -0.016 31.751 31.823 -0.093 0.000 0.688 140 V HN 0.583 nan 8.190 nan 0.000 0.462 141 K N -0.188 120.165 120.400 -0.079 0.000 2.352 141 K HA 0.473 4.791 4.320 -0.005 0.000 0.240 141 K C 0.293 176.856 176.600 -0.061 0.000 1.017 141 K CA 0.182 56.432 56.287 -0.063 0.000 0.851 141 K CB 1.555 34.030 32.500 -0.042 0.000 1.261 141 K HN 0.159 nan 8.250 nan 0.000 0.451 142 T N -2.647 111.875 114.554 -0.052 0.000 3.176 142 T HA 0.193 4.540 4.350 -0.005 0.000 0.263 142 T C 0.293 174.974 174.700 -0.031 0.000 1.021 142 T CA -0.422 61.649 62.100 -0.048 0.000 0.905 142 T CB -0.150 68.688 68.868 -0.051 0.000 1.057 142 T HN 0.133 nan 8.240 nan 0.000 0.558 143 V N 1.486 121.384 119.914 -0.026 0.000 2.732 143 V HA 0.565 4.682 4.120 -0.005 0.000 0.297 143 V C 1.755 177.844 176.094 -0.008 0.000 1.060 143 V CA 0.884 63.175 62.300 -0.015 0.000 1.038 143 V CB 0.479 32.295 31.823 -0.011 0.000 1.003 143 V HN 0.762 nan 8.190 nan 0.000 0.481 144 G N 3.461 112.259 108.800 -0.003 0.000 2.245 144 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.264 144 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.264 144 G C 0.229 175.131 174.900 0.003 0.000 0.985 144 G CA 0.188 45.290 45.100 0.003 0.000 0.625 144 G HN 0.771 nan 8.290 nan 0.000 0.536 145 V N 3.926 123.838 119.914 -0.004 0.000 2.572 145 V HA 0.374 4.491 4.120 -0.005 0.000 0.291 145 V C -0.783 175.308 176.094 -0.005 0.000 1.039 145 V CA -0.869 61.428 62.300 -0.006 0.000 1.055 145 V CB 1.022 32.834 31.823 -0.019 0.000 0.969 145 V HN 0.344 nan 8.190 nan 0.000 0.482 146 P HA 0.182 nan 4.420 nan 0.000 0.268 146 P C -2.379 174.920 177.300 -0.002 0.000 1.204 146 P CA -0.877 62.223 63.100 -0.000 0.000 0.768 146 P CB 0.016 31.718 31.700 0.003 0.000 0.842 147 P HA 0.216 nan 4.420 nan 0.000 0.272 147 P C 0.611 177.912 177.300 0.001 0.000 1.223 147 P CA 0.377 63.476 63.100 -0.002 0.000 0.784 147 P CB 0.807 32.506 31.700 -0.002 0.000 0.923 148 G N 0.578 109.379 108.800 0.002 0.000 1.937 148 G HA2 -0.158 3.800 3.960 -0.005 0.000 0.075 148 G HA3 -0.158 3.800 3.960 -0.005 0.000 0.075 148 G C -0.480 174.426 174.900 0.011 0.000 2.264 148 G CA -0.004 45.100 45.100 0.007 0.000 1.288 148 G HN 0.652 nan 8.290 nan 0.000 0.396 149 V N 3.285 123.207 119.914 0.013 0.000 2.637 149 V HA 0.423 4.540 4.120 -0.005 0.000 0.296 149 V C -0.442 175.657 176.094 0.008 0.000 1.046 149 V CA -0.312 62.002 62.300 0.023 0.000 1.066 149 V CB 1.197 33.036 31.823 0.027 0.000 0.968 149 V HN 0.455 nan 8.190 nan 0.000 0.483 150 D N 6.254 126.665 120.400 0.019 0.000 2.346 150 D HA 0.369 5.006 4.640 -0.005 0.000 0.260 150 D C 0.154 176.438 176.300 -0.028 0.000 1.252 150 D CA 0.430 54.431 54.000 0.002 0.000 0.895 150 D CB 1.420 42.231 40.800 0.018 0.000 1.097 150 D HN 0.759 nan 8.370 nan 0.000 0.489 151 A N 3.369 126.160 122.820 -0.049 0.000 2.294 151 A HA 0.641 4.958 4.320 -0.005 0.000 0.330 151 A C -0.371 177.161 177.584 -0.086 0.000 1.133 151 A CA -0.635 51.351 52.037 -0.086 0.000 0.836 151 A CB 1.490 20.442 19.000 -0.081 0.000 1.190 151 A HN 0.537 nan 8.150 nan 0.000 0.492 152 I N 0.643 121.144 120.570 -0.116 0.000 2.647 152 I HA 0.674 4.841 4.170 -0.005 0.000 0.295 152 I C 0.212 176.248 176.117 -0.135 0.000 1.078 152 I CA -0.108 61.124 61.300 -0.113 0.000 1.048 152 I CB 1.655 39.587 38.000 -0.115 0.000 1.239 152 I HN 0.801 nan 8.210 nan 0.000 0.421 153 G N 5.403 114.127 108.800 -0.127 0.000 2.597 153 G HA2 0.522 4.479 3.960 -0.005 0.000 0.317 153 G HA3 0.522 4.479 3.960 -0.005 0.000 0.317 153 G C 0.502 175.297 174.900 -0.176 0.000 1.230 153 G CA -0.551 44.463 45.100 -0.144 0.000 0.996 153 G HN 0.647 nan 8.290 nan 0.000 0.490 154 L N -0.536 120.563 121.223 -0.207 0.000 2.093 154 L HA -0.037 4.301 4.340 -0.005 0.000 0.208 154 L C 2.795 179.555 176.870 -0.183 0.000 1.085 154 L CA 1.139 55.823 54.840 -0.260 0.000 0.755 154 L CB -0.239 41.631 42.059 -0.315 0.000 0.904 154 L HN 0.668 nan 8.230 nan 0.000 0.435 155 E N 0.177 120.300 120.200 -0.129 0.000 2.023 155 E HA -0.310 4.038 4.350 -0.005 0.000 0.196 155 E C 2.055 178.606 176.600 -0.081 0.000 1.003 155 E CA 1.549 57.897 56.400 -0.088 0.000 0.809 155 E CB -0.092 29.569 29.700 -0.066 0.000 0.755 155 E HN 0.414 nan 8.360 nan 0.000 0.449 156 E N 0.565 120.714 120.200 -0.085 0.000 2.219 156 E HA -0.200 4.148 4.350 -0.005 0.000 0.198 156 E C 1.706 178.256 176.600 -0.083 0.000 0.998 156 E CA 0.700 57.055 56.400 -0.074 0.000 0.818 156 E CB 0.016 29.671 29.700 -0.075 0.000 0.741 156 E HN 0.242 nan 8.360 nan 0.000 0.477 157 L N -0.663 120.493 121.223 -0.112 0.000 2.591 157 L HA 0.177 4.515 4.340 -0.005 0.000 0.228 157 L C 1.316 178.135 176.870 -0.086 0.000 1.133 157 L CA 0.325 55.093 54.840 -0.120 0.000 0.880 157 L CB 0.099 42.047 42.059 -0.184 0.000 1.033 157 L HN 0.336 nan 8.230 nan 0.000 0.450 158 G N 1.352 110.111 108.800 -0.069 0.000 2.198 158 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.257 158 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.257 158 G C 0.033 174.927 174.900 -0.009 0.000 1.042 158 G CA -0.032 45.050 45.100 -0.031 0.000 0.791 158 G HN 0.318 nan 8.290 nan 0.000 0.502 159 I N 0.161 120.693 120.570 -0.063 0.000 2.412 159 I HA 0.328 4.495 4.170 -0.005 0.000 0.296 159 I C -0.165 175.933 176.117 -0.031 0.000 0.987 159 I CA -0.935 60.334 61.300 -0.051 0.000 1.180 159 I CB 1.670 39.493 38.000 -0.296 0.000 1.340 159 I HN 0.095 nan 8.210 nan 0.000 0.455 160 D N 7.805 128.242 120.400 0.062 0.000 2.316 160 D HA 0.215 4.852 4.640 -0.005 0.000 0.245 160 D C -1.820 174.527 176.300 0.078 0.000 1.171 160 D CA -1.998 52.038 54.000 0.061 0.000 0.856 160 D CB 1.620 42.473 40.800 0.088 0.000 1.090 160 D HN 0.128 nan 8.370 nan 0.000 0.476 161 P HA -0.194 nan 4.420 nan 0.000 0.214 161 P C 1.215 178.570 177.300 0.091 0.000 1.169 161 P CA 1.808 64.934 63.100 0.044 0.000 0.908 161 P CB 0.068 31.767 31.700 -0.002 0.000 0.791 162 T N -0.282 114.309 114.554 0.062 0.000 2.635 162 T HA -0.229 4.118 4.350 -0.005 0.000 0.267 162 T C 1.724 176.470 174.700 0.078 0.000 1.040 162 T CA 1.584 63.717 62.100 0.055 0.000 1.156 162 T CB -0.902 67.992 68.868 0.042 0.000 0.863 162 T HN 0.225 nan 8.240 nan 0.000 0.430 163 E N 0.239 120.505 120.200 0.111 0.000 2.106 163 E HA -0.100 4.247 4.350 -0.005 0.000 0.192 163 E C 1.992 178.701 176.600 0.181 0.000 0.984 163 E CA 0.881 57.362 56.400 0.134 0.000 0.806 163 E CB -0.305 29.491 29.700 0.159 0.000 0.750 163 E HN 0.503 nan 8.360 nan 0.000 0.458 164 F N 1.062 121.055 119.950 0.072 0.000 2.102 164 F HA -0.151 4.373 4.527 -0.005 0.000 0.298 164 F C 2.423 178.251 175.800 0.046 0.000 1.105 164 F CA 1.514 59.539 58.000 0.042 0.000 1.239 164 F CB -0.333 38.605 39.000 -0.103 0.000 0.991 164 F HN -0.033 nan 8.300 nan 0.000 0.474 165 M N -0.152 119.478 119.600 0.050 0.000 2.089 165 M HA -0.279 4.198 4.480 -0.005 0.000 0.257 165 M C 2.171 178.421 176.300 -0.084 0.000 1.071 165 M CA 2.304 57.572 55.300 -0.054 0.000 1.096 165 M CB -0.615 31.959 32.600 -0.044 0.000 1.330 165 M HN 0.135 nan 8.290 nan 0.000 0.403 166 E N 0.340 120.516 120.200 -0.040 0.000 2.031 166 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 166 E C 2.008 178.580 176.600 -0.048 0.000 0.994 166 E CA 1.536 57.920 56.400 -0.028 0.000 0.800 166 E CB -0.100 29.602 29.700 0.004 0.000 0.752 166 E HN 0.279 nan 8.360 nan 0.000 0.447 167 R N -0.245 120.215 120.500 -0.066 0.000 2.090 167 R HA -0.078 4.260 4.340 -0.005 0.000 0.228 167 R C 2.402 178.613 176.300 -0.148 0.000 1.110 167 R CA 1.500 57.561 56.100 -0.067 0.000 0.973 167 R CB -0.226 30.085 30.300 0.018 0.000 0.869 167 R HN 0.334 nan 8.270 nan 0.000 0.440 168 S N -0.099 115.392 115.700 -0.348 0.000 2.406 168 S HA -0.015 4.452 4.470 -0.005 0.000 0.228 168 S C 2.144 176.680 174.600 -0.107 0.000 1.020 168 S CA 0.725 58.707 58.200 -0.363 0.000 0.965 168 S CB -0.079 62.659 63.200 -0.770 0.000 0.798 168 S HN 0.391 nan 8.310 nan 0.000 0.488 169 A N 2.413 125.217 122.820 -0.028 0.000 1.902 169 A HA -0.077 4.240 4.320 -0.005 0.000 0.217 169 A C 2.248 179.842 177.584 0.017 0.000 1.181 169 A CA 1.775 53.841 52.037 0.049 0.000 0.623 169 A CB -0.746 18.271 19.000 0.028 0.000 0.818 169 A HN 0.589 nan 8.150 nan 0.000 0.443 170 K N -0.417 119.979 120.400 -0.007 0.000 2.097 170 K HA -0.056 4.261 4.320 -0.005 0.000 0.205 170 K C 2.130 178.730 176.600 -0.000 0.000 1.050 170 K CA 1.092 57.380 56.287 0.001 0.000 0.938 170 K CB -0.295 32.203 32.500 -0.003 0.000 0.718 170 K HN 0.379 nan 8.250 nan 0.000 0.442 171 A N 1.270 124.079 122.820 -0.019 0.000 1.902 171 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 171 A C 2.061 179.638 177.584 -0.012 0.000 1.181 171 A CA 1.155 53.183 52.037 -0.016 0.000 0.623 171 A CB -0.487 18.493 19.000 -0.034 0.000 0.818 171 A HN 0.290 nan 8.150 nan 0.000 0.443 172 L N -0.690 120.520 121.223 -0.022 0.000 2.109 172 L HA -0.109 4.228 4.340 -0.005 0.000 0.207 172 L C 2.506 179.385 176.870 0.015 0.000 1.086 172 L CA 0.837 55.666 54.840 -0.018 0.000 0.760 172 L CB -0.631 41.405 42.059 -0.039 0.000 0.910 172 L HN 0.231 nan 8.230 nan 0.000 0.437 173 V N 0.171 120.102 119.914 0.029 0.000 2.343 173 V HA -0.265 3.852 4.120 -0.005 0.000 0.247 173 V C 2.376 178.500 176.094 0.049 0.000 1.051 173 V CA 1.767 64.094 62.300 0.046 0.000 1.036 173 V CB -0.470 31.381 31.823 0.046 0.000 0.654 173 V HN 0.465 nan 8.190 nan 0.000 0.451 174 E N -0.320 119.902 120.200 0.037 0.000 2.110 174 E HA -0.279 4.069 4.350 -0.005 0.000 0.193 174 E C 2.207 178.833 176.600 0.044 0.000 0.988 174 E CA 1.323 57.745 56.400 0.038 0.000 0.804 174 E CB -0.092 29.624 29.700 0.027 0.000 0.745 174 E HN 0.561 nan 8.360 nan 0.000 0.458 175 E N 1.208 121.431 120.200 0.038 0.000 2.051 175 E HA -0.156 4.191 4.350 -0.005 0.000 0.192 175 E C 1.871 178.515 176.600 0.073 0.000 0.991 175 E CA 1.035 57.461 56.400 0.043 0.000 0.799 175 E CB -0.169 29.547 29.700 0.026 0.000 0.748 175 E HN 0.222 nan 8.360 nan 0.000 0.449 176 I N 0.630 121.253 120.570 0.088 0.000 2.226 176 I HA -0.253 3.914 4.170 -0.005 0.000 0.245 176 I C 2.180 178.402 176.117 0.176 0.000 1.100 176 I CA 1.461 62.853 61.300 0.154 0.000 1.374 176 I CB -0.308 37.774 38.000 0.137 0.000 1.057 176 I HN 0.186 nan 8.210 nan 0.000 0.413 177 E N 0.490 120.764 120.200 0.124 0.000 2.204 177 E HA -0.267 4.081 4.350 -0.005 0.000 0.194 177 E C 1.986 178.631 176.600 0.075 0.000 0.989 177 E CA 0.917 57.379 56.400 0.104 0.000 0.824 177 E CB -0.005 29.742 29.700 0.079 0.000 0.756 177 E HN 0.243 nan 8.360 nan 0.000 0.477 178 K N 0.814 121.253 120.400 0.066 0.000 2.167 178 K HA -0.054 4.263 4.320 -0.005 0.000 0.203 178 K C 1.824 178.453 176.600 0.048 0.000 1.052 178 K CA 0.522 56.837 56.287 0.047 0.000 0.956 178 K CB -0.003 32.521 32.500 0.039 0.000 0.735 178 K HN -0.089 nan 8.250 nan 0.000 0.451 179 V N 0.778 120.738 119.914 0.077 0.000 2.407 179 V HA -0.182 3.935 4.120 -0.005 0.000 0.248 179 V C 2.497 178.605 176.094 0.023 0.000 1.055 179 V CA 2.089 64.436 62.300 0.077 0.000 1.049 179 V CB -0.452 31.467 31.823 0.161 0.000 0.662 179 V HN 0.349 nan 8.190 nan 0.000 0.455 180 R N 0.042 120.559 120.500 0.028 0.000 2.062 180 R HA -0.080 4.257 4.340 -0.005 0.000 0.226 180 R C 2.387 178.663 176.300 -0.041 0.000 1.125 180 R CA 1.268 57.334 56.100 -0.057 0.000 0.966 180 R CB -0.122 30.176 30.300 -0.003 0.000 0.861 180 R HN 0.419 nan 8.270 nan 0.000 0.433 181 K N 0.148 120.547 120.400 -0.002 0.000 2.057 181 K HA -0.125 4.192 4.320 -0.005 0.000 0.207 181 K C 1.557 178.152 176.600 -0.007 0.000 1.049 181 K CA 1.583 57.868 56.287 -0.002 0.000 0.931 181 K CB -0.042 32.465 32.500 0.012 0.000 0.714 181 K HN 0.203 nan 8.250 nan 0.000 0.440 182 D N 0.255 120.653 120.400 -0.003 0.000 2.178 182 D HA -0.111 4.526 4.640 -0.005 0.000 0.202 182 D C 2.013 178.305 176.300 -0.012 0.000 0.974 182 D CA 1.389 55.387 54.000 -0.003 0.000 0.841 182 D CB -0.090 40.713 40.800 0.006 0.000 0.953 182 D HN 0.199 nan 8.370 nan 0.000 0.478 183 S N -0.163 115.518 115.700 -0.031 0.000 2.428 183 S HA -0.041 4.426 4.470 -0.005 0.000 0.230 183 S C 2.054 176.633 174.600 -0.036 0.000 1.014 183 S CA 0.400 58.574 58.200 -0.044 0.000 0.957 183 S CB -0.388 62.754 63.200 -0.096 0.000 0.784 183 S HN 0.224 nan 8.310 nan 0.000 0.499 184 L N 1.141 122.343 121.223 -0.035 0.000 2.446 184 L HA 0.202 4.539 4.340 -0.005 0.000 0.219 184 L C 2.125 178.992 176.870 -0.005 0.000 1.116 184 L CA 0.742 55.568 54.840 -0.024 0.000 0.844 184 L CB -0.228 41.814 42.059 -0.029 0.000 0.970 184 L HN 0.475 nan 8.230 nan 0.000 0.457 185 K N 0.548 120.946 120.400 -0.003 0.000 2.437 185 K HA 0.218 4.535 4.320 -0.005 0.000 0.205 185 K C -0.108 176.495 176.600 0.005 0.000 1.026 185 K CA -0.167 56.121 56.287 0.002 0.000 1.153 185 K CB 0.356 32.856 32.500 -0.000 0.000 0.863 185 K HN 0.107 nan 8.250 nan 0.000 0.502 186 V N -0.641 119.280 119.914 0.011 0.000 2.555 186 V HA 0.501 4.618 4.120 -0.005 0.000 0.302 186 V C -0.276 175.838 176.094 0.033 0.000 1.038 186 V CA -1.272 61.036 62.300 0.013 0.000 0.887 186 V CB 1.406 33.238 31.823 0.014 0.000 0.991 186 V HN 0.411 nan 8.190 nan 0.000 0.434 187 R N 4.584 125.090 120.500 0.009 0.000 2.560 187 R HA 0.451 4.788 4.340 -0.005 0.000 0.270 187 R C -0.058 176.263 176.300 0.035 0.000 1.074 187 R CA -0.612 55.494 56.100 0.010 0.000 1.140 187 R CB 0.917 31.157 30.300 -0.099 0.000 1.073 187 R HN 0.992 nan 8.270 nan 0.000 0.527 188 W N 1.800 123.092 121.300 -0.014 0.000 2.183 188 W HA 0.450 5.109 4.660 -0.001 0.000 0.348 188 W C -0.636 175.878 176.519 -0.009 0.000 1.257 188 W CA -1.060 56.278 57.345 -0.012 0.000 1.324 188 W CB -0.022 29.430 29.460 -0.013 0.000 1.144 188 W HN 0.447 nan 8.180 nan 0.000 0.622 189 V N -0.293 119.647 119.914 0.043 0.000 2.769 189 V HA 0.609 4.726 4.120 -0.005 0.000 0.312 189 V C 0.571 176.669 176.094 0.006 0.000 1.061 189 V CA -0.608 61.581 62.300 -0.184 0.000 0.931 189 V CB 0.824 32.605 31.823 -0.069 0.000 1.010 189 V HN 0.806 nan 8.190 nan 0.000 0.433 190 T N 0.000 114.459 114.554 -0.158 0.000 3.816 190 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 190 T CA 0.000 62.145 62.100 0.075 0.000 1.349 190 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658