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 1qan_1_A DATA FIRST_RESID 9 DATA SEQUENCE SQNFITSKHN IDKIMTNIRL NEHDNIFEIG SGKGHFTLEL VQRCNFVTAI DATA SEQUENCE EIDHKLCKTT ENKLVDHDNF QVLNKDILQF KFPKNQSYKI FGNIPYNIST DATA SEQUENCE DIIRKIVFDS IADEIYLIVE YGFAKRLLNT KRSLALFLMA EVDISILSMV DATA SEQUENCE PREYFHPKPK VNSSLIRLNR KKSRISHKDK QKYNYFVMKW VNKEYKKIFT DATA SEQUENCE KNQFNNSLKH AGIDDLNNIS FEQFLSLFNS YKLFNK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.511 174.600 -0.149 0.000 1.055 9 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 9 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 10 Q N 1.302 120.968 119.800 -0.223 0.000 2.616 10 Q HA 0.426 4.770 4.340 0.007 0.000 0.250 10 Q C -1.542 174.034 176.000 -0.708 0.000 0.991 10 Q CA -0.437 55.089 55.803 -0.462 0.000 0.707 10 Q CB 1.037 29.571 28.738 -0.340 0.000 1.247 10 Q HN 0.367 nan 8.270 nan 0.000 0.491 11 N N 3.134 121.495 118.700 -0.566 0.000 2.558 11 N HA 0.297 5.041 4.740 0.007 0.000 0.242 11 N C -1.024 174.398 175.510 -0.146 0.000 0.979 11 N CA -0.153 52.700 53.050 -0.328 0.000 0.931 11 N CB 0.751 39.095 38.487 -0.239 0.000 1.122 11 N HN 0.270 nan 8.380 nan 0.000 0.508 12 F N 1.004 121.091 119.950 0.228 0.000 2.382 12 F HA 0.455 4.986 4.527 0.007 0.000 0.331 12 F C 1.166 177.047 175.800 0.136 0.000 1.121 12 F CA -0.621 57.480 58.000 0.168 0.000 1.183 12 F CB 1.079 40.095 39.000 0.027 0.000 1.207 12 F HN 0.150 nan 8.300 nan 0.000 0.555 13 I N 1.772 122.451 120.570 0.183 0.000 2.390 13 I HA 0.161 4.335 4.170 0.007 0.000 0.283 13 I C 0.396 176.346 176.117 -0.280 0.000 1.016 13 I CA -0.112 61.157 61.300 -0.051 0.000 1.151 13 I CB 1.383 39.350 38.000 -0.056 0.000 1.293 13 I HN 0.816 nan 8.210 nan 0.000 0.458 14 T N -0.291 114.082 114.554 -0.301 0.000 3.044 14 T HA 0.081 4.435 4.350 0.007 0.000 0.260 14 T C 0.752 175.337 174.700 -0.192 0.000 1.019 14 T CA -0.258 61.557 62.100 -0.474 0.000 0.921 14 T CB 0.301 68.860 68.868 -0.516 0.000 1.053 14 T HN 0.365 nan 8.240 nan 0.000 0.533 15 S N 1.559 117.153 115.700 -0.176 0.000 2.448 15 S HA 0.315 4.789 4.470 0.007 0.000 0.279 15 S C 1.338 175.868 174.600 -0.118 0.000 1.195 15 S CA -0.617 57.503 58.200 -0.134 0.000 1.051 15 S CB 0.970 64.069 63.200 -0.168 0.000 0.948 15 S HN 0.356 nan 8.310 nan 0.000 0.493 16 K N 4.192 124.552 120.400 -0.067 0.000 2.089 16 K HA -0.224 4.101 4.320 0.007 0.000 0.210 16 K C 1.668 178.227 176.600 -0.069 0.000 1.048 16 K CA 2.418 58.664 56.287 -0.068 0.000 0.926 16 K CB -0.743 31.732 32.500 -0.043 0.000 0.714 16 K HN 0.894 nan 8.250 nan 0.000 0.448 17 H N 0.064 119.055 119.070 -0.130 0.000 2.352 17 H HA -0.022 4.538 4.556 0.007 0.000 0.299 17 H C 1.461 176.701 175.328 -0.147 0.000 1.097 17 H CA 2.248 58.220 56.048 -0.127 0.000 1.311 17 H CB -0.036 29.645 29.762 -0.137 0.000 1.377 17 H HN 0.332 nan 8.280 nan 0.000 0.504 18 N N -0.050 118.524 118.700 -0.209 0.000 2.300 18 N HA -0.072 4.672 4.740 0.007 0.000 0.179 18 N C 2.078 177.525 175.510 -0.104 0.000 1.016 18 N CA 1.129 54.012 53.050 -0.277 0.000 0.876 18 N CB 0.001 38.145 38.487 -0.572 0.000 0.979 18 N HN 0.431 nan 8.380 nan 0.000 0.432 19 I N 1.528 122.009 120.570 -0.148 0.000 2.226 19 I HA -0.245 3.930 4.170 0.007 0.000 0.245 19 I C 1.536 177.619 176.117 -0.056 0.000 1.100 19 I CA 1.162 62.377 61.300 -0.142 0.000 1.374 19 I CB -0.191 37.634 38.000 -0.292 0.000 1.057 19 I HN -0.022 nan 8.210 nan 0.000 0.413 20 D N 1.089 121.420 120.400 -0.115 0.000 2.144 20 D HA -0.156 4.488 4.640 0.007 0.000 0.199 20 D C 2.155 178.403 176.300 -0.086 0.000 0.984 20 D CA 1.175 55.110 54.000 -0.108 0.000 0.834 20 D CB -0.186 40.527 40.800 -0.145 0.000 0.955 20 D HN 0.352 nan 8.370 nan 0.000 0.465 21 K N 0.413 120.748 120.400 -0.108 0.000 2.026 21 K HA -0.078 4.246 4.320 0.007 0.000 0.208 21 K C 2.374 178.993 176.600 0.032 0.000 1.048 21 K CA 0.745 57.006 56.287 -0.045 0.000 0.929 21 K CB -0.112 32.383 32.500 -0.009 0.000 0.713 21 K HN 0.165 nan 8.250 nan 0.000 0.439 22 I N 0.945 121.573 120.570 0.097 0.000 2.226 22 I HA -0.277 3.898 4.170 0.007 0.000 0.245 22 I C 2.343 178.497 176.117 0.062 0.000 1.100 22 I CA 0.961 62.342 61.300 0.136 0.000 1.374 22 I CB -0.230 37.942 38.000 0.287 0.000 1.057 22 I HN 0.195 nan 8.210 nan 0.000 0.413 23 M N -0.158 119.466 119.600 0.040 0.000 2.358 23 M HA -0.160 4.324 4.480 0.007 0.000 0.264 23 M C 2.327 178.585 176.300 -0.070 0.000 1.064 23 M CA 1.567 56.835 55.300 -0.053 0.000 1.093 23 M CB -1.621 30.944 32.600 -0.058 0.000 1.401 23 M HN 0.217 nan 8.290 nan 0.000 0.440 24 T N 1.318 115.850 114.554 -0.036 0.000 2.759 24 T HA -0.146 4.208 4.350 0.007 0.000 0.269 24 T C 1.352 176.037 174.700 -0.024 0.000 1.042 24 T CA 1.670 63.752 62.100 -0.030 0.000 1.140 24 T CB -0.266 68.593 68.868 -0.016 0.000 0.864 24 T HN 0.470 nan 8.240 nan 0.000 0.455 25 N N 0.095 118.785 118.700 -0.016 0.000 2.422 25 N HA 0.201 4.945 4.740 0.007 0.000 0.181 25 N C 0.045 175.529 175.510 -0.043 0.000 1.080 25 N CA 0.256 53.310 53.050 0.008 0.000 0.893 25 N CB 0.166 38.685 38.487 0.053 0.000 0.973 25 N HN 0.385 nan 8.380 nan 0.000 0.456 26 I N 1.371 121.821 120.570 -0.199 0.000 2.281 26 I HA 0.178 4.353 4.170 0.007 0.000 0.293 26 I C -0.063 175.874 176.117 -0.300 0.000 1.085 26 I CA -0.427 60.546 61.300 -0.546 0.000 1.257 26 I CB 0.720 38.327 38.000 -0.655 0.000 1.430 26 I HN -0.181 nan 8.210 nan 0.000 0.489 27 R N 6.378 126.818 120.500 -0.100 0.000 4.071 27 R HA 0.406 4.751 4.340 0.007 0.000 0.220 27 R C -0.694 175.642 176.300 0.059 0.000 1.614 27 R CA -0.008 56.103 56.100 0.019 0.000 1.505 27 R CB -0.307 30.049 30.300 0.093 0.000 1.384 27 R HN 0.550 nan 8.270 nan 0.000 0.758 28 L N 1.397 122.610 121.223 -0.017 0.000 2.343 28 L HA 0.418 4.762 4.340 0.007 0.000 0.275 28 L C 0.470 177.341 176.870 0.001 0.000 1.056 28 L CA -0.785 54.077 54.840 0.037 0.000 0.804 28 L CB 1.056 43.120 42.059 0.007 0.000 1.203 28 L HN 0.504 nan 8.230 nan 0.000 0.440 29 N N 0.809 119.518 118.700 0.015 0.000 2.457 29 N HA 0.115 4.860 4.740 0.007 0.000 0.290 29 N C 0.328 175.791 175.510 -0.078 0.000 1.232 29 N CA -0.736 52.289 53.050 -0.041 0.000 0.852 29 N CB 1.204 39.665 38.487 -0.042 0.000 1.313 29 N HN 0.713 nan 8.380 nan 0.000 0.522 30 E N -0.400 119.687 120.200 -0.189 0.000 2.284 30 E HA -0.244 4.111 4.350 0.007 0.000 0.200 30 E C 0.287 176.778 176.600 -0.182 0.000 1.008 30 E CA 1.522 57.784 56.400 -0.230 0.000 0.829 30 E CB -0.469 29.027 29.700 -0.340 0.000 0.744 30 E HN 0.554 nan 8.360 nan 0.000 0.491 31 H N 0.375 119.482 119.070 0.062 0.000 2.586 31 H HA 0.209 4.769 4.556 0.007 0.000 0.273 31 H C -0.220 175.165 175.328 0.095 0.000 0.997 31 H CA -0.029 56.063 56.048 0.073 0.000 1.177 31 H CB 0.133 29.932 29.762 0.062 0.000 1.471 31 H HN 0.154 nan 8.280 nan 0.000 0.538 32 D N 1.730 122.235 120.400 0.176 0.000 2.304 32 D HA 0.068 4.712 4.640 0.007 0.000 0.250 32 D C 0.086 176.507 176.300 0.201 0.000 1.107 32 D CA -0.118 53.992 54.000 0.183 0.000 0.885 32 D CB 0.943 41.839 40.800 0.159 0.000 1.192 32 D HN 0.079 nan 8.370 nan 0.000 0.436 33 N N 1.296 120.145 118.700 0.249 0.000 2.455 33 N HA 0.303 5.048 4.740 0.007 0.000 0.280 33 N C -0.509 175.182 175.510 0.302 0.000 1.055 33 N CA -0.337 52.877 53.050 0.273 0.000 0.961 33 N CB 1.044 39.698 38.487 0.279 0.000 1.121 33 N HN 0.244 nan 8.380 nan 0.000 0.476 34 I N 2.196 122.888 120.570 0.203 0.000 2.569 34 I HA 0.408 4.583 4.170 0.007 0.000 0.296 34 I C -0.713 175.444 176.117 0.068 0.000 1.028 34 I CA -0.648 60.786 61.300 0.223 0.000 1.082 34 I CB 1.014 39.114 38.000 0.167 0.000 1.264 34 I HN 0.325 nan 8.210 nan 0.000 0.429 35 F N 3.172 123.294 119.950 0.287 0.000 2.402 35 F HA 0.358 4.889 4.527 0.007 0.000 0.355 35 F C 0.671 176.602 175.800 0.217 0.000 1.123 35 F CA -0.596 57.551 58.000 0.246 0.000 1.021 35 F CB 1.294 40.513 39.000 0.365 0.000 1.160 35 F HN 0.425 nan 8.300 nan 0.000 0.451 36 E N 4.595 124.952 120.200 0.262 0.000 2.175 36 E HA 0.442 4.797 4.350 0.007 0.000 0.278 36 E C -0.894 175.819 176.600 0.187 0.000 0.969 36 E CA -0.551 56.007 56.400 0.263 0.000 0.796 36 E CB 1.003 30.858 29.700 0.258 0.000 1.104 36 E HN 0.568 nan 8.360 nan 0.000 0.395 37 I N 4.069 124.726 120.570 0.145 0.000 2.301 37 I HA 0.269 4.443 4.170 0.007 0.000 0.292 37 I C 0.608 176.773 176.117 0.079 0.000 1.046 37 I CA -0.013 61.337 61.300 0.083 0.000 1.282 37 I CB 0.934 38.961 38.000 0.045 0.000 1.409 37 I HN 0.871 nan 8.210 nan 0.000 0.484 38 G N 4.486 113.338 108.800 0.086 0.000 2.531 38 G HA2 -0.245 3.719 3.960 0.007 0.000 0.283 38 G HA3 -0.245 3.719 3.960 0.007 0.000 0.283 38 G C 0.790 175.801 174.900 0.185 0.000 1.068 38 G CA 0.281 45.449 45.100 0.114 0.000 1.273 38 G HN 0.847 nan 8.290 nan 0.000 0.532 39 S N 0.338 116.143 115.700 0.175 0.000 2.442 39 S HA 0.269 4.743 4.470 0.007 0.000 0.236 39 S C 2.703 177.455 174.600 0.255 0.000 1.007 39 S CA 1.337 59.660 58.200 0.205 0.000 0.965 39 S CB -0.179 63.096 63.200 0.124 0.000 0.773 39 S HN 2.666 nan 8.310 nan 0.000 0.504 40 G N 2.628 111.588 108.800 0.268 0.000 2.629 40 G HA2 -0.381 3.583 3.960 0.007 0.000 0.313 40 G HA3 -0.381 3.583 3.960 0.007 0.000 0.313 40 G C 0.477 175.509 174.900 0.220 0.000 1.217 40 G CA 0.607 45.943 45.100 0.393 0.000 0.994 40 G HN 0.504 nan 8.290 nan 0.000 0.549 41 K N 2.076 122.575 120.400 0.165 0.000 2.437 41 K HA 0.396 4.721 4.320 0.007 0.000 0.198 41 K C 1.609 178.213 176.600 0.007 0.000 1.024 41 K CA 0.781 57.076 56.287 0.012 0.000 1.148 41 K CB 0.137 32.568 32.500 -0.116 0.000 0.860 41 K HN 1.819 nan 8.250 nan 0.000 0.515 42 G N 1.301 110.142 108.800 0.069 0.000 2.159 42 G HA2 -0.304 3.660 3.960 0.007 0.000 0.256 42 G HA3 -0.304 3.660 3.960 0.007 0.000 0.256 42 G C 0.389 175.206 174.900 -0.139 0.000 0.977 42 G CA 0.581 45.646 45.100 -0.057 0.000 0.652 42 G HN 0.444 nan 8.290 nan 0.000 0.531 43 H N -0.964 118.055 119.070 -0.085 0.000 2.353 43 H HA 0.130 4.691 4.556 0.007 0.000 0.300 43 H C 2.227 177.389 175.328 -0.277 0.000 1.090 43 H CA 2.069 57.992 56.048 -0.209 0.000 1.327 43 H CB -0.277 29.317 29.762 -0.281 0.000 1.383 43 H HN 0.486 nan 8.280 nan 0.000 0.508 44 F N -0.041 119.944 119.950 0.058 0.000 2.335 44 F HA -0.056 4.475 4.527 0.007 0.000 0.296 44 F C 2.390 178.082 175.800 -0.181 0.000 1.091 44 F CA 1.044 58.981 58.000 -0.105 0.000 1.399 44 F CB -0.582 38.360 39.000 -0.097 0.000 1.067 44 F HN 0.038 nan 8.300 nan 0.000 0.520 45 T N 0.848 115.436 114.554 0.056 0.000 2.759 45 T HA -0.224 4.131 4.350 0.007 0.000 0.269 45 T C 2.010 176.574 174.700 -0.227 0.000 1.042 45 T CA 1.340 63.389 62.100 -0.086 0.000 1.140 45 T CB -0.565 68.239 68.868 -0.107 0.000 0.864 45 T HN 0.125 nan 8.240 nan 0.000 0.455 46 L N 1.270 122.350 121.223 -0.237 0.000 2.093 46 L HA -0.008 4.336 4.340 0.007 0.000 0.208 46 L C 2.191 178.886 176.870 -0.293 0.000 1.085 46 L CA 1.736 56.395 54.840 -0.302 0.000 0.755 46 L CB -0.546 41.361 42.059 -0.254 0.000 0.904 46 L HN 0.043 nan 8.230 nan 0.000 0.435 47 E N -0.426 119.646 120.200 -0.212 0.000 2.158 47 E HA -0.074 4.280 4.350 0.007 0.000 0.191 47 E C 2.298 178.779 176.600 -0.198 0.000 0.982 47 E CA 1.014 57.303 56.400 -0.186 0.000 0.823 47 E CB -0.273 29.346 29.700 -0.136 0.000 0.766 47 E HN 0.510 nan 8.360 nan 0.000 0.468 48 L N 0.954 122.056 121.223 -0.202 0.000 2.093 48 L HA -0.112 4.232 4.340 0.007 0.000 0.208 48 L C 2.577 179.335 176.870 -0.186 0.000 1.085 48 L CA 0.956 55.685 54.840 -0.184 0.000 0.755 48 L CB -0.657 41.307 42.059 -0.159 0.000 0.904 48 L HN 0.050 nan 8.230 nan 0.000 0.435 49 V N -3.337 116.416 119.914 -0.268 0.000 2.667 49 V HA -0.199 3.925 4.120 0.007 0.000 0.252 49 V C 2.013 177.947 176.094 -0.268 0.000 1.065 49 V CA 1.220 63.347 62.300 -0.288 0.000 1.083 49 V CB -0.585 30.981 31.823 -0.429 0.000 0.692 49 V HN 0.472 nan 8.190 nan 0.000 0.468 50 Q N 0.030 119.649 119.800 -0.301 0.000 2.269 50 Q HA 0.013 4.358 4.340 0.007 0.000 0.201 50 Q C 2.396 178.328 176.000 -0.114 0.000 0.946 50 Q CA 1.295 56.982 55.803 -0.194 0.000 0.877 50 Q CB 0.039 28.669 28.738 -0.180 0.000 0.963 50 Q HN 0.654 nan 8.270 nan 0.000 0.472 51 R N -0.954 119.472 120.500 -0.123 0.000 2.156 51 R HA 0.100 4.444 4.340 0.007 0.000 0.207 51 R C 0.054 176.310 176.300 -0.073 0.000 1.040 51 R CA 0.487 56.530 56.100 -0.096 0.000 1.013 51 R CB 0.450 30.684 30.300 -0.109 0.000 0.931 51 R HN 0.114 nan 8.270 nan 0.000 0.465 52 C N -0.539 118.724 119.300 -0.062 0.000 2.407 52 C HA 0.321 4.786 4.460 0.007 0.000 0.366 52 C C 1.439 176.445 174.990 0.027 0.000 1.213 52 C CA -0.944 58.067 59.018 -0.012 0.000 2.011 52 C CB 1.454 29.200 27.740 0.010 0.000 2.306 52 C HN 0.574 nan 8.230 nan 0.000 0.527 53 N N -0.306 118.448 118.700 0.090 0.000 2.058 53 N HA -0.102 4.642 4.740 0.007 0.000 0.191 53 N C -0.186 175.465 175.510 0.234 0.000 1.037 53 N CA 1.616 54.761 53.050 0.157 0.000 0.848 53 N CB 0.113 38.719 38.487 0.199 0.000 1.021 53 N HN 0.652 nan 8.380 nan 0.000 0.422 54 F N -0.099 119.876 119.950 0.042 0.000 2.665 54 F HA 0.431 4.962 4.527 0.007 0.000 0.308 54 F C -1.636 174.164 175.800 -0.001 0.000 1.112 54 F CA -0.780 57.238 58.000 0.030 0.000 0.972 54 F CB 1.498 40.509 39.000 0.017 0.000 1.295 54 F HN -0.338 nan 8.300 nan 0.000 0.440 55 V N 3.079 122.636 119.914 -0.595 0.000 2.577 55 V HA 0.478 4.602 4.120 0.007 0.000 0.303 55 V C -0.774 175.093 176.094 -0.378 0.000 1.042 55 V CA -0.676 61.437 62.300 -0.312 0.000 0.872 55 V CB 1.899 33.601 31.823 -0.202 0.000 0.998 55 V HN 0.804 nan 8.190 nan 0.000 0.423 56 T N 4.423 118.837 114.554 -0.232 0.000 2.821 56 T HA 0.598 4.952 4.350 0.007 0.000 0.307 56 T C 0.200 174.854 174.700 -0.078 0.000 1.034 56 T CA -0.150 61.856 62.100 -0.157 0.000 0.953 56 T CB 1.138 69.801 68.868 -0.343 0.000 0.968 56 T HN 0.915 nan 8.240 nan 0.000 0.462 57 A N 4.652 127.477 122.820 0.007 0.000 2.309 57 A HA 0.640 4.964 4.320 0.007 0.000 0.290 57 A C 0.070 177.661 177.584 0.012 0.000 1.206 57 A CA -0.536 51.525 52.037 0.040 0.000 0.850 57 A CB -0.126 18.915 19.000 0.069 0.000 1.118 57 A HN 0.891 nan 8.150 nan 0.000 0.523 58 I N 2.377 122.935 120.570 -0.019 0.000 2.307 58 I HA 0.345 4.519 4.170 0.007 0.000 0.289 58 I C -0.139 175.975 176.117 -0.004 0.000 1.021 58 I CA -0.241 61.005 61.300 -0.091 0.000 1.224 58 I CB 1.323 39.160 38.000 -0.272 0.000 1.376 58 I HN 0.701 nan 8.210 nan 0.000 0.470 59 E N 6.077 126.293 120.200 0.027 0.000 2.224 59 E HA 0.329 4.684 4.350 0.007 0.000 0.265 59 E C -0.037 176.603 176.600 0.066 0.000 0.878 59 E CA -0.458 55.978 56.400 0.060 0.000 0.759 59 E CB 1.871 31.619 29.700 0.080 0.000 1.164 59 E HN 0.608 nan 8.360 nan 0.000 0.414 60 I N 2.457 123.067 120.570 0.067 0.000 2.333 60 I HA -0.024 4.151 4.170 0.007 0.000 0.246 60 I C 0.402 176.575 176.117 0.094 0.000 1.106 60 I CA 0.568 61.912 61.300 0.073 0.000 1.411 60 I CB 0.336 38.371 38.000 0.059 0.000 1.082 60 I HN 0.566 nan 8.210 nan 0.000 0.420 61 D N 0.483 120.941 120.400 0.096 0.000 2.348 61 D HA -0.138 4.506 4.640 0.007 0.000 0.259 61 D C 1.167 177.527 176.300 0.101 0.000 1.296 61 D CA 0.273 54.337 54.000 0.106 0.000 0.931 61 D CB 0.654 41.517 40.800 0.105 0.000 1.067 61 D HN 0.370 nan 8.370 nan 0.000 0.503 62 H N 4.602 123.706 119.070 0.057 0.000 2.362 62 H HA -0.269 4.292 4.556 0.007 0.000 0.294 62 H C 1.687 177.046 175.328 0.052 0.000 1.113 62 H CA 2.800 58.879 56.048 0.051 0.000 1.253 62 H CB 0.257 30.045 29.762 0.043 0.000 1.363 62 H HN 0.321 nan 8.280 nan 0.000 0.494 63 K N 0.630 120.792 120.400 -0.397 0.000 2.026 63 K HA -0.052 4.272 4.320 0.007 0.000 0.208 63 K C 2.354 178.850 176.600 -0.174 0.000 1.048 63 K CA 1.840 57.911 56.287 -0.360 0.000 0.929 63 K CB -0.626 31.797 32.500 -0.129 0.000 0.713 63 K HN 0.482 nan 8.250 nan 0.000 0.439 64 L N 0.389 121.579 121.223 -0.056 0.000 2.187 64 L HA -0.247 4.097 4.340 0.007 0.000 0.213 64 L C 2.448 179.317 176.870 -0.002 0.000 1.100 64 L CA 1.070 55.911 54.840 0.002 0.000 0.765 64 L CB -0.586 41.528 42.059 0.092 0.000 0.904 64 L HN 0.340 nan 8.230 nan 0.000 0.437 65 C N -0.320 118.972 119.300 -0.013 0.000 2.425 65 C HA -0.154 4.311 4.460 0.007 0.000 0.277 65 C C 2.876 177.870 174.990 0.006 0.000 1.280 65 C CA 0.773 59.803 59.018 0.019 0.000 1.744 65 C CB -0.548 27.218 27.740 0.042 0.000 1.989 65 C HN 0.430 nan 8.230 nan 0.000 0.491 66 K N 1.354 121.722 120.400 -0.053 0.000 2.025 66 K HA -0.088 4.237 4.320 0.007 0.000 0.207 66 K C 1.940 178.521 176.600 -0.031 0.000 1.049 66 K CA 2.054 58.316 56.287 -0.041 0.000 0.933 66 K CB -0.986 31.459 32.500 -0.091 0.000 0.714 66 K HN 0.408 nan 8.250 nan 0.000 0.438 67 T N 0.278 114.801 114.554 -0.051 0.000 2.684 67 T HA -0.136 4.218 4.350 0.007 0.000 0.267 67 T C 1.722 176.385 174.700 -0.061 0.000 1.036 67 T CA 2.046 64.111 62.100 -0.059 0.000 1.148 67 T CB -0.643 68.182 68.868 -0.071 0.000 0.863 67 T HN 0.357 nan 8.240 nan 0.000 0.436 68 T N 1.681 116.212 114.554 -0.039 0.000 2.684 68 T HA -0.129 4.225 4.350 0.007 0.000 0.267 68 T C 1.950 176.608 174.700 -0.070 0.000 1.036 68 T CA 1.477 63.544 62.100 -0.056 0.000 1.148 68 T CB -0.344 68.520 68.868 -0.006 0.000 0.863 68 T HN 0.497 nan 8.240 nan 0.000 0.436 69 E N 0.752 120.963 120.200 0.018 0.000 2.070 69 E HA -0.171 4.183 4.350 0.007 0.000 0.197 69 E C 2.313 178.933 176.600 0.033 0.000 1.004 69 E CA 1.158 57.617 56.400 0.099 0.000 0.805 69 E CB -0.057 29.722 29.700 0.131 0.000 0.744 69 E HN 0.352 nan 8.360 nan 0.000 0.451 70 N N 0.562 119.257 118.700 -0.010 0.000 2.120 70 N HA -0.186 4.558 4.740 0.007 0.000 0.188 70 N C 1.591 177.062 175.510 -0.065 0.000 1.024 70 N CA 0.990 54.023 53.050 -0.028 0.000 0.852 70 N CB -0.237 38.225 38.487 -0.041 0.000 1.003 70 N HN 0.093 nan 8.380 nan 0.000 0.424 71 K N 0.782 121.116 120.400 -0.110 0.000 2.283 71 K HA 0.055 4.379 4.320 0.007 0.000 0.202 71 K C 1.012 177.523 176.600 -0.147 0.000 1.048 71 K CA 0.585 56.780 56.287 -0.153 0.000 0.948 71 K CB 0.080 32.445 32.500 -0.225 0.000 0.742 71 K HN 0.134 nan 8.250 nan 0.000 0.458 72 L N 0.781 121.896 121.223 -0.179 0.000 2.791 72 L HA 0.059 4.404 4.340 0.007 0.000 0.239 72 L C 1.568 178.428 176.870 -0.017 0.000 1.203 72 L CA -0.324 54.380 54.840 -0.226 0.000 1.002 72 L CB 0.405 41.951 42.059 -0.856 0.000 1.295 72 L HN 0.021 nan 8.230 nan 0.000 0.504 73 V N 0.603 120.517 119.914 -0.001 0.000 2.250 73 V HA -0.322 3.802 4.120 0.007 0.000 0.250 73 V C 1.572 177.660 176.094 -0.011 0.000 1.060 73 V CA 2.289 64.601 62.300 0.020 0.000 1.030 73 V CB -0.049 31.763 31.823 -0.019 0.000 0.643 73 V HN 0.531 nan 8.190 nan 0.000 0.445 74 D N -1.060 119.263 120.400 -0.128 0.000 2.323 74 D HA 0.098 4.742 4.640 0.007 0.000 0.239 74 D C 0.147 176.142 176.300 -0.508 0.000 1.129 74 D CA 0.317 54.136 54.000 -0.302 0.000 0.865 74 D CB -0.247 40.310 40.800 -0.405 0.000 0.913 74 D HN 0.622 nan 8.370 nan 0.000 0.517 75 H N -0.520 118.580 119.070 0.051 0.000 2.821 75 H HA 0.214 4.774 4.556 0.007 0.000 0.373 75 H C 0.341 175.821 175.328 0.254 0.000 1.165 75 H CA -0.497 55.605 56.048 0.090 0.000 1.154 75 H CB 2.225 31.974 29.762 -0.020 0.000 1.765 75 H HN -0.096 nan 8.280 nan 0.000 0.549 76 D N -0.240 120.354 120.400 0.323 0.000 2.469 76 D HA -0.058 4.586 4.640 0.007 0.000 0.240 76 D C 0.497 176.903 176.300 0.177 0.000 1.087 76 D CA 0.144 54.272 54.000 0.214 0.000 0.876 76 D CB 0.676 41.550 40.800 0.125 0.000 1.160 76 D HN 0.644 nan 8.370 nan 0.000 0.497 77 N N 1.075 119.900 118.700 0.207 0.000 3.210 77 N HA 0.131 4.875 4.740 0.007 0.000 0.314 77 N C -0.362 174.896 175.510 -0.420 0.000 1.291 77 N CA -0.155 52.959 53.050 0.106 0.000 1.202 77 N CB -0.556 38.020 38.487 0.150 0.000 1.475 77 N HN 0.052 nan 8.380 nan 0.000 0.554 78 F N -1.447 118.061 119.950 -0.737 0.000 3.052 78 F HA 0.451 4.983 4.527 0.007 0.000 0.323 78 F C -2.128 173.411 175.800 -0.435 0.000 1.178 78 F CA -1.271 56.103 58.000 -1.043 0.000 0.892 78 F CB 1.083 39.770 39.000 -0.521 0.000 1.416 78 F HN 0.210 nan 8.300 nan 0.000 0.488 79 Q N 0.671 120.231 119.800 -0.400 0.000 2.527 79 Q HA 0.707 5.051 4.340 0.007 0.000 0.280 79 Q C -2.489 173.555 176.000 0.073 0.000 0.977 79 Q CA -1.224 54.429 55.803 -0.249 0.000 0.837 79 Q CB 2.658 31.410 28.738 0.022 0.000 1.454 79 Q HN 0.748 nan 8.270 nan 0.000 0.387 80 V N 2.387 122.355 119.914 0.091 0.000 2.443 80 V HA 0.443 4.567 4.120 0.007 0.000 0.293 80 V C -0.608 175.540 176.094 0.091 0.000 1.021 80 V CA -0.571 61.809 62.300 0.132 0.000 0.848 80 V CB 1.301 33.231 31.823 0.178 0.000 0.998 80 V HN 0.662 nan 8.190 nan 0.000 0.424 81 L N 3.731 125.001 121.223 0.078 0.000 2.295 81 L HA 0.525 4.869 4.340 0.007 0.000 0.285 81 L C 0.274 177.188 176.870 0.074 0.000 1.035 81 L CA -0.526 54.365 54.840 0.085 0.000 0.806 81 L CB 1.471 43.598 42.059 0.114 0.000 1.214 81 L HN 0.610 nan 8.230 nan 0.000 0.426 82 N N 3.803 122.558 118.700 0.092 0.000 3.034 82 N HA 0.150 4.894 4.740 0.007 0.000 0.265 82 N C -0.869 174.696 175.510 0.091 0.000 1.166 82 N CA -0.088 53.020 53.050 0.096 0.000 1.081 82 N CB 0.179 38.742 38.487 0.127 0.000 1.378 82 N HN 0.385 nan 8.380 nan 0.000 0.520 83 K N 0.488 120.935 120.400 0.078 0.000 2.409 83 K HA 0.294 4.619 4.320 0.007 0.000 0.252 83 K C -1.212 175.428 176.600 0.067 0.000 1.036 83 K CA -0.762 55.581 56.287 0.093 0.000 0.871 83 K CB 0.913 33.513 32.500 0.167 0.000 1.374 83 K HN 0.299 nan 8.250 nan 0.000 0.459 84 D N 1.250 121.699 120.400 0.082 0.000 2.329 84 D HA 0.110 4.755 4.640 0.007 0.000 0.232 84 D C 0.971 177.320 176.300 0.083 0.000 1.088 84 D CA -0.540 53.500 54.000 0.067 0.000 0.835 84 D CB 0.829 41.667 40.800 0.063 0.000 1.078 84 D HN 0.386 nan 8.370 nan 0.000 0.495 85 I N 4.503 125.106 120.570 0.055 0.000 2.236 85 I HA -0.277 3.897 4.170 0.007 0.000 0.249 85 I C 1.641 177.846 176.117 0.147 0.000 1.102 85 I CA 1.301 62.649 61.300 0.079 0.000 1.365 85 I CB -0.116 37.930 38.000 0.077 0.000 1.051 85 I HN 0.500 nan 8.210 nan 0.000 0.420 86 L N 0.035 121.322 121.223 0.107 0.000 2.265 86 L HA -0.152 4.192 4.340 0.007 0.000 0.215 86 L C 1.940 178.875 176.870 0.108 0.000 1.117 86 L CA 1.518 56.421 54.840 0.104 0.000 0.782 86 L CB -0.835 41.263 42.059 0.065 0.000 0.914 86 L HN 0.414 nan 8.230 nan 0.000 0.441 87 Q N -2.227 117.638 119.800 0.108 0.000 2.194 87 Q HA 0.181 4.525 4.340 0.007 0.000 0.214 87 Q C 0.116 176.168 176.000 0.087 0.000 0.838 87 Q CA -0.280 55.573 55.803 0.083 0.000 0.972 87 Q CB 0.105 28.880 28.738 0.062 0.000 1.131 87 Q HN 0.251 nan 8.270 nan 0.000 0.498 88 F N 3.195 123.099 119.950 -0.076 0.000 2.418 88 F HA 0.148 4.680 4.527 0.007 0.000 0.341 88 F C 0.224 175.867 175.800 -0.262 0.000 1.120 88 F CA -0.501 57.371 58.000 -0.213 0.000 1.232 88 F CB 0.734 39.508 39.000 -0.376 0.000 1.175 88 F HN -0.189 nan 8.300 nan 0.000 0.569 89 K N 5.990 125.763 120.400 -1.046 0.000 2.389 89 K HA 0.383 4.707 4.320 0.007 0.000 0.261 89 K C -1.364 174.664 176.600 -0.953 0.000 1.014 89 K CA -0.511 55.358 56.287 -0.697 0.000 0.920 89 K CB 0.742 32.994 32.500 -0.413 0.000 1.149 89 K HN 0.301 nan 8.250 nan 0.000 0.444 90 F N 2.627 122.341 119.950 -0.393 0.000 2.450 90 F HA 0.224 4.756 4.527 0.008 0.000 0.339 90 F C -1.513 174.125 175.800 -0.270 0.000 1.146 90 F CA -1.909 55.871 58.000 -0.366 0.000 1.267 90 F CB 0.026 38.902 39.000 -0.207 0.000 1.178 90 F HN 0.396 nan 8.300 nan 0.000 0.585 91 P HA 0.094 nan 4.420 nan 0.000 0.269 91 P C -0.357 177.043 177.300 0.166 0.000 1.215 91 P CA -0.004 63.098 63.100 0.003 0.000 0.780 91 P CB 0.667 32.357 31.700 -0.016 0.000 0.898 92 K N 0.677 121.155 120.400 0.129 0.000 2.391 92 K HA 0.151 4.475 4.320 0.007 0.000 0.197 92 K C -0.042 176.632 176.600 0.124 0.000 1.087 92 K CA 0.364 56.730 56.287 0.131 0.000 1.012 92 K CB 0.209 32.752 32.500 0.072 0.000 0.925 92 K HN 0.324 nan 8.250 nan 0.000 0.547 93 N N 1.655 120.430 118.700 0.124 0.000 2.644 93 N HA 0.097 4.842 4.740 0.007 0.000 0.313 93 N C -1.496 174.095 175.510 0.134 0.000 1.863 93 N CA -0.189 52.922 53.050 0.102 0.000 0.918 93 N CB 0.969 39.494 38.487 0.064 0.000 1.320 93 N HN 0.042 nan 8.380 nan 0.000 0.490 94 Q N -0.351 119.578 119.800 0.216 0.000 2.435 94 Q HA 0.460 4.804 4.340 0.007 0.000 0.282 94 Q C -1.405 174.789 176.000 0.323 0.000 1.020 94 Q CA -0.622 55.341 55.803 0.267 0.000 0.820 94 Q CB 1.451 30.378 28.738 0.315 0.000 1.436 94 Q HN 0.130 nan 8.270 nan 0.000 0.395 95 S N 2.601 118.450 115.700 0.249 0.000 2.457 95 S HA 0.633 5.108 4.470 0.007 0.000 0.289 95 S C -1.401 173.385 174.600 0.311 0.000 1.163 95 S CA -0.348 57.943 58.200 0.152 0.000 1.078 95 S CB 0.145 63.403 63.200 0.097 0.000 0.987 95 S HN 0.456 nan 8.310 nan 0.000 0.482 96 Y N 0.123 120.527 120.300 0.173 0.000 2.609 96 Y HA 0.741 5.296 4.550 0.008 0.000 0.336 96 Y C -1.064 174.959 175.900 0.204 0.000 1.129 96 Y CA -1.437 56.817 58.100 0.256 0.000 1.040 96 Y CB 0.943 39.682 38.460 0.464 0.000 1.310 96 Y HN 0.352 nan 8.280 nan 0.000 0.460 97 K N 1.928 122.550 120.400 0.369 0.000 2.350 97 K HA 0.789 5.113 4.320 0.007 0.000 0.241 97 K C -1.493 175.334 176.600 0.378 0.000 0.994 97 K CA -0.865 55.569 56.287 0.246 0.000 0.839 97 K CB 2.891 35.522 32.500 0.218 0.000 1.244 97 K HN 0.690 nan 8.250 nan 0.000 0.443 98 I N 1.436 122.174 120.570 0.279 0.000 2.608 98 I HA 0.435 4.609 4.170 0.007 0.000 0.295 98 I C -1.218 175.087 176.117 0.313 0.000 1.049 98 I CA -0.896 60.587 61.300 0.304 0.000 1.063 98 I CB 1.487 39.590 38.000 0.171 0.000 1.248 98 I HN 0.494 nan 8.210 nan 0.000 0.424 99 F N 3.771 123.824 119.950 0.171 0.000 2.588 99 F HA 0.881 5.412 4.527 0.007 0.000 0.314 99 F C -0.333 175.500 175.800 0.054 0.000 1.069 99 F CA -0.382 57.678 58.000 0.100 0.000 0.931 99 F CB 2.370 41.384 39.000 0.023 0.000 1.260 99 F HN 0.422 nan 8.300 nan 0.000 0.465 100 G N 3.004 110.941 108.800 -1.438 0.000 2.657 100 G HA2 0.234 4.199 3.960 0.007 0.000 0.303 100 G HA3 0.234 4.199 3.960 0.007 0.000 0.303 100 G C -2.493 171.923 174.900 -0.806 0.000 1.457 100 G CA -1.087 43.511 45.100 -0.836 0.000 0.982 100 G HN 0.769 nan 8.290 nan 0.000 0.583 101 N N 1.614 120.067 118.700 -0.412 0.000 2.589 101 N HA 0.475 5.219 4.740 0.007 0.000 0.232 101 N C 0.403 175.888 175.510 -0.041 0.000 1.015 101 N CA -0.724 52.255 53.050 -0.119 0.000 0.931 101 N CB 0.305 38.906 38.487 0.190 0.000 1.150 101 N HN 0.685 nan 8.380 nan 0.000 0.512 102 I N -0.131 120.384 120.570 -0.091 0.000 2.676 102 I HA 0.738 4.912 4.170 0.007 0.000 0.309 102 I C -2.245 173.807 176.117 -0.108 0.000 0.990 102 I CA -2.602 58.643 61.300 -0.091 0.000 1.168 102 I CB 1.315 39.245 38.000 -0.118 0.000 1.343 102 I HN 0.234 nan 8.210 nan 0.000 0.482 103 P HA 0.052 nan 4.420 nan 0.000 0.271 103 P C -0.337 176.874 177.300 -0.148 0.000 1.216 103 P CA -0.019 63.012 63.100 -0.115 0.000 0.776 103 P CB 0.364 32.006 31.700 -0.097 0.000 0.881 104 Y N 4.398 124.552 120.300 -0.244 0.000 2.200 104 Y HA -0.243 4.311 4.550 0.007 0.000 0.290 104 Y C 1.907 177.656 175.900 -0.252 0.000 1.137 104 Y CA 1.970 59.891 58.100 -0.299 0.000 1.163 104 Y CB -0.585 37.732 38.460 -0.239 0.000 0.988 104 Y HN 0.365 nan 8.280 nan 0.000 0.518 105 N N 1.520 120.038 118.700 -0.304 0.000 2.334 105 N HA -0.210 4.534 4.740 0.007 0.000 0.187 105 N C 1.111 176.437 175.510 -0.306 0.000 1.016 105 N CA 2.064 54.925 53.050 -0.315 0.000 0.879 105 N CB -0.803 37.616 38.487 -0.114 0.000 0.965 105 N HN 0.721 nan 8.380 nan 0.000 0.438 106 I N -4.417 115.987 120.570 -0.277 0.000 3.817 106 I HA 0.355 4.529 4.170 0.007 0.000 0.325 106 I C 0.807 176.792 176.117 -0.220 0.000 1.550 106 I CA -0.515 60.667 61.300 -0.197 0.000 1.100 106 I CB 0.623 38.559 38.000 -0.106 0.000 1.216 106 I HN -0.239 nan 8.210 nan 0.000 0.481 107 S N 1.702 117.165 115.700 -0.394 0.000 2.359 107 S HA -0.164 4.311 4.470 0.007 0.000 0.224 107 S C 1.902 176.414 174.600 -0.147 0.000 1.035 107 S CA 2.557 60.496 58.200 -0.434 0.000 1.018 107 S CB -0.335 62.192 63.200 -1.123 0.000 0.876 107 S HN 0.629 nan 8.310 nan 0.000 0.448 108 T N 2.317 116.842 114.554 -0.049 0.000 2.635 108 T HA -0.149 4.205 4.350 0.007 0.000 0.267 108 T C 1.462 176.208 174.700 0.076 0.000 1.040 108 T CA 1.695 63.891 62.100 0.159 0.000 1.156 108 T CB -0.696 68.253 68.868 0.136 0.000 0.863 108 T HN 0.323 nan 8.240 nan 0.000 0.430 109 D N 0.764 121.175 120.400 0.017 0.000 2.123 109 D HA -0.035 4.609 4.640 0.007 0.000 0.196 109 D C 2.063 178.385 176.300 0.037 0.000 0.992 109 D CA 0.768 54.786 54.000 0.030 0.000 0.833 109 D CB -0.403 40.401 40.800 0.007 0.000 0.954 109 D HN 0.382 nan 8.370 nan 0.000 0.455 110 I N 0.464 121.038 120.570 0.006 0.000 2.202 110 I HA -0.206 3.968 4.170 0.007 0.000 0.242 110 I C 2.385 178.506 176.117 0.007 0.000 1.091 110 I CA 0.724 62.032 61.300 0.013 0.000 1.368 110 I CB -0.132 37.854 38.000 -0.024 0.000 1.058 110 I HN -0.036 nan 8.210 nan 0.000 0.410 111 I N 0.466 121.040 120.570 0.007 0.000 2.226 111 I HA -0.281 3.893 4.170 0.007 0.000 0.245 111 I C 2.719 178.777 176.117 -0.099 0.000 1.100 111 I CA 1.383 62.663 61.300 -0.033 0.000 1.374 111 I CB -0.434 37.584 38.000 0.031 0.000 1.057 111 I HN 0.181 nan 8.210 nan 0.000 0.413 112 R N 0.730 121.227 120.500 -0.005 0.000 2.096 112 R HA -0.217 4.128 4.340 0.007 0.000 0.235 112 R C 2.306 178.652 176.300 0.076 0.000 1.127 112 R CA 1.388 57.528 56.100 0.066 0.000 0.968 112 R CB -0.335 30.112 30.300 0.245 0.000 0.861 112 R HN 0.147 nan 8.270 nan 0.000 0.440 113 K N 1.914 122.360 120.400 0.075 0.000 2.057 113 K HA -0.109 4.216 4.320 0.007 0.000 0.206 113 K C 1.877 178.505 176.600 0.047 0.000 1.050 113 K CA 1.491 57.844 56.287 0.110 0.000 0.935 113 K CB -0.250 32.337 32.500 0.144 0.000 0.715 113 K HN 0.375 nan 8.250 nan 0.000 0.439 114 I N -2.827 117.708 120.570 -0.058 0.000 2.876 114 I HA 0.007 4.181 4.170 0.007 0.000 0.264 114 I C 1.390 177.346 176.117 -0.269 0.000 1.204 114 I CA 0.447 61.618 61.300 -0.214 0.000 1.485 114 I CB 0.027 37.899 38.000 -0.212 0.000 1.103 114 I HN -0.149 nan 8.210 nan 0.000 0.446 115 V N 0.720 120.440 119.914 -0.323 0.000 2.500 115 V HA -0.023 4.101 4.120 0.007 0.000 0.243 115 V C 1.954 177.813 176.094 -0.391 0.000 1.039 115 V CA 1.538 63.561 62.300 -0.462 0.000 1.053 115 V CB -0.470 30.911 31.823 -0.735 0.000 0.695 115 V HN 0.318 nan 8.190 nan 0.000 0.463 116 F N -0.360 119.573 119.950 -0.028 0.000 2.714 116 F HA 0.251 4.782 4.527 0.007 0.000 0.294 116 F C 1.325 177.126 175.800 0.003 0.000 1.120 116 F CA 0.219 58.212 58.000 -0.012 0.000 1.398 116 F CB -0.018 38.975 39.000 -0.012 0.000 1.120 116 F HN 0.178 nan 8.300 nan 0.000 0.589 117 D N -0.018 120.471 120.400 0.148 0.000 2.696 117 D HA 0.199 4.844 4.640 0.007 0.000 0.269 117 D C -0.215 176.159 176.300 0.123 0.000 1.319 117 D CA 0.103 54.189 54.000 0.144 0.000 0.826 117 D CB 0.282 41.186 40.800 0.173 0.000 1.086 117 D HN 0.046 nan 8.370 nan 0.000 0.481 118 S N -0.595 115.106 115.700 0.001 0.000 2.588 118 S HA 0.388 4.863 4.470 0.007 0.000 0.269 118 S C -0.220 174.332 174.600 -0.080 0.000 1.157 118 S CA -0.907 57.243 58.200 -0.084 0.000 0.824 118 S CB 0.591 63.407 63.200 -0.640 0.000 1.126 118 S HN 0.174 nan 8.310 nan 0.000 0.464 119 I N -0.132 120.405 120.570 -0.054 0.000 3.762 119 I HA 0.684 4.858 4.170 0.007 0.000 0.333 119 I C 0.524 176.356 176.117 -0.475 0.000 1.566 119 I CA -0.844 60.348 61.300 -0.180 0.000 1.129 119 I CB 0.073 38.026 38.000 -0.078 0.000 1.218 119 I HN 0.664 nan 8.210 nan 0.000 0.456 120 A N 2.591 125.050 122.820 -0.602 0.000 2.546 120 A HA 0.024 4.348 4.320 0.007 0.000 0.243 120 A C 1.336 178.698 177.584 -0.371 0.000 1.063 120 A CA 0.491 52.125 52.037 -0.672 0.000 0.757 120 A CB 0.075 18.872 19.000 -0.338 0.000 0.991 120 A HN 0.680 nan 8.150 nan 0.000 0.503 121 D N 1.479 121.696 120.400 -0.305 0.000 2.333 121 D HA -0.014 4.630 4.640 0.007 0.000 0.208 121 D C 0.375 176.586 176.300 -0.149 0.000 0.984 121 D CA 0.689 54.577 54.000 -0.186 0.000 0.873 121 D CB 0.371 41.090 40.800 -0.134 0.000 0.935 121 D HN 0.693 nan 8.370 nan 0.000 0.521 122 E N -0.129 119.989 120.200 -0.137 0.000 2.278 122 E HA 0.515 4.869 4.350 0.007 0.000 0.272 122 E C -1.446 175.072 176.600 -0.136 0.000 0.890 122 E CA -0.616 55.693 56.400 -0.151 0.000 0.770 122 E CB 1.890 31.530 29.700 -0.099 0.000 1.212 122 E HN 0.023 nan 8.360 nan 0.000 0.415 123 I N 4.129 124.563 120.570 -0.228 0.000 2.466 123 I HA 0.325 4.499 4.170 0.007 0.000 0.289 123 I C -1.312 174.666 176.117 -0.231 0.000 1.026 123 I CA -0.851 60.359 61.300 -0.151 0.000 1.078 123 I CB 1.311 39.226 38.000 -0.142 0.000 1.249 123 I HN 0.512 nan 8.210 nan 0.000 0.429 124 Y N 6.592 126.887 120.300 -0.007 0.000 2.328 124 Y HA 0.655 5.209 4.550 0.007 0.000 0.337 124 Y C -0.343 175.432 175.900 -0.209 0.000 0.966 124 Y CA -0.496 57.593 58.100 -0.018 0.000 1.136 124 Y CB 1.441 39.996 38.460 0.159 0.000 1.170 124 Y HN 0.294 nan 8.280 nan 0.000 0.470 125 L N 4.786 125.981 121.223 -0.047 0.000 2.388 125 L HA 0.605 4.949 4.340 0.007 0.000 0.264 125 L C -0.870 175.935 176.870 -0.109 0.000 0.998 125 L CA -0.906 53.823 54.840 -0.185 0.000 0.817 125 L CB 2.640 44.634 42.059 -0.108 0.000 1.338 125 L HN 0.500 nan 8.230 nan 0.000 0.414 126 I N 3.515 123.992 120.570 -0.155 0.000 2.330 126 I HA 0.459 4.633 4.170 0.007 0.000 0.289 126 I C -0.249 175.881 176.117 0.023 0.000 1.001 126 I CA -0.665 60.636 61.300 0.002 0.000 1.193 126 I CB 1.598 39.643 38.000 0.076 0.000 1.345 126 I HN 0.329 nan 8.210 nan 0.000 0.461 127 V N 2.455 122.410 119.914 0.068 0.000 3.141 127 V HA 0.522 4.646 4.120 0.007 0.000 0.312 127 V C -0.146 176.010 176.094 0.104 0.000 1.157 127 V CA -0.945 61.388 62.300 0.056 0.000 1.041 127 V CB 1.892 33.798 31.823 0.139 0.000 1.071 127 V HN 0.684 nan 8.190 nan 0.000 0.441 128 E N 0.334 120.588 120.200 0.089 0.000 2.452 128 E HA -0.029 4.325 4.350 0.007 0.000 0.261 128 E C 0.365 177.077 176.600 0.188 0.000 0.987 128 E CA 0.223 56.675 56.400 0.087 0.000 0.926 128 E CB 0.576 30.266 29.700 -0.016 0.000 0.934 128 E HN 0.856 nan 8.360 nan 0.000 0.452 129 Y N 4.485 124.815 120.300 0.049 0.000 2.102 129 Y HA -0.265 4.288 4.550 0.006 0.000 0.280 129 Y C 1.973 177.911 175.900 0.063 0.000 1.178 129 Y CA 2.696 60.826 58.100 0.050 0.000 1.146 129 Y CB -0.437 38.033 38.460 0.016 0.000 0.968 129 Y HN 0.684 nan 8.280 nan 0.000 0.504 130 G N -1.280 107.632 108.800 0.188 0.000 2.408 130 G HA2 -0.304 3.660 3.960 0.007 0.000 0.217 130 G HA3 -0.304 3.660 3.960 0.007 0.000 0.217 130 G C 1.617 176.570 174.900 0.088 0.000 1.150 130 G CA 0.676 45.843 45.100 0.112 0.000 0.776 130 G HN 0.501 nan 8.290 nan 0.000 0.542 131 F N 2.487 122.459 119.950 0.036 0.000 2.095 131 F HA -0.016 4.516 4.527 0.008 0.000 0.298 131 F C 2.820 178.606 175.800 -0.024 0.000 1.104 131 F CA 1.483 59.521 58.000 0.063 0.000 1.232 131 F CB -0.352 38.738 39.000 0.149 0.000 0.987 131 F HN 0.224 nan 8.300 nan 0.000 0.475 132 A N 0.026 122.872 122.820 0.043 0.000 1.940 132 A HA -0.248 4.076 4.320 0.007 0.000 0.219 132 A C 2.280 179.735 177.584 -0.214 0.000 1.176 132 A CA 2.030 54.004 52.037 -0.106 0.000 0.631 132 A CB -0.746 18.195 19.000 -0.099 0.000 0.814 132 A HN 0.483 nan 8.150 nan 0.000 0.446 133 K N -0.846 119.415 120.400 -0.232 0.000 2.057 133 K HA -0.086 4.238 4.320 0.007 0.000 0.206 133 K C 2.325 178.820 176.600 -0.174 0.000 1.050 133 K CA 1.280 57.443 56.287 -0.206 0.000 0.935 133 K CB -0.170 32.219 32.500 -0.185 0.000 0.715 133 K HN 0.412 nan 8.250 nan 0.000 0.439 134 R N 0.785 121.169 120.500 -0.192 0.000 2.105 134 R HA -0.099 4.245 4.340 0.007 0.000 0.239 134 R C 2.274 178.427 176.300 -0.245 0.000 1.135 134 R CA 1.140 57.120 56.100 -0.200 0.000 0.967 134 R CB -0.441 29.730 30.300 -0.215 0.000 0.861 134 R HN 0.164 nan 8.270 nan 0.000 0.442 135 L N 0.579 121.602 121.223 -0.333 0.000 2.189 135 L HA -0.190 4.154 4.340 0.007 0.000 0.214 135 L C 1.876 178.624 176.870 -0.202 0.000 1.097 135 L CA 1.096 55.761 54.840 -0.292 0.000 0.764 135 L CB -0.298 41.580 42.059 -0.302 0.000 0.900 135 L HN 0.236 nan 8.230 nan 0.000 0.436 136 L N -0.902 120.218 121.223 -0.171 0.000 2.607 136 L HA 0.098 4.442 4.340 0.007 0.000 0.228 136 L C 0.687 177.498 176.870 -0.098 0.000 1.123 136 L CA -0.190 54.572 54.840 -0.130 0.000 0.890 136 L CB -0.239 41.754 42.059 -0.110 0.000 1.103 136 L HN 0.191 nan 8.230 nan 0.000 0.468 137 N N 0.938 119.573 118.700 -0.107 0.000 2.437 137 N HA 0.017 4.762 4.740 0.007 0.000 0.243 137 N C 1.097 176.564 175.510 -0.071 0.000 1.041 137 N CA 0.057 53.062 53.050 -0.074 0.000 0.940 137 N CB 1.376 39.818 38.487 -0.075 0.000 1.133 137 N HN 0.068 nan 8.380 nan 0.000 0.506 138 T N 0.535 115.068 114.554 -0.036 0.000 3.228 138 T HA 0.016 4.370 4.350 0.007 0.000 0.261 138 T C 0.995 175.672 174.700 -0.037 0.000 1.171 138 T CA 0.866 62.941 62.100 -0.041 0.000 1.056 138 T CB -0.064 68.822 68.868 0.031 0.000 0.938 138 T HN 0.436 nan 8.240 nan 0.000 0.539 139 K N 0.176 120.561 120.400 -0.025 0.000 2.367 139 K HA 0.213 4.537 4.320 0.007 0.000 0.194 139 K C 0.689 177.249 176.600 -0.067 0.000 1.027 139 K CA -0.001 56.280 56.287 -0.009 0.000 1.075 139 K CB 0.488 32.986 32.500 -0.004 0.000 0.845 139 K HN 0.332 nan 8.250 nan 0.000 0.529 140 R N 0.362 120.802 120.500 -0.100 0.000 2.532 140 R HA 0.141 4.486 4.340 0.007 0.000 0.295 140 R C 1.147 177.347 176.300 -0.166 0.000 0.968 140 R CA -0.129 55.904 56.100 -0.113 0.000 0.916 140 R CB 1.620 31.863 30.300 -0.095 0.000 1.124 140 R HN 0.028 nan 8.270 nan 0.000 0.463 141 S N 2.239 117.841 115.700 -0.162 0.000 2.353 141 S HA -0.221 4.253 4.470 0.007 0.000 0.222 141 S C 1.855 176.370 174.600 -0.142 0.000 1.035 141 S CA 1.204 59.248 58.200 -0.261 0.000 1.025 141 S CB -0.285 62.855 63.200 -0.101 0.000 0.902 141 S HN 0.572 nan 8.310 nan 0.000 0.440 142 L N 2.483 123.743 121.223 0.063 0.000 2.013 142 L HA -0.034 4.310 4.340 0.007 0.000 0.212 142 L C 2.773 179.685 176.870 0.069 0.000 1.073 142 L CA 1.964 56.905 54.840 0.169 0.000 0.753 142 L CB -1.409 40.692 42.059 0.071 0.000 0.890 142 L HN 0.414 nan 8.230 nan 0.000 0.432 143 A N -0.663 122.115 122.820 -0.069 0.000 1.883 143 A HA -0.203 4.121 4.320 0.007 0.000 0.217 143 A C 2.272 179.786 177.584 -0.117 0.000 1.186 143 A CA 2.153 54.119 52.037 -0.119 0.000 0.624 143 A CB -0.956 17.955 19.000 -0.149 0.000 0.822 143 A HN 0.522 nan 8.150 nan 0.000 0.444 144 L N -2.112 119.014 121.223 -0.162 0.000 2.093 144 L HA -0.143 4.201 4.340 0.007 0.000 0.208 144 L C 2.464 179.418 176.870 0.140 0.000 1.085 144 L CA 1.039 55.816 54.840 -0.104 0.000 0.755 144 L CB -0.544 41.208 42.059 -0.513 0.000 0.904 144 L HN 0.346 nan 8.230 nan 0.000 0.435 145 F N 0.045 120.106 119.950 0.185 0.000 2.146 145 F HA -0.149 4.383 4.527 0.009 0.000 0.298 145 F C 2.301 178.333 175.800 0.387 0.000 1.096 145 F CA 1.075 59.274 58.000 0.331 0.000 1.275 145 F CB -0.677 38.473 39.000 0.251 0.000 1.008 145 F HN -0.084 nan 8.300 nan 0.000 0.480 146 L N -0.937 120.522 121.223 0.393 0.000 2.056 146 L HA -0.211 4.134 4.340 0.007 0.000 0.207 146 L C 2.335 179.169 176.870 -0.061 0.000 1.078 146 L CA 1.159 56.067 54.840 0.113 0.000 0.749 146 L CB -0.635 41.392 42.059 -0.052 0.000 0.901 146 L HN 0.130 nan 8.230 nan 0.000 0.433 147 M N -0.598 118.851 119.600 -0.252 0.000 2.539 147 M HA -0.133 4.351 4.480 0.007 0.000 0.261 147 M C 2.158 178.139 176.300 -0.532 0.000 1.069 147 M CA 1.233 56.112 55.300 -0.702 0.000 1.081 147 M CB -0.361 31.289 32.600 -1.583 0.000 1.412 147 M HN 0.290 nan 8.290 nan 0.000 0.482 148 A N -0.200 122.625 122.820 0.009 0.000 2.119 148 A HA -0.039 4.285 4.320 0.007 0.000 0.216 148 A C 1.939 179.587 177.584 0.105 0.000 1.152 148 A CA 0.967 53.136 52.037 0.220 0.000 0.708 148 A CB -0.049 19.072 19.000 0.202 0.000 0.805 148 A HN 0.374 nan 8.150 nan 0.000 0.460 149 E N -0.896 119.343 120.200 0.066 0.000 2.364 149 E HA 0.174 4.529 4.350 0.007 0.000 0.203 149 E C 0.240 176.809 176.600 -0.053 0.000 0.888 149 E CA 0.983 57.403 56.400 0.033 0.000 0.989 149 E CB 0.837 30.583 29.700 0.076 0.000 0.985 149 E HN 0.495 nan 8.360 nan 0.000 0.499 150 V N -0.980 118.870 119.914 -0.107 0.000 3.114 150 V HA 0.543 4.668 4.120 0.007 0.000 0.308 150 V C -1.008 174.990 176.094 -0.160 0.000 1.168 150 V CA -1.166 61.052 62.300 -0.136 0.000 1.015 150 V CB 2.588 34.309 31.823 -0.169 0.000 1.050 150 V HN -0.232 nan 8.190 nan 0.000 0.433 151 D N 2.048 122.365 120.400 -0.137 0.000 2.210 151 D HA 0.629 5.273 4.640 0.007 0.000 0.249 151 D C -0.483 175.730 176.300 -0.144 0.000 1.078 151 D CA 0.168 54.089 54.000 -0.133 0.000 0.875 151 D CB 2.077 42.822 40.800 -0.093 0.000 1.175 151 D HN 0.603 nan 8.370 nan 0.000 0.440 152 I N 1.109 121.592 120.570 -0.145 0.000 2.441 152 I HA 0.277 4.451 4.170 0.007 0.000 0.295 152 I C -0.034 176.019 176.117 -0.107 0.000 0.994 152 I CA -0.428 60.789 61.300 -0.137 0.000 1.144 152 I CB 1.640 39.548 38.000 -0.154 0.000 1.314 152 I HN 0.038 nan 8.210 nan 0.000 0.445 153 S N 6.133 121.775 115.700 -0.095 0.000 2.548 153 S HA 0.582 5.057 4.470 0.007 0.000 0.276 153 S C -0.529 174.042 174.600 -0.049 0.000 1.129 153 S CA -0.527 57.634 58.200 -0.065 0.000 0.931 153 S CB 1.906 65.075 63.200 -0.051 0.000 1.068 153 S HN 0.363 nan 8.310 nan 0.000 0.480 154 I N 3.846 124.392 120.570 -0.040 0.000 2.297 154 I HA 0.230 4.404 4.170 0.007 0.000 0.291 154 I C 0.705 176.827 176.117 0.009 0.000 1.033 154 I CA -0.278 61.006 61.300 -0.027 0.000 1.253 154 I CB 0.782 38.744 38.000 -0.062 0.000 1.396 154 I HN 0.619 nan 8.210 nan 0.000 0.476 155 L N 4.688 125.936 121.223 0.041 0.000 2.202 155 L HA 0.087 4.432 4.340 0.007 0.000 0.205 155 L C 0.774 177.683 176.870 0.065 0.000 1.083 155 L CA 0.573 55.452 54.840 0.065 0.000 0.790 155 L CB -0.215 41.911 42.059 0.112 0.000 0.942 155 L HN 0.772 nan 8.230 nan 0.000 0.452 156 S N -1.985 113.756 115.700 0.070 0.000 2.615 156 S HA 0.370 4.844 4.470 0.007 0.000 0.268 156 S C -0.994 173.657 174.600 0.085 0.000 1.146 156 S CA -0.878 57.364 58.200 0.071 0.000 0.818 156 S CB 1.903 65.142 63.200 0.064 0.000 1.111 156 S HN -0.051 nan 8.310 nan 0.000 0.465 157 M N 2.392 122.041 119.600 0.081 0.000 2.264 157 M HA 0.532 5.016 4.480 0.007 0.000 0.352 157 M C -1.566 174.719 176.300 -0.025 0.000 1.173 157 M CA -0.652 54.704 55.300 0.094 0.000 1.075 157 M CB 1.152 33.816 32.600 0.107 0.000 1.621 157 M HN 0.690 nan 8.290 nan 0.000 0.457 158 V N 8.143 128.042 119.914 -0.025 0.000 2.313 158 V HA 0.345 4.470 4.120 0.007 0.000 0.278 158 V C -2.246 173.693 176.094 -0.258 0.000 1.017 158 V CA -1.656 60.511 62.300 -0.222 0.000 0.823 158 V CB 1.087 32.880 31.823 -0.050 0.000 1.010 158 V HN 0.721 nan 8.190 nan 0.000 0.443 159 P HA 0.077 nan 4.420 nan 0.000 0.265 159 P C 0.907 178.184 177.300 -0.039 0.000 1.193 159 P CA -0.157 62.767 63.100 -0.293 0.000 0.765 159 P CB 0.433 31.941 31.700 -0.320 0.000 0.823 160 R N 2.584 123.164 120.500 0.134 0.000 2.211 160 R HA -0.202 4.142 4.340 0.007 0.000 0.240 160 R C 0.769 177.261 176.300 0.319 0.000 1.144 160 R CA 1.565 57.847 56.100 0.304 0.000 0.992 160 R CB -0.760 29.622 30.300 0.136 0.000 0.869 160 R HN 0.368 nan 8.270 nan 0.000 0.462 161 E N 0.317 120.661 120.200 0.241 0.000 2.347 161 E HA -0.106 4.249 4.350 0.007 0.000 0.196 161 E C 0.917 177.700 176.600 0.305 0.000 1.008 161 E CA 0.721 57.271 56.400 0.250 0.000 0.852 161 E CB -0.155 29.669 29.700 0.207 0.000 0.783 161 E HN 0.419 nan 8.360 nan 0.000 0.505 162 Y N -0.770 119.529 120.300 -0.002 0.000 2.439 162 Y HA 0.063 4.618 4.550 0.008 0.000 0.292 162 Y C 0.360 176.147 175.900 -0.187 0.000 1.130 162 Y CA -0.064 57.948 58.100 -0.147 0.000 1.254 162 Y CB -0.174 38.105 38.460 -0.302 0.000 1.000 162 Y HN -0.078 nan 8.280 nan 0.000 0.554 163 F N -0.729 119.360 119.950 0.230 0.000 2.403 163 F HA 0.411 4.942 4.527 0.007 0.000 0.326 163 F C 0.405 176.306 175.800 0.168 0.000 1.081 163 F CA -0.787 57.308 58.000 0.158 0.000 1.041 163 F CB 0.790 39.839 39.000 0.083 0.000 1.234 163 F HN -0.128 nan 8.300 nan 0.000 0.503 164 H N 1.625 120.871 119.070 0.293 0.000 3.149 164 H HA 0.292 4.853 4.556 0.007 0.000 0.334 164 H C -3.025 172.404 175.328 0.169 0.000 1.000 164 H CA -1.979 54.182 56.048 0.189 0.000 1.415 164 H CB 2.349 32.201 29.762 0.151 0.000 1.819 164 H HN 0.257 nan 8.280 nan 0.000 0.486 165 P HA -0.011 nan 4.420 nan 0.000 0.266 165 P C -0.559 176.634 177.300 -0.178 0.000 1.195 165 P CA 0.105 62.874 63.100 -0.550 0.000 0.768 165 P CB 0.734 32.237 31.700 -0.329 0.000 0.838 166 K N 5.421 125.764 120.400 -0.094 0.000 2.363 166 K HA 0.143 4.467 4.320 0.007 0.000 0.289 166 K C -1.817 174.766 176.600 -0.029 0.000 1.063 166 K CA -1.513 54.796 56.287 0.037 0.000 0.967 166 K CB -0.172 32.377 32.500 0.080 0.000 0.987 166 K HN 0.338 nan 8.250 nan 0.000 0.473 167 P HA -0.008 nan 4.420 nan 0.000 0.271 167 P C -0.390 176.858 177.300 -0.087 0.000 1.244 167 P CA -0.122 62.895 63.100 -0.139 0.000 0.793 167 P CB 0.836 32.371 31.700 -0.275 0.000 0.984 168 K N -0.363 119.974 120.400 -0.105 0.000 2.103 168 K HA 0.011 4.335 4.320 0.007 0.000 0.204 168 K C 0.964 177.519 176.600 -0.075 0.000 1.052 168 K CA 1.069 57.307 56.287 -0.080 0.000 0.945 168 K CB -0.258 32.189 32.500 -0.088 0.000 0.722 168 K HN 0.429 nan 8.250 nan 0.000 0.443 169 V N -1.438 118.416 119.914 -0.100 0.000 3.019 169 V HA 0.305 4.429 4.120 0.007 0.000 0.317 169 V C -0.452 175.613 176.094 -0.047 0.000 1.094 169 V CA -1.378 60.875 62.300 -0.078 0.000 1.000 169 V CB 1.577 33.352 31.823 -0.081 0.000 1.060 169 V HN 0.084 nan 8.190 nan 0.000 0.443 170 N N 0.358 119.040 118.700 -0.030 0.000 2.354 170 N HA 0.466 5.210 4.740 0.007 0.000 0.246 170 N C -0.210 175.380 175.510 0.133 0.000 1.285 170 N CA -0.286 52.784 53.050 0.034 0.000 0.925 170 N CB 0.709 39.157 38.487 -0.065 0.000 1.174 170 N HN 0.811 nan 8.380 nan 0.000 0.478 171 S N -0.477 115.353 115.700 0.215 0.000 2.726 171 S HA 0.605 5.079 4.470 0.007 0.000 0.308 171 S C -0.915 173.837 174.600 0.253 0.000 1.115 171 S CA -0.754 57.590 58.200 0.241 0.000 0.965 171 S CB 1.778 65.173 63.200 0.324 0.000 1.145 171 S HN 0.432 nan 8.310 nan 0.000 0.532 172 S N 0.834 116.650 115.700 0.193 0.000 2.549 172 S HA 0.571 5.045 4.470 0.007 0.000 0.280 172 S C -1.564 173.101 174.600 0.107 0.000 1.109 172 S CA -0.583 57.700 58.200 0.138 0.000 0.905 172 S CB 1.559 64.789 63.200 0.051 0.000 1.081 172 S HN 0.518 nan 8.310 nan 0.000 0.477 173 L N 4.614 125.895 121.223 0.097 0.000 2.264 173 L HA 0.686 5.030 4.340 0.007 0.000 0.289 173 L C -0.664 176.260 176.870 0.089 0.000 1.044 173 L CA -0.200 54.702 54.840 0.103 0.000 0.807 173 L CB 0.102 42.236 42.059 0.125 0.000 1.192 173 L HN 0.693 nan 8.230 nan 0.000 0.425 174 I N 2.122 122.735 120.570 0.073 0.000 2.846 174 I HA 0.668 4.842 4.170 0.007 0.000 0.307 174 I C -0.839 175.281 176.117 0.004 0.000 1.053 174 I CA -1.002 60.314 61.300 0.026 0.000 1.050 174 I CB 1.943 39.937 38.000 -0.010 0.000 1.239 174 I HN 0.685 nan 8.210 nan 0.000 0.439 175 R N 4.828 125.277 120.500 -0.085 0.000 2.561 175 R HA 0.674 5.018 4.340 0.007 0.000 0.297 175 R C -1.967 174.190 176.300 -0.237 0.000 0.969 175 R CA -0.746 55.193 56.100 -0.268 0.000 0.879 175 R CB 1.984 32.097 30.300 -0.313 0.000 1.178 175 R HN 0.791 nan 8.270 nan 0.000 0.445 176 L N 3.834 124.891 121.223 -0.278 0.000 2.333 176 L HA 0.477 4.821 4.340 0.007 0.000 0.280 176 L C -0.894 175.842 176.870 -0.224 0.000 1.004 176 L CA -0.989 53.721 54.840 -0.217 0.000 0.820 176 L CB 1.970 43.910 42.059 -0.198 0.000 1.247 176 L HN 0.598 nan 8.230 nan 0.000 0.416 177 N N 1.867 120.459 118.700 -0.180 0.000 2.407 177 N HA 0.427 5.171 4.740 0.007 0.000 0.277 177 N C -0.573 174.861 175.510 -0.126 0.000 0.995 177 N CA -0.860 52.098 53.050 -0.153 0.000 0.903 177 N CB 1.686 40.099 38.487 -0.124 0.000 1.218 177 N HN 0.379 nan 8.380 nan 0.000 0.487 178 R N 1.964 122.390 120.500 -0.124 0.000 2.679 178 R HA 0.158 4.502 4.340 0.007 0.000 0.268 178 R C -0.228 176.029 176.300 -0.072 0.000 1.044 178 R CA 0.303 56.340 56.100 -0.104 0.000 1.105 178 R CB 0.299 30.531 30.300 -0.113 0.000 0.989 178 R HN 0.723 nan 8.270 nan 0.000 0.447 179 K N 1.459 121.829 120.400 -0.051 0.000 2.469 179 K HA 0.302 4.627 4.320 0.007 0.000 0.268 179 K C -1.272 175.321 176.600 -0.011 0.000 1.027 179 K CA -1.174 55.097 56.287 -0.028 0.000 0.893 179 K CB 0.958 33.446 32.500 -0.021 0.000 1.460 179 K HN 0.384 nan 8.250 nan 0.000 0.449 180 K N 1.650 122.051 120.400 0.000 0.000 2.419 180 K HA 0.007 4.332 4.320 0.007 0.000 0.282 180 K C -0.170 176.444 176.600 0.023 0.000 1.056 180 K CA 0.092 56.385 56.287 0.010 0.000 1.035 180 K CB 0.557 33.063 32.500 0.012 0.000 0.921 180 K HN 0.628 nan 8.250 nan 0.000 0.472 181 S N 3.638 119.354 115.700 0.027 0.000 2.573 181 S HA -0.020 4.454 4.470 0.007 0.000 0.297 181 S C 1.022 175.644 174.600 0.036 0.000 1.280 181 S CA -0.251 57.972 58.200 0.038 0.000 1.061 181 S CB 0.452 63.677 63.200 0.042 0.000 0.812 181 S HN 0.636 nan 8.310 nan 0.000 0.500 182 R N 2.720 123.250 120.500 0.050 0.000 2.276 182 R HA 0.231 4.575 4.340 0.007 0.000 0.196 182 R C -0.106 176.175 176.300 -0.031 0.000 0.961 182 R CA 0.339 56.464 56.100 0.041 0.000 1.024 182 R CB -0.247 30.127 30.300 0.123 0.000 0.940 182 R HN 0.518 nan 8.270 nan 0.000 0.480 183 I N 1.977 122.493 120.570 -0.089 0.000 2.382 183 I HA 0.109 4.283 4.170 0.007 0.000 0.285 183 I C 0.525 176.622 176.117 -0.033 0.000 1.007 183 I CA -1.200 60.005 61.300 -0.160 0.000 1.142 183 I CB 1.280 38.986 38.000 -0.491 0.000 1.289 183 I HN -0.060 nan 8.210 nan 0.000 0.453 184 S N 5.072 120.788 115.700 0.028 0.000 2.563 184 S HA -0.027 4.447 4.470 0.007 0.000 0.284 184 S C 1.423 176.071 174.600 0.079 0.000 1.331 184 S CA 0.006 58.245 58.200 0.065 0.000 1.047 184 S CB 0.544 63.787 63.200 0.071 0.000 0.859 184 S HN 0.741 nan 8.310 nan 0.000 0.514 185 H N 3.257 122.343 119.070 0.027 0.000 2.489 185 H HA -0.123 4.437 4.556 0.007 0.000 0.295 185 H C 1.684 177.038 175.328 0.043 0.000 1.082 185 H CA 1.938 58.004 56.048 0.030 0.000 1.295 185 H CB -0.027 29.749 29.762 0.023 0.000 1.380 185 H HN 0.899 nan 8.280 nan 0.000 0.548 186 K N -0.135 120.235 120.400 -0.050 0.000 2.365 186 K HA -0.043 4.281 4.320 0.007 0.000 0.197 186 K C 0.529 177.111 176.600 -0.031 0.000 1.042 186 K CA 1.053 57.289 56.287 -0.086 0.000 0.987 186 K CB 0.314 32.834 32.500 0.034 0.000 0.779 186 K HN 0.101 nan 8.250 nan 0.000 0.484 187 D N 2.307 122.732 120.400 0.041 0.000 2.328 187 D HA -0.025 4.619 4.640 0.007 0.000 0.221 187 D C 1.425 177.834 176.300 0.182 0.000 1.072 187 D CA 0.315 54.419 54.000 0.174 0.000 0.850 187 D CB 0.451 41.443 40.800 0.321 0.000 0.922 187 D HN 0.478 nan 8.370 nan 0.000 0.516 188 K N 0.852 121.278 120.400 0.043 0.000 2.044 188 K HA -0.244 4.080 4.320 0.007 0.000 0.210 188 K C 1.724 178.413 176.600 0.147 0.000 1.049 188 K CA 1.196 57.522 56.287 0.064 0.000 0.927 188 K CB -0.228 32.236 32.500 -0.060 0.000 0.713 188 K HN 0.053 nan 8.250 nan 0.000 0.443 189 Q N 0.964 120.827 119.800 0.104 0.000 2.002 189 Q HA -0.153 4.191 4.340 0.007 0.000 0.204 189 Q C 2.327 178.488 176.000 0.268 0.000 0.988 189 Q CA 1.988 57.875 55.803 0.139 0.000 0.843 189 Q CB -0.161 28.625 28.738 0.080 0.000 0.908 189 Q HN 0.383 nan 8.270 nan 0.000 0.420 190 K N -0.238 120.355 120.400 0.322 0.000 2.152 190 K HA -0.232 4.092 4.320 0.007 0.000 0.206 190 K C 1.995 179.011 176.600 0.693 0.000 1.048 190 K CA 1.271 57.861 56.287 0.506 0.000 0.933 190 K CB -0.132 32.644 32.500 0.460 0.000 0.721 190 K HN 0.204 nan 8.250 nan 0.000 0.447 191 Y N 1.165 121.678 120.300 0.354 0.000 2.263 191 Y HA -0.120 4.433 4.550 0.006 0.000 0.292 191 Y C 1.896 177.936 175.900 0.234 0.000 1.130 191 Y CA 1.693 59.773 58.100 -0.033 0.000 1.179 191 Y CB -0.368 37.874 38.460 -0.363 0.000 0.998 191 Y HN 0.163 nan 8.280 nan 0.000 0.532 192 N N -0.982 117.921 118.700 0.338 0.000 2.058 192 N HA -0.275 4.470 4.740 0.007 0.000 0.191 192 N C 1.802 177.490 175.510 0.296 0.000 1.037 192 N CA 1.750 55.036 53.050 0.394 0.000 0.848 192 N CB -0.660 37.975 38.487 0.246 0.000 1.021 192 N HN 0.424 nan 8.380 nan 0.000 0.422 193 Y N 0.142 120.553 120.300 0.185 0.000 2.097 193 Y HA -0.226 4.329 4.550 0.008 0.000 0.282 193 Y C 2.097 178.054 175.900 0.096 0.000 1.152 193 Y CA 1.691 59.878 58.100 0.144 0.000 1.136 193 Y CB -0.975 37.595 38.460 0.182 0.000 0.975 193 Y HN 0.163 nan 8.280 nan 0.000 0.498 194 F N -0.104 119.803 119.950 -0.073 0.000 2.091 194 F HA -0.280 4.250 4.527 0.006 0.000 0.299 194 F C 2.281 177.968 175.800 -0.189 0.000 1.103 194 F CA 2.061 59.886 58.000 -0.292 0.000 1.228 194 F CB -0.951 37.942 39.000 -0.179 0.000 0.984 194 F HN -0.067 nan 8.300 nan 0.000 0.477 195 V N 0.404 120.194 119.914 -0.206 0.000 2.287 195 V HA -0.391 3.733 4.120 0.007 0.000 0.248 195 V C 2.493 178.402 176.094 -0.309 0.000 1.053 195 V CA 2.110 64.206 62.300 -0.340 0.000 1.027 195 V CB -0.654 30.659 31.823 -0.851 0.000 0.646 195 V HN 0.332 nan 8.190 nan 0.000 0.447 196 M N -0.634 118.825 119.600 -0.235 0.000 2.086 196 M HA -0.117 4.367 4.480 0.007 0.000 0.261 196 M C 2.185 178.329 176.300 -0.261 0.000 1.067 196 M CA 1.679 56.872 55.300 -0.178 0.000 1.116 196 M CB -1.261 31.299 32.600 -0.067 0.000 1.348 196 M HN 0.245 nan 8.290 nan 0.000 0.407 197 K N -0.723 119.438 120.400 -0.398 0.000 2.097 197 K HA -0.170 4.154 4.320 0.007 0.000 0.206 197 K C 1.893 178.282 176.600 -0.353 0.000 1.049 197 K CA 0.972 57.005 56.287 -0.423 0.000 0.933 197 K CB -0.837 31.312 32.500 -0.586 0.000 0.717 197 K HN 0.571 nan 8.250 nan 0.000 0.442 198 W N 2.302 123.294 121.300 -0.514 0.000 2.381 198 W HA -0.166 4.497 4.660 0.004 0.000 0.301 198 W C 1.677 178.047 176.519 -0.248 0.000 1.205 198 W CA 1.952 59.087 57.345 -0.350 0.000 1.285 198 W CB 0.026 29.268 29.460 -0.363 0.000 1.133 198 W HN -0.071 nan 8.180 nan 0.000 0.521 199 V N -0.714 119.107 119.914 -0.156 0.000 2.626 199 V HA -0.164 3.961 4.120 0.007 0.000 0.252 199 V C 1.320 177.246 176.094 -0.280 0.000 1.067 199 V CA 2.221 64.404 62.300 -0.196 0.000 1.081 199 V CB -1.298 30.435 31.823 -0.150 0.000 0.686 199 V HN 0.190 nan 8.190 nan 0.000 0.468 200 N N 0.291 118.806 118.700 -0.308 0.000 2.398 200 N HA 0.125 4.869 4.740 0.007 0.000 0.188 200 N C 0.106 175.351 175.510 -0.441 0.000 1.122 200 N CA 0.062 52.932 53.050 -0.300 0.000 0.866 200 N CB -0.052 38.293 38.487 -0.237 0.000 0.970 200 N HN 0.513 nan 8.380 nan 0.000 0.462 201 K N 0.509 120.494 120.400 -0.692 0.000 3.088 201 K HA -0.194 4.131 4.320 0.007 0.000 0.273 201 K C -1.035 174.921 176.600 -1.074 0.000 1.111 201 K CA 0.686 56.262 56.287 -1.186 0.000 0.803 201 K CB -1.465 30.573 32.500 -0.771 0.000 1.226 201 K HN 0.483 nan 8.250 nan 0.000 0.485 202 E N 0.568 120.359 120.200 -0.682 0.000 2.232 202 E HA 0.027 4.381 4.350 0.007 0.000 0.296 202 E C 0.255 176.692 176.600 -0.273 0.000 1.372 202 E CA -0.301 55.865 56.400 -0.390 0.000 1.527 202 E CB -0.032 29.514 29.700 -0.256 0.000 1.424 202 E HN 0.238 nan 8.360 nan 0.000 0.485 203 Y N 0.981 121.226 120.300 -0.091 0.000 2.165 203 Y HA -0.223 4.332 4.550 0.007 0.000 0.286 203 Y C 1.985 177.955 175.900 0.117 0.000 1.155 203 Y CA 0.974 59.111 58.100 0.061 0.000 1.164 203 Y CB -0.307 38.139 38.460 -0.022 0.000 0.978 203 Y HN 0.139 nan 8.280 nan 0.000 0.513 204 K N 0.339 120.841 120.400 0.171 0.000 2.281 204 K HA -0.157 4.168 4.320 0.007 0.000 0.203 204 K C 1.595 178.274 176.600 0.132 0.000 1.046 204 K CA 1.271 57.637 56.287 0.132 0.000 0.938 204 K CB -0.127 32.407 32.500 0.057 0.000 0.737 204 K HN 0.308 nan 8.250 nan 0.000 0.458 205 K N 0.319 120.781 120.400 0.103 0.000 2.459 205 K HA 0.056 4.380 4.320 0.007 0.000 0.193 205 K C 1.514 178.229 176.600 0.192 0.000 1.030 205 K CA 0.696 57.060 56.287 0.129 0.000 1.026 205 K CB 0.316 32.871 32.500 0.090 0.000 0.809 205 K HN 0.328 nan 8.250 nan 0.000 0.504 206 I N -4.650 116.019 120.570 0.164 0.000 4.655 206 I HA 0.312 4.486 4.170 0.007 0.000 0.333 206 I C -0.493 175.635 176.117 0.018 0.000 1.312 206 I CA -0.425 60.950 61.300 0.125 0.000 1.270 206 I CB 0.751 38.636 38.000 -0.191 0.000 1.318 206 I HN -0.255 nan 8.210 nan 0.000 0.456 207 F N 2.342 122.506 119.950 0.357 0.000 2.581 207 F HA 0.476 5.007 4.527 0.008 0.000 0.311 207 F C 0.523 176.417 175.800 0.157 0.000 1.113 207 F CA -1.068 57.101 58.000 0.283 0.000 0.935 207 F CB 1.840 41.105 39.000 0.441 0.000 1.232 207 F HN -0.051 nan 8.300 nan 0.000 0.445 208 T N -1.410 113.296 114.554 0.254 0.000 2.828 208 T HA 0.209 4.563 4.350 0.007 0.000 0.290 208 T C 1.292 176.068 174.700 0.126 0.000 1.019 208 T CA -0.604 61.566 62.100 0.117 0.000 1.031 208 T CB 1.267 70.144 68.868 0.014 0.000 1.001 208 T HN 0.782 nan 8.240 nan 0.000 0.531 209 K N 0.814 121.252 120.400 0.065 0.000 2.074 209 K HA -0.220 4.105 4.320 0.007 0.000 0.209 209 K C 1.867 178.511 176.600 0.073 0.000 1.048 209 K CA 2.014 58.329 56.287 0.047 0.000 0.926 209 K CB -0.315 32.187 32.500 0.004 0.000 0.713 209 K HN 0.624 nan 8.250 nan 0.000 0.444 210 N N 0.402 119.120 118.700 0.030 0.000 2.216 210 N HA -0.100 4.644 4.740 0.007 0.000 0.183 210 N C 1.653 177.154 175.510 -0.015 0.000 1.017 210 N CA 1.100 54.160 53.050 0.015 0.000 0.861 210 N CB 0.055 38.540 38.487 -0.003 0.000 0.986 210 N HN 0.280 nan 8.380 nan 0.000 0.428 211 Q N -0.551 119.185 119.800 -0.106 0.000 2.084 211 Q HA -0.140 4.204 4.340 0.007 0.000 0.202 211 Q C 1.604 177.482 176.000 -0.202 0.000 0.978 211 Q CA 1.141 56.768 55.803 -0.294 0.000 0.844 211 Q CB -0.237 28.167 28.738 -0.557 0.000 0.898 211 Q HN 0.381 nan 8.270 nan 0.000 0.426 212 F N 1.909 121.687 119.950 -0.286 0.000 2.043 212 F HA -0.302 4.229 4.527 0.006 0.000 0.297 212 F C 1.748 177.382 175.800 -0.277 0.000 1.121 212 F CA 1.976 59.720 58.000 -0.427 0.000 1.199 212 F CB -0.319 38.586 39.000 -0.158 0.000 0.968 212 F HN 0.021 nan 8.300 nan 0.000 0.478 213 N N 0.741 119.495 118.700 0.090 0.000 2.018 213 N HA -0.250 4.494 4.740 0.007 0.000 0.196 213 N C 1.602 177.067 175.510 -0.075 0.000 1.043 213 N CA 1.863 54.926 53.050 0.022 0.000 0.856 213 N CB -0.559 37.979 38.487 0.084 0.000 1.042 213 N HN 0.319 nan 8.380 nan 0.000 0.423 214 N N 0.074 118.758 118.700 -0.027 0.000 2.094 214 N HA -0.111 4.633 4.740 0.007 0.000 0.191 214 N C 1.602 177.097 175.510 -0.025 0.000 1.023 214 N CA 1.183 54.238 53.050 0.008 0.000 0.857 214 N CB -0.335 38.210 38.487 0.096 0.000 1.013 214 N HN 0.213 nan 8.380 nan 0.000 0.426 215 S N 1.198 116.828 115.700 -0.117 0.000 2.356 215 S HA -0.064 4.411 4.470 0.007 0.000 0.223 215 S C 2.090 176.579 174.600 -0.186 0.000 1.032 215 S CA 0.776 58.878 58.200 -0.163 0.000 1.005 215 S CB -0.227 62.718 63.200 -0.424 0.000 0.867 215 S HN 0.122 nan 8.310 nan 0.000 0.449 216 L N 1.688 122.720 121.223 -0.318 0.000 2.046 216 L HA -0.054 4.291 4.340 0.007 0.000 0.208 216 L C 2.401 179.204 176.870 -0.111 0.000 1.077 216 L CA 1.534 56.228 54.840 -0.243 0.000 0.747 216 L CB -0.591 41.279 42.059 -0.316 0.000 0.896 216 L HN 0.092 nan 8.230 nan 0.000 0.432 217 K N -1.046 119.311 120.400 -0.072 0.000 2.002 217 K HA -0.230 4.094 4.320 0.007 0.000 0.209 217 K C 2.257 178.860 176.600 0.005 0.000 1.048 217 K CA 1.642 57.916 56.287 -0.021 0.000 0.930 217 K CB -0.752 31.750 32.500 0.002 0.000 0.714 217 K HN 0.344 nan 8.250 nan 0.000 0.438 218 H N 0.803 119.823 119.070 -0.084 0.000 2.352 218 H HA -0.065 4.496 4.556 0.008 0.000 0.299 218 H C 1.556 176.832 175.328 -0.085 0.000 1.097 218 H CA 2.105 58.104 56.048 -0.081 0.000 1.311 218 H CB -0.136 29.570 29.762 -0.094 0.000 1.377 218 H HN 0.237 nan 8.280 nan 0.000 0.504 219 A N -0.576 122.176 122.820 -0.114 0.000 2.167 219 A HA 0.217 4.542 4.320 0.007 0.000 0.214 219 A C 1.898 179.405 177.584 -0.129 0.000 1.151 219 A CA 0.953 52.891 52.037 -0.166 0.000 0.735 219 A CB -0.858 18.065 19.000 -0.128 0.000 0.802 219 A HN 0.827 nan 8.150 nan 0.000 0.467 220 G N -0.652 108.090 108.800 -0.098 0.000 2.225 220 G HA2 -0.222 3.742 3.960 0.007 0.000 0.264 220 G HA3 -0.222 3.742 3.960 0.007 0.000 0.264 220 G C -0.018 174.857 174.900 -0.042 0.000 1.060 220 G CA 0.292 45.353 45.100 -0.065 0.000 0.833 220 G HN 0.499 nan 8.290 nan 0.000 0.498 221 I N 1.224 121.768 120.570 -0.042 0.000 2.291 221 I HA 0.215 4.389 4.170 0.007 0.000 0.292 221 I C 1.138 177.255 176.117 0.000 0.000 1.064 221 I CA -0.355 60.937 61.300 -0.013 0.000 1.269 221 I CB 0.854 38.847 38.000 -0.011 0.000 1.418 221 I HN 0.280 nan 8.210 nan 0.000 0.485 222 D N 3.236 123.644 120.400 0.013 0.000 2.197 222 D HA -0.077 4.567 4.640 0.007 0.000 0.212 222 D C 0.500 176.822 176.300 0.036 0.000 0.963 222 D CA 0.504 54.516 54.000 0.020 0.000 0.864 222 D CB 0.052 40.862 40.800 0.016 0.000 1.009 222 D HN 0.284 nan 8.370 nan 0.000 0.479 223 D N -0.010 120.418 120.400 0.046 0.000 2.373 223 D HA 0.076 4.720 4.640 0.007 0.000 0.227 223 D C 0.315 176.670 176.300 0.093 0.000 1.091 223 D CA -0.636 53.400 54.000 0.061 0.000 0.840 223 D CB 1.365 42.197 40.800 0.053 0.000 1.060 223 D HN -0.058 nan 8.370 nan 0.000 0.502 224 L N 4.540 125.829 121.223 0.110 0.000 2.622 224 L HA 0.124 4.468 4.340 0.007 0.000 0.233 224 L C 1.102 178.075 176.870 0.173 0.000 1.156 224 L CA 0.872 55.814 54.840 0.169 0.000 0.866 224 L CB -0.525 41.629 42.059 0.158 0.000 0.980 224 L HN 0.442 nan 8.230 nan 0.000 0.448 225 N N -0.163 118.609 118.700 0.120 0.000 2.187 225 N HA 0.028 4.773 4.740 0.007 0.000 0.212 225 N C -0.352 175.212 175.510 0.091 0.000 1.152 225 N CA 0.036 53.144 53.050 0.097 0.000 0.872 225 N CB 0.307 38.831 38.487 0.062 0.000 1.025 225 N HN 0.484 nan 8.380 nan 0.000 0.514 226 N N 0.970 119.732 118.700 0.104 0.000 2.732 226 N HA 0.169 4.913 4.740 0.007 0.000 0.247 226 N C -1.282 174.286 175.510 0.097 0.000 1.305 226 N CA -0.305 52.796 53.050 0.085 0.000 0.762 226 N CB 0.630 39.153 38.487 0.059 0.000 1.361 226 N HN 0.126 nan 8.380 nan 0.000 0.545 227 I N 0.030 120.673 120.570 0.122 0.000 2.646 227 I HA 0.626 4.801 4.170 0.007 0.000 0.299 227 I C 0.195 176.378 176.117 0.110 0.000 1.036 227 I CA -0.718 60.654 61.300 0.120 0.000 1.074 227 I CB 2.025 40.126 38.000 0.168 0.000 1.258 227 I HN 0.215 nan 8.210 nan 0.000 0.430 228 S N 3.895 119.653 115.700 0.097 0.000 2.632 228 S HA 0.309 4.783 4.470 0.007 0.000 0.267 228 S C 0.639 175.346 174.600 0.178 0.000 1.276 228 S CA -0.469 57.802 58.200 0.119 0.000 0.998 228 S CB 1.145 64.399 63.200 0.089 0.000 0.953 228 S HN 0.737 nan 8.310 nan 0.000 0.547 229 F N 1.429 121.413 119.950 0.056 0.000 2.161 229 F HA -0.062 4.469 4.527 0.005 0.000 0.300 229 F C 2.312 178.197 175.800 0.141 0.000 1.089 229 F CA 1.834 59.894 58.000 0.100 0.000 1.282 229 F CB -0.445 38.592 39.000 0.063 0.000 1.010 229 F HN 0.662 nan 8.300 nan 0.000 0.485 230 E N 0.228 120.472 120.200 0.073 0.000 2.077 230 E HA -0.243 4.111 4.350 0.007 0.000 0.193 230 E C 2.180 178.732 176.600 -0.081 0.000 0.989 230 E CA 1.473 57.852 56.400 -0.035 0.000 0.800 230 E CB -0.502 29.207 29.700 0.016 0.000 0.746 230 E HN 0.619 nan 8.360 nan 0.000 0.452 231 Q N -0.632 119.149 119.800 -0.030 0.000 2.119 231 Q HA -0.125 4.219 4.340 0.007 0.000 0.201 231 Q C 2.018 177.967 176.000 -0.085 0.000 0.972 231 Q CA 0.993 56.764 55.803 -0.052 0.000 0.847 231 Q CB -0.219 28.514 28.738 -0.008 0.000 0.903 231 Q HN 0.203 nan 8.270 nan 0.000 0.433 232 F N 1.073 120.889 119.950 -0.222 0.000 2.146 232 F HA -0.118 4.412 4.527 0.006 0.000 0.298 232 F C 1.686 177.359 175.800 -0.212 0.000 1.096 232 F CA 1.045 58.874 58.000 -0.284 0.000 1.275 232 F CB -0.051 38.774 39.000 -0.292 0.000 1.008 232 F HN -0.048 nan 8.300 nan 0.000 0.480 233 L N -0.857 120.160 121.223 -0.343 0.000 2.131 233 L HA -0.214 4.130 4.340 0.007 0.000 0.210 233 L C 2.719 179.472 176.870 -0.196 0.000 1.092 233 L CA 1.380 56.048 54.840 -0.287 0.000 0.759 233 L CB -0.974 40.923 42.059 -0.269 0.000 0.903 233 L HN 0.223 nan 8.230 nan 0.000 0.435 234 S N 0.317 115.903 115.700 -0.190 0.000 2.348 234 S HA -0.151 4.323 4.470 0.007 0.000 0.221 234 S C 2.013 176.530 174.600 -0.139 0.000 1.033 234 S CA 1.167 59.285 58.200 -0.137 0.000 1.010 234 S CB -0.175 62.942 63.200 -0.138 0.000 0.891 234 S HN 0.293 nan 8.310 nan 0.000 0.442 235 L N 0.030 121.130 121.223 -0.204 0.000 2.012 235 L HA -0.102 4.243 4.340 0.007 0.000 0.210 235 L C 2.369 179.114 176.870 -0.209 0.000 1.073 235 L CA 1.883 56.653 54.840 -0.117 0.000 0.748 235 L CB -0.723 41.204 42.059 -0.220 0.000 0.891 235 L HN 0.387 nan 8.230 nan 0.000 0.431 236 F N 1.095 120.630 119.950 -0.692 0.000 2.269 236 F HA -0.211 4.320 4.527 0.006 0.000 0.301 236 F C 2.156 177.707 175.800 -0.415 0.000 1.082 236 F CA 1.637 59.062 58.000 -0.957 0.000 1.360 236 F CB -0.355 38.269 39.000 -0.628 0.000 1.041 236 F HN 0.084 nan 8.300 nan 0.000 0.512 237 N N -0.483 117.993 118.700 -0.374 0.000 2.135 237 N HA -0.141 4.604 4.740 0.007 0.000 0.186 237 N C 1.931 177.249 175.510 -0.321 0.000 1.027 237 N CA 1.594 54.433 53.050 -0.352 0.000 0.849 237 N CB -0.230 38.152 38.487 -0.175 0.000 1.002 237 N HN 0.172 nan 8.380 nan 0.000 0.425 238 S N -0.569 115.016 115.700 -0.191 0.000 2.382 238 S HA -0.161 4.313 4.470 0.007 0.000 0.228 238 S C 1.631 176.212 174.600 -0.031 0.000 1.027 238 S CA 0.877 58.962 58.200 -0.192 0.000 0.991 238 S CB -0.582 62.606 63.200 -0.020 0.000 0.823 238 S HN 0.483 nan 8.310 nan 0.000 0.469 239 Y N 2.633 122.891 120.300 -0.071 0.000 2.165 239 Y HA -0.176 4.378 4.550 0.007 0.000 0.286 239 Y C 2.013 177.776 175.900 -0.228 0.000 1.155 239 Y CA 1.490 59.513 58.100 -0.128 0.000 1.164 239 Y CB -0.326 37.705 38.460 -0.715 0.000 0.978 239 Y HN 0.102 nan 8.280 nan 0.000 0.513 240 K N -0.413 119.653 120.400 -0.557 0.000 2.026 240 K HA -0.183 4.141 4.320 0.007 0.000 0.208 240 K C 2.018 178.400 176.600 -0.362 0.000 1.048 240 K CA 1.508 57.468 56.287 -0.546 0.000 0.929 240 K CB -0.657 31.520 32.500 -0.538 0.000 0.713 240 K HN 0.316 nan 8.250 nan 0.000 0.439 241 L N 0.744 121.761 121.223 -0.342 0.000 2.043 241 L HA -0.164 4.180 4.340 0.007 0.000 0.212 241 L C 1.781 178.510 176.870 -0.235 0.000 1.075 241 L CA 1.733 56.378 54.840 -0.326 0.000 0.752 241 L CB -0.465 41.318 42.059 -0.460 0.000 0.891 241 L HN 0.028 nan 8.230 nan 0.000 0.432 242 F N -0.046 119.807 119.950 -0.161 0.000 2.771 242 F HA 0.013 4.544 4.527 0.006 0.000 0.299 242 F C 1.255 176.957 175.800 -0.164 0.000 1.177 242 F CA 0.454 58.388 58.000 -0.111 0.000 1.450 242 F CB -0.388 38.607 39.000 -0.008 0.000 1.114 242 F HN 0.286 nan 8.300 nan 0.000 0.587 243 N N -0.397 118.247 118.700 -0.093 0.000 2.475 243 N HA 0.033 4.777 4.740 0.007 0.000 0.272 243 N C 0.069 175.489 175.510 -0.150 0.000 1.482 243 N CA -0.047 52.916 53.050 -0.146 0.000 0.863 243 N CB 0.752 39.076 38.487 -0.273 0.000 1.400 243 N HN -0.027 nan 8.380 nan 0.000 0.489 244 K N 0.000 120.325 120.400 -0.126 0.000 2.780 244 K HA 0.000 4.324 4.320 0.007 0.000 0.191 244 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 244 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543