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 2he5_1_A DATA FIRST_RESID 6 DATA SEQUENCE HCVILNDGNF IPVLGFGTAL PLECPKSKAK ELTKIAIDAG FHHFDSASVY DATA SEQUENCE NTEDHVGEAI RSKIADGTVR REDIFYTSKV WCTSLHPELV RASLERSLQK DATA SEQUENCE LQFDYVDLYL IHYPMALKPG EENFPVDEHG KLIFDRVDLC ATWEAMEKCK DATA SEQUENCE DAGLTKSIGV SNFNYRQLEM ILNKPGLKYK PVCNQVECHP YLNQMKLLDF DATA SEQUENCE CKSKDIVLVA YGVLGTQRYG GWVDQNSPVL LDEPVLGSMA KKYNRTPALI DATA SEQUENCE ALRYQLQRGI VVLNTSLKEE RIKENMQVFE FQLSSEDMKV LDGLNRNMRY DATA SEQUENCE IPAAIFKGHP NWPFLDEY 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.307 175.328 -0.034 0.000 0.993 6 H CA 0.000 55.931 56.048 -0.195 0.000 1.023 6 H CB 0.000 29.564 29.762 -0.330 0.000 1.292 7 C N 1.574 120.939 119.300 0.108 0.000 2.656 7 C HA 0.828 5.115 4.460 -0.289 0.000 0.404 7 C C 0.385 175.505 174.990 0.216 0.000 1.423 7 C CA -0.726 58.385 59.018 0.155 0.000 1.784 7 C CB 2.501 30.335 27.740 0.157 0.000 2.093 7 C HN 0.589 nan 8.230 nan 0.000 0.492 8 V N 0.679 120.755 119.914 0.270 0.000 3.147 8 V HA 0.589 4.536 4.120 -0.289 0.000 0.299 8 V C -1.561 174.577 176.094 0.074 0.000 1.302 8 V CA -0.445 61.967 62.300 0.185 0.000 1.015 8 V CB 1.882 33.743 31.823 0.063 0.000 1.086 8 V HN 0.834 nan 8.190 nan 0.000 0.437 9 I N 4.856 125.301 120.570 -0.209 0.000 2.437 9 I HA 0.546 4.542 4.170 -0.289 0.000 0.298 9 I C -0.709 175.206 176.117 -0.335 0.000 0.984 9 I CA -0.772 60.115 61.300 -0.689 0.000 1.214 9 I CB 1.419 38.712 38.000 -1.178 0.000 1.365 9 I HN 0.649 nan 8.210 nan 0.000 0.469 10 L N 5.701 126.751 121.223 -0.288 0.000 2.357 10 L HA 0.298 4.465 4.340 -0.289 0.000 0.273 10 L C 0.974 177.773 176.870 -0.119 0.000 1.080 10 L CA -0.741 54.020 54.840 -0.132 0.000 0.803 10 L CB 0.852 42.886 42.059 -0.042 0.000 1.174 10 L HN 0.666 nan 8.230 nan 0.000 0.443 11 N N 0.401 119.062 118.700 -0.065 0.000 2.724 11 N HA -0.194 4.373 4.740 -0.289 0.000 0.198 11 N C 0.473 175.982 175.510 -0.000 0.000 1.301 11 N CA 0.767 53.794 53.050 -0.039 0.000 0.942 11 N CB -0.460 38.014 38.487 -0.022 0.000 1.033 11 N HN 0.692 nan 8.380 nan 0.000 0.447 12 D N -2.496 117.901 120.400 -0.004 0.000 2.431 12 D HA 0.174 4.641 4.640 -0.289 0.000 0.213 12 D C 1.133 177.435 176.300 0.003 0.000 1.130 12 D CA 0.185 54.203 54.000 0.031 0.000 0.834 12 D CB -0.289 40.527 40.800 0.027 0.000 0.985 12 D HN 0.234 nan 8.370 nan 0.000 0.504 13 G N 0.369 109.137 108.800 -0.052 0.000 2.195 13 G HA2 -0.264 3.523 3.960 -0.289 0.000 0.246 13 G HA3 -0.264 3.523 3.960 -0.289 0.000 0.246 13 G C 0.210 175.052 174.900 -0.097 0.000 0.984 13 G CA -0.078 44.981 45.100 -0.067 0.000 0.633 13 G HN 0.417 nan 8.290 nan 0.000 0.525 14 N N -0.213 118.440 118.700 -0.078 0.000 2.476 14 N HA 0.678 5.245 4.740 -0.289 0.000 0.275 14 N C -0.687 174.745 175.510 -0.129 0.000 1.190 14 N CA 0.102 53.160 53.050 0.013 0.000 0.977 14 N CB 0.659 39.210 38.487 0.106 0.000 1.200 14 N HN 0.069 nan 8.380 nan 0.000 0.515 15 F N 0.514 120.535 119.950 0.118 0.000 2.492 15 F HA 0.567 4.920 4.527 -0.290 0.000 0.327 15 F C 0.467 176.313 175.800 0.077 0.000 1.079 15 F CA -0.772 57.273 58.000 0.076 0.000 0.967 15 F CB 1.565 40.594 39.000 0.050 0.000 1.169 15 F HN 0.155 nan 8.300 nan 0.000 0.472 16 I N 3.701 124.297 120.570 0.043 0.000 2.582 16 I HA 0.481 4.478 4.170 -0.289 0.000 0.292 16 I C -2.797 173.180 176.117 -0.233 0.000 1.066 16 I CA -2.744 58.275 61.300 -0.468 0.000 1.053 16 I CB 2.664 40.204 38.000 -0.766 0.000 1.241 16 I HN 0.256 nan 8.210 nan 0.000 0.421 17 P HA 0.014 nan 4.420 nan 0.000 0.271 17 P C 0.950 178.340 177.300 0.150 0.000 1.233 17 P CA -0.238 62.902 63.100 0.068 0.000 0.764 17 P CB 0.739 32.559 31.700 0.200 0.000 0.825 18 V N 2.226 122.239 119.914 0.165 0.000 2.982 18 V HA -0.082 3.865 4.120 -0.289 0.000 0.265 18 V C 0.630 176.817 176.094 0.155 0.000 1.122 18 V CA 1.276 63.666 62.300 0.151 0.000 1.143 18 V CB -0.959 30.959 31.823 0.158 0.000 0.726 18 V HN 0.301 nan 8.190 nan 0.000 0.507 19 L N 1.459 122.809 121.223 0.212 0.000 2.372 19 L HA 0.937 5.104 4.340 -0.289 0.000 0.274 19 L C 0.024 176.969 176.870 0.125 0.000 0.988 19 L CA 0.190 55.113 54.840 0.139 0.000 0.833 19 L CB 1.097 43.239 42.059 0.138 0.000 1.236 19 L HN 0.209 nan 8.230 nan 0.000 0.410 20 G N 2.897 111.646 108.800 -0.086 0.000 2.569 20 G HA2 0.546 4.333 3.960 -0.289 0.000 0.300 20 G HA3 0.546 4.333 3.960 -0.289 0.000 0.300 20 G C -1.982 172.837 174.900 -0.135 0.000 1.269 20 G CA -0.515 44.340 45.100 -0.409 0.000 0.959 20 G HN 0.378 nan 8.290 nan 0.000 0.478 21 F N 1.009 120.676 119.950 -0.472 0.000 2.444 21 F HA 0.657 5.024 4.527 -0.266 0.000 0.342 21 F C 0.613 176.247 175.800 -0.277 0.000 1.121 21 F CA -0.771 56.908 58.000 -0.535 0.000 0.997 21 F CB 1.729 40.111 39.000 -1.030 0.000 1.130 21 F HN 0.613 nan 8.300 nan 0.000 0.454 22 G N 2.027 110.434 108.800 -0.655 0.000 2.415 22 G HA2 0.398 4.185 3.960 -0.289 0.000 0.269 22 G HA3 0.398 4.185 3.960 -0.289 0.000 0.269 22 G C 0.199 174.833 174.900 -0.444 0.000 1.209 22 G CA -0.144 44.717 45.100 -0.398 0.000 0.835 22 G HN 0.782 nan 8.290 nan 0.000 0.534 23 T N -1.337 113.162 114.554 -0.091 0.000 3.243 23 T HA 0.577 4.754 4.350 -0.289 0.000 0.264 23 T C 0.776 175.416 174.700 -0.100 0.000 1.000 23 T CA 0.190 62.301 62.100 0.018 0.000 0.901 23 T CB 0.285 69.315 68.868 0.269 0.000 1.083 23 T HN 0.760 nan 8.240 nan 0.000 0.559 24 A N 1.505 124.088 122.820 -0.394 0.000 2.340 24 A HA 0.763 4.910 4.320 -0.289 0.000 0.268 24 A C -0.229 177.153 177.584 -0.337 0.000 1.100 24 A CA -0.594 51.037 52.037 -0.677 0.000 0.803 24 A CB 0.413 18.885 19.000 -0.881 0.000 1.043 24 A HN 0.635 nan 8.150 nan 0.000 0.488 25 L N 1.859 122.930 121.223 -0.252 0.000 2.381 25 L HA 0.418 4.584 4.340 -0.289 0.000 0.268 25 L C -2.266 174.535 176.870 -0.115 0.000 0.997 25 L CA -1.966 52.791 54.840 -0.138 0.000 0.818 25 L CB 2.186 44.201 42.059 -0.073 0.000 1.310 25 L HN 0.502 nan 8.230 nan 0.000 0.416 26 P HA 0.032 nan 4.420 nan 0.000 0.268 26 P C 0.672 177.943 177.300 -0.049 0.000 1.204 26 P CA -0.424 62.638 63.100 -0.064 0.000 0.768 26 P CB 0.677 32.347 31.700 -0.050 0.000 0.842 27 L N 3.349 124.547 121.223 -0.043 0.000 2.149 27 L HA -0.326 3.841 4.340 -0.289 0.000 0.223 27 L C 1.659 178.512 176.870 -0.028 0.000 1.089 27 L CA 2.117 56.936 54.840 -0.035 0.000 0.800 27 L CB -0.726 41.313 42.059 -0.032 0.000 0.897 27 L HN 0.449 nan 8.230 nan 0.000 0.443 28 E N -1.264 118.920 120.200 -0.025 0.000 1.998 28 E HA -0.053 4.123 4.350 -0.289 0.000 0.195 28 E C 1.037 177.624 176.600 -0.022 0.000 0.994 28 E CA 0.849 57.237 56.400 -0.020 0.000 0.835 28 E CB -0.964 28.725 29.700 -0.017 0.000 0.786 28 E HN 0.406 nan 8.360 nan 0.000 0.467 29 C N 3.628 122.913 119.300 -0.026 0.000 1.492 29 C HA -0.090 4.197 4.460 -0.289 0.000 0.451 29 C C -1.997 172.973 174.990 -0.034 0.000 1.479 29 C CA -0.987 58.013 59.018 -0.030 0.000 1.641 29 C CB -1.174 26.546 27.740 -0.033 0.000 2.985 29 C HN 0.277 nan 8.230 nan 0.000 0.561 30 P HA 0.093 nan 4.420 nan 0.000 0.269 30 P C 0.771 178.015 177.300 -0.094 0.000 1.209 30 P CA -0.060 63.008 63.100 -0.053 0.000 0.776 30 P CB 0.543 32.209 31.700 -0.056 0.000 0.876 31 K N 1.249 121.598 120.400 -0.086 0.000 2.228 31 K HA -0.147 3.999 4.320 -0.289 0.000 0.205 31 K C 1.848 178.126 176.600 -0.536 0.000 1.045 31 K CA 2.017 58.230 56.287 -0.122 0.000 0.931 31 K CB -0.954 31.610 32.500 0.107 0.000 0.727 31 K HN 0.616 nan 8.250 nan 0.000 0.458 32 S N 1.203 116.528 115.700 -0.625 0.000 2.368 32 S HA -0.149 4.148 4.470 -0.289 0.000 0.225 32 S C 1.954 176.372 174.600 -0.304 0.000 1.030 32 S CA 0.865 58.664 58.200 -0.668 0.000 0.999 32 S CB -0.174 62.847 63.200 -0.299 0.000 0.844 32 S HN 0.065 nan 8.310 nan 0.000 0.459 33 K N 2.258 122.557 120.400 -0.168 0.000 2.127 33 K HA -0.176 3.971 4.320 -0.289 0.000 0.212 33 K C 2.310 178.894 176.600 -0.027 0.000 1.050 33 K CA 1.907 58.151 56.287 -0.070 0.000 0.929 33 K CB -1.382 31.092 32.500 -0.044 0.000 0.715 33 K HN 0.513 nan 8.250 nan 0.000 0.457 34 A N 1.252 124.055 122.820 -0.028 0.000 1.903 34 A HA -0.288 3.858 4.320 -0.289 0.000 0.219 34 A C 2.248 179.891 177.584 0.097 0.000 1.191 34 A CA 2.510 54.589 52.037 0.070 0.000 0.638 34 A CB -0.621 18.443 19.000 0.106 0.000 0.823 34 A HN 0.505 nan 8.150 nan 0.000 0.451 35 K N -0.452 119.982 120.400 0.058 0.000 2.000 35 K HA -0.285 3.862 4.320 -0.289 0.000 0.218 35 K C 2.148 178.781 176.600 0.055 0.000 1.053 35 K CA 2.121 58.453 56.287 0.076 0.000 0.946 35 K CB -0.338 32.205 32.500 0.072 0.000 0.723 35 K HN 0.628 nan 8.250 nan 0.000 0.446 36 E N 0.445 120.663 120.200 0.030 0.000 2.065 36 E HA -0.252 3.925 4.350 -0.289 0.000 0.201 36 E C 2.162 178.784 176.600 0.036 0.000 1.016 36 E CA 1.900 58.315 56.400 0.025 0.000 0.818 36 E CB -0.190 29.517 29.700 0.012 0.000 0.749 36 E HN 0.382 nan 8.360 nan 0.000 0.453 37 L N 0.337 121.598 121.223 0.063 0.000 2.079 37 L HA -0.209 3.957 4.340 -0.289 0.000 0.210 37 L C 2.659 179.562 176.870 0.055 0.000 1.081 37 L CA 1.640 56.532 54.840 0.087 0.000 0.752 37 L CB -0.578 41.607 42.059 0.211 0.000 0.896 37 L HN 0.278 nan 8.230 nan 0.000 0.433 38 T N -0.619 114.019 114.554 0.140 0.000 2.668 38 T HA -0.184 3.993 4.350 -0.289 0.000 0.262 38 T C 1.889 176.628 174.700 0.064 0.000 1.045 38 T CA 1.157 63.363 62.100 0.178 0.000 1.152 38 T CB -0.111 68.822 68.868 0.109 0.000 0.864 38 T HN 0.263 nan 8.240 nan 0.000 0.419 39 K N 0.578 120.993 120.400 0.026 0.000 2.034 39 K HA -0.123 4.024 4.320 -0.289 0.000 0.214 39 K C 2.245 178.857 176.600 0.019 0.000 1.051 39 K CA 1.303 57.602 56.287 0.019 0.000 0.931 39 K CB -0.451 32.060 32.500 0.018 0.000 0.715 39 K HN 0.212 nan 8.250 nan 0.000 0.446 40 I N 1.271 121.835 120.570 -0.010 0.000 2.087 40 I HA -0.309 3.687 4.170 -0.289 0.000 0.240 40 I C 2.562 178.652 176.117 -0.046 0.000 1.054 40 I CA 1.788 63.069 61.300 -0.031 0.000 1.311 40 I CB -1.654 36.309 38.000 -0.061 0.000 1.024 40 I HN 0.171 nan 8.210 nan 0.000 0.402 41 A N 0.647 123.354 122.820 -0.187 0.000 1.972 41 A HA -0.167 3.980 4.320 -0.289 0.000 0.219 41 A C 2.407 180.103 177.584 0.187 0.000 1.169 41 A CA 1.377 53.280 52.037 -0.224 0.000 0.635 41 A CB -0.750 17.556 19.000 -1.156 0.000 0.810 41 A HN 0.438 nan 8.150 nan 0.000 0.446 42 I N 0.002 120.707 120.570 0.225 0.000 2.179 42 I HA -0.219 3.778 4.170 -0.289 0.000 0.242 42 I C 1.052 177.251 176.117 0.136 0.000 1.088 42 I CA 1.474 62.926 61.300 0.253 0.000 1.357 42 I CB -0.464 37.630 38.000 0.157 0.000 1.051 42 I HN 0.256 nan 8.210 nan 0.000 0.409 43 D N 0.938 121.395 120.400 0.096 0.000 2.358 43 D HA 0.044 4.511 4.640 -0.289 0.000 0.241 43 D C 1.346 177.686 176.300 0.067 0.000 1.094 43 D CA 0.523 54.565 54.000 0.070 0.000 0.907 43 D CB 0.383 41.213 40.800 0.051 0.000 0.893 43 D HN 0.352 nan 8.370 nan 0.000 0.528 44 A N -0.795 122.082 122.820 0.094 0.000 2.469 44 A HA 0.529 4.676 4.320 -0.289 0.000 0.245 44 A C 1.618 179.201 177.584 -0.003 0.000 1.221 44 A CA 0.568 52.657 52.037 0.087 0.000 0.946 44 A CB 0.728 19.834 19.000 0.177 0.000 1.049 44 A HN 0.185 nan 8.150 nan 0.000 0.529 45 G N -1.327 107.440 108.800 -0.054 0.000 2.231 45 G HA2 -0.179 3.608 3.960 -0.289 0.000 0.206 45 G HA3 -0.179 3.608 3.960 -0.289 0.000 0.206 45 G C -0.001 174.588 174.900 -0.519 0.000 0.996 45 G CA -0.237 44.727 45.100 -0.227 0.000 0.645 45 G HN 0.270 nan 8.290 nan 0.000 0.498 46 F N 1.621 121.394 119.950 -0.296 0.000 2.529 46 F HA 0.519 4.869 4.527 -0.295 0.000 0.365 46 F C 1.642 177.274 175.800 -0.279 0.000 1.102 46 F CA 0.700 58.534 58.000 -0.276 0.000 1.271 46 F CB 0.647 39.449 39.000 -0.331 0.000 1.120 46 F HN 0.108 nan 8.300 nan 0.000 0.579 47 H N 0.266 119.594 119.070 0.431 0.000 3.680 47 H HA 0.059 4.442 4.556 -0.289 0.000 0.260 47 H C -0.529 175.183 175.328 0.641 0.000 1.183 47 H CA -0.040 56.322 56.048 0.523 0.000 1.159 47 H CB 0.155 30.101 29.762 0.307 0.000 1.567 47 H HN 0.633 nan 8.280 nan 0.000 0.648 48 H N -0.088 119.238 119.070 0.428 0.000 2.551 48 H HA 0.358 4.744 4.556 -0.283 0.000 0.321 48 H C -1.388 174.040 175.328 0.166 0.000 1.028 48 H CA -0.640 55.645 56.048 0.396 0.000 1.215 48 H CB 0.523 30.405 29.762 0.201 0.000 1.414 48 H HN -0.174 nan 8.280 nan 0.000 0.480 49 F N 3.859 124.238 119.950 0.715 0.000 2.460 49 F HA 0.149 4.507 4.527 -0.281 0.000 0.341 49 F C 0.053 176.040 175.800 0.311 0.000 1.130 49 F CA -0.922 57.358 58.000 0.466 0.000 0.962 49 F CB 1.479 40.758 39.000 0.465 0.000 1.171 49 F HN 0.556 nan 8.300 nan 0.000 0.436 50 D N 2.469 123.023 120.400 0.256 0.000 2.249 50 D HA 0.355 4.822 4.640 -0.289 0.000 0.246 50 D C -0.667 175.691 176.300 0.097 0.000 1.114 50 D CA 0.454 54.535 54.000 0.136 0.000 0.854 50 D CB 1.617 42.465 40.800 0.079 0.000 1.132 50 D HN 0.549 nan 8.370 nan 0.000 0.461 51 S N 1.743 117.416 115.700 -0.046 0.000 2.720 51 S HA 0.874 5.171 4.470 -0.289 0.000 0.287 51 S C -1.794 172.676 174.600 -0.217 0.000 1.168 51 S CA -0.387 57.841 58.200 0.047 0.000 0.832 51 S CB 1.644 64.911 63.200 0.111 0.000 1.166 51 S HN 0.682 nan 8.310 nan 0.000 0.493 52 A N 0.560 123.114 122.820 -0.444 0.000 2.594 52 A HA 0.587 4.733 4.320 -0.289 0.000 0.296 52 A C 0.679 178.021 177.584 -0.402 0.000 1.061 52 A CA 0.124 51.786 52.037 -0.625 0.000 0.689 52 A CB 0.633 18.898 19.000 -1.226 0.000 1.280 52 A HN 1.376 nan 8.150 nan 0.000 0.406 53 S N 1.030 116.648 115.700 -0.136 0.000 2.359 53 S HA -0.164 4.133 4.470 -0.289 0.000 0.224 53 S C 1.715 176.260 174.600 -0.091 0.000 1.035 53 S CA 1.833 60.015 58.200 -0.029 0.000 1.018 53 S CB -0.786 62.465 63.200 0.085 0.000 0.876 53 S HN 1.566 nan 8.310 nan 0.000 0.448 54 V N 0.930 120.711 119.914 -0.222 0.000 2.568 54 V HA -0.160 3.787 4.120 -0.289 0.000 0.253 54 V C 2.046 178.106 176.094 -0.056 0.000 1.072 54 V CA 1.620 63.706 62.300 -0.357 0.000 1.084 54 V CB -0.987 30.243 31.823 -0.988 0.000 0.676 54 V HN 0.582 nan 8.190 nan 0.000 0.469 55 Y N 0.340 120.614 120.300 -0.042 0.000 2.352 55 Y HA 0.039 4.406 4.550 -0.305 0.000 0.292 55 Y C 1.781 177.695 175.900 0.022 0.000 1.136 55 Y CA 0.124 58.222 58.100 -0.003 0.000 1.227 55 Y CB -0.846 37.630 38.460 0.026 0.000 0.991 55 Y HN 0.418 nan 8.280 nan 0.000 0.545 56 N N -0.406 118.392 118.700 0.164 0.000 2.741 56 N HA -0.166 4.401 4.740 -0.289 0.000 0.250 56 N C 0.661 176.275 175.510 0.173 0.000 1.115 56 N CA 1.324 54.449 53.050 0.125 0.000 0.724 56 N CB -1.663 36.887 38.487 0.105 0.000 1.090 56 N HN 0.598 nan 8.380 nan 0.000 0.558 57 T N -4.506 110.177 114.554 0.214 0.000 3.044 57 T HA 0.206 4.383 4.350 -0.289 0.000 0.260 57 T C 1.315 176.134 174.700 0.197 0.000 1.019 57 T CA -0.012 62.240 62.100 0.252 0.000 0.921 57 T CB 0.653 69.670 68.868 0.249 0.000 1.053 57 T HN 0.169 nan 8.240 nan 0.000 0.533 58 E N 2.608 122.882 120.200 0.122 0.000 2.012 58 E HA -0.203 3.974 4.350 -0.289 0.000 0.197 58 E C 2.080 178.617 176.600 -0.105 0.000 1.007 58 E CA 1.700 58.123 56.400 0.038 0.000 0.816 58 E CB -0.188 29.519 29.700 0.011 0.000 0.762 58 E HN 0.743 nan 8.360 nan 0.000 0.451 59 D N 0.631 120.927 120.400 -0.172 0.000 2.172 59 D HA -0.260 4.207 4.640 -0.289 0.000 0.196 59 D C 1.658 177.797 176.300 -0.268 0.000 0.999 59 D CA 1.470 55.305 54.000 -0.274 0.000 0.856 59 D CB -0.503 40.092 40.800 -0.342 0.000 0.934 59 D HN 0.356 nan 8.370 nan 0.000 0.453 60 H N 0.280 119.333 119.070 -0.029 0.000 2.343 60 H HA 0.054 4.436 4.556 -0.290 0.000 0.303 60 H C 2.639 177.961 175.328 -0.011 0.000 1.068 60 H CA 0.811 56.854 56.048 -0.009 0.000 1.359 60 H CB -0.190 29.585 29.762 0.023 0.000 1.402 60 H HN 0.106 nan 8.280 nan 0.000 0.515 61 V N 0.642 120.631 119.914 0.125 0.000 2.515 61 V HA -0.141 3.805 4.120 -0.289 0.000 0.250 61 V C 2.609 178.671 176.094 -0.054 0.000 1.058 61 V CA 1.731 64.087 62.300 0.093 0.000 1.064 61 V CB -0.915 31.040 31.823 0.221 0.000 0.675 61 V HN 0.511 nan 8.190 nan 0.000 0.461 62 G N -0.994 107.687 108.800 -0.200 0.000 2.464 62 G HA2 -0.200 3.586 3.960 -0.289 0.000 0.217 62 G HA3 -0.200 3.586 3.960 -0.289 0.000 0.217 62 G C 1.490 176.307 174.900 -0.138 0.000 1.138 62 G CA 0.666 45.540 45.100 -0.376 0.000 0.793 62 G HN 0.560 nan 8.290 nan 0.000 0.539 63 E N 0.251 120.403 120.200 -0.081 0.000 2.107 63 E HA 0.079 4.256 4.350 -0.289 0.000 0.191 63 E C 2.694 179.296 176.600 0.004 0.000 0.982 63 E CA 0.744 57.130 56.400 -0.023 0.000 0.809 63 E CB -0.097 29.604 29.700 0.003 0.000 0.756 63 E HN 0.328 nan 8.360 nan 0.000 0.459 64 A N 1.015 123.837 122.820 0.004 0.000 1.873 64 A HA -0.116 4.031 4.320 -0.289 0.000 0.215 64 A C 2.109 179.677 177.584 -0.026 0.000 1.186 64 A CA 1.035 53.070 52.037 -0.004 0.000 0.616 64 A CB -0.530 18.467 19.000 -0.005 0.000 0.823 64 A HN 0.282 nan 8.150 nan 0.000 0.442 65 I N -0.817 119.729 120.570 -0.040 0.000 2.179 65 I HA -0.276 3.720 4.170 -0.289 0.000 0.242 65 I C 2.757 178.888 176.117 0.023 0.000 1.088 65 I CA 1.474 62.758 61.300 -0.026 0.000 1.357 65 I CB -0.433 37.600 38.000 0.054 0.000 1.051 65 I HN 0.278 nan 8.210 nan 0.000 0.409 66 R N 0.231 120.770 120.500 0.065 0.000 2.096 66 R HA -0.150 4.016 4.340 -0.289 0.000 0.235 66 R C 2.583 178.897 176.300 0.024 0.000 1.127 66 R CA 1.620 57.753 56.100 0.054 0.000 0.968 66 R CB -0.433 29.910 30.300 0.072 0.000 0.861 66 R HN 0.295 nan 8.270 nan 0.000 0.440 67 S N 0.682 116.393 115.700 0.018 0.000 2.368 67 S HA -0.106 4.191 4.470 -0.289 0.000 0.225 67 S C 1.742 176.350 174.600 0.014 0.000 1.030 67 S CA 1.161 59.370 58.200 0.015 0.000 0.999 67 S CB 0.074 63.283 63.200 0.015 0.000 0.844 67 S HN 0.107 nan 8.310 nan 0.000 0.459 68 K N 0.790 121.198 120.400 0.013 0.000 2.365 68 K HA 0.192 4.339 4.320 -0.289 0.000 0.199 68 K C 1.799 178.411 176.600 0.020 0.000 1.045 68 K CA 0.498 56.797 56.287 0.019 0.000 0.962 68 K CB -0.287 32.226 32.500 0.022 0.000 0.759 68 K HN 0.530 nan 8.250 nan 0.000 0.469 69 I N 0.167 120.744 120.570 0.011 0.000 2.584 69 I HA -0.117 3.880 4.170 -0.289 0.000 0.255 69 I C 2.258 178.378 176.117 0.005 0.000 1.145 69 I CA 0.497 61.800 61.300 0.004 0.000 1.462 69 I CB -0.243 37.748 38.000 -0.014 0.000 1.102 69 I HN -0.046 nan 8.210 nan 0.000 0.433 70 A N 1.532 124.356 122.820 0.007 0.000 1.930 70 A HA -0.228 3.919 4.320 -0.289 0.000 0.217 70 A C 1.569 179.158 177.584 0.009 0.000 1.175 70 A CA 2.066 54.107 52.037 0.007 0.000 0.627 70 A CB -0.655 18.351 19.000 0.009 0.000 0.815 70 A HN 0.571 nan 8.150 nan 0.000 0.443 71 D N -1.659 118.748 120.400 0.012 0.000 2.336 71 D HA 0.338 4.805 4.640 -0.289 0.000 0.228 71 D C 0.920 177.229 176.300 0.015 0.000 1.120 71 D CA 0.381 54.389 54.000 0.013 0.000 0.839 71 D CB -0.942 39.867 40.800 0.016 0.000 0.932 71 D HN 0.610 nan 8.370 nan 0.000 0.509 72 G N -0.087 108.721 108.800 0.014 0.000 2.371 72 G HA2 -0.322 3.465 3.960 -0.289 0.000 0.299 72 G HA3 -0.322 3.465 3.960 -0.289 0.000 0.299 72 G C 0.766 175.681 174.900 0.024 0.000 1.014 72 G CA 0.796 45.905 45.100 0.015 0.000 1.097 72 G HN 0.365 nan 8.290 nan 0.000 0.512 73 T N -1.652 112.922 114.554 0.033 0.000 3.015 73 T HA 0.404 4.581 4.350 -0.289 0.000 0.250 73 T C 0.846 175.589 174.700 0.071 0.000 1.057 73 T CA 1.218 63.348 62.100 0.050 0.000 1.066 73 T CB 0.500 69.400 68.868 0.053 0.000 0.959 73 T HN 1.530 nan 8.240 nan 0.000 0.488 74 V N -0.732 119.218 119.914 0.061 0.000 3.167 74 V HA 0.605 4.552 4.120 -0.289 0.000 0.293 74 V C -1.689 174.425 176.094 0.033 0.000 1.379 74 V CA -1.712 60.632 62.300 0.073 0.000 1.019 74 V CB 2.118 34.025 31.823 0.139 0.000 1.115 74 V HN 0.020 nan 8.190 nan 0.000 0.442 75 R N 1.081 121.591 120.500 0.016 0.000 2.536 75 R HA 0.591 4.758 4.340 -0.289 0.000 0.279 75 R C 1.026 177.317 176.300 -0.014 0.000 1.001 75 R CA -0.802 55.294 56.100 -0.006 0.000 1.027 75 R CB 1.376 31.668 30.300 -0.014 0.000 1.096 75 R HN 0.876 nan 8.270 nan 0.000 0.502 76 R N 2.262 122.734 120.500 -0.047 0.000 2.115 76 R HA -0.213 3.954 4.340 -0.289 0.000 0.239 76 R C 1.470 177.754 176.300 -0.027 0.000 1.133 76 R CA 2.369 58.411 56.100 -0.095 0.000 0.935 76 R CB -0.355 29.867 30.300 -0.131 0.000 0.853 76 R HN 0.767 nan 8.270 nan 0.000 0.433 77 E N 0.181 120.388 120.200 0.012 0.000 2.501 77 E HA -0.173 4.003 4.350 -0.289 0.000 0.203 77 E C -0.063 176.565 176.600 0.046 0.000 1.072 77 E CA 1.096 57.524 56.400 0.048 0.000 0.885 77 E CB -0.231 29.481 29.700 0.019 0.000 0.813 77 E HN 0.493 nan 8.360 nan 0.000 0.556 78 D N 0.479 120.896 120.400 0.029 0.000 2.388 78 D HA 0.186 4.653 4.640 -0.289 0.000 0.221 78 D C -0.009 176.366 176.300 0.125 0.000 1.133 78 D CA -0.109 53.894 54.000 0.004 0.000 0.831 78 D CB 0.536 41.291 40.800 -0.075 0.000 0.962 78 D HN 0.120 nan 8.370 nan 0.000 0.502 79 I N 1.125 121.804 120.570 0.181 0.000 2.439 79 I HA 0.223 4.220 4.170 -0.289 0.000 0.285 79 I C -0.780 175.540 176.117 0.339 0.000 1.021 79 I CA -0.891 60.597 61.300 0.314 0.000 1.091 79 I CB 1.384 39.504 38.000 0.200 0.000 1.242 79 I HN -0.195 nan 8.210 nan 0.000 0.439 80 F N 8.533 128.669 119.950 0.311 0.000 2.335 80 F HA 0.330 4.683 4.527 -0.290 0.000 0.365 80 F C -0.699 175.283 175.800 0.304 0.000 1.122 80 F CA -0.569 57.557 58.000 0.211 0.000 1.151 80 F CB 0.359 39.398 39.000 0.064 0.000 1.282 80 F HN 0.373 nan 8.300 nan 0.000 0.513 81 Y N 4.933 125.286 120.300 0.087 0.000 2.330 81 Y HA 0.495 4.879 4.550 -0.277 0.000 0.336 81 Y C -0.410 175.547 175.900 0.094 0.000 1.036 81 Y CA -0.381 57.853 58.100 0.224 0.000 1.125 81 Y CB 1.080 39.683 38.460 0.238 0.000 1.194 81 Y HN 0.492 nan 8.280 nan 0.000 0.469 82 T N 4.691 118.968 114.554 -0.463 0.000 2.829 82 T HA 0.491 4.668 4.350 -0.289 0.000 0.280 82 T C -1.051 173.391 174.700 -0.429 0.000 0.999 82 T CA -0.672 61.276 62.100 -0.252 0.000 0.983 82 T CB 1.393 70.304 68.868 0.072 0.000 0.968 82 T HN 0.571 nan 8.240 nan 0.000 0.446 83 S N 1.711 117.370 115.700 -0.067 0.000 2.599 83 S HA 0.739 5.036 4.470 -0.289 0.000 0.287 83 S C -1.511 173.114 174.600 0.041 0.000 1.105 83 S CA -0.871 57.360 58.200 0.052 0.000 0.899 83 S CB 0.964 64.350 63.200 0.311 0.000 1.100 83 S HN 0.619 nan 8.310 nan 0.000 0.482 84 K N 1.108 121.449 120.400 -0.098 0.000 2.426 84 K HA 0.562 4.709 4.320 -0.289 0.000 0.251 84 K C -1.548 174.962 176.600 -0.148 0.000 0.941 84 K CA -0.830 55.286 56.287 -0.285 0.000 0.808 84 K CB 2.186 34.420 32.500 -0.443 0.000 1.265 84 K HN 0.348 nan 8.250 nan 0.000 0.432 85 V N 3.825 123.575 119.914 -0.273 0.000 2.406 85 V HA 0.180 4.127 4.120 -0.289 0.000 0.272 85 V C -0.317 175.916 176.094 0.232 0.000 1.043 85 V CA -0.506 61.792 62.300 -0.002 0.000 0.915 85 V CB 0.231 31.994 31.823 -0.100 0.000 0.988 85 V HN 0.734 nan 8.190 nan 0.000 0.466 86 W N 6.041 127.380 121.300 0.064 0.000 2.089 86 W HA 0.041 4.521 4.660 -0.300 0.000 0.355 86 W C 1.230 177.763 176.519 0.024 0.000 1.305 86 W CA -0.536 56.841 57.345 0.054 0.000 1.281 86 W CB 0.894 30.380 29.460 0.043 0.000 1.183 86 W HN 0.717 nan 8.180 nan 0.000 0.604 87 C N 1.083 119.803 119.300 -0.967 0.000 2.411 87 C HA -0.227 4.060 4.460 -0.289 0.000 0.279 87 C C 2.684 177.392 174.990 -0.471 0.000 1.288 87 C CA 1.889 60.406 59.018 -0.834 0.000 1.764 87 C CB -1.847 25.168 27.740 -1.207 0.000 1.974 87 C HN 0.803 nan 8.230 nan 0.000 0.498 88 T N -2.122 112.185 114.554 -0.411 0.000 3.113 88 T HA -0.031 4.146 4.350 -0.289 0.000 0.263 88 T C 1.055 175.775 174.700 0.033 0.000 1.143 88 T CA 1.344 63.393 62.100 -0.084 0.000 1.090 88 T CB -0.241 68.670 68.868 0.071 0.000 0.922 88 T HN 0.418 nan 8.240 nan 0.000 0.521 89 S N 0.519 116.242 115.700 0.037 0.000 2.711 89 S HA 0.449 4.746 4.470 -0.289 0.000 0.247 89 S C 0.986 175.617 174.600 0.050 0.000 1.079 89 S CA -0.504 57.751 58.200 0.092 0.000 1.050 89 S CB -0.021 63.268 63.200 0.148 0.000 0.885 89 S HN 0.392 nan 8.310 nan 0.000 0.498 90 L N 0.802 121.992 121.223 -0.056 0.000 2.591 90 L HA 0.148 4.315 4.340 -0.289 0.000 0.228 90 L C 0.425 177.236 176.870 -0.097 0.000 1.133 90 L CA 0.422 55.212 54.840 -0.085 0.000 0.880 90 L CB -0.270 41.695 42.059 -0.156 0.000 1.033 90 L HN 0.388 nan 8.230 nan 0.000 0.450 91 H N 0.715 119.811 119.070 0.043 0.000 2.803 91 H HA 0.078 4.462 4.556 -0.286 0.000 0.330 91 H C -1.371 173.988 175.328 0.051 0.000 1.057 91 H CA -1.640 54.434 56.048 0.044 0.000 1.458 91 H CB 1.181 30.966 29.762 0.038 0.000 1.470 91 H HN -0.164 nan 8.280 nan 0.000 0.560 92 P HA -0.250 nan 4.420 nan 0.000 0.219 92 P C 1.236 178.595 177.300 0.099 0.000 1.158 92 P CA 1.765 64.932 63.100 0.112 0.000 0.895 92 P CB 0.296 32.055 31.700 0.098 0.000 0.792 93 E N -0.781 119.481 120.200 0.105 0.000 2.512 93 E HA -0.041 4.136 4.350 -0.289 0.000 0.195 93 E C 1.362 178.013 176.600 0.086 0.000 1.083 93 E CA 0.660 57.107 56.400 0.077 0.000 0.873 93 E CB -0.690 29.042 29.700 0.053 0.000 0.897 93 E HN 0.353 nan 8.360 nan 0.000 0.514 94 L N -0.453 120.838 121.223 0.114 0.000 2.766 94 L HA 0.099 4.266 4.340 -0.289 0.000 0.241 94 L C 2.163 179.105 176.870 0.120 0.000 1.080 94 L CA 0.017 54.926 54.840 0.115 0.000 0.909 94 L CB 0.102 42.245 42.059 0.140 0.000 1.277 94 L HN -0.117 nan 8.230 nan 0.000 0.510 95 V N 0.959 120.947 119.914 0.124 0.000 2.250 95 V HA -0.367 3.580 4.120 -0.289 0.000 0.250 95 V C 2.602 178.795 176.094 0.165 0.000 1.060 95 V CA 2.472 64.866 62.300 0.156 0.000 1.030 95 V CB -0.645 31.259 31.823 0.135 0.000 0.643 95 V HN 0.464 nan 8.190 nan 0.000 0.445 96 R N -0.250 120.307 120.500 0.095 0.000 2.189 96 R HA -0.029 4.138 4.340 -0.289 0.000 0.218 96 R C 2.212 178.532 176.300 0.034 0.000 1.074 96 R CA 1.134 57.261 56.100 0.044 0.000 0.991 96 R CB -0.296 30.015 30.300 0.018 0.000 0.883 96 R HN 0.514 nan 8.270 nan 0.000 0.457 97 A N -0.103 122.753 122.820 0.059 0.000 1.930 97 A HA -0.147 4.000 4.320 -0.289 0.000 0.217 97 A C 2.092 179.713 177.584 0.063 0.000 1.175 97 A CA 1.715 53.784 52.037 0.052 0.000 0.627 97 A CB -0.663 18.375 19.000 0.062 0.000 0.815 97 A HN 0.434 nan 8.150 nan 0.000 0.443 98 S N -0.538 115.226 115.700 0.107 0.000 2.348 98 S HA -0.154 4.142 4.470 -0.289 0.000 0.221 98 S C 1.969 176.628 174.600 0.099 0.000 1.033 98 S CA 1.552 59.836 58.200 0.141 0.000 1.010 98 S CB -0.498 62.841 63.200 0.231 0.000 0.891 98 S HN 0.486 nan 8.310 nan 0.000 0.442 99 L N 2.051 123.303 121.223 0.050 0.000 2.081 99 L HA -0.102 4.065 4.340 -0.289 0.000 0.212 99 L C 2.218 179.003 176.870 -0.142 0.000 1.080 99 L CA 2.154 56.859 54.840 -0.223 0.000 0.754 99 L CB -0.930 40.799 42.059 -0.550 0.000 0.893 99 L HN 0.445 nan 8.230 nan 0.000 0.433 100 E N -1.145 119.011 120.200 -0.072 0.000 2.076 100 E HA -0.230 3.947 4.350 -0.289 0.000 0.190 100 E C 2.242 178.822 176.600 -0.033 0.000 0.979 100 E CA 0.778 57.147 56.400 -0.051 0.000 0.807 100 E CB -0.146 29.537 29.700 -0.028 0.000 0.761 100 E HN 0.336 nan 8.360 nan 0.000 0.454 101 R N 1.417 121.912 120.500 -0.008 0.000 2.096 101 R HA -0.145 4.022 4.340 -0.289 0.000 0.240 101 R C 2.254 178.541 176.300 -0.022 0.000 1.139 101 R CA 2.060 58.160 56.100 -0.000 0.000 0.952 101 R CB -0.466 29.853 30.300 0.032 0.000 0.854 101 R HN -0.037 nan 8.270 nan 0.000 0.436 102 S N 0.498 116.188 115.700 -0.017 0.000 2.343 102 S HA -0.106 4.191 4.470 -0.289 0.000 0.219 102 S C 1.865 176.397 174.600 -0.113 0.000 1.033 102 S CA 1.527 59.704 58.200 -0.038 0.000 1.014 102 S CB -0.418 62.793 63.200 0.019 0.000 0.915 102 S HN 0.303 nan 8.310 nan 0.000 0.435 103 L N 1.169 122.328 121.223 -0.107 0.000 2.137 103 L HA -0.230 3.937 4.340 -0.289 0.000 0.213 103 L C 2.775 179.571 176.870 -0.122 0.000 1.085 103 L CA 1.221 55.989 54.840 -0.120 0.000 0.760 103 L CB -0.531 41.490 42.059 -0.062 0.000 0.893 103 L HN 0.298 nan 8.230 nan 0.000 0.434 104 Q N 0.604 120.348 119.800 -0.093 0.000 2.016 104 Q HA -0.172 3.995 4.340 -0.289 0.000 0.200 104 Q C 2.151 178.084 176.000 -0.113 0.000 0.978 104 Q CA 1.719 57.475 55.803 -0.078 0.000 0.833 104 Q CB 0.011 28.718 28.738 -0.051 0.000 0.895 104 Q HN 0.332 nan 8.270 nan 0.000 0.427 105 K N -0.491 119.829 120.400 -0.134 0.000 2.057 105 K HA -0.067 4.080 4.320 -0.289 0.000 0.206 105 K C 2.026 178.473 176.600 -0.255 0.000 1.050 105 K CA 1.218 57.407 56.287 -0.164 0.000 0.935 105 K CB -0.110 32.304 32.500 -0.144 0.000 0.715 105 K HN 0.190 nan 8.250 nan 0.000 0.439 106 L N 0.503 121.496 121.223 -0.382 0.000 2.240 106 L HA -0.058 4.109 4.340 -0.289 0.000 0.211 106 L C 0.336 176.873 176.870 -0.555 0.000 1.106 106 L CA 0.463 54.874 54.840 -0.715 0.000 0.793 106 L CB -0.192 41.086 42.059 -1.302 0.000 0.927 106 L HN 0.255 nan 8.230 nan 0.000 0.446 107 Q N -0.407 119.230 119.800 -0.271 0.000 2.461 107 Q HA -0.161 4.006 4.340 -0.289 0.000 0.298 107 Q C -0.760 175.363 176.000 0.205 0.000 1.399 107 Q CA 0.432 56.206 55.803 -0.048 0.000 0.778 107 Q CB -1.677 27.045 28.738 -0.027 0.000 1.130 107 Q HN 0.383 nan 8.270 nan 0.000 0.407 108 F N -1.063 118.789 119.950 -0.163 0.000 2.532 108 F HA 0.213 4.566 4.527 -0.291 0.000 0.321 108 F C 1.224 176.955 175.800 -0.115 0.000 1.089 108 F CA -1.366 56.518 58.000 -0.193 0.000 0.926 108 F CB 1.515 40.311 39.000 -0.341 0.000 1.168 108 F HN -0.033 nan 8.300 nan 0.000 0.459 109 D N 1.149 121.627 120.400 0.129 0.000 2.144 109 D HA -0.102 4.365 4.640 -0.289 0.000 0.200 109 D C -0.370 176.052 176.300 0.203 0.000 0.978 109 D CA 1.940 56.034 54.000 0.157 0.000 0.833 109 D CB 0.006 40.923 40.800 0.196 0.000 0.961 109 D HN 0.507 nan 8.370 nan 0.000 0.470 110 Y N -2.025 118.279 120.300 0.007 0.000 2.655 110 Y HA 0.526 4.903 4.550 -0.288 0.000 0.336 110 Y C -0.951 174.980 175.900 0.051 0.000 1.154 110 Y CA -1.681 56.413 58.100 -0.010 0.000 1.055 110 Y CB 1.115 39.541 38.460 -0.056 0.000 1.295 110 Y HN -0.203 nan 8.280 nan 0.000 0.465 111 V N -1.376 118.449 119.914 -0.148 0.000 2.769 111 V HA 0.513 4.460 4.120 -0.289 0.000 0.312 111 V C -0.717 175.341 176.094 -0.060 0.000 1.058 111 V CA -0.500 61.749 62.300 -0.085 0.000 0.952 111 V CB 1.900 33.782 31.823 0.099 0.000 1.019 111 V HN 0.940 nan 8.190 nan 0.000 0.445 112 D N 1.762 122.054 120.400 -0.181 0.000 2.289 112 D HA 0.268 4.735 4.640 -0.289 0.000 0.207 112 D C -0.033 176.011 176.300 -0.426 0.000 0.966 112 D CA 0.899 54.673 54.000 -0.377 0.000 0.868 112 D CB 0.351 40.599 40.800 -0.919 0.000 0.943 112 D HN 0.430 nan 8.370 nan 0.000 0.514 113 L N -0.293 120.787 121.223 -0.238 0.000 2.513 113 L HA 0.419 4.586 4.340 -0.289 0.000 0.261 113 L C -2.284 174.671 176.870 0.142 0.000 0.945 113 L CA -1.137 53.697 54.840 -0.010 0.000 0.848 113 L CB 1.727 43.865 42.059 0.131 0.000 1.334 113 L HN -0.171 nan 8.230 nan 0.000 0.407 114 Y N 4.985 125.277 120.300 -0.013 0.000 2.338 114 Y HA 0.769 5.149 4.550 -0.285 0.000 0.333 114 Y C -1.439 174.473 175.900 0.020 0.000 0.968 114 Y CA -1.026 57.069 58.100 -0.009 0.000 1.123 114 Y CB 1.417 39.863 38.460 -0.024 0.000 1.165 114 Y HN 0.576 nan 8.280 nan 0.000 0.452 115 L N 5.864 126.941 121.223 -0.243 0.000 2.319 115 L HA 0.594 4.761 4.340 -0.289 0.000 0.267 115 L C -0.586 176.116 176.870 -0.280 0.000 1.011 115 L CA -1.192 53.534 54.840 -0.189 0.000 0.818 115 L CB 2.375 44.361 42.059 -0.122 0.000 1.316 115 L HN 0.463 nan 8.230 nan 0.000 0.432 116 I N 0.808 121.309 120.570 -0.115 0.000 2.322 116 I HA 0.057 4.054 4.170 -0.289 0.000 0.292 116 I C 1.185 177.337 176.117 0.060 0.000 1.060 116 I CA -0.034 61.261 61.300 -0.008 0.000 1.309 116 I CB 0.824 38.906 38.000 0.137 0.000 1.415 116 I HN 0.701 nan 8.210 nan 0.000 0.492 117 H N 5.972 125.024 119.070 -0.031 0.000 2.353 117 H HA -0.094 4.282 4.556 -0.299 0.000 0.298 117 H C -0.430 174.773 175.328 -0.209 0.000 1.103 117 H CA 1.511 57.528 56.048 -0.053 0.000 1.293 117 H CB 0.358 30.211 29.762 0.152 0.000 1.372 117 H HN 0.512 nan 8.280 nan 0.000 0.501 118 Y N -2.273 118.116 120.300 0.149 0.000 2.552 118 Y HA 0.204 4.586 4.550 -0.279 0.000 0.337 118 Y C -1.891 173.896 175.900 -0.188 0.000 1.094 118 Y CA -2.176 55.870 58.100 -0.089 0.000 1.028 118 Y CB 2.099 40.305 38.460 -0.424 0.000 1.321 118 Y HN -0.045 nan 8.280 nan 0.000 0.456 119 P HA 0.005 nan 4.420 nan 0.000 0.252 119 P C -0.495 176.536 177.300 -0.448 0.000 1.265 119 P CA 1.018 63.826 63.100 -0.487 0.000 0.775 119 P CB 0.132 31.229 31.700 -1.004 0.000 1.128 120 M N -0.163 119.111 119.600 -0.542 0.000 2.578 120 M HA 0.651 4.958 4.480 -0.289 0.000 0.321 120 M C -0.049 175.937 176.300 -0.522 0.000 1.182 120 M CA -0.924 53.910 55.300 -0.776 0.000 0.965 120 M CB 2.578 34.318 32.600 -1.434 0.000 1.694 120 M HN -0.222 nan 8.290 nan 0.000 0.461 121 A N 2.604 125.257 122.820 -0.278 0.000 2.354 121 A HA 0.997 5.144 4.320 -0.289 0.000 0.321 121 A C -1.151 176.425 177.584 -0.013 0.000 1.125 121 A CA -0.710 51.217 52.037 -0.183 0.000 0.799 121 A CB 1.300 20.194 19.000 -0.177 0.000 1.293 121 A HN 0.856 nan 8.150 nan 0.000 0.452 122 L N 0.197 121.384 121.223 -0.061 0.000 2.359 122 L HA 0.490 4.657 4.340 -0.289 0.000 0.256 122 L C 0.228 177.133 176.870 0.059 0.000 1.026 122 L CA -1.070 53.800 54.840 0.049 0.000 0.828 122 L CB 1.934 43.984 42.059 -0.016 0.000 1.406 122 L HN 0.840 nan 8.230 nan 0.000 0.413 123 K N 2.416 122.869 120.400 0.090 0.000 2.366 123 K HA 0.040 4.187 4.320 -0.289 0.000 0.272 123 K C -2.215 174.442 176.600 0.095 0.000 1.151 123 K CA -0.980 55.364 56.287 0.095 0.000 1.173 123 K CB 0.154 32.697 32.500 0.072 0.000 0.853 123 K HN 0.160 nan 8.250 nan 0.000 0.473 124 P HA -0.043 nan 4.420 nan 0.000 0.261 124 P C -0.338 177.021 177.300 0.099 0.000 1.165 124 P CA 0.438 63.611 63.100 0.122 0.000 0.759 124 P CB 0.765 32.551 31.700 0.143 0.000 0.772 125 G N 1.959 110.824 108.800 0.108 0.000 2.328 125 G HA2 0.009 3.796 3.960 -0.289 0.000 0.299 125 G HA3 0.009 3.796 3.960 -0.289 0.000 0.299 125 G C 0.192 175.166 174.900 0.122 0.000 1.435 125 G CA -0.588 44.573 45.100 0.101 0.000 0.865 125 G HN 0.344 nan 8.290 nan 0.000 0.601 126 E N -0.520 119.745 120.200 0.108 0.000 2.110 126 E HA -0.087 4.090 4.350 -0.289 0.000 0.193 126 E C 0.715 177.404 176.600 0.149 0.000 0.988 126 E CA 0.705 57.175 56.400 0.117 0.000 0.804 126 E CB 0.174 29.928 29.700 0.090 0.000 0.745 126 E HN 0.344 nan 8.360 nan 0.000 0.458 127 E N 1.197 121.488 120.200 0.151 0.000 2.366 127 E HA -0.014 4.163 4.350 -0.289 0.000 0.266 127 E C 0.289 177.049 176.600 0.267 0.000 1.015 127 E CA -0.026 56.490 56.400 0.193 0.000 0.906 127 E CB 0.525 30.326 29.700 0.167 0.000 0.979 127 E HN 0.141 nan 8.360 nan 0.000 0.443 128 N N 2.887 121.803 118.700 0.359 0.000 2.515 128 N HA -0.062 4.505 4.740 -0.289 0.000 0.185 128 N C -0.270 175.431 175.510 0.318 0.000 1.109 128 N CA 0.501 53.840 53.050 0.482 0.000 0.903 128 N CB 0.196 38.874 38.487 0.319 0.000 0.969 128 N HN 0.266 nan 8.380 nan 0.000 0.450 129 F N 1.041 121.168 119.950 0.294 0.000 2.566 129 F HA 0.302 4.651 4.527 -0.296 0.000 0.347 129 F C -2.178 173.688 175.800 0.110 0.000 1.515 129 F CA -2.213 55.914 58.000 0.212 0.000 1.103 129 F CB 0.911 40.005 39.000 0.156 0.000 1.385 129 F HN -0.202 nan 8.300 nan 0.000 0.560 130 P HA 0.118 nan 4.420 nan 0.000 0.264 130 P C -0.433 176.906 177.300 0.066 0.000 1.183 130 P CA 0.503 63.671 63.100 0.113 0.000 0.763 130 P CB 1.799 33.550 31.700 0.085 0.000 0.807 131 V N -0.195 119.742 119.914 0.039 0.000 3.130 131 V HA 0.589 4.536 4.120 -0.289 0.000 0.310 131 V C -0.323 175.753 176.094 -0.029 0.000 1.158 131 V CA -1.243 61.053 62.300 -0.007 0.000 1.029 131 V CB 1.888 33.716 31.823 0.010 0.000 1.057 131 V HN 0.544 nan 8.190 nan 0.000 0.436 132 D N 0.341 120.709 120.400 -0.054 0.000 2.478 132 D HA 0.287 4.754 4.640 -0.289 0.000 0.263 132 D C 0.970 177.201 176.300 -0.114 0.000 1.153 132 D CA -0.147 53.812 54.000 -0.069 0.000 1.038 132 D CB 0.468 41.239 40.800 -0.048 0.000 1.120 132 D HN 0.709 nan 8.370 nan 0.000 0.564 133 E N -0.348 119.719 120.200 -0.221 0.000 2.510 133 E HA -0.234 3.943 4.350 -0.289 0.000 0.202 133 E C 0.226 176.564 176.600 -0.437 0.000 1.072 133 E CA 1.097 57.299 56.400 -0.331 0.000 0.883 133 E CB -0.560 28.899 29.700 -0.401 0.000 0.818 133 E HN 0.560 nan 8.360 nan 0.000 0.548 134 H N -0.477 118.573 119.070 -0.034 0.000 2.592 134 H HA 0.312 4.695 4.556 -0.289 0.000 0.279 134 H C 1.188 176.493 175.328 -0.039 0.000 1.089 134 H CA 0.308 56.335 56.048 -0.035 0.000 1.150 134 H CB 1.017 30.754 29.762 -0.042 0.000 1.575 134 H HN 0.379 nan 8.280 nan 0.000 0.547 135 G N 1.508 110.318 108.800 0.016 0.000 2.184 135 G HA2 -0.271 3.516 3.960 -0.289 0.000 0.264 135 G HA3 -0.271 3.516 3.960 -0.289 0.000 0.264 135 G C 0.328 175.217 174.900 -0.019 0.000 0.975 135 G CA -0.015 45.087 45.100 0.002 0.000 0.642 135 G HN 0.132 nan 8.290 nan 0.000 0.536 136 K N 0.370 120.749 120.400 -0.035 0.000 2.218 136 K HA 0.474 4.621 4.320 -0.289 0.000 0.276 136 K C 1.052 177.546 176.600 -0.177 0.000 1.022 136 K CA -0.623 55.593 56.287 -0.118 0.000 0.946 136 K CB 1.002 33.415 32.500 -0.146 0.000 1.000 136 K HN 0.295 nan 8.250 nan 0.000 0.468 137 L N 3.117 124.183 121.223 -0.260 0.000 2.453 137 L HA 0.118 4.285 4.340 -0.289 0.000 0.272 137 L C 0.628 177.248 176.870 -0.417 0.000 1.182 137 L CA -0.149 54.542 54.840 -0.248 0.000 0.858 137 L CB 0.251 42.191 42.059 -0.197 0.000 1.120 137 L HN 0.409 nan 8.230 nan 0.000 0.474 138 I N 4.418 124.876 120.570 -0.186 0.000 2.293 138 I HA 0.038 4.035 4.170 -0.289 0.000 0.299 138 I C 0.204 176.320 176.117 -0.003 0.000 1.153 138 I CA -0.306 60.909 61.300 -0.142 0.000 1.302 138 I CB -0.336 37.645 38.000 -0.032 0.000 1.460 138 I HN 0.336 nan 8.210 nan 0.000 0.552 139 F N 4.055 124.027 119.950 0.037 0.000 2.444 139 F HA 0.243 4.597 4.527 -0.288 0.000 0.297 139 F C 0.649 176.469 175.800 0.033 0.000 1.295 139 F CA -0.333 57.706 58.000 0.064 0.000 1.286 139 F CB 0.066 39.038 39.000 -0.047 0.000 1.298 139 F HN 0.410 nan 8.300 nan 0.000 0.531 140 D N -1.531 119.033 120.400 0.274 0.000 2.747 140 D HA 0.208 4.675 4.640 -0.289 0.000 0.218 140 D C -1.365 174.998 176.300 0.106 0.000 1.230 140 D CA -0.808 53.287 54.000 0.158 0.000 0.774 140 D CB 0.989 41.886 40.800 0.162 0.000 1.667 140 D HN 0.559 nan 8.370 nan 0.000 0.499 141 R N 1.272 121.816 120.500 0.074 0.000 2.457 141 R HA 0.855 5.022 4.340 -0.289 0.000 0.284 141 R C -1.087 175.238 176.300 0.041 0.000 1.024 141 R CA -0.740 55.382 56.100 0.035 0.000 1.025 141 R CB 1.522 31.831 30.300 0.016 0.000 1.063 141 R HN 0.109 nan 8.270 nan 0.000 0.493 142 V N 1.242 121.145 119.914 -0.017 0.000 3.048 142 V HA 0.095 4.042 4.120 -0.289 0.000 0.303 142 V C -1.302 174.785 176.094 -0.011 0.000 1.214 142 V CA -0.944 61.330 62.300 -0.044 0.000 0.984 142 V CB 2.233 33.907 31.823 -0.249 0.000 1.054 142 V HN 0.935 nan 8.190 nan 0.000 0.430 143 D N 2.687 123.105 120.400 0.030 0.000 2.402 143 D HA 0.305 4.772 4.640 -0.289 0.000 0.235 143 D C 1.213 177.544 176.300 0.051 0.000 1.226 143 D CA -0.020 54.001 54.000 0.036 0.000 0.918 143 D CB 0.547 41.380 40.800 0.054 0.000 1.043 143 D HN 0.467 nan 8.370 nan 0.000 0.506 144 L N 2.332 123.577 121.223 0.037 0.000 2.034 144 L HA -0.376 3.790 4.340 -0.289 0.000 0.217 144 L C 2.318 179.288 176.870 0.165 0.000 1.077 144 L CA 1.174 56.067 54.840 0.090 0.000 0.769 144 L CB -0.643 41.453 42.059 0.061 0.000 0.890 144 L HN 0.574 nan 8.230 nan 0.000 0.435 145 C N -0.486 118.896 119.300 0.137 0.000 2.411 145 C HA -0.172 4.115 4.460 -0.289 0.000 0.279 145 C C 3.118 178.222 174.990 0.190 0.000 1.288 145 C CA 0.642 59.769 59.018 0.182 0.000 1.764 145 C CB -1.225 26.584 27.740 0.115 0.000 1.974 145 C HN 0.645 nan 8.230 nan 0.000 0.498 146 A N 0.075 122.974 122.820 0.133 0.000 1.930 146 A HA -0.146 4.001 4.320 -0.289 0.000 0.217 146 A C 2.190 179.846 177.584 0.121 0.000 1.175 146 A CA 2.364 54.469 52.037 0.112 0.000 0.627 146 A CB -0.884 18.172 19.000 0.094 0.000 0.815 146 A HN 0.567 nan 8.150 nan 0.000 0.443 147 T N -1.545 113.094 114.554 0.142 0.000 2.737 147 T HA -0.161 4.016 4.350 -0.289 0.000 0.265 147 T C 1.628 176.430 174.700 0.170 0.000 1.038 147 T CA 0.985 63.169 62.100 0.139 0.000 1.144 147 T CB -0.345 68.608 68.868 0.141 0.000 0.866 147 T HN 0.692 nan 8.240 nan 0.000 0.434 148 W N 2.139 123.474 121.300 0.059 0.000 2.350 148 W HA -0.135 4.350 4.660 -0.291 0.000 0.289 148 W C 1.775 178.338 176.519 0.073 0.000 1.215 148 W CA 1.191 58.571 57.345 0.059 0.000 1.236 148 W CB -0.048 29.447 29.460 0.057 0.000 1.130 148 W HN 0.451 nan 8.180 nan 0.000 0.541 149 E N 0.031 120.262 120.200 0.051 0.000 2.150 149 E HA -0.156 4.021 4.350 -0.289 0.000 0.193 149 E C 2.352 178.908 176.600 -0.074 0.000 0.985 149 E CA 1.181 57.569 56.400 -0.019 0.000 0.814 149 E CB -0.316 29.416 29.700 0.054 0.000 0.752 149 E HN 0.203 nan 8.360 nan 0.000 0.466 150 A N 0.784 123.580 122.820 -0.039 0.000 1.968 150 A HA -0.121 4.026 4.320 -0.289 0.000 0.217 150 A C 2.054 179.584 177.584 -0.090 0.000 1.169 150 A CA 0.907 52.928 52.037 -0.026 0.000 0.638 150 A CB -0.137 18.883 19.000 0.032 0.000 0.812 150 A HN 0.107 nan 8.150 nan 0.000 0.446 151 M N -0.194 119.269 119.600 -0.228 0.000 2.200 151 M HA -0.067 4.240 4.480 -0.289 0.000 0.265 151 M C 1.795 177.823 176.300 -0.453 0.000 1.066 151 M CA 1.195 56.270 55.300 -0.375 0.000 1.127 151 M CB -1.321 30.815 32.600 -0.773 0.000 1.379 151 M HN 0.532 nan 8.290 nan 0.000 0.420 152 E N 0.306 120.213 120.200 -0.488 0.000 2.072 152 E HA -0.152 4.025 4.350 -0.289 0.000 0.190 152 E C 2.019 178.581 176.600 -0.063 0.000 0.982 152 E CA 0.913 57.180 56.400 -0.221 0.000 0.803 152 E CB -0.086 29.574 29.700 -0.065 0.000 0.755 152 E HN 0.508 nan 8.360 nan 0.000 0.453 153 K N 0.413 120.776 120.400 -0.062 0.000 2.097 153 K HA -0.120 4.027 4.320 -0.289 0.000 0.206 153 K C 2.243 178.818 176.600 -0.041 0.000 1.049 153 K CA 1.157 57.431 56.287 -0.021 0.000 0.933 153 K CB -0.213 32.277 32.500 -0.016 0.000 0.717 153 K HN 0.164 nan 8.250 nan 0.000 0.442 154 C N 1.174 120.431 119.300 -0.072 0.000 2.422 154 C HA -0.080 4.206 4.460 -0.289 0.000 0.279 154 C C 2.593 177.523 174.990 -0.099 0.000 1.305 154 C CA 0.551 59.522 59.018 -0.079 0.000 1.757 154 C CB -0.514 27.182 27.740 -0.073 0.000 1.962 154 C HN 0.475 nan 8.230 nan 0.000 0.499 155 K N 1.002 121.318 120.400 -0.139 0.000 1.984 155 K HA -0.147 4.000 4.320 -0.289 0.000 0.209 155 K C 1.614 178.143 176.600 -0.119 0.000 1.046 155 K CA 1.794 57.961 56.287 -0.199 0.000 0.934 155 K CB -0.247 31.986 32.500 -0.445 0.000 0.717 155 K HN 0.362 nan 8.250 nan 0.000 0.438 156 D N 0.636 121.014 120.400 -0.036 0.000 2.123 156 D HA -0.175 4.292 4.640 -0.289 0.000 0.196 156 D C 1.664 177.960 176.300 -0.007 0.000 0.992 156 D CA 1.435 55.451 54.000 0.027 0.000 0.833 156 D CB -0.276 40.574 40.800 0.083 0.000 0.954 156 D HN 0.383 nan 8.370 nan 0.000 0.455 157 A N 0.011 122.819 122.820 -0.020 0.000 2.259 157 A HA 0.192 4.339 4.320 -0.289 0.000 0.212 157 A C 1.931 179.496 177.584 -0.031 0.000 1.178 157 A CA 1.577 53.600 52.037 -0.023 0.000 0.734 157 A CB -0.596 18.388 19.000 -0.026 0.000 0.774 157 A HN 0.334 nan 8.150 nan 0.000 0.481 158 G N -1.440 107.334 108.800 -0.043 0.000 2.184 158 G HA2 -0.314 3.472 3.960 -0.289 0.000 0.264 158 G HA3 -0.314 3.472 3.960 -0.289 0.000 0.264 158 G C 0.811 175.698 174.900 -0.021 0.000 0.975 158 G CA 0.577 45.647 45.100 -0.050 0.000 0.642 158 G HN 0.509 nan 8.290 nan 0.000 0.536 159 L N -0.299 120.908 121.223 -0.027 0.000 2.275 159 L HA 0.207 4.374 4.340 -0.289 0.000 0.215 159 L C 1.480 178.350 176.870 0.000 0.000 1.119 159 L CA 1.597 56.427 54.840 -0.017 0.000 0.790 159 L CB 0.087 42.095 42.059 -0.085 0.000 0.919 159 L HN 0.380 nan 8.230 nan 0.000 0.443 160 T N -1.604 112.938 114.554 -0.021 0.000 2.952 160 T HA 0.254 4.430 4.350 -0.289 0.000 0.305 160 T C 0.468 175.160 174.700 -0.014 0.000 1.064 160 T CA -0.687 61.415 62.100 0.003 0.000 1.008 160 T CB 1.857 70.699 68.868 -0.044 0.000 1.078 160 T HN -0.031 nan 8.240 nan 0.000 0.459 161 K N 1.536 121.951 120.400 0.024 0.000 2.076 161 K HA 0.202 4.349 4.320 -0.289 0.000 0.204 161 K C 0.348 176.906 176.600 -0.070 0.000 1.051 161 K CA 0.575 56.842 56.287 -0.033 0.000 0.949 161 K CB 0.189 32.687 32.500 -0.002 0.000 0.726 161 K HN 0.429 nan 8.250 nan 0.000 0.443 162 S N 0.187 115.863 115.700 -0.041 0.000 2.569 162 S HA 0.559 4.856 4.470 -0.289 0.000 0.280 162 S C -0.785 173.827 174.600 0.020 0.000 1.111 162 S CA -0.990 57.198 58.200 -0.020 0.000 0.887 162 S CB 2.021 65.261 63.200 0.067 0.000 1.095 162 S HN 0.272 nan 8.310 nan 0.000 0.476 163 I N -1.182 119.411 120.570 0.038 0.000 2.647 163 I HA 1.020 5.016 4.170 -0.289 0.000 0.295 163 I C -0.067 176.234 176.117 0.307 0.000 1.078 163 I CA -0.711 60.657 61.300 0.113 0.000 1.048 163 I CB 1.892 39.841 38.000 -0.085 0.000 1.239 163 I HN 0.758 nan 8.210 nan 0.000 0.421 164 G N 3.467 112.439 108.800 0.287 0.000 2.749 164 G HA2 0.710 4.497 3.960 -0.289 0.000 0.300 164 G HA3 0.710 4.497 3.960 -0.289 0.000 0.300 164 G C -1.204 173.705 174.900 0.016 0.000 1.352 164 G CA -0.340 44.864 45.100 0.173 0.000 0.789 164 G HN 1.106 nan 8.290 nan 0.000 0.509 165 V N -2.736 117.021 119.914 -0.261 0.000 3.001 165 V HA 0.918 4.864 4.120 -0.289 0.000 0.314 165 V C -0.423 175.498 176.094 -0.288 0.000 1.099 165 V CA -0.795 61.193 62.300 -0.520 0.000 0.989 165 V CB 1.624 32.544 31.823 -1.504 0.000 1.040 165 V HN 1.026 nan 8.190 nan 0.000 0.434 166 S N 2.002 117.620 115.700 -0.135 0.000 2.561 166 S HA 0.587 4.883 4.470 -0.289 0.000 0.303 166 S C -0.106 174.601 174.600 0.179 0.000 1.110 166 S CA -0.099 58.119 58.200 0.030 0.000 1.034 166 S CB 0.189 63.377 63.200 -0.021 0.000 1.010 166 S HN 1.237 nan 8.310 nan 0.000 0.482 167 N N 1.549 120.382 118.700 0.222 0.000 2.780 167 N HA -0.149 4.418 4.740 -0.289 0.000 0.247 167 N C -1.463 174.204 175.510 0.260 0.000 1.076 167 N CA 0.423 53.631 53.050 0.262 0.000 0.688 167 N CB -1.254 37.356 38.487 0.205 0.000 0.957 167 N HN 0.345 nan 8.380 nan 0.000 0.551 168 F N 1.173 121.110 119.950 -0.022 0.000 2.432 168 F HA 0.501 4.848 4.527 -0.299 0.000 0.329 168 F C 0.976 176.754 175.800 -0.036 0.000 1.076 168 F CA -1.074 56.885 58.000 -0.068 0.000 1.018 168 F CB 1.038 39.996 39.000 -0.069 0.000 1.201 168 F HN 0.135 nan 8.300 nan 0.000 0.489 169 N N 0.913 119.618 118.700 0.008 0.000 2.525 169 N HA 0.181 4.748 4.740 -0.289 0.000 0.288 169 N C 0.679 176.174 175.510 -0.026 0.000 1.242 169 N CA -0.667 52.383 53.050 0.001 0.000 0.905 169 N CB -0.095 38.334 38.487 -0.097 0.000 1.258 169 N HN 0.543 nan 8.380 nan 0.000 0.551 170 Y N 0.986 121.116 120.300 -0.285 0.000 1.875 170 Y HA -0.392 3.982 4.550 -0.292 0.000 0.228 170 Y C 2.068 177.726 175.900 -0.403 0.000 1.151 170 Y CA 2.638 60.415 58.100 -0.538 0.000 1.033 170 Y CB -0.605 37.293 38.460 -0.937 0.000 0.862 170 Y HN 0.605 nan 8.280 nan 0.000 0.518 171 R N -0.178 119.976 120.500 -0.576 0.000 2.134 171 R HA -0.301 3.866 4.340 -0.289 0.000 0.248 171 R C 2.269 178.364 176.300 -0.341 0.000 1.143 171 R CA 2.394 58.165 56.100 -0.549 0.000 0.957 171 R CB -0.625 29.469 30.300 -0.343 0.000 0.867 171 R HN 0.648 nan 8.270 nan 0.000 0.441 172 Q N 0.210 119.860 119.800 -0.250 0.000 2.170 172 Q HA -0.087 4.080 4.340 -0.289 0.000 0.203 172 Q C 2.212 178.237 176.000 0.041 0.000 0.976 172 Q CA 0.993 56.676 55.803 -0.199 0.000 0.858 172 Q CB -0.021 28.456 28.738 -0.436 0.000 0.907 172 Q HN 0.406 nan 8.270 nan 0.000 0.433 173 L N 0.326 121.594 121.223 0.076 0.000 2.095 173 L HA -0.130 4.037 4.340 -0.289 0.000 0.204 173 L C 2.362 179.257 176.870 0.041 0.000 1.080 173 L CA 0.717 55.647 54.840 0.149 0.000 0.759 173 L CB -0.221 42.025 42.059 0.312 0.000 0.914 173 L HN 0.212 nan 8.230 nan 0.000 0.439 174 E N -0.034 120.115 120.200 -0.086 0.000 2.070 174 E HA -0.313 3.864 4.350 -0.289 0.000 0.197 174 E C 2.061 178.601 176.600 -0.100 0.000 1.004 174 E CA 1.429 57.757 56.400 -0.121 0.000 0.805 174 E CB -0.292 29.166 29.700 -0.403 0.000 0.744 174 E HN 0.403 nan 8.360 nan 0.000 0.451 175 M N 0.381 119.905 119.600 -0.125 0.000 2.435 175 M HA -0.163 4.144 4.480 -0.289 0.000 0.262 175 M C 1.297 177.564 176.300 -0.055 0.000 1.065 175 M CA 1.030 56.277 55.300 -0.088 0.000 1.076 175 M CB 0.115 32.657 32.600 -0.098 0.000 1.403 175 M HN 0.015 nan 8.290 nan 0.000 0.454 176 I N -0.611 119.916 120.570 -0.072 0.000 2.729 176 I HA -0.114 3.883 4.170 -0.289 0.000 0.256 176 I C 2.174 178.207 176.117 -0.138 0.000 1.115 176 I CA 0.671 61.881 61.300 -0.150 0.000 1.446 176 I CB -1.333 36.455 38.000 -0.352 0.000 1.176 176 I HN 0.289 nan 8.210 nan 0.000 0.446 177 L N 1.067 122.228 121.223 -0.102 0.000 1.989 177 L HA -0.194 3.973 4.340 -0.289 0.000 0.211 177 L C 1.238 178.096 176.870 -0.020 0.000 1.071 177 L CA 1.724 56.532 54.840 -0.054 0.000 0.749 177 L CB -0.782 41.273 42.059 -0.007 0.000 0.890 177 L HN 0.327 nan 8.230 nan 0.000 0.431 178 N N 0.396 119.086 118.700 -0.017 0.000 2.482 178 N HA -0.039 4.528 4.740 -0.289 0.000 0.220 178 N C 0.117 175.624 175.510 -0.004 0.000 1.255 178 N CA -0.083 52.961 53.050 -0.009 0.000 0.850 178 N CB 0.010 38.486 38.487 -0.019 0.000 1.127 178 N HN 0.193 nan 8.380 nan 0.000 0.475 179 K N 2.148 122.551 120.400 0.005 0.000 2.276 179 K HA 0.225 4.372 4.320 -0.289 0.000 0.285 179 K C -2.603 174.019 176.600 0.035 0.000 1.062 179 K CA -1.831 54.473 56.287 0.027 0.000 0.918 179 K CB 0.720 33.255 32.500 0.058 0.000 1.055 179 K HN -0.149 nan 8.250 nan 0.000 0.477 180 P HA 0.026 nan 4.420 nan 0.000 0.264 180 P C 0.145 177.466 177.300 0.034 0.000 1.193 180 P CA 0.688 63.803 63.100 0.024 0.000 0.763 180 P CB 0.763 32.474 31.700 0.019 0.000 0.810 181 G N 1.971 110.786 108.800 0.025 0.000 2.143 181 G HA2 -0.256 3.531 3.960 -0.289 0.000 0.249 181 G HA3 -0.256 3.531 3.960 -0.289 0.000 0.249 181 G C -0.030 174.891 174.900 0.034 0.000 0.981 181 G CA -0.338 44.776 45.100 0.023 0.000 0.665 181 G HN 0.605 nan 8.290 nan 0.000 0.528 182 L N 0.555 121.809 121.223 0.052 0.000 2.578 182 L HA 0.471 4.638 4.340 -0.289 0.000 0.279 182 L C 1.384 178.275 176.870 0.034 0.000 1.227 182 L CA 1.770 56.664 54.840 0.091 0.000 0.900 182 L CB 0.731 42.843 42.059 0.088 0.000 1.144 182 L HN 0.308 nan 8.230 nan 0.000 0.496 183 K N 3.405 123.821 120.400 0.027 0.000 2.344 183 K HA 0.121 4.268 4.320 -0.289 0.000 0.200 183 K C -0.714 175.723 176.600 -0.271 0.000 1.132 183 K CA 0.111 56.276 56.287 -0.203 0.000 0.935 183 K CB 0.356 32.651 32.500 -0.341 0.000 1.089 183 K HN 0.564 nan 8.250 nan 0.000 0.496 184 Y N 1.773 122.184 120.300 0.186 0.000 2.327 184 Y HA 0.349 4.726 4.550 -0.288 0.000 0.325 184 Y C -0.813 175.314 175.900 0.379 0.000 0.999 184 Y CA -1.059 57.170 58.100 0.214 0.000 1.195 184 Y CB 1.652 40.200 38.460 0.148 0.000 1.132 184 Y HN -0.196 nan 8.280 nan 0.000 0.455 185 K N 5.047 125.657 120.400 0.350 0.000 2.319 185 K HA 0.184 4.331 4.320 -0.289 0.000 0.265 185 K C -2.419 174.311 176.600 0.217 0.000 1.000 185 K CA -1.520 54.875 56.287 0.181 0.000 0.943 185 K CB 0.258 32.794 32.500 0.061 0.000 0.950 185 K HN 0.310 nan 8.250 nan 0.000 0.485 186 P HA -0.055 nan 4.420 nan 0.000 0.271 186 P C 0.734 178.039 177.300 0.008 0.000 1.226 186 P CA -0.074 62.999 63.100 -0.045 0.000 0.765 186 P CB 0.855 32.249 31.700 -0.510 0.000 0.835 187 V N 1.556 121.520 119.914 0.085 0.000 3.078 187 V HA -0.054 3.892 4.120 -0.289 0.000 0.265 187 V C 0.971 177.067 176.094 0.004 0.000 1.122 187 V CA 1.024 63.350 62.300 0.043 0.000 1.141 187 V CB -1.643 30.223 31.823 0.071 0.000 0.735 187 V HN 0.815 nan 8.190 nan 0.000 0.498 188 C N -1.666 117.625 119.300 -0.015 0.000 3.259 188 C HA 0.700 4.987 4.460 -0.289 0.000 0.344 188 C C -1.122 173.829 174.990 -0.064 0.000 1.401 188 C CA -0.605 58.397 59.018 -0.028 0.000 1.219 188 C CB 1.009 28.754 27.740 0.009 0.000 1.521 188 C HN 0.375 nan 8.230 nan 0.000 0.455 189 N N 1.127 119.807 118.700 -0.034 0.000 2.577 189 N HA 0.303 4.870 4.740 -0.289 0.000 0.275 189 N C -1.173 174.349 175.510 0.019 0.000 1.091 189 N CA 0.078 53.112 53.050 -0.026 0.000 0.843 189 N CB 1.553 40.053 38.487 0.022 0.000 1.295 189 N HN 0.912 nan 8.380 nan 0.000 0.530 190 Q N 3.515 123.338 119.800 0.039 0.000 2.369 190 Q HA 0.405 4.572 4.340 -0.289 0.000 0.247 190 Q C -0.485 175.589 176.000 0.123 0.000 1.083 190 Q CA -0.420 55.441 55.803 0.097 0.000 0.905 190 Q CB 0.326 29.149 28.738 0.142 0.000 1.305 190 Q HN 0.467 nan 8.270 nan 0.000 0.465 191 V N 0.516 120.398 119.914 -0.055 0.000 3.164 191 V HA 0.568 4.514 4.120 -0.289 0.000 0.313 191 V C -0.543 175.018 176.094 -0.889 0.000 1.188 191 V CA -1.221 60.920 62.300 -0.265 0.000 1.058 191 V CB 1.662 33.436 31.823 -0.082 0.000 1.110 191 V HN 0.804 nan 8.190 nan 0.000 0.453 192 E N -0.026 119.598 120.200 -0.960 0.000 2.313 192 E HA 0.513 4.689 4.350 -0.289 0.000 0.276 192 E C -1.071 175.305 176.600 -0.373 0.000 1.031 192 E CA -0.352 55.555 56.400 -0.822 0.000 0.857 192 E CB 1.265 30.756 29.700 -0.348 0.000 1.040 192 E HN 1.000 nan 8.360 nan 0.000 0.408 193 C N 6.464 125.634 119.300 -0.216 0.000 3.006 193 C HA 0.580 4.867 4.460 -0.289 0.000 0.359 193 C C -1.700 173.267 174.990 -0.039 0.000 1.103 193 C CA -0.212 58.687 59.018 -0.199 0.000 1.286 193 C CB 0.757 28.417 27.740 -0.133 0.000 1.694 193 C HN 1.028 nan 8.230 nan 0.000 0.511 194 H N 2.127 121.211 119.070 0.023 0.000 2.950 194 H HA 0.309 4.664 4.556 -0.335 0.000 0.307 194 H C -2.875 172.454 175.328 0.001 0.000 1.403 194 H CA -1.062 55.005 56.048 0.033 0.000 1.145 194 H CB 0.437 30.222 29.762 0.039 0.000 1.844 194 H HN 0.137 nan 8.280 nan 0.000 0.515 195 P HA -0.190 nan 4.420 nan 0.000 0.218 195 P C 0.517 177.831 177.300 0.024 0.000 1.147 195 P CA 1.729 64.722 63.100 -0.178 0.000 0.827 195 P CB -0.076 31.378 31.700 -0.410 0.000 0.778 196 Y N -2.419 118.026 120.300 0.241 0.000 2.468 196 Y HA 0.401 4.775 4.550 -0.292 0.000 0.268 196 Y C 0.958 176.809 175.900 -0.082 0.000 1.177 196 Y CA -0.494 57.687 58.100 0.135 0.000 1.265 196 Y CB -0.010 38.572 38.460 0.204 0.000 1.103 196 Y HN -0.149 nan 8.280 nan 0.000 0.522 197 L N 1.067 122.179 121.223 -0.185 0.000 2.338 197 L HA 0.228 4.395 4.340 -0.289 0.000 0.264 197 L C 0.215 176.901 176.870 -0.306 0.000 1.502 197 L CA -0.204 54.413 54.840 -0.372 0.000 0.751 197 L CB -0.296 41.327 42.059 -0.727 0.000 0.926 197 L HN 0.062 nan 8.230 nan 0.000 0.528 198 N N -0.387 118.248 118.700 -0.108 0.000 2.609 198 N HA -0.103 4.464 4.740 -0.289 0.000 0.190 198 N C 0.559 176.034 175.510 -0.058 0.000 1.157 198 N CA 0.502 53.542 53.050 -0.016 0.000 0.918 198 N CB -0.109 38.440 38.487 0.104 0.000 0.978 198 N HN 0.502 nan 8.380 nan 0.000 0.448 199 Q N -1.542 118.196 119.800 -0.103 0.000 2.401 199 Q HA -0.331 3.836 4.340 -0.289 0.000 0.244 199 Q C 0.898 176.854 176.000 -0.073 0.000 0.941 199 Q CA 1.169 56.922 55.803 -0.084 0.000 1.179 199 Q CB -1.834 26.855 28.738 -0.081 0.000 1.665 199 Q HN 0.721 nan 8.270 nan 0.000 0.547 200 M N 0.336 119.889 119.600 -0.077 0.000 2.113 200 M HA -0.304 4.003 4.480 -0.289 0.000 0.255 200 M C 1.809 178.029 176.300 -0.133 0.000 1.073 200 M CA 2.339 57.586 55.300 -0.088 0.000 1.091 200 M CB -0.037 32.517 32.600 -0.077 0.000 1.309 200 M HN 0.233 nan 8.290 nan 0.000 0.407 201 K N -0.323 119.937 120.400 -0.234 0.000 2.097 201 K HA -0.192 3.955 4.320 -0.289 0.000 0.206 201 K C 1.853 178.262 176.600 -0.318 0.000 1.049 201 K CA 1.316 57.336 56.287 -0.445 0.000 0.933 201 K CB -0.363 31.597 32.500 -0.900 0.000 0.717 201 K HN 0.328 nan 8.250 nan 0.000 0.442 202 L N 1.061 122.231 121.223 -0.089 0.000 2.179 202 L HA -0.066 4.101 4.340 -0.289 0.000 0.208 202 L C 1.985 178.951 176.870 0.159 0.000 1.096 202 L CA 1.015 55.970 54.840 0.191 0.000 0.779 202 L CB -0.367 41.818 42.059 0.210 0.000 0.922 202 L HN 0.044 nan 8.230 nan 0.000 0.443 203 L N -0.303 120.942 121.223 0.037 0.000 1.970 203 L HA -0.233 3.934 4.340 -0.289 0.000 0.212 203 L C 2.123 178.998 176.870 0.008 0.000 1.071 203 L CA 2.071 56.915 54.840 0.006 0.000 0.751 203 L CB -1.036 40.998 42.059 -0.042 0.000 0.889 203 L HN 0.331 nan 8.230 nan 0.000 0.432 204 D N -1.027 119.371 120.400 -0.004 0.000 2.117 204 D HA -0.251 4.216 4.640 -0.289 0.000 0.197 204 D C 2.065 178.393 176.300 0.046 0.000 0.987 204 D CA 1.666 55.664 54.000 -0.004 0.000 0.829 204 D CB -0.306 40.478 40.800 -0.026 0.000 0.961 204 D HN 0.426 nan 8.370 nan 0.000 0.460 205 F N 1.788 121.737 119.950 -0.002 0.000 2.102 205 F HA -0.227 4.123 4.527 -0.295 0.000 0.298 205 F C 2.313 178.150 175.800 0.062 0.000 1.105 205 F CA 1.041 59.082 58.000 0.069 0.000 1.239 205 F CB -0.560 38.551 39.000 0.184 0.000 0.991 205 F HN -0.032 nan 8.300 nan 0.000 0.474 206 C N 1.167 120.395 119.300 -0.121 0.000 2.422 206 C HA -0.149 4.138 4.460 -0.289 0.000 0.279 206 C C 2.715 177.569 174.990 -0.226 0.000 1.305 206 C CA 1.211 60.089 59.018 -0.233 0.000 1.757 206 C CB -1.182 26.541 27.740 -0.029 0.000 1.962 206 C HN 0.472 nan 8.230 nan 0.000 0.499 207 K N 1.320 121.633 120.400 -0.145 0.000 2.001 207 K HA -0.120 4.026 4.320 -0.289 0.000 0.208 207 K C 2.175 178.689 176.600 -0.143 0.000 1.048 207 K CA 1.753 57.969 56.287 -0.118 0.000 0.932 207 K CB -0.453 32.001 32.500 -0.078 0.000 0.715 207 K HN 0.571 nan 8.250 nan 0.000 0.437 208 S N 0.948 116.556 115.700 -0.154 0.000 2.528 208 S HA -0.074 4.223 4.470 -0.289 0.000 0.244 208 S C 1.168 175.648 174.600 -0.200 0.000 0.982 208 S CA 1.050 59.167 58.200 -0.138 0.000 0.953 208 S CB 0.015 63.164 63.200 -0.086 0.000 0.754 208 S HN 0.088 nan 8.310 nan 0.000 0.529 209 K N 0.546 120.765 120.400 -0.301 0.000 2.506 209 K HA 0.212 4.359 4.320 -0.289 0.000 0.204 209 K C -0.307 176.179 176.600 -0.191 0.000 1.045 209 K CA 0.265 56.376 56.287 -0.294 0.000 1.074 209 K CB -0.033 32.152 32.500 -0.525 0.000 0.842 209 K HN 0.293 nan 8.250 nan 0.000 0.514 210 D N 0.894 121.206 120.400 -0.146 0.000 2.983 210 D HA -0.182 4.285 4.640 -0.289 0.000 0.225 210 D C -0.783 175.458 176.300 -0.098 0.000 1.174 210 D CA 0.714 54.653 54.000 -0.101 0.000 0.831 210 D CB -0.912 39.845 40.800 -0.073 0.000 1.104 210 D HN 0.330 nan 8.370 nan 0.000 0.421 211 I N 0.423 120.917 120.570 -0.127 0.000 2.339 211 I HA 0.261 4.258 4.170 -0.289 0.000 0.290 211 I C 0.722 176.793 176.117 -0.078 0.000 0.994 211 I CA -1.066 60.174 61.300 -0.101 0.000 1.191 211 I CB 1.472 39.398 38.000 -0.125 0.000 1.343 211 I HN -0.263 nan 8.210 nan 0.000 0.458 212 V N 6.877 126.758 119.914 -0.054 0.000 3.003 212 V HA 0.203 4.150 4.120 -0.289 0.000 0.305 212 V C 0.060 176.138 176.094 -0.027 0.000 1.078 212 V CA -0.510 61.765 62.300 -0.042 0.000 1.083 212 V CB 1.775 33.577 31.823 -0.035 0.000 1.039 212 V HN 0.515 nan 8.190 nan 0.000 0.481 213 L N 3.847 125.055 121.223 -0.024 0.000 2.298 213 L HA 0.579 4.746 4.340 -0.289 0.000 0.284 213 L C -0.839 176.026 176.870 -0.008 0.000 1.013 213 L CA -0.414 54.418 54.840 -0.013 0.000 0.824 213 L CB 1.488 43.536 42.059 -0.018 0.000 1.221 213 L HN 0.458 nan 8.230 nan 0.000 0.418 214 V N 5.014 124.935 119.914 0.012 0.000 2.350 214 V HA 0.561 4.508 4.120 -0.289 0.000 0.276 214 V C 0.571 176.676 176.094 0.018 0.000 1.028 214 V CA -0.456 61.866 62.300 0.036 0.000 0.860 214 V CB 1.085 32.959 31.823 0.086 0.000 0.990 214 V HN 0.855 nan 8.190 nan 0.000 0.453 215 A N 5.828 128.649 122.820 0.002 0.000 2.301 215 A HA 0.808 4.955 4.320 -0.289 0.000 0.298 215 A C -0.682 176.933 177.584 0.052 0.000 1.185 215 A CA -0.372 51.643 52.037 -0.037 0.000 0.830 215 A CB 0.395 19.376 19.000 -0.032 0.000 1.112 215 A HN 0.975 nan 8.150 nan 0.000 0.508 216 Y N -0.635 119.697 120.300 0.054 0.000 2.630 216 Y HA 0.673 5.280 4.550 0.095 0.000 0.337 216 Y C 0.838 176.793 175.900 0.092 0.000 1.051 216 Y CA -1.694 56.435 58.100 0.049 0.000 1.121 216 Y CB 0.607 39.097 38.460 0.050 0.000 1.299 216 Y HN 1.545 nan 8.280 nan 0.000 0.498 217 G N 0.393 109.443 108.800 0.417 0.000 2.258 217 G HA2 -0.272 3.515 3.960 -0.289 0.000 0.274 217 G HA3 -0.272 3.515 3.960 -0.289 0.000 0.274 217 G C 0.443 175.476 174.900 0.222 0.000 1.021 217 G CA 0.632 45.919 45.100 0.312 0.000 0.798 217 G HN 1.658 nan 8.290 nan 0.000 0.507 218 V N -2.883 117.127 119.914 0.159 0.000 3.488 218 V HA 0.361 4.308 4.120 -0.289 0.000 0.273 218 V C 1.905 178.036 176.094 0.061 0.000 1.209 218 V CA 1.806 64.190 62.300 0.139 0.000 1.179 218 V CB -0.394 31.485 31.823 0.092 0.000 0.842 218 V HN 0.473 nan 8.190 nan 0.000 0.515 219 L N 0.174 121.393 121.223 -0.006 0.000 3.017 219 L HA 0.665 4.832 4.340 -0.289 0.000 0.265 219 L C 0.970 177.741 176.870 -0.164 0.000 1.128 219 L CA 0.511 55.305 54.840 -0.077 0.000 0.984 219 L CB 0.838 42.865 42.059 -0.053 0.000 1.464 219 L HN 0.519 nan 8.230 nan 0.000 0.556 220 G N 0.672 109.346 108.800 -0.211 0.000 3.071 220 G HA2 -0.104 3.683 3.960 -0.289 0.000 0.620 220 G HA3 -0.104 3.683 3.960 -0.289 0.000 0.620 220 G C 0.102 174.795 174.900 -0.344 0.000 1.204 220 G CA 0.014 44.875 45.100 -0.398 0.000 1.200 220 G HN 0.012 nan 8.290 nan 0.000 0.530 221 T N -0.062 114.257 114.554 -0.391 0.000 3.022 221 T HA 0.117 4.294 4.350 -0.289 0.000 0.250 221 T C 1.465 176.000 174.700 -0.274 0.000 1.060 221 T CA 1.499 63.467 62.100 -0.220 0.000 1.013 221 T CB -0.191 68.640 68.868 -0.063 0.000 0.982 221 T HN 0.962 nan 8.240 nan 0.000 0.508 222 Q N 0.341 119.803 119.800 -0.563 0.000 2.397 222 Q HA -0.193 3.974 4.340 -0.289 0.000 0.253 222 Q C 0.473 176.399 176.000 -0.123 0.000 1.026 222 Q CA 0.749 56.299 55.803 -0.421 0.000 1.066 222 Q CB -1.229 27.325 28.738 -0.307 0.000 1.553 222 Q HN 0.530 nan 8.270 nan 0.000 0.538 223 R N -0.348 120.134 120.500 -0.030 0.000 2.896 223 R HA 0.247 4.413 4.340 -0.289 0.000 0.283 223 R C -0.300 176.112 176.300 0.187 0.000 1.201 223 R CA -0.087 56.058 56.100 0.076 0.000 1.178 223 R CB -0.172 30.200 30.300 0.119 0.000 1.152 223 R HN 0.149 nan 8.270 nan 0.000 0.590 224 Y N -1.212 119.144 120.300 0.093 0.000 2.610 224 Y HA -0.053 4.322 4.550 -0.293 0.000 0.053 224 Y C -0.110 175.845 175.900 0.090 0.000 1.787 224 Y CA 1.901 60.066 58.100 0.109 0.000 1.339 224 Y CB -0.873 37.680 38.460 0.154 0.000 1.986 224 Y HN 1.001 nan 8.280 nan 0.000 0.271 225 G N 2.501 110.818 108.800 -0.805 0.000 2.381 225 G HA2 0.506 4.293 3.960 -0.289 0.000 0.672 225 G HA3 0.506 4.293 3.960 -0.289 0.000 0.672 225 G C -0.021 174.734 174.900 -0.242 0.000 1.324 225 G CA -0.303 44.480 45.100 -0.530 0.000 0.975 225 G HN 1.648 nan 8.290 nan 0.000 0.593 226 G N -1.685 107.039 108.800 -0.128 0.000 2.583 226 G HA2 0.470 4.257 3.960 -0.289 0.000 0.280 226 G HA3 0.470 4.257 3.960 -0.289 0.000 0.280 226 G C 0.856 175.784 174.900 0.046 0.000 1.376 226 G CA 0.419 45.511 45.100 -0.014 0.000 1.043 226 G HN 1.213 nan 8.290 nan 0.000 0.538 227 W N -0.207 121.062 121.300 -0.052 0.000 2.305 227 W HA -0.259 4.230 4.660 -0.284 0.000 0.308 227 W C 2.524 179.024 176.519 -0.032 0.000 1.226 227 W CA 2.846 60.168 57.345 -0.038 0.000 1.253 227 W CB -0.314 29.128 29.460 -0.030 0.000 1.146 227 W HN 0.168 nan 8.180 nan 0.000 0.507 228 V N 0.356 120.422 119.914 0.255 0.000 2.231 228 V HA -0.386 3.561 4.120 -0.289 0.000 0.248 228 V C 2.080 178.133 176.094 -0.068 0.000 1.054 228 V CA 2.454 64.834 62.300 0.133 0.000 1.015 228 V CB -1.440 30.468 31.823 0.143 0.000 0.638 228 V HN 0.155 nan 8.190 nan 0.000 0.444 229 D N -0.360 120.008 120.400 -0.053 0.000 2.144 229 D HA -0.202 4.265 4.640 -0.289 0.000 0.199 229 D C 2.272 178.499 176.300 -0.122 0.000 0.984 229 D CA 1.411 55.374 54.000 -0.062 0.000 0.834 229 D CB -0.239 40.537 40.800 -0.039 0.000 0.955 229 D HN 0.420 nan 8.370 nan 0.000 0.465 230 Q N 0.821 120.501 119.800 -0.200 0.000 2.197 230 Q HA -0.149 4.017 4.340 -0.289 0.000 0.207 230 Q C 1.539 177.351 176.000 -0.314 0.000 0.984 230 Q CA 1.260 56.904 55.803 -0.264 0.000 0.869 230 Q CB -0.342 28.188 28.738 -0.348 0.000 0.906 230 Q HN 0.317 nan 8.270 nan 0.000 0.426 231 N N -0.419 118.037 118.700 -0.407 0.000 2.270 231 N HA -0.053 4.514 4.740 -0.289 0.000 0.181 231 N C 0.198 175.603 175.510 -0.176 0.000 1.016 231 N CA 0.705 53.544 53.050 -0.351 0.000 0.870 231 N CB -0.243 37.981 38.487 -0.439 0.000 0.979 231 N HN 0.216 nan 8.380 nan 0.000 0.431 232 S N 1.901 117.529 115.700 -0.121 0.000 2.525 232 S HA -0.070 4.227 4.470 -0.289 0.000 0.282 232 S C -2.293 172.289 174.600 -0.030 0.000 1.324 232 S CA -1.040 57.129 58.200 -0.051 0.000 1.025 232 S CB -0.007 63.186 63.200 -0.011 0.000 0.820 232 S HN 0.131 nan 8.310 nan 0.000 0.514 233 P HA 0.006 nan 4.420 nan 0.000 0.255 233 P C 0.149 177.501 177.300 0.087 0.000 1.151 233 P CA 0.123 63.237 63.100 0.023 0.000 0.767 233 P CB -0.406 31.293 31.700 -0.001 0.000 0.736 234 V N 2.557 122.511 119.914 0.067 0.000 2.612 234 V HA 0.191 4.138 4.120 -0.289 0.000 0.301 234 V C 1.475 177.641 176.094 0.120 0.000 1.046 234 V CA -0.686 61.651 62.300 0.061 0.000 0.946 234 V CB 1.397 33.193 31.823 -0.045 0.000 1.003 234 V HN 0.317 nan 8.190 nan 0.000 0.459 235 L N 4.001 125.280 121.223 0.093 0.000 1.955 235 L HA -0.078 4.089 4.340 -0.289 0.000 0.213 235 L C 2.072 178.879 176.870 -0.105 0.000 1.072 235 L CA 2.198 56.993 54.840 -0.075 0.000 0.755 235 L CB -0.652 41.276 42.059 -0.218 0.000 0.888 235 L HN 0.823 nan 8.230 nan 0.000 0.432 236 L N -0.478 120.688 121.223 -0.094 0.000 2.450 236 L HA -0.215 3.952 4.340 -0.289 0.000 0.225 236 L C 1.505 178.345 176.870 -0.050 0.000 1.145 236 L CA 0.853 55.647 54.840 -0.077 0.000 0.801 236 L CB -0.779 41.238 42.059 -0.070 0.000 0.924 236 L HN 0.366 nan 8.230 nan 0.000 0.447 237 D N -0.803 119.579 120.400 -0.029 0.000 2.346 237 D HA -0.033 4.434 4.640 -0.289 0.000 0.206 237 D C 0.824 177.128 176.300 0.007 0.000 1.001 237 D CA 0.177 54.171 54.000 -0.009 0.000 0.871 237 D CB 0.034 40.833 40.800 -0.001 0.000 0.943 237 D HN 0.162 nan 8.370 nan 0.000 0.518 238 E N 2.472 122.680 120.200 0.013 0.000 2.765 238 E HA -0.093 4.084 4.350 -0.289 0.000 0.256 238 E C -1.510 175.095 176.600 0.008 0.000 0.935 238 E CA -0.597 55.825 56.400 0.037 0.000 0.954 238 E CB 0.978 30.665 29.700 -0.022 0.000 0.908 238 E HN 0.040 nan 8.360 nan 0.000 0.500 239 P HA -0.179 nan 4.420 nan 0.000 0.215 239 P C 1.274 178.576 177.300 0.004 0.000 1.157 239 P CA 0.947 64.054 63.100 0.011 0.000 0.863 239 P CB 0.040 31.751 31.700 0.018 0.000 0.787 240 V N 0.243 120.161 119.914 0.006 0.000 2.439 240 V HA -0.239 3.708 4.120 -0.289 0.000 0.253 240 V C 2.766 178.847 176.094 -0.022 0.000 1.074 240 V CA 1.659 63.957 62.300 -0.004 0.000 1.076 240 V CB -1.186 30.632 31.823 -0.007 0.000 0.664 240 V HN 0.057 nan 8.190 nan 0.000 0.461 241 L N -0.408 120.789 121.223 -0.044 0.000 2.130 241 L HA 0.115 4.282 4.340 -0.289 0.000 0.200 241 L C 2.728 179.578 176.870 -0.032 0.000 1.075 241 L CA 1.396 56.201 54.840 -0.060 0.000 0.768 241 L CB -1.255 40.745 42.059 -0.100 0.000 0.933 241 L HN 0.420 nan 8.230 nan 0.000 0.451 242 G N 0.458 109.242 108.800 -0.027 0.000 2.469 242 G HA2 -0.338 3.449 3.960 -0.289 0.000 0.219 242 G HA3 -0.338 3.449 3.960 -0.289 0.000 0.219 242 G C 1.802 176.699 174.900 -0.004 0.000 1.150 242 G CA 1.351 46.440 45.100 -0.017 0.000 0.763 242 G HN 0.501 nan 8.290 nan 0.000 0.561 243 S N 0.380 116.083 115.700 0.004 0.000 2.335 243 S HA -0.110 4.186 4.470 -0.289 0.000 0.216 243 S C 2.376 176.999 174.600 0.039 0.000 1.032 243 S CA 1.662 59.872 58.200 0.016 0.000 1.000 243 S CB -0.589 62.621 63.200 0.017 0.000 0.928 243 S HN 0.293 nan 8.310 nan 0.000 0.434 244 M N 1.898 121.530 119.600 0.054 0.000 2.192 244 M HA -0.164 4.142 4.480 -0.289 0.000 0.259 244 M C 2.259 178.650 176.300 0.152 0.000 1.071 244 M CA 1.785 57.158 55.300 0.122 0.000 1.082 244 M CB -0.604 32.048 32.600 0.087 0.000 1.373 244 M HN 0.566 nan 8.290 nan 0.000 0.408 245 A N 0.299 123.149 122.820 0.049 0.000 1.877 245 A HA -0.200 3.946 4.320 -0.289 0.000 0.216 245 A C 2.019 179.622 177.584 0.030 0.000 1.186 245 A CA 1.955 53.995 52.037 0.005 0.000 0.620 245 A CB -0.576 18.404 19.000 -0.034 0.000 0.822 245 A HN 0.575 nan 8.150 nan 0.000 0.443 246 K N -0.307 120.108 120.400 0.024 0.000 2.147 246 K HA -0.154 3.993 4.320 -0.289 0.000 0.205 246 K C 2.068 178.676 176.600 0.013 0.000 1.049 246 K CA 1.465 57.757 56.287 0.008 0.000 0.936 246 K CB -0.133 32.368 32.500 0.000 0.000 0.722 246 K HN 0.541 nan 8.250 nan 0.000 0.446 247 K N 0.129 120.560 120.400 0.052 0.000 2.283 247 K HA -0.147 4.000 4.320 -0.289 0.000 0.202 247 K C 0.541 177.046 176.600 -0.159 0.000 1.048 247 K CA 1.279 57.549 56.287 -0.029 0.000 0.948 247 K CB 0.172 32.677 32.500 0.008 0.000 0.742 247 K HN 0.162 nan 8.250 nan 0.000 0.458 248 Y N -0.423 119.823 120.300 -0.090 0.000 2.588 248 Y HA 0.189 4.569 4.550 -0.284 0.000 0.247 248 Y C -0.253 175.539 175.900 -0.181 0.000 1.157 248 Y CA -0.543 57.476 58.100 -0.135 0.000 1.215 248 Y CB 0.200 38.530 38.460 -0.217 0.000 1.245 248 Y HN 0.122 nan 8.280 nan 0.000 0.534 249 N N 1.885 120.580 118.700 -0.008 0.000 2.671 249 N HA -0.210 4.357 4.740 -0.289 0.000 0.261 249 N C -1.141 174.305 175.510 -0.106 0.000 1.053 249 N CA 0.348 53.368 53.050 -0.049 0.000 0.732 249 N CB -0.276 38.185 38.487 -0.043 0.000 0.887 249 N HN 0.136 nan 8.380 nan 0.000 0.546 250 R N -0.517 119.900 120.500 -0.139 0.000 2.799 250 R HA 0.510 4.676 4.340 -0.289 0.000 0.270 250 R C -0.086 176.133 176.300 -0.135 0.000 1.010 250 R CA -0.158 55.810 56.100 -0.220 0.000 0.916 250 R CB 0.547 30.536 30.300 -0.517 0.000 1.228 250 R HN 0.389 nan 8.270 nan 0.000 0.469 251 T N -1.615 112.875 114.554 -0.107 0.000 2.899 251 T HA 0.221 4.398 4.350 -0.289 0.000 0.295 251 T C -1.834 172.830 174.700 -0.060 0.000 1.033 251 T CA -1.275 60.787 62.100 -0.062 0.000 1.084 251 T CB 1.207 70.053 68.868 -0.037 0.000 0.979 251 T HN 0.130 nan 8.240 nan 0.000 0.532 252 P HA -0.056 nan 4.420 nan 0.000 0.215 252 P C 1.807 179.081 177.300 -0.043 0.000 1.157 252 P CA 1.673 64.742 63.100 -0.050 0.000 0.868 252 P CB -0.326 31.342 31.700 -0.052 0.000 0.788 253 A N -0.581 122.217 122.820 -0.036 0.000 1.927 253 A HA -0.225 3.922 4.320 -0.289 0.000 0.220 253 A C 2.239 179.825 177.584 0.004 0.000 1.185 253 A CA 1.689 53.712 52.037 -0.024 0.000 0.639 253 A CB -1.768 17.223 19.000 -0.016 0.000 0.820 253 A HN 0.126 nan 8.150 nan 0.000 0.451 254 L N -0.415 120.819 121.223 0.018 0.000 2.046 254 L HA -0.171 3.996 4.340 -0.289 0.000 0.208 254 L C 2.376 179.344 176.870 0.162 0.000 1.077 254 L CA 0.794 55.686 54.840 0.087 0.000 0.747 254 L CB -0.449 41.655 42.059 0.074 0.000 0.896 254 L HN 0.353 nan 8.230 nan 0.000 0.432 255 I N 0.136 120.753 120.570 0.078 0.000 2.361 255 I HA -0.258 3.739 4.170 -0.289 0.000 0.251 255 I C 2.781 178.932 176.117 0.057 0.000 1.133 255 I CA 1.516 62.864 61.300 0.080 0.000 1.413 255 I CB -1.367 36.618 38.000 -0.026 0.000 1.073 255 I HN 0.197 nan 8.210 nan 0.000 0.424 256 A N 1.056 123.886 122.820 0.017 0.000 1.898 256 A HA -0.104 4.043 4.320 -0.289 0.000 0.216 256 A C 2.375 179.997 177.584 0.063 0.000 1.181 256 A CA 1.048 53.095 52.037 0.016 0.000 0.620 256 A CB -0.639 18.344 19.000 -0.028 0.000 0.819 256 A HN 0.389 nan 8.150 nan 0.000 0.442 257 L N -1.423 119.815 121.223 0.025 0.000 2.072 257 L HA -0.104 4.063 4.340 -0.289 0.000 0.205 257 L C 2.717 179.536 176.870 -0.086 0.000 1.079 257 L CA 1.472 56.297 54.840 -0.025 0.000 0.752 257 L CB -0.489 41.539 42.059 -0.051 0.000 0.906 257 L HN 0.303 nan 8.230 nan 0.000 0.436 258 R N -0.035 120.408 120.500 -0.095 0.000 2.096 258 R HA -0.228 3.939 4.340 -0.289 0.000 0.235 258 R C 2.293 178.512 176.300 -0.135 0.000 1.127 258 R CA 1.537 57.487 56.100 -0.250 0.000 0.968 258 R CB -0.886 29.162 30.300 -0.420 0.000 0.861 258 R HN 0.335 nan 8.270 nan 0.000 0.440 259 Y N 0.782 120.999 120.300 -0.139 0.000 2.128 259 Y HA -0.240 4.129 4.550 -0.302 0.000 0.284 259 Y C 1.850 177.690 175.900 -0.099 0.000 1.154 259 Y CA 1.939 59.975 58.100 -0.107 0.000 1.149 259 Y CB -0.055 38.360 38.460 -0.075 0.000 0.976 259 Y HN 0.123 nan 8.280 nan 0.000 0.505 260 Q N 0.155 119.912 119.800 -0.073 0.000 2.167 260 Q HA -0.122 4.045 4.340 -0.289 0.000 0.202 260 Q C 2.467 178.350 176.000 -0.196 0.000 0.970 260 Q CA 1.409 57.114 55.803 -0.164 0.000 0.855 260 Q CB -0.385 28.340 28.738 -0.023 0.000 0.911 260 Q HN 0.561 nan 8.270 nan 0.000 0.438 261 L N 0.461 121.576 121.223 -0.180 0.000 2.027 261 L HA -0.194 3.973 4.340 -0.289 0.000 0.206 261 L C 2.198 178.961 176.870 -0.178 0.000 1.074 261 L CA 1.223 55.959 54.840 -0.174 0.000 0.745 261 L CB -0.379 41.550 42.059 -0.218 0.000 0.898 261 L HN 0.252 nan 8.230 nan 0.000 0.433 262 Q N -0.245 119.427 119.800 -0.213 0.000 2.541 262 Q HA -0.105 4.062 4.340 -0.289 0.000 0.215 262 Q C 1.506 177.390 176.000 -0.194 0.000 0.977 262 Q CA 0.536 56.227 55.803 -0.187 0.000 0.934 262 Q CB 0.102 28.732 28.738 -0.181 0.000 0.988 262 Q HN 0.431 nan 8.270 nan 0.000 0.521 263 R N -0.821 119.536 120.500 -0.238 0.000 2.393 263 R HA 0.137 4.304 4.340 -0.289 0.000 0.244 263 R C 0.701 176.911 176.300 -0.150 0.000 0.920 263 R CA 0.426 56.391 56.100 -0.226 0.000 1.076 263 R CB 0.697 30.801 30.300 -0.326 0.000 1.119 263 R HN 0.230 nan 8.270 nan 0.000 0.524 264 G N 1.767 110.494 108.800 -0.122 0.000 2.182 264 G HA2 -0.256 3.530 3.960 -0.289 0.000 0.248 264 G HA3 -0.256 3.530 3.960 -0.289 0.000 0.248 264 G C 0.001 174.856 174.900 -0.075 0.000 1.042 264 G CA -0.176 44.874 45.100 -0.083 0.000 0.775 264 G HN 0.243 nan 8.290 nan 0.000 0.501 265 I N 0.202 120.720 120.570 -0.087 0.000 2.412 265 I HA 0.398 4.395 4.170 -0.289 0.000 0.296 265 I C 0.655 176.748 176.117 -0.040 0.000 0.987 265 I CA -1.221 60.040 61.300 -0.066 0.000 1.180 265 I CB 1.960 39.909 38.000 -0.085 0.000 1.340 265 I HN -0.132 nan 8.210 nan 0.000 0.455 266 V N 6.755 126.662 119.914 -0.012 0.000 2.488 266 V HA 0.185 4.132 4.120 -0.289 0.000 0.277 266 V C 0.128 176.232 176.094 0.017 0.000 1.046 266 V CA -0.401 61.911 62.300 0.019 0.000 0.986 266 V CB 1.498 33.349 31.823 0.046 0.000 0.989 266 V HN 0.527 nan 8.190 nan 0.000 0.475 267 V N 5.495 125.414 119.914 0.009 0.000 2.581 267 V HA 0.715 4.662 4.120 -0.289 0.000 0.303 267 V C -0.603 175.483 176.094 -0.013 0.000 1.041 267 V CA -0.696 61.605 62.300 0.002 0.000 0.907 267 V CB 1.700 33.514 31.823 -0.014 0.000 0.994 267 V HN 0.639 nan 8.190 nan 0.000 0.442 268 L N 3.794 125.015 121.223 -0.003 0.000 2.334 268 L HA 0.743 4.910 4.340 -0.289 0.000 0.272 268 L C -0.222 176.633 176.870 -0.024 0.000 1.020 268 L CA -0.450 54.358 54.840 -0.052 0.000 0.812 268 L CB 1.947 43.985 42.059 -0.035 0.000 1.264 268 L HN 0.981 nan 8.230 nan 0.000 0.439 269 N N -0.510 118.144 118.700 -0.076 0.000 2.859 269 N HA 0.639 5.206 4.740 -0.289 0.000 0.250 269 N C -1.349 174.009 175.510 -0.254 0.000 1.341 269 N CA -0.286 52.721 53.050 -0.071 0.000 0.881 269 N CB 2.153 40.672 38.487 0.053 0.000 1.516 269 N HN 0.760 nan 8.380 nan 0.000 0.503 270 T N -1.560 112.849 114.554 -0.243 0.000 2.731 270 T HA 0.829 5.006 4.350 -0.289 0.000 0.300 270 T C -1.110 173.547 174.700 -0.072 0.000 1.283 270 T CA -0.568 61.278 62.100 -0.423 0.000 1.005 270 T CB 1.057 69.504 68.868 -0.702 0.000 1.420 270 T HN 0.794 nan 8.240 nan 0.000 0.503 271 S N -1.099 114.620 115.700 0.032 0.000 2.633 271 S HA 0.431 4.728 4.470 -0.289 0.000 0.271 271 S C -1.056 173.607 174.600 0.104 0.000 1.112 271 S CA -0.820 57.419 58.200 0.066 0.000 0.828 271 S CB 0.622 63.879 63.200 0.095 0.000 1.086 271 S HN 0.827 nan 8.310 nan 0.000 0.461 272 L N 1.325 122.580 121.223 0.053 0.000 2.693 272 L HA 0.422 4.589 4.340 -0.289 0.000 0.235 272 L C -0.012 176.883 176.870 0.041 0.000 1.127 272 L CA -0.081 54.788 54.840 0.049 0.000 0.914 272 L CB 0.116 42.186 42.059 0.017 0.000 1.193 272 L HN 0.307 nan 8.230 nan 0.000 0.502 273 K N 1.405 121.831 120.400 0.043 0.000 2.334 273 K HA 0.121 4.268 4.320 -0.289 0.000 0.265 273 K C 0.701 177.325 176.600 0.039 0.000 1.039 273 K CA -0.069 56.238 56.287 0.034 0.000 0.920 273 K CB 1.822 34.338 32.500 0.027 0.000 1.160 273 K HN 0.043 nan 8.250 nan 0.000 0.451 274 E N 2.800 123.018 120.200 0.029 0.000 2.171 274 E HA -0.245 3.932 4.350 -0.289 0.000 0.197 274 E C 0.496 177.117 176.600 0.034 0.000 0.997 274 E CA 1.569 57.984 56.400 0.025 0.000 0.810 274 E CB 0.390 30.101 29.700 0.018 0.000 0.738 274 E HN 0.520 nan 8.360 nan 0.000 0.467 275 E N -0.265 119.954 120.200 0.032 0.000 2.153 275 E HA -0.179 3.998 4.350 -0.289 0.000 0.194 275 E C 2.232 178.858 176.600 0.043 0.000 0.988 275 E CA 0.812 57.231 56.400 0.033 0.000 0.811 275 E CB 0.012 29.727 29.700 0.025 0.000 0.746 275 E HN 0.254 nan 8.360 nan 0.000 0.466 276 R N 0.178 120.707 120.500 0.049 0.000 2.100 276 R HA 0.065 4.232 4.340 -0.289 0.000 0.220 276 R C 2.417 178.777 176.300 0.100 0.000 1.091 276 R CA 0.500 56.638 56.100 0.063 0.000 0.986 276 R CB -0.082 30.250 30.300 0.054 0.000 0.888 276 R HN 0.151 nan 8.270 nan 0.000 0.444 277 I N 1.278 121.909 120.570 0.102 0.000 2.264 277 I HA -0.304 3.692 4.170 -0.289 0.000 0.248 277 I C 2.085 178.330 176.117 0.213 0.000 1.111 277 I CA 1.508 62.893 61.300 0.142 0.000 1.382 277 I CB -0.215 37.788 38.000 0.004 0.000 1.060 277 I HN 0.143 nan 8.210 nan 0.000 0.418 278 K N 0.731 121.209 120.400 0.130 0.000 1.973 278 K HA -0.228 3.919 4.320 -0.289 0.000 0.210 278 K C 2.015 178.675 176.600 0.101 0.000 1.045 278 K CA 1.538 57.892 56.287 0.112 0.000 0.937 278 K CB -0.400 32.142 32.500 0.071 0.000 0.721 278 K HN 0.246 nan 8.250 nan 0.000 0.438 279 E N 1.409 121.657 120.200 0.081 0.000 2.312 279 E HA -0.301 3.875 4.350 -0.289 0.000 0.209 279 E C 1.547 178.191 176.600 0.072 0.000 1.047 279 E CA 1.333 57.773 56.400 0.066 0.000 0.840 279 E CB -0.134 29.597 29.700 0.051 0.000 0.738 279 E HN 0.310 nan 8.360 nan 0.000 0.478 280 N N -0.546 118.217 118.700 0.105 0.000 2.166 280 N HA -0.147 4.420 4.740 -0.289 0.000 0.186 280 N C 1.738 177.249 175.510 0.002 0.000 1.019 280 N CA 1.270 54.377 53.050 0.094 0.000 0.856 280 N CB -0.103 38.528 38.487 0.241 0.000 0.993 280 N HN 0.286 nan 8.380 nan 0.000 0.426 281 M N 1.186 120.785 119.600 -0.001 0.000 2.346 281 M HA -0.153 4.154 4.480 -0.289 0.000 0.263 281 M C 1.637 177.990 176.300 0.088 0.000 1.064 281 M CA 1.248 56.564 55.300 0.026 0.000 1.083 281 M CB -0.944 31.682 32.600 0.042 0.000 1.399 281 M HN 0.179 nan 8.290 nan 0.000 0.435 282 Q N -0.667 119.176 119.800 0.072 0.000 2.443 282 Q HA -0.121 4.045 4.340 -0.289 0.000 0.213 282 Q C 2.021 178.103 176.000 0.136 0.000 0.982 282 Q CA 0.758 56.635 55.803 0.124 0.000 0.894 282 Q CB -0.327 28.478 28.738 0.113 0.000 0.947 282 Q HN 0.375 nan 8.270 nan 0.000 0.480 283 V N -0.160 119.701 119.914 -0.087 0.000 2.867 283 V HA -0.212 3.735 4.120 -0.289 0.000 0.260 283 V C 0.994 176.782 176.094 -0.511 0.000 1.099 283 V CA 1.495 63.612 62.300 -0.306 0.000 1.122 283 V CB -0.301 31.185 31.823 -0.561 0.000 0.708 283 V HN 0.308 nan 8.190 nan 0.000 0.490 284 F N 0.003 119.912 119.950 -0.068 0.000 2.765 284 F HA 0.250 4.605 4.527 -0.285 0.000 0.302 284 F C 2.102 177.887 175.800 -0.025 0.000 1.111 284 F CA 0.299 58.234 58.000 -0.108 0.000 1.359 284 F CB -0.124 38.859 39.000 -0.027 0.000 1.097 284 F HN 0.237 nan 8.300 nan 0.000 0.577 285 E N -0.138 120.198 120.200 0.226 0.000 2.489 285 E HA 0.045 4.222 4.350 -0.289 0.000 0.193 285 E C -0.260 176.539 176.600 0.332 0.000 1.057 285 E CA 0.215 56.771 56.400 0.260 0.000 0.866 285 E CB 0.197 30.050 29.700 0.255 0.000 0.916 285 E HN 0.377 nan 8.360 nan 0.000 0.500 286 F N -1.521 118.450 119.950 0.035 0.000 2.715 286 F HA 0.552 4.905 4.527 -0.291 0.000 0.318 286 F C -1.442 174.363 175.800 0.008 0.000 1.141 286 F CA -1.342 56.684 58.000 0.044 0.000 0.950 286 F CB 1.080 40.116 39.000 0.060 0.000 1.374 286 F HN -0.401 nan 8.300 nan 0.000 0.477 287 Q N 1.168 121.011 119.800 0.071 0.000 2.389 287 Q HA 0.669 4.835 4.340 -0.289 0.000 0.277 287 Q C -1.653 174.399 176.000 0.087 0.000 1.082 287 Q CA -0.980 54.780 55.803 -0.073 0.000 0.810 287 Q CB 3.395 32.135 28.738 0.004 0.000 1.374 287 Q HN 0.672 nan 8.270 nan 0.000 0.422 288 L N 1.519 122.720 121.223 -0.037 0.000 2.307 288 L HA 0.433 4.600 4.340 -0.289 0.000 0.282 288 L C 0.398 177.338 176.870 0.117 0.000 1.051 288 L CA -0.686 54.167 54.840 0.022 0.000 0.804 288 L CB 1.341 43.371 42.059 -0.050 0.000 1.197 288 L HN 0.684 nan 8.230 nan 0.000 0.431 289 S N 0.524 116.360 115.700 0.227 0.000 2.579 289 S HA 0.038 4.335 4.470 -0.289 0.000 0.275 289 S C 1.299 175.958 174.600 0.099 0.000 1.345 289 S CA -0.199 58.094 58.200 0.155 0.000 1.031 289 S CB 1.300 64.600 63.200 0.166 0.000 0.892 289 S HN 0.772 nan 8.310 nan 0.000 0.529 290 S N 1.403 117.143 115.700 0.066 0.000 2.372 290 S HA -0.246 4.051 4.470 -0.289 0.000 0.227 290 S C 1.523 176.156 174.600 0.055 0.000 1.044 290 S CA 1.468 59.695 58.200 0.045 0.000 1.050 290 S CB -0.956 62.262 63.200 0.031 0.000 0.901 290 S HN 0.833 nan 8.310 nan 0.000 0.447 291 E N 1.271 121.508 120.200 0.062 0.000 2.031 291 E HA -0.169 4.008 4.350 -0.289 0.000 0.193 291 E C 1.848 178.495 176.600 0.079 0.000 0.994 291 E CA 1.427 57.863 56.400 0.061 0.000 0.800 291 E CB -0.361 29.373 29.700 0.056 0.000 0.752 291 E HN 0.576 nan 8.360 nan 0.000 0.447 292 D N 0.192 120.657 120.400 0.109 0.000 2.182 292 D HA -0.152 4.315 4.640 -0.289 0.000 0.201 292 D C 1.901 178.269 176.300 0.114 0.000 0.986 292 D CA 0.831 54.904 54.000 0.123 0.000 0.847 292 D CB -0.028 40.887 40.800 0.191 0.000 0.942 292 D HN 0.139 nan 8.370 nan 0.000 0.467 293 M N 0.799 120.468 119.600 0.115 0.000 2.132 293 M HA -0.137 4.170 4.480 -0.289 0.000 0.263 293 M C 1.948 178.350 176.300 0.170 0.000 1.065 293 M CA 1.253 56.645 55.300 0.153 0.000 1.122 293 M CB -0.584 32.060 32.600 0.073 0.000 1.365 293 M HN 0.095 nan 8.290 nan 0.000 0.411 294 K N -0.780 119.681 120.400 0.101 0.000 2.432 294 K HA 0.063 4.210 4.320 -0.289 0.000 0.196 294 K C 1.699 178.340 176.600 0.069 0.000 1.038 294 K CA 0.596 56.933 56.287 0.083 0.000 0.986 294 K CB -0.341 32.188 32.500 0.050 0.000 0.782 294 K HN 0.095 nan 8.250 nan 0.000 0.485 295 V N 2.193 122.144 119.914 0.063 0.000 2.283 295 V HA -0.170 3.777 4.120 -0.289 0.000 0.243 295 V C 2.236 178.330 176.094 0.000 0.000 1.039 295 V CA 1.334 63.654 62.300 0.034 0.000 1.016 295 V CB -0.406 31.438 31.823 0.035 0.000 0.650 295 V HN 0.276 nan 8.190 nan 0.000 0.449 296 L N -0.109 121.099 121.223 -0.026 0.000 2.265 296 L HA -0.162 4.005 4.340 -0.289 0.000 0.215 296 L C 2.191 178.954 176.870 -0.179 0.000 1.117 296 L CA 1.170 55.871 54.840 -0.231 0.000 0.782 296 L CB -0.721 41.011 42.059 -0.545 0.000 0.914 296 L HN 0.367 nan 8.230 nan 0.000 0.441 297 D N 0.411 120.857 120.400 0.077 0.000 2.219 297 D HA -0.098 4.369 4.640 -0.289 0.000 0.205 297 D C 2.038 178.367 176.300 0.047 0.000 0.970 297 D CA 1.345 55.425 54.000 0.134 0.000 0.851 297 D CB -0.020 40.862 40.800 0.136 0.000 0.943 297 D HN 0.353 nan 8.370 nan 0.000 0.488 298 G N 0.025 108.839 108.800 0.023 0.000 2.920 298 G HA2 0.004 3.791 3.960 -0.289 0.000 0.208 298 G HA3 0.004 3.791 3.960 -0.289 0.000 0.208 298 G C 1.525 176.437 174.900 0.021 0.000 1.159 298 G CA -0.160 44.951 45.100 0.018 0.000 0.784 298 G HN 0.228 nan 8.290 nan 0.000 0.535 299 L N -0.426 120.806 121.223 0.014 0.000 2.307 299 L HA 0.125 4.291 4.340 -0.289 0.000 0.211 299 L C 1.304 178.259 176.870 0.141 0.000 1.099 299 L CA -0.405 54.481 54.840 0.078 0.000 0.816 299 L CB -0.314 41.759 42.059 0.025 0.000 0.952 299 L HN 0.139 nan 8.230 nan 0.000 0.455 300 N N 1.825 120.572 118.700 0.078 0.000 2.181 300 N HA -0.192 4.375 4.740 -0.289 0.000 0.251 300 N C 0.651 176.183 175.510 0.036 0.000 1.234 300 N CA 0.865 53.954 53.050 0.065 0.000 0.835 300 N CB 0.315 38.812 38.487 0.017 0.000 1.082 300 N HN 0.250 nan 8.380 nan 0.000 0.460 301 R N 0.398 120.900 120.500 0.004 0.000 2.478 301 R HA 0.171 4.338 4.340 -0.289 0.000 0.357 301 R C -0.505 175.747 176.300 -0.080 0.000 0.771 301 R CA -0.568 55.497 56.100 -0.058 0.000 1.002 301 R CB -1.371 28.850 30.300 -0.133 0.000 1.595 301 R HN 0.481 nan 8.270 nan 0.000 0.562 302 N N 1.270 119.928 118.700 -0.070 0.000 2.686 302 N HA -0.212 4.355 4.740 -0.289 0.000 0.261 302 N C -0.914 174.526 175.510 -0.117 0.000 1.001 302 N CA 1.228 54.226 53.050 -0.088 0.000 0.764 302 N CB -0.372 38.079 38.487 -0.059 0.000 0.898 302 N HN 0.537 nan 8.380 nan 0.000 0.544 303 M N 0.967 120.478 119.600 -0.148 0.000 2.289 303 M HA 0.218 4.525 4.480 -0.289 0.000 0.354 303 M C -0.029 176.079 176.300 -0.320 0.000 1.210 303 M CA -0.347 54.802 55.300 -0.251 0.000 1.174 303 M CB 0.478 32.896 32.600 -0.303 0.000 1.297 303 M HN 0.157 nan 8.290 nan 0.000 0.423 304 R N 2.712 123.070 120.500 -0.237 0.000 2.220 304 R HA 0.171 4.338 4.340 -0.289 0.000 0.340 304 R C -0.618 175.640 176.300 -0.070 0.000 1.076 304 R CA 0.008 55.998 56.100 -0.185 0.000 0.920 304 R CB 0.367 30.529 30.300 -0.231 0.000 1.062 304 R HN 0.701 nan 8.270 nan 0.000 0.469 305 Y N 3.780 124.173 120.300 0.154 0.000 2.475 305 Y HA 0.113 4.473 4.550 -0.318 0.000 0.289 305 Y C 0.487 176.493 175.900 0.176 0.000 1.121 305 Y CA 0.278 58.470 58.100 0.153 0.000 1.257 305 Y CB 0.472 39.002 38.460 0.117 0.000 1.026 305 Y HN 0.432 nan 8.280 nan 0.000 0.555 306 I N 2.542 123.292 120.570 0.300 0.000 2.620 306 I HA 0.199 4.196 4.170 -0.289 0.000 0.280 306 I C -1.800 174.441 176.117 0.208 0.000 1.143 306 I CA -1.384 60.102 61.300 0.309 0.000 1.163 306 I CB 1.326 39.581 38.000 0.426 0.000 1.461 306 I HN -0.129 nan 8.210 nan 0.000 0.530 307 P HA 0.070 nan 4.420 nan 0.000 0.240 307 P C 0.687 178.434 177.300 0.745 0.000 1.190 307 P CA 0.470 63.782 63.100 0.353 0.000 0.781 307 P CB 0.563 32.464 31.700 0.336 0.000 0.931 308 A N -0.090 123.073 122.820 0.572 0.000 2.846 308 A HA -0.132 4.015 4.320 -0.289 0.000 0.287 308 A C 1.688 179.600 177.584 0.545 0.000 1.469 308 A CA 0.708 53.109 52.037 0.607 0.000 0.757 308 A CB -2.333 17.022 19.000 0.591 0.000 1.033 308 A HN 0.400 nan 8.150 nan 0.000 0.516 309 A N -0.400 122.557 122.820 0.228 0.000 1.954 309 A HA -0.206 3.941 4.320 -0.289 0.000 0.222 309 A C 1.904 179.467 177.584 -0.035 0.000 1.199 309 A CA 2.346 54.347 52.037 -0.060 0.000 0.657 309 A CB -0.428 18.248 19.000 -0.540 0.000 0.823 309 A HN 1.890 nan 8.150 nan 0.000 0.463 310 I N -1.856 118.721 120.570 0.012 0.000 2.657 310 I HA -0.153 3.844 4.170 -0.289 0.000 0.261 310 I C 1.360 177.362 176.117 -0.191 0.000 1.212 310 I CA 1.070 62.300 61.300 -0.116 0.000 1.453 310 I CB -0.400 37.494 38.000 -0.176 0.000 1.092 310 I HN 0.302 nan 8.210 nan 0.000 0.452 311 F N -0.396 119.601 119.950 0.079 0.000 2.749 311 F HA 0.140 4.493 4.527 -0.290 0.000 0.300 311 F C 2.068 177.672 175.800 -0.328 0.000 1.103 311 F CA -0.078 57.950 58.000 0.046 0.000 1.342 311 F CB -0.436 38.609 39.000 0.075 0.000 1.098 311 F HN -0.169 nan 8.300 nan 0.000 0.586 312 K N 0.469 120.516 120.400 -0.588 0.000 2.090 312 K HA -0.250 3.896 4.320 -0.289 0.000 0.218 312 K C 2.204 178.491 176.600 -0.522 0.000 1.055 312 K CA 1.780 57.399 56.287 -1.115 0.000 0.941 312 K CB -1.207 30.860 32.500 -0.721 0.000 0.722 312 K HN 0.429 nan 8.250 nan 0.000 0.458 313 G N 0.677 109.409 108.800 -0.112 0.000 2.679 313 G HA2 -0.158 3.629 3.960 -0.289 0.000 0.212 313 G HA3 -0.158 3.629 3.960 -0.289 0.000 0.212 313 G C 0.561 175.496 174.900 0.058 0.000 1.137 313 G CA -0.073 45.067 45.100 0.068 0.000 0.787 313 G HN 0.340 nan 8.290 nan 0.000 0.534 314 H N 1.130 119.955 119.070 -0.408 0.000 2.790 314 H HA 0.111 4.497 4.556 -0.284 0.000 0.358 314 H C -1.354 173.727 175.328 -0.412 0.000 1.103 314 H CA -1.375 54.054 56.048 -1.031 0.000 1.426 314 H CB 1.782 30.839 29.762 -1.175 0.000 1.424 314 H HN -0.082 nan 8.280 nan 0.000 0.599 315 P HA -0.119 nan 4.420 nan 0.000 0.216 315 P C 0.121 177.432 177.300 0.019 0.000 1.150 315 P CA 1.478 64.446 63.100 -0.220 0.000 0.843 315 P CB 0.371 31.861 31.700 -0.351 0.000 0.787 316 N N -2.639 116.245 118.700 0.307 0.000 2.321 316 N HA 0.078 4.645 4.740 -0.289 0.000 0.242 316 N C -0.845 174.571 175.510 -0.156 0.000 1.141 316 N CA -0.418 52.620 53.050 -0.019 0.000 0.864 316 N CB -0.572 37.825 38.487 -0.152 0.000 1.100 316 N HN 0.128 nan 8.380 nan 0.000 0.510 317 W N 3.777 124.928 121.300 -0.249 0.000 2.607 317 W HA 0.116 4.610 4.660 -0.276 0.000 0.336 317 W C -1.297 174.995 176.519 -0.379 0.000 1.439 317 W CA -1.716 55.419 57.345 -0.350 0.000 1.346 317 W CB 0.727 30.076 29.460 -0.185 0.000 1.425 317 W HN 0.159 nan 8.180 nan 0.000 0.565 318 P HA -0.171 nan 4.420 nan 0.000 0.230 318 P C 0.468 177.281 177.300 -0.812 0.000 1.158 318 P CA 1.250 63.838 63.100 -0.853 0.000 0.769 318 P CB 0.017 31.177 31.700 -0.899 0.000 0.807 319 F N -0.711 118.615 119.950 -1.040 0.000 2.798 319 F HA 0.301 4.655 4.527 -0.289 0.000 0.291 319 F C 1.887 177.429 175.800 -0.429 0.000 1.174 319 F CA -0.555 56.916 58.000 -0.882 0.000 1.392 319 F CB -0.911 37.371 39.000 -1.196 0.000 0.966 319 F HN -0.140 nan 8.300 nan 0.000 0.509 320 L N -0.872 120.352 121.223 0.001 0.000 2.388 320 L HA 0.241 4.408 4.340 -0.289 0.000 0.209 320 L C 0.212 177.134 176.870 0.087 0.000 1.061 320 L CA 0.343 55.303 54.840 0.201 0.000 0.834 320 L CB 0.155 42.373 42.059 0.266 0.000 1.029 320 L HN -0.105 nan 8.230 nan 0.000 0.473 321 D N 0.265 120.672 120.400 0.013 0.000 2.368 321 D HA -0.098 4.369 4.640 -0.289 0.000 0.240 321 D C 0.851 177.161 176.300 0.016 0.000 1.169 321 D CA 0.265 54.255 54.000 -0.016 0.000 0.906 321 D CB 0.692 41.437 40.800 -0.091 0.000 1.187 321 D HN 0.143 nan 8.370 nan 0.000 0.435 322 E N 0.419 120.639 120.200 0.032 0.000 2.209 322 E HA -0.184 3.993 4.350 -0.289 0.000 0.196 322 E C -0.360 176.378 176.600 0.230 0.000 0.993 322 E CA 1.082 57.555 56.400 0.122 0.000 0.819 322 E CB 0.137 29.941 29.700 0.174 0.000 0.745 322 E HN 0.570 nan 8.360 nan 0.000 0.477 323 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 323 Y HA 0.000 4.373 4.550 -0.295 0.000 0.201 323 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 323 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758