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 2p2a_1_A DATA FIRST_RESID 0 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDXGEc 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.523 175.510 0.021 0.000 1.280 0 N CA 0.000 53.066 53.050 0.028 0.000 0.885 0 N CB 0.000 38.513 38.487 0.044 0.000 1.341 1 K N 1.393 121.800 120.400 0.011 0.000 2.203 1 K HA 0.440 4.761 4.320 0.002 0.000 0.251 1 K C -0.646 175.954 176.600 0.001 0.000 0.944 1 K CA -0.285 56.002 56.287 0.000 0.000 0.829 1 K CB 1.335 33.824 32.500 -0.017 0.000 1.125 1 K HN 0.273 nan 8.250 nan 0.000 0.430 2 T N 2.429 116.988 114.554 0.008 0.000 2.817 2 T HA 0.062 4.413 4.350 0.002 0.000 0.295 2 T C -0.058 174.635 174.700 -0.012 0.000 0.958 2 T CA -0.422 61.691 62.100 0.022 0.000 1.157 2 T CB 0.430 69.308 68.868 0.016 0.000 0.898 2 T HN 0.278 nan 8.240 nan 0.000 0.536 3 V N 5.230 125.125 119.914 -0.032 0.000 2.479 3 V HA 0.068 4.189 4.120 0.002 0.000 0.281 3 V C 0.596 176.680 176.094 -0.016 0.000 1.031 3 V CA -0.444 61.779 62.300 -0.127 0.000 1.038 3 V CB 0.784 32.354 31.823 -0.421 0.000 0.981 3 V HN 0.657 nan 8.190 nan 0.000 0.478 4 V N 6.793 126.684 119.914 -0.038 0.000 2.408 4 V HA 0.202 4.323 4.120 0.002 0.000 0.267 4 V C 0.144 176.231 176.094 -0.011 0.000 1.047 4 V CA -0.186 62.111 62.300 -0.005 0.000 0.937 4 V CB 1.401 33.213 31.823 -0.018 0.000 0.999 4 V HN 0.621 nan 8.190 nan 0.000 0.472 5 V N 4.469 124.403 119.914 0.033 0.000 2.347 5 V HA 0.335 4.456 4.120 0.002 0.000 0.280 5 V C 0.398 176.483 176.094 -0.015 0.000 1.021 5 V CA -0.311 61.998 62.300 0.015 0.000 0.847 5 V CB 1.705 33.572 31.823 0.073 0.000 0.990 5 V HN 0.893 nan 8.190 nan 0.000 0.444 6 T N 3.881 118.410 114.554 -0.042 0.000 2.806 6 T HA 0.569 4.920 4.350 0.002 0.000 0.290 6 T C -0.140 174.511 174.700 -0.082 0.000 0.966 6 T CA 0.154 62.217 62.100 -0.061 0.000 1.060 6 T CB 1.179 70.013 68.868 -0.057 0.000 0.927 6 T HN 0.908 nan 8.240 nan 0.000 0.485 7 T N 3.720 118.203 114.554 -0.119 0.000 2.654 7 T HA 0.738 5.089 4.350 0.002 0.000 0.289 7 T C -1.593 172.990 174.700 -0.194 0.000 1.062 7 T CA -0.700 61.311 62.100 -0.148 0.000 1.041 7 T CB 1.150 69.924 68.868 -0.156 0.000 1.417 7 T HN 0.678 nan 8.240 nan 0.000 0.510 8 I N 1.113 121.551 120.570 -0.220 0.000 2.802 8 I HA 0.501 4.672 4.170 0.002 0.000 0.298 8 I C -1.244 174.758 176.117 -0.193 0.000 1.176 8 I CA -1.223 59.929 61.300 -0.248 0.000 1.025 8 I CB 1.853 39.609 38.000 -0.407 0.000 1.243 8 I HN 0.565 nan 8.210 nan 0.000 0.424 9 L N 5.902 127.030 121.223 -0.158 0.000 2.462 9 L HA 0.261 4.602 4.340 0.002 0.000 0.283 9 L C -0.667 176.173 176.870 -0.050 0.000 1.166 9 L CA 0.389 55.169 54.840 -0.100 0.000 0.964 9 L CB -0.245 41.770 42.059 -0.072 0.000 1.294 9 L HN 0.458 nan 8.230 nan 0.000 0.449 10 E N 1.735 121.924 120.200 -0.019 0.000 2.343 10 E HA 0.250 4.601 4.350 0.002 0.000 0.260 10 E C -0.852 175.767 176.600 0.031 0.000 0.908 10 E CA -0.292 56.144 56.400 0.061 0.000 0.814 10 E CB 1.255 31.040 29.700 0.142 0.000 1.302 10 E HN 0.327 nan 8.360 nan 0.000 0.408 11 S N 5.239 120.893 115.700 -0.076 0.000 2.560 11 S HA 0.160 4.631 4.470 0.002 0.000 0.284 11 S C -1.747 172.403 174.600 -0.749 0.000 1.327 11 S CA -0.675 57.342 58.200 -0.305 0.000 1.055 11 S CB 0.749 63.865 63.200 -0.139 0.000 0.868 11 S HN 0.521 nan 8.310 nan 0.000 0.506 12 P HA 0.155 nan 4.420 nan 0.000 0.263 12 P C 0.041 176.838 177.300 -0.839 0.000 1.448 12 P CA 0.054 62.554 63.100 -1.000 0.000 0.983 12 P CB 0.030 31.029 31.700 -1.168 0.000 1.481 13 Y N 0.456 120.500 120.300 -0.428 0.000 2.109 13 Y HA -0.044 4.507 4.550 0.001 0.000 0.285 13 Y C 1.484 177.209 175.900 -0.292 0.000 1.131 13 Y CA 1.190 59.147 58.100 -0.238 0.000 1.121 13 Y CB -0.514 37.883 38.460 -0.106 0.000 0.987 13 Y HN -0.257 nan 8.280 nan 0.000 0.495 14 V N 1.455 121.310 119.914 -0.098 0.000 2.488 14 V HA 0.326 4.447 4.120 0.002 0.000 0.293 14 V C -0.624 175.402 176.094 -0.113 0.000 1.027 14 V CA -0.790 61.425 62.300 -0.141 0.000 0.862 14 V CB 1.390 33.120 31.823 -0.155 0.000 1.008 14 V HN 0.107 nan 8.190 nan 0.000 0.428 15 M N 4.575 124.121 119.600 -0.089 0.000 2.591 15 M HA 0.660 5.141 4.480 0.002 0.000 0.306 15 M C -0.749 175.594 176.300 0.072 0.000 1.190 15 M CA -0.866 54.421 55.300 -0.023 0.000 0.889 15 M CB 2.340 34.909 32.600 -0.052 0.000 1.728 15 M HN 0.318 nan 8.290 nan 0.000 0.458 16 M N 2.049 121.668 119.600 0.032 0.000 2.217 16 M HA 0.257 4.738 4.480 0.002 0.000 0.352 16 M C -0.086 176.218 176.300 0.007 0.000 1.376 16 M CA 0.381 55.654 55.300 -0.045 0.000 1.107 16 M CB -0.309 32.105 32.600 -0.310 0.000 1.723 16 M HN 0.534 nan 8.290 nan 0.000 0.461 17 K N 1.755 122.177 120.400 0.038 0.000 2.258 17 K HA 0.024 4.345 4.320 0.002 0.000 0.264 17 K C 1.094 177.780 176.600 0.143 0.000 1.007 17 K CA -0.100 56.240 56.287 0.089 0.000 0.941 17 K CB 0.982 33.524 32.500 0.069 0.000 0.966 17 K HN 0.548 nan 8.250 nan 0.000 0.480 18 K N 1.531 122.002 120.400 0.119 0.000 2.113 18 K HA -0.184 4.137 4.320 0.002 0.000 0.208 18 K C 0.471 177.128 176.600 0.095 0.000 1.047 18 K CA 1.546 57.903 56.287 0.116 0.000 0.928 18 K CB 0.133 32.678 32.500 0.075 0.000 0.716 18 K HN 0.434 nan 8.250 nan 0.000 0.446 19 N N 0.529 119.263 118.700 0.057 0.000 2.321 19 N HA -0.009 4.732 4.740 0.002 0.000 0.242 19 N C 0.516 175.991 175.510 -0.058 0.000 1.141 19 N CA 0.147 53.186 53.050 -0.018 0.000 0.864 19 N CB 0.297 38.774 38.487 -0.016 0.000 1.100 19 N HN 0.492 nan 8.380 nan 0.000 0.510 20 H N 0.189 119.231 119.070 -0.047 0.000 2.426 20 H HA -0.004 4.553 4.556 0.001 0.000 0.298 20 H C 1.356 176.640 175.328 -0.074 0.000 1.107 20 H CA 1.313 57.308 56.048 -0.087 0.000 1.298 20 H CB 0.148 29.848 29.762 -0.104 0.000 1.377 20 H HN 0.045 nan 8.280 nan 0.000 0.519 21 E N 0.804 120.591 120.200 -0.687 0.000 2.209 21 E HA -0.151 4.200 4.350 0.002 0.000 0.196 21 E C 1.752 178.244 176.600 -0.180 0.000 0.993 21 E CA 1.598 57.747 56.400 -0.419 0.000 0.819 21 E CB -0.096 29.364 29.700 -0.400 0.000 0.745 21 E HN 0.883 nan 8.360 nan 0.000 0.477 22 M N -1.087 118.428 119.600 -0.143 0.000 2.560 22 M HA 0.317 4.798 4.480 0.002 0.000 0.297 22 M C -0.184 176.078 176.300 -0.063 0.000 1.201 22 M CA 0.061 55.310 55.300 -0.084 0.000 0.973 22 M CB 0.394 32.952 32.600 -0.069 0.000 1.401 22 M HN -0.229 nan 8.290 nan 0.000 0.497 23 L N 0.622 121.805 121.223 -0.067 0.000 2.303 23 L HA 0.662 5.003 4.340 0.002 0.000 0.266 23 L C -0.149 176.683 176.870 -0.064 0.000 1.011 23 L CA -0.861 53.944 54.840 -0.059 0.000 0.818 23 L CB 1.897 43.920 42.059 -0.060 0.000 1.326 23 L HN 0.141 nan 8.230 nan 0.000 0.435 24 E N 0.314 120.478 120.200 -0.061 0.000 2.256 24 E HA 0.496 4.847 4.350 0.002 0.000 0.267 24 E C 0.182 176.745 176.600 -0.062 0.000 0.892 24 E CA -0.001 56.366 56.400 -0.054 0.000 0.775 24 E CB 2.041 31.720 29.700 -0.035 0.000 1.207 24 E HN 0.733 nan 8.360 nan 0.000 0.420 25 G N 3.475 112.249 108.800 -0.042 0.000 2.634 25 G HA2 -0.416 3.545 3.960 0.002 0.000 0.309 25 G HA3 -0.416 3.545 3.960 0.002 0.000 0.309 25 G C 0.844 175.742 174.900 -0.004 0.000 1.265 25 G CA 0.641 45.736 45.100 -0.008 0.000 0.998 25 G HN 0.571 nan 8.290 nan 0.000 0.551 26 N N 1.538 120.253 118.700 0.026 0.000 2.289 26 N HA -0.040 4.701 4.740 0.002 0.000 0.184 26 N C 1.863 177.393 175.510 0.034 0.000 1.016 26 N CA 1.467 54.579 53.050 0.102 0.000 0.872 26 N CB -0.279 38.225 38.487 0.029 0.000 0.973 26 N HN 0.597 nan 8.380 nan 0.000 0.433 27 E N 0.701 120.878 120.200 -0.039 0.000 2.515 27 E HA -0.076 4.275 4.350 0.002 0.000 0.201 27 E C 1.393 177.919 176.600 -0.123 0.000 1.071 27 E CA 0.279 56.652 56.400 -0.045 0.000 0.880 27 E CB -0.098 29.580 29.700 -0.036 0.000 0.828 27 E HN 0.444 nan 8.360 nan 0.000 0.540 28 R N -0.468 119.837 120.500 -0.325 0.000 2.240 28 R HA 0.031 4.372 4.340 0.002 0.000 0.203 28 R C 0.099 176.038 176.300 -0.601 0.000 1.011 28 R CA 0.463 56.244 56.100 -0.531 0.000 1.007 28 R CB 0.222 30.004 30.300 -0.863 0.000 0.911 28 R HN 0.101 nan 8.270 nan 0.000 0.468 29 Y N 0.224 120.538 120.300 0.022 0.000 2.562 29 Y HA 0.377 4.928 4.550 0.001 0.000 0.343 29 Y C -0.005 175.895 175.900 0.000 0.000 1.025 29 Y CA -1.637 56.459 58.100 -0.006 0.000 1.082 29 Y CB 1.374 39.822 38.460 -0.021 0.000 1.264 29 Y HN -0.040 nan 8.280 nan 0.000 0.478 30 E N 0.049 120.320 120.200 0.118 0.000 2.412 30 E HA 0.777 5.128 4.350 0.002 0.000 0.279 30 E C -0.815 175.583 176.600 -0.337 0.000 0.984 30 E CA -1.055 55.354 56.400 0.015 0.000 0.788 30 E CB 2.485 32.284 29.700 0.165 0.000 1.277 30 E HN 1.000 nan 8.360 nan 0.000 0.455 31 G N 0.345 108.643 108.800 -0.837 0.000 2.369 31 G HA2 -0.104 3.857 3.960 0.002 0.000 0.307 31 G HA3 -0.104 3.857 3.960 0.002 0.000 0.307 31 G C -0.537 173.549 174.900 -1.357 0.000 1.327 31 G CA -0.314 43.774 45.100 -1.687 0.000 0.963 31 G HN 0.651 nan 8.290 nan 0.000 0.590 32 Y N -0.084 119.338 120.300 -1.462 0.000 2.040 32 Y HA -0.225 4.328 4.550 0.004 0.000 0.275 32 Y C 3.076 178.876 175.900 -0.166 0.000 1.171 32 Y CA 3.306 61.097 58.100 -0.514 0.000 1.123 32 Y CB -0.428 37.963 38.460 -0.114 0.000 0.963 32 Y HN 0.567 nan 8.280 nan 0.000 0.493 33 C N -0.904 118.473 119.300 0.128 0.000 2.432 33 C HA -0.113 4.348 4.460 0.002 0.000 0.280 33 C C 2.743 177.679 174.990 -0.091 0.000 1.353 33 C CA 0.911 59.958 59.018 0.048 0.000 1.766 33 C CB -1.165 26.645 27.740 0.118 0.000 1.924 33 C HN 0.546 nan 8.230 nan 0.000 0.509 34 V N 1.069 120.917 119.914 -0.111 0.000 2.358 34 V HA -0.178 3.943 4.120 0.002 0.000 0.246 34 V C 2.067 178.146 176.094 -0.024 0.000 1.047 34 V CA 2.133 64.410 62.300 -0.038 0.000 1.035 34 V CB -0.617 31.196 31.823 -0.016 0.000 0.658 34 V HN 0.469 nan 8.190 nan 0.000 0.452 35 D N -0.137 120.230 120.400 -0.055 0.000 2.144 35 D HA -0.109 4.532 4.640 0.002 0.000 0.200 35 D C 1.938 178.169 176.300 -0.115 0.000 0.978 35 D CA 0.933 54.924 54.000 -0.014 0.000 0.833 35 D CB -0.227 40.623 40.800 0.083 0.000 0.961 35 D HN 0.339 nan 8.370 nan 0.000 0.470 36 L N 1.004 122.086 121.223 -0.236 0.000 2.056 36 L HA -0.022 4.319 4.340 0.002 0.000 0.207 36 L C 2.112 178.844 176.870 -0.230 0.000 1.078 36 L CA 1.612 56.283 54.840 -0.282 0.000 0.749 36 L CB -0.787 41.024 42.059 -0.413 0.000 0.901 36 L HN -0.033 nan 8.230 nan 0.000 0.433 37 A N -0.439 122.250 122.820 -0.219 0.000 1.940 37 A HA -0.157 4.164 4.320 0.002 0.000 0.219 37 A C 2.447 179.785 177.584 -0.410 0.000 1.176 37 A CA 1.962 53.813 52.037 -0.309 0.000 0.631 37 A CB -1.163 17.678 19.000 -0.264 0.000 0.814 37 A HN 0.585 nan 8.150 nan 0.000 0.446 38 A N -0.563 122.144 122.820 -0.189 0.000 1.873 38 A HA -0.132 4.189 4.320 0.002 0.000 0.215 38 A C 1.987 179.517 177.584 -0.089 0.000 1.186 38 A CA 1.597 53.598 52.037 -0.061 0.000 0.616 38 A CB -0.439 18.604 19.000 0.072 0.000 0.823 38 A HN 0.471 nan 8.150 nan 0.000 0.442 39 E N -0.008 120.147 120.200 -0.076 0.000 2.051 39 E HA -0.165 4.186 4.350 0.002 0.000 0.192 39 E C 2.094 178.684 176.600 -0.017 0.000 0.991 39 E CA 1.054 57.449 56.400 -0.009 0.000 0.799 39 E CB -0.399 29.270 29.700 -0.052 0.000 0.748 39 E HN 0.534 nan 8.360 nan 0.000 0.449 40 I N 1.199 121.679 120.570 -0.149 0.000 2.127 40 I HA -0.251 3.921 4.170 0.002 0.000 0.241 40 I C 2.506 178.426 176.117 -0.328 0.000 1.075 40 I CA 1.271 62.466 61.300 -0.175 0.000 1.334 40 I CB -1.505 36.404 38.000 -0.153 0.000 1.040 40 I HN -0.031 nan 8.210 nan 0.000 0.405 41 A N 0.629 123.134 122.820 -0.525 0.000 1.940 41 A HA -0.271 4.050 4.320 0.002 0.000 0.219 41 A C 2.463 179.690 177.584 -0.595 0.000 1.176 41 A CA 2.103 53.562 52.037 -0.964 0.000 0.631 41 A CB -0.603 18.023 19.000 -0.623 0.000 0.814 41 A HN 0.448 nan 8.150 nan 0.000 0.446 42 K N -1.138 119.105 120.400 -0.261 0.000 1.985 42 K HA -0.241 4.080 4.320 0.002 0.000 0.210 42 K C 1.953 178.422 176.600 -0.218 0.000 1.047 42 K CA 1.954 58.129 56.287 -0.186 0.000 0.932 42 K CB -0.364 32.059 32.500 -0.128 0.000 0.716 42 K HN 0.586 nan 8.250 nan 0.000 0.439 43 H N -0.505 118.457 119.070 -0.181 0.000 2.387 43 H HA -0.079 4.479 4.556 0.003 0.000 0.299 43 H C 2.122 177.370 175.328 -0.133 0.000 1.090 43 H CA 1.740 57.712 56.048 -0.127 0.000 1.332 43 H CB -0.311 29.395 29.762 -0.095 0.000 1.386 43 H HN 0.267 nan 8.280 nan 0.000 0.516 44 C N -0.064 119.176 119.300 -0.101 0.000 2.500 44 C HA 0.259 4.720 4.460 0.002 0.000 0.273 44 C C 1.449 176.389 174.990 -0.083 0.000 1.428 44 C CA 0.662 59.636 59.018 -0.074 0.000 1.766 44 C CB -1.147 26.577 27.740 -0.027 0.000 1.817 44 C HN 0.866 nan 8.230 nan 0.000 0.543 45 G N 1.811 110.487 108.800 -0.208 0.000 2.392 45 G HA2 -0.178 3.783 3.960 0.002 0.000 0.290 45 G HA3 -0.178 3.783 3.960 0.002 0.000 0.290 45 G C -0.497 174.424 174.900 0.035 0.000 1.032 45 G CA 0.484 45.526 45.100 -0.097 0.000 1.269 45 G HN 0.884 nan 8.290 nan 0.000 0.511 46 F N -2.100 117.887 119.950 0.062 0.000 2.693 46 F HA 0.818 5.347 4.527 0.002 0.000 0.309 46 F C -0.513 175.375 175.800 0.146 0.000 1.129 46 F CA -2.576 55.471 58.000 0.078 0.000 0.948 46 F CB 0.947 39.985 39.000 0.064 0.000 1.315 46 F HN 0.111 nan 8.300 nan 0.000 0.447 47 K N 1.467 122.157 120.400 0.484 0.000 2.118 47 K HA 0.588 4.909 4.320 0.002 0.000 0.267 47 K C -1.582 175.296 176.600 0.463 0.000 0.991 47 K CA -0.740 55.758 56.287 0.353 0.000 0.916 47 K CB 1.700 34.279 32.500 0.132 0.000 1.041 47 K HN 0.821 nan 8.250 nan 0.000 0.455 48 Y N -1.511 118.918 120.300 0.215 0.000 2.597 48 Y HA 0.511 5.060 4.550 -0.001 0.000 0.340 48 Y C -1.251 174.705 175.900 0.093 0.000 1.097 48 Y CA -1.357 56.837 58.100 0.156 0.000 1.037 48 Y CB 1.487 40.101 38.460 0.258 0.000 1.305 48 Y HN 0.326 nan 8.280 nan 0.000 0.463 49 K N 3.335 123.793 120.400 0.097 0.000 2.502 49 K HA 0.494 4.815 4.320 0.002 0.000 0.254 49 K C -1.685 174.988 176.600 0.121 0.000 0.947 49 K CA -0.574 55.729 56.287 0.027 0.000 0.834 49 K CB 1.050 33.559 32.500 0.014 0.000 1.112 49 K HN 0.890 nan 8.250 nan 0.000 0.427 50 L N 3.657 124.968 121.223 0.147 0.000 2.410 50 L HA 0.214 4.555 4.340 0.002 0.000 0.273 50 L C -0.261 176.632 176.870 0.038 0.000 1.144 50 L CA 0.173 55.080 54.840 0.110 0.000 0.863 50 L CB 1.025 43.155 42.059 0.119 0.000 1.140 50 L HN 0.669 nan 8.230 nan 0.000 0.463 51 T N 3.874 118.408 114.554 -0.033 0.000 2.890 51 T HA 0.413 4.764 4.350 0.002 0.000 0.295 51 T C -0.058 174.576 174.700 -0.109 0.000 0.993 51 T CA -0.583 61.493 62.100 -0.040 0.000 0.979 51 T CB 1.419 70.283 68.868 -0.007 0.000 0.967 51 T HN 0.157 nan 8.240 nan 0.000 0.441 52 I N 3.043 123.528 120.570 -0.141 0.000 2.618 52 I HA 0.066 4.237 4.170 0.002 0.000 0.284 52 I C 1.052 177.113 176.117 -0.092 0.000 1.146 52 I CA -0.397 60.808 61.300 -0.159 0.000 1.425 52 I CB 0.677 38.588 38.000 -0.148 0.000 1.383 52 I HN 0.397 nan 8.210 nan 0.000 0.562 53 V N 8.059 127.912 119.914 -0.103 0.000 2.557 53 V HA 0.054 4.175 4.120 0.002 0.000 0.301 53 V C 1.655 177.720 176.094 -0.049 0.000 1.026 53 V CA 0.791 63.048 62.300 -0.071 0.000 1.137 53 V CB 0.919 32.689 31.823 -0.089 0.000 0.917 53 V HN 1.041 nan 8.190 nan 0.000 0.484 54 G N 5.248 114.034 108.800 -0.023 0.000 2.513 54 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 54 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 54 G C 0.891 175.786 174.900 -0.009 0.000 1.160 54 G CA 1.104 46.198 45.100 -0.010 0.000 0.767 54 G HN 1.016 nan 8.290 nan 0.000 0.571 55 D N -0.737 119.660 120.400 -0.005 0.000 2.340 55 D HA 0.236 4.877 4.640 0.002 0.000 0.220 55 D C 1.738 178.032 176.300 -0.010 0.000 1.039 55 D CA 0.650 54.651 54.000 0.001 0.000 0.866 55 D CB -0.685 40.125 40.800 0.017 0.000 0.913 55 D HN 0.590 nan 8.370 nan 0.000 0.523 56 G N 0.180 108.957 108.800 -0.038 0.000 2.179 56 G HA2 -0.346 3.615 3.960 0.002 0.000 0.257 56 G HA3 -0.346 3.615 3.960 0.002 0.000 0.257 56 G C 0.068 174.918 174.900 -0.083 0.000 1.010 56 G CA 0.540 45.599 45.100 -0.067 0.000 0.736 56 G HN 0.497 nan 8.290 nan 0.000 0.513 57 K N -1.637 118.726 120.400 -0.061 0.000 2.166 57 K HA 0.617 4.938 4.320 0.002 0.000 0.245 57 K C 0.745 177.296 176.600 -0.080 0.000 0.967 57 K CA -1.041 55.238 56.287 -0.013 0.000 0.863 57 K CB 1.077 33.616 32.500 0.065 0.000 1.107 57 K HN 0.020 nan 8.250 nan 0.000 0.436 58 Y N 0.481 120.812 120.300 0.052 0.000 2.138 58 Y HA 0.071 4.622 4.550 0.001 0.000 0.286 58 Y C 1.127 177.082 175.900 0.091 0.000 1.115 58 Y CA 1.248 59.379 58.100 0.051 0.000 1.105 58 Y CB 0.449 38.938 38.460 0.047 0.000 1.004 58 Y HN 0.761 nan 8.280 nan 0.000 0.494 59 G N -0.866 108.110 108.800 0.295 0.000 2.026 59 G HA2 0.502 4.463 3.960 0.002 0.000 0.208 59 G HA3 0.502 4.463 3.960 0.002 0.000 0.208 59 G C -1.810 173.296 174.900 0.343 0.000 1.640 59 G CA -0.379 44.903 45.100 0.302 0.000 0.946 59 G HN 0.469 nan 8.290 nan 0.000 0.709 60 A N 2.245 125.236 122.820 0.286 0.000 2.606 60 A HA 0.914 5.235 4.320 0.002 0.000 0.293 60 A C -0.370 177.036 177.584 -0.298 0.000 1.082 60 A CA -0.802 51.270 52.037 0.060 0.000 0.685 60 A CB 1.685 20.686 19.000 0.000 0.000 1.284 60 A HN 1.085 nan 8.150 nan 0.000 0.408 61 R N 0.992 120.946 120.500 -0.910 0.000 2.254 61 R HA 0.316 4.657 4.340 0.002 0.000 0.318 61 R C -0.782 175.227 176.300 -0.486 0.000 1.031 61 R CA -0.309 55.117 56.100 -1.123 0.000 0.905 61 R CB 0.496 29.832 30.300 -1.606 0.000 1.050 61 R HN 0.835 nan 8.270 nan 0.000 0.456 62 D N 2.992 123.207 120.400 -0.308 0.000 2.493 62 D HA -0.010 4.631 4.640 0.002 0.000 0.240 62 D C 0.994 177.201 176.300 -0.154 0.000 1.142 62 D CA 0.552 54.452 54.000 -0.167 0.000 0.872 62 D CB 1.199 41.941 40.800 -0.097 0.000 1.173 62 D HN 0.607 nan 8.370 nan 0.000 0.467 63 A N 3.464 126.218 122.820 -0.109 0.000 1.972 63 A HA -0.159 4.162 4.320 0.002 0.000 0.219 63 A C 1.409 178.958 177.584 -0.058 0.000 1.169 63 A CA 1.790 53.779 52.037 -0.081 0.000 0.635 63 A CB -0.330 18.641 19.000 -0.048 0.000 0.810 63 A HN 0.754 nan 8.150 nan 0.000 0.446 64 D N -0.984 119.386 120.400 -0.050 0.000 2.454 64 D HA -0.014 4.628 4.640 0.002 0.000 0.247 64 D C 2.252 178.531 176.300 -0.035 0.000 1.143 64 D CA 1.713 55.693 54.000 -0.034 0.000 0.972 64 D CB -0.602 40.183 40.800 -0.025 0.000 1.070 64 D HN 0.430 nan 8.370 nan 0.000 0.433 65 T N -1.068 113.464 114.554 -0.036 0.000 2.929 65 T HA -0.147 4.204 4.350 0.002 0.000 0.271 65 T C 0.916 175.598 174.700 -0.029 0.000 1.085 65 T CA 1.019 63.102 62.100 -0.028 0.000 1.125 65 T CB -0.355 68.497 68.868 -0.028 0.000 0.874 65 T HN 0.166 nan 8.240 nan 0.000 0.494 66 K N -0.015 120.347 120.400 -0.063 0.000 3.341 66 K HA -0.126 4.195 4.320 0.002 0.000 0.305 66 K C -0.388 176.171 176.600 -0.068 0.000 1.270 66 K CA 0.628 56.860 56.287 -0.091 0.000 0.897 66 K CB -2.016 30.464 32.500 -0.034 0.000 1.264 66 K HN 0.551 nan 8.250 nan 0.000 0.468 67 I N 0.666 121.219 120.570 -0.029 0.000 2.396 67 I HA 0.170 4.341 4.170 0.002 0.000 0.292 67 I C 0.593 176.768 176.117 0.098 0.000 0.999 67 I CA -0.622 60.747 61.300 0.115 0.000 1.310 67 I CB 0.482 38.512 38.000 0.050 0.000 1.404 67 I HN -0.028 nan 8.210 nan 0.000 0.496 68 W N 5.750 127.223 121.300 0.289 0.000 2.272 68 W HA 0.211 4.873 4.660 0.004 0.000 0.318 68 W C 0.423 177.075 176.519 0.222 0.000 1.255 68 W CA -0.053 57.410 57.345 0.197 0.000 1.200 68 W CB 0.394 29.908 29.460 0.090 0.000 1.170 68 W HN 0.521 nan 8.180 nan 0.000 0.549 69 N N 1.201 120.103 118.700 0.336 0.000 2.906 69 N HA 0.791 5.532 4.740 0.002 0.000 0.327 69 N C 0.495 176.133 175.510 0.215 0.000 1.344 69 N CA -0.054 53.131 53.050 0.226 0.000 0.823 69 N CB 0.018 38.579 38.487 0.124 0.000 1.351 69 N HN 0.706 nan 8.380 nan 0.000 0.604 70 G N -0.838 108.041 108.800 0.132 0.000 2.641 70 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 70 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 70 G C 0.622 175.562 174.900 0.068 0.000 1.315 70 G CA 0.486 45.639 45.100 0.087 0.000 0.907 70 G HN 0.679 nan 8.290 nan 0.000 0.572 71 M N -0.570 119.042 119.600 0.021 0.000 2.159 71 M HA -0.103 4.378 4.480 0.002 0.000 0.263 71 M C 2.789 179.087 176.300 -0.003 0.000 1.063 71 M CA 2.029 57.324 55.300 -0.008 0.000 1.110 71 M CB -0.611 31.966 32.600 -0.039 0.000 1.374 71 M HN 0.392 nan 8.290 nan 0.000 0.411 72 V N 0.539 120.474 119.914 0.035 0.000 2.332 72 V HA -0.230 3.891 4.120 0.002 0.000 0.248 72 V C 2.614 178.660 176.094 -0.079 0.000 1.055 72 V CA 2.244 64.515 62.300 -0.049 0.000 1.038 72 V CB -1.798 30.044 31.823 0.032 0.000 0.651 72 V HN 0.645 nan 8.190 nan 0.000 0.450 73 G N -0.465 108.398 108.800 0.103 0.000 2.442 73 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 73 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 73 G C 1.468 176.445 174.900 0.128 0.000 1.141 73 G CA 0.692 45.909 45.100 0.195 0.000 0.763 73 G HN 0.487 nan 8.290 nan 0.000 0.554 74 E N 0.475 120.718 120.200 0.072 0.000 2.077 74 E HA -0.064 4.287 4.350 0.002 0.000 0.193 74 E C 2.697 179.277 176.600 -0.033 0.000 0.989 74 E CA 0.569 56.994 56.400 0.041 0.000 0.800 74 E CB -0.335 29.368 29.700 0.006 0.000 0.746 74 E HN 0.478 nan 8.360 nan 0.000 0.452 75 L N 0.118 121.275 121.223 -0.110 0.000 2.044 75 L HA -0.117 4.224 4.340 0.002 0.000 0.205 75 L C 2.579 179.306 176.870 -0.237 0.000 1.075 75 L CA 0.633 55.370 54.840 -0.171 0.000 0.747 75 L CB -0.608 41.318 42.059 -0.222 0.000 0.903 75 L HN -0.040 nan 8.230 nan 0.000 0.435 76 V N -0.913 118.778 119.914 -0.371 0.000 2.332 76 V HA -0.294 3.827 4.120 0.002 0.000 0.248 76 V C 1.710 177.465 176.094 -0.565 0.000 1.055 76 V CA 1.776 63.731 62.300 -0.575 0.000 1.038 76 V CB -0.659 30.627 31.823 -0.897 0.000 0.651 76 V HN 0.373 nan 8.190 nan 0.000 0.450 77 Y N 0.232 120.506 120.300 -0.043 0.000 2.493 77 Y HA 0.482 5.033 4.550 0.002 0.000 0.275 77 Y C 1.744 177.627 175.900 -0.028 0.000 1.183 77 Y CA -0.084 58.005 58.100 -0.019 0.000 1.258 77 Y CB -0.320 38.145 38.460 0.008 0.000 1.108 77 Y HN 0.296 nan 8.280 nan 0.000 0.521 78 G N 0.423 109.229 108.800 0.010 0.000 2.221 78 G HA2 -0.304 3.657 3.960 0.002 0.000 0.265 78 G HA3 -0.304 3.657 3.960 0.002 0.000 0.265 78 G C 1.245 176.152 174.900 0.011 0.000 1.041 78 G CA 0.494 45.592 45.100 -0.004 0.000 0.807 78 G HN 0.269 nan 8.290 nan 0.000 0.502 79 K N -0.543 119.871 120.400 0.024 0.000 2.242 79 K HA 0.468 4.789 4.320 0.002 0.000 0.200 79 K C 1.252 177.847 176.600 -0.008 0.000 1.050 79 K CA 1.221 57.520 56.287 0.019 0.000 0.981 79 K CB 0.377 32.902 32.500 0.042 0.000 0.795 79 K HN 0.999 nan 8.250 nan 0.000 0.477 80 A N 1.329 124.133 122.820 -0.027 0.000 2.386 80 A HA 0.380 4.701 4.320 0.002 0.000 0.311 80 A C -0.078 177.463 177.584 -0.072 0.000 1.068 80 A CA -0.648 51.361 52.037 -0.045 0.000 0.743 80 A CB 1.179 20.151 19.000 -0.047 0.000 1.258 80 A HN -0.061 nan 8.150 nan 0.000 0.429 81 D N 0.612 120.964 120.400 -0.081 0.000 2.194 81 D HA 0.094 4.735 4.640 0.002 0.000 0.204 81 D C 0.311 176.538 176.300 -0.122 0.000 0.964 81 D CA 1.474 55.409 54.000 -0.109 0.000 0.846 81 D CB 0.453 41.172 40.800 -0.134 0.000 0.962 81 D HN 0.537 nan 8.370 nan 0.000 0.490 82 I N -0.697 119.809 120.570 -0.107 0.000 2.918 82 I HA 0.438 4.609 4.170 0.002 0.000 0.301 82 I C -1.982 174.089 176.117 -0.076 0.000 1.312 82 I CA -0.889 60.351 61.300 -0.100 0.000 1.007 82 I CB 2.251 40.192 38.000 -0.099 0.000 1.281 82 I HN -0.208 nan 8.210 nan 0.000 0.440 83 A N 7.495 130.273 122.820 -0.070 0.000 2.304 83 A HA 0.781 5.102 4.320 0.002 0.000 0.314 83 A C -1.127 176.452 177.584 -0.008 0.000 1.187 83 A CA -0.392 51.617 52.037 -0.046 0.000 0.810 83 A CB 0.683 19.653 19.000 -0.050 0.000 1.183 83 A HN 0.555 nan 8.150 nan 0.000 0.487 84 I N 2.602 123.159 120.570 -0.021 0.000 2.464 84 I HA 0.609 4.780 4.170 0.002 0.000 0.277 84 I C 0.230 176.336 176.117 -0.019 0.000 1.040 84 I CA 0.142 61.429 61.300 -0.022 0.000 1.153 84 I CB 1.205 39.158 38.000 -0.078 0.000 1.274 84 I HN 0.816 nan 8.210 nan 0.000 0.469 85 A N 7.272 130.117 122.820 0.042 0.000 2.511 85 A HA 0.696 5.017 4.320 0.002 0.000 0.293 85 A C -2.824 174.721 177.584 -0.064 0.000 1.098 85 A CA -0.882 51.136 52.037 -0.032 0.000 0.643 85 A CB 1.173 20.113 19.000 -0.100 0.000 1.302 85 A HN 0.315 nan 8.150 nan 0.000 0.446 86 P HA 0.298 nan 4.420 nan 0.000 0.230 86 P C -0.870 175.965 177.300 -0.775 0.000 1.791 86 P CA 0.176 62.565 63.100 -1.184 0.000 1.020 86 P CB -0.364 30.243 31.700 -1.823 0.000 1.977 87 L N 2.368 123.450 121.223 -0.236 0.000 2.257 87 L HA 0.319 4.660 4.340 0.002 0.000 0.290 87 L C 0.139 177.055 176.870 0.077 0.000 1.044 87 L CA 0.124 55.006 54.840 0.069 0.000 0.810 87 L CB 0.854 43.068 42.059 0.259 0.000 1.193 87 L HN -0.019 nan 8.230 nan 0.000 0.425 88 T N 6.488 121.071 114.554 0.048 0.000 2.834 88 T HA 0.313 4.664 4.350 0.002 0.000 0.298 88 T C 0.577 175.065 174.700 -0.354 0.000 0.966 88 T CA -0.001 62.072 62.100 -0.045 0.000 1.141 88 T CB -0.119 68.721 68.868 -0.048 0.000 0.905 88 T HN 0.396 nan 8.240 nan 0.000 0.535 89 I N 4.711 124.918 120.570 -0.605 0.000 2.517 89 I HA 0.201 4.372 4.170 0.002 0.000 0.285 89 I C 1.104 176.937 176.117 -0.473 0.000 1.106 89 I CA 0.107 60.801 61.300 -1.010 0.000 1.402 89 I CB 0.003 37.571 38.000 -0.720 0.000 1.399 89 I HN 0.726 nan 8.210 nan 0.000 0.535 90 T N 2.664 117.023 114.554 -0.325 0.000 2.864 90 T HA 0.302 4.653 4.350 0.002 0.000 0.299 90 T C 0.387 175.088 174.700 0.001 0.000 1.166 90 T CA -0.902 61.138 62.100 -0.100 0.000 1.007 90 T CB 1.705 70.559 68.868 -0.023 0.000 1.219 90 T HN 0.340 nan 8.240 nan 0.000 0.506 91 L N 2.455 123.687 121.223 0.015 0.000 1.989 91 L HA -0.043 4.298 4.340 0.002 0.000 0.211 91 L C 2.784 179.709 176.870 0.090 0.000 1.071 91 L CA 2.759 57.624 54.840 0.042 0.000 0.749 91 L CB -1.056 41.017 42.059 0.023 0.000 0.890 91 L HN 0.819 nan 8.230 nan 0.000 0.431 92 V N -2.188 117.801 119.914 0.125 0.000 2.469 92 V HA -0.270 3.851 4.120 0.002 0.000 0.251 92 V C 2.558 178.804 176.094 0.253 0.000 1.064 92 V CA 2.067 64.501 62.300 0.224 0.000 1.066 92 V CB -1.093 30.900 31.823 0.283 0.000 0.667 92 V HN 0.509 nan 8.190 nan 0.000 0.461 93 R N -0.127 120.496 120.500 0.204 0.000 2.075 93 R HA 0.012 4.353 4.340 0.002 0.000 0.226 93 R C 2.482 178.831 176.300 0.081 0.000 1.114 93 R CA 1.229 57.395 56.100 0.108 0.000 0.972 93 R CB -0.364 30.138 30.300 0.337 0.000 0.869 93 R HN 0.518 nan 8.270 nan 0.000 0.437 94 E N 1.121 121.438 120.200 0.195 0.000 2.209 94 E HA -0.199 4.152 4.350 0.002 0.000 0.196 94 E C 1.569 178.184 176.600 0.025 0.000 0.993 94 E CA 1.095 57.584 56.400 0.148 0.000 0.819 94 E CB 0.068 29.855 29.700 0.144 0.000 0.745 94 E HN 0.476 nan 8.360 nan 0.000 0.477 95 E N 0.093 120.305 120.200 0.020 0.000 2.268 95 E HA -0.110 4.241 4.350 0.002 0.000 0.195 95 E C 1.969 178.527 176.600 -0.069 0.000 0.995 95 E CA 1.255 57.656 56.400 0.002 0.000 0.836 95 E CB 0.234 29.968 29.700 0.056 0.000 0.763 95 E HN 0.203 nan 8.360 nan 0.000 0.491 96 V N -1.804 118.003 119.914 -0.178 0.000 3.548 96 V HA 0.303 4.424 4.120 0.002 0.000 0.279 96 V C 0.569 176.453 176.094 -0.349 0.000 1.446 96 V CA -0.409 61.707 62.300 -0.308 0.000 1.023 96 V CB -0.289 31.188 31.823 -0.577 0.000 0.820 96 V HN 0.142 nan 8.190 nan 0.000 0.438 97 I N -3.254 117.125 120.570 -0.319 0.000 3.195 97 I HA 0.722 4.893 4.170 0.002 0.000 0.313 97 I C -1.785 174.136 176.117 -0.327 0.000 1.237 97 I CA -0.760 60.321 61.300 -0.364 0.000 0.963 97 I CB 2.296 39.991 38.000 -0.509 0.000 1.278 97 I HN -0.196 nan 8.210 nan 0.000 0.460 98 D N 1.891 122.085 120.400 -0.343 0.000 2.181 98 D HA 0.585 5.226 4.640 0.002 0.000 0.248 98 D C -1.403 174.675 176.300 -0.371 0.000 1.020 98 D CA 0.224 54.084 54.000 -0.233 0.000 0.891 98 D CB 2.157 42.880 40.800 -0.129 0.000 1.187 98 D HN 0.294 nan 8.370 nan 0.000 0.443 99 F N 0.398 120.335 119.950 -0.022 0.000 2.532 99 F HA 0.221 4.749 4.527 0.001 0.000 0.321 99 F C 1.059 176.870 175.800 0.018 0.000 1.089 99 F CA -0.775 57.227 58.000 0.003 0.000 0.926 99 F CB 1.617 40.617 39.000 0.001 0.000 1.168 99 F HN 0.141 nan 8.300 nan 0.000 0.459 100 S N 2.076 117.927 115.700 0.251 0.000 2.641 100 S HA 0.435 4.906 4.470 0.002 0.000 0.261 100 S C -0.063 174.636 174.600 0.165 0.000 1.257 100 S CA -1.004 57.297 58.200 0.169 0.000 0.983 100 S CB 0.583 63.883 63.200 0.166 0.000 0.990 100 S HN 0.377 nan 8.310 nan 0.000 0.572 101 K N 1.256 121.723 120.400 0.113 0.000 2.276 101 K HA 0.322 4.643 4.320 0.002 0.000 0.259 101 K C -2.584 174.066 176.600 0.083 0.000 1.001 101 K CA -1.915 54.415 56.287 0.072 0.000 0.927 101 K CB -0.644 31.886 32.500 0.050 0.000 0.969 101 K HN 0.444 nan 8.250 nan 0.000 0.490 102 P HA -0.063 nan 4.420 nan 0.000 0.262 102 P C 0.089 177.411 177.300 0.038 0.000 1.182 102 P CA 0.274 63.337 63.100 -0.062 0.000 0.761 102 P CB 0.024 31.638 31.700 -0.143 0.000 0.795 103 F N 1.383 121.387 119.950 0.089 0.000 2.695 103 F HA 0.554 5.082 4.527 0.003 0.000 0.303 103 F C 0.274 176.146 175.800 0.120 0.000 1.091 103 F CA -0.342 57.730 58.000 0.120 0.000 1.300 103 F CB 0.150 39.256 39.000 0.177 0.000 1.071 103 F HN 0.120 nan 8.300 nan 0.000 0.578 104 M N 0.378 119.840 119.600 -0.230 0.000 2.426 104 M HA 0.421 4.902 4.480 0.002 0.000 0.289 104 M C -1.590 174.481 176.300 -0.381 0.000 1.168 104 M CA -0.221 54.944 55.300 -0.225 0.000 0.933 104 M CB 2.142 34.630 32.600 -0.186 0.000 1.750 104 M HN -0.110 nan 8.290 nan 0.000 0.494 105 S N 4.298 119.815 115.700 -0.305 0.000 2.509 105 S HA 0.940 5.411 4.470 0.002 0.000 0.297 105 S C -0.984 173.398 174.600 -0.363 0.000 1.118 105 S CA -0.735 57.272 58.200 -0.321 0.000 1.074 105 S CB 1.334 64.411 63.200 -0.205 0.000 1.038 105 S HN 0.603 nan 8.310 nan 0.000 0.498 106 L N -0.173 120.814 121.223 -0.392 0.000 2.947 106 L HA 1.076 5.417 4.340 0.002 0.000 0.272 106 L C -0.409 176.279 176.870 -0.304 0.000 1.071 106 L CA -1.067 53.562 54.840 -0.352 0.000 0.987 106 L CB 1.114 42.885 42.059 -0.479 0.000 1.577 106 L HN 0.745 nan 8.230 nan 0.000 0.373 107 G N -0.347 108.295 108.800 -0.264 0.000 2.646 107 G HA2 0.596 4.558 3.960 0.002 0.000 0.291 107 G HA3 0.596 4.558 3.960 0.002 0.000 0.291 107 G C -1.573 173.169 174.900 -0.263 0.000 1.445 107 G CA -0.933 44.001 45.100 -0.276 0.000 0.814 107 G HN 0.678 nan 8.290 nan 0.000 0.495 108 I N 1.593 121.949 120.570 -0.356 0.000 2.588 108 I HA 0.347 4.518 4.170 0.002 0.000 0.283 108 I C 0.899 176.894 176.117 -0.203 0.000 1.119 108 I CA 0.283 61.394 61.300 -0.315 0.000 1.419 108 I CB 1.174 38.861 38.000 -0.522 0.000 1.394 108 I HN 0.628 nan 8.210 nan 0.000 0.562 109 S N 6.260 121.889 115.700 -0.119 0.000 2.732 109 S HA 0.699 5.170 4.470 0.002 0.000 0.293 109 S C -0.752 173.823 174.600 -0.040 0.000 1.159 109 S CA -0.955 57.207 58.200 -0.064 0.000 0.847 109 S CB 1.854 65.032 63.200 -0.036 0.000 1.169 109 S HN 0.407 nan 8.310 nan 0.000 0.501 110 I N 1.599 122.159 120.570 -0.018 0.000 2.355 110 I HA 0.366 4.537 4.170 0.002 0.000 0.288 110 I C -0.353 175.776 176.117 0.020 0.000 0.999 110 I CA -0.413 60.878 61.300 -0.015 0.000 1.163 110 I CB 1.613 39.597 38.000 -0.028 0.000 1.316 110 I HN 0.650 nan 8.210 nan 0.000 0.454 111 M N 8.837 128.469 119.600 0.053 0.000 2.209 111 M HA 0.639 5.120 4.480 0.002 0.000 0.355 111 M C -1.053 175.305 176.300 0.097 0.000 1.171 111 M CA -0.359 55.004 55.300 0.105 0.000 1.069 111 M CB 1.192 33.908 32.600 0.193 0.000 1.622 111 M HN 0.638 nan 8.290 nan 0.000 0.459 112 I N 1.186 121.803 120.570 0.078 0.000 2.934 112 I HA 0.633 4.804 4.170 0.002 0.000 0.306 112 I C -1.179 174.983 176.117 0.074 0.000 1.110 112 I CA -1.235 60.105 61.300 0.066 0.000 1.019 112 I CB 1.885 39.906 38.000 0.035 0.000 1.227 112 I HN 0.629 nan 8.210 nan 0.000 0.434 113 K N 3.278 123.723 120.400 0.074 0.000 2.339 113 K HA 0.258 4.580 4.320 0.002 0.000 0.286 113 K C -0.465 176.164 176.600 0.048 0.000 1.050 113 K CA -0.035 56.292 56.287 0.066 0.000 0.956 113 K CB 0.667 33.208 32.500 0.069 0.000 0.990 113 K HN 0.577 nan 8.250 nan 0.000 0.475 114 K N 2.607 123.032 120.400 0.042 0.000 2.550 114 K HA 0.015 4.336 4.320 0.002 0.000 0.280 114 K C 0.848 177.464 176.600 0.028 0.000 0.987 114 K CA 1.340 57.647 56.287 0.033 0.000 1.048 114 K CB 0.141 32.659 32.500 0.029 0.000 0.879 114 K HN 0.940 nan 8.250 nan 0.000 0.491 115 G N 2.002 110.816 108.800 0.023 0.000 2.234 115 G HA2 -0.256 3.705 3.960 0.002 0.000 0.235 115 G HA3 -0.256 3.705 3.960 0.002 0.000 0.235 115 G C 0.271 175.182 174.900 0.018 0.000 0.997 115 G CA 0.051 45.163 45.100 0.019 0.000 0.623 115 G HN 0.595 nan 8.290 nan 0.000 0.514 116 T N 4.217 118.784 114.554 0.022 0.000 2.908 116 T HA 0.427 4.778 4.350 0.002 0.000 0.301 116 T C -1.564 173.142 174.700 0.009 0.000 1.019 116 T CA 0.581 62.693 62.100 0.019 0.000 1.152 116 T CB 1.439 70.322 68.868 0.024 0.000 0.966 116 T HN 0.273 nan 8.240 nan 0.000 0.540 117 P HA 0.348 nan 4.420 nan 0.000 0.225 117 P C -0.995 176.297 177.300 -0.012 0.000 1.813 117 P CA -0.134 62.965 63.100 -0.002 0.000 1.013 117 P CB -0.192 31.507 31.700 -0.001 0.000 1.961 118 I N 1.281 121.842 120.570 -0.015 0.000 2.607 118 I HA 0.231 4.402 4.170 0.002 0.000 0.290 118 I C 0.818 176.921 176.117 -0.023 0.000 1.129 118 I CA -0.560 60.722 61.300 -0.030 0.000 1.042 118 I CB 2.551 40.521 38.000 -0.049 0.000 1.242 118 I HN 0.082 nan 8.210 nan 0.000 0.421 119 E N 2.482 122.668 120.200 -0.024 0.000 2.541 119 E HA 0.145 4.496 4.350 0.002 0.000 0.219 119 E C -0.061 176.532 176.600 -0.012 0.000 0.922 119 E CA 0.100 56.492 56.400 -0.014 0.000 1.095 119 E CB 1.135 30.829 29.700 -0.009 0.000 1.112 119 E HN 0.718 nan 8.360 nan 0.000 0.516 120 S N -1.532 114.155 115.700 -0.021 0.000 2.611 120 S HA 0.553 5.024 4.470 0.002 0.000 0.268 120 S C 0.627 175.215 174.600 -0.020 0.000 1.156 120 S CA -0.360 57.837 58.200 -0.006 0.000 0.817 120 S CB 1.101 64.306 63.200 0.008 0.000 1.122 120 S HN -0.033 nan 8.310 nan 0.000 0.466 121 A N 0.638 123.480 122.820 0.035 0.000 1.933 121 A HA -0.065 4.256 4.320 0.002 0.000 0.218 121 A C 1.932 179.527 177.584 0.019 0.000 1.175 121 A CA 2.058 54.129 52.037 0.057 0.000 0.628 121 A CB -1.227 17.949 19.000 0.294 0.000 0.814 121 A HN 0.985 nan 8.150 nan 0.000 0.444 122 E N -0.136 120.079 120.200 0.025 0.000 2.110 122 E HA -0.241 4.110 4.350 0.002 0.000 0.193 122 E C 1.246 177.827 176.600 -0.031 0.000 0.988 122 E CA 1.435 57.833 56.400 -0.003 0.000 0.804 122 E CB -0.113 29.581 29.700 -0.011 0.000 0.745 122 E HN 0.549 nan 8.360 nan 0.000 0.458 123 D N 0.491 120.864 120.400 -0.045 0.000 2.097 123 D HA -0.159 4.482 4.640 0.002 0.000 0.195 123 D C 2.122 178.362 176.300 -0.101 0.000 0.989 123 D CA 0.799 54.764 54.000 -0.059 0.000 0.827 123 D CB -0.262 40.506 40.800 -0.055 0.000 0.966 123 D HN 0.260 nan 8.370 nan 0.000 0.456 124 L N 1.118 122.233 121.223 -0.181 0.000 1.989 124 L HA -0.214 4.128 4.340 0.002 0.000 0.211 124 L C 2.578 179.309 176.870 -0.232 0.000 1.071 124 L CA 1.670 56.297 54.840 -0.354 0.000 0.749 124 L CB -0.578 41.016 42.059 -0.776 0.000 0.890 124 L HN 0.101 nan 8.230 nan 0.000 0.431 125 S N -0.852 114.768 115.700 -0.133 0.000 2.442 125 S HA -0.191 4.280 4.470 0.002 0.000 0.236 125 S C 1.643 176.245 174.600 0.003 0.000 1.007 125 S CA 0.917 59.127 58.200 0.017 0.000 0.965 125 S CB -0.333 62.912 63.200 0.075 0.000 0.773 125 S HN 0.396 nan 8.310 nan 0.000 0.504 126 K N 0.964 121.349 120.400 -0.025 0.000 2.417 126 K HA 0.140 4.461 4.320 0.002 0.000 0.196 126 K C 0.235 176.817 176.600 -0.029 0.000 1.023 126 K CA 0.041 56.316 56.287 -0.020 0.000 1.122 126 K CB 0.144 32.632 32.500 -0.020 0.000 0.850 126 K HN 0.726 nan 8.250 nan 0.000 0.521 127 Q N -2.018 117.755 119.800 -0.044 0.000 2.626 127 Q HA 0.249 4.590 4.340 0.002 0.000 0.300 127 Q C 0.129 176.075 176.000 -0.090 0.000 0.988 127 Q CA -0.895 54.878 55.803 -0.050 0.000 0.761 127 Q CB 1.044 29.759 28.738 -0.038 0.000 1.494 127 Q HN -0.034 nan 8.270 nan 0.000 0.439 128 T N -4.424 110.081 114.554 -0.082 0.000 3.087 128 T HA 0.177 4.528 4.350 0.002 0.000 0.283 128 T C 0.898 175.568 174.700 -0.050 0.000 0.956 128 T CA 0.420 62.446 62.100 -0.123 0.000 0.894 128 T CB 0.201 69.014 68.868 -0.090 0.000 1.160 128 T HN 0.522 nan 8.240 nan 0.000 0.532 129 E N 2.128 122.316 120.200 -0.021 0.000 2.110 129 E HA 0.086 4.437 4.350 0.002 0.000 0.193 129 E C 0.253 176.868 176.600 0.026 0.000 0.988 129 E CA 0.808 57.211 56.400 0.005 0.000 0.804 129 E CB -0.322 29.381 29.700 0.005 0.000 0.745 129 E HN 0.716 nan 8.360 nan 0.000 0.458 130 I N 1.482 122.068 120.570 0.027 0.000 2.307 130 I HA 0.325 4.496 4.170 0.002 0.000 0.289 130 I C 0.152 176.335 176.117 0.110 0.000 1.021 130 I CA -0.791 60.548 61.300 0.064 0.000 1.224 130 I CB 1.217 39.244 38.000 0.044 0.000 1.376 130 I HN 0.080 nan 8.210 nan 0.000 0.470 131 A N 7.080 129.981 122.820 0.134 0.000 2.327 131 A HA 0.628 4.949 4.320 0.002 0.000 0.255 131 A C -0.788 176.848 177.584 0.086 0.000 1.099 131 A CA 0.182 52.312 52.037 0.155 0.000 0.801 131 A CB 0.366 19.522 19.000 0.260 0.000 1.062 131 A HN 0.741 nan 8.150 nan 0.000 0.496 132 Y N -3.155 117.114 120.300 -0.052 0.000 2.565 132 Y HA 0.656 5.207 4.550 0.002 0.000 0.330 132 Y C -0.130 175.684 175.900 -0.144 0.000 1.150 132 Y CA -0.455 57.428 58.100 -0.361 0.000 1.055 132 Y CB 0.463 38.788 38.460 -0.226 0.000 1.337 132 Y HN 1.186 nan 8.280 nan 0.000 0.457 133 G N 0.275 109.071 108.800 -0.006 0.000 2.815 133 G HA2 0.728 4.689 3.960 0.002 0.000 0.305 133 G HA3 0.728 4.689 3.960 0.002 0.000 0.305 133 G C -1.154 173.922 174.900 0.294 0.000 1.277 133 G CA -0.387 44.774 45.100 0.101 0.000 0.795 133 G HN 1.358 nan 8.290 nan 0.000 0.528 134 T N -2.850 111.985 114.554 0.468 0.000 2.731 134 T HA 0.622 4.973 4.350 0.002 0.000 0.300 134 T C -1.109 173.959 174.700 0.614 0.000 1.283 134 T CA -0.595 61.771 62.100 0.443 0.000 1.005 134 T CB 1.425 70.481 68.868 0.315 0.000 1.420 134 T HN 1.106 nan 8.240 nan 0.000 0.503 135 L N 1.491 122.980 121.223 0.444 0.000 2.397 135 L HA 0.454 4.795 4.340 0.002 0.000 0.271 135 L C -0.240 176.775 176.870 0.242 0.000 1.148 135 L CA 0.139 55.205 54.840 0.377 0.000 0.825 135 L CB 0.141 42.386 42.059 0.310 0.000 1.117 135 L HN 0.632 nan 8.230 nan 0.000 0.456 136 D N 2.385 122.901 120.400 0.194 0.000 2.313 136 D HA 0.174 4.815 4.640 0.002 0.000 0.247 136 D C 0.329 176.687 176.300 0.096 0.000 1.094 136 D CA 0.495 54.538 54.000 0.073 0.000 0.925 136 D CB 1.233 42.070 40.800 0.062 0.000 1.188 136 D HN 0.734 nan 8.370 nan 0.000 0.430 137 S N -0.432 115.296 115.700 0.047 0.000 3.641 137 S HA -0.107 4.364 4.470 0.002 0.000 0.346 137 S C 0.374 175.055 174.600 0.134 0.000 1.074 137 S CA 0.611 58.859 58.200 0.080 0.000 1.026 137 S CB -1.379 61.882 63.200 0.102 0.000 0.908 137 S HN 0.766 nan 8.310 nan 0.000 0.479 138 G N 0.498 109.354 108.800 0.092 0.000 2.730 138 G HA2 0.655 4.617 3.960 0.002 0.000 0.289 138 G HA3 0.655 4.617 3.960 0.002 0.000 0.289 138 G C 0.606 175.525 174.900 0.031 0.000 1.341 138 G CA -0.001 45.134 45.100 0.058 0.000 0.932 138 G HN 0.659 nan 8.290 nan 0.000 0.481 139 S N -0.807 114.888 115.700 -0.009 0.000 2.382 139 S HA -0.148 4.323 4.470 0.002 0.000 0.228 139 S C 2.076 176.686 174.600 0.017 0.000 1.027 139 S CA 2.256 60.454 58.200 -0.004 0.000 0.991 139 S CB -0.633 62.539 63.200 -0.046 0.000 0.823 139 S HN 0.489 nan 8.310 nan 0.000 0.469 140 T N 2.209 116.772 114.554 0.015 0.000 2.708 140 T HA -0.067 4.285 4.350 0.002 0.000 0.266 140 T C 1.775 176.649 174.700 0.289 0.000 1.037 140 T CA 1.646 63.807 62.100 0.102 0.000 1.146 140 T CB -0.330 68.590 68.868 0.087 0.000 0.865 140 T HN 0.550 nan 8.240 nan 0.000 0.435 141 K N 0.700 121.231 120.400 0.217 0.000 2.097 141 K HA -0.167 4.154 4.320 0.002 0.000 0.206 141 K C 2.343 178.982 176.600 0.065 0.000 1.049 141 K CA 1.479 57.907 56.287 0.234 0.000 0.933 141 K CB -0.056 32.494 32.500 0.083 0.000 0.717 141 K HN 0.163 nan 8.250 nan 0.000 0.442 142 E N 0.196 120.395 120.200 -0.002 0.000 2.150 142 E HA -0.185 4.167 4.350 0.002 0.000 0.193 142 E C 1.612 178.125 176.600 -0.145 0.000 0.985 142 E CA 1.059 57.393 56.400 -0.111 0.000 0.814 142 E CB -0.353 29.316 29.700 -0.050 0.000 0.752 142 E HN 0.365 nan 8.360 nan 0.000 0.466 143 F N -0.209 119.620 119.950 -0.202 0.000 2.069 143 F HA -0.157 4.371 4.527 0.002 0.000 0.298 143 F C 1.621 177.187 175.800 -0.390 0.000 1.113 143 F CA 1.615 59.417 58.000 -0.330 0.000 1.214 143 F CB -0.441 38.276 39.000 -0.472 0.000 0.978 143 F HN 0.051 nan 8.300 nan 0.000 0.474 144 F N 0.293 120.157 119.950 -0.144 0.000 2.293 144 F HA -0.025 4.503 4.527 0.002 0.000 0.300 144 F C 2.624 178.043 175.800 -0.635 0.000 1.086 144 F CA 1.293 59.188 58.000 -0.175 0.000 1.375 144 F CB -0.687 38.472 39.000 0.266 0.000 1.045 144 F HN -0.091 nan 8.300 nan 0.000 0.516 145 R N 0.316 120.257 120.500 -0.931 0.000 2.115 145 R HA -0.038 4.303 4.340 0.002 0.000 0.226 145 R C 1.415 177.256 176.300 -0.766 0.000 1.100 145 R CA 0.848 55.989 56.100 -1.598 0.000 0.980 145 R CB 0.117 29.639 30.300 -1.297 0.000 0.875 145 R HN 0.041 nan 8.270 nan 0.000 0.445 146 R N -0.136 120.050 120.500 -0.523 0.000 2.393 146 R HA 0.149 4.490 4.340 0.002 0.000 0.244 146 R C 0.260 176.361 176.300 -0.332 0.000 0.920 146 R CA 0.005 55.896 56.100 -0.348 0.000 1.076 146 R CB 0.486 30.624 30.300 -0.271 0.000 1.119 146 R HN -0.043 nan 8.270 nan 0.000 0.524 147 S N 1.005 116.461 115.700 -0.406 0.000 2.499 147 S HA 0.184 4.655 4.470 0.002 0.000 0.275 147 S C 0.733 175.265 174.600 -0.113 0.000 1.257 147 S CA -0.297 57.707 58.200 -0.327 0.000 1.050 147 S CB 0.828 63.781 63.200 -0.412 0.000 0.937 147 S HN 0.114 nan 8.310 nan 0.000 0.490 148 K N 3.992 124.343 120.400 -0.083 0.000 2.372 148 K HA 0.283 4.604 4.320 0.002 0.000 0.200 148 K C -0.169 176.416 176.600 -0.025 0.000 1.022 148 K CA 0.000 56.268 56.287 -0.033 0.000 1.125 148 K CB 0.129 32.608 32.500 -0.036 0.000 0.855 148 K HN 0.626 nan 8.250 nan 0.000 0.524 149 I N 1.248 121.800 120.570 -0.030 0.000 2.496 149 I HA -0.028 4.143 4.170 0.002 0.000 0.285 149 I C 1.651 177.706 176.117 -0.103 0.000 1.080 149 I CA -0.325 60.918 61.300 -0.096 0.000 1.404 149 I CB 1.304 39.194 38.000 -0.183 0.000 1.403 149 I HN 0.108 nan 8.210 nan 0.000 0.539 150 A N 6.609 129.364 122.820 -0.109 0.000 1.870 150 A HA -0.188 4.133 4.320 0.002 0.000 0.219 150 A C 2.175 179.729 177.584 -0.051 0.000 1.224 150 A CA 2.341 54.341 52.037 -0.061 0.000 0.650 150 A CB -0.918 18.044 19.000 -0.065 0.000 0.836 150 A HN 0.633 nan 8.150 nan 0.000 0.454 151 V N -0.766 119.044 119.914 -0.173 0.000 2.231 151 V HA -0.300 3.821 4.120 0.002 0.000 0.248 151 V C 2.411 178.591 176.094 0.143 0.000 1.054 151 V CA 2.442 64.678 62.300 -0.105 0.000 1.015 151 V CB -1.281 30.372 31.823 -0.283 0.000 0.638 151 V HN 0.548 nan 8.190 nan 0.000 0.444 152 F N 0.520 120.600 119.950 0.215 0.000 2.171 152 F HA -0.146 4.382 4.527 0.002 0.000 0.300 152 F C 2.441 178.456 175.800 0.359 0.000 1.090 152 F CA 1.168 59.382 58.000 0.355 0.000 1.293 152 F CB -1.286 37.820 39.000 0.177 0.000 1.013 152 F HN 0.278 nan 8.300 nan 0.000 0.486 153 D N 0.814 121.428 120.400 0.355 0.000 2.104 153 D HA -0.232 4.409 4.640 0.002 0.000 0.194 153 D C 2.239 178.748 176.300 0.348 0.000 0.994 153 D CA 1.433 55.617 54.000 0.306 0.000 0.830 153 D CB -0.110 40.788 40.800 0.164 0.000 0.959 153 D HN 0.301 nan 8.370 nan 0.000 0.452 154 K N -0.229 120.331 120.400 0.266 0.000 2.097 154 K HA -0.118 4.203 4.320 0.002 0.000 0.206 154 K C 2.470 179.259 176.600 0.315 0.000 1.049 154 K CA 0.829 57.256 56.287 0.234 0.000 0.933 154 K CB -0.030 32.566 32.500 0.160 0.000 0.717 154 K HN 0.174 nan 8.250 nan 0.000 0.442 155 M N -0.339 119.512 119.600 0.419 0.000 2.132 155 M HA -0.187 4.294 4.480 0.002 0.000 0.263 155 M C 2.074 178.661 176.300 0.478 0.000 1.065 155 M CA 1.490 57.100 55.300 0.516 0.000 1.122 155 M CB -0.420 32.513 32.600 0.556 0.000 1.365 155 M HN 0.422 nan 8.290 nan 0.000 0.411 156 W N 1.126 122.617 121.300 0.317 0.000 2.381 156 W HA -0.160 4.501 4.660 0.002 0.000 0.301 156 W C 1.601 178.215 176.519 0.159 0.000 1.205 156 W CA 1.647 59.136 57.345 0.241 0.000 1.285 156 W CB -0.385 29.242 29.460 0.278 0.000 1.133 156 W HN 0.146 nan 8.180 nan 0.000 0.521 157 T N 0.684 115.279 114.554 0.068 0.000 2.720 157 T HA -0.321 4.030 4.350 0.002 0.000 0.268 157 T C 1.350 175.962 174.700 -0.146 0.000 1.037 157 T CA 2.155 64.201 62.100 -0.089 0.000 1.144 157 T CB -0.865 68.048 68.868 0.075 0.000 0.864 157 T HN 0.412 nan 8.240 nan 0.000 0.444 158 Y N 1.291 121.509 120.300 -0.137 0.000 2.184 158 Y HA 0.006 4.557 4.550 0.002 0.000 0.290 158 Y C 2.270 177.981 175.900 -0.315 0.000 1.129 158 Y CA 1.093 59.079 58.100 -0.189 0.000 1.144 158 Y CB -0.499 37.871 38.460 -0.149 0.000 0.995 158 Y HN 0.089 nan 8.280 nan 0.000 0.513 159 M N 0.871 120.006 119.600 -0.775 0.000 2.065 159 M HA -0.234 4.247 4.480 0.002 0.000 0.259 159 M C 2.347 178.198 176.300 -0.748 0.000 1.069 159 M CA 2.503 57.248 55.300 -0.925 0.000 1.110 159 M CB -0.449 31.903 32.600 -0.413 0.000 1.328 159 M HN 0.358 nan 8.290 nan 0.000 0.405 160 R N -0.697 119.369 120.500 -0.723 0.000 2.249 160 R HA -0.039 4.302 4.340 0.002 0.000 0.230 160 R C 1.278 177.363 176.300 -0.358 0.000 1.121 160 R CA 1.677 57.439 56.100 -0.564 0.000 0.997 160 R CB -0.485 29.206 30.300 -1.015 0.000 0.867 160 R HN 0.155 nan 8.270 nan 0.000 0.465 161 S N -0.089 115.363 115.700 -0.414 0.000 2.540 161 S HA 0.348 4.819 4.470 0.002 0.000 0.222 161 S C 0.490 174.903 174.600 -0.310 0.000 1.008 161 S CA -0.120 57.909 58.200 -0.285 0.000 0.939 161 S CB 0.904 63.976 63.200 -0.215 0.000 0.865 161 S HN 0.527 nan 8.310 nan 0.000 0.499 162 A N 2.262 124.777 122.820 -0.508 0.000 2.507 162 A HA 0.371 4.692 4.320 0.002 0.000 0.235 162 A C 0.130 177.548 177.584 -0.278 0.000 1.070 162 A CA 0.399 52.145 52.037 -0.485 0.000 0.768 162 A CB 0.216 18.726 19.000 -0.817 0.000 1.011 162 A HN 0.207 nan 8.150 nan 0.000 0.502 163 E N 1.374 121.469 120.200 -0.175 0.000 2.278 163 E HA 0.449 4.800 4.350 0.002 0.000 0.272 163 E C -2.550 174.005 176.600 -0.074 0.000 0.890 163 E CA -1.324 55.009 56.400 -0.111 0.000 0.770 163 E CB 0.856 30.509 29.700 -0.078 0.000 1.212 163 E HN 0.586 nan 8.360 nan 0.000 0.415 164 P HA 0.125 nan 4.420 nan 0.000 0.272 164 P C -0.125 177.104 177.300 -0.118 0.000 1.240 164 P CA -0.461 62.593 63.100 -0.077 0.000 0.791 164 P CB 0.534 32.197 31.700 -0.062 0.000 0.978 165 S N -0.044 115.592 115.700 -0.106 0.000 2.573 165 S HA -0.003 4.468 4.470 0.002 0.000 0.297 165 S C 1.016 175.493 174.600 -0.205 0.000 1.280 165 S CA -0.158 57.955 58.200 -0.146 0.000 1.061 165 S CB -0.109 63.086 63.200 -0.008 0.000 0.812 165 S HN 0.337 nan 8.310 nan 0.000 0.500 166 V N 3.258 122.916 119.914 -0.427 0.000 3.647 166 V HA 0.440 4.561 4.120 0.002 0.000 0.279 166 V C 0.064 176.023 176.094 -0.225 0.000 1.314 166 V CA -0.230 61.898 62.300 -0.287 0.000 1.125 166 V CB -1.118 30.474 31.823 -0.385 0.000 0.907 166 V HN 0.599 nan 8.190 nan 0.000 0.434 167 F N 1.799 121.800 119.950 0.085 0.000 2.379 167 F HA 0.710 5.238 4.527 0.002 0.000 0.332 167 F C 0.311 176.171 175.800 0.099 0.000 1.096 167 F CA -1.043 57.034 58.000 0.129 0.000 1.105 167 F CB 1.554 40.613 39.000 0.098 0.000 1.189 167 F HN 0.039 nan 8.300 nan 0.000 0.515 168 V N 0.766 120.889 119.914 0.348 0.000 2.864 168 V HA 0.585 4.706 4.120 0.002 0.000 0.314 168 V C 0.604 176.812 176.094 0.190 0.000 1.073 168 V CA -1.048 61.362 62.300 0.184 0.000 0.956 168 V CB 1.983 33.853 31.823 0.079 0.000 1.023 168 V HN 0.852 nan 8.190 nan 0.000 0.435 169 R N 0.862 121.435 120.500 0.122 0.000 2.161 169 R HA 0.147 4.488 4.340 0.002 0.000 0.213 169 R C 0.758 177.138 176.300 0.133 0.000 1.055 169 R CA 1.412 57.582 56.100 0.117 0.000 0.996 169 R CB 0.160 30.505 30.300 0.075 0.000 0.901 169 R HN 1.030 nan 8.270 nan 0.000 0.456 170 T N -4.990 109.637 114.554 0.123 0.000 2.883 170 T HA 0.235 4.587 4.350 0.002 0.000 0.296 170 T C 0.673 175.469 174.700 0.159 0.000 1.117 170 T CA -0.775 61.411 62.100 0.143 0.000 1.006 170 T CB 1.894 70.815 68.868 0.089 0.000 1.191 170 T HN -0.138 nan 8.240 nan 0.000 0.508 171 T N 1.131 115.815 114.554 0.217 0.000 2.821 171 T HA 0.008 4.359 4.350 0.002 0.000 0.267 171 T C 2.393 177.158 174.700 0.107 0.000 1.046 171 T CA 1.518 63.769 62.100 0.252 0.000 1.139 171 T CB -0.807 68.246 68.868 0.309 0.000 0.871 171 T HN 0.840 nan 8.240 nan 0.000 0.454 172 A N 1.444 124.318 122.820 0.090 0.000 1.908 172 A HA -0.195 4.126 4.320 0.002 0.000 0.218 172 A C 2.200 179.773 177.584 -0.018 0.000 1.181 172 A CA 2.025 54.090 52.037 0.047 0.000 0.627 172 A CB -0.640 18.389 19.000 0.048 0.000 0.818 172 A HN 0.615 nan 8.150 nan 0.000 0.445 173 E N -0.734 119.445 120.200 -0.036 0.000 2.110 173 E HA -0.110 4.241 4.350 0.002 0.000 0.193 173 E C 2.064 178.543 176.600 -0.201 0.000 0.988 173 E CA 0.957 57.306 56.400 -0.085 0.000 0.804 173 E CB -0.389 29.281 29.700 -0.049 0.000 0.745 173 E HN 0.537 nan 8.360 nan 0.000 0.458 174 G N 0.300 108.887 108.800 -0.354 0.000 2.402 174 G HA2 -0.211 3.750 3.960 0.002 0.000 0.216 174 G HA3 -0.211 3.750 3.960 0.002 0.000 0.216 174 G C 1.630 176.229 174.900 -0.503 0.000 1.162 174 G CA 0.811 45.408 45.100 -0.839 0.000 0.777 174 G HN 0.217 nan 8.290 nan 0.000 0.539 175 V N 1.465 121.233 119.914 -0.243 0.000 2.358 175 V HA -0.092 4.029 4.120 0.002 0.000 0.246 175 V C 3.306 179.387 176.094 -0.021 0.000 1.047 175 V CA 1.921 64.203 62.300 -0.030 0.000 1.035 175 V CB -0.716 31.138 31.823 0.052 0.000 0.658 175 V HN 0.459 nan 8.190 nan 0.000 0.452 176 A N -0.046 122.742 122.820 -0.053 0.000 1.933 176 A HA -0.251 4.070 4.320 0.002 0.000 0.218 176 A C 2.389 179.937 177.584 -0.060 0.000 1.175 176 A CA 2.019 54.031 52.037 -0.042 0.000 0.628 176 A CB -0.542 18.430 19.000 -0.047 0.000 0.814 176 A HN 0.495 nan 8.150 nan 0.000 0.444 177 R N -0.492 119.934 120.500 -0.124 0.000 2.092 177 R HA -0.058 4.283 4.340 0.002 0.000 0.231 177 R C 1.847 178.131 176.300 -0.026 0.000 1.119 177 R CA 1.516 57.501 56.100 -0.191 0.000 0.970 177 R CB -0.303 29.703 30.300 -0.492 0.000 0.864 177 R HN 0.304 nan 8.270 nan 0.000 0.440 178 V N 0.877 120.859 119.914 0.114 0.000 2.307 178 V HA -0.206 3.915 4.120 0.002 0.000 0.245 178 V C 2.313 178.478 176.094 0.119 0.000 1.045 178 V CA 1.915 64.351 62.300 0.226 0.000 1.024 178 V CB -0.472 31.485 31.823 0.223 0.000 0.651 178 V HN 0.364 nan 8.190 nan 0.000 0.449 179 R N -0.070 120.472 120.500 0.069 0.000 2.115 179 R HA -0.097 4.244 4.340 0.002 0.000 0.230 179 R C 2.222 178.542 176.300 0.032 0.000 1.111 179 R CA 1.147 57.275 56.100 0.047 0.000 0.976 179 R CB -0.176 30.143 30.300 0.032 0.000 0.870 179 R HN 0.486 nan 8.270 nan 0.000 0.445 180 K N -0.503 119.907 120.400 0.017 0.000 2.356 180 K HA 0.123 4.444 4.320 0.002 0.000 0.195 180 K C 1.207 177.815 176.600 0.014 0.000 1.037 180 K CA 0.351 56.641 56.287 0.005 0.000 1.014 180 K CB 0.606 33.095 32.500 -0.018 0.000 0.815 180 K HN -0.066 nan 8.250 nan 0.000 0.507 181 S N 1.343 117.063 115.700 0.034 0.000 2.701 181 S HA 0.061 4.533 4.470 0.002 0.000 0.220 181 S C -0.073 174.565 174.600 0.062 0.000 0.954 181 S CA 0.219 58.450 58.200 0.052 0.000 0.936 181 S CB -0.156 63.103 63.200 0.099 0.000 0.777 181 S HN 0.230 nan 8.310 nan 0.000 0.518 182 K N 0.030 120.460 120.400 0.050 0.000 3.020 182 K HA -0.256 4.065 4.320 0.002 0.000 0.266 182 K C 0.879 177.511 176.600 0.053 0.000 1.067 182 K CA 0.404 56.718 56.287 0.044 0.000 0.780 182 K CB -2.102 30.417 32.500 0.033 0.000 1.220 182 K HN 0.636 nan 8.250 nan 0.000 0.483 183 G N -0.232 108.611 108.800 0.072 0.000 2.176 183 G HA2 -0.256 3.705 3.960 0.002 0.000 0.232 183 G HA3 -0.256 3.705 3.960 0.002 0.000 0.232 183 G C 0.502 175.451 174.900 0.082 0.000 0.986 183 G CA 0.280 45.422 45.100 0.071 0.000 0.643 183 G HN 0.139 nan 8.290 nan 0.000 0.522 184 K N -0.539 119.923 120.400 0.103 0.000 2.417 184 K HA 0.325 4.646 4.320 0.002 0.000 0.196 184 K C -0.162 176.554 176.600 0.194 0.000 1.023 184 K CA -0.140 56.216 56.287 0.115 0.000 1.122 184 K CB 0.132 32.688 32.500 0.094 0.000 0.850 184 K HN 0.586 nan 8.250 nan 0.000 0.521 185 Y N -0.151 120.189 120.300 0.067 0.000 2.470 185 Y HA 0.501 5.052 4.550 0.002 0.000 0.341 185 Y C -1.535 174.439 175.900 0.123 0.000 1.021 185 Y CA -1.313 56.844 58.100 0.096 0.000 1.025 185 Y CB 1.693 40.192 38.460 0.065 0.000 1.266 185 Y HN -0.047 nan 8.280 nan 0.000 0.448 186 A N 4.765 127.322 122.820 -0.437 0.000 2.386 186 A HA 0.628 4.949 4.320 0.002 0.000 0.311 186 A C -2.503 174.891 177.584 -0.317 0.000 1.068 186 A CA -0.579 51.334 52.037 -0.208 0.000 0.743 186 A CB 0.913 19.847 19.000 -0.110 0.000 1.258 186 A HN 0.681 nan 8.150 nan 0.000 0.429 187 Y N 2.178 122.390 120.300 -0.147 0.000 2.335 187 Y HA 0.597 5.148 4.550 0.002 0.000 0.338 187 Y C -0.894 175.029 175.900 0.038 0.000 0.977 187 Y CA -1.185 56.908 58.100 -0.012 0.000 1.114 187 Y CB 1.288 39.861 38.460 0.189 0.000 1.182 187 Y HN 0.559 nan 8.280 nan 0.000 0.463 188 L N 8.102 129.151 121.223 -0.290 0.000 2.261 188 L HA 0.388 4.729 4.340 0.002 0.000 0.289 188 L C -1.109 175.477 176.870 -0.473 0.000 1.059 188 L CA -0.554 54.134 54.840 -0.255 0.000 0.816 188 L CB 0.138 42.148 42.059 -0.081 0.000 1.191 188 L HN 0.532 nan 8.230 nan 0.000 0.431 189 L N 0.547 121.569 121.223 -0.334 0.000 2.502 189 L HA 0.577 4.918 4.340 0.002 0.000 0.253 189 L C -0.480 176.328 176.870 -0.104 0.000 1.070 189 L CA -1.293 53.392 54.840 -0.259 0.000 0.871 189 L CB 0.869 42.772 42.059 -0.259 0.000 1.487 189 L HN 0.287 nan 8.230 nan 0.000 0.408 190 E N 0.268 120.435 120.200 -0.053 0.000 2.376 190 E HA 0.160 4.511 4.350 0.002 0.000 0.266 190 E C 0.711 177.329 176.600 0.030 0.000 1.009 190 E CA 0.503 56.881 56.400 -0.037 0.000 0.902 190 E CB 0.842 30.546 29.700 0.006 0.000 0.972 190 E HN 0.784 nan 8.360 nan 0.000 0.439 191 S N 2.249 117.939 115.700 -0.017 0.000 2.400 191 S HA -0.308 4.163 4.470 0.002 0.000 0.234 191 S C 1.953 176.624 174.600 0.119 0.000 1.049 191 S CA 2.039 60.255 58.200 0.028 0.000 1.039 191 S CB -0.976 62.205 63.200 -0.032 0.000 0.856 191 S HN 0.739 nan 8.310 nan 0.000 0.465 192 T N 1.098 115.732 114.554 0.133 0.000 2.652 192 T HA -0.092 4.259 4.350 0.002 0.000 0.267 192 T C 1.892 176.913 174.700 0.536 0.000 1.039 192 T CA 1.683 63.956 62.100 0.287 0.000 1.153 192 T CB -0.738 68.348 68.868 0.363 0.000 0.863 192 T HN 0.447 nan 8.240 nan 0.000 0.428 193 M N 1.383 121.248 119.600 0.442 0.000 2.175 193 M HA 0.022 4.503 4.480 0.002 0.000 0.264 193 M C 2.540 179.062 176.300 0.371 0.000 1.063 193 M CA 1.239 56.793 55.300 0.423 0.000 1.119 193 M CB -0.576 32.233 32.600 0.348 0.000 1.377 193 M HN 0.220 nan 8.290 nan 0.000 0.415 194 N N 1.123 119.992 118.700 0.281 0.000 2.120 194 N HA -0.188 4.553 4.740 0.002 0.000 0.188 194 N C 1.516 177.169 175.510 0.238 0.000 1.024 194 N CA 1.769 54.953 53.050 0.223 0.000 0.852 194 N CB -0.078 38.498 38.487 0.148 0.000 1.003 194 N HN 0.568 nan 8.380 nan 0.000 0.424 195 E N -1.457 118.918 120.200 0.292 0.000 2.152 195 E HA -0.214 4.137 4.350 0.002 0.000 0.192 195 E C 1.834 178.667 176.600 0.388 0.000 0.983 195 E CA 0.724 57.320 56.400 0.327 0.000 0.818 195 E CB -0.696 29.214 29.700 0.350 0.000 0.758 195 E HN 0.509 nan 8.360 nan 0.000 0.467 196 Y N 2.245 122.734 120.300 0.316 0.000 2.163 196 Y HA -0.139 4.412 4.550 0.002 0.000 0.288 196 Y C 2.114 178.032 175.900 0.030 0.000 1.136 196 Y CA 1.302 59.432 58.100 0.049 0.000 1.147 196 Y CB -0.045 38.271 38.460 -0.240 0.000 0.987 196 Y HN -0.061 nan 8.280 nan 0.000 0.509 197 I N 0.813 121.398 120.570 0.024 0.000 2.394 197 I HA -0.241 3.930 4.170 0.002 0.000 0.251 197 I C 2.320 178.407 176.117 -0.050 0.000 1.136 197 I CA 1.506 62.770 61.300 -0.061 0.000 1.425 197 I CB -1.385 36.681 38.000 0.110 0.000 1.079 197 I HN 0.414 nan 8.210 nan 0.000 0.425 198 E N 0.605 120.826 120.200 0.035 0.000 2.265 198 E HA -0.203 4.148 4.350 0.002 0.000 0.196 198 E C 1.473 178.084 176.600 0.018 0.000 0.996 198 E CA 0.778 57.208 56.400 0.051 0.000 0.832 198 E CB 0.282 30.043 29.700 0.102 0.000 0.756 198 E HN 0.438 nan 8.360 nan 0.000 0.491 199 Q N 0.145 119.925 119.800 -0.034 0.000 2.319 199 Q HA 0.099 4.440 4.340 0.002 0.000 0.202 199 Q C -0.203 175.714 176.000 -0.138 0.000 0.896 199 Q CA 0.190 55.968 55.803 -0.042 0.000 0.942 199 Q CB 0.680 29.430 28.738 0.019 0.000 1.083 199 Q HN 0.029 nan 8.270 nan 0.000 0.510 200 R N 0.922 121.303 120.500 -0.198 0.000 2.604 200 R HA 0.401 4.743 4.340 0.002 0.000 0.287 200 R C 0.188 176.438 176.300 -0.084 0.000 0.970 200 R CA -0.559 55.428 56.100 -0.188 0.000 0.946 200 R CB 1.125 31.256 30.300 -0.282 0.000 1.127 200 R HN -0.050 nan 8.270 nan 0.000 0.473 201 K N 2.601 122.968 120.400 -0.055 0.000 2.319 201 K HA 0.080 4.401 4.320 0.002 0.000 0.265 201 K C -1.366 175.225 176.600 -0.016 0.000 1.000 201 K CA -1.060 55.213 56.287 -0.024 0.000 0.943 201 K CB 0.410 32.902 32.500 -0.013 0.000 0.950 201 K HN 0.344 nan 8.250 nan 0.000 0.485 202 P HA 0.067 nan 4.420 nan 0.000 0.258 202 P C -0.762 176.540 177.300 0.004 0.000 1.403 202 P CA -0.000 63.101 63.100 0.002 0.000 0.826 202 P CB -0.506 31.198 31.700 0.007 0.000 1.414 203 c N 1.263 119.862 118.600 -0.001 0.000 4.056 203 c HA -0.110 4.462 4.570 0.002 0.000 0.302 203 c C 1.125 175.225 174.090 0.016 0.000 1.356 203 c CA 0.911 57.243 56.329 0.005 0.000 2.074 203 c CB -3.071 39.443 42.510 0.007 0.000 1.328 203 c HN 0.535 nan 8.230 nan 0.000 0.684 204 D N -0.679 119.733 120.400 0.021 0.000 2.469 204 D HA 0.157 4.798 4.640 0.002 0.000 0.215 204 D C 0.534 176.858 176.300 0.040 0.000 1.154 204 D CA 0.782 54.799 54.000 0.028 0.000 0.832 204 D CB 0.128 40.944 40.800 0.027 0.000 1.008 204 D HN 0.696 nan 8.370 nan 0.000 0.506 205 T N -1.685 112.896 114.554 0.045 0.000 2.926 205 T HA 0.757 5.108 4.350 0.002 0.000 0.289 205 T C 0.037 174.774 174.700 0.061 0.000 1.054 205 T CA -0.915 61.222 62.100 0.062 0.000 1.015 205 T CB 2.330 71.247 68.868 0.081 0.000 1.167 205 T HN 0.263 nan 8.240 nan 0.000 0.526 206 M N -0.604 119.036 119.600 0.067 0.000 2.643 206 M HA 0.561 5.042 4.480 0.002 0.000 0.276 206 M C -1.635 174.703 176.300 0.064 0.000 1.200 206 M CA -1.085 54.253 55.300 0.064 0.000 0.863 206 M CB 2.156 34.785 32.600 0.048 0.000 1.711 206 M HN 0.699 nan 8.290 nan 0.000 0.492 207 K N 2.186 122.624 120.400 0.063 0.000 2.205 207 K HA 0.689 5.011 4.320 0.002 0.000 0.279 207 K C -1.125 175.495 176.600 0.033 0.000 1.027 207 K CA -0.624 55.694 56.287 0.053 0.000 0.932 207 K CB 1.256 33.792 32.500 0.059 0.000 1.032 207 K HN 0.691 nan 8.250 nan 0.000 0.466 208 V N 0.417 120.344 119.914 0.021 0.000 2.823 208 V HA 0.867 4.989 4.120 0.002 0.000 0.312 208 V C 0.110 176.208 176.094 0.006 0.000 1.072 208 V CA -0.053 62.254 62.300 0.011 0.000 0.937 208 V CB 0.738 32.564 31.823 0.005 0.000 1.013 208 V HN 1.093 nan 8.190 nan 0.000 0.430 209 G N 1.938 110.741 108.800 0.005 0.000 2.828 209 G HA2 0.358 4.319 3.960 0.002 0.000 0.463 209 G HA3 0.358 4.319 3.960 0.002 0.000 0.463 209 G C 0.151 175.053 174.900 0.003 0.000 1.394 209 G CA -0.059 45.044 45.100 0.006 0.000 0.862 209 G HN 2.111 nan 8.290 nan 0.000 0.540 210 G N -0.485 108.318 108.800 0.005 0.000 2.488 210 G HA2 0.564 4.525 3.960 0.002 0.000 0.318 210 G HA3 0.564 4.525 3.960 0.002 0.000 0.318 210 G C 0.102 174.992 174.900 -0.018 0.000 1.188 210 G CA -0.237 44.859 45.100 -0.006 0.000 0.944 210 G HN 0.870 nan 8.290 nan 0.000 0.495 211 N N -0.308 118.365 118.700 -0.046 0.000 2.395 211 N HA -0.004 4.737 4.740 0.002 0.000 0.246 211 N C 1.436 176.892 175.510 -0.091 0.000 1.246 211 N CA -0.143 52.852 53.050 -0.092 0.000 0.879 211 N CB 1.121 39.535 38.487 -0.121 0.000 1.098 211 N HN 0.337 nan 8.380 nan 0.000 0.444 212 L N -0.169 120.946 121.223 -0.181 0.000 2.509 212 L HA 0.077 4.418 4.340 0.002 0.000 0.222 212 L C 0.278 176.998 176.870 -0.250 0.000 1.123 212 L CA 0.507 55.232 54.840 -0.192 0.000 0.856 212 L CB -0.435 41.324 42.059 -0.501 0.000 0.985 212 L HN 0.618 nan 8.230 nan 0.000 0.456 213 D N -2.334 117.870 120.400 -0.327 0.000 2.713 213 D HA 0.262 4.903 4.640 0.002 0.000 0.306 213 D C -0.993 175.166 176.300 -0.235 0.000 1.299 213 D CA -0.530 53.305 54.000 -0.275 0.000 0.823 213 D CB 1.370 41.891 40.800 -0.464 0.000 1.353 213 D HN -0.266 nan 8.370 nan 0.000 0.447 214 S N -0.778 114.808 115.700 -0.190 0.000 2.647 214 S HA 0.685 5.156 4.470 0.002 0.000 0.300 214 S C -0.521 173.962 174.600 -0.194 0.000 1.129 214 S CA -0.927 57.164 58.200 -0.182 0.000 1.029 214 S CB 1.406 64.528 63.200 -0.130 0.000 1.007 214 S HN 0.667 nan 8.310 nan 0.000 0.484 215 K N 0.987 121.241 120.400 -0.243 0.000 2.308 215 K HA 0.876 5.197 4.320 0.002 0.000 0.268 215 K C -0.460 175.943 176.600 -0.329 0.000 0.992 215 K CA -1.257 54.877 56.287 -0.256 0.000 0.836 215 K CB 0.886 33.232 32.500 -0.257 0.000 1.507 215 K HN 0.630 nan 8.250 nan 0.000 0.394 216 G N -0.453 108.134 108.800 -0.355 0.000 2.682 216 G HA2 0.551 4.512 3.960 0.002 0.000 0.290 216 G HA3 0.551 4.512 3.960 0.002 0.000 0.290 216 G C -2.024 172.624 174.900 -0.421 0.000 1.425 216 G CA -0.626 44.204 45.100 -0.449 0.000 0.807 216 G HN 0.287 nan 8.290 nan 0.000 0.482 217 Y N -0.375 119.622 120.300 -0.506 0.000 2.334 217 Y HA 0.712 5.263 4.550 0.001 0.000 0.328 217 Y C 0.857 176.397 175.900 -0.600 0.000 1.130 217 Y CA -0.996 56.735 58.100 -0.615 0.000 1.163 217 Y CB 2.080 39.982 38.460 -0.930 0.000 1.207 217 Y HN 0.738 nan 8.280 nan 0.000 0.471 218 G N 2.611 111.411 108.800 0.001 0.000 2.612 218 G HA2 0.561 4.522 3.960 0.002 0.000 0.298 218 G HA3 0.561 4.522 3.960 0.002 0.000 0.298 218 G C -1.380 173.862 174.900 0.570 0.000 1.336 218 G CA -0.843 44.438 45.100 0.301 0.000 0.953 218 G HN 0.356 nan 8.290 nan 0.000 0.482 219 I N 1.205 122.080 120.570 0.508 0.000 2.588 219 I HA 0.411 4.582 4.170 0.002 0.000 0.283 219 I C 0.855 177.080 176.117 0.181 0.000 1.119 219 I CA -0.410 61.070 61.300 0.301 0.000 1.419 219 I CB 0.786 38.885 38.000 0.166 0.000 1.394 219 I HN 0.543 nan 8.210 nan 0.000 0.562 220 A N 5.575 128.404 122.820 0.015 0.000 2.355 220 A HA 0.873 5.194 4.320 0.002 0.000 0.324 220 A C -0.020 177.432 177.584 -0.221 0.000 1.117 220 A CA -0.378 51.495 52.037 -0.273 0.000 0.785 220 A CB 1.410 20.076 19.000 -0.556 0.000 1.254 220 A HN 0.791 nan 8.150 nan 0.000 0.453 221 T N -0.625 113.770 114.554 -0.265 0.000 2.883 221 T HA 0.771 5.122 4.350 0.002 0.000 0.296 221 T C -3.217 171.344 174.700 -0.231 0.000 1.117 221 T CA -2.066 59.915 62.100 -0.199 0.000 1.006 221 T CB 1.472 70.258 68.868 -0.136 0.000 1.191 221 T HN 0.306 nan 8.240 nan 0.000 0.508 222 P HA 0.231 nan 4.420 nan 0.000 0.271 222 P C -0.343 176.855 177.300 -0.169 0.000 1.218 222 P CA -0.525 62.458 63.100 -0.194 0.000 0.780 222 P CB 0.385 31.992 31.700 -0.155 0.000 0.901 223 K N 1.601 121.897 120.400 -0.173 0.000 2.448 223 K HA 0.214 4.535 4.320 0.002 0.000 0.278 223 K C 1.133 177.674 176.600 -0.099 0.000 1.009 223 K CA 1.131 57.339 56.287 -0.133 0.000 0.995 223 K CB -0.392 32.030 32.500 -0.129 0.000 0.917 223 K HN 0.870 nan 8.250 nan 0.000 0.481 224 G N 1.688 110.442 108.800 -0.078 0.000 2.147 224 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 224 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 224 G C 0.051 174.915 174.900 -0.060 0.000 1.005 224 G CA 0.453 45.517 45.100 -0.059 0.000 0.713 224 G HN 0.562 nan 8.290 nan 0.000 0.515 225 S N -0.177 115.481 115.700 -0.070 0.000 2.537 225 S HA 0.597 5.068 4.470 0.002 0.000 0.275 225 S C 1.805 176.375 174.600 -0.050 0.000 1.272 225 S CA 0.708 58.867 58.200 -0.069 0.000 1.050 225 S CB 1.075 64.222 63.200 -0.088 0.000 0.961 225 S HN 1.283 nan 8.310 nan 0.000 0.496 226 S N 4.929 120.603 115.700 -0.044 0.000 2.489 226 S HA 0.037 4.508 4.470 0.002 0.000 0.228 226 S C 1.648 176.237 174.600 -0.019 0.000 0.995 226 S CA 0.248 58.431 58.200 -0.027 0.000 0.934 226 S CB -0.435 62.751 63.200 -0.022 0.000 0.771 226 S HN 0.723 nan 8.310 nan 0.000 0.522 227 L N 1.339 122.541 121.223 -0.036 0.000 2.179 227 L HA 0.103 4.444 4.340 0.002 0.000 0.208 227 L C 2.868 179.736 176.870 -0.003 0.000 1.096 227 L CA 0.752 55.579 54.840 -0.020 0.000 0.779 227 L CB -1.309 40.709 42.059 -0.069 0.000 0.922 227 L HN 0.494 nan 8.230 nan 0.000 0.443 228 G N 0.848 109.635 108.800 -0.023 0.000 2.764 228 G HA2 -0.407 3.554 3.960 0.002 0.000 0.219 228 G HA3 -0.407 3.554 3.960 0.002 0.000 0.219 228 G C 1.196 176.102 174.900 0.010 0.000 1.259 228 G CA 1.608 46.700 45.100 -0.015 0.000 0.793 228 G HN 0.354 nan 8.290 nan 0.000 0.633 229 N N 1.116 119.822 118.700 0.009 0.000 2.061 229 N HA -0.048 4.694 4.740 0.002 0.000 0.193 229 N C 2.427 177.953 175.510 0.027 0.000 1.030 229 N CA 1.832 54.892 53.050 0.017 0.000 0.856 229 N CB -0.452 38.042 38.487 0.012 0.000 1.023 229 N HN 0.421 nan 8.380 nan 0.000 0.424 230 A N 0.170 123.009 122.820 0.032 0.000 1.877 230 A HA -0.087 4.234 4.320 0.002 0.000 0.216 230 A C 2.360 179.973 177.584 0.049 0.000 1.186 230 A CA 1.347 53.410 52.037 0.044 0.000 0.620 230 A CB -0.841 18.195 19.000 0.059 0.000 0.822 230 A HN 0.131 nan 8.150 nan 0.000 0.443 231 V N 0.934 120.883 119.914 0.058 0.000 2.515 231 V HA -0.232 3.889 4.120 0.002 0.000 0.250 231 V C 2.422 178.542 176.094 0.044 0.000 1.058 231 V CA 2.197 64.532 62.300 0.058 0.000 1.064 231 V CB -1.103 30.762 31.823 0.069 0.000 0.675 231 V HN 0.788 nan 8.190 nan 0.000 0.461 232 N N 0.613 119.341 118.700 0.047 0.000 2.120 232 N HA -0.163 4.578 4.740 0.002 0.000 0.188 232 N C 1.647 177.180 175.510 0.038 0.000 1.024 232 N CA 1.761 54.843 53.050 0.053 0.000 0.852 232 N CB -0.305 38.212 38.487 0.051 0.000 1.003 232 N HN 0.461 nan 8.380 nan 0.000 0.424 233 L N -0.469 120.771 121.223 0.027 0.000 2.141 233 L HA 0.006 4.347 4.340 0.002 0.000 0.209 233 L C 2.455 179.324 176.870 -0.002 0.000 1.094 233 L CA 1.037 55.887 54.840 0.016 0.000 0.763 233 L CB -0.625 41.444 42.059 0.017 0.000 0.908 233 L HN 0.235 nan 8.230 nan 0.000 0.437 234 A N -0.192 122.623 122.820 -0.009 0.000 1.930 234 A HA -0.110 4.211 4.320 0.002 0.000 0.217 234 A C 2.333 179.867 177.584 -0.084 0.000 1.175 234 A CA 1.527 53.527 52.037 -0.061 0.000 0.627 234 A CB -0.643 18.325 19.000 -0.053 0.000 0.815 234 A HN 0.188 nan 8.150 nan 0.000 0.443 235 V N -0.034 119.865 119.914 -0.026 0.000 2.379 235 V HA -0.212 3.910 4.120 0.002 0.000 0.245 235 V C 2.520 178.626 176.094 0.020 0.000 1.044 235 V CA 1.743 64.044 62.300 0.002 0.000 1.036 235 V CB -0.740 31.127 31.823 0.075 0.000 0.664 235 V HN 0.558 nan 8.190 nan 0.000 0.453 236 L N -0.155 121.083 121.223 0.025 0.000 2.083 236 L HA -0.225 4.116 4.340 0.002 0.000 0.209 236 L C 2.581 179.453 176.870 0.003 0.000 1.083 236 L CA 1.840 56.696 54.840 0.025 0.000 0.752 236 L CB -0.523 41.550 42.059 0.023 0.000 0.899 236 L HN 0.325 nan 8.230 nan 0.000 0.433 237 K N 0.555 120.941 120.400 -0.023 0.000 2.002 237 K HA -0.175 4.146 4.320 0.002 0.000 0.209 237 K C 2.162 178.731 176.600 -0.051 0.000 1.048 237 K CA 1.295 57.558 56.287 -0.040 0.000 0.930 237 K CB -0.120 32.340 32.500 -0.067 0.000 0.714 237 K HN 0.178 nan 8.250 nan 0.000 0.438 238 L N 1.324 122.493 121.223 -0.089 0.000 2.081 238 L HA -0.263 4.078 4.340 0.002 0.000 0.212 238 L C 2.527 179.390 176.870 -0.012 0.000 1.080 238 L CA 1.128 55.920 54.840 -0.080 0.000 0.754 238 L CB -0.665 41.327 42.059 -0.112 0.000 0.893 238 L HN 0.390 nan 8.230 nan 0.000 0.433 239 N N 0.371 119.080 118.700 0.016 0.000 2.084 239 N HA -0.196 4.545 4.740 0.002 0.000 0.190 239 N C 1.694 177.223 175.510 0.031 0.000 1.030 239 N CA 1.498 54.576 53.050 0.047 0.000 0.849 239 N CB 0.028 38.553 38.487 0.063 0.000 1.012 239 N HN 0.420 nan 8.380 nan 0.000 0.423 240 E N 0.165 120.375 120.200 0.017 0.000 2.204 240 E HA -0.142 4.209 4.350 0.002 0.000 0.194 240 E C 1.492 178.100 176.600 0.013 0.000 0.989 240 E CA 0.620 57.028 56.400 0.014 0.000 0.824 240 E CB -0.077 29.628 29.700 0.009 0.000 0.756 240 E HN 0.548 nan 8.360 nan 0.000 0.477 241 Q N -0.558 119.247 119.800 0.009 0.000 2.451 241 Q HA 0.066 4.407 4.340 0.002 0.000 0.206 241 Q C 1.160 177.172 176.000 0.020 0.000 0.947 241 Q CA 0.453 56.263 55.803 0.012 0.000 0.937 241 Q CB 0.710 29.452 28.738 0.006 0.000 1.025 241 Q HN 0.410 nan 8.270 nan 0.000 0.511 242 G N 1.102 109.918 108.800 0.027 0.000 2.176 242 G HA2 -0.331 3.630 3.960 0.002 0.000 0.253 242 G HA3 -0.331 3.630 3.960 0.002 0.000 0.253 242 G C 0.618 175.547 174.900 0.048 0.000 0.979 242 G CA 0.390 45.513 45.100 0.039 0.000 0.641 242 G HN 0.414 nan 8.290 nan 0.000 0.530 243 L N 0.259 121.503 121.223 0.035 0.000 2.187 243 L HA 0.108 4.449 4.340 0.002 0.000 0.213 243 L C 2.709 179.610 176.870 0.052 0.000 1.100 243 L CA 1.941 56.800 54.840 0.032 0.000 0.765 243 L CB -0.157 41.903 42.059 0.002 0.000 0.904 243 L HN 0.458 nan 8.230 nan 0.000 0.437 244 L N -1.169 120.101 121.223 0.079 0.000 2.179 244 L HA -0.120 4.221 4.340 0.002 0.000 0.208 244 L C 1.993 178.998 176.870 0.225 0.000 1.096 244 L CA 0.599 55.535 54.840 0.159 0.000 0.779 244 L CB -0.649 41.535 42.059 0.209 0.000 0.922 244 L HN 0.244 nan 8.230 nan 0.000 0.443 245 D N 0.510 121.000 120.400 0.151 0.000 2.162 245 D HA -0.112 4.529 4.640 0.002 0.000 0.203 245 D C 2.125 178.519 176.300 0.157 0.000 0.967 245 D CA 0.970 55.053 54.000 0.139 0.000 0.840 245 D CB 0.096 40.950 40.800 0.090 0.000 0.972 245 D HN 0.255 nan 8.370 nan 0.000 0.482 246 K N 0.247 120.724 120.400 0.128 0.000 2.097 246 K HA -0.102 4.219 4.320 0.002 0.000 0.206 246 K C 2.008 178.704 176.600 0.159 0.000 1.049 246 K CA 0.361 56.718 56.287 0.116 0.000 0.933 246 K CB -0.052 32.493 32.500 0.075 0.000 0.717 246 K HN -0.001 nan 8.250 nan 0.000 0.442 247 L N 1.800 123.139 121.223 0.193 0.000 2.083 247 L HA -0.158 4.183 4.340 0.002 0.000 0.209 247 L C 2.235 179.449 176.870 0.573 0.000 1.083 247 L CA 1.722 56.729 54.840 0.279 0.000 0.752 247 L CB -0.382 41.710 42.059 0.055 0.000 0.899 247 L HN 0.058 nan 8.230 nan 0.000 0.433 248 K N -1.023 119.697 120.400 0.533 0.000 2.062 248 K HA -0.138 4.183 4.320 0.002 0.000 0.205 248 K C 1.919 178.761 176.600 0.403 0.000 1.051 248 K CA 1.114 57.674 56.287 0.456 0.000 0.941 248 K CB 0.006 32.531 32.500 0.042 0.000 0.719 248 K HN 0.330 nan 8.250 nan 0.000 0.440 249 N N 1.623 120.502 118.700 0.298 0.000 2.018 249 N HA -0.245 4.496 4.740 0.002 0.000 0.196 249 N C 1.646 177.288 175.510 0.219 0.000 1.043 249 N CA 1.422 54.650 53.050 0.296 0.000 0.856 249 N CB -0.368 38.251 38.487 0.220 0.000 1.042 249 N HN 0.274 nan 8.380 nan 0.000 0.423 250 K N 0.325 120.798 120.400 0.122 0.000 2.015 250 K HA -0.198 4.123 4.320 0.002 0.000 0.220 250 K C 1.840 178.336 176.600 -0.174 0.000 1.055 250 K CA 2.023 58.246 56.287 -0.107 0.000 0.951 250 K CB -0.320 32.016 32.500 -0.274 0.000 0.725 250 K HN 0.233 nan 8.250 nan 0.000 0.449 251 W N -1.034 120.384 121.300 0.197 0.000 2.800 251 W HA -0.009 4.651 4.660 -0.000 0.000 0.249 251 W C 1.968 178.463 176.519 -0.040 0.000 1.294 251 W CA -0.457 56.925 57.345 0.062 0.000 1.402 251 W CB 0.017 29.475 29.460 -0.004 0.000 1.126 251 W HN 0.298 nan 8.180 nan 0.000 0.652 252 W N -2.315 118.983 121.300 -0.004 0.000 2.846 252 W HA -0.007 4.653 4.660 0.001 0.000 0.273 252 W C 1.267 177.504 176.519 -0.469 0.000 1.081 252 W CA 0.733 57.895 57.345 -0.306 0.000 1.692 252 W CB -0.781 28.214 29.460 -0.776 0.000 1.106 252 W HN -0.150 nan 8.180 nan 0.000 0.577 253 Y N 0.219 120.728 120.300 0.350 0.000 2.481 253 Y HA 0.109 4.660 4.550 0.002 0.000 0.258 253 Y C 0.849 176.812 175.900 0.106 0.000 1.103 253 Y CA -0.042 58.174 58.100 0.193 0.000 1.287 253 Y CB -0.635 37.923 38.460 0.162 0.000 1.108 253 Y HN -0.343 nan 8.280 nan 0.000 0.529 257 E N 0.405 120.600 120.200 -0.009 0.000 2.463 257 E HA 0.202 4.553 4.350 0.002 0.000 0.193 257 E C 0.574 177.174 176.600 0.001 0.000 1.041 257 E CA -0.014 56.382 56.400 -0.008 0.000 0.879 257 E CB 0.459 30.142 29.700 -0.027 0.000 0.997 257 E HN 0.514 nan 8.360 nan 0.000 0.478 258 c N 0.000 118.608 118.600 0.013 0.000 2.653 258 c HA 0.000 4.571 4.570 0.002 0.000 0.325 258 c CA 0.000 56.340 56.329 0.018 0.000 1.963 258 c CB 0.000 42.521 42.510 0.018 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568