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 2g8e_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN LTPDLE 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.586 175.510 0.127 0.000 1.280 33 N CA 0.000 53.105 53.050 0.092 0.000 0.885 33 N CB 0.000 38.549 38.487 0.103 0.000 1.341 34 A N 2.610 125.512 122.820 0.137 0.000 2.450 34 A HA 0.439 4.758 4.320 -0.002 0.000 0.255 34 A C 0.919 178.595 177.584 0.152 0.000 1.096 34 A CA -0.297 51.853 52.037 0.189 0.000 0.778 34 A CB 0.092 19.214 19.000 0.205 0.000 1.031 34 A HN 0.245 nan 8.150 nan 0.000 0.494 35 I N 2.355 123.015 120.570 0.150 0.000 2.948 35 I HA -0.057 4.112 4.170 -0.002 0.000 0.303 35 I C 0.634 176.841 176.117 0.149 0.000 1.224 35 I CA 0.721 62.095 61.300 0.122 0.000 1.442 35 I CB -0.064 37.998 38.000 0.103 0.000 1.328 35 I HN 0.542 nan 8.210 nan 0.000 0.578 36 K N 7.084 127.557 120.400 0.121 0.000 2.292 36 K HA 0.075 4.394 4.320 -0.002 0.000 0.290 36 K C -0.413 176.283 176.600 0.160 0.000 1.083 36 K CA -0.624 55.745 56.287 0.137 0.000 0.918 36 K CB 0.054 32.607 32.500 0.088 0.000 1.089 36 K HN 0.351 nan 8.250 nan 0.000 0.473 37 Y N 3.967 124.322 120.300 0.091 0.000 2.729 37 Y HA -0.134 4.414 4.550 -0.002 0.000 0.331 37 Y C 1.036 176.984 175.900 0.081 0.000 1.208 37 Y CA 0.601 58.751 58.100 0.084 0.000 1.521 37 Y CB -0.101 38.419 38.460 0.101 0.000 1.233 37 Y HN 0.658 nan 8.280 nan 0.000 0.539 38 L N 5.439 126.431 121.223 -0.386 0.000 4.232 38 L HA -0.320 4.019 4.340 -0.002 0.000 0.415 38 L C 1.284 178.099 176.870 -0.091 0.000 1.168 38 L CA 0.693 55.352 54.840 -0.302 0.000 0.966 38 L CB -2.031 39.810 42.059 -0.363 0.000 2.052 38 L HN 1.111 nan 8.230 nan 0.000 0.887 39 G N -0.388 108.391 108.800 -0.035 0.000 2.269 39 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.277 39 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.277 39 G C 0.338 175.258 174.900 0.032 0.000 1.008 39 G CA 0.952 46.056 45.100 0.006 0.000 0.774 39 G HN 0.649 nan 8.290 nan 0.000 0.511 40 Q N 0.311 120.150 119.800 0.064 0.000 2.296 40 Q HA 0.339 4.678 4.340 -0.002 0.000 0.262 40 Q C -0.534 175.507 176.000 0.069 0.000 0.981 40 Q CA -0.204 55.652 55.803 0.087 0.000 0.905 40 Q CB 1.183 30.016 28.738 0.159 0.000 1.186 40 Q HN 0.305 nan 8.270 nan 0.000 0.399 41 D N 2.216 122.623 120.400 0.012 0.000 2.454 41 D HA 0.018 4.657 4.640 -0.002 0.000 0.225 41 D C 0.082 176.335 176.300 -0.078 0.000 1.081 41 D CA -0.272 53.721 54.000 -0.011 0.000 0.864 41 D CB 0.597 41.378 40.800 -0.031 0.000 1.040 41 D HN 0.657 nan 8.370 nan 0.000 0.517 42 Y N 4.502 124.690 120.300 -0.187 0.000 2.040 42 Y HA -0.296 4.253 4.550 -0.001 0.000 0.275 42 Y C 1.788 177.488 175.900 -0.334 0.000 1.171 42 Y CA 1.783 59.689 58.100 -0.324 0.000 1.123 42 Y CB 0.391 38.561 38.460 -0.483 0.000 0.963 42 Y HN 0.395 nan 8.280 nan 0.000 0.493 43 E N 0.205 120.190 120.200 -0.358 0.000 2.072 43 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 43 E C 1.853 178.236 176.600 -0.363 0.000 0.985 43 E CA 1.174 57.307 56.400 -0.444 0.000 0.801 43 E CB -0.526 29.056 29.700 -0.198 0.000 0.750 43 E HN 0.577 nan 8.360 nan 0.000 0.452 44 N N 1.002 119.556 118.700 -0.243 0.000 2.120 44 N HA -0.104 4.634 4.740 -0.002 0.000 0.188 44 N C 2.115 177.486 175.510 -0.230 0.000 1.024 44 N CA 0.682 53.618 53.050 -0.190 0.000 0.852 44 N CB -0.411 38.005 38.487 -0.118 0.000 1.003 44 N HN 0.150 nan 8.380 nan 0.000 0.424 45 L N 0.561 121.603 121.223 -0.302 0.000 2.056 45 L HA -0.068 4.270 4.340 -0.002 0.000 0.207 45 L C 2.664 179.293 176.870 -0.402 0.000 1.078 45 L CA 0.908 55.540 54.840 -0.346 0.000 0.749 45 L CB -0.246 41.502 42.059 -0.518 0.000 0.901 45 L HN 0.153 nan 8.230 nan 0.000 0.433 46 R N 0.551 120.722 120.500 -0.549 0.000 2.075 46 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 46 R C 2.228 178.324 176.300 -0.340 0.000 1.126 46 R CA 1.538 57.320 56.100 -0.530 0.000 0.963 46 R CB -0.299 29.522 30.300 -0.799 0.000 0.858 46 R HN 0.321 nan 8.270 nan 0.000 0.435 47 A N 1.190 123.831 122.820 -0.298 0.000 1.908 47 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 47 A C 2.337 179.835 177.584 -0.144 0.000 1.181 47 A CA 1.597 53.517 52.037 -0.194 0.000 0.627 47 A CB -0.504 18.395 19.000 -0.167 0.000 0.818 47 A HN 0.349 nan 8.150 nan 0.000 0.445 48 R N -1.080 119.337 120.500 -0.138 0.000 2.073 48 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 48 R C 2.336 178.590 176.300 -0.077 0.000 1.134 48 R CA 1.791 57.837 56.100 -0.090 0.000 0.952 48 R CB -0.704 29.552 30.300 -0.073 0.000 0.850 48 R HN 0.646 nan 8.270 nan 0.000 0.433 49 C N 0.466 119.709 119.300 -0.094 0.000 2.413 49 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 49 C C 2.536 177.476 174.990 -0.084 0.000 1.228 49 C CA 0.621 59.597 59.018 -0.071 0.000 1.731 49 C CB -1.013 26.686 27.740 -0.069 0.000 2.042 49 C HN 0.479 nan 8.230 nan 0.000 0.468 50 L N 0.177 121.331 121.223 -0.116 0.000 2.043 50 L HA -0.279 4.059 4.340 -0.002 0.000 0.212 50 L C 2.775 179.608 176.870 -0.062 0.000 1.075 50 L CA 1.724 56.509 54.840 -0.092 0.000 0.752 50 L CB -0.741 41.253 42.059 -0.108 0.000 0.891 50 L HN 0.497 nan 8.230 nan 0.000 0.432 51 Q N 0.269 120.031 119.800 -0.063 0.000 1.993 51 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 51 Q C 1.729 177.709 176.000 -0.033 0.000 0.984 51 Q CA 1.898 57.673 55.803 -0.046 0.000 0.837 51 Q CB -0.014 28.694 28.738 -0.049 0.000 0.902 51 Q HN 0.580 nan 8.270 nan 0.000 0.423 52 N N -0.819 117.862 118.700 -0.032 0.000 2.571 52 N HA -0.002 4.737 4.740 -0.002 0.000 0.189 52 N C 0.460 175.960 175.510 -0.016 0.000 1.154 52 N CA 0.259 53.297 53.050 -0.020 0.000 0.907 52 N CB 0.170 38.647 38.487 -0.016 0.000 0.977 52 N HN 0.404 nan 8.380 nan 0.000 0.449 53 G N 1.015 109.802 108.800 -0.021 0.000 2.198 53 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.260 53 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.260 53 G C 0.164 175.059 174.900 -0.009 0.000 1.025 53 G CA 0.716 45.808 45.100 -0.013 0.000 0.769 53 G HN 0.312 nan 8.290 nan 0.000 0.507 54 V N -3.129 116.775 119.914 -0.016 0.000 3.204 54 V HA 0.894 5.012 4.120 -0.002 0.000 0.316 54 V C 0.636 176.716 176.094 -0.024 0.000 1.160 54 V CA -1.736 60.559 62.300 -0.008 0.000 1.044 54 V CB 2.022 33.845 31.823 -0.000 0.000 1.136 54 V HN 0.273 nan 8.190 nan 0.000 0.455 55 L N 1.504 122.723 121.223 -0.007 0.000 2.309 55 L HA 0.477 4.816 4.340 -0.002 0.000 0.282 55 L C -0.221 176.683 176.870 0.056 0.000 1.036 55 L CA -0.524 54.307 54.840 -0.016 0.000 0.806 55 L CB 1.590 43.657 42.059 0.013 0.000 1.220 55 L HN 0.758 nan 8.230 nan 0.000 0.429 56 F N 2.745 122.636 119.950 -0.100 0.000 2.629 56 F HA 0.012 4.537 4.527 -0.003 0.000 0.377 56 F C 0.016 175.822 175.800 0.011 0.000 1.101 56 F CA 0.087 58.059 58.000 -0.047 0.000 1.301 56 F CB 0.333 39.301 39.000 -0.054 0.000 1.062 56 F HN 0.421 nan 8.300 nan 0.000 0.583 57 Q N 4.170 123.585 119.800 -0.641 0.000 2.320 57 Q HA 0.173 4.511 4.340 -0.002 0.000 0.268 57 Q C -1.426 174.005 176.000 -0.948 0.000 1.023 57 Q CA -0.816 54.641 55.803 -0.576 0.000 0.744 57 Q CB 1.443 30.019 28.738 -0.270 0.000 1.246 57 Q HN 0.483 nan 8.270 nan 0.000 0.462 58 D N 2.649 122.543 120.400 -0.843 0.000 2.374 58 D HA -0.037 4.602 4.640 -0.002 0.000 0.240 58 D C 0.529 176.705 176.300 -0.207 0.000 1.229 58 D CA -0.050 53.608 54.000 -0.570 0.000 0.895 58 D CB 0.739 41.502 40.800 -0.062 0.000 1.046 58 D HN 0.554 nan 8.370 nan 0.000 0.498 59 D N 2.620 122.932 120.400 -0.147 0.000 2.264 59 D HA -0.175 4.464 4.640 -0.002 0.000 0.208 59 D C 1.314 177.631 176.300 0.027 0.000 0.966 59 D CA 0.363 54.329 54.000 -0.057 0.000 0.864 59 D CB 0.069 40.852 40.800 -0.028 0.000 0.933 59 D HN 0.373 nan 8.370 nan 0.000 0.499 60 A N -0.240 122.644 122.820 0.106 0.000 2.123 60 A HA 0.139 4.458 4.320 -0.002 0.000 0.214 60 A C 0.648 178.419 177.584 0.311 0.000 1.152 60 A CA 0.039 52.185 52.037 0.181 0.000 0.728 60 A CB -0.335 18.786 19.000 0.202 0.000 0.814 60 A HN 0.290 nan 8.150 nan 0.000 0.464 61 F N 0.394 120.383 119.950 0.064 0.000 3.159 61 F HA 0.333 4.859 4.527 -0.003 0.000 0.394 61 F C -2.968 172.809 175.800 -0.039 0.000 1.214 61 F CA -2.082 55.958 58.000 0.066 0.000 1.241 61 F CB 1.519 40.605 39.000 0.142 0.000 2.238 61 F HN -0.055 nan 8.300 nan 0.000 0.658 62 P HA 0.236 nan 4.420 nan 0.000 0.276 62 P C -2.595 174.246 177.300 -0.765 0.000 1.244 62 P CA -1.721 61.141 63.100 -0.397 0.000 0.801 62 P CB 0.203 31.731 31.700 -0.286 0.000 1.006 63 P HA 0.023 nan 4.420 nan 0.000 0.231 63 P C -0.226 176.176 177.300 -1.497 0.000 1.756 63 P CA 0.213 62.239 63.100 -1.789 0.000 0.990 63 P CB -0.336 30.747 31.700 -1.027 0.000 1.973 64 V N -1.506 117.834 119.914 -0.957 0.000 3.119 64 V HA 0.571 4.690 4.120 -0.002 0.000 0.311 64 V C 1.552 177.592 176.094 -0.089 0.000 1.259 64 V CA -0.172 61.893 62.300 -0.391 0.000 1.067 64 V CB 1.229 32.863 31.823 -0.316 0.000 1.123 64 V HN 0.070 nan 8.190 nan 0.000 0.463 65 S N -1.718 113.956 115.700 -0.044 0.000 2.436 65 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 65 S C 1.531 176.134 174.600 0.005 0.000 1.014 65 S CA 1.439 59.669 58.200 0.049 0.000 0.950 65 S CB -1.104 62.113 63.200 0.029 0.000 0.784 65 S HN 0.911 nan 8.310 nan 0.000 0.504 66 H N 1.085 120.057 119.070 -0.163 0.000 2.489 66 H HA 0.026 4.581 4.556 -0.002 0.000 0.295 66 H C 1.828 177.053 175.328 -0.172 0.000 1.082 66 H CA 0.998 56.883 56.048 -0.270 0.000 1.295 66 H CB 0.028 29.780 29.762 -0.017 0.000 1.380 66 H HN 0.461 nan 8.280 nan 0.000 0.548 67 S N 0.099 115.795 115.700 -0.008 0.000 2.470 67 S HA -0.006 4.463 4.470 -0.002 0.000 0.225 67 S C 2.032 176.808 174.600 0.294 0.000 1.006 67 S CA 0.278 58.429 58.200 -0.081 0.000 0.934 67 S CB 0.214 62.959 63.200 -0.759 0.000 0.778 67 S HN 0.270 nan 8.310 nan 0.000 0.517 68 L N 0.349 121.746 121.223 0.290 0.000 2.034 68 L HA 0.274 4.613 4.340 -0.002 0.000 0.203 68 L C 1.403 178.370 176.870 0.161 0.000 1.074 68 L CA 0.827 55.848 54.840 0.302 0.000 0.748 68 L CB -0.392 41.806 42.059 0.232 0.000 0.905 68 L HN 0.479 nan 8.230 nan 0.000 0.439 69 G N -2.746 106.005 108.800 -0.081 0.000 2.323 69 G HA2 0.187 4.145 3.960 -0.002 0.000 0.291 69 G HA3 0.187 4.145 3.960 -0.002 0.000 0.291 69 G C -0.915 173.635 174.900 -0.584 0.000 1.278 69 G CA -0.553 44.428 45.100 -0.199 0.000 0.860 69 G HN -0.080 nan 8.290 nan 0.000 0.504 70 F N -0.259 119.761 119.950 0.116 0.000 2.856 70 F HA 0.411 4.936 4.527 -0.002 0.000 0.338 70 F C 1.930 177.778 175.800 0.080 0.000 1.005 70 F CA 0.087 58.137 58.000 0.083 0.000 1.155 70 F CB 0.847 39.866 39.000 0.031 0.000 1.010 70 F HN 0.238 nan 8.300 nan 0.000 0.587 71 K N 0.237 120.786 120.400 0.247 0.000 3.934 71 K HA 0.155 4.474 4.320 -0.002 0.000 0.239 71 K C 1.564 178.241 176.600 0.128 0.000 1.230 71 K CA -0.035 56.354 56.287 0.170 0.000 1.588 71 K CB -0.106 32.490 32.500 0.159 0.000 2.333 71 K HN -0.199 nan 8.250 nan 0.000 0.482 72 E N 1.487 121.761 120.200 0.124 0.000 2.160 72 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 72 E C 1.601 178.267 176.600 0.109 0.000 0.991 72 E CA 1.136 57.601 56.400 0.108 0.000 0.810 72 E CB 0.080 29.848 29.700 0.113 0.000 0.742 72 E HN 0.288 nan 8.360 nan 0.000 0.466 73 L N 0.465 121.760 121.223 0.120 0.000 2.965 73 L HA 0.274 4.613 4.340 -0.002 0.000 0.254 73 L C 0.998 177.912 176.870 0.073 0.000 1.220 73 L CA -0.545 54.364 54.840 0.114 0.000 1.023 73 L CB 0.602 42.750 42.059 0.148 0.000 1.355 73 L HN -0.077 nan 8.230 nan 0.000 0.545 74 G N 0.995 109.840 108.800 0.076 0.000 2.664 74 G HA2 0.110 4.069 3.960 -0.002 0.000 0.242 74 G HA3 0.110 4.069 3.960 -0.002 0.000 0.242 74 G C -1.412 173.528 174.900 0.067 0.000 1.225 74 G CA -0.658 44.479 45.100 0.062 0.000 0.849 74 G HN 0.023 nan 8.290 nan 0.000 0.581 75 P HA -0.091 nan 4.420 nan 0.000 0.220 75 P C 0.720 178.072 177.300 0.088 0.000 1.148 75 P CA 1.146 64.291 63.100 0.076 0.000 0.803 75 P CB 0.234 31.977 31.700 0.072 0.000 0.782 76 N N -1.136 117.614 118.700 0.083 0.000 2.203 76 N HA 0.047 4.786 4.740 -0.002 0.000 0.207 76 N C 0.271 175.821 175.510 0.066 0.000 1.130 76 N CA -0.160 52.935 53.050 0.075 0.000 0.861 76 N CB 0.207 38.732 38.487 0.064 0.000 1.005 76 N HN -0.016 nan 8.380 nan 0.000 0.507 77 S N -0.112 115.633 115.700 0.076 0.000 2.584 77 S HA 0.125 4.594 4.470 -0.002 0.000 0.273 77 S C 1.429 176.073 174.600 0.073 0.000 1.311 77 S CA -0.628 57.613 58.200 0.067 0.000 1.034 77 S CB 0.788 64.032 63.200 0.074 0.000 0.939 77 S HN 0.334 nan 8.310 nan 0.000 0.513 78 S N 4.005 119.734 115.700 0.049 0.000 2.453 78 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 78 S C 1.449 176.092 174.600 0.071 0.000 1.005 78 S CA 0.486 58.717 58.200 0.052 0.000 0.949 78 S CB -0.356 62.845 63.200 0.001 0.000 0.774 78 S HN 0.801 nan 8.310 nan 0.000 0.510 79 K N 1.341 121.772 120.400 0.052 0.000 2.211 79 K HA -0.070 4.248 4.320 -0.002 0.000 0.204 79 K C 1.974 178.583 176.600 0.015 0.000 1.047 79 K CA 1.635 57.942 56.287 0.032 0.000 0.935 79 K CB -0.367 32.162 32.500 0.048 0.000 0.728 79 K HN 0.724 nan 8.250 nan 0.000 0.452 80 T N -3.031 111.553 114.554 0.049 0.000 3.105 80 T HA 0.044 4.392 4.350 -0.002 0.000 0.253 80 T C 0.080 174.802 174.700 0.036 0.000 1.047 80 T CA -0.606 61.506 62.100 0.021 0.000 0.944 80 T CB -0.292 68.603 68.868 0.046 0.000 1.016 80 T HN 0.097 nan 8.240 nan 0.000 0.544 81 Y N 2.031 122.306 120.300 -0.042 0.000 2.465 81 Y HA 0.393 4.942 4.550 -0.002 0.000 0.331 81 Y C 1.453 177.320 175.900 -0.055 0.000 1.102 81 Y CA 0.976 59.054 58.100 -0.036 0.000 1.358 81 Y CB 0.029 38.472 38.460 -0.029 0.000 1.213 81 Y HN 0.437 nan 8.280 nan 0.000 0.525 82 G N 5.356 113.717 108.800 -0.731 0.000 2.143 82 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.249 82 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.249 82 G C -0.026 174.701 174.900 -0.289 0.000 0.981 82 G CA 0.059 44.837 45.100 -0.537 0.000 0.665 82 G HN 0.685 nan 8.290 nan 0.000 0.528 83 I N 0.776 121.204 120.570 -0.236 0.000 2.471 83 I HA 0.295 4.464 4.170 -0.002 0.000 0.286 83 I C 0.592 176.618 176.117 -0.151 0.000 1.079 83 I CA 0.427 61.592 61.300 -0.225 0.000 1.398 83 I CB 0.815 38.656 38.000 -0.265 0.000 1.403 83 I HN -0.013 nan 8.210 nan 0.000 0.530 84 K N 5.577 125.887 120.400 -0.150 0.000 2.397 84 K HA 0.338 4.657 4.320 -0.002 0.000 0.253 84 K C -1.616 174.976 176.600 -0.014 0.000 0.932 84 K CA -0.696 55.579 56.287 -0.020 0.000 0.795 84 K CB 1.812 34.300 32.500 -0.021 0.000 1.159 84 K HN 0.327 nan 8.250 nan 0.000 0.424 85 W N 2.995 124.284 121.300 -0.019 0.000 2.345 85 W HA 0.277 4.936 4.660 -0.002 0.000 0.308 85 W C 0.157 176.690 176.519 0.024 0.000 1.273 85 W CA -0.176 57.179 57.345 0.017 0.000 1.243 85 W CB 0.613 30.090 29.460 0.029 0.000 1.260 85 W HN 0.186 nan 8.180 nan 0.000 0.509 86 K N 3.081 123.614 120.400 0.223 0.000 2.422 86 K HA 0.457 4.776 4.320 -0.002 0.000 0.251 86 K C -0.107 176.589 176.600 0.159 0.000 0.933 86 K CA -1.230 55.147 56.287 0.149 0.000 0.798 86 K CB 2.385 34.925 32.500 0.066 0.000 1.238 86 K HN 0.317 nan 8.250 nan 0.000 0.428 87 R N 1.807 122.397 120.500 0.150 0.000 2.594 87 R HA 0.065 4.403 4.340 -0.002 0.000 0.272 87 R C -1.821 174.466 176.300 -0.022 0.000 1.074 87 R CA -1.608 54.587 56.100 0.159 0.000 1.105 87 R CB 0.129 30.570 30.300 0.235 0.000 1.008 87 R HN 0.294 nan 8.270 nan 0.000 0.472 88 P HA -0.179 nan 4.420 nan 0.000 0.218 88 P C 1.132 178.113 177.300 -0.530 0.000 1.148 88 P CA 1.480 64.103 63.100 -0.796 0.000 0.822 88 P CB 0.085 30.761 31.700 -1.706 0.000 0.784 89 T N -2.432 111.943 114.554 -0.297 0.000 2.833 89 T HA -0.147 4.201 4.350 -0.002 0.000 0.269 89 T C 1.505 176.164 174.700 -0.067 0.000 1.054 89 T CA 1.135 63.142 62.100 -0.156 0.000 1.135 89 T CB -0.959 67.899 68.868 -0.017 0.000 0.869 89 T HN 0.263 nan 8.240 nan 0.000 0.466 90 E N 0.836 121.018 120.200 -0.030 0.000 2.482 90 E HA 0.192 4.541 4.350 -0.002 0.000 0.196 90 E C 1.782 178.368 176.600 -0.022 0.000 1.047 90 E CA 0.279 56.676 56.400 -0.004 0.000 0.869 90 E CB -0.172 29.546 29.700 0.031 0.000 0.836 90 E HN 0.495 nan 8.360 nan 0.000 0.520 91 L N -0.053 121.136 121.223 -0.056 0.000 2.463 91 L HA 0.186 4.524 4.340 -0.002 0.000 0.219 91 L C -0.023 176.840 176.870 -0.011 0.000 1.088 91 L CA 0.072 54.897 54.840 -0.024 0.000 0.849 91 L CB 0.215 42.276 42.059 0.003 0.000 1.012 91 L HN 0.100 nan 8.230 nan 0.000 0.468 92 L N -6.283 114.918 121.223 -0.037 0.000 3.020 92 L HA 0.328 4.666 4.340 -0.002 0.000 0.273 92 L C 0.707 177.551 176.870 -0.043 0.000 1.018 92 L CA -0.450 54.379 54.840 -0.018 0.000 0.950 92 L CB 0.986 43.056 42.059 0.019 0.000 1.510 92 L HN -0.152 nan 8.230 nan 0.000 0.404 93 S N -1.587 114.100 115.700 -0.022 0.000 2.425 93 S HA 0.041 4.510 4.470 -0.002 0.000 0.225 93 S C 0.727 175.308 174.600 -0.031 0.000 1.024 93 S CA 1.004 59.191 58.200 -0.022 0.000 0.951 93 S CB -0.367 62.831 63.200 -0.004 0.000 0.796 93 S HN 0.750 nan 8.310 nan 0.000 0.498 94 N N 2.620 121.306 118.700 -0.023 0.000 2.818 94 N HA 0.248 4.986 4.740 -0.002 0.000 0.301 94 N C -3.025 172.471 175.510 -0.022 0.000 1.821 94 N CA -1.453 51.592 53.050 -0.010 0.000 0.930 94 N CB 0.985 39.488 38.487 0.026 0.000 1.263 94 N HN 0.243 nan 8.380 nan 0.000 0.487 95 P HA 0.076 nan 4.420 nan 0.000 0.271 95 P C -0.906 176.335 177.300 -0.098 0.000 1.216 95 P CA 0.122 63.063 63.100 -0.265 0.000 0.776 95 P CB 1.185 32.275 31.700 -1.017 0.000 0.881 96 Q N 1.700 121.637 119.800 0.228 0.000 2.377 96 Q HA 0.241 4.579 4.340 -0.002 0.000 0.271 96 Q C 0.299 176.784 176.000 0.808 0.000 1.077 96 Q CA -0.710 55.393 55.803 0.500 0.000 0.820 96 Q CB 1.857 30.789 28.738 0.324 0.000 1.347 96 Q HN 0.400 nan 8.270 nan 0.000 0.444 97 F N 1.687 122.068 119.950 0.719 0.000 2.074 97 F HA 0.113 4.639 4.527 -0.002 0.000 0.293 97 F C 0.518 176.622 175.800 0.507 0.000 1.116 97 F CA 1.153 59.499 58.000 0.577 0.000 1.212 97 F CB 0.511 39.706 39.000 0.324 0.000 0.998 97 F HN 0.447 nan 8.300 nan 0.000 0.471 98 I N 0.974 121.794 120.570 0.417 0.000 2.436 98 I HA 0.292 4.460 4.170 -0.002 0.000 0.289 98 I C -1.333 174.914 176.117 0.217 0.000 1.010 98 I CA -0.910 60.531 61.300 0.234 0.000 1.098 98 I CB 1.992 40.048 38.000 0.093 0.000 1.266 98 I HN -0.403 nan 8.210 nan 0.000 0.434 99 V N 4.952 124.975 119.914 0.181 0.000 2.357 99 V HA 0.307 4.425 4.120 -0.002 0.000 0.284 99 V C -0.330 175.822 176.094 0.096 0.000 1.018 99 V CA -0.524 61.855 62.300 0.131 0.000 0.841 99 V CB 1.192 33.083 31.823 0.112 0.000 0.991 99 V HN 0.840 nan 8.190 nan 0.000 0.437 100 D N 3.422 123.868 120.400 0.076 0.000 2.746 100 D HA -0.122 4.517 4.640 -0.002 0.000 0.236 100 D C 0.695 177.022 176.300 0.045 0.000 1.129 100 D CA 1.817 55.850 54.000 0.055 0.000 0.691 100 D CB -1.040 39.789 40.800 0.050 0.000 1.077 100 D HN 1.586 nan 8.370 nan 0.000 0.432 101 G N -0.879 107.944 108.800 0.038 0.000 2.733 101 G HA2 0.258 4.217 3.960 -0.002 0.000 0.686 101 G HA3 0.258 4.217 3.960 -0.002 0.000 0.686 101 G C -0.003 174.852 174.900 -0.075 0.000 1.373 101 G CA 0.006 45.105 45.100 -0.002 0.000 0.838 101 G HN 1.142 nan 8.290 nan 0.000 0.588 102 A N 1.309 123.967 122.820 -0.270 0.000 2.478 102 A HA 0.834 5.152 4.320 -0.002 0.000 0.327 102 A C 0.849 178.280 177.584 -0.255 0.000 1.431 102 A CA 1.023 52.676 52.037 -0.640 0.000 1.014 102 A CB -0.132 17.970 19.000 -1.497 0.000 1.143 102 A HN 2.286 nan 8.150 nan 0.000 0.532 103 T N -1.177 113.405 114.554 0.047 0.000 2.926 103 T HA 0.474 4.823 4.350 -0.002 0.000 0.289 103 T C 1.124 175.901 174.700 0.129 0.000 1.054 103 T CA -0.629 61.500 62.100 0.049 0.000 1.015 103 T CB 1.234 70.119 68.868 0.028 0.000 1.167 103 T HN 0.646 nan 8.240 nan 0.000 0.526 104 R N 0.043 120.575 120.500 0.053 0.000 2.189 104 R HA -0.065 4.273 4.340 -0.002 0.000 0.223 104 R C 1.714 178.021 176.300 0.010 0.000 1.092 104 R CA 1.765 57.884 56.100 0.031 0.000 0.989 104 R CB -1.580 28.713 30.300 -0.012 0.000 0.876 104 R HN 0.793 nan 8.270 nan 0.000 0.457 105 T N -1.127 113.438 114.554 0.017 0.000 3.025 105 T HA -0.066 4.283 4.350 -0.002 0.000 0.270 105 T C 0.737 175.420 174.700 -0.027 0.000 1.126 105 T CA 1.125 63.224 62.100 -0.001 0.000 1.105 105 T CB -0.158 68.716 68.868 0.010 0.000 0.884 105 T HN 0.199 nan 8.240 nan 0.000 0.522 106 D N 1.014 121.415 120.400 0.002 0.000 2.349 106 D HA 0.129 4.768 4.640 -0.002 0.000 0.224 106 D C 0.179 176.323 176.300 -0.261 0.000 1.029 106 D CA 0.211 54.163 54.000 -0.080 0.000 0.879 106 D CB 0.094 40.962 40.800 0.113 0.000 0.906 106 D HN 0.445 nan 8.370 nan 0.000 0.528 107 I N 1.537 121.987 120.570 -0.200 0.000 2.428 107 I HA 0.192 4.361 4.170 -0.002 0.000 0.279 107 I C -0.597 175.390 176.117 -0.217 0.000 1.040 107 I CA -0.465 60.688 61.300 -0.245 0.000 1.171 107 I CB 0.761 38.656 38.000 -0.175 0.000 1.312 107 I HN -0.168 nan 8.210 nan 0.000 0.470 108 C N 5.195 124.292 119.300 -0.338 0.000 2.356 108 C HA 0.318 4.777 4.460 -0.002 0.000 0.324 108 C C 0.637 175.412 174.990 -0.358 0.000 1.167 108 C CA -0.812 57.985 59.018 -0.369 0.000 1.420 108 C CB 1.156 28.526 27.740 -0.617 0.000 2.036 108 C HN 0.705 nan 8.230 nan 0.000 0.435 109 Q N 1.633 121.390 119.800 -0.071 0.000 2.349 109 Q HA 0.385 4.724 4.340 -0.002 0.000 0.287 109 Q C 0.746 176.783 176.000 0.062 0.000 1.044 109 Q CA 0.711 56.539 55.803 0.042 0.000 0.918 109 Q CB 0.766 29.655 28.738 0.252 0.000 1.242 109 Q HN 0.938 nan 8.270 nan 0.000 0.405 110 G N 1.257 110.133 108.800 0.128 0.000 2.849 110 G HA2 0.487 4.446 3.960 -0.002 0.000 0.174 110 G HA3 0.487 4.446 3.960 -0.002 0.000 0.174 110 G C -0.846 174.106 174.900 0.086 0.000 1.370 110 G CA -0.120 45.052 45.100 0.120 0.000 1.040 110 G HN 0.757 nan 8.290 nan 0.000 0.582 111 A N -0.349 122.498 122.820 0.046 0.000 3.077 111 A HA 0.569 4.888 4.320 -0.002 0.000 0.255 111 A C -0.482 177.266 177.584 0.274 0.000 1.728 111 A CA 0.151 52.226 52.037 0.065 0.000 1.383 111 A CB -0.995 17.959 19.000 -0.077 0.000 1.097 111 A HN 0.860 nan 8.150 nan 0.000 0.634 112 L N -0.515 120.861 121.223 0.255 0.000 2.591 112 L HA 0.621 4.959 4.340 -0.002 0.000 0.257 112 L C 0.326 177.309 176.870 0.188 0.000 0.935 112 L CA 0.100 55.079 54.840 0.231 0.000 0.873 112 L CB 1.626 43.792 42.059 0.179 0.000 1.397 112 L HN 0.224 nan 8.230 nan 0.000 0.414 113 G N 1.457 110.371 108.800 0.191 0.000 3.471 113 G HA2 0.208 4.166 3.960 -0.002 0.000 0.254 113 G HA3 0.208 4.166 3.960 -0.002 0.000 0.254 113 G C -0.051 174.983 174.900 0.223 0.000 1.199 113 G CA 0.355 45.592 45.100 0.227 0.000 1.683 113 G HN 0.724 nan 8.290 nan 0.000 0.625 114 D N -0.411 120.038 120.400 0.081 0.000 2.722 114 D HA -0.037 4.601 4.640 -0.002 0.000 0.239 114 D C 1.947 178.017 176.300 -0.383 0.000 1.249 114 D CA -0.280 53.581 54.000 -0.231 0.000 0.830 114 D CB -0.975 39.606 40.800 -0.366 0.000 1.025 114 D HN 0.253 nan 8.370 nan 0.000 0.486 115 C N -0.541 118.701 119.300 -0.097 0.000 2.391 115 C HA -0.139 4.320 4.460 -0.002 0.000 0.276 115 C C 2.615 177.444 174.990 -0.268 0.000 1.217 115 C CA 0.764 59.669 59.018 -0.188 0.000 1.766 115 C CB -1.730 25.819 27.740 -0.318 0.000 2.046 115 C HN 0.663 nan 8.230 nan 0.000 0.475 116 W N 1.877 123.056 121.300 -0.203 0.000 2.355 116 W HA -0.092 4.567 4.660 -0.002 0.000 0.309 116 W C 2.125 178.488 176.519 -0.260 0.000 1.206 116 W CA 0.986 58.187 57.345 -0.240 0.000 1.284 116 W CB -1.667 27.665 29.460 -0.214 0.000 1.145 116 W HN 0.347 nan 8.180 nan 0.000 0.502 117 L N 1.420 121.915 121.223 -1.214 0.000 2.017 117 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 117 L C 2.493 179.073 176.870 -0.483 0.000 1.073 117 L CA 1.839 56.023 54.840 -1.094 0.000 0.745 117 L CB -1.303 39.787 42.059 -1.615 0.000 0.894 117 L HN -0.123 nan 8.230 nan 0.000 0.432 118 L N -0.055 120.906 121.223 -0.436 0.000 2.083 118 L HA -0.089 4.250 4.340 -0.002 0.000 0.209 118 L C 2.715 179.493 176.870 -0.154 0.000 1.083 118 L CA 1.907 56.594 54.840 -0.255 0.000 0.752 118 L CB -1.849 40.079 42.059 -0.218 0.000 0.899 118 L HN 0.384 nan 8.230 nan 0.000 0.433 119 A N -0.775 121.950 122.820 -0.160 0.000 1.933 119 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 119 A C 2.485 180.104 177.584 0.058 0.000 1.175 119 A CA 1.756 53.746 52.037 -0.078 0.000 0.628 119 A CB -0.736 18.196 19.000 -0.112 0.000 0.814 119 A HN 0.388 nan 8.150 nan 0.000 0.444 120 A N -0.118 122.745 122.820 0.071 0.000 1.897 120 A HA -0.001 4.317 4.320 -0.002 0.000 0.215 120 A C 2.103 179.901 177.584 0.358 0.000 1.181 120 A CA 1.365 53.619 52.037 0.363 0.000 0.620 120 A CB -0.548 18.597 19.000 0.241 0.000 0.821 120 A HN 0.484 nan 8.150 nan 0.000 0.443 121 I N -0.115 120.562 120.570 0.178 0.000 2.179 121 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 121 I C 2.995 179.108 176.117 -0.007 0.000 1.088 121 I CA 1.069 62.343 61.300 -0.043 0.000 1.357 121 I CB -0.417 37.503 38.000 -0.134 0.000 1.051 121 I HN 0.344 nan 8.210 nan 0.000 0.409 122 A N 0.249 123.069 122.820 0.001 0.000 1.883 122 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 122 A C 2.498 180.086 177.584 0.006 0.000 1.186 122 A CA 2.401 54.439 52.037 0.001 0.000 0.624 122 A CB -0.855 18.130 19.000 -0.026 0.000 0.822 122 A HN 0.398 nan 8.150 nan 0.000 0.444 123 S N -0.611 115.120 115.700 0.051 0.000 2.370 123 S HA -0.162 4.306 4.470 -0.002 0.000 0.226 123 S C 1.847 176.436 174.600 -0.018 0.000 1.033 123 S CA 1.444 59.662 58.200 0.031 0.000 1.011 123 S CB -0.484 62.786 63.200 0.116 0.000 0.852 123 S HN 0.495 nan 8.310 nan 0.000 0.457 124 L N 2.159 123.383 121.223 0.002 0.000 2.081 124 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 124 L C 2.518 179.317 176.870 -0.119 0.000 1.080 124 L CA 2.234 57.032 54.840 -0.071 0.000 0.754 124 L CB -1.284 40.678 42.059 -0.163 0.000 0.893 124 L HN 0.519 nan 8.230 nan 0.000 0.433 125 T N -3.723 110.767 114.554 -0.107 0.000 3.051 125 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 125 T C 1.842 176.481 174.700 -0.102 0.000 1.127 125 T CA 1.107 63.126 62.100 -0.135 0.000 1.107 125 T CB -0.612 68.211 68.868 -0.075 0.000 0.898 125 T HN 0.405 nan 8.240 nan 0.000 0.517 126 L N 0.748 121.921 121.223 -0.083 0.000 2.217 126 L HA 0.173 4.512 4.340 -0.002 0.000 0.211 126 L C 1.594 178.423 176.870 -0.069 0.000 1.107 126 L CA 0.664 55.460 54.840 -0.073 0.000 0.783 126 L CB -0.301 41.710 42.059 -0.079 0.000 0.919 126 L HN 0.395 nan 8.230 nan 0.000 0.442 127 N N 0.476 119.130 118.700 -0.077 0.000 2.546 127 N HA -0.009 4.730 4.740 -0.002 0.000 0.238 127 N C 0.668 176.141 175.510 -0.063 0.000 0.984 127 N CA -0.055 52.958 53.050 -0.063 0.000 0.935 127 N CB 1.071 39.519 38.487 -0.065 0.000 1.122 127 N HN 0.142 nan 8.380 nan 0.000 0.510 128 E N 1.961 122.144 120.200 -0.028 0.000 2.118 128 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 128 E C 0.768 177.394 176.600 0.044 0.000 0.992 128 E CA 1.556 57.969 56.400 0.022 0.000 0.804 128 E CB 0.376 30.129 29.700 0.088 0.000 0.741 128 E HN 0.630 nan 8.360 nan 0.000 0.458 129 T N 0.832 115.398 114.554 0.020 0.000 2.643 129 T HA -0.156 4.192 4.350 -0.002 0.000 0.264 129 T C 1.801 176.485 174.700 -0.026 0.000 1.045 129 T CA 1.449 63.561 62.100 0.019 0.000 1.155 129 T CB -0.151 68.720 68.868 0.006 0.000 0.863 129 T HN 0.107 nan 8.240 nan 0.000 0.420 130 I N 0.887 121.430 120.570 -0.046 0.000 2.617 130 I HA 0.032 4.200 4.170 -0.002 0.000 0.256 130 I C 2.030 178.080 176.117 -0.112 0.000 1.167 130 I CA 0.332 61.601 61.300 -0.052 0.000 1.469 130 I CB -0.742 37.259 38.000 0.002 0.000 1.098 130 I HN 0.103 nan 8.210 nan 0.000 0.436 131 L N 0.506 121.620 121.223 -0.181 0.000 1.990 131 L HA -0.246 4.093 4.340 -0.002 0.000 0.213 131 L C 2.327 178.918 176.870 -0.465 0.000 1.072 131 L CA 2.139 56.767 54.840 -0.354 0.000 0.755 131 L CB -0.927 40.854 42.059 -0.463 0.000 0.889 131 L HN 0.344 nan 8.230 nan 0.000 0.432 132 H N -1.354 117.520 119.070 -0.327 0.000 2.539 132 H HA 0.096 4.651 4.556 -0.002 0.000 0.267 132 H C 2.054 177.166 175.328 -0.360 0.000 0.982 132 H CA 0.320 56.074 56.048 -0.490 0.000 1.146 132 H CB 0.285 29.492 29.762 -0.925 0.000 1.382 132 H HN 0.299 nan 8.280 nan 0.000 0.577 133 R N 0.002 120.393 120.500 -0.182 0.000 2.075 133 R HA -0.029 4.309 4.340 -0.002 0.000 0.226 133 R C 2.164 178.337 176.300 -0.211 0.000 1.114 133 R CA 0.552 56.508 56.100 -0.241 0.000 0.972 133 R CB -0.099 30.019 30.300 -0.303 0.000 0.869 133 R HN -0.007 nan 8.270 nan 0.000 0.437 134 V N -0.290 119.558 119.914 -0.110 0.000 2.358 134 V HA -0.069 4.050 4.120 -0.002 0.000 0.246 134 V C 0.556 176.702 176.094 0.086 0.000 1.047 134 V CA 1.117 63.444 62.300 0.045 0.000 1.035 134 V CB 0.138 31.973 31.823 0.020 0.000 0.658 134 V HN 0.013 nan 8.190 nan 0.000 0.452 135 V N 2.307 122.189 119.914 -0.053 0.000 2.239 135 V HA 0.329 4.447 4.120 -0.002 0.000 0.267 135 V C -2.517 173.493 176.094 -0.140 0.000 1.056 135 V CA -1.871 60.431 62.300 0.003 0.000 0.830 135 V CB 0.501 32.285 31.823 -0.066 0.000 1.090 135 V HN 0.327 nan 8.190 nan 0.000 0.459 136 P HA 0.078 nan 4.420 nan 0.000 0.267 136 P C -0.298 176.925 177.300 -0.128 0.000 1.200 136 P CA 0.126 63.069 63.100 -0.261 0.000 0.772 136 P CB 0.354 31.823 31.700 -0.385 0.000 0.855 137 Y N 0.665 120.952 120.300 -0.021 0.000 2.459 137 Y HA 0.293 4.841 4.550 -0.002 0.000 0.349 137 Y C 2.130 178.012 175.900 -0.030 0.000 1.266 137 Y CA 1.441 59.512 58.100 -0.049 0.000 1.483 137 Y CB -0.081 38.298 38.460 -0.135 0.000 1.362 137 Y HN 0.747 nan 8.280 nan 0.000 0.628 138 G N 0.371 109.274 108.800 0.172 0.000 2.159 138 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.227 138 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.227 138 G C -0.289 174.631 174.900 0.033 0.000 0.986 138 G CA -0.479 44.676 45.100 0.092 0.000 0.651 138 G HN 0.532 nan 8.290 nan 0.000 0.523 139 Q N 0.385 120.162 119.800 -0.038 0.000 2.243 139 Q HA 0.637 4.976 4.340 -0.002 0.000 0.252 139 Q C -0.110 175.819 176.000 -0.118 0.000 0.909 139 Q CA 0.314 55.969 55.803 -0.247 0.000 0.922 139 Q CB 1.890 30.166 28.738 -0.768 0.000 1.215 139 Q HN 0.368 nan 8.270 nan 0.000 0.427 140 S N 1.347 117.019 115.700 -0.047 0.000 2.547 140 S HA 0.439 4.908 4.470 -0.002 0.000 0.270 140 S C -0.971 173.650 174.600 0.036 0.000 1.150 140 S CA -0.625 57.635 58.200 0.100 0.000 0.850 140 S CB 0.623 63.891 63.200 0.114 0.000 1.118 140 S HN 0.556 nan 8.310 nan 0.000 0.461 141 F N 1.835 121.919 119.950 0.223 0.000 2.732 141 F HA 0.294 4.820 4.527 -0.002 0.000 0.303 141 F C 1.579 177.287 175.800 -0.153 0.000 1.110 141 F CA -0.025 57.904 58.000 -0.119 0.000 1.355 141 F CB 0.420 39.314 39.000 -0.176 0.000 1.081 141 F HN 0.480 nan 8.300 nan 0.000 0.565 142 Q N 0.100 119.997 119.800 0.161 0.000 2.345 142 Q HA 0.073 4.412 4.340 -0.002 0.000 0.176 142 Q C 0.310 176.393 176.000 0.138 0.000 0.723 142 Q CA -0.338 55.547 55.803 0.138 0.000 0.743 142 Q CB -0.444 28.366 28.738 0.120 0.000 1.260 142 Q HN 0.284 nan 8.270 nan 0.000 0.535 143 E N 0.722 120.981 120.200 0.098 0.000 2.406 143 E HA 0.249 4.598 4.350 -0.002 0.000 0.258 143 E C 0.235 176.864 176.600 0.048 0.000 1.043 143 E CA 0.719 57.157 56.400 0.064 0.000 0.929 143 E CB -0.118 29.608 29.700 0.044 0.000 0.969 143 E HN 0.578 nan 8.360 nan 0.000 0.462 144 G N 3.234 112.050 108.800 0.027 0.000 2.143 144 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.249 144 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.249 144 G C -0.365 174.499 174.900 -0.059 0.000 0.981 144 G CA 0.206 45.283 45.100 -0.039 0.000 0.665 144 G HN 0.697 nan 8.290 nan 0.000 0.528 145 Y N 0.685 120.925 120.300 -0.100 0.000 2.480 145 Y HA 0.471 5.020 4.550 -0.002 0.000 0.341 145 Y C 0.762 176.606 175.900 -0.094 0.000 1.031 145 Y CA -0.132 57.897 58.100 -0.118 0.000 1.295 145 Y CB 0.870 39.333 38.460 0.006 0.000 1.162 145 Y HN 0.552 nan 8.280 nan 0.000 0.523 146 A N 4.439 126.777 122.820 -0.804 0.000 2.594 146 A HA 0.470 4.788 4.320 -0.002 0.000 0.292 146 A C 1.183 178.351 177.584 -0.694 0.000 1.026 146 A CA 0.032 51.667 52.037 -0.671 0.000 0.983 146 A CB -0.813 17.965 19.000 -0.370 0.000 1.233 146 A HN 1.643 nan 8.150 nan 0.000 0.519 147 G N -0.101 107.994 108.800 -1.175 0.000 2.160 147 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.251 147 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.251 147 G C 0.040 174.984 174.900 0.075 0.000 1.008 147 G CA 0.684 45.621 45.100 -0.273 0.000 0.724 147 G HN 1.170 nan 8.290 nan 0.000 0.514 148 I N -0.741 119.698 120.570 -0.219 0.000 2.533 148 I HA 0.811 4.980 4.170 -0.002 0.000 0.290 148 I C -0.743 175.191 176.117 -0.305 0.000 1.056 148 I CA -1.489 59.784 61.300 -0.045 0.000 1.057 148 I CB 1.119 38.930 38.000 -0.314 0.000 1.240 148 I HN -0.074 nan 8.210 nan 0.000 0.423 149 F N 4.830 124.935 119.950 0.258 0.000 2.640 149 F HA 0.627 5.153 4.527 -0.001 0.000 0.324 149 F C -0.385 175.425 175.800 0.018 0.000 1.077 149 F CA -0.475 57.582 58.000 0.095 0.000 0.965 149 F CB 1.767 40.815 39.000 0.079 0.000 1.351 149 F HN 0.551 nan 8.300 nan 0.000 0.487 150 H N -1.487 117.289 119.070 -0.491 0.000 3.016 150 H HA 0.806 5.360 4.556 -0.002 0.000 0.362 150 H C -2.157 172.676 175.328 -0.825 0.000 1.233 150 H CA -1.167 54.569 56.048 -0.520 0.000 1.124 150 H CB 2.151 31.515 29.762 -0.663 0.000 1.850 150 H HN 0.403 nan 8.280 nan 0.000 0.549 151 F N -0.163 119.760 119.950 -0.045 0.000 2.631 151 F HA 0.372 4.898 4.527 -0.002 0.000 0.308 151 F C -0.926 174.904 175.800 0.050 0.000 1.097 151 F CA -0.786 57.199 58.000 -0.025 0.000 0.952 151 F CB 2.838 41.908 39.000 0.115 0.000 1.307 151 F HN 0.569 nan 8.300 nan 0.000 0.450 152 Q N 2.826 122.792 119.800 0.276 0.000 2.330 152 Q HA 0.721 5.060 4.340 -0.002 0.000 0.269 152 Q C -1.450 174.890 176.000 0.566 0.000 1.022 152 Q CA -0.740 55.262 55.803 0.333 0.000 0.796 152 Q CB 3.214 32.052 28.738 0.166 0.000 1.271 152 Q HN 0.535 nan 8.270 nan 0.000 0.450 153 L N 1.160 122.728 121.223 0.574 0.000 2.370 153 L HA 0.510 4.848 4.340 -0.002 0.000 0.266 153 L C -0.886 176.210 176.870 0.377 0.000 1.002 153 L CA -0.901 54.239 54.840 0.499 0.000 0.818 153 L CB 2.207 44.383 42.059 0.195 0.000 1.325 153 L HN 0.599 nan 8.230 nan 0.000 0.418 154 W N 3.899 125.089 121.300 -0.184 0.000 2.332 154 W HA 0.317 4.976 4.660 -0.002 0.000 0.306 154 W C -1.251 175.088 176.519 -0.300 0.000 1.149 154 W CA -0.223 56.792 57.345 -0.550 0.000 1.271 154 W CB 1.527 30.456 29.460 -0.884 0.000 1.243 154 W HN 0.489 nan 8.180 nan 0.000 0.459 155 Q N 6.438 125.931 119.800 -0.512 0.000 2.274 155 Q HA 0.171 4.510 4.340 -0.002 0.000 0.268 155 Q C -0.554 175.214 176.000 -0.387 0.000 1.015 155 Q CA -0.950 54.612 55.803 -0.401 0.000 0.775 155 Q CB 1.547 30.219 28.738 -0.111 0.000 1.256 155 Q HN 0.539 nan 8.270 nan 0.000 0.442 156 F N 1.100 120.849 119.950 -0.336 0.000 2.969 156 F HA -0.240 4.285 4.527 -0.002 0.000 0.273 156 F C 1.228 176.782 175.800 -0.409 0.000 0.986 156 F CA 1.201 59.040 58.000 -0.269 0.000 0.926 156 F CB -1.895 37.003 39.000 -0.170 0.000 0.887 156 F HN 0.943 nan 8.300 nan 0.000 0.816 157 G N -0.003 108.467 108.800 -0.549 0.000 2.179 157 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.257 157 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.257 157 G C 0.035 174.320 174.900 -1.024 0.000 1.010 157 G CA 0.569 45.305 45.100 -0.607 0.000 0.736 157 G HN 1.078 nan 8.290 nan 0.000 0.513 158 E N -1.463 117.923 120.200 -1.357 0.000 2.392 158 E HA 0.448 4.797 4.350 -0.002 0.000 0.279 158 E C -0.799 175.301 176.600 -0.834 0.000 0.964 158 E CA -1.599 54.214 56.400 -0.978 0.000 0.777 158 E CB 0.824 30.320 29.700 -0.341 0.000 1.249 158 E HN 0.195 nan 8.360 nan 0.000 0.449 159 W N 2.270 123.443 121.300 -0.212 0.000 2.253 159 W HA 0.348 5.007 4.660 -0.002 0.000 0.322 159 W C 0.167 176.717 176.519 0.051 0.000 1.342 159 W CA -0.315 57.082 57.345 0.086 0.000 1.218 159 W CB 1.316 30.909 29.460 0.222 0.000 1.205 159 W HN 0.411 nan 8.180 nan 0.000 0.551 160 V N 0.811 120.937 119.914 0.354 0.000 2.735 160 V HA 0.473 4.591 4.120 -0.002 0.000 0.310 160 V C -1.091 175.168 176.094 0.274 0.000 1.061 160 V CA -1.150 61.304 62.300 0.257 0.000 0.913 160 V CB 1.892 33.839 31.823 0.207 0.000 1.005 160 V HN 0.466 nan 8.190 nan 0.000 0.428 161 D N 2.777 123.328 120.400 0.250 0.000 2.317 161 D HA 0.580 5.218 4.640 -0.002 0.000 0.234 161 D C -0.628 175.830 176.300 0.263 0.000 1.112 161 D CA -0.134 54.011 54.000 0.242 0.000 0.840 161 D CB 1.649 42.583 40.800 0.223 0.000 1.078 161 D HN 0.645 nan 8.370 nan 0.000 0.486 162 V N 5.167 125.228 119.914 0.245 0.000 2.384 162 V HA 0.349 4.468 4.120 -0.002 0.000 0.287 162 V C 0.346 176.635 176.094 0.325 0.000 1.020 162 V CA -0.900 61.550 62.300 0.250 0.000 0.850 162 V CB 1.225 33.081 31.823 0.056 0.000 0.987 162 V HN 0.501 nan 8.190 nan 0.000 0.436 163 V N 4.796 124.918 119.914 0.346 0.000 2.837 163 V HA 0.947 5.065 4.120 -0.002 0.000 0.310 163 V C -0.175 176.201 176.094 0.469 0.000 1.059 163 V CA -0.397 62.128 62.300 0.375 0.000 1.004 163 V CB 1.813 33.794 31.823 0.264 0.000 1.045 163 V HN 0.962 nan 8.190 nan 0.000 0.465 164 V N 0.580 120.828 119.914 0.557 0.000 3.049 164 V HA 0.729 4.847 4.120 -0.002 0.000 0.309 164 V C -0.744 175.779 176.094 0.713 0.000 1.148 164 V CA -0.512 62.157 62.300 0.615 0.000 0.990 164 V CB 1.568 33.739 31.823 0.579 0.000 1.039 164 V HN 1.208 nan 8.190 nan 0.000 0.430 165 D N 0.879 121.663 120.400 0.641 0.000 2.354 165 D HA 0.310 4.949 4.640 -0.002 0.000 0.247 165 D C 0.268 176.914 176.300 0.577 0.000 1.138 165 D CA 0.003 54.347 54.000 0.573 0.000 0.958 165 D CB 0.962 41.898 40.800 0.227 0.000 1.144 165 D HN 0.775 nan 8.370 nan 0.000 0.458 166 D N 0.167 120.923 120.400 0.594 0.000 2.395 166 D HA 0.046 4.685 4.640 -0.002 0.000 0.226 166 D C 0.174 176.753 176.300 0.466 0.000 1.146 166 D CA -0.453 53.907 54.000 0.600 0.000 0.830 166 D CB -0.675 40.595 40.800 0.784 0.000 0.958 166 D HN 0.305 nan 8.370 nan 0.000 0.501 167 L N 0.719 122.201 121.223 0.432 0.000 2.477 167 L HA 0.184 4.522 4.340 -0.002 0.000 0.272 167 L C 0.101 177.338 176.870 0.612 0.000 1.157 167 L CA 0.127 55.235 54.840 0.447 0.000 0.889 167 L CB 0.424 42.704 42.059 0.369 0.000 1.158 167 L HN -0.056 nan 8.230 nan 0.000 0.473 168 L N 5.902 127.391 121.223 0.443 0.000 2.362 168 L HA 0.509 4.848 4.340 -0.002 0.000 0.271 168 L C -2.304 174.523 176.870 -0.071 0.000 1.002 168 L CA -2.107 52.901 54.840 0.281 0.000 0.818 168 L CB 2.069 44.281 42.059 0.255 0.000 1.298 168 L HN 0.318 nan 8.230 nan 0.000 0.420 169 P HA 0.092 nan 4.420 nan 0.000 0.266 169 P C -0.860 176.175 177.300 -0.441 0.000 1.215 169 P CA -0.021 62.632 63.100 -0.745 0.000 0.763 169 P CB 0.582 31.757 31.700 -0.876 0.000 0.806 170 T N 0.605 114.945 114.554 -0.357 0.000 2.906 170 T HA 0.644 4.992 4.350 -0.002 0.000 0.295 170 T C -0.940 173.604 174.700 -0.261 0.000 1.075 170 T CA -1.024 60.922 62.100 -0.258 0.000 1.005 170 T CB 1.978 70.765 68.868 -0.135 0.000 1.136 170 T HN 0.134 nan 8.240 nan 0.000 0.498 171 K N 0.785 121.044 120.400 -0.234 0.000 2.507 171 K HA 0.375 4.694 4.320 -0.002 0.000 0.251 171 K C -1.044 175.462 176.600 -0.157 0.000 0.943 171 K CA -0.635 55.531 56.287 -0.202 0.000 0.794 171 K CB 1.088 33.455 32.500 -0.222 0.000 1.188 171 K HN 0.819 nan 8.250 nan 0.000 0.428 172 D N 2.506 122.831 120.400 -0.125 0.000 2.708 172 D HA -0.189 4.449 4.640 -0.002 0.000 0.236 172 D C 0.624 176.871 176.300 -0.088 0.000 1.146 172 D CA 1.696 55.639 54.000 -0.096 0.000 0.662 172 D CB -1.220 39.525 40.800 -0.091 0.000 1.059 172 D HN 1.098 nan 8.370 nan 0.000 0.428 173 G N -0.750 108.000 108.800 -0.083 0.000 2.166 173 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 173 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 173 G C 0.184 175.041 174.900 -0.071 0.000 0.986 173 G CA 0.887 45.949 45.100 -0.062 0.000 0.683 173 G HN 0.456 nan 8.290 nan 0.000 0.527 174 K N -0.008 120.323 120.400 -0.115 0.000 2.259 174 K HA 0.563 4.882 4.320 -0.002 0.000 0.252 174 K C 0.619 177.106 176.600 -0.189 0.000 0.936 174 K CA -1.009 55.188 56.287 -0.151 0.000 0.810 174 K CB 2.070 34.450 32.500 -0.199 0.000 1.143 174 K HN 0.163 nan 8.250 nan 0.000 0.427 175 L N 2.166 123.284 121.223 -0.175 0.000 2.525 175 L HA -0.067 4.271 4.340 -0.002 0.000 0.278 175 L C 1.669 178.341 176.870 -0.329 0.000 1.218 175 L CA -0.234 54.490 54.840 -0.192 0.000 0.878 175 L CB 0.194 42.205 42.059 -0.082 0.000 1.127 175 L HN 0.430 nan 8.230 nan 0.000 0.492 176 V N 3.036 122.662 119.914 -0.480 0.000 2.488 176 V HA -0.128 3.990 4.120 -0.002 0.000 0.246 176 V C 0.958 176.609 176.094 -0.738 0.000 1.046 176 V CA 1.392 63.239 62.300 -0.755 0.000 1.053 176 V CB -0.431 30.657 31.823 -1.225 0.000 0.679 176 V HN 0.519 nan 8.190 nan 0.000 0.458 177 F N -1.471 118.386 119.950 -0.155 0.000 2.906 177 F HA 0.458 4.983 4.527 -0.002 0.000 0.191 177 F C 0.541 176.360 175.800 0.032 0.000 1.351 177 F CA -0.735 57.217 58.000 -0.081 0.000 0.928 177 F CB -0.491 38.428 39.000 -0.135 0.000 2.092 177 F HN -0.338 nan 8.300 nan 0.000 0.523 178 V N 1.945 121.994 119.914 0.226 0.000 2.740 178 V HA 0.212 4.330 4.120 -0.002 0.000 0.303 178 V C -0.401 175.712 176.094 0.032 0.000 1.054 178 V CA 0.030 62.351 62.300 0.035 0.000 1.106 178 V CB 0.102 31.861 31.823 -0.107 0.000 0.957 178 V HN 0.700 nan 8.190 nan 0.000 0.486 179 H N 2.873 121.845 119.070 -0.163 0.000 2.977 179 H HA 0.562 5.116 4.556 -0.002 0.000 0.350 179 H C -0.772 174.405 175.328 -0.252 0.000 1.238 179 H CA -0.734 55.178 56.048 -0.226 0.000 1.124 179 H CB 1.529 31.174 29.762 -0.194 0.000 1.866 179 H HN 0.553 nan 8.280 nan 0.000 0.550 180 S N -0.895 114.659 115.700 -0.243 0.000 2.617 180 S HA 0.522 4.991 4.470 -0.002 0.000 0.283 180 S C 1.257 175.780 174.600 -0.129 0.000 1.189 180 S CA 0.015 58.066 58.200 -0.249 0.000 1.036 180 S CB 1.042 64.085 63.200 -0.261 0.000 1.014 180 S HN 0.812 nan 8.310 nan 0.000 0.522 181 A N 2.980 125.739 122.820 -0.103 0.000 1.972 181 A HA -0.006 4.313 4.320 -0.002 0.000 0.219 181 A C 0.989 178.554 177.584 -0.031 0.000 1.169 181 A CA 1.084 53.098 52.037 -0.039 0.000 0.635 181 A CB -0.545 18.440 19.000 -0.025 0.000 0.810 181 A HN 0.866 nan 8.150 nan 0.000 0.446 182 Q N -0.199 119.572 119.800 -0.050 0.000 2.344 182 Q HA 0.364 4.702 4.340 -0.002 0.000 0.253 182 Q C 1.269 177.205 176.000 -0.107 0.000 1.050 182 Q CA -0.004 55.770 55.803 -0.049 0.000 0.912 182 Q CB 0.943 29.671 28.738 -0.016 0.000 1.258 182 Q HN 0.444 nan 8.270 nan 0.000 0.443 183 G N 3.385 112.132 108.800 -0.089 0.000 2.499 183 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.221 183 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.221 183 G C 0.847 175.620 174.900 -0.212 0.000 1.109 183 G CA 1.070 46.092 45.100 -0.130 0.000 0.749 183 G HN 0.825 nan 8.290 nan 0.000 0.568 184 N N -0.899 117.717 118.700 -0.141 0.000 2.230 184 N HA 0.149 4.887 4.740 -0.002 0.000 0.202 184 N C 0.382 175.839 175.510 -0.088 0.000 1.119 184 N CA -0.229 52.801 53.050 -0.033 0.000 0.851 184 N CB 0.385 38.915 38.487 0.072 0.000 0.990 184 N HN 0.335 nan 8.380 nan 0.000 0.497 185 E N 0.196 120.192 120.200 -0.340 0.000 2.175 185 E HA 0.161 4.510 4.350 -0.002 0.000 0.278 185 E C -0.878 175.392 176.600 -0.550 0.000 0.969 185 E CA -0.694 55.590 56.400 -0.193 0.000 0.796 185 E CB 0.679 30.352 29.700 -0.045 0.000 1.104 185 E HN 0.251 nan 8.360 nan 0.000 0.395 186 F N 3.459 123.440 119.950 0.052 0.000 2.767 186 F HA 0.098 4.624 4.527 -0.002 0.000 0.323 186 F C 1.543 177.257 175.800 -0.143 0.000 1.091 186 F CA -0.788 57.221 58.000 0.015 0.000 1.192 186 F CB 0.075 39.199 39.000 0.206 0.000 1.056 186 F HN 0.646 nan 8.300 nan 0.000 0.571 187 W N 1.448 122.544 121.300 -0.340 0.000 2.321 187 W HA -0.257 4.402 4.660 -0.003 0.000 0.306 187 W C 1.900 178.272 176.519 -0.244 0.000 1.217 187 W CA 1.739 58.642 57.345 -0.736 0.000 1.257 187 W CB -1.591 27.152 29.460 -1.195 0.000 1.145 187 W HN 0.169 nan 8.180 nan 0.000 0.509 188 S N 1.682 116.492 115.700 -1.483 0.000 2.387 188 S HA 0.029 4.498 4.470 -0.002 0.000 0.226 188 S C 2.254 176.521 174.600 -0.555 0.000 1.026 188 S CA 1.453 58.856 58.200 -1.328 0.000 0.972 188 S CB -1.056 61.195 63.200 -1.582 0.000 0.814 188 S HN 0.353 nan 8.310 nan 0.000 0.477 189 A N 1.895 124.515 122.820 -0.333 0.000 1.940 189 A HA 0.086 4.405 4.320 -0.002 0.000 0.219 189 A C 2.289 179.915 177.584 0.069 0.000 1.176 189 A CA 1.508 53.523 52.037 -0.037 0.000 0.631 189 A CB -0.786 18.283 19.000 0.115 0.000 0.814 189 A HN 0.549 nan 8.150 nan 0.000 0.446 190 L N -1.429 119.842 121.223 0.081 0.000 2.162 190 L HA -0.037 4.302 4.340 -0.002 0.000 0.205 190 L C 2.440 179.208 176.870 -0.171 0.000 1.086 190 L CA 0.603 55.575 54.840 0.221 0.000 0.778 190 L CB -0.389 41.986 42.059 0.528 0.000 0.928 190 L HN 0.438 nan 8.230 nan 0.000 0.446 191 L N 0.348 121.209 121.223 -0.603 0.000 2.012 191 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 191 L C 2.424 179.024 176.870 -0.449 0.000 1.073 191 L CA 1.905 56.089 54.840 -1.093 0.000 0.748 191 L CB -0.669 40.992 42.059 -0.664 0.000 0.891 191 L HN 0.302 nan 8.230 nan 0.000 0.431 192 E N -0.553 119.490 120.200 -0.262 0.000 2.153 192 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 192 E C 2.226 178.755 176.600 -0.117 0.000 0.988 192 E CA 1.218 57.532 56.400 -0.144 0.000 0.811 192 E CB -0.070 29.577 29.700 -0.089 0.000 0.746 192 E HN 0.566 nan 8.360 nan 0.000 0.466 193 K N 0.068 120.449 120.400 -0.031 0.000 2.057 193 K HA -0.110 4.208 4.320 -0.002 0.000 0.206 193 K C 2.018 178.539 176.600 -0.132 0.000 1.050 193 K CA 1.081 57.364 56.287 -0.006 0.000 0.935 193 K CB -0.131 32.572 32.500 0.339 0.000 0.715 193 K HN 0.125 nan 8.250 nan 0.000 0.439 194 A N 0.123 122.894 122.820 -0.081 0.000 1.930 194 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 194 A C 2.023 179.507 177.584 -0.167 0.000 1.175 194 A CA 1.193 53.187 52.037 -0.071 0.000 0.627 194 A CB -0.784 18.258 19.000 0.070 0.000 0.815 194 A HN 0.542 nan 8.150 nan 0.000 0.443 195 Y N 0.296 120.451 120.300 -0.240 0.000 2.200 195 Y HA -0.040 4.508 4.550 -0.002 0.000 0.290 195 Y C 2.732 178.464 175.900 -0.280 0.000 1.137 195 Y CA 1.195 59.167 58.100 -0.213 0.000 1.163 195 Y CB -0.320 38.042 38.460 -0.163 0.000 0.988 195 Y HN 0.331 nan 8.280 nan 0.000 0.518 196 A N 0.447 123.149 122.820 -0.196 0.000 1.917 196 A HA -0.313 4.006 4.320 -0.002 0.000 0.219 196 A C 2.246 179.509 177.584 -0.536 0.000 1.182 196 A CA 2.210 54.033 52.037 -0.356 0.000 0.633 196 A CB -0.867 17.688 19.000 -0.741 0.000 0.819 196 A HN 0.539 nan 8.150 nan 0.000 0.448 197 K N -0.011 119.811 120.400 -0.964 0.000 2.020 197 K HA -0.167 4.151 4.320 -0.002 0.000 0.212 197 K C 1.889 178.233 176.600 -0.425 0.000 1.050 197 K CA 2.261 57.828 56.287 -1.200 0.000 0.929 197 K CB -0.509 31.437 32.500 -0.923 0.000 0.714 197 K HN 0.507 nan 8.250 nan 0.000 0.443 198 V N -0.512 119.164 119.914 -0.396 0.000 2.720 198 V HA -0.137 3.981 4.120 -0.002 0.000 0.256 198 V C 1.146 177.147 176.094 -0.155 0.000 1.082 198 V CA 1.900 64.005 62.300 -0.325 0.000 1.101 198 V CB -0.570 30.907 31.823 -0.576 0.000 0.693 198 V HN 0.323 nan 8.190 nan 0.000 0.479 199 N N 0.305 118.908 118.700 -0.161 0.000 2.236 199 N HA 0.262 5.000 4.740 -0.002 0.000 0.196 199 N C 1.518 177.073 175.510 0.074 0.000 1.114 199 N CA 0.948 53.982 53.050 -0.026 0.000 0.859 199 N CB 1.278 39.775 38.487 0.016 0.000 0.982 199 N HN 0.749 nan 8.380 nan 0.000 0.493 200 G N 0.966 109.822 108.800 0.093 0.000 2.279 200 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.223 200 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.223 200 G C 0.082 175.255 174.900 0.456 0.000 1.015 200 G CA 0.391 45.645 45.100 0.257 0.000 0.621 200 G HN 0.634 nan 8.290 nan 0.000 0.506 201 S N -2.151 113.776 115.700 0.379 0.000 2.627 201 S HA 0.550 5.019 4.470 -0.002 0.000 0.268 201 S C 0.214 174.977 174.600 0.271 0.000 1.130 201 S CA 0.109 58.596 58.200 0.478 0.000 0.819 201 S CB 0.443 63.888 63.200 0.409 0.000 1.100 201 S HN 0.468 nan 8.310 nan 0.000 0.465 202 Y N 0.922 121.360 120.300 0.230 0.000 2.181 202 Y HA -0.039 4.509 4.550 -0.002 0.000 0.288 202 Y C 2.719 178.613 175.900 -0.010 0.000 1.146 202 Y CA 2.110 60.193 58.100 -0.028 0.000 1.164 202 Y CB -0.122 38.119 38.460 -0.365 0.000 0.982 202 Y HN 0.954 nan 8.280 nan 0.000 0.515 203 E N 0.254 120.590 120.200 0.227 0.000 2.153 203 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 203 E C 2.213 178.938 176.600 0.210 0.000 0.988 203 E CA 0.872 57.392 56.400 0.201 0.000 0.811 203 E CB -0.220 29.610 29.700 0.216 0.000 0.746 203 E HN 0.404 nan 8.360 nan 0.000 0.466 204 A N 0.676 123.631 122.820 0.225 0.000 2.139 204 A HA -0.134 4.184 4.320 -0.002 0.000 0.221 204 A C 1.904 179.634 177.584 0.244 0.000 1.159 204 A CA 0.981 53.139 52.037 0.203 0.000 0.662 204 A CB -0.452 18.659 19.000 0.185 0.000 0.796 204 A HN 0.360 nan 8.150 nan 0.000 0.463 205 L N -0.871 120.509 121.223 0.261 0.000 2.607 205 L HA 0.125 4.463 4.340 -0.002 0.000 0.228 205 L C 1.028 178.158 176.870 0.435 0.000 1.123 205 L CA -0.092 54.979 54.840 0.384 0.000 0.890 205 L CB 0.082 42.236 42.059 0.158 0.000 1.103 205 L HN 0.255 nan 8.230 nan 0.000 0.468 206 S N 1.046 116.925 115.700 0.298 0.000 2.422 206 S HA 0.498 4.967 4.470 -0.002 0.000 0.283 206 S C 0.472 175.218 174.600 0.244 0.000 1.163 206 S CA 0.150 58.508 58.200 0.263 0.000 1.054 206 S CB -0.033 63.279 63.200 0.187 0.000 0.967 206 S HN 0.533 nan 8.310 nan 0.000 0.499 207 G N 3.143 112.114 108.800 0.286 0.000 3.396 207 G HA2 0.322 4.281 3.960 -0.002 0.000 0.682 207 G HA3 0.322 4.281 3.960 -0.002 0.000 0.682 207 G C 0.038 174.819 174.900 -0.198 0.000 0.924 207 G CA -0.354 44.806 45.100 0.101 0.000 0.770 207 G HN 1.371 nan 8.290 nan 0.000 0.484 208 G N -0.568 107.848 108.800 -0.640 0.000 2.428 208 G HA2 0.688 4.647 3.960 -0.002 0.000 0.305 208 G HA3 0.688 4.647 3.960 -0.002 0.000 0.305 208 G C -0.738 173.507 174.900 -1.093 0.000 1.260 208 G CA 0.437 44.692 45.100 -1.407 0.000 0.853 208 G HN 2.193 nan 8.290 nan 0.000 0.480 209 C N 0.603 119.227 119.300 -1.127 0.000 2.340 209 C HA 0.678 5.137 4.460 -0.002 0.000 0.323 209 C C 2.004 176.841 174.990 -0.256 0.000 1.260 209 C CA 0.550 59.265 59.018 -0.505 0.000 1.464 209 C CB 0.192 27.684 27.740 -0.412 0.000 2.156 209 C HN 0.822 nan 8.230 nan 0.000 0.476 210 T N 2.789 117.251 114.554 -0.153 0.000 2.699 210 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 210 T C 2.018 176.344 174.700 -0.622 0.000 1.036 210 T CA 2.329 64.237 62.100 -0.319 0.000 1.147 210 T CB -0.106 68.482 68.868 -0.466 0.000 0.862 210 T HN 0.812 nan 8.240 nan 0.000 0.446 211 S N 0.908 116.365 115.700 -0.405 0.000 2.380 211 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 211 S C 2.108 176.690 174.600 -0.030 0.000 1.043 211 S CA 1.366 59.495 58.200 -0.118 0.000 1.038 211 S CB -0.346 62.846 63.200 -0.014 0.000 0.872 211 S HN 0.604 nan 8.310 nan 0.000 0.456 212 E N 0.684 120.833 120.200 -0.085 0.000 2.058 212 E HA -0.156 4.192 4.350 -0.002 0.000 0.194 212 E C 2.364 178.986 176.600 0.038 0.000 0.997 212 E CA 1.163 57.541 56.400 -0.038 0.000 0.801 212 E CB -0.248 29.385 29.700 -0.112 0.000 0.746 212 E HN 0.540 nan 8.360 nan 0.000 0.450 213 A N 0.832 123.693 122.820 0.067 0.000 1.930 213 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 213 A C 1.858 179.314 177.584 -0.213 0.000 1.175 213 A CA 0.829 52.743 52.037 -0.206 0.000 0.627 213 A CB -0.520 18.271 19.000 -0.349 0.000 0.815 213 A HN 0.127 nan 8.150 nan 0.000 0.443 214 F N 0.665 120.590 119.950 -0.041 0.000 2.095 214 F HA -0.152 4.373 4.527 -0.002 0.000 0.298 214 F C 2.404 178.220 175.800 0.027 0.000 1.104 214 F CA 1.490 59.526 58.000 0.060 0.000 1.232 214 F CB -1.103 37.932 39.000 0.058 0.000 0.987 214 F HN 0.392 nan 8.300 nan 0.000 0.475 215 E N -0.320 119.999 120.200 0.198 0.000 2.106 215 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 215 E C 1.676 178.303 176.600 0.044 0.000 0.984 215 E CA 1.299 57.739 56.400 0.066 0.000 0.806 215 E CB -0.210 29.518 29.700 0.048 0.000 0.750 215 E HN 0.311 nan 8.360 nan 0.000 0.458 216 D N -0.095 120.316 120.400 0.018 0.000 2.264 216 D HA -0.110 4.529 4.640 -0.002 0.000 0.208 216 D C 1.160 177.570 176.300 0.183 0.000 0.966 216 D CA 0.819 54.834 54.000 0.024 0.000 0.864 216 D CB -0.031 40.734 40.800 -0.059 0.000 0.933 216 D HN 0.148 nan 8.370 nan 0.000 0.499 217 F N -0.101 119.994 119.950 0.242 0.000 2.754 217 F HA 0.116 4.641 4.527 -0.002 0.000 0.297 217 F C 2.134 178.119 175.800 0.308 0.000 1.122 217 F CA 0.577 58.747 58.000 0.284 0.000 1.400 217 F CB -0.156 38.978 39.000 0.224 0.000 1.117 217 F HN -0.010 nan 8.300 nan 0.000 0.587 218 T N -6.003 108.711 114.554 0.267 0.000 3.051 218 T HA 0.369 4.718 4.350 -0.002 0.000 0.254 218 T C 1.732 176.241 174.700 -0.319 0.000 0.916 218 T CA 0.600 62.771 62.100 0.119 0.000 0.894 218 T CB 0.263 69.157 68.868 0.045 0.000 1.251 218 T HN 0.215 nan 8.240 nan 0.000 0.517 219 G N 1.373 109.665 108.800 -0.848 0.000 2.168 219 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.263 219 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.263 219 G C 0.588 175.072 174.900 -0.693 0.000 0.977 219 G CA 0.222 44.368 45.100 -1.590 0.000 0.659 219 G HN 1.087 nan 8.290 nan 0.000 0.533 220 G N -1.499 107.097 108.800 -0.339 0.000 2.621 220 G HA2 0.618 4.577 3.960 -0.002 0.000 0.271 220 G HA3 0.618 4.577 3.960 -0.002 0.000 0.271 220 G C -0.256 174.582 174.900 -0.104 0.000 1.236 220 G CA 0.138 45.130 45.100 -0.180 0.000 0.958 220 G HN 0.959 nan 8.290 nan 0.000 0.512 221 V N -0.432 119.451 119.914 -0.051 0.000 2.604 221 V HA 0.517 4.636 4.120 -0.002 0.000 0.305 221 V C -0.023 176.090 176.094 0.032 0.000 1.043 221 V CA -0.594 61.703 62.300 -0.005 0.000 0.888 221 V CB 2.062 33.882 31.823 -0.006 0.000 0.995 221 V HN 0.800 nan 8.190 nan 0.000 0.429 222 T N 3.994 118.592 114.554 0.073 0.000 2.794 222 T HA 0.494 4.842 4.350 -0.002 0.000 0.280 222 T C -0.518 174.249 174.700 0.113 0.000 0.987 222 T CA -0.533 61.643 62.100 0.126 0.000 0.993 222 T CB 1.402 70.389 68.868 0.199 0.000 0.939 222 T HN 0.648 nan 8.240 nan 0.000 0.449 223 E N 2.350 122.608 120.200 0.097 0.000 2.212 223 E HA 0.367 4.715 4.350 -0.002 0.000 0.268 223 E C -0.910 175.679 176.600 -0.018 0.000 0.902 223 E CA -0.867 55.521 56.400 -0.019 0.000 0.779 223 E CB 1.824 31.451 29.700 -0.121 0.000 1.172 223 E HN 0.659 nan 8.360 nan 0.000 0.409 224 W N 3.215 124.331 121.300 -0.306 0.000 2.706 224 W HA 0.513 5.172 4.660 -0.002 0.000 0.346 224 W C -1.745 174.453 176.519 -0.535 0.000 1.071 224 W CA -0.868 56.335 57.345 -0.236 0.000 1.206 224 W CB 0.244 29.650 29.460 -0.090 0.000 1.413 224 W HN 0.443 nan 8.180 nan 0.000 0.542 225 Y N 1.803 122.125 120.300 0.036 0.000 2.350 225 Y HA 0.144 4.692 4.550 -0.002 0.000 0.338 225 Y C 0.158 176.096 175.900 0.065 0.000 0.961 225 Y CA -0.742 57.270 58.100 -0.148 0.000 1.100 225 Y CB 1.349 39.804 38.460 -0.009 0.000 1.179 225 Y HN 0.320 nan 8.280 nan 0.000 0.454 226 D N 3.829 124.245 120.400 0.027 0.000 2.336 226 D HA 0.113 4.751 4.640 -0.002 0.000 0.249 226 D C 0.640 177.015 176.300 0.124 0.000 1.213 226 D CA 0.279 54.401 54.000 0.203 0.000 0.870 226 D CB 1.030 41.923 40.800 0.154 0.000 1.076 226 D HN 0.708 nan 8.370 nan 0.000 0.483 227 L N 3.003 124.286 121.223 0.100 0.000 2.291 227 L HA -0.138 4.201 4.340 -0.002 0.000 0.214 227 L C 1.780 178.636 176.870 -0.024 0.000 1.120 227 L CA 0.690 55.533 54.840 0.006 0.000 0.799 227 L CB -0.050 41.929 42.059 -0.132 0.000 0.925 227 L HN 0.347 nan 8.230 nan 0.000 0.446 228 Q N 0.046 119.848 119.800 0.004 0.000 2.451 228 Q HA -0.021 4.317 4.340 -0.002 0.000 0.206 228 Q C 0.723 176.732 176.000 0.015 0.000 0.947 228 Q CA 0.791 56.594 55.803 -0.001 0.000 0.937 228 Q CB 0.285 29.027 28.738 0.006 0.000 1.025 228 Q HN 0.317 nan 8.270 nan 0.000 0.511 229 K N -0.481 119.936 120.400 0.029 0.000 2.792 229 K HA 0.425 4.744 4.320 -0.002 0.000 0.207 229 K C -0.602 176.020 176.600 0.037 0.000 1.103 229 K CA -0.278 56.025 56.287 0.026 0.000 1.048 229 K CB 1.159 33.670 32.500 0.019 0.000 0.777 229 K HN -0.006 nan 8.250 nan 0.000 0.468 230 A N 3.183 126.033 122.820 0.051 0.000 2.540 230 A HA 0.150 4.468 4.320 -0.002 0.000 0.239 230 A C -1.845 175.785 177.584 0.076 0.000 1.061 230 A CA -0.792 51.294 52.037 0.083 0.000 0.758 230 A CB -0.473 18.584 19.000 0.095 0.000 0.991 230 A HN 0.112 nan 8.150 nan 0.000 0.502 231 P HA 0.059 nan 4.420 nan 0.000 0.268 231 P C 0.925 178.264 177.300 0.065 0.000 1.208 231 P CA 0.319 63.455 63.100 0.059 0.000 0.777 231 P CB 0.634 32.368 31.700 0.056 0.000 0.875 232 S N 0.122 115.854 115.700 0.053 0.000 2.447 232 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 232 S C 1.011 175.643 174.600 0.052 0.000 1.006 232 S CA 0.998 59.234 58.200 0.060 0.000 0.957 232 S CB -0.716 62.508 63.200 0.041 0.000 0.773 232 S HN 0.632 nan 8.310 nan 0.000 0.507 233 D N 0.779 121.194 120.400 0.025 0.000 2.395 233 D HA 0.107 4.746 4.640 -0.002 0.000 0.226 233 D C 1.420 177.694 176.300 -0.042 0.000 1.146 233 D CA -0.304 53.693 54.000 -0.006 0.000 0.830 233 D CB -0.324 40.466 40.800 -0.017 0.000 0.958 233 D HN 0.395 nan 8.370 nan 0.000 0.501 234 L N -0.390 120.830 121.223 -0.005 0.000 2.083 234 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 234 L C 2.031 178.797 176.870 -0.173 0.000 1.083 234 L CA 1.123 55.919 54.840 -0.073 0.000 0.752 234 L CB -0.311 41.820 42.059 0.120 0.000 0.899 234 L HN 0.066 nan 8.230 nan 0.000 0.433 235 Y N 0.280 120.304 120.300 -0.460 0.000 2.242 235 Y HA -0.285 4.264 4.550 -0.002 0.000 0.291 235 Y C 2.779 178.430 175.900 -0.414 0.000 1.137 235 Y CA 1.422 59.064 58.100 -0.763 0.000 1.181 235 Y CB 0.102 37.904 38.460 -1.097 0.000 0.989 235 Y HN 0.243 nan 8.280 nan 0.000 0.527 236 Q N 0.326 119.994 119.800 -0.219 0.000 2.124 236 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 236 Q C 2.384 178.245 176.000 -0.233 0.000 0.977 236 Q CA 1.831 57.510 55.803 -0.207 0.000 0.850 236 Q CB -0.421 28.256 28.738 -0.103 0.000 0.901 236 Q HN 0.628 nan 8.270 nan 0.000 0.429 237 I N 0.187 120.624 120.570 -0.221 0.000 2.226 237 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 237 I C 2.206 178.178 176.117 -0.242 0.000 1.100 237 I CA 0.936 62.114 61.300 -0.203 0.000 1.374 237 I CB -0.235 37.627 38.000 -0.230 0.000 1.057 237 I HN 0.127 nan 8.210 nan 0.000 0.413 238 I N 0.329 120.696 120.570 -0.338 0.000 2.202 238 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 238 I C 2.460 178.349 176.117 -0.381 0.000 1.091 238 I CA 1.385 62.470 61.300 -0.359 0.000 1.368 238 I CB -0.280 37.454 38.000 -0.444 0.000 1.058 238 I HN 0.162 nan 8.210 nan 0.000 0.410 239 L N 0.507 121.432 121.223 -0.497 0.000 2.013 239 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 239 L C 2.611 179.339 176.870 -0.238 0.000 1.073 239 L CA 1.705 56.309 54.840 -0.393 0.000 0.753 239 L CB -0.635 41.186 42.059 -0.396 0.000 0.890 239 L HN 0.222 nan 8.230 nan 0.000 0.432 240 K N -0.286 119.992 120.400 -0.202 0.000 2.097 240 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 240 K C 2.236 178.762 176.600 -0.124 0.000 1.050 240 K CA 1.216 57.420 56.287 -0.138 0.000 0.938 240 K CB -0.234 32.199 32.500 -0.111 0.000 0.718 240 K HN 0.284 nan 8.250 nan 0.000 0.442 241 A N 1.674 124.413 122.820 -0.136 0.000 1.902 241 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 241 A C 2.164 179.672 177.584 -0.127 0.000 1.181 241 A CA 1.289 53.256 52.037 -0.117 0.000 0.623 241 A CB -0.638 18.296 19.000 -0.109 0.000 0.818 241 A HN 0.143 nan 8.150 nan 0.000 0.443 242 L N -0.966 120.166 121.223 -0.151 0.000 2.093 242 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 242 L C 2.612 179.414 176.870 -0.114 0.000 1.085 242 L CA 1.551 56.306 54.840 -0.141 0.000 0.755 242 L CB -0.453 41.509 42.059 -0.161 0.000 0.904 242 L HN 0.537 nan 8.230 nan 0.000 0.435 243 E N 0.617 120.750 120.200 -0.111 0.000 2.058 243 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 243 E C 2.196 178.752 176.600 -0.074 0.000 0.997 243 E CA 1.277 57.625 56.400 -0.086 0.000 0.801 243 E CB 0.078 29.728 29.700 -0.083 0.000 0.746 243 E HN 0.393 nan 8.360 nan 0.000 0.450 244 R N -1.100 119.354 120.500 -0.077 0.000 2.316 244 R HA -0.022 4.316 4.340 -0.002 0.000 0.202 244 R C 1.314 177.572 176.300 -0.071 0.000 1.029 244 R CA 0.546 56.606 56.100 -0.067 0.000 1.018 244 R CB 0.122 30.382 30.300 -0.067 0.000 0.888 244 R HN 0.385 nan 8.270 nan 0.000 0.471 245 G N 0.524 109.275 108.800 -0.083 0.000 2.141 245 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.242 245 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.242 245 G C 0.083 174.915 174.900 -0.113 0.000 0.982 245 G CA 0.208 45.255 45.100 -0.088 0.000 0.662 245 G HN 0.322 nan 8.290 nan 0.000 0.527 246 S N -0.051 115.573 115.700 -0.126 0.000 2.584 246 S HA 0.543 5.012 4.470 -0.002 0.000 0.270 246 S C 0.737 175.194 174.600 -0.237 0.000 1.346 246 S CA -0.204 57.896 58.200 -0.167 0.000 1.018 246 S CB 0.981 64.096 63.200 -0.140 0.000 0.899 246 S HN 0.441 nan 8.310 nan 0.000 0.542 247 L N 2.329 123.312 121.223 -0.399 0.000 2.276 247 L HA 0.442 4.781 4.340 -0.002 0.000 0.286 247 L C -1.004 175.445 176.870 -0.703 0.000 1.061 247 L CA -0.612 53.828 54.840 -0.667 0.000 0.807 247 L CB 0.340 41.672 42.059 -1.212 0.000 1.177 247 L HN 0.357 nan 8.230 nan 0.000 0.429 248 L N 2.742 123.792 121.223 -0.287 0.000 2.362 248 L HA 0.849 5.188 4.340 -0.002 0.000 0.271 248 L C 0.327 177.384 176.870 0.311 0.000 1.002 248 L CA -0.029 54.827 54.840 0.027 0.000 0.818 248 L CB 2.051 44.096 42.059 -0.022 0.000 1.298 248 L HN 0.615 nan 8.230 nan 0.000 0.420 249 G N 0.319 109.378 108.800 0.432 0.000 2.619 249 G HA2 0.718 4.677 3.960 -0.002 0.000 0.296 249 G HA3 0.718 4.677 3.960 -0.002 0.000 0.296 249 G C -1.387 173.626 174.900 0.188 0.000 1.334 249 G CA -0.545 44.740 45.100 0.307 0.000 0.934 249 G HN 0.901 nan 8.290 nan 0.000 0.476 250 C N -0.438 118.922 119.300 0.101 0.000 3.241 250 C HA 0.999 5.458 4.460 -0.002 0.000 0.312 250 C C -0.133 174.933 174.990 0.126 0.000 1.350 250 C CA -0.506 58.541 59.018 0.049 0.000 1.415 250 C CB 1.130 28.793 27.740 -0.128 0.000 1.770 250 C HN 1.692 nan 8.230 nan 0.000 0.466 251 S N 0.170 116.020 115.700 0.250 0.000 2.587 251 S HA 0.727 5.195 4.470 -0.002 0.000 0.269 251 S C -1.429 173.407 174.600 0.394 0.000 1.154 251 S CA -0.744 57.699 58.200 0.405 0.000 0.824 251 S CB 0.661 63.996 63.200 0.226 0.000 1.118 251 S HN 0.939 nan 8.310 nan 0.000 0.462 252 I N 2.580 123.311 120.570 0.268 0.000 2.307 252 I HA 0.313 4.482 4.170 -0.002 0.000 0.289 252 I C 0.396 176.559 176.117 0.076 0.000 1.021 252 I CA -0.569 60.777 61.300 0.076 0.000 1.224 252 I CB 0.850 38.812 38.000 -0.062 0.000 1.376 252 I HN 0.862 nan 8.210 nan 0.000 0.470 253 N N 7.903 126.634 118.700 0.052 0.000 2.412 253 N HA 0.208 4.946 4.740 -0.002 0.000 0.254 253 N C -0.559 174.964 175.510 0.021 0.000 1.232 253 N CA -0.146 52.921 53.050 0.028 0.000 0.880 253 N CB 0.703 39.198 38.487 0.012 0.000 1.076 253 N HN 0.581 nan 8.380 nan 0.000 0.458 254 I N -0.153 120.429 120.570 0.021 0.000 2.648 254 I HA 0.466 4.635 4.170 -0.002 0.000 0.304 254 I C 0.259 176.380 176.117 0.007 0.000 1.009 254 I CA -0.831 60.481 61.300 0.019 0.000 1.114 254 I CB 2.318 40.338 38.000 0.034 0.000 1.293 254 I HN 0.636 nan 8.210 nan 0.000 0.449 255 S N 0.403 116.107 115.700 0.006 0.000 2.540 255 S HA 0.206 4.674 4.470 -0.002 0.000 0.222 255 S C 0.030 174.632 174.600 0.004 0.000 1.008 255 S CA -0.160 58.040 58.200 -0.001 0.000 0.939 255 S CB -0.166 63.032 63.200 -0.003 0.000 0.865 255 S HN 0.798 nan 8.310 nan 0.000 0.499 256 D N 1.496 121.903 120.400 0.011 0.000 2.502 256 D HA 0.387 5.026 4.640 -0.002 0.000 0.249 256 D C 0.819 177.133 176.300 0.023 0.000 1.092 256 D CA -0.885 53.124 54.000 0.014 0.000 0.839 256 D CB 1.379 42.187 40.800 0.014 0.000 1.264 256 D HN 0.125 nan 8.370 nan 0.000 0.511 257 I N 1.730 122.314 120.570 0.024 0.000 2.916 257 I HA -0.002 4.167 4.170 -0.002 0.000 0.267 257 I C 1.733 177.874 176.117 0.040 0.000 1.263 257 I CA 0.580 61.900 61.300 0.034 0.000 1.471 257 I CB -0.244 37.776 38.000 0.033 0.000 1.089 257 I HN 0.226 nan 8.210 nan 0.000 0.468 258 R N 1.037 121.557 120.500 0.034 0.000 2.200 258 R HA -0.105 4.233 4.340 -0.002 0.000 0.234 258 R C 0.840 177.166 176.300 0.043 0.000 1.127 258 R CA 1.330 57.452 56.100 0.037 0.000 0.989 258 R CB -0.599 29.718 30.300 0.029 0.000 0.869 258 R HN 0.502 nan 8.270 nan 0.000 0.459 259 D N 0.337 120.763 120.400 0.044 0.000 2.350 259 D HA -0.004 4.634 4.640 -0.002 0.000 0.213 259 D C 0.241 176.581 176.300 0.067 0.000 1.031 259 D CA -0.013 54.017 54.000 0.050 0.000 0.861 259 D CB 0.067 40.891 40.800 0.040 0.000 0.926 259 D HN -0.025 nan 8.370 nan 0.000 0.520 260 L N 1.826 123.092 121.223 0.073 0.000 2.628 260 L HA -0.079 4.259 4.340 -0.002 0.000 0.274 260 L C 0.840 177.781 176.870 0.118 0.000 1.209 260 L CA 0.523 55.422 54.840 0.097 0.000 0.930 260 L CB -0.512 41.605 42.059 0.096 0.000 1.183 260 L HN 0.135 nan 8.230 nan 0.000 0.492 261 E N 1.290 121.574 120.200 0.140 0.000 3.370 261 E HA -0.276 4.073 4.350 -0.002 0.000 0.291 261 E C 0.455 177.137 176.600 0.136 0.000 0.916 261 E CA 0.647 57.141 56.400 0.156 0.000 0.981 261 E CB -1.306 28.539 29.700 0.241 0.000 1.498 261 E HN 0.853 nan 8.360 nan 0.000 0.452 262 A N 0.973 123.855 122.820 0.103 0.000 2.531 262 A HA 0.267 4.585 4.320 -0.002 0.000 0.236 262 A C 0.464 178.100 177.584 0.088 0.000 1.062 262 A CA 0.216 52.307 52.037 0.089 0.000 0.760 262 A CB 0.291 19.333 19.000 0.070 0.000 0.995 262 A HN 0.222 nan 8.150 nan 0.000 0.501 263 I N 2.691 123.316 120.570 0.092 0.000 2.353 263 I HA 0.237 4.405 4.170 -0.002 0.000 0.293 263 I C 1.245 177.410 176.117 0.078 0.000 0.992 263 I CA 0.146 61.498 61.300 0.087 0.000 1.268 263 I CB 0.891 38.949 38.000 0.096 0.000 1.387 263 I HN 0.846 nan 8.210 nan 0.000 0.478 264 T N 1.948 116.548 114.554 0.077 0.000 2.816 264 T HA 0.206 4.555 4.350 -0.002 0.000 0.282 264 T C 1.135 175.906 174.700 0.117 0.000 0.993 264 T CA -0.307 61.853 62.100 0.100 0.000 0.994 264 T CB 0.928 69.850 68.868 0.089 0.000 1.025 264 T HN 0.458 nan 8.240 nan 0.000 0.529 265 F N 1.215 121.162 119.950 -0.005 0.000 2.154 265 F HA -0.006 4.519 4.527 -0.002 0.000 0.301 265 F C 1.938 177.701 175.800 -0.061 0.000 1.087 265 F CA 1.274 59.258 58.000 -0.027 0.000 1.274 265 F CB 0.038 39.021 39.000 -0.029 0.000 1.009 265 F HN 0.349 nan 8.300 nan 0.000 0.485 266 K N 0.602 121.006 120.400 0.006 0.000 2.437 266 K HA 0.047 4.366 4.320 -0.002 0.000 0.198 266 K C 0.207 176.725 176.600 -0.137 0.000 1.024 266 K CA 0.263 56.428 56.287 -0.204 0.000 1.148 266 K CB -0.571 31.745 32.500 -0.307 0.000 0.860 266 K HN 0.329 nan 8.250 nan 0.000 0.515 267 N N 0.071 118.745 118.700 -0.043 0.000 2.926 267 N HA -0.148 4.591 4.740 -0.002 0.000 0.249 267 N C -0.846 174.716 175.510 0.086 0.000 1.100 267 N CA 0.293 53.341 53.050 -0.004 0.000 0.777 267 N CB -1.517 36.931 38.487 -0.066 0.000 1.112 267 N HN 0.152 nan 8.380 nan 0.000 0.552 268 L N -0.304 120.996 121.223 0.129 0.000 2.456 268 L HA 0.558 4.897 4.340 -0.002 0.000 0.257 268 L C 0.668 177.614 176.870 0.127 0.000 1.162 268 L CA -0.847 54.082 54.840 0.149 0.000 0.808 268 L CB 0.917 42.965 42.059 -0.018 0.000 1.136 268 L HN -0.159 nan 8.230 nan 0.000 0.466 269 V N 1.004 121.041 119.914 0.205 0.000 2.555 269 V HA 0.462 4.580 4.120 -0.002 0.000 0.302 269 V C -0.119 176.067 176.094 0.153 0.000 1.038 269 V CA -0.828 61.500 62.300 0.047 0.000 0.887 269 V CB 1.689 33.263 31.823 -0.414 0.000 0.991 269 V HN 0.685 nan 8.190 nan 0.000 0.434 270 R N 2.134 122.697 120.500 0.104 0.000 2.536 270 R HA 0.631 4.970 4.340 -0.002 0.000 0.279 270 R C 0.963 177.359 176.300 0.160 0.000 1.001 270 R CA -0.111 56.058 56.100 0.116 0.000 1.027 270 R CB 1.068 31.407 30.300 0.066 0.000 1.096 270 R HN 1.125 nan 8.270 nan 0.000 0.502 271 G N 1.309 110.203 108.800 0.158 0.000 2.221 271 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.265 271 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.265 271 G C -0.605 174.421 174.900 0.211 0.000 1.041 271 G CA 0.742 45.931 45.100 0.148 0.000 0.807 271 G HN 0.784 nan 8.290 nan 0.000 0.502 272 H N -0.512 118.627 119.070 0.115 0.000 2.877 272 H HA 0.672 5.226 4.556 -0.002 0.000 0.347 272 H C 0.119 175.510 175.328 0.105 0.000 1.042 272 H CA 0.281 56.361 56.048 0.054 0.000 1.276 272 H CB 1.267 30.986 29.762 -0.071 0.000 1.681 272 H HN 0.678 nan 8.280 nan 0.000 0.521 273 A N 4.506 127.077 122.820 -0.415 0.000 2.454 273 A HA 0.385 4.704 4.320 -0.002 0.000 0.260 273 A C -1.152 176.212 177.584 -0.366 0.000 1.106 273 A CA 0.035 51.926 52.037 -0.243 0.000 0.780 273 A CB -0.365 18.532 19.000 -0.172 0.000 1.044 273 A HN 0.591 nan 8.150 nan 0.000 0.498 274 Y N 0.738 120.966 120.300 -0.120 0.000 2.528 274 Y HA 0.483 5.032 4.550 -0.002 0.000 0.335 274 Y C 0.800 176.642 175.900 -0.096 0.000 1.093 274 Y CA -0.669 57.370 58.100 -0.103 0.000 1.134 274 Y CB 1.833 40.245 38.460 -0.079 0.000 1.253 274 Y HN 0.595 nan 8.280 nan 0.000 0.478 275 S N 0.921 116.654 115.700 0.056 0.000 2.525 275 S HA 0.459 4.928 4.470 -0.002 0.000 0.278 275 S C -0.721 173.849 174.600 -0.050 0.000 1.234 275 S CA -0.821 57.397 58.200 0.030 0.000 1.058 275 S CB 0.950 64.146 63.200 -0.007 0.000 0.983 275 S HN 0.335 nan 8.310 nan 0.000 0.495 276 V N 3.608 123.491 119.914 -0.050 0.000 2.385 276 V HA 0.265 4.384 4.120 -0.002 0.000 0.269 276 V C 1.307 177.294 176.094 -0.178 0.000 1.043 276 V CA -0.162 62.039 62.300 -0.164 0.000 0.906 276 V CB 0.615 32.347 31.823 -0.151 0.000 0.995 276 V HN 1.147 nan 8.190 nan 0.000 0.467 277 T N -0.642 113.757 114.554 -0.257 0.000 2.985 277 T HA 0.271 4.620 4.350 -0.002 0.000 0.254 277 T C 0.186 174.733 174.700 -0.255 0.000 1.021 277 T CA 0.032 61.992 62.100 -0.234 0.000 0.957 277 T CB 0.476 69.202 68.868 -0.237 0.000 1.047 277 T HN 0.563 nan 8.240 nan 0.000 0.511 278 D N -0.307 119.903 120.400 -0.317 0.000 2.764 278 D HA 0.626 5.265 4.640 -0.002 0.000 0.293 278 D C -2.031 174.158 176.300 -0.185 0.000 1.287 278 D CA -0.258 53.601 54.000 -0.235 0.000 0.768 278 D CB 1.681 42.339 40.800 -0.237 0.000 1.288 278 D HN 0.352 nan 8.370 nan 0.000 0.426 279 A N 1.525 124.334 122.820 -0.019 0.000 2.485 279 A HA 0.637 4.956 4.320 -0.002 0.000 0.285 279 A C -1.257 176.417 177.584 0.149 0.000 1.045 279 A CA -0.721 51.338 52.037 0.037 0.000 0.792 279 A CB 1.262 20.067 19.000 -0.325 0.000 1.307 279 A HN 0.218 nan 8.150 nan 0.000 0.406 280 K N 1.561 122.155 120.400 0.323 0.000 2.508 280 K HA 0.495 4.814 4.320 -0.002 0.000 0.260 280 K C -0.966 175.673 176.600 0.065 0.000 0.949 280 K CA -0.504 55.879 56.287 0.159 0.000 0.834 280 K CB 2.394 34.959 32.500 0.109 0.000 1.365 280 K HN 0.868 nan 8.250 nan 0.000 0.437 281 Q N 1.039 120.846 119.800 0.012 0.000 2.241 281 Q HA 0.505 4.844 4.340 -0.002 0.000 0.254 281 Q C -0.036 175.891 176.000 -0.123 0.000 0.917 281 Q CA -0.972 54.780 55.803 -0.084 0.000 0.919 281 Q CB 1.973 30.689 28.738 -0.036 0.000 1.237 281 Q HN 0.444 nan 8.270 nan 0.000 0.434 282 V N -1.267 118.532 119.914 -0.190 0.000 2.960 282 V HA 0.621 4.740 4.120 -0.002 0.000 0.315 282 V C -0.301 175.779 176.094 -0.022 0.000 1.087 282 V CA -0.844 61.385 62.300 -0.118 0.000 0.982 282 V CB 2.058 33.755 31.823 -0.210 0.000 1.039 282 V HN 0.717 nan 8.190 nan 0.000 0.437 283 T N 3.374 117.963 114.554 0.059 0.000 2.811 283 T HA 0.373 4.721 4.350 -0.002 0.000 0.309 283 T C -0.870 173.941 174.700 0.185 0.000 1.005 283 T CA 0.317 62.475 62.100 0.096 0.000 0.955 283 T CB -0.463 68.447 68.868 0.071 0.000 0.970 283 T HN 0.753 nan 8.240 nan 0.000 0.496 284 Y N 3.404 123.749 120.300 0.074 0.000 2.342 284 Y HA 0.263 4.812 4.550 -0.002 0.000 0.338 284 Y C 0.730 176.678 175.900 0.080 0.000 0.965 284 Y CA -0.792 57.383 58.100 0.126 0.000 1.159 284 Y CB 0.557 39.163 38.460 0.244 0.000 1.157 284 Y HN 0.752 nan 8.280 nan 0.000 0.486 285 Q N 4.306 123.924 119.800 -0.303 0.000 2.434 285 Q HA -0.284 4.054 4.340 -0.002 0.000 0.299 285 Q C 1.085 177.036 176.000 -0.082 0.000 1.286 285 Q CA 0.955 56.613 55.803 -0.241 0.000 0.872 285 Q CB -2.034 26.493 28.738 -0.352 0.000 1.193 285 Q HN 1.338 nan 8.270 nan 0.000 0.466 286 G N -1.568 107.220 108.800 -0.020 0.000 2.179 286 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 286 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 286 G C 0.048 174.966 174.900 0.029 0.000 0.977 286 G CA 0.548 45.653 45.100 0.008 0.000 0.641 286 G HN 0.333 nan 8.290 nan 0.000 0.533 287 Q N -0.003 119.831 119.800 0.057 0.000 2.235 287 Q HA 0.524 4.863 4.340 -0.002 0.000 0.256 287 Q C 0.272 176.321 176.000 0.083 0.000 0.951 287 Q CA -0.665 55.184 55.803 0.076 0.000 0.890 287 Q CB 1.087 29.895 28.738 0.117 0.000 1.279 287 Q HN 0.256 nan 8.270 nan 0.000 0.444 288 R N 1.027 121.550 120.500 0.039 0.000 2.265 288 R HA 0.454 4.792 4.340 -0.002 0.000 0.314 288 R C -0.662 175.616 176.300 -0.037 0.000 1.053 288 R CA -0.409 55.691 56.100 -0.000 0.000 0.931 288 R CB 0.536 30.824 30.300 -0.021 0.000 1.024 288 R HN 0.282 nan 8.270 nan 0.000 0.457 289 V N 3.551 123.405 119.914 -0.099 0.000 2.588 289 V HA 0.288 4.407 4.120 -0.002 0.000 0.304 289 V C 0.012 175.899 176.094 -0.345 0.000 1.042 289 V CA -1.029 61.153 62.300 -0.197 0.000 0.877 289 V CB 2.195 33.893 31.823 -0.208 0.000 0.996 289 V HN 0.706 nan 8.190 nan 0.000 0.425 290 N N 4.933 123.379 118.700 -0.423 0.000 2.408 290 N HA 0.552 5.291 4.740 -0.002 0.000 0.257 290 N C -0.947 174.280 175.510 -0.470 0.000 1.064 290 N CA -0.381 52.263 53.050 -0.677 0.000 0.952 290 N CB 0.805 38.475 38.487 -1.361 0.000 1.093 290 N HN 0.510 nan 8.380 nan 0.000 0.490 291 L N 2.450 123.502 121.223 -0.285 0.000 2.334 291 L HA 0.662 5.001 4.340 -0.002 0.000 0.270 291 L C -0.336 176.695 176.870 0.269 0.000 1.018 291 L CA -1.068 53.706 54.840 -0.110 0.000 0.811 291 L CB 1.649 43.523 42.059 -0.307 0.000 1.271 291 L HN 0.473 nan 8.230 nan 0.000 0.443 292 I N 1.088 121.814 120.570 0.260 0.000 2.647 292 I HA 0.468 4.637 4.170 -0.002 0.000 0.295 292 I C -0.887 175.178 176.117 -0.086 0.000 1.078 292 I CA -0.482 60.852 61.300 0.056 0.000 1.048 292 I CB 2.318 40.148 38.000 -0.283 0.000 1.239 292 I HN 0.623 nan 8.210 nan 0.000 0.421 293 R N 8.407 128.608 120.500 -0.498 0.000 2.445 293 R HA 0.737 5.075 4.340 -0.002 0.000 0.308 293 R C -1.126 174.776 176.300 -0.663 0.000 0.961 293 R CA -0.686 54.870 56.100 -0.906 0.000 0.862 293 R CB 1.472 30.754 30.300 -1.695 0.000 1.144 293 R HN 0.824 nan 8.270 nan 0.000 0.447 294 M N 1.908 121.071 119.600 -0.729 0.000 2.664 294 M HA 0.566 5.045 4.480 -0.002 0.000 0.279 294 M C -1.543 174.400 176.300 -0.594 0.000 1.275 294 M CA -1.068 53.874 55.300 -0.596 0.000 0.829 294 M CB 2.622 34.891 32.600 -0.552 0.000 1.727 294 M HN 0.541 nan 8.290 nan 0.000 0.459 295 R N 1.930 122.283 120.500 -0.245 0.000 2.514 295 R HA 0.336 4.675 4.340 -0.002 0.000 0.296 295 R C -1.539 174.766 176.300 0.008 0.000 1.012 295 R CA -0.532 55.500 56.100 -0.114 0.000 0.897 295 R CB 1.320 31.553 30.300 -0.110 0.000 1.184 295 R HN 0.911 nan 8.270 nan 0.000 0.440 296 N N 5.904 124.651 118.700 0.078 0.000 2.431 296 N HA 0.071 4.810 4.740 -0.002 0.000 0.265 296 N C -1.733 173.725 175.510 -0.088 0.000 1.184 296 N CA -1.846 51.090 53.050 -0.189 0.000 0.943 296 N CB 1.317 39.793 38.487 -0.018 0.000 1.080 296 N HN 0.446 nan 8.380 nan 0.000 0.477 297 P HA -0.066 nan 4.420 nan 0.000 0.231 297 P C 0.932 178.310 177.300 0.131 0.000 1.158 297 P CA 0.719 63.791 63.100 -0.046 0.000 0.763 297 P CB 0.002 31.631 31.700 -0.118 0.000 0.805 298 W N 0.757 122.063 121.300 0.011 0.000 2.392 298 W HA 0.107 4.766 4.660 -0.002 0.000 0.279 298 W C 1.864 178.366 176.519 -0.029 0.000 1.225 298 W CA 1.600 58.944 57.345 -0.002 0.000 1.233 298 W CB -1.679 27.787 29.460 0.011 0.000 1.122 298 W HN 0.229 nan 8.180 nan 0.000 0.561 299 G N 0.658 109.584 108.800 0.209 0.000 2.141 299 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.242 299 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.242 299 G C 0.114 175.108 174.900 0.157 0.000 0.982 299 G CA 0.448 45.616 45.100 0.114 0.000 0.662 299 G HN 0.422 nan 8.290 nan 0.000 0.527 300 E N -2.709 117.637 120.200 0.244 0.000 2.435 300 E HA 0.587 4.935 4.350 -0.002 0.000 0.277 300 E C -0.284 176.510 176.600 0.324 0.000 1.106 300 E CA -0.820 55.724 56.400 0.240 0.000 0.868 300 E CB 1.166 30.975 29.700 0.183 0.000 1.454 300 E HN 1.365 nan 8.360 nan 0.000 0.452 301 V N 0.110 120.187 119.914 0.272 0.000 3.765 301 V HA -0.176 3.942 4.120 -0.002 0.000 0.447 301 V C -0.980 175.262 176.094 0.246 0.000 0.680 301 V CA 1.440 63.897 62.300 0.261 0.000 1.894 301 V CB -1.510 30.549 31.823 0.393 0.000 2.321 301 V HN 0.690 nan 8.190 nan 0.000 0.492 302 E N 3.824 124.118 120.200 0.157 0.000 2.244 302 E HA 0.315 4.664 4.350 -0.002 0.000 0.266 302 E C 0.135 176.597 176.600 -0.229 0.000 0.914 302 E CA -0.891 55.513 56.400 0.007 0.000 0.794 302 E CB 1.850 31.653 29.700 0.172 0.000 1.210 302 E HN 0.686 nan 8.360 nan 0.000 0.414 303 W N 2.968 123.645 121.300 -1.038 0.000 2.480 303 W HA -0.118 4.541 4.660 -0.002 0.000 0.337 303 W C -0.176 176.183 176.519 -0.267 0.000 1.201 303 W CA 0.468 57.426 57.345 -0.644 0.000 1.309 303 W CB 0.501 29.446 29.460 -0.858 0.000 1.168 303 W HN 0.467 nan 8.180 nan 0.000 0.566 304 K N 4.241 124.268 120.400 -0.623 0.000 2.374 304 K HA 0.161 4.479 4.320 -0.002 0.000 0.202 304 K C 0.995 177.092 176.600 -0.838 0.000 1.040 304 K CA 0.216 56.162 56.287 -0.568 0.000 1.085 304 K CB 0.590 32.867 32.500 -0.371 0.000 0.873 304 K HN 0.560 nan 8.250 nan 0.000 0.539 305 G N 2.540 110.244 108.800 -1.826 0.000 2.486 305 G HA2 0.161 4.119 3.960 -0.002 0.000 0.272 305 G HA3 0.161 4.119 3.960 -0.002 0.000 0.272 305 G C -2.530 172.170 174.900 -0.333 0.000 1.426 305 G CA -0.863 43.501 45.100 -1.226 0.000 1.058 305 G HN -0.084 nan 8.290 nan 0.000 0.531 306 P HA 0.038 nan 4.420 nan 0.000 0.265 306 P C -0.687 176.896 177.300 0.471 0.000 1.193 306 P CA 0.510 63.672 63.100 0.102 0.000 0.765 306 P CB 0.188 31.953 31.700 0.108 0.000 0.823 307 W N -0.199 121.199 121.300 0.163 0.000 1.828 307 W HA -0.270 4.389 4.660 -0.002 0.000 0.253 307 W C 0.827 177.740 176.519 0.658 0.000 1.019 307 W CA 0.851 58.286 57.345 0.151 0.000 0.447 307 W CB -2.487 27.012 29.460 0.065 0.000 2.033 307 W HN 0.411 nan 8.180 nan 0.000 1.268 308 S N 0.973 117.112 115.700 0.732 0.000 2.572 308 S HA 0.029 4.498 4.470 -0.002 0.000 0.262 308 S C 1.115 176.084 174.600 0.615 0.000 1.375 308 S CA 0.645 59.228 58.200 0.639 0.000 0.996 308 S CB 0.885 64.238 63.200 0.256 0.000 0.892 308 S HN 0.117 nan 8.310 nan 0.000 0.562 309 D N 1.065 121.731 120.400 0.445 0.000 2.104 309 D HA -0.083 4.555 4.640 -0.002 0.000 0.194 309 D C 1.085 177.513 176.300 0.214 0.000 0.994 309 D CA 1.384 55.563 54.000 0.300 0.000 0.830 309 D CB -0.391 40.537 40.800 0.212 0.000 0.959 309 D HN 0.626 nan 8.370 nan 0.000 0.452 310 N N 0.113 118.930 118.700 0.196 0.000 2.276 310 N HA 0.029 4.768 4.740 -0.002 0.000 0.212 310 N C 0.031 175.645 175.510 0.174 0.000 1.127 310 N CA 0.013 53.149 53.050 0.145 0.000 0.834 310 N CB 0.620 39.159 38.487 0.088 0.000 1.014 310 N HN -0.093 nan 8.380 nan 0.000 0.491 311 S N -0.121 115.736 115.700 0.263 0.000 2.579 311 S HA 0.039 4.507 4.470 -0.002 0.000 0.275 311 S C 1.097 175.789 174.600 0.153 0.000 1.345 311 S CA -0.358 57.950 58.200 0.181 0.000 1.031 311 S CB 0.844 64.116 63.200 0.119 0.000 0.892 311 S HN 0.311 nan 8.310 nan 0.000 0.529 312 Y N 2.084 122.358 120.300 -0.042 0.000 2.314 312 Y HA -0.088 4.461 4.550 -0.002 0.000 0.293 312 Y C 1.956 177.787 175.900 -0.115 0.000 1.129 312 Y CA 1.818 59.890 58.100 -0.046 0.000 1.201 312 Y CB -0.114 38.312 38.460 -0.057 0.000 0.999 312 Y HN 0.754 nan 8.280 nan 0.000 0.541 313 E N -0.597 119.442 120.200 -0.269 0.000 2.147 313 E HA -0.293 4.056 4.350 -0.002 0.000 0.199 313 E C 1.644 177.933 176.600 -0.520 0.000 1.005 313 E CA 2.160 58.166 56.400 -0.656 0.000 0.810 313 E CB -0.660 27.837 29.700 -2.005 0.000 0.736 313 E HN 0.639 nan 8.360 nan 0.000 0.460 314 W N 1.042 122.189 121.300 -0.256 0.000 2.364 314 W HA -0.128 4.530 4.660 -0.002 0.000 0.281 314 W C 1.759 178.246 176.519 -0.054 0.000 1.219 314 W CA 0.499 57.824 57.345 -0.032 0.000 1.220 314 W CB -0.233 29.233 29.460 0.010 0.000 1.127 314 W HN 0.074 nan 8.180 nan 0.000 0.556 315 N N 0.393 119.087 118.700 -0.010 0.000 2.381 315 N HA -0.098 4.640 4.740 -0.002 0.000 0.182 315 N C 1.004 176.482 175.510 -0.052 0.000 1.025 315 N CA 1.119 54.098 53.050 -0.120 0.000 0.888 315 N CB -0.330 37.888 38.487 -0.448 0.000 0.965 315 N HN 0.328 nan 8.380 nan 0.000 0.438 316 K N 0.789 121.186 120.400 -0.004 0.000 2.397 316 K HA 0.133 4.451 4.320 -0.002 0.000 0.202 316 K C 0.376 177.020 176.600 0.074 0.000 1.022 316 K CA -0.081 56.186 56.287 -0.033 0.000 1.141 316 K CB 0.837 33.194 32.500 -0.239 0.000 0.857 316 K HN 0.017 nan 8.250 nan 0.000 0.514 317 V N -1.488 118.548 119.914 0.203 0.000 2.834 317 V HA 0.293 4.411 4.120 -0.002 0.000 0.313 317 V C -0.212 175.991 176.094 0.182 0.000 1.060 317 V CA -1.145 61.309 62.300 0.257 0.000 0.989 317 V CB 1.457 33.517 31.823 0.393 0.000 1.041 317 V HN 0.052 nan 8.190 nan 0.000 0.459 318 D N 3.814 124.315 120.400 0.168 0.000 2.583 318 D HA 0.099 4.738 4.640 -0.002 0.000 0.232 318 D C -1.307 175.092 176.300 0.165 0.000 1.128 318 D CA -0.428 53.669 54.000 0.161 0.000 0.859 318 D CB 1.218 42.121 40.800 0.171 0.000 1.169 318 D HN 0.550 nan 8.370 nan 0.000 0.481 319 P HA -0.154 nan 4.420 nan 0.000 0.223 319 P C 0.683 177.972 177.300 -0.019 0.000 1.151 319 P CA 1.151 64.259 63.100 0.013 0.000 0.787 319 P CB 0.004 31.650 31.700 -0.091 0.000 0.788 320 Y N 1.179 121.503 120.300 0.040 0.000 2.242 320 Y HA -0.121 4.428 4.550 -0.002 0.000 0.291 320 Y C 2.627 178.549 175.900 0.036 0.000 1.137 320 Y CA 1.338 59.456 58.100 0.030 0.000 1.181 320 Y CB -0.827 37.648 38.460 0.024 0.000 0.989 320 Y HN 0.028 nan 8.280 nan 0.000 0.527 321 E N -0.085 120.247 120.200 0.219 0.000 2.046 321 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 321 E C 2.254 178.935 176.600 0.136 0.000 0.982 321 E CA 0.713 57.207 56.400 0.156 0.000 0.800 321 E CB -0.177 29.612 29.700 0.149 0.000 0.756 321 E HN 0.293 nan 8.360 nan 0.000 0.449 322 R N 1.117 121.722 120.500 0.175 0.000 2.096 322 R HA -0.232 4.106 4.340 -0.002 0.000 0.240 322 R C 1.793 178.050 176.300 -0.072 0.000 1.139 322 R CA 1.696 57.857 56.100 0.101 0.000 0.952 322 R CB 0.017 30.415 30.300 0.163 0.000 0.854 322 R HN 0.018 nan 8.270 nan 0.000 0.436 323 E N 0.069 120.256 120.200 -0.021 0.000 2.152 323 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 323 E C 1.792 178.383 176.600 -0.015 0.000 0.983 323 E CA 0.981 57.358 56.400 -0.040 0.000 0.818 323 E CB -0.069 29.607 29.700 -0.039 0.000 0.758 323 E HN 0.258 nan 8.360 nan 0.000 0.467 324 Q N -0.175 119.640 119.800 0.025 0.000 2.079 324 Q HA 0.006 4.345 4.340 -0.002 0.000 0.200 324 Q C 1.735 177.768 176.000 0.055 0.000 0.974 324 Q CA 1.354 57.188 55.803 0.051 0.000 0.840 324 Q CB 0.058 28.845 28.738 0.081 0.000 0.898 324 Q HN 0.316 nan 8.270 nan 0.000 0.430 325 L N -1.024 120.197 121.223 -0.002 0.000 2.362 325 L HA 0.216 4.555 4.340 -0.002 0.000 0.204 325 L C 1.205 178.082 176.870 0.011 0.000 1.060 325 L CA -0.108 54.752 54.840 0.033 0.000 0.827 325 L CB 0.043 41.975 42.059 -0.211 0.000 1.027 325 L HN -0.028 nan 8.230 nan 0.000 0.474 326 R N 1.595 121.848 120.500 -0.410 0.000 2.234 326 R HA 0.357 4.696 4.340 -0.002 0.000 0.324 326 R C -1.375 174.796 176.300 -0.214 0.000 1.054 326 R CA -0.061 55.689 56.100 -0.582 0.000 0.912 326 R CB 1.167 30.656 30.300 -1.352 0.000 1.030 326 R HN -0.139 nan 8.270 nan 0.000 0.455 327 V N 5.855 125.737 119.914 -0.054 0.000 2.444 327 V HA 0.247 4.366 4.120 -0.002 0.000 0.294 327 V C -0.022 176.078 176.094 0.009 0.000 1.022 327 V CA -0.824 61.469 62.300 -0.010 0.000 0.850 327 V CB 1.761 33.609 31.823 0.042 0.000 0.992 327 V HN 0.624 nan 8.190 nan 0.000 0.426 328 K N 5.708 126.101 120.400 -0.012 0.000 2.127 328 K HA 0.513 4.832 4.320 -0.002 0.000 0.261 328 K C -0.521 176.104 176.600 0.042 0.000 1.129 328 K CA 0.301 56.599 56.287 0.019 0.000 0.993 328 K CB 0.147 32.647 32.500 -0.000 0.000 1.410 328 K HN 0.554 nan 8.250 nan 0.000 0.380 329 M N 1.805 121.448 119.600 0.071 0.000 2.365 329 M HA 0.082 4.560 4.480 -0.002 0.000 0.288 329 M C -1.509 174.850 176.300 0.099 0.000 1.152 329 M CA -0.764 54.578 55.300 0.071 0.000 0.948 329 M CB 2.206 34.841 32.600 0.058 0.000 1.729 329 M HN 0.240 nan 8.290 nan 0.000 0.487 330 E N 2.752 123.006 120.200 0.089 0.000 1.865 330 E HA 0.131 4.479 4.350 -0.002 0.000 0.269 330 E C -0.496 176.167 176.600 0.105 0.000 1.177 330 E CA 0.332 56.796 56.400 0.108 0.000 0.932 330 E CB 0.208 29.960 29.700 0.088 0.000 1.066 330 E HN 0.536 nan 8.360 nan 0.000 0.405 331 D N 2.626 123.103 120.400 0.128 0.000 2.516 331 D HA 0.168 4.807 4.640 -0.002 0.000 0.241 331 D C 1.178 177.555 176.300 0.128 0.000 1.246 331 D CA 0.191 54.253 54.000 0.103 0.000 0.808 331 D CB 0.007 40.852 40.800 0.076 0.000 1.147 331 D HN 0.502 nan 8.370 nan 0.000 0.527 332 G N 0.553 109.474 108.800 0.202 0.000 2.199 332 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 332 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 332 G C 0.028 175.113 174.900 0.310 0.000 0.982 332 G CA 0.320 45.579 45.100 0.266 0.000 0.632 332 G HN 0.577 nan 8.290 nan 0.000 0.529 333 E N 0.052 120.378 120.200 0.210 0.000 2.166 333 E HA 0.686 5.034 4.350 -0.002 0.000 0.275 333 E C -0.137 176.561 176.600 0.165 0.000 0.941 333 E CA -1.084 55.333 56.400 0.027 0.000 0.784 333 E CB 0.681 30.342 29.700 -0.065 0.000 1.115 333 E HN 0.634 nan 8.360 nan 0.000 0.399 334 F N 0.795 120.775 119.950 0.050 0.000 2.741 334 F HA 0.615 5.141 4.527 -0.002 0.000 0.313 334 F C -1.781 174.080 175.800 0.101 0.000 1.153 334 F CA -1.402 56.712 58.000 0.191 0.000 0.931 334 F CB 0.581 39.794 39.000 0.354 0.000 1.335 334 F HN 0.286 nan 8.300 nan 0.000 0.460 335 W N 1.849 123.504 121.300 0.592 0.000 2.516 335 W HA 0.832 5.491 4.660 -0.002 0.000 0.343 335 W C -0.585 176.240 176.519 0.509 0.000 1.094 335 W CA -0.723 56.890 57.345 0.448 0.000 1.250 335 W CB 1.703 31.480 29.460 0.528 0.000 1.308 335 W HN 0.382 nan 8.180 nan 0.000 0.588 336 M N 1.567 121.446 119.600 0.465 0.000 2.619 336 M HA 0.337 4.816 4.480 -0.002 0.000 0.297 336 M C 0.004 176.378 176.300 0.123 0.000 1.229 336 M CA -1.118 54.328 55.300 0.244 0.000 0.860 336 M CB 2.119 34.667 32.600 -0.086 0.000 1.741 336 M HN 0.429 nan 8.290 nan 0.000 0.462 337 S N 0.361 116.109 115.700 0.080 0.000 2.562 337 S HA 0.117 4.586 4.470 -0.002 0.000 0.281 337 S C 0.689 175.337 174.600 0.079 0.000 1.333 337 S CA -0.440 57.714 58.200 -0.077 0.000 1.052 337 S CB 0.382 63.598 63.200 0.026 0.000 0.884 337 S HN 0.686 nan 8.310 nan 0.000 0.506 338 F N 3.147 123.028 119.950 -0.116 0.000 2.115 338 F HA -0.165 4.361 4.527 -0.002 0.000 0.300 338 F C 2.579 178.444 175.800 0.109 0.000 1.092 338 F CA 2.096 60.094 58.000 -0.003 0.000 1.245 338 F CB -0.348 38.541 39.000 -0.185 0.000 0.995 338 F HN 0.822 nan 8.300 nan 0.000 0.481 339 R N 0.284 120.797 120.500 0.022 0.000 2.094 339 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 339 R C 1.910 178.195 176.300 -0.026 0.000 1.137 339 R CA 2.310 58.396 56.100 -0.024 0.000 0.943 339 R CB -0.607 29.719 30.300 0.043 0.000 0.850 339 R HN 0.240 nan 8.270 nan 0.000 0.433 340 D N -0.366 120.064 120.400 0.050 0.000 2.144 340 D HA -0.159 4.480 4.640 -0.002 0.000 0.200 340 D C 1.555 177.833 176.300 -0.036 0.000 0.978 340 D CA 0.974 55.003 54.000 0.048 0.000 0.833 340 D CB -0.327 40.554 40.800 0.135 0.000 0.961 340 D HN 0.274 nan 8.370 nan 0.000 0.470 341 F N 1.885 121.734 119.950 -0.169 0.000 2.102 341 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 341 F C 2.067 177.790 175.800 -0.128 0.000 1.105 341 F CA 1.203 59.131 58.000 -0.119 0.000 1.239 341 F CB -0.199 38.727 39.000 -0.124 0.000 0.991 341 F HN -0.053 nan 8.300 nan 0.000 0.474 342 I N -1.373 118.967 120.570 -0.383 0.000 3.111 342 I HA 0.006 4.175 4.170 -0.002 0.000 0.272 342 I C 2.343 178.300 176.117 -0.267 0.000 1.268 342 I CA 0.794 61.821 61.300 -0.455 0.000 1.467 342 I CB -0.604 37.120 38.000 -0.460 0.000 1.087 342 I HN 0.164 nan 8.210 nan 0.000 0.467 343 R N 1.107 121.496 120.500 -0.185 0.000 2.100 343 R HA -0.022 4.317 4.340 -0.002 0.000 0.220 343 R C 1.926 178.146 176.300 -0.133 0.000 1.091 343 R CA 0.930 56.962 56.100 -0.114 0.000 0.986 343 R CB 0.162 30.435 30.300 -0.046 0.000 0.888 343 R HN 0.365 nan 8.270 nan 0.000 0.444 344 E N -0.430 119.659 120.200 -0.185 0.000 2.140 344 E HA 0.016 4.364 4.350 -0.002 0.000 0.191 344 E C 0.070 176.420 176.600 -0.416 0.000 0.973 344 E CA 0.516 56.758 56.400 -0.263 0.000 0.829 344 E CB 0.115 29.619 29.700 -0.327 0.000 0.781 344 E HN 0.107 nan 8.360 nan 0.000 0.466 345 F N 0.693 120.426 119.950 -0.362 0.000 2.378 345 F HA 0.088 4.613 4.527 -0.002 0.000 0.325 345 F C 1.858 177.484 175.800 -0.290 0.000 1.097 345 F CA 0.100 57.883 58.000 -0.362 0.000 1.079 345 F CB 1.476 40.120 39.000 -0.593 0.000 1.240 345 F HN -0.165 nan 8.300 nan 0.000 0.519 346 T N -2.613 111.964 114.554 0.037 0.000 2.955 346 T HA 0.225 4.574 4.350 -0.002 0.000 0.251 346 T C 0.193 174.955 174.700 0.103 0.000 1.002 346 T CA -0.131 61.986 62.100 0.030 0.000 0.970 346 T CB 0.148 69.037 68.868 0.034 0.000 1.091 346 T HN 0.387 nan 8.240 nan 0.000 0.495 347 K N 0.615 121.099 120.400 0.140 0.000 2.443 347 K HA 0.634 4.952 4.320 -0.002 0.000 0.252 347 K C -2.176 174.560 176.600 0.226 0.000 0.933 347 K CA -1.036 55.386 56.287 0.225 0.000 0.792 347 K CB 2.260 34.870 32.500 0.183 0.000 1.185 347 K HN 0.190 nan 8.250 nan 0.000 0.425 348 L N 3.205 124.628 121.223 0.333 0.000 2.356 348 L HA 0.426 4.765 4.340 -0.002 0.000 0.277 348 L C -1.265 175.866 176.870 0.435 0.000 0.996 348 L CA -0.035 55.026 54.840 0.368 0.000 0.822 348 L CB 1.742 44.044 42.059 0.406 0.000 1.256 348 L HN 0.607 nan 8.230 nan 0.000 0.413 349 E N 6.176 126.602 120.200 0.375 0.000 2.166 349 E HA 0.526 4.875 4.350 -0.002 0.000 0.275 349 E C -1.073 175.777 176.600 0.416 0.000 0.941 349 E CA -0.448 56.196 56.400 0.407 0.000 0.784 349 E CB 2.203 32.126 29.700 0.371 0.000 1.115 349 E HN 0.501 nan 8.360 nan 0.000 0.399 350 I N 2.391 123.159 120.570 0.330 0.000 2.418 350 I HA 0.235 4.403 4.170 -0.002 0.000 0.287 350 I C -0.591 175.581 176.117 0.091 0.000 1.008 350 I CA -0.906 60.498 61.300 0.173 0.000 1.104 350 I CB 1.540 39.657 38.000 0.195 0.000 1.264 350 I HN 0.539 nan 8.210 nan 0.000 0.438 351 C N 7.373 126.603 119.300 -0.118 0.000 2.255 351 C HA 0.299 4.758 4.460 -0.002 0.000 0.326 351 C C 0.328 175.241 174.990 -0.129 0.000 1.258 351 C CA -0.496 58.454 59.018 -0.113 0.000 1.676 351 C CB -0.108 27.480 27.740 -0.253 0.000 2.314 351 C HN 0.837 nan 8.230 nan 0.000 0.509 352 N N 4.484 123.146 118.700 -0.063 0.000 2.472 352 N HA 0.143 4.882 4.740 -0.002 0.000 0.277 352 N C 0.470 175.932 175.510 -0.081 0.000 1.081 352 N CA -0.487 52.523 53.050 -0.066 0.000 0.973 352 N CB 1.070 39.535 38.487 -0.037 0.000 1.105 352 N HN 0.649 nan 8.380 nan 0.000 0.470 353 L N 2.498 123.671 121.223 -0.083 0.000 2.478 353 L HA 0.020 4.359 4.340 -0.002 0.000 0.223 353 L C 1.036 177.860 176.870 -0.076 0.000 1.140 353 L CA 1.092 55.883 54.840 -0.080 0.000 0.842 353 L CB -0.597 41.424 42.059 -0.063 0.000 0.953 353 L HN 0.705 nan 8.230 nan 0.000 0.452 354 T N -2.172 112.344 114.554 -0.064 0.000 3.410 354 T HA 0.442 4.790 4.350 -0.002 0.000 0.328 354 T C -2.455 172.216 174.700 -0.048 0.000 1.567 354 T CA -1.480 60.588 62.100 -0.053 0.000 1.626 354 T CB 0.668 69.515 68.868 -0.034 0.000 0.939 354 T HN -0.101 nan 8.240 nan 0.000 0.656 355 P HA 0.392 nan 4.420 nan 0.000 0.276 355 P C -0.566 176.720 177.300 -0.025 0.000 1.244 355 P CA -0.326 62.748 63.100 -0.044 0.000 0.801 355 P CB 0.793 32.458 31.700 -0.058 0.000 1.006 356 D N 0.703 121.096 120.400 -0.011 0.000 2.423 356 D HA 0.004 4.642 4.640 -0.002 0.000 0.238 356 D C 1.764 178.069 176.300 0.009 0.000 1.142 356 D CA -0.114 53.886 54.000 0.001 0.000 0.884 356 D CB 0.452 41.254 40.800 0.004 0.000 1.199 356 D HN 0.247 nan 8.370 nan 0.000 0.438 357 L N 0.468 121.702 121.223 0.019 0.000 2.021 357 L HA -0.221 4.118 4.340 -0.002 0.000 0.215 357 L C 1.125 178.019 176.870 0.039 0.000 1.074 357 L CA 1.527 56.387 54.840 0.034 0.000 0.760 357 L CB -0.442 41.640 42.059 0.039 0.000 0.889 357 L HN 0.380 nan 8.230 nan 0.000 0.433 358 E N 0.000 120.218 120.200 0.031 0.000 2.725 358 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 358 E CA 0.000 56.420 56.400 0.034 0.000 0.976 358 E CB 0.000 29.717 29.700 0.028 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440