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 1ni1_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SK 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.803 175.800 0.005 0.000 0.967 55 F CA 0.000 58.002 58.000 0.004 0.000 1.383 55 F CB 0.000 39.006 39.000 0.010 0.000 1.145 56 L N 2.842 124.076 121.223 0.018 0.000 2.597 56 L HA 0.199 4.540 4.340 0.002 0.000 0.271 56 L C -0.117 176.818 176.870 0.109 0.000 1.157 56 L CA -0.033 54.783 54.840 -0.041 0.000 0.928 56 L CB 0.263 42.273 42.059 -0.082 0.000 1.216 56 L HN 0.355 nan 8.230 nan 0.000 0.481 57 S N 4.477 120.217 115.700 0.067 0.000 2.537 57 S HA -0.028 4.443 4.470 0.002 0.000 0.286 57 S C 0.949 175.604 174.600 0.092 0.000 1.299 57 S CA -0.621 57.617 58.200 0.062 0.000 1.067 57 S CB 1.069 64.281 63.200 0.020 0.000 0.864 57 S HN 0.608 nan 8.310 nan 0.000 0.494 58 L N 1.485 122.690 121.223 -0.029 0.000 2.450 58 L HA -0.021 4.320 4.340 0.002 0.000 0.224 58 L C 0.607 177.223 176.870 -0.423 0.000 1.149 58 L CA 1.645 56.262 54.840 -0.373 0.000 0.816 58 L CB -0.043 41.833 42.059 -0.304 0.000 0.932 58 L HN 0.550 nan 8.230 nan 0.000 0.449 59 D N -0.687 119.614 120.400 -0.166 0.000 2.538 59 D HA 0.145 4.786 4.640 0.002 0.000 0.231 59 D C 0.321 176.597 176.300 -0.040 0.000 1.229 59 D CA 0.334 54.266 54.000 -0.113 0.000 0.828 59 D CB 0.381 41.138 40.800 -0.071 0.000 1.035 59 D HN 0.401 nan 8.370 nan 0.000 0.495 60 S N 0.872 116.574 115.700 0.003 0.000 2.562 60 S HA 0.297 4.768 4.470 0.002 0.000 0.275 60 S C -1.214 173.420 174.600 0.057 0.000 1.281 60 S CA -0.923 57.298 58.200 0.035 0.000 1.045 60 S CB 2.332 65.562 63.200 0.050 0.000 0.962 60 S HN -0.144 nan 8.310 nan 0.000 0.503 61 P HA -0.094 nan 4.420 nan 0.000 0.220 61 P C 1.344 178.673 177.300 0.048 0.000 1.148 61 P CA 1.412 64.533 63.100 0.036 0.000 0.803 61 P CB -0.521 31.189 31.700 0.017 0.000 0.782 62 T N -3.792 110.785 114.554 0.038 0.000 2.896 62 T HA -0.133 4.218 4.350 0.002 0.000 0.263 62 T C 0.999 175.718 174.700 0.032 0.000 1.050 62 T CA -0.257 61.852 62.100 0.014 0.000 1.140 62 T CB -1.559 67.293 68.868 -0.026 0.000 0.877 62 T HN 0.026 nan 8.240 nan 0.000 0.457 63 Y N 3.666 123.931 120.300 -0.060 0.000 3.147 63 Y HA 0.051 4.602 4.550 0.002 0.000 0.363 63 Y C -0.088 175.776 175.900 -0.059 0.000 1.228 63 Y CA -0.416 57.644 58.100 -0.067 0.000 1.590 63 Y CB 0.176 38.608 38.460 -0.047 0.000 1.111 63 Y HN 0.265 nan 8.280 nan 0.000 0.604 64 V N 5.597 125.051 119.914 -0.768 0.000 2.735 64 V HA 0.519 4.640 4.120 0.002 0.000 0.310 64 V C -0.310 175.383 176.094 -0.668 0.000 1.061 64 V CA -1.660 60.345 62.300 -0.492 0.000 0.913 64 V CB 1.585 33.236 31.823 -0.287 0.000 1.005 64 V HN 0.833 nan 8.190 nan 0.000 0.428 65 L N 2.734 123.818 121.223 -0.231 0.000 2.529 65 L HA 0.086 4.427 4.340 0.002 0.000 0.287 65 L C 1.242 178.032 176.870 -0.134 0.000 1.241 65 L CA 0.270 55.078 54.840 -0.053 0.000 0.857 65 L CB -0.239 41.874 42.059 0.090 0.000 1.113 65 L HN 0.757 nan 8.230 nan 0.000 0.504 66 Y N 1.577 121.812 120.300 -0.109 0.000 2.145 66 Y HA -0.244 4.306 4.550 0.002 0.000 0.286 66 Y C 2.477 178.423 175.900 0.078 0.000 1.145 66 Y CA 1.892 59.865 58.100 -0.212 0.000 1.148 66 Y CB -0.352 37.841 38.460 -0.445 0.000 0.981 66 Y HN 0.570 nan 8.280 nan 0.000 0.507 67 R N 0.114 120.920 120.500 0.509 0.000 2.417 67 R HA -0.149 4.192 4.340 0.002 0.000 0.220 67 R C 0.186 176.607 176.300 0.201 0.000 1.128 67 R CA 1.914 58.258 56.100 0.408 0.000 1.048 67 R CB -0.359 30.066 30.300 0.208 0.000 0.835 67 R HN 0.205 nan 8.270 nan 0.000 0.483 68 D N -0.327 120.139 120.400 0.110 0.000 2.469 68 D HA 0.122 4.763 4.640 0.002 0.000 0.213 68 D C -0.157 176.155 176.300 0.020 0.000 1.135 68 D CA -0.031 53.998 54.000 0.048 0.000 0.834 68 D CB 0.398 41.203 40.800 0.008 0.000 1.009 68 D HN 0.142 nan 8.370 nan 0.000 0.507 69 R N 0.444 120.954 120.500 0.017 0.000 2.441 69 R HA 0.531 4.872 4.340 0.002 0.000 0.284 69 R C 1.036 177.394 176.300 0.095 0.000 1.070 69 R CA -0.199 55.913 56.100 0.021 0.000 1.047 69 R CB 1.469 31.760 30.300 -0.015 0.000 1.016 69 R HN -0.060 nan 8.270 nan 0.000 0.477 70 A N 3.228 126.083 122.820 0.058 0.000 1.821 70 A HA -0.202 4.119 4.320 0.002 0.000 0.215 70 A C 1.566 179.160 177.584 0.015 0.000 1.214 70 A CA 1.468 53.527 52.037 0.036 0.000 0.608 70 A CB -0.549 18.456 19.000 0.009 0.000 0.862 70 A HN 0.857 nan 8.150 nan 0.000 0.448 71 E N -0.806 119.369 120.200 -0.041 0.000 2.271 71 E HA -0.256 4.095 4.350 0.002 0.000 0.209 71 E C 0.159 176.539 176.600 -0.366 0.000 1.046 71 E CA 1.631 57.899 56.400 -0.220 0.000 0.840 71 E CB -0.589 28.936 29.700 -0.293 0.000 0.738 71 E HN 0.811 nan 8.360 nan 0.000 0.470 72 W N -0.478 120.757 121.300 -0.107 0.000 1.844 72 W HA 0.659 5.320 4.660 0.002 0.000 0.310 72 W C 0.709 177.206 176.519 -0.036 0.000 0.760 72 W CA -0.092 57.163 57.345 -0.150 0.000 2.103 72 W CB 0.397 29.641 29.460 -0.359 0.000 2.217 72 W HN 0.111 nan 8.180 nan 0.000 0.408 73 A N -0.045 122.843 122.820 0.114 0.000 2.138 73 A HA -0.035 4.286 4.320 0.002 0.000 0.203 73 A C 1.886 179.530 177.584 0.100 0.000 1.286 73 A CA 0.803 52.911 52.037 0.119 0.000 0.929 73 A CB 0.093 19.131 19.000 0.062 0.000 0.975 73 A HN 0.376 nan 8.150 nan 0.000 0.480 74 D N -0.592 119.839 120.400 0.050 0.000 2.289 74 D HA -0.010 4.631 4.640 0.002 0.000 0.207 74 D C 0.379 176.727 176.300 0.081 0.000 0.966 74 D CA 0.320 54.342 54.000 0.036 0.000 0.868 74 D CB 0.036 40.825 40.800 -0.019 0.000 0.943 74 D HN 0.187 nan 8.370 nan 0.000 0.514 75 I N 2.186 122.845 120.570 0.148 0.000 2.428 75 I HA 0.146 4.317 4.170 0.002 0.000 0.289 75 I C -0.359 175.960 176.117 0.337 0.000 1.019 75 I CA -0.612 60.834 61.300 0.242 0.000 1.351 75 I CB 1.287 39.493 38.000 0.343 0.000 1.412 75 I HN -0.168 nan 8.210 nan 0.000 0.513 76 D N 8.443 128.969 120.400 0.211 0.000 2.329 76 D HA 0.320 4.961 4.640 0.002 0.000 0.232 76 D C -2.188 174.146 176.300 0.057 0.000 1.088 76 D CA -1.253 52.819 54.000 0.119 0.000 0.835 76 D CB 1.247 42.080 40.800 0.055 0.000 1.078 76 D HN 0.230 nan 8.370 nan 0.000 0.495 77 P HA 0.048 nan 4.420 nan 0.000 0.271 77 P C -0.429 176.766 177.300 -0.174 0.000 1.216 77 P CA -0.363 62.541 63.100 -0.326 0.000 0.771 77 P CB 0.945 32.048 31.700 -0.995 0.000 0.864 78 V N 5.882 125.732 119.914 -0.105 0.000 2.370 78 V HA 0.253 4.374 4.120 0.002 0.000 0.279 78 V C -1.653 174.400 176.094 -0.068 0.000 1.029 78 V CA -2.035 60.224 62.300 -0.069 0.000 0.870 78 V CB 0.932 32.730 31.823 -0.041 0.000 0.984 78 V HN 0.571 nan 8.190 nan 0.000 0.451 79 P HA 0.071 nan 4.420 nan 0.000 0.271 79 P C -0.591 176.692 177.300 -0.029 0.000 1.233 79 P CA -0.325 62.746 63.100 -0.049 0.000 0.789 79 P CB 0.792 32.470 31.700 -0.036 0.000 0.951 80 Q N 1.411 121.194 119.800 -0.028 0.000 2.373 80 Q HA 0.060 4.401 4.340 0.002 0.000 0.255 80 Q C 0.026 176.033 176.000 0.011 0.000 0.980 80 Q CA -0.048 55.749 55.803 -0.010 0.000 0.882 80 Q CB 0.113 28.842 28.738 -0.015 0.000 1.249 80 Q HN 0.239 nan 8.270 nan 0.000 0.438 81 N N 2.959 121.668 118.700 0.016 0.000 3.194 81 N HA 0.105 4.846 4.740 0.002 0.000 0.271 81 N C -0.884 174.641 175.510 0.025 0.000 1.308 81 N CA -0.173 52.888 53.050 0.018 0.000 1.042 81 N CB 0.482 38.978 38.487 0.014 0.000 1.310 81 N HN 0.594 nan 8.380 nan 0.000 0.502 82 D N 1.005 121.424 120.400 0.031 0.000 2.183 82 D HA 0.129 4.770 4.640 0.002 0.000 0.203 82 D C 0.997 177.309 176.300 0.021 0.000 0.969 82 D CA 1.404 55.423 54.000 0.032 0.000 0.842 82 D CB 0.055 40.880 40.800 0.041 0.000 0.957 82 D HN 0.677 nan 8.370 nan 0.000 0.484 83 G N 0.306 109.116 108.800 0.017 0.000 2.462 83 G HA2 -0.136 3.825 3.960 0.002 0.000 0.685 83 G HA3 -0.136 3.825 3.960 0.002 0.000 0.685 83 G C -1.837 173.069 174.900 0.009 0.000 1.295 83 G CA -0.259 44.849 45.100 0.012 0.000 0.941 83 G HN -0.080 nan 8.290 nan 0.000 0.554 84 P HA 0.027 nan 4.420 nan 0.000 0.213 84 P C 0.847 178.149 177.300 0.003 0.000 1.170 84 P CA 1.672 64.775 63.100 0.005 0.000 0.898 84 P CB -0.157 31.545 31.700 0.004 0.000 0.787 85 S N 2.115 117.816 115.700 0.003 0.000 2.434 85 S HA 0.439 4.910 4.470 0.002 0.000 0.318 85 S C -2.400 172.200 174.600 -0.000 0.000 1.062 85 S CA -1.088 57.112 58.200 -0.000 0.000 1.116 85 S CB 0.613 63.812 63.200 -0.001 0.000 0.977 85 S HN 0.161 nan 8.310 nan 0.000 0.480 86 P HA 0.396 nan 4.420 nan 0.000 0.292 86 P C -0.244 177.050 177.300 -0.011 0.000 1.287 86 P CA -0.613 62.486 63.100 -0.002 0.000 0.800 86 P CB 1.147 32.847 31.700 0.000 0.000 0.945 87 V N 1.869 121.777 119.914 -0.010 0.000 2.713 87 V HA 0.412 4.533 4.120 0.002 0.000 0.307 87 V C 0.902 176.981 176.094 -0.026 0.000 1.052 87 V CA -0.547 61.743 62.300 -0.017 0.000 0.967 87 V CB 1.292 33.108 31.823 -0.011 0.000 1.019 87 V HN 0.583 nan 8.190 nan 0.000 0.459 88 V N 0.093 119.985 119.914 -0.036 0.000 4.374 88 V HA -0.252 3.869 4.120 0.002 0.000 0.218 88 V C 0.564 176.613 176.094 -0.075 0.000 0.599 88 V CA 1.706 63.975 62.300 -0.053 0.000 0.843 88 V CB -2.636 29.161 31.823 -0.043 0.000 0.841 88 V HN 1.469 nan 8.190 nan 0.000 1.012 89 Q N 0.302 120.057 119.800 -0.076 0.000 2.337 89 Q HA 0.514 4.855 4.340 0.002 0.000 0.270 89 Q C -0.038 175.838 176.000 -0.207 0.000 1.002 89 Q CA -0.318 55.423 55.803 -0.103 0.000 0.888 89 Q CB 0.952 29.651 28.738 -0.064 0.000 1.222 89 Q HN 0.829 nan 8.270 nan 0.000 0.400 90 I N 4.060 124.397 120.570 -0.388 0.000 2.385 90 I HA 0.153 4.324 4.170 0.002 0.000 0.294 90 I C 0.080 175.768 176.117 -0.716 0.000 0.988 90 I CA -0.745 60.175 61.300 -0.635 0.000 1.265 90 I CB 1.341 38.739 38.000 -1.003 0.000 1.388 90 I HN 0.563 nan 8.210 nan 0.000 0.480 91 I N 7.406 127.705 120.570 -0.452 0.000 2.227 91 I HA 0.102 4.273 4.170 0.002 0.000 0.297 91 I C -0.123 175.828 176.117 -0.277 0.000 1.173 91 I CA -0.274 60.861 61.300 -0.276 0.000 1.356 91 I CB -1.229 36.680 38.000 -0.151 0.000 1.485 91 I HN 0.384 nan 8.210 nan 0.000 0.604 92 Y N 2.831 123.042 120.300 -0.149 0.000 2.578 92 Y HA 0.024 4.575 4.550 0.002 0.000 0.339 92 Y C 1.642 177.501 175.900 -0.068 0.000 1.231 92 Y CA 0.147 58.131 58.100 -0.194 0.000 1.461 92 Y CB 0.396 38.769 38.460 -0.145 0.000 1.323 92 Y HN 0.572 nan 8.280 nan 0.000 0.590 93 S N 0.823 116.596 115.700 0.121 0.000 2.617 93 S HA 0.063 4.534 4.470 0.002 0.000 0.259 93 S C 1.089 175.796 174.600 0.178 0.000 1.301 93 S CA -0.483 57.789 58.200 0.121 0.000 0.984 93 S CB 1.215 64.483 63.200 0.113 0.000 0.954 93 S HN 0.756 nan 8.310 nan 0.000 0.572 94 E N 0.977 121.260 120.200 0.137 0.000 2.017 94 E HA -0.083 4.268 4.350 0.002 0.000 0.193 94 E C 1.994 178.697 176.600 0.171 0.000 0.997 94 E CA 1.730 58.211 56.400 0.135 0.000 0.804 94 E CB -0.379 29.385 29.700 0.106 0.000 0.757 94 E HN 0.754 nan 8.360 nan 0.000 0.448 95 K N -0.754 119.753 120.400 0.178 0.000 2.000 95 K HA -0.209 4.112 4.320 0.002 0.000 0.218 95 K C 2.148 178.872 176.600 0.207 0.000 1.053 95 K CA 1.894 58.296 56.287 0.192 0.000 0.946 95 K CB -0.576 32.002 32.500 0.130 0.000 0.723 95 K HN 0.147 nan 8.250 nan 0.000 0.446 96 F N 1.351 121.352 119.950 0.085 0.000 2.063 96 F HA -0.303 4.225 4.527 0.002 0.000 0.298 96 F C 2.467 178.311 175.800 0.072 0.000 1.109 96 F CA 1.591 59.653 58.000 0.104 0.000 1.212 96 F CB -0.058 39.026 39.000 0.140 0.000 0.973 96 F HN 0.006 nan 8.300 nan 0.000 0.480 97 R N 0.183 120.914 120.500 0.386 0.000 2.193 97 R HA -0.184 4.157 4.340 0.002 0.000 0.229 97 R C 1.627 177.959 176.300 0.054 0.000 1.110 97 R CA 1.649 57.841 56.100 0.153 0.000 0.988 97 R CB -0.617 29.755 30.300 0.119 0.000 0.871 97 R HN 0.459 nan 8.270 nan 0.000 0.458 98 D N -0.632 119.814 120.400 0.077 0.000 2.092 98 D HA -0.114 4.527 4.640 0.002 0.000 0.203 98 D C 1.798 178.073 176.300 -0.040 0.000 0.978 98 D CA 1.349 55.379 54.000 0.050 0.000 0.861 98 D CB -0.105 40.794 40.800 0.164 0.000 1.005 98 D HN -0.106 nan 8.370 nan 0.000 0.450 99 V N -0.143 119.702 119.914 -0.114 0.000 2.511 99 V HA -0.290 3.831 4.120 0.002 0.000 0.257 99 V C 1.970 177.753 176.094 -0.519 0.000 1.088 99 V CA 1.815 63.846 62.300 -0.448 0.000 1.098 99 V CB -0.717 30.842 31.823 -0.440 0.000 0.674 99 V HN 0.351 nan 8.190 nan 0.000 0.470 100 Y N -0.532 119.585 120.300 -0.304 0.000 2.396 100 Y HA -0.017 4.534 4.550 0.002 0.000 0.292 100 Y C 2.294 178.128 175.900 -0.109 0.000 1.128 100 Y CA 1.033 58.988 58.100 -0.241 0.000 1.194 100 Y CB -0.042 38.224 38.460 -0.324 0.000 1.124 100 Y HN 0.260 nan 8.280 nan 0.000 0.543 101 D N -0.921 119.474 120.400 -0.008 0.000 2.221 101 D HA -0.197 4.444 4.640 0.002 0.000 0.204 101 D C 1.486 177.720 176.300 -0.109 0.000 0.982 101 D CA 1.409 55.361 54.000 -0.080 0.000 0.857 101 D CB -0.228 40.470 40.800 -0.169 0.000 0.934 101 D HN 0.280 nan 8.370 nan 0.000 0.475 102 Y N -0.473 119.730 120.300 -0.161 0.000 2.176 102 Y HA -0.042 4.509 4.550 0.002 0.000 0.291 102 Y C 2.035 177.807 175.900 -0.213 0.000 1.122 102 Y CA 0.412 58.380 58.100 -0.221 0.000 1.128 102 Y CB -0.923 37.251 38.460 -0.476 0.000 1.005 102 Y HN -0.015 nan 8.280 nan 0.000 0.509 103 F N 0.784 120.575 119.950 -0.265 0.000 2.184 103 F HA -0.286 4.242 4.527 0.002 0.000 0.301 103 F C 2.443 178.110 175.800 -0.222 0.000 1.076 103 F CA 1.802 59.604 58.000 -0.331 0.000 1.295 103 F CB -0.318 38.382 39.000 -0.500 0.000 1.026 103 F HN -0.116 nan 8.300 nan 0.000 0.494 104 R N 0.304 120.758 120.500 -0.076 0.000 2.083 104 R HA -0.191 4.150 4.340 0.002 0.000 0.237 104 R C 2.541 178.696 176.300 -0.241 0.000 1.137 104 R CA 1.486 57.498 56.100 -0.147 0.000 0.951 104 R CB -0.804 29.491 30.300 -0.007 0.000 0.851 104 R HN 0.447 nan 8.270 nan 0.000 0.434 105 A N 0.132 122.880 122.820 -0.121 0.000 1.851 105 A HA -0.172 4.149 4.320 0.002 0.000 0.216 105 A C 2.277 179.780 177.584 -0.135 0.000 1.195 105 A CA 1.953 53.955 52.037 -0.059 0.000 0.622 105 A CB -0.940 18.115 19.000 0.091 0.000 0.831 105 A HN 0.208 nan 8.150 nan 0.000 0.444 106 V N 0.187 119.999 119.914 -0.169 0.000 2.278 106 V HA -0.301 3.820 4.120 0.002 0.000 0.251 106 V C 2.517 178.326 176.094 -0.474 0.000 1.062 106 V CA 2.071 64.231 62.300 -0.233 0.000 1.038 106 V CB -0.829 30.854 31.823 -0.234 0.000 0.646 106 V HN 0.587 nan 8.190 nan 0.000 0.447 107 L N -0.332 120.371 121.223 -0.867 0.000 1.994 107 L HA -0.270 4.071 4.340 0.002 0.000 0.208 107 L C 2.682 179.358 176.870 -0.324 0.000 1.071 107 L CA 2.556 56.890 54.840 -0.842 0.000 0.745 107 L CB -0.598 40.842 42.059 -1.033 0.000 0.892 107 L HN 0.509 nan 8.230 nan 0.000 0.431 108 Q N 0.516 120.163 119.800 -0.254 0.000 2.077 108 Q HA -0.241 4.100 4.340 0.002 0.000 0.206 108 Q C 1.682 177.650 176.000 -0.055 0.000 0.989 108 Q CA 2.018 57.754 55.803 -0.112 0.000 0.853 108 Q CB -0.075 28.612 28.738 -0.086 0.000 0.907 108 Q HN 0.492 nan 8.270 nan 0.000 0.418 109 R N 0.214 120.683 120.500 -0.051 0.000 2.586 109 R HA 0.059 4.400 4.340 0.002 0.000 0.306 109 R C -0.419 175.897 176.300 0.026 0.000 1.079 109 R CA 0.457 56.553 56.100 -0.006 0.000 1.083 109 R CB -0.174 30.126 30.300 -0.001 0.000 1.306 109 R HN 0.114 nan 8.270 nan 0.000 0.567 110 D N 3.041 123.468 120.400 0.045 0.000 2.827 110 D HA -0.221 4.420 4.640 0.002 0.000 0.217 110 D C -0.470 175.940 176.300 0.184 0.000 1.233 110 D CA 1.014 55.118 54.000 0.172 0.000 0.618 110 D CB -0.595 40.297 40.800 0.154 0.000 0.984 110 D HN 0.743 nan 8.370 nan 0.000 0.399 111 E N 0.752 121.049 120.200 0.162 0.000 1.858 111 E HA 0.033 4.384 4.350 0.002 0.000 0.267 111 E C 0.357 177.097 176.600 0.232 0.000 1.215 111 E CA -0.517 55.964 56.400 0.135 0.000 0.952 111 E CB 0.267 30.009 29.700 0.071 0.000 1.058 111 E HN 0.057 nan 8.360 nan 0.000 0.407 112 R N 2.645 123.227 120.500 0.136 0.000 4.739 112 R HA 0.026 4.367 4.340 0.002 0.000 0.203 112 R C -0.013 176.312 176.300 0.042 0.000 2.125 112 R CA 0.169 56.304 56.100 0.059 0.000 1.743 112 R CB -0.451 29.832 30.300 -0.028 0.000 1.271 112 R HN 0.531 nan 8.270 nan 0.000 0.746 113 S N -1.799 113.955 115.700 0.091 0.000 2.686 113 S HA 0.124 4.595 4.470 0.002 0.000 0.270 113 S C 1.063 175.704 174.600 0.069 0.000 1.194 113 S CA -0.733 57.485 58.200 0.031 0.000 0.990 113 S CB 1.433 64.615 63.200 -0.030 0.000 1.029 113 S HN 0.303 nan 8.310 nan 0.000 0.560 114 E N 0.337 120.546 120.200 0.016 0.000 2.216 114 E HA 0.028 4.379 4.350 0.002 0.000 0.192 114 E C 2.079 178.749 176.600 0.116 0.000 0.973 114 E CA 0.611 57.046 56.400 0.058 0.000 0.851 114 E CB -0.155 29.524 29.700 -0.034 0.000 0.804 114 E HN 0.736 nan 8.360 nan 0.000 0.477 115 R N 0.166 120.682 120.500 0.027 0.000 2.189 115 R HA 0.116 4.457 4.340 0.002 0.000 0.223 115 R C 2.096 178.677 176.300 0.468 0.000 1.092 115 R CA 1.107 57.274 56.100 0.112 0.000 0.989 115 R CB -0.336 29.761 30.300 -0.338 0.000 0.876 115 R HN 0.129 nan 8.270 nan 0.000 0.457 116 A N 1.465 124.502 122.820 0.361 0.000 1.878 116 A HA -0.056 4.265 4.320 0.002 0.000 0.213 116 A C 1.928 179.736 177.584 0.373 0.000 1.192 116 A CA 0.499 52.808 52.037 0.453 0.000 0.619 116 A CB -0.562 18.699 19.000 0.435 0.000 0.837 116 A HN 0.356 nan 8.150 nan 0.000 0.446 117 F N 1.046 121.113 119.950 0.195 0.000 2.192 117 F HA -0.183 4.345 4.527 0.002 0.000 0.301 117 F C 2.023 177.868 175.800 0.075 0.000 1.079 117 F CA 2.094 60.166 58.000 0.118 0.000 1.303 117 F CB -0.071 38.953 39.000 0.041 0.000 1.024 117 F HN 0.131 nan 8.300 nan 0.000 0.494 118 K N -0.345 120.109 120.400 0.091 0.000 2.062 118 K HA -0.116 4.205 4.320 0.002 0.000 0.205 118 K C 1.929 178.517 176.600 -0.019 0.000 1.051 118 K CA 1.159 57.440 56.287 -0.010 0.000 0.941 118 K CB -0.555 32.030 32.500 0.142 0.000 0.719 118 K HN 0.250 nan 8.250 nan 0.000 0.440 119 L N 1.757 123.039 121.223 0.099 0.000 2.189 119 L HA -0.187 4.154 4.340 0.002 0.000 0.214 119 L C 2.063 178.809 176.870 -0.207 0.000 1.097 119 L CA 2.137 56.941 54.840 -0.061 0.000 0.764 119 L CB -0.962 41.042 42.059 -0.090 0.000 0.900 119 L HN 0.292 nan 8.230 nan 0.000 0.436 120 T N -4.164 110.284 114.554 -0.178 0.000 3.043 120 T HA -0.101 4.250 4.350 0.002 0.000 0.263 120 T C 2.072 176.526 174.700 -0.410 0.000 1.094 120 T CA 0.590 62.517 62.100 -0.288 0.000 1.127 120 T CB -0.440 68.337 68.868 -0.152 0.000 0.905 120 T HN 0.360 nan 8.240 nan 0.000 0.490 121 R N 1.059 121.317 120.500 -0.403 0.000 2.092 121 R HA -0.094 4.247 4.340 0.002 0.000 0.231 121 R C 1.534 177.686 176.300 -0.246 0.000 1.119 121 R CA 1.666 57.541 56.100 -0.375 0.000 0.970 121 R CB -0.223 29.805 30.300 -0.454 0.000 0.864 121 R HN 0.434 nan 8.270 nan 0.000 0.440 122 D N 0.038 120.300 120.400 -0.229 0.000 2.106 122 D HA -0.049 4.592 4.640 0.002 0.000 0.203 122 D C 1.664 177.752 176.300 -0.353 0.000 0.977 122 D CA 1.370 55.251 54.000 -0.200 0.000 0.844 122 D CB -0.419 40.341 40.800 -0.067 0.000 1.002 122 D HN 0.209 nan 8.370 nan 0.000 0.461 123 A N 0.478 122.970 122.820 -0.546 0.000 2.139 123 A HA -0.141 4.180 4.320 0.002 0.000 0.221 123 A C 2.224 179.441 177.584 -0.611 0.000 1.159 123 A CA 0.882 52.392 52.037 -0.879 0.000 0.662 123 A CB -0.674 17.544 19.000 -1.303 0.000 0.796 123 A HN 0.231 nan 8.150 nan 0.000 0.463 124 I N -1.743 118.538 120.570 -0.482 0.000 2.731 124 I HA -0.058 4.113 4.170 0.002 0.000 0.260 124 I C 2.443 178.430 176.117 -0.216 0.000 1.138 124 I CA 0.571 61.609 61.300 -0.437 0.000 1.461 124 I CB -0.036 37.574 38.000 -0.650 0.000 1.128 124 I HN 0.269 nan 8.210 nan 0.000 0.438 125 E N 1.026 121.122 120.200 -0.173 0.000 2.204 125 E HA -0.138 4.213 4.350 0.002 0.000 0.194 125 E C 2.088 178.657 176.600 -0.052 0.000 0.989 125 E CA 0.993 57.344 56.400 -0.081 0.000 0.824 125 E CB 0.091 29.745 29.700 -0.077 0.000 0.756 125 E HN 0.465 nan 8.360 nan 0.000 0.477 126 L N 0.217 121.377 121.223 -0.106 0.000 2.610 126 L HA 0.014 4.355 4.340 0.002 0.000 0.232 126 L C 0.665 177.612 176.870 0.128 0.000 1.149 126 L CA 0.216 55.039 54.840 -0.029 0.000 0.872 126 L CB -0.041 41.848 42.059 -0.284 0.000 0.992 126 L HN -0.007 nan 8.230 nan 0.000 0.447 127 N N -0.580 118.168 118.700 0.080 0.000 3.664 127 N HA 0.061 4.802 4.740 0.002 0.000 0.139 127 N C 0.333 175.926 175.510 0.138 0.000 1.286 127 N CA 0.390 53.538 53.050 0.164 0.000 1.541 127 N CB 0.021 38.649 38.487 0.234 0.000 1.689 127 N HN 0.008 nan 8.380 nan 0.000 0.695 128 A N 0.437 123.352 122.820 0.157 0.000 2.272 128 A HA 0.205 4.526 4.320 0.002 0.000 0.213 128 A C 1.591 179.495 177.584 0.534 0.000 1.183 128 A CA 1.501 53.730 52.037 0.320 0.000 0.719 128 A CB -0.249 18.925 19.000 0.291 0.000 0.771 128 A HN 0.659 nan 8.150 nan 0.000 0.484 129 A N -0.540 122.489 122.820 0.347 0.000 2.500 129 A HA 0.230 4.551 4.320 0.002 0.000 0.267 129 A C 0.599 178.398 177.584 0.357 0.000 1.290 129 A CA -0.275 51.962 52.037 0.332 0.000 0.928 129 A CB -0.263 18.877 19.000 0.234 0.000 1.066 129 A HN 0.328 nan 8.150 nan 0.000 0.516 130 N N 0.897 119.799 118.700 0.337 0.000 2.558 130 N HA 0.178 4.919 4.740 0.002 0.000 0.233 130 N C 0.769 176.444 175.510 0.275 0.000 1.038 130 N CA -0.587 52.574 53.050 0.185 0.000 0.934 130 N CB 0.071 38.583 38.487 0.041 0.000 1.175 130 N HN 0.499 nan 8.380 nan 0.000 0.512 131 Y N 1.571 122.060 120.300 0.316 0.000 2.128 131 Y HA -0.143 4.408 4.550 0.002 0.000 0.284 131 Y C 1.932 178.045 175.900 0.354 0.000 1.154 131 Y CA 1.239 59.557 58.100 0.362 0.000 1.149 131 Y CB -1.162 37.430 38.460 0.220 0.000 0.976 131 Y HN 0.204 nan 8.280 nan 0.000 0.505 132 T N 0.694 115.008 114.554 -0.400 0.000 2.714 132 T HA -0.214 4.137 4.350 0.002 0.000 0.268 132 T C 1.869 176.713 174.700 0.239 0.000 1.036 132 T CA 2.029 64.107 62.100 -0.037 0.000 1.148 132 T CB -0.667 68.120 68.868 -0.136 0.000 0.856 132 T HN 0.328 nan 8.240 nan 0.000 0.462 133 V N -1.154 118.803 119.914 0.072 0.000 2.649 133 V HA -0.029 4.092 4.120 0.002 0.000 0.248 133 V C 1.950 178.116 176.094 0.120 0.000 1.054 133 V CA 0.879 63.163 62.300 -0.028 0.000 1.073 133 V CB -0.565 30.940 31.823 -0.530 0.000 0.699 133 V HN 0.589 nan 8.190 nan 0.000 0.463 134 W N -0.399 120.997 121.300 0.159 0.000 2.374 134 W HA -0.137 4.524 4.660 0.002 0.000 0.288 134 W C 2.561 179.257 176.519 0.295 0.000 1.218 134 W CA 1.741 59.198 57.345 0.187 0.000 1.245 134 W CB -0.276 29.301 29.460 0.196 0.000 1.126 134 W HN 0.322 nan 8.180 nan 0.000 0.545 135 H N -0.994 118.372 119.070 0.495 0.000 2.276 135 H HA -0.219 4.338 4.556 0.002 0.000 0.301 135 H C 2.106 177.669 175.328 0.391 0.000 1.073 135 H CA 1.993 58.293 56.048 0.419 0.000 1.311 135 H CB -0.844 29.144 29.762 0.376 0.000 1.379 135 H HN 0.143 nan 8.280 nan 0.000 0.494 136 F N 2.078 122.217 119.950 0.316 0.000 2.184 136 F HA -0.238 4.290 4.527 0.002 0.000 0.301 136 F C 2.958 178.872 175.800 0.189 0.000 1.076 136 F CA 1.945 60.087 58.000 0.237 0.000 1.295 136 F CB -0.307 38.891 39.000 0.330 0.000 1.026 136 F HN 0.080 nan 8.300 nan 0.000 0.494 137 R N -0.036 120.650 120.500 0.311 0.000 2.066 137 R HA -0.177 4.164 4.340 0.002 0.000 0.232 137 R C 2.419 178.875 176.300 0.260 0.000 1.131 137 R CA 1.509 57.762 56.100 0.256 0.000 0.955 137 R CB -0.304 30.117 30.300 0.202 0.000 0.851 137 R HN 0.131 nan 8.270 nan 0.000 0.432 138 R N -0.152 120.503 120.500 0.258 0.000 2.083 138 R HA -0.106 4.235 4.340 0.002 0.000 0.237 138 R C 2.150 178.522 176.300 0.120 0.000 1.137 138 R CA 1.764 58.026 56.100 0.270 0.000 0.951 138 R CB -0.447 29.960 30.300 0.179 0.000 0.851 138 R HN 0.111 nan 8.270 nan 0.000 0.434 139 V N 0.629 120.474 119.914 -0.115 0.000 2.407 139 V HA -0.230 3.891 4.120 0.002 0.000 0.248 139 V C 2.145 178.111 176.094 -0.213 0.000 1.055 139 V CA 1.501 63.682 62.300 -0.198 0.000 1.049 139 V CB -0.440 31.198 31.823 -0.308 0.000 0.662 139 V HN 0.336 nan 8.190 nan 0.000 0.455 140 L N -1.193 119.895 121.223 -0.224 0.000 2.240 140 L HA -0.056 4.285 4.340 0.002 0.000 0.211 140 L C 2.339 179.155 176.870 -0.091 0.000 1.106 140 L CA 1.221 55.971 54.840 -0.151 0.000 0.793 140 L CB -0.489 41.575 42.059 0.008 0.000 0.927 140 L HN 0.341 nan 8.230 nan 0.000 0.446 141 L N -0.342 120.906 121.223 0.041 0.000 2.093 141 L HA -0.162 4.179 4.340 0.002 0.000 0.208 141 L C 2.799 179.594 176.870 -0.125 0.000 1.085 141 L CA 1.492 56.325 54.840 -0.012 0.000 0.755 141 L CB -0.312 41.907 42.059 0.266 0.000 0.904 141 L HN 0.161 nan 8.230 nan 0.000 0.435 142 R N -1.424 118.991 120.500 -0.142 0.000 2.052 142 R HA -0.074 4.267 4.340 0.002 0.000 0.224 142 R C 2.482 178.665 176.300 -0.193 0.000 1.165 142 R CA 1.353 57.307 56.100 -0.243 0.000 0.939 142 R CB -0.986 29.150 30.300 -0.273 0.000 0.834 142 R HN 0.336 nan 8.270 nan 0.000 0.435 143 S N 1.260 116.862 115.700 -0.162 0.000 2.374 143 S HA -0.152 4.319 4.470 0.002 0.000 0.227 143 S C 1.814 176.327 174.600 -0.145 0.000 1.037 143 S CA 1.276 59.393 58.200 -0.139 0.000 1.024 143 S CB -0.155 62.968 63.200 -0.128 0.000 0.861 143 S HN 0.153 nan 8.310 nan 0.000 0.456 144 L N 1.691 122.809 121.223 -0.174 0.000 2.610 144 L HA 0.289 4.630 4.340 0.002 0.000 0.232 144 L C 0.875 177.623 176.870 -0.204 0.000 1.149 144 L CA 0.818 55.540 54.840 -0.196 0.000 0.872 144 L CB -1.148 40.747 42.059 -0.273 0.000 0.992 144 L HN 0.409 nan 8.230 nan 0.000 0.447 145 Q N 0.755 120.441 119.800 -0.189 0.000 2.443 145 Q HA -0.234 4.107 4.340 0.002 0.000 0.362 145 Q C -0.131 175.760 176.000 -0.183 0.000 1.423 145 Q CA 0.839 56.539 55.803 -0.171 0.000 1.037 145 Q CB -0.708 27.948 28.738 -0.137 0.000 1.208 145 Q HN 0.319 nan 8.270 nan 0.000 0.334 146 K N 1.194 121.470 120.400 -0.208 0.000 2.118 146 K HA 0.241 4.562 4.320 0.002 0.000 0.254 146 K C -0.144 176.397 176.600 -0.097 0.000 0.961 146 K CA -0.774 55.382 56.287 -0.218 0.000 0.876 146 K CB 0.999 33.258 32.500 -0.402 0.000 1.077 146 K HN 0.190 nan 8.250 nan 0.000 0.440 147 D N 2.841 123.205 120.400 -0.059 0.000 2.342 147 D HA 0.017 4.658 4.640 0.002 0.000 0.260 147 D C 1.101 177.435 176.300 0.056 0.000 1.278 147 D CA 0.063 54.062 54.000 -0.002 0.000 0.910 147 D CB 0.391 41.192 40.800 0.001 0.000 1.079 147 D HN 0.364 nan 8.370 nan 0.000 0.496 148 L N 2.661 123.931 121.223 0.078 0.000 2.450 148 L HA -0.159 4.182 4.340 0.002 0.000 0.224 148 L C 1.951 178.885 176.870 0.106 0.000 1.149 148 L CA 0.617 55.538 54.840 0.134 0.000 0.816 148 L CB -0.281 41.882 42.059 0.174 0.000 0.932 148 L HN 0.422 nan 8.230 nan 0.000 0.449 149 Q N 0.517 120.360 119.800 0.072 0.000 2.163 149 Q HA -0.145 4.196 4.340 0.002 0.000 0.198 149 Q C 1.999 178.038 176.000 0.066 0.000 0.954 149 Q CA 1.220 57.054 55.803 0.053 0.000 0.851 149 Q CB 0.164 28.922 28.738 0.033 0.000 0.928 149 Q HN 0.386 nan 8.270 nan 0.000 0.459 150 E N -0.127 120.121 120.200 0.080 0.000 2.031 150 E HA -0.227 4.124 4.350 0.002 0.000 0.193 150 E C 1.549 178.243 176.600 0.158 0.000 0.994 150 E CA 1.356 57.817 56.400 0.101 0.000 0.800 150 E CB -0.048 29.710 29.700 0.096 0.000 0.752 150 E HN 0.229 nan 8.360 nan 0.000 0.447 151 E N -0.451 119.868 120.200 0.198 0.000 2.267 151 E HA -0.180 4.171 4.350 0.002 0.000 0.197 151 E C 1.621 178.352 176.600 0.217 0.000 0.998 151 E CA 0.857 57.433 56.400 0.294 0.000 0.830 151 E CB -0.015 29.886 29.700 0.335 0.000 0.751 151 E HN 0.192 nan 8.360 nan 0.000 0.491 152 M N 0.429 120.094 119.600 0.109 0.000 2.099 152 M HA -0.079 4.402 4.480 0.002 0.000 0.262 152 M C 1.477 177.760 176.300 -0.029 0.000 1.067 152 M CA 1.255 56.559 55.300 0.006 0.000 1.124 152 M CB -1.003 31.586 32.600 -0.018 0.000 1.353 152 M HN 0.099 nan 8.290 nan 0.000 0.410 153 N N -0.512 118.205 118.700 0.028 0.000 2.069 153 N HA -0.217 4.524 4.740 0.002 0.000 0.191 153 N C 1.693 177.247 175.510 0.074 0.000 1.031 153 N CA 1.307 54.374 53.050 0.028 0.000 0.852 153 N CB -0.920 37.604 38.487 0.061 0.000 1.018 153 N HN 0.354 nan 8.380 nan 0.000 0.423 154 Y N 1.449 121.752 120.300 0.005 0.000 2.070 154 Y HA -0.172 4.379 4.550 0.002 0.000 0.280 154 Y C 2.330 178.219 175.900 -0.017 0.000 1.148 154 Y CA 1.058 59.164 58.100 0.009 0.000 1.125 154 Y CB -0.913 37.574 38.460 0.045 0.000 0.975 154 Y HN -0.035 nan 8.280 nan 0.000 0.492 155 I N 0.107 120.569 120.570 -0.180 0.000 2.208 155 I HA -0.308 3.863 4.170 0.002 0.000 0.245 155 I C 2.303 178.199 176.117 -0.368 0.000 1.097 155 I CA 2.224 63.331 61.300 -0.322 0.000 1.363 155 I CB -1.124 36.792 38.000 -0.140 0.000 1.051 155 I HN 0.338 nan 8.210 nan 0.000 0.413 156 T N 0.897 115.229 114.554 -0.370 0.000 2.607 156 T HA -0.269 4.082 4.350 0.002 0.000 0.267 156 T C 1.907 176.527 174.700 -0.135 0.000 1.049 156 T CA 2.004 63.819 62.100 -0.476 0.000 1.162 156 T CB -0.753 67.884 68.868 -0.385 0.000 0.863 156 T HN 0.541 nan 8.240 nan 0.000 0.424 157 A N 1.220 123.985 122.820 -0.092 0.000 1.834 157 A HA -0.068 4.253 4.320 0.002 0.000 0.216 157 A C 2.296 179.837 177.584 -0.071 0.000 1.203 157 A CA 1.712 53.732 52.037 -0.028 0.000 0.621 157 A CB -1.171 17.835 19.000 0.010 0.000 0.841 157 A HN 0.534 nan 8.150 nan 0.000 0.446 158 I N -0.641 119.821 120.570 -0.179 0.000 2.479 158 I HA -0.253 3.918 4.170 0.002 0.000 0.258 158 I C 1.996 178.017 176.117 -0.161 0.000 1.165 158 I CA 1.277 62.458 61.300 -0.198 0.000 1.422 158 I CB -0.057 37.703 38.000 -0.401 0.000 1.087 158 I HN 0.414 nan 8.210 nan 0.000 0.441 159 I N 0.064 120.521 120.570 -0.188 0.000 2.716 159 I HA -0.168 4.003 4.170 0.002 0.000 0.259 159 I C 2.166 178.232 176.117 -0.084 0.000 1.172 159 I CA 0.559 61.722 61.300 -0.228 0.000 1.478 159 I CB -0.156 37.604 38.000 -0.400 0.000 1.104 159 I HN 0.176 nan 8.210 nan 0.000 0.439 160 E N 0.867 121.063 120.200 -0.006 0.000 2.153 160 E HA -0.227 4.124 4.350 0.002 0.000 0.194 160 E C 1.717 178.318 176.600 0.003 0.000 0.988 160 E CA 1.075 57.483 56.400 0.012 0.000 0.811 160 E CB -0.061 29.666 29.700 0.044 0.000 0.746 160 E HN 0.613 nan 8.360 nan 0.000 0.466 161 E N 0.524 120.719 120.200 -0.008 0.000 2.158 161 E HA -0.088 4.263 4.350 0.002 0.000 0.191 161 E C 0.440 177.046 176.600 0.011 0.000 0.982 161 E CA 0.548 56.949 56.400 0.002 0.000 0.823 161 E CB 0.166 29.864 29.700 -0.004 0.000 0.766 161 E HN 0.284 nan 8.360 nan 0.000 0.468 162 Q N 0.028 119.829 119.800 0.003 0.000 3.761 162 Q HA 0.178 4.519 4.340 0.002 0.000 0.206 162 Q C -2.528 173.496 176.000 0.040 0.000 0.900 162 Q CA -1.249 54.571 55.803 0.027 0.000 0.737 162 Q CB 1.199 29.956 28.738 0.033 0.000 1.454 162 Q HN -0.007 nan 8.270 nan 0.000 0.448 163 P HA 0.016 nan 4.420 nan 0.000 0.253 163 P C 0.079 177.586 177.300 0.346 0.000 1.281 163 P CA 0.299 63.580 63.100 0.303 0.000 0.792 163 P CB 0.247 32.110 31.700 0.271 0.000 1.193 164 K N 0.341 120.818 120.400 0.128 0.000 2.861 164 K HA 0.202 4.523 4.320 0.002 0.000 0.210 164 K C -0.164 176.360 176.600 -0.127 0.000 1.112 164 K CA -0.262 56.036 56.287 0.017 0.000 1.076 164 K CB 0.166 32.723 32.500 0.095 0.000 0.853 164 K HN 0.002 nan 8.250 nan 0.000 0.463 165 N N -0.201 118.380 118.700 -0.198 0.000 2.258 165 N HA 0.146 4.887 4.740 0.002 0.000 0.299 165 N C 0.344 175.731 175.510 -0.205 0.000 1.047 165 N CA -0.408 52.582 53.050 -0.100 0.000 0.814 165 N CB 0.818 39.319 38.487 0.023 0.000 1.413 165 N HN -0.093 nan 8.380 nan 0.000 0.478 166 Y N 0.968 121.205 120.300 -0.105 0.000 2.263 166 Y HA -0.109 4.442 4.550 0.002 0.000 0.292 166 Y C 2.095 177.963 175.900 -0.052 0.000 1.130 166 Y CA 1.246 59.339 58.100 -0.012 0.000 1.179 166 Y CB 0.211 38.701 38.460 0.050 0.000 0.998 166 Y HN 0.564 nan 8.280 nan 0.000 0.532 167 Q N 0.122 119.902 119.800 -0.034 0.000 2.049 167 Q HA -0.109 4.232 4.340 0.002 0.000 0.198 167 Q C 2.461 177.981 176.000 -0.800 0.000 0.971 167 Q CA 1.808 57.333 55.803 -0.464 0.000 0.833 167 Q CB -1.666 26.550 28.738 -0.870 0.000 0.896 167 Q HN 0.537 nan 8.270 nan 0.000 0.434 168 V N -2.145 117.380 119.914 -0.649 0.000 2.380 168 V HA -0.217 3.904 4.120 0.002 0.000 0.251 168 V C 1.848 177.603 176.094 -0.565 0.000 1.063 168 V CA 1.858 63.759 62.300 -0.665 0.000 1.055 168 V CB -1.254 30.313 31.823 -0.428 0.000 0.657 168 V HN 0.234 nan 8.190 nan 0.000 0.455 169 W N -0.105 120.993 121.300 -0.336 0.000 2.494 169 W HA 0.106 4.767 4.660 0.001 0.000 0.286 169 W C 2.676 179.010 176.519 -0.309 0.000 1.218 169 W CA 1.068 58.230 57.345 -0.305 0.000 1.313 169 W CB -0.543 28.776 29.460 -0.236 0.000 1.105 169 W HN 0.400 nan 8.180 nan 0.000 0.561 170 H N -1.425 117.566 119.070 -0.133 0.000 2.423 170 H HA -0.186 4.371 4.556 0.002 0.000 0.297 170 H C 1.981 177.155 175.328 -0.258 0.000 1.075 170 H CA 2.343 58.277 56.048 -0.191 0.000 1.342 170 H CB -0.501 29.176 29.762 -0.141 0.000 1.395 170 H HN 0.177 nan 8.280 nan 0.000 0.530 171 H N 0.164 118.912 119.070 -0.537 0.000 2.353 171 H HA -0.012 4.545 4.556 0.002 0.000 0.300 171 H C 2.519 177.579 175.328 -0.447 0.000 1.090 171 H CA 1.684 57.410 56.048 -0.537 0.000 1.327 171 H CB 0.107 29.555 29.762 -0.525 0.000 1.383 171 H HN 0.107 nan 8.280 nan 0.000 0.508 172 R N 0.331 120.644 120.500 -0.311 0.000 2.094 172 R HA -0.173 4.168 4.340 0.002 0.000 0.239 172 R C 2.530 178.671 176.300 -0.265 0.000 1.137 172 R CA 1.740 57.657 56.100 -0.306 0.000 0.943 172 R CB -0.380 29.679 30.300 -0.402 0.000 0.850 172 R HN 0.355 nan 8.270 nan 0.000 0.433 173 R N 0.315 120.610 120.500 -0.341 0.000 2.094 173 R HA -0.163 4.178 4.340 0.002 0.000 0.239 173 R C 2.274 178.377 176.300 -0.329 0.000 1.137 173 R CA 2.109 57.988 56.100 -0.369 0.000 0.943 173 R CB -0.484 29.418 30.300 -0.664 0.000 0.850 173 R HN 0.055 nan 8.270 nan 0.000 0.433 174 V N 1.510 121.088 119.914 -0.561 0.000 2.231 174 V HA -0.324 3.796 4.120 0.002 0.000 0.250 174 V C 2.416 178.063 176.094 -0.746 0.000 1.058 174 V CA 2.280 64.126 62.300 -0.757 0.000 1.022 174 V CB -0.566 30.600 31.823 -1.095 0.000 0.640 174 V HN 0.343 nan 8.190 nan 0.000 0.445 175 L N -0.283 120.567 121.223 -0.621 0.000 2.081 175 L HA -0.188 4.152 4.340 0.002 0.000 0.212 175 L C 2.326 179.194 176.870 -0.003 0.000 1.080 175 L CA 1.393 56.073 54.840 -0.267 0.000 0.754 175 L CB -1.016 40.941 42.059 -0.169 0.000 0.893 175 L HN 0.188 nan 8.230 nan 0.000 0.433 176 V N -0.599 119.342 119.914 0.044 0.000 2.626 176 V HA -0.192 3.929 4.120 0.002 0.000 0.252 176 V C 2.303 178.614 176.094 0.362 0.000 1.067 176 V CA 1.545 63.984 62.300 0.232 0.000 1.081 176 V CB -0.530 31.530 31.823 0.395 0.000 0.686 176 V HN 0.484 nan 8.190 nan 0.000 0.468 177 E N -1.340 119.031 120.200 0.285 0.000 2.230 177 E HA -0.134 4.217 4.350 0.002 0.000 0.192 177 E C 2.029 178.835 176.600 0.343 0.000 0.987 177 E CA 0.777 57.368 56.400 0.319 0.000 0.841 177 E CB -0.050 29.786 29.700 0.227 0.000 0.783 177 E HN 0.634 nan 8.360 nan 0.000 0.481 178 W N 0.714 122.078 121.300 0.107 0.000 2.441 178 W HA 0.075 4.736 4.660 0.002 0.000 0.302 178 W C 1.767 178.324 176.519 0.064 0.000 1.191 178 W CA 0.426 57.807 57.345 0.061 0.000 1.327 178 W CB -0.587 28.884 29.460 0.017 0.000 1.128 178 W HN 0.003 nan 8.180 nan 0.000 0.522 179 L N 0.720 122.135 121.223 0.321 0.000 2.599 179 L HA 0.015 4.356 4.340 0.002 0.000 0.230 179 L C 0.686 177.662 176.870 0.178 0.000 1.141 179 L CA 0.307 55.264 54.840 0.195 0.000 0.877 179 L CB -0.861 41.284 42.059 0.144 0.000 1.009 179 L HN -0.114 nan 8.230 nan 0.000 0.447 180 K N 1.793 122.339 120.400 0.242 0.000 3.679 180 K HA -0.240 4.081 4.320 0.002 0.000 0.274 180 K C -0.374 176.364 176.600 0.230 0.000 0.839 180 K CA 0.807 57.263 56.287 0.282 0.000 0.663 180 K CB -1.002 31.620 32.500 0.203 0.000 1.638 180 K HN 0.358 nan 8.250 nan 0.000 0.443 181 D N -0.803 119.679 120.400 0.136 0.000 2.591 181 D HA 0.191 4.832 4.640 0.002 0.000 0.222 181 D C -2.524 173.624 176.300 -0.253 0.000 1.360 181 D CA -1.665 52.299 54.000 -0.059 0.000 0.967 181 D CB 1.462 42.255 40.800 -0.011 0.000 1.456 181 D HN -0.126 nan 8.370 nan 0.000 0.588 182 P HA 0.104 nan 4.420 nan 0.000 0.272 182 P C 0.994 178.084 177.300 -0.350 0.000 1.408 182 P CA -0.089 62.631 63.100 -0.634 0.000 0.996 182 P CB 0.289 31.178 31.700 -1.352 0.000 1.481 183 S N 1.115 116.668 115.700 -0.244 0.000 2.421 183 S HA -0.261 4.210 4.470 0.002 0.000 0.239 183 S C 1.524 176.055 174.600 -0.115 0.000 1.054 183 S CA 1.503 59.612 58.200 -0.151 0.000 1.035 183 S CB -1.212 61.929 63.200 -0.097 0.000 0.840 183 S HN 0.482 nan 8.310 nan 0.000 0.475 184 Q N -0.922 118.815 119.800 -0.104 0.000 2.165 184 Q HA 0.360 4.701 4.340 0.002 0.000 0.245 184 Q C 0.257 176.245 176.000 -0.021 0.000 0.841 184 Q CA -0.449 55.320 55.803 -0.056 0.000 1.078 184 Q CB 0.408 29.119 28.738 -0.045 0.000 1.169 184 Q HN 0.278 nan 8.270 nan 0.000 0.475 185 E N 1.797 121.959 120.200 -0.062 0.000 2.022 185 E HA 0.051 4.402 4.350 0.002 0.000 0.193 185 E C 1.930 178.525 176.600 -0.008 0.000 0.969 185 E CA 0.626 57.020 56.400 -0.011 0.000 0.834 185 E CB -0.454 29.169 29.700 -0.128 0.000 0.798 185 E HN 0.343 nan 8.360 nan 0.000 0.467 186 L N 1.388 122.542 121.223 -0.115 0.000 2.683 186 L HA -0.217 4.124 4.340 0.002 0.000 0.236 186 L C 2.166 178.930 176.870 -0.176 0.000 1.179 186 L CA 1.383 56.118 54.840 -0.175 0.000 0.822 186 L CB -0.479 41.454 42.059 -0.210 0.000 0.952 186 L HN 0.304 nan 8.230 nan 0.000 0.455 187 E N -0.184 119.975 120.200 -0.069 0.000 2.364 187 E HA -0.110 4.241 4.350 0.002 0.000 0.203 187 E C 2.031 178.646 176.600 0.025 0.000 0.888 187 E CA -0.111 56.260 56.400 -0.050 0.000 0.989 187 E CB -0.068 29.615 29.700 -0.028 0.000 0.985 187 E HN 0.347 nan 8.360 nan 0.000 0.499 188 F N 1.452 121.372 119.950 -0.050 0.000 2.367 188 F HA 0.187 4.715 4.527 0.002 0.000 0.298 188 F C 1.649 177.456 175.800 0.011 0.000 1.094 188 F CA 0.822 58.810 58.000 -0.020 0.000 1.409 188 F CB 0.079 39.070 39.000 -0.016 0.000 1.064 188 F HN -0.032 nan 8.300 nan 0.000 0.528 189 I N 0.593 121.106 120.570 -0.096 0.000 2.439 189 I HA -0.172 3.999 4.170 0.002 0.000 0.251 189 I C 2.581 178.547 176.117 -0.251 0.000 1.139 189 I CA 1.036 62.233 61.300 -0.172 0.000 1.438 189 I CB -0.702 37.278 38.000 -0.033 0.000 1.085 189 I HN 0.287 nan 8.210 nan 0.000 0.427 190 A N 0.120 122.818 122.820 -0.202 0.000 2.067 190 A HA -0.205 4.116 4.320 0.002 0.000 0.217 190 A C 1.907 179.427 177.584 -0.106 0.000 1.156 190 A CA 1.590 53.551 52.037 -0.126 0.000 0.683 190 A CB -0.436 18.491 19.000 -0.122 0.000 0.808 190 A HN 0.403 nan 8.150 nan 0.000 0.455 191 D N 0.024 120.328 120.400 -0.160 0.000 2.097 191 D HA -0.147 4.494 4.640 0.002 0.000 0.197 191 D C 1.693 177.889 176.300 -0.173 0.000 0.984 191 D CA 1.312 55.227 54.000 -0.141 0.000 0.826 191 D CB -0.062 40.652 40.800 -0.143 0.000 0.973 191 D HN 0.248 nan 8.370 nan 0.000 0.460 192 I N 0.607 121.000 120.570 -0.295 0.000 2.202 192 I HA -0.159 4.012 4.170 0.002 0.000 0.242 192 I C 2.296 178.338 176.117 -0.125 0.000 1.091 192 I CA 0.841 62.014 61.300 -0.211 0.000 1.368 192 I CB -1.231 36.640 38.000 -0.215 0.000 1.058 192 I HN 0.207 nan 8.210 nan 0.000 0.410 193 L N 0.693 121.815 121.223 -0.167 0.000 2.642 193 L HA -0.170 4.171 4.340 0.002 0.000 0.236 193 L C 1.759 178.602 176.870 -0.045 0.000 1.169 193 L CA 0.689 55.442 54.840 -0.144 0.000 0.851 193 L CB -0.700 41.203 42.059 -0.260 0.000 0.968 193 L HN 0.338 nan 8.230 nan 0.000 0.453 194 N N -0.527 118.149 118.700 -0.040 0.000 2.356 194 N HA -0.085 4.656 4.740 0.002 0.000 0.178 194 N C 1.675 177.182 175.510 -0.004 0.000 1.075 194 N CA 0.508 53.553 53.050 -0.008 0.000 0.889 194 N CB 0.338 38.821 38.487 -0.007 0.000 0.999 194 N HN 0.251 nan 8.380 nan 0.000 0.464 195 Q N -1.121 118.671 119.800 -0.015 0.000 2.396 195 Q HA 0.160 4.501 4.340 0.002 0.000 0.209 195 Q C -0.861 175.148 176.000 0.016 0.000 0.906 195 Q CA 0.353 56.156 55.803 0.000 0.000 0.927 195 Q CB 0.816 29.550 28.738 -0.007 0.000 1.069 195 Q HN 0.151 nan 8.270 nan 0.000 0.523 196 D N -1.266 119.143 120.400 0.015 0.000 2.296 196 D HA 0.158 4.799 4.640 0.002 0.000 0.224 196 D C -0.426 175.904 176.300 0.050 0.000 1.324 196 D CA -0.046 53.978 54.000 0.041 0.000 0.940 196 D CB 0.543 41.373 40.800 0.050 0.000 1.492 196 D HN 0.014 nan 8.370 nan 0.000 0.531 197 A N 3.321 126.192 122.820 0.086 0.000 2.225 197 A HA -0.068 4.253 4.320 0.002 0.000 0.215 197 A C 1.399 179.187 177.584 0.340 0.000 1.164 197 A CA 0.975 53.111 52.037 0.166 0.000 0.710 197 A CB 0.035 19.129 19.000 0.156 0.000 0.780 197 A HN 0.408 nan 8.150 nan 0.000 0.473 198 K N 0.010 120.556 120.400 0.243 0.000 2.478 198 K HA 0.106 4.427 4.320 0.002 0.000 0.205 198 K C 0.055 176.810 176.600 0.258 0.000 1.033 198 K CA -0.382 56.081 56.287 0.294 0.000 1.091 198 K CB 0.257 32.866 32.500 0.181 0.000 0.844 198 K HN 0.268 nan 8.250 nan 0.000 0.507 199 N N 1.384 120.182 118.700 0.163 0.000 2.418 199 N HA -0.119 4.622 4.740 0.002 0.000 0.277 199 N C 0.495 176.049 175.510 0.074 0.000 1.317 199 N CA 0.458 53.562 53.050 0.089 0.000 0.922 199 N CB 0.253 38.737 38.487 -0.005 0.000 1.194 199 N HN 0.214 nan 8.380 nan 0.000 0.485 200 Y N 4.574 124.842 120.300 -0.053 0.000 2.193 200 Y HA -0.269 4.282 4.550 0.002 0.000 0.285 200 Y C 2.069 177.740 175.900 -0.382 0.000 1.166 200 Y CA 1.840 59.833 58.100 -0.179 0.000 1.181 200 Y CB 0.062 38.335 38.460 -0.312 0.000 0.976 200 Y HN 0.712 nan 8.280 nan 0.000 0.520 201 H N -1.578 117.281 119.070 -0.351 0.000 2.363 201 H HA -0.035 4.522 4.556 0.002 0.000 0.301 201 H C 2.356 177.025 175.328 -1.098 0.000 1.074 201 H CA 1.019 56.574 56.048 -0.822 0.000 1.354 201 H CB -0.531 28.432 29.762 -1.332 0.000 1.397 201 H HN 0.462 nan 8.280 nan 0.000 0.516 202 A N 0.936 123.215 122.820 -0.902 0.000 1.908 202 A HA -0.186 4.135 4.320 0.002 0.000 0.218 202 A C 2.132 179.423 177.584 -0.488 0.000 1.181 202 A CA 1.319 52.891 52.037 -0.774 0.000 0.627 202 A CB -1.154 17.554 19.000 -0.487 0.000 0.818 202 A HN 0.454 nan 8.150 nan 0.000 0.445 203 W N -0.512 120.608 121.300 -0.299 0.000 2.467 203 W HA -0.037 4.623 4.660 0.001 0.000 0.275 203 W C 2.634 178.978 176.519 -0.292 0.000 1.239 203 W CA 0.985 58.182 57.345 -0.247 0.000 1.266 203 W CB 0.081 29.369 29.460 -0.286 0.000 1.112 203 W HN 0.407 nan 8.180 nan 0.000 0.576 204 Q N -0.566 119.131 119.800 -0.172 0.000 2.049 204 Q HA -0.240 4.101 4.340 0.002 0.000 0.198 204 Q C 2.077 178.094 176.000 0.028 0.000 0.971 204 Q CA 1.515 57.225 55.803 -0.155 0.000 0.833 204 Q CB -0.343 28.255 28.738 -0.234 0.000 0.896 204 Q HN 0.322 nan 8.270 nan 0.000 0.434 205 H N 0.688 119.691 119.070 -0.113 0.000 2.353 205 H HA -0.027 4.530 4.556 0.002 0.000 0.300 205 H C 1.944 177.390 175.328 0.196 0.000 1.090 205 H CA 1.648 57.756 56.048 0.100 0.000 1.327 205 H CB 0.091 29.965 29.762 0.187 0.000 1.383 205 H HN 0.023 nan 8.280 nan 0.000 0.508 206 R N 0.025 120.544 120.500 0.032 0.000 2.096 206 R HA -0.120 4.221 4.340 0.002 0.000 0.235 206 R C 2.308 178.635 176.300 0.044 0.000 1.127 206 R CA 1.579 57.662 56.100 -0.030 0.000 0.968 206 R CB 0.049 30.326 30.300 -0.038 0.000 0.861 206 R HN 0.571 nan 8.270 nan 0.000 0.440 207 Q N -1.040 118.791 119.800 0.052 0.000 2.016 207 Q HA -0.227 4.114 4.340 0.002 0.000 0.200 207 Q C 1.816 177.903 176.000 0.145 0.000 0.978 207 Q CA 1.726 57.520 55.803 -0.015 0.000 0.833 207 Q CB -0.351 28.183 28.738 -0.339 0.000 0.895 207 Q HN 0.381 nan 8.270 nan 0.000 0.427 208 W N 1.446 122.753 121.300 0.012 0.000 2.311 208 W HA -0.291 4.370 4.660 0.002 0.000 0.326 208 W C 2.118 178.673 176.519 0.060 0.000 1.239 208 W CA 1.942 59.328 57.345 0.068 0.000 1.258 208 W CB -0.710 28.828 29.460 0.129 0.000 1.165 208 W HN -0.133 nan 8.180 nan 0.000 0.466 209 V N 1.327 121.349 119.914 0.180 0.000 2.277 209 V HA -0.409 3.712 4.120 0.002 0.000 0.253 209 V C 2.275 178.312 176.094 -0.094 0.000 1.067 209 V CA 2.339 64.647 62.300 0.014 0.000 1.047 209 V CB -1.080 30.675 31.823 -0.113 0.000 0.649 209 V HN 0.315 nan 8.190 nan 0.000 0.447 210 I N -1.075 119.384 120.570 -0.187 0.000 2.252 210 I HA -0.261 3.910 4.170 0.002 0.000 0.245 210 I C 2.638 178.316 176.117 -0.731 0.000 1.102 210 I CA 1.576 62.600 61.300 -0.460 0.000 1.385 210 I CB -0.349 37.382 38.000 -0.449 0.000 1.064 210 I HN 0.439 nan 8.210 nan 0.000 0.414 211 Q N 0.377 119.921 119.800 -0.428 0.000 1.965 211 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 211 Q C 2.190 178.018 176.000 -0.286 0.000 0.981 211 Q CA 1.266 56.927 55.803 -0.237 0.000 0.834 211 Q CB -0.026 28.757 28.738 0.074 0.000 0.900 211 Q HN 0.298 nan 8.270 nan 0.000 0.426 212 E N 0.405 120.305 120.200 -0.501 0.000 2.068 212 E HA -0.206 4.145 4.350 0.002 0.000 0.207 212 E C 1.576 177.757 176.600 -0.699 0.000 1.032 212 E CA 1.524 57.468 56.400 -0.760 0.000 0.839 212 E CB -0.371 28.457 29.700 -1.454 0.000 0.758 212 E HN 0.353 nan 8.360 nan 0.000 0.457 213 F N -0.418 119.315 119.950 -0.361 0.000 2.692 213 F HA 0.277 4.805 4.527 0.002 0.000 0.303 213 F C 0.622 176.288 175.800 -0.223 0.000 1.114 213 F CA -0.226 57.627 58.000 -0.245 0.000 1.361 213 F CB -0.052 38.811 39.000 -0.229 0.000 1.063 213 F HN -0.182 nan 8.300 nan 0.000 0.550 214 R N 0.168 120.573 120.500 -0.157 0.000 3.627 214 R HA -0.194 4.147 4.340 0.002 0.000 0.281 214 R C -0.261 175.845 176.300 -0.324 0.000 1.140 214 R CA 0.300 56.280 56.100 -0.200 0.000 0.761 214 R CB -2.391 27.962 30.300 0.088 0.000 1.181 214 R HN 0.370 nan 8.270 nan 0.000 0.472 215 L N -0.363 120.613 121.223 -0.410 0.000 2.803 215 L HA 0.015 4.356 4.340 0.002 0.000 0.241 215 L C 1.243 177.932 176.870 -0.301 0.000 1.404 215 L CA -0.037 54.638 54.840 -0.275 0.000 1.211 215 L CB -0.662 41.268 42.059 -0.214 0.000 1.585 215 L HN 0.221 nan 8.230 nan 0.000 0.430 216 W N 0.192 121.489 121.300 -0.006 0.000 1.302 216 W HA -0.008 4.653 4.660 0.002 0.000 0.330 216 W C 1.501 178.010 176.519 -0.016 0.000 0.743 216 W CA 0.342 57.676 57.345 -0.019 0.000 0.944 216 W CB -0.230 29.195 29.460 -0.058 0.000 1.358 216 W HN 0.330 nan 8.180 nan 0.000 0.574 217 D N -0.632 119.935 120.400 0.278 0.000 3.771 217 D HA -0.360 4.281 4.640 0.002 0.000 0.145 217 D C 0.785 177.146 176.300 0.103 0.000 0.892 217 D CA 1.821 55.898 54.000 0.128 0.000 1.080 217 D CB -1.789 39.061 40.800 0.082 0.000 0.498 217 D HN 0.573 nan 8.370 nan 0.000 0.499 218 N N 1.991 120.731 118.700 0.066 0.000 2.826 218 N HA -0.215 4.526 4.740 0.002 0.000 0.207 218 N C 1.177 176.747 175.510 0.101 0.000 1.285 218 N CA 0.829 53.915 53.050 0.060 0.000 0.984 218 N CB -0.120 38.384 38.487 0.029 0.000 1.052 218 N HN 0.278 nan 8.380 nan 0.000 0.451 219 E N 1.492 121.776 120.200 0.141 0.000 2.072 219 E HA 0.053 4.404 4.350 0.002 0.000 0.190 219 E C 1.955 178.681 176.600 0.210 0.000 0.982 219 E CA 0.520 57.051 56.400 0.219 0.000 0.803 219 E CB -0.220 29.643 29.700 0.272 0.000 0.755 219 E HN 0.383 nan 8.360 nan 0.000 0.453 220 L N 0.247 121.538 121.223 0.114 0.000 2.131 220 L HA -0.220 4.121 4.340 0.002 0.000 0.210 220 L C 1.939 178.819 176.870 0.017 0.000 1.092 220 L CA 1.250 56.106 54.840 0.027 0.000 0.759 220 L CB -0.117 41.922 42.059 -0.034 0.000 0.903 220 L HN 0.209 nan 8.230 nan 0.000 0.435 221 Q N -2.117 117.718 119.800 0.059 0.000 2.488 221 Q HA -0.182 4.159 4.340 0.002 0.000 0.211 221 Q C 1.222 177.300 176.000 0.130 0.000 0.967 221 Q CA 0.823 56.659 55.803 0.056 0.000 0.926 221 Q CB 0.082 28.852 28.738 0.053 0.000 0.992 221 Q HN 0.475 nan 8.270 nan 0.000 0.506 222 Y N -0.476 119.832 120.300 0.014 0.000 2.382 222 Y HA -0.023 4.528 4.550 0.002 0.000 0.292 222 Y C 1.940 177.864 175.900 0.040 0.000 1.151 222 Y CA 0.713 58.837 58.100 0.040 0.000 1.198 222 Y CB -0.344 38.164 38.460 0.080 0.000 1.195 222 Y HN -0.018 nan 8.280 nan 0.000 0.530 223 V N -0.966 118.938 119.914 -0.018 0.000 2.490 223 V HA -0.182 3.939 4.120 0.002 0.000 0.250 223 V C 1.689 177.639 176.094 -0.241 0.000 1.061 223 V CA 2.576 64.769 62.300 -0.177 0.000 1.064 223 V CB -0.632 31.120 31.823 -0.118 0.000 0.670 223 V HN 0.250 nan 8.190 nan 0.000 0.461 224 D N -0.305 119.993 120.400 -0.170 0.000 2.178 224 D HA -0.107 4.534 4.640 0.002 0.000 0.202 224 D C 2.139 178.365 176.300 -0.124 0.000 0.974 224 D CA 1.630 55.529 54.000 -0.168 0.000 0.841 224 D CB -0.110 40.609 40.800 -0.135 0.000 0.953 224 D HN 0.695 nan 8.370 nan 0.000 0.478 225 Q N 0.050 119.782 119.800 -0.113 0.000 1.942 225 Q HA -0.085 4.256 4.340 0.002 0.000 0.203 225 Q C 2.366 178.286 176.000 -0.133 0.000 0.987 225 Q CA 1.009 56.758 55.803 -0.090 0.000 0.844 225 Q CB -0.147 28.560 28.738 -0.053 0.000 0.911 225 Q HN 0.223 nan 8.270 nan 0.000 0.423 226 L N 0.641 121.729 121.223 -0.225 0.000 2.081 226 L HA -0.254 4.087 4.340 0.002 0.000 0.212 226 L C 2.500 179.272 176.870 -0.163 0.000 1.080 226 L CA 0.859 55.583 54.840 -0.194 0.000 0.754 226 L CB -0.538 41.370 42.059 -0.252 0.000 0.893 226 L HN 0.370 nan 8.230 nan 0.000 0.433 227 L N 0.361 121.449 121.223 -0.226 0.000 2.046 227 L HA -0.242 4.099 4.340 0.002 0.000 0.208 227 L C 2.801 179.590 176.870 -0.134 0.000 1.077 227 L CA 1.773 56.457 54.840 -0.261 0.000 0.747 227 L CB -0.391 41.435 42.059 -0.387 0.000 0.896 227 L HN 0.373 nan 8.230 nan 0.000 0.432 228 K N -0.123 120.221 120.400 -0.093 0.000 2.217 228 K HA -0.163 4.158 4.320 0.002 0.000 0.202 228 K C 1.664 178.242 176.600 -0.036 0.000 1.051 228 K CA 1.209 57.467 56.287 -0.048 0.000 0.952 228 K CB -0.131 32.352 32.500 -0.029 0.000 0.736 228 K HN 0.294 nan 8.250 nan 0.000 0.453 229 E N 0.495 120.667 120.200 -0.048 0.000 2.153 229 E HA -0.153 4.198 4.350 0.002 0.000 0.194 229 E C -0.205 176.389 176.600 -0.011 0.000 0.988 229 E CA 1.068 57.452 56.400 -0.028 0.000 0.811 229 E CB 0.050 29.728 29.700 -0.037 0.000 0.746 229 E HN 0.395 nan 8.360 nan 0.000 0.466 230 D N -1.320 119.071 120.400 -0.015 0.000 2.369 230 D HA -0.035 4.606 4.640 0.002 0.000 0.185 230 D C 0.284 176.600 176.300 0.026 0.000 1.253 230 D CA -0.087 53.923 54.000 0.016 0.000 1.107 230 D CB 0.240 41.058 40.800 0.030 0.000 1.588 230 D HN -0.184 nan 8.370 nan 0.000 0.561 231 V N 3.536 123.477 119.914 0.046 0.000 3.186 231 V HA -0.064 4.057 4.120 0.002 0.000 0.270 231 V C 2.221 178.492 176.094 0.295 0.000 1.149 231 V CA 0.959 63.337 62.300 0.131 0.000 1.160 231 V CB -0.668 31.235 31.823 0.134 0.000 0.758 231 V HN 0.461 nan 8.190 nan 0.000 0.516 232 R N 0.514 121.117 120.500 0.172 0.000 2.299 232 R HA 0.092 4.433 4.340 0.002 0.000 0.197 232 R C 0.852 177.250 176.300 0.163 0.000 0.971 232 R CA -0.149 56.042 56.100 0.153 0.000 1.030 232 R CB -0.218 30.142 30.300 0.099 0.000 0.932 232 R HN 0.463 nan 8.270 nan 0.000 0.477 233 N N 1.694 120.496 118.700 0.170 0.000 2.452 233 N HA -0.075 4.666 4.740 0.002 0.000 0.266 233 N C 0.337 175.984 175.510 0.229 0.000 1.175 233 N CA 0.353 53.484 53.050 0.135 0.000 0.945 233 N CB 0.881 39.406 38.487 0.063 0.000 1.063 233 N HN -0.026 nan 8.380 nan 0.000 0.472 234 N N 1.437 120.220 118.700 0.138 0.000 2.392 234 N HA 0.083 4.824 4.740 0.002 0.000 0.177 234 N C 0.963 176.475 175.510 0.003 0.000 1.066 234 N CA 0.356 53.483 53.050 0.128 0.000 0.895 234 N CB 0.374 38.890 38.487 0.048 0.000 0.988 234 N HN 0.378 nan 8.380 nan 0.000 0.457 235 S N -0.907 114.709 115.700 -0.140 0.000 2.357 235 S HA -0.040 4.431 4.470 0.002 0.000 0.221 235 S C 1.833 175.953 174.600 -0.801 0.000 1.031 235 S CA 0.945 58.828 58.200 -0.528 0.000 0.982 235 S CB -0.168 62.660 63.200 -0.620 0.000 0.853 235 S HN 0.159 nan 8.310 nan 0.000 0.458 236 V N -0.145 119.424 119.914 -0.574 0.000 2.515 236 V HA -0.135 3.986 4.120 0.002 0.000 0.250 236 V C 1.732 177.615 176.094 -0.352 0.000 1.058 236 V CA 1.211 63.184 62.300 -0.545 0.000 1.064 236 V CB -0.768 30.837 31.823 -0.363 0.000 0.675 236 V HN 0.578 nan 8.190 nan 0.000 0.461 237 W N 0.349 121.503 121.300 -0.244 0.000 2.467 237 W HA -0.088 4.573 4.660 0.002 0.000 0.275 237 W C 2.485 178.986 176.519 -0.029 0.000 1.239 237 W CA 1.306 58.544 57.345 -0.179 0.000 1.266 237 W CB -0.218 29.148 29.460 -0.156 0.000 1.112 237 W HN 0.302 nan 8.180 nan 0.000 0.576 238 N N 0.132 118.890 118.700 0.097 0.000 2.251 238 N HA -0.191 4.550 4.740 0.002 0.000 0.181 238 N C 1.685 177.253 175.510 0.096 0.000 1.019 238 N CA 1.340 54.445 53.050 0.090 0.000 0.862 238 N CB -0.343 38.096 38.487 -0.079 0.000 0.992 238 N HN -0.023 nan 8.380 nan 0.000 0.429 239 Q N 0.420 120.136 119.800 -0.140 0.000 2.291 239 Q HA 0.022 4.363 4.340 0.002 0.000 0.206 239 Q C 2.001 178.128 176.000 0.212 0.000 0.976 239 Q CA 1.110 56.916 55.803 0.004 0.000 0.875 239 Q CB -0.077 28.509 28.738 -0.254 0.000 0.927 239 Q HN 0.260 nan 8.270 nan 0.000 0.450 240 R N -1.125 119.460 120.500 0.142 0.000 2.062 240 R HA -0.129 4.212 4.340 0.002 0.000 0.229 240 R C 2.133 178.655 176.300 0.369 0.000 1.128 240 R CA 1.359 57.563 56.100 0.174 0.000 0.960 240 R CB -0.392 29.929 30.300 0.034 0.000 0.855 240 R HN 0.507 nan 8.270 nan 0.000 0.432 241 H N -0.562 118.781 119.070 0.455 0.000 2.457 241 H HA -0.152 4.405 4.556 0.002 0.000 0.294 241 H C 1.736 177.303 175.328 0.398 0.000 1.064 241 H CA 1.379 57.736 56.048 0.516 0.000 1.330 241 H CB 0.038 30.045 29.762 0.409 0.000 1.395 241 H HN 0.141 nan 8.280 nan 0.000 0.541 242 F N 0.863 120.968 119.950 0.258 0.000 2.084 242 F HA -0.175 4.353 4.527 0.002 0.000 0.296 242 F C 2.302 178.197 175.800 0.157 0.000 1.111 242 F CA 1.229 59.354 58.000 0.208 0.000 1.224 242 F CB -0.827 38.312 39.000 0.231 0.000 0.991 242 F HN -0.097 nan 8.300 nan 0.000 0.471 243 V N 1.254 121.237 119.914 0.116 0.000 2.214 243 V HA -0.350 3.771 4.120 0.002 0.000 0.244 243 V C 2.431 178.344 176.094 -0.301 0.000 1.045 243 V CA 2.380 64.664 62.300 -0.027 0.000 0.993 243 V CB -0.924 30.973 31.823 0.123 0.000 0.633 243 V HN 0.362 nan 8.190 nan 0.000 0.449 244 I N 1.142 121.561 120.570 -0.253 0.000 2.109 244 I HA -0.395 3.776 4.170 0.002 0.000 0.233 244 I C 2.824 178.604 176.117 -0.562 0.000 1.005 244 I CA 2.627 63.642 61.300 -0.476 0.000 1.294 244 I CB -0.914 36.665 38.000 -0.703 0.000 1.005 244 I HN 0.563 nan 8.210 nan 0.000 0.392 245 S N 0.748 116.149 115.700 -0.499 0.000 2.400 245 S HA -0.306 4.165 4.470 0.002 0.000 0.234 245 S C 1.577 175.963 174.600 -0.356 0.000 1.049 245 S CA 2.420 60.427 58.200 -0.320 0.000 1.039 245 S CB -1.036 62.047 63.200 -0.196 0.000 0.856 245 S HN 0.542 nan 8.310 nan 0.000 0.465 246 N N 0.681 119.062 118.700 -0.532 0.000 2.424 246 N HA 0.104 4.845 4.740 0.002 0.000 0.178 246 N C 1.671 176.642 175.510 -0.899 0.000 1.060 246 N CA 1.121 53.733 53.050 -0.730 0.000 0.901 246 N CB 0.214 38.045 38.487 -1.093 0.000 0.979 246 N HN 0.812 nan 8.380 nan 0.000 0.451 247 T N -3.975 110.094 114.554 -0.808 0.000 3.507 247 T HA 0.015 4.366 4.350 0.002 0.000 0.197 247 T C 1.821 176.266 174.700 -0.426 0.000 0.847 247 T CA 0.595 62.284 62.100 -0.686 0.000 1.531 247 T CB -0.843 67.675 68.868 -0.584 0.000 1.834 247 T HN -0.179 nan 8.240 nan 0.000 0.433 248 T N 0.902 115.238 114.554 -0.363 0.000 3.072 248 T HA 0.371 4.722 4.350 0.002 0.000 0.266 248 T C 1.089 175.615 174.700 -0.290 0.000 1.127 248 T CA 1.370 63.301 62.100 -0.281 0.000 1.107 248 T CB -1.520 67.200 68.868 -0.247 0.000 0.910 248 T HN 1.186 nan 8.240 nan 0.000 0.513 249 G N -0.280 108.297 108.800 -0.371 0.000 2.804 249 G HA2 -0.252 3.709 3.960 0.002 0.000 0.230 249 G HA3 -0.252 3.709 3.960 0.002 0.000 0.230 249 G C -0.034 174.629 174.900 -0.394 0.000 1.386 249 G CA 0.239 45.149 45.100 -0.316 0.000 0.875 249 G HN 0.420 nan 8.290 nan 0.000 0.557 250 Y N 0.329 120.570 120.300 -0.098 0.000 2.444 250 Y HA 0.177 4.728 4.550 0.002 0.000 0.252 250 Y C 2.927 178.816 175.900 -0.018 0.000 1.091 250 Y CA 0.968 59.034 58.100 -0.055 0.000 1.276 250 Y CB 0.460 38.890 38.460 -0.050 0.000 1.170 250 Y HN 0.568 nan 8.280 nan 0.000 0.517 251 S N -0.343 115.420 115.700 0.104 0.000 2.402 251 S HA -0.220 4.251 4.470 0.002 0.000 0.233 251 S C 0.875 175.505 174.600 0.049 0.000 1.030 251 S CA 1.089 59.331 58.200 0.071 0.000 1.003 251 S CB -0.527 62.692 63.200 0.032 0.000 0.813 251 S HN 0.494 nan 8.310 nan 0.000 0.477 252 D N 1.853 122.262 120.400 0.014 0.000 2.426 252 D HA -0.015 4.626 4.640 0.002 0.000 0.261 252 D C 1.021 177.342 176.300 0.034 0.000 1.245 252 D CA 0.031 54.031 54.000 0.001 0.000 0.917 252 D CB 0.456 41.232 40.800 -0.041 0.000 1.123 252 D HN 0.230 nan 8.370 nan 0.000 0.508 253 R N 3.244 123.769 120.500 0.042 0.000 2.096 253 R HA -0.217 4.124 4.340 0.002 0.000 0.240 253 R C 2.137 178.473 176.300 0.059 0.000 1.139 253 R CA 1.802 57.940 56.100 0.063 0.000 0.952 253 R CB -0.477 29.853 30.300 0.049 0.000 0.854 253 R HN 0.609 nan 8.270 nan 0.000 0.436 254 A N 0.957 123.796 122.820 0.032 0.000 1.852 254 A HA -0.207 4.114 4.320 0.002 0.000 0.217 254 A C 2.416 180.018 177.584 0.030 0.000 1.215 254 A CA 2.065 54.117 52.037 0.025 0.000 0.641 254 A CB -1.103 17.900 19.000 0.004 0.000 0.838 254 A HN 0.142 nan 8.150 nan 0.000 0.450 255 V N -0.135 119.782 119.914 0.006 0.000 2.231 255 V HA -0.309 3.812 4.120 0.002 0.000 0.250 255 V C 2.504 178.637 176.094 0.066 0.000 1.058 255 V CA 2.434 64.731 62.300 -0.004 0.000 1.022 255 V CB -1.013 30.761 31.823 -0.081 0.000 0.640 255 V HN 0.656 nan 8.190 nan 0.000 0.445 256 L N 0.223 121.514 121.223 0.114 0.000 1.941 256 L HA -0.228 4.113 4.340 0.002 0.000 0.224 256 L C 2.486 179.441 176.870 0.142 0.000 1.081 256 L CA 2.504 57.462 54.840 0.197 0.000 0.784 256 L CB -1.259 40.917 42.059 0.195 0.000 0.894 256 L HN 0.356 nan 8.230 nan 0.000 0.436 257 E N -0.179 120.090 120.200 0.115 0.000 2.233 257 E HA -0.323 4.028 4.350 0.002 0.000 0.210 257 E C 2.374 179.027 176.600 0.089 0.000 1.046 257 E CA 1.758 58.215 56.400 0.096 0.000 0.844 257 E CB -0.359 29.388 29.700 0.079 0.000 0.741 257 E HN 0.488 nan 8.360 nan 0.000 0.465 258 R N 0.335 120.887 120.500 0.087 0.000 2.055 258 R HA -0.102 4.239 4.340 0.002 0.000 0.228 258 R C 2.039 178.421 176.300 0.136 0.000 1.143 258 R CA 1.211 57.361 56.100 0.083 0.000 0.945 258 R CB -0.216 30.109 30.300 0.042 0.000 0.841 258 R HN 0.088 nan 8.270 nan 0.000 0.429 259 E N 0.562 120.865 120.200 0.171 0.000 2.058 259 E HA -0.153 4.198 4.350 0.002 0.000 0.194 259 E C 2.138 178.930 176.600 0.320 0.000 0.997 259 E CA 1.212 57.785 56.400 0.288 0.000 0.801 259 E CB -0.440 29.510 29.700 0.417 0.000 0.746 259 E HN 0.148 nan 8.360 nan 0.000 0.450 260 V N 2.169 122.206 119.914 0.205 0.000 2.250 260 V HA -0.334 3.787 4.120 0.002 0.000 0.250 260 V C 2.541 178.689 176.094 0.089 0.000 1.060 260 V CA 2.001 64.369 62.300 0.114 0.000 1.030 260 V CB -0.533 31.315 31.823 0.042 0.000 0.643 260 V HN 0.283 nan 8.190 nan 0.000 0.445 261 Q N -0.911 118.946 119.800 0.094 0.000 1.921 261 Q HA -0.278 4.063 4.340 0.002 0.000 0.208 261 Q C 2.108 178.154 176.000 0.077 0.000 0.994 261 Q CA 2.518 58.356 55.803 0.058 0.000 0.857 261 Q CB -1.062 27.716 28.738 0.068 0.000 0.925 261 Q HN 0.759 nan 8.270 nan 0.000 0.421 262 Y N 2.067 122.377 120.300 0.016 0.000 2.073 262 Y HA -0.371 4.180 4.550 0.001 0.000 0.270 262 Y C 2.324 178.245 175.900 0.035 0.000 1.226 262 Y CA 2.674 60.784 58.100 0.017 0.000 1.117 262 Y CB -0.730 37.747 38.460 0.029 0.000 0.939 262 Y HN 0.189 nan 8.280 nan 0.000 0.504 263 T N 1.490 116.141 114.554 0.161 0.000 2.595 263 T HA -0.251 4.100 4.350 0.002 0.000 0.264 263 T C 1.992 176.566 174.700 -0.211 0.000 1.058 263 T CA 1.876 64.012 62.100 0.060 0.000 1.166 263 T CB -0.905 68.104 68.868 0.236 0.000 0.863 263 T HN 0.407 nan 8.240 nan 0.000 0.415 264 L N 1.252 122.351 121.223 -0.207 0.000 2.064 264 L HA -0.249 4.092 4.340 0.002 0.000 0.216 264 L C 2.948 179.621 176.870 -0.330 0.000 1.077 264 L CA 1.496 56.143 54.840 -0.321 0.000 0.766 264 L CB -0.643 41.280 42.059 -0.226 0.000 0.890 264 L HN 0.375 nan 8.230 nan 0.000 0.435 265 E N -0.395 119.653 120.200 -0.254 0.000 2.023 265 E HA -0.261 4.090 4.350 0.002 0.000 0.196 265 E C 2.137 178.569 176.600 -0.279 0.000 1.003 265 E CA 1.406 57.662 56.400 -0.241 0.000 0.809 265 E CB -0.566 29.016 29.700 -0.197 0.000 0.755 265 E HN 0.447 nan 8.360 nan 0.000 0.449 266 M N 0.873 120.283 119.600 -0.317 0.000 2.082 266 M HA -0.098 4.383 4.480 0.002 0.000 0.258 266 M C 2.661 178.777 176.300 -0.307 0.000 1.071 266 M CA 1.162 56.307 55.300 -0.258 0.000 1.103 266 M CB -1.260 31.226 32.600 -0.191 0.000 1.307 266 M HN 0.052 nan 8.290 nan 0.000 0.409 267 I N -0.085 120.197 120.570 -0.481 0.000 2.908 267 I HA -0.266 3.905 4.170 0.002 0.000 0.271 267 I C 1.109 176.900 176.117 -0.543 0.000 1.275 267 I CA 1.246 62.082 61.300 -0.773 0.000 1.446 267 I CB -0.065 37.211 38.000 -1.207 0.000 1.092 267 I HN 0.371 nan 8.210 nan 0.000 0.482 268 K N -0.765 119.376 120.400 -0.432 0.000 2.564 268 K HA 0.187 4.508 4.320 0.002 0.000 0.201 268 K C 0.808 177.222 176.600 -0.310 0.000 1.086 268 K CA -0.108 55.844 56.287 -0.559 0.000 1.062 268 K CB 1.114 33.236 32.500 -0.630 0.000 0.849 268 K HN 0.160 nan 8.250 nan 0.000 0.529 269 L N 0.386 121.519 121.223 -0.150 0.000 2.803 269 L HA 0.269 4.610 4.340 0.002 0.000 0.246 269 L C -0.235 176.653 176.870 0.031 0.000 1.100 269 L CA 0.737 55.554 54.840 -0.039 0.000 0.919 269 L CB 1.380 43.389 42.059 -0.083 0.000 1.285 269 L HN -0.203 nan 8.230 nan 0.000 0.522 270 V N 2.438 122.364 119.914 0.021 0.000 2.850 270 V HA 0.199 4.320 4.120 0.002 0.000 0.284 270 V C -1.687 174.480 176.094 0.120 0.000 0.940 270 V CA -0.476 61.880 62.300 0.094 0.000 1.131 270 V CB 1.125 32.990 31.823 0.070 0.000 1.024 270 V HN 0.013 nan 8.190 nan 0.000 0.513 271 P HA -0.152 nan 4.420 nan 0.000 0.224 271 P C 0.659 178.133 177.300 0.290 0.000 1.142 271 P CA 1.432 64.672 63.100 0.233 0.000 0.778 271 P CB 0.115 31.956 31.700 0.235 0.000 0.764 272 H N -2.237 117.072 119.070 0.398 0.000 2.528 272 H HA 0.183 4.740 4.556 0.002 0.000 0.282 272 H C 0.419 175.974 175.328 0.377 0.000 1.097 272 H CA -0.398 55.939 56.048 0.483 0.000 1.121 272 H CB -0.130 29.814 29.762 0.303 0.000 1.590 272 H HN -0.036 nan 8.280 nan 0.000 0.553 273 N N 1.513 120.379 118.700 0.278 0.000 2.437 273 N HA -0.054 4.687 4.740 0.002 0.000 0.243 273 N C 0.988 176.435 175.510 -0.105 0.000 1.041 273 N CA 0.018 53.109 53.050 0.069 0.000 0.940 273 N CB 0.858 39.354 38.487 0.014 0.000 1.133 273 N HN 0.455 nan 8.380 nan 0.000 0.506 274 E N 2.143 122.124 120.200 -0.364 0.000 2.409 274 E HA -0.089 4.262 4.350 0.002 0.000 0.198 274 E C 0.709 177.128 176.600 -0.303 0.000 1.024 274 E CA 0.546 56.568 56.400 -0.630 0.000 0.861 274 E CB 0.288 29.653 29.700 -0.559 0.000 0.788 274 E HN 0.505 nan 8.360 nan 0.000 0.521 275 S N -0.139 115.374 115.700 -0.311 0.000 2.335 275 S HA -0.057 4.414 4.470 0.002 0.000 0.217 275 S C 1.973 176.060 174.600 -0.855 0.000 1.032 275 S CA 1.001 58.891 58.200 -0.516 0.000 0.985 275 S CB -0.251 62.636 63.200 -0.523 0.000 0.896 275 S HN 0.513 nan 8.310 nan 0.000 0.445 276 A N -0.204 122.044 122.820 -0.953 0.000 2.024 276 A HA -0.139 4.182 4.320 0.002 0.000 0.220 276 A C 1.806 179.038 177.584 -0.587 0.000 1.164 276 A CA 1.362 52.769 52.037 -1.049 0.000 0.643 276 A CB -0.902 17.686 19.000 -0.685 0.000 0.806 276 A HN 0.747 nan 8.150 nan 0.000 0.451 277 W N 0.020 121.101 121.300 -0.365 0.000 2.408 277 W HA -0.073 4.588 4.660 0.002 0.000 0.311 277 W C 2.162 178.673 176.519 -0.013 0.000 1.190 277 W CA 0.818 58.077 57.345 -0.144 0.000 1.321 277 W CB -0.240 29.103 29.460 -0.196 0.000 1.143 277 W HN 0.275 nan 8.180 nan 0.000 0.501 278 N N -0.563 118.196 118.700 0.099 0.000 2.223 278 N HA -0.230 4.511 4.740 0.002 0.000 0.185 278 N C 1.295 176.789 175.510 -0.026 0.000 1.016 278 N CA 1.422 54.482 53.050 0.017 0.000 0.863 278 N CB -0.905 37.543 38.487 -0.065 0.000 0.983 278 N HN 0.272 nan 8.380 nan 0.000 0.429 279 Y N 0.991 121.150 120.300 -0.237 0.000 2.243 279 Y HA -0.044 4.507 4.550 0.002 0.000 0.293 279 Y C 2.214 178.052 175.900 -0.104 0.000 1.124 279 Y CA 0.708 58.676 58.100 -0.219 0.000 1.159 279 Y CB -0.335 37.878 38.460 -0.411 0.000 1.008 279 Y HN -0.034 nan 8.280 nan 0.000 0.527 280 L N 1.488 122.751 121.223 0.066 0.000 2.083 280 L HA -0.181 4.160 4.340 0.002 0.000 0.209 280 L C 2.322 179.262 176.870 0.117 0.000 1.083 280 L CA 2.192 57.075 54.840 0.071 0.000 0.752 280 L CB -0.846 41.224 42.059 0.019 0.000 0.899 280 L HN 0.272 nan 8.230 nan 0.000 0.433 281 K N -0.867 119.657 120.400 0.207 0.000 2.296 281 K HA -0.024 4.297 4.320 0.002 0.000 0.200 281 K C 1.947 178.441 176.600 -0.176 0.000 1.048 281 K CA 0.848 57.106 56.287 -0.049 0.000 0.966 281 K CB -0.375 31.919 32.500 -0.344 0.000 0.754 281 K HN 0.452 nan 8.250 nan 0.000 0.466 282 G N 1.697 110.360 108.800 -0.227 0.000 2.469 282 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 282 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 282 G C 1.361 176.021 174.900 -0.400 0.000 1.150 282 G CA 1.366 46.250 45.100 -0.361 0.000 0.763 282 G HN 0.315 nan 8.290 nan 0.000 0.561 283 I N -0.006 120.297 120.570 -0.444 0.000 2.729 283 I HA 0.163 4.334 4.170 0.002 0.000 0.256 283 I C 2.432 178.399 176.117 -0.251 0.000 1.115 283 I CA 0.232 61.283 61.300 -0.414 0.000 1.446 283 I CB -0.360 37.285 38.000 -0.591 0.000 1.176 283 I HN 0.001 nan 8.210 nan 0.000 0.446 284 L N 0.816 121.886 121.223 -0.254 0.000 2.265 284 L HA -0.189 4.152 4.340 0.002 0.000 0.215 284 L C 2.596 179.398 176.870 -0.114 0.000 1.117 284 L CA 1.209 55.874 54.840 -0.291 0.000 0.782 284 L CB -0.827 40.971 42.059 -0.434 0.000 0.914 284 L HN 0.462 nan 8.230 nan 0.000 0.441 285 Q N 0.500 120.222 119.800 -0.129 0.000 2.135 285 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 285 Q C 0.277 176.254 176.000 -0.038 0.000 0.981 285 Q CA 1.295 57.040 55.803 -0.096 0.000 0.856 285 Q CB 0.100 28.755 28.738 -0.140 0.000 0.902 285 Q HN 0.311 nan 8.270 nan 0.000 0.425 286 D N -0.407 119.972 120.400 -0.034 0.000 2.380 286 D HA 0.189 4.830 4.640 0.002 0.000 0.230 286 D C 0.371 176.704 176.300 0.055 0.000 1.154 286 D CA 0.125 54.127 54.000 0.004 0.000 0.859 286 D CB 0.490 41.288 40.800 -0.005 0.000 1.045 286 D HN 0.217 nan 8.370 nan 0.000 0.495 287 R N 2.094 122.634 120.500 0.067 0.000 1.511 287 R HA -0.020 4.321 4.340 0.002 0.000 0.206 287 R C -0.248 176.103 176.300 0.086 0.000 0.595 287 R CA 0.615 56.768 56.100 0.089 0.000 2.641 287 R CB -1.027 29.376 30.300 0.171 0.000 1.275 287 R HN 0.641 nan 8.270 nan 0.000 0.438 288 G N 1.464 110.330 108.800 0.110 0.000 3.239 288 G HA2 -0.013 3.948 3.960 0.002 0.000 0.666 288 G HA3 -0.013 3.948 3.960 0.002 0.000 0.666 288 G C -0.187 174.812 174.900 0.165 0.000 1.313 288 G CA -0.172 44.984 45.100 0.095 0.000 1.001 288 G HN 0.007 nan 8.290 nan 0.000 0.573 289 L N 2.295 123.576 121.223 0.097 0.000 2.353 289 L HA 0.024 4.365 4.340 0.002 0.000 0.220 289 L C 2.650 179.625 176.870 0.176 0.000 1.133 289 L CA 2.661 57.565 54.840 0.107 0.000 0.798 289 L CB -0.603 41.451 42.059 -0.008 0.000 0.922 289 L HN 1.100 nan 8.230 nan 0.000 0.445 290 S N -2.346 113.434 115.700 0.134 0.000 2.605 290 S HA -0.010 4.461 4.470 0.002 0.000 0.217 290 S C 1.776 176.427 174.600 0.085 0.000 0.958 290 S CA -0.246 58.018 58.200 0.108 0.000 0.919 290 S CB 0.135 63.378 63.200 0.071 0.000 0.780 290 S HN 0.238 nan 8.310 nan 0.000 0.507 291 R N 0.236 120.793 120.500 0.094 0.000 2.173 291 R HA 0.265 4.606 4.340 0.002 0.000 0.208 291 R C -0.601 175.548 176.300 -0.252 0.000 1.035 291 R CA 0.583 56.603 56.100 -0.133 0.000 1.004 291 R CB -0.128 29.991 30.300 -0.302 0.000 0.917 291 R HN 0.511 nan 8.270 nan 0.000 0.462 292 Y N 1.259 121.577 120.300 0.031 0.000 2.676 292 Y HA 0.255 4.806 4.550 0.002 0.000 0.338 292 Y C -1.542 174.380 175.900 0.036 0.000 1.057 292 Y CA -3.050 55.072 58.100 0.035 0.000 1.314 292 Y CB 0.388 38.875 38.460 0.044 0.000 1.164 292 Y HN 0.084 nan 8.280 nan 0.000 0.509 293 P HA -0.187 nan 4.420 nan 0.000 0.205 293 P C 0.724 178.085 177.300 0.101 0.000 1.193 293 P CA 1.427 64.581 63.100 0.090 0.000 0.929 293 P CB 0.442 32.174 31.700 0.053 0.000 0.772 294 N N 0.197 118.950 118.700 0.088 0.000 1.955 294 N HA -0.270 4.471 4.740 0.002 0.000 0.154 294 N C 1.781 177.335 175.510 0.074 0.000 0.736 294 N CA 1.711 54.806 53.050 0.076 0.000 0.847 294 N CB -1.645 36.889 38.487 0.079 0.000 0.914 294 N HN 0.142 nan 8.380 nan 0.000 1.115 295 L N 0.034 121.310 121.223 0.088 0.000 2.318 295 L HA -0.364 3.977 4.340 0.002 0.000 0.240 295 L C 2.131 179.028 176.870 0.046 0.000 1.135 295 L CA 2.464 57.340 54.840 0.061 0.000 0.850 295 L CB -1.200 40.915 42.059 0.093 0.000 0.970 295 L HN 0.478 nan 8.230 nan 0.000 0.442 296 L N 0.290 121.553 121.223 0.066 0.000 2.021 296 L HA -0.405 3.936 4.340 0.002 0.000 0.241 296 L C 2.191 179.079 176.870 0.030 0.000 1.101 296 L CA 2.891 57.755 54.840 0.039 0.000 0.830 296 L CB -1.160 40.916 42.059 0.028 0.000 0.924 296 L HN 0.664 nan 8.230 nan 0.000 0.444 297 N N -0.457 118.267 118.700 0.039 0.000 2.060 297 N HA -0.295 4.446 4.740 0.002 0.000 0.195 297 N C 1.824 177.350 175.510 0.026 0.000 1.028 297 N CA 1.917 54.989 53.050 0.037 0.000 0.861 297 N CB -0.701 37.811 38.487 0.040 0.000 1.029 297 N HN 0.559 nan 8.380 nan 0.000 0.428 298 Q N -0.755 119.057 119.800 0.020 0.000 2.325 298 Q HA -0.090 4.251 4.340 0.002 0.000 0.211 298 Q C 1.254 177.246 176.000 -0.012 0.000 0.988 298 Q CA 0.996 56.800 55.803 0.002 0.000 0.887 298 Q CB -0.004 28.731 28.738 -0.005 0.000 0.915 298 Q HN 0.236 nan 8.270 nan 0.000 0.440 299 L N -1.660 119.561 121.223 -0.003 0.000 2.262 299 L HA -0.005 4.336 4.340 0.002 0.000 0.197 299 L C 1.565 178.454 176.870 0.032 0.000 1.073 299 L CA 0.902 55.744 54.840 0.004 0.000 0.800 299 L CB -0.866 41.194 42.059 0.002 0.000 0.987 299 L HN 0.198 nan 8.230 nan 0.000 0.470 300 L N 0.048 121.290 121.223 0.031 0.000 2.151 300 L HA -0.265 4.076 4.340 0.002 0.000 0.215 300 L C 1.232 178.126 176.870 0.040 0.000 1.084 300 L CA 1.480 56.342 54.840 0.037 0.000 0.764 300 L CB -1.117 40.968 42.059 0.043 0.000 0.891 300 L HN 0.244 nan 8.230 nan 0.000 0.435 301 D N -1.485 118.936 120.400 0.036 0.000 2.370 301 D HA -0.011 4.630 4.640 0.002 0.000 0.256 301 D C 1.510 177.845 176.300 0.059 0.000 1.197 301 D CA 0.468 54.491 54.000 0.039 0.000 0.922 301 D CB 0.151 40.968 40.800 0.028 0.000 0.911 301 D HN 0.130 nan 8.370 nan 0.000 0.517 302 L N -0.611 120.656 121.223 0.073 0.000 3.227 302 L HA 0.095 4.436 4.340 0.002 0.000 0.287 302 L C 1.717 178.647 176.870 0.101 0.000 1.161 302 L CA 0.110 55.025 54.840 0.125 0.000 1.048 302 L CB 0.180 42.322 42.059 0.138 0.000 1.541 302 L HN -0.163 nan 8.230 nan 0.000 0.590 303 Q N 1.135 120.973 119.800 0.062 0.000 1.992 303 Q HA -0.246 4.095 4.340 0.002 0.000 0.216 303 Q C -0.727 175.292 176.000 0.031 0.000 1.047 303 Q CA 2.919 58.743 55.803 0.036 0.000 0.899 303 Q CB -1.829 26.924 28.738 0.025 0.000 1.021 303 Q HN 0.347 nan 8.270 nan 0.000 0.421 304 P HA -0.083 nan 4.420 nan 0.000 0.210 304 P C 1.479 178.781 177.300 0.003 0.000 1.191 304 P CA 1.930 65.036 63.100 0.011 0.000 0.917 304 P CB -0.405 31.300 31.700 0.008 0.000 0.778 305 S N 0.365 116.070 115.700 0.008 0.000 2.432 305 S HA -0.220 4.251 4.470 0.002 0.000 0.266 305 S C 1.006 175.518 174.600 -0.146 0.000 1.076 305 S CA 1.433 59.607 58.200 -0.043 0.000 1.320 305 S CB -1.885 61.377 63.200 0.103 0.000 1.222 305 S HN 0.384 nan 8.310 nan 0.000 0.439 306 H N 0.318 119.405 119.070 0.028 0.000 2.725 306 H HA 0.653 5.210 4.556 0.002 0.000 0.283 306 H C -0.682 174.665 175.328 0.031 0.000 1.110 306 H CA -0.282 55.788 56.048 0.036 0.000 1.289 306 H CB 1.174 30.965 29.762 0.047 0.000 1.400 306 H HN 0.247 nan 8.280 nan 0.000 0.493 307 S N 2.208 117.951 115.700 0.072 0.000 2.664 307 S HA 0.760 5.231 4.470 0.002 0.000 0.304 307 S C -0.693 173.842 174.600 -0.109 0.000 1.099 307 S CA -0.401 57.799 58.200 -0.000 0.000 1.003 307 S CB 1.219 64.418 63.200 -0.001 0.000 1.092 307 S HN 0.786 nan 8.310 nan 0.000 0.525 308 S N 1.599 117.199 115.700 -0.167 0.000 2.686 308 S HA 0.294 4.765 4.470 0.002 0.000 0.273 308 S C -2.916 171.477 174.600 -0.346 0.000 1.060 308 S CA -0.886 57.158 58.200 -0.260 0.000 0.845 308 S CB 0.567 63.484 63.200 -0.470 0.000 1.086 308 S HN 0.395 nan 8.310 nan 0.000 0.461 309 P HA -0.008 nan 4.420 nan 0.000 0.222 309 P C 0.759 177.848 177.300 -0.351 0.000 1.147 309 P CA 1.106 63.999 63.100 -0.345 0.000 0.790 309 P CB -0.271 31.259 31.700 -0.283 0.000 0.780 310 Y N -0.681 119.390 120.300 -0.381 0.000 2.114 310 Y HA -0.180 4.371 4.550 0.002 0.000 0.284 310 Y C 2.382 177.746 175.900 -0.893 0.000 1.143 310 Y CA 0.053 57.721 58.100 -0.721 0.000 1.135 310 Y CB -1.205 36.407 38.460 -1.414 0.000 0.980 310 Y HN -0.086 nan 8.280 nan 0.000 0.499 311 L N 1.589 122.273 121.223 -0.899 0.000 1.955 311 L HA -0.225 4.116 4.340 0.002 0.000 0.213 311 L C 2.182 178.933 176.870 -0.198 0.000 1.072 311 L CA 1.644 56.129 54.840 -0.591 0.000 0.755 311 L CB -1.343 40.564 42.059 -0.253 0.000 0.888 311 L HN 0.332 nan 8.230 nan 0.000 0.432 312 I N -0.627 119.837 120.570 -0.176 0.000 2.194 312 I HA -0.281 3.890 4.170 0.002 0.000 0.246 312 I C 2.544 178.604 176.117 -0.096 0.000 1.093 312 I CA 1.678 62.903 61.300 -0.125 0.000 1.355 312 I CB -1.868 36.027 38.000 -0.175 0.000 1.046 312 I HN 0.358 nan 8.210 nan 0.000 0.413 313 A N 0.914 123.701 122.820 -0.056 0.000 1.969 313 A HA -0.161 4.160 4.320 0.002 0.000 0.218 313 A C 2.214 179.883 177.584 0.142 0.000 1.169 313 A CA 1.169 53.279 52.037 0.122 0.000 0.635 313 A CB -0.965 18.243 19.000 0.346 0.000 0.810 313 A HN 0.408 nan 8.150 nan 0.000 0.445 314 F N 0.548 120.464 119.950 -0.057 0.000 2.075 314 F HA -0.152 4.376 4.527 0.002 0.000 0.297 314 F C 2.106 177.867 175.800 -0.065 0.000 1.113 314 F CA 1.850 59.839 58.000 -0.018 0.000 1.218 314 F CB -0.209 38.798 39.000 0.011 0.000 0.984 314 F HN 0.126 nan 8.300 nan 0.000 0.472 315 L N -0.806 120.479 121.223 0.104 0.000 2.081 315 L HA -0.267 4.074 4.340 0.002 0.000 0.212 315 L C 2.210 178.916 176.870 -0.274 0.000 1.080 315 L CA 1.034 55.781 54.840 -0.156 0.000 0.754 315 L CB -1.170 40.809 42.059 -0.135 0.000 0.893 315 L HN 0.032 nan 8.230 nan 0.000 0.433 316 V N -0.518 119.371 119.914 -0.042 0.000 2.427 316 V HA -0.231 3.890 4.120 0.002 0.000 0.248 316 V C 2.128 178.267 176.094 0.075 0.000 1.051 316 V CA 1.655 64.004 62.300 0.081 0.000 1.048 316 V CB -0.535 31.326 31.823 0.065 0.000 0.666 316 V HN 0.412 nan 8.190 nan 0.000 0.456 317 D N 0.306 120.721 120.400 0.025 0.000 2.117 317 D HA -0.118 4.523 4.640 0.002 0.000 0.197 317 D C 2.110 178.380 176.300 -0.050 0.000 0.987 317 D CA 1.404 55.388 54.000 -0.026 0.000 0.829 317 D CB -0.060 40.635 40.800 -0.175 0.000 0.961 317 D HN 0.400 nan 8.370 nan 0.000 0.460 318 I N -0.115 120.396 120.570 -0.099 0.000 2.202 318 I HA -0.253 3.918 4.170 0.002 0.000 0.242 318 I C 2.130 178.234 176.117 -0.023 0.000 1.091 318 I CA 0.877 62.125 61.300 -0.088 0.000 1.368 318 I CB -0.440 37.471 38.000 -0.149 0.000 1.058 318 I HN 0.024 nan 8.210 nan 0.000 0.410 319 Y N 1.218 121.542 120.300 0.040 0.000 2.483 319 Y HA -0.183 4.368 4.550 0.002 0.000 0.291 319 Y C 2.353 178.263 175.900 0.016 0.000 1.143 319 Y CA 0.453 58.567 58.100 0.024 0.000 1.289 319 Y CB -0.188 38.278 38.460 0.010 0.000 0.983 319 Y HN 0.272 nan 8.280 nan 0.000 0.556 320 E N -0.513 119.775 120.200 0.147 0.000 2.299 320 E HA -0.149 4.202 4.350 0.002 0.000 0.193 320 E C 1.058 177.696 176.600 0.064 0.000 0.998 320 E CA 0.857 57.311 56.400 0.089 0.000 0.851 320 E CB 0.080 29.821 29.700 0.068 0.000 0.795 320 E HN 0.421 nan 8.360 nan 0.000 0.492 321 D N 0.220 120.658 120.400 0.063 0.000 2.394 321 D HA 0.072 4.713 4.640 0.002 0.000 0.226 321 D C 1.586 177.924 176.300 0.063 0.000 0.990 321 D CA 0.332 54.362 54.000 0.051 0.000 0.902 321 D CB 0.200 41.027 40.800 0.045 0.000 1.038 321 D HN -0.046 nan 8.370 nan 0.000 0.499 322 M N 0.156 119.810 119.600 0.090 0.000 2.763 322 M HA -0.030 4.451 4.480 0.002 0.000 0.244 322 M C 0.929 177.282 176.300 0.088 0.000 1.065 322 M CA 0.596 55.959 55.300 0.104 0.000 1.070 322 M CB 0.292 32.996 32.600 0.172 0.000 1.494 322 M HN 0.103 nan 8.290 nan 0.000 0.546 323 L N -1.927 119.338 121.223 0.070 0.000 2.902 323 L HA 0.155 4.496 4.340 0.002 0.000 0.254 323 L C 1.710 178.599 176.870 0.030 0.000 1.115 323 L CA 0.468 55.336 54.840 0.045 0.000 0.947 323 L CB 0.259 42.344 42.059 0.043 0.000 1.369 323 L HN 0.030 nan 8.230 nan 0.000 0.538 324 E N 0.626 120.846 120.200 0.033 0.000 2.015 324 E HA -0.114 4.237 4.350 0.002 0.000 0.191 324 E C -0.005 176.607 176.600 0.020 0.000 0.991 324 E CA 1.221 57.636 56.400 0.023 0.000 0.802 324 E CB -0.098 29.617 29.700 0.025 0.000 0.759 324 E HN 0.575 nan 8.360 nan 0.000 0.447 325 N N 2.666 121.380 118.700 0.023 0.000 2.549 325 N HA 0.026 4.767 4.740 0.002 0.000 0.267 325 N C -0.833 174.687 175.510 0.018 0.000 1.182 325 N CA -0.174 52.887 53.050 0.018 0.000 1.019 325 N CB 0.365 38.862 38.487 0.017 0.000 1.380 325 N HN -0.113 nan 8.380 nan 0.000 0.505 326 Q N 0.769 120.577 119.800 0.013 0.000 4.129 326 Q HA -0.181 4.160 4.340 0.002 0.000 0.390 326 Q C 0.099 176.106 176.000 0.012 0.000 1.090 326 Q CA 0.148 55.957 55.803 0.011 0.000 1.344 326 Q CB -0.670 28.072 28.738 0.006 0.000 1.031 326 Q HN 0.780 nan 8.270 nan 0.000 0.470 327 C N 2.160 121.470 119.300 0.017 0.000 2.536 327 C HA 0.535 4.996 4.460 0.002 0.000 0.385 327 C C -0.019 174.978 174.990 0.012 0.000 2.253 327 C CA -0.528 58.502 59.018 0.020 0.000 1.823 327 C CB 1.367 29.127 27.740 0.034 0.000 2.000 327 C HN 0.878 nan 8.230 nan 0.000 0.444 328 D N 1.283 121.692 120.400 0.014 0.000 2.481 328 D HA 0.303 4.944 4.640 0.002 0.000 0.246 328 D C -0.725 175.578 176.300 0.004 0.000 1.109 328 D CA -0.004 54.000 54.000 0.007 0.000 0.845 328 D CB 0.492 41.296 40.800 0.007 0.000 1.160 328 D HN 0.662 nan 8.370 nan 0.000 0.534 329 N N 3.121 121.816 118.700 -0.007 0.000 3.247 329 N HA -0.115 4.626 4.740 0.002 0.000 0.220 329 N C 0.978 176.467 175.510 -0.035 0.000 1.027 329 N CA 0.186 53.225 53.050 -0.019 0.000 0.997 329 N CB -0.760 37.718 38.487 -0.014 0.000 1.074 329 N HN 0.478 nan 8.380 nan 0.000 0.523 330 K N 0.731 121.115 120.400 -0.027 0.000 2.056 330 K HA -0.182 4.139 4.320 0.002 0.000 0.225 330 K C 0.225 176.790 176.600 -0.058 0.000 1.053 330 K CA 1.684 57.950 56.287 -0.035 0.000 0.966 330 K CB -0.000 32.484 32.500 -0.026 0.000 0.735 330 K HN 0.172 nan 8.250 nan 0.000 0.455 331 E N 0.964 121.132 120.200 -0.053 0.000 1.858 331 E HA -0.006 4.345 4.350 0.002 0.000 0.267 331 E C -0.400 176.155 176.600 -0.075 0.000 1.215 331 E CA 0.598 56.961 56.400 -0.062 0.000 0.952 331 E CB 0.570 30.242 29.700 -0.047 0.000 1.058 331 E HN 0.308 nan 8.360 nan 0.000 0.407 332 D N 0.711 121.043 120.400 -0.113 0.000 4.057 332 D HA -0.092 4.549 4.640 0.002 0.000 0.373 332 D C 0.994 177.142 176.300 -0.254 0.000 0.400 332 D CA 0.084 54.000 54.000 -0.140 0.000 0.785 332 D CB -0.301 40.442 40.800 -0.096 0.000 1.546 332 D HN 0.240 nan 8.370 nan 0.000 0.160 333 I N 0.990 121.411 120.570 -0.249 0.000 2.962 333 I HA 0.035 4.206 4.170 0.002 0.000 0.246 333 I C 1.481 177.431 176.117 -0.278 0.000 1.091 333 I CA 0.425 61.489 61.300 -0.393 0.000 1.469 333 I CB 0.209 38.104 38.000 -0.174 0.000 1.324 333 I HN -0.076 nan 8.210 nan 0.000 0.461 334 L N 1.346 122.479 121.223 -0.150 0.000 2.933 334 L HA 0.058 4.399 4.340 0.002 0.000 0.258 334 L C 0.541 177.343 176.870 -0.112 0.000 1.253 334 L CA 1.301 56.078 54.840 -0.106 0.000 1.096 334 L CB -1.804 40.214 42.059 -0.069 0.000 1.432 334 L HN 0.315 nan 8.230 nan 0.000 0.418 335 N N -1.877 116.731 118.700 -0.153 0.000 2.591 335 N HA -0.034 4.707 4.740 0.002 0.000 0.275 335 N C 1.094 176.509 175.510 -0.159 0.000 0.863 335 N CA 0.103 53.074 53.050 -0.130 0.000 1.019 335 N CB 0.207 38.625 38.487 -0.114 0.000 1.674 335 N HN 0.047 nan 8.380 nan 0.000 1.001 336 K N 1.816 122.072 120.400 -0.240 0.000 2.365 336 K HA 0.233 4.554 4.320 0.002 0.000 0.199 336 K C 1.365 177.814 176.600 -0.252 0.000 1.045 336 K CA 1.108 57.242 56.287 -0.255 0.000 0.962 336 K CB 0.098 32.395 32.500 -0.338 0.000 0.759 336 K HN 0.231 nan 8.250 nan 0.000 0.469 337 A N 0.255 122.906 122.820 -0.283 0.000 1.943 337 A HA 0.133 4.454 4.320 0.002 0.000 0.213 337 A C 1.904 179.450 177.584 -0.063 0.000 1.181 337 A CA 0.601 52.584 52.037 -0.090 0.000 0.653 337 A CB -0.338 18.633 19.000 -0.049 0.000 0.833 337 A HN 0.269 nan 8.150 nan 0.000 0.451 338 L N -0.358 120.811 121.223 -0.090 0.000 2.156 338 L HA -0.112 4.229 4.340 0.002 0.000 0.208 338 L C 2.452 179.269 176.870 -0.088 0.000 1.095 338 L CA 1.346 56.140 54.840 -0.077 0.000 0.770 338 L CB -0.357 41.658 42.059 -0.074 0.000 0.914 338 L HN 0.528 nan 8.230 nan 0.000 0.439 339 E N 0.861 121.004 120.200 -0.095 0.000 2.021 339 E HA -0.261 4.090 4.350 0.002 0.000 0.200 339 E C 2.282 178.813 176.600 -0.115 0.000 1.015 339 E CA 1.768 58.113 56.400 -0.092 0.000 0.824 339 E CB -0.153 29.495 29.700 -0.087 0.000 0.762 339 E HN 0.411 nan 8.360 nan 0.000 0.454 340 L N 0.517 121.666 121.223 -0.124 0.000 2.013 340 L HA -0.305 4.036 4.340 0.002 0.000 0.212 340 L C 2.930 179.591 176.870 -0.348 0.000 1.073 340 L CA 1.571 56.291 54.840 -0.200 0.000 0.753 340 L CB -0.696 41.269 42.059 -0.157 0.000 0.890 340 L HN 0.369 nan 8.230 nan 0.000 0.432 341 C N -0.514 118.599 119.300 -0.313 0.000 2.401 341 C HA -0.137 4.324 4.460 0.002 0.000 0.286 341 C C 2.614 177.450 174.990 -0.257 0.000 1.332 341 C CA 0.429 59.236 59.018 -0.353 0.000 1.795 341 C CB -1.012 26.690 27.740 -0.064 0.000 1.922 341 C HN 0.509 nan 8.230 nan 0.000 0.520 342 E N 0.820 120.909 120.200 -0.185 0.000 2.102 342 E HA 0.060 4.411 4.350 0.002 0.000 0.190 342 E C 1.893 178.409 176.600 -0.139 0.000 0.971 342 E CA 0.752 57.081 56.400 -0.119 0.000 0.821 342 E CB -0.379 29.271 29.700 -0.082 0.000 0.777 342 E HN 0.582 nan 8.360 nan 0.000 0.460 343 I N 0.677 121.143 120.570 -0.172 0.000 2.614 343 I HA -0.185 3.986 4.170 0.002 0.000 0.258 343 I C 2.078 178.078 176.117 -0.196 0.000 1.189 343 I CA 0.724 61.933 61.300 -0.152 0.000 1.462 343 I CB -0.174 37.740 38.000 -0.142 0.000 1.092 343 I HN 0.002 nan 8.210 nan 0.000 0.442 344 L N -0.222 120.795 121.223 -0.343 0.000 2.130 344 L HA 0.050 4.391 4.340 0.002 0.000 0.200 344 L C 2.596 179.352 176.870 -0.190 0.000 1.075 344 L CA 1.061 55.626 54.840 -0.459 0.000 0.768 344 L CB -0.707 40.589 42.059 -1.273 0.000 0.933 344 L HN 0.152 nan 8.230 nan 0.000 0.451 345 A N -0.460 122.282 122.820 -0.130 0.000 2.119 345 A HA -0.098 4.223 4.320 0.002 0.000 0.217 345 A C 2.164 179.790 177.584 0.070 0.000 1.153 345 A CA 1.197 53.321 52.037 0.144 0.000 0.692 345 A CB -0.167 18.954 19.000 0.203 0.000 0.799 345 A HN 0.308 nan 8.150 nan 0.000 0.458 346 K N -1.402 118.997 120.400 -0.001 0.000 2.335 346 K HA 0.055 4.376 4.320 0.002 0.000 0.195 346 K C 1.481 178.077 176.600 -0.007 0.000 1.058 346 K CA 1.183 57.469 56.287 -0.001 0.000 0.988 346 K CB 0.398 32.886 32.500 -0.020 0.000 0.880 346 K HN 0.752 nan 8.250 nan 0.000 0.513 347 E N -0.919 119.267 120.200 -0.024 0.000 2.820 347 E HA 0.070 4.421 4.350 0.002 0.000 0.210 347 E C 1.444 178.028 176.600 -0.027 0.000 1.005 347 E CA -0.242 56.145 56.400 -0.022 0.000 1.678 347 E CB 0.144 29.824 29.700 -0.032 0.000 2.013 347 E HN -0.231 nan 8.360 nan 0.000 1.011 348 K N 0.774 121.140 120.400 -0.056 0.000 2.031 348 K HA 0.001 4.322 4.320 0.002 0.000 0.205 348 K C 0.296 176.881 176.600 -0.025 0.000 1.049 348 K CA 1.663 57.912 56.287 -0.064 0.000 0.939 348 K CB -0.115 32.312 32.500 -0.122 0.000 0.717 348 K HN 0.190 nan 8.250 nan 0.000 0.438 349 D N 0.096 120.511 120.400 0.026 0.000 2.945 349 D HA 0.031 4.672 4.640 0.002 0.000 0.366 349 D C 0.646 177.091 176.300 0.242 0.000 1.352 349 D CA 0.035 54.133 54.000 0.163 0.000 0.810 349 D CB 0.302 41.323 40.800 0.368 0.000 1.170 349 D HN 0.094 nan 8.370 nan 0.000 0.461 350 T N -1.752 112.883 114.554 0.135 0.000 2.897 350 T HA -0.210 4.141 4.350 0.002 0.000 0.271 350 T C 1.985 176.758 174.700 0.122 0.000 1.084 350 T CA 0.620 62.799 62.100 0.132 0.000 1.123 350 T CB -0.265 68.646 68.868 0.071 0.000 0.865 350 T HN 0.296 nan 8.240 nan 0.000 0.496 351 I N 2.313 122.942 120.570 0.098 0.000 2.335 351 I HA -0.105 4.066 4.170 0.002 0.000 0.251 351 I C 1.502 177.657 176.117 0.062 0.000 1.129 351 I CA 1.117 62.455 61.300 0.064 0.000 1.402 351 I CB -0.163 37.863 38.000 0.043 0.000 1.069 351 I HN 0.326 nan 8.210 nan 0.000 0.424 352 R N 1.032 121.588 120.500 0.094 0.000 3.472 352 R HA 0.178 4.519 4.340 0.002 0.000 0.322 352 R C 1.074 177.462 176.300 0.147 0.000 1.330 352 R CA -0.125 56.005 56.100 0.050 0.000 1.387 352 R CB -0.390 29.862 30.300 -0.080 0.000 1.446 352 R HN 0.401 nan 8.270 nan 0.000 0.628 353 K N 0.573 121.070 120.400 0.161 0.000 2.057 353 K HA -0.065 4.256 4.320 0.002 0.000 0.206 353 K C 1.052 177.752 176.600 0.168 0.000 1.050 353 K CA 0.834 57.238 56.287 0.195 0.000 0.935 353 K CB 0.102 32.678 32.500 0.127 0.000 0.715 353 K HN 0.150 nan 8.250 nan 0.000 0.439 354 E N 0.006 120.278 120.200 0.119 0.000 2.338 354 E HA -0.159 4.192 4.350 0.002 0.000 0.197 354 E C 1.613 178.300 176.600 0.146 0.000 1.007 354 E CA 0.743 57.209 56.400 0.110 0.000 0.849 354 E CB -0.098 29.643 29.700 0.069 0.000 0.774 354 E HN 0.428 nan 8.360 nan 0.000 0.506 355 Y N -0.152 120.137 120.300 -0.019 0.000 2.138 355 Y HA -0.144 4.407 4.550 0.002 0.000 0.286 355 Y C 1.930 177.854 175.900 0.041 0.000 1.115 355 Y CA 1.253 59.297 58.100 -0.092 0.000 1.105 355 Y CB -0.867 37.384 38.460 -0.348 0.000 1.004 355 Y HN -0.037 nan 8.280 nan 0.000 0.494 356 W N 0.782 122.014 121.300 -0.114 0.000 2.318 356 W HA -0.246 4.415 4.660 0.002 0.000 0.313 356 W C 2.677 179.108 176.519 -0.147 0.000 1.221 356 W CA 1.510 58.734 57.345 -0.202 0.000 1.266 356 W CB -0.344 29.090 29.460 -0.044 0.000 1.150 356 W HN -0.042 nan 8.180 nan 0.000 0.496 357 R N -0.933 119.688 120.500 0.202 0.000 2.120 357 R HA -0.226 4.115 4.340 0.002 0.000 0.234 357 R C 2.091 178.423 176.300 0.052 0.000 1.123 357 R CA 1.857 58.020 56.100 0.105 0.000 0.975 357 R CB -0.805 29.554 30.300 0.098 0.000 0.866 357 R HN 0.335 nan 8.270 nan 0.000 0.446 358 Y N 0.670 120.937 120.300 -0.055 0.000 2.200 358 Y HA -0.212 4.339 4.550 0.002 0.000 0.290 358 Y C 1.712 177.545 175.900 -0.111 0.000 1.137 358 Y CA 1.186 59.238 58.100 -0.080 0.000 1.163 358 Y CB -0.093 38.315 38.460 -0.086 0.000 0.988 358 Y HN -0.106 nan 8.280 nan 0.000 0.518 359 I N 1.020 121.410 120.570 -0.299 0.000 2.052 359 I HA -0.266 3.905 4.170 0.002 0.000 0.235 359 I C 2.786 178.751 176.117 -0.254 0.000 1.046 359 I CA 1.853 62.965 61.300 -0.314 0.000 1.308 359 I CB -1.880 36.060 38.000 -0.100 0.000 1.031 359 I HN 0.395 nan 8.210 nan 0.000 0.395 360 G N -0.393 108.339 108.800 -0.114 0.000 2.516 360 G HA2 -0.301 3.660 3.960 0.002 0.000 0.221 360 G HA3 -0.301 3.660 3.960 0.002 0.000 0.221 360 G C 1.925 176.744 174.900 -0.135 0.000 1.107 360 G CA 0.870 45.913 45.100 -0.095 0.000 0.747 360 G HN 0.351 nan 8.290 nan 0.000 0.567 361 R N -0.529 119.850 120.500 -0.202 0.000 2.246 361 R HA 0.217 4.558 4.340 0.002 0.000 0.199 361 R C 2.476 178.618 176.300 -0.264 0.000 0.984 361 R CA 0.797 56.783 56.100 -0.191 0.000 1.015 361 R CB 0.022 30.232 30.300 -0.151 0.000 0.930 361 R HN 0.293 nan 8.270 nan 0.000 0.475 362 S N 0.129 115.583 115.700 -0.410 0.000 2.356 362 S HA -0.002 4.469 4.470 0.002 0.000 0.219 362 S C 1.493 175.983 174.600 -0.183 0.000 1.036 362 S CA 0.533 58.513 58.200 -0.368 0.000 0.965 362 S CB -0.010 62.875 63.200 -0.525 0.000 0.864 362 S HN 0.110 nan 8.310 nan 0.000 0.471 363 L N 2.154 123.285 121.223 -0.154 0.000 2.051 363 L HA -0.171 4.170 4.340 0.002 0.000 0.214 363 L C 2.516 179.342 176.870 -0.073 0.000 1.076 363 L CA 1.621 56.409 54.840 -0.086 0.000 0.758 363 L CB -1.093 40.925 42.059 -0.067 0.000 0.890 363 L HN 0.202 nan 8.230 nan 0.000 0.433 364 Q N -0.523 119.227 119.800 -0.084 0.000 1.998 364 Q HA -0.180 4.161 4.340 0.002 0.000 0.209 364 Q C 2.510 178.478 176.000 -0.052 0.000 1.002 364 Q CA 2.208 57.972 55.803 -0.065 0.000 0.858 364 Q CB -0.866 27.832 28.738 -0.067 0.000 0.932 364 Q HN 0.496 nan 8.270 nan 0.000 0.416 365 S N 0.955 116.621 115.700 -0.057 0.000 2.349 365 S HA -0.103 4.368 4.470 0.002 0.000 0.216 365 S C 1.010 175.591 174.600 -0.032 0.000 1.033 365 S CA 1.535 59.712 58.200 -0.039 0.000 1.021 365 S CB -0.315 62.863 63.200 -0.036 0.000 0.968 365 S HN 0.459 nan 8.310 nan 0.000 0.426 366 K N 0.000 120.378 120.400 -0.036 0.000 2.780 366 K HA 0.000 4.321 4.320 0.002 0.000 0.191 366 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 366 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543