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 6adh_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.561 174.600 -0.066 0.000 1.055 1 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 1 S CB 0.000 63.032 63.200 -0.280 0.000 0.593 2 T N -0.670 113.811 114.554 -0.121 0.000 0.546 2 T HA 0.520 4.956 4.350 0.143 0.000 0.774 2 T C -0.193 174.461 174.700 -0.077 0.000 0.992 2 T CA 0.481 62.548 62.100 -0.054 0.000 4.076 2 T CB -1.339 67.536 68.868 0.012 0.000 2.303 2 T HN 2.725 nan 8.240 nan 0.000 0.398 3 A N 0.311 123.100 122.820 -0.052 0.000 5.432 3 A HA 0.778 5.184 4.320 0.143 0.000 0.181 3 A C 0.733 178.293 177.584 -0.040 0.000 0.940 3 A CA 0.667 52.672 52.037 -0.053 0.000 0.828 3 A CB -0.842 18.110 19.000 -0.080 0.000 2.058 3 A HN 2.220 nan 8.150 nan 0.000 1.020 4 G N -0.888 107.883 108.800 -0.048 0.000 2.593 4 G HA2 0.422 4.468 3.960 0.143 0.000 0.189 4 G HA3 0.422 4.468 3.960 0.143 0.000 0.189 4 G C 0.378 175.247 174.900 -0.051 0.000 1.560 4 G CA 1.141 46.216 45.100 -0.043 0.000 0.648 4 G HN 0.683 nan 8.290 nan 0.000 1.097 5 K N 0.280 120.647 120.400 -0.056 0.000 2.502 5 K HA 0.654 5.060 4.320 0.143 0.000 0.252 5 K C 0.183 176.735 176.600 -0.080 0.000 1.043 5 K CA -0.561 55.692 56.287 -0.058 0.000 0.999 5 K CB 1.517 33.990 32.500 -0.045 0.000 1.343 5 K HN -0.103 nan 8.250 nan 0.000 0.513 6 V N 3.333 123.204 119.914 -0.072 0.000 2.506 6 V HA -0.070 4.135 4.120 0.143 0.000 0.296 6 V C 0.285 176.313 176.094 -0.110 0.000 1.004 6 V CA 0.560 62.810 62.300 -0.082 0.000 1.150 6 V CB -0.664 31.128 31.823 -0.051 0.000 0.911 6 V HN 0.436 nan 8.190 nan 0.000 0.476 7 I N 5.912 126.380 120.570 -0.169 0.000 2.428 7 I HA 0.289 4.545 4.170 0.143 0.000 0.289 7 I C 0.539 176.563 176.117 -0.153 0.000 1.019 7 I CA -0.146 61.004 61.300 -0.250 0.000 1.351 7 I CB 1.156 38.840 38.000 -0.527 0.000 1.412 7 I HN 0.555 nan 8.210 nan 0.000 0.513 8 K N 6.744 127.076 120.400 -0.112 0.000 2.484 8 K HA 0.302 4.708 4.320 0.143 0.000 0.226 8 K C -0.461 176.140 176.600 0.002 0.000 1.031 8 K CA -0.295 55.974 56.287 -0.029 0.000 1.026 8 K CB 0.760 33.255 32.500 -0.009 0.000 1.412 8 K HN 0.882 nan 8.250 nan 0.000 0.492 9 C N 0.536 119.859 119.300 0.038 0.000 2.662 9 C HA 0.681 5.227 4.460 0.143 0.000 0.408 9 C C 0.006 175.072 174.990 0.128 0.000 2.199 9 C CA -0.875 58.208 59.018 0.108 0.000 1.790 9 C CB 0.688 28.565 27.740 0.229 0.000 2.162 9 C HN 0.701 nan 8.230 nan 0.000 0.448 10 K N 0.051 120.535 120.400 0.140 0.000 2.208 10 K HA 0.787 5.193 4.320 0.143 0.000 0.247 10 K C -0.608 176.106 176.600 0.191 0.000 0.953 10 K CA 0.139 56.527 56.287 0.168 0.000 0.837 10 K CB 1.787 34.398 32.500 0.185 0.000 1.131 10 K HN 1.254 nan 8.250 nan 0.000 0.431 11 A N 1.116 124.112 122.820 0.293 0.000 2.515 11 A HA 0.795 5.201 4.320 0.143 0.000 0.299 11 A C -1.805 175.999 177.584 0.367 0.000 1.179 11 A CA -0.549 51.703 52.037 0.359 0.000 0.656 11 A CB 1.302 20.376 19.000 0.124 0.000 1.306 11 A HN 0.703 nan 8.150 nan 0.000 0.459 12 A N 0.283 123.273 122.820 0.283 0.000 2.646 12 A HA 0.601 5.007 4.320 0.143 0.000 0.312 12 A C -0.889 176.826 177.584 0.218 0.000 1.245 12 A CA -0.291 51.818 52.037 0.121 0.000 0.755 12 A CB 0.333 19.184 19.000 -0.249 0.000 1.132 12 A HN 1.290 nan 8.150 nan 0.000 0.458 13 V N 3.692 123.669 119.914 0.105 0.000 2.498 13 V HA 0.230 4.436 4.120 0.143 0.000 0.279 13 V C 0.240 176.263 176.094 -0.118 0.000 1.048 13 V CA -0.327 61.888 62.300 -0.143 0.000 0.967 13 V CB 1.469 32.969 31.823 -0.539 0.000 0.988 13 V HN 0.774 nan 8.190 nan 0.000 0.473 14 L N 4.922 126.043 121.223 -0.170 0.000 2.305 14 L HA 0.270 4.696 4.340 0.143 0.000 0.281 14 L C -0.139 176.569 176.870 -0.271 0.000 1.085 14 L CA 0.103 54.753 54.840 -0.316 0.000 0.813 14 L CB 1.349 43.222 42.059 -0.311 0.000 1.157 14 L HN 0.861 nan 8.230 nan 0.000 0.436 15 W N 2.592 123.836 121.300 -0.094 0.000 2.868 15 W HA 0.217 4.906 4.660 0.049 0.000 0.320 15 W C 0.337 176.822 176.519 -0.057 0.000 1.076 15 W CA -0.355 56.965 57.345 -0.042 0.000 1.576 15 W CB 0.923 30.365 29.460 -0.030 0.000 1.030 15 W HN 0.466 nan 8.180 nan 0.000 0.558 16 E N 0.565 120.825 120.200 0.101 0.000 2.422 16 E HA 0.039 4.475 4.350 0.143 0.000 0.289 16 E C -1.256 175.305 176.600 -0.066 0.000 0.985 16 E CA -0.573 55.845 56.400 0.030 0.000 0.812 16 E CB 1.074 30.806 29.700 0.054 0.000 1.226 16 E HN -0.128 nan 8.360 nan 0.000 0.419 17 E N 3.417 123.582 120.200 -0.059 0.000 2.341 17 E HA -0.029 4.407 4.350 0.143 0.000 0.256 17 E C -0.424 176.132 176.600 -0.074 0.000 1.125 17 E CA 0.705 57.058 56.400 -0.078 0.000 0.939 17 E CB 0.194 29.864 29.700 -0.051 0.000 0.991 17 E HN 0.469 nan 8.360 nan 0.000 0.458 18 K N 1.791 122.129 120.400 -0.104 0.000 3.368 18 K HA -0.105 4.301 4.320 0.143 0.000 0.263 18 K C -0.738 175.800 176.600 -0.104 0.000 1.335 18 K CA 0.418 56.654 56.287 -0.085 0.000 0.890 18 K CB -0.874 31.597 32.500 -0.049 0.000 1.605 18 K HN 0.418 nan 8.250 nan 0.000 0.517 19 K N 1.078 121.390 120.400 -0.148 0.000 2.221 19 K HA 0.476 4.882 4.320 0.143 0.000 0.243 19 K C -2.352 174.097 176.600 -0.251 0.000 0.968 19 K CA -1.861 54.340 56.287 -0.144 0.000 0.846 19 K CB 1.455 33.900 32.500 -0.092 0.000 1.141 19 K HN -0.218 nan 8.250 nan 0.000 0.434 20 P HA 0.060 nan 4.420 nan 0.000 0.280 20 P C -0.703 176.412 177.300 -0.308 0.000 1.278 20 P CA -0.129 62.836 63.100 -0.225 0.000 0.787 20 P CB 0.296 31.945 31.700 -0.086 0.000 1.163 21 F N -1.297 118.555 119.950 -0.164 0.000 2.399 21 F HA 0.289 4.894 4.527 0.129 0.000 0.334 21 F C 1.239 176.998 175.800 -0.070 0.000 1.097 21 F CA -0.089 57.829 58.000 -0.136 0.000 1.076 21 F CB 1.106 39.977 39.000 -0.214 0.000 1.162 21 F HN 0.009 nan 8.300 nan 0.000 0.495 22 S N 4.307 120.122 115.700 0.191 0.000 2.415 22 S HA 0.445 5.001 4.470 0.143 0.000 0.313 22 S C -0.091 174.602 174.600 0.156 0.000 1.067 22 S CA -0.595 57.712 58.200 0.179 0.000 1.099 22 S CB -0.412 62.967 63.200 0.298 0.000 0.991 22 S HN 0.350 nan 8.310 nan 0.000 0.491 23 I N 4.952 125.581 120.570 0.099 0.000 2.618 23 I HA 0.200 4.456 4.170 0.143 0.000 0.284 23 I C 0.698 176.905 176.117 0.151 0.000 1.146 23 I CA 0.496 61.858 61.300 0.103 0.000 1.425 23 I CB 0.299 38.325 38.000 0.044 0.000 1.383 23 I HN 0.591 nan 8.210 nan 0.000 0.562 24 E N 4.840 125.149 120.200 0.181 0.000 2.435 24 E HA 0.376 4.812 4.350 0.143 0.000 0.272 24 E C -1.339 175.360 176.600 0.166 0.000 1.031 24 E CA -0.932 55.572 56.400 0.174 0.000 0.872 24 E CB 1.427 31.247 29.700 0.199 0.000 1.588 24 E HN 0.464 nan 8.360 nan 0.000 0.460 25 E N 1.310 121.600 120.200 0.149 0.000 2.146 25 E HA 0.360 4.796 4.350 0.143 0.000 0.282 25 E C -0.560 176.122 176.600 0.136 0.000 0.989 25 E CA -0.477 56.001 56.400 0.129 0.000 0.799 25 E CB 1.545 31.310 29.700 0.108 0.000 1.088 25 E HN 0.288 nan 8.360 nan 0.000 0.397 26 V N 0.142 120.134 119.914 0.131 0.000 3.102 26 V HA 0.603 4.809 4.120 0.143 0.000 0.312 26 V C -0.852 175.321 176.094 0.132 0.000 1.135 26 V CA -1.020 61.365 62.300 0.142 0.000 1.022 26 V CB 2.102 34.012 31.823 0.144 0.000 1.056 26 V HN 0.722 nan 8.190 nan 0.000 0.436 27 E N 1.963 122.240 120.200 0.129 0.000 2.220 27 E HA 0.514 4.950 4.350 0.143 0.000 0.256 27 E C -1.404 175.227 176.600 0.052 0.000 0.881 27 E CA -0.702 55.739 56.400 0.070 0.000 0.766 27 E CB 1.992 31.716 29.700 0.040 0.000 1.187 27 E HN 0.662 nan 8.360 nan 0.000 0.419 28 V N 2.335 122.254 119.914 0.009 0.000 2.427 28 V HA 0.406 4.612 4.120 0.143 0.000 0.268 28 V C 0.835 176.842 176.094 -0.144 0.000 1.046 28 V CA -0.410 61.819 62.300 -0.118 0.000 0.970 28 V CB 0.274 32.032 31.823 -0.109 0.000 1.001 28 V HN 0.774 nan 8.190 nan 0.000 0.476 29 A N 8.097 130.826 122.820 -0.151 0.000 2.407 29 A HA 0.636 5.042 4.320 0.143 0.000 0.248 29 A C -2.026 175.489 177.584 -0.115 0.000 1.082 29 A CA -1.313 50.660 52.037 -0.108 0.000 0.785 29 A CB -0.167 18.785 19.000 -0.079 0.000 1.020 29 A HN 0.697 nan 8.150 nan 0.000 0.489 30 P HA 0.188 nan 4.420 nan 0.000 0.268 30 P C -2.487 174.773 177.300 -0.066 0.000 1.208 30 P CA -0.837 62.217 63.100 -0.077 0.000 0.777 30 P CB -0.530 31.133 31.700 -0.062 0.000 0.875 31 P HA 0.157 nan 4.420 nan 0.000 0.271 31 P C -0.408 176.872 177.300 -0.035 0.000 1.233 31 P CA 0.174 63.249 63.100 -0.041 0.000 0.789 31 P CB 0.544 32.227 31.700 -0.029 0.000 0.951 32 K N 0.870 121.257 120.400 -0.023 0.000 2.394 32 K HA 0.495 4.901 4.320 0.143 0.000 0.260 32 K C -0.554 176.038 176.600 -0.013 0.000 0.967 32 K CA -0.701 55.575 56.287 -0.019 0.000 0.855 32 K CB 1.223 33.719 32.500 -0.006 0.000 1.101 32 K HN 0.639 nan 8.250 nan 0.000 0.433 33 A N 3.530 126.316 122.820 -0.057 0.000 2.062 33 A HA -0.215 4.191 4.320 0.143 0.000 0.330 33 A C -0.103 177.428 177.584 -0.089 0.000 0.781 33 A CA 1.558 53.503 52.037 -0.153 0.000 1.457 33 A CB -1.001 17.894 19.000 -0.176 0.000 0.630 33 A HN 1.197 nan 8.150 nan 0.000 0.241 34 H N -0.574 118.489 119.070 -0.010 0.000 3.071 34 H HA -0.125 4.516 4.556 0.143 0.000 0.243 34 H C 0.200 175.522 175.328 -0.009 0.000 1.221 34 H CA 1.233 57.275 56.048 -0.009 0.000 1.109 34 H CB -1.275 28.481 29.762 -0.010 0.000 1.236 34 H HN 0.898 nan 8.280 nan 0.000 0.332 35 E N -0.121 120.125 120.200 0.076 0.000 2.299 35 E HA 0.702 5.138 4.350 0.143 0.000 0.260 35 E C -0.708 175.906 176.600 0.023 0.000 0.944 35 E CA -1.036 55.391 56.400 0.047 0.000 0.815 35 E CB 2.973 32.691 29.700 0.029 0.000 1.252 35 E HN -0.014 nan 8.360 nan 0.000 0.418 36 V N 2.520 122.445 119.914 0.018 0.000 2.637 36 V HA 0.185 4.391 4.120 0.143 0.000 0.274 36 V C -0.987 175.112 176.094 0.009 0.000 1.004 36 V CA -0.741 61.566 62.300 0.012 0.000 0.894 36 V CB 1.145 32.978 31.823 0.017 0.000 1.046 36 V HN 0.601 nan 8.190 nan 0.000 0.467 37 R N 4.950 125.453 120.500 0.005 0.000 2.491 37 R HA 0.664 5.090 4.340 0.143 0.000 0.283 37 R C -1.006 175.320 176.300 0.043 0.000 1.072 37 R CA 0.143 56.254 56.100 0.019 0.000 1.048 37 R CB 0.768 31.069 30.300 0.002 0.000 0.983 37 R HN 0.522 nan 8.270 nan 0.000 0.450 38 I N 2.744 123.335 120.570 0.036 0.000 2.447 38 I HA 0.221 4.477 4.170 0.143 0.000 0.287 38 I C -0.515 175.520 176.117 -0.135 0.000 1.023 38 I CA -1.117 60.169 61.300 -0.024 0.000 1.083 38 I CB 2.097 40.071 38.000 -0.043 0.000 1.245 38 I HN 0.671 nan 8.210 nan 0.000 0.434 39 K N 7.514 127.781 120.400 -0.221 0.000 2.336 39 K HA 0.262 4.668 4.320 0.143 0.000 0.290 39 K C -0.327 175.964 176.600 -0.515 0.000 1.067 39 K CA -0.183 55.736 56.287 -0.614 0.000 0.962 39 K CB 0.400 32.658 32.500 -0.403 0.000 1.008 39 K HN 0.413 nan 8.250 nan 0.000 0.467 40 M N 4.851 124.032 119.600 -0.698 0.000 2.246 40 M HA -0.002 4.564 4.480 0.143 0.000 0.350 40 M C 0.609 176.594 176.300 -0.525 0.000 1.406 40 M CA 0.166 55.054 55.300 -0.687 0.000 1.089 40 M CB 1.063 32.896 32.600 -1.279 0.000 1.782 40 M HN 0.553 nan 8.290 nan 0.000 0.457 41 V N 2.567 122.389 119.914 -0.154 0.000 2.502 41 V HA 0.338 4.544 4.120 0.143 0.000 0.234 41 V C 0.679 176.991 176.094 0.365 0.000 1.072 41 V CA 0.922 63.266 62.300 0.073 0.000 1.094 41 V CB 0.075 31.907 31.823 0.014 0.000 0.761 41 V HN 0.901 nan 8.190 nan 0.000 0.489 42 A N -0.256 122.730 122.820 0.277 0.000 2.423 42 A HA 0.791 5.197 4.320 0.143 0.000 0.304 42 A C -0.445 177.301 177.584 0.271 0.000 1.104 42 A CA -0.205 51.975 52.037 0.239 0.000 0.757 42 A CB 1.699 20.754 19.000 0.091 0.000 1.313 42 A HN 0.364 nan 8.150 nan 0.000 0.423 43 T N -0.616 114.053 114.554 0.192 0.000 2.865 43 T HA 0.798 5.234 4.350 0.143 0.000 0.294 43 T C -0.060 174.690 174.700 0.083 0.000 1.119 43 T CA -0.229 61.999 62.100 0.213 0.000 1.007 43 T CB 1.928 71.023 68.868 0.379 0.000 1.225 43 T HN 1.429 nan 8.240 nan 0.000 0.515 44 G N 0.223 109.074 108.800 0.086 0.000 2.542 44 G HA2 0.657 4.702 3.960 0.143 0.000 0.311 44 G HA3 0.657 4.702 3.960 0.143 0.000 0.311 44 G C -0.907 173.992 174.900 -0.002 0.000 1.298 44 G CA -0.956 44.143 45.100 -0.001 0.000 0.973 44 G HN 0.820 nan 8.290 nan 0.000 0.487 45 I N 1.894 122.404 120.570 -0.100 0.000 2.310 45 I HA 0.227 4.483 4.170 0.143 0.000 0.287 45 I C 0.607 176.602 176.117 -0.203 0.000 1.073 45 I CA -0.584 60.579 61.300 -0.227 0.000 1.216 45 I CB 0.700 38.417 38.000 -0.472 0.000 1.415 45 I HN 0.313 nan 8.210 nan 0.000 0.480 46 C N 4.737 123.964 119.300 -0.122 0.000 2.480 46 C HA 0.286 4.832 4.460 0.143 0.000 0.344 46 C C 2.146 177.079 174.990 -0.095 0.000 1.380 46 C CA -0.147 58.842 59.018 -0.049 0.000 2.386 46 C CB 1.229 29.016 27.740 0.079 0.000 2.210 46 C HN 0.899 nan 8.230 nan 0.000 0.640 47 R N 0.386 120.829 120.500 -0.096 0.000 2.128 47 R HA 0.129 4.555 4.340 0.143 0.000 0.211 47 R C 2.156 178.229 176.300 -0.379 0.000 1.067 47 R CA 1.285 57.245 56.100 -0.234 0.000 1.010 47 R CB -0.722 29.419 30.300 -0.266 0.000 0.922 47 R HN 0.690 nan 8.270 nan 0.000 0.457 48 S N 0.902 116.473 115.700 -0.215 0.000 2.584 48 S HA -0.062 4.494 4.470 0.143 0.000 0.240 48 S C 0.339 175.057 174.600 0.197 0.000 0.975 48 S CA 1.000 59.199 58.200 -0.001 0.000 0.949 48 S CB -0.222 63.013 63.200 0.058 0.000 0.761 48 S HN 0.292 nan 8.310 nan 0.000 0.536 49 D N 0.196 120.736 120.400 0.233 0.000 2.388 49 D HA 0.059 4.785 4.640 0.143 0.000 0.208 49 D C 1.442 178.062 176.300 0.532 0.000 1.035 49 D CA 0.371 54.647 54.000 0.461 0.000 0.875 49 D CB 0.077 41.169 40.800 0.486 0.000 0.984 49 D HN 0.258 nan 8.370 nan 0.000 0.508 50 D N -0.847 119.767 120.400 0.357 0.000 2.301 50 D HA -0.089 4.637 4.640 0.143 0.000 0.206 50 D C 1.632 178.048 176.300 0.193 0.000 0.979 50 D CA 0.704 54.936 54.000 0.386 0.000 0.874 50 D CB 0.085 41.046 40.800 0.269 0.000 0.968 50 D HN 0.089 nan 8.370 nan 0.000 0.510 51 H N -0.272 118.886 119.070 0.147 0.000 2.456 51 H HA -0.014 4.628 4.556 0.143 0.000 0.296 51 H C 1.991 177.324 175.328 0.009 0.000 1.079 51 H CA 0.707 56.792 56.048 0.063 0.000 1.322 51 H CB -0.078 29.707 29.762 0.038 0.000 1.388 51 H HN 0.114 nan 8.280 nan 0.000 0.538 52 V N 0.861 120.845 119.914 0.115 0.000 2.871 52 V HA -0.114 4.092 4.120 0.143 0.000 0.256 52 V C 2.597 178.662 176.094 -0.048 0.000 1.082 52 V CA 1.184 63.457 62.300 -0.045 0.000 1.105 52 V CB -0.283 31.436 31.823 -0.172 0.000 0.713 52 V HN 0.372 nan 8.190 nan 0.000 0.473 53 V N -0.861 119.051 119.914 -0.003 0.000 2.878 53 V HA -0.043 4.163 4.120 0.143 0.000 0.250 53 V C 2.135 178.195 176.094 -0.056 0.000 1.075 53 V CA 2.001 64.240 62.300 -0.102 0.000 1.096 53 V CB 0.239 31.956 31.823 -0.177 0.000 0.724 53 V HN 0.581 nan 8.190 nan 0.000 0.467 54 S N 0.888 116.593 115.700 0.008 0.000 2.356 54 S HA 0.374 4.930 4.470 0.143 0.000 0.219 54 S C 1.712 176.310 174.600 -0.004 0.000 1.036 54 S CA 0.814 59.023 58.200 0.015 0.000 0.965 54 S CB -0.201 63.036 63.200 0.061 0.000 0.864 54 S HN 1.718 nan 8.310 nan 0.000 0.471 55 G N 0.411 109.213 108.800 0.002 0.000 2.181 55 G HA2 -0.164 3.882 3.960 0.143 0.000 0.152 55 G HA3 -0.164 3.882 3.960 0.143 0.000 0.152 55 G C 0.426 175.311 174.900 -0.024 0.000 1.026 55 G CA 0.275 45.359 45.100 -0.027 0.000 0.699 55 G HN 0.364 nan 8.290 nan 0.000 0.497 56 T N -0.405 114.150 114.554 0.001 0.000 3.023 56 T HA 0.201 4.637 4.350 0.143 0.000 0.266 56 T C 0.707 175.337 174.700 -0.117 0.000 1.093 56 T CA 1.384 63.448 62.100 -0.059 0.000 1.129 56 T CB -0.013 68.820 68.868 -0.057 0.000 0.899 56 T HN 0.585 nan 8.240 nan 0.000 0.491 57 L N 1.998 123.190 121.223 -0.051 0.000 2.325 57 L HA 0.598 5.024 4.340 0.143 0.000 0.281 57 L C -1.096 175.722 176.870 -0.086 0.000 1.004 57 L CA -1.167 53.641 54.840 -0.054 0.000 0.823 57 L CB 1.325 43.407 42.059 0.038 0.000 1.236 57 L HN -0.220 nan 8.230 nan 0.000 0.415 58 V N 4.699 124.561 119.914 -0.087 0.000 2.370 58 V HA 0.672 4.878 4.120 0.143 0.000 0.279 58 V C 0.236 176.252 176.094 -0.131 0.000 1.029 58 V CA -0.188 62.050 62.300 -0.103 0.000 0.870 58 V CB 1.344 33.125 31.823 -0.070 0.000 0.984 58 V HN 0.929 nan 8.190 nan 0.000 0.451 59 T N 6.092 120.528 114.554 -0.196 0.000 2.903 59 T HA 0.586 5.022 4.350 0.143 0.000 0.299 59 T C -2.998 171.546 174.700 -0.260 0.000 1.093 59 T CA -1.913 60.054 62.100 -0.222 0.000 1.002 59 T CB 2.296 70.971 68.868 -0.322 0.000 1.127 59 T HN 0.425 nan 8.240 nan 0.000 0.488 60 P HA 0.251 nan 4.420 nan 0.000 0.264 60 P C -0.482 176.461 177.300 -0.595 0.000 1.229 60 P CA -0.021 62.739 63.100 -0.565 0.000 0.780 60 P CB -0.081 31.042 31.700 -0.962 0.000 0.808 61 L N 6.133 127.236 121.223 -0.199 0.000 2.418 61 L HA 0.363 4.789 4.340 0.143 0.000 0.265 61 L C -1.553 175.461 176.870 0.239 0.000 1.143 61 L CA -2.080 52.759 54.840 -0.001 0.000 0.809 61 L CB 0.281 42.336 42.059 -0.007 0.000 1.124 61 L HN 0.213 nan 8.230 nan 0.000 0.456 62 P HA 0.208 nan 4.420 nan 0.000 0.275 62 P C -0.970 176.366 177.300 0.060 0.000 1.228 62 P CA -0.143 63.009 63.100 0.086 0.000 0.786 62 P CB 2.069 33.773 31.700 0.007 0.000 0.927 63 V N 3.576 123.436 119.914 -0.090 0.000 2.969 63 V HA 0.257 4.463 4.120 0.143 0.000 0.304 63 V C -0.798 175.255 176.094 -0.069 0.000 1.192 63 V CA -0.942 61.349 62.300 -0.015 0.000 0.962 63 V CB 2.257 34.087 31.823 0.012 0.000 1.045 63 V HN 0.270 nan 8.190 nan 0.000 0.428 64 I N 6.021 126.523 120.570 -0.113 0.000 2.243 64 I HA 0.363 4.619 4.170 0.143 0.000 0.297 64 I C 1.126 177.251 176.117 0.012 0.000 1.161 64 I CA 0.293 61.508 61.300 -0.142 0.000 1.298 64 I CB -0.030 37.649 38.000 -0.536 0.000 1.475 64 I HN 0.780 nan 8.210 nan 0.000 0.561 65 A N 4.727 127.624 122.820 0.129 0.000 2.199 65 A HA 0.480 4.886 4.320 0.143 0.000 0.300 65 A C 1.027 178.411 177.584 -0.332 0.000 1.308 65 A CA 0.654 52.803 52.037 0.187 0.000 0.886 65 A CB -0.673 18.500 19.000 0.288 0.000 1.139 65 A HN 1.231 nan 8.150 nan 0.000 0.513 66 G N -2.701 105.679 108.800 -0.700 0.000 2.777 66 G HA2 0.288 4.334 3.960 0.143 0.000 0.686 66 G HA3 0.288 4.334 3.960 0.143 0.000 0.686 66 G C -0.167 174.500 174.900 -0.389 0.000 1.177 66 G CA 0.697 45.051 45.100 -1.243 0.000 0.775 66 G HN 2.551 nan 8.290 nan 0.000 0.613 67 H N -0.632 118.221 119.070 -0.360 0.000 3.419 67 H HA 0.171 4.812 4.556 0.142 0.000 0.235 67 H C 0.171 175.462 175.328 -0.062 0.000 1.079 67 H CA 0.510 56.401 56.048 -0.262 0.000 1.094 67 H CB 0.351 29.800 29.762 -0.523 0.000 1.254 67 H HN 0.619 nan 8.280 nan 0.000 0.783 68 E N 1.818 121.668 120.200 -0.584 0.000 2.400 68 E HA 0.621 5.056 4.350 0.143 0.000 0.232 68 E C -1.031 175.529 176.600 -0.066 0.000 0.988 68 E CA -0.357 55.883 56.400 -0.268 0.000 0.823 68 E CB 0.405 29.861 29.700 -0.407 0.000 1.246 68 E HN 0.494 nan 8.360 nan 0.000 0.441 69 A N 1.882 124.707 122.820 0.008 0.000 2.594 69 A HA 0.865 5.271 4.320 0.143 0.000 0.291 69 A C -1.422 176.185 177.584 0.038 0.000 1.105 69 A CA -0.335 51.737 52.037 0.059 0.000 0.694 69 A CB 1.724 20.794 19.000 0.117 0.000 1.291 69 A HN 0.467 nan 8.150 nan 0.000 0.410 70 A N -0.571 122.272 122.820 0.038 0.000 2.384 70 A HA 1.024 5.430 4.320 0.143 0.000 0.312 70 A C 0.129 177.707 177.584 -0.010 0.000 1.113 70 A CA -0.130 51.911 52.037 0.007 0.000 0.779 70 A CB 1.658 20.656 19.000 -0.004 0.000 1.307 70 A HN 2.608 nan 8.150 nan 0.000 0.436 71 G N -0.739 108.038 108.800 -0.038 0.000 2.430 71 G HA2 0.526 4.572 3.960 0.143 0.000 0.300 71 G HA3 0.526 4.572 3.960 0.143 0.000 0.300 71 G C -1.837 173.022 174.900 -0.069 0.000 1.330 71 G CA -0.565 44.486 45.100 -0.081 0.000 0.813 71 G HN 0.693 nan 8.290 nan 0.000 0.487 72 I N 0.016 120.532 120.570 -0.090 0.000 2.562 72 I HA 0.524 4.780 4.170 0.143 0.000 0.301 72 I C 0.387 176.471 176.117 -0.055 0.000 1.003 72 I CA -0.976 60.288 61.300 -0.059 0.000 1.127 72 I CB 2.129 40.101 38.000 -0.048 0.000 1.304 72 I HN 0.299 nan 8.210 nan 0.000 0.446 73 V N 4.625 124.524 119.914 -0.025 0.000 2.732 73 V HA 0.245 4.451 4.120 0.143 0.000 0.297 73 V C 0.773 176.875 176.094 0.012 0.000 1.060 73 V CA -0.102 62.195 62.300 -0.005 0.000 1.038 73 V CB 1.304 33.126 31.823 -0.001 0.000 1.003 73 V HN 0.993 nan 8.190 nan 0.000 0.481 74 E N 1.875 122.095 120.200 0.034 0.000 2.941 74 E HA 0.129 4.565 4.350 0.143 0.000 0.180 74 E C 0.690 177.302 176.600 0.020 0.000 1.130 74 E CA -0.010 56.414 56.400 0.041 0.000 1.243 74 E CB 0.787 30.538 29.700 0.086 0.000 1.582 74 E HN 0.537 nan 8.360 nan 0.000 0.499 75 S N 1.005 116.715 115.700 0.017 0.000 2.525 75 S HA 0.566 5.121 4.470 0.143 0.000 0.290 75 S C 0.122 174.720 174.600 -0.003 0.000 1.152 75 S CA -0.817 57.382 58.200 -0.002 0.000 1.072 75 S CB 0.723 63.913 63.200 -0.016 0.000 1.027 75 S HN 0.372 nan 8.310 nan 0.000 0.500 76 I N 0.644 121.208 120.570 -0.010 0.000 3.206 76 I HA 0.923 5.179 4.170 0.143 0.000 0.313 76 I C 0.409 176.512 176.117 -0.025 0.000 1.103 76 I CA -1.102 60.192 61.300 -0.010 0.000 0.985 76 I CB 1.383 39.380 38.000 -0.005 0.000 1.240 76 I HN 0.683 nan 8.210 nan 0.000 0.464 77 G N 0.964 109.744 108.800 -0.032 0.000 2.736 77 G HA2 0.317 4.363 3.960 0.143 0.000 0.229 77 G HA3 0.317 4.363 3.960 0.143 0.000 0.229 77 G C -0.825 174.012 174.900 -0.105 0.000 1.380 77 G CA -0.513 44.548 45.100 -0.066 0.000 1.040 77 G HN 0.705 nan 8.290 nan 0.000 0.568 78 E N 0.216 120.308 120.200 -0.179 0.000 2.130 78 E HA 0.419 4.855 4.350 0.143 0.000 0.284 78 E C 0.740 177.132 176.600 -0.346 0.000 1.018 78 E CA 0.653 56.926 56.400 -0.211 0.000 0.817 78 E CB 0.979 30.562 29.700 -0.194 0.000 1.078 78 E HN 0.928 nan 8.360 nan 0.000 0.396 79 G N 2.603 111.297 108.800 -0.177 0.000 2.176 79 G HA2 -0.284 3.762 3.960 0.143 0.000 0.253 79 G HA3 -0.284 3.762 3.960 0.143 0.000 0.253 79 G C 0.462 175.366 174.900 0.006 0.000 0.979 79 G CA 0.065 45.109 45.100 -0.093 0.000 0.641 79 G HN 0.469 nan 8.290 nan 0.000 0.530 80 V N 2.311 122.217 119.914 -0.013 0.000 2.506 80 V HA 0.262 4.468 4.120 0.143 0.000 0.296 80 V C 1.946 178.065 176.094 0.041 0.000 1.004 80 V CA 1.768 64.102 62.300 0.056 0.000 1.150 80 V CB 0.515 32.351 31.823 0.022 0.000 0.911 80 V HN 0.802 nan 8.190 nan 0.000 0.476 81 T N 0.856 115.444 114.554 0.057 0.000 3.044 81 T HA -0.097 4.339 4.350 0.143 0.000 0.237 81 T C 1.981 176.697 174.700 0.027 0.000 1.001 81 T CA 0.829 62.951 62.100 0.036 0.000 1.160 81 T CB -0.251 68.640 68.868 0.038 0.000 0.889 81 T HN 0.720 nan 8.240 nan 0.000 0.442 82 T N 2.516 117.088 114.554 0.029 0.000 2.529 82 T HA -0.113 4.323 4.350 0.143 0.000 0.261 82 T C 0.984 175.694 174.700 0.016 0.000 1.110 82 T CA 1.604 63.717 62.100 0.021 0.000 1.192 82 T CB -1.410 67.470 68.868 0.020 0.000 0.864 82 T HN 0.890 nan 8.240 nan 0.000 0.407 83 V N 0.537 120.461 119.914 0.016 0.000 2.483 83 V HA 0.714 4.920 4.120 0.143 0.000 0.295 83 V C -0.361 175.738 176.094 0.009 0.000 1.035 83 V CA -1.367 60.939 62.300 0.011 0.000 0.896 83 V CB 1.281 33.109 31.823 0.008 0.000 0.986 83 V HN 0.535 nan 8.190 nan 0.000 0.447 84 R N 4.987 125.491 120.500 0.006 0.000 2.540 84 R HA 0.561 4.987 4.340 0.143 0.000 0.287 84 R C -2.595 173.707 176.300 0.002 0.000 0.980 84 R CA -1.979 54.123 56.100 0.004 0.000 0.966 84 R CB 1.607 31.908 30.300 0.003 0.000 1.106 84 R HN 0.570 nan 8.270 nan 0.000 0.480 85 P HA 0.001 nan 4.420 nan 0.000 0.270 85 P C 0.512 177.812 177.300 0.001 0.000 1.223 85 P CA 0.384 63.486 63.100 0.002 0.000 0.785 85 P CB 0.574 32.276 31.700 0.004 0.000 0.923 86 G N 0.102 108.902 108.800 0.000 0.000 2.175 86 G HA2 -0.185 3.861 3.960 0.143 0.000 0.244 86 G HA3 -0.185 3.861 3.960 0.143 0.000 0.244 86 G C -0.238 174.660 174.900 -0.004 0.000 0.982 86 G CA -0.186 44.913 45.100 -0.002 0.000 0.641 86 G HN 0.536 nan 8.290 nan 0.000 0.527 87 D N 1.239 121.637 120.400 -0.004 0.000 2.256 87 D HA 0.444 5.170 4.640 0.143 0.000 0.250 87 D C 0.588 176.882 176.300 -0.010 0.000 1.093 87 D CA -0.025 53.972 54.000 -0.005 0.000 0.882 87 D CB 0.656 41.455 40.800 -0.002 0.000 1.185 87 D HN 0.200 nan 8.370 nan 0.000 0.437 88 K N 1.885 122.279 120.400 -0.009 0.000 2.276 88 K HA 0.365 4.771 4.320 0.143 0.000 0.285 88 K C -0.293 176.301 176.600 -0.010 0.000 1.062 88 K CA -0.604 55.675 56.287 -0.013 0.000 0.918 88 K CB 0.955 33.449 32.500 -0.010 0.000 1.055 88 K HN 0.272 nan 8.250 nan 0.000 0.477 89 V N 0.385 120.291 119.914 -0.013 0.000 3.040 89 V HA 0.678 4.884 4.120 0.143 0.000 0.312 89 V C -0.380 175.709 176.094 -0.008 0.000 1.115 89 V CA -1.281 61.014 62.300 -0.008 0.000 0.998 89 V CB 1.834 33.653 31.823 -0.007 0.000 1.042 89 V HN 0.720 nan 8.190 nan 0.000 0.433 90 I N -0.500 120.069 120.570 -0.000 0.000 2.439 90 I HA 0.715 4.971 4.170 0.143 0.000 0.285 90 I C -2.781 173.340 176.117 0.008 0.000 1.021 90 I CA -2.459 58.844 61.300 0.006 0.000 1.091 90 I CB 2.025 40.032 38.000 0.013 0.000 1.242 90 I HN 0.395 nan 8.210 nan 0.000 0.439 91 P HA 0.151 nan 4.420 nan 0.000 0.266 91 P C -0.904 176.395 177.300 -0.003 0.000 1.195 91 P CA 0.198 63.303 63.100 0.008 0.000 0.768 91 P CB 0.696 32.409 31.700 0.022 0.000 0.838 92 L N 4.099 125.294 121.223 -0.047 0.000 2.295 92 L HA 0.342 4.768 4.340 0.143 0.000 0.281 92 L C 1.527 178.295 176.870 -0.170 0.000 1.018 92 L CA -0.664 54.071 54.840 -0.174 0.000 0.841 92 L CB 0.563 42.514 42.059 -0.181 0.000 1.218 92 L HN 0.393 nan 8.230 nan 0.000 0.424 93 F N 0.199 120.042 119.950 -0.178 0.000 2.293 93 F HA 0.037 4.650 4.527 0.143 0.000 0.300 93 F C 0.814 176.522 175.800 -0.154 0.000 1.086 93 F CA 0.159 58.049 58.000 -0.183 0.000 1.375 93 F CB -0.217 38.644 39.000 -0.232 0.000 1.045 93 F HN 0.251 nan 8.300 nan 0.000 0.516 94 T N 4.229 118.386 114.554 -0.661 0.000 2.947 94 T HA 0.348 4.784 4.350 0.143 0.000 0.337 94 T C -2.441 172.086 174.700 -0.288 0.000 1.139 94 T CA -1.499 60.367 62.100 -0.389 0.000 0.992 94 T CB 1.277 69.849 68.868 -0.494 0.000 1.043 94 T HN -0.072 nan 8.240 nan 0.000 0.498 95 P HA 0.265 nan 4.420 nan 0.000 0.286 95 P C -0.323 176.924 177.300 -0.088 0.000 1.293 95 P CA -0.538 62.489 63.100 -0.120 0.000 0.770 95 P CB 0.739 32.383 31.700 -0.093 0.000 1.206 96 Q N -1.208 118.557 119.800 -0.058 0.000 2.587 96 Q HA 0.647 5.073 4.340 0.143 0.000 0.293 96 Q C -0.595 175.383 176.000 -0.037 0.000 1.083 96 Q CA -0.605 55.179 55.803 -0.031 0.000 0.792 96 Q CB 1.595 30.331 28.738 -0.003 0.000 1.484 96 Q HN 0.730 nan 8.270 nan 0.000 0.446 97 C N -2.066 117.218 119.300 -0.027 0.000 3.844 97 C HA 0.933 5.479 4.460 0.143 0.000 0.200 97 C C 0.023 174.999 174.990 -0.024 0.000 4.574 97 C CA 0.002 58.998 59.018 -0.037 0.000 1.298 97 C CB 0.413 28.123 27.740 -0.051 0.000 4.316 97 C HN 1.226 nan 8.230 nan 0.000 0.462 98 G N 0.940 109.726 108.800 -0.023 0.000 2.509 98 G HA2 0.503 4.549 3.960 0.143 0.000 0.216 98 G HA3 0.503 4.549 3.960 0.143 0.000 0.216 98 G C -0.839 174.053 174.900 -0.014 0.000 3.092 98 G CA 0.913 46.006 45.100 -0.012 0.000 0.700 98 G HN 1.182 nan 8.290 nan 0.000 0.451 99 K N 0.331 120.727 120.400 -0.007 0.000 3.270 99 K HA -0.118 4.288 4.320 0.143 0.000 0.236 99 K C 1.226 177.824 176.600 -0.004 0.000 2.773 99 K CA 0.752 57.035 56.287 -0.007 0.000 1.398 99 K CB -1.181 31.309 32.500 -0.016 0.000 2.963 99 K HN 1.687 nan 8.250 nan 0.000 0.308 100 C N 5.752 125.044 119.300 -0.015 0.000 2.067 100 C HA 0.179 4.725 4.460 0.143 0.000 0.408 100 C C 1.585 176.575 174.990 -0.000 0.000 1.539 100 C CA 0.046 59.054 59.018 -0.017 0.000 1.434 100 C CB -0.378 27.340 27.740 -0.036 0.000 2.621 100 C HN 0.514 nan 8.230 nan 0.000 0.610 101 R N 3.239 123.741 120.500 0.003 0.000 2.267 101 R HA -0.114 4.312 4.340 0.143 0.000 0.259 101 R C 1.773 178.098 176.300 0.042 0.000 1.192 101 R CA 1.728 57.840 56.100 0.021 0.000 1.013 101 R CB -0.970 29.331 30.300 0.002 0.000 0.877 101 R HN 0.881 nan 8.270 nan 0.000 0.474 102 V N -1.676 118.253 119.914 0.025 0.000 2.488 102 V HA -0.209 3.997 4.120 0.143 0.000 0.246 102 V C 2.416 178.562 176.094 0.087 0.000 1.046 102 V CA 1.483 63.817 62.300 0.056 0.000 1.053 102 V CB -0.452 31.392 31.823 0.036 0.000 0.679 102 V HN 0.330 nan 8.190 nan 0.000 0.458 103 C N -0.362 118.967 119.300 0.048 0.000 2.432 103 C HA -0.050 4.496 4.460 0.143 0.000 0.282 103 C C 2.282 177.307 174.990 0.057 0.000 1.388 103 C CA 0.976 60.020 59.018 0.045 0.000 1.777 103 C CB -0.900 26.848 27.740 0.014 0.000 1.882 103 C HN 0.460 nan 8.230 nan 0.000 0.520 104 K N -0.786 119.655 120.400 0.069 0.000 2.455 104 K HA 0.102 4.508 4.320 0.143 0.000 0.206 104 K C 0.215 176.881 176.600 0.110 0.000 1.027 104 K CA -0.110 56.218 56.287 0.068 0.000 1.113 104 K CB -0.046 32.483 32.500 0.048 0.000 0.850 104 K HN 0.609 nan 8.250 nan 0.000 0.503 105 H N 0.420 119.503 119.070 0.022 0.000 2.457 105 H HA 0.159 4.801 4.556 0.143 0.000 0.335 105 H C -1.993 173.351 175.328 0.027 0.000 1.115 105 H CA -2.106 53.956 56.048 0.023 0.000 1.219 105 H CB 2.034 31.812 29.762 0.027 0.000 1.471 105 H HN -0.105 nan 8.280 nan 0.000 0.491 106 P HA -0.121 nan 4.420 nan 0.000 0.218 106 P C 0.273 177.445 177.300 -0.214 0.000 1.148 106 P CA 1.142 64.091 63.100 -0.253 0.000 0.822 106 P CB 0.400 31.952 31.700 -0.246 0.000 0.784 107 E N -0.265 119.706 120.200 -0.382 0.000 3.167 107 E HA 0.313 4.749 4.350 0.143 0.000 0.212 107 E C 0.400 177.169 176.600 0.281 0.000 1.143 107 E CA -0.317 56.053 56.400 -0.050 0.000 1.002 107 E CB 0.327 30.008 29.700 -0.032 0.000 1.315 107 E HN 0.040 nan 8.360 nan 0.000 0.422 108 G N 1.803 110.744 108.800 0.235 0.000 2.529 108 G HA2 0.051 4.097 3.960 0.143 0.000 0.220 108 G HA3 0.051 4.097 3.960 0.143 0.000 0.220 108 G C 0.796 175.803 174.900 0.178 0.000 1.976 108 G CA 0.854 46.109 45.100 0.257 0.000 0.789 108 G HN 0.528 nan 8.290 nan 0.000 0.695 109 N N -1.765 117.036 118.700 0.168 0.000 3.006 109 N HA -0.236 4.590 4.740 0.143 0.000 0.227 109 N C -0.152 175.484 175.510 0.211 0.000 0.326 109 N CA 0.552 53.714 53.050 0.186 0.000 3.931 109 N CB -1.414 37.189 38.487 0.193 0.000 1.054 109 N HN 0.302 nan 8.380 nan 0.000 0.256 110 F N 4.591 124.570 119.950 0.048 0.000 2.447 110 F HA 0.186 4.799 4.527 0.142 0.000 0.339 110 F C 1.135 176.941 175.800 0.010 0.000 1.196 110 F CA -0.171 57.843 58.000 0.024 0.000 0.969 110 F CB -0.977 38.039 39.000 0.026 0.000 1.106 110 F HN 0.367 nan 8.300 nan 0.000 0.594 111 C N 7.238 126.461 119.300 -0.129 0.000 2.633 111 C HA 0.029 4.575 4.460 0.143 0.000 0.415 111 C C 1.943 176.743 174.990 -0.318 0.000 1.393 111 C CA -0.766 58.151 59.018 -0.170 0.000 1.700 111 C CB -1.023 26.640 27.740 -0.128 0.000 2.541 111 C HN 0.850 nan 8.230 nan 0.000 0.603 112 L N 4.661 125.754 121.223 -0.217 0.000 2.197 112 L HA -0.119 4.307 4.340 0.143 0.000 0.215 112 L C 2.313 179.055 176.870 -0.212 0.000 1.095 112 L CA 1.843 56.555 54.840 -0.214 0.000 0.764 112 L CB -0.561 41.428 42.059 -0.116 0.000 0.897 112 L HN 0.705 nan 8.230 nan 0.000 0.436 113 K N 0.016 120.310 120.400 -0.177 0.000 2.551 113 K HA 0.025 4.431 4.320 0.143 0.000 0.204 113 K C 0.662 177.173 176.600 -0.149 0.000 1.033 113 K CA -0.269 55.936 56.287 -0.137 0.000 1.187 113 K CB -0.237 32.203 32.500 -0.100 0.000 0.900 113 K HN 0.499 nan 8.250 nan 0.000 0.499 114 N N -0.201 118.361 118.700 -0.231 0.000 2.290 114 N HA -0.074 4.752 4.740 0.143 0.000 0.269 114 N C -0.101 175.353 175.510 -0.093 0.000 1.295 114 N CA 0.271 53.210 53.050 -0.185 0.000 0.932 114 N CB 0.489 38.788 38.487 -0.314 0.000 1.128 114 N HN -0.085 nan 8.380 nan 0.000 0.532 115 D N -1.844 118.546 120.400 -0.017 0.000 2.740 115 D HA 0.209 4.935 4.640 0.143 0.000 0.305 115 D C 0.316 176.676 176.300 0.101 0.000 1.583 115 D CA -0.237 53.785 54.000 0.036 0.000 0.790 115 D CB 0.004 40.835 40.800 0.052 0.000 1.187 115 D HN 0.410 nan 8.370 nan 0.000 0.447 116 L N -0.092 121.207 121.223 0.127 0.000 2.388 116 L HA 0.133 4.559 4.340 0.143 0.000 0.209 116 L C 1.773 178.767 176.870 0.206 0.000 1.061 116 L CA 1.047 56.015 54.840 0.214 0.000 0.834 116 L CB -0.096 42.171 42.059 0.347 0.000 1.029 116 L HN 0.179 nan 8.230 nan 0.000 0.473 117 S N 0.243 116.075 115.700 0.221 0.000 2.496 117 S HA -0.008 4.548 4.470 0.143 0.000 0.224 117 S C 0.793 175.447 174.600 0.090 0.000 0.996 117 S CA 0.342 58.659 58.200 0.195 0.000 0.927 117 S CB -0.101 63.254 63.200 0.258 0.000 0.774 117 S HN 0.524 nan 8.310 nan 0.000 0.524 118 M N -0.734 118.901 119.600 0.060 0.000 2.719 118 M HA 0.421 4.987 4.480 0.143 0.000 0.149 118 M C -3.502 172.809 176.300 0.018 0.000 0.965 118 M CA -1.059 54.258 55.300 0.029 0.000 0.745 118 M CB 0.261 32.874 32.600 0.021 0.000 3.178 118 M HN -0.259 nan 8.290 nan 0.000 0.333 119 P HA 0.236 nan 4.420 nan 0.000 0.263 119 P C -0.180 177.116 177.300 -0.005 0.000 1.195 119 P CA -0.068 63.040 63.100 0.014 0.000 0.762 119 P CB 0.728 32.430 31.700 0.003 0.000 0.799 120 R N 2.337 122.844 120.500 0.012 0.000 2.090 120 R HA 0.141 4.567 4.340 0.143 0.000 0.219 120 R C 1.175 177.503 176.300 0.047 0.000 1.100 120 R CA 0.760 56.876 56.100 0.026 0.000 0.991 120 R CB -0.434 29.883 30.300 0.028 0.000 0.893 120 R HN 0.757 nan 8.270 nan 0.000 0.443 121 G N 1.908 110.738 108.800 0.049 0.000 2.203 121 G HA2 -0.244 3.802 3.960 0.143 0.000 0.231 121 G HA3 -0.244 3.802 3.960 0.143 0.000 0.231 121 G C 0.124 175.205 174.900 0.301 0.000 1.058 121 G CA 0.467 45.626 45.100 0.098 0.000 0.781 121 G HN 0.518 nan 8.290 nan 0.000 0.496 122 T N -4.355 110.252 114.554 0.088 0.000 2.612 122 T HA 0.761 5.197 4.350 0.143 0.000 0.296 122 T C 0.400 174.898 174.700 -0.336 0.000 1.148 122 T CA -0.125 61.895 62.100 -0.133 0.000 1.077 122 T CB 1.327 70.164 68.868 -0.052 0.000 1.591 122 T HN 0.634 nan 8.240 nan 0.000 0.479 123 M N 0.818 120.139 119.600 -0.464 0.000 1.921 123 M HA 0.357 4.923 4.480 0.143 0.000 0.243 123 M C 1.410 177.637 176.300 -0.121 0.000 1.280 123 M CA -0.030 55.089 55.300 -0.302 0.000 0.988 123 M CB 0.058 32.534 32.600 -0.206 0.000 1.336 123 M HN 0.734 nan 8.290 nan 0.000 0.496 124 Q N -0.200 119.559 119.800 -0.068 0.000 2.444 124 Q HA -0.041 4.385 4.340 0.143 0.000 0.206 124 Q C -0.360 175.622 176.000 -0.031 0.000 0.948 124 Q CA 0.928 56.707 55.803 -0.041 0.000 0.946 124 Q CB -0.031 28.689 28.738 -0.030 0.000 1.027 124 Q HN 0.778 nan 8.270 nan 0.000 0.513 125 D N -3.281 117.101 120.400 -0.031 0.000 2.474 125 D HA 0.166 4.892 4.640 0.143 0.000 0.213 125 D C 1.006 177.296 176.300 -0.017 0.000 1.120 125 D CA 0.683 54.673 54.000 -0.017 0.000 0.836 125 D CB 0.619 41.415 40.800 -0.006 0.000 1.019 125 D HN 0.137 nan 8.370 nan 0.000 0.507 126 G N -0.109 108.674 108.800 -0.028 0.000 2.205 126 G HA2 -0.164 3.882 3.960 0.143 0.000 0.180 126 G HA3 -0.164 3.882 3.960 0.143 0.000 0.180 126 G C 0.415 175.305 174.900 -0.016 0.000 1.004 126 G CA 0.137 45.228 45.100 -0.016 0.000 0.670 126 G HN 0.773 nan 8.290 nan 0.000 0.496 127 T N -1.704 112.832 114.554 -0.030 0.000 2.937 127 T HA 0.794 5.230 4.350 0.143 0.000 0.283 127 T C 0.460 175.151 174.700 -0.015 0.000 1.012 127 T CA 0.469 62.563 62.100 -0.010 0.000 0.997 127 T CB 2.204 71.076 68.868 0.007 0.000 1.136 127 T HN 0.388 nan 8.240 nan 0.000 0.551 128 S N -0.810 114.946 115.700 0.092 0.000 2.694 128 S HA 0.652 5.208 4.470 0.143 0.000 0.278 128 S C 0.409 175.172 174.600 0.272 0.000 1.152 128 S CA -0.751 57.647 58.200 0.330 0.000 1.010 128 S CB 0.924 64.268 63.200 0.240 0.000 1.104 128 S HN 0.821 nan 8.310 nan 0.000 0.547 129 R N -0.357 120.238 120.500 0.159 0.000 2.471 129 R HA 0.299 4.725 4.340 0.143 0.000 0.340 129 R C -1.961 173.974 176.300 -0.609 0.000 0.743 129 R CA 0.124 56.064 56.100 -0.267 0.000 0.989 129 R CB 0.104 30.189 30.300 -0.358 0.000 1.631 129 R HN 0.423 nan 8.270 nan 0.000 0.541 130 F N -0.289 119.637 119.950 -0.039 0.000 2.787 130 F HA 0.373 4.985 4.527 0.142 0.000 0.340 130 F C -0.753 175.050 175.800 0.004 0.000 1.232 130 F CA -0.772 57.196 58.000 -0.054 0.000 1.051 130 F CB 2.201 41.127 39.000 -0.123 0.000 1.330 130 F HN -0.174 nan 8.300 nan 0.000 0.522 131 T N 0.708 115.389 114.554 0.211 0.000 2.840 131 T HA 0.421 4.857 4.350 0.143 0.000 0.287 131 T C -0.014 174.779 174.700 0.155 0.000 0.991 131 T CA -0.562 61.627 62.100 0.149 0.000 0.964 131 T CB 1.868 70.798 68.868 0.103 0.000 0.954 131 T HN 0.668 nan 8.240 nan 0.000 0.438 132 C N 2.210 121.617 119.300 0.178 0.000 2.576 132 C HA 0.278 4.824 4.460 0.143 0.000 0.085 132 C C 2.510 177.612 174.990 0.186 0.000 2.426 132 C CA -0.136 59.006 59.018 0.207 0.000 1.639 132 C CB -0.021 27.911 27.740 0.319 0.000 2.479 132 C HN 1.098 nan 8.230 nan 0.000 0.288 133 R N 0.199 120.829 120.500 0.217 0.000 2.133 133 R HA -0.053 4.373 4.340 0.143 0.000 0.245 133 R C 1.391 177.748 176.300 0.096 0.000 1.137 133 R CA 2.220 58.398 56.100 0.130 0.000 0.947 133 R CB -0.473 29.880 30.300 0.088 0.000 0.865 133 R HN 0.863 nan 8.270 nan 0.000 0.437 134 G N -1.764 107.100 108.800 0.107 0.000 4.449 134 G HA2 0.034 4.080 3.960 0.143 0.000 0.195 134 G HA3 0.034 4.080 3.960 0.143 0.000 0.195 134 G C -0.696 174.258 174.900 0.089 0.000 0.806 134 G CA -0.609 44.538 45.100 0.079 0.000 0.774 134 G HN 0.002 nan 8.290 nan 0.000 0.508 135 K N 2.282 122.762 120.400 0.133 0.000 2.293 135 K HA 0.426 4.832 4.320 0.143 0.000 0.267 135 K C -2.761 173.936 176.600 0.162 0.000 1.010 135 K CA -1.837 54.539 56.287 0.149 0.000 0.875 135 K CB 2.287 34.907 32.500 0.199 0.000 1.106 135 K HN -0.014 nan 8.250 nan 0.000 0.450 136 P HA 0.056 nan 4.420 nan 0.000 0.264 136 P C -0.440 176.898 177.300 0.062 0.000 1.193 136 P CA 0.162 63.317 63.100 0.091 0.000 0.763 136 P CB 0.444 32.178 31.700 0.056 0.000 0.810 137 I N 2.955 123.575 120.570 0.083 0.000 2.498 137 I HA 0.223 4.479 4.170 0.143 0.000 0.301 137 I C 1.034 177.214 176.117 0.105 0.000 0.984 137 I CA -0.792 60.507 61.300 -0.002 0.000 1.204 137 I CB 0.626 38.539 38.000 -0.145 0.000 1.362 137 I HN 0.355 nan 8.210 nan 0.000 0.471 138 H N 4.194 123.326 119.070 0.104 0.000 2.764 138 H HA 0.175 4.817 4.556 0.143 0.000 0.341 138 H C -0.363 175.127 175.328 0.271 0.000 1.072 138 H CA 0.148 56.315 56.048 0.198 0.000 1.444 138 H CB 0.368 30.188 29.762 0.096 0.000 1.458 138 H HN 0.518 nan 8.280 nan 0.000 0.572 139 H N 2.114 121.398 119.070 0.357 0.000 2.546 139 H HA 0.099 4.744 4.556 0.147 0.000 0.365 139 H C -0.527 174.983 175.328 0.303 0.000 1.220 139 H CA -0.747 55.507 56.048 0.343 0.000 1.386 139 H CB 1.029 31.020 29.762 0.383 0.000 1.510 139 H HN 0.364 nan 8.280 nan 0.000 0.591 140 F N 2.011 122.082 119.950 0.202 0.000 2.458 140 F HA 0.218 4.829 4.527 0.140 0.000 0.336 140 F C 0.439 176.294 175.800 0.091 0.000 1.114 140 F CA -1.238 56.816 58.000 0.088 0.000 0.987 140 F CB -0.182 38.830 39.000 0.020 0.000 1.130 140 F HN 0.753 nan 8.300 nan 0.000 0.458 141 L N 3.473 125.010 121.223 0.523 0.000 3.601 141 L HA -0.333 4.093 4.340 0.143 0.000 0.053 141 L C 1.137 178.078 176.870 0.118 0.000 4.292 141 L CA 1.968 56.911 54.840 0.171 0.000 0.729 141 L CB -1.589 40.379 42.059 -0.152 0.000 3.467 141 L HN 1.016 nan 8.230 nan 0.000 0.777 142 G N -2.452 106.400 108.800 0.085 0.000 4.890 142 G HA2 0.378 4.424 3.960 0.143 0.000 0.225 142 G HA3 0.378 4.424 3.960 0.143 0.000 0.225 142 G C 0.079 175.049 174.900 0.117 0.000 2.100 142 G CA 0.896 46.066 45.100 0.116 0.000 0.773 142 G HN 0.628 nan 8.290 nan 0.000 0.279 143 T N -4.229 110.398 114.554 0.122 0.000 3.434 143 T HA 0.287 4.723 4.350 0.143 0.000 0.279 143 T C 1.063 175.843 174.700 0.133 0.000 0.955 143 T CA 1.054 63.212 62.100 0.097 0.000 1.048 143 T CB 0.131 69.022 68.868 0.038 0.000 1.186 143 T HN 1.017 nan 8.240 nan 0.000 0.485 144 S N 2.516 118.279 115.700 0.104 0.000 3.509 144 S HA -0.100 4.456 4.470 0.143 0.000 0.314 144 S C 0.566 175.205 174.600 0.064 0.000 0.844 144 S CA 0.800 59.046 58.200 0.077 0.000 1.361 144 S CB -1.429 61.865 63.200 0.157 0.000 1.359 144 S HN 1.166 nan 8.310 nan 0.000 0.501 145 T N -1.049 113.505 114.554 -0.001 0.000 3.293 145 T HA 0.431 4.867 4.350 0.143 0.000 0.276 145 T C 0.344 175.341 174.700 0.494 0.000 1.003 145 T CA -0.477 61.700 62.100 0.130 0.000 0.916 145 T CB -0.351 68.578 68.868 0.101 0.000 1.134 145 T HN 0.586 nan 8.240 nan 0.000 0.530 146 F N 0.549 120.629 119.950 0.217 0.000 2.653 146 F HA 0.388 4.997 4.527 0.136 0.000 0.304 146 F C 1.417 177.499 175.800 0.470 0.000 1.092 146 F CA -0.889 57.372 58.000 0.435 0.000 1.279 146 F CB 0.686 39.774 39.000 0.147 0.000 1.044 146 F HN 0.253 nan 8.300 nan 0.000 0.564 147 S N -0.179 115.702 115.700 0.303 0.000 2.666 147 S HA 0.158 4.714 4.470 0.143 0.000 0.279 147 S C 0.925 175.365 174.600 -0.266 0.000 1.149 147 S CA -0.277 57.975 58.200 0.088 0.000 1.020 147 S CB 1.683 64.937 63.200 0.089 0.000 1.127 147 S HN 0.249 nan 8.310 nan 0.000 0.537 148 Q N -1.280 118.381 119.800 -0.231 0.000 2.378 148 Q HA 0.301 4.727 4.340 0.143 0.000 0.216 148 Q C -1.120 174.466 176.000 -0.689 0.000 0.892 148 Q CA 0.399 55.891 55.803 -0.518 0.000 0.931 148 Q CB 0.429 29.074 28.738 -0.155 0.000 1.086 148 Q HN 0.608 nan 8.270 nan 0.000 0.528 149 Y N -2.191 117.998 120.300 -0.185 0.000 2.615 149 Y HA 0.556 5.189 4.550 0.138 0.000 0.341 149 Y C -0.322 175.604 175.900 0.043 0.000 1.089 149 Y CA -0.907 57.136 58.100 -0.096 0.000 1.049 149 Y CB 2.596 41.022 38.460 -0.056 0.000 1.296 149 Y HN -0.346 nan 8.280 nan 0.000 0.470 150 T N 0.651 115.312 114.554 0.177 0.000 2.840 150 T HA 0.598 5.034 4.350 0.143 0.000 0.317 150 T C -2.194 172.499 174.700 -0.011 0.000 1.401 150 T CA -0.578 61.620 62.100 0.163 0.000 1.028 150 T CB 1.315 70.304 68.868 0.201 0.000 1.317 150 T HN 0.334 nan 8.240 nan 0.000 0.495 151 V N 3.743 123.567 119.914 -0.151 0.000 2.380 151 V HA 0.578 4.784 4.120 0.143 0.000 0.286 151 V C 0.278 176.383 176.094 0.017 0.000 1.015 151 V CA -0.728 61.517 62.300 -0.092 0.000 0.834 151 V CB 1.082 32.810 31.823 -0.160 0.000 1.009 151 V HN 0.769 nan 8.190 nan 0.000 0.428 152 V N 1.316 121.256 119.914 0.043 0.000 2.834 152 V HA 0.663 4.869 4.120 0.143 0.000 0.313 152 V C 0.179 176.302 176.094 0.047 0.000 1.060 152 V CA -0.260 62.082 62.300 0.069 0.000 0.989 152 V CB 1.857 33.711 31.823 0.053 0.000 1.041 152 V HN 0.705 nan 8.190 nan 0.000 0.459 153 D N 0.852 121.277 120.400 0.042 0.000 2.228 153 D HA 0.148 4.874 4.640 0.143 0.000 0.259 153 D C 1.147 177.465 176.300 0.031 0.000 1.249 153 D CA 0.697 54.717 54.000 0.033 0.000 0.997 153 D CB 0.431 41.237 40.800 0.011 0.000 1.151 153 D HN 0.900 nan 8.370 nan 0.000 0.536 154 E N -0.480 119.737 120.200 0.029 0.000 2.244 154 E HA -0.004 4.432 4.350 0.143 0.000 0.196 154 E C 1.921 178.519 176.600 -0.003 0.000 0.939 154 E CA 0.085 56.501 56.400 0.027 0.000 0.884 154 E CB 0.081 29.816 29.700 0.060 0.000 0.850 154 E HN 0.536 nan 8.360 nan 0.000 0.481 155 I N -0.238 120.317 120.570 -0.025 0.000 3.241 155 I HA -0.013 4.243 4.170 0.143 0.000 0.280 155 I C 0.827 176.922 176.117 -0.037 0.000 1.320 155 I CA 0.752 62.029 61.300 -0.037 0.000 1.413 155 I CB 0.034 38.001 38.000 -0.055 0.000 1.060 155 I HN -0.046 nan 8.210 nan 0.000 0.500 156 S N 0.194 115.877 115.700 -0.028 0.000 2.835 156 S HA 0.444 5.000 4.470 0.143 0.000 0.248 156 S C -0.235 174.349 174.600 -0.027 0.000 1.070 156 S CA -0.512 57.663 58.200 -0.042 0.000 1.090 156 S CB 0.368 63.542 63.200 -0.044 0.000 0.978 156 S HN 0.190 nan 8.310 nan 0.000 0.510 157 V N 1.539 121.444 119.914 -0.015 0.000 2.447 157 V HA 0.832 5.038 4.120 0.143 0.000 0.292 157 V C -0.354 175.739 176.094 -0.003 0.000 1.021 157 V CA -0.443 61.854 62.300 -0.005 0.000 0.850 157 V CB 0.855 32.680 31.823 0.004 0.000 1.005 157 V HN 0.677 nan 8.190 nan 0.000 0.426 158 A N 6.368 129.188 122.820 -0.001 0.000 2.306 158 A HA 0.725 5.131 4.320 0.143 0.000 0.314 158 A C -0.263 177.326 177.584 0.007 0.000 1.164 158 A CA -0.641 51.401 52.037 0.007 0.000 0.822 158 A CB 1.013 20.023 19.000 0.016 0.000 1.130 158 A HN 0.788 nan 8.150 nan 0.000 0.496 159 K N 3.644 124.049 120.400 0.008 0.000 2.307 159 K HA 0.434 4.840 4.320 0.143 0.000 0.263 159 K C -0.210 176.394 176.600 0.007 0.000 0.973 159 K CA -0.502 55.789 56.287 0.006 0.000 0.846 159 K CB 0.665 33.169 32.500 0.007 0.000 1.100 159 K HN 0.778 nan 8.250 nan 0.000 0.438 160 I N 0.860 121.433 120.570 0.004 0.000 4.771 160 I HA 0.242 4.498 4.170 0.143 0.000 0.197 160 I C 0.939 177.059 176.117 0.005 0.000 1.440 160 I CA -0.110 61.193 61.300 0.005 0.000 1.385 160 I CB -0.041 37.959 38.000 0.000 0.000 1.556 160 I HN 0.646 nan 8.210 nan 0.000 0.583 161 D N 0.614 121.017 120.400 0.006 0.000 2.087 161 D HA 0.052 4.778 4.640 0.143 0.000 0.218 161 D C 1.034 177.337 176.300 0.005 0.000 0.982 161 D CA 2.874 56.878 54.000 0.008 0.000 0.900 161 D CB 0.268 41.076 40.800 0.013 0.000 1.072 161 D HN 0.759 nan 8.370 nan 0.000 0.459 162 A N -1.953 120.870 122.820 0.005 0.000 3.192 162 A HA 0.196 4.602 4.320 0.143 0.000 0.202 162 A C 0.650 178.236 177.584 0.003 0.000 2.533 162 A CA 0.957 52.995 52.037 0.002 0.000 1.618 162 A CB -1.197 17.803 19.000 0.001 0.000 0.270 162 A HN 0.492 nan 8.150 nan 0.000 0.555 163 A N 0.203 123.028 122.820 0.007 0.000 2.624 163 A HA 0.624 5.030 4.320 0.143 0.000 0.287 163 A C 0.479 178.077 177.584 0.022 0.000 1.087 163 A CA 0.931 52.974 52.037 0.010 0.000 0.964 163 A CB -0.115 18.888 19.000 0.005 0.000 1.231 163 A HN 0.950 nan 8.150 nan 0.000 0.551 164 S N 2.813 118.527 115.700 0.023 0.000 2.499 164 S HA 0.443 4.999 4.470 0.143 0.000 0.275 164 S C -2.732 171.888 174.600 0.033 0.000 1.257 164 S CA -1.004 57.218 58.200 0.037 0.000 1.050 164 S CB 0.525 63.732 63.200 0.012 0.000 0.937 164 S HN 0.280 nan 8.310 nan 0.000 0.490 165 P HA 0.117 nan 4.420 nan 0.000 0.263 165 P C 0.147 177.437 177.300 -0.018 0.000 1.276 165 P CA 0.049 63.182 63.100 0.055 0.000 0.986 165 P CB -0.093 31.705 31.700 0.162 0.000 1.105 166 L N 1.589 122.804 121.223 -0.014 0.000 2.554 166 L HA 0.028 4.454 4.340 0.143 0.000 0.226 166 L C 1.938 178.798 176.870 -0.017 0.000 1.137 166 L CA 0.753 55.577 54.840 -0.027 0.000 0.863 166 L CB -0.414 41.639 42.059 -0.009 0.000 0.985 166 L HN 0.330 nan 8.230 nan 0.000 0.451 167 E N 0.123 120.319 120.200 -0.006 0.000 2.442 167 E HA -0.094 4.342 4.350 0.143 0.000 0.195 167 E C 1.408 178.000 176.600 -0.013 0.000 1.030 167 E CA 0.365 56.766 56.400 0.002 0.000 0.869 167 E CB 0.530 30.238 29.700 0.013 0.000 0.857 167 E HN 0.315 nan 8.360 nan 0.000 0.505 168 K N -0.494 119.880 120.400 -0.043 0.000 2.409 168 K HA 0.118 4.524 4.320 0.143 0.000 0.237 168 K C 1.102 177.551 176.600 -0.252 0.000 1.083 168 K CA 0.059 56.286 56.287 -0.100 0.000 0.914 168 K CB -0.348 32.118 32.500 -0.057 0.000 1.300 168 K HN -0.185 nan 8.250 nan 0.000 0.454 169 V N 2.565 122.232 119.914 -0.411 0.000 3.354 169 V HA -0.175 4.031 4.120 0.143 0.000 0.271 169 V C 1.103 177.065 176.094 -0.220 0.000 1.242 169 V CA 1.382 63.383 62.300 -0.499 0.000 1.230 169 V CB -1.358 30.200 31.823 -0.441 0.000 1.000 169 V HN 0.652 nan 8.190 nan 0.000 0.519 170 C N -2.200 117.018 119.300 -0.136 0.000 2.926 170 C HA 0.299 4.844 4.460 0.143 0.000 0.272 170 C C 1.646 176.629 174.990 -0.012 0.000 1.249 170 C CA -0.306 58.685 59.018 -0.046 0.000 1.691 170 C CB -0.465 27.266 27.740 -0.016 0.000 1.983 170 C HN 0.373 nan 8.230 nan 0.000 0.615 171 L N 1.084 122.284 121.223 -0.038 0.000 2.627 171 L HA 0.392 4.818 4.340 0.143 0.000 0.233 171 L C 1.668 178.595 176.870 0.097 0.000 1.144 171 L CA 0.924 55.777 54.840 0.021 0.000 0.892 171 L CB -0.793 41.255 42.059 -0.018 0.000 1.039 171 L HN 0.435 nan 8.230 nan 0.000 0.442 172 I N -1.790 118.823 120.570 0.071 0.000 4.035 172 I HA 0.080 4.336 4.170 0.143 0.000 0.321 172 I C 1.879 178.135 176.117 0.232 0.000 1.289 172 I CA 0.351 61.730 61.300 0.132 0.000 1.236 172 I CB 0.190 38.213 38.000 0.038 0.000 1.076 172 I HN 0.249 nan 8.210 nan 0.000 0.418 173 G N -0.566 108.355 108.800 0.202 0.000 3.124 173 G HA2 0.049 4.095 3.960 0.143 0.000 0.212 173 G HA3 0.049 4.095 3.960 0.143 0.000 0.212 173 G C 0.477 175.609 174.900 0.387 0.000 1.181 173 G CA 0.563 45.804 45.100 0.234 0.000 0.803 173 G HN 0.472 nan 8.290 nan 0.000 0.529 174 C N -3.389 116.215 119.300 0.507 0.000 3.444 174 C HA 0.224 4.770 4.460 0.143 0.000 0.135 174 C C 2.760 178.001 174.990 0.418 0.000 3.009 174 C CA 1.115 60.525 59.018 0.652 0.000 0.847 174 C CB -0.751 27.271 27.740 0.469 0.000 2.099 174 C HN 0.645 nan 8.230 nan 0.000 0.605 175 G N 1.330 110.284 108.800 0.257 0.000 3.364 175 G HA2 -0.448 3.598 3.960 0.143 0.000 0.282 175 G HA3 -0.448 3.598 3.960 0.143 0.000 0.282 175 G C 1.126 176.143 174.900 0.196 0.000 1.007 175 G CA 2.243 47.453 45.100 0.184 0.000 0.817 175 G HN 0.974 nan 8.290 nan 0.000 1.152 176 F N 2.499 122.461 119.950 0.020 0.000 2.000 176 F HA -0.070 4.542 4.527 0.143 0.000 0.295 176 F C 2.787 178.560 175.800 -0.046 0.000 1.159 176 F CA 2.575 60.537 58.000 -0.063 0.000 1.171 176 F CB -0.475 38.403 39.000 -0.203 0.000 0.971 176 F HN 0.266 nan 8.300 nan 0.000 0.479 177 S N -0.749 114.820 115.700 -0.218 0.000 3.110 177 S HA -0.003 4.552 4.470 0.143 0.000 0.253 177 S C 0.876 175.357 174.600 -0.197 0.000 1.074 177 S CA 0.466 58.424 58.200 -0.403 0.000 1.201 177 S CB -1.129 61.758 63.200 -0.521 0.000 0.889 177 S HN 0.701 nan 8.310 nan 0.000 0.490 178 T N -4.027 110.507 114.554 -0.034 0.000 2.980 178 T HA 0.328 4.764 4.350 0.143 0.000 0.252 178 T C 1.661 176.363 174.700 0.003 0.000 0.962 178 T CA 0.538 62.685 62.100 0.078 0.000 0.932 178 T CB -0.341 68.719 68.868 0.319 0.000 1.188 178 T HN 0.369 nan 8.240 nan 0.000 0.500 179 G N -0.478 108.297 108.800 -0.042 0.000 2.603 179 G HA2 0.096 4.142 3.960 0.143 0.000 0.214 179 G HA3 0.096 4.142 3.960 0.143 0.000 0.214 179 G C 1.122 175.896 174.900 -0.210 0.000 1.140 179 G CA 0.285 45.325 45.100 -0.099 0.000 0.800 179 G HN 0.513 nan 8.290 nan 0.000 0.533 180 Y N 1.333 121.370 120.300 -0.438 0.000 2.176 180 Y HA 0.134 4.770 4.550 0.143 0.000 0.291 180 Y C 2.736 178.440 175.900 -0.326 0.000 1.122 180 Y CA 1.387 59.156 58.100 -0.552 0.000 1.128 180 Y CB -0.032 37.758 38.460 -1.117 0.000 1.005 180 Y HN 0.126 nan 8.280 nan 0.000 0.509 181 G N -1.293 107.442 108.800 -0.107 0.000 2.509 181 G HA2 -0.159 3.887 3.960 0.143 0.000 0.218 181 G HA3 -0.159 3.887 3.960 0.143 0.000 0.218 181 G C 1.678 176.316 174.900 -0.437 0.000 1.124 181 G CA 0.907 45.754 45.100 -0.421 0.000 0.776 181 G HN 0.398 nan 8.290 nan 0.000 0.547 182 S N 0.668 116.201 115.700 -0.279 0.000 2.357 182 S HA 0.079 4.634 4.470 0.143 0.000 0.221 182 S C 2.747 177.284 174.600 -0.105 0.000 1.031 182 S CA 1.008 59.124 58.200 -0.140 0.000 0.982 182 S CB -0.213 62.931 63.200 -0.094 0.000 0.853 182 S HN 0.514 nan 8.310 nan 0.000 0.458 183 A N 0.053 122.649 122.820 -0.373 0.000 2.014 183 A HA 0.128 4.534 4.320 0.143 0.000 0.218 183 A C 1.890 179.286 177.584 -0.313 0.000 1.163 183 A CA 0.964 52.734 52.037 -0.445 0.000 0.652 183 A CB -0.113 18.503 19.000 -0.641 0.000 0.808 183 A HN 0.363 nan 8.150 nan 0.000 0.449 184 V N -1.775 117.919 119.914 -0.367 0.000 3.556 184 V HA 0.159 4.365 4.120 0.143 0.000 0.287 184 V C 1.759 177.707 176.094 -0.242 0.000 1.422 184 V CA 0.824 62.929 62.300 -0.325 0.000 1.038 184 V CB 0.354 31.910 31.823 -0.444 0.000 0.850 184 V HN 0.481 nan 8.190 nan 0.000 0.437 185 K N -0.920 119.321 120.400 -0.266 0.000 2.418 185 K HA 0.174 4.580 4.320 0.143 0.000 0.208 185 K C 1.711 178.225 176.600 -0.143 0.000 1.261 185 K CA 0.760 56.897 56.287 -0.251 0.000 0.874 185 K CB 0.931 33.141 32.500 -0.483 0.000 1.451 185 K HN 0.161 nan 8.250 nan 0.000 0.466 186 V N 1.314 121.154 119.914 -0.125 0.000 2.591 186 V HA -0.064 4.142 4.120 0.143 0.000 0.249 186 V C 2.038 178.170 176.094 0.063 0.000 1.053 186 V CA 1.961 64.244 62.300 -0.028 0.000 1.068 186 V CB 0.218 32.032 31.823 -0.017 0.000 0.689 186 V HN 0.373 nan 8.190 nan 0.000 0.462 187 A N -1.874 121.021 122.820 0.124 0.000 1.938 187 A HA 0.193 4.599 4.320 0.143 0.000 0.207 187 A C 1.290 178.976 177.584 0.169 0.000 1.292 187 A CA 0.761 52.931 52.037 0.221 0.000 0.700 187 A CB 0.199 19.437 19.000 0.397 0.000 0.947 187 A HN 0.323 nan 8.150 nan 0.000 0.476 188 K N -0.872 119.516 120.400 -0.021 0.000 3.368 188 K HA -0.100 4.306 4.320 0.143 0.000 0.287 188 K C -0.370 176.041 176.600 -0.314 0.000 1.316 188 K CA 0.513 56.738 56.287 -0.102 0.000 0.841 188 K CB -2.466 30.051 32.500 0.028 0.000 1.492 188 K HN 0.375 nan 8.250 nan 0.000 0.511 189 V N 2.092 121.571 119.914 -0.724 0.000 3.067 189 V HA -0.222 3.984 4.120 0.143 0.000 0.285 189 V C 1.389 177.225 176.094 -0.430 0.000 1.308 189 V CA 1.786 63.459 62.300 -1.045 0.000 1.374 189 V CB -0.458 31.038 31.823 -0.545 0.000 0.808 189 V HN 0.459 nan 8.190 nan 0.000 0.448 190 T N 3.015 117.435 114.554 -0.224 0.000 2.884 190 T HA 0.322 4.757 4.350 0.143 0.000 0.298 190 T C 0.133 174.849 174.700 0.027 0.000 0.998 190 T CA -0.607 61.524 62.100 0.052 0.000 1.124 190 T CB 1.061 70.079 68.868 0.249 0.000 0.931 190 T HN 0.877 nan 8.240 nan 0.000 0.531 191 Q N 2.343 122.153 119.800 0.017 0.000 2.282 191 Q HA 0.361 4.787 4.340 0.143 0.000 0.276 191 Q C 1.029 177.051 176.000 0.037 0.000 1.198 191 Q CA 0.899 56.711 55.803 0.014 0.000 0.943 191 Q CB -0.949 27.795 28.738 0.011 0.000 1.275 191 Q HN 1.321 nan 8.270 nan 0.000 0.424 192 G N 2.669 111.495 108.800 0.042 0.000 2.155 192 G HA2 -0.175 3.871 3.960 0.143 0.000 0.135 192 G HA3 -0.175 3.871 3.960 0.143 0.000 0.135 192 G C -0.209 174.741 174.900 0.084 0.000 1.023 192 G CA -0.079 45.053 45.100 0.053 0.000 0.688 192 G HN 0.789 nan 8.290 nan 0.000 0.499 193 S N -0.771 114.998 115.700 0.115 0.000 2.719 193 S HA 0.836 5.392 4.470 0.143 0.000 0.285 193 S C -0.029 174.666 174.600 0.159 0.000 1.137 193 S CA -0.366 57.944 58.200 0.183 0.000 1.012 193 S CB 1.863 65.270 63.200 0.344 0.000 1.134 193 S HN 0.435 nan 8.310 nan 0.000 0.544 194 T N 1.035 115.702 114.554 0.189 0.000 2.788 194 T HA 0.505 4.941 4.350 0.143 0.000 0.296 194 T C -0.766 174.057 174.700 0.205 0.000 1.009 194 T CA -0.404 61.784 62.100 0.148 0.000 0.949 194 T CB -0.145 68.779 68.868 0.093 0.000 0.946 194 T HN 0.683 nan 8.240 nan 0.000 0.453 195 C N 3.273 122.692 119.300 0.197 0.000 2.351 195 C HA 0.899 5.445 4.460 0.143 0.000 0.326 195 C C 0.628 175.736 174.990 0.198 0.000 1.272 195 C CA -0.921 58.255 59.018 0.263 0.000 1.650 195 C CB 0.064 27.963 27.740 0.266 0.000 2.257 195 C HN 0.992 nan 8.230 nan 0.000 0.505 196 A N 2.868 125.835 122.820 0.245 0.000 2.318 196 A HA 0.772 5.178 4.320 0.143 0.000 0.317 196 A C -0.886 176.902 177.584 0.341 0.000 1.159 196 A CA -0.290 51.867 52.037 0.200 0.000 0.799 196 A CB 0.736 19.851 19.000 0.192 0.000 1.194 196 A HN 0.745 nan 8.150 nan 0.000 0.479 197 V N 3.416 123.468 119.914 0.230 0.000 2.325 197 V HA 0.296 4.501 4.120 0.143 0.000 0.280 197 V C -0.814 175.412 176.094 0.221 0.000 1.016 197 V CA -0.241 62.238 62.300 0.299 0.000 0.818 197 V CB 0.321 32.248 31.823 0.173 0.000 1.019 197 V HN 0.749 nan 8.190 nan 0.000 0.434 198 F N 3.142 123.180 119.950 0.147 0.000 2.472 198 F HA 0.584 5.196 4.527 0.143 0.000 0.364 198 F C 1.143 177.019 175.800 0.127 0.000 1.090 198 F CA 0.690 58.766 58.000 0.127 0.000 1.188 198 F CB 1.128 40.198 39.000 0.117 0.000 1.105 198 F HN 0.752 nan 8.300 nan 0.000 0.536 199 G N 4.544 113.492 108.800 0.246 0.000 3.409 199 G HA2 -0.180 3.866 3.960 0.143 0.000 0.686 199 G HA3 -0.180 3.866 3.960 0.143 0.000 0.686 199 G C -0.752 174.242 174.900 0.156 0.000 1.017 199 G CA -1.046 44.169 45.100 0.191 0.000 0.854 199 G HN 0.726 nan 8.290 nan 0.000 0.508 200 L N 2.804 124.114 121.223 0.145 0.000 3.108 200 L HA 0.448 4.874 4.340 0.143 0.000 0.251 200 L C 1.618 178.553 176.870 0.109 0.000 1.315 200 L CA 0.130 55.051 54.840 0.135 0.000 1.048 200 L CB 0.049 42.218 42.059 0.185 0.000 1.432 200 L HN 0.759 nan 8.230 nan 0.000 0.543 201 G N -0.762 108.096 108.800 0.096 0.000 2.509 201 G HA2 0.366 4.412 3.960 0.143 0.000 0.269 201 G HA3 0.366 4.412 3.960 0.143 0.000 0.269 201 G C 1.020 175.965 174.900 0.075 0.000 1.416 201 G CA 0.220 45.365 45.100 0.075 0.000 1.052 201 G HN 0.239 nan 8.290 nan 0.000 0.542 202 G N -1.065 107.773 108.800 0.064 0.000 2.514 202 G HA2 -0.198 3.848 3.960 0.143 0.000 0.217 202 G HA3 -0.198 3.848 3.960 0.143 0.000 0.217 202 G C 1.609 176.562 174.900 0.088 0.000 1.198 202 G CA 1.611 46.753 45.100 0.071 0.000 0.780 202 G HN 0.469 nan 8.290 nan 0.000 0.565 203 V N 1.181 121.145 119.914 0.083 0.000 2.809 203 V HA 0.075 4.280 4.120 0.143 0.000 0.256 203 V C 2.716 178.844 176.094 0.057 0.000 1.080 203 V CA 1.537 63.886 62.300 0.082 0.000 1.102 203 V CB -0.283 31.595 31.823 0.092 0.000 0.705 203 V HN 0.463 nan 8.190 nan 0.000 0.475 204 G N -1.331 107.511 108.800 0.069 0.000 3.141 204 G HA2 0.178 4.224 3.960 0.143 0.000 0.218 204 G HA3 0.178 4.224 3.960 0.143 0.000 0.218 204 G C 1.148 176.080 174.900 0.054 0.000 1.170 204 G CA -0.016 45.122 45.100 0.063 0.000 0.769 204 G HN 0.463 nan 8.290 nan 0.000 0.546 205 L N -0.451 120.810 121.223 0.063 0.000 2.609 205 L HA 0.119 4.545 4.340 0.143 0.000 0.230 205 L C 2.537 179.456 176.870 0.082 0.000 1.064 205 L CA 0.290 55.175 54.840 0.075 0.000 0.873 205 L CB 0.328 42.445 42.059 0.097 0.000 1.139 205 L HN 0.106 nan 8.230 nan 0.000 0.490 206 S N -0.552 115.198 115.700 0.084 0.000 2.436 206 S HA -0.072 4.484 4.470 0.143 0.000 0.228 206 S C 1.789 176.357 174.600 -0.053 0.000 1.014 206 S CA 0.550 58.803 58.200 0.088 0.000 0.950 206 S CB 0.164 63.403 63.200 0.064 0.000 0.784 206 S HN 0.120 nan 8.310 nan 0.000 0.504 207 V N 2.231 122.074 119.914 -0.119 0.000 2.871 207 V HA 0.091 4.297 4.120 0.143 0.000 0.256 207 V C 1.832 177.740 176.094 -0.310 0.000 1.082 207 V CA 1.076 63.192 62.300 -0.307 0.000 1.105 207 V CB -0.360 31.259 31.823 -0.340 0.000 0.713 207 V HN 0.648 nan 8.190 nan 0.000 0.473 208 I N -1.016 119.475 120.570 -0.132 0.000 3.645 208 I HA 0.014 4.270 4.170 0.143 0.000 0.300 208 I C 1.825 177.923 176.117 -0.031 0.000 1.260 208 I CA 0.868 62.123 61.300 -0.075 0.000 1.365 208 I CB 0.134 38.130 38.000 -0.008 0.000 1.077 208 I HN 0.339 nan 8.210 nan 0.000 0.439 209 M N -1.068 118.536 119.600 0.007 0.000 2.383 209 M HA 0.517 5.083 4.480 0.143 0.000 0.247 209 M C 1.339 177.686 176.300 0.079 0.000 1.117 209 M CA 0.530 55.885 55.300 0.092 0.000 0.995 209 M CB 0.245 32.962 32.600 0.195 0.000 1.480 209 M HN 0.060 nan 8.290 nan 0.000 0.485 210 G N 0.053 108.784 108.800 -0.116 0.000 2.673 210 G HA2 0.025 4.071 3.960 0.143 0.000 0.208 210 G HA3 0.025 4.071 3.960 0.143 0.000 0.208 210 G C 1.111 175.832 174.900 -0.299 0.000 1.128 210 G CA 0.279 45.157 45.100 -0.370 0.000 0.805 210 G HN 0.528 nan 8.290 nan 0.000 0.526 211 C N 0.526 119.685 119.300 -0.234 0.000 2.466 211 C HA 0.166 4.712 4.460 0.143 0.000 0.278 211 C C 2.581 177.517 174.990 -0.090 0.000 1.288 211 C CA 0.662 59.577 59.018 -0.171 0.000 1.722 211 C CB -0.210 27.461 27.740 -0.115 0.000 2.017 211 C HN 0.330 nan 8.230 nan 0.000 0.488 212 K N 0.989 121.359 120.400 -0.049 0.000 2.362 212 K HA -0.026 4.380 4.320 0.143 0.000 0.200 212 K C 1.887 178.494 176.600 0.011 0.000 1.046 212 K CA 1.201 57.487 56.287 -0.002 0.000 0.952 212 K CB -0.085 32.432 32.500 0.028 0.000 0.753 212 K HN 0.503 nan 8.250 nan 0.000 0.466 213 A N 0.177 122.995 122.820 -0.003 0.000 2.014 213 A HA 0.174 4.580 4.320 0.143 0.000 0.210 213 A C 2.034 179.604 177.584 -0.022 0.000 1.188 213 A CA 0.839 52.889 52.037 0.022 0.000 0.731 213 A CB -0.084 18.958 19.000 0.070 0.000 0.858 213 A HN 0.247 nan 8.150 nan 0.000 0.464 214 A N -1.364 121.407 122.820 -0.082 0.000 2.216 214 A HA 0.367 4.772 4.320 0.143 0.000 0.214 214 A C 1.858 179.406 177.584 -0.060 0.000 1.160 214 A CA 1.728 53.703 52.037 -0.103 0.000 0.725 214 A CB -0.765 18.127 19.000 -0.179 0.000 0.784 214 A HN 1.773 nan 8.150 nan 0.000 0.472 215 G N -1.460 107.321 108.800 -0.032 0.000 3.597 215 G HA2 0.242 4.288 3.960 0.143 0.000 0.202 215 G HA3 0.242 4.288 3.960 0.143 0.000 0.202 215 G C 0.821 175.721 174.900 -0.000 0.000 1.702 215 G CA 0.711 45.807 45.100 -0.007 0.000 1.354 215 G HN 2.035 nan 8.290 nan 0.000 0.609 216 A N 0.184 123.002 122.820 -0.003 0.000 1.471 216 A HA 0.299 4.705 4.320 0.143 0.000 0.276 216 A C 1.801 179.403 177.584 0.030 0.000 1.128 216 A CA 1.887 53.935 52.037 0.019 0.000 1.196 216 A CB -1.004 17.998 19.000 0.004 0.000 0.891 216 A HN 2.496 nan 8.150 nan 0.000 0.172 217 A N 3.058 125.904 122.820 0.043 0.000 2.016 217 A HA 0.320 4.726 4.320 0.143 0.000 0.217 217 A C 1.283 178.889 177.584 0.037 0.000 1.162 217 A CA 1.936 53.995 52.037 0.038 0.000 0.662 217 A CB 0.062 19.087 19.000 0.041 0.000 0.812 217 A HN 1.162 nan 8.150 nan 0.000 0.450 218 R N -1.699 118.829 120.500 0.047 0.000 2.808 218 R HA 0.774 5.200 4.340 0.143 0.000 0.272 218 R C -1.903 174.428 176.300 0.051 0.000 0.995 218 R CA -0.507 55.618 56.100 0.042 0.000 0.917 218 R CB 1.379 31.706 30.300 0.044 0.000 1.217 218 R HN 0.166 nan 8.270 nan 0.000 0.471 219 I N 5.139 125.730 120.570 0.036 0.000 2.710 219 I HA 0.261 4.517 4.170 0.143 0.000 0.283 219 I C -0.785 175.336 176.117 0.007 0.000 1.355 219 I CA -0.465 60.859 61.300 0.040 0.000 1.094 219 I CB 1.536 39.555 38.000 0.032 0.000 1.365 219 I HN 0.484 nan 8.210 nan 0.000 0.435 220 I N 3.736 124.307 120.570 0.002 0.000 2.793 220 I HA 0.790 5.046 4.170 0.143 0.000 0.313 220 I C 0.576 176.647 176.117 -0.076 0.000 0.998 220 I CA -0.767 60.498 61.300 -0.058 0.000 1.140 220 I CB 1.916 39.878 38.000 -0.064 0.000 1.327 220 I HN 0.612 nan 8.210 nan 0.000 0.491 221 G N 2.121 110.829 108.800 -0.154 0.000 2.707 221 G HA2 0.575 4.621 3.960 0.143 0.000 0.299 221 G HA3 0.575 4.621 3.960 0.143 0.000 0.299 221 G C -1.307 173.475 174.900 -0.197 0.000 1.442 221 G CA -0.302 44.721 45.100 -0.130 0.000 1.009 221 G HN 0.336 nan 8.290 nan 0.000 0.515 222 V N 2.481 122.290 119.914 -0.175 0.000 2.357 222 V HA 0.592 4.798 4.120 0.143 0.000 0.284 222 V C -0.853 175.272 176.094 0.053 0.000 1.018 222 V CA -0.766 61.432 62.300 -0.171 0.000 0.841 222 V CB 1.453 32.925 31.823 -0.585 0.000 0.991 222 V HN 0.717 nan 8.190 nan 0.000 0.437 223 D N 2.906 123.459 120.400 0.255 0.000 2.753 223 D HA 0.412 5.138 4.640 0.143 0.000 0.224 223 D C 0.362 176.795 176.300 0.221 0.000 1.213 223 D CA -0.505 53.651 54.000 0.260 0.000 0.833 223 D CB 2.731 43.714 40.800 0.306 0.000 1.607 223 D HN 0.530 nan 8.370 nan 0.000 0.463 224 I N -0.034 120.604 120.570 0.112 0.000 3.812 224 I HA 0.304 4.560 4.170 0.143 0.000 0.320 224 I C 0.274 176.373 176.117 -0.029 0.000 1.276 224 I CA -0.058 61.282 61.300 0.066 0.000 1.164 224 I CB -0.114 37.929 38.000 0.073 0.000 1.009 224 I HN 0.078 nan 8.210 nan 0.000 0.431 225 N N 2.251 120.890 118.700 -0.103 0.000 2.898 225 N HA 0.132 4.958 4.740 0.143 0.000 0.245 225 N C 0.879 176.062 175.510 -0.544 0.000 1.185 225 N CA -0.360 52.566 53.050 -0.208 0.000 0.879 225 N CB 0.666 39.085 38.487 -0.112 0.000 1.157 225 N HN 0.212 nan 8.380 nan 0.000 0.503 226 K N 0.719 120.695 120.400 -0.708 0.000 2.362 226 K HA -0.129 4.277 4.320 0.143 0.000 0.202 226 K C 0.671 176.742 176.600 -0.881 0.000 1.045 226 K CA 1.257 56.724 56.287 -1.367 0.000 0.936 226 K CB 0.123 32.275 32.500 -0.579 0.000 0.747 226 K HN 0.290 nan 8.250 nan 0.000 0.467 227 D N 1.026 121.155 120.400 -0.452 0.000 2.263 227 D HA -0.078 4.648 4.640 0.143 0.000 0.208 227 D C 1.183 177.387 176.300 -0.160 0.000 0.971 227 D CA 0.873 54.739 54.000 -0.222 0.000 0.867 227 D CB 0.117 40.839 40.800 -0.129 0.000 0.929 227 D HN 0.313 nan 8.370 nan 0.000 0.492 228 K N -0.340 119.931 120.400 -0.216 0.000 2.400 228 K HA 0.016 4.422 4.320 0.143 0.000 0.194 228 K C 1.396 178.114 176.600 0.197 0.000 1.033 228 K CA 0.011 56.299 56.287 0.002 0.000 1.021 228 K CB 0.055 32.587 32.500 0.054 0.000 0.808 228 K HN 0.160 nan 8.250 nan 0.000 0.505 229 F N 1.667 121.630 119.950 0.021 0.000 2.250 229 F HA -0.113 4.500 4.527 0.143 0.000 0.301 229 F C 2.363 178.175 175.800 0.020 0.000 1.077 229 F CA 0.415 58.426 58.000 0.019 0.000 1.348 229 F CB -1.037 37.971 39.000 0.014 0.000 1.040 229 F HN 0.008 nan 8.300 nan 0.000 0.509 230 A N -0.148 122.799 122.820 0.211 0.000 1.850 230 A HA -0.134 4.272 4.320 0.143 0.000 0.212 230 A C 2.198 179.839 177.584 0.096 0.000 1.208 230 A CA 1.077 53.187 52.037 0.122 0.000 0.609 230 A CB -0.633 18.416 19.000 0.082 0.000 0.860 230 A HN 0.187 nan 8.150 nan 0.000 0.448 231 K N -0.242 120.212 120.400 0.090 0.000 2.442 231 K HA -0.034 4.372 4.320 0.143 0.000 0.199 231 K C 1.695 178.346 176.600 0.085 0.000 1.044 231 K CA 0.926 57.259 56.287 0.077 0.000 0.941 231 K CB -0.193 32.351 32.500 0.073 0.000 0.759 231 K HN 0.491 nan 8.250 nan 0.000 0.472 232 A N 0.821 123.703 122.820 0.102 0.000 1.896 232 A HA -0.026 4.380 4.320 0.143 0.000 0.213 232 A C 1.577 179.202 177.584 0.068 0.000 1.306 232 A CA 0.696 52.791 52.037 0.096 0.000 0.626 232 A CB -0.223 18.856 19.000 0.131 0.000 0.994 232 A HN 0.103 nan 8.150 nan 0.000 0.475 233 K N 0.147 120.586 120.400 0.064 0.000 2.173 233 K HA -0.220 4.186 4.320 0.143 0.000 0.207 233 K C 1.836 178.462 176.600 0.044 0.000 1.046 233 K CA 1.509 57.820 56.287 0.040 0.000 0.929 233 K CB -0.206 32.318 32.500 0.040 0.000 0.720 233 K HN 0.660 nan 8.250 nan 0.000 0.453 234 E N 1.216 121.448 120.200 0.054 0.000 2.268 234 E HA -0.123 4.313 4.350 0.143 0.000 0.195 234 E C 1.651 178.283 176.600 0.054 0.000 0.995 234 E CA 0.987 57.416 56.400 0.050 0.000 0.836 234 E CB 0.242 29.973 29.700 0.051 0.000 0.763 234 E HN 0.209 nan 8.360 nan 0.000 0.491 235 V N -3.016 116.935 119.914 0.062 0.000 3.506 235 V HA 0.331 4.537 4.120 0.143 0.000 0.263 235 V C 1.292 177.424 176.094 0.064 0.000 1.203 235 V CA 0.605 62.948 62.300 0.071 0.000 1.133 235 V CB 0.569 32.442 31.823 0.083 0.000 0.802 235 V HN 0.276 nan 8.190 nan 0.000 0.459 236 G N -0.147 108.682 108.800 0.048 0.000 2.165 236 G HA2 0.181 4.227 3.960 0.143 0.000 0.144 236 G HA3 0.181 4.227 3.960 0.143 0.000 0.144 236 G C 0.013 174.929 174.900 0.027 0.000 1.049 236 G CA -0.200 44.923 45.100 0.039 0.000 0.741 236 G HN 1.173 nan 8.290 nan 0.000 0.493 237 A N 0.424 123.258 122.820 0.023 0.000 2.341 237 A HA 0.755 5.161 4.320 0.143 0.000 0.326 237 A C 1.249 178.828 177.584 -0.009 0.000 1.402 237 A CA 0.946 52.987 52.037 0.006 0.000 0.957 237 A CB 0.571 19.576 19.000 0.007 0.000 1.151 237 A HN 0.375 nan 8.150 nan 0.000 0.533 238 T N 1.222 115.770 114.554 -0.009 0.000 2.737 238 T HA -0.058 4.378 4.350 0.143 0.000 0.265 238 T C 0.700 175.379 174.700 -0.034 0.000 1.038 238 T CA 1.831 63.924 62.100 -0.012 0.000 1.144 238 T CB -0.019 68.849 68.868 -0.000 0.000 0.866 238 T HN 0.766 nan 8.240 nan 0.000 0.434 239 E N -0.472 119.693 120.200 -0.059 0.000 2.260 239 E HA 0.416 4.852 4.350 0.143 0.000 0.266 239 E C -1.760 174.734 176.600 -0.176 0.000 0.887 239 E CA -0.545 55.799 56.400 -0.093 0.000 0.777 239 E CB 1.243 30.905 29.700 -0.063 0.000 1.205 239 E HN 0.135 nan 8.360 nan 0.000 0.414 240 C N 4.197 123.320 119.300 -0.294 0.000 2.303 240 C HA 0.618 5.164 4.460 0.143 0.000 0.326 240 C C -0.410 174.223 174.990 -0.596 0.000 1.285 240 C CA -0.661 57.988 59.018 -0.615 0.000 1.675 240 C CB 0.728 27.785 27.740 -1.139 0.000 2.289 240 C HN 0.556 nan 8.230 nan 0.000 0.512 241 V N 5.448 125.095 119.914 -0.445 0.000 2.540 241 V HA 0.545 4.751 4.120 0.143 0.000 0.302 241 V C -0.475 175.650 176.094 0.052 0.000 1.035 241 V CA -0.297 61.936 62.300 -0.112 0.000 0.873 241 V CB 1.615 33.424 31.823 -0.023 0.000 0.992 241 V HN 0.939 nan 8.190 nan 0.000 0.428 242 N N 6.855 125.715 118.700 0.266 0.000 2.501 242 N HA 0.494 5.320 4.740 0.143 0.000 0.245 242 N C -1.975 173.714 175.510 0.298 0.000 0.974 242 N CA -1.955 51.301 53.050 0.344 0.000 0.941 242 N CB 2.184 40.884 38.487 0.356 0.000 1.122 242 N HN 0.513 nan 8.380 nan 0.000 0.507 243 P HA -0.133 nan 4.420 nan 0.000 0.226 243 P C 0.625 178.087 177.300 0.271 0.000 1.146 243 P CA 1.088 64.386 63.100 0.329 0.000 0.773 243 P CB 0.275 32.088 31.700 0.188 0.000 0.772 244 Q N -0.753 119.141 119.800 0.156 0.000 2.331 244 Q HA -0.061 4.365 4.340 0.143 0.000 0.203 244 Q C 0.986 176.995 176.000 0.014 0.000 0.944 244 Q CA 0.689 56.541 55.803 0.081 0.000 0.892 244 Q CB -0.108 28.660 28.738 0.050 0.000 0.983 244 Q HN 0.243 nan 8.270 nan 0.000 0.482 245 D N -0.809 119.540 120.400 -0.085 0.000 2.349 245 D HA -0.014 4.712 4.640 0.143 0.000 0.224 245 D C -0.564 175.514 176.300 -0.372 0.000 1.029 245 D CA 0.621 54.462 54.000 -0.265 0.000 0.879 245 D CB 0.208 40.753 40.800 -0.425 0.000 0.906 245 D HN 0.188 nan 8.370 nan 0.000 0.528 246 Y N -0.074 120.244 120.300 0.030 0.000 2.409 246 Y HA 0.254 4.890 4.550 0.143 0.000 0.339 246 Y C 1.432 177.345 175.900 0.022 0.000 1.033 246 Y CA -0.907 57.206 58.100 0.023 0.000 1.094 246 Y CB 2.031 40.504 38.460 0.021 0.000 1.210 246 Y HN -0.429 nan 8.280 nan 0.000 0.456 247 K N 1.487 122.009 120.400 0.204 0.000 2.029 247 K HA 0.002 4.408 4.320 0.143 0.000 0.205 247 K C -0.044 176.616 176.600 0.101 0.000 1.042 247 K CA 0.752 57.109 56.287 0.116 0.000 0.949 247 K CB 0.106 32.657 32.500 0.085 0.000 0.740 247 K HN 0.568 nan 8.250 nan 0.000 0.442 248 K N 1.755 122.212 120.400 0.095 0.000 2.219 248 K HA 0.186 4.592 4.320 0.143 0.000 0.258 248 K C -2.468 174.149 176.600 0.028 0.000 1.008 248 K CA -1.820 54.493 56.287 0.043 0.000 0.928 248 K CB -0.185 32.323 32.500 0.015 0.000 0.983 248 K HN -0.137 nan 8.250 nan 0.000 0.484 249 P HA -0.072 nan 4.420 nan 0.000 0.268 249 P C 0.389 177.672 177.300 -0.027 0.000 1.208 249 P CA -0.257 62.850 63.100 0.011 0.000 0.777 249 P CB 0.358 32.062 31.700 0.007 0.000 0.875 250 I N 1.201 121.770 120.570 -0.002 0.000 2.617 250 I HA -0.132 4.124 4.170 0.143 0.000 0.256 250 I C 1.952 178.055 176.117 -0.023 0.000 1.167 250 I CA 1.347 62.617 61.300 -0.049 0.000 1.469 250 I CB -0.864 37.158 38.000 0.036 0.000 1.098 250 I HN 0.379 nan 8.210 nan 0.000 0.436 251 Q N 0.424 120.241 119.800 0.030 0.000 2.096 251 Q HA -0.211 4.215 4.340 0.143 0.000 0.204 251 Q C 1.951 177.932 176.000 -0.031 0.000 0.982 251 Q CA 1.589 57.409 55.803 0.030 0.000 0.850 251 Q CB -0.200 28.540 28.738 0.004 0.000 0.901 251 Q HN 0.494 nan 8.270 nan 0.000 0.422 252 E N 0.340 120.507 120.200 -0.054 0.000 2.021 252 E HA -0.211 4.225 4.350 0.143 0.000 0.200 252 E C 2.201 178.739 176.600 -0.104 0.000 1.015 252 E CA 1.807 58.164 56.400 -0.071 0.000 0.824 252 E CB -0.332 29.328 29.700 -0.067 0.000 0.762 252 E HN 0.183 nan 8.360 nan 0.000 0.454 253 V N 2.192 122.003 119.914 -0.173 0.000 2.252 253 V HA -0.282 3.924 4.120 0.143 0.000 0.249 253 V C 2.487 178.467 176.094 -0.190 0.000 1.056 253 V CA 1.560 63.700 62.300 -0.266 0.000 1.022 253 V CB -0.604 30.869 31.823 -0.584 0.000 0.641 253 V HN 0.326 nan 8.190 nan 0.000 0.445 254 L N 0.767 121.895 121.223 -0.160 0.000 2.131 254 L HA -0.147 4.279 4.340 0.143 0.000 0.210 254 L C 2.572 179.407 176.870 -0.060 0.000 1.092 254 L CA 2.631 57.415 54.840 -0.093 0.000 0.759 254 L CB -1.105 40.938 42.059 -0.026 0.000 0.903 254 L HN 0.698 nan 8.230 nan 0.000 0.435 255 T N -5.332 109.184 114.554 -0.063 0.000 3.067 255 T HA -0.049 4.387 4.350 0.143 0.000 0.257 255 T C 1.555 176.220 174.700 -0.058 0.000 1.105 255 T CA 0.138 62.203 62.100 -0.058 0.000 1.104 255 T CB 0.138 68.969 68.868 -0.061 0.000 0.925 255 T HN 0.253 nan 8.240 nan 0.000 0.498 256 E N 0.033 120.194 120.200 -0.065 0.000 2.385 256 E HA 0.198 4.634 4.350 0.143 0.000 0.194 256 E C 1.837 178.412 176.600 -0.042 0.000 1.013 256 E CA 0.067 56.436 56.400 -0.052 0.000 0.866 256 E CB -0.049 29.616 29.700 -0.057 0.000 0.832 256 E HN 0.492 nan 8.360 nan 0.000 0.500 257 M N -0.480 119.090 119.600 -0.049 0.000 2.074 257 M HA -0.084 4.482 4.480 0.143 0.000 0.258 257 M C 2.199 178.487 176.300 -0.021 0.000 1.083 257 M CA 1.228 56.508 55.300 -0.035 0.000 1.128 257 M CB 0.144 32.718 32.600 -0.044 0.000 1.301 257 M HN -0.125 nan 8.290 nan 0.000 0.417 258 S N 0.122 115.809 115.700 -0.022 0.000 2.631 258 S HA 0.084 4.640 4.470 0.143 0.000 0.217 258 S C -0.028 174.559 174.600 -0.023 0.000 0.958 258 S CA -0.241 57.951 58.200 -0.012 0.000 0.920 258 S CB -0.954 62.242 63.200 -0.007 0.000 0.776 258 S HN 0.483 nan 8.310 nan 0.000 0.517 259 N N 0.738 119.419 118.700 -0.031 0.000 1.604 259 N HA -0.165 4.661 4.740 0.143 0.000 0.396 259 N C 0.854 176.336 175.510 -0.046 0.000 1.139 259 N CA 1.155 54.182 53.050 -0.038 0.000 0.747 259 N CB -0.348 38.122 38.487 -0.028 0.000 0.960 259 N HN 0.445 nan 8.380 nan 0.000 0.563 260 G N 0.975 109.735 108.800 -0.067 0.000 2.541 260 G HA2 0.214 4.260 3.960 0.143 0.000 0.201 260 G HA3 0.214 4.260 3.960 0.143 0.000 0.201 260 G C 0.487 175.306 174.900 -0.135 0.000 1.026 260 G CA 0.185 45.227 45.100 -0.098 0.000 0.687 260 G HN 1.640 nan 8.290 nan 0.000 0.492 261 G N -1.686 107.047 108.800 -0.112 0.000 2.392 261 G HA2 0.475 4.521 3.960 0.143 0.000 0.677 261 G HA3 0.475 4.521 3.960 0.143 0.000 0.677 261 G C -0.041 174.795 174.900 -0.106 0.000 1.334 261 G CA 0.438 45.469 45.100 -0.114 0.000 0.961 261 G HN 1.941 nan 8.290 nan 0.000 0.616 262 V N -0.667 119.203 119.914 -0.073 0.000 2.583 262 V HA 0.573 4.779 4.120 0.143 0.000 0.287 262 V C 1.293 177.333 176.094 -0.089 0.000 1.051 262 V CA 1.190 63.475 62.300 -0.025 0.000 1.010 262 V CB 1.219 33.065 31.823 0.039 0.000 0.988 262 V HN 0.792 nan 8.190 nan 0.000 0.478 263 D N 3.443 123.821 120.400 -0.037 0.000 2.126 263 D HA -0.047 4.679 4.640 0.143 0.000 0.190 263 D C -0.076 175.901 176.300 -0.537 0.000 1.001 263 D CA 2.522 56.402 54.000 -0.200 0.000 0.841 263 D CB -0.113 40.719 40.800 0.053 0.000 0.949 263 D HN 0.627 nan 8.370 nan 0.000 0.446 264 F N -1.063 118.868 119.950 -0.033 0.000 2.563 264 F HA 0.493 5.106 4.527 0.143 0.000 0.316 264 F C -0.097 175.602 175.800 -0.168 0.000 1.076 264 F CA -1.167 56.735 58.000 -0.163 0.000 0.921 264 F CB 2.133 41.063 39.000 -0.116 0.000 1.209 264 F HN -0.288 nan 8.300 nan 0.000 0.462 265 S N 1.556 117.121 115.700 -0.224 0.000 2.540 265 S HA 0.860 5.416 4.470 0.143 0.000 0.275 265 S C -1.640 172.769 174.600 -0.318 0.000 1.123 265 S CA -0.653 57.510 58.200 -0.061 0.000 0.907 265 S CB 1.208 64.434 63.200 0.043 0.000 1.081 265 S HN 0.354 nan 8.310 nan 0.000 0.476 266 F N 0.976 121.043 119.950 0.196 0.000 2.556 266 F HA 0.567 5.179 4.527 0.143 0.000 0.314 266 F C 0.234 176.131 175.800 0.162 0.000 1.106 266 F CA -0.702 57.386 58.000 0.146 0.000 0.911 266 F CB 1.901 40.970 39.000 0.116 0.000 1.190 266 F HN 0.613 nan 8.300 nan 0.000 0.448 267 E N 2.676 123.021 120.200 0.243 0.000 2.081 267 E HA 0.461 4.897 4.350 0.143 0.000 0.276 267 E C -1.229 175.481 176.600 0.184 0.000 0.950 267 E CA -0.269 56.230 56.400 0.164 0.000 0.776 267 E CB 1.601 31.320 29.700 0.031 0.000 1.094 267 E HN 0.510 nan 8.360 nan 0.000 0.402 268 V N 5.882 125.918 119.914 0.205 0.000 2.361 268 V HA 0.304 4.510 4.120 0.143 0.000 0.252 268 V C 0.435 176.622 176.094 0.156 0.000 0.986 268 V CA -0.159 62.238 62.300 0.162 0.000 1.033 268 V CB -0.271 31.639 31.823 0.144 0.000 1.282 268 V HN 0.606 nan 8.190 nan 0.000 0.514 269 I N 0.602 121.261 120.570 0.148 0.000 3.663 269 I HA 0.633 4.889 4.170 0.143 0.000 0.263 269 I C 1.396 177.597 176.117 0.139 0.000 1.104 269 I CA 0.667 62.054 61.300 0.145 0.000 1.426 269 I CB 0.423 38.515 38.000 0.152 0.000 1.771 269 I HN 0.528 nan 8.210 nan 0.000 0.402 270 G N 2.732 111.593 108.800 0.101 0.000 2.683 270 G HA2 -0.146 3.899 3.960 0.143 0.000 0.234 270 G HA3 -0.146 3.899 3.960 0.143 0.000 0.234 270 G C -0.311 174.611 174.900 0.036 0.000 1.135 270 G CA -0.612 44.522 45.100 0.056 0.000 0.975 270 G HN 0.194 nan 8.290 nan 0.000 0.511 271 R N 0.357 120.882 120.500 0.041 0.000 2.439 271 R HA 0.401 4.827 4.340 0.143 0.000 0.310 271 R C 1.347 177.660 176.300 0.022 0.000 0.955 271 R CA -1.120 55.002 56.100 0.036 0.000 0.853 271 R CB 0.904 31.241 30.300 0.061 0.000 1.171 271 R HN 0.107 nan 8.270 nan 0.000 0.449 272 L N 2.649 123.879 121.223 0.012 0.000 2.137 272 L HA -0.269 4.157 4.340 0.143 0.000 0.213 272 L C 1.991 178.880 176.870 0.031 0.000 1.085 272 L CA 1.892 56.741 54.840 0.016 0.000 0.760 272 L CB -0.964 41.101 42.059 0.010 0.000 0.893 272 L HN 0.717 nan 8.230 nan 0.000 0.434 273 D N -2.300 118.117 120.400 0.028 0.000 2.162 273 D HA -0.124 4.602 4.640 0.143 0.000 0.203 273 D C 1.746 178.051 176.300 0.009 0.000 0.967 273 D CA 1.345 55.360 54.000 0.026 0.000 0.840 273 D CB -0.550 40.271 40.800 0.035 0.000 0.972 273 D HN 0.194 nan 8.370 nan 0.000 0.482 274 T N 0.202 114.759 114.554 0.005 0.000 3.043 274 T HA 0.086 4.522 4.350 0.143 0.000 0.263 274 T C 1.768 176.368 174.700 -0.167 0.000 1.094 274 T CA 0.397 62.457 62.100 -0.067 0.000 1.127 274 T CB -0.181 68.703 68.868 0.027 0.000 0.905 274 T HN 0.085 nan 8.240 nan 0.000 0.490 275 M N 0.361 119.937 119.600 -0.039 0.000 2.476 275 M HA 0.026 4.592 4.480 0.143 0.000 0.262 275 M C 1.696 178.087 176.300 0.153 0.000 1.079 275 M CA 0.906 56.227 55.300 0.036 0.000 1.104 275 M CB 0.085 32.712 32.600 0.045 0.000 1.409 275 M HN 0.063 nan 8.290 nan 0.000 0.467 276 V N -1.341 118.604 119.914 0.052 0.000 2.908 276 V HA -0.094 4.112 4.120 0.143 0.000 0.240 276 V C 1.909 177.923 176.094 -0.133 0.000 1.117 276 V CA 1.498 63.800 62.300 0.004 0.000 1.133 276 V CB 0.208 32.042 31.823 0.017 0.000 0.857 276 V HN 0.393 nan 8.190 nan 0.000 0.478 277 T N 0.995 115.464 114.554 -0.143 0.000 2.822 277 T HA -0.200 4.236 4.350 0.143 0.000 0.270 277 T C 1.817 176.348 174.700 -0.282 0.000 1.064 277 T CA 1.600 63.608 62.100 -0.152 0.000 1.131 277 T CB -0.318 68.511 68.868 -0.065 0.000 0.858 277 T HN 0.518 nan 8.240 nan 0.000 0.483 278 A N 0.479 122.990 122.820 -0.515 0.000 2.016 278 A HA 0.272 4.678 4.320 0.143 0.000 0.217 278 A C 2.192 179.621 177.584 -0.258 0.000 1.162 278 A CA 0.472 52.160 52.037 -0.581 0.000 0.662 278 A CB -0.450 18.157 19.000 -0.655 0.000 0.812 278 A HN 0.472 nan 8.150 nan 0.000 0.450 279 L N -1.122 119.943 121.223 -0.262 0.000 2.162 279 L HA -0.013 4.413 4.340 0.143 0.000 0.205 279 L C 2.384 179.076 176.870 -0.298 0.000 1.086 279 L CA 1.250 55.876 54.840 -0.356 0.000 0.778 279 L CB -0.128 41.554 42.059 -0.629 0.000 0.928 279 L HN 0.354 nan 8.230 nan 0.000 0.446 280 S N -0.905 114.657 115.700 -0.231 0.000 2.428 280 S HA -0.157 4.399 4.470 0.143 0.000 0.230 280 S C 1.893 176.418 174.600 -0.125 0.000 1.014 280 S CA 1.106 59.203 58.200 -0.172 0.000 0.957 280 S CB -0.290 62.834 63.200 -0.127 0.000 0.784 280 S HN 0.767 nan 8.310 nan 0.000 0.499 281 C N 1.315 120.561 119.300 -0.090 0.000 2.618 281 C HA 0.349 4.895 4.460 0.143 0.000 0.264 281 C C 1.571 176.520 174.990 -0.068 0.000 1.334 281 C CA -1.077 57.923 59.018 -0.030 0.000 1.731 281 C CB -2.314 25.490 27.740 0.106 0.000 1.852 281 C HN 0.681 nan 8.230 nan 0.000 0.566 282 C N -0.602 118.618 119.300 -0.132 0.000 2.534 282 C HA 0.529 5.075 4.460 0.143 0.000 0.398 282 C C 0.074 174.921 174.990 -0.239 0.000 1.609 282 C CA -0.624 58.285 59.018 -0.183 0.000 1.916 282 C CB 0.081 27.689 27.740 -0.219 0.000 1.954 282 C HN 0.518 nan 8.230 nan 0.000 0.508 283 Q N 0.730 120.326 119.800 -0.340 0.000 2.322 283 Q HA 0.159 4.585 4.340 0.143 0.000 0.256 283 Q C 0.999 176.763 176.000 -0.393 0.000 0.960 283 Q CA 0.268 55.806 55.803 -0.442 0.000 0.934 283 Q CB 1.309 29.557 28.738 -0.818 0.000 1.200 283 Q HN 0.799 nan 8.270 nan 0.000 0.435 284 E N 1.904 121.938 120.200 -0.278 0.000 2.245 284 E HA -0.321 4.115 4.350 0.143 0.000 0.217 284 E C 1.121 177.619 176.600 -0.169 0.000 1.069 284 E CA 2.077 58.358 56.400 -0.197 0.000 0.877 284 E CB 0.038 29.651 29.700 -0.144 0.000 0.757 284 E HN 0.678 nan 8.360 nan 0.000 0.464 285 A N -0.352 122.355 122.820 -0.187 0.000 2.169 285 A HA 0.068 4.473 4.320 0.143 0.000 0.210 285 A C 0.897 178.521 177.584 0.065 0.000 1.168 285 A CA 0.546 52.559 52.037 -0.040 0.000 0.813 285 A CB 0.108 19.156 19.000 0.081 0.000 0.861 285 A HN 0.497 nan 8.150 nan 0.000 0.481 286 Y N -3.931 116.295 120.300 -0.124 0.000 3.070 286 Y HA 0.477 5.113 4.550 0.143 0.000 0.254 286 Y C 0.236 175.998 175.900 -0.230 0.000 1.070 286 Y CA -0.992 57.018 58.100 -0.150 0.000 1.229 286 Y CB -0.558 37.825 38.460 -0.127 0.000 1.264 286 Y HN 0.062 nan 8.280 nan 0.000 0.639 287 G N 1.209 109.806 108.800 -0.337 0.000 2.338 287 G HA2 0.490 4.536 3.960 0.143 0.000 0.295 287 G HA3 0.490 4.536 3.960 0.143 0.000 0.295 287 G C -0.876 173.843 174.900 -0.301 0.000 1.132 287 G CA -0.540 44.335 45.100 -0.375 0.000 0.922 287 G HN 0.167 nan 8.290 nan 0.000 0.427 288 V N 2.974 122.656 119.914 -0.385 0.000 2.247 288 V HA 0.247 4.453 4.120 0.143 0.000 0.262 288 V C 0.717 176.686 176.094 -0.208 0.000 1.096 288 V CA -0.618 61.530 62.300 -0.252 0.000 0.895 288 V CB 0.517 32.200 31.823 -0.233 0.000 1.141 288 V HN 0.740 nan 8.190 nan 0.000 0.478 289 S N 4.720 120.332 115.700 -0.147 0.000 2.489 289 S HA 0.630 5.185 4.470 0.143 0.000 0.277 289 S C -0.518 174.113 174.600 0.052 0.000 1.230 289 S CA -0.362 57.770 58.200 -0.113 0.000 1.053 289 S CB 1.175 64.317 63.200 -0.096 0.000 0.955 289 S HN 0.366 nan 8.310 nan 0.000 0.488 290 V N 6.681 126.545 119.914 -0.083 0.000 2.628 290 V HA 0.538 4.744 4.120 0.143 0.000 0.306 290 V C 0.051 176.189 176.094 0.073 0.000 1.045 290 V CA -0.948 61.364 62.300 0.020 0.000 0.905 290 V CB 1.765 33.615 31.823 0.045 0.000 0.997 290 V HN 0.914 nan 8.190 nan 0.000 0.436 291 I N 2.838 123.423 120.570 0.024 0.000 2.362 291 I HA 0.548 4.804 4.170 0.143 0.000 0.289 291 I C -0.051 176.082 176.117 0.027 0.000 0.994 291 I CA -0.219 61.091 61.300 0.016 0.000 1.158 291 I CB 1.900 39.843 38.000 -0.094 0.000 1.315 291 I HN 0.313 nan 8.210 nan 0.000 0.451 292 V N 5.715 125.679 119.914 0.084 0.000 2.672 292 V HA 0.168 4.374 4.120 0.143 0.000 0.242 292 V C 1.889 178.024 176.094 0.069 0.000 1.059 292 V CA 1.221 63.575 62.300 0.089 0.000 1.081 292 V CB -0.546 31.352 31.823 0.124 0.000 0.752 292 V HN 0.962 nan 8.190 nan 0.000 0.472 293 G N 0.271 109.115 108.800 0.073 0.000 2.714 293 G HA2 0.205 4.250 3.960 0.143 0.000 0.278 293 G HA3 0.205 4.250 3.960 0.143 0.000 0.278 293 G C -0.522 174.401 174.900 0.037 0.000 1.288 293 G CA 0.277 45.423 45.100 0.078 0.000 1.027 293 G HN 0.276 nan 8.290 nan 0.000 0.607 294 V N 2.624 122.560 119.914 0.037 0.000 2.516 294 V HA 0.256 4.462 4.120 0.143 0.000 0.271 294 V C -2.056 173.921 176.094 -0.196 0.000 0.992 294 V CA -0.980 61.284 62.300 -0.060 0.000 0.857 294 V CB 1.627 33.443 31.823 -0.013 0.000 1.047 294 V HN 0.625 nan 8.190 nan 0.000 0.455 295 P HA 0.291 nan 4.420 nan 0.000 0.273 295 P C -2.736 174.460 177.300 -0.173 0.000 1.250 295 P CA -1.901 61.115 63.100 -0.139 0.000 0.793 295 P CB -0.169 31.477 31.700 -0.090 0.000 1.011 296 P HA 0.004 nan 4.420 nan 0.000 0.263 296 P C 0.255 177.508 177.300 -0.079 0.000 1.247 296 P CA 0.591 63.632 63.100 -0.099 0.000 0.876 296 P CB -0.523 31.145 31.700 -0.053 0.000 0.928 297 D N 2.483 122.829 120.400 -0.089 0.000 3.554 297 D HA -0.244 4.482 4.640 0.143 0.000 0.171 297 D C 0.083 176.350 176.300 -0.055 0.000 1.156 297 D CA 1.537 55.496 54.000 -0.068 0.000 0.846 297 D CB -0.730 40.039 40.800 -0.051 0.000 0.477 297 D HN 0.224 nan 8.370 nan 0.000 0.457 298 S N 0.393 116.069 115.700 -0.041 0.000 3.772 298 S HA 0.078 4.634 4.470 0.143 0.000 0.191 298 S C 0.066 174.649 174.600 -0.029 0.000 1.060 298 S CA 0.426 58.607 58.200 -0.033 0.000 1.051 298 S CB -0.339 62.846 63.200 -0.025 0.000 1.578 298 S HN 0.205 nan 8.310 nan 0.000 0.481 299 Q N 1.767 121.547 119.800 -0.034 0.000 2.337 299 Q HA 0.372 4.798 4.340 0.143 0.000 0.270 299 Q C -0.754 175.231 176.000 -0.025 0.000 1.043 299 Q CA -0.364 55.423 55.803 -0.027 0.000 0.794 299 Q CB 1.296 30.017 28.738 -0.028 0.000 1.281 299 Q HN 0.505 nan 8.270 nan 0.000 0.446 300 N N 2.455 121.147 118.700 -0.013 0.000 2.421 300 N HA 0.444 5.270 4.740 0.143 0.000 0.285 300 N C -1.182 174.333 175.510 0.008 0.000 1.027 300 N CA -0.698 52.349 53.050 -0.005 0.000 0.918 300 N CB 1.045 39.532 38.487 -0.001 0.000 1.152 300 N HN 0.335 nan 8.380 nan 0.000 0.485 301 L N -0.073 121.162 121.223 0.021 0.000 2.326 301 L HA 0.518 4.944 4.340 0.143 0.000 0.278 301 L C 0.246 177.151 176.870 0.057 0.000 1.092 301 L CA -0.092 54.777 54.840 0.049 0.000 0.810 301 L CB 1.420 43.532 42.059 0.089 0.000 1.153 301 L HN 0.282 nan 8.230 nan 0.000 0.439 302 S N 5.109 120.835 115.700 0.044 0.000 2.592 302 S HA 0.563 5.119 4.470 0.143 0.000 0.305 302 S C -0.275 174.342 174.600 0.028 0.000 1.118 302 S CA -0.682 57.536 58.200 0.031 0.000 1.075 302 S CB -0.232 62.978 63.200 0.016 0.000 1.107 302 S HN 0.798 nan 8.310 nan 0.000 0.503 303 M N 3.976 123.600 119.600 0.038 0.000 2.644 303 M HA 0.529 5.095 4.480 0.143 0.000 0.316 303 M C -0.906 175.384 176.300 -0.017 0.000 1.200 303 M CA -0.667 54.636 55.300 0.004 0.000 0.944 303 M CB 1.465 34.086 32.600 0.035 0.000 1.691 303 M HN 0.412 nan 8.290 nan 0.000 0.471 304 N N 2.677 121.342 118.700 -0.059 0.000 2.437 304 N HA 0.412 5.237 4.740 0.143 0.000 0.259 304 N C -2.113 173.354 175.510 -0.073 0.000 0.983 304 N CA -1.727 51.288 53.050 -0.058 0.000 0.937 304 N CB 1.486 39.931 38.487 -0.069 0.000 1.122 304 N HN 0.397 nan 8.380 nan 0.000 0.499 305 P HA -0.140 nan 4.420 nan 0.000 0.236 305 P C 0.926 178.189 177.300 -0.062 0.000 1.172 305 P CA 0.828 63.902 63.100 -0.042 0.000 0.759 305 P CB 0.167 31.857 31.700 -0.017 0.000 0.843 306 M N -1.413 118.144 119.600 -0.072 0.000 2.388 306 M HA -0.001 4.565 4.480 0.143 0.000 0.265 306 M C 1.615 177.852 176.300 -0.105 0.000 1.088 306 M CA 0.622 55.877 55.300 -0.075 0.000 1.134 306 M CB -0.959 31.602 32.600 -0.064 0.000 1.384 306 M HN -0.037 nan 8.290 nan 0.000 0.447 307 L N 0.544 121.683 121.223 -0.141 0.000 2.043 307 L HA -0.199 4.226 4.340 0.143 0.000 0.212 307 L C 2.092 178.834 176.870 -0.212 0.000 1.075 307 L CA 1.801 56.522 54.840 -0.198 0.000 0.752 307 L CB -0.863 41.030 42.059 -0.277 0.000 0.891 307 L HN 0.270 nan 8.230 nan 0.000 0.432 308 L N -2.269 118.840 121.223 -0.191 0.000 2.249 308 L HA -0.105 4.321 4.340 0.143 0.000 0.207 308 L C 2.328 179.140 176.870 -0.097 0.000 1.090 308 L CA 0.377 55.123 54.840 -0.155 0.000 0.802 308 L CB -0.174 41.821 42.059 -0.107 0.000 0.947 308 L HN 0.247 nan 8.230 nan 0.000 0.453 309 L N -0.239 120.936 121.223 -0.080 0.000 2.127 309 L HA -0.220 4.206 4.340 0.143 0.000 0.211 309 L C 2.613 179.452 176.870 -0.052 0.000 1.089 309 L CA 1.571 56.378 54.840 -0.054 0.000 0.757 309 L CB -0.124 41.907 42.059 -0.047 0.000 0.899 309 L HN 0.216 nan 8.230 nan 0.000 0.434 310 S N -0.842 114.818 115.700 -0.067 0.000 2.402 310 S HA 0.116 4.672 4.470 0.143 0.000 0.229 310 S C 1.341 175.910 174.600 -0.052 0.000 1.021 310 S CA 0.739 58.903 58.200 -0.060 0.000 0.974 310 S CB -0.108 63.046 63.200 -0.078 0.000 0.800 310 S HN 0.600 nan 8.310 nan 0.000 0.484 311 G N 0.946 109.707 108.800 -0.066 0.000 2.828 311 G HA2 0.024 4.069 3.960 0.143 0.000 0.226 311 G HA3 0.024 4.069 3.960 0.143 0.000 0.226 311 G C -0.468 174.390 174.900 -0.070 0.000 1.090 311 G CA -1.041 44.031 45.100 -0.047 0.000 1.035 311 G HN 0.277 nan 8.290 nan 0.000 0.578 312 R N 1.032 121.468 120.500 -0.106 0.000 2.294 312 R HA 0.605 5.030 4.340 0.143 0.000 0.319 312 R C 0.278 176.528 176.300 -0.082 0.000 0.984 312 R CA -0.155 55.864 56.100 -0.135 0.000 0.861 312 R CB 1.579 31.750 30.300 -0.215 0.000 1.104 312 R HN 0.238 nan 8.270 nan 0.000 0.451 313 T N 0.905 115.427 114.554 -0.052 0.000 2.743 313 T HA 0.209 4.645 4.350 0.143 0.000 0.293 313 T C -0.764 173.983 174.700 0.078 0.000 0.945 313 T CA -0.551 61.559 62.100 0.017 0.000 1.030 313 T CB 0.454 69.332 68.868 0.017 0.000 0.912 313 T HN 0.457 nan 8.240 nan 0.000 0.483 314 W N 4.984 126.243 121.300 -0.068 0.000 2.391 314 W HA 0.617 5.364 4.660 0.144 0.000 0.311 314 W C -0.122 176.366 176.519 -0.052 0.000 1.087 314 W CA -1.631 55.671 57.345 -0.072 0.000 1.209 314 W CB 1.232 30.651 29.460 -0.068 0.000 1.273 314 W HN 0.823 nan 8.180 nan 0.000 0.482 315 K N 2.001 122.463 120.400 0.103 0.000 2.263 315 K HA 0.898 5.304 4.320 0.143 0.000 0.249 315 K C -0.326 176.204 176.600 -0.118 0.000 1.076 315 K CA -1.144 55.132 56.287 -0.018 0.000 0.884 315 K CB 2.173 34.687 32.500 0.024 0.000 1.394 315 K HN 0.499 nan 8.250 nan 0.000 0.476 316 G N -0.654 108.087 108.800 -0.098 0.000 2.646 316 G HA2 0.684 4.730 3.960 0.143 0.000 0.291 316 G HA3 0.684 4.730 3.960 0.143 0.000 0.291 316 G C -2.011 172.841 174.900 -0.080 0.000 1.445 316 G CA -0.475 44.555 45.100 -0.118 0.000 0.814 316 G HN 0.603 nan 8.290 nan 0.000 0.495 317 A N -0.169 122.611 122.820 -0.066 0.000 2.565 317 A HA 0.677 5.083 4.320 0.143 0.000 0.298 317 A C -1.837 175.746 177.584 -0.002 0.000 1.062 317 A CA -0.441 51.571 52.037 -0.041 0.000 0.723 317 A CB 1.416 20.413 19.000 -0.004 0.000 1.282 317 A HN 1.090 nan 8.150 nan 0.000 0.400 318 I N 2.787 123.356 120.570 -0.001 0.000 2.354 318 I HA 0.729 4.985 4.170 0.143 0.000 0.292 318 I C 0.171 176.483 176.117 0.326 0.000 0.989 318 I CA 0.389 61.770 61.300 0.135 0.000 1.188 318 I CB 0.549 38.562 38.000 0.022 0.000 1.342 318 I HN 0.877 nan 8.210 nan 0.000 0.457 319 F N 4.208 124.290 119.950 0.220 0.000 2.183 319 F HA -0.232 4.381 4.527 0.144 0.000 0.318 319 F C 1.317 177.197 175.800 0.134 0.000 0.351 319 F CA 0.881 59.012 58.000 0.217 0.000 0.912 319 F CB -1.250 37.826 39.000 0.127 0.000 4.135 319 F HN 0.495 nan 8.300 nan 0.000 0.137 320 G N -0.083 108.722 108.800 0.009 0.000 3.690 320 G HA2 0.510 4.556 3.960 0.143 0.000 0.283 320 G HA3 0.510 4.556 3.960 0.143 0.000 0.283 320 G C 0.832 175.424 174.900 -0.512 0.000 1.057 320 G CA 0.869 45.773 45.100 -0.325 0.000 0.821 320 G HN 2.015 nan 8.290 nan 0.000 0.526 321 G N -0.181 108.538 108.800 -0.135 0.000 2.160 321 G HA2 -0.294 3.752 3.960 0.143 0.000 0.251 321 G HA3 -0.294 3.752 3.960 0.143 0.000 0.251 321 G C 0.013 174.865 174.900 -0.079 0.000 1.008 321 G CA -0.268 44.787 45.100 -0.076 0.000 0.724 321 G HN 0.273 nan 8.290 nan 0.000 0.514 322 F N 0.718 120.698 119.950 0.050 0.000 2.421 322 F HA 0.453 5.066 4.527 0.143 0.000 0.358 322 F C 1.091 176.998 175.800 0.179 0.000 1.115 322 F CA -0.999 57.017 58.000 0.026 0.000 1.160 322 F CB 1.172 40.026 39.000 -0.243 0.000 1.123 322 F HN -0.037 nan 8.300 nan 0.000 0.508 323 K N 2.332 122.918 120.400 0.310 0.000 2.366 323 K HA -0.030 4.376 4.320 0.143 0.000 0.279 323 K C 1.482 178.218 176.600 0.226 0.000 1.098 323 K CA 0.163 56.580 56.287 0.216 0.000 1.087 323 K CB 0.276 32.865 32.500 0.148 0.000 0.901 323 K HN 0.678 nan 8.250 nan 0.000 0.463 324 S N 3.343 119.169 115.700 0.211 0.000 2.380 324 S HA -0.207 4.349 4.470 0.143 0.000 0.229 324 S C 1.054 175.714 174.600 0.100 0.000 1.050 324 S CA 1.517 59.811 58.200 0.158 0.000 1.100 324 S CB 0.004 63.181 63.200 -0.040 0.000 0.984 324 S HN 0.568 nan 8.310 nan 0.000 0.434 325 K N 0.401 120.834 120.400 0.054 0.000 2.458 325 K HA 0.018 4.424 4.320 0.143 0.000 0.194 325 K C -0.127 176.498 176.600 0.042 0.000 1.024 325 K CA 0.842 57.150 56.287 0.034 0.000 1.108 325 K CB 0.114 32.622 32.500 0.013 0.000 0.846 325 K HN 0.533 nan 8.250 nan 0.000 0.518 326 D N -1.958 118.478 120.400 0.060 0.000 2.562 326 D HA -0.043 4.683 4.640 0.143 0.000 0.246 326 D C 0.952 177.286 176.300 0.056 0.000 1.347 326 D CA -0.166 53.865 54.000 0.052 0.000 0.800 326 D CB 0.432 41.263 40.800 0.051 0.000 1.111 326 D HN -0.094 nan 8.370 nan 0.000 0.508 327 S N -0.619 115.118 115.700 0.062 0.000 2.539 327 S HA 0.106 4.662 4.470 0.143 0.000 0.226 327 S C 1.560 176.112 174.600 -0.081 0.000 1.054 327 S CA 0.218 58.418 58.200 0.001 0.000 0.910 327 S CB 0.000 63.231 63.200 0.051 0.000 0.818 327 S HN 0.057 nan 8.310 nan 0.000 0.490 328 V N 3.330 123.248 119.914 0.007 0.000 2.379 328 V HA 0.082 4.288 4.120 0.143 0.000 0.245 328 V C -0.890 175.209 176.094 0.008 0.000 1.044 328 V CA 1.589 63.900 62.300 0.018 0.000 1.036 328 V CB -0.725 31.153 31.823 0.092 0.000 0.664 328 V HN 0.455 nan 8.190 nan 0.000 0.453 329 P HA -0.156 nan 4.420 nan 0.000 0.216 329 P C 1.536 178.846 177.300 0.017 0.000 1.153 329 P CA 1.415 64.525 63.100 0.015 0.000 0.848 329 P CB 0.025 31.735 31.700 0.017 0.000 0.787 330 K N -0.415 119.992 120.400 0.012 0.000 2.148 330 K HA -0.013 4.393 4.320 0.143 0.000 0.204 330 K C 1.940 178.560 176.600 0.033 0.000 1.050 330 K CA 0.736 57.035 56.287 0.021 0.000 0.942 330 K CB -0.714 31.798 32.500 0.020 0.000 0.724 330 K HN 0.042 nan 8.250 nan 0.000 0.446 331 L N 0.081 121.310 121.223 0.010 0.000 2.599 331 L HA -0.006 4.420 4.340 0.143 0.000 0.230 331 L C 1.037 178.021 176.870 0.190 0.000 1.141 331 L CA -0.017 54.867 54.840 0.074 0.000 0.877 331 L CB 0.396 42.396 42.059 -0.099 0.000 1.009 331 L HN 0.044 nan 8.230 nan 0.000 0.447 332 V N -1.262 118.707 119.914 0.091 0.000 2.922 332 V HA 0.078 4.284 4.120 0.143 0.000 0.242 332 V C 2.324 178.450 176.094 0.055 0.000 1.094 332 V CA 1.095 63.438 62.300 0.071 0.000 1.106 332 V CB 0.421 32.258 31.823 0.024 0.000 0.799 332 V HN 0.402 nan 8.190 nan 0.000 0.474 333 A N -0.177 122.660 122.820 0.029 0.000 2.178 333 A HA -0.223 4.182 4.320 0.143 0.000 0.218 333 A C 1.694 179.254 177.584 -0.041 0.000 1.157 333 A CA 2.044 54.082 52.037 0.002 0.000 0.689 333 A CB -0.426 18.578 19.000 0.006 0.000 0.787 333 A HN 0.557 nan 8.150 nan 0.000 0.465 334 D N -1.791 118.573 120.400 -0.060 0.000 2.259 334 D HA 0.049 4.775 4.640 0.143 0.000 0.216 334 D C 1.466 177.482 176.300 -0.472 0.000 0.961 334 D CA 0.791 54.689 54.000 -0.170 0.000 0.878 334 D CB -0.235 40.543 40.800 -0.037 0.000 1.009 334 D HN 0.452 nan 8.370 nan 0.000 0.490 335 F N 0.811 120.283 119.950 -0.797 0.000 2.146 335 F HA -0.094 4.520 4.527 0.144 0.000 0.298 335 F C 1.929 177.451 175.800 -0.464 0.000 1.096 335 F CA 1.138 58.563 58.000 -0.958 0.000 1.275 335 F CB -0.090 38.500 39.000 -0.683 0.000 1.008 335 F HN -0.165 nan 8.300 nan 0.000 0.480 336 M N 0.148 119.655 119.600 -0.156 0.000 2.374 336 M HA -0.034 4.532 4.480 0.143 0.000 0.264 336 M C 1.697 177.861 176.300 -0.226 0.000 1.067 336 M CA 1.316 56.525 55.300 -0.152 0.000 1.103 336 M CB -1.152 31.440 32.600 -0.013 0.000 1.402 336 M HN 0.371 nan 8.290 nan 0.000 0.444 337 A N 0.198 122.872 122.820 -0.244 0.000 2.574 337 A HA 0.186 4.592 4.320 0.143 0.000 0.283 337 A C 0.445 177.886 177.584 -0.238 0.000 1.270 337 A CA -0.309 51.611 52.037 -0.194 0.000 0.945 337 A CB -0.048 18.877 19.000 -0.125 0.000 1.127 337 A HN 0.419 nan 8.150 nan 0.000 0.522 338 K N -0.481 119.702 120.400 -0.362 0.000 3.077 338 K HA -0.215 4.191 4.320 0.143 0.000 0.264 338 K C 0.287 176.736 176.600 -0.253 0.000 1.008 338 K CA 0.998 57.075 56.287 -0.350 0.000 0.740 338 K CB -1.571 30.786 32.500 -0.240 0.000 1.273 338 K HN 0.365 nan 8.250 nan 0.000 0.477 339 K N 0.331 120.532 120.400 -0.332 0.000 2.031 339 K HA 0.065 4.471 4.320 0.143 0.000 0.205 339 K C 1.369 177.966 176.600 -0.005 0.000 1.049 339 K CA 1.685 57.884 56.287 -0.146 0.000 0.939 339 K CB -0.190 32.227 32.500 -0.138 0.000 0.717 339 K HN 0.497 nan 8.250 nan 0.000 0.438 340 F N -2.512 117.410 119.950 -0.048 0.000 2.849 340 F HA 0.769 5.382 4.527 0.143 0.000 0.341 340 F C -1.083 174.643 175.800 -0.123 0.000 1.185 340 F CA -2.076 55.895 58.000 -0.048 0.000 1.007 340 F CB 0.891 39.848 39.000 -0.072 0.000 1.454 340 F HN -0.224 nan 8.300 nan 0.000 0.518 341 A N 0.777 123.722 122.820 0.208 0.000 2.359 341 A HA 0.698 5.103 4.320 0.143 0.000 0.303 341 A C -0.785 176.888 177.584 0.148 0.000 1.066 341 A CA -0.334 51.768 52.037 0.107 0.000 0.730 341 A CB 1.335 20.367 19.000 0.053 0.000 1.211 341 A HN 0.757 nan 8.150 nan 0.000 0.439 342 L N 1.446 122.814 121.223 0.240 0.000 2.585 342 L HA 0.172 4.598 4.340 0.143 0.000 0.226 342 L C 1.157 178.086 176.870 0.099 0.000 1.113 342 L CA 1.329 56.237 54.840 0.115 0.000 0.876 342 L CB -0.564 41.559 42.059 0.107 0.000 1.072 342 L HN 0.831 nan 8.230 nan 0.000 0.468 343 D N -0.205 120.262 120.400 0.111 0.000 2.137 343 D HA -0.067 4.659 4.640 0.143 0.000 0.202 343 D C -0.787 175.546 176.300 0.055 0.000 0.970 343 D CA 0.910 54.954 54.000 0.072 0.000 0.837 343 D CB -0.768 40.064 40.800 0.053 0.000 0.981 343 D HN 0.200 nan 8.370 nan 0.000 0.475 344 P HA -0.085 nan 4.420 nan 0.000 0.226 344 P C 1.052 178.390 177.300 0.063 0.000 1.146 344 P CA 0.835 63.969 63.100 0.057 0.000 0.773 344 P CB 0.055 31.794 31.700 0.065 0.000 0.772 345 L N -1.265 119.999 121.223 0.069 0.000 2.062 345 L HA 0.046 4.472 4.340 0.143 0.000 0.202 345 L C 1.314 178.222 176.870 0.063 0.000 1.079 345 L CA 0.028 54.911 54.840 0.072 0.000 0.755 345 L CB -0.992 41.114 42.059 0.079 0.000 0.913 345 L HN -0.188 nan 8.230 nan 0.000 0.445 346 I N 1.263 121.866 120.570 0.055 0.000 3.045 346 I HA -0.209 4.047 4.170 0.143 0.000 0.306 346 I C 1.085 177.236 176.117 0.057 0.000 1.232 346 I CA 0.809 62.140 61.300 0.052 0.000 1.415 346 I CB 0.523 38.546 38.000 0.038 0.000 1.364 346 I HN 0.345 nan 8.210 nan 0.000 0.538 347 T N 2.369 116.990 114.554 0.112 0.000 2.969 347 T HA 0.256 4.692 4.350 0.143 0.000 0.250 347 T C 0.048 174.698 174.700 -0.083 0.000 1.021 347 T CA -0.075 62.084 62.100 0.099 0.000 1.003 347 T CB 0.095 69.134 68.868 0.285 0.000 1.040 347 T HN 0.534 nan 8.240 nan 0.000 0.492 348 H N -0.478 118.579 119.070 -0.021 0.000 3.017 348 H HA 0.714 5.357 4.556 0.144 0.000 0.346 348 H C -1.476 173.831 175.328 -0.035 0.000 1.286 348 H CA -1.065 54.966 56.048 -0.029 0.000 1.120 348 H CB 1.875 31.614 29.762 -0.037 0.000 1.860 348 H HN -0.044 nan 8.280 nan 0.000 0.542 349 V N 2.643 122.613 119.914 0.092 0.000 2.595 349 V HA 0.205 4.411 4.120 0.143 0.000 0.269 349 V C -1.056 175.043 176.094 0.009 0.000 0.982 349 V CA -0.475 61.841 62.300 0.026 0.000 0.873 349 V CB 0.642 32.470 31.823 0.009 0.000 1.051 349 V HN 0.352 nan 8.190 nan 0.000 0.466 350 L N 6.201 127.415 121.223 -0.015 0.000 2.379 350 L HA 0.703 5.129 4.340 0.143 0.000 0.269 350 L C -2.123 174.704 176.870 -0.072 0.000 1.084 350 L CA -1.935 52.882 54.840 -0.039 0.000 0.802 350 L CB 0.994 43.011 42.059 -0.070 0.000 1.175 350 L HN 0.291 nan 8.230 nan 0.000 0.448 351 P HA 0.039 nan 4.420 nan 0.000 0.271 351 P C 0.816 178.057 177.300 -0.099 0.000 1.218 351 P CA -0.183 62.883 63.100 -0.058 0.000 0.780 351 P CB 0.431 32.117 31.700 -0.025 0.000 0.901 352 F N 3.056 122.817 119.950 -0.314 0.000 2.070 352 F HA -0.369 4.234 4.527 0.126 0.000 0.298 352 F C 1.828 177.469 175.800 -0.266 0.000 1.189 352 F CA 2.035 59.775 58.000 -0.434 0.000 1.223 352 F CB -0.776 37.916 39.000 -0.513 0.000 0.939 352 F HN 0.329 nan 8.300 nan 0.000 0.531 353 E N 0.072 120.138 120.200 -0.224 0.000 2.449 353 E HA -0.253 4.183 4.350 0.143 0.000 0.206 353 E C 1.045 177.515 176.600 -0.218 0.000 1.064 353 E CA 1.564 57.827 56.400 -0.228 0.000 0.875 353 E CB -0.403 29.295 29.700 -0.004 0.000 0.796 353 E HN 0.471 nan 8.360 nan 0.000 0.550 354 K N 0.117 120.388 120.400 -0.215 0.000 2.514 354 K HA 0.202 4.608 4.320 0.143 0.000 0.207 354 K C 1.105 177.594 176.600 -0.185 0.000 1.035 354 K CA -0.141 56.056 56.287 -0.150 0.000 1.113 354 K CB 0.259 32.701 32.500 -0.096 0.000 0.846 354 K HN 0.187 nan 8.250 nan 0.000 0.491 355 I N -0.681 119.700 120.570 -0.316 0.000 3.241 355 I HA -0.150 4.106 4.170 0.143 0.000 0.280 355 I C 0.719 176.749 176.117 -0.145 0.000 1.320 355 I CA 1.349 62.438 61.300 -0.353 0.000 1.413 355 I CB -0.090 37.467 38.000 -0.739 0.000 1.060 355 I HN 0.104 nan 8.210 nan 0.000 0.500 356 N N 0.183 118.819 118.700 -0.106 0.000 2.299 356 N HA 0.036 4.862 4.740 0.143 0.000 0.187 356 N C 1.272 176.800 175.510 0.029 0.000 1.099 356 N CA 0.186 53.228 53.050 -0.014 0.000 0.867 356 N CB 0.293 38.763 38.487 -0.028 0.000 0.974 356 N HN 0.415 nan 8.380 nan 0.000 0.477 357 E N -0.715 119.483 120.200 -0.004 0.000 2.364 357 E HA 0.077 4.513 4.350 0.143 0.000 0.196 357 E C 1.827 178.412 176.600 -0.025 0.000 0.990 357 E CA 0.141 56.537 56.400 -0.007 0.000 0.886 357 E CB 0.238 29.923 29.700 -0.025 0.000 0.866 357 E HN 0.316 nan 8.360 nan 0.000 0.493 358 G N 1.263 110.047 108.800 -0.026 0.000 2.459 358 G HA2 -0.246 3.800 3.960 0.143 0.000 0.217 358 G HA3 -0.246 3.800 3.960 0.143 0.000 0.217 358 G C 1.275 176.138 174.900 -0.061 0.000 1.183 358 G CA 0.449 45.498 45.100 -0.085 0.000 0.776 358 G HN 0.101 nan 8.290 nan 0.000 0.552 359 F N 1.120 121.013 119.950 -0.095 0.000 2.163 359 F HA 0.078 4.695 4.527 0.149 0.000 0.297 359 F C 2.282 178.060 175.800 -0.035 0.000 1.094 359 F CA 1.057 59.038 58.000 -0.031 0.000 1.290 359 F CB -0.028 39.000 39.000 0.047 0.000 1.017 359 F HN 0.101 nan 8.300 nan 0.000 0.483 360 D N 0.157 120.655 120.400 0.164 0.000 2.392 360 D HA -0.055 4.671 4.640 0.143 0.000 0.228 360 D C 1.987 178.288 176.300 0.001 0.000 1.003 360 D CA 0.608 54.651 54.000 0.072 0.000 0.917 360 D CB 0.117 40.946 40.800 0.048 0.000 0.890 360 D HN 0.329 nan 8.370 nan 0.000 0.532 361 L N -0.506 120.683 121.223 -0.057 0.000 2.445 361 L HA 0.012 4.438 4.340 0.143 0.000 0.207 361 L C 2.146 178.957 176.870 -0.097 0.000 1.053 361 L CA 0.053 54.822 54.840 -0.120 0.000 0.841 361 L CB 0.005 41.883 42.059 -0.301 0.000 1.074 361 L HN -0.002 nan 8.230 nan 0.000 0.479 362 L N 0.885 122.041 121.223 -0.112 0.000 1.976 362 L HA -0.205 4.221 4.340 0.143 0.000 0.209 362 L C 2.789 179.636 176.870 -0.039 0.000 1.071 362 L CA 2.027 56.810 54.840 -0.096 0.000 0.746 362 L CB -0.331 41.633 42.059 -0.158 0.000 0.890 362 L HN 0.229 nan 8.230 nan 0.000 0.432 363 R N -1.940 118.555 120.500 -0.008 0.000 2.128 363 R HA 0.089 4.515 4.340 0.143 0.000 0.211 363 R C 2.011 178.325 176.300 0.023 0.000 1.067 363 R CA 1.026 57.141 56.100 0.025 0.000 1.010 363 R CB -0.832 29.510 30.300 0.070 0.000 0.922 363 R HN 0.228 nan 8.270 nan 0.000 0.457 364 S N 0.236 115.948 115.700 0.020 0.000 2.727 364 S HA 0.232 4.788 4.470 0.143 0.000 0.226 364 S C 0.344 174.946 174.600 0.005 0.000 0.963 364 S CA 0.551 58.760 58.200 0.015 0.000 0.950 364 S CB -0.178 63.031 63.200 0.015 0.000 0.779 364 S HN 0.746 nan 8.310 nan 0.000 0.532 365 G N 0.534 109.334 108.800 -0.001 0.000 2.288 365 G HA2 -0.004 4.042 3.960 0.143 0.000 0.227 365 G HA3 -0.004 4.042 3.960 0.143 0.000 0.227 365 G C -1.336 173.559 174.900 -0.008 0.000 1.339 365 G CA -0.744 44.354 45.100 -0.003 0.000 1.057 365 G HN 0.189 nan 8.290 nan 0.000 0.470 366 E N 0.511 120.708 120.200 -0.004 0.000 2.289 366 E HA 0.520 4.955 4.350 0.143 0.000 0.278 366 E C -0.711 175.907 176.600 0.031 0.000 1.032 366 E CA 0.618 57.022 56.400 0.006 0.000 0.854 366 E CB 0.756 30.454 29.700 -0.003 0.000 1.046 366 E HN 1.056 nan 8.360 nan 0.000 0.409 367 S N 3.612 119.340 115.700 0.046 0.000 4.564 367 S HA -0.074 4.482 4.470 0.143 0.000 0.093 367 S C 0.571 175.178 174.600 0.011 0.000 0.829 367 S CA 0.190 58.466 58.200 0.127 0.000 0.916 367 S CB -1.294 62.078 63.200 0.285 0.000 0.437 367 S HN 0.751 nan 8.310 nan 0.000 0.808 368 I N 1.391 121.990 120.570 0.048 0.000 2.093 368 I HA -0.067 4.189 4.170 0.143 0.000 0.239 368 I C 0.733 176.852 176.117 0.004 0.000 1.026 368 I CA 1.821 63.137 61.300 0.027 0.000 1.295 368 I CB 0.107 38.139 38.000 0.054 0.000 1.007 368 I HN 0.470 nan 8.210 nan 0.000 0.401 369 R N 0.592 121.110 120.500 0.030 0.000 2.521 369 R HA 0.380 4.806 4.340 0.143 0.000 0.295 369 R C -1.047 175.264 176.300 0.019 0.000 1.183 369 R CA -0.314 55.786 56.100 0.001 0.000 0.957 369 R CB 1.273 31.584 30.300 0.017 0.000 1.171 369 R HN 0.304 nan 8.270 nan 0.000 0.494 370 T N 3.322 117.851 114.554 -0.041 0.000 2.849 370 T HA 0.419 4.855 4.350 0.143 0.000 0.284 370 T C -0.089 174.586 174.700 -0.042 0.000 1.004 370 T CA -0.034 62.049 62.100 -0.028 0.000 1.021 370 T CB 0.788 69.570 68.868 -0.143 0.000 1.013 370 T HN 0.323 nan 8.240 nan 0.000 0.527 371 I N 2.253 122.806 120.570 -0.029 0.000 2.540 371 I HA 0.232 4.488 4.170 0.143 0.000 0.280 371 I C -1.136 174.937 176.117 -0.073 0.000 1.083 371 I CA -0.493 60.781 61.300 -0.044 0.000 1.080 371 I CB 1.372 39.362 38.000 -0.016 0.000 1.205 371 I HN 0.332 nan 8.210 nan 0.000 0.459 372 L N 6.093 127.236 121.223 -0.132 0.000 2.462 372 L HA 0.275 4.701 4.340 0.143 0.000 0.272 372 L C 0.660 177.393 176.870 -0.229 0.000 1.166 372 L CA 0.434 55.150 54.840 -0.207 0.000 0.880 372 L CB 0.134 41.997 42.059 -0.326 0.000 1.142 372 L HN 0.615 nan 8.230 nan 0.000 0.473 373 T N 1.029 115.469 114.554 -0.191 0.000 2.867 373 T HA 0.618 5.054 4.350 0.143 0.000 0.282 373 T C 0.147 174.704 174.700 -0.238 0.000 1.000 373 T CA -0.636 61.377 62.100 -0.145 0.000 1.042 373 T CB 0.922 69.765 68.868 -0.041 0.000 0.973 373 T HN 0.098 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.932 119.950 -0.029 0.000 2.286 374 F HA 0.000 4.608 4.527 0.135 0.000 0.279 374 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 374 F CB 0.000 38.861 39.000 -0.231 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574