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 2e2q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMIIVGVDAG GTKTKAVAYD cEGNFIGEGS SGPGNYHNVG LTRAIENIKE DATA SEQUENCE AVKIAAKGEA DVVGMGVAGL DSKFDWENFT PLASLIAPKV IIQHDGVIAL DATA SEQUENCE FAETLGEPGV VVIAGTGSVV EGYNGKEFLR VGGRGWLLSD DGSAYWVGRK DATA SEQUENCE ALRKVLKMMD GLENKTILYN KVLKTINVKD LDELVMWSYT SSCQIDLVAS DATA SEQUENCE IAKAVDEAAN EGDTVAMDIL KQGAELLASQ AVYLARKIGT NKVYLKGGMF DATA SEQUENCE RSNIYHKFFT LYLEKEGIIS DLGKRSPEIG AVILAYKEVG cDIKKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 M N 4.798 124.396 119.600 -0.004 0.000 2.602 2 M HA 0.656 5.135 4.480 -0.000 0.000 0.312 2 M C -1.016 175.293 176.300 0.016 0.000 1.181 2 M CA -0.973 54.326 55.300 -0.001 0.000 0.910 2 M CB 2.244 34.836 32.600 -0.013 0.000 1.723 2 M HN 0.494 nan 8.290 nan 0.000 0.459 3 I N 3.738 124.317 120.570 0.015 0.000 2.354 3 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 3 I C -0.529 175.616 176.117 0.046 0.000 1.007 3 I CA -0.351 60.961 61.300 0.020 0.000 1.167 3 I CB 0.538 38.534 38.000 -0.006 0.000 1.320 3 I HN 0.619 nan 8.210 nan 0.000 0.458 4 I N 6.720 127.349 120.570 0.099 0.000 2.362 4 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 4 I C -0.317 175.888 176.117 0.147 0.000 0.994 4 I CA -0.792 60.592 61.300 0.140 0.000 1.158 4 I CB 2.035 40.179 38.000 0.240 0.000 1.315 4 I HN 0.118 nan 8.210 nan 0.000 0.451 5 V N 4.918 124.894 119.914 0.102 0.000 2.495 5 V HA 0.623 4.742 4.120 -0.000 0.000 0.298 5 V C 0.492 176.640 176.094 0.089 0.000 1.031 5 V CA -0.581 61.772 62.300 0.088 0.000 0.871 5 V CB 1.736 33.583 31.823 0.041 0.000 0.988 5 V HN 0.875 nan 8.190 nan 0.000 0.432 6 G N 2.887 111.746 108.800 0.098 0.000 2.356 6 G HA2 0.635 4.595 3.960 -0.000 0.000 0.322 6 G HA3 0.635 4.595 3.960 -0.000 0.000 0.322 6 G C -1.122 173.812 174.900 0.057 0.000 1.125 6 G CA -0.429 44.715 45.100 0.072 0.000 0.885 6 G HN 0.573 nan 8.290 nan 0.000 0.467 7 V N 1.616 121.553 119.914 0.039 0.000 2.709 7 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 7 V C -1.171 174.931 176.094 0.013 0.000 1.062 7 V CA -0.789 61.529 62.300 0.030 0.000 0.901 7 V CB 2.225 34.067 31.823 0.031 0.000 1.003 7 V HN 0.859 nan 8.190 nan 0.000 0.425 8 D N 3.473 123.880 120.400 0.011 0.000 2.460 8 D HA 0.596 5.236 4.640 -0.000 0.000 0.232 8 D C -0.020 176.275 176.300 -0.008 0.000 1.079 8 D CA -0.175 53.823 54.000 -0.004 0.000 0.864 8 D CB 1.452 42.253 40.800 0.003 0.000 1.048 8 D HN 0.791 nan 8.370 nan 0.000 0.523 9 A N 3.639 126.443 122.820 -0.027 0.000 2.736 9 A HA 0.643 4.962 4.320 -0.000 0.000 0.335 9 A C 0.688 178.242 177.584 -0.050 0.000 1.446 9 A CA -0.368 51.649 52.037 -0.032 0.000 1.028 9 A CB 0.202 19.175 19.000 -0.044 0.000 1.154 9 A HN 0.566 nan 8.150 nan 0.000 0.507 10 G N 0.235 109.020 108.800 -0.025 0.000 2.522 10 G HA2 0.438 4.398 3.960 -0.000 0.000 0.304 10 G HA3 0.438 4.398 3.960 -0.000 0.000 0.304 10 G C 0.998 175.889 174.900 -0.015 0.000 1.210 10 G CA -0.001 45.086 45.100 -0.022 0.000 0.960 10 G HN 0.769 nan 8.290 nan 0.000 0.497 11 G N -1.346 107.448 108.800 -0.010 0.000 2.471 11 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.219 11 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.219 11 G C 1.425 176.326 174.900 0.001 0.000 1.125 11 G CA 1.634 46.732 45.100 -0.003 0.000 0.775 11 G HN 0.573 nan 8.290 nan 0.000 0.548 12 T N -0.870 113.686 114.554 0.002 0.000 2.983 12 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 12 T C 0.798 175.502 174.700 0.006 0.000 1.037 12 T CA 0.996 63.099 62.100 0.005 0.000 1.142 12 T CB 0.182 69.054 68.868 0.006 0.000 0.876 12 T HN 0.481 nan 8.240 nan 0.000 0.455 13 K N 0.063 120.467 120.400 0.006 0.000 2.672 13 K HA 0.381 4.700 4.320 -0.000 0.000 0.295 13 K C -2.047 174.558 176.600 0.009 0.000 1.042 13 K CA -0.696 55.597 56.287 0.009 0.000 0.869 13 K CB 1.609 34.115 32.500 0.010 0.000 1.541 13 K HN -0.100 nan 8.250 nan 0.000 0.396 14 T N 1.789 116.351 114.554 0.013 0.000 2.861 14 T HA 0.493 4.842 4.350 -0.000 0.000 0.287 14 T C -1.481 173.230 174.700 0.019 0.000 1.003 14 T CA -0.786 61.322 62.100 0.014 0.000 0.977 14 T CB 1.389 70.269 68.868 0.019 0.000 0.996 14 T HN 0.464 nan 8.240 nan 0.000 0.448 15 K N 1.430 121.842 120.400 0.021 0.000 2.443 15 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 15 K C -1.134 175.487 176.600 0.035 0.000 0.933 15 K CA -0.705 55.599 56.287 0.029 0.000 0.792 15 K CB 2.385 34.904 32.500 0.031 0.000 1.185 15 K HN 0.679 nan 8.250 nan 0.000 0.425 16 A N 1.862 124.705 122.820 0.039 0.000 2.393 16 A HA 0.724 5.043 4.320 -0.000 0.000 0.306 16 A C -1.477 176.138 177.584 0.052 0.000 1.050 16 A CA -0.802 51.261 52.037 0.043 0.000 0.724 16 A CB 1.652 20.669 19.000 0.029 0.000 1.248 16 A HN 0.465 nan 8.150 nan 0.000 0.424 17 V N 1.692 121.654 119.914 0.080 0.000 2.680 17 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 17 V C 0.028 176.160 176.094 0.064 0.000 1.052 17 V CA 0.025 62.378 62.300 0.089 0.000 0.908 17 V CB 1.722 33.681 31.823 0.226 0.000 1.001 17 V HN 1.701 nan 8.190 nan 0.000 0.431 18 A N 5.429 128.169 122.820 -0.133 0.000 2.340 18 A HA 0.955 5.274 4.320 -0.000 0.000 0.331 18 A C -1.638 175.753 177.584 -0.321 0.000 1.140 18 A CA -0.440 51.515 52.037 -0.136 0.000 0.801 18 A CB 1.208 20.091 19.000 -0.194 0.000 1.234 18 A HN 0.950 nan 8.150 nan 0.000 0.469 19 Y N -0.271 120.005 120.300 -0.040 0.000 2.609 19 Y HA 0.381 4.931 4.550 -0.001 0.000 0.336 19 Y C -0.139 175.806 175.900 0.075 0.000 1.129 19 Y CA -0.803 57.314 58.100 0.028 0.000 1.040 19 Y CB 1.805 40.333 38.460 0.113 0.000 1.310 19 Y HN 0.901 nan 8.280 nan 0.000 0.460 20 D N -1.025 119.526 120.400 0.252 0.000 2.469 20 D HA 0.077 4.717 4.640 -0.000 0.000 0.278 20 D C 0.782 177.193 176.300 0.185 0.000 1.231 20 D CA -0.368 53.724 54.000 0.153 0.000 1.075 20 D CB 0.148 41.002 40.800 0.089 0.000 1.121 20 D HN 0.548 nan 8.370 nan 0.000 0.571 21 c N -1.276 117.343 118.600 0.033 0.000 2.626 21 c HA 0.207 4.777 4.570 -0.000 0.000 0.266 21 c C 1.274 175.304 174.090 -0.099 0.000 1.317 21 c CA 0.076 56.308 56.329 -0.162 0.000 1.716 21 c CB -1.609 40.795 42.510 -0.177 0.000 1.819 21 c HN 0.495 nan 8.230 nan 0.000 0.578 22 E N -0.062 120.176 120.200 0.064 0.000 2.465 22 E HA 0.278 4.627 4.350 -0.000 0.000 0.195 22 E C 1.362 178.075 176.600 0.188 0.000 1.028 22 E CA 0.754 57.210 56.400 0.093 0.000 0.899 22 E CB 0.116 29.856 29.700 0.067 0.000 1.032 22 E HN 0.563 nan 8.360 nan 0.000 0.468 23 G N 1.020 110.016 108.800 0.326 0.000 2.148 23 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 23 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 23 G C -0.157 174.986 174.900 0.404 0.000 0.981 23 G CA -0.083 45.212 45.100 0.324 0.000 0.670 23 G HN 0.204 nan 8.290 nan 0.000 0.528 24 N N 0.164 119.083 118.700 0.364 0.000 2.444 24 N HA 0.417 5.156 4.740 -0.000 0.000 0.271 24 N C 0.066 175.723 175.510 0.245 0.000 1.069 24 N CA -0.403 52.819 53.050 0.287 0.000 0.965 24 N CB 0.999 39.580 38.487 0.156 0.000 1.092 24 N HN 0.223 nan 8.380 nan 0.000 0.476 25 F N 2.474 122.400 119.950 -0.039 0.000 2.602 25 F HA 0.055 4.581 4.527 -0.001 0.000 0.367 25 F C 1.055 176.678 175.800 -0.295 0.000 1.126 25 F CA 0.407 58.108 58.000 -0.499 0.000 1.321 25 F CB 0.491 39.291 39.000 -0.333 0.000 1.094 25 F HN 0.490 nan 8.300 nan 0.000 0.594 26 I N 2.872 122.666 120.570 -1.293 0.000 4.433 26 I HA 0.368 4.538 4.170 -0.000 0.000 0.322 26 I C 0.863 176.356 176.117 -1.040 0.000 1.284 26 I CA 0.446 61.248 61.300 -0.830 0.000 1.269 26 I CB 0.433 38.167 38.000 -0.443 0.000 1.219 26 I HN 0.808 nan 8.210 nan 0.000 0.436 27 G N 1.644 109.427 108.800 -1.696 0.000 2.356 27 G HA2 0.299 4.259 3.960 -0.000 0.000 0.288 27 G HA3 0.299 4.259 3.960 -0.000 0.000 0.288 27 G C -1.811 172.856 174.900 -0.389 0.000 1.302 27 G CA -0.506 44.086 45.100 -0.847 0.000 0.887 27 G HN 0.236 nan 8.290 nan 0.000 0.521 28 E N -1.802 118.362 120.200 -0.060 0.000 2.409 28 E HA 0.669 5.019 4.350 -0.000 0.000 0.280 28 E C -0.352 176.263 176.600 0.026 0.000 1.079 28 E CA -0.753 55.660 56.400 0.021 0.000 0.840 28 E CB 1.511 31.291 29.700 0.133 0.000 1.309 28 E HN 1.872 nan 8.360 nan 0.000 0.447 29 G N -0.125 108.690 108.800 0.025 0.000 2.677 29 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 29 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 29 G C -1.497 173.417 174.900 0.024 0.000 1.435 29 G CA -0.240 44.872 45.100 0.020 0.000 0.826 29 G HN 0.457 nan 8.290 nan 0.000 0.491 30 S N -1.226 114.486 115.700 0.020 0.000 2.709 30 S HA 0.924 5.394 4.470 -0.000 0.000 0.302 30 S C -0.377 174.232 174.600 0.015 0.000 1.127 30 S CA 0.120 58.332 58.200 0.020 0.000 0.905 30 S CB 1.929 65.141 63.200 0.020 0.000 1.151 30 S HN 1.613 nan 8.310 nan 0.000 0.510 31 S N -0.590 115.119 115.700 0.015 0.000 2.656 31 S HA 0.575 5.044 4.470 -0.000 0.000 0.265 31 S C -0.064 174.545 174.600 0.015 0.000 1.132 31 S CA -0.156 58.052 58.200 0.014 0.000 0.819 31 S CB 0.289 63.497 63.200 0.014 0.000 1.119 31 S HN 1.261 nan 8.310 nan 0.000 0.476 32 G N 1.317 110.125 108.800 0.015 0.000 2.716 32 G HA2 0.455 4.415 3.960 -0.000 0.000 0.251 32 G HA3 0.455 4.415 3.960 -0.000 0.000 0.251 32 G C -2.731 172.180 174.900 0.018 0.000 1.224 32 G CA -0.777 44.333 45.100 0.015 0.000 0.891 32 G HN 0.543 nan 8.290 nan 0.000 0.561 33 P HA 0.031 nan 4.420 nan 0.000 0.268 33 P C 0.819 178.134 177.300 0.025 0.000 1.189 33 P CA 1.029 64.139 63.100 0.016 0.000 0.771 33 P CB 0.551 32.260 31.700 0.014 0.000 0.822 34 G N 0.877 109.686 108.800 0.014 0.000 3.079 34 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.233 34 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.233 34 G C 0.277 175.170 174.900 -0.011 0.000 1.062 34 G CA 0.027 45.139 45.100 0.020 0.000 0.809 34 G HN 0.539 nan 8.290 nan 0.000 0.535 35 N N 0.565 119.259 118.700 -0.010 0.000 2.415 35 N HA 0.148 4.888 4.740 -0.000 0.000 0.250 35 N C 1.373 176.897 175.510 0.025 0.000 1.127 35 N CA -0.741 52.301 53.050 -0.013 0.000 0.945 35 N CB 0.331 38.815 38.487 -0.005 0.000 1.196 35 N HN 0.308 nan 8.380 nan 0.000 0.499 36 Y N 3.262 123.484 120.300 -0.130 0.000 2.483 36 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 36 Y C 1.243 177.074 175.900 -0.116 0.000 1.143 36 Y CA 1.126 59.161 58.100 -0.107 0.000 1.289 36 Y CB -0.466 37.929 38.460 -0.108 0.000 0.983 36 Y HN 0.648 nan 8.280 nan 0.000 0.556 37 H N 0.632 119.374 119.070 -0.546 0.000 2.428 37 H HA 0.003 4.559 4.556 -0.001 0.000 0.296 37 H C 1.030 176.235 175.328 -0.206 0.000 1.062 37 H CA 1.422 57.176 56.048 -0.490 0.000 1.350 37 H CB -0.097 29.431 29.762 -0.390 0.000 1.403 37 H HN 0.638 nan 8.280 nan 0.000 0.533 38 N N -0.224 118.469 118.700 -0.012 0.000 2.373 38 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 38 N C 0.922 176.432 175.510 0.001 0.000 1.082 38 N CA 0.162 53.211 53.050 -0.001 0.000 0.885 38 N CB 1.090 39.579 38.487 0.003 0.000 0.977 38 N HN -0.045 nan 8.380 nan 0.000 0.462 39 V N -0.026 119.891 119.914 0.006 0.000 3.663 39 V HA 0.313 4.433 4.120 -0.000 0.000 0.353 39 V C -0.365 175.754 176.094 0.041 0.000 1.551 39 V CA 0.252 62.566 62.300 0.022 0.000 1.331 39 V CB 0.144 31.983 31.823 0.028 0.000 1.059 39 V HN 0.271 nan 8.190 nan 0.000 0.502 40 G N 0.676 109.503 108.800 0.046 0.000 2.850 40 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 40 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 40 G C 0.086 175.082 174.900 0.160 0.000 1.164 40 G CA -0.023 45.133 45.100 0.094 0.000 0.826 40 G HN 0.768 nan 8.290 nan 0.000 0.586 41 L N 2.236 123.605 121.223 0.242 0.000 1.997 41 L HA -0.104 4.235 4.340 -0.000 0.000 0.216 41 L C 3.084 179.990 176.870 0.060 0.000 1.074 41 L CA 3.787 58.718 54.840 0.151 0.000 0.763 41 L CB -1.031 41.028 42.059 0.001 0.000 0.890 41 L HN 1.317 nan 8.230 nan 0.000 0.434 42 T N -1.502 113.072 114.554 0.033 0.000 2.665 42 T HA -0.318 4.031 4.350 -0.000 0.000 0.268 42 T C 2.130 176.841 174.700 0.017 0.000 1.035 42 T CA 1.928 64.032 62.100 0.007 0.000 1.151 42 T CB -0.265 68.606 68.868 0.006 0.000 0.862 42 T HN 0.405 nan 8.240 nan 0.000 0.438 43 R N 0.886 121.408 120.500 0.037 0.000 2.066 43 R HA 0.222 4.562 4.340 -0.000 0.000 0.232 43 R C 2.571 178.900 176.300 0.047 0.000 1.131 43 R CA 1.857 57.978 56.100 0.035 0.000 0.955 43 R CB -1.219 29.102 30.300 0.036 0.000 0.851 43 R HN 0.440 nan 8.270 nan 0.000 0.432 44 A N 1.045 123.914 122.820 0.080 0.000 1.883 44 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 44 A C 2.119 179.765 177.584 0.103 0.000 1.186 44 A CA 1.709 53.812 52.037 0.111 0.000 0.624 44 A CB -0.640 18.472 19.000 0.187 0.000 0.822 44 A HN 0.322 nan 8.150 nan 0.000 0.444 45 I N -0.337 120.273 120.570 0.067 0.000 2.179 45 I HA -0.183 3.986 4.170 -0.000 0.000 0.242 45 I C 2.423 178.532 176.117 -0.013 0.000 1.088 45 I CA 1.756 63.049 61.300 -0.012 0.000 1.357 45 I CB -1.427 36.509 38.000 -0.107 0.000 1.051 45 I HN 0.297 nan 8.210 nan 0.000 0.409 46 E N 1.098 121.294 120.200 -0.007 0.000 2.153 46 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 46 E C 1.927 178.529 176.600 0.003 0.000 0.988 46 E CA 0.879 57.275 56.400 -0.008 0.000 0.811 46 E CB -0.208 29.489 29.700 -0.005 0.000 0.746 46 E HN 0.398 nan 8.360 nan 0.000 0.466 47 N N -0.076 118.634 118.700 0.017 0.000 2.135 47 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 47 N C 1.962 177.485 175.510 0.022 0.000 1.027 47 N CA 0.855 53.917 53.050 0.020 0.000 0.849 47 N CB -0.225 38.279 38.487 0.028 0.000 1.002 47 N HN 0.226 nan 8.380 nan 0.000 0.425 48 I N 1.577 122.167 120.570 0.034 0.000 2.208 48 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 48 I C 2.027 178.152 176.117 0.014 0.000 1.097 48 I CA 1.221 62.542 61.300 0.037 0.000 1.363 48 I CB -0.152 37.890 38.000 0.069 0.000 1.051 48 I HN 0.104 nan 8.210 nan 0.000 0.413 49 K N 0.256 120.655 120.400 -0.001 0.000 2.211 49 K HA -0.215 4.105 4.320 -0.000 0.000 0.203 49 K C 1.923 178.519 176.600 -0.007 0.000 1.050 49 K CA 1.182 57.461 56.287 -0.012 0.000 0.945 49 K CB -0.095 32.390 32.500 -0.025 0.000 0.732 49 K HN 0.255 nan 8.250 nan 0.000 0.451 50 E N 1.679 121.878 120.200 -0.002 0.000 2.007 50 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 50 E C 1.861 178.462 176.600 0.001 0.000 0.999 50 E CA 1.826 58.226 56.400 -0.001 0.000 0.811 50 E CB -0.309 29.394 29.700 0.004 0.000 0.762 50 E HN 0.189 nan 8.360 nan 0.000 0.450 51 A N 0.389 123.213 122.820 0.006 0.000 1.883 51 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 51 A C 2.602 180.187 177.584 0.002 0.000 1.186 51 A CA 2.042 54.084 52.037 0.008 0.000 0.624 51 A CB -1.047 17.963 19.000 0.016 0.000 0.822 51 A HN 0.234 nan 8.150 nan 0.000 0.444 52 V N 0.504 120.419 119.914 0.002 0.000 2.287 52 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 52 V C 2.589 178.675 176.094 -0.014 0.000 1.053 52 V CA 2.522 64.820 62.300 -0.003 0.000 1.027 52 V CB -0.738 31.085 31.823 -0.001 0.000 0.646 52 V HN 0.688 nan 8.190 nan 0.000 0.447 53 K N 1.381 121.773 120.400 -0.014 0.000 2.044 53 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 53 K C 1.875 178.461 176.600 -0.023 0.000 1.049 53 K CA 2.489 58.765 56.287 -0.018 0.000 0.927 53 K CB -0.622 31.869 32.500 -0.015 0.000 0.713 53 K HN 0.671 nan 8.250 nan 0.000 0.443 54 I N -2.812 117.746 120.570 -0.020 0.000 2.400 54 I HA 0.125 4.295 4.170 -0.000 0.000 0.248 54 I C 2.182 178.275 176.117 -0.040 0.000 1.109 54 I CA 1.001 62.287 61.300 -0.024 0.000 1.425 54 I CB -0.894 37.098 38.000 -0.013 0.000 1.094 54 I HN 0.071 nan 8.210 nan 0.000 0.425 55 A N 1.678 124.476 122.820 -0.038 0.000 1.940 55 A HA -0.139 4.180 4.320 -0.000 0.000 0.221 55 A C 2.200 179.711 177.584 -0.122 0.000 1.190 55 A CA 2.592 54.590 52.037 -0.065 0.000 0.647 55 A CB -0.835 18.141 19.000 -0.040 0.000 0.821 55 A HN 0.700 nan 8.150 nan 0.000 0.457 56 A N -2.387 120.378 122.820 -0.091 0.000 2.589 56 A HA 0.499 4.819 4.320 -0.000 0.000 0.283 56 A C 0.622 178.161 177.584 -0.073 0.000 1.187 56 A CA 0.263 52.239 52.037 -0.103 0.000 0.957 56 A CB -0.025 18.930 19.000 -0.075 0.000 1.175 56 A HN 0.269 nan 8.150 nan 0.000 0.532 57 K N 0.500 120.864 120.400 -0.060 0.000 4.989 57 K HA -0.005 4.315 4.320 -0.000 0.000 0.313 57 K C 0.698 177.276 176.600 -0.037 0.000 0.687 57 K CA 1.442 57.703 56.287 -0.043 0.000 0.840 57 K CB -1.525 30.950 32.500 -0.041 0.000 2.050 57 K HN 1.855 nan 8.250 nan 0.000 0.358 58 G N 1.556 110.338 108.800 -0.030 0.000 2.306 58 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.262 58 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.262 58 G C -1.258 173.627 174.900 -0.025 0.000 1.263 58 G CA -0.369 44.715 45.100 -0.026 0.000 1.088 58 G HN 0.458 nan 8.290 nan 0.000 0.489 59 E N 0.333 120.519 120.200 -0.022 0.000 2.398 59 E HA 0.610 4.960 4.350 -0.000 0.000 0.263 59 E C 0.542 177.130 176.600 -0.019 0.000 1.046 59 E CA 0.966 57.354 56.400 -0.020 0.000 0.908 59 E CB 1.151 30.841 29.700 -0.017 0.000 0.963 59 E HN 1.249 nan 8.360 nan 0.000 0.431 60 A N 3.163 125.975 122.820 -0.015 0.000 2.374 60 A HA 0.388 4.708 4.320 -0.000 0.000 0.317 60 A C -0.036 177.546 177.584 -0.003 0.000 1.094 60 A CA -0.616 51.416 52.037 -0.008 0.000 0.765 60 A CB 1.067 20.064 19.000 -0.004 0.000 1.268 60 A HN 0.680 nan 8.150 nan 0.000 0.438 61 D N 0.014 120.416 120.400 0.003 0.000 2.197 61 D HA 0.121 4.761 4.640 -0.000 0.000 0.212 61 D C 0.160 176.466 176.300 0.010 0.000 0.963 61 D CA 1.560 55.562 54.000 0.004 0.000 0.864 61 D CB 0.386 41.187 40.800 0.003 0.000 1.009 61 D HN 0.267 nan 8.370 nan 0.000 0.479 62 V N 1.276 121.204 119.914 0.024 0.000 2.735 62 V HA 0.422 4.541 4.120 -0.000 0.000 0.310 62 V C -0.272 175.850 176.094 0.046 0.000 1.061 62 V CA -0.751 61.570 62.300 0.035 0.000 0.913 62 V CB 2.859 34.709 31.823 0.046 0.000 1.005 62 V HN -0.213 nan 8.190 nan 0.000 0.428 63 V N 2.698 122.638 119.914 0.042 0.000 2.524 63 V HA 0.735 4.855 4.120 -0.000 0.000 0.297 63 V C 0.382 176.506 176.094 0.050 0.000 1.035 63 V CA -0.344 61.982 62.300 0.045 0.000 0.867 63 V CB 1.946 33.785 31.823 0.026 0.000 1.004 63 V HN 1.006 nan 8.190 nan 0.000 0.426 64 G N 5.483 114.320 108.800 0.061 0.000 2.368 64 G HA2 0.746 4.706 3.960 -0.000 0.000 0.320 64 G HA3 0.746 4.706 3.960 -0.000 0.000 0.320 64 G C -0.633 174.289 174.900 0.038 0.000 1.158 64 G CA -0.613 44.520 45.100 0.056 0.000 0.912 64 G HN 0.761 nan 8.290 nan 0.000 0.456 65 M N 2.048 121.661 119.600 0.022 0.000 2.457 65 M HA 0.745 5.225 4.480 -0.000 0.000 0.300 65 M C -0.251 176.024 176.300 -0.041 0.000 1.141 65 M CA -0.928 54.376 55.300 0.006 0.000 0.901 65 M CB 2.618 35.239 32.600 0.036 0.000 1.687 65 M HN 0.474 nan 8.290 nan 0.000 0.449 66 G N 2.106 110.872 108.800 -0.056 0.000 2.370 66 G HA2 0.629 4.589 3.960 -0.000 0.000 0.317 66 G HA3 0.629 4.589 3.960 -0.000 0.000 0.317 66 G C -1.230 173.601 174.900 -0.116 0.000 1.162 66 G CA -0.634 44.409 45.100 -0.096 0.000 0.922 66 G HN 0.630 nan 8.290 nan 0.000 0.454 67 V N 1.660 121.457 119.914 -0.194 0.000 2.540 67 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 67 V C 0.455 176.403 176.094 -0.242 0.000 1.035 67 V CA -0.998 61.131 62.300 -0.285 0.000 0.873 67 V CB 1.499 32.969 31.823 -0.589 0.000 0.992 67 V HN 1.047 nan 8.190 nan 0.000 0.428 68 A N 3.019 125.735 122.820 -0.174 0.000 2.331 68 A HA 0.743 5.063 4.320 -0.000 0.000 0.283 68 A C 1.186 178.713 177.584 -0.094 0.000 1.142 68 A CA 0.516 52.496 52.037 -0.095 0.000 0.812 68 A CB 0.491 19.462 19.000 -0.049 0.000 1.074 68 A HN 2.046 nan 8.150 nan 0.000 0.497 69 G N 0.887 109.680 108.800 -0.013 0.000 2.284 69 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 69 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 69 G C 0.235 175.230 174.900 0.158 0.000 0.998 69 G CA -0.017 45.175 45.100 0.153 0.000 0.651 69 G HN 0.804 nan 8.290 nan 0.000 0.489 70 L N 2.241 123.418 121.223 -0.077 0.000 2.727 70 L HA 0.292 4.632 4.340 -0.000 0.000 0.237 70 L C 0.428 177.397 176.870 0.166 0.000 1.370 70 L CA -0.311 54.413 54.840 -0.193 0.000 1.248 70 L CB 0.046 41.547 42.059 -0.929 0.000 1.556 70 L HN 0.059 nan 8.230 nan 0.000 0.420 71 D N 0.290 120.816 120.400 0.211 0.000 2.336 71 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 71 D C 0.807 177.263 176.300 0.260 0.000 1.061 71 D CA 0.376 54.496 54.000 0.200 0.000 0.875 71 D CB 0.508 41.356 40.800 0.079 0.000 0.904 71 D HN 0.505 nan 8.370 nan 0.000 0.525 72 S N -1.506 114.419 115.700 0.374 0.000 2.588 72 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 72 S C 0.560 175.463 174.600 0.505 0.000 1.157 72 S CA -0.924 57.500 58.200 0.373 0.000 0.824 72 S CB 2.844 66.225 63.200 0.302 0.000 1.126 72 S HN -0.145 nan 8.310 nan 0.000 0.464 73 K N -0.129 120.497 120.400 0.378 0.000 2.074 73 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 73 K C 1.724 178.553 176.600 0.382 0.000 1.048 73 K CA 1.870 58.360 56.287 0.338 0.000 0.926 73 K CB -0.451 32.168 32.500 0.198 0.000 0.713 73 K HN 0.575 nan 8.250 nan 0.000 0.444 74 F N 2.765 122.845 119.950 0.217 0.000 2.091 74 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 74 F C 1.726 177.650 175.800 0.207 0.000 1.103 74 F CA 1.995 60.106 58.000 0.185 0.000 1.228 74 F CB -0.365 38.734 39.000 0.166 0.000 0.984 74 F HN 0.159 nan 8.300 nan 0.000 0.477 75 D N -0.664 119.877 120.400 0.234 0.000 2.123 75 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 75 D C 2.135 178.383 176.300 -0.085 0.000 0.992 75 D CA 1.771 55.823 54.000 0.086 0.000 0.833 75 D CB -0.859 40.094 40.800 0.256 0.000 0.954 75 D HN 0.427 nan 8.370 nan 0.000 0.455 76 W N 1.851 123.156 121.300 0.009 0.000 2.355 76 W HA -0.090 4.569 4.660 -0.000 0.000 0.309 76 W C 2.536 179.022 176.519 -0.055 0.000 1.206 76 W CA 0.801 58.147 57.345 0.001 0.000 1.284 76 W CB -0.403 29.071 29.460 0.023 0.000 1.145 76 W HN 0.051 nan 8.180 nan 0.000 0.502 77 E N -0.293 119.991 120.200 0.140 0.000 2.153 77 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 77 E C 1.684 178.202 176.600 -0.136 0.000 0.988 77 E CA 1.372 57.779 56.400 0.013 0.000 0.811 77 E CB -0.399 29.312 29.700 0.019 0.000 0.746 77 E HN 0.331 nan 8.360 nan 0.000 0.466 78 N N 0.011 118.532 118.700 -0.299 0.000 2.135 78 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 78 N C 1.363 176.646 175.510 -0.379 0.000 1.027 78 N CA 0.804 53.603 53.050 -0.418 0.000 0.849 78 N CB -0.165 37.924 38.487 -0.663 0.000 1.002 78 N HN 0.083 nan 8.380 nan 0.000 0.425 79 F N 0.994 120.613 119.950 -0.551 0.000 2.179 79 F HA 0.019 4.545 4.527 -0.001 0.000 0.292 79 F C 2.165 177.787 175.800 -0.298 0.000 1.089 79 F CA 0.977 58.672 58.000 -0.508 0.000 1.295 79 F CB -0.694 37.940 39.000 -0.610 0.000 1.041 79 F HN -0.097 nan 8.300 nan 0.000 0.487 80 T N 2.102 116.575 114.554 -0.135 0.000 2.624 80 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 80 T C -0.504 174.072 174.700 -0.206 0.000 1.041 80 T CA 2.316 64.349 62.100 -0.111 0.000 1.159 80 T CB -1.416 67.519 68.868 0.111 0.000 0.863 80 T HN 0.181 nan 8.240 nan 0.000 0.434 81 P HA -0.114 nan 4.420 nan 0.000 0.212 81 P C 1.581 178.759 177.300 -0.203 0.000 1.174 81 P CA 0.855 63.862 63.100 -0.155 0.000 0.934 81 P CB -0.168 31.449 31.700 -0.138 0.000 0.791 82 L N -1.110 119.946 121.223 -0.279 0.000 2.093 82 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 82 L C 2.315 178.986 176.870 -0.332 0.000 1.085 82 L CA 1.894 56.568 54.840 -0.278 0.000 0.755 82 L CB -1.839 40.045 42.059 -0.292 0.000 0.904 82 L HN -0.113 nan 8.230 nan 0.000 0.435 83 A N -0.994 121.505 122.820 -0.534 0.000 1.908 83 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 83 A C 2.411 179.851 177.584 -0.241 0.000 1.181 83 A CA 2.016 53.743 52.037 -0.517 0.000 0.627 83 A CB -1.025 17.444 19.000 -0.886 0.000 0.818 83 A HN 0.587 nan 8.150 nan 0.000 0.445 84 S N -0.544 115.045 115.700 -0.184 0.000 2.547 84 S HA 0.052 4.522 4.470 -0.000 0.000 0.235 84 S C 1.274 175.827 174.600 -0.077 0.000 0.980 84 S CA 1.151 59.296 58.200 -0.091 0.000 0.941 84 S CB -0.469 62.696 63.200 -0.059 0.000 0.763 84 S HN 0.438 nan 8.310 nan 0.000 0.532 85 L N 0.384 121.546 121.223 -0.101 0.000 2.667 85 L HA 0.413 4.753 4.340 -0.000 0.000 0.232 85 L C 1.553 178.382 176.870 -0.069 0.000 1.138 85 L CA -0.006 54.788 54.840 -0.077 0.000 0.921 85 L CB -0.178 41.832 42.059 -0.081 0.000 1.180 85 L HN 0.297 nan 8.230 nan 0.000 0.487 86 I N 0.282 120.807 120.570 -0.074 0.000 2.676 86 I HA -0.028 4.142 4.170 -0.000 0.000 0.259 86 I C 1.041 177.136 176.117 -0.036 0.000 1.194 86 I CA 0.329 61.594 61.300 -0.058 0.000 1.473 86 I CB -0.014 37.951 38.000 -0.059 0.000 1.096 86 I HN 0.244 nan 8.210 nan 0.000 0.443 87 A N -0.347 122.455 122.820 -0.030 0.000 2.612 87 A HA 0.511 4.831 4.320 -0.000 0.000 0.293 87 A C -2.220 175.355 177.584 -0.015 0.000 1.075 87 A CA -0.871 51.155 52.037 -0.018 0.000 0.680 87 A CB 0.587 19.583 19.000 -0.007 0.000 1.279 87 A HN -0.206 nan 8.150 nan 0.000 0.411 88 P HA -0.104 nan 4.420 nan 0.000 0.217 88 P C 0.101 177.398 177.300 -0.004 0.000 1.148 88 P CA 1.655 64.749 63.100 -0.009 0.000 0.828 88 P CB 0.217 31.912 31.700 -0.007 0.000 0.783 89 K N -0.244 120.157 120.400 0.002 0.000 2.545 89 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 89 K C -1.815 174.795 176.600 0.015 0.000 0.948 89 K CA -0.745 55.547 56.287 0.010 0.000 0.827 89 K CB 1.117 33.625 32.500 0.014 0.000 1.128 89 K HN -0.332 nan 8.250 nan 0.000 0.429 90 V N 5.880 125.804 119.914 0.017 0.000 2.577 90 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 90 V C -0.744 175.373 176.094 0.039 0.000 1.042 90 V CA -0.814 61.499 62.300 0.022 0.000 0.872 90 V CB 1.578 33.403 31.823 0.003 0.000 0.998 90 V HN 0.652 nan 8.190 nan 0.000 0.423 91 I N 5.895 126.494 120.570 0.049 0.000 2.354 91 I HA 0.515 4.684 4.170 -0.000 0.000 0.292 91 I C -0.277 175.875 176.117 0.058 0.000 0.989 91 I CA 0.014 61.351 61.300 0.060 0.000 1.188 91 I CB 1.449 39.489 38.000 0.066 0.000 1.342 91 I HN 0.395 nan 8.210 nan 0.000 0.457 92 I N 5.963 126.585 120.570 0.087 0.000 2.433 92 I HA 0.515 4.684 4.170 -0.000 0.000 0.292 92 I C -0.261 175.909 176.117 0.089 0.000 1.001 92 I CA -0.585 60.767 61.300 0.087 0.000 1.119 92 I CB 1.410 39.501 38.000 0.151 0.000 1.289 92 I HN 0.484 nan 8.210 nan 0.000 0.438 93 Q N 3.094 122.858 119.800 -0.061 0.000 2.626 93 Q HA 0.429 4.769 4.340 -0.000 0.000 0.300 93 Q C -1.214 174.626 176.000 -0.267 0.000 0.988 93 Q CA -0.986 54.713 55.803 -0.174 0.000 0.761 93 Q CB 2.075 30.613 28.738 -0.334 0.000 1.494 93 Q HN 0.577 nan 8.270 nan 0.000 0.439 94 H N 0.911 119.920 119.070 -0.100 0.000 2.790 94 H HA -0.031 4.525 4.556 -0.001 0.000 0.358 94 H C 0.723 175.959 175.328 -0.152 0.000 1.103 94 H CA 0.236 56.214 56.048 -0.116 0.000 1.426 94 H CB 0.755 30.487 29.762 -0.050 0.000 1.424 94 H HN 0.573 nan 8.280 nan 0.000 0.599 95 D N 1.761 122.159 120.400 -0.003 0.000 2.309 95 D HA -0.119 4.520 4.640 -0.000 0.000 0.212 95 D C 1.955 178.239 176.300 -0.026 0.000 0.968 95 D CA 1.053 55.030 54.000 -0.038 0.000 0.882 95 D CB -0.733 40.045 40.800 -0.037 0.000 0.918 95 D HN 0.731 nan 8.370 nan 0.000 0.503 96 G N 0.515 109.316 108.800 0.002 0.000 2.421 96 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.217 96 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.217 96 G C 1.774 176.645 174.900 -0.048 0.000 1.143 96 G CA 0.650 45.749 45.100 -0.003 0.000 0.784 96 G HN 0.299 nan 8.290 nan 0.000 0.541 97 V N 2.330 122.163 119.914 -0.135 0.000 2.261 97 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 97 V C 2.818 178.706 176.094 -0.342 0.000 1.047 97 V CA 1.848 63.937 62.300 -0.353 0.000 1.015 97 V CB -0.544 30.876 31.823 -0.671 0.000 0.642 97 V HN 0.624 nan 8.190 nan 0.000 0.446 98 I N -0.271 120.174 120.570 -0.209 0.000 2.394 98 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 98 I C 2.413 178.513 176.117 -0.028 0.000 1.136 98 I CA 1.757 63.002 61.300 -0.093 0.000 1.425 98 I CB -0.752 37.215 38.000 -0.055 0.000 1.079 98 I HN 0.148 nan 8.210 nan 0.000 0.425 99 A N 2.063 124.862 122.820 -0.035 0.000 1.933 99 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 99 A C 2.438 180.019 177.584 -0.006 0.000 1.175 99 A CA 1.665 53.693 52.037 -0.014 0.000 0.628 99 A CB -0.803 18.195 19.000 -0.003 0.000 0.814 99 A HN 0.581 nan 8.150 nan 0.000 0.444 100 L N -0.954 120.278 121.223 0.015 0.000 2.005 100 L HA -0.063 4.276 4.340 -0.000 0.000 0.207 100 L C 2.282 179.255 176.870 0.172 0.000 1.072 100 L CA 1.970 56.858 54.840 0.080 0.000 0.744 100 L CB -1.139 40.999 42.059 0.130 0.000 0.895 100 L HN 0.533 nan 8.230 nan 0.000 0.433 101 F N 0.424 120.350 119.950 -0.040 0.000 2.269 101 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 101 F C 2.577 178.312 175.800 -0.110 0.000 1.082 101 F CA 0.380 58.341 58.000 -0.065 0.000 1.360 101 F CB -0.142 38.827 39.000 -0.052 0.000 1.041 101 F HN 0.281 nan 8.300 nan 0.000 0.512 102 A N -0.108 122.754 122.820 0.070 0.000 2.019 102 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 102 A C 1.982 179.495 177.584 -0.117 0.000 1.164 102 A CA 1.551 53.568 52.037 -0.033 0.000 0.644 102 A CB -0.288 18.689 19.000 -0.037 0.000 0.805 102 A HN 0.271 nan 8.150 nan 0.000 0.449 103 E N -1.126 118.948 120.200 -0.209 0.000 2.206 103 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 103 E C 2.095 178.475 176.600 -0.367 0.000 0.935 103 E CA 1.492 57.631 56.400 -0.435 0.000 0.875 103 E CB -0.776 28.326 29.700 -0.997 0.000 0.841 103 E HN 0.723 nan 8.360 nan 0.000 0.477 104 T N -0.852 113.565 114.554 -0.229 0.000 3.100 104 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 104 T C 1.233 175.862 174.700 -0.117 0.000 1.118 104 T CA 0.015 62.062 62.100 -0.089 0.000 1.058 104 T CB -0.258 68.644 68.868 0.058 0.000 0.953 104 T HN 0.165 nan 8.240 nan 0.000 0.515 105 L N 0.182 121.313 121.223 -0.153 0.000 4.040 105 L HA -0.213 4.127 4.340 -0.000 0.000 0.410 105 L C 1.411 178.065 176.870 -0.360 0.000 1.187 105 L CA 0.332 55.056 54.840 -0.193 0.000 0.956 105 L CB -2.422 39.560 42.059 -0.128 0.000 2.022 105 L HN 0.666 nan 8.230 nan 0.000 0.897 106 G N -2.111 106.246 108.800 -0.740 0.000 2.195 106 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 106 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 106 G C 0.241 174.696 174.900 -0.741 0.000 0.984 106 G CA 0.377 44.625 45.100 -1.420 0.000 0.633 106 G HN 0.372 nan 8.290 nan 0.000 0.525 107 E N 1.041 121.076 120.200 -0.275 0.000 2.314 107 E HA 0.450 4.799 4.350 -0.000 0.000 0.262 107 E C -2.228 174.513 176.600 0.235 0.000 1.093 107 E CA -1.984 54.425 56.400 0.015 0.000 0.908 107 E CB 0.374 30.077 29.700 0.006 0.000 1.091 107 E HN 0.121 nan 8.360 nan 0.000 0.425 108 P HA 0.160 nan 4.420 nan 0.000 0.266 108 P C -0.330 177.107 177.300 0.228 0.000 1.193 108 P CA 0.494 63.709 63.100 0.192 0.000 0.770 108 P CB 0.527 32.218 31.700 -0.016 0.000 0.836 109 G N -0.407 108.550 108.800 0.262 0.000 2.322 109 G HA2 0.450 4.409 3.960 -0.000 0.000 0.295 109 G HA3 0.450 4.409 3.960 -0.000 0.000 0.295 109 G C -2.107 172.953 174.900 0.267 0.000 1.369 109 G CA -0.429 44.832 45.100 0.269 0.000 0.821 109 G HN 0.404 nan 8.290 nan 0.000 0.536 110 V N -0.554 119.522 119.914 0.271 0.000 2.760 110 V HA 0.796 4.915 4.120 -0.000 0.000 0.309 110 V C -0.799 175.456 176.094 0.267 0.000 1.077 110 V CA -0.756 61.684 62.300 0.233 0.000 0.910 110 V CB 1.717 33.641 31.823 0.168 0.000 1.008 110 V HN 1.192 nan 8.190 nan 0.000 0.424 111 V N 5.482 125.529 119.914 0.221 0.000 2.760 111 V HA 0.681 4.800 4.120 -0.000 0.000 0.309 111 V C -0.998 175.182 176.094 0.143 0.000 1.077 111 V CA -0.335 62.081 62.300 0.193 0.000 0.910 111 V CB 2.458 34.382 31.823 0.167 0.000 1.008 111 V HN 0.633 nan 8.190 nan 0.000 0.424 112 V N 7.794 127.770 119.914 0.104 0.000 2.394 112 V HA 0.540 4.659 4.120 -0.000 0.000 0.282 112 V C -0.119 176.058 176.094 0.137 0.000 1.031 112 V CA -0.320 62.062 62.300 0.137 0.000 0.881 112 V CB 1.480 33.388 31.823 0.142 0.000 0.982 112 V HN 0.698 nan 8.190 nan 0.000 0.451 113 I N 4.462 125.125 120.570 0.154 0.000 2.390 113 I HA 0.626 4.796 4.170 -0.000 0.000 0.283 113 I C 0.199 176.403 176.117 0.144 0.000 1.016 113 I CA -0.376 61.009 61.300 0.142 0.000 1.151 113 I CB 1.543 39.592 38.000 0.083 0.000 1.293 113 I HN 0.651 nan 8.210 nan 0.000 0.458 114 A N 4.936 127.858 122.820 0.171 0.000 2.328 114 A HA 0.821 5.141 4.320 -0.000 0.000 0.318 114 A C 0.234 177.779 177.584 -0.065 0.000 1.347 114 A CA -0.250 51.794 52.037 0.012 0.000 0.842 114 A CB 0.598 19.505 19.000 -0.154 0.000 1.148 114 A HN 0.810 nan 8.150 nan 0.000 0.499 115 G N 0.449 109.237 108.800 -0.020 0.000 3.244 115 G HA2 0.362 4.321 3.960 -0.000 0.000 0.197 115 G HA3 0.362 4.321 3.960 -0.000 0.000 0.197 115 G C 1.199 176.100 174.900 0.001 0.000 1.531 115 G CA 0.719 45.804 45.100 -0.023 0.000 0.747 115 G HN 0.808 nan 8.290 nan 0.000 0.763 116 T N -1.335 113.240 114.554 0.035 0.000 2.857 116 T HA 0.319 4.668 4.350 -0.000 0.000 0.266 116 T C 1.313 176.085 174.700 0.120 0.000 1.048 116 T CA 1.351 63.498 62.100 0.078 0.000 1.139 116 T CB -0.274 68.632 68.868 0.065 0.000 0.874 116 T HN 0.741 nan 8.240 nan 0.000 0.455 117 G N 0.507 109.357 108.800 0.083 0.000 3.016 117 G HA2 0.598 4.558 3.960 -0.000 0.000 0.270 117 G HA3 0.598 4.558 3.960 -0.000 0.000 0.270 117 G C -0.969 173.975 174.900 0.073 0.000 1.352 117 G CA -0.361 44.794 45.100 0.092 0.000 1.060 117 G HN 0.783 nan 8.290 nan 0.000 0.538 118 S N -2.556 113.185 115.700 0.068 0.000 2.550 118 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 118 S C -1.388 173.248 174.600 0.060 0.000 1.145 118 S CA -0.563 57.677 58.200 0.067 0.000 0.852 118 S CB 1.848 65.089 63.200 0.068 0.000 1.119 118 S HN 1.803 nan 8.310 nan 0.000 0.465 119 V N 0.865 120.825 119.914 0.078 0.000 3.236 119 V HA 0.681 4.801 4.120 -0.000 0.000 0.287 119 V C -1.968 174.188 176.094 0.103 0.000 1.491 119 V CA -0.538 61.803 62.300 0.069 0.000 1.037 119 V CB 2.045 33.890 31.823 0.037 0.000 1.160 119 V HN 1.131 nan 8.190 nan 0.000 0.453 120 V N 4.911 124.888 119.914 0.106 0.000 2.376 120 V HA 0.617 4.737 4.120 -0.000 0.000 0.287 120 V C -0.494 175.677 176.094 0.128 0.000 1.015 120 V CA -0.589 61.794 62.300 0.139 0.000 0.834 120 V CB 1.493 33.416 31.823 0.167 0.000 1.001 120 V HN 0.852 nan 8.190 nan 0.000 0.428 121 E N 3.099 123.378 120.200 0.132 0.000 2.204 121 E HA 0.744 5.094 4.350 -0.000 0.000 0.276 121 E C 0.103 176.819 176.600 0.194 0.000 0.974 121 E CA -0.344 56.143 56.400 0.145 0.000 0.815 121 E CB 2.837 32.607 29.700 0.116 0.000 1.119 121 E HN 0.794 nan 8.360 nan 0.000 0.393 122 G N 1.196 110.137 108.800 0.234 0.000 2.659 122 G HA2 0.459 4.418 3.960 -0.000 0.000 0.296 122 G HA3 0.459 4.418 3.960 -0.000 0.000 0.296 122 G C -2.062 173.038 174.900 0.333 0.000 1.369 122 G CA -0.548 44.703 45.100 0.252 0.000 0.937 122 G HN 0.343 nan 8.290 nan 0.000 0.485 123 Y N 0.841 121.221 120.300 0.134 0.000 2.373 123 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 123 Y C 0.586 176.479 175.900 -0.012 0.000 0.979 123 Y CA -1.369 56.731 58.100 -0.001 0.000 1.080 123 Y CB 1.819 40.334 38.460 0.093 0.000 1.190 123 Y HN 0.629 nan 8.280 nan 0.000 0.446 124 N N 3.137 121.497 118.700 -0.568 0.000 2.238 124 N HA 0.337 5.077 4.740 -0.000 0.000 0.222 124 N C 0.911 176.018 175.510 -0.672 0.000 1.133 124 N CA 0.240 53.010 53.050 -0.466 0.000 0.854 124 N CB 0.734 39.071 38.487 -0.251 0.000 1.041 124 N HN 0.978 nan 8.380 nan 0.000 0.510 125 G N 0.905 108.845 108.800 -1.433 0.000 2.268 125 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.240 125 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.240 125 G C 0.957 175.526 174.900 -0.551 0.000 1.010 125 G CA 0.565 45.126 45.100 -0.899 0.000 0.618 125 G HN 0.358 nan 8.290 nan 0.000 0.516 126 K N 0.333 120.423 120.400 -0.517 0.000 2.493 126 K HA 0.287 4.606 4.320 -0.000 0.000 0.201 126 K C 0.723 177.255 176.600 -0.113 0.000 1.355 126 K CA 1.204 57.379 56.287 -0.187 0.000 0.953 126 K CB 0.513 32.939 32.500 -0.123 0.000 1.316 126 K HN 0.684 nan 8.250 nan 0.000 0.522 127 E N -0.414 119.661 120.200 -0.209 0.000 2.408 127 E HA 0.274 4.623 4.350 -0.000 0.000 0.275 127 E C -1.128 175.412 176.600 -0.099 0.000 0.935 127 E CA -0.759 55.601 56.400 -0.068 0.000 0.775 127 E CB 1.204 30.914 29.700 0.017 0.000 1.277 127 E HN -0.186 nan 8.360 nan 0.000 0.455 128 F N 0.707 120.798 119.950 0.236 0.000 2.394 128 F HA 0.381 4.908 4.527 -0.000 0.000 0.340 128 F C 0.003 175.894 175.800 0.151 0.000 1.105 128 F CA -0.682 57.461 58.000 0.238 0.000 1.124 128 F CB 0.864 39.985 39.000 0.201 0.000 1.145 128 F HN 0.231 nan 8.300 nan 0.000 0.505 129 L N 2.954 124.356 121.223 0.298 0.000 2.303 129 L HA 0.708 5.047 4.340 -0.000 0.000 0.266 129 L C -0.419 176.563 176.870 0.187 0.000 1.011 129 L CA -1.043 53.916 54.840 0.199 0.000 0.818 129 L CB 1.943 44.085 42.059 0.140 0.000 1.326 129 L HN 0.654 nan 8.230 nan 0.000 0.435 130 R N 0.429 121.015 120.500 0.143 0.000 2.634 130 R HA 0.774 5.114 4.340 -0.000 0.000 0.263 130 R C -2.175 174.186 176.300 0.101 0.000 1.060 130 R CA -0.613 55.550 56.100 0.105 0.000 0.898 130 R CB 1.951 32.271 30.300 0.033 0.000 1.253 130 R HN 0.469 nan 8.270 nan 0.000 0.461 131 V N 0.475 120.443 119.914 0.091 0.000 2.841 131 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 131 V C 0.381 176.495 176.094 0.034 0.000 1.090 131 V CA 0.312 62.650 62.300 0.062 0.000 0.930 131 V CB 0.991 32.863 31.823 0.081 0.000 1.014 131 V HN 1.268 nan 8.190 nan 0.000 0.425 132 G N 2.390 111.193 108.800 0.004 0.000 2.601 132 G HA2 0.308 4.268 3.960 -0.000 0.000 0.252 132 G HA3 0.308 4.268 3.960 -0.000 0.000 0.252 132 G C 0.999 175.898 174.900 -0.002 0.000 1.294 132 G CA 0.598 45.698 45.100 -0.000 0.000 0.912 132 G HN 2.920 nan 8.290 nan 0.000 0.574 133 G N -2.095 106.706 108.800 0.003 0.000 2.246 133 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.273 133 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.273 133 G C 0.712 175.596 174.900 -0.026 0.000 1.055 133 G CA 1.287 46.384 45.100 -0.006 0.000 0.851 133 G HN 1.257 nan 8.290 nan 0.000 0.500 134 R N -0.033 120.446 120.500 -0.035 0.000 2.586 134 R HA 0.498 4.838 4.340 -0.000 0.000 0.336 134 R C 1.144 177.380 176.300 -0.107 0.000 1.060 134 R CA 0.359 56.422 56.100 -0.061 0.000 1.079 134 R CB -0.031 30.234 30.300 -0.059 0.000 1.317 134 R HN 1.789 nan 8.270 nan 0.000 0.568 135 G N 0.781 109.525 108.800 -0.093 0.000 2.629 135 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 135 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 135 G C 0.653 175.454 174.900 -0.164 0.000 1.232 135 G CA -0.369 44.642 45.100 -0.149 0.000 0.803 135 G HN 0.223 nan 8.290 nan 0.000 0.638 136 W N 0.901 122.062 121.300 -0.232 0.000 2.342 136 W HA -0.043 4.616 4.660 -0.001 0.000 0.297 136 W C 1.686 178.098 176.519 -0.178 0.000 1.213 136 W CA 1.747 58.861 57.345 -0.385 0.000 1.251 136 W CB -0.761 28.092 29.460 -1.011 0.000 1.136 136 W HN 0.684 nan 8.180 nan 0.000 0.526 137 L N 1.487 122.119 121.223 -0.985 0.000 2.068 137 L HA 0.039 4.378 4.340 -0.000 0.000 0.204 137 L C 2.526 179.214 176.870 -0.304 0.000 1.076 137 L CA 1.795 56.180 54.840 -0.758 0.000 0.753 137 L CB -0.876 40.450 42.059 -1.222 0.000 0.910 137 L HN -0.082 nan 8.230 nan 0.000 0.439 138 L N -1.914 119.126 121.223 -0.305 0.000 2.375 138 L HA 0.118 4.458 4.340 -0.000 0.000 0.215 138 L C 1.534 178.365 176.870 -0.066 0.000 1.108 138 L CA 0.523 55.269 54.840 -0.156 0.000 0.830 138 L CB -0.212 41.748 42.059 -0.164 0.000 0.959 138 L HN 0.324 nan 8.230 nan 0.000 0.457 139 S N -1.923 113.748 115.700 -0.047 0.000 4.205 139 S HA 0.235 4.705 4.470 -0.000 0.000 0.268 139 S C -0.998 173.656 174.600 0.090 0.000 1.082 139 S CA -0.294 57.913 58.200 0.012 0.000 1.431 139 S CB 0.493 63.680 63.200 -0.022 0.000 1.370 139 S HN 0.269 nan 8.310 nan 0.000 0.740 140 D N 1.988 122.429 120.400 0.069 0.000 2.723 140 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 140 D C -1.111 175.255 176.300 0.110 0.000 1.138 140 D CA 1.022 55.089 54.000 0.112 0.000 0.676 140 D CB -1.747 39.157 40.800 0.173 0.000 1.069 140 D HN 0.392 nan 8.370 nan 0.000 0.430 141 D N -0.117 120.258 120.400 -0.041 0.000 2.472 141 D HA 0.377 5.016 4.640 -0.000 0.000 0.237 141 D C 1.836 177.872 176.300 -0.440 0.000 1.141 141 D CA 1.520 55.278 54.000 -0.404 0.000 0.875 141 D CB 0.437 41.026 40.800 -0.353 0.000 1.192 141 D HN 0.357 nan 8.370 nan 0.000 0.450 142 G N 1.388 109.648 108.800 -0.900 0.000 2.175 142 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.265 142 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.265 142 G C 0.525 175.438 174.900 0.023 0.000 0.979 142 G CA 0.920 45.818 45.100 -0.336 0.000 0.663 142 G HN 0.737 nan 8.290 nan 0.000 0.533 143 S N -0.818 114.944 115.700 0.103 0.000 2.655 143 S HA 0.773 5.242 4.470 -0.000 0.000 0.265 143 S C 1.792 176.486 174.600 0.157 0.000 1.240 143 S CA 0.374 58.642 58.200 0.113 0.000 0.986 143 S CB 1.672 64.985 63.200 0.188 0.000 0.985 143 S HN 1.561 nan 8.310 nan 0.000 0.562 144 A N 0.240 123.104 122.820 0.073 0.000 1.933 144 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 144 A C 1.947 179.610 177.584 0.131 0.000 1.175 144 A CA 1.683 53.755 52.037 0.059 0.000 0.628 144 A CB -1.460 17.551 19.000 0.019 0.000 0.814 144 A HN 1.001 nan 8.150 nan 0.000 0.444 145 Y N -1.457 118.910 120.300 0.110 0.000 2.145 145 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 145 Y C 2.190 178.192 175.900 0.170 0.000 1.145 145 Y CA 2.055 60.225 58.100 0.118 0.000 1.148 145 Y CB -0.549 37.994 38.460 0.138 0.000 0.981 145 Y HN 0.510 nan 8.280 nan 0.000 0.507 146 W N 0.593 121.985 121.300 0.154 0.000 2.335 146 W HA -0.253 4.407 4.660 -0.000 0.000 0.311 146 W C 2.627 179.130 176.519 -0.026 0.000 1.213 146 W CA 3.296 60.697 57.345 0.094 0.000 1.274 146 W CB -0.632 28.914 29.460 0.143 0.000 1.148 146 W HN 0.065 nan 8.180 nan 0.000 0.498 147 V N 0.146 120.293 119.914 0.389 0.000 2.548 147 V HA 0.028 4.148 4.120 -0.000 0.000 0.249 147 V C 1.918 177.965 176.094 -0.079 0.000 1.055 147 V CA 2.320 64.733 62.300 0.189 0.000 1.065 147 V CB -1.421 30.580 31.823 0.296 0.000 0.681 147 V HN 0.233 nan 8.190 nan 0.000 0.462 148 G N 0.366 109.098 108.800 -0.113 0.000 2.418 148 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 148 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 148 G C 1.738 176.473 174.900 -0.275 0.000 1.158 148 G CA 0.945 45.937 45.100 -0.180 0.000 0.771 148 G HN 0.611 nan 8.290 nan 0.000 0.545 149 R N 0.231 120.478 120.500 -0.421 0.000 2.066 149 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 149 R C 2.446 178.541 176.300 -0.341 0.000 1.131 149 R CA 1.268 57.123 56.100 -0.408 0.000 0.955 149 R CB -0.168 29.840 30.300 -0.487 0.000 0.851 149 R HN 0.050 nan 8.270 nan 0.000 0.432 150 K N 0.591 120.723 120.400 -0.447 0.000 2.063 150 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 150 K C 2.021 178.480 176.600 -0.236 0.000 1.048 150 K CA 1.573 57.615 56.287 -0.409 0.000 0.928 150 K CB -0.498 31.659 32.500 -0.571 0.000 0.713 150 K HN 0.340 nan 8.250 nan 0.000 0.442 151 A N 1.382 124.084 122.820 -0.196 0.000 1.877 151 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 151 A C 2.406 179.905 177.584 -0.142 0.000 1.186 151 A CA 1.222 53.177 52.037 -0.137 0.000 0.620 151 A CB -0.671 18.256 19.000 -0.122 0.000 0.822 151 A HN 0.185 nan 8.150 nan 0.000 0.443 152 L N -0.933 120.189 121.223 -0.168 0.000 2.012 152 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 152 L C 2.929 179.729 176.870 -0.118 0.000 1.073 152 L CA 1.816 56.562 54.840 -0.157 0.000 0.748 152 L CB -0.488 41.490 42.059 -0.135 0.000 0.891 152 L HN 0.377 nan 8.230 nan 0.000 0.431 153 R N -0.153 120.274 120.500 -0.122 0.000 2.096 153 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 153 R C 2.301 178.558 176.300 -0.072 0.000 1.127 153 R CA 1.419 57.462 56.100 -0.096 0.000 0.968 153 R CB -0.297 29.934 30.300 -0.115 0.000 0.861 153 R HN 0.114 nan 8.270 nan 0.000 0.440 154 K N 0.928 121.281 120.400 -0.078 0.000 2.097 154 K HA -0.068 4.251 4.320 -0.000 0.000 0.205 154 K C 1.797 178.391 176.600 -0.010 0.000 1.050 154 K CA 1.124 57.383 56.287 -0.046 0.000 0.938 154 K CB -0.196 32.275 32.500 -0.049 0.000 0.718 154 K HN -0.049 nan 8.250 nan 0.000 0.442 155 V N 1.203 121.108 119.914 -0.015 0.000 2.490 155 V HA -0.191 3.928 4.120 -0.000 0.000 0.250 155 V C 2.282 178.418 176.094 0.070 0.000 1.061 155 V CA 1.633 63.961 62.300 0.046 0.000 1.064 155 V CB -0.414 31.371 31.823 -0.063 0.000 0.670 155 V HN 0.380 nan 8.190 nan 0.000 0.461 156 L N -0.504 120.723 121.223 0.007 0.000 2.056 156 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 156 L C 2.609 179.490 176.870 0.018 0.000 1.078 156 L CA 1.711 56.559 54.840 0.012 0.000 0.749 156 L CB -0.242 41.807 42.059 -0.017 0.000 0.901 156 L HN 0.261 nan 8.230 nan 0.000 0.433 157 K N -0.220 120.182 120.400 0.003 0.000 2.074 157 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 157 K C 2.032 178.628 176.600 -0.005 0.000 1.048 157 K CA 1.880 58.164 56.287 -0.005 0.000 0.926 157 K CB -0.246 32.246 32.500 -0.014 0.000 0.713 157 K HN 0.274 nan 8.250 nan 0.000 0.444 158 M N -0.619 118.985 119.600 0.007 0.000 2.117 158 M HA -0.167 4.312 4.480 -0.000 0.000 0.262 158 M C 2.186 178.450 176.300 -0.060 0.000 1.065 158 M CA 1.577 56.855 55.300 -0.036 0.000 1.114 158 M CB -0.350 32.239 32.600 -0.019 0.000 1.361 158 M HN 0.142 nan 8.290 nan 0.000 0.408 159 M N 0.007 119.627 119.600 0.034 0.000 2.117 159 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 159 M C 1.262 177.563 176.300 0.001 0.000 1.065 159 M CA 1.408 56.734 55.300 0.043 0.000 1.114 159 M CB -0.735 31.934 32.600 0.116 0.000 1.361 159 M HN 0.166 nan 8.290 nan 0.000 0.408 160 D N -0.129 120.273 120.400 0.003 0.000 2.350 160 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 160 D C 1.377 177.666 176.300 -0.018 0.000 0.968 160 D CA 1.271 55.269 54.000 -0.004 0.000 0.894 160 D CB -0.172 40.627 40.800 -0.001 0.000 0.909 160 D HN 0.603 nan 8.370 nan 0.000 0.520 161 G N 0.267 109.047 108.800 -0.034 0.000 2.136 161 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.242 161 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.242 161 G C 0.995 175.874 174.900 -0.035 0.000 0.989 161 G CA 0.353 45.427 45.100 -0.045 0.000 0.682 161 G HN 0.402 nan 8.290 nan 0.000 0.522 162 L N -0.640 120.566 121.223 -0.028 0.000 2.395 162 L HA 0.320 4.660 4.340 -0.000 0.000 0.218 162 L C 1.206 178.061 176.870 -0.026 0.000 1.130 162 L CA 0.942 55.769 54.840 -0.022 0.000 0.826 162 L CB 0.022 42.071 42.059 -0.016 0.000 0.941 162 L HN 0.405 nan 8.230 nan 0.000 0.451 163 E N -0.956 119.224 120.200 -0.034 0.000 2.390 163 E HA 0.261 4.611 4.350 -0.000 0.000 0.277 163 E C -1.043 175.525 176.600 -0.054 0.000 0.939 163 E CA -0.895 55.484 56.400 -0.035 0.000 0.769 163 E CB 1.266 30.950 29.700 -0.026 0.000 1.251 163 E HN -0.027 nan 8.360 nan 0.000 0.450 164 N N 1.844 120.513 118.700 -0.051 0.000 2.492 164 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 164 N C -0.573 174.886 175.510 -0.085 0.000 1.215 164 N CA 0.323 53.332 53.050 -0.069 0.000 0.923 164 N CB 0.568 39.025 38.487 -0.049 0.000 1.092 164 N HN 0.256 nan 8.380 nan 0.000 0.448 165 K N 0.800 121.114 120.400 -0.144 0.000 2.350 165 K HA 0.151 4.470 4.320 -0.000 0.000 0.279 165 K C 0.650 177.205 176.600 -0.075 0.000 1.027 165 K CA -0.071 56.106 56.287 -0.184 0.000 0.969 165 K CB 0.522 32.776 32.500 -0.410 0.000 0.954 165 K HN 0.619 nan 8.250 nan 0.000 0.474 166 T N -1.200 113.351 114.554 -0.005 0.000 2.883 166 T HA 0.231 4.580 4.350 -0.000 0.000 0.284 166 T C 1.012 175.750 174.700 0.062 0.000 1.041 166 T CA -0.913 61.199 62.100 0.021 0.000 1.007 166 T CB 0.708 69.590 68.868 0.023 0.000 1.220 166 T HN 0.416 nan 8.240 nan 0.000 0.552 167 I N 0.673 121.272 120.570 0.048 0.000 2.399 167 I HA -0.067 4.103 4.170 -0.000 0.000 0.254 167 I C 1.929 178.081 176.117 0.058 0.000 1.146 167 I CA 1.161 62.493 61.300 0.053 0.000 1.412 167 I CB -0.922 37.098 38.000 0.033 0.000 1.076 167 I HN 0.699 nan 8.210 nan 0.000 0.432 168 L N -0.019 121.236 121.223 0.054 0.000 2.043 168 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 168 L C 2.347 179.237 176.870 0.032 0.000 1.075 168 L CA 2.148 57.007 54.840 0.031 0.000 0.752 168 L CB -1.323 40.753 42.059 0.028 0.000 0.891 168 L HN 0.467 nan 8.230 nan 0.000 0.432 169 Y N 0.932 121.201 120.300 -0.051 0.000 2.014 169 Y HA -0.399 4.151 4.550 -0.001 0.000 0.272 169 Y C 2.387 178.245 175.900 -0.070 0.000 1.164 169 Y CA 2.579 60.642 58.100 -0.062 0.000 1.114 169 Y CB -0.678 37.752 38.460 -0.050 0.000 0.961 169 Y HN 0.415 nan 8.280 nan 0.000 0.489 170 N N -0.214 118.486 118.700 0.001 0.000 2.166 170 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 170 N C 1.694 177.121 175.510 -0.139 0.000 1.019 170 N CA 1.587 54.576 53.050 -0.102 0.000 0.856 170 N CB -0.243 38.257 38.487 0.022 0.000 0.993 170 N HN 0.285 nan 8.380 nan 0.000 0.426 171 K N 0.026 120.372 120.400 -0.089 0.000 2.057 171 K HA -0.034 4.285 4.320 -0.000 0.000 0.207 171 K C 1.750 178.263 176.600 -0.144 0.000 1.049 171 K CA 0.750 56.982 56.287 -0.092 0.000 0.931 171 K CB -0.204 32.264 32.500 -0.052 0.000 0.714 171 K HN -0.027 nan 8.250 nan 0.000 0.440 172 V N 1.151 120.954 119.914 -0.185 0.000 2.307 172 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 172 V C 2.087 177.985 176.094 -0.326 0.000 1.045 172 V CA 1.533 63.686 62.300 -0.245 0.000 1.024 172 V CB -0.382 31.288 31.823 -0.254 0.000 0.651 172 V HN 0.274 nan 8.190 nan 0.000 0.449 173 L N -0.432 120.569 121.223 -0.370 0.000 2.079 173 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 173 L C 2.567 179.267 176.870 -0.284 0.000 1.081 173 L CA 1.749 56.357 54.840 -0.386 0.000 0.752 173 L CB -0.652 41.129 42.059 -0.463 0.000 0.896 173 L HN 0.309 nan 8.230 nan 0.000 0.433 174 K N -0.647 119.623 120.400 -0.216 0.000 2.103 174 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 174 K C 2.091 178.605 176.600 -0.143 0.000 1.052 174 K CA 1.618 57.816 56.287 -0.150 0.000 0.945 174 K CB -0.251 32.185 32.500 -0.106 0.000 0.722 174 K HN 0.245 nan 8.250 nan 0.000 0.443 175 T N 2.193 116.650 114.554 -0.162 0.000 2.746 175 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 175 T C 1.745 176.348 174.700 -0.162 0.000 1.039 175 T CA 1.339 63.356 62.100 -0.139 0.000 1.142 175 T CB -0.196 68.589 68.868 -0.139 0.000 0.866 175 T HN 0.394 nan 8.240 nan 0.000 0.444 176 I N -0.659 119.735 120.570 -0.292 0.000 3.861 176 I HA 0.366 4.536 4.170 -0.000 0.000 0.329 176 I C 0.363 176.321 176.117 -0.265 0.000 1.321 176 I CA -0.265 60.803 61.300 -0.386 0.000 1.126 176 I CB -0.691 36.675 38.000 -1.057 0.000 1.018 176 I HN 0.029 nan 8.210 nan 0.000 0.407 177 N N 1.507 120.101 118.700 -0.178 0.000 2.705 177 N HA -0.169 4.571 4.740 -0.000 0.000 0.255 177 N C -1.160 174.282 175.510 -0.114 0.000 1.008 177 N CA 0.670 53.655 53.050 -0.109 0.000 0.742 177 N CB -1.113 37.351 38.487 -0.038 0.000 0.906 177 N HN 0.389 nan 8.380 nan 0.000 0.541 178 V N 1.087 120.889 119.914 -0.187 0.000 2.628 178 V HA 0.463 4.582 4.120 -0.000 0.000 0.306 178 V C 0.972 176.978 176.094 -0.147 0.000 1.045 178 V CA -0.647 61.556 62.300 -0.162 0.000 0.905 178 V CB 1.900 33.571 31.823 -0.253 0.000 0.997 178 V HN 0.320 nan 8.190 nan 0.000 0.436 179 K N 1.359 121.705 120.400 -0.090 0.000 2.491 179 K HA 0.262 4.581 4.320 -0.000 0.000 0.211 179 K C -0.456 176.120 176.600 -0.039 0.000 1.210 179 K CA 0.103 56.347 56.287 -0.071 0.000 1.003 179 K CB 0.818 33.293 32.500 -0.041 0.000 1.009 179 K HN 0.719 nan 8.250 nan 0.000 0.577 180 D N 0.245 120.626 120.400 -0.030 0.000 2.423 180 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 180 D C 0.786 177.087 176.300 0.001 0.000 1.011 180 D CA -0.491 53.508 54.000 -0.001 0.000 0.963 180 D CB 2.084 42.891 40.800 0.011 0.000 1.349 180 D HN -0.100 nan 8.370 nan 0.000 0.508 181 L N 1.512 122.749 121.223 0.022 0.000 2.056 181 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 181 L C 1.258 178.149 176.870 0.036 0.000 1.078 181 L CA 1.890 56.746 54.840 0.027 0.000 0.749 181 L CB -0.362 41.720 42.059 0.037 0.000 0.901 181 L HN 0.337 nan 8.230 nan 0.000 0.433 182 D N -0.103 120.321 120.400 0.040 0.000 2.123 182 D HA -0.197 4.442 4.640 -0.000 0.000 0.196 182 D C 2.115 178.453 176.300 0.064 0.000 0.992 182 D CA 1.522 55.554 54.000 0.053 0.000 0.833 182 D CB 0.026 40.852 40.800 0.043 0.000 0.954 182 D HN 0.531 nan 8.370 nan 0.000 0.455 183 E N -0.301 119.927 120.200 0.046 0.000 2.106 183 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 183 E C 2.025 178.673 176.600 0.081 0.000 0.984 183 E CA 0.156 56.591 56.400 0.057 0.000 0.806 183 E CB -0.007 29.707 29.700 0.023 0.000 0.750 183 E HN 0.117 nan 8.360 nan 0.000 0.458 184 L N 0.697 121.940 121.223 0.032 0.000 2.017 184 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 184 L C 2.202 179.131 176.870 0.099 0.000 1.073 184 L CA 1.395 56.247 54.840 0.020 0.000 0.745 184 L CB -0.407 41.623 42.059 -0.048 0.000 0.894 184 L HN -0.067 nan 8.230 nan 0.000 0.432 185 V N 0.667 120.625 119.914 0.074 0.000 2.255 185 V HA -0.382 3.738 4.120 -0.000 0.000 0.247 185 V C 2.682 178.870 176.094 0.157 0.000 1.051 185 V CA 2.512 64.857 62.300 0.074 0.000 1.018 185 V CB -0.804 31.103 31.823 0.140 0.000 0.641 185 V HN 0.680 nan 8.190 nan 0.000 0.445 186 M N -1.763 117.955 119.600 0.198 0.000 2.279 186 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 186 M C 2.083 178.484 176.300 0.168 0.000 1.062 186 M CA 2.196 57.620 55.300 0.207 0.000 1.099 186 M CB -0.857 31.827 32.600 0.140 0.000 1.394 186 M HN 0.450 nan 8.290 nan 0.000 0.426 187 W N 2.792 124.087 121.300 -0.009 0.000 2.379 187 W HA -0.196 4.464 4.660 -0.000 0.000 0.307 187 W C 2.844 179.321 176.519 -0.071 0.000 1.200 187 W CA 2.866 60.187 57.345 -0.041 0.000 1.297 187 W CB -0.398 29.023 29.460 -0.066 0.000 1.140 187 W HN 0.494 nan 8.180 nan 0.000 0.507 188 S N -0.864 114.936 115.700 0.167 0.000 2.383 188 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 188 S C 1.653 176.082 174.600 -0.285 0.000 1.030 188 S CA 1.446 59.584 58.200 -0.104 0.000 1.002 188 S CB -1.323 61.793 63.200 -0.140 0.000 0.829 188 S HN 0.363 nan 8.310 nan 0.000 0.467 189 Y N 2.227 122.481 120.300 -0.077 0.000 2.561 189 Y HA 0.180 4.730 4.550 0.000 0.000 0.291 189 Y C 2.648 178.461 175.900 -0.146 0.000 1.141 189 Y CA 0.670 58.717 58.100 -0.089 0.000 1.303 189 Y CB -0.698 37.738 38.460 -0.039 0.000 1.015 189 Y HN 0.347 nan 8.280 nan 0.000 0.547 190 T N -2.305 112.188 114.554 -0.101 0.000 3.033 190 T HA -0.002 4.348 4.350 -0.000 0.000 0.248 190 T C 1.570 176.077 174.700 -0.322 0.000 1.040 190 T CA 1.102 63.095 62.100 -0.178 0.000 1.133 190 T CB 0.024 68.778 68.868 -0.190 0.000 0.895 190 T HN 0.078 nan 8.240 nan 0.000 0.465 191 S N 1.080 116.435 115.700 -0.576 0.000 2.572 191 S HA 0.249 4.719 4.470 -0.000 0.000 0.228 191 S C 1.855 176.140 174.600 -0.524 0.000 0.963 191 S CA -0.276 57.507 58.200 -0.694 0.000 0.939 191 S CB 0.104 62.476 63.200 -1.379 0.000 0.804 191 S HN 0.213 nan 8.310 nan 0.000 0.480 192 S N 1.192 116.678 115.700 -0.358 0.000 2.398 192 S HA -0.151 4.318 4.470 -0.000 0.000 0.220 192 S C 1.461 175.888 174.600 -0.289 0.000 1.038 192 S CA 1.095 59.146 58.200 -0.248 0.000 1.080 192 S CB -0.334 62.802 63.200 -0.107 0.000 1.039 192 S HN 0.638 nan 8.310 nan 0.000 0.419 193 C N 2.859 122.011 119.300 -0.246 0.000 2.269 193 C HA 0.302 4.761 4.460 -0.000 0.000 0.378 193 C C 0.238 175.006 174.990 -0.370 0.000 1.319 193 C CA -0.411 58.411 59.018 -0.326 0.000 1.721 193 C CB -2.207 25.475 27.740 -0.097 0.000 1.998 193 C HN 0.570 nan 8.230 nan 0.000 0.582 194 Q N -0.178 119.389 119.800 -0.389 0.000 2.337 194 Q HA 0.302 4.642 4.340 -0.000 0.000 0.260 194 Q C 0.543 176.369 176.000 -0.290 0.000 0.982 194 Q CA -0.529 55.088 55.803 -0.310 0.000 0.734 194 Q CB 0.687 29.297 28.738 -0.213 0.000 1.272 194 Q HN 0.522 nan 8.270 nan 0.000 0.461 195 I N 2.151 122.511 120.570 -0.350 0.000 2.264 195 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 195 I C 0.693 176.843 176.117 0.055 0.000 1.111 195 I CA 1.697 62.903 61.300 -0.158 0.000 1.382 195 I CB 0.203 37.993 38.000 -0.350 0.000 1.060 195 I HN 0.664 nan 8.210 nan 0.000 0.418 196 D N 1.298 121.692 120.400 -0.010 0.000 2.104 196 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 196 D C 2.326 178.655 176.300 0.048 0.000 0.994 196 D CA 1.659 55.673 54.000 0.024 0.000 0.830 196 D CB -0.325 40.474 40.800 -0.001 0.000 0.959 196 D HN 0.453 nan 8.370 nan 0.000 0.452 197 L N 0.470 121.708 121.223 0.026 0.000 2.046 197 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 197 L C 2.598 179.587 176.870 0.198 0.000 1.077 197 L CA 0.613 55.512 54.840 0.098 0.000 0.747 197 L CB -0.300 41.758 42.059 -0.003 0.000 0.896 197 L HN -0.059 nan 8.230 nan 0.000 0.432 198 V N -0.156 119.839 119.914 0.134 0.000 2.379 198 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 198 V C 2.703 178.795 176.094 -0.004 0.000 1.044 198 V CA 1.613 63.962 62.300 0.080 0.000 1.036 198 V CB -0.801 30.931 31.823 -0.151 0.000 0.664 198 V HN 0.461 nan 8.190 nan 0.000 0.453 199 A N 0.870 123.731 122.820 0.068 0.000 1.972 199 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 199 A C 2.506 180.108 177.584 0.031 0.000 1.169 199 A CA 2.010 54.087 52.037 0.068 0.000 0.635 199 A CB -0.675 18.402 19.000 0.129 0.000 0.810 199 A HN 0.691 nan 8.150 nan 0.000 0.446 200 S N -0.060 115.664 115.700 0.040 0.000 2.447 200 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 200 S C 1.688 176.283 174.600 -0.008 0.000 1.006 200 S CA 1.196 59.408 58.200 0.021 0.000 0.957 200 S CB -0.730 62.494 63.200 0.040 0.000 0.773 200 S HN 0.506 nan 8.310 nan 0.000 0.507 201 I N 1.924 122.480 120.570 -0.025 0.000 2.614 201 I HA -0.078 4.091 4.170 -0.000 0.000 0.258 201 I C 2.907 178.990 176.117 -0.057 0.000 1.189 201 I CA 0.756 62.012 61.300 -0.073 0.000 1.462 201 I CB -0.581 37.347 38.000 -0.121 0.000 1.092 201 I HN 0.417 nan 8.210 nan 0.000 0.442 202 A N 1.178 123.977 122.820 -0.034 0.000 1.978 202 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 202 A C 2.280 179.856 177.584 -0.014 0.000 1.170 202 A CA 1.682 53.709 52.037 -0.017 0.000 0.636 202 A CB -0.408 18.582 19.000 -0.016 0.000 0.810 202 A HN 0.366 nan 8.150 nan 0.000 0.448 203 K N -0.376 120.012 120.400 -0.020 0.000 2.097 203 K HA -0.020 4.299 4.320 -0.000 0.000 0.206 203 K C 2.243 178.834 176.600 -0.014 0.000 1.049 203 K CA 1.114 57.393 56.287 -0.014 0.000 0.933 203 K CB -0.294 32.197 32.500 -0.015 0.000 0.717 203 K HN 0.445 nan 8.250 nan 0.000 0.442 204 A N 0.910 123.711 122.820 -0.031 0.000 1.968 204 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 204 A C 2.325 179.898 177.584 -0.019 0.000 1.169 204 A CA 1.065 53.079 52.037 -0.038 0.000 0.638 204 A CB -0.458 18.496 19.000 -0.076 0.000 0.812 204 A HN 0.054 nan 8.150 nan 0.000 0.446 205 V N 0.488 120.396 119.914 -0.010 0.000 2.295 205 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 205 V C 2.363 178.485 176.094 0.047 0.000 1.049 205 V CA 2.453 64.764 62.300 0.018 0.000 1.024 205 V CB -0.790 31.053 31.823 0.033 0.000 0.648 205 V HN 0.694 nan 8.190 nan 0.000 0.447 206 D N 0.026 120.456 120.400 0.050 0.000 2.104 206 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 206 D C 2.212 178.544 176.300 0.053 0.000 0.994 206 D CA 1.789 55.830 54.000 0.068 0.000 0.830 206 D CB -0.124 40.709 40.800 0.055 0.000 0.959 206 D HN 0.575 nan 8.370 nan 0.000 0.452 207 E N -0.557 119.662 120.200 0.030 0.000 2.077 207 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 207 E C 1.964 178.579 176.600 0.026 0.000 0.989 207 E CA 1.084 57.498 56.400 0.022 0.000 0.800 207 E CB -0.204 29.500 29.700 0.006 0.000 0.746 207 E HN 0.326 nan 8.360 nan 0.000 0.452 208 A N 1.319 124.154 122.820 0.025 0.000 1.877 208 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 208 A C 2.457 180.069 177.584 0.045 0.000 1.186 208 A CA 1.906 53.961 52.037 0.029 0.000 0.620 208 A CB -0.976 18.040 19.000 0.026 0.000 0.822 208 A HN 0.432 nan 8.150 nan 0.000 0.443 209 A N 0.344 123.202 122.820 0.063 0.000 1.883 209 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 209 A C 1.884 179.509 177.584 0.068 0.000 1.186 209 A CA 1.938 54.026 52.037 0.085 0.000 0.624 209 A CB -0.756 18.319 19.000 0.125 0.000 0.822 209 A HN 0.543 nan 8.150 nan 0.000 0.444 210 N N 0.114 118.849 118.700 0.058 0.000 2.272 210 N HA -0.120 4.619 4.740 -0.000 0.000 0.185 210 N C 1.030 176.560 175.510 0.034 0.000 1.014 210 N CA 1.235 54.311 53.050 0.043 0.000 0.870 210 N CB -0.309 38.202 38.487 0.039 0.000 0.975 210 N HN 0.685 nan 8.380 nan 0.000 0.433 211 E N -0.639 119.581 120.200 0.033 0.000 2.403 211 E HA 0.201 4.551 4.350 -0.000 0.000 0.188 211 E C 0.667 177.284 176.600 0.029 0.000 1.056 211 E CA -0.028 56.388 56.400 0.026 0.000 0.892 211 E CB 0.071 29.784 29.700 0.022 0.000 1.049 211 E HN 0.359 nan 8.360 nan 0.000 0.465 212 G N 1.976 110.797 108.800 0.036 0.000 2.175 212 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.244 212 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.244 212 G C 0.045 174.971 174.900 0.043 0.000 0.982 212 G CA 0.038 45.160 45.100 0.037 0.000 0.641 212 G HN 0.345 nan 8.290 nan 0.000 0.527 213 D N 1.811 122.239 120.400 0.047 0.000 2.367 213 D HA 0.365 5.005 4.640 -0.000 0.000 0.255 213 D C 2.081 178.419 176.300 0.062 0.000 1.300 213 D CA 0.728 54.756 54.000 0.047 0.000 0.959 213 D CB 0.432 41.258 40.800 0.043 0.000 1.064 213 D HN 0.372 nan 8.370 nan 0.000 0.509 214 T N 0.020 114.609 114.554 0.060 0.000 2.929 214 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 214 T C 1.947 176.685 174.700 0.062 0.000 1.085 214 T CA 0.791 62.935 62.100 0.074 0.000 1.125 214 T CB -0.174 68.731 68.868 0.063 0.000 0.874 214 T HN 0.183 nan 8.240 nan 0.000 0.494 215 V N 1.837 121.777 119.914 0.044 0.000 2.358 215 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 215 V C 3.222 179.338 176.094 0.038 0.000 1.047 215 V CA 1.537 63.855 62.300 0.031 0.000 1.035 215 V CB -1.341 30.494 31.823 0.020 0.000 0.658 215 V HN 0.693 nan 8.190 nan 0.000 0.452 216 A N -0.615 122.236 122.820 0.052 0.000 1.898 216 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 216 A C 2.236 179.880 177.584 0.101 0.000 1.181 216 A CA 1.904 53.979 52.037 0.064 0.000 0.620 216 A CB -0.453 18.585 19.000 0.062 0.000 0.819 216 A HN 0.473 nan 8.150 nan 0.000 0.442 217 M N -0.828 118.849 119.600 0.129 0.000 2.108 217 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 217 M C 1.887 178.243 176.300 0.093 0.000 1.066 217 M CA 2.114 57.546 55.300 0.220 0.000 1.107 217 M CB -0.535 32.232 32.600 0.278 0.000 1.356 217 M HN 0.481 nan 8.290 nan 0.000 0.406 218 D N 0.553 120.965 120.400 0.020 0.000 2.178 218 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 218 D C 1.707 177.978 176.300 -0.049 0.000 0.980 218 D CA 1.112 55.067 54.000 -0.075 0.000 0.842 218 D CB 0.025 40.807 40.800 -0.029 0.000 0.948 218 D HN 0.319 nan 8.370 nan 0.000 0.472 219 I N -0.094 120.499 120.570 0.038 0.000 2.252 219 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 219 I C 2.189 178.434 176.117 0.214 0.000 1.102 219 I CA 0.621 61.997 61.300 0.126 0.000 1.385 219 I CB -0.145 37.909 38.000 0.090 0.000 1.064 219 I HN 0.120 nan 8.210 nan 0.000 0.414 220 L N 0.615 121.937 121.223 0.164 0.000 2.046 220 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 220 L C 2.628 179.483 176.870 -0.025 0.000 1.077 220 L CA 1.436 56.419 54.840 0.239 0.000 0.747 220 L CB -0.643 41.628 42.059 0.355 0.000 0.896 220 L HN 0.252 nan 8.230 nan 0.000 0.432 221 K N -0.270 119.890 120.400 -0.400 0.000 2.026 221 K HA -0.202 4.117 4.320 -0.000 0.000 0.208 221 K C 2.249 178.587 176.600 -0.437 0.000 1.048 221 K CA 1.235 57.004 56.287 -0.863 0.000 0.929 221 K CB 0.068 31.709 32.500 -1.432 0.000 0.713 221 K HN 0.206 nan 8.250 nan 0.000 0.439 222 Q N -0.213 119.454 119.800 -0.222 0.000 2.119 222 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 222 Q C 2.178 178.013 176.000 -0.276 0.000 0.972 222 Q CA 1.655 57.386 55.803 -0.119 0.000 0.847 222 Q CB -0.440 28.370 28.738 0.121 0.000 0.903 222 Q HN 0.549 nan 8.270 nan 0.000 0.433 223 G N 0.811 109.433 108.800 -0.296 0.000 2.404 223 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.215 223 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.215 223 G C 1.583 176.195 174.900 -0.481 0.000 1.174 223 G CA 1.127 45.756 45.100 -0.785 0.000 0.780 223 G HN 0.451 nan 8.290 nan 0.000 0.537 224 A N 0.836 123.388 122.820 -0.447 0.000 1.933 224 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 224 A C 2.169 179.319 177.584 -0.723 0.000 1.175 224 A CA 1.937 53.577 52.037 -0.662 0.000 0.628 224 A CB -0.364 18.131 19.000 -0.842 0.000 0.814 224 A HN 0.466 nan 8.150 nan 0.000 0.444 225 E N -0.361 119.446 120.200 -0.655 0.000 2.152 225 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 225 E C 1.929 178.068 176.600 -0.769 0.000 0.983 225 E CA 0.704 56.589 56.400 -0.858 0.000 0.818 225 E CB -0.217 29.137 29.700 -0.577 0.000 0.758 225 E HN 0.611 nan 8.360 nan 0.000 0.467 226 L N 0.529 121.431 121.223 -0.535 0.000 2.083 226 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 226 L C 2.466 179.119 176.870 -0.362 0.000 1.083 226 L CA 0.524 55.119 54.840 -0.408 0.000 0.752 226 L CB -0.195 41.610 42.059 -0.423 0.000 0.899 226 L HN 0.195 nan 8.230 nan 0.000 0.433 227 L N -0.181 120.827 121.223 -0.359 0.000 2.068 227 L HA -0.007 4.332 4.340 -0.000 0.000 0.204 227 L C 2.632 179.395 176.870 -0.178 0.000 1.076 227 L CA 1.846 56.602 54.840 -0.140 0.000 0.753 227 L CB -0.737 41.388 42.059 0.109 0.000 0.910 227 L HN 0.104 nan 8.230 nan 0.000 0.439 228 A N -0.610 121.809 122.820 -0.668 0.000 1.948 228 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 228 A C 2.451 179.826 177.584 -0.348 0.000 1.177 228 A CA 2.289 53.791 52.037 -0.893 0.000 0.636 228 A CB -1.190 16.885 19.000 -1.543 0.000 0.815 228 A HN 0.677 nan 8.150 nan 0.000 0.449 229 S N -0.721 114.724 115.700 -0.425 0.000 2.447 229 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 229 S C 1.817 176.441 174.600 0.041 0.000 1.006 229 S CA 1.264 59.417 58.200 -0.078 0.000 0.957 229 S CB -0.410 62.727 63.200 -0.105 0.000 0.773 229 S HN 0.719 nan 8.310 nan 0.000 0.507 230 Q N 0.840 120.643 119.800 0.005 0.000 2.187 230 Q HA 0.219 4.559 4.340 -0.000 0.000 0.199 230 Q C 2.562 178.678 176.000 0.194 0.000 0.957 230 Q CA 1.002 56.856 55.803 0.085 0.000 0.857 230 Q CB -0.409 28.351 28.738 0.036 0.000 0.929 230 Q HN 0.747 nan 8.270 nan 0.000 0.453 231 A N 0.561 123.492 122.820 0.184 0.000 1.902 231 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 231 A C 2.314 180.020 177.584 0.204 0.000 1.181 231 A CA 1.190 53.368 52.037 0.235 0.000 0.623 231 A CB -0.632 18.573 19.000 0.342 0.000 0.818 231 A HN 0.188 nan 8.150 nan 0.000 0.443 232 V N -1.214 118.817 119.914 0.196 0.000 2.295 232 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 232 V C 2.374 178.560 176.094 0.153 0.000 1.049 232 V CA 2.120 64.521 62.300 0.170 0.000 1.024 232 V CB -1.124 30.815 31.823 0.194 0.000 0.648 232 V HN 0.741 nan 8.190 nan 0.000 0.447 233 Y N 0.335 120.676 120.300 0.070 0.000 2.128 233 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 233 Y C 2.201 178.134 175.900 0.054 0.000 1.154 233 Y CA 1.986 60.118 58.100 0.053 0.000 1.149 233 Y CB -0.213 38.273 38.460 0.043 0.000 0.976 233 Y HN 0.200 nan 8.280 nan 0.000 0.505 234 L N 0.370 121.655 121.223 0.103 0.000 2.109 234 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 234 L C 2.549 179.401 176.870 -0.030 0.000 1.086 234 L CA 1.744 56.585 54.840 0.001 0.000 0.760 234 L CB -1.160 40.999 42.059 0.165 0.000 0.910 234 L HN 0.331 nan 8.230 nan 0.000 0.437 235 A N -0.474 122.363 122.820 0.027 0.000 1.902 235 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 235 A C 2.417 179.985 177.584 -0.027 0.000 1.181 235 A CA 1.780 53.832 52.037 0.025 0.000 0.623 235 A CB -0.477 18.556 19.000 0.055 0.000 0.818 235 A HN 0.443 nan 8.150 nan 0.000 0.443 236 R N -0.758 119.705 120.500 -0.062 0.000 2.090 236 R HA -0.058 4.281 4.340 -0.000 0.000 0.228 236 R C 2.324 178.542 176.300 -0.137 0.000 1.110 236 R CA 1.431 57.479 56.100 -0.086 0.000 0.973 236 R CB -0.223 30.028 30.300 -0.081 0.000 0.869 236 R HN 0.566 nan 8.270 nan 0.000 0.440 237 K N 0.978 121.236 120.400 -0.235 0.000 2.097 237 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 237 K C 1.883 178.404 176.600 -0.131 0.000 1.050 237 K CA 1.088 57.231 56.287 -0.240 0.000 0.938 237 K CB 0.111 32.377 32.500 -0.391 0.000 0.718 237 K HN 0.106 nan 8.250 nan 0.000 0.442 238 I N -0.520 119.994 120.570 -0.094 0.000 2.584 238 I HA -0.025 4.145 4.170 -0.000 0.000 0.255 238 I C 0.988 177.074 176.117 -0.052 0.000 1.145 238 I CA 0.900 62.165 61.300 -0.059 0.000 1.462 238 I CB 0.228 38.218 38.000 -0.017 0.000 1.102 238 I HN 0.520 nan 8.210 nan 0.000 0.433 239 G N 1.564 110.337 108.800 -0.044 0.000 2.167 239 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.194 239 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.194 239 G C 0.242 175.134 174.900 -0.015 0.000 1.027 239 G CA 0.198 45.278 45.100 -0.034 0.000 0.717 239 G HN 0.332 nan 8.290 nan 0.000 0.501 240 T N -0.189 114.364 114.554 -0.002 0.000 2.863 240 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 240 T C 1.146 175.851 174.700 0.009 0.000 1.009 240 T CA -0.023 62.084 62.100 0.013 0.000 0.989 240 T CB 0.782 69.674 68.868 0.040 0.000 1.004 240 T HN 0.387 nan 8.240 nan 0.000 0.455 241 N N 2.750 121.452 118.700 0.002 0.000 2.268 241 N HA 0.106 4.845 4.740 -0.000 0.000 0.204 241 N C -0.079 175.424 175.510 -0.012 0.000 1.124 241 N CA -0.422 52.627 53.050 -0.002 0.000 0.838 241 N CB 0.221 38.704 38.487 -0.006 0.000 0.994 241 N HN 0.636 nan 8.380 nan 0.000 0.489 242 K N 0.000 120.384 120.400 -0.027 0.000 2.435 242 K HA 0.598 4.917 4.320 -0.000 0.000 0.251 242 K C -0.881 175.650 176.600 -0.115 0.000 0.954 242 K CA -0.844 55.387 56.287 -0.093 0.000 0.820 242 K CB 2.555 34.963 32.500 -0.153 0.000 1.292 242 K HN -0.099 nan 8.250 nan 0.000 0.436 243 V N -0.952 118.845 119.914 -0.195 0.000 3.114 243 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 243 V C -1.552 174.323 176.094 -0.366 0.000 1.168 243 V CA -0.929 61.285 62.300 -0.143 0.000 1.015 243 V CB 1.179 33.025 31.823 0.038 0.000 1.050 243 V HN 0.814 nan 8.190 nan 0.000 0.433 244 Y N 2.285 122.573 120.300 -0.021 0.000 2.387 244 Y HA 0.797 5.347 4.550 -0.001 0.000 0.330 244 Y C 0.070 175.839 175.900 -0.219 0.000 1.133 244 Y CA -0.819 57.224 58.100 -0.094 0.000 1.152 244 Y CB 1.873 40.305 38.460 -0.047 0.000 1.215 244 Y HN 0.576 nan 8.280 nan 0.000 0.466 245 L N 3.734 124.782 121.223 -0.290 0.000 2.333 245 L HA 0.621 4.961 4.340 -0.000 0.000 0.280 245 L C -0.729 175.787 176.870 -0.591 0.000 1.004 245 L CA -0.757 53.610 54.840 -0.787 0.000 0.820 245 L CB 1.584 42.663 42.059 -1.633 0.000 1.247 245 L HN 0.580 nan 8.230 nan 0.000 0.416 246 K N 1.855 122.072 120.400 -0.305 0.000 2.482 246 K HA 0.890 5.210 4.320 -0.000 0.000 0.257 246 K C -0.566 176.164 176.600 0.217 0.000 0.969 246 K CA -0.973 55.295 56.287 -0.033 0.000 0.842 246 K CB 2.880 35.378 32.500 -0.003 0.000 1.359 246 K HN 0.768 nan 8.250 nan 0.000 0.441 247 G N -0.484 108.418 108.800 0.170 0.000 2.428 247 G HA2 0.017 3.976 3.960 -0.000 0.000 0.681 247 G HA3 0.017 3.976 3.960 -0.000 0.000 0.681 247 G C 0.445 175.389 174.900 0.073 0.000 1.340 247 G CA -0.445 44.733 45.100 0.130 0.000 0.915 247 G HN 0.689 nan 8.290 nan 0.000 0.645 248 G N -0.487 108.308 108.800 -0.008 0.000 2.448 248 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.219 248 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.219 248 G C 1.753 176.569 174.900 -0.140 0.000 1.127 248 G CA 2.131 47.204 45.100 -0.045 0.000 0.766 248 G HN 0.657 nan 8.290 nan 0.000 0.552 249 M N -0.019 119.395 119.600 -0.309 0.000 2.296 249 M HA 0.211 4.690 4.480 -0.000 0.000 0.265 249 M C 1.548 177.444 176.300 -0.672 0.000 1.064 249 M CA 0.438 55.330 55.300 -0.680 0.000 1.109 249 M CB -0.607 31.310 32.600 -1.138 0.000 1.396 249 M HN 0.267 nan 8.290 nan 0.000 0.430 250 F N -1.296 118.538 119.950 -0.192 0.000 2.802 250 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 250 F C 1.857 177.632 175.800 -0.041 0.000 1.168 250 F CA 0.273 58.217 58.000 -0.094 0.000 1.433 250 F CB -0.339 38.524 39.000 -0.229 0.000 1.115 250 F HN 0.054 nan 8.300 nan 0.000 0.582 251 R N -0.663 119.876 120.500 0.066 0.000 2.240 251 R HA 0.009 4.349 4.340 -0.000 0.000 0.203 251 R C 1.012 177.364 176.300 0.087 0.000 1.011 251 R CA 0.274 56.416 56.100 0.070 0.000 1.007 251 R CB -0.012 30.305 30.300 0.028 0.000 0.911 251 R HN 0.004 nan 8.270 nan 0.000 0.468 252 S N 0.737 116.486 115.700 0.082 0.000 2.400 252 S HA 0.097 4.566 4.470 -0.000 0.000 0.295 252 S C 0.493 175.230 174.600 0.230 0.000 1.113 252 S CA -0.577 57.701 58.200 0.130 0.000 1.064 252 S CB 0.378 63.651 63.200 0.121 0.000 0.990 252 S HN 0.249 nan 8.310 nan 0.000 0.502 253 N N 4.596 123.405 118.700 0.182 0.000 2.061 253 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 253 N C 1.494 177.101 175.510 0.161 0.000 1.030 253 N CA 1.824 54.981 53.050 0.179 0.000 0.856 253 N CB -0.269 38.276 38.487 0.097 0.000 1.023 253 N HN 0.640 nan 8.380 nan 0.000 0.424 254 I N -0.244 120.407 120.570 0.135 0.000 2.252 254 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 254 I C 2.169 178.422 176.117 0.226 0.000 1.102 254 I CA 1.013 62.356 61.300 0.071 0.000 1.385 254 I CB -0.293 37.776 38.000 0.114 0.000 1.064 254 I HN 0.213 nan 8.210 nan 0.000 0.414 255 Y N 1.069 121.509 120.300 0.234 0.000 2.145 255 Y HA -0.349 4.201 4.550 -0.000 0.000 0.286 255 Y C 2.787 178.912 175.900 0.374 0.000 1.145 255 Y CA 2.153 60.428 58.100 0.292 0.000 1.148 255 Y CB -0.663 37.868 38.460 0.118 0.000 0.981 255 Y HN 0.185 nan 8.280 nan 0.000 0.507 256 H N -0.602 118.740 119.070 0.453 0.000 2.319 256 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 256 H C 2.244 177.753 175.328 0.301 0.000 1.092 256 H CA 1.527 57.859 56.048 0.473 0.000 1.302 256 H CB 0.082 30.079 29.762 0.392 0.000 1.373 256 H HN 0.191 nan 8.280 nan 0.000 0.497 257 K N 0.681 121.155 120.400 0.123 0.000 2.002 257 K HA -0.139 4.180 4.320 -0.000 0.000 0.209 257 K C 2.104 178.711 176.600 0.011 0.000 1.048 257 K CA 1.748 57.986 56.287 -0.080 0.000 0.930 257 K CB -0.769 31.595 32.500 -0.227 0.000 0.714 257 K HN 0.296 nan 8.250 nan 0.000 0.438 258 F N -0.781 119.213 119.950 0.073 0.000 2.202 258 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 258 F C 1.991 177.810 175.800 0.033 0.000 1.082 258 F CA 0.761 58.772 58.000 0.018 0.000 1.313 258 F CB -0.242 38.721 39.000 -0.062 0.000 1.024 258 F HN 0.046 nan 8.300 nan 0.000 0.495 259 F N 0.331 120.363 119.950 0.135 0.000 2.113 259 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 259 F C 2.738 178.664 175.800 0.211 0.000 1.103 259 F CA 1.961 60.038 58.000 0.128 0.000 1.248 259 F CB -0.954 38.190 39.000 0.240 0.000 0.999 259 F HN -0.178 nan 8.300 nan 0.000 0.475 260 T N 0.130 114.969 114.554 0.475 0.000 2.821 260 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 260 T C 2.234 177.038 174.700 0.175 0.000 1.046 260 T CA 1.475 63.750 62.100 0.292 0.000 1.139 260 T CB -0.409 68.532 68.868 0.122 0.000 0.871 260 T HN 0.234 nan 8.240 nan 0.000 0.454 261 L N -0.384 120.926 121.223 0.144 0.000 2.042 261 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 261 L C 2.360 179.297 176.870 0.112 0.000 1.076 261 L CA 1.850 56.751 54.840 0.102 0.000 0.749 261 L CB -0.566 41.559 42.059 0.109 0.000 0.893 261 L HN 0.378 nan 8.230 nan 0.000 0.432 262 Y N 0.189 120.500 120.300 0.019 0.000 2.263 262 Y HA -0.166 4.383 4.550 -0.000 0.000 0.292 262 Y C 2.282 178.160 175.900 -0.036 0.000 1.130 262 Y CA 1.214 59.289 58.100 -0.041 0.000 1.179 262 Y CB -0.019 38.356 38.460 -0.142 0.000 0.998 262 Y HN -0.012 nan 8.280 nan 0.000 0.532 263 L N -0.068 121.284 121.223 0.215 0.000 1.994 263 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 263 L C 2.394 179.287 176.870 0.038 0.000 1.071 263 L CA 1.903 56.842 54.840 0.164 0.000 0.745 263 L CB -0.625 41.579 42.059 0.242 0.000 0.892 263 L HN 0.231 nan 8.230 nan 0.000 0.431 264 E N 0.274 120.497 120.200 0.039 0.000 2.097 264 E HA -0.323 4.026 4.350 -0.000 0.000 0.196 264 E C 2.092 178.664 176.600 -0.047 0.000 1.000 264 E CA 1.653 58.053 56.400 -0.000 0.000 0.804 264 E CB -0.156 29.549 29.700 0.007 0.000 0.740 264 E HN 0.337 nan 8.360 nan 0.000 0.454 265 K N 1.166 121.511 120.400 -0.090 0.000 2.281 265 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 265 K C 1.505 178.003 176.600 -0.170 0.000 1.046 265 K CA 1.264 57.467 56.287 -0.140 0.000 0.938 265 K CB 0.152 32.530 32.500 -0.202 0.000 0.737 265 K HN -0.120 nan 8.250 nan 0.000 0.458 266 E N -0.702 119.391 120.200 -0.178 0.000 2.465 266 E HA 0.163 4.512 4.350 -0.000 0.000 0.195 266 E C 0.379 176.943 176.600 -0.060 0.000 1.028 266 E CA 0.571 56.886 56.400 -0.141 0.000 0.899 266 E CB 0.568 30.174 29.700 -0.157 0.000 1.032 266 E HN 0.464 nan 8.360 nan 0.000 0.468 267 G N 0.595 109.367 108.800 -0.047 0.000 2.155 267 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 267 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 267 G C 0.097 174.993 174.900 -0.008 0.000 0.983 267 G CA 0.379 45.464 45.100 -0.025 0.000 0.676 267 G HN 0.227 nan 8.290 nan 0.000 0.528 268 I N 0.464 121.038 120.570 0.006 0.000 2.377 268 I HA 0.604 4.773 4.170 -0.000 0.000 0.293 268 I C 0.536 176.671 176.117 0.029 0.000 0.987 268 I CA -1.426 59.888 61.300 0.024 0.000 1.185 268 I CB 1.326 39.361 38.000 0.058 0.000 1.341 268 I HN 0.130 nan 8.210 nan 0.000 0.455 269 I N 5.589 126.162 120.570 0.004 0.000 2.918 269 I HA 0.546 4.716 4.170 -0.000 0.000 0.316 269 I C 0.240 176.336 176.117 -0.035 0.000 1.001 269 I CA 0.347 61.642 61.300 -0.007 0.000 1.142 269 I CB 1.584 39.568 38.000 -0.027 0.000 1.356 269 I HN 0.802 nan 8.210 nan 0.000 0.524 270 S N 2.693 118.365 115.700 -0.046 0.000 2.625 270 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 270 S C -1.587 172.939 174.600 -0.123 0.000 1.161 270 S CA -0.822 57.309 58.200 -0.115 0.000 0.820 270 S CB 1.697 64.884 63.200 -0.022 0.000 1.137 270 S HN 0.683 nan 8.310 nan 0.000 0.470 271 D N 0.159 120.435 120.400 -0.207 0.000 2.837 271 D HA 0.443 5.083 4.640 -0.000 0.000 0.220 271 D C -0.763 175.491 176.300 -0.076 0.000 1.236 271 D CA -0.602 53.339 54.000 -0.099 0.000 0.838 271 D CB 1.324 42.079 40.800 -0.075 0.000 1.647 271 D HN 0.501 nan 8.370 nan 0.000 0.486 272 L N 1.508 122.695 121.223 -0.060 0.000 2.473 272 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 272 L C 1.518 178.393 176.870 0.007 0.000 1.215 272 L CA -0.052 54.711 54.840 -0.128 0.000 0.823 272 L CB 0.015 42.005 42.059 -0.116 0.000 1.099 272 L HN 0.635 nan 8.230 nan 0.000 0.483 273 G N 1.606 110.389 108.800 -0.028 0.000 2.343 273 G HA2 0.155 4.115 3.960 -0.000 0.000 0.254 273 G HA3 0.155 4.115 3.960 -0.000 0.000 0.254 273 G C 0.467 175.369 174.900 0.004 0.000 1.277 273 G CA -0.367 44.738 45.100 0.008 0.000 0.909 273 G HN 0.718 nan 8.290 nan 0.000 0.502 274 K N 2.896 123.300 120.400 0.006 0.000 2.726 274 K HA 0.267 4.587 4.320 -0.000 0.000 0.209 274 K C 0.375 176.965 176.600 -0.016 0.000 1.082 274 K CA -0.213 56.077 56.287 0.004 0.000 1.081 274 K CB 0.976 33.491 32.500 0.025 0.000 0.830 274 K HN 0.453 nan 8.250 nan 0.000 0.470 275 R N 0.763 121.246 120.500 -0.028 0.000 2.644 275 R HA 0.070 4.410 4.340 -0.000 0.000 0.257 275 R C -0.904 175.381 176.300 -0.024 0.000 1.082 275 R CA -0.303 55.778 56.100 -0.031 0.000 0.927 275 R CB 1.787 32.057 30.300 -0.051 0.000 1.258 275 R HN 0.276 nan 8.270 nan 0.000 0.459 276 S N 1.952 117.646 115.700 -0.010 0.000 2.573 276 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 276 S C -1.940 172.658 174.600 -0.003 0.000 1.346 276 S CA -0.829 57.371 58.200 0.000 0.000 1.034 276 S CB 1.088 64.298 63.200 0.017 0.000 0.879 276 S HN 0.373 nan 8.310 nan 0.000 0.528 277 P HA -0.121 nan 4.420 nan 0.000 0.217 277 P C 1.710 179.013 177.300 0.005 0.000 1.151 277 P CA 1.121 64.219 63.100 -0.002 0.000 0.828 277 P CB -0.040 31.658 31.700 -0.003 0.000 0.788 278 E N -0.048 120.163 120.200 0.018 0.000 2.204 278 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 278 E C 1.881 178.502 176.600 0.035 0.000 0.990 278 E CA 1.177 57.597 56.400 0.034 0.000 0.821 278 E CB -1.256 28.477 29.700 0.054 0.000 0.750 278 E HN 0.214 nan 8.360 nan 0.000 0.477 279 I N 2.030 122.612 120.570 0.020 0.000 2.439 279 I HA -0.014 4.156 4.170 -0.000 0.000 0.251 279 I C 2.310 178.394 176.117 -0.055 0.000 1.139 279 I CA 1.364 62.650 61.300 -0.023 0.000 1.438 279 I CB -0.425 37.555 38.000 -0.033 0.000 1.085 279 I HN 0.180 nan 8.210 nan 0.000 0.427 280 G N -0.348 108.443 108.800 -0.014 0.000 2.471 280 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 280 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 280 G C 1.686 176.620 174.900 0.056 0.000 1.125 280 G CA 0.636 45.754 45.100 0.029 0.000 0.775 280 G HN 0.524 nan 8.290 nan 0.000 0.548 281 A N 0.120 122.954 122.820 0.024 0.000 1.930 281 A HA 0.222 4.542 4.320 -0.000 0.000 0.215 281 A C 2.512 180.121 177.584 0.041 0.000 1.176 281 A CA 1.334 53.391 52.037 0.034 0.000 0.632 281 A CB -0.316 18.697 19.000 0.023 0.000 0.819 281 A HN 0.197 nan 8.150 nan 0.000 0.445 282 V N 0.329 120.239 119.914 -0.007 0.000 2.427 282 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 282 V C 2.377 178.406 176.094 -0.108 0.000 1.051 282 V CA 1.914 64.178 62.300 -0.059 0.000 1.048 282 V CB -0.680 31.012 31.823 -0.218 0.000 0.666 282 V HN 0.563 nan 8.190 nan 0.000 0.456 283 I N -0.417 120.077 120.570 -0.126 0.000 2.226 283 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 283 I C 2.405 178.580 176.117 0.097 0.000 1.100 283 I CA 1.396 62.648 61.300 -0.081 0.000 1.374 283 I CB -0.331 37.622 38.000 -0.078 0.000 1.057 283 I HN 0.324 nan 8.210 nan 0.000 0.413 284 L N 1.191 122.530 121.223 0.192 0.000 2.046 284 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 284 L C 2.522 179.508 176.870 0.192 0.000 1.077 284 L CA 2.222 57.228 54.840 0.277 0.000 0.747 284 L CB -0.727 41.449 42.059 0.195 0.000 0.896 284 L HN 0.176 nan 8.230 nan 0.000 0.432 285 A N -1.526 121.394 122.820 0.166 0.000 1.898 285 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 285 A C 2.176 179.892 177.584 0.221 0.000 1.181 285 A CA 1.618 53.759 52.037 0.173 0.000 0.620 285 A CB -1.112 17.992 19.000 0.173 0.000 0.819 285 A HN 0.529 nan 8.150 nan 0.000 0.442 286 Y N 0.283 120.593 120.300 0.018 0.000 2.114 286 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 286 Y C 2.445 178.346 175.900 0.003 0.000 1.165 286 Y CA 1.830 59.929 58.100 -0.002 0.000 1.148 286 Y CB -0.458 37.983 38.460 -0.033 0.000 0.972 286 Y HN 0.371 nan 8.280 nan 0.000 0.504 287 K N 0.060 120.563 120.400 0.171 0.000 2.103 287 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 287 K C 2.053 178.702 176.600 0.082 0.000 1.048 287 K CA 1.867 58.209 56.287 0.091 0.000 0.930 287 K CB -0.082 32.456 32.500 0.065 0.000 0.716 287 K HN 0.209 nan 8.250 nan 0.000 0.444 288 E N 0.189 120.449 120.200 0.100 0.000 2.107 288 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 288 E C 1.423 178.050 176.600 0.045 0.000 0.982 288 E CA 1.271 57.720 56.400 0.082 0.000 0.809 288 E CB 0.313 30.069 29.700 0.094 0.000 0.756 288 E HN 0.232 nan 8.360 nan 0.000 0.459 289 V N -3.169 116.759 119.914 0.024 0.000 3.376 289 V HA 0.516 4.635 4.120 -0.000 0.000 0.313 289 V C 1.164 177.226 176.094 -0.052 0.000 1.393 289 V CA 0.307 62.598 62.300 -0.014 0.000 1.125 289 V CB -0.160 31.648 31.823 -0.025 0.000 1.037 289 V HN 0.282 nan 8.190 nan 0.000 0.440 290 G N -0.063 108.710 108.800 -0.046 0.000 2.147 290 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 290 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 290 G C 0.135 174.957 174.900 -0.130 0.000 1.005 290 G CA 0.044 45.106 45.100 -0.063 0.000 0.713 290 G HN 0.722 nan 8.290 nan 0.000 0.515 291 c N 0.646 119.092 118.600 -0.256 0.000 2.463 291 c HA 0.503 5.073 4.570 -0.000 0.000 0.380 291 c C 0.743 174.683 174.090 -0.250 0.000 1.264 291 c CA -0.969 55.068 56.329 -0.486 0.000 2.161 291 c CB 1.206 42.963 42.510 -1.255 0.000 2.515 291 c HN 0.525 nan 8.230 nan 0.000 0.565 292 D N 1.747 122.086 120.400 -0.102 0.000 2.363 292 D HA 0.096 4.736 4.640 -0.000 0.000 0.263 292 D C 1.017 177.484 176.300 0.279 0.000 1.258 292 D CA 0.195 54.241 54.000 0.076 0.000 0.907 292 D CB 0.486 41.312 40.800 0.044 0.000 1.107 292 D HN 0.487 nan 8.370 nan 0.000 0.495 293 I N 3.432 124.152 120.570 0.249 0.000 2.567 293 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 293 I C 2.397 178.529 176.117 0.026 0.000 1.184 293 I CA 0.522 61.903 61.300 0.135 0.000 1.451 293 I CB 0.002 38.013 38.000 0.019 0.000 1.089 293 I HN 0.233 nan 8.210 nan 0.000 0.441 294 K N 1.494 121.920 120.400 0.043 0.000 2.097 294 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 294 K C 1.899 178.515 176.600 0.027 0.000 1.050 294 K CA 1.283 57.580 56.287 0.017 0.000 0.938 294 K CB -0.118 32.392 32.500 0.018 0.000 0.718 294 K HN 0.318 nan 8.250 nan 0.000 0.442 295 K N 0.188 120.629 120.400 0.068 0.000 2.360 295 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 295 K C 1.104 177.740 176.600 0.059 0.000 1.046 295 K CA 0.284 56.619 56.287 0.081 0.000 0.945 295 K CB -0.049 32.525 32.500 0.123 0.000 0.750 295 K HN -0.045 nan 8.250 nan 0.000 0.464 296 L N 0.000 121.221 121.223 -0.004 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 296 L CB 0.000 41.787 42.059 -0.453 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502