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 2asl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.066 3.960 0.177 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 I N 0.021 120.612 120.570 0.034 0.000 2.545 2 I HA 0.653 4.929 4.170 0.177 0.000 0.292 2 I C -0.371 175.828 176.117 0.136 0.000 1.040 2 I CA -1.156 60.194 61.300 0.083 0.000 1.068 2 I CB 2.458 40.454 38.000 -0.007 0.000 1.251 2 I HN 0.302 nan 8.210 nan 0.000 0.424 3 V N 6.275 126.311 119.914 0.203 0.000 2.709 3 V HA 0.496 4.723 4.120 0.177 0.000 0.308 3 V C -0.758 175.484 176.094 0.247 0.000 1.062 3 V CA -0.647 61.789 62.300 0.226 0.000 0.901 3 V CB 2.329 34.307 31.823 0.259 0.000 1.003 3 V HN 0.502 nan 8.190 nan 0.000 0.425 4 L N 4.781 126.143 121.223 0.231 0.000 2.349 4 L HA 0.669 5.115 4.340 0.177 0.000 0.278 4 L C -1.536 175.451 176.870 0.196 0.000 0.996 4 L CA -0.490 54.462 54.840 0.186 0.000 0.825 4 L CB 1.477 43.599 42.059 0.104 0.000 1.243 4 L HN 0.672 nan 8.230 nan 0.000 0.412 5 F N 5.894 125.830 119.950 -0.025 0.000 2.449 5 F HA 0.639 5.269 4.527 0.172 0.000 0.342 5 F C -1.057 174.632 175.800 -0.185 0.000 1.127 5 F CA -0.632 57.242 58.000 -0.209 0.000 0.975 5 F CB 1.486 40.321 39.000 -0.275 0.000 1.146 5 F HN 0.081 nan 8.300 nan 0.000 0.444 6 V N 5.629 125.037 119.914 -0.843 0.000 2.435 6 V HA 0.360 4.586 4.120 0.177 0.000 0.290 6 V C -0.781 174.671 176.094 -1.070 0.000 1.030 6 V CA -0.700 61.219 62.300 -0.635 0.000 0.881 6 V CB 1.457 33.126 31.823 -0.257 0.000 0.983 6 V HN 0.706 nan 8.190 nan 0.000 0.445 7 D N 3.598 123.593 120.400 -0.675 0.000 2.629 7 D HA 0.395 5.141 4.640 0.177 0.000 0.250 7 D C -1.275 174.926 176.300 -0.164 0.000 1.126 7 D CA -0.422 53.227 54.000 -0.585 0.000 0.852 7 D CB 1.670 42.307 40.800 -0.271 0.000 1.335 7 D HN 0.195 nan 8.370 nan 0.000 0.518 8 F N 2.159 121.936 119.950 -0.288 0.000 2.420 8 F HA 0.247 4.882 4.527 0.181 0.000 0.352 8 F C 1.068 176.808 175.800 -0.100 0.000 1.108 8 F CA -1.041 56.831 58.000 -0.213 0.000 1.162 8 F CB 0.327 39.108 39.000 -0.365 0.000 1.118 8 F HN 0.066 nan 8.300 nan 0.000 0.510 9 D N 3.148 123.604 120.400 0.094 0.000 2.389 9 D HA 0.019 4.765 4.640 0.177 0.000 0.247 9 D C 0.401 176.626 176.300 -0.125 0.000 1.128 9 D CA -0.058 53.997 54.000 0.093 0.000 0.884 9 D CB 0.393 41.312 40.800 0.199 0.000 1.194 9 D HN 0.704 nan 8.370 nan 0.000 0.441 10 Y N -0.527 119.837 120.300 0.107 0.000 2.953 10 Y HA -0.343 4.313 4.550 0.178 0.000 0.216 10 Y C 0.673 176.598 175.900 0.041 0.000 1.125 10 Y CA -0.399 57.705 58.100 0.007 0.000 0.882 10 Y CB -2.308 36.136 38.460 -0.027 0.000 1.148 10 Y HN 0.318 nan 8.280 nan 0.000 0.479 11 F N 1.573 121.413 119.950 -0.185 0.000 2.043 11 F HA -0.253 4.380 4.527 0.177 0.000 0.297 11 F C 2.112 177.832 175.800 -0.133 0.000 1.121 11 F CA 1.795 59.705 58.000 -0.150 0.000 1.199 11 F CB -0.700 38.286 39.000 -0.023 0.000 0.968 11 F HN 0.333 nan 8.300 nan 0.000 0.478 12 Y N 0.557 120.510 120.300 -0.578 0.000 2.165 12 Y HA -0.152 4.502 4.550 0.172 0.000 0.286 12 Y C 2.721 178.245 175.900 -0.627 0.000 1.155 12 Y CA 0.701 58.147 58.100 -1.089 0.000 1.164 12 Y CB -1.922 36.047 38.460 -0.818 0.000 0.978 12 Y HN 0.193 nan 8.280 nan 0.000 0.513 13 A N -0.325 122.439 122.820 -0.094 0.000 1.930 13 A HA -0.204 4.222 4.320 0.177 0.000 0.217 13 A C 2.272 179.870 177.584 0.023 0.000 1.175 13 A CA 1.466 53.530 52.037 0.045 0.000 0.627 13 A CB -0.684 18.448 19.000 0.219 0.000 0.815 13 A HN 0.494 nan 8.150 nan 0.000 0.443 14 Q N -0.488 119.225 119.800 -0.146 0.000 2.119 14 Q HA -0.111 4.336 4.340 0.177 0.000 0.201 14 Q C 2.108 178.012 176.000 -0.160 0.000 0.972 14 Q CA 1.671 57.346 55.803 -0.214 0.000 0.847 14 Q CB -0.166 28.314 28.738 -0.430 0.000 0.903 14 Q HN 0.512 nan 8.270 nan 0.000 0.433 15 V N 1.129 120.876 119.914 -0.278 0.000 2.427 15 V HA -0.200 4.027 4.120 0.177 0.000 0.248 15 V C 2.058 178.129 176.094 -0.038 0.000 1.051 15 V CA 1.457 63.648 62.300 -0.182 0.000 1.048 15 V CB -0.411 31.262 31.823 -0.250 0.000 0.666 15 V HN 0.289 nan 8.190 nan 0.000 0.456 16 E N 0.015 120.205 120.200 -0.017 0.000 2.160 16 E HA -0.247 4.209 4.350 0.177 0.000 0.195 16 E C 2.177 178.801 176.600 0.039 0.000 0.991 16 E CA 1.251 57.683 56.400 0.054 0.000 0.810 16 E CB -0.090 29.653 29.700 0.073 0.000 0.742 16 E HN 0.721 nan 8.360 nan 0.000 0.466 17 E N 0.339 120.558 120.200 0.030 0.000 2.158 17 E HA -0.079 4.378 4.350 0.177 0.000 0.191 17 E C 2.095 178.711 176.600 0.026 0.000 0.982 17 E CA 0.367 56.792 56.400 0.041 0.000 0.823 17 E CB 0.345 30.088 29.700 0.071 0.000 0.766 17 E HN -0.014 nan 8.360 nan 0.000 0.468 18 V N 1.176 121.096 119.914 0.009 0.000 2.343 18 V HA -0.251 3.975 4.120 0.177 0.000 0.247 18 V C 2.170 178.272 176.094 0.013 0.000 1.051 18 V CA 1.184 63.487 62.300 0.005 0.000 1.036 18 V CB -0.296 31.522 31.823 -0.008 0.000 0.654 18 V HN 0.286 nan 8.190 nan 0.000 0.451 19 L N -0.307 120.927 121.223 0.018 0.000 2.395 19 L HA 0.132 4.579 4.340 0.177 0.000 0.218 19 L C 1.108 177.992 176.870 0.023 0.000 1.130 19 L CA 1.291 56.144 54.840 0.021 0.000 0.826 19 L CB -0.715 41.361 42.059 0.028 0.000 0.941 19 L HN 0.474 nan 8.230 nan 0.000 0.451 20 N N -0.889 117.827 118.700 0.027 0.000 2.751 20 N HA 0.152 4.999 4.740 0.177 0.000 0.238 20 N C -2.270 173.257 175.510 0.029 0.000 1.351 20 N CA -0.912 52.154 53.050 0.027 0.000 0.751 20 N CB 1.336 39.842 38.487 0.031 0.000 1.342 20 N HN -0.197 nan 8.380 nan 0.000 0.540 21 P HA -0.102 nan 4.420 nan 0.000 0.229 21 P C 1.139 178.456 177.300 0.028 0.000 1.150 21 P CA 0.877 63.994 63.100 0.028 0.000 0.765 21 P CB 0.076 31.789 31.700 0.022 0.000 0.783 22 S N -1.821 113.895 115.700 0.026 0.000 2.607 22 S HA -0.005 4.571 4.470 0.177 0.000 0.224 22 S C 1.452 176.068 174.600 0.028 0.000 0.969 22 S CA 0.407 58.622 58.200 0.025 0.000 0.927 22 S CB -0.854 62.360 63.200 0.022 0.000 0.772 22 S HN -0.043 nan 8.310 nan 0.000 0.533 23 L N 0.953 122.196 121.223 0.033 0.000 2.558 23 L HA 0.409 4.856 4.340 0.177 0.000 0.225 23 L C 1.000 177.894 176.870 0.040 0.000 1.128 23 L CA 0.404 55.266 54.840 0.035 0.000 0.868 23 L CB -1.146 40.938 42.059 0.042 0.000 1.006 23 L HN 0.294 nan 8.230 nan 0.000 0.454 24 K N 0.095 120.521 120.400 0.043 0.000 2.491 24 K HA 0.247 4.674 4.320 0.177 0.000 0.279 24 K C 1.366 177.987 176.600 0.034 0.000 1.026 24 K CA 1.129 57.443 56.287 0.046 0.000 1.070 24 K CB -0.013 32.512 32.500 0.042 0.000 0.887 24 K HN 0.285 nan 8.250 nan 0.000 0.481 25 G N 3.187 112.006 108.800 0.031 0.000 2.253 25 G HA2 -0.300 3.766 3.960 0.177 0.000 0.251 25 G HA3 -0.300 3.766 3.960 0.177 0.000 0.251 25 G C -0.311 174.601 174.900 0.020 0.000 0.998 25 G CA 0.467 45.580 45.100 0.022 0.000 0.621 25 G HN 0.583 nan 8.290 nan 0.000 0.524 26 K N 1.672 122.083 120.400 0.017 0.000 2.098 26 K HA 0.468 4.894 4.320 0.177 0.000 0.261 26 K C -2.558 174.039 176.600 -0.006 0.000 0.987 26 K CA -1.735 54.558 56.287 0.010 0.000 0.916 26 K CB 1.448 33.953 32.500 0.007 0.000 1.039 26 K HN 0.052 nan 8.250 nan 0.000 0.455 27 P HA 0.047 nan 4.420 nan 0.000 0.270 27 P C -0.711 176.529 177.300 -0.100 0.000 1.242 27 P CA -0.130 62.946 63.100 -0.040 0.000 0.768 27 P CB 0.497 32.189 31.700 -0.012 0.000 0.820 28 V N 5.324 125.182 119.914 -0.092 0.000 2.417 28 V HA 0.305 4.531 4.120 0.177 0.000 0.291 28 V C 0.210 176.236 176.094 -0.114 0.000 1.024 28 V CA -0.641 61.602 62.300 -0.093 0.000 0.861 28 V CB 2.268 34.086 31.823 -0.008 0.000 0.985 28 V HN 0.228 nan 8.190 nan 0.000 0.436 29 V N 5.567 125.377 119.914 -0.173 0.000 2.357 29 V HA 0.327 4.553 4.120 0.177 0.000 0.281 29 V C -0.084 176.018 176.094 0.013 0.000 1.015 29 V CA -0.638 61.587 62.300 -0.126 0.000 0.827 29 V CB 1.591 33.231 31.823 -0.304 0.000 1.018 29 V HN 0.601 nan 8.190 nan 0.000 0.432 30 V N 3.859 123.812 119.914 0.065 0.000 2.508 30 V HA 0.275 4.501 4.120 0.177 0.000 0.281 30 V C 0.290 176.448 176.094 0.107 0.000 1.041 30 V CA 0.097 62.479 62.300 0.136 0.000 1.016 30 V CB 0.900 32.842 31.823 0.199 0.000 0.984 30 V HN 0.983 nan 8.190 nan 0.000 0.478 31 C N 4.225 123.560 119.300 0.059 0.000 2.707 31 C HA 0.676 5.243 4.460 0.177 0.000 0.313 31 C C -0.042 174.829 174.990 -0.198 0.000 1.209 31 C CA -0.841 58.073 59.018 -0.173 0.000 1.635 31 C CB 1.852 29.264 27.740 -0.548 0.000 2.206 31 C HN 0.592 nan 8.230 nan 0.000 0.485 32 V N 2.455 122.231 119.914 -0.229 0.000 2.293 32 V HA 0.341 4.567 4.120 0.177 0.000 0.275 32 V C -0.706 175.297 176.094 -0.151 0.000 1.021 32 V CA -0.097 62.153 62.300 -0.083 0.000 0.815 32 V CB -0.158 31.672 31.823 0.011 0.000 1.025 32 V HN 0.669 nan 8.190 nan 0.000 0.448 33 F N 2.820 122.818 119.950 0.079 0.000 2.420 33 F HA 0.266 4.899 4.527 0.178 0.000 0.352 33 F C 1.729 177.566 175.800 0.063 0.000 1.108 33 F CA -0.019 58.023 58.000 0.070 0.000 1.162 33 F CB 1.827 40.865 39.000 0.063 0.000 1.118 33 F HN 0.573 nan 8.300 nan 0.000 0.510 34 S N 1.293 117.123 115.700 0.217 0.000 2.470 34 S HA 0.201 4.778 4.470 0.177 0.000 0.225 34 S C 1.717 176.389 174.600 0.119 0.000 1.006 34 S CA 0.397 58.680 58.200 0.139 0.000 0.934 34 S CB -0.185 63.076 63.200 0.103 0.000 0.778 34 S HN 1.247 nan 8.310 nan 0.000 0.517 35 G N 1.576 110.458 108.800 0.136 0.000 2.176 35 G HA2 -0.263 3.803 3.960 0.177 0.000 0.253 35 G HA3 -0.263 3.803 3.960 0.177 0.000 0.253 35 G C 1.053 175.946 174.900 -0.012 0.000 0.979 35 G CA 0.329 45.469 45.100 0.068 0.000 0.641 35 G HN 0.433 nan 8.290 nan 0.000 0.530 36 R N -0.961 119.522 120.500 -0.027 0.000 2.057 36 R HA 0.246 4.692 4.340 0.177 0.000 0.229 36 R C 0.887 176.860 176.300 -0.546 0.000 1.136 36 R CA 1.461 57.397 56.100 -0.274 0.000 0.952 36 R CB -0.118 30.102 30.300 -0.133 0.000 0.848 36 R HN 0.452 nan 8.270 nan 0.000 0.430 37 F N -0.093 119.883 119.950 0.044 0.000 2.691 37 F HA 0.180 4.813 4.527 0.177 0.000 0.334 37 F C -0.223 175.601 175.800 0.039 0.000 1.107 37 F CA -1.474 56.546 58.000 0.033 0.000 0.991 37 F CB 0.618 39.634 39.000 0.027 0.000 1.400 37 F HN -0.071 nan 8.300 nan 0.000 0.503 38 E N 0.059 120.404 120.200 0.243 0.000 2.417 38 E HA 0.140 4.596 4.350 0.177 0.000 0.261 38 E C -1.026 175.679 176.600 0.175 0.000 1.000 38 E CA 0.088 56.570 56.400 0.138 0.000 0.919 38 E CB 0.134 29.882 29.700 0.081 0.000 0.955 38 E HN 0.574 nan 8.360 nan 0.000 0.455 39 D N 1.027 121.556 120.400 0.215 0.000 3.041 39 D HA -0.182 4.565 4.640 0.177 0.000 0.220 39 D C -0.729 175.706 176.300 0.225 0.000 1.157 39 D CA 1.555 55.723 54.000 0.280 0.000 0.876 39 D CB -1.757 39.101 40.800 0.096 0.000 1.107 39 D HN 0.574 nan 8.370 nan 0.000 0.422 40 S N -0.826 115.042 115.700 0.281 0.000 2.452 40 S HA 0.734 5.310 4.470 0.177 0.000 0.284 40 S C 0.713 175.412 174.600 0.164 0.000 1.171 40 S CA 0.416 58.746 58.200 0.217 0.000 1.064 40 S CB 2.488 65.902 63.200 0.356 0.000 0.967 40 S HN 0.682 nan 8.310 nan 0.000 0.484 41 G N 1.364 110.192 108.800 0.046 0.000 2.399 41 G HA2 0.623 4.689 3.960 0.177 0.000 0.256 41 G HA3 0.623 4.689 3.960 0.177 0.000 0.256 41 G C -1.459 173.405 174.900 -0.059 0.000 1.236 41 G CA -0.235 44.848 45.100 -0.027 0.000 0.914 41 G HN 1.526 nan 8.290 nan 0.000 0.482 42 A N -1.114 121.652 122.820 -0.090 0.000 2.475 42 A HA 0.776 5.203 4.320 0.177 0.000 0.301 42 A C -0.649 176.897 177.584 -0.064 0.000 1.059 42 A CA -0.439 51.566 52.037 -0.053 0.000 0.710 42 A CB 1.800 20.792 19.000 -0.013 0.000 1.288 42 A HN 1.603 nan 8.150 nan 0.000 0.408 43 V N 2.068 121.967 119.914 -0.025 0.000 2.508 43 V HA 0.344 4.570 4.120 0.177 0.000 0.281 43 V C 1.436 177.544 176.094 0.022 0.000 1.041 43 V CA 0.812 63.112 62.300 0.000 0.000 1.016 43 V CB 0.735 32.571 31.823 0.023 0.000 0.984 43 V HN 1.197 nan 8.190 nan 0.000 0.478 44 A N 4.161 127.017 122.820 0.060 0.000 1.935 44 A HA 0.272 4.698 4.320 0.177 0.000 0.214 44 A C 1.073 178.686 177.584 0.049 0.000 1.178 44 A CA 1.359 53.467 52.037 0.117 0.000 0.640 44 A CB 0.220 19.389 19.000 0.281 0.000 0.825 44 A HN 0.868 nan 8.150 nan 0.000 0.447 45 T N -2.856 111.719 114.554 0.034 0.000 2.927 45 T HA 0.528 4.984 4.350 0.177 0.000 0.350 45 T C -1.624 173.063 174.700 -0.021 0.000 1.746 45 T CA 0.155 62.227 62.100 -0.047 0.000 1.081 45 T CB 0.772 69.532 68.868 -0.179 0.000 1.551 45 T HN 1.316 nan 8.240 nan 0.000 0.489 46 A N 3.087 125.870 122.820 -0.062 0.000 2.515 46 A HA 0.857 5.283 4.320 0.177 0.000 0.296 46 A C -0.308 177.203 177.584 -0.121 0.000 1.094 46 A CA -0.865 51.129 52.037 -0.072 0.000 0.718 46 A CB 1.440 20.390 19.000 -0.084 0.000 1.307 46 A HN 1.086 nan 8.150 nan 0.000 0.408 47 N N -0.328 118.293 118.700 -0.133 0.000 2.413 47 N HA 0.176 5.023 4.740 0.177 0.000 0.266 47 N C 0.264 175.525 175.510 -0.415 0.000 1.238 47 N CA -0.182 52.669 53.050 -0.331 0.000 0.972 47 N CB -0.030 38.273 38.487 -0.307 0.000 1.210 47 N HN 0.587 nan 8.380 nan 0.000 0.547 48 Y N -0.721 119.261 120.300 -0.530 0.000 2.333 48 Y HA -0.117 4.540 4.550 0.178 0.000 0.290 48 Y C 1.743 177.508 175.900 -0.225 0.000 1.144 48 Y CA 1.358 59.264 58.100 -0.323 0.000 1.228 48 Y CB 0.091 38.356 38.460 -0.326 0.000 0.985 48 Y HN 0.611 nan 8.280 nan 0.000 0.542 49 E N -0.690 119.458 120.200 -0.085 0.000 2.274 49 E HA -0.082 4.374 4.350 0.177 0.000 0.194 49 E C 2.102 178.716 176.600 0.024 0.000 0.996 49 E CA 0.880 57.261 56.400 -0.031 0.000 0.840 49 E CB -0.133 29.566 29.700 -0.002 0.000 0.772 49 E HN 0.431 nan 8.360 nan 0.000 0.491 50 A N 0.248 123.055 122.820 -0.023 0.000 1.943 50 A HA 0.019 4.446 4.320 0.177 0.000 0.213 50 A C 1.930 179.517 177.584 0.006 0.000 1.181 50 A CA 0.488 52.545 52.037 0.033 0.000 0.653 50 A CB -0.030 18.943 19.000 -0.044 0.000 0.833 50 A HN 0.015 nan 8.150 nan 0.000 0.451 51 R N -0.099 120.336 120.500 -0.108 0.000 2.120 51 R HA -0.127 4.319 4.340 0.177 0.000 0.234 51 R C 2.021 178.248 176.300 -0.123 0.000 1.123 51 R CA 1.489 57.510 56.100 -0.132 0.000 0.975 51 R CB -0.259 29.882 30.300 -0.264 0.000 0.866 51 R HN 0.453 nan 8.270 nan 0.000 0.446 52 K N -0.328 119.953 120.400 -0.198 0.000 2.144 52 K HA -0.185 4.242 4.320 0.177 0.000 0.209 52 K C 0.918 177.201 176.600 -0.527 0.000 1.047 52 K CA 1.729 57.756 56.287 -0.433 0.000 0.927 52 K CB -0.044 32.013 32.500 -0.738 0.000 0.716 52 K HN 0.093 nan 8.250 nan 0.000 0.454 53 F N -1.826 118.117 119.950 -0.012 0.000 2.661 53 F HA 0.288 4.921 4.527 0.177 0.000 0.306 53 F C 1.166 176.963 175.800 -0.004 0.000 1.094 53 F CA 0.203 58.200 58.000 -0.005 0.000 1.254 53 F CB 1.470 40.469 39.000 -0.002 0.000 1.040 53 F HN 0.134 nan 8.300 nan 0.000 0.562 54 G N -0.084 108.774 108.800 0.097 0.000 2.192 54 G HA2 -0.197 3.869 3.960 0.177 0.000 0.193 54 G HA3 -0.197 3.869 3.960 0.177 0.000 0.193 54 G C -0.206 174.721 174.900 0.045 0.000 0.999 54 G CA -0.217 44.918 45.100 0.058 0.000 0.659 54 G HN 0.036 nan 8.290 nan 0.000 0.503 55 V N 3.122 123.067 119.914 0.052 0.000 2.322 55 V HA 0.498 4.724 4.120 0.177 0.000 0.258 55 V C 0.604 176.694 176.094 -0.006 0.000 1.074 55 V CA 0.567 62.892 62.300 0.043 0.000 0.909 55 V CB 0.398 32.261 31.823 0.066 0.000 1.090 55 V HN 0.600 nan 8.190 nan 0.000 0.486 56 K N 3.420 123.814 120.400 -0.009 0.000 2.400 56 K HA 0.913 5.340 4.320 0.177 0.000 0.246 56 K C -0.320 176.267 176.600 -0.022 0.000 0.995 56 K CA -0.930 55.335 56.287 -0.037 0.000 0.840 56 K CB 2.123 34.597 32.500 -0.044 0.000 1.293 56 K HN 0.388 nan 8.250 nan 0.000 0.445 57 A N 0.327 123.126 122.820 -0.035 0.000 2.540 57 A HA 0.436 4.862 4.320 0.177 0.000 0.239 57 A C 1.161 178.739 177.584 -0.011 0.000 1.061 57 A CA 1.115 53.140 52.037 -0.020 0.000 0.758 57 A CB -0.983 17.997 19.000 -0.033 0.000 0.991 57 A HN 1.215 nan 8.150 nan 0.000 0.502 58 G N 1.426 110.225 108.800 -0.000 0.000 2.604 58 G HA2 -0.205 3.861 3.960 0.177 0.000 0.205 58 G HA3 -0.205 3.861 3.960 0.177 0.000 0.205 58 G C 0.498 175.399 174.900 0.001 0.000 1.186 58 G CA 0.094 45.195 45.100 0.001 0.000 0.753 58 G HN 1.938 nan 8.290 nan 0.000 0.526 59 I N 1.563 122.134 120.570 0.002 0.000 2.892 59 I HA 0.555 4.832 4.170 0.177 0.000 0.287 59 I C -2.013 174.105 176.117 0.001 0.000 1.205 59 I CA -1.702 59.600 61.300 0.004 0.000 1.409 59 I CB 0.241 38.247 38.000 0.011 0.000 1.367 59 I HN 0.073 nan 8.210 nan 0.000 0.597 60 P HA 0.162 nan 4.420 nan 0.000 0.269 60 P C 0.692 177.983 177.300 -0.016 0.000 1.215 60 P CA -0.019 63.074 63.100 -0.012 0.000 0.780 60 P CB 0.634 32.326 31.700 -0.014 0.000 0.898 61 I N 1.481 122.028 120.570 -0.039 0.000 2.361 61 I HA -0.216 4.061 4.170 0.177 0.000 0.251 61 I C 1.962 178.032 176.117 -0.078 0.000 1.133 61 I CA 1.315 62.577 61.300 -0.064 0.000 1.413 61 I CB -0.223 37.708 38.000 -0.116 0.000 1.073 61 I HN 0.158 nan 8.210 nan 0.000 0.424 62 V N 0.239 120.117 119.914 -0.060 0.000 2.548 62 V HA -0.219 4.007 4.120 0.177 0.000 0.249 62 V C 2.425 178.494 176.094 -0.041 0.000 1.055 62 V CA 1.509 63.770 62.300 -0.065 0.000 1.065 62 V CB -0.505 31.278 31.823 -0.066 0.000 0.681 62 V HN 0.426 nan 8.190 nan 0.000 0.462 63 E N 0.361 120.549 120.200 -0.021 0.000 2.058 63 E HA -0.247 4.210 4.350 0.177 0.000 0.194 63 E C 2.308 178.922 176.600 0.023 0.000 0.997 63 E CA 1.525 57.924 56.400 -0.000 0.000 0.801 63 E CB -0.129 29.575 29.700 0.007 0.000 0.746 63 E HN 0.571 nan 8.360 nan 0.000 0.450 64 A N 1.034 123.881 122.820 0.045 0.000 1.933 64 A HA -0.170 4.257 4.320 0.177 0.000 0.218 64 A C 1.999 179.667 177.584 0.140 0.000 1.175 64 A CA 1.393 53.506 52.037 0.128 0.000 0.628 64 A CB -0.236 18.906 19.000 0.236 0.000 0.814 64 A HN 0.078 nan 8.150 nan 0.000 0.444 65 K N -0.593 119.806 120.400 -0.002 0.000 2.296 65 K HA -0.013 4.414 4.320 0.177 0.000 0.200 65 K C 1.883 178.481 176.600 -0.003 0.000 1.048 65 K CA 0.973 57.228 56.287 -0.053 0.000 0.966 65 K CB -0.014 32.355 32.500 -0.217 0.000 0.754 65 K HN 0.397 nan 8.250 nan 0.000 0.466 66 K N 0.473 120.871 120.400 -0.003 0.000 2.103 66 K HA -0.022 4.404 4.320 0.177 0.000 0.204 66 K C 1.824 178.429 176.600 0.007 0.000 1.052 66 K CA 1.019 57.304 56.287 -0.003 0.000 0.945 66 K CB 0.120 32.616 32.500 -0.007 0.000 0.722 66 K HN 0.066 nan 8.250 nan 0.000 0.443 67 I N 0.107 120.695 120.570 0.031 0.000 2.277 67 I HA -0.122 4.155 4.170 0.177 0.000 0.243 67 I C 0.678 176.791 176.117 -0.007 0.000 1.094 67 I CA 0.879 62.193 61.300 0.023 0.000 1.393 67 I CB 0.302 38.341 38.000 0.066 0.000 1.078 67 I HN -0.009 nan 8.210 nan 0.000 0.417 68 L N 1.964 123.225 121.223 0.063 0.000 2.488 68 L HA 0.256 4.702 4.340 0.177 0.000 0.250 68 L C -1.739 175.236 176.870 0.174 0.000 1.280 68 L CA -1.184 53.690 54.840 0.057 0.000 0.929 68 L CB 1.203 43.294 42.059 0.053 0.000 1.200 68 L HN -0.085 nan 8.230 nan 0.000 0.495 69 P HA -0.110 nan 4.420 nan 0.000 0.218 69 P C 0.586 177.982 177.300 0.160 0.000 1.148 69 P CA 1.242 64.410 63.100 0.114 0.000 0.822 69 P CB 0.278 31.999 31.700 0.035 0.000 0.784 70 N N -0.517 118.243 118.700 0.100 0.000 2.322 70 N HA 0.155 5.001 4.740 0.177 0.000 0.194 70 N C 0.654 176.207 175.510 0.071 0.000 1.126 70 N CA -0.040 53.058 53.050 0.079 0.000 0.845 70 N CB -0.326 38.177 38.487 0.026 0.000 0.976 70 N HN 0.121 nan 8.380 nan 0.000 0.475 71 A N 0.260 123.125 122.820 0.076 0.000 2.386 71 A HA 0.310 4.737 4.320 0.177 0.000 0.248 71 A C 0.314 177.812 177.584 -0.143 0.000 1.082 71 A CA -0.337 51.633 52.037 -0.111 0.000 0.789 71 A CB 0.493 19.300 19.000 -0.322 0.000 1.025 71 A HN 0.021 nan 8.150 nan 0.000 0.490 72 V N 2.498 122.311 119.914 -0.169 0.000 2.427 72 V HA 0.110 4.337 4.120 0.177 0.000 0.268 72 V C -0.870 175.109 176.094 -0.193 0.000 1.046 72 V CA 0.353 62.610 62.300 -0.072 0.000 0.970 72 V CB -0.755 31.058 31.823 -0.017 0.000 1.001 72 V HN 0.633 nan 8.190 nan 0.000 0.476 73 Y N 5.779 126.144 120.300 0.109 0.000 2.385 73 Y HA 0.576 5.232 4.550 0.176 0.000 0.341 73 Y C 0.158 176.188 175.900 0.217 0.000 0.965 73 Y CA -0.395 57.800 58.100 0.160 0.000 1.180 73 Y CB 1.012 39.591 38.460 0.197 0.000 1.139 73 Y HN 0.458 nan 8.280 nan 0.000 0.502 74 L N 6.549 127.953 121.223 0.301 0.000 2.331 74 L HA 0.581 5.027 4.340 0.177 0.000 0.275 74 L C -2.276 174.840 176.870 0.408 0.000 1.022 74 L CA -2.340 52.673 54.840 0.288 0.000 0.812 74 L CB 1.909 44.080 42.059 0.185 0.000 1.257 74 L HN 0.364 nan 8.230 nan 0.000 0.435 75 P HA 0.097 nan 4.420 nan 0.000 0.274 75 P C -0.841 176.619 177.300 0.266 0.000 1.231 75 P CA -0.584 62.800 63.100 0.475 0.000 0.790 75 P CB 0.947 32.832 31.700 0.307 0.000 0.951 76 M N 3.109 122.842 119.600 0.222 0.000 2.217 76 M HA 0.183 4.770 4.480 0.177 0.000 0.354 76 M C 0.130 176.410 176.300 -0.033 0.000 1.225 76 M CA 0.433 55.824 55.300 0.152 0.000 1.137 76 M CB 0.370 33.053 32.600 0.137 0.000 1.576 76 M HN 0.195 nan 8.290 nan 0.000 0.461 77 R N 3.923 124.222 120.500 -0.336 0.000 2.651 77 R HA 0.138 4.584 4.340 0.177 0.000 0.282 77 R C 0.305 175.960 176.300 -1.076 0.000 1.565 77 R CA -0.347 55.398 56.100 -0.593 0.000 1.661 77 R CB 0.579 30.583 30.300 -0.494 0.000 1.189 77 R HN 0.756 nan 8.270 nan 0.000 0.621 78 K N 1.342 121.396 120.400 -0.575 0.000 2.097 78 K HA -0.185 4.241 4.320 0.177 0.000 0.206 78 K C 0.952 177.387 176.600 -0.274 0.000 1.049 78 K CA 1.799 57.853 56.287 -0.389 0.000 0.933 78 K CB 0.415 32.851 32.500 -0.106 0.000 0.717 78 K HN 0.286 nan 8.250 nan 0.000 0.442 79 E N -0.318 119.748 120.200 -0.224 0.000 2.110 79 E HA -0.150 4.306 4.350 0.177 0.000 0.193 79 E C 1.868 178.388 176.600 -0.132 0.000 0.988 79 E CA 1.354 57.687 56.400 -0.112 0.000 0.804 79 E CB -0.247 29.407 29.700 -0.078 0.000 0.745 79 E HN 0.081 nan 8.360 nan 0.000 0.458 80 V N 0.412 120.153 119.914 -0.289 0.000 2.379 80 V HA -0.222 4.004 4.120 0.177 0.000 0.245 80 V C 1.774 177.825 176.094 -0.073 0.000 1.044 80 V CA 1.521 63.694 62.300 -0.211 0.000 1.036 80 V CB -0.679 30.974 31.823 -0.282 0.000 0.664 80 V HN 0.222 nan 8.190 nan 0.000 0.453 81 Y N 0.493 120.758 120.300 -0.059 0.000 2.293 81 Y HA -0.164 4.490 4.550 0.174 0.000 0.291 81 Y C 2.594 178.636 175.900 0.236 0.000 1.137 81 Y CA 1.053 59.153 58.100 -0.000 0.000 1.202 81 Y CB -1.115 37.270 38.460 -0.125 0.000 0.990 81 Y HN 0.273 nan 8.280 nan 0.000 0.537 82 Q N 0.825 120.776 119.800 0.252 0.000 2.050 82 Q HA -0.201 4.245 4.340 0.177 0.000 0.202 82 Q C 2.190 178.305 176.000 0.192 0.000 0.980 82 Q CA 1.919 57.859 55.803 0.229 0.000 0.840 82 Q CB -0.369 28.450 28.738 0.135 0.000 0.898 82 Q HN 0.529 nan 8.270 nan 0.000 0.424 83 Q N -1.030 118.849 119.800 0.132 0.000 2.061 83 Q HA -0.129 4.318 4.340 0.177 0.000 0.204 83 Q C 2.031 178.113 176.000 0.138 0.000 0.984 83 Q CA 2.037 57.904 55.803 0.107 0.000 0.846 83 Q CB -0.083 28.694 28.738 0.064 0.000 0.902 83 Q HN 0.309 nan 8.270 nan 0.000 0.421 84 V N -0.345 119.684 119.914 0.191 0.000 2.261 84 V HA -0.287 3.940 4.120 0.177 0.000 0.246 84 V C 2.245 178.493 176.094 0.257 0.000 1.047 84 V CA 1.887 64.317 62.300 0.217 0.000 1.015 84 V CB -0.930 31.046 31.823 0.256 0.000 0.642 84 V HN 0.431 nan 8.190 nan 0.000 0.446 85 S N -0.323 115.624 115.700 0.411 0.000 2.372 85 S HA -0.274 4.302 4.470 0.177 0.000 0.227 85 S C 2.220 176.928 174.600 0.180 0.000 1.044 85 S CA 2.389 60.769 58.200 0.300 0.000 1.050 85 S CB -0.410 62.976 63.200 0.310 0.000 0.901 85 S HN 0.590 nan 8.310 nan 0.000 0.447 86 S N 0.825 116.616 115.700 0.152 0.000 2.382 86 S HA 0.034 4.611 4.470 0.177 0.000 0.228 86 S C 1.970 176.614 174.600 0.073 0.000 1.027 86 S CA 0.807 59.067 58.200 0.100 0.000 0.991 86 S CB -0.265 62.986 63.200 0.085 0.000 0.823 86 S HN 0.520 nan 8.310 nan 0.000 0.469 87 R N 0.397 120.937 120.500 0.067 0.000 2.115 87 R HA 0.101 4.547 4.340 0.177 0.000 0.226 87 R C 2.041 178.351 176.300 0.017 0.000 1.100 87 R CA 0.958 57.081 56.100 0.038 0.000 0.980 87 R CB -0.361 29.959 30.300 0.033 0.000 0.875 87 R HN 0.429 nan 8.270 nan 0.000 0.445 88 I N 0.368 120.936 120.570 -0.003 0.000 2.353 88 I HA -0.221 4.056 4.170 0.177 0.000 0.248 88 I C 2.157 178.293 176.117 0.032 0.000 1.119 88 I CA 0.817 62.077 61.300 -0.067 0.000 1.417 88 I CB -0.137 37.663 38.000 -0.334 0.000 1.078 88 I HN 0.085 nan 8.210 nan 0.000 0.421 89 M N 0.353 120.006 119.600 0.088 0.000 2.213 89 M HA -0.159 4.428 4.480 0.177 0.000 0.263 89 M C 1.884 178.226 176.300 0.070 0.000 1.062 89 M CA 1.562 56.922 55.300 0.099 0.000 1.105 89 M CB -1.583 31.072 32.600 0.091 0.000 1.385 89 M HN 0.224 nan 8.290 nan 0.000 0.417 90 N N 0.708 119.438 118.700 0.051 0.000 2.120 90 N HA -0.040 4.806 4.740 0.177 0.000 0.188 90 N C 1.840 177.369 175.510 0.032 0.000 1.024 90 N CA 1.033 54.103 53.050 0.034 0.000 0.852 90 N CB -0.441 38.059 38.487 0.022 0.000 1.003 90 N HN 0.353 nan 8.380 nan 0.000 0.424 91 L N 0.225 121.474 121.223 0.043 0.000 2.083 91 L HA -0.111 4.336 4.340 0.177 0.000 0.209 91 L C 2.014 178.977 176.870 0.155 0.000 1.083 91 L CA 0.783 55.665 54.840 0.069 0.000 0.752 91 L CB -0.457 41.652 42.059 0.083 0.000 0.899 91 L HN 0.158 nan 8.230 nan 0.000 0.433 92 L N -0.585 120.735 121.223 0.161 0.000 2.141 92 L HA -0.157 4.290 4.340 0.177 0.000 0.209 92 L C 2.718 179.703 176.870 0.192 0.000 1.094 92 L CA 1.041 56.017 54.840 0.226 0.000 0.763 92 L CB -0.426 41.716 42.059 0.138 0.000 0.908 92 L HN 0.204 nan 8.230 nan 0.000 0.437 93 R N -0.172 120.384 120.500 0.092 0.000 2.189 93 R HA -0.104 4.342 4.340 0.177 0.000 0.223 93 R C 1.915 178.208 176.300 -0.011 0.000 1.092 93 R CA 0.644 56.773 56.100 0.048 0.000 0.989 93 R CB -0.138 30.177 30.300 0.026 0.000 0.876 93 R HN 0.379 nan 8.270 nan 0.000 0.457 94 E N -0.069 120.071 120.200 -0.099 0.000 2.268 94 E HA -0.174 4.283 4.350 0.177 0.000 0.195 94 E C 1.013 177.369 176.600 -0.406 0.000 0.995 94 E CA 1.198 57.423 56.400 -0.291 0.000 0.836 94 E CB 0.026 29.452 29.700 -0.458 0.000 0.763 94 E HN 0.519 nan 8.360 nan 0.000 0.491 95 Y N -0.401 119.906 120.300 0.013 0.000 2.507 95 Y HA 0.214 4.869 4.550 0.176 0.000 0.263 95 Y C 1.036 176.950 175.900 0.022 0.000 1.093 95 Y CA 0.005 58.115 58.100 0.016 0.000 1.285 95 Y CB 0.940 39.409 38.460 0.015 0.000 1.115 95 Y HN -0.211 nan 8.280 nan 0.000 0.533 96 S N -0.902 114.885 115.700 0.145 0.000 2.543 96 S HA 0.274 4.850 4.470 0.177 0.000 0.273 96 S C -0.119 174.522 174.600 0.069 0.000 1.152 96 S CA -0.598 57.662 58.200 0.100 0.000 0.910 96 S CB 1.106 64.375 63.200 0.116 0.000 1.105 96 S HN 0.168 nan 8.310 nan 0.000 0.465 97 E N 2.364 122.594 120.200 0.049 0.000 2.107 97 E HA 0.061 4.518 4.350 0.177 0.000 0.191 97 E C -0.075 176.553 176.600 0.046 0.000 0.982 97 E CA 0.972 57.395 56.400 0.037 0.000 0.809 97 E CB 0.098 29.814 29.700 0.026 0.000 0.756 97 E HN 0.471 nan 8.360 nan 0.000 0.459 98 K N 1.029 121.462 120.400 0.054 0.000 2.292 98 K HA 0.342 4.769 4.320 0.177 0.000 0.290 98 K C -0.646 176.003 176.600 0.082 0.000 1.083 98 K CA -0.035 56.288 56.287 0.060 0.000 0.918 98 K CB 0.699 33.233 32.500 0.056 0.000 1.089 98 K HN 0.063 nan 8.250 nan 0.000 0.473 99 I N 1.241 121.861 120.570 0.082 0.000 2.994 99 I HA 0.280 4.556 4.170 0.177 0.000 0.306 99 I C -1.629 174.553 176.117 0.109 0.000 1.195 99 I CA -0.670 60.692 61.300 0.104 0.000 1.001 99 I CB 2.255 40.308 38.000 0.088 0.000 1.244 99 I HN 0.590 nan 8.210 nan 0.000 0.437 100 E N 6.878 127.171 120.200 0.155 0.000 2.265 100 E HA 0.334 4.791 4.350 0.177 0.000 0.262 100 E C -1.580 175.125 176.600 0.175 0.000 0.889 100 E CA -0.700 55.797 56.400 0.162 0.000 0.789 100 E CB 1.287 31.097 29.700 0.184 0.000 1.221 100 E HN 0.448 nan 8.360 nan 0.000 0.414 101 I N 4.698 125.332 120.570 0.107 0.000 2.329 101 I HA 0.144 4.421 4.170 0.177 0.000 0.295 101 I C 1.151 177.326 176.117 0.097 0.000 1.109 101 I CA 0.149 61.491 61.300 0.070 0.000 1.297 101 I CB -0.213 37.813 38.000 0.044 0.000 1.433 101 I HN 0.704 nan 8.210 nan 0.000 0.509 102 A N 5.434 128.336 122.820 0.138 0.000 1.930 102 A HA 0.093 4.520 4.320 0.177 0.000 0.215 102 A C 1.216 178.848 177.584 0.080 0.000 1.176 102 A CA 1.322 53.461 52.037 0.170 0.000 0.632 102 A CB 0.110 19.314 19.000 0.341 0.000 0.819 102 A HN 0.744 nan 8.150 nan 0.000 0.445 103 S N -2.879 112.827 115.700 0.010 0.000 2.800 103 S HA 0.417 4.994 4.470 0.177 0.000 0.293 103 S C 0.607 175.176 174.600 -0.052 0.000 1.209 103 S CA 0.126 58.323 58.200 -0.005 0.000 0.884 103 S CB 0.001 63.200 63.200 -0.002 0.000 1.244 103 S HN 0.355 nan 8.310 nan 0.000 0.540 104 I N 1.201 121.772 120.570 0.001 0.000 2.676 104 I HA -0.019 4.258 4.170 0.177 0.000 0.259 104 I C 0.812 176.818 176.117 -0.184 0.000 1.194 104 I CA 1.924 63.253 61.300 0.048 0.000 1.473 104 I CB -0.129 38.032 38.000 0.268 0.000 1.096 104 I HN 0.792 nan 8.210 nan 0.000 0.443 105 D N -0.604 119.552 120.400 -0.408 0.000 2.540 105 D HA 0.120 4.866 4.640 0.177 0.000 0.229 105 D C -0.163 175.371 176.300 -1.277 0.000 1.250 105 D CA -0.155 53.252 54.000 -0.990 0.000 0.817 105 D CB 0.077 40.492 40.800 -0.641 0.000 1.060 105 D HN 0.315 nan 8.370 nan 0.000 0.508 106 E N 0.177 119.894 120.200 -0.806 0.000 2.246 106 E HA 0.700 5.157 4.350 0.177 0.000 0.266 106 E C -1.356 174.928 176.600 -0.527 0.000 0.880 106 E CA -0.972 54.996 56.400 -0.719 0.000 0.762 106 E CB 2.405 31.963 29.700 -0.237 0.000 1.180 106 E HN 0.234 nan 8.360 nan 0.000 0.416 107 A N 2.804 125.227 122.820 -0.662 0.000 2.486 107 A HA 0.655 5.082 4.320 0.177 0.000 0.300 107 A C -1.847 175.556 177.584 -0.303 0.000 1.048 107 A CA -0.596 51.265 52.037 -0.293 0.000 0.696 107 A CB 0.808 19.715 19.000 -0.155 0.000 1.278 107 A HN 0.562 nan 8.150 nan 0.000 0.405 108 Y N 0.765 121.129 120.300 0.106 0.000 2.360 108 Y HA 0.610 5.264 4.550 0.173 0.000 0.337 108 Y C -0.381 175.584 175.900 0.108 0.000 1.039 108 Y CA -0.621 57.589 58.100 0.183 0.000 1.109 108 Y CB 1.769 40.361 38.460 0.219 0.000 1.201 108 Y HN 0.465 nan 8.280 nan 0.000 0.458 109 L N 3.721 125.089 121.223 0.242 0.000 2.325 109 L HA 0.283 4.730 4.340 0.177 0.000 0.281 109 L C -0.437 176.536 176.870 0.172 0.000 1.004 109 L CA -0.609 54.333 54.840 0.170 0.000 0.823 109 L CB 1.278 43.409 42.059 0.120 0.000 1.236 109 L HN 0.576 nan 8.230 nan 0.000 0.415 110 D N 4.261 124.745 120.400 0.141 0.000 2.339 110 D HA 0.183 4.930 4.640 0.177 0.000 0.256 110 D C 0.358 176.715 176.300 0.095 0.000 1.214 110 D CA -0.022 54.046 54.000 0.114 0.000 0.877 110 D CB 0.857 41.708 40.800 0.085 0.000 1.111 110 D HN 0.537 nan 8.370 nan 0.000 0.478 111 I N 0.875 121.499 120.570 0.091 0.000 3.531 111 I HA 0.205 4.481 4.170 0.177 0.000 0.341 111 I C 0.724 176.870 176.117 0.049 0.000 1.550 111 I CA -0.605 60.740 61.300 0.075 0.000 1.087 111 I CB 0.513 38.563 38.000 0.083 0.000 1.408 111 I HN -0.045 nan 8.210 nan 0.000 0.484 112 S N 1.031 116.754 115.700 0.040 0.000 2.436 112 S HA -0.028 4.548 4.470 0.177 0.000 0.228 112 S C 0.915 175.522 174.600 0.012 0.000 1.014 112 S CA 1.015 59.225 58.200 0.016 0.000 0.950 112 S CB -0.123 63.087 63.200 0.016 0.000 0.784 112 S HN 0.582 nan 8.310 nan 0.000 0.504 113 D N 0.457 120.870 120.400 0.022 0.000 2.368 113 D HA 0.152 4.898 4.640 0.177 0.000 0.218 113 D C 1.016 177.332 176.300 0.026 0.000 1.112 113 D CA 0.179 54.191 54.000 0.019 0.000 0.834 113 D CB 0.350 41.161 40.800 0.019 0.000 0.953 113 D HN 0.200 nan 8.370 nan 0.000 0.505 114 K N -0.130 120.291 120.400 0.035 0.000 2.399 114 K HA 0.180 4.606 4.320 0.177 0.000 0.196 114 K C 0.835 177.459 176.600 0.040 0.000 1.117 114 K CA 0.336 56.651 56.287 0.046 0.000 0.965 114 K CB 1.371 33.913 32.500 0.071 0.000 0.983 114 K HN 0.101 nan 8.250 nan 0.000 0.531 115 V N -1.557 118.373 119.914 0.026 0.000 2.971 115 V HA 0.483 4.710 4.120 0.177 0.000 0.309 115 V C 0.601 176.686 176.094 -0.014 0.000 1.130 115 V CA -1.075 61.234 62.300 0.015 0.000 0.964 115 V CB 2.529 34.368 31.823 0.027 0.000 1.029 115 V HN -0.102 nan 8.190 nan 0.000 0.427 116 R N 1.067 121.555 120.500 -0.020 0.000 2.066 116 R HA 0.216 4.662 4.340 0.177 0.000 0.224 116 R C 0.042 176.288 176.300 -0.091 0.000 1.122 116 R CA 1.553 57.627 56.100 -0.043 0.000 0.974 116 R CB 0.068 30.354 30.300 -0.024 0.000 0.871 116 R HN 1.009 nan 8.270 nan 0.000 0.435 117 D N -2.866 117.484 120.400 -0.084 0.000 2.566 117 D HA 0.051 4.798 4.640 0.177 0.000 0.254 117 D C 0.012 176.251 176.300 -0.102 0.000 1.090 117 D CA -0.775 53.142 54.000 -0.138 0.000 1.034 117 D CB -0.014 40.756 40.800 -0.050 0.000 1.434 117 D HN -0.180 nan 8.370 nan 0.000 0.509 118 Y N -0.517 119.807 120.300 0.040 0.000 2.497 118 Y HA 0.041 4.697 4.550 0.176 0.000 0.292 118 Y C 2.481 178.423 175.900 0.071 0.000 1.137 118 Y CA 0.753 58.887 58.100 0.057 0.000 1.285 118 Y CB -0.283 38.205 38.460 0.046 0.000 0.991 118 Y HN 0.386 nan 8.280 nan 0.000 0.556 119 R N 0.590 121.192 120.500 0.170 0.000 2.066 119 R HA -0.177 4.269 4.340 0.177 0.000 0.232 119 R C 1.922 178.309 176.300 0.145 0.000 1.131 119 R CA 1.836 58.006 56.100 0.117 0.000 0.955 119 R CB -0.130 30.205 30.300 0.059 0.000 0.851 119 R HN 0.363 nan 8.270 nan 0.000 0.432 120 E N -0.335 119.929 120.200 0.108 0.000 2.106 120 E HA -0.154 4.302 4.350 0.177 0.000 0.192 120 E C 1.889 178.559 176.600 0.117 0.000 0.984 120 E CA 0.983 57.441 56.400 0.096 0.000 0.806 120 E CB -0.042 29.692 29.700 0.058 0.000 0.750 120 E HN 0.454 nan 8.360 nan 0.000 0.458 121 A N 0.682 123.585 122.820 0.138 0.000 1.883 121 A HA -0.243 4.183 4.320 0.177 0.000 0.217 121 A C 2.007 179.683 177.584 0.153 0.000 1.186 121 A CA 1.508 53.633 52.037 0.146 0.000 0.624 121 A CB -0.891 18.236 19.000 0.212 0.000 0.822 121 A HN 0.449 nan 8.150 nan 0.000 0.444 122 Y N 1.294 121.640 120.300 0.076 0.000 2.128 122 Y HA -0.266 4.391 4.550 0.178 0.000 0.284 122 Y C 2.256 178.168 175.900 0.020 0.000 1.154 122 Y CA 2.260 60.388 58.100 0.047 0.000 1.149 122 Y CB -0.179 38.309 38.460 0.048 0.000 0.976 122 Y HN 0.337 nan 8.280 nan 0.000 0.505 123 N N 0.267 119.096 118.700 0.215 0.000 2.244 123 N HA -0.156 4.691 4.740 0.177 0.000 0.183 123 N C 1.750 177.262 175.510 0.004 0.000 1.016 123 N CA 1.340 54.460 53.050 0.117 0.000 0.866 123 N CB -0.517 38.048 38.487 0.129 0.000 0.980 123 N HN 0.422 nan 8.380 nan 0.000 0.430 124 L N 0.719 121.938 121.223 -0.005 0.000 2.179 124 L HA 0.161 4.607 4.340 0.177 0.000 0.208 124 L C 1.992 178.759 176.870 -0.173 0.000 1.096 124 L CA 1.339 56.139 54.840 -0.066 0.000 0.779 124 L CB -0.984 41.062 42.059 -0.022 0.000 0.922 124 L HN 0.083 nan 8.230 nan 0.000 0.443 125 G N -0.063 108.644 108.800 -0.156 0.000 2.440 125 G HA2 -0.238 3.829 3.960 0.177 0.000 0.218 125 G HA3 -0.238 3.829 3.960 0.177 0.000 0.218 125 G C 1.547 176.296 174.900 -0.252 0.000 1.154 125 G CA 1.163 46.135 45.100 -0.213 0.000 0.767 125 G HN 0.440 nan 8.290 nan 0.000 0.552 126 L N -0.081 120.982 121.223 -0.267 0.000 2.201 126 L HA 0.037 4.484 4.340 0.177 0.000 0.212 126 L C 2.646 179.431 176.870 -0.143 0.000 1.105 126 L CA 0.967 55.682 54.840 -0.208 0.000 0.775 126 L CB -0.295 41.665 42.059 -0.165 0.000 0.913 126 L HN 0.296 nan 8.230 nan 0.000 0.440 127 E N 0.607 120.720 120.200 -0.145 0.000 2.208 127 E HA -0.150 4.306 4.350 0.177 0.000 0.193 127 E C 2.221 178.683 176.600 -0.230 0.000 0.988 127 E CA 0.676 57.003 56.400 -0.123 0.000 0.828 127 E CB 0.164 29.825 29.700 -0.065 0.000 0.763 127 E HN 0.503 nan 8.360 nan 0.000 0.478 128 I N 0.321 120.675 120.570 -0.360 0.000 2.400 128 I HA -0.177 4.100 4.170 0.177 0.000 0.248 128 I C 2.306 178.308 176.117 -0.192 0.000 1.109 128 I CA 0.642 61.706 61.300 -0.394 0.000 1.425 128 I CB -0.027 37.707 38.000 -0.444 0.000 1.094 128 I HN -0.052 nan 8.210 nan 0.000 0.425 129 K N 0.867 121.168 120.400 -0.165 0.000 2.009 129 K HA -0.186 4.241 4.320 0.177 0.000 0.210 129 K C 1.923 178.472 176.600 -0.084 0.000 1.049 129 K CA 1.762 57.980 56.287 -0.116 0.000 0.929 129 K CB -0.198 32.232 32.500 -0.116 0.000 0.714 129 K HN 0.252 nan 8.250 nan 0.000 0.440 130 N N 0.994 119.651 118.700 -0.072 0.000 2.166 130 N HA -0.169 4.678 4.740 0.177 0.000 0.186 130 N C 1.629 177.126 175.510 -0.022 0.000 1.019 130 N CA 1.120 54.147 53.050 -0.038 0.000 0.856 130 N CB -0.191 38.282 38.487 -0.024 0.000 0.993 130 N HN 0.060 nan 8.380 nan 0.000 0.426 131 K N 1.366 121.759 120.400 -0.012 0.000 2.057 131 K HA 0.082 4.508 4.320 0.177 0.000 0.207 131 K C 1.823 178.423 176.600 -0.000 0.000 1.049 131 K CA 0.911 57.216 56.287 0.030 0.000 0.931 131 K CB -0.327 32.247 32.500 0.124 0.000 0.714 131 K HN 0.175 nan 8.250 nan 0.000 0.440 132 I N 0.042 120.587 120.570 -0.041 0.000 2.500 132 I HA -0.153 4.124 4.170 0.177 0.000 0.252 132 I C 1.866 177.937 176.117 -0.076 0.000 1.142 132 I CA 0.230 61.481 61.300 -0.081 0.000 1.451 132 I CB -0.146 37.764 38.000 -0.150 0.000 1.093 132 I HN 0.117 nan 8.210 nan 0.000 0.430 133 L N 0.944 122.132 121.223 -0.060 0.000 2.083 133 L HA -0.187 4.260 4.340 0.177 0.000 0.209 133 L C 2.324 179.177 176.870 -0.028 0.000 1.083 133 L CA 1.874 56.688 54.840 -0.043 0.000 0.752 133 L CB -0.658 41.381 42.059 -0.034 0.000 0.899 133 L HN 0.205 nan 8.230 nan 0.000 0.433 134 E N -1.047 119.142 120.200 -0.019 0.000 2.047 134 E HA -0.182 4.274 4.350 0.177 0.000 0.191 134 E C 1.962 178.556 176.600 -0.009 0.000 0.987 134 E CA 1.033 57.428 56.400 -0.008 0.000 0.799 134 E CB 0.144 29.845 29.700 0.002 0.000 0.752 134 E HN 0.372 nan 8.360 nan 0.000 0.449 135 K N 0.087 120.478 120.400 -0.013 0.000 2.128 135 K HA 0.008 4.434 4.320 0.177 0.000 0.202 135 K C 1.518 178.107 176.600 -0.018 0.000 1.050 135 K CA 0.776 57.056 56.287 -0.012 0.000 0.966 135 K CB 0.300 32.794 32.500 -0.010 0.000 0.759 135 K HN 0.032 nan 8.250 nan 0.000 0.454 136 E N 0.542 120.722 120.200 -0.034 0.000 2.562 136 E HA 0.069 4.525 4.350 0.177 0.000 0.214 136 E C -0.320 176.259 176.600 -0.036 0.000 0.979 136 E CA -0.088 56.291 56.400 -0.036 0.000 1.002 136 E CB 0.678 30.342 29.700 -0.059 0.000 1.048 136 E HN 0.048 nan 8.360 nan 0.000 0.488 137 K N 0.855 121.234 120.400 -0.034 0.000 3.016 137 K HA -0.178 4.249 4.320 0.177 0.000 0.262 137 K C -0.039 176.536 176.600 -0.042 0.000 1.043 137 K CA 0.641 56.911 56.287 -0.028 0.000 0.761 137 K CB -1.514 30.978 32.500 -0.014 0.000 1.230 137 K HN 0.199 nan 8.250 nan 0.000 0.485 138 I N 1.739 122.267 120.570 -0.070 0.000 2.378 138 I HA 0.094 4.370 4.170 0.177 0.000 0.291 138 I C 1.255 177.312 176.117 -0.100 0.000 0.992 138 I CA -0.369 60.874 61.300 -0.095 0.000 1.154 138 I CB 1.579 39.497 38.000 -0.136 0.000 1.315 138 I HN 0.092 nan 8.210 nan 0.000 0.448 139 T N 4.391 118.899 114.554 -0.076 0.000 2.910 139 T HA 0.626 5.083 4.350 0.177 0.000 0.293 139 T C 0.027 174.703 174.700 -0.040 0.000 1.015 139 T CA -0.538 61.533 62.100 -0.047 0.000 1.094 139 T CB 1.670 70.538 68.868 0.000 0.000 0.968 139 T HN 0.505 nan 8.240 nan 0.000 0.521 140 V N -0.997 118.905 119.914 -0.019 0.000 3.181 140 V HA 0.847 5.073 4.120 0.177 0.000 0.308 140 V C -0.506 175.592 176.094 0.006 0.000 1.214 140 V CA -0.987 61.329 62.300 0.028 0.000 1.053 140 V CB 1.830 33.689 31.823 0.059 0.000 1.069 140 V HN 1.012 nan 8.190 nan 0.000 0.441 141 T N 1.676 116.233 114.554 0.005 0.000 2.797 141 T HA 0.698 5.154 4.350 0.177 0.000 0.279 141 T C -0.548 174.130 174.700 -0.038 0.000 0.991 141 T CA -0.320 61.778 62.100 -0.004 0.000 0.979 141 T CB 1.444 70.333 68.868 0.036 0.000 0.943 141 T HN 0.760 nan 8.240 nan 0.000 0.444 142 V N 2.549 122.441 119.914 -0.037 0.000 2.435 142 V HA 0.796 5.022 4.120 0.177 0.000 0.290 142 V C 0.573 176.688 176.094 0.035 0.000 1.030 142 V CA -0.631 61.646 62.300 -0.037 0.000 0.881 142 V CB 1.755 33.523 31.823 -0.090 0.000 0.983 142 V HN 1.032 nan 8.190 nan 0.000 0.445 143 G N 4.377 113.246 108.800 0.114 0.000 2.530 143 G HA2 0.773 4.840 3.960 0.177 0.000 0.316 143 G HA3 0.773 4.840 3.960 0.177 0.000 0.316 143 G C -1.283 173.715 174.900 0.163 0.000 1.298 143 G CA -0.474 44.715 45.100 0.147 0.000 0.948 143 G HN 0.579 nan 8.290 nan 0.000 0.486 144 I N 1.436 122.089 120.570 0.137 0.000 2.436 144 I HA 0.611 4.887 4.170 0.177 0.000 0.289 144 I C 0.181 176.384 176.117 0.144 0.000 1.010 144 I CA -0.288 61.117 61.300 0.174 0.000 1.098 144 I CB 2.254 40.373 38.000 0.198 0.000 1.266 144 I HN 0.532 nan 8.210 nan 0.000 0.434 145 S N 3.024 118.857 115.700 0.222 0.000 2.843 145 S HA 0.351 4.927 4.470 0.177 0.000 0.301 145 S C 0.377 175.174 174.600 0.329 0.000 1.206 145 S CA -0.699 57.620 58.200 0.200 0.000 0.875 145 S CB 1.306 64.618 63.200 0.187 0.000 1.248 145 S HN 0.715 nan 8.310 nan 0.000 0.555 146 K N 0.352 120.915 120.400 0.273 0.000 2.418 146 K HA 0.123 4.550 4.320 0.177 0.000 0.195 146 K C 0.098 176.826 176.600 0.213 0.000 1.035 146 K CA 0.682 57.114 56.287 0.242 0.000 1.003 146 K CB -0.481 32.126 32.500 0.179 0.000 0.793 146 K HN 0.504 nan 8.250 nan 0.000 0.494 147 N N -1.156 117.700 118.700 0.259 0.000 2.708 147 N HA 0.158 5.005 4.740 0.177 0.000 0.257 147 N C -0.362 175.314 175.510 0.277 0.000 1.373 147 N CA -1.094 52.129 53.050 0.288 0.000 0.843 147 N CB 1.402 40.135 38.487 0.411 0.000 1.503 147 N HN -0.283 nan 8.380 nan 0.000 0.504 148 K N -0.337 120.209 120.400 0.244 0.000 2.044 148 K HA -0.144 4.282 4.320 0.177 0.000 0.210 148 K C 1.316 177.972 176.600 0.092 0.000 1.049 148 K CA 1.873 58.223 56.287 0.106 0.000 0.927 148 K CB -0.409 31.939 32.500 -0.253 0.000 0.713 148 K HN 0.384 nan 8.250 nan 0.000 0.443 149 V N 0.457 120.347 119.914 -0.040 0.000 2.307 149 V HA -0.209 4.017 4.120 0.177 0.000 0.245 149 V C 1.935 177.856 176.094 -0.289 0.000 1.045 149 V CA 1.702 63.838 62.300 -0.273 0.000 1.024 149 V CB -0.451 31.006 31.823 -0.610 0.000 0.651 149 V HN 0.173 nan 8.190 nan 0.000 0.449 150 F N 0.327 120.236 119.950 -0.069 0.000 2.456 150 F HA 0.113 4.747 4.527 0.179 0.000 0.298 150 F C 2.307 178.095 175.800 -0.021 0.000 1.104 150 F CA 0.861 58.830 58.000 -0.051 0.000 1.435 150 F CB -0.613 38.367 39.000 -0.033 0.000 1.078 150 F HN 0.067 nan 8.300 nan 0.000 0.546 151 A N -0.119 122.804 122.820 0.171 0.000 1.930 151 A HA -0.212 4.215 4.320 0.177 0.000 0.217 151 A C 2.247 179.825 177.584 -0.010 0.000 1.175 151 A CA 1.677 53.802 52.037 0.146 0.000 0.627 151 A CB -0.574 18.578 19.000 0.253 0.000 0.815 151 A HN 0.329 nan 8.150 nan 0.000 0.443 152 K N -0.458 119.787 120.400 -0.258 0.000 2.103 152 K HA 0.033 4.460 4.320 0.177 0.000 0.204 152 K C 1.685 178.142 176.600 -0.238 0.000 1.052 152 K CA 1.063 56.981 56.287 -0.615 0.000 0.945 152 K CB -0.233 31.800 32.500 -0.778 0.000 0.722 152 K HN 0.474 nan 8.250 nan 0.000 0.443 153 I N 0.979 121.450 120.570 -0.164 0.000 2.394 153 I HA -0.217 4.059 4.170 0.177 0.000 0.251 153 I C 2.320 178.433 176.117 -0.006 0.000 1.136 153 I CA 0.976 62.218 61.300 -0.096 0.000 1.425 153 I CB -0.172 37.749 38.000 -0.132 0.000 1.079 153 I HN 0.213 nan 8.210 nan 0.000 0.425 154 A N 0.607 123.447 122.820 0.033 0.000 1.930 154 A HA -0.120 4.306 4.320 0.177 0.000 0.217 154 A C 2.528 180.154 177.584 0.070 0.000 1.175 154 A CA 1.691 53.765 52.037 0.062 0.000 0.627 154 A CB -0.740 18.309 19.000 0.080 0.000 0.815 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 A N -0.067 122.814 122.820 0.101 0.000 1.930 155 A HA -0.146 4.281 4.320 0.177 0.000 0.217 155 A C 1.735 179.376 177.584 0.094 0.000 1.175 155 A CA 1.729 53.847 52.037 0.134 0.000 0.627 155 A CB -0.486 18.689 19.000 0.291 0.000 0.815 155 A HN 0.444 nan 8.150 nan 0.000 0.443 156 D N -0.339 120.100 120.400 0.064 0.000 2.178 156 D HA -0.114 4.633 4.640 0.177 0.000 0.201 156 D C 1.935 178.260 176.300 0.042 0.000 0.980 156 D CA 1.314 55.344 54.000 0.050 0.000 0.842 156 D CB -0.275 40.533 40.800 0.014 0.000 0.948 156 D HN 0.513 nan 8.370 nan 0.000 0.472 157 M N -0.009 119.610 119.600 0.032 0.000 2.288 157 M HA 0.015 4.602 4.480 0.177 0.000 0.266 157 M C 1.829 178.140 176.300 0.019 0.000 1.072 157 M CA 0.879 56.193 55.300 0.023 0.000 1.132 157 M CB 0.228 32.841 32.600 0.022 0.000 1.386 157 M HN -0.092 nan 8.290 nan 0.000 0.432 158 A N -0.167 122.669 122.820 0.028 0.000 2.345 158 A HA 0.147 4.573 4.320 0.177 0.000 0.225 158 A C 0.797 178.385 177.584 0.007 0.000 1.243 158 A CA -0.208 51.840 52.037 0.018 0.000 0.875 158 A CB -0.200 18.818 19.000 0.030 0.000 0.929 158 A HN 0.246 nan 8.150 nan 0.000 0.502 159 K N 0.864 121.277 120.400 0.021 0.000 2.186 159 K HA 0.015 4.442 4.320 0.177 0.000 0.250 159 K C -1.888 174.665 176.600 -0.079 0.000 1.044 159 K CA -0.488 55.815 56.287 0.027 0.000 0.795 159 K CB -0.508 32.055 32.500 0.105 0.000 1.052 159 K HN 0.129 nan 8.250 nan 0.000 0.535 160 P HA -0.295 nan 4.420 nan 0.000 0.271 160 P C -0.165 177.122 177.300 -0.022 0.000 1.141 160 P CA 0.747 63.803 63.100 -0.073 0.000 0.750 160 P CB 0.070 31.602 31.700 -0.280 0.000 0.733 161 N N -0.083 118.637 118.700 0.033 0.000 2.701 161 N HA -0.192 4.654 4.740 0.177 0.000 0.250 161 N C 0.286 175.790 175.510 -0.010 0.000 1.046 161 N CA 1.524 54.582 53.050 0.013 0.000 0.733 161 N CB -1.110 37.386 38.487 0.016 0.000 0.973 161 N HN 0.694 nan 8.380 nan 0.000 0.541 162 G N -0.447 108.348 108.800 -0.008 0.000 2.705 162 G HA2 0.786 4.852 3.960 0.177 0.000 0.299 162 G HA3 0.786 4.852 3.960 0.177 0.000 0.299 162 G C -0.637 174.248 174.900 -0.025 0.000 1.315 162 G CA -0.434 44.660 45.100 -0.011 0.000 1.045 162 G HN 0.401 nan 8.290 nan 0.000 0.517 163 I N -0.948 119.614 120.570 -0.013 0.000 2.753 163 I HA 0.637 4.913 4.170 0.177 0.000 0.291 163 I C -1.843 174.308 176.117 0.057 0.000 1.425 163 I CA -0.892 60.386 61.300 -0.037 0.000 1.039 163 I CB 2.271 40.150 38.000 -0.202 0.000 1.349 163 I HN 0.549 nan 8.210 nan 0.000 0.430 164 K N 5.879 126.324 120.400 0.076 0.000 2.587 164 K HA 0.539 4.965 4.320 0.177 0.000 0.256 164 K C -2.156 174.500 176.600 0.092 0.000 0.974 164 K CA -0.424 55.925 56.287 0.105 0.000 0.855 164 K CB 1.843 34.382 32.500 0.066 0.000 1.292 164 K HN 0.317 nan 8.250 nan 0.000 0.444 165 V N 5.355 125.324 119.914 0.091 0.000 2.644 165 V HA 0.520 4.747 4.120 0.177 0.000 0.295 165 V C 0.108 176.145 176.094 -0.095 0.000 1.053 165 V CA -0.552 61.741 62.300 -0.012 0.000 0.987 165 V CB 1.321 33.123 31.823 -0.035 0.000 1.006 165 V HN 0.697 nan 8.190 nan 0.000 0.472 166 I N 3.664 124.123 120.570 -0.185 0.000 2.466 166 I HA 0.281 4.558 4.170 0.177 0.000 0.279 166 I C -0.442 175.451 176.117 -0.373 0.000 1.033 166 I CA -0.658 60.532 61.300 -0.183 0.000 1.123 166 I CB 1.472 39.442 38.000 -0.049 0.000 1.237 166 I HN 0.789 nan 8.210 nan 0.000 0.460 167 D N 3.052 123.217 120.400 -0.391 0.000 2.398 167 D HA 0.055 4.801 4.640 0.177 0.000 0.247 167 D C 0.645 176.827 176.300 -0.196 0.000 1.227 167 D CA -0.292 53.454 54.000 -0.423 0.000 0.980 167 D CB 0.892 41.550 40.800 -0.237 0.000 1.106 167 D HN 0.256 nan 8.370 nan 0.000 0.493 168 D N -0.912 119.456 120.400 -0.054 0.000 2.182 168 D HA -0.135 4.612 4.640 0.177 0.000 0.201 168 D C 1.538 177.782 176.300 -0.093 0.000 0.986 168 D CA 1.003 54.974 54.000 -0.048 0.000 0.847 168 D CB 0.049 40.866 40.800 0.029 0.000 0.942 168 D HN 0.430 nan 8.370 nan 0.000 0.467 169 E N 0.231 120.387 120.200 -0.073 0.000 2.216 169 E HA -0.083 4.374 4.350 0.177 0.000 0.192 169 E C 1.770 178.316 176.600 -0.090 0.000 0.988 169 E CA 0.283 56.642 56.400 -0.069 0.000 0.834 169 E CB 0.037 29.711 29.700 -0.043 0.000 0.772 169 E HN 0.467 nan 8.360 nan 0.000 0.479 170 E N 0.697 120.831 120.200 -0.110 0.000 2.285 170 E HA -0.073 4.383 4.350 0.177 0.000 0.194 170 E C 2.061 178.561 176.600 -0.167 0.000 0.997 170 E CA 0.185 56.520 56.400 -0.109 0.000 0.845 170 E CB 0.397 30.041 29.700 -0.094 0.000 0.782 170 E HN -0.007 nan 8.360 nan 0.000 0.491 171 V N 1.602 121.346 119.914 -0.283 0.000 2.295 171 V HA -0.260 3.967 4.120 0.177 0.000 0.246 171 V C 2.352 178.242 176.094 -0.339 0.000 1.049 171 V CA 1.493 63.461 62.300 -0.554 0.000 1.024 171 V CB -0.387 31.020 31.823 -0.694 0.000 0.648 171 V HN 0.131 nan 8.190 nan 0.000 0.447 172 K N 0.070 120.347 120.400 -0.204 0.000 2.044 172 K HA -0.200 4.226 4.320 0.177 0.000 0.210 172 K C 2.243 178.798 176.600 -0.073 0.000 1.049 172 K CA 1.604 57.823 56.287 -0.114 0.000 0.927 172 K CB -0.558 31.895 32.500 -0.078 0.000 0.713 172 K HN 0.356 nan 8.250 nan 0.000 0.443 173 R N 0.490 120.949 120.500 -0.069 0.000 2.096 173 R HA -0.004 4.442 4.340 0.177 0.000 0.235 173 R C 2.356 178.650 176.300 -0.011 0.000 1.127 173 R CA 0.916 56.994 56.100 -0.036 0.000 0.968 173 R CB -0.071 30.208 30.300 -0.035 0.000 0.861 173 R HN 0.114 nan 8.270 nan 0.000 0.440 174 L N 0.004 121.226 121.223 -0.002 0.000 2.179 174 L HA -0.069 4.378 4.340 0.177 0.000 0.208 174 L C 2.242 179.180 176.870 0.113 0.000 1.096 174 L CA 0.661 55.549 54.840 0.080 0.000 0.779 174 L CB -0.219 41.955 42.059 0.191 0.000 0.922 174 L HN 0.223 nan 8.230 nan 0.000 0.443 175 I N -0.205 120.421 120.570 0.094 0.000 2.248 175 I HA -0.332 3.945 4.170 0.177 0.000 0.248 175 I C 2.751 178.892 176.117 0.040 0.000 1.107 175 I CA 1.441 62.794 61.300 0.089 0.000 1.373 175 I CB -0.228 37.800 38.000 0.048 0.000 1.055 175 I HN 0.230 nan 8.210 nan 0.000 0.418 176 R N 0.048 120.560 120.500 0.020 0.000 2.075 176 R HA -0.058 4.388 4.340 0.177 0.000 0.226 176 R C 1.638 177.944 176.300 0.010 0.000 1.114 176 R CA 1.147 57.252 56.100 0.010 0.000 0.972 176 R CB 0.017 30.317 30.300 0.000 0.000 0.869 176 R HN 0.350 nan 8.270 nan 0.000 0.437 177 E N -0.270 119.939 120.200 0.014 0.000 2.539 177 E HA 0.066 4.523 4.350 0.177 0.000 0.215 177 E C -0.694 175.914 176.600 0.012 0.000 0.965 177 E CA -0.312 56.093 56.400 0.010 0.000 1.019 177 E CB 0.692 30.395 29.700 0.005 0.000 1.059 177 E HN -0.062 nan 8.360 nan 0.000 0.496 178 L N 2.377 123.613 121.223 0.023 0.000 2.360 178 L HA 0.107 4.553 4.340 0.177 0.000 0.276 178 L C -0.040 176.828 176.870 -0.003 0.000 1.121 178 L CA -0.018 54.831 54.840 0.015 0.000 0.845 178 L CB 0.573 42.651 42.059 0.032 0.000 1.143 178 L HN -0.118 nan 8.230 nan 0.000 0.452 179 D N 4.125 124.520 120.400 -0.009 0.000 2.658 179 D HA -0.179 4.568 4.640 0.177 0.000 0.230 179 D C 1.227 177.511 176.300 -0.028 0.000 1.118 179 D CA 0.667 54.657 54.000 -0.016 0.000 0.848 179 D CB 0.627 41.418 40.800 -0.015 0.000 1.160 179 D HN 0.735 nan 8.370 nan 0.000 0.497 180 I N 3.380 123.932 120.570 -0.030 0.000 2.830 180 I HA -0.186 4.090 4.170 0.177 0.000 0.263 180 I C 2.055 178.145 176.117 -0.045 0.000 1.230 180 I CA 0.568 61.842 61.300 -0.044 0.000 1.480 180 I CB 0.167 38.144 38.000 -0.038 0.000 1.095 180 I HN 0.475 nan 8.210 nan 0.000 0.455 181 A N -0.166 122.634 122.820 -0.033 0.000 2.121 181 A HA -0.162 4.265 4.320 0.177 0.000 0.218 181 A C 1.511 179.074 177.584 -0.035 0.000 1.154 181 A CA 1.387 53.407 52.037 -0.029 0.000 0.679 181 A CB -0.351 18.636 19.000 -0.021 0.000 0.795 181 A HN 0.406 nan 8.150 nan 0.000 0.458 182 D N -0.470 119.904 120.400 -0.044 0.000 2.339 182 D HA 0.142 4.888 4.640 0.177 0.000 0.217 182 D C 0.061 176.307 176.300 -0.091 0.000 1.050 182 D CA 0.135 54.103 54.000 -0.053 0.000 0.856 182 D CB 0.170 40.944 40.800 -0.042 0.000 0.922 182 D HN 0.141 nan 8.370 nan 0.000 0.518 183 V N 2.909 122.758 119.914 -0.107 0.000 2.508 183 V HA 0.096 4.323 4.120 0.177 0.000 0.281 183 V C -1.949 174.092 176.094 -0.088 0.000 1.041 183 V CA -1.364 60.840 62.300 -0.160 0.000 1.016 183 V CB 0.860 32.573 31.823 -0.184 0.000 0.984 183 V HN -0.087 nan 8.190 nan 0.000 0.478 184 P HA 0.123 nan 4.420 nan 0.000 0.263 184 P C 0.981 178.309 177.300 0.047 0.000 1.175 184 P CA 1.546 64.621 63.100 -0.041 0.000 0.761 184 P CB 0.426 32.080 31.700 -0.077 0.000 0.794 185 G N 2.562 111.361 108.800 -0.003 0.000 2.199 185 G HA2 -0.203 3.863 3.960 0.177 0.000 0.254 185 G HA3 -0.203 3.863 3.960 0.177 0.000 0.254 185 G C 0.104 175.006 174.900 0.003 0.000 0.982 185 G CA -0.428 44.656 45.100 -0.026 0.000 0.632 185 G HN 0.497 nan 8.290 nan 0.000 0.529 186 I N 2.737 123.317 120.570 0.017 0.000 2.361 186 I HA 0.456 4.732 4.170 0.177 0.000 0.282 186 I C 1.367 177.480 176.117 -0.008 0.000 1.075 186 I CA -0.358 60.948 61.300 0.010 0.000 1.205 186 I CB 0.035 38.041 38.000 0.010 0.000 1.406 186 I HN 0.155 nan 8.210 nan 0.000 0.481 187 G N 4.512 113.305 108.800 -0.010 0.000 2.588 187 G HA2 0.089 4.156 3.960 0.177 0.000 0.278 187 G HA3 0.089 4.156 3.960 0.177 0.000 0.278 187 G C 0.712 175.605 174.900 -0.012 0.000 1.307 187 G CA -0.311 44.781 45.100 -0.013 0.000 1.016 187 G HN 0.569 nan 8.290 nan 0.000 0.503 188 N N -0.770 117.923 118.700 -0.012 0.000 2.244 188 N HA -0.107 4.739 4.740 0.177 0.000 0.183 188 N C 2.137 177.641 175.510 -0.011 0.000 1.016 188 N CA 0.565 53.608 53.050 -0.011 0.000 0.866 188 N CB -0.024 38.456 38.487 -0.010 0.000 0.980 188 N HN 0.305 nan 8.380 nan 0.000 0.430 189 I N 0.868 121.431 120.570 -0.011 0.000 2.142 189 I HA -0.210 4.066 4.170 0.177 0.000 0.240 189 I C 1.989 178.098 176.117 -0.013 0.000 1.078 189 I CA 1.514 62.807 61.300 -0.012 0.000 1.343 189 I CB -1.600 36.393 38.000 -0.012 0.000 1.046 189 I HN 0.157 nan 8.210 nan 0.000 0.405 190 T N 1.302 115.848 114.554 -0.013 0.000 2.833 190 T HA -0.088 4.369 4.350 0.177 0.000 0.269 190 T C 1.995 176.687 174.700 -0.013 0.000 1.054 190 T CA 1.352 63.445 62.100 -0.013 0.000 1.135 190 T CB -0.335 68.528 68.868 -0.008 0.000 0.869 190 T HN 0.446 nan 8.240 nan 0.000 0.466 191 A N 1.559 124.372 122.820 -0.013 0.000 1.930 191 A HA -0.095 4.331 4.320 0.177 0.000 0.217 191 A C 2.321 179.897 177.584 -0.014 0.000 1.175 191 A CA 1.111 53.139 52.037 -0.014 0.000 0.627 191 A CB -0.262 18.730 19.000 -0.014 0.000 0.815 191 A HN 0.278 nan 8.150 nan 0.000 0.443 192 E N 0.225 120.417 120.200 -0.013 0.000 2.152 192 E HA -0.098 4.359 4.350 0.177 0.000 0.192 192 E C 1.886 178.477 176.600 -0.014 0.000 0.983 192 E CA 1.043 57.436 56.400 -0.012 0.000 0.818 192 E CB -0.224 29.470 29.700 -0.011 0.000 0.758 192 E HN 0.681 nan 8.360 nan 0.000 0.467 193 K N 0.458 120.848 120.400 -0.016 0.000 2.062 193 K HA 0.006 4.432 4.320 0.177 0.000 0.205 193 K C 2.337 178.925 176.600 -0.020 0.000 1.051 193 K CA 0.646 56.922 56.287 -0.018 0.000 0.941 193 K CB -0.100 32.387 32.500 -0.021 0.000 0.719 193 K HN 0.041 nan 8.250 nan 0.000 0.440 194 L N 1.118 122.330 121.223 -0.019 0.000 2.046 194 L HA -0.187 4.259 4.340 0.177 0.000 0.208 194 L C 2.527 179.387 176.870 -0.017 0.000 1.077 194 L CA 1.263 56.092 54.840 -0.020 0.000 0.747 194 L CB -0.309 41.739 42.059 -0.019 0.000 0.896 194 L HN 0.135 nan 8.230 nan 0.000 0.432 195 K N -0.103 120.288 120.400 -0.015 0.000 2.211 195 K HA -0.155 4.272 4.320 0.177 0.000 0.203 195 K C 2.156 178.749 176.600 -0.012 0.000 1.050 195 K CA 0.921 57.200 56.287 -0.013 0.000 0.945 195 K CB 0.182 32.675 32.500 -0.011 0.000 0.732 195 K HN -0.004 nan 8.250 nan 0.000 0.451 196 K N 0.457 120.849 120.400 -0.013 0.000 2.228 196 K HA -0.003 4.424 4.320 0.177 0.000 0.202 196 K C 1.667 178.259 176.600 -0.013 0.000 1.051 196 K CA 0.796 57.076 56.287 -0.013 0.000 0.960 196 K CB 0.118 32.610 32.500 -0.014 0.000 0.743 196 K HN 0.249 nan 8.250 nan 0.000 0.458 197 L N -0.585 120.629 121.223 -0.016 0.000 2.558 197 L HA 0.075 4.522 4.340 0.177 0.000 0.225 197 L C 0.959 177.822 176.870 -0.012 0.000 1.128 197 L CA 0.523 55.353 54.840 -0.016 0.000 0.868 197 L CB -0.039 42.007 42.059 -0.022 0.000 1.006 197 L HN 0.299 nan 8.230 nan 0.000 0.454 198 G N 1.144 109.937 108.800 -0.011 0.000 2.142 198 G HA2 -0.259 3.808 3.960 0.177 0.000 0.225 198 G HA3 -0.259 3.808 3.960 0.177 0.000 0.225 198 G C -0.001 174.894 174.900 -0.009 0.000 1.015 198 G CA -0.354 44.741 45.100 -0.009 0.000 0.716 198 G HN 0.269 nan 8.290 nan 0.000 0.508 199 I N 1.243 121.806 120.570 -0.011 0.000 2.306 199 I HA 0.283 4.559 4.170 0.177 0.000 0.288 199 I C 0.770 176.879 176.117 -0.013 0.000 1.036 199 I CA -0.854 60.440 61.300 -0.012 0.000 1.221 199 I CB 0.871 38.862 38.000 -0.015 0.000 1.385 199 I HN 0.085 nan 8.210 nan 0.000 0.472 200 N N 5.067 123.761 118.700 -0.011 0.000 2.348 200 N HA 0.132 4.978 4.740 0.177 0.000 0.183 200 N C 0.083 175.586 175.510 -0.012 0.000 1.094 200 N CA 0.183 53.226 53.050 -0.011 0.000 0.885 200 N CB 0.735 39.217 38.487 -0.009 0.000 1.065 200 N HN 0.432 nan 8.380 nan 0.000 0.472 201 K N 0.536 120.930 120.400 -0.010 0.000 2.400 201 K HA 0.366 4.792 4.320 0.177 0.000 0.246 201 K C 1.148 177.741 176.600 -0.012 0.000 0.995 201 K CA -0.693 55.589 56.287 -0.009 0.000 0.840 201 K CB 1.762 34.261 32.500 -0.001 0.000 1.293 201 K HN -0.177 nan 8.250 nan 0.000 0.445 202 L N 0.838 122.054 121.223 -0.012 0.000 2.081 202 L HA -0.194 4.253 4.340 0.177 0.000 0.212 202 L C 2.234 179.102 176.870 -0.003 0.000 1.080 202 L CA 1.142 55.972 54.840 -0.017 0.000 0.754 202 L CB -0.222 41.835 42.059 -0.004 0.000 0.893 202 L HN 0.419 nan 8.230 nan 0.000 0.433 203 V N -0.243 119.675 119.914 0.007 0.000 2.759 203 V HA -0.247 3.979 4.120 0.177 0.000 0.256 203 V C 1.639 177.737 176.094 0.008 0.000 1.080 203 V CA 1.768 64.073 62.300 0.009 0.000 1.101 203 V CB -0.383 31.445 31.823 0.009 0.000 0.698 203 V HN 0.466 nan 8.190 nan 0.000 0.477 204 D N 0.055 120.457 120.400 0.003 0.000 2.310 204 D HA -0.101 4.645 4.640 0.177 0.000 0.212 204 D C 2.150 178.453 176.300 0.005 0.000 0.965 204 D CA 1.540 55.542 54.000 0.003 0.000 0.879 204 D CB -0.277 40.522 40.800 -0.002 0.000 0.921 204 D HN 0.687 nan 8.370 nan 0.000 0.510 205 T N -1.795 112.763 114.554 0.006 0.000 3.163 205 T HA 0.015 4.472 4.350 0.177 0.000 0.260 205 T C 1.664 176.385 174.700 0.035 0.000 1.156 205 T CA 0.300 62.408 62.100 0.014 0.000 1.072 205 T CB -0.227 68.647 68.868 0.010 0.000 0.937 205 T HN 0.168 nan 8.240 nan 0.000 0.528 206 L N 0.212 121.453 121.223 0.031 0.000 2.693 206 L HA 0.338 4.785 4.340 0.177 0.000 0.235 206 L C 2.051 178.940 176.870 0.032 0.000 1.127 206 L CA -0.139 54.724 54.840 0.039 0.000 0.914 206 L CB 0.031 42.109 42.059 0.031 0.000 1.193 206 L HN 0.204 nan 8.230 nan 0.000 0.502 207 S N -0.222 115.492 115.700 0.025 0.000 2.460 207 S HA 0.170 4.747 4.470 0.177 0.000 0.226 207 S C 0.920 175.533 174.600 0.022 0.000 1.057 207 S CA -0.120 58.092 58.200 0.020 0.000 0.948 207 S CB 0.588 63.795 63.200 0.012 0.000 0.822 207 S HN 0.198 nan 8.310 nan 0.000 0.512 208 I N 2.743 123.325 120.570 0.021 0.000 2.634 208 I HA 0.074 4.351 4.170 0.177 0.000 0.284 208 I C 0.253 176.393 176.117 0.038 0.000 1.124 208 I CA -0.245 61.066 61.300 0.018 0.000 1.417 208 I CB 0.778 38.779 38.000 0.002 0.000 1.396 208 I HN 0.214 nan 8.210 nan 0.000 0.571 209 E N 4.872 125.095 120.200 0.038 0.000 2.415 209 E HA -0.122 4.335 4.350 0.177 0.000 0.262 209 E C 0.345 176.998 176.600 0.089 0.000 1.038 209 E CA 0.162 56.605 56.400 0.071 0.000 0.921 209 E CB 0.743 30.477 29.700 0.057 0.000 0.950 209 E HN 0.572 nan 8.360 nan 0.000 0.438 210 F N 3.492 123.446 119.950 0.007 0.000 2.126 210 F HA -0.230 4.402 4.527 0.175 0.000 0.299 210 F C 1.493 177.299 175.800 0.009 0.000 1.096 210 F CA 1.743 59.748 58.000 0.009 0.000 1.255 210 F CB 0.223 39.230 39.000 0.011 0.000 0.997 210 F HN 0.510 nan 8.300 nan 0.000 0.479 211 D N 0.141 120.557 120.400 0.027 0.000 2.224 211 D HA -0.142 4.604 4.640 0.177 0.000 0.205 211 D C 2.083 178.312 176.300 -0.119 0.000 0.965 211 D CA 0.918 54.883 54.000 -0.058 0.000 0.852 211 D CB -0.225 40.615 40.800 0.067 0.000 0.947 211 D HN 0.341 nan 8.370 nan 0.000 0.494 212 K N 0.045 120.394 120.400 -0.086 0.000 2.167 212 K HA -0.048 4.378 4.320 0.177 0.000 0.203 212 K C 1.900 178.432 176.600 -0.114 0.000 1.052 212 K CA 0.288 56.530 56.287 -0.074 0.000 0.956 212 K CB 0.079 32.557 32.500 -0.037 0.000 0.735 212 K HN -0.027 nan 8.250 nan 0.000 0.451 213 L N 1.419 122.537 121.223 -0.174 0.000 2.131 213 L HA -0.030 4.416 4.340 0.177 0.000 0.206 213 L C 2.097 178.811 176.870 -0.260 0.000 1.087 213 L CA 1.639 56.363 54.840 -0.194 0.000 0.767 213 L CB -0.349 41.595 42.059 -0.192 0.000 0.917 213 L HN 0.038 nan 8.230 nan 0.000 0.441 214 K N -0.695 119.447 120.400 -0.431 0.000 2.148 214 K HA -0.077 4.350 4.320 0.177 0.000 0.204 214 K C 1.803 178.289 176.600 -0.190 0.000 1.050 214 K CA 1.227 57.281 56.287 -0.388 0.000 0.942 214 K CB -0.427 31.723 32.500 -0.584 0.000 0.724 214 K HN 0.445 nan 8.250 nan 0.000 0.446 215 G N 0.756 109.464 108.800 -0.154 0.000 2.534 215 G HA2 -0.167 3.900 3.960 0.177 0.000 0.217 215 G HA3 -0.167 3.900 3.960 0.177 0.000 0.217 215 G C 1.208 176.065 174.900 -0.070 0.000 1.128 215 G CA 0.419 45.467 45.100 -0.087 0.000 0.784 215 G HN 0.285 nan 8.290 nan 0.000 0.542 216 M N 0.260 119.811 119.600 -0.082 0.000 2.691 216 M HA 0.357 4.943 4.480 0.177 0.000 0.261 216 M C 1.748 178.016 176.300 -0.054 0.000 1.227 216 M CA 0.688 55.952 55.300 -0.060 0.000 1.197 216 M CB 0.249 32.815 32.600 -0.057 0.000 1.294 216 M HN 0.257 nan 8.290 nan 0.000 0.508 217 I N -2.538 117.993 120.570 -0.065 0.000 4.102 217 I HA 0.646 4.922 4.170 0.177 0.000 0.325 217 I C 0.541 176.631 176.117 -0.044 0.000 1.471 217 I CA -0.137 61.135 61.300 -0.047 0.000 1.133 217 I CB -0.096 37.882 38.000 -0.037 0.000 1.184 217 I HN 0.294 nan 8.210 nan 0.000 0.451 218 G N 2.115 110.880 108.800 -0.057 0.000 2.716 218 G HA2 -0.252 3.814 3.960 0.177 0.000 0.686 218 G HA3 -0.252 3.814 3.960 0.177 0.000 0.686 218 G C 0.205 175.077 174.900 -0.046 0.000 1.337 218 G CA 0.229 45.303 45.100 -0.044 0.000 0.829 218 G HN 0.559 nan 8.290 nan 0.000 0.599 219 E N 0.436 120.627 120.200 -0.014 0.000 2.153 219 E HA -0.041 4.416 4.350 0.177 0.000 0.194 219 E C 2.698 179.351 176.600 0.087 0.000 0.988 219 E CA 2.013 58.440 56.400 0.045 0.000 0.811 219 E CB -0.203 29.560 29.700 0.106 0.000 0.746 219 E HN 1.026 nan 8.360 nan 0.000 0.466 220 A N 1.249 124.101 122.820 0.053 0.000 1.841 220 A HA -0.167 4.259 4.320 0.177 0.000 0.214 220 A C 2.071 179.706 177.584 0.085 0.000 1.195 220 A CA 1.663 53.734 52.037 0.056 0.000 0.611 220 A CB -0.366 18.637 19.000 0.006 0.000 0.835 220 A HN 0.115 nan 8.150 nan 0.000 0.443 221 K N -0.277 120.156 120.400 0.056 0.000 2.211 221 K HA 0.042 4.469 4.320 0.177 0.000 0.203 221 K C 2.158 178.842 176.600 0.141 0.000 1.050 221 K CA 0.802 57.159 56.287 0.117 0.000 0.945 221 K CB -0.258 32.278 32.500 0.060 0.000 0.732 221 K HN 0.470 nan 8.250 nan 0.000 0.451 222 A N 1.858 124.720 122.820 0.069 0.000 1.835 222 A HA -0.219 4.207 4.320 0.177 0.000 0.215 222 A C 1.845 179.536 177.584 0.179 0.000 1.199 222 A CA 1.598 53.656 52.037 0.035 0.000 0.615 222 A CB -0.399 18.504 19.000 -0.162 0.000 0.838 222 A HN 0.148 nan 8.150 nan 0.000 0.444 223 K N -1.768 118.797 120.400 0.275 0.000 2.113 223 K HA -0.213 4.213 4.320 0.177 0.000 0.208 223 K C 1.958 178.710 176.600 0.253 0.000 1.047 223 K CA 1.853 58.315 56.287 0.292 0.000 0.928 223 K CB -0.406 32.243 32.500 0.248 0.000 0.716 223 K HN 0.641 nan 8.250 nan 0.000 0.446 224 Y N 1.631 121.995 120.300 0.107 0.000 2.145 224 Y HA -0.182 4.481 4.550 0.188 0.000 0.286 224 Y C 1.803 177.731 175.900 0.047 0.000 1.145 224 Y CA 1.370 59.523 58.100 0.088 0.000 1.148 224 Y CB -0.346 38.137 38.460 0.038 0.000 0.981 224 Y HN -0.087 nan 8.280 nan 0.000 0.507 225 L N -0.592 120.607 121.223 -0.040 0.000 2.072 225 L HA -0.165 4.281 4.340 0.177 0.000 0.205 225 L C 2.419 179.252 176.870 -0.061 0.000 1.079 225 L CA 1.240 55.985 54.840 -0.158 0.000 0.752 225 L CB -0.526 41.496 42.059 -0.062 0.000 0.906 225 L HN 0.188 nan 8.230 nan 0.000 0.436 226 I N -0.920 119.674 120.570 0.041 0.000 2.361 226 I HA -0.294 3.983 4.170 0.177 0.000 0.251 226 I C 2.784 178.937 176.117 0.060 0.000 1.133 226 I CA 1.160 62.503 61.300 0.072 0.000 1.413 226 I CB -0.224 37.865 38.000 0.149 0.000 1.073 226 I HN 0.193 nan 8.210 nan 0.000 0.424 227 S N 0.760 116.503 115.700 0.071 0.000 2.357 227 S HA -0.067 4.509 4.470 0.177 0.000 0.221 227 S C 2.044 176.701 174.600 0.095 0.000 1.031 227 S CA 1.059 59.322 58.200 0.106 0.000 0.982 227 S CB -0.247 63.068 63.200 0.193 0.000 0.853 227 S HN 0.327 nan 8.310 nan 0.000 0.458 228 L N 1.194 122.416 121.223 -0.001 0.000 2.127 228 L HA -0.084 4.362 4.340 0.177 0.000 0.211 228 L C 2.819 179.727 176.870 0.064 0.000 1.089 228 L CA 1.243 56.077 54.840 -0.009 0.000 0.757 228 L CB -0.562 41.339 42.059 -0.264 0.000 0.899 228 L HN 0.400 nan 8.230 nan 0.000 0.434 229 A N 0.011 122.844 122.820 0.022 0.000 1.968 229 A HA -0.115 4.311 4.320 0.177 0.000 0.217 229 A C 2.330 179.937 177.584 0.038 0.000 1.169 229 A CA 0.944 53.001 52.037 0.032 0.000 0.638 229 A CB -0.306 18.704 19.000 0.017 0.000 0.812 229 A HN 0.342 nan 8.150 nan 0.000 0.446 230 R N -1.191 119.335 120.500 0.044 0.000 2.236 230 R HA -0.021 4.426 4.340 0.177 0.000 0.208 230 R C 0.084 176.407 176.300 0.038 0.000 1.036 230 R CA 0.751 56.873 56.100 0.038 0.000 1.001 230 R CB -0.199 30.125 30.300 0.040 0.000 0.896 230 R HN 0.412 nan 8.270 nan 0.000 0.464 231 D N 0.399 120.834 120.400 0.058 0.000 2.947 231 D HA -0.149 4.598 4.640 0.177 0.000 0.224 231 D C 0.190 176.534 176.300 0.074 0.000 1.132 231 D CA 0.898 54.931 54.000 0.055 0.000 0.801 231 D CB -1.046 39.754 40.800 0.000 0.000 1.097 231 D HN 0.443 nan 8.370 nan 0.000 0.431 232 E N -1.105 119.153 120.200 0.097 0.000 2.473 232 E HA 0.007 4.464 4.350 0.177 0.000 0.204 232 E C 0.407 177.073 176.600 0.110 0.000 0.994 232 E CA -0.420 56.028 56.400 0.080 0.000 0.945 232 E CB 0.472 30.205 29.700 0.054 0.000 0.990 232 E HN 0.492 nan 8.360 nan 0.000 0.493 233 Y N 1.678 122.003 120.300 0.042 0.000 2.717 233 Y HA -0.049 4.605 4.550 0.173 0.000 0.330 233 Y C 0.120 176.052 175.900 0.053 0.000 1.217 233 Y CA 0.721 58.851 58.100 0.050 0.000 1.506 233 Y CB 0.282 38.773 38.460 0.051 0.000 1.268 233 Y HN -0.164 nan 8.280 nan 0.000 0.561 234 N N 3.289 121.725 118.700 -0.440 0.000 2.550 234 N HA 0.038 4.884 4.740 0.177 0.000 0.277 234 N C -1.724 173.566 175.510 -0.366 0.000 1.595 234 N CA -0.220 52.668 53.050 -0.269 0.000 0.888 234 N CB 0.146 38.578 38.487 -0.092 0.000 1.424 234 N HN 0.538 nan 8.380 nan 0.000 0.501 235 E N 1.548 121.335 120.200 -0.688 0.000 2.415 235 E HA 0.106 4.562 4.350 0.177 0.000 0.263 235 E C -2.011 174.476 176.600 -0.189 0.000 0.995 235 E CA -0.965 55.195 56.400 -0.400 0.000 0.915 235 E CB 0.311 29.773 29.700 -0.397 0.000 0.951 235 E HN 0.356 nan 8.360 nan 0.000 0.449 236 P HA 0.136 nan 4.420 nan 0.000 0.272 236 P C -0.143 177.129 177.300 -0.047 0.000 1.230 236 P CA -0.436 62.628 63.100 -0.059 0.000 0.788 236 P CB 0.579 32.254 31.700 -0.042 0.000 0.949 237 I N 2.716 123.279 120.570 -0.012 0.000 2.379 237 I HA 0.218 4.494 4.170 0.177 0.000 0.290 237 I C 0.788 176.918 176.117 0.020 0.000 1.063 237 I CA 0.417 61.724 61.300 0.011 0.000 1.351 237 I CB -0.378 37.662 38.000 0.066 0.000 1.410 237 I HN 0.397 nan 8.210 nan 0.000 0.505 238 R N 2.596 123.107 120.500 0.018 0.000 2.680 238 R HA 0.511 4.958 4.340 0.177 0.000 0.269 238 R C -0.865 175.455 176.300 0.032 0.000 1.026 238 R CA -0.911 55.202 56.100 0.022 0.000 0.889 238 R CB -0.652 29.652 30.300 0.006 0.000 1.241 238 R HN 0.289 nan 8.270 nan 0.000 0.463 239 T N 3.181 117.754 114.554 0.032 0.000 2.750 239 T HA 0.015 4.472 4.350 0.177 0.000 0.277 239 T C 0.018 174.735 174.700 0.029 0.000 0.996 239 T CA 0.215 62.334 62.100 0.031 0.000 1.195 239 T CB -0.149 68.732 68.868 0.022 0.000 0.963 239 T HN 0.232 nan 8.240 nan 0.000 0.516 240 R N 2.923 123.444 120.500 0.036 0.000 2.343 240 R HA 0.175 4.621 4.340 0.177 0.000 0.326 240 R C -0.305 176.016 176.300 0.035 0.000 1.055 240 R CA -0.359 55.763 56.100 0.036 0.000 0.961 240 R CB 0.229 30.556 30.300 0.046 0.000 0.978 240 R HN 0.386 nan 8.270 nan 0.000 0.443 241 V N 4.775 124.711 119.914 0.037 0.000 2.427 241 V HA 0.075 4.301 4.120 0.177 0.000 0.268 241 V C 0.750 176.890 176.094 0.076 0.000 1.046 241 V CA -0.478 61.851 62.300 0.048 0.000 0.970 241 V CB 0.677 32.533 31.823 0.054 0.000 1.001 241 V HN 0.575 nan 8.190 nan 0.000 0.476 242 R N 4.379 124.930 120.500 0.084 0.000 2.370 242 R HA 0.145 4.591 4.340 0.177 0.000 0.309 242 R C 0.806 177.274 176.300 0.279 0.000 1.059 242 R CA 0.450 56.630 56.100 0.134 0.000 0.981 242 R CB 0.315 30.669 30.300 0.089 0.000 0.972 242 R HN 0.612 nan 8.270 nan 0.000 0.437 243 K N 1.201 121.737 120.400 0.226 0.000 2.314 243 K HA 0.085 4.512 4.320 0.177 0.000 0.198 243 K C -0.176 176.496 176.600 0.119 0.000 1.045 243 K CA 0.852 57.248 56.287 0.181 0.000 0.988 243 K CB 0.393 32.930 32.500 0.061 0.000 0.783 243 K HN 0.740 nan 8.250 nan 0.000 0.484 244 S N -0.535 115.303 115.700 0.230 0.000 2.550 244 S HA 0.623 5.200 4.470 0.177 0.000 0.270 244 S C -0.960 173.841 174.600 0.335 0.000 1.145 244 S CA -1.059 57.260 58.200 0.199 0.000 0.852 244 S CB 1.472 64.704 63.200 0.053 0.000 1.119 244 S HN 0.004 nan 8.310 nan 0.000 0.465 245 I N 0.705 121.514 120.570 0.398 0.000 2.802 245 I HA 0.824 5.100 4.170 0.177 0.000 0.298 245 I C 0.228 176.527 176.117 0.303 0.000 1.176 245 I CA -0.599 60.887 61.300 0.310 0.000 1.025 245 I CB 2.420 40.586 38.000 0.276 0.000 1.243 245 I HN 1.171 nan 8.210 nan 0.000 0.424 246 G N 2.925 111.862 108.800 0.229 0.000 2.328 246 G HA2 0.563 4.629 3.960 0.177 0.000 0.295 246 G HA3 0.563 4.629 3.960 0.177 0.000 0.295 246 G C -2.234 172.762 174.900 0.161 0.000 1.413 246 G CA -0.835 44.386 45.100 0.202 0.000 0.817 246 G HN 0.633 nan 8.290 nan 0.000 0.546 247 R N -0.728 119.860 120.500 0.147 0.000 2.673 247 R HA 0.779 5.226 4.340 0.177 0.000 0.281 247 R C -1.195 175.168 176.300 0.105 0.000 0.991 247 R CA -0.831 55.348 56.100 0.133 0.000 0.896 247 R CB 1.781 32.179 30.300 0.162 0.000 1.201 247 R HN 1.038 nan 8.270 nan 0.000 0.457 248 I N 4.202 124.825 120.570 0.090 0.000 2.533 248 I HA 0.625 4.901 4.170 0.177 0.000 0.290 248 I C -1.238 174.925 176.117 0.076 0.000 1.056 248 I CA -0.936 60.408 61.300 0.075 0.000 1.057 248 I CB 2.006 40.033 38.000 0.046 0.000 1.240 248 I HN 0.554 nan 8.210 nan 0.000 0.423 249 V N 2.360 122.323 119.914 0.080 0.000 2.881 249 V HA 0.631 4.858 4.120 0.177 0.000 0.316 249 V C 0.079 176.182 176.094 0.015 0.000 1.070 249 V CA -0.405 61.947 62.300 0.086 0.000 0.976 249 V CB 1.440 33.364 31.823 0.169 0.000 1.038 249 V HN 0.796 nan 8.190 nan 0.000 0.446 250 T N 4.825 119.385 114.554 0.009 0.000 2.817 250 T HA 0.502 4.959 4.350 0.177 0.000 0.293 250 T C 0.077 174.672 174.700 -0.175 0.000 0.964 250 T CA -0.165 61.897 62.100 -0.063 0.000 1.085 250 T CB 0.654 69.516 68.868 -0.009 0.000 0.921 250 T HN 0.666 nan 8.240 nan 0.000 0.502 251 M N 2.615 121.988 119.600 -0.377 0.000 2.247 251 M HA 0.266 4.852 4.480 0.177 0.000 0.326 251 M C 1.636 177.765 176.300 -0.285 0.000 1.134 251 M CA -0.588 54.273 55.300 -0.732 0.000 1.136 251 M CB 0.788 32.899 32.600 -0.816 0.000 1.454 251 M HN 0.480 nan 8.290 nan 0.000 0.467 252 K N 1.595 121.920 120.400 -0.125 0.000 2.026 252 K HA -0.070 4.356 4.320 0.177 0.000 0.208 252 K C -0.005 176.532 176.600 -0.105 0.000 1.048 252 K CA 1.561 57.831 56.287 -0.029 0.000 0.929 252 K CB 0.310 32.857 32.500 0.078 0.000 0.713 252 K HN 0.647 nan 8.250 nan 0.000 0.439 253 R N 0.039 120.481 120.500 -0.096 0.000 2.795 253 R HA 0.412 4.858 4.340 0.177 0.000 0.275 253 R C -0.789 175.454 176.300 -0.095 0.000 0.981 253 R CA -1.050 54.993 56.100 -0.094 0.000 0.917 253 R CB 0.602 30.864 30.300 -0.063 0.000 1.202 253 R HN -0.135 nan 8.270 nan 0.000 0.469 254 N N 0.592 119.249 118.700 -0.072 0.000 2.374 254 N HA 0.114 4.961 4.740 0.177 0.000 0.241 254 N C -0.513 174.966 175.510 -0.051 0.000 1.262 254 N CA 0.335 53.347 53.050 -0.063 0.000 0.880 254 N CB 1.144 39.610 38.487 -0.035 0.000 1.105 254 N HN 0.594 nan 8.380 nan 0.000 0.438 255 S N -0.458 115.212 115.700 -0.050 0.000 2.578 255 S HA 0.438 5.014 4.470 0.177 0.000 0.272 255 S C -0.819 173.763 174.600 -0.029 0.000 1.145 255 S CA -0.755 57.424 58.200 -0.034 0.000 0.835 255 S CB 0.943 64.123 63.200 -0.033 0.000 1.104 255 S HN 0.594 nan 8.310 nan 0.000 0.458 256 R N 1.404 121.893 120.500 -0.019 0.000 2.616 256 R HA 0.292 4.739 4.340 0.177 0.000 0.427 256 R C -0.456 175.837 176.300 -0.011 0.000 1.030 256 R CA -0.393 55.698 56.100 -0.015 0.000 1.133 256 R CB 0.396 30.690 30.300 -0.011 0.000 1.444 256 R HN 0.416 nan 8.270 nan 0.000 0.578 257 N N 1.825 120.519 118.700 -0.011 0.000 2.501 257 N HA 0.042 4.888 4.740 0.177 0.000 0.245 257 N C 0.858 176.361 175.510 -0.011 0.000 0.974 257 N CA -0.175 52.871 53.050 -0.007 0.000 0.941 257 N CB 1.428 39.913 38.487 -0.002 0.000 1.122 257 N HN 0.062 nan 8.380 nan 0.000 0.507 258 L N 3.966 125.180 121.223 -0.014 0.000 2.034 258 L HA -0.192 4.254 4.340 0.177 0.000 0.217 258 L C 1.767 178.611 176.870 -0.043 0.000 1.077 258 L CA 1.972 56.796 54.840 -0.027 0.000 0.769 258 L CB -0.140 41.909 42.059 -0.016 0.000 0.890 258 L HN 0.570 nan 8.230 nan 0.000 0.435 259 E N -0.786 119.398 120.200 -0.027 0.000 2.274 259 E HA -0.213 4.244 4.350 0.177 0.000 0.194 259 E C 2.066 178.652 176.600 -0.024 0.000 0.996 259 E CA 0.967 57.348 56.400 -0.031 0.000 0.840 259 E CB -0.164 29.528 29.700 -0.012 0.000 0.772 259 E HN 0.690 nan 8.360 nan 0.000 0.491 260 E N 0.293 120.493 120.200 -0.000 0.000 2.216 260 E HA -0.053 4.403 4.350 0.177 0.000 0.192 260 E C 1.880 178.541 176.600 0.101 0.000 0.988 260 E CA 0.348 56.772 56.400 0.040 0.000 0.834 260 E CB 0.160 29.884 29.700 0.040 0.000 0.772 260 E HN 0.191 nan 8.360 nan 0.000 0.479 261 I N 0.114 120.712 120.570 0.047 0.000 2.628 261 I HA -0.114 4.162 4.170 0.177 0.000 0.255 261 I C 2.277 178.387 176.117 -0.011 0.000 1.119 261 I CA 0.262 61.607 61.300 0.075 0.000 1.448 261 I CB -0.052 37.942 38.000 -0.009 0.000 1.133 261 I HN -0.068 nan 8.210 nan 0.000 0.438 262 K N 0.994 121.281 120.400 -0.189 0.000 2.066 262 K HA -0.254 4.173 4.320 0.177 0.000 0.221 262 K C -0.601 175.647 176.600 -0.588 0.000 1.056 262 K CA 2.567 58.521 56.287 -0.554 0.000 0.950 262 K CB -1.201 31.011 32.500 -0.479 0.000 0.726 262 K HN 0.222 nan 8.250 nan 0.000 0.456 263 P HA -0.162 nan 4.420 nan 0.000 0.215 263 P C 0.822 178.049 177.300 -0.121 0.000 1.153 263 P CA 1.438 64.445 63.100 -0.155 0.000 0.853 263 P CB -0.063 31.504 31.700 -0.222 0.000 0.788 264 Y N -0.903 119.372 120.300 -0.041 0.000 2.145 264 Y HA -0.138 4.517 4.550 0.176 0.000 0.286 264 Y C 2.341 178.266 175.900 0.042 0.000 1.145 264 Y CA 0.853 58.958 58.100 0.008 0.000 1.148 264 Y CB -1.393 37.061 38.460 -0.009 0.000 0.981 264 Y HN -0.136 nan 8.280 nan 0.000 0.507 265 L N -1.040 120.271 121.223 0.146 0.000 2.046 265 L HA -0.198 4.248 4.340 0.177 0.000 0.208 265 L C 1.894 178.950 176.870 0.311 0.000 1.077 265 L CA 1.728 56.651 54.840 0.138 0.000 0.747 265 L CB -0.931 41.132 42.059 0.007 0.000 0.896 265 L HN 0.062 nan 8.230 nan 0.000 0.432 266 F N 0.071 120.137 119.950 0.194 0.000 2.186 266 F HA -0.075 4.556 4.527 0.175 0.000 0.299 266 F C 2.804 178.759 175.800 0.259 0.000 1.090 266 F CA 1.305 59.465 58.000 0.267 0.000 1.307 266 F CB -0.998 38.031 39.000 0.048 0.000 1.019 266 F HN 0.161 nan 8.300 nan 0.000 0.489 267 R N 0.148 120.849 120.500 0.335 0.000 2.092 267 R HA -0.066 4.380 4.340 0.177 0.000 0.231 267 R C 2.304 178.746 176.300 0.237 0.000 1.119 267 R CA 1.161 57.394 56.100 0.222 0.000 0.970 267 R CB -0.307 30.064 30.300 0.118 0.000 0.864 267 R HN 0.179 nan 8.270 nan 0.000 0.440 268 A N 0.637 123.609 122.820 0.254 0.000 1.930 268 A HA -0.080 4.347 4.320 0.177 0.000 0.217 268 A C 2.064 179.822 177.584 0.290 0.000 1.175 268 A CA 0.998 53.177 52.037 0.237 0.000 0.627 268 A CB -0.342 18.779 19.000 0.203 0.000 0.815 268 A HN 0.309 nan 8.150 nan 0.000 0.443 269 I N -0.607 120.171 120.570 0.347 0.000 2.252 269 I HA -0.196 4.080 4.170 0.177 0.000 0.245 269 I C 2.558 178.887 176.117 0.354 0.000 1.102 269 I CA 1.076 62.620 61.300 0.408 0.000 1.385 269 I CB -0.309 37.895 38.000 0.341 0.000 1.064 269 I HN 0.354 nan 8.210 nan 0.000 0.414 270 E N 0.915 121.289 120.200 0.290 0.000 2.023 270 E HA -0.269 4.188 4.350 0.177 0.000 0.196 270 E C 2.070 178.822 176.600 0.255 0.000 1.003 270 E CA 1.601 58.138 56.400 0.229 0.000 0.809 270 E CB -0.184 29.639 29.700 0.205 0.000 0.755 270 E HN 0.535 nan 8.360 nan 0.000 0.449 271 E N 0.254 120.596 120.200 0.236 0.000 2.110 271 E HA -0.112 4.344 4.350 0.177 0.000 0.193 271 E C 2.204 178.969 176.600 0.275 0.000 0.988 271 E CA 1.037 57.572 56.400 0.224 0.000 0.804 271 E CB 0.036 29.842 29.700 0.176 0.000 0.745 271 E HN 0.036 nan 8.360 nan 0.000 0.458 272 S N -0.050 115.836 115.700 0.311 0.000 2.382 272 S HA -0.163 4.414 4.470 0.177 0.000 0.228 272 S C 1.652 176.379 174.600 0.213 0.000 1.027 272 S CA 0.957 59.353 58.200 0.327 0.000 0.991 272 S CB -0.276 63.246 63.200 0.537 0.000 0.823 272 S HN 0.333 nan 8.310 nan 0.000 0.469 273 Y N -0.268 120.093 120.300 0.102 0.000 2.263 273 Y HA -0.104 4.562 4.550 0.194 0.000 0.292 273 Y C 2.269 178.183 175.900 0.022 0.000 1.130 273 Y CA 1.256 59.334 58.100 -0.038 0.000 1.179 273 Y CB -0.271 38.135 38.460 -0.089 0.000 0.998 273 Y HN 0.301 nan 8.280 nan 0.000 0.532 274 Y N 1.020 121.388 120.300 0.113 0.000 2.181 274 Y HA -0.231 4.428 4.550 0.182 0.000 0.288 274 Y C 2.068 177.972 175.900 0.006 0.000 1.146 274 Y CA 1.659 59.791 58.100 0.052 0.000 1.164 274 Y CB -0.248 38.249 38.460 0.062 0.000 0.982 274 Y HN -0.069 nan 8.280 nan 0.000 0.515 275 K N -0.091 120.341 120.400 0.053 0.000 2.147 275 K HA -0.153 4.273 4.320 0.177 0.000 0.205 275 K C 2.017 178.520 176.600 -0.162 0.000 1.049 275 K CA 1.509 57.765 56.287 -0.051 0.000 0.936 275 K CB -0.270 32.270 32.500 0.067 0.000 0.722 275 K HN 0.368 nan 8.250 nan 0.000 0.446 276 L N 0.719 121.820 121.223 -0.203 0.000 2.056 276 L HA -0.151 4.295 4.340 0.177 0.000 0.207 276 L C 0.290 176.969 176.870 -0.318 0.000 1.078 276 L CA 0.744 55.387 54.840 -0.327 0.000 0.749 276 L CB -0.651 41.113 42.059 -0.492 0.000 0.901 276 L HN 0.361 nan 8.230 nan 0.000 0.433 277 D N 0.770 121.006 120.400 -0.273 0.000 3.205 277 D HA -0.242 4.504 4.640 0.177 0.000 0.227 277 D C 0.560 176.739 176.300 -0.200 0.000 1.171 277 D CA 0.723 54.578 54.000 -0.243 0.000 0.929 277 D CB -0.321 40.312 40.800 -0.278 0.000 0.900 277 D HN 0.384 nan 8.370 nan 0.000 0.404 278 K N -1.071 119.230 120.400 -0.164 0.000 3.615 278 K HA -0.235 4.192 4.320 0.177 0.000 0.269 278 K C 0.445 176.954 176.600 -0.153 0.000 1.107 278 K CA 1.270 57.480 56.287 -0.129 0.000 1.059 278 K CB -1.220 31.217 32.500 -0.105 0.000 1.317 278 K HN 0.614 nan 8.250 nan 0.000 0.494 279 R N 1.271 121.627 120.500 -0.240 0.000 2.491 279 R HA 0.231 4.677 4.340 0.177 0.000 0.283 279 R C 0.408 176.595 176.300 -0.188 0.000 1.072 279 R CA -0.094 55.838 56.100 -0.279 0.000 1.048 279 R CB 0.385 30.324 30.300 -0.602 0.000 0.983 279 R HN -0.006 nan 8.270 nan 0.000 0.450 280 I N 5.659 126.207 120.570 -0.036 0.000 2.328 280 I HA 0.277 4.553 4.170 0.177 0.000 0.287 280 I C -2.087 174.136 176.117 0.177 0.000 1.012 280 I CA -3.258 58.056 61.300 0.023 0.000 1.195 280 I CB 1.034 39.052 38.000 0.030 0.000 1.350 280 I HN 0.337 nan 8.210 nan 0.000 0.464 281 P HA 0.368 nan 4.420 nan 0.000 0.284 281 P C -0.126 177.262 177.300 0.147 0.000 1.258 281 P CA -0.534 62.695 63.100 0.215 0.000 0.824 281 P CB 1.744 33.581 31.700 0.228 0.000 1.038 282 K N 0.340 120.814 120.400 0.124 0.000 2.353 282 K HA 0.407 4.834 4.320 0.177 0.000 0.195 282 K C 0.428 177.165 176.600 0.229 0.000 1.031 282 K CA 0.047 56.435 56.287 0.169 0.000 1.079 282 K CB 0.727 33.300 32.500 0.121 0.000 0.857 282 K HN 0.515 nan 8.250 nan 0.000 0.535 283 A N 1.417 124.343 122.820 0.177 0.000 2.414 283 A HA 0.656 5.082 4.320 0.177 0.000 0.306 283 A C -1.514 176.169 177.584 0.165 0.000 1.054 283 A CA -0.677 51.437 52.037 0.128 0.000 0.724 283 A CB 1.149 20.159 19.000 0.017 0.000 1.267 283 A HN 0.221 nan 8.150 nan 0.000 0.418 284 I N 1.858 122.455 120.570 0.045 0.000 2.498 284 I HA 0.542 4.818 4.170 0.177 0.000 0.290 284 I C -1.320 174.611 176.117 -0.310 0.000 1.032 284 I CA -0.387 60.872 61.300 -0.069 0.000 1.073 284 I CB 1.392 39.452 38.000 0.101 0.000 1.251 284 I HN 0.728 nan 8.210 nan 0.000 0.426 285 H N 6.395 125.390 119.070 -0.124 0.000 2.547 285 H HA 0.368 5.027 4.556 0.172 0.000 0.342 285 H C -0.931 174.333 175.328 -0.106 0.000 1.048 285 H CA -0.591 55.406 56.048 -0.085 0.000 1.204 285 H CB 2.344 32.063 29.762 -0.071 0.000 1.493 285 H HN 0.290 nan 8.280 nan 0.000 0.511 286 V N 4.553 124.490 119.914 0.038 0.000 2.488 286 V HA 0.062 4.289 4.120 0.177 0.000 0.277 286 V C 0.320 176.437 176.094 0.039 0.000 1.046 286 V CA -0.431 61.884 62.300 0.025 0.000 0.986 286 V CB 1.193 33.034 31.823 0.031 0.000 0.989 286 V HN 0.423 nan 8.190 nan 0.000 0.475 287 V N 4.950 124.877 119.914 0.021 0.000 2.357 287 V HA 0.671 4.897 4.120 0.177 0.000 0.284 287 V C 0.401 176.499 176.094 0.006 0.000 1.018 287 V CA -0.574 61.732 62.300 0.011 0.000 0.841 287 V CB 1.393 33.218 31.823 0.003 0.000 0.991 287 V HN 0.939 nan 8.190 nan 0.000 0.437 288 A N 5.209 128.029 122.820 0.001 0.000 2.260 288 A HA 0.769 5.195 4.320 0.177 0.000 0.314 288 A C -0.423 177.154 177.584 -0.011 0.000 1.257 288 A CA -0.460 51.572 52.037 -0.008 0.000 0.871 288 A CB 0.976 19.971 19.000 -0.009 0.000 1.166 288 A HN 0.651 nan 8.150 nan 0.000 0.522 289 V N 3.445 123.349 119.914 -0.016 0.000 2.407 289 V HA 0.417 4.644 4.120 0.177 0.000 0.278 289 V C 1.023 177.105 176.094 -0.020 0.000 1.037 289 V CA -0.024 62.267 62.300 -0.015 0.000 0.900 289 V CB 1.128 32.944 31.823 -0.012 0.000 0.983 289 V HN 1.067 nan 8.190 nan 0.000 0.459 290 T N 0.557 115.102 114.554 -0.015 0.000 2.824 290 T HA 0.240 4.697 4.350 0.177 0.000 0.277 290 T C 1.116 175.809 174.700 -0.012 0.000 0.975 290 T CA -0.186 61.906 62.100 -0.015 0.000 0.966 290 T CB 0.945 69.806 68.868 -0.011 0.000 1.054 290 T HN 0.705 nan 8.240 nan 0.000 0.533 291 E N 0.570 120.763 120.200 -0.011 0.000 2.208 291 E HA -0.249 4.208 4.350 0.177 0.000 0.202 291 E C 0.502 177.103 176.600 0.002 0.000 1.014 291 E CA 1.909 58.306 56.400 -0.004 0.000 0.819 291 E CB -0.234 29.464 29.700 -0.003 0.000 0.735 291 E HN 0.858 nan 8.360 nan 0.000 0.469 292 D N -1.051 119.349 120.400 -0.000 0.000 2.525 292 D HA 0.099 4.845 4.640 0.177 0.000 0.229 292 D C 0.427 176.727 176.300 -0.000 0.000 1.202 292 D CA -0.175 53.825 54.000 0.001 0.000 0.828 292 D CB -0.199 40.601 40.800 -0.001 0.000 1.008 292 D HN 0.234 nan 8.370 nan 0.000 0.493 293 L N -1.216 120.007 121.223 -0.000 0.000 4.137 293 L HA -0.297 4.149 4.340 0.177 0.000 0.421 293 L C 0.102 176.970 176.870 -0.004 0.000 1.162 293 L CA 0.549 55.388 54.840 -0.001 0.000 0.978 293 L CB -1.869 40.191 42.059 0.002 0.000 1.957 293 L HN 0.229 nan 8.230 nan 0.000 0.978 294 D N -0.129 120.267 120.400 -0.005 0.000 2.377 294 D HA 0.671 5.418 4.640 0.177 0.000 0.245 294 D C 0.156 176.450 176.300 -0.009 0.000 1.196 294 D CA -0.118 53.878 54.000 -0.007 0.000 0.962 294 D CB 0.827 41.623 40.800 -0.007 0.000 1.127 294 D HN 0.150 nan 8.370 nan 0.000 0.471 295 I N 0.733 121.297 120.570 -0.011 0.000 2.608 295 I HA 0.326 4.602 4.170 0.177 0.000 0.295 295 I C -1.011 175.098 176.117 -0.012 0.000 1.049 295 I CA -0.921 60.371 61.300 -0.012 0.000 1.063 295 I CB 2.218 40.209 38.000 -0.016 0.000 1.248 295 I HN 0.049 nan 8.210 nan 0.000 0.424 296 V N 4.223 124.132 119.914 -0.009 0.000 2.385 296 V HA 0.249 4.475 4.120 0.177 0.000 0.277 296 V C -0.132 175.963 176.094 0.002 0.000 1.012 296 V CA -0.493 61.804 62.300 -0.004 0.000 0.832 296 V CB 1.335 33.156 31.823 -0.003 0.000 1.028 296 V HN 0.756 nan 8.190 nan 0.000 0.436 297 S N 5.787 121.488 115.700 0.003 0.000 2.499 297 S HA 0.650 5.226 4.470 0.177 0.000 0.279 297 S C -0.314 174.321 174.600 0.058 0.000 1.219 297 S CA -0.681 57.534 58.200 0.024 0.000 1.062 297 S CB 0.531 63.721 63.200 -0.016 0.000 0.978 297 S HN 0.605 nan 8.310 nan 0.000 0.489 298 R N 2.755 123.304 120.500 0.081 0.000 2.534 298 R HA 0.672 5.118 4.340 0.177 0.000 0.301 298 R C 0.169 176.525 176.300 0.094 0.000 0.961 298 R CA -0.562 55.586 56.100 0.080 0.000 0.871 298 R CB 1.500 31.821 30.300 0.036 0.000 1.170 298 R HN 0.811 nan 8.270 nan 0.000 0.446 299 G N 0.867 109.692 108.800 0.042 0.000 2.725 299 G HA2 0.705 4.771 3.960 0.177 0.000 0.288 299 G HA3 0.705 4.771 3.960 0.177 0.000 0.288 299 G C -1.449 173.281 174.900 -0.284 0.000 1.399 299 G CA -0.579 44.351 45.100 -0.284 0.000 0.859 299 G HN 0.371 nan 8.290 nan 0.000 0.479 300 R N -0.773 119.491 120.500 -0.394 0.000 2.566 300 R HA 0.595 5.042 4.340 0.177 0.000 0.271 300 R C -1.292 174.784 176.300 -0.373 0.000 1.071 300 R CA -0.405 55.473 56.100 -0.371 0.000 0.915 300 R CB 2.039 32.077 30.300 -0.437 0.000 1.228 300 R HN 0.567 nan 8.270 nan 0.000 0.449 301 T N 3.967 118.316 114.554 -0.343 0.000 2.824 301 T HA 0.505 4.961 4.350 0.177 0.000 0.280 301 T C -0.989 173.515 174.700 -0.327 0.000 0.995 301 T CA -0.119 61.857 62.100 -0.207 0.000 1.009 301 T CB 0.384 69.191 68.868 -0.101 0.000 0.955 301 T HN 0.253 nan 8.240 nan 0.000 0.452 302 F N 3.129 123.067 119.950 -0.019 0.000 2.432 302 F HA 0.380 5.010 4.527 0.172 0.000 0.329 302 F C -1.265 174.503 175.800 -0.053 0.000 1.076 302 F CA -2.261 55.727 58.000 -0.021 0.000 1.018 302 F CB 1.302 40.315 39.000 0.023 0.000 1.201 302 F HN 0.413 nan 8.300 nan 0.000 0.489 303 P HA -0.091 nan 4.420 nan 0.000 0.220 303 P C -0.163 177.047 177.300 -0.150 0.000 1.148 303 P CA 1.623 64.629 63.100 -0.156 0.000 0.803 303 P CB 0.157 31.629 31.700 -0.380 0.000 0.782 304 H N -2.006 117.155 119.070 0.152 0.000 2.824 304 H HA 0.540 5.201 4.556 0.176 0.000 0.345 304 H C 0.730 176.102 175.328 0.075 0.000 1.252 304 H CA -1.033 55.067 56.048 0.087 0.000 1.246 304 H CB 0.260 30.052 29.762 0.050 0.000 1.908 304 H HN -0.134 nan 8.280 nan 0.000 0.601 305 G N 0.042 108.943 108.800 0.167 0.000 2.606 305 G HA2 0.411 4.478 3.960 0.177 0.000 0.252 305 G HA3 0.411 4.478 3.960 0.177 0.000 0.252 305 G C -0.202 174.696 174.900 -0.002 0.000 1.206 305 G CA -0.449 44.701 45.100 0.083 0.000 0.861 305 G HN 0.426 nan 8.290 nan 0.000 0.561 306 I N 1.331 121.903 120.570 0.003 0.000 2.330 306 I HA 0.216 4.492 4.170 0.177 0.000 0.289 306 I C 0.664 176.802 176.117 0.034 0.000 1.001 306 I CA -0.516 60.759 61.300 -0.042 0.000 1.193 306 I CB 1.618 39.656 38.000 0.062 0.000 1.345 306 I HN 0.525 nan 8.210 nan 0.000 0.461 307 S N 4.816 120.490 115.700 -0.043 0.000 2.632 307 S HA 0.254 4.831 4.470 0.177 0.000 0.271 307 S C 1.040 175.476 174.600 -0.273 0.000 1.260 307 S CA -0.717 57.441 58.200 -0.070 0.000 1.010 307 S CB 1.895 65.032 63.200 -0.104 0.000 0.965 307 S HN 0.751 nan 8.310 nan 0.000 0.534 308 K N 0.864 120.855 120.400 -0.682 0.000 2.089 308 K HA -0.234 4.192 4.320 0.177 0.000 0.210 308 K C 1.533 177.663 176.600 -0.782 0.000 1.048 308 K CA 2.230 57.759 56.287 -1.263 0.000 0.926 308 K CB -0.276 31.571 32.500 -1.088 0.000 0.714 308 K HN 0.752 nan 8.250 nan 0.000 0.448 309 E N -0.629 119.335 120.200 -0.392 0.000 2.107 309 E HA -0.075 4.381 4.350 0.177 0.000 0.191 309 E C 1.889 178.435 176.600 -0.090 0.000 0.982 309 E CA 1.540 57.856 56.400 -0.141 0.000 0.809 309 E CB -0.155 29.506 29.700 -0.065 0.000 0.756 309 E HN 0.271 nan 8.360 nan 0.000 0.459 310 T N 0.434 114.908 114.554 -0.133 0.000 2.904 310 T HA -0.050 4.407 4.350 0.177 0.000 0.267 310 T C 1.912 176.588 174.700 -0.041 0.000 1.059 310 T CA 1.023 63.066 62.100 -0.094 0.000 1.137 310 T CB -0.222 68.543 68.868 -0.172 0.000 0.879 310 T HN 0.269 nan 8.240 nan 0.000 0.467 311 A N 0.527 123.301 122.820 -0.076 0.000 1.933 311 A HA -0.058 4.368 4.320 0.177 0.000 0.218 311 A C 1.958 179.607 177.584 0.110 0.000 1.175 311 A CA 1.227 53.309 52.037 0.076 0.000 0.628 311 A CB -0.835 18.253 19.000 0.147 0.000 0.814 311 A HN 0.483 nan 8.150 nan 0.000 0.444 312 Y N 0.498 120.832 120.300 0.056 0.000 2.089 312 Y HA -0.148 4.511 4.550 0.182 0.000 0.282 312 Y C 3.077 179.074 175.900 0.162 0.000 1.139 312 Y CA 1.152 59.290 58.100 0.063 0.000 1.123 312 Y CB -1.018 37.270 38.460 -0.287 0.000 0.980 312 Y HN 0.252 nan 8.280 nan 0.000 0.493 313 S N -0.353 115.495 115.700 0.246 0.000 2.374 313 S HA -0.252 4.325 4.470 0.177 0.000 0.227 313 S C 1.943 176.659 174.600 0.193 0.000 1.037 313 S CA 1.812 60.124 58.200 0.186 0.000 1.024 313 S CB -0.278 62.990 63.200 0.114 0.000 0.861 313 S HN 0.380 nan 8.310 nan 0.000 0.456 314 E N 1.058 121.376 120.200 0.195 0.000 2.230 314 E HA -0.012 4.444 4.350 0.177 0.000 0.192 314 E C 2.133 178.849 176.600 0.194 0.000 0.987 314 E CA 0.953 57.481 56.400 0.214 0.000 0.841 314 E CB -0.166 29.704 29.700 0.282 0.000 0.783 314 E HN 0.544 nan 8.360 nan 0.000 0.481 315 S N -1.234 114.598 115.700 0.219 0.000 2.436 315 S HA -0.040 4.537 4.470 0.177 0.000 0.228 315 S C 1.973 176.670 174.600 0.162 0.000 1.014 315 S CA 0.780 59.093 58.200 0.189 0.000 0.950 315 S CB -0.217 63.129 63.200 0.242 0.000 0.784 315 S HN 0.089 nan 8.310 nan 0.000 0.504 316 V N 2.041 122.075 119.914 0.200 0.000 2.379 316 V HA -0.089 4.138 4.120 0.177 0.000 0.245 316 V C 2.679 178.831 176.094 0.096 0.000 1.044 316 V CA 1.839 64.221 62.300 0.137 0.000 1.036 316 V CB -0.733 31.198 31.823 0.179 0.000 0.664 316 V HN 0.433 nan 8.190 nan 0.000 0.453 317 K N -0.023 120.442 120.400 0.108 0.000 2.020 317 K HA -0.185 4.241 4.320 0.177 0.000 0.212 317 K C 2.084 178.720 176.600 0.059 0.000 1.050 317 K CA 1.701 58.036 56.287 0.080 0.000 0.929 317 K CB -0.374 32.180 32.500 0.091 0.000 0.714 317 K HN 0.345 nan 8.250 nan 0.000 0.443 318 L N 0.447 121.708 121.223 0.064 0.000 2.093 318 L HA -0.173 4.273 4.340 0.177 0.000 0.208 318 L C 2.374 179.265 176.870 0.035 0.000 1.085 318 L CA 0.389 55.255 54.840 0.043 0.000 0.755 318 L CB -0.347 41.737 42.059 0.041 0.000 0.904 318 L HN 0.200 nan 8.230 nan 0.000 0.435 319 L N -0.292 120.955 121.223 0.039 0.000 2.056 319 L HA -0.194 4.253 4.340 0.177 0.000 0.207 319 L C 2.512 179.391 176.870 0.016 0.000 1.078 319 L CA 1.680 56.533 54.840 0.022 0.000 0.749 319 L CB -0.562 41.505 42.059 0.013 0.000 0.901 319 L HN 0.218 nan 8.230 nan 0.000 0.433 320 Q N -0.531 119.282 119.800 0.022 0.000 2.181 320 Q HA -0.280 4.166 4.340 0.177 0.000 0.205 320 Q C 2.243 178.252 176.000 0.015 0.000 0.980 320 Q CA 1.935 57.749 55.803 0.018 0.000 0.862 320 Q CB -0.172 28.582 28.738 0.026 0.000 0.905 320 Q HN 0.505 nan 8.270 nan 0.000 0.429 321 K N 0.588 120.998 120.400 0.018 0.000 2.103 321 K HA -0.091 4.336 4.320 0.177 0.000 0.204 321 K C 1.890 178.496 176.600 0.010 0.000 1.052 321 K CA 0.740 57.035 56.287 0.014 0.000 0.945 321 K CB 0.064 32.572 32.500 0.014 0.000 0.722 321 K HN 0.149 nan 8.250 nan 0.000 0.443 322 I N 0.919 121.495 120.570 0.011 0.000 2.315 322 I HA -0.265 4.012 4.170 0.177 0.000 0.248 322 I C 1.733 177.851 176.117 0.003 0.000 1.117 322 I CA 0.585 61.889 61.300 0.007 0.000 1.404 322 I CB -0.096 37.908 38.000 0.007 0.000 1.071 322 I HN 0.131 nan 8.210 nan 0.000 0.419 323 L N 0.365 121.589 121.223 0.003 0.000 2.201 323 L HA -0.142 4.304 4.340 0.177 0.000 0.212 323 L C 2.324 179.194 176.870 0.002 0.000 1.105 323 L CA 1.678 56.518 54.840 0.000 0.000 0.775 323 L CB -1.086 40.973 42.059 -0.000 0.000 0.913 323 L HN 0.267 nan 8.230 nan 0.000 0.440 324 E N -0.641 119.561 120.200 0.004 0.000 2.060 324 E HA -0.130 4.326 4.350 0.177 0.000 0.189 324 E C 1.769 178.371 176.600 0.002 0.000 0.974 324 E CA 0.764 57.166 56.400 0.004 0.000 0.808 324 E CB 0.094 29.797 29.700 0.006 0.000 0.768 324 E HN 0.467 nan 8.360 nan 0.000 0.453 325 E N 0.021 120.223 120.200 0.003 0.000 2.478 325 E HA 0.011 4.467 4.350 0.177 0.000 0.194 325 E C -0.248 176.353 176.600 0.000 0.000 1.045 325 E CA 0.154 56.555 56.400 0.002 0.000 0.868 325 E CB 0.560 30.262 29.700 0.002 0.000 0.885 325 E HN 0.014 nan 8.360 nan 0.000 0.505 326 D N 0.005 120.405 120.400 -0.000 0.000 2.970 326 D HA 0.042 4.788 4.640 0.177 0.000 0.230 326 D C -0.764 175.534 176.300 -0.003 0.000 1.276 326 D CA -0.142 53.857 54.000 -0.002 0.000 0.910 326 D CB 1.448 42.247 40.800 -0.002 0.000 1.590 326 D HN -0.071 nan 8.370 nan 0.000 0.551 327 E N 1.590 121.788 120.200 -0.003 0.000 2.501 327 E HA 0.228 4.685 4.350 0.177 0.000 0.200 327 E C 0.312 176.909 176.600 -0.005 0.000 1.016 327 E CA -0.293 56.105 56.400 -0.003 0.000 0.921 327 E CB 0.386 30.085 29.700 -0.002 0.000 1.034 327 E HN 0.114 nan 8.360 nan 0.000 0.468 328 R N 1.437 121.934 120.500 -0.005 0.000 2.582 328 R HA 0.261 4.707 4.340 0.177 0.000 0.271 328 R C 0.108 176.403 176.300 -0.010 0.000 1.078 328 R CA -0.381 55.715 56.100 -0.007 0.000 1.127 328 R CB 0.716 31.012 30.300 -0.007 0.000 1.038 328 R HN 0.021 nan 8.270 nan 0.000 0.500 329 K N 1.678 122.072 120.400 -0.011 0.000 2.295 329 K HA 0.153 4.579 4.320 0.177 0.000 0.270 329 K C 0.096 176.682 176.600 -0.023 0.000 1.011 329 K CA 0.009 56.286 56.287 -0.016 0.000 0.953 329 K CB 0.588 33.079 32.500 -0.016 0.000 0.956 329 K HN 0.356 nan 8.250 nan 0.000 0.477 330 I N 2.285 122.836 120.570 -0.032 0.000 2.440 330 I HA 0.152 4.428 4.170 0.177 0.000 0.294 330 I C 1.435 177.514 176.117 -0.063 0.000 0.995 330 I CA -0.003 61.271 61.300 -0.043 0.000 1.306 330 I CB 1.410 39.382 38.000 -0.046 0.000 1.407 330 I HN 0.691 nan 8.210 nan 0.000 0.501 331 R N 4.531 124.993 120.500 -0.064 0.000 2.167 331 R HA 0.315 4.761 4.340 0.177 0.000 0.195 331 R C 0.151 176.384 176.300 -0.112 0.000 1.027 331 R CA 0.079 56.132 56.100 -0.079 0.000 1.114 331 R CB 0.545 30.820 30.300 -0.041 0.000 1.075 331 R HN 0.532 nan 8.270 nan 0.000 0.538 332 R N 0.172 120.624 120.500 -0.080 0.000 2.711 332 R HA 0.473 4.919 4.340 0.177 0.000 0.284 332 R C -1.382 174.882 176.300 -0.061 0.000 0.968 332 R CA -0.878 55.175 56.100 -0.078 0.000 0.924 332 R CB 2.154 32.434 30.300 -0.033 0.000 1.162 332 R HN 0.080 nan 8.270 nan 0.000 0.465 333 I N 0.102 120.641 120.570 -0.052 0.000 2.802 333 I HA 0.750 5.026 4.170 0.177 0.000 0.298 333 I C -0.431 175.706 176.117 0.034 0.000 1.176 333 I CA -0.118 61.175 61.300 -0.012 0.000 1.025 333 I CB 2.363 40.352 38.000 -0.018 0.000 1.243 333 I HN 0.777 nan 8.210 nan 0.000 0.424 334 G N 3.943 112.767 108.800 0.041 0.000 2.393 334 G HA2 0.550 4.617 3.960 0.177 0.000 0.264 334 G HA3 0.550 4.617 3.960 0.177 0.000 0.264 334 G C -2.059 172.860 174.900 0.032 0.000 1.221 334 G CA 0.152 45.290 45.100 0.062 0.000 0.912 334 G HN 1.140 nan 8.290 nan 0.000 0.483 335 V N -0.537 119.382 119.914 0.008 0.000 3.077 335 V HA 0.889 5.116 4.120 0.177 0.000 0.299 335 V C -1.738 174.262 176.094 -0.156 0.000 1.276 335 V CA -0.767 61.471 62.300 -0.103 0.000 0.993 335 V CB 2.279 34.023 31.823 -0.132 0.000 1.076 335 V HN 1.214 nan 8.190 nan 0.000 0.434 336 R N 4.147 124.480 120.500 -0.278 0.000 2.539 336 R HA 0.630 5.076 4.340 0.177 0.000 0.295 336 R C -2.040 174.111 176.300 -0.247 0.000 1.138 336 R CA -0.274 55.737 56.100 -0.148 0.000 0.936 336 R CB 1.033 31.322 30.300 -0.020 0.000 1.182 336 R HN 0.551 nan 8.270 nan 0.000 0.459 337 F N 2.307 122.331 119.950 0.124 0.000 2.377 337 F HA 0.676 5.298 4.527 0.158 0.000 0.328 337 F C 0.824 176.600 175.800 -0.041 0.000 1.094 337 F CA 0.101 58.154 58.000 0.088 0.000 1.093 337 F CB 1.944 41.022 39.000 0.129 0.000 1.214 337 F HN 0.689 nan 8.300 nan 0.000 0.518 338 S N -0.209 115.457 115.700 -0.057 0.000 2.661 338 S HA 0.498 5.075 4.470 0.177 0.000 0.268 338 S C -1.158 173.105 174.600 -0.560 0.000 1.162 338 S CA -1.388 56.511 58.200 -0.501 0.000 0.817 338 S CB 1.372 64.467 63.200 -0.176 0.000 1.141 338 S HN 0.638 nan 8.310 nan 0.000 0.477 339 K N 0.433 120.505 120.400 -0.547 0.000 3.619 339 K HA -0.135 4.292 4.320 0.177 0.000 0.275 339 K C -1.186 175.280 176.600 -0.224 0.000 0.993 339 K CA 0.438 56.557 56.287 -0.281 0.000 0.787 339 K CB -1.991 30.450 32.500 -0.098 0.000 1.431 339 K HN 0.429 nan 8.250 nan 0.000 0.451 340 F N 0.855 120.831 119.950 0.043 0.000 2.418 340 F HA 0.290 4.832 4.527 0.025 0.000 0.341 340 F C 1.777 177.587 175.800 0.018 0.000 1.120 340 F CA -0.828 57.183 58.000 0.019 0.000 1.232 340 F CB 0.294 39.294 39.000 -0.001 0.000 1.175 340 F HN 0.013 nan 8.300 nan 0.000 0.569 341 I N 0.000 120.696 120.570 0.210 0.000 2.984 341 I HA 0.000 4.276 4.170 0.177 0.000 0.288 341 I CA 0.000 61.372 61.300 0.119 0.000 1.566 341 I CB 0.000 38.052 38.000 0.086 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494