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 2ixl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TENFFGKTLA ARPVEAIPGM LEFDIPVHGD NRGWFKENFQ KEKMLPLGFP DATA SEQUENCE ESFFAEGKLQ NNVSFSRKNV LRGLHAEPWD KYISVADGGK VLGTWVDLRE DATA SEQUENCE GETFGNTYQT VIDASKSIFV PRGVANGFQV LSDFVAYSYL VNDYWALELK DATA SEQUENCE PKYAFVNYAD PSLDIKWENL EEAEVSEADE NHPFLKDVKP LRKEDL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.734 174.700 0.057 0.000 1.109 2 T CA 0.000 62.132 62.100 0.054 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 E N 1.320 121.538 120.200 0.029 0.000 3.655 3 E HA -0.171 2.394 4.350 -2.975 0.000 0.169 3 E C 0.986 177.602 176.600 0.027 0.000 0.981 3 E CA 1.326 57.743 56.400 0.029 0.000 2.621 3 E CB -1.588 28.137 29.700 0.041 0.000 1.575 3 E HN 0.604 nan 8.360 nan 0.000 0.568 4 N N 0.152 118.885 118.700 0.055 0.000 2.083 4 N HA 0.011 2.966 4.740 -2.975 0.000 0.190 4 N C 1.616 177.166 175.510 0.068 0.000 1.047 4 N CA 2.525 55.611 53.050 0.061 0.000 0.845 4 N CB -0.040 38.493 38.487 0.077 0.000 1.025 4 N HN 0.240 nan 8.380 nan 0.000 0.428 5 F N -1.730 118.117 119.950 -0.172 0.000 2.244 5 F HA 0.435 3.174 4.527 -2.980 0.000 0.272 5 F C -0.551 174.988 175.800 -0.435 0.000 0.882 5 F CA -0.594 57.172 58.000 -0.390 0.000 1.101 5 F CB 0.127 38.751 39.000 -0.627 0.000 1.097 5 F HN -0.178 nan 8.300 nan 0.000 0.762 6 F N 1.267 121.215 119.950 -0.003 0.000 2.384 6 F HA 0.477 3.221 4.527 -2.971 0.000 0.338 6 F C 1.396 177.132 175.800 -0.106 0.000 1.103 6 F CA 0.289 58.227 58.000 -0.104 0.000 1.157 6 F CB 1.043 40.084 39.000 0.068 0.000 1.167 6 F HN 0.302 nan 8.300 nan 0.000 0.529 7 G N 1.633 110.457 108.800 0.040 0.000 2.160 7 G HA2 -0.296 1.879 3.960 -2.975 0.000 0.251 7 G HA3 -0.296 1.879 3.960 -2.975 0.000 0.251 7 G C 0.071 174.968 174.900 -0.006 0.000 1.008 7 G CA -0.424 44.697 45.100 0.034 0.000 0.724 7 G HN 0.574 nan 8.290 nan 0.000 0.514 8 K N 0.512 120.867 120.400 -0.074 0.000 2.319 8 K HA 0.362 2.897 4.320 -2.975 0.000 0.265 8 K C 0.711 177.292 176.600 -0.032 0.000 1.000 8 K CA 0.298 56.553 56.287 -0.055 0.000 0.943 8 K CB 0.394 32.840 32.500 -0.091 0.000 0.950 8 K HN 0.134 nan 8.250 nan 0.000 0.485 9 T N 2.679 117.230 114.554 -0.005 0.000 2.851 9 T HA 0.079 2.644 4.350 -2.975 0.000 0.298 9 T C -0.092 174.616 174.700 0.014 0.000 0.977 9 T CA -0.594 61.512 62.100 0.011 0.000 1.126 9 T CB 0.401 69.279 68.868 0.016 0.000 0.916 9 T HN 0.259 nan 8.240 nan 0.000 0.529 10 L N 3.886 125.123 121.223 0.023 0.000 2.534 10 L HA 0.441 2.996 4.340 -2.975 0.000 0.271 10 L C 0.051 176.962 176.870 0.069 0.000 1.178 10 L CA 0.579 55.447 54.840 0.046 0.000 0.907 10 L CB -0.891 41.188 42.059 0.034 0.000 1.164 10 L HN 0.836 nan 8.230 nan 0.000 0.482 11 A N 4.225 127.111 122.820 0.109 0.000 2.612 11 A HA 0.943 3.478 4.320 -2.975 0.000 0.293 11 A C -1.451 176.176 177.584 0.072 0.000 1.075 11 A CA -0.163 51.919 52.037 0.075 0.000 0.680 11 A CB 1.255 20.270 19.000 0.024 0.000 1.279 11 A HN 1.214 nan 8.150 nan 0.000 0.411 12 A N 0.782 123.567 122.820 -0.059 0.000 2.435 12 A HA 0.890 3.426 4.320 -2.975 0.000 0.304 12 A C -0.554 176.878 177.584 -0.254 0.000 1.064 12 A CA -0.629 51.211 52.037 -0.328 0.000 0.727 12 A CB 1.328 20.015 19.000 -0.520 0.000 1.284 12 A HN 0.790 nan 8.150 nan 0.000 0.415 13 R N 1.920 122.236 120.500 -0.306 0.000 2.575 13 R HA 0.533 3.088 4.340 -2.975 0.000 0.293 13 R C -2.873 173.272 176.300 -0.257 0.000 0.983 13 R CA -1.744 54.225 56.100 -0.217 0.000 0.887 13 R CB 2.565 32.770 30.300 -0.158 0.000 1.184 13 R HN 0.567 nan 8.270 nan 0.000 0.445 14 P HA 0.080 nan 4.420 nan 0.000 0.274 14 P C -0.521 176.623 177.300 -0.260 0.000 1.237 14 P CA -0.344 62.627 63.100 -0.215 0.000 0.793 14 P CB 0.959 32.565 31.700 -0.157 0.000 0.977 15 V N 2.982 122.709 119.914 -0.312 0.000 2.333 15 V HA 0.048 2.383 4.120 -2.975 0.000 0.274 15 V C 1.848 177.771 176.094 -0.286 0.000 1.028 15 V CA -0.131 61.906 62.300 -0.439 0.000 0.851 15 V CB 0.317 31.734 31.823 -0.675 0.000 1.000 15 V HN 0.682 nan 8.190 nan 0.000 0.456 16 E N 4.994 125.059 120.200 -0.225 0.000 2.118 16 E HA -0.198 2.367 4.350 -2.975 0.000 0.195 16 E C 1.850 178.388 176.600 -0.104 0.000 0.992 16 E CA 1.534 57.854 56.400 -0.134 0.000 0.804 16 E CB -0.015 29.627 29.700 -0.096 0.000 0.741 16 E HN 0.679 nan 8.360 nan 0.000 0.458 17 A N 1.183 123.938 122.820 -0.109 0.000 2.066 17 A HA 0.131 2.666 4.320 -2.975 0.000 0.218 17 A C 1.261 178.813 177.584 -0.052 0.000 1.157 17 A CA 0.433 52.437 52.037 -0.056 0.000 0.670 17 A CB -0.139 18.852 19.000 -0.015 0.000 0.804 17 A HN 0.270 nan 8.150 nan 0.000 0.453 18 I N 0.655 121.170 120.570 -0.091 0.000 2.563 18 I HA 0.240 2.625 4.170 -2.975 0.000 0.276 18 I C -2.849 173.218 176.117 -0.085 0.000 1.074 18 I CA -2.164 59.092 61.300 -0.073 0.000 1.124 18 I CB 1.914 39.872 38.000 -0.070 0.000 1.225 18 I HN -0.087 nan 8.210 nan 0.000 0.482 19 P HA 0.075 nan 4.420 nan 0.000 0.262 19 P C 1.027 178.311 177.300 -0.026 0.000 1.182 19 P CA 0.903 63.978 63.100 -0.042 0.000 0.761 19 P CB 0.702 32.389 31.700 -0.021 0.000 0.795 20 G N 2.275 111.061 108.800 -0.023 0.000 2.258 20 G HA2 -0.289 1.886 3.960 -2.975 0.000 0.233 20 G HA3 -0.289 1.886 3.960 -2.975 0.000 0.233 20 G C 0.207 175.155 174.900 0.081 0.000 1.006 20 G CA 0.063 45.182 45.100 0.033 0.000 0.620 20 G HN 0.596 nan 8.290 nan 0.000 0.511 21 M N 1.165 120.752 119.600 -0.022 0.000 2.233 21 M HA 0.698 3.393 4.480 -2.975 0.000 0.350 21 M C -0.419 175.815 176.300 -0.110 0.000 1.176 21 M CA 0.020 55.278 55.300 -0.072 0.000 1.150 21 M CB 0.525 32.978 32.600 -0.244 0.000 1.530 21 M HN 0.193 nan 8.290 nan 0.000 0.459 22 L N 3.600 124.783 121.223 -0.066 0.000 2.422 22 L HA 0.509 3.064 4.340 -2.975 0.000 0.264 22 L C -0.874 175.854 176.870 -0.236 0.000 0.984 22 L CA -0.592 54.116 54.840 -0.221 0.000 0.819 22 L CB 2.263 44.146 42.059 -0.292 0.000 1.330 22 L HN 0.662 nan 8.230 nan 0.000 0.410 23 E N 1.922 121.919 120.200 -0.338 0.000 2.166 23 E HA 0.553 3.118 4.350 -2.975 0.000 0.275 23 E C -1.714 174.703 176.600 -0.304 0.000 0.941 23 E CA -0.557 55.730 56.400 -0.187 0.000 0.784 23 E CB 1.232 30.872 29.700 -0.100 0.000 1.115 23 E HN 0.320 nan 8.360 nan 0.000 0.399 24 F N 2.173 122.160 119.950 0.061 0.000 2.508 24 F HA 0.301 3.039 4.527 -2.983 0.000 0.325 24 F C 0.011 175.823 175.800 0.019 0.000 1.090 24 F CA -0.927 57.112 58.000 0.066 0.000 0.945 24 F CB 1.522 40.610 39.000 0.147 0.000 1.156 24 F HN 0.297 nan 8.300 nan 0.000 0.463 25 D N 3.675 124.177 120.400 0.170 0.000 2.249 25 D HA 0.322 3.177 4.640 -2.975 0.000 0.246 25 D C -0.285 176.047 176.300 0.053 0.000 1.114 25 D CA 0.028 54.066 54.000 0.063 0.000 0.854 25 D CB 1.546 42.356 40.800 0.017 0.000 1.132 25 D HN 0.116 nan 8.370 nan 0.000 0.461 26 I N 3.662 124.209 120.570 -0.038 0.000 2.378 26 I HA 0.238 2.623 4.170 -2.975 0.000 0.291 26 I C -2.275 173.724 176.117 -0.195 0.000 0.992 26 I CA -2.761 58.488 61.300 -0.085 0.000 1.154 26 I CB 1.314 39.252 38.000 -0.104 0.000 1.315 26 I HN -0.087 nan 8.210 nan 0.000 0.448 27 P HA 0.120 nan 4.420 nan 0.000 0.266 27 P C -0.583 176.432 177.300 -0.475 0.000 1.215 27 P CA 0.032 62.956 63.100 -0.293 0.000 0.763 27 P CB 0.519 32.114 31.700 -0.176 0.000 0.806 28 V N 5.172 124.755 119.914 -0.552 0.000 2.409 28 V HA 0.254 2.589 4.120 -2.975 0.000 0.291 28 V C -0.145 175.819 176.094 -0.218 0.000 1.020 28 V CA -0.556 61.451 62.300 -0.488 0.000 0.848 28 V CB 0.860 32.147 31.823 -0.894 0.000 0.990 28 V HN 0.535 nan 8.190 nan 0.000 0.430 29 H N 2.498 121.734 119.070 0.277 0.000 2.556 29 H HA 0.648 3.419 4.556 -2.974 0.000 0.310 29 H C 0.555 176.101 175.328 0.364 0.000 1.057 29 H CA -0.004 56.214 56.048 0.284 0.000 1.264 29 H CB 1.571 31.465 29.762 0.221 0.000 1.404 29 H HN 0.844 nan 8.280 nan 0.000 0.462 30 G N 2.171 111.140 108.800 0.283 0.000 2.410 30 G HA2 0.482 2.657 3.960 -2.975 0.000 0.330 30 G HA3 0.482 2.657 3.960 -2.975 0.000 0.330 30 G C -0.830 174.085 174.900 0.025 0.000 1.142 30 G CA -0.431 44.730 45.100 0.102 0.000 0.902 30 G HN 0.746 nan 8.290 nan 0.000 0.491 31 D N -1.568 118.875 120.400 0.072 0.000 2.921 31 D HA 0.107 2.962 4.640 -2.975 0.000 0.329 31 D C 1.150 177.474 176.300 0.040 0.000 1.293 31 D CA -0.530 53.489 54.000 0.032 0.000 0.964 31 D CB -0.023 40.806 40.800 0.049 0.000 1.435 31 D HN 0.346 nan 8.370 nan 0.000 0.548 32 N N 0.623 119.339 118.700 0.028 0.000 2.149 32 N HA -0.224 2.731 4.740 -2.975 0.000 0.188 32 N C 1.267 176.800 175.510 0.038 0.000 1.019 32 N CA 1.224 54.290 53.050 0.028 0.000 0.857 32 N CB -0.417 38.080 38.487 0.017 0.000 0.997 32 N HN 0.408 nan 8.380 nan 0.000 0.426 33 R N 0.070 120.596 120.500 0.044 0.000 2.148 33 R HA 0.171 2.726 4.340 -2.975 0.000 0.223 33 R C 1.328 177.644 176.300 0.027 0.000 1.088 33 R CA 0.823 56.943 56.100 0.033 0.000 0.985 33 R CB 0.003 30.324 30.300 0.035 0.000 0.880 33 R HN 0.506 nan 8.270 nan 0.000 0.451 34 G N -0.299 108.545 108.800 0.073 0.000 2.174 34 G HA2 -0.054 2.121 3.960 -2.975 0.000 0.070 34 G HA3 -0.054 2.121 3.960 -2.975 0.000 0.070 34 G C -1.653 173.416 174.900 0.282 0.000 1.120 34 G CA -0.307 44.833 45.100 0.068 0.000 1.194 34 G HN 0.248 nan 8.290 nan 0.000 0.435 35 W N -1.458 119.998 121.300 0.259 0.000 3.025 35 W HA 0.785 3.655 4.660 -2.983 0.000 0.343 35 W C -2.279 174.429 176.519 0.316 0.000 1.246 35 W CA -1.538 56.005 57.345 0.330 0.000 1.178 35 W CB 1.126 30.873 29.460 0.479 0.000 1.463 35 W HN 0.730 nan 8.180 nan 0.000 0.578 36 F N 2.856 123.195 119.950 0.648 0.000 2.569 36 F HA 0.561 3.308 4.527 -2.967 0.000 0.312 36 F C -0.911 175.150 175.800 0.435 0.000 1.109 36 F CA -0.758 57.527 58.000 0.475 0.000 0.919 36 F CB 1.885 41.065 39.000 0.300 0.000 1.211 36 F HN 0.363 nan 8.300 nan 0.000 0.446 37 K N 3.350 123.690 120.400 -0.100 0.000 2.469 37 K HA 0.460 2.995 4.320 -2.975 0.000 0.254 37 K C -1.648 174.835 176.600 -0.195 0.000 0.939 37 K CA -0.940 55.328 56.287 -0.031 0.000 0.812 37 K CB 2.082 34.523 32.500 -0.098 0.000 1.301 37 K HN 0.578 nan 8.250 nan 0.000 0.433 38 E N 2.345 122.590 120.200 0.076 0.000 1.865 38 E HA -0.019 2.546 4.350 -2.975 0.000 0.269 38 E C 0.117 176.713 176.600 -0.007 0.000 1.177 38 E CA -0.200 56.228 56.400 0.048 0.000 0.932 38 E CB 0.480 30.237 29.700 0.094 0.000 1.066 38 E HN 0.629 nan 8.360 nan 0.000 0.405 39 N N 3.094 121.796 118.700 0.004 0.000 2.104 39 N HA -0.148 2.807 4.740 -2.975 0.000 0.190 39 N C -0.182 175.440 175.510 0.187 0.000 1.024 39 N CA 1.015 54.111 53.050 0.077 0.000 0.853 39 N CB 0.225 38.771 38.487 0.098 0.000 1.008 39 N HN 0.297 nan 8.380 nan 0.000 0.424 40 F N 0.629 120.544 119.950 -0.059 0.000 2.574 40 F HA 0.405 3.157 4.527 -2.958 0.000 0.313 40 F C -1.322 174.339 175.800 -0.231 0.000 1.130 40 F CA -0.781 57.066 58.000 -0.255 0.000 0.936 40 F CB 1.683 40.470 39.000 -0.354 0.000 1.219 40 F HN -0.174 nan 8.300 nan 0.000 0.445 41 Q N 6.568 125.657 119.800 -1.184 0.000 2.350 41 Q HA 0.165 2.720 4.340 -2.975 0.000 0.255 41 Q C 0.141 175.484 176.000 -1.095 0.000 0.951 41 Q CA -0.282 55.027 55.803 -0.824 0.000 0.751 41 Q CB 2.190 30.691 28.738 -0.395 0.000 1.296 41 Q HN 1.049 nan 8.270 nan 0.000 0.453 42 K N 2.612 122.424 120.400 -0.980 0.000 2.032 42 K HA -0.209 2.326 4.320 -2.975 0.000 0.209 42 K C 1.344 177.697 176.600 -0.411 0.000 1.048 42 K CA 2.015 57.885 56.287 -0.696 0.000 0.927 42 K CB 0.278 32.614 32.500 -0.273 0.000 0.712 42 K HN 0.599 nan 8.250 nan 0.000 0.441 43 E N 0.388 120.407 120.200 -0.302 0.000 2.110 43 E HA -0.179 2.386 4.350 -2.975 0.000 0.193 43 E C 1.581 178.076 176.600 -0.174 0.000 0.988 43 E CA 1.319 57.604 56.400 -0.192 0.000 0.804 43 E CB 0.213 29.826 29.700 -0.144 0.000 0.745 43 E HN 0.250 nan 8.360 nan 0.000 0.458 44 K N -0.545 119.724 120.400 -0.218 0.000 2.228 44 K HA 0.010 2.545 4.320 -2.975 0.000 0.202 44 K C 1.968 178.472 176.600 -0.159 0.000 1.051 44 K CA 0.997 57.185 56.287 -0.165 0.000 0.960 44 K CB 0.115 32.520 32.500 -0.158 0.000 0.743 44 K HN 0.230 nan 8.250 nan 0.000 0.458 45 M N 0.275 119.711 119.600 -0.272 0.000 2.486 45 M HA 0.043 2.738 4.480 -2.975 0.000 0.264 45 M C 1.782 178.085 176.300 0.004 0.000 1.125 45 M CA 0.680 55.861 55.300 -0.199 0.000 1.144 45 M CB 0.042 32.321 32.600 -0.534 0.000 1.353 45 M HN 0.039 nan 8.290 nan 0.000 0.466 46 L N 0.538 121.751 121.223 -0.016 0.000 2.013 46 L HA -0.173 2.382 4.340 -2.975 0.000 0.212 46 L C -0.457 176.455 176.870 0.070 0.000 1.073 46 L CA 1.514 56.406 54.840 0.088 0.000 0.753 46 L CB -2.221 39.871 42.059 0.056 0.000 0.890 46 L HN 0.180 nan 8.230 nan 0.000 0.432 47 P HA -0.132 nan 4.420 nan 0.000 0.225 47 P C 1.563 178.890 177.300 0.045 0.000 1.148 47 P CA 1.217 64.332 63.100 0.026 0.000 0.779 47 P CB 0.080 31.782 31.700 0.004 0.000 0.780 48 L N -2.937 118.338 121.223 0.087 0.000 2.592 48 L HA 0.314 2.869 4.340 -2.975 0.000 0.227 48 L C 1.486 178.428 176.870 0.121 0.000 1.127 48 L CA 0.676 55.587 54.840 0.117 0.000 0.884 48 L CB -0.442 41.738 42.059 0.202 0.000 1.065 48 L HN 0.126 nan 8.230 nan 0.000 0.457 49 G N -0.296 108.582 108.800 0.130 0.000 2.205 49 G HA2 -0.281 1.894 3.960 -2.975 0.000 0.180 49 G HA3 -0.281 1.894 3.960 -2.975 0.000 0.180 49 G C 0.130 175.080 174.900 0.084 0.000 1.004 49 G CA -0.620 44.521 45.100 0.068 0.000 0.670 49 G HN 0.137 nan 8.290 nan 0.000 0.496 50 F N 4.618 124.628 119.950 0.100 0.000 2.590 50 F HA 0.443 3.174 4.527 -2.993 0.000 0.389 50 F C -1.239 174.490 175.800 -0.118 0.000 1.049 50 F CA -1.222 56.759 58.000 -0.032 0.000 1.199 50 F CB 0.686 39.675 39.000 -0.020 0.000 1.058 50 F HN 0.019 nan 8.300 nan 0.000 0.556 51 P HA 0.063 nan 4.420 nan 0.000 0.276 51 P C -0.193 177.156 177.300 0.082 0.000 1.243 51 P CA 0.011 62.952 63.100 -0.265 0.000 0.768 51 P CB 1.217 32.666 31.700 -0.419 0.000 0.856 52 E N 1.726 122.048 120.200 0.204 0.000 2.160 52 E HA -0.193 2.372 4.350 -2.975 0.000 0.195 52 E C 1.954 178.768 176.600 0.356 0.000 0.991 52 E CA 2.054 58.664 56.400 0.351 0.000 0.810 52 E CB -0.524 29.297 29.700 0.201 0.000 0.742 52 E HN 0.563 nan 8.360 nan 0.000 0.466 53 S N -0.068 115.743 115.700 0.186 0.000 2.465 53 S HA -0.198 2.487 4.470 -2.975 0.000 0.241 53 S C 1.818 176.501 174.600 0.139 0.000 1.000 53 S CA 0.595 58.880 58.200 0.142 0.000 0.964 53 S CB -0.569 62.680 63.200 0.082 0.000 0.763 53 S HN 0.362 nan 8.310 nan 0.000 0.512 54 F N 1.857 121.782 119.950 -0.042 0.000 2.236 54 F HA 0.023 2.752 4.527 -2.996 0.000 0.302 54 F C 1.094 176.710 175.800 -0.306 0.000 1.073 54 F CA 1.049 58.926 58.000 -0.204 0.000 1.336 54 F CB -0.311 38.468 39.000 -0.370 0.000 1.040 54 F HN 0.223 nan 8.300 nan 0.000 0.507 55 F N -0.594 119.475 119.950 0.200 0.000 2.693 55 F HA 0.329 3.078 4.527 -2.964 0.000 0.303 55 F C 2.025 177.841 175.800 0.028 0.000 1.097 55 F CA 0.295 58.360 58.000 0.107 0.000 1.330 55 F CB -0.904 38.213 39.000 0.195 0.000 1.067 55 F HN 0.017 nan 8.300 nan 0.000 0.565 56 A N 0.440 123.324 122.820 0.106 0.000 1.917 56 A HA -0.205 2.330 4.320 -2.975 0.000 0.219 56 A C 2.007 179.617 177.584 0.043 0.000 1.182 56 A CA 1.863 53.945 52.037 0.075 0.000 0.633 56 A CB -0.398 18.627 19.000 0.042 0.000 0.819 56 A HN 0.449 nan 8.150 nan 0.000 0.448 57 E N -1.907 118.288 120.200 -0.008 0.000 2.481 57 E HA 0.300 2.865 4.350 -2.975 0.000 0.198 57 E C 0.862 177.468 176.600 0.009 0.000 1.027 57 E CA 0.190 56.583 56.400 -0.011 0.000 0.900 57 E CB 0.130 29.798 29.700 -0.053 0.000 0.993 57 E HN 0.724 nan 8.360 nan 0.000 0.482 58 G N 2.669 111.490 108.800 0.036 0.000 2.221 58 G HA2 -0.316 1.859 3.960 -2.975 0.000 0.265 58 G HA3 -0.316 1.859 3.960 -2.975 0.000 0.265 58 G C -0.107 174.824 174.900 0.052 0.000 1.041 58 G CA 0.511 45.659 45.100 0.079 0.000 0.807 58 G HN 0.119 nan 8.290 nan 0.000 0.502 59 K N -0.949 119.418 120.400 -0.055 0.000 2.164 59 K HA 0.799 3.334 4.320 -2.975 0.000 0.258 59 K C -0.643 175.871 176.600 -0.144 0.000 0.951 59 K CA -0.987 55.230 56.287 -0.116 0.000 0.844 59 K CB 2.114 34.347 32.500 -0.445 0.000 1.099 59 K HN 0.174 nan 8.250 nan 0.000 0.435 60 L N 2.008 123.243 121.223 0.020 0.000 2.526 60 L HA 0.292 2.847 4.340 -2.975 0.000 0.263 60 L C -1.747 175.206 176.870 0.138 0.000 0.943 60 L CA -0.083 54.783 54.840 0.043 0.000 0.859 60 L CB 2.117 44.241 42.059 0.109 0.000 1.313 60 L HN 0.744 nan 8.230 nan 0.000 0.406 61 Q N 3.231 123.058 119.800 0.045 0.000 2.315 61 Q HA 0.509 3.064 4.340 -2.975 0.000 0.273 61 Q C -1.781 174.199 176.000 -0.033 0.000 1.053 61 Q CA -0.722 55.102 55.803 0.035 0.000 0.817 61 Q CB 2.057 30.810 28.738 0.025 0.000 1.326 61 Q HN 0.666 nan 8.270 nan 0.000 0.423 62 N N 2.482 121.151 118.700 -0.052 0.000 2.443 62 N HA 0.362 3.317 4.740 -2.975 0.000 0.269 62 N C -1.785 173.621 175.510 -0.175 0.000 0.985 62 N CA -0.247 52.743 53.050 -0.099 0.000 0.921 62 N CB 1.108 39.575 38.487 -0.033 0.000 1.195 62 N HN 0.650 nan 8.380 nan 0.000 0.492 63 N N 1.142 119.615 118.700 -0.378 0.000 2.430 63 N HA 0.624 3.579 4.740 -2.975 0.000 0.298 63 N C -1.378 173.993 175.510 -0.232 0.000 1.130 63 N CA -0.816 51.997 53.050 -0.396 0.000 0.894 63 N CB 2.109 40.172 38.487 -0.708 0.000 1.209 63 N HN 0.109 nan 8.380 nan 0.000 0.503 64 V N 1.004 120.906 119.914 -0.021 0.000 2.686 64 V HA 0.488 2.823 4.120 -2.975 0.000 0.306 64 V C -0.611 175.615 176.094 0.220 0.000 1.065 64 V CA -0.747 61.633 62.300 0.134 0.000 0.894 64 V CB 1.564 33.445 31.823 0.097 0.000 1.004 64 V HN 0.850 nan 8.190 nan 0.000 0.424 65 S N 4.022 119.931 115.700 0.348 0.000 2.532 65 S HA 0.839 3.524 4.470 -2.975 0.000 0.301 65 S C -1.181 173.643 174.600 0.374 0.000 1.083 65 S CA -0.581 57.818 58.200 0.332 0.000 1.025 65 S CB 2.070 65.478 63.200 0.347 0.000 1.056 65 S HN 0.553 nan 8.310 nan 0.000 0.494 66 F N 1.735 121.781 119.950 0.160 0.000 2.482 66 F HA 0.736 3.473 4.527 -2.984 0.000 0.331 66 F C -0.450 175.452 175.800 0.171 0.000 1.115 66 F CA -0.134 57.960 58.000 0.156 0.000 0.955 66 F CB 1.924 40.987 39.000 0.106 0.000 1.136 66 F HN 0.774 nan 8.300 nan 0.000 0.452 67 S N 4.756 120.288 115.700 -0.279 0.000 2.564 67 S HA 0.629 3.314 4.470 -2.975 0.000 0.274 67 S C -0.744 173.719 174.600 -0.227 0.000 1.124 67 S CA -1.016 57.101 58.200 -0.139 0.000 0.869 67 S CB 2.216 65.422 63.200 0.009 0.000 1.105 67 S HN 0.608 nan 8.310 nan 0.000 0.472 68 R N 0.839 121.239 120.500 -0.166 0.000 2.553 68 R HA 0.397 2.952 4.340 -2.975 0.000 0.263 68 R C -0.009 176.111 176.300 -0.300 0.000 1.066 68 R CA -0.924 54.977 56.100 -0.331 0.000 1.135 68 R CB 0.622 30.749 30.300 -0.287 0.000 1.148 68 R HN 0.530 nan 8.270 nan 0.000 0.558 69 K N 1.468 121.640 120.400 -0.380 0.000 2.550 69 K HA -0.241 2.294 4.320 -2.975 0.000 0.280 69 K C -0.124 176.357 176.600 -0.198 0.000 0.987 69 K CA 0.685 56.821 56.287 -0.252 0.000 1.048 69 K CB 0.162 32.510 32.500 -0.253 0.000 0.879 69 K HN 0.607 nan 8.250 nan 0.000 0.491 70 N N 0.160 118.762 118.700 -0.163 0.000 2.967 70 N HA -0.199 2.756 4.740 -2.975 0.000 0.218 70 N C -0.555 174.816 175.510 -0.231 0.000 0.870 70 N CA 0.987 53.934 53.050 -0.171 0.000 1.030 70 N CB -1.284 37.113 38.487 -0.150 0.000 1.027 70 N HN 0.299 nan 8.380 nan 0.000 0.603 71 V N 1.981 121.755 119.914 -0.234 0.000 2.644 71 V HA 0.035 2.370 4.120 -2.975 0.000 0.305 71 V C 0.835 176.667 176.094 -0.436 0.000 1.053 71 V CA 0.585 62.706 62.300 -0.298 0.000 1.186 71 V CB 0.691 32.374 31.823 -0.233 0.000 0.895 71 V HN 0.248 nan 8.190 nan 0.000 0.490 72 L N 7.098 127.964 121.223 -0.594 0.000 2.376 72 L HA 0.608 3.163 4.340 -2.975 0.000 0.275 72 L C -0.263 176.080 176.870 -0.878 0.000 0.987 72 L CA -0.554 53.781 54.840 -0.843 0.000 0.828 72 L CB 1.170 42.615 42.059 -1.023 0.000 1.249 72 L HN 0.600 nan 8.230 nan 0.000 0.409 73 R N 4.100 123.961 120.500 -1.065 0.000 2.437 73 R HA 0.859 3.414 4.340 -2.975 0.000 0.310 73 R C -0.404 175.437 176.300 -0.764 0.000 0.955 73 R CA -0.546 55.049 56.100 -0.841 0.000 0.851 73 R CB 1.944 31.699 30.300 -0.908 0.000 1.161 73 R HN 0.853 nan 8.270 nan 0.000 0.446 74 G N 1.802 110.208 108.800 -0.657 0.000 2.369 74 G HA2 0.080 2.255 3.960 -2.975 0.000 0.293 74 G HA3 0.080 2.255 3.960 -2.975 0.000 0.293 74 G C -1.809 173.016 174.900 -0.126 0.000 1.301 74 G CA -1.106 43.581 45.100 -0.689 0.000 0.913 74 G HN 0.329 nan 8.290 nan 0.000 0.540 75 L N 0.987 122.270 121.223 0.100 0.000 2.282 75 L HA 0.587 3.142 4.340 -2.975 0.000 0.288 75 L C -0.120 176.874 176.870 0.207 0.000 1.033 75 L CA -0.679 54.165 54.840 0.007 0.000 0.807 75 L CB 1.454 43.570 42.059 0.094 0.000 1.209 75 L HN 0.617 nan 8.230 nan 0.000 0.423 76 H N 2.510 121.652 119.070 0.120 0.000 2.547 76 H HA 0.569 3.332 4.556 -2.989 0.000 0.342 76 H C -0.423 174.831 175.328 -0.124 0.000 1.048 76 H CA -0.893 55.212 56.048 0.094 0.000 1.204 76 H CB 1.903 31.814 29.762 0.249 0.000 1.493 76 H HN 0.676 nan 8.280 nan 0.000 0.511 77 A N 3.551 126.241 122.820 -0.217 0.000 3.218 77 A HA 0.221 2.756 4.320 -2.975 0.000 0.321 77 A C -0.130 177.140 177.584 -0.523 0.000 1.012 77 A CA -0.684 51.180 52.037 -0.288 0.000 0.948 77 A CB -0.300 18.591 19.000 -0.180 0.000 1.050 77 A HN 0.737 nan 8.150 nan 0.000 0.492 78 E N 1.864 121.609 120.200 -0.758 0.000 2.418 78 E HA 0.152 2.717 4.350 -2.975 0.000 0.261 78 E C -1.992 173.900 176.600 -1.179 0.000 1.070 78 E CA -1.064 54.556 56.400 -1.300 0.000 0.931 78 E CB 0.641 29.090 29.700 -2.086 0.000 0.954 78 E HN 0.339 nan 8.360 nan 0.000 0.439 79 P HA 0.047 nan 4.420 nan 0.000 0.226 79 P C -1.541 175.697 177.300 -0.104 0.000 1.783 79 P CA -0.003 62.872 63.100 -0.376 0.000 0.980 79 P CB -0.806 30.819 31.700 -0.126 0.000 1.967 80 W N -0.598 120.637 121.300 -0.108 0.000 3.066 80 W HA 0.448 3.283 4.660 -3.042 0.000 0.330 80 W C -1.099 175.382 176.519 -0.063 0.000 1.253 80 W CA -0.941 56.346 57.345 -0.097 0.000 1.187 80 W CB 0.041 29.433 29.460 -0.114 0.000 1.434 80 W HN -0.265 nan 8.180 nan 0.000 0.572 81 D N 1.673 122.209 120.400 0.226 0.000 2.339 81 D HA 0.353 3.208 4.640 -2.975 0.000 0.245 81 D C -0.632 175.855 176.300 0.312 0.000 1.115 81 D CA -0.134 53.954 54.000 0.147 0.000 0.917 81 D CB 1.317 42.295 40.800 0.296 0.000 1.192 81 D HN 0.337 nan 8.370 nan 0.000 0.428 82 K N 0.878 121.323 120.400 0.076 0.000 2.427 82 K HA 0.274 2.809 4.320 -2.975 0.000 0.252 82 K C -1.281 175.388 176.600 0.115 0.000 0.931 82 K CA -0.875 55.552 56.287 0.233 0.000 0.793 82 K CB 2.246 34.884 32.500 0.231 0.000 1.211 82 K HN 0.352 nan 8.250 nan 0.000 0.426 83 Y N 3.925 124.308 120.300 0.139 0.000 2.345 83 Y HA 0.484 3.263 4.550 -2.951 0.000 0.331 83 Y C -1.162 174.803 175.900 0.108 0.000 0.959 83 Y CA -0.885 57.290 58.100 0.125 0.000 1.204 83 Y CB 0.597 39.109 38.460 0.086 0.000 1.135 83 Y HN 0.486 nan 8.280 nan 0.000 0.477 84 I N 4.999 125.334 120.570 -0.392 0.000 2.493 84 I HA 0.604 2.989 4.170 -2.975 0.000 0.298 84 I C -0.128 175.668 176.117 -0.535 0.000 0.998 84 I CA -0.510 60.553 61.300 -0.396 0.000 1.137 84 I CB 1.958 39.788 38.000 -0.284 0.000 1.310 84 I HN 0.609 nan 8.210 nan 0.000 0.445 85 S N 3.476 118.873 115.700 -0.505 0.000 2.727 85 S HA 0.664 3.349 4.470 -2.975 0.000 0.278 85 S C -1.626 172.785 174.600 -0.316 0.000 1.186 85 S CA -0.493 57.496 58.200 -0.352 0.000 0.836 85 S CB 1.764 64.812 63.200 -0.252 0.000 1.186 85 S HN 0.232 nan 8.310 nan 0.000 0.499 86 V N 2.068 121.902 119.914 -0.133 0.000 2.483 86 V HA 0.738 3.073 4.120 -2.975 0.000 0.295 86 V C 0.934 177.083 176.094 0.092 0.000 1.035 86 V CA 0.149 62.443 62.300 -0.010 0.000 0.896 86 V CB 1.164 33.016 31.823 0.049 0.000 0.986 86 V HN 1.058 nan 8.190 nan 0.000 0.447 87 A N 2.899 125.814 122.820 0.159 0.000 2.252 87 A HA 0.266 2.801 4.320 -2.975 0.000 0.213 87 A C 0.684 178.468 177.584 0.333 0.000 1.188 87 A CA 0.470 52.644 52.037 0.227 0.000 0.863 87 A CB -0.132 18.957 19.000 0.148 0.000 0.893 87 A HN 0.872 nan 8.150 nan 0.000 0.495 88 D N -2.465 118.140 120.400 0.341 0.000 2.726 88 D HA 0.394 3.249 4.640 -2.975 0.000 0.241 88 D C 1.089 177.678 176.300 0.482 0.000 1.150 88 D CA 0.253 54.461 54.000 0.348 0.000 1.089 88 D CB -0.059 40.893 40.800 0.254 0.000 1.260 88 D HN -0.097 nan 8.370 nan 0.000 0.637 89 G N -1.288 107.725 108.800 0.355 0.000 3.181 89 G HA2 0.394 2.569 3.960 -2.975 0.000 0.219 89 G HA3 0.394 2.569 3.960 -2.975 0.000 0.219 89 G C 0.701 175.692 174.900 0.153 0.000 1.182 89 G CA 0.162 45.435 45.100 0.288 0.000 0.791 89 G HN 0.574 nan 8.290 nan 0.000 0.537 90 G N -0.442 108.459 108.800 0.168 0.000 2.525 90 G HA2 0.549 2.724 3.960 -2.975 0.000 0.287 90 G HA3 0.549 2.724 3.960 -2.975 0.000 0.287 90 G C -0.580 174.368 174.900 0.080 0.000 1.350 90 G CA -0.650 44.515 45.100 0.109 0.000 1.039 90 G HN 0.256 nan 8.290 nan 0.000 0.513 91 K N -1.407 119.026 120.400 0.055 0.000 2.543 91 K HA 0.488 3.023 4.320 -2.975 0.000 0.255 91 K C -1.124 175.505 176.600 0.048 0.000 0.934 91 K CA -0.712 55.603 56.287 0.046 0.000 0.810 91 K CB 2.304 34.819 32.500 0.025 0.000 1.315 91 K HN 0.602 nan 8.250 nan 0.000 0.433 92 V N 0.876 120.826 119.914 0.061 0.000 3.001 92 V HA 0.639 2.974 4.120 -2.975 0.000 0.314 92 V C -1.249 174.894 176.094 0.082 0.000 1.099 92 V CA -1.181 61.174 62.300 0.091 0.000 0.989 92 V CB 1.706 33.594 31.823 0.109 0.000 1.040 92 V HN 0.698 nan 8.190 nan 0.000 0.434 93 L N 3.757 125.036 121.223 0.094 0.000 2.268 93 L HA 0.805 3.360 4.340 -2.975 0.000 0.289 93 L C 0.657 177.533 176.870 0.010 0.000 1.064 93 L CA 0.549 55.414 54.840 0.042 0.000 0.824 93 L CB 0.208 42.295 42.059 0.046 0.000 1.202 93 L HN 1.089 nan 8.230 nan 0.000 0.433 94 G N 3.171 111.906 108.800 -0.109 0.000 2.444 94 G HA2 0.555 2.730 3.960 -2.975 0.000 0.268 94 G HA3 0.555 2.730 3.960 -2.975 0.000 0.268 94 G C -0.788 173.508 174.900 -1.008 0.000 1.203 94 G CA -0.208 44.610 45.100 -0.471 0.000 0.835 94 G HN 0.582 nan 8.290 nan 0.000 0.543 95 T N 1.810 115.512 114.554 -1.421 0.000 3.032 95 T HA 0.471 3.036 4.350 -2.975 0.000 0.312 95 T C -1.317 172.701 174.700 -1.136 0.000 1.078 95 T CA -0.393 61.064 62.100 -1.072 0.000 1.028 95 T CB 1.196 69.526 68.868 -0.896 0.000 1.091 95 T HN 0.538 nan 8.240 nan 0.000 0.457 96 W N 1.858 123.113 121.300 -0.076 0.000 2.915 96 W HA 0.669 3.507 4.660 -3.036 0.000 0.337 96 W C -1.255 175.228 176.519 -0.060 0.000 1.102 96 W CA -0.871 56.457 57.345 -0.027 0.000 1.224 96 W CB 1.890 31.369 29.460 0.032 0.000 1.416 96 W HN 0.316 nan 8.180 nan 0.000 0.503 97 V N 1.981 121.968 119.914 0.121 0.000 2.525 97 V HA 0.075 2.410 4.120 -2.975 0.000 0.299 97 V C -0.273 175.810 176.094 -0.018 0.000 1.034 97 V CA -0.632 61.669 62.300 0.002 0.000 0.863 97 V CB 1.830 33.608 31.823 -0.075 0.000 0.999 97 V HN 0.376 nan 8.190 nan 0.000 0.423 98 D N 3.973 124.342 120.400 -0.053 0.000 2.371 98 D HA 0.225 3.080 4.640 -2.975 0.000 0.256 98 D C 0.537 176.759 176.300 -0.130 0.000 1.193 98 D CA 0.217 54.186 54.000 -0.051 0.000 0.881 98 D CB 1.347 42.129 40.800 -0.029 0.000 1.143 98 D HN 0.506 nan 8.370 nan 0.000 0.473 99 L N 3.509 124.722 121.223 -0.018 0.000 2.728 99 L HA 0.231 2.786 4.340 -2.975 0.000 0.238 99 L C 0.964 178.030 176.870 0.328 0.000 1.143 99 L CA -0.234 54.672 54.840 0.111 0.000 0.937 99 L CB 0.128 42.241 42.059 0.089 0.000 1.225 99 L HN 0.064 nan 8.230 nan 0.000 0.507 100 R N 1.442 122.079 120.500 0.228 0.000 2.438 100 R HA 0.128 2.683 4.340 -2.975 0.000 0.287 100 R C 0.300 176.729 176.300 0.215 0.000 1.077 100 R CA -0.300 55.903 56.100 0.172 0.000 1.034 100 R CB 0.856 31.209 30.300 0.089 0.000 0.993 100 R HN 0.076 nan 8.270 nan 0.000 0.459 101 E N 1.373 121.622 120.200 0.081 0.000 2.465 101 E HA 0.163 2.728 4.350 -2.975 0.000 0.260 101 E C 0.212 176.832 176.600 0.032 0.000 0.980 101 E CA 0.743 57.138 56.400 -0.009 0.000 0.927 101 E CB 0.437 30.106 29.700 -0.051 0.000 0.934 101 E HN 0.756 nan 8.360 nan 0.000 0.459 102 G N 3.603 112.421 108.800 0.031 0.000 2.293 102 G HA2 -0.174 2.001 3.960 -2.975 0.000 0.282 102 G HA3 -0.174 2.001 3.960 -2.975 0.000 0.282 102 G C 0.100 175.045 174.900 0.075 0.000 1.299 102 G CA -0.246 44.880 45.100 0.042 0.000 1.018 102 G HN 0.522 nan 8.290 nan 0.000 0.478 103 E N 0.095 120.329 120.200 0.056 0.000 2.409 103 E HA -0.062 2.503 4.350 -2.975 0.000 0.198 103 E C 2.238 178.878 176.600 0.068 0.000 1.024 103 E CA 1.791 58.224 56.400 0.054 0.000 0.861 103 E CB -0.106 29.612 29.700 0.031 0.000 0.788 103 E HN 0.724 nan 8.360 nan 0.000 0.521 104 T N -2.366 112.237 114.554 0.081 0.000 3.092 104 T HA 0.100 2.665 4.350 -2.975 0.000 0.258 104 T C 0.388 175.142 174.700 0.090 0.000 1.031 104 T CA -0.616 61.523 62.100 0.065 0.000 0.925 104 T CB -0.558 68.329 68.868 0.033 0.000 1.036 104 T HN -0.062 nan 8.240 nan 0.000 0.544 105 F N 3.032 122.984 119.950 0.003 0.000 2.590 105 F HA 0.404 3.147 4.527 -2.974 0.000 0.389 105 F C 1.492 177.297 175.800 0.009 0.000 1.049 105 F CA 1.147 59.151 58.000 0.006 0.000 1.199 105 F CB -0.205 38.799 39.000 0.006 0.000 1.058 105 F HN 0.428 nan 8.300 nan 0.000 0.556 106 G N 3.230 111.619 108.800 -0.684 0.000 2.195 106 G HA2 -0.318 1.857 3.960 -2.975 0.000 0.246 106 G HA3 -0.318 1.857 3.960 -2.975 0.000 0.246 106 G C 0.198 174.974 174.900 -0.207 0.000 0.984 106 G CA -0.003 44.807 45.100 -0.482 0.000 0.633 106 G HN 0.714 nan 8.290 nan 0.000 0.525 107 N N 1.447 120.073 118.700 -0.122 0.000 2.441 107 N HA 0.511 3.466 4.740 -2.975 0.000 0.251 107 N C 0.638 176.131 175.510 -0.028 0.000 1.242 107 N CA 1.157 54.177 53.050 -0.050 0.000 0.898 107 N CB 1.040 39.516 38.487 -0.018 0.000 1.100 107 N HN 0.729 nan 8.380 nan 0.000 0.443 108 T N -1.946 112.614 114.554 0.011 0.000 2.901 108 T HA 0.634 3.199 4.350 -2.975 0.000 0.293 108 T C -1.344 173.465 174.700 0.182 0.000 1.084 108 T CA -0.714 61.419 62.100 0.056 0.000 1.008 108 T CB 1.599 70.448 68.868 -0.031 0.000 1.170 108 T HN 0.375 nan 8.240 nan 0.000 0.509 109 Y N -0.104 120.252 120.300 0.094 0.000 2.552 109 Y HA 0.587 3.347 4.550 -2.983 0.000 0.337 109 Y C -1.585 174.460 175.900 0.242 0.000 1.094 109 Y CA -0.872 57.320 58.100 0.154 0.000 1.028 109 Y CB 2.196 40.752 38.460 0.160 0.000 1.321 109 Y HN 0.950 nan 8.280 nan 0.000 0.456 110 Q N 2.620 122.089 119.800 -0.551 0.000 2.345 110 Q HA 0.653 3.208 4.340 -2.975 0.000 0.275 110 Q C -1.575 174.052 176.000 -0.622 0.000 1.063 110 Q CA -1.046 54.476 55.803 -0.468 0.000 0.819 110 Q CB 3.034 31.543 28.738 -0.382 0.000 1.356 110 Q HN 0.763 nan 8.270 nan 0.000 0.418 111 T N -0.007 114.398 114.554 -0.248 0.000 2.830 111 T HA 0.363 2.928 4.350 -2.975 0.000 0.322 111 T C -1.438 173.267 174.700 0.009 0.000 1.501 111 T CA -0.416 61.614 62.100 -0.118 0.000 1.036 111 T CB 1.547 70.397 68.868 -0.029 0.000 1.379 111 T HN 0.275 nan 8.240 nan 0.000 0.493 112 V N 4.318 124.242 119.914 0.017 0.000 2.530 112 V HA 0.462 2.797 4.120 -2.975 0.000 0.282 112 V C 0.060 176.199 176.094 0.075 0.000 1.048 112 V CA -0.151 62.171 62.300 0.038 0.000 0.997 112 V CB 0.706 32.541 31.823 0.021 0.000 0.987 112 V HN 0.614 nan 8.190 nan 0.000 0.477 113 I N 5.301 125.921 120.570 0.084 0.000 2.406 113 I HA 0.486 2.872 4.170 -2.975 0.000 0.290 113 I C -0.436 175.717 176.117 0.061 0.000 0.999 113 I CA -0.489 60.862 61.300 0.084 0.000 1.124 113 I CB 1.795 39.861 38.000 0.110 0.000 1.289 113 I HN 0.769 nan 8.210 nan 0.000 0.441 114 D N 4.844 125.276 120.400 0.054 0.000 2.758 114 D HA 0.453 3.308 4.640 -2.975 0.000 0.262 114 D C 0.796 177.120 176.300 0.039 0.000 1.113 114 D CA -0.664 53.384 54.000 0.080 0.000 1.114 114 D CB 0.900 41.780 40.800 0.132 0.000 1.363 114 D HN 0.372 nan 8.370 nan 0.000 0.617 115 A N -0.532 122.336 122.820 0.080 0.000 2.125 115 A HA -0.024 2.511 4.320 -2.975 0.000 0.219 115 A C 1.726 179.090 177.584 -0.366 0.000 1.156 115 A CA 1.795 53.755 52.037 -0.129 0.000 0.671 115 A CB -1.009 17.849 19.000 -0.237 0.000 0.794 115 A HN 0.588 nan 8.150 nan 0.000 0.459 116 S N -1.608 113.836 115.700 -0.426 0.000 2.605 116 S HA 0.247 2.932 4.470 -2.975 0.000 0.217 116 S C 0.316 174.788 174.600 -0.213 0.000 0.958 116 S CA -0.002 57.900 58.200 -0.497 0.000 0.919 116 S CB -0.169 62.613 63.200 -0.697 0.000 0.780 116 S HN 0.498 nan 8.310 nan 0.000 0.507 117 K N 1.145 121.478 120.400 -0.111 0.000 2.464 117 K HA 0.529 3.065 4.320 -2.975 0.000 0.253 117 K C -1.181 175.414 176.600 -0.008 0.000 0.933 117 K CA -0.391 55.888 56.287 -0.014 0.000 0.801 117 K CB 1.992 34.505 32.500 0.023 0.000 1.271 117 K HN 0.283 nan 8.250 nan 0.000 0.430 118 S N 3.246 118.985 115.700 0.065 0.000 2.627 118 S HA 0.689 3.374 4.470 -2.975 0.000 0.283 118 S C -0.827 173.849 174.600 0.127 0.000 1.127 118 S CA -0.942 57.243 58.200 -0.026 0.000 0.863 118 S CB 1.324 64.410 63.200 -0.189 0.000 1.121 118 S HN 0.409 nan 8.310 nan 0.000 0.479 119 I N 1.614 122.181 120.570 -0.005 0.000 2.569 119 I HA 0.426 2.811 4.170 -2.975 0.000 0.290 119 I C -1.358 174.861 176.117 0.169 0.000 1.088 119 I CA -0.564 60.783 61.300 0.080 0.000 1.047 119 I CB 1.645 39.595 38.000 -0.084 0.000 1.237 119 I HN 0.858 nan 8.210 nan 0.000 0.421 120 F N 6.940 127.021 119.950 0.219 0.000 2.411 120 F HA 0.522 3.280 4.527 -2.948 0.000 0.355 120 F C -0.361 175.418 175.800 -0.035 0.000 1.117 120 F CA -0.382 57.728 58.000 0.183 0.000 1.139 120 F CB 1.046 40.167 39.000 0.202 0.000 1.120 120 F HN 0.127 nan 8.300 nan 0.000 0.493 121 V N 8.489 127.941 119.914 -0.770 0.000 2.334 121 V HA 0.348 2.683 4.120 -2.975 0.000 0.281 121 V C -2.156 173.532 176.094 -0.677 0.000 1.016 121 V CA -1.930 60.048 62.300 -0.538 0.000 0.832 121 V CB 0.963 32.657 31.823 -0.213 0.000 0.999 121 V HN 0.618 nan 8.190 nan 0.000 0.439 122 P HA 0.149 nan 4.420 nan 0.000 0.271 122 P C -0.110 177.113 177.300 -0.128 0.000 1.218 122 P CA -0.551 62.437 63.100 -0.186 0.000 0.780 122 P CB 0.604 32.318 31.700 0.023 0.000 0.901 123 R N 1.728 122.185 120.500 -0.072 0.000 2.504 123 R HA 0.188 2.743 4.340 -2.975 0.000 0.291 123 R C 1.075 177.335 176.300 -0.066 0.000 0.974 123 R CA 1.499 57.552 56.100 -0.079 0.000 1.077 123 R CB -1.093 29.187 30.300 -0.034 0.000 0.926 123 R HN 0.859 nan 8.270 nan 0.000 0.407 124 G N 2.319 111.062 108.800 -0.095 0.000 2.201 124 G HA2 -0.227 1.948 3.960 -2.975 0.000 0.212 124 G HA3 -0.227 1.948 3.960 -2.975 0.000 0.212 124 G C -0.419 174.462 174.900 -0.031 0.000 0.994 124 G CA -0.071 44.997 45.100 -0.054 0.000 0.644 124 G HN 0.547 nan 8.290 nan 0.000 0.508 125 V N 1.832 121.724 119.914 -0.037 0.000 2.370 125 V HA 0.762 3.097 4.120 -2.975 0.000 0.283 125 V C 0.839 176.957 176.094 0.041 0.000 1.023 125 V CA -0.350 61.954 62.300 0.007 0.000 0.857 125 V CB 1.272 33.098 31.823 0.006 0.000 0.985 125 V HN 1.081 nan 8.190 nan 0.000 0.443 126 A N 4.392 127.243 122.820 0.052 0.000 2.450 126 A HA 0.441 2.976 4.320 -2.975 0.000 0.255 126 A C 0.114 177.782 177.584 0.139 0.000 1.096 126 A CA 0.013 52.084 52.037 0.056 0.000 0.778 126 A CB -0.125 18.893 19.000 0.029 0.000 1.031 126 A HN 0.876 nan 8.150 nan 0.000 0.494 127 N N 0.606 119.370 118.700 0.106 0.000 2.405 127 N HA 0.699 3.654 4.740 -2.975 0.000 0.299 127 N C -0.202 175.245 175.510 -0.105 0.000 1.075 127 N CA 0.563 53.664 53.050 0.085 0.000 0.884 127 N CB 1.690 40.297 38.487 0.200 0.000 1.194 127 N HN 0.908 nan 8.380 nan 0.000 0.491 128 G N 0.614 109.284 108.800 -0.217 0.000 2.623 128 G HA2 0.623 2.798 3.960 -2.975 0.000 0.290 128 G HA3 0.623 2.798 3.960 -2.975 0.000 0.290 128 G C -1.866 173.001 174.900 -0.055 0.000 1.437 128 G CA -0.774 44.225 45.100 -0.169 0.000 0.798 128 G HN 0.602 nan 8.290 nan 0.000 0.488 129 F N -1.738 118.090 119.950 -0.202 0.000 2.693 129 F HA 0.831 3.564 4.527 -2.989 0.000 0.309 129 F C -1.142 174.559 175.800 -0.166 0.000 1.129 129 F CA -1.215 56.699 58.000 -0.143 0.000 0.948 129 F CB 2.046 40.899 39.000 -0.245 0.000 1.315 129 F HN 0.654 nan 8.300 nan 0.000 0.447 130 Q N 2.133 121.997 119.800 0.106 0.000 2.340 130 Q HA 0.670 3.225 4.340 -2.975 0.000 0.268 130 Q C -1.760 174.289 176.000 0.081 0.000 1.031 130 Q CA -1.084 54.677 55.803 -0.071 0.000 0.804 130 Q CB 2.596 31.304 28.738 -0.050 0.000 1.286 130 Q HN 0.792 nan 8.270 nan 0.000 0.448 131 V N 6.224 126.148 119.914 0.016 0.000 2.470 131 V HA 0.041 2.376 4.120 -2.975 0.000 0.276 131 V C 0.969 177.051 176.094 -0.020 0.000 1.040 131 V CA 0.319 62.641 62.300 0.036 0.000 1.008 131 V CB 0.706 32.518 31.823 -0.018 0.000 0.990 131 V HN 0.885 nan 8.190 nan 0.000 0.477 132 L N 3.359 124.582 121.223 -0.001 0.000 2.357 132 L HA 0.099 2.654 4.340 -2.975 0.000 0.211 132 L C 1.475 178.322 176.870 -0.038 0.000 1.075 132 L CA 0.377 55.207 54.840 -0.017 0.000 0.830 132 L CB -0.032 42.029 42.059 0.004 0.000 0.996 132 L HN 0.790 nan 8.230 nan 0.000 0.467 133 S N -1.231 114.448 115.700 -0.036 0.000 2.681 133 S HA 0.140 2.825 4.470 -2.975 0.000 0.270 133 S C 0.545 175.076 174.600 -0.116 0.000 1.209 133 S CA -0.706 57.468 58.200 -0.043 0.000 0.988 133 S CB 1.102 64.304 63.200 0.003 0.000 1.006 133 S HN 0.001 nan 8.310 nan 0.000 0.558 134 D N 0.145 120.473 120.400 -0.120 0.000 2.104 134 D HA 0.113 2.968 4.640 -2.975 0.000 0.194 134 D C -0.145 175.736 176.300 -0.697 0.000 0.994 134 D CA 1.585 55.392 54.000 -0.321 0.000 0.830 134 D CB -0.218 40.500 40.800 -0.136 0.000 0.959 134 D HN 0.504 nan 8.370 nan 0.000 0.452 135 F N -1.930 117.964 119.950 -0.093 0.000 2.643 135 F HA 0.532 3.271 4.527 -2.981 0.000 0.314 135 F C -0.426 175.253 175.800 -0.202 0.000 1.096 135 F CA -1.139 56.714 58.000 -0.246 0.000 0.953 135 F CB 2.170 41.000 39.000 -0.284 0.000 1.345 135 F HN -0.399 nan 8.300 nan 0.000 0.468 136 V N 0.912 120.742 119.914 -0.140 0.000 2.969 136 V HA 0.847 3.182 4.120 -2.975 0.000 0.304 136 V C -1.624 174.493 176.094 0.038 0.000 1.192 136 V CA -0.630 61.670 62.300 0.001 0.000 0.962 136 V CB 1.937 33.780 31.823 0.033 0.000 1.045 136 V HN 1.037 nan 8.190 nan 0.000 0.428 137 A N 5.388 128.363 122.820 0.260 0.000 2.271 137 A HA 0.762 3.297 4.320 -2.975 0.000 0.317 137 A C -1.458 176.283 177.584 0.262 0.000 1.245 137 A CA -0.353 51.904 52.037 0.366 0.000 0.857 137 A CB 0.571 19.802 19.000 0.385 0.000 1.175 137 A HN 1.236 nan 8.150 nan 0.000 0.512 138 Y N 2.618 122.972 120.300 0.089 0.000 2.328 138 Y HA 0.557 3.164 4.550 -3.239 0.000 0.333 138 Y C 0.097 176.089 175.900 0.152 0.000 0.958 138 Y CA -0.156 57.940 58.100 -0.007 0.000 1.167 138 Y CB 1.558 39.864 38.460 -0.256 0.000 1.151 138 Y HN 0.612 nan 8.280 nan 0.000 0.470 139 S N 6.800 122.497 115.700 -0.005 0.000 2.502 139 S HA 0.695 3.380 4.470 -2.975 0.000 0.304 139 S C -1.603 173.054 174.600 0.094 0.000 1.097 139 S CA -0.363 57.892 58.200 0.092 0.000 1.045 139 S CB 0.398 63.629 63.200 0.051 0.000 1.019 139 S HN 0.696 nan 8.310 nan 0.000 0.481 140 Y N 1.995 122.270 120.300 -0.041 0.000 2.562 140 Y HA 0.760 5.552 4.550 0.404 0.000 0.345 140 Y C -1.600 174.347 175.900 0.079 0.000 1.045 140 Y CA -1.498 56.591 58.100 -0.019 0.000 1.028 140 Y CB 0.985 39.436 38.460 -0.016 0.000 1.297 140 Y HN 0.430 nan 8.280 nan 0.000 0.463 141 L N 4.389 125.741 121.223 0.215 0.000 2.307 141 L HA 0.826 3.381 4.340 -2.975 0.000 0.284 141 L C -0.378 176.699 176.870 0.346 0.000 1.023 141 L CA -1.246 53.700 54.840 0.177 0.000 0.810 141 L CB 1.774 43.887 42.059 0.091 0.000 1.231 141 L HN 0.744 nan 8.230 nan 0.000 0.423 142 V N -0.083 119.973 119.914 0.237 0.000 3.102 142 V HA 0.613 2.948 4.120 -2.975 0.000 0.312 142 V C -0.514 175.494 176.094 -0.144 0.000 1.135 142 V CA -0.687 61.720 62.300 0.179 0.000 1.022 142 V CB 2.168 34.004 31.823 0.022 0.000 1.056 142 V HN 0.859 nan 8.190 nan 0.000 0.436 143 N N -0.188 118.295 118.700 -0.362 0.000 2.291 143 N HA 0.375 3.330 4.740 -2.975 0.000 0.244 143 N C -0.640 174.536 175.510 -0.557 0.000 1.216 143 N CA -0.142 52.533 53.050 -0.625 0.000 0.879 143 N CB 0.462 38.303 38.487 -1.077 0.000 1.167 143 N HN 0.819 nan 8.380 nan 0.000 0.515 144 D N -0.302 119.696 120.400 -0.670 0.000 2.643 144 D HA 0.326 3.181 4.640 -2.975 0.000 0.283 144 D C -1.475 174.203 176.300 -1.037 0.000 1.242 144 D CA -0.459 53.068 54.000 -0.788 0.000 0.863 144 D CB 1.328 41.992 40.800 -0.228 0.000 1.382 144 D HN 0.023 nan 8.370 nan 0.000 0.444 145 Y N 0.356 120.439 120.300 -0.361 0.000 2.331 145 Y HA 0.322 3.085 4.550 -2.977 0.000 0.338 145 Y C -0.012 175.800 175.900 -0.147 0.000 0.976 145 Y CA -1.228 56.705 58.100 -0.279 0.000 1.137 145 Y CB 1.118 39.522 38.460 -0.093 0.000 1.172 145 Y HN 0.302 nan 8.280 nan 0.000 0.478 146 W N 4.036 125.209 121.300 -0.211 0.000 2.181 146 W HA 0.502 3.390 4.660 -2.954 0.000 0.335 146 W C -0.803 175.871 176.519 0.257 0.000 1.310 146 W CA -0.142 57.306 57.345 0.173 0.000 1.226 146 W CB 0.588 30.175 29.460 0.212 0.000 1.155 146 W HN 0.536 nan 8.180 nan 0.000 0.565 147 A N 6.460 129.121 122.820 -0.265 0.000 2.427 147 A HA 0.354 2.889 4.320 -2.975 0.000 0.298 147 A C -0.093 176.853 177.584 -1.064 0.000 1.036 147 A CA -0.756 50.990 52.037 -0.486 0.000 0.701 147 A CB 1.466 20.376 19.000 -0.149 0.000 1.250 147 A HN 0.928 nan 8.150 nan 0.000 0.412 148 L N 1.699 122.278 121.223 -1.072 0.000 2.021 148 L HA -0.181 2.374 4.340 -2.975 0.000 0.215 148 L C 1.928 178.554 176.870 -0.406 0.000 1.074 148 L CA 2.693 57.107 54.840 -0.711 0.000 0.760 148 L CB -0.310 41.621 42.059 -0.214 0.000 0.889 148 L HN 0.880 nan 8.230 nan 0.000 0.433 149 E N -0.794 119.231 120.200 -0.293 0.000 2.338 149 E HA -0.116 2.450 4.350 -2.975 0.000 0.197 149 E C 1.960 178.411 176.600 -0.249 0.000 1.007 149 E CA 0.851 57.131 56.400 -0.200 0.000 0.849 149 E CB -0.168 29.456 29.700 -0.127 0.000 0.774 149 E HN 0.516 nan 8.360 nan 0.000 0.506 150 L N -0.030 120.968 121.223 -0.376 0.000 2.567 150 L HA 0.113 2.668 4.340 -2.975 0.000 0.225 150 L C 2.051 178.375 176.870 -0.910 0.000 1.119 150 L CA 0.100 54.654 54.840 -0.476 0.000 0.871 150 L CB -0.022 41.850 42.059 -0.312 0.000 1.036 150 L HN 0.018 nan 8.230 nan 0.000 0.459 151 K N 1.145 121.073 120.400 -0.787 0.000 2.113 151 K HA -0.186 2.349 4.320 -2.975 0.000 0.208 151 K C -0.567 175.892 176.600 -0.234 0.000 1.047 151 K CA 1.583 57.517 56.287 -0.589 0.000 0.928 151 K CB -0.618 31.835 32.500 -0.079 0.000 0.716 151 K HN 0.195 nan 8.250 nan 0.000 0.446 152 P HA -0.208 nan 4.420 nan 0.000 0.221 152 P C 0.601 177.877 177.300 -0.039 0.000 1.145 152 P CA 1.187 64.265 63.100 -0.036 0.000 0.795 152 P CB 0.009 31.680 31.700 -0.050 0.000 0.775 153 K N -1.344 118.962 120.400 -0.156 0.000 2.365 153 K HA -0.050 2.485 4.320 -2.975 0.000 0.197 153 K C 0.032 176.659 176.600 0.045 0.000 1.042 153 K CA 0.382 56.630 56.287 -0.066 0.000 0.987 153 K CB -0.063 32.391 32.500 -0.076 0.000 0.779 153 K HN 0.033 nan 8.250 nan 0.000 0.484 154 Y N 0.948 121.212 120.300 -0.061 0.000 2.307 154 Y HA 0.392 3.166 4.550 -2.960 0.000 0.324 154 Y C 0.470 176.088 175.900 -0.470 0.000 1.238 154 Y CA -1.963 55.953 58.100 -0.306 0.000 1.280 154 Y CB 0.731 38.939 38.460 -0.420 0.000 1.248 154 Y HN 0.004 nan 8.280 nan 0.000 0.508 155 A N 3.306 125.867 122.820 -0.432 0.000 2.301 155 A HA 0.729 3.264 4.320 -2.975 0.000 0.298 155 A C -1.233 175.942 177.584 -0.682 0.000 1.185 155 A CA -0.240 51.578 52.037 -0.365 0.000 0.830 155 A CB -0.357 18.533 19.000 -0.183 0.000 1.112 155 A HN 0.570 nan 8.150 nan 0.000 0.508 156 F N 0.801 120.717 119.950 -0.056 0.000 2.599 156 F HA 0.607 3.341 4.527 -2.988 0.000 0.311 156 F C 0.005 175.780 175.800 -0.041 0.000 1.076 156 F CA -0.809 57.093 58.000 -0.165 0.000 0.937 156 F CB 2.600 41.191 39.000 -0.681 0.000 1.282 156 F HN 0.560 nan 8.300 nan 0.000 0.460 157 V N -0.480 119.561 119.914 0.211 0.000 2.841 157 V HA 0.525 2.860 4.120 -2.975 0.000 0.310 157 V C -0.872 175.365 176.094 0.238 0.000 1.090 157 V CA -0.908 61.510 62.300 0.195 0.000 0.930 157 V CB 1.748 33.631 31.823 0.099 0.000 1.014 157 V HN 0.834 nan 8.190 nan 0.000 0.425 158 N N 2.506 121.338 118.700 0.219 0.000 2.468 158 N HA 0.057 3.012 4.740 -2.975 0.000 0.265 158 N C 0.975 176.514 175.510 0.048 0.000 1.199 158 N CA 0.567 53.727 53.050 0.183 0.000 0.928 158 N CB 0.869 39.450 38.487 0.157 0.000 1.059 158 N HN 1.048 nan 8.380 nan 0.000 0.467 159 Y N 3.003 123.343 120.300 0.067 0.000 2.315 159 Y HA -0.063 2.703 4.550 -2.972 0.000 0.288 159 Y C 1.471 177.451 175.900 0.134 0.000 1.154 159 Y CA 1.344 59.504 58.100 0.100 0.000 1.229 159 Y CB -0.165 38.200 38.460 -0.157 0.000 0.980 159 Y HN 0.474 nan 8.280 nan 0.000 0.540 160 A N 0.051 122.365 122.820 -0.843 0.000 2.423 160 A HA 0.096 2.631 4.320 -2.975 0.000 0.246 160 A C 0.105 177.381 177.584 -0.514 0.000 1.278 160 A CA 0.018 51.637 52.037 -0.697 0.000 0.903 160 A CB -0.446 17.976 19.000 -0.962 0.000 0.997 160 A HN 0.402 nan 8.150 nan 0.000 0.510 161 D N 1.582 121.572 120.400 -0.683 0.000 2.389 161 D HA 0.068 2.923 4.640 -2.975 0.000 0.263 161 D C -1.246 174.780 176.300 -0.455 0.000 1.255 161 D CA -1.572 51.813 54.000 -1.025 0.000 0.914 161 D CB 1.118 41.313 40.800 -1.009 0.000 1.116 161 D HN 0.169 nan 8.370 nan 0.000 0.502 162 P HA -0.110 nan 4.420 nan 0.000 0.230 162 P C 1.063 178.297 177.300 -0.110 0.000 1.158 162 P CA 0.530 63.547 63.100 -0.137 0.000 0.769 162 P CB 0.100 31.767 31.700 -0.056 0.000 0.807 163 S N -0.822 114.805 115.700 -0.122 0.000 2.489 163 S HA 0.001 2.686 4.470 -2.975 0.000 0.228 163 S C 0.994 175.538 174.600 -0.093 0.000 0.995 163 S CA -0.105 58.051 58.200 -0.073 0.000 0.934 163 S CB -1.188 61.995 63.200 -0.028 0.000 0.771 163 S HN 0.047 nan 8.310 nan 0.000 0.522 164 L N 2.368 123.509 121.223 -0.136 0.000 2.416 164 L HA 0.250 2.805 4.340 -2.975 0.000 0.272 164 L C 0.484 177.275 176.870 -0.132 0.000 1.161 164 L CA -0.312 54.445 54.840 -0.138 0.000 0.845 164 L CB 0.194 42.159 42.059 -0.157 0.000 1.119 164 L HN 0.109 nan 8.230 nan 0.000 0.464 165 D N 4.771 125.097 120.400 -0.124 0.000 2.801 165 D HA 0.271 3.126 4.640 -2.975 0.000 0.232 165 D C -0.388 175.818 176.300 -0.157 0.000 1.128 165 D CA -0.024 53.907 54.000 -0.114 0.000 1.003 165 D CB -0.305 40.447 40.800 -0.080 0.000 1.110 165 D HN 0.374 nan 8.370 nan 0.000 0.477 166 I N -2.463 117.978 120.570 -0.215 0.000 3.074 166 I HA 0.668 3.053 4.170 -2.975 0.000 0.310 166 I C -1.067 174.849 176.117 -0.335 0.000 1.153 166 I CA -1.280 59.817 61.300 -0.338 0.000 0.993 166 I CB 2.241 39.922 38.000 -0.532 0.000 1.237 166 I HN -0.348 nan 8.210 nan 0.000 0.443 167 K N 3.250 123.416 120.400 -0.390 0.000 2.578 167 K HA 0.468 3.003 4.320 -2.975 0.000 0.250 167 K C -1.895 174.525 176.600 -0.300 0.000 0.955 167 K CA -0.160 55.968 56.287 -0.265 0.000 0.825 167 K CB 1.267 33.683 32.500 -0.141 0.000 1.151 167 K HN 0.637 nan 8.250 nan 0.000 0.432 168 W N 1.877 123.136 121.300 -0.068 0.000 2.129 168 W HA 0.135 3.000 4.660 -2.992 0.000 0.349 168 W C 1.740 178.221 176.519 -0.064 0.000 1.279 168 W CA -0.277 57.025 57.345 -0.072 0.000 1.306 168 W CB 0.638 30.068 29.460 -0.050 0.000 1.140 168 W HN 0.692 nan 8.180 nan 0.000 0.613 169 E N 1.100 121.438 120.200 0.229 0.000 2.047 169 E HA -0.207 2.358 4.350 -2.975 0.000 0.191 169 E C 0.006 176.648 176.600 0.070 0.000 0.987 169 E CA 1.566 58.024 56.400 0.096 0.000 0.799 169 E CB -0.085 29.654 29.700 0.066 0.000 0.752 169 E HN 0.458 nan 8.360 nan 0.000 0.449 170 N N -0.575 118.168 118.700 0.071 0.000 2.751 170 N HA 0.076 3.031 4.740 -2.975 0.000 0.238 170 N C -0.088 175.429 175.510 0.011 0.000 1.351 170 N CA -0.153 52.911 53.050 0.024 0.000 0.751 170 N CB 0.193 38.670 38.487 -0.017 0.000 1.342 170 N HN 0.080 nan 8.380 nan 0.000 0.540 171 L N 1.905 123.167 121.223 0.064 0.000 2.046 171 L HA 0.004 2.559 4.340 -2.975 0.000 0.208 171 L C 2.020 178.900 176.870 0.018 0.000 1.077 171 L CA 1.957 56.833 54.840 0.060 0.000 0.747 171 L CB -0.234 41.902 42.059 0.129 0.000 0.896 171 L HN 0.574 nan 8.230 nan 0.000 0.432 172 E N -0.526 119.680 120.200 0.011 0.000 2.110 172 E HA -0.217 2.348 4.350 -2.975 0.000 0.193 172 E C 1.270 177.855 176.600 -0.025 0.000 0.988 172 E CA 1.372 57.771 56.400 -0.002 0.000 0.804 172 E CB 0.077 29.775 29.700 -0.003 0.000 0.745 172 E HN 0.639 nan 8.360 nan 0.000 0.458 173 E N -0.293 119.881 120.200 -0.044 0.000 2.465 173 E HA 0.192 2.757 4.350 -2.975 0.000 0.195 173 E C -0.427 176.106 176.600 -0.112 0.000 1.028 173 E CA -0.408 55.951 56.400 -0.068 0.000 0.899 173 E CB 0.977 30.639 29.700 -0.064 0.000 1.032 173 E HN 0.110 nan 8.360 nan 0.000 0.468 174 A N 2.036 124.772 122.820 -0.139 0.000 2.520 174 A HA 0.029 2.564 4.320 -2.975 0.000 0.245 174 A C 0.122 177.555 177.584 -0.251 0.000 1.072 174 A CA 0.178 52.064 52.037 -0.251 0.000 0.761 174 A CB 0.150 18.931 19.000 -0.365 0.000 1.004 174 A HN 0.094 nan 8.150 nan 0.000 0.499 175 E N 2.193 122.223 120.200 -0.283 0.000 2.092 175 E HA 0.531 3.096 4.350 -2.975 0.000 0.271 175 E C -0.942 175.469 176.600 -0.316 0.000 0.919 175 E CA -0.206 56.048 56.400 -0.243 0.000 0.760 175 E CB 0.952 30.539 29.700 -0.189 0.000 1.106 175 E HN 0.381 nan 8.360 nan 0.000 0.408 176 V N 3.126 122.860 119.914 -0.300 0.000 3.074 176 V HA 0.508 2.843 4.120 -2.975 0.000 0.314 176 V C -0.019 175.945 176.094 -0.216 0.000 1.117 176 V CA -0.786 61.303 62.300 -0.351 0.000 1.014 176 V CB 2.039 33.554 31.823 -0.512 0.000 1.057 176 V HN 0.825 nan 8.190 nan 0.000 0.438 177 S N 0.595 116.178 115.700 -0.194 0.000 2.593 177 S HA 0.228 2.913 4.470 -2.975 0.000 0.269 177 S C 0.810 175.337 174.600 -0.122 0.000 1.334 177 S CA -0.244 57.879 58.200 -0.128 0.000 1.015 177 S CB 0.781 63.922 63.200 -0.097 0.000 0.912 177 S HN 0.743 nan 8.310 nan 0.000 0.541 178 E N 1.224 121.367 120.200 -0.096 0.000 2.097 178 E HA -0.215 2.350 4.350 -2.975 0.000 0.196 178 E C 2.346 178.858 176.600 -0.147 0.000 1.000 178 E CA 1.424 57.768 56.400 -0.094 0.000 0.804 178 E CB -0.519 29.140 29.700 -0.068 0.000 0.740 178 E HN 0.832 nan 8.360 nan 0.000 0.454 179 A N 1.769 124.478 122.820 -0.185 0.000 1.883 179 A HA -0.221 2.314 4.320 -2.975 0.000 0.217 179 A C 1.765 178.973 177.584 -0.627 0.000 1.186 179 A CA 1.840 53.668 52.037 -0.349 0.000 0.624 179 A CB -0.387 18.449 19.000 -0.273 0.000 0.822 179 A HN 0.095 nan 8.150 nan 0.000 0.444 180 D N -0.430 119.757 120.400 -0.355 0.000 2.264 180 D HA -0.075 2.780 4.640 -2.975 0.000 0.208 180 D C 1.824 178.100 176.300 -0.040 0.000 0.966 180 D CA 0.940 54.820 54.000 -0.200 0.000 0.864 180 D CB -0.294 40.467 40.800 -0.065 0.000 0.933 180 D HN 0.650 nan 8.370 nan 0.000 0.499 181 E N 0.118 120.282 120.200 -0.060 0.000 2.204 181 E HA -0.046 2.519 4.350 -2.975 0.000 0.194 181 E C 1.051 177.656 176.600 0.009 0.000 0.989 181 E CA 0.526 56.957 56.400 0.052 0.000 0.824 181 E CB 0.130 29.834 29.700 0.007 0.000 0.756 181 E HN 0.246 nan 8.360 nan 0.000 0.477 182 N N 0.012 118.642 118.700 -0.117 0.000 2.203 182 N HA 0.005 2.960 4.740 -2.975 0.000 0.207 182 N C -0.253 175.249 175.510 -0.012 0.000 1.130 182 N CA 0.047 53.053 53.050 -0.074 0.000 0.861 182 N CB 0.489 38.919 38.487 -0.096 0.000 1.005 182 N HN 0.137 nan 8.380 nan 0.000 0.507 183 H N 1.884 121.004 119.070 0.084 0.000 2.771 183 H HA 0.144 2.914 4.556 -2.977 0.000 0.364 183 H C -1.768 173.677 175.328 0.196 0.000 1.133 183 H CA -1.020 55.104 56.048 0.127 0.000 1.423 183 H CB 0.057 29.921 29.762 0.171 0.000 1.425 183 H HN 0.116 nan 8.280 nan 0.000 0.606 184 P HA 0.032 nan 4.420 nan 0.000 0.274 184 P C -0.099 177.450 177.300 0.415 0.000 1.237 184 P CA -0.222 63.058 63.100 0.299 0.000 0.793 184 P CB 0.523 32.359 31.700 0.226 0.000 0.977 185 F N 0.664 120.664 119.950 0.083 0.000 2.440 185 F HA 0.028 2.770 4.527 -2.974 0.000 0.323 185 F C 2.036 177.887 175.800 0.084 0.000 1.192 185 F CA -0.422 57.617 58.000 0.066 0.000 1.252 185 F CB -0.655 38.368 39.000 0.039 0.000 1.214 185 F HN 0.157 nan 8.300 nan 0.000 0.578 186 L N 2.296 123.638 121.223 0.197 0.000 2.127 186 L HA -0.226 2.329 4.340 -2.975 0.000 0.211 186 L C 2.379 179.385 176.870 0.227 0.000 1.089 186 L CA 1.855 56.793 54.840 0.164 0.000 0.757 186 L CB -0.868 41.224 42.059 0.055 0.000 0.899 186 L HN 0.707 nan 8.230 nan 0.000 0.434 187 K N -2.043 118.489 120.400 0.219 0.000 2.280 187 K HA -0.141 2.394 4.320 -2.975 0.000 0.202 187 K C 0.701 177.390 176.600 0.148 0.000 1.047 187 K CA 1.647 58.042 56.287 0.180 0.000 0.942 187 K CB -0.305 32.289 32.500 0.157 0.000 0.739 187 K HN 0.284 nan 8.250 nan 0.000 0.457 188 D N 1.085 121.583 120.400 0.163 0.000 2.402 188 D HA 0.095 2.950 4.640 -2.975 0.000 0.216 188 D C -0.691 175.689 176.300 0.133 0.000 1.128 188 D CA 0.028 54.104 54.000 0.125 0.000 0.833 188 D CB 0.856 41.724 40.800 0.113 0.000 0.971 188 D HN -0.033 nan 8.370 nan 0.000 0.503 189 V N 1.571 121.586 119.914 0.169 0.000 2.347 189 V HA 0.131 2.466 4.120 -2.975 0.000 0.280 189 V C 0.433 176.611 176.094 0.139 0.000 1.021 189 V CA -1.038 61.366 62.300 0.174 0.000 0.847 189 V CB 2.011 33.968 31.823 0.224 0.000 0.990 189 V HN -0.126 nan 8.190 nan 0.000 0.444 190 K N 6.534 126.973 120.400 0.064 0.000 2.383 190 K HA 0.271 2.806 4.320 -2.975 0.000 0.286 190 K C -2.336 174.242 176.600 -0.037 0.000 1.051 190 K CA -1.349 54.927 56.287 -0.018 0.000 0.974 190 K CB 0.726 33.217 32.500 -0.015 0.000 0.968 190 K HN 0.376 nan 8.250 nan 0.000 0.475 191 P HA -0.065 nan 4.420 nan 0.000 0.264 191 P C -0.854 176.412 177.300 -0.057 0.000 1.183 191 P CA 0.190 63.155 63.100 -0.224 0.000 0.763 191 P CB 0.394 31.718 31.700 -0.626 0.000 0.807 192 L N 4.082 125.325 121.223 0.033 0.000 2.313 192 L HA 0.242 2.797 4.340 -2.975 0.000 0.282 192 L C 1.255 178.127 176.870 0.005 0.000 1.092 192 L CA -0.166 54.683 54.840 0.016 0.000 0.831 192 L CB 0.151 42.224 42.059 0.023 0.000 1.159 192 L HN 0.276 nan 8.230 nan 0.000 0.442 193 R N 2.991 123.486 120.500 -0.008 0.000 2.539 193 R HA 0.165 2.720 4.340 -2.975 0.000 0.275 193 R C 0.025 176.326 176.300 0.001 0.000 1.077 193 R CA -0.982 55.113 56.100 -0.008 0.000 1.097 193 R CB 0.503 30.795 30.300 -0.012 0.000 1.018 193 R HN 0.345 nan 8.270 nan 0.000 0.483 194 K N 3.471 123.873 120.400 0.004 0.000 2.149 194 K HA -0.218 2.317 4.320 -2.975 0.000 0.244 194 K C -0.406 176.199 176.600 0.008 0.000 1.369 194 K CA 1.071 57.363 56.287 0.008 0.000 1.368 194 K CB -0.589 31.916 32.500 0.008 0.000 0.757 194 K HN 0.690 nan 8.250 nan 0.000 0.494 195 E N 2.113 122.318 120.200 0.008 0.000 2.106 195 E HA -0.300 2.265 4.350 -2.975 0.000 0.175 195 E C -0.176 176.429 176.600 0.008 0.000 1.448 195 E CA 0.700 57.104 56.400 0.007 0.000 0.672 195 E CB -0.722 28.986 29.700 0.012 0.000 1.057 195 E HN 0.582 nan 8.360 nan 0.000 0.321 196 D N -1.552 118.851 120.400 0.005 0.000 2.808 196 D HA -0.262 2.593 4.640 -2.975 0.000 0.195 196 D C 0.717 177.020 176.300 0.006 0.000 1.057 196 D CA 1.652 55.655 54.000 0.005 0.000 1.026 196 D CB -0.669 40.137 40.800 0.010 0.000 1.115 196 D HN 0.512 nan 8.370 nan 0.000 0.421 197 L N 0.000 121.227 121.223 0.007 0.000 2.949 197 L HA 0.000 2.555 4.340 -2.975 0.000 0.249 197 L CA 0.000 54.844 54.840 0.007 0.000 0.813 197 L CB 0.000 42.061 42.059 0.003 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502