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 1vf7_1_C DATA FIRST_RESID 24 DATA SEQUENCE TVTLNTELPG RTNAFRIAEV RPQVNGIILK RLFKEGSDVK AGQQLYQIDP DATA SEQUENCE ATYEADYQSA QANLASTQEQ AQRYKLLVAD QAVSKQQYAD ANAAYLQSKA DATA SEQUENCE AVEQARINLR YTKVLSPISG RIGRSAVTEG ALVTNGQANA MATVQQLDPI DATA SEQUENCE YVDVTQPSTA LLRLRRELAS GQLERAGDNA AKVSLKLEDG SQYPLEGRLE DATA SEQUENCE FSEVSVDEGT GSVTIRAVFP NPNNELLPGM FVHAQLQEGV KQKAIL 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.703 174.700 0.005 0.000 1.109 24 T CA 0.000 62.103 62.100 0.005 0.000 1.349 24 T CB 0.000 68.871 68.868 0.004 0.000 0.612 25 V N 3.032 122.950 119.914 0.006 0.000 2.656 25 V HA 0.640 4.760 4.120 0.000 0.000 0.307 25 V C -0.484 175.616 176.094 0.009 0.000 1.051 25 V CA -0.742 61.563 62.300 0.008 0.000 0.893 25 V CB 1.897 33.725 31.823 0.008 0.000 0.999 25 V HN 0.428 nan 8.190 nan 0.000 0.426 26 T N 5.457 120.017 114.554 0.011 0.000 2.845 26 T HA 0.584 4.934 4.350 0.000 0.000 0.288 26 T C -0.167 174.543 174.700 0.016 0.000 0.980 26 T CA -0.266 61.842 62.100 0.014 0.000 1.071 26 T CB 0.690 69.567 68.868 0.014 0.000 0.941 26 T HN 0.409 nan 8.240 nan 0.000 0.487 27 L N 4.349 125.583 121.223 0.019 0.000 2.270 27 L HA 0.419 4.759 4.340 0.000 0.000 0.286 27 L C 0.251 177.139 176.870 0.030 0.000 1.059 27 L CA -0.635 54.218 54.840 0.023 0.000 0.839 27 L CB 0.034 42.106 42.059 0.022 0.000 1.221 27 L HN 0.471 nan 8.230 nan 0.000 0.431 28 N N 1.678 120.396 118.700 0.030 0.000 2.399 28 N HA 0.321 5.062 4.740 0.000 0.000 0.280 28 N C -0.630 174.907 175.510 0.044 0.000 1.008 28 N CA -0.353 52.720 53.050 0.039 0.000 0.894 28 N CB 2.387 40.894 38.487 0.033 0.000 1.273 28 N HN 0.332 nan 8.380 nan 0.000 0.486 29 T N 1.789 116.378 114.554 0.059 0.000 2.771 29 T HA 0.241 4.591 4.350 0.000 0.000 0.291 29 T C -0.022 174.727 174.700 0.082 0.000 0.954 29 T CA -0.251 61.889 62.100 0.068 0.000 1.045 29 T CB 0.989 69.903 68.868 0.077 0.000 0.917 29 T HN 0.242 nan 8.240 nan 0.000 0.484 30 E N 3.136 123.386 120.200 0.083 0.000 2.158 30 E HA 0.406 4.756 4.350 0.000 0.000 0.271 30 E C -0.915 175.786 176.600 0.170 0.000 0.911 30 E CA -0.551 55.919 56.400 0.116 0.000 0.767 30 E CB 1.717 31.453 29.700 0.060 0.000 1.120 30 E HN 0.442 nan 8.360 nan 0.000 0.405 31 L N 5.492 126.836 121.223 0.201 0.000 2.342 31 L HA 0.367 4.707 4.340 0.000 0.000 0.276 31 L C -2.285 174.652 176.870 0.112 0.000 0.997 31 L CA -2.188 52.746 54.840 0.157 0.000 0.838 31 L CB 1.641 43.766 42.059 0.110 0.000 1.224 31 L HN 0.243 nan 8.230 nan 0.000 0.416 32 P HA 0.224 nan 4.420 nan 0.000 0.271 32 P C -0.284 176.943 177.300 -0.122 0.000 1.220 32 P CA 0.217 63.169 63.100 -0.248 0.000 0.768 32 P CB 1.825 33.459 31.700 -0.109 0.000 0.848 33 G N 2.954 111.658 108.800 -0.159 0.000 2.749 33 G HA2 0.601 4.562 3.960 0.000 0.000 0.300 33 G HA3 0.601 4.562 3.960 0.000 0.000 0.300 33 G C -1.288 173.528 174.900 -0.141 0.000 1.352 33 G CA -0.742 44.299 45.100 -0.098 0.000 0.789 33 G HN 0.351 nan 8.290 nan 0.000 0.509 34 R N 0.686 121.094 120.500 -0.153 0.000 2.599 34 R HA 0.490 4.830 4.340 0.000 0.000 0.295 34 R C -0.120 176.098 176.300 -0.138 0.000 0.963 34 R CA -0.619 55.342 56.100 -0.231 0.000 0.883 34 R CB 1.074 31.193 30.300 -0.302 0.000 1.171 34 R HN 0.825 nan 8.270 nan 0.000 0.450 35 T N 0.525 114.993 114.554 -0.144 0.000 2.946 35 T HA 0.215 4.565 4.350 0.000 0.000 0.311 35 T C 0.200 174.872 174.700 -0.048 0.000 1.063 35 T CA -0.364 61.688 62.100 -0.079 0.000 1.139 35 T CB 0.391 69.191 68.868 -0.113 0.000 0.994 35 T HN 0.401 nan 8.240 nan 0.000 0.547 36 N N 0.080 118.801 118.700 0.035 0.000 2.331 36 N HA 0.527 5.267 4.740 0.000 0.000 0.280 36 N C -0.689 174.888 175.510 0.111 0.000 1.155 36 N CA -0.626 52.464 53.050 0.067 0.000 0.822 36 N CB 2.161 40.713 38.487 0.108 0.000 1.619 36 N HN 0.987 nan 8.380 nan 0.000 0.476 37 A N 0.756 123.623 122.820 0.079 0.000 2.483 37 A HA 0.104 4.424 4.320 0.000 0.000 0.238 37 A C 0.910 178.561 177.584 0.112 0.000 1.070 37 A CA 0.035 52.115 52.037 0.072 0.000 0.770 37 A CB -0.178 18.846 19.000 0.041 0.000 1.008 37 A HN 0.697 nan 8.150 nan 0.000 0.497 38 F N 1.101 120.938 119.950 -0.188 0.000 2.146 38 F HA 0.076 4.603 4.527 0.001 0.000 0.298 38 F C 1.285 177.020 175.800 -0.108 0.000 1.096 38 F CA 1.757 59.509 58.000 -0.414 0.000 1.275 38 F CB 0.092 38.825 39.000 -0.446 0.000 1.008 38 F HN 0.600 nan 8.300 nan 0.000 0.480 39 R N -0.131 120.381 120.500 0.019 0.000 2.604 39 R HA 0.509 4.849 4.340 0.000 0.000 0.270 39 R C -1.732 174.574 176.300 0.009 0.000 1.052 39 R CA -0.585 55.505 56.100 -0.017 0.000 0.902 39 R CB 1.914 32.211 30.300 -0.005 0.000 1.233 39 R HN -0.038 nan 8.270 nan 0.000 0.455 40 I N 2.062 122.630 120.570 -0.004 0.000 2.545 40 I HA 0.637 4.807 4.170 0.000 0.000 0.292 40 I C -0.618 175.491 176.117 -0.013 0.000 1.040 40 I CA -0.883 60.414 61.300 -0.006 0.000 1.068 40 I CB 2.175 40.173 38.000 -0.003 0.000 1.251 40 I HN 0.645 nan 8.210 nan 0.000 0.424 41 A N 5.094 127.904 122.820 -0.017 0.000 2.393 41 A HA 0.663 4.983 4.320 0.000 0.000 0.306 41 A C -0.885 176.687 177.584 -0.021 0.000 1.050 41 A CA -0.607 51.418 52.037 -0.019 0.000 0.724 41 A CB 1.393 20.380 19.000 -0.021 0.000 1.248 41 A HN 0.740 nan 8.150 nan 0.000 0.424 42 E N 0.402 120.591 120.200 -0.018 0.000 2.283 42 E HA 0.519 4.869 4.350 0.000 0.000 0.271 42 E C -0.998 175.595 176.600 -0.013 0.000 1.031 42 E CA -0.687 55.704 56.400 -0.015 0.000 0.868 42 E CB 1.976 31.666 29.700 -0.017 0.000 1.094 42 E HN 0.365 nan 8.360 nan 0.000 0.401 43 V N 3.237 123.152 119.914 0.001 0.000 2.384 43 V HA 0.451 4.571 4.120 0.000 0.000 0.287 43 V C -0.132 175.955 176.094 -0.012 0.000 1.020 43 V CA -0.586 61.725 62.300 0.019 0.000 0.850 43 V CB 1.101 32.977 31.823 0.089 0.000 0.987 43 V HN 0.593 nan 8.190 nan 0.000 0.436 44 R N 4.911 125.384 120.500 -0.045 0.000 2.771 44 R HA 0.589 4.929 4.340 0.000 0.000 0.274 44 R C -2.913 173.315 176.300 -0.120 0.000 0.987 44 R CA -1.660 54.388 56.100 -0.087 0.000 0.908 44 R CB 3.104 33.355 30.300 -0.083 0.000 1.213 44 R HN 0.458 nan 8.270 nan 0.000 0.468 45 P HA 0.198 nan 4.420 nan 0.000 0.286 45 P C -0.911 176.260 177.300 -0.215 0.000 1.261 45 P CA -0.420 62.583 63.100 -0.161 0.000 0.821 45 P CB 1.329 32.943 31.700 -0.143 0.000 1.013 46 Q N 0.257 119.865 119.800 -0.320 0.000 2.159 46 Q HA 0.266 4.606 4.340 0.000 0.000 0.217 46 Q C 0.086 175.888 176.000 -0.331 0.000 0.818 46 Q CA -0.172 55.331 55.803 -0.500 0.000 1.008 46 Q CB 0.845 28.874 28.738 -1.182 0.000 1.148 46 Q HN 0.385 nan 8.270 nan 0.000 0.491 47 V N -2.781 117.031 119.914 -0.171 0.000 3.087 47 V HA 0.518 4.638 4.120 0.000 0.000 0.306 47 V C -0.958 175.136 176.094 0.001 0.000 1.187 47 V CA -1.449 60.805 62.300 -0.077 0.000 0.999 47 V CB 1.903 33.603 31.823 -0.204 0.000 1.049 47 V HN -0.034 nan 8.190 nan 0.000 0.431 48 N N 1.429 120.189 118.700 0.101 0.000 2.520 48 N HA 0.790 5.530 4.740 0.000 0.000 0.273 48 N C 0.401 176.024 175.510 0.188 0.000 1.155 48 N CA 1.046 54.164 53.050 0.113 0.000 0.967 48 N CB 1.502 40.055 38.487 0.110 0.000 1.092 48 N HN 1.435 nan 8.380 nan 0.000 0.457 49 G N 0.319 109.185 108.800 0.110 0.000 2.404 49 G HA2 0.180 4.140 3.960 0.000 0.000 0.253 49 G HA3 0.180 4.140 3.960 0.000 0.000 0.253 49 G C -1.734 173.203 174.900 0.061 0.000 1.253 49 G CA -0.633 44.537 45.100 0.115 0.000 0.917 49 G HN 0.327 nan 8.290 nan 0.000 0.480 50 I N 1.291 121.898 120.570 0.063 0.000 2.474 50 I HA 0.400 4.571 4.170 0.000 0.000 0.294 50 I C -0.028 176.117 176.117 0.048 0.000 1.005 50 I CA -0.837 60.487 61.300 0.040 0.000 1.113 50 I CB 1.587 39.607 38.000 0.034 0.000 1.289 50 I HN 0.295 nan 8.210 nan 0.000 0.436 51 I N 6.385 126.976 120.570 0.034 0.000 2.494 51 I HA -0.046 4.124 4.170 0.000 0.000 0.289 51 I C 1.081 177.240 176.117 0.070 0.000 1.106 51 I CA 0.107 61.442 61.300 0.059 0.000 1.369 51 I CB 0.517 38.552 38.000 0.057 0.000 1.410 51 I HN 0.518 nan 8.210 nan 0.000 0.523 52 L N 7.276 128.548 121.223 0.080 0.000 2.049 52 L HA 0.074 4.414 4.340 0.000 0.000 0.203 52 L C 0.864 177.773 176.870 0.065 0.000 1.074 52 L CA 1.798 56.677 54.840 0.065 0.000 0.749 52 L CB -0.065 42.033 42.059 0.065 0.000 0.907 52 L HN 0.454 nan 8.230 nan 0.000 0.439 53 K N -1.244 119.209 120.400 0.089 0.000 2.469 53 K HA 0.293 4.613 4.320 0.000 0.000 0.254 53 K C 0.429 177.075 176.600 0.078 0.000 0.939 53 K CA -0.649 55.672 56.287 0.057 0.000 0.812 53 K CB 2.305 34.821 32.500 0.027 0.000 1.301 53 K HN -0.220 nan 8.250 nan 0.000 0.433 54 R N 1.310 121.783 120.500 -0.044 0.000 2.066 54 R HA 0.120 4.461 4.340 0.000 0.000 0.224 54 R C 0.843 176.917 176.300 -0.377 0.000 1.122 54 R CA 1.150 57.083 56.100 -0.277 0.000 0.974 54 R CB -0.121 29.948 30.300 -0.384 0.000 0.871 54 R HN 0.763 nan 8.270 nan 0.000 0.435 55 L N -1.666 119.417 121.223 -0.234 0.000 5.134 55 L HA -0.284 4.057 4.340 0.000 0.000 0.407 55 L C -0.137 176.691 176.870 -0.070 0.000 0.869 55 L CA 1.117 55.882 54.840 -0.126 0.000 1.827 55 L CB -1.835 40.201 42.059 -0.038 0.000 1.501 55 L HN 0.203 nan 8.230 nan 0.000 0.610 56 F N -0.980 118.860 119.950 -0.183 0.000 2.593 56 F HA 0.717 5.245 4.527 0.002 0.000 0.320 56 F C 0.137 175.876 175.800 -0.102 0.000 1.060 56 F CA -1.485 56.434 58.000 -0.135 0.000 0.940 56 F CB 1.160 40.066 39.000 -0.157 0.000 1.268 56 F HN -0.149 nan 8.300 nan 0.000 0.475 57 K N 1.795 122.253 120.400 0.098 0.000 2.276 57 K HA 0.173 4.493 4.320 0.000 0.000 0.283 57 K C -0.535 176.189 176.600 0.206 0.000 1.044 57 K CA -0.249 56.065 56.287 0.044 0.000 0.944 57 K CB 0.670 33.191 32.500 0.034 0.000 1.012 57 K HN 0.872 nan 8.250 nan 0.000 0.472 58 E N 1.761 122.028 120.200 0.111 0.000 2.366 58 E HA 0.059 4.409 4.350 0.000 0.000 0.266 58 E C 0.349 177.025 176.600 0.127 0.000 1.015 58 E CA 0.653 57.167 56.400 0.190 0.000 0.906 58 E CB 0.456 30.212 29.700 0.094 0.000 0.979 58 E HN 0.916 nan 8.360 nan 0.000 0.443 59 G N 2.657 111.529 108.800 0.120 0.000 2.248 59 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 59 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 59 G C 0.033 174.963 174.900 0.049 0.000 1.082 59 G CA 0.368 45.505 45.100 0.063 0.000 0.863 59 G HN 0.596 nan 8.290 nan 0.000 0.495 60 S N -1.425 114.307 115.700 0.053 0.000 2.740 60 S HA 0.770 5.240 4.470 0.000 0.000 0.300 60 S C -0.911 173.692 174.600 0.004 0.000 1.147 60 S CA -0.892 57.329 58.200 0.035 0.000 0.871 60 S CB 2.392 65.627 63.200 0.059 0.000 1.173 60 S HN 0.043 nan 8.310 nan 0.000 0.510 61 D N 1.450 121.849 120.400 -0.002 0.000 2.277 61 D HA 0.502 5.142 4.640 0.000 0.000 0.249 61 D C 0.099 176.383 176.300 -0.027 0.000 1.134 61 D CA -0.112 53.877 54.000 -0.018 0.000 0.863 61 D CB 1.570 42.362 40.800 -0.013 0.000 1.143 61 D HN 0.632 nan 8.370 nan 0.000 0.458 62 V N -0.425 119.458 119.914 -0.051 0.000 2.919 62 V HA 0.616 4.736 4.120 0.000 0.000 0.316 62 V C -0.299 175.768 176.094 -0.046 0.000 1.077 62 V CA -0.948 61.316 62.300 -0.060 0.000 0.977 62 V CB 2.566 34.315 31.823 -0.123 0.000 1.039 62 V HN 0.162 nan 8.190 nan 0.000 0.441 63 K N 1.796 122.174 120.400 -0.036 0.000 2.123 63 K HA 0.706 5.027 4.320 0.000 0.000 0.259 63 K C 0.119 176.704 176.600 -0.025 0.000 0.960 63 K CA -0.140 56.132 56.287 -0.025 0.000 0.872 63 K CB 1.896 34.387 32.500 -0.016 0.000 1.079 63 K HN 1.173 nan 8.250 nan 0.000 0.440 64 A N 0.724 123.534 122.820 -0.018 0.000 2.566 64 A HA 0.337 4.658 4.320 0.000 0.000 0.245 64 A C 1.248 178.826 177.584 -0.009 0.000 1.056 64 A CA 1.278 53.307 52.037 -0.013 0.000 0.757 64 A CB -0.873 18.123 19.000 -0.005 0.000 0.979 64 A HN 0.950 nan 8.150 nan 0.000 0.508 65 G N 0.967 109.764 108.800 -0.006 0.000 2.176 65 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 65 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 65 G C 0.400 175.301 174.900 0.002 0.000 0.979 65 G CA 0.562 45.663 45.100 0.001 0.000 0.641 65 G HN 1.230 nan 8.290 nan 0.000 0.530 66 Q N 0.637 120.434 119.800 -0.006 0.000 2.337 66 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 66 Q C 0.528 176.532 176.000 0.007 0.000 1.002 66 Q CA -0.174 55.627 55.803 -0.003 0.000 0.888 66 Q CB 0.341 29.069 28.738 -0.016 0.000 1.222 66 Q HN 0.497 nan 8.270 nan 0.000 0.400 67 Q N 3.934 123.747 119.800 0.022 0.000 2.271 67 Q HA 0.038 4.378 4.340 0.000 0.000 0.273 67 Q C -0.032 175.996 176.000 0.047 0.000 1.051 67 Q CA 0.054 55.884 55.803 0.044 0.000 0.901 67 Q CB 0.556 29.322 28.738 0.046 0.000 1.174 67 Q HN 0.843 nan 8.270 nan 0.000 0.385 68 L N 3.988 125.250 121.223 0.065 0.000 2.470 68 L HA 0.195 4.536 4.340 0.000 0.000 0.219 68 L C -0.372 176.430 176.870 -0.115 0.000 1.071 68 L CA 0.187 55.043 54.840 0.027 0.000 0.850 68 L CB 0.406 42.427 42.059 -0.064 0.000 1.040 68 L HN 0.618 nan 8.230 nan 0.000 0.475 69 Y N -1.128 119.265 120.300 0.156 0.000 2.562 69 Y HA 0.494 5.043 4.550 -0.000 0.000 0.345 69 Y C -0.490 175.452 175.900 0.069 0.000 1.045 69 Y CA -1.072 57.095 58.100 0.111 0.000 1.028 69 Y CB 1.710 40.233 38.460 0.105 0.000 1.297 69 Y HN -0.216 nan 8.280 nan 0.000 0.463 70 Q N 2.397 122.338 119.800 0.235 0.000 2.341 70 Q HA 0.569 4.909 4.340 0.000 0.000 0.268 70 Q C -1.602 174.481 176.000 0.139 0.000 1.013 70 Q CA -0.192 55.698 55.803 0.146 0.000 0.798 70 Q CB 1.018 29.815 28.738 0.097 0.000 1.253 70 Q HN 0.662 nan 8.270 nan 0.000 0.457 71 I N 2.503 123.143 120.570 0.115 0.000 2.472 71 I HA 0.167 4.337 4.170 0.000 0.000 0.290 71 I C 0.175 176.365 176.117 0.120 0.000 1.016 71 I CA -0.728 60.633 61.300 0.101 0.000 1.348 71 I CB 1.089 39.135 38.000 0.077 0.000 1.417 71 I HN 0.663 nan 8.210 nan 0.000 0.521 72 D N 8.503 128.977 120.400 0.122 0.000 2.412 72 D HA 0.029 4.669 4.640 0.000 0.000 0.257 72 D C -1.655 174.747 176.300 0.170 0.000 1.217 72 D CA -1.577 52.491 54.000 0.113 0.000 0.897 72 D CB 1.075 41.923 40.800 0.079 0.000 1.132 72 D HN 0.238 nan 8.370 nan 0.000 0.493 73 P HA 0.144 nan 4.420 nan 0.000 0.261 73 P C 0.929 178.327 177.300 0.164 0.000 1.268 73 P CA 0.010 63.239 63.100 0.215 0.000 0.833 73 P CB 0.381 32.162 31.700 0.135 0.000 1.231 74 A N 0.921 123.794 122.820 0.088 0.000 1.884 74 A HA -0.201 4.119 4.320 0.000 0.000 0.219 74 A C 2.252 179.847 177.584 0.018 0.000 1.197 74 A CA 2.757 54.822 52.037 0.046 0.000 0.637 74 A CB -1.959 17.053 19.000 0.021 0.000 0.827 74 A HN 0.210 nan 8.150 nan 0.000 0.450 75 T N -1.551 112.968 114.554 -0.059 0.000 2.821 75 T HA -0.085 4.266 4.350 0.000 0.000 0.267 75 T C 1.702 176.332 174.700 -0.116 0.000 1.046 75 T CA 1.545 63.563 62.100 -0.135 0.000 1.139 75 T CB -0.414 68.294 68.868 -0.267 0.000 0.871 75 T HN 0.583 nan 8.240 nan 0.000 0.454 76 Y N 1.393 121.718 120.300 0.041 0.000 2.200 76 Y HA -0.091 4.460 4.550 0.001 0.000 0.290 76 Y C 2.647 178.593 175.900 0.075 0.000 1.137 76 Y CA 0.938 59.066 58.100 0.048 0.000 1.163 76 Y CB -0.156 38.321 38.460 0.028 0.000 0.988 76 Y HN 0.238 nan 8.280 nan 0.000 0.518 77 E N 0.115 120.445 120.200 0.217 0.000 2.049 77 E HA -0.277 4.073 4.350 0.000 0.000 0.198 77 E C 2.360 179.056 176.600 0.160 0.000 1.007 77 E CA 1.347 57.856 56.400 0.181 0.000 0.809 77 E CB -0.269 29.507 29.700 0.126 0.000 0.749 77 E HN 0.471 nan 8.360 nan 0.000 0.450 78 A N 1.086 123.962 122.820 0.095 0.000 1.930 78 A HA -0.190 4.130 4.320 0.000 0.000 0.217 78 A C 1.665 179.286 177.584 0.062 0.000 1.175 78 A CA 1.642 53.713 52.037 0.057 0.000 0.627 78 A CB -0.339 18.674 19.000 0.021 0.000 0.815 78 A HN 0.127 nan 8.150 nan 0.000 0.443 79 D N -1.621 118.827 120.400 0.079 0.000 2.178 79 D HA -0.151 4.489 4.640 0.000 0.000 0.201 79 D C 1.600 177.989 176.300 0.149 0.000 0.980 79 D CA 1.420 55.476 54.000 0.094 0.000 0.842 79 D CB -0.352 40.510 40.800 0.103 0.000 0.948 79 D HN 0.601 nan 8.370 nan 0.000 0.472 80 Y N 1.678 122.009 120.300 0.051 0.000 2.153 80 Y HA -0.166 4.384 4.550 0.001 0.000 0.289 80 Y C 2.202 178.116 175.900 0.023 0.000 1.127 80 Y CA 1.334 59.457 58.100 0.039 0.000 1.131 80 Y CB -0.324 38.163 38.460 0.044 0.000 0.995 80 Y HN -0.188 nan 8.280 nan 0.000 0.505 81 Q N 0.045 119.792 119.800 -0.088 0.000 2.096 81 Q HA -0.247 4.094 4.340 0.000 0.000 0.208 81 Q C 2.635 178.559 176.000 -0.126 0.000 0.993 81 Q CA 2.012 57.722 55.803 -0.156 0.000 0.862 81 Q CB -1.240 27.475 28.738 -0.038 0.000 0.915 81 Q HN 0.521 nan 8.270 nan 0.000 0.416 82 S N 0.045 115.710 115.700 -0.058 0.000 2.382 82 S HA -0.095 4.375 4.470 0.000 0.000 0.228 82 S C 1.963 176.531 174.600 -0.053 0.000 1.027 82 S CA 1.287 59.462 58.200 -0.042 0.000 0.991 82 S CB -0.103 63.089 63.200 -0.013 0.000 0.823 82 S HN 0.403 nan 8.310 nan 0.000 0.469 83 A N 1.132 123.917 122.820 -0.057 0.000 1.898 83 A HA -0.067 4.253 4.320 0.000 0.000 0.216 83 A C 2.216 179.737 177.584 -0.105 0.000 1.181 83 A CA 1.422 53.427 52.037 -0.054 0.000 0.620 83 A CB -0.771 18.228 19.000 -0.002 0.000 0.819 83 A HN 0.728 nan 8.150 nan 0.000 0.442 84 Q N -0.443 119.230 119.800 -0.212 0.000 2.135 84 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 84 Q C 2.403 178.337 176.000 -0.109 0.000 0.981 84 Q CA 1.379 57.061 55.803 -0.202 0.000 0.856 84 Q CB -0.410 28.131 28.738 -0.329 0.000 0.902 84 Q HN 0.686 nan 8.270 nan 0.000 0.425 85 A N 1.970 124.733 122.820 -0.095 0.000 1.855 85 A HA -0.218 4.102 4.320 0.000 0.000 0.215 85 A C 1.958 179.522 177.584 -0.035 0.000 1.191 85 A CA 1.502 53.505 52.037 -0.056 0.000 0.613 85 A CB -0.822 18.148 19.000 -0.049 0.000 0.829 85 A HN 0.413 nan 8.150 nan 0.000 0.442 86 N N -0.048 118.632 118.700 -0.033 0.000 2.205 86 N HA -0.171 4.569 4.740 0.000 0.000 0.186 86 N C 1.728 177.237 175.510 -0.002 0.000 1.015 86 N CA 1.752 54.791 53.050 -0.018 0.000 0.862 86 N CB -0.231 38.245 38.487 -0.019 0.000 0.986 86 N HN 0.385 nan 8.380 nan 0.000 0.429 87 L N 1.303 122.523 121.223 -0.005 0.000 2.072 87 L HA 0.069 4.409 4.340 0.000 0.000 0.205 87 L C 2.436 179.345 176.870 0.065 0.000 1.079 87 L CA 1.809 56.670 54.840 0.034 0.000 0.752 87 L CB -0.990 41.076 42.059 0.011 0.000 0.906 87 L HN 0.146 nan 8.230 nan 0.000 0.436 88 A N -1.201 121.632 122.820 0.021 0.000 1.948 88 A HA -0.263 4.057 4.320 0.000 0.000 0.220 88 A C 2.547 180.136 177.584 0.009 0.000 1.177 88 A CA 2.246 54.292 52.037 0.015 0.000 0.636 88 A CB -1.099 17.896 19.000 -0.008 0.000 0.815 88 A HN 0.602 nan 8.150 nan 0.000 0.449 89 S N -0.816 114.887 115.700 0.004 0.000 2.388 89 S HA -0.120 4.350 4.470 0.000 0.000 0.223 89 S C 2.183 176.776 174.600 -0.011 0.000 1.034 89 S CA 1.895 60.089 58.200 -0.010 0.000 0.963 89 S CB -0.830 62.362 63.200 -0.013 0.000 0.827 89 S HN 0.785 nan 8.310 nan 0.000 0.481 90 T N -0.380 114.188 114.554 0.024 0.000 2.915 90 T HA -0.093 4.257 4.350 0.000 0.000 0.269 90 T C 1.909 176.648 174.700 0.066 0.000 1.071 90 T CA 1.436 63.563 62.100 0.045 0.000 1.132 90 T CB -0.560 68.364 68.868 0.094 0.000 0.878 90 T HN 0.586 nan 8.240 nan 0.000 0.479 91 Q N 0.782 120.636 119.800 0.089 0.000 2.016 91 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 91 Q C 2.551 178.454 176.000 -0.162 0.000 0.978 91 Q CA 1.383 57.122 55.803 -0.107 0.000 0.833 91 Q CB -0.201 28.532 28.738 -0.008 0.000 0.895 91 Q HN 0.531 nan 8.270 nan 0.000 0.427 92 E N 0.620 120.771 120.200 -0.082 0.000 2.049 92 E HA -0.312 4.038 4.350 0.000 0.000 0.198 92 E C 1.935 178.479 176.600 -0.095 0.000 1.007 92 E CA 2.120 58.476 56.400 -0.073 0.000 0.809 92 E CB -0.142 29.531 29.700 -0.045 0.000 0.749 92 E HN 0.444 nan 8.360 nan 0.000 0.450 93 Q N 0.092 119.817 119.800 -0.126 0.000 2.084 93 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 93 Q C 2.015 177.859 176.000 -0.260 0.000 0.978 93 Q CA 2.189 57.849 55.803 -0.239 0.000 0.844 93 Q CB -0.425 28.138 28.738 -0.292 0.000 0.898 93 Q HN 0.314 nan 8.270 nan 0.000 0.426 94 A N 0.122 122.850 122.820 -0.153 0.000 1.877 94 A HA -0.257 4.063 4.320 0.000 0.000 0.216 94 A C 2.032 179.667 177.584 0.084 0.000 1.186 94 A CA 1.695 53.725 52.037 -0.012 0.000 0.620 94 A CB -0.655 18.287 19.000 -0.097 0.000 0.822 94 A HN 0.558 nan 8.150 nan 0.000 0.443 95 Q N -1.091 118.675 119.800 -0.057 0.000 2.050 95 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 95 Q C 2.420 178.423 176.000 0.005 0.000 0.980 95 Q CA 1.770 57.550 55.803 -0.039 0.000 0.840 95 Q CB -0.178 28.509 28.738 -0.085 0.000 0.898 95 Q HN 0.655 nan 8.270 nan 0.000 0.424 96 R N -0.555 119.963 120.500 0.030 0.000 2.083 96 R HA -0.190 4.150 4.340 0.000 0.000 0.237 96 R C 1.901 178.323 176.300 0.203 0.000 1.137 96 R CA 1.504 57.660 56.100 0.093 0.000 0.951 96 R CB -0.100 30.265 30.300 0.109 0.000 0.851 96 R HN 0.277 nan 8.270 nan 0.000 0.434 97 Y N 0.695 120.995 120.300 -0.001 0.000 2.373 97 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 97 Y C 2.153 177.925 175.900 -0.213 0.000 1.129 97 Y CA 0.761 58.862 58.100 0.001 0.000 1.226 97 Y CB -0.372 38.191 38.460 0.173 0.000 1.000 97 Y HN 0.081 nan 8.280 nan 0.000 0.549 98 K N 0.383 120.676 120.400 -0.180 0.000 2.032 98 K HA -0.174 4.146 4.320 0.000 0.000 0.209 98 K C 1.927 178.337 176.600 -0.317 0.000 1.048 98 K CA 1.398 57.325 56.287 -0.599 0.000 0.927 98 K CB -0.345 31.944 32.500 -0.351 0.000 0.712 98 K HN 0.263 nan 8.250 nan 0.000 0.441 99 L N 0.877 122.011 121.223 -0.149 0.000 2.012 99 L HA -0.225 4.116 4.340 0.000 0.000 0.210 99 L C 2.451 179.258 176.870 -0.106 0.000 1.073 99 L CA 1.183 55.962 54.840 -0.102 0.000 0.748 99 L CB -0.537 41.490 42.059 -0.053 0.000 0.891 99 L HN 0.222 nan 8.230 nan 0.000 0.431 100 L N -0.916 120.249 121.223 -0.098 0.000 2.083 100 L HA -0.177 4.163 4.340 0.000 0.000 0.209 100 L C 2.598 179.380 176.870 -0.147 0.000 1.083 100 L CA 0.687 55.455 54.840 -0.120 0.000 0.752 100 L CB -0.482 41.482 42.059 -0.159 0.000 0.899 100 L HN 0.109 nan 8.230 nan 0.000 0.433 101 V N -0.026 119.778 119.914 -0.183 0.000 2.548 101 V HA -0.206 3.914 4.120 0.000 0.000 0.249 101 V C 2.626 178.646 176.094 -0.123 0.000 1.055 101 V CA 1.641 63.849 62.300 -0.154 0.000 1.065 101 V CB -0.030 31.695 31.823 -0.163 0.000 0.681 101 V HN 0.419 nan 8.190 nan 0.000 0.462 102 A N -0.213 122.524 122.820 -0.139 0.000 1.940 102 A HA -0.215 4.105 4.320 0.000 0.000 0.219 102 A C 1.732 179.274 177.584 -0.070 0.000 1.176 102 A CA 2.023 54.003 52.037 -0.096 0.000 0.631 102 A CB -0.516 18.427 19.000 -0.095 0.000 0.814 102 A HN 0.648 nan 8.150 nan 0.000 0.446 103 D N -0.814 119.543 120.400 -0.072 0.000 2.325 103 D HA 0.183 4.823 4.640 0.000 0.000 0.225 103 D C 0.065 176.332 176.300 -0.056 0.000 1.096 103 D CA 0.317 54.283 54.000 -0.057 0.000 0.844 103 D CB -0.040 40.728 40.800 -0.053 0.000 0.925 103 D HN 0.592 nan 8.370 nan 0.000 0.513 104 Q N -0.993 118.769 119.800 -0.064 0.000 2.481 104 Q HA -0.253 4.087 4.340 0.000 0.000 0.258 104 Q C 1.015 176.976 176.000 -0.066 0.000 0.961 104 Q CA 0.684 56.452 55.803 -0.058 0.000 1.121 104 Q CB -1.803 26.911 28.738 -0.040 0.000 1.503 104 Q HN 0.369 nan 8.270 nan 0.000 0.544 105 A N -0.140 122.629 122.820 -0.084 0.000 2.123 105 A HA 0.332 4.652 4.320 0.000 0.000 0.214 105 A C 0.960 178.462 177.584 -0.137 0.000 1.152 105 A CA 1.129 53.108 52.037 -0.096 0.000 0.728 105 A CB 0.459 19.403 19.000 -0.094 0.000 0.814 105 A HN 0.611 nan 8.150 nan 0.000 0.464 106 V N -2.988 116.827 119.914 -0.164 0.000 3.130 106 V HA 0.730 4.850 4.120 0.000 0.000 0.310 106 V C -0.121 175.911 176.094 -0.104 0.000 1.158 106 V CA -0.430 61.753 62.300 -0.195 0.000 1.029 106 V CB 1.314 32.886 31.823 -0.418 0.000 1.057 106 V HN 0.447 nan 8.190 nan 0.000 0.436 107 S N 1.063 116.727 115.700 -0.061 0.000 2.632 107 S HA 0.406 4.876 4.470 0.000 0.000 0.267 107 S C 0.722 175.354 174.600 0.052 0.000 1.276 107 S CA -0.218 57.979 58.200 -0.006 0.000 0.998 107 S CB 1.022 64.225 63.200 0.004 0.000 0.953 107 S HN 0.840 nan 8.310 nan 0.000 0.547 108 K N 0.131 120.575 120.400 0.073 0.000 2.097 108 K HA -0.169 4.152 4.320 0.000 0.000 0.206 108 K C 2.285 178.960 176.600 0.125 0.000 1.049 108 K CA 1.508 57.877 56.287 0.136 0.000 0.933 108 K CB -0.301 32.259 32.500 0.101 0.000 0.717 108 K HN 0.677 nan 8.250 nan 0.000 0.442 109 Q N 1.578 121.424 119.800 0.077 0.000 2.096 109 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 109 Q C 1.851 177.904 176.000 0.089 0.000 0.982 109 Q CA 1.746 57.586 55.803 0.062 0.000 0.850 109 Q CB -0.009 28.754 28.738 0.042 0.000 0.901 109 Q HN 0.314 nan 8.270 nan 0.000 0.422 110 Q N -1.498 118.368 119.800 0.110 0.000 2.084 110 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 110 Q C 1.816 178.014 176.000 0.331 0.000 0.978 110 Q CA 1.495 57.404 55.803 0.176 0.000 0.844 110 Q CB -0.335 28.445 28.738 0.071 0.000 0.898 110 Q HN 0.494 nan 8.270 nan 0.000 0.426 111 Y N 1.050 121.450 120.300 0.166 0.000 2.200 111 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 111 Y C 2.162 178.145 175.900 0.140 0.000 1.137 111 Y CA 1.100 59.326 58.100 0.210 0.000 1.163 111 Y CB -0.654 37.876 38.460 0.116 0.000 0.988 111 Y HN 0.062 nan 8.280 nan 0.000 0.518 112 A N 0.392 123.126 122.820 -0.144 0.000 1.883 112 A HA -0.225 4.095 4.320 0.000 0.000 0.217 112 A C 1.999 179.506 177.584 -0.128 0.000 1.186 112 A CA 2.131 54.038 52.037 -0.216 0.000 0.624 112 A CB -0.963 17.997 19.000 -0.066 0.000 0.822 112 A HN 0.535 nan 8.150 nan 0.000 0.444 113 D N -0.007 120.381 120.400 -0.020 0.000 2.123 113 D HA -0.074 4.567 4.640 0.000 0.000 0.196 113 D C 2.204 178.496 176.300 -0.013 0.000 0.992 113 D CA 1.592 55.593 54.000 0.002 0.000 0.833 113 D CB -0.440 40.387 40.800 0.045 0.000 0.954 113 D HN 0.454 nan 8.370 nan 0.000 0.455 114 A N 0.835 123.655 122.820 -0.001 0.000 1.872 114 A HA -0.175 4.145 4.320 0.000 0.000 0.214 114 A C 2.028 179.588 177.584 -0.041 0.000 1.187 114 A CA 1.318 53.333 52.037 -0.037 0.000 0.614 114 A CB -0.676 18.297 19.000 -0.046 0.000 0.826 114 A HN 0.212 nan 8.150 nan 0.000 0.442 115 N N 0.346 118.950 118.700 -0.159 0.000 2.120 115 N HA -0.156 4.585 4.740 0.000 0.000 0.188 115 N C 1.963 177.465 175.510 -0.013 0.000 1.024 115 N CA 1.341 54.319 53.050 -0.119 0.000 0.852 115 N CB -0.192 38.039 38.487 -0.426 0.000 1.003 115 N HN 0.370 nan 8.380 nan 0.000 0.424 116 A N 1.011 123.794 122.820 -0.061 0.000 1.917 116 A HA -0.097 4.223 4.320 0.000 0.000 0.219 116 A C 2.362 179.932 177.584 -0.024 0.000 1.182 116 A CA 2.064 54.077 52.037 -0.039 0.000 0.633 116 A CB -0.919 18.058 19.000 -0.039 0.000 0.819 116 A HN 0.483 nan 8.150 nan 0.000 0.448 117 A N -1.740 121.078 122.820 -0.005 0.000 1.929 117 A HA -0.005 4.315 4.320 0.000 0.000 0.216 117 A C 2.120 179.714 177.584 0.017 0.000 1.176 117 A CA 1.559 53.595 52.037 -0.001 0.000 0.628 117 A CB -0.737 18.262 19.000 -0.001 0.000 0.816 117 A HN 0.794 nan 8.150 nan 0.000 0.444 118 Y N 0.762 121.028 120.300 -0.056 0.000 2.145 118 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 118 Y C 1.817 177.698 175.900 -0.031 0.000 1.145 118 Y CA 1.796 59.870 58.100 -0.043 0.000 1.148 118 Y CB -0.452 37.985 38.460 -0.039 0.000 0.981 118 Y HN 0.198 nan 8.280 nan 0.000 0.507 119 L N 0.092 121.114 121.223 -0.336 0.000 2.046 119 L HA -0.250 4.090 4.340 0.000 0.000 0.208 119 L C 2.569 179.292 176.870 -0.245 0.000 1.077 119 L CA 1.674 56.293 54.840 -0.369 0.000 0.747 119 L CB -0.698 41.264 42.059 -0.161 0.000 0.896 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 Q N -0.440 119.272 119.800 -0.146 0.000 2.135 120 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 120 Q C 2.419 178.357 176.000 -0.104 0.000 0.981 120 Q CA 1.838 57.582 55.803 -0.098 0.000 0.856 120 Q CB -0.135 28.569 28.738 -0.057 0.000 0.902 120 Q HN 0.462 nan 8.270 nan 0.000 0.425 121 S N 0.857 116.483 115.700 -0.124 0.000 2.368 121 S HA -0.149 4.321 4.470 0.000 0.000 0.225 121 S C 1.705 176.224 174.600 -0.135 0.000 1.030 121 S CA 1.003 59.141 58.200 -0.102 0.000 0.999 121 S CB -0.118 63.046 63.200 -0.059 0.000 0.844 121 S HN 0.268 nan 8.310 nan 0.000 0.459 122 K N 1.192 121.440 120.400 -0.255 0.000 2.032 122 K HA -0.092 4.228 4.320 0.000 0.000 0.209 122 K C 2.446 178.978 176.600 -0.114 0.000 1.048 122 K CA 1.318 57.474 56.287 -0.218 0.000 0.927 122 K CB -0.371 31.923 32.500 -0.343 0.000 0.712 122 K HN 0.355 nan 8.250 nan 0.000 0.441 123 A N 1.123 123.878 122.820 -0.109 0.000 1.873 123 A HA -0.109 4.211 4.320 0.000 0.000 0.215 123 A C 2.313 179.882 177.584 -0.025 0.000 1.186 123 A CA 1.871 53.872 52.037 -0.059 0.000 0.616 123 A CB -0.669 18.298 19.000 -0.056 0.000 0.823 123 A HN 0.381 nan 8.150 nan 0.000 0.442 124 A N -0.564 122.241 122.820 -0.025 0.000 1.933 124 A HA -0.005 4.315 4.320 0.000 0.000 0.218 124 A C 2.207 179.814 177.584 0.039 0.000 1.175 124 A CA 1.783 53.824 52.037 0.007 0.000 0.628 124 A CB -0.888 18.111 19.000 -0.002 0.000 0.814 124 A HN 0.392 nan 8.150 nan 0.000 0.444 125 V N 0.005 119.936 119.914 0.027 0.000 2.343 125 V HA -0.224 3.896 4.120 0.000 0.000 0.247 125 V C 2.615 178.788 176.094 0.132 0.000 1.051 125 V CA 2.393 64.744 62.300 0.086 0.000 1.036 125 V CB -0.622 31.223 31.823 0.037 0.000 0.654 125 V HN 0.714 nan 8.190 nan 0.000 0.451 126 E N 0.248 120.482 120.200 0.056 0.000 2.072 126 E HA -0.221 4.129 4.350 0.000 0.000 0.190 126 E C 2.146 178.757 176.600 0.017 0.000 0.982 126 E CA 1.346 57.766 56.400 0.033 0.000 0.803 126 E CB -0.318 29.384 29.700 0.002 0.000 0.755 126 E HN 0.523 nan 8.360 nan 0.000 0.453 127 Q N 0.025 119.842 119.800 0.027 0.000 2.119 127 Q HA 0.050 4.390 4.340 0.000 0.000 0.201 127 Q C 1.926 177.950 176.000 0.040 0.000 0.972 127 Q CA 1.992 57.812 55.803 0.027 0.000 0.847 127 Q CB -0.626 28.135 28.738 0.039 0.000 0.903 127 Q HN 0.317 nan 8.270 nan 0.000 0.433 128 A N 0.171 123.050 122.820 0.097 0.000 1.968 128 A HA -0.131 4.190 4.320 0.000 0.000 0.217 128 A C 2.108 179.690 177.584 -0.002 0.000 1.169 128 A CA 1.332 53.457 52.037 0.146 0.000 0.638 128 A CB -0.520 18.646 19.000 0.277 0.000 0.812 128 A HN 0.369 nan 8.150 nan 0.000 0.446 129 R N -0.236 120.226 120.500 -0.064 0.000 2.075 129 R HA -0.041 4.299 4.340 0.000 0.000 0.232 129 R C 1.829 177.929 176.300 -0.334 0.000 1.126 129 R CA 1.593 57.457 56.100 -0.393 0.000 0.963 129 R CB -0.327 29.854 30.300 -0.199 0.000 0.858 129 R HN 0.536 nan 8.270 nan 0.000 0.435 130 I N 1.300 121.729 120.570 -0.235 0.000 2.202 130 I HA -0.269 3.901 4.170 0.000 0.000 0.242 130 I C 1.731 177.609 176.117 -0.398 0.000 1.091 130 I CA 1.024 62.115 61.300 -0.349 0.000 1.368 130 I CB -0.390 37.482 38.000 -0.213 0.000 1.058 130 I HN 0.209 nan 8.210 nan 0.000 0.410 131 N N 0.863 119.444 118.700 -0.197 0.000 2.104 131 N HA -0.203 4.537 4.740 0.000 0.000 0.190 131 N C 1.771 177.036 175.510 -0.408 0.000 1.024 131 N CA 1.261 54.173 53.050 -0.230 0.000 0.853 131 N CB -0.559 37.833 38.487 -0.158 0.000 1.008 131 N HN 0.208 nan 8.380 nan 0.000 0.424 132 L N 1.520 122.557 121.223 -0.311 0.000 2.056 132 L HA -0.032 4.308 4.340 0.000 0.000 0.207 132 L C 2.343 179.057 176.870 -0.259 0.000 1.078 132 L CA 1.518 56.203 54.840 -0.258 0.000 0.749 132 L CB -0.557 41.356 42.059 -0.244 0.000 0.901 132 L HN 0.062 nan 8.230 nan 0.000 0.433 133 R N -1.490 118.809 120.500 -0.335 0.000 2.091 133 R HA -0.222 4.118 4.340 0.000 0.000 0.238 133 R C 2.157 178.329 176.300 -0.215 0.000 1.136 133 R CA 1.961 57.877 56.100 -0.307 0.000 0.959 133 R CB -0.592 29.453 30.300 -0.426 0.000 0.856 133 R HN 0.522 nan 8.270 nan 0.000 0.437 134 Y N 0.304 120.503 120.300 -0.169 0.000 2.680 134 Y HA -0.104 4.445 4.550 -0.002 0.000 0.303 134 Y C 2.211 178.020 175.900 -0.151 0.000 1.166 134 Y CA 0.813 58.823 58.100 -0.149 0.000 1.344 134 Y CB 0.133 38.490 38.460 -0.172 0.000 1.002 134 Y HN 0.325 nan 8.280 nan 0.000 0.537 135 T N -2.376 112.153 114.554 -0.041 0.000 3.072 135 T HA -0.037 4.313 4.350 0.000 0.000 0.266 135 T C 0.565 175.292 174.700 0.045 0.000 1.127 135 T CA 0.260 62.347 62.100 -0.020 0.000 1.107 135 T CB -0.120 68.739 68.868 -0.015 0.000 0.910 135 T HN 0.093 nan 8.240 nan 0.000 0.513 136 K N 2.104 122.531 120.400 0.046 0.000 2.266 136 K HA 0.479 4.799 4.320 0.000 0.000 0.274 136 K C -1.141 175.521 176.600 0.104 0.000 1.090 136 K CA -0.461 55.868 56.287 0.071 0.000 0.925 136 K CB 1.608 34.129 32.500 0.036 0.000 1.225 136 K HN 0.081 nan 8.250 nan 0.000 0.458 137 V N 5.743 125.746 119.914 0.148 0.000 2.406 137 V HA 0.264 4.384 4.120 0.000 0.000 0.272 137 V C 0.153 176.344 176.094 0.163 0.000 1.043 137 V CA -0.590 61.809 62.300 0.165 0.000 0.915 137 V CB 0.504 32.456 31.823 0.215 0.000 0.988 137 V HN 0.573 nan 8.190 nan 0.000 0.466 138 L N 3.148 124.435 121.223 0.108 0.000 2.330 138 L HA 0.520 4.861 4.340 0.000 0.000 0.271 138 L C 0.554 177.447 176.870 0.038 0.000 1.013 138 L CA -0.471 54.407 54.840 0.064 0.000 0.816 138 L CB 1.893 43.981 42.059 0.049 0.000 1.287 138 L HN 0.560 nan 8.230 nan 0.000 0.435 139 S N 1.408 117.108 115.700 -0.001 0.000 2.498 139 S HA 0.167 4.637 4.470 0.000 0.000 0.281 139 S C -1.624 172.967 174.600 -0.015 0.000 1.265 139 S CA -1.093 57.087 58.200 -0.032 0.000 1.071 139 S CB 0.832 63.992 63.200 -0.067 0.000 0.894 139 S HN 0.371 nan 8.310 nan 0.000 0.491 140 P HA 0.109 nan 4.420 nan 0.000 0.221 140 P C 0.155 177.449 177.300 -0.011 0.000 1.150 140 P CA 0.754 63.850 63.100 -0.007 0.000 0.800 140 P CB -0.046 31.648 31.700 -0.010 0.000 0.787 141 I N -6.947 113.612 120.570 -0.019 0.000 3.191 141 I HA 0.507 4.677 4.170 0.000 0.000 0.313 141 I C -0.871 175.232 176.117 -0.022 0.000 1.193 141 I CA -1.320 59.972 61.300 -0.013 0.000 0.968 141 I CB 2.170 40.166 38.000 -0.006 0.000 1.262 141 I HN -0.486 nan 8.210 nan 0.000 0.456 142 S N 1.060 116.752 115.700 -0.013 0.000 2.565 142 S HA 0.849 5.320 4.470 0.000 0.000 0.274 142 S C 0.161 174.750 174.600 -0.018 0.000 1.309 142 S CA 0.273 58.462 58.200 -0.019 0.000 1.043 142 S CB 1.094 64.287 63.200 -0.012 0.000 0.939 142 S HN 1.211 nan 8.310 nan 0.000 0.504 143 G N 1.406 110.188 108.800 -0.030 0.000 2.333 143 G HA2 0.279 4.239 3.960 0.000 0.000 0.288 143 G HA3 0.279 4.239 3.960 0.000 0.000 0.288 143 G C -1.687 173.189 174.900 -0.041 0.000 1.286 143 G CA -1.073 44.011 45.100 -0.028 0.000 0.865 143 G HN 0.636 nan 8.290 nan 0.000 0.506 144 R N -0.090 120.388 120.500 -0.036 0.000 2.265 144 R HA 0.640 4.980 4.340 0.000 0.000 0.319 144 R C -0.484 175.782 176.300 -0.057 0.000 1.006 144 R CA -0.654 55.424 56.100 -0.037 0.000 0.880 144 R CB 1.004 31.292 30.300 -0.020 0.000 1.077 144 R HN 0.551 nan 8.270 nan 0.000 0.454 145 I N 3.617 124.136 120.570 -0.085 0.000 2.440 145 I HA 0.357 4.528 4.170 0.000 0.000 0.294 145 I C 0.567 176.667 176.117 -0.028 0.000 0.995 145 I CA 0.004 61.225 61.300 -0.132 0.000 1.306 145 I CB 1.534 39.308 38.000 -0.376 0.000 1.407 145 I HN 0.801 nan 8.210 nan 0.000 0.501 146 G N 6.302 115.105 108.800 0.005 0.000 3.182 146 G HA2 0.367 4.327 3.960 0.000 0.000 0.167 146 G HA3 0.367 4.327 3.960 0.000 0.000 0.167 146 G C -0.236 174.749 174.900 0.142 0.000 1.537 146 G CA -0.662 44.473 45.100 0.060 0.000 1.046 146 G HN 0.572 nan 8.290 nan 0.000 0.580 147 R N -0.272 120.307 120.500 0.131 0.000 2.582 147 R HA 0.399 4.739 4.340 0.000 0.000 0.271 147 R C 0.009 176.454 176.300 0.242 0.000 1.078 147 R CA -0.089 56.111 56.100 0.167 0.000 1.127 147 R CB 1.001 31.362 30.300 0.102 0.000 1.038 147 R HN 0.340 nan 8.270 nan 0.000 0.500 148 S N 0.666 116.529 115.700 0.272 0.000 2.499 148 S HA 0.247 4.717 4.470 0.000 0.000 0.275 148 S C 0.829 175.541 174.600 0.186 0.000 1.257 148 S CA -0.390 58.008 58.200 0.329 0.000 1.050 148 S CB 1.141 64.500 63.200 0.265 0.000 0.937 148 S HN 0.688 nan 8.310 nan 0.000 0.490 149 A N 4.357 127.275 122.820 0.164 0.000 2.178 149 A HA 0.314 4.634 4.320 0.000 0.000 0.211 149 A C 0.721 178.343 177.584 0.065 0.000 1.157 149 A CA 0.495 52.585 52.037 0.090 0.000 0.780 149 A CB -0.234 18.803 19.000 0.063 0.000 0.828 149 A HN 1.079 nan 8.150 nan 0.000 0.476 150 V N -1.539 118.424 119.914 0.081 0.000 2.581 150 V HA 0.704 4.824 4.120 0.000 0.000 0.303 150 V C 0.038 176.178 176.094 0.076 0.000 1.041 150 V CA -0.176 62.144 62.300 0.033 0.000 0.907 150 V CB 0.860 32.650 31.823 -0.056 0.000 0.994 150 V HN 0.359 nan 8.190 nan 0.000 0.442 151 T N 0.677 115.258 114.554 0.045 0.000 2.862 151 T HA 0.517 4.868 4.350 0.000 0.000 0.276 151 T C 0.080 174.813 174.700 0.056 0.000 0.974 151 T CA -0.500 61.628 62.100 0.048 0.000 0.966 151 T CB 0.913 69.796 68.868 0.024 0.000 1.072 151 T HN 0.874 nan 8.240 nan 0.000 0.538 152 E N -0.253 119.975 120.200 0.046 0.000 2.437 152 E HA 0.360 4.710 4.350 0.000 0.000 0.263 152 E C 1.433 178.050 176.600 0.028 0.000 1.030 152 E CA 1.112 57.537 56.400 0.042 0.000 0.934 152 E CB -0.074 29.639 29.700 0.022 0.000 0.943 152 E HN 1.056 nan 8.360 nan 0.000 0.444 153 G N 1.846 110.663 108.800 0.029 0.000 2.196 153 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 153 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 153 G C 0.392 175.300 174.900 0.014 0.000 0.975 153 G CA 0.264 45.376 45.100 0.021 0.000 0.648 153 G HN 0.780 nan 8.290 nan 0.000 0.538 154 A N -0.558 122.269 122.820 0.012 0.000 2.425 154 A HA 0.650 4.970 4.320 0.000 0.000 0.242 154 A C 0.490 178.071 177.584 -0.005 0.000 1.077 154 A CA 0.209 52.246 52.037 -0.001 0.000 0.781 154 A CB 0.590 19.584 19.000 -0.011 0.000 1.020 154 A HN 1.400 nan 8.150 nan 0.000 0.494 155 L N 2.499 123.717 121.223 -0.008 0.000 2.349 155 L HA 0.511 4.851 4.340 0.000 0.000 0.275 155 L C 0.016 176.871 176.870 -0.025 0.000 1.115 155 L CA 0.302 55.136 54.840 -0.009 0.000 0.820 155 L CB 1.154 43.209 42.059 -0.006 0.000 1.135 155 L HN 0.696 nan 8.230 nan 0.000 0.445 156 V N 1.012 120.911 119.914 -0.025 0.000 2.823 156 V HA 0.822 4.942 4.120 0.000 0.000 0.312 156 V C -0.355 175.723 176.094 -0.027 0.000 1.072 156 V CA -0.390 61.882 62.300 -0.047 0.000 0.937 156 V CB 1.835 33.608 31.823 -0.083 0.000 1.013 156 V HN 0.777 nan 8.190 nan 0.000 0.430 157 T N 2.663 117.195 114.554 -0.037 0.000 2.881 157 T HA 0.393 4.743 4.350 0.000 0.000 0.290 157 T C -0.319 174.352 174.700 -0.048 0.000 1.000 157 T CA -0.380 61.704 62.100 -0.026 0.000 0.978 157 T CB 1.277 70.132 68.868 -0.021 0.000 0.997 157 T HN 0.958 nan 8.240 nan 0.000 0.443 158 N N 1.625 120.296 118.700 -0.048 0.000 2.359 158 N HA 0.248 4.988 4.740 0.000 0.000 0.261 158 N C 1.345 176.819 175.510 -0.061 0.000 1.267 158 N CA 1.944 54.949 53.050 -0.075 0.000 0.864 158 N CB -0.043 38.405 38.487 -0.066 0.000 1.063 158 N HN 1.044 nan 8.380 nan 0.000 0.474 159 G N 1.914 110.670 108.800 -0.073 0.000 2.176 159 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 159 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 159 G C 0.038 174.910 174.900 -0.047 0.000 0.979 159 G CA 0.469 45.535 45.100 -0.056 0.000 0.641 159 G HN 0.925 nan 8.290 nan 0.000 0.530 160 Q N -0.395 119.374 119.800 -0.051 0.000 2.474 160 Q HA 0.676 5.016 4.340 0.000 0.000 0.256 160 Q C 1.618 177.594 176.000 -0.040 0.000 1.048 160 Q CA 0.426 56.204 55.803 -0.042 0.000 0.922 160 Q CB 0.976 29.687 28.738 -0.045 0.000 1.288 160 Q HN 0.838 nan 8.270 nan 0.000 0.484 161 A N 2.995 125.796 122.820 -0.031 0.000 1.929 161 A HA -0.087 4.233 4.320 0.000 0.000 0.216 161 A C 0.346 177.913 177.584 -0.027 0.000 1.176 161 A CA 1.023 53.044 52.037 -0.027 0.000 0.628 161 A CB -0.501 18.487 19.000 -0.020 0.000 0.816 161 A HN 0.872 nan 8.150 nan 0.000 0.444 162 N N -0.205 118.478 118.700 -0.028 0.000 2.456 162 N HA 0.517 5.258 4.740 0.000 0.000 0.288 162 N C -0.325 175.165 175.510 -0.033 0.000 1.059 162 N CA -0.183 52.852 53.050 -0.025 0.000 0.946 162 N CB 1.313 39.789 38.487 -0.018 0.000 1.150 162 N HN 0.383 nan 8.380 nan 0.000 0.479 163 A N 2.009 124.815 122.820 -0.024 0.000 2.386 163 A HA 0.142 4.462 4.320 0.000 0.000 0.248 163 A C 1.086 178.660 177.584 -0.017 0.000 1.082 163 A CA -0.100 51.923 52.037 -0.024 0.000 0.789 163 A CB 0.256 19.250 19.000 -0.010 0.000 1.025 163 A HN 0.813 nan 8.150 nan 0.000 0.490 164 M N 0.620 120.204 119.600 -0.028 0.000 2.334 164 M HA 0.208 4.689 4.480 0.000 0.000 0.266 164 M C 0.798 177.189 176.300 0.152 0.000 1.082 164 M CA 1.662 56.953 55.300 -0.015 0.000 1.141 164 M CB -0.119 32.342 32.600 -0.232 0.000 1.380 164 M HN 0.868 nan 8.290 nan 0.000 0.440 165 A N -0.869 122.033 122.820 0.137 0.000 2.511 165 A HA 0.700 5.020 4.320 0.000 0.000 0.293 165 A C -1.080 176.530 177.584 0.043 0.000 1.098 165 A CA -0.698 51.423 52.037 0.139 0.000 0.643 165 A CB 1.116 20.242 19.000 0.210 0.000 1.302 165 A HN 0.043 nan 8.150 nan 0.000 0.446 166 T N 0.483 115.038 114.554 0.001 0.000 2.991 166 T HA 0.562 4.913 4.350 0.000 0.000 0.303 166 T C -1.229 173.440 174.700 -0.051 0.000 1.015 166 T CA -0.322 61.767 62.100 -0.018 0.000 1.007 166 T CB 1.394 70.261 68.868 -0.002 0.000 1.034 166 T HN 0.903 nan 8.240 nan 0.000 0.446 167 V N 3.902 123.782 119.914 -0.058 0.000 2.435 167 V HA 0.513 4.633 4.120 0.000 0.000 0.290 167 V C -0.302 175.772 176.094 -0.033 0.000 1.030 167 V CA -0.773 61.487 62.300 -0.066 0.000 0.881 167 V CB 1.704 33.476 31.823 -0.084 0.000 0.983 167 V HN 0.813 nan 8.190 nan 0.000 0.445 168 Q N 3.094 122.879 119.800 -0.025 0.000 2.325 168 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 168 Q C -0.702 175.298 176.000 0.001 0.000 1.020 168 Q CA -0.414 55.385 55.803 -0.006 0.000 0.785 168 Q CB 2.686 31.422 28.738 -0.003 0.000 1.259 168 Q HN 0.748 nan 8.270 nan 0.000 0.452 169 Q N 3.693 123.506 119.800 0.022 0.000 2.293 169 Q HA 0.137 4.477 4.340 0.000 0.000 0.263 169 Q C -0.296 175.721 176.000 0.027 0.000 1.002 169 Q CA 0.237 56.060 55.803 0.033 0.000 0.910 169 Q CB 0.550 29.340 28.738 0.088 0.000 1.185 169 Q HN 0.768 nan 8.270 nan 0.000 0.401 170 L N 3.333 124.545 121.223 -0.018 0.000 2.817 170 L HA 0.108 4.448 4.340 0.000 0.000 0.248 170 L C 1.396 178.219 176.870 -0.077 0.000 1.133 170 L CA -0.140 54.679 54.840 -0.034 0.000 0.935 170 L CB 0.252 42.296 42.059 -0.025 0.000 1.266 170 L HN 0.706 nan 8.230 nan 0.000 0.535 171 D N 1.541 121.873 120.400 -0.114 0.000 2.154 171 D HA 0.005 4.645 4.640 0.000 0.000 0.211 171 D C -1.727 174.456 176.300 -0.195 0.000 0.977 171 D CA 0.450 54.377 54.000 -0.122 0.000 0.869 171 D CB -0.573 40.159 40.800 -0.113 0.000 1.022 171 D HN 0.054 nan 8.370 nan 0.000 0.461 172 P HA 0.244 nan 4.420 nan 0.000 0.276 172 P C -0.401 176.632 177.300 -0.446 0.000 1.243 172 P CA 0.006 62.779 63.100 -0.545 0.000 0.768 172 P CB 1.180 32.230 31.700 -1.084 0.000 0.856 173 I N 3.643 124.091 120.570 -0.203 0.000 2.603 173 I HA 0.387 4.558 4.170 0.000 0.000 0.300 173 I C -0.538 175.601 176.117 0.037 0.000 1.017 173 I CA -1.474 59.774 61.300 -0.086 0.000 1.098 173 I CB 1.592 39.562 38.000 -0.051 0.000 1.279 173 I HN 0.247 nan 8.210 nan 0.000 0.437 174 Y N 4.717 125.121 120.300 0.174 0.000 2.316 174 Y HA 0.477 5.026 4.550 -0.002 0.000 0.324 174 Y C -0.163 175.786 175.900 0.081 0.000 1.267 174 Y CA -0.843 57.342 58.100 0.142 0.000 1.311 174 Y CB 1.641 40.159 38.460 0.097 0.000 1.267 174 Y HN 0.150 nan 8.280 nan 0.000 0.516 175 V N 2.520 122.611 119.914 0.296 0.000 2.483 175 V HA 0.182 4.302 4.120 0.000 0.000 0.297 175 V C -1.006 175.132 176.094 0.074 0.000 1.027 175 V CA -1.025 61.357 62.300 0.137 0.000 0.855 175 V CB 1.538 33.459 31.823 0.162 0.000 0.995 175 V HN 0.666 nan 8.190 nan 0.000 0.424 176 D N 3.178 123.580 120.400 0.004 0.000 2.264 176 D HA 0.522 5.162 4.640 0.000 0.000 0.250 176 D C -0.460 175.822 176.300 -0.031 0.000 1.113 176 D CA 0.074 54.050 54.000 -0.041 0.000 0.871 176 D CB 2.078 42.840 40.800 -0.062 0.000 1.167 176 D HN 0.253 nan 8.370 nan 0.000 0.447 177 V N 2.594 122.493 119.914 -0.026 0.000 2.483 177 V HA 0.359 4.479 4.120 0.000 0.000 0.297 177 V C 0.162 176.255 176.094 -0.003 0.000 1.027 177 V CA -0.530 61.767 62.300 -0.006 0.000 0.855 177 V CB 2.035 33.866 31.823 0.014 0.000 0.995 177 V HN 0.502 nan 8.190 nan 0.000 0.424 178 T N 6.030 120.586 114.554 0.003 0.000 2.859 178 T HA 0.760 5.110 4.350 0.000 0.000 0.281 178 T C -0.576 174.139 174.700 0.026 0.000 1.005 178 T CA -0.509 61.597 62.100 0.010 0.000 1.025 178 T CB 1.457 70.327 68.868 0.004 0.000 0.977 178 T HN 0.900 nan 8.240 nan 0.000 0.458 179 Q N 1.290 121.107 119.800 0.028 0.000 2.776 179 Q HA 0.411 4.751 4.340 0.000 0.000 0.289 179 Q C -3.384 172.634 176.000 0.030 0.000 0.912 179 Q CA -2.021 53.803 55.803 0.036 0.000 0.789 179 Q CB 0.828 29.596 28.738 0.050 0.000 1.498 179 Q HN 0.234 nan 8.270 nan 0.000 0.408 180 P HA 0.028 nan 4.420 nan 0.000 0.271 180 P C 0.418 177.731 177.300 0.022 0.000 1.216 180 P CA 0.162 63.275 63.100 0.022 0.000 0.771 180 P CB 0.985 32.697 31.700 0.020 0.000 0.864 181 S N 0.870 116.579 115.700 0.016 0.000 2.447 181 S HA -0.156 4.314 4.470 0.000 0.000 0.233 181 S C 1.621 176.226 174.600 0.008 0.000 1.006 181 S CA 1.657 59.866 58.200 0.014 0.000 0.957 181 S CB -1.537 61.669 63.200 0.009 0.000 0.773 181 S HN 0.600 nan 8.310 nan 0.000 0.507 182 T N -0.441 114.116 114.554 0.005 0.000 2.942 182 T HA 0.315 4.665 4.350 0.000 0.000 0.265 182 T C 1.973 176.672 174.700 -0.001 0.000 1.062 182 T CA 0.671 62.770 62.100 -0.002 0.000 1.139 182 T CB -0.620 68.247 68.868 -0.001 0.000 0.883 182 T HN 0.469 nan 8.240 nan 0.000 0.468 183 A N 1.700 124.527 122.820 0.011 0.000 1.933 183 A HA 0.109 4.429 4.320 0.000 0.000 0.218 183 A C 2.297 179.893 177.584 0.020 0.000 1.175 183 A CA 1.633 53.682 52.037 0.019 0.000 0.628 183 A CB -0.888 18.132 19.000 0.033 0.000 0.814 183 A HN 0.509 nan 8.150 nan 0.000 0.444 184 L N -0.913 120.326 121.223 0.027 0.000 2.056 184 L HA -0.065 4.275 4.340 0.000 0.000 0.207 184 L C 2.150 178.989 176.870 -0.052 0.000 1.078 184 L CA 1.839 56.700 54.840 0.035 0.000 0.749 184 L CB -0.582 41.518 42.059 0.067 0.000 0.901 184 L HN 0.297 nan 8.230 nan 0.000 0.433 185 L N 0.252 121.447 121.223 -0.047 0.000 2.046 185 L HA -0.194 4.146 4.340 0.000 0.000 0.208 185 L C 2.783 179.596 176.870 -0.096 0.000 1.077 185 L CA 2.118 56.912 54.840 -0.077 0.000 0.747 185 L CB -1.024 41.008 42.059 -0.045 0.000 0.896 185 L HN 0.487 nan 8.230 nan 0.000 0.432 186 R N -0.514 119.949 120.500 -0.062 0.000 2.096 186 R HA -0.194 4.146 4.340 0.000 0.000 0.240 186 R C 2.269 178.518 176.300 -0.085 0.000 1.139 186 R CA 2.142 58.209 56.100 -0.055 0.000 0.952 186 R CB -0.537 29.749 30.300 -0.023 0.000 0.854 186 R HN 0.478 nan 8.270 nan 0.000 0.436 187 L N 0.205 121.368 121.223 -0.100 0.000 2.141 187 L HA -0.081 4.260 4.340 0.000 0.000 0.209 187 L C 2.858 179.496 176.870 -0.386 0.000 1.094 187 L CA 1.216 55.974 54.840 -0.138 0.000 0.763 187 L CB -0.298 41.757 42.059 -0.006 0.000 0.908 187 L HN 0.209 nan 8.230 nan 0.000 0.437 188 R N -0.347 119.840 120.500 -0.523 0.000 2.092 188 R HA -0.120 4.221 4.340 0.000 0.000 0.231 188 R C 2.426 178.540 176.300 -0.310 0.000 1.119 188 R CA 1.098 56.823 56.100 -0.625 0.000 0.970 188 R CB -0.210 29.816 30.300 -0.457 0.000 0.864 188 R HN 0.326 nan 8.270 nan 0.000 0.440 189 R N 0.903 121.286 120.500 -0.195 0.000 2.097 189 R HA -0.176 4.164 4.340 0.000 0.000 0.236 189 R C 1.992 178.235 176.300 -0.095 0.000 1.135 189 R CA 1.833 57.864 56.100 -0.114 0.000 0.934 189 R CB -0.288 29.965 30.300 -0.079 0.000 0.846 189 R HN 0.352 nan 8.270 nan 0.000 0.431 190 E N 0.451 120.596 120.200 -0.091 0.000 2.401 190 E HA -0.189 4.162 4.350 0.000 0.000 0.199 190 E C 1.717 178.294 176.600 -0.038 0.000 1.023 190 E CA 0.536 56.907 56.400 -0.048 0.000 0.859 190 E CB -0.011 29.675 29.700 -0.024 0.000 0.780 190 E HN 0.178 nan 8.360 nan 0.000 0.523 191 L N 0.379 121.552 121.223 -0.083 0.000 2.084 191 L HA 0.074 4.415 4.340 0.000 0.000 0.202 191 L C 2.207 179.065 176.870 -0.021 0.000 1.074 191 L CA 1.578 56.399 54.840 -0.032 0.000 0.757 191 L CB -0.426 41.599 42.059 -0.056 0.000 0.918 191 L HN -0.007 nan 8.230 nan 0.000 0.444 192 A N -0.829 121.963 122.820 -0.047 0.000 1.972 192 A HA -0.195 4.125 4.320 0.000 0.000 0.219 192 A C 2.490 180.064 177.584 -0.017 0.000 1.169 192 A CA 1.804 53.824 52.037 -0.027 0.000 0.635 192 A CB -1.100 17.878 19.000 -0.037 0.000 0.810 192 A HN 0.645 nan 8.150 nan 0.000 0.446 193 S N -1.501 114.186 115.700 -0.022 0.000 2.399 193 S HA 0.226 4.697 4.470 0.000 0.000 0.231 193 S C 1.653 176.251 174.600 -0.003 0.000 1.022 193 S CA 1.780 59.973 58.200 -0.013 0.000 0.983 193 S CB -0.422 62.769 63.200 -0.016 0.000 0.803 193 S HN 1.957 nan 8.310 nan 0.000 0.480 194 G N 0.529 109.330 108.800 0.002 0.000 2.201 194 G HA2 -0.298 3.662 3.960 0.000 0.000 0.212 194 G HA3 -0.298 3.662 3.960 0.000 0.000 0.212 194 G C 0.726 175.635 174.900 0.016 0.000 0.994 194 G CA 0.566 45.673 45.100 0.012 0.000 0.644 194 G HN 0.581 nan 8.290 nan 0.000 0.508 195 Q N -0.251 119.556 119.800 0.012 0.000 2.234 195 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 195 Q C 0.904 176.923 176.000 0.031 0.000 0.980 195 Q CA 0.772 56.585 55.803 0.017 0.000 0.869 195 Q CB -0.085 28.660 28.738 0.011 0.000 0.912 195 Q HN 0.608 nan 8.270 nan 0.000 0.436 196 L N 1.589 122.835 121.223 0.040 0.000 2.309 196 L HA 0.315 4.655 4.340 0.000 0.000 0.282 196 L C -0.157 176.751 176.870 0.063 0.000 1.036 196 L CA -0.595 54.284 54.840 0.066 0.000 0.806 196 L CB 1.573 43.696 42.059 0.106 0.000 1.220 196 L HN 0.112 nan 8.230 nan 0.000 0.429 197 E N 4.314 124.549 120.200 0.059 0.000 2.366 197 E HA 0.033 4.383 4.350 0.000 0.000 0.266 197 E C -0.149 176.486 176.600 0.058 0.000 1.015 197 E CA -0.454 55.975 56.400 0.049 0.000 0.906 197 E CB 0.798 30.522 29.700 0.039 0.000 0.979 197 E HN 0.397 nan 8.360 nan 0.000 0.443 198 R N 2.948 123.478 120.500 0.050 0.000 2.539 198 R HA 0.343 4.683 4.340 0.000 0.000 0.275 198 R C -1.376 174.940 176.300 0.027 0.000 1.077 198 R CA 0.023 56.154 56.100 0.053 0.000 1.097 198 R CB 0.905 31.232 30.300 0.046 0.000 1.018 198 R HN 0.436 nan 8.270 nan 0.000 0.483 199 A N 3.546 126.375 122.820 0.014 0.000 2.466 199 A HA 0.534 4.854 4.320 0.000 0.000 0.291 199 A C 0.292 177.871 177.584 -0.010 0.000 1.234 199 A CA -0.043 51.986 52.037 -0.013 0.000 0.752 199 A CB 0.783 19.754 19.000 -0.048 0.000 1.153 199 A HN 1.181 nan 8.150 nan 0.000 0.458 200 G N 1.828 110.628 108.800 -0.000 0.000 2.625 200 G HA2 -0.200 3.760 3.960 0.000 0.000 0.311 200 G HA3 -0.200 3.760 3.960 0.000 0.000 0.311 200 G C -0.348 174.564 174.900 0.020 0.000 1.324 200 G CA 0.069 45.173 45.100 0.007 0.000 0.918 200 G HN 0.789 nan 8.290 nan 0.000 0.556 201 D N 1.293 121.706 120.400 0.023 0.000 2.434 201 D HA 0.176 4.816 4.640 0.000 0.000 0.252 201 D C 1.391 177.723 176.300 0.053 0.000 1.185 201 D CA 0.965 54.986 54.000 0.035 0.000 0.886 201 D CB 0.419 41.236 40.800 0.029 0.000 1.148 201 D HN 0.682 nan 8.370 nan 0.000 0.483 202 N N 0.665 119.415 118.700 0.082 0.000 2.741 202 N HA -0.239 4.501 4.740 0.000 0.000 0.251 202 N C -1.404 174.230 175.510 0.207 0.000 1.112 202 N CA 1.072 54.210 53.050 0.146 0.000 0.750 202 N CB -0.645 37.913 38.487 0.119 0.000 1.119 202 N HN 0.525 nan 8.380 nan 0.000 0.561 203 A N -0.935 121.957 122.820 0.121 0.000 2.401 203 A HA 0.900 5.221 4.320 0.000 0.000 0.310 203 A C -0.201 177.407 177.584 0.040 0.000 1.075 203 A CA -0.017 52.008 52.037 -0.021 0.000 0.746 203 A CB 1.667 20.618 19.000 -0.081 0.000 1.277 203 A HN 0.650 nan 8.150 nan 0.000 0.425 204 A N 1.349 124.125 122.820 -0.073 0.000 2.312 204 A HA 0.623 4.943 4.320 0.000 0.000 0.326 204 A C 0.241 177.797 177.584 -0.048 0.000 1.172 204 A CA -0.587 51.476 52.037 0.043 0.000 0.821 204 A CB 0.379 19.480 19.000 0.168 0.000 1.166 204 A HN 0.887 nan 8.150 nan 0.000 0.493 205 K N 1.041 121.438 120.400 -0.005 0.000 2.489 205 K HA 0.328 4.648 4.320 0.000 0.000 0.278 205 K C -0.374 176.225 176.600 -0.002 0.000 1.000 205 K CA 0.306 56.581 56.287 -0.020 0.000 1.012 205 K CB 0.100 32.605 32.500 0.009 0.000 0.903 205 K HN 0.642 nan 8.250 nan 0.000 0.485 206 V N 0.094 120.000 119.914 -0.014 0.000 3.159 206 V HA 0.651 4.771 4.120 0.000 0.000 0.308 206 V C -0.702 175.530 176.094 0.230 0.000 1.190 206 V CA -0.993 61.362 62.300 0.092 0.000 1.037 206 V CB 1.615 33.507 31.823 0.116 0.000 1.060 206 V HN 0.894 nan 8.190 nan 0.000 0.437 207 S N 1.335 117.228 115.700 0.321 0.000 2.667 207 S HA 0.928 5.398 4.470 0.000 0.000 0.292 207 S C -1.364 173.419 174.600 0.305 0.000 1.126 207 S CA -0.771 57.643 58.200 0.357 0.000 0.881 207 S CB 2.058 65.374 63.200 0.194 0.000 1.132 207 S HN 1.312 nan 8.310 nan 0.000 0.492 208 L N 0.959 122.265 121.223 0.138 0.000 2.386 208 L HA 0.649 4.989 4.340 0.000 0.000 0.271 208 L C -0.804 176.071 176.870 0.009 0.000 0.993 208 L CA -0.384 54.410 54.840 -0.078 0.000 0.819 208 L CB 1.901 43.571 42.059 -0.647 0.000 1.294 208 L HN 0.914 nan 8.230 nan 0.000 0.414 209 K N 5.055 125.476 120.400 0.034 0.000 2.339 209 K HA 0.547 4.867 4.320 0.000 0.000 0.264 209 K C -0.974 175.669 176.600 0.072 0.000 0.986 209 K CA -0.600 55.731 56.287 0.073 0.000 0.866 209 K CB 0.813 33.378 32.500 0.107 0.000 1.103 209 K HN 0.647 nan 8.250 nan 0.000 0.441 210 L N 2.409 123.664 121.223 0.053 0.000 2.475 210 L HA 0.139 4.479 4.340 0.000 0.000 0.253 210 L C 1.775 178.697 176.870 0.087 0.000 1.198 210 L CA -0.078 54.789 54.840 0.046 0.000 0.814 210 L CB 0.429 42.512 42.059 0.040 0.000 1.134 210 L HN 0.773 nan 8.230 nan 0.000 0.478 211 E N 0.635 120.890 120.200 0.091 0.000 2.204 211 E HA -0.236 4.114 4.350 0.000 0.000 0.195 211 E C 0.848 177.488 176.600 0.068 0.000 0.990 211 E CA 1.477 57.940 56.400 0.105 0.000 0.821 211 E CB 0.147 29.917 29.700 0.116 0.000 0.750 211 E HN 0.821 nan 8.360 nan 0.000 0.477 212 D N -1.737 118.695 120.400 0.053 0.000 2.328 212 D HA 0.074 4.715 4.640 0.000 0.000 0.226 212 D C 1.192 177.511 176.300 0.032 0.000 1.066 212 D CA 0.697 54.719 54.000 0.036 0.000 0.861 212 D CB 0.306 41.125 40.800 0.032 0.000 0.912 212 D HN 0.238 nan 8.370 nan 0.000 0.521 213 G N 0.003 108.828 108.800 0.041 0.000 2.205 213 G HA2 -0.331 3.630 3.960 0.000 0.000 0.261 213 G HA3 -0.331 3.630 3.960 0.000 0.000 0.261 213 G C 0.584 175.503 174.900 0.031 0.000 0.980 213 G CA 0.542 45.660 45.100 0.031 0.000 0.632 213 G HN 0.847 nan 8.290 nan 0.000 0.533 214 S N -0.207 115.515 115.700 0.036 0.000 2.608 214 S HA 0.633 5.103 4.470 0.000 0.000 0.261 214 S C 0.015 174.643 174.600 0.047 0.000 1.314 214 S CA -0.245 57.976 58.200 0.035 0.000 0.992 214 S CB 1.552 64.772 63.200 0.033 0.000 0.935 214 S HN 0.295 nan 8.310 nan 0.000 0.564 215 Q N 1.089 120.914 119.800 0.041 0.000 2.340 215 Q HA 0.285 4.625 4.340 0.000 0.000 0.259 215 Q C -1.277 174.761 176.000 0.063 0.000 0.964 215 Q CA -0.433 55.401 55.803 0.052 0.000 0.900 215 Q CB 1.210 29.967 28.738 0.032 0.000 1.228 215 Q HN 0.785 nan 8.270 nan 0.000 0.449 216 Y N 6.211 126.483 120.300 -0.046 0.000 2.632 216 Y HA 0.019 4.569 4.550 0.000 0.000 0.329 216 Y C -1.173 174.718 175.900 -0.014 0.000 1.174 216 Y CA -1.233 56.831 58.100 -0.061 0.000 1.469 216 Y CB 0.777 39.141 38.460 -0.160 0.000 1.242 216 Y HN 0.482 nan 8.280 nan 0.000 0.540 217 P HA -0.109 nan 4.420 nan 0.000 0.239 217 P C 0.859 177.985 177.300 -0.290 0.000 1.184 217 P CA 1.179 64.083 63.100 -0.327 0.000 0.760 217 P CB 0.432 31.940 31.700 -0.320 0.000 0.884 218 L N -0.760 120.236 121.223 -0.378 0.000 2.445 218 L HA 0.150 4.490 4.340 0.000 0.000 0.207 218 L C 0.633 177.639 176.870 0.226 0.000 1.053 218 L CA 0.127 54.947 54.840 -0.034 0.000 0.841 218 L CB -0.249 41.810 42.059 0.001 0.000 1.074 218 L HN 0.071 nan 8.230 nan 0.000 0.479 219 E N -0.085 120.422 120.200 0.512 0.000 7.681 219 E HA -0.101 4.250 4.350 0.000 0.000 0.461 219 E C -0.899 175.774 176.600 0.122 0.000 0.454 219 E CA 0.359 57.037 56.400 0.462 0.000 0.808 219 E CB -1.135 28.692 29.700 0.213 0.000 0.972 219 E HN 0.232 nan 8.360 nan 0.000 0.263 220 G N 2.576 111.125 108.800 -0.418 0.000 3.021 220 G HA2 0.727 4.687 3.960 0.000 0.000 0.290 220 G HA3 0.727 4.687 3.960 0.000 0.000 0.290 220 G C -1.073 173.508 174.900 -0.533 0.000 1.291 220 G CA -0.635 44.053 45.100 -0.688 0.000 0.834 220 G HN 0.762 nan 8.290 nan 0.000 0.564 221 R N -0.843 119.383 120.500 -0.457 0.000 2.532 221 R HA 0.711 5.051 4.340 0.000 0.000 0.295 221 R C -1.297 174.822 176.300 -0.302 0.000 0.968 221 R CA -0.812 55.117 56.100 -0.286 0.000 0.916 221 R CB 2.039 32.234 30.300 -0.174 0.000 1.124 221 R HN 0.343 nan 8.270 nan 0.000 0.463 222 L N 1.969 123.014 121.223 -0.296 0.000 2.262 222 L HA 0.303 4.643 4.340 0.000 0.000 0.288 222 L C -0.615 175.916 176.870 -0.565 0.000 1.035 222 L CA -0.144 54.475 54.840 -0.369 0.000 0.820 222 L CB 1.094 42.932 42.059 -0.368 0.000 1.204 222 L HN 0.653 nan 8.230 nan 0.000 0.424 223 E N 4.312 124.283 120.200 -0.382 0.000 2.259 223 E HA 0.122 4.472 4.350 0.000 0.000 0.281 223 E C -0.061 176.343 176.600 -0.326 0.000 1.027 223 E CA 0.121 56.346 56.400 -0.291 0.000 0.838 223 E CB 0.898 30.529 29.700 -0.114 0.000 1.066 223 E HN 0.640 nan 8.360 nan 0.000 0.401 224 F N 0.683 120.628 119.950 -0.009 0.000 2.754 224 F HA 0.005 4.531 4.527 -0.001 0.000 0.297 224 F C 1.638 177.427 175.800 -0.017 0.000 1.122 224 F CA -0.269 57.724 58.000 -0.011 0.000 1.400 224 F CB 0.682 39.679 39.000 -0.005 0.000 1.117 224 F HN 0.301 nan 8.300 nan 0.000 0.587 225 S N 1.994 117.765 115.700 0.119 0.000 2.596 225 S HA -0.045 4.425 4.470 0.000 0.000 0.298 225 S C -0.005 174.605 174.600 0.017 0.000 1.255 225 S CA -0.670 57.562 58.200 0.053 0.000 1.083 225 S CB -0.268 62.942 63.200 0.017 0.000 0.837 225 S HN 0.338 nan 8.310 nan 0.000 0.499 226 E N 3.971 124.182 120.200 0.018 0.000 2.338 226 E HA 0.331 4.681 4.350 0.000 0.000 0.272 226 E C 0.435 177.014 176.600 -0.035 0.000 1.029 226 E CA -0.775 55.623 56.400 -0.003 0.000 0.872 226 E CB 0.913 30.618 29.700 0.008 0.000 1.015 226 E HN 0.243 nan 8.360 nan 0.000 0.417 227 V N 1.542 121.421 119.914 -0.058 0.000 2.788 227 V HA 0.094 4.214 4.120 0.000 0.000 0.241 227 V C 0.480 176.535 176.094 -0.066 0.000 1.083 227 V CA 1.145 63.394 62.300 -0.085 0.000 1.103 227 V CB -0.045 31.691 31.823 -0.146 0.000 0.800 227 V HN 0.827 nan 8.190 nan 0.000 0.476 228 S N -0.759 114.909 115.700 -0.053 0.000 2.588 228 S HA 0.801 5.271 4.470 0.000 0.000 0.275 228 S C -1.121 173.465 174.600 -0.023 0.000 1.130 228 S CA -0.632 57.546 58.200 -0.037 0.000 0.855 228 S CB 2.372 65.548 63.200 -0.040 0.000 1.116 228 S HN -0.007 nan 8.310 nan 0.000 0.472 229 V N 0.959 120.862 119.914 -0.017 0.000 2.769 229 V HA 0.578 4.698 4.120 0.000 0.000 0.312 229 V C -0.990 175.098 176.094 -0.009 0.000 1.061 229 V CA -0.714 61.580 62.300 -0.010 0.000 0.931 229 V CB 1.811 33.630 31.823 -0.007 0.000 1.010 229 V HN 0.993 nan 8.190 nan 0.000 0.433 230 D N 2.119 122.515 120.400 -0.006 0.000 2.412 230 D HA 0.201 4.841 4.640 0.000 0.000 0.224 230 D C 0.964 177.263 176.300 -0.002 0.000 1.093 230 D CA -0.166 53.832 54.000 -0.004 0.000 0.850 230 D CB 1.401 42.200 40.800 -0.002 0.000 1.046 230 D HN 0.619 nan 8.370 nan 0.000 0.507 231 E N 2.673 122.871 120.200 -0.003 0.000 2.160 231 E HA -0.123 4.228 4.350 0.000 0.000 0.195 231 E C 1.462 178.062 176.600 -0.001 0.000 0.991 231 E CA 0.703 57.102 56.400 -0.002 0.000 0.810 231 E CB 0.059 29.757 29.700 -0.003 0.000 0.742 231 E HN 0.721 nan 8.360 nan 0.000 0.466 232 G N 0.801 109.600 108.800 -0.001 0.000 2.950 232 G HA2 -0.263 3.698 3.960 0.000 0.000 0.190 232 G HA3 -0.263 3.698 3.960 0.000 0.000 0.190 232 G C 0.587 175.489 174.900 0.002 0.000 1.458 232 G CA 1.709 46.809 45.100 0.000 0.000 0.800 232 G HN 0.425 nan 8.290 nan 0.000 0.685 233 T N -1.297 113.258 114.554 0.003 0.000 2.888 233 T HA 0.440 4.790 4.350 0.000 0.000 0.301 233 T C 1.125 175.827 174.700 0.004 0.000 1.001 233 T CA 0.174 62.277 62.100 0.005 0.000 1.147 233 T CB 1.540 70.412 68.868 0.007 0.000 0.931 233 T HN 0.641 nan 8.240 nan 0.000 0.541 234 G N 2.931 111.734 108.800 0.005 0.000 3.318 234 G HA2 0.236 4.196 3.960 0.000 0.000 0.230 234 G HA3 0.236 4.196 3.960 0.000 0.000 0.230 234 G C 0.501 175.404 174.900 0.005 0.000 1.317 234 G CA -0.601 44.502 45.100 0.004 0.000 1.197 234 G HN 0.728 nan 8.290 nan 0.000 0.514 235 S N -1.263 114.441 115.700 0.006 0.000 2.596 235 S HA 0.440 4.910 4.470 0.000 0.000 0.260 235 S C 0.236 174.840 174.600 0.006 0.000 1.336 235 S CA -0.157 58.048 58.200 0.008 0.000 0.993 235 S CB 1.326 64.531 63.200 0.009 0.000 0.923 235 S HN 0.167 nan 8.310 nan 0.000 0.567 236 V N 1.226 121.146 119.914 0.010 0.000 2.876 236 V HA 0.520 4.640 4.120 0.000 0.000 0.312 236 V C -0.288 175.809 176.094 0.004 0.000 1.085 236 V CA -0.860 61.445 62.300 0.008 0.000 0.945 236 V CB 2.095 33.931 31.823 0.021 0.000 1.017 236 V HN 0.816 nan 8.190 nan 0.000 0.428 237 T N 5.351 119.898 114.554 -0.011 0.000 2.797 237 T HA 0.785 5.136 4.350 0.000 0.000 0.279 237 T C -0.305 174.373 174.700 -0.037 0.000 0.991 237 T CA -0.220 61.865 62.100 -0.025 0.000 0.979 237 T CB 1.134 69.977 68.868 -0.042 0.000 0.943 237 T HN 0.752 nan 8.240 nan 0.000 0.444 238 I N -0.187 120.359 120.570 -0.040 0.000 3.239 238 I HA 0.797 4.967 4.170 0.000 0.000 0.314 238 I C -1.143 174.914 176.117 -0.101 0.000 1.126 238 I CA -1.644 59.617 61.300 -0.064 0.000 0.973 238 I CB 2.378 40.367 38.000 -0.019 0.000 1.252 238 I HN 0.371 nan 8.210 nan 0.000 0.463 239 R N 1.699 122.115 120.500 -0.140 0.000 2.628 239 R HA 0.749 5.090 4.340 0.000 0.000 0.288 239 R C -0.851 175.408 176.300 -0.068 0.000 0.980 239 R CA -0.767 55.252 56.100 -0.135 0.000 0.891 239 R CB 2.237 32.325 30.300 -0.352 0.000 1.188 239 R HN 0.876 nan 8.270 nan 0.000 0.450 240 A N 2.245 125.079 122.820 0.024 0.000 2.302 240 A HA 0.576 4.896 4.320 0.000 0.000 0.285 240 A C -0.376 177.312 177.584 0.173 0.000 1.105 240 A CA -0.465 51.588 52.037 0.027 0.000 0.816 240 A CB 0.947 20.024 19.000 0.128 0.000 1.067 240 A HN 0.407 nan 8.150 nan 0.000 0.489 241 V N 1.823 121.728 119.914 -0.015 0.000 2.444 241 V HA 0.474 4.594 4.120 0.000 0.000 0.294 241 V C -1.123 174.796 176.094 -0.292 0.000 1.022 241 V CA -0.134 62.184 62.300 0.030 0.000 0.850 241 V CB 0.731 32.597 31.823 0.073 0.000 0.992 241 V HN 0.706 nan 8.190 nan 0.000 0.426 242 F N 5.215 125.143 119.950 -0.036 0.000 2.508 242 F HA 0.641 5.168 4.527 0.001 0.000 0.325 242 F C -2.232 173.527 175.800 -0.068 0.000 1.090 242 F CA -2.600 55.377 58.000 -0.038 0.000 0.945 242 F CB 2.180 41.124 39.000 -0.092 0.000 1.156 242 F HN 0.302 nan 8.300 nan 0.000 0.463 243 P HA 0.107 nan 4.420 nan 0.000 0.271 243 P C -0.606 176.806 177.300 0.187 0.000 1.216 243 P CA 0.003 63.160 63.100 0.095 0.000 0.776 243 P CB 0.535 32.291 31.700 0.093 0.000 0.881 244 N N 2.482 121.231 118.700 0.082 0.000 2.646 244 N HA 0.163 4.904 4.740 0.000 0.000 0.296 244 N C -1.942 173.603 175.510 0.059 0.000 1.886 244 N CA -1.805 51.306 53.050 0.103 0.000 0.855 244 N CB 0.170 38.659 38.487 0.004 0.000 1.336 244 N HN 0.137 nan 8.380 nan 0.000 0.496 245 P HA 0.016 nan 4.420 nan 0.000 0.229 245 P C -0.322 176.989 177.300 0.018 0.000 1.160 245 P CA 0.978 64.088 63.100 0.017 0.000 0.777 245 P CB 0.210 31.915 31.700 0.008 0.000 0.814 246 N N -0.524 118.199 118.700 0.038 0.000 2.275 246 N HA 0.104 4.844 4.740 0.000 0.000 0.236 246 N C -0.167 175.364 175.510 0.036 0.000 1.154 246 N CA -0.283 52.785 53.050 0.029 0.000 0.866 246 N CB -0.419 38.082 38.487 0.024 0.000 1.093 246 N HN -0.174 nan 8.380 nan 0.000 0.515 247 N N 1.039 119.760 118.700 0.035 0.000 2.681 247 N HA -0.225 4.515 4.740 0.000 0.000 0.250 247 N C 0.523 176.051 175.510 0.030 0.000 1.133 247 N CA 0.746 53.810 53.050 0.022 0.000 0.732 247 N CB -0.525 37.968 38.487 0.009 0.000 1.107 247 N HN 0.505 nan 8.380 nan 0.000 0.559 248 E N -0.530 119.711 120.200 0.067 0.000 2.085 248 E HA -0.137 4.213 4.350 0.000 0.000 0.194 248 E C 0.320 176.934 176.600 0.023 0.000 0.994 248 E CA 0.845 57.291 56.400 0.077 0.000 0.801 248 E CB 0.039 29.847 29.700 0.179 0.000 0.743 248 E HN 0.475 nan 8.360 nan 0.000 0.453 249 L N 1.498 122.704 121.223 -0.027 0.000 2.350 249 L HA 0.371 4.711 4.340 0.000 0.000 0.275 249 L C -0.100 176.729 176.870 -0.068 0.000 1.099 249 L CA -0.311 54.465 54.840 -0.105 0.000 0.808 249 L CB 0.702 42.611 42.059 -0.250 0.000 1.149 249 L HN -0.009 nan 8.230 nan 0.000 0.442 250 L N 2.583 123.766 121.223 -0.065 0.000 2.393 250 L HA 0.557 4.897 4.340 0.000 0.000 0.260 250 L C -2.416 174.418 176.870 -0.060 0.000 1.002 250 L CA -2.089 52.723 54.840 -0.047 0.000 0.818 250 L CB 2.352 44.395 42.059 -0.027 0.000 1.369 250 L HN 0.308 nan 8.230 nan 0.000 0.412 251 P HA 0.055 nan 4.420 nan 0.000 0.269 251 P C 0.742 177.987 177.300 -0.093 0.000 1.211 251 P CA 0.921 63.985 63.100 -0.060 0.000 0.781 251 P CB 0.530 32.209 31.700 -0.035 0.000 0.877 252 G N -0.327 108.385 108.800 -0.146 0.000 2.234 252 G HA2 -0.307 3.654 3.960 0.000 0.000 0.260 252 G HA3 -0.307 3.654 3.960 0.000 0.000 0.260 252 G C 0.231 174.915 174.900 -0.359 0.000 0.987 252 G CA 0.087 45.049 45.100 -0.231 0.000 0.625 252 G HN 0.459 nan 8.290 nan 0.000 0.532 253 M N 0.499 119.954 119.600 -0.241 0.000 2.248 253 M HA 0.431 4.911 4.480 0.000 0.000 0.345 253 M C -0.015 176.093 176.300 -0.320 0.000 1.243 253 M CA 0.320 55.505 55.300 -0.192 0.000 1.090 253 M CB 0.153 32.694 32.600 -0.099 0.000 1.683 253 M HN 0.091 nan 8.290 nan 0.000 0.450 254 F N 2.999 122.912 119.950 -0.061 0.000 2.424 254 F HA 0.507 5.035 4.527 0.001 0.000 0.356 254 F C 0.315 176.049 175.800 -0.110 0.000 1.110 254 F CA -0.633 57.315 58.000 -0.087 0.000 1.161 254 F CB 0.458 39.423 39.000 -0.058 0.000 1.115 254 F HN 0.315 nan 8.300 nan 0.000 0.507 255 V N -0.110 119.772 119.914 -0.054 0.000 3.167 255 V HA 0.607 4.727 4.120 0.000 0.000 0.310 255 V C -1.145 174.770 176.094 -0.299 0.000 1.207 255 V CA -0.912 61.328 62.300 -0.099 0.000 1.059 255 V CB 2.506 34.246 31.823 -0.139 0.000 1.079 255 V HN 0.661 nan 8.190 nan 0.000 0.446 256 H N 0.723 119.796 119.070 0.005 0.000 2.823 256 H HA 0.711 5.267 4.556 0.001 0.000 0.332 256 H C -0.159 175.185 175.328 0.026 0.000 0.980 256 H CA 0.116 56.180 56.048 0.026 0.000 1.286 256 H CB 1.965 31.748 29.762 0.035 0.000 1.541 256 H HN 1.146 nan 8.280 nan 0.000 0.521 257 A N 3.951 126.851 122.820 0.133 0.000 2.409 257 A HA 0.234 4.554 4.320 0.000 0.000 0.267 257 A C 0.085 177.771 177.584 0.169 0.000 1.127 257 A CA -0.386 51.750 52.037 0.166 0.000 0.795 257 A CB 0.239 19.337 19.000 0.164 0.000 1.061 257 A HN 0.707 nan 8.150 nan 0.000 0.502 258 Q N 2.047 121.947 119.800 0.167 0.000 2.347 258 Q HA 0.551 4.891 4.340 0.000 0.000 0.262 258 Q C -1.257 174.816 176.000 0.122 0.000 0.980 258 Q CA -0.064 55.818 55.803 0.131 0.000 0.867 258 Q CB 1.910 30.715 28.738 0.113 0.000 1.242 258 Q HN 0.708 nan 8.270 nan 0.000 0.453 259 L N 2.579 123.866 121.223 0.106 0.000 2.296 259 L HA 0.321 4.662 4.340 0.000 0.000 0.286 259 L C -0.066 176.852 176.870 0.079 0.000 1.023 259 L CA -0.517 54.382 54.840 0.097 0.000 0.812 259 L CB 1.463 43.588 42.059 0.111 0.000 1.223 259 L HN 0.464 nan 8.230 nan 0.000 0.421 260 Q N 2.785 122.628 119.800 0.071 0.000 2.314 260 Q HA 0.136 4.476 4.340 0.000 0.000 0.257 260 Q C -0.141 175.891 176.000 0.053 0.000 0.975 260 Q CA -0.022 55.815 55.803 0.056 0.000 0.933 260 Q CB 1.197 29.965 28.738 0.051 0.000 1.195 260 Q HN 0.549 nan 8.270 nan 0.000 0.426 261 E N 1.721 121.948 120.200 0.046 0.000 2.501 261 E HA 0.200 4.550 4.350 0.000 0.000 0.200 261 E C 0.423 177.041 176.600 0.029 0.000 1.016 261 E CA -0.014 56.410 56.400 0.040 0.000 0.921 261 E CB 0.803 30.526 29.700 0.039 0.000 1.034 261 E HN 0.903 nan 8.360 nan 0.000 0.468 262 G N 0.840 109.657 108.800 0.028 0.000 2.782 262 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 262 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 262 G C -0.132 174.779 174.900 0.018 0.000 1.372 262 G CA -0.467 44.646 45.100 0.022 0.000 0.862 262 G HN 0.325 nan 8.290 nan 0.000 0.547 263 V N -2.422 117.501 119.914 0.015 0.000 2.547 263 V HA 0.813 4.933 4.120 0.000 0.000 0.299 263 V C 0.376 176.477 176.094 0.011 0.000 1.040 263 V CA -0.945 61.363 62.300 0.013 0.000 0.913 263 V CB 1.813 33.643 31.823 0.011 0.000 0.992 263 V HN 0.871 nan 8.190 nan 0.000 0.449 264 K N 2.675 123.081 120.400 0.010 0.000 2.316 264 K HA 0.331 4.652 4.320 0.000 0.000 0.267 264 K C 0.627 177.231 176.600 0.007 0.000 1.025 264 K CA -0.652 55.639 56.287 0.008 0.000 0.896 264 K CB 1.428 33.933 32.500 0.008 0.000 1.124 264 K HN 0.786 nan 8.250 nan 0.000 0.451 265 Q N 1.619 121.422 119.800 0.006 0.000 1.948 265 Q HA -0.084 4.256 4.340 0.000 0.000 0.205 265 Q C -0.088 175.914 176.000 0.004 0.000 0.992 265 Q CA 1.550 57.356 55.803 0.005 0.000 0.849 265 Q CB 0.142 28.882 28.738 0.005 0.000 0.918 265 Q HN 0.378 nan 8.270 nan 0.000 0.421 266 K N 0.581 120.984 120.400 0.004 0.000 2.263 266 K HA 0.571 4.891 4.320 0.000 0.000 0.272 266 K C -0.976 175.626 176.600 0.004 0.000 1.033 266 K CA -0.209 56.080 56.287 0.003 0.000 0.884 266 K CB 1.647 34.149 32.500 0.003 0.000 1.107 266 K HN 0.100 nan 8.250 nan 0.000 0.460 267 A N 4.433 127.255 122.820 0.004 0.000 2.422 267 A HA 0.652 4.972 4.320 0.000 0.000 0.302 267 A C -0.847 176.739 177.584 0.003 0.000 1.041 267 A CA -0.788 51.251 52.037 0.004 0.000 0.708 267 A CB 1.012 20.015 19.000 0.005 0.000 1.257 267 A HN 0.517 nan 8.150 nan 0.000 0.414 268 I N 3.793 124.365 120.570 0.003 0.000 2.382 268 I HA 0.381 4.551 4.170 0.000 0.000 0.286 268 I C -0.390 175.728 176.117 0.003 0.000 1.002 268 I CA -0.067 61.235 61.300 0.003 0.000 1.135 268 I CB 0.695 38.696 38.000 0.002 0.000 1.288 268 I HN 0.594 nan 8.210 nan 0.000 0.448 269 L N 0.000 121.225 121.223 0.003 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.842 54.840 0.003 0.000 0.813 269 L CB 0.000 42.061 42.059 0.004 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502