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 2izo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLVKDVKRE LSFSELKGKR VSIDGYNALY QFLAAIRQPX XXPLMDSQGR DATA SEQUENCE VTSHLSGLFY RTINILEEGV IPIYVFDGXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSNIMVE ESKKLLRAMG IPIVQAPSEG DATA SEQUENCE EAEAAYLNKL GLSWAAASQD YDAILFGAKR LVRNLTIXXX XXXXXXXXYV DATA SEQUENCE EIKPELIETE ILLKKLGITR EQLIDIGILI GTDYNPDGIR GIGPERALKI DATA SEQUENCE IKKYGKIXXX XXXXXXXXXX XXXXIDEIRG LFLNPQVVKP EXALDLNEPN DATA SEQUENCE GEDIINILVY EHNFSEERVK NGIERLTKAI KEAKGASRQT GLDRWF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 D N 1.222 121.617 120.400 -0.007 0.000 2.434 2 D HA 0.462 5.096 4.640 -0.009 0.000 0.288 2 D C -0.537 175.702 176.300 -0.102 0.000 1.083 2 D CA 0.442 54.431 54.000 -0.018 0.000 0.903 2 D CB 1.023 41.853 40.800 0.049 0.000 1.476 2 D HN 0.553 nan 8.370 nan 0.000 0.502 3 L N 1.867 122.952 121.223 -0.230 0.000 2.471 3 L HA 0.378 4.713 4.340 -0.009 0.000 0.263 3 L C -0.701 175.897 176.870 -0.453 0.000 0.985 3 L CA -0.765 53.813 54.840 -0.436 0.000 0.868 3 L CB 2.347 43.986 42.059 -0.700 0.000 1.203 3 L HN 0.048 nan 8.230 nan 0.000 0.429 4 V N -0.357 119.409 119.914 -0.246 0.000 2.778 4 V HA 0.305 4.419 4.120 -0.009 0.000 0.356 4 V C 0.280 176.291 176.094 -0.138 0.000 1.283 4 V CA -0.487 61.710 62.300 -0.170 0.000 1.247 4 V CB 0.082 31.848 31.823 -0.094 0.000 1.408 4 V HN 0.658 nan 8.190 nan 0.000 0.620 5 K N 1.185 121.483 120.400 -0.171 0.000 3.095 5 K HA 0.458 4.772 4.320 -0.009 0.000 0.220 5 K C -0.862 175.664 176.600 -0.123 0.000 1.216 5 K CA -0.187 56.023 56.287 -0.127 0.000 1.167 5 K CB 0.411 32.836 32.500 -0.126 0.000 1.199 5 K HN 0.447 nan 8.250 nan 0.000 0.458 6 D N 1.626 121.957 120.400 -0.115 0.000 2.696 6 D HA 0.112 4.746 4.640 -0.009 0.000 0.251 6 D C -0.709 175.563 176.300 -0.046 0.000 1.188 6 D CA -0.516 53.434 54.000 -0.083 0.000 0.876 6 D CB 2.443 43.186 40.800 -0.095 0.000 1.334 6 D HN 0.011 nan 8.370 nan 0.000 0.540 7 V N 0.059 119.954 119.914 -0.033 0.000 2.347 7 V HA 0.776 4.891 4.120 -0.009 0.000 0.280 7 V C -0.800 175.289 176.094 -0.008 0.000 1.021 7 V CA -0.627 61.663 62.300 -0.017 0.000 0.847 7 V CB 0.833 32.646 31.823 -0.017 0.000 0.990 7 V HN 0.387 nan 8.190 nan 0.000 0.444 8 K N 4.004 124.406 120.400 0.003 0.000 2.469 8 K HA 0.874 5.188 4.320 -0.009 0.000 0.254 8 K C -0.813 175.796 176.600 0.014 0.000 0.939 8 K CA -1.042 55.254 56.287 0.013 0.000 0.812 8 K CB 1.721 34.240 32.500 0.032 0.000 1.301 8 K HN 0.759 nan 8.250 nan 0.000 0.433 9 R N -0.283 120.226 120.500 0.014 0.000 2.604 9 R HA 0.400 4.734 4.340 -0.009 0.000 0.287 9 R C -0.517 175.788 176.300 0.007 0.000 0.970 9 R CA -0.959 55.148 56.100 0.011 0.000 0.946 9 R CB 0.381 30.689 30.300 0.014 0.000 1.127 9 R HN 0.838 nan 8.270 nan 0.000 0.473 10 E N 3.086 123.284 120.200 -0.004 0.000 2.374 10 E HA 0.370 4.714 4.350 -0.009 0.000 0.260 10 E C -0.622 175.960 176.600 -0.030 0.000 1.101 10 E CA -0.960 55.425 56.400 -0.024 0.000 0.907 10 E CB 0.862 30.542 29.700 -0.032 0.000 1.014 10 E HN 0.620 nan 8.360 nan 0.000 0.427 11 L N -0.708 120.475 121.223 -0.067 0.000 2.408 11 L HA 0.550 4.885 4.340 -0.009 0.000 0.268 11 L C -0.348 176.424 176.870 -0.162 0.000 0.986 11 L CA -1.033 53.764 54.840 -0.071 0.000 0.820 11 L CB 2.180 44.226 42.059 -0.022 0.000 1.303 11 L HN 0.719 nan 8.230 nan 0.000 0.411 12 S N 1.466 117.098 115.700 -0.112 0.000 2.585 12 S HA 0.321 4.785 4.470 -0.009 0.000 0.273 12 S C 0.688 175.211 174.600 -0.128 0.000 1.339 12 S CA -0.374 57.753 58.200 -0.121 0.000 1.028 12 S CB 0.470 63.660 63.200 -0.017 0.000 0.906 12 S HN 0.588 nan 8.310 nan 0.000 0.528 13 F N 1.282 121.229 119.950 -0.004 0.000 2.408 13 F HA -0.026 4.498 4.527 -0.006 0.000 0.300 13 F C 2.729 178.505 175.800 -0.039 0.000 1.090 13 F CA 0.968 58.956 58.000 -0.019 0.000 1.427 13 F CB -0.941 38.052 39.000 -0.011 0.000 1.070 13 F HN 0.592 nan 8.300 nan 0.000 0.549 14 S N 0.105 115.880 115.700 0.125 0.000 2.359 14 S HA -0.277 4.187 4.470 -0.009 0.000 0.223 14 S C 2.467 177.063 174.600 -0.008 0.000 1.039 14 S CA 1.770 59.999 58.200 0.049 0.000 1.042 14 S CB -0.675 62.547 63.200 0.036 0.000 0.915 14 S HN 0.578 nan 8.310 nan 0.000 0.439 15 E N 0.268 120.450 120.200 -0.030 0.000 2.274 15 E HA 0.058 4.403 4.350 -0.009 0.000 0.194 15 E C 1.741 178.227 176.600 -0.190 0.000 0.996 15 E CA 0.885 57.231 56.400 -0.089 0.000 0.840 15 E CB -0.555 29.116 29.700 -0.047 0.000 0.772 15 E HN 0.330 nan 8.360 nan 0.000 0.491 16 L N -0.114 121.037 121.223 -0.119 0.000 2.529 16 L HA 0.280 4.615 4.340 -0.009 0.000 0.223 16 L C 1.135 177.923 176.870 -0.136 0.000 1.113 16 L CA 0.549 55.294 54.840 -0.159 0.000 0.861 16 L CB -0.059 41.998 42.059 -0.004 0.000 1.012 16 L HN 0.146 nan 8.230 nan 0.000 0.461 17 K N -0.042 120.311 120.400 -0.079 0.000 2.451 17 K HA 0.318 4.633 4.320 -0.009 0.000 0.280 17 K C 0.917 177.446 176.600 -0.119 0.000 1.020 17 K CA 0.873 57.121 56.287 -0.065 0.000 1.008 17 K CB -0.025 32.455 32.500 -0.034 0.000 0.917 17 K HN 0.317 nan 8.250 nan 0.000 0.478 18 G N 3.359 112.103 108.800 -0.094 0.000 2.182 18 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.248 18 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.248 18 G C -0.671 174.154 174.900 -0.126 0.000 1.042 18 G CA 0.102 45.145 45.100 -0.094 0.000 0.775 18 G HN 0.562 nan 8.290 nan 0.000 0.501 19 K N 0.020 120.337 120.400 -0.138 0.000 2.426 19 K HA 0.462 4.776 4.320 -0.009 0.000 0.254 19 K C 0.324 176.910 176.600 -0.024 0.000 0.936 19 K CA -0.954 55.242 56.287 -0.151 0.000 0.801 19 K CB 1.883 34.135 32.500 -0.413 0.000 1.139 19 K HN 0.212 nan 8.250 nan 0.000 0.424 20 R N 1.400 121.924 120.500 0.040 0.000 2.389 20 R HA 0.262 4.596 4.340 -0.009 0.000 0.295 20 R C -0.432 175.935 176.300 0.112 0.000 1.075 20 R CA -0.329 55.809 56.100 0.063 0.000 1.005 20 R CB 0.741 31.078 30.300 0.061 0.000 0.987 20 R HN 0.218 nan 8.270 nan 0.000 0.452 21 V N 2.196 122.149 119.914 0.066 0.000 2.531 21 V HA 0.120 4.234 4.120 -0.009 0.000 0.301 21 V C -0.161 175.927 176.094 -0.009 0.000 1.034 21 V CA -0.611 61.727 62.300 0.064 0.000 0.865 21 V CB 2.152 34.014 31.823 0.063 0.000 0.995 21 V HN 0.758 nan 8.190 nan 0.000 0.424 22 S N 5.990 121.686 115.700 -0.007 0.000 3.530 22 S HA 0.424 4.888 4.470 -0.009 0.000 0.279 22 S C 0.106 174.651 174.600 -0.091 0.000 1.280 22 S CA -0.208 57.967 58.200 -0.043 0.000 0.946 22 S CB -0.693 62.497 63.200 -0.016 0.000 1.501 22 S HN 0.488 nan 8.310 nan 0.000 0.498 23 I N 2.288 122.747 120.570 -0.186 0.000 2.496 23 I HA 0.103 4.267 4.170 -0.009 0.000 0.285 23 I C 0.602 176.590 176.117 -0.215 0.000 1.080 23 I CA -0.521 60.625 61.300 -0.257 0.000 1.404 23 I CB 0.512 38.191 38.000 -0.536 0.000 1.403 23 I HN 0.282 nan 8.210 nan 0.000 0.539 24 D N 4.902 125.220 120.400 -0.138 0.000 2.383 24 D HA 0.120 4.755 4.640 -0.009 0.000 0.252 24 D C 1.118 177.361 176.300 -0.094 0.000 1.166 24 D CA 0.240 54.179 54.000 -0.101 0.000 0.879 24 D CB 1.631 42.408 40.800 -0.038 0.000 1.164 24 D HN 0.635 nan 8.370 nan 0.000 0.462 25 G N 3.059 111.733 108.800 -0.210 0.000 2.453 25 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.215 25 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.215 25 G C 1.132 176.049 174.900 0.028 0.000 1.201 25 G CA 0.680 45.563 45.100 -0.362 0.000 0.784 25 G HN 0.566 nan 8.290 nan 0.000 0.545 26 Y N 1.198 121.441 120.300 -0.095 0.000 2.128 26 Y HA -0.138 4.406 4.550 -0.010 0.000 0.284 26 Y C 2.833 178.774 175.900 0.068 0.000 1.154 26 Y CA 1.052 59.152 58.100 -0.001 0.000 1.149 26 Y CB -0.694 37.823 38.460 0.095 0.000 0.976 26 Y HN 0.189 nan 8.280 nan 0.000 0.505 27 N N 0.246 119.101 118.700 0.258 0.000 2.069 27 N HA -0.204 4.530 4.740 -0.009 0.000 0.191 27 N C 1.959 177.506 175.510 0.061 0.000 1.031 27 N CA 1.442 54.605 53.050 0.189 0.000 0.852 27 N CB -0.252 38.280 38.487 0.075 0.000 1.018 27 N HN 0.370 nan 8.380 nan 0.000 0.423 28 A N 1.514 124.329 122.820 -0.008 0.000 1.883 28 A HA -0.119 4.195 4.320 -0.009 0.000 0.217 28 A C 2.541 180.002 177.584 -0.205 0.000 1.186 28 A CA 1.145 53.091 52.037 -0.152 0.000 0.624 28 A CB -0.811 18.254 19.000 0.107 0.000 0.822 28 A HN 0.337 nan 8.150 nan 0.000 0.444 29 L N -2.306 118.933 121.223 0.026 0.000 1.994 29 L HA -0.216 4.118 4.340 -0.009 0.000 0.208 29 L C 2.626 179.511 176.870 0.025 0.000 1.071 29 L CA 1.729 56.616 54.840 0.079 0.000 0.745 29 L CB -0.874 41.141 42.059 -0.074 0.000 0.892 29 L HN 0.486 nan 8.230 nan 0.000 0.431 30 Y N -0.061 120.257 120.300 0.030 0.000 2.114 30 Y HA -0.318 4.226 4.550 -0.009 0.000 0.282 30 Y C 2.986 178.878 175.900 -0.013 0.000 1.165 30 Y CA 0.969 59.080 58.100 0.017 0.000 1.148 30 Y CB -0.241 38.225 38.460 0.011 0.000 0.972 30 Y HN 0.221 nan 8.280 nan 0.000 0.504 31 Q N -0.609 119.221 119.800 0.050 0.000 2.096 31 Q HA -0.188 4.146 4.340 -0.009 0.000 0.204 31 Q C 2.078 178.060 176.000 -0.031 0.000 0.982 31 Q CA 1.584 57.336 55.803 -0.086 0.000 0.850 31 Q CB -0.775 27.790 28.738 -0.289 0.000 0.901 31 Q HN 0.497 nan 8.270 nan 0.000 0.422 32 F N 0.248 120.261 119.950 0.106 0.000 2.325 32 F HA -0.044 4.478 4.527 -0.009 0.000 0.299 32 F C 2.223 178.064 175.800 0.067 0.000 1.090 32 F CA 0.399 58.452 58.000 0.088 0.000 1.392 32 F CB -0.593 38.467 39.000 0.099 0.000 1.053 32 F HN -0.008 nan 8.300 nan 0.000 0.521 33 L N -0.934 120.428 121.223 0.233 0.000 2.240 33 L HA -0.032 4.302 4.340 -0.009 0.000 0.211 33 L C 2.355 179.295 176.870 0.116 0.000 1.106 33 L CA 0.972 55.898 54.840 0.143 0.000 0.793 33 L CB -0.539 41.594 42.059 0.123 0.000 0.927 33 L HN 0.099 nan 8.230 nan 0.000 0.446 34 A N -1.033 121.861 122.820 0.122 0.000 2.220 34 A HA 0.378 4.693 4.320 -0.009 0.000 0.211 34 A C 1.995 179.625 177.584 0.076 0.000 1.176 34 A CA 0.845 52.934 52.037 0.087 0.000 0.834 34 A CB -0.069 18.977 19.000 0.076 0.000 0.868 34 A HN 0.312 nan 8.150 nan 0.000 0.488 35 A N 0.271 123.152 122.820 0.102 0.000 2.179 35 A HA 0.481 4.796 4.320 -0.009 0.000 0.224 35 A C 0.629 178.265 177.584 0.086 0.000 1.759 35 A CA 0.117 52.213 52.037 0.099 0.000 0.688 35 A CB -0.520 18.561 19.000 0.134 0.000 1.342 35 A HN 0.308 nan 8.150 nan 0.000 0.543 36 I N 1.184 121.818 120.570 0.106 0.000 2.517 36 I HA 0.238 4.402 4.170 -0.009 0.000 0.285 36 I C -0.168 175.965 176.117 0.027 0.000 1.106 36 I CA 0.426 61.761 61.300 0.059 0.000 1.402 36 I CB 0.246 38.274 38.000 0.047 0.000 1.399 36 I HN 0.287 nan 8.210 nan 0.000 0.535 37 R N 4.504 125.010 120.500 0.010 0.000 2.518 37 R HA 0.323 4.657 4.340 -0.009 0.000 0.296 37 R C 0.609 176.901 176.300 -0.014 0.000 1.080 37 R CA -0.248 55.850 56.100 -0.003 0.000 0.922 37 R CB 1.750 32.053 30.300 0.005 0.000 1.184 37 R HN 0.746 nan 8.270 nan 0.000 0.445 38 Q N 2.670 122.453 119.800 -0.028 0.000 2.020 38 Q HA 0.042 4.376 4.340 -0.009 0.000 0.198 38 Q C -0.568 175.419 176.000 -0.023 0.000 0.974 38 Q CA 1.065 56.848 55.803 -0.033 0.000 0.829 38 Q CB -1.224 27.484 28.738 -0.050 0.000 0.894 38 Q HN 0.519 nan 8.270 nan 0.000 0.433 44 L N 2.939 124.137 121.223 -0.041 0.000 2.433 44 L HA 0.371 4.706 4.340 -0.009 0.000 0.275 44 L C -0.065 176.770 176.870 -0.058 0.000 1.128 44 L CA 0.730 55.540 54.840 -0.050 0.000 0.875 44 L CB -0.211 41.814 42.059 -0.056 0.000 1.171 44 L HN 0.326 nan 8.230 nan 0.000 0.463 45 M N 3.483 123.054 119.600 -0.048 0.000 2.679 45 M HA 0.442 4.917 4.480 -0.009 0.000 0.287 45 M C -0.199 176.075 176.300 -0.043 0.000 1.202 45 M CA -0.617 54.655 55.300 -0.046 0.000 0.911 45 M CB 1.521 34.097 32.600 -0.040 0.000 1.556 45 M HN 0.684 nan 8.290 nan 0.000 0.511 46 D N -0.962 119.412 120.400 -0.044 0.000 2.846 46 D HA 0.329 4.963 4.640 -0.009 0.000 0.273 46 D C 0.566 176.826 176.300 -0.066 0.000 1.145 46 D CA -0.192 53.777 54.000 -0.052 0.000 1.091 46 D CB 0.158 40.931 40.800 -0.046 0.000 1.364 46 D HN 0.529 nan 8.370 nan 0.000 0.613 47 S N -0.833 114.814 115.700 -0.088 0.000 2.368 47 S HA -0.229 4.236 4.470 -0.009 0.000 0.224 47 S C 1.746 176.289 174.600 -0.096 0.000 1.029 47 S CA 1.454 59.598 58.200 -0.093 0.000 0.988 47 S CB -0.458 62.671 63.200 -0.118 0.000 0.838 47 S HN 0.462 nan 8.310 nan 0.000 0.462 48 Q N 1.881 121.609 119.800 -0.120 0.000 2.378 48 Q HA 0.252 4.587 4.340 -0.009 0.000 0.205 48 Q C 1.052 177.006 176.000 -0.077 0.000 0.954 48 Q CA 0.793 56.530 55.803 -0.111 0.000 0.901 48 Q CB -0.486 28.162 28.738 -0.151 0.000 0.981 48 Q HN 0.880 nan 8.270 nan 0.000 0.483 49 G N 0.315 109.075 108.800 -0.066 0.000 2.356 49 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.233 49 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.233 49 G C -0.509 174.367 174.900 -0.040 0.000 1.105 49 G CA 0.077 45.148 45.100 -0.048 0.000 0.861 49 G HN 0.253 nan 8.290 nan 0.000 0.493 50 R N -1.347 119.130 120.500 -0.038 0.000 2.867 50 R HA 0.633 4.967 4.340 -0.009 0.000 0.268 50 R C 0.124 176.402 176.300 -0.036 0.000 1.014 50 R CA -1.002 55.084 56.100 -0.023 0.000 0.946 50 R CB 1.995 32.298 30.300 0.006 0.000 1.208 50 R HN 0.125 nan 8.270 nan 0.000 0.477 51 V N 1.225 121.095 119.914 -0.073 0.000 2.521 51 V HA 0.015 4.129 4.120 -0.009 0.000 0.286 51 V C 1.063 177.009 176.094 -0.246 0.000 1.034 51 V CA 0.694 62.903 62.300 -0.153 0.000 1.045 51 V CB 1.169 32.877 31.823 -0.191 0.000 0.974 51 V HN 0.884 nan 8.190 nan 0.000 0.480 52 T N 2.079 116.526 114.554 -0.179 0.000 3.084 52 T HA 0.011 4.355 4.350 -0.009 0.000 0.270 52 T C 1.784 176.416 174.700 -0.114 0.000 1.008 52 T CA 0.777 62.801 62.100 -0.128 0.000 0.900 52 T CB 0.171 69.040 68.868 0.000 0.000 1.084 52 T HN 0.679 nan 8.240 nan 0.000 0.538 53 S N 0.847 116.444 115.700 -0.171 0.000 2.399 53 S HA -0.147 4.317 4.470 -0.009 0.000 0.231 53 S C 1.812 176.428 174.600 0.027 0.000 1.022 53 S CA 1.733 59.893 58.200 -0.066 0.000 0.983 53 S CB -0.458 62.716 63.200 -0.045 0.000 0.803 53 S HN 0.922 nan 8.310 nan 0.000 0.480 54 H N -0.105 118.961 119.070 -0.006 0.000 2.387 54 H HA 0.009 4.559 4.556 -0.010 0.000 0.299 54 H C 2.091 177.380 175.328 -0.065 0.000 1.090 54 H CA 1.187 57.239 56.048 0.006 0.000 1.332 54 H CB -0.453 29.298 29.762 -0.018 0.000 1.386 54 H HN 0.371 nan 8.280 nan 0.000 0.516 55 L N 0.727 122.143 121.223 0.321 0.000 2.072 55 L HA -0.135 4.200 4.340 -0.009 0.000 0.205 55 L C 3.037 179.921 176.870 0.023 0.000 1.079 55 L CA 0.971 55.854 54.840 0.072 0.000 0.752 55 L CB -0.405 41.687 42.059 0.054 0.000 0.906 55 L HN 0.295 nan 8.230 nan 0.000 0.436 56 S N 0.120 115.820 115.700 0.000 0.000 2.383 56 S HA -0.163 4.302 4.470 -0.009 0.000 0.229 56 S C 1.995 176.541 174.600 -0.091 0.000 1.030 56 S CA 1.551 59.734 58.200 -0.029 0.000 1.002 56 S CB -0.437 62.702 63.200 -0.102 0.000 0.829 56 S HN 0.529 nan 8.310 nan 0.000 0.467 57 G N 1.387 109.982 108.800 -0.341 0.000 2.434 57 G HA2 -0.074 3.880 3.960 -0.009 0.000 0.214 57 G HA3 -0.074 3.880 3.960 -0.009 0.000 0.214 57 G C 1.388 175.732 174.900 -0.928 0.000 1.202 57 G CA 0.812 45.254 45.100 -1.097 0.000 0.788 57 G HN 0.515 nan 8.290 nan 0.000 0.539 58 L N -0.854 120.045 121.223 -0.540 0.000 2.187 58 L HA -0.027 4.307 4.340 -0.009 0.000 0.213 58 L C 2.471 179.300 176.870 -0.069 0.000 1.100 58 L CA 0.924 55.625 54.840 -0.231 0.000 0.765 58 L CB -0.291 41.669 42.059 -0.165 0.000 0.904 58 L HN 0.277 nan 8.230 nan 0.000 0.437 59 F N -1.204 118.672 119.950 -0.123 0.000 2.148 59 F HA -0.127 4.395 4.527 -0.008 0.000 0.285 59 F C 2.333 178.124 175.800 -0.015 0.000 1.092 59 F CA 1.047 59.026 58.000 -0.035 0.000 1.218 59 F CB -0.309 38.716 39.000 0.041 0.000 1.059 59 F HN -0.185 nan 8.300 nan 0.000 0.490 60 Y N 0.645 121.004 120.300 0.097 0.000 2.200 60 Y HA -0.119 4.428 4.550 -0.005 0.000 0.290 60 Y C 2.880 178.746 175.900 -0.058 0.000 1.137 60 Y CA 2.492 60.609 58.100 0.028 0.000 1.163 60 Y CB -1.060 37.445 38.460 0.075 0.000 0.988 60 Y HN 0.056 nan 8.280 nan 0.000 0.518 61 R N -0.529 120.010 120.500 0.065 0.000 2.119 61 R HA -0.040 4.294 4.340 -0.009 0.000 0.222 61 R C 2.128 178.479 176.300 0.085 0.000 1.088 61 R CA 1.755 57.912 56.100 0.094 0.000 0.984 61 R CB -1.854 28.557 30.300 0.185 0.000 0.884 61 R HN 0.351 nan 8.270 nan 0.000 0.447 62 T N 0.978 115.559 114.554 0.044 0.000 2.821 62 T HA 0.019 4.364 4.350 -0.009 0.000 0.267 62 T C 2.032 176.705 174.700 -0.046 0.000 1.046 62 T CA 1.363 63.503 62.100 0.068 0.000 1.139 62 T CB -0.242 68.681 68.868 0.091 0.000 0.871 62 T HN 0.404 nan 8.240 nan 0.000 0.454 63 I N 1.745 122.217 120.570 -0.163 0.000 2.179 63 I HA -0.194 3.970 4.170 -0.009 0.000 0.242 63 I C 2.402 178.433 176.117 -0.144 0.000 1.088 63 I CA 0.919 62.093 61.300 -0.210 0.000 1.357 63 I CB -0.460 37.326 38.000 -0.356 0.000 1.051 63 I HN 0.142 nan 8.210 nan 0.000 0.409 64 N N 1.149 119.783 118.700 -0.110 0.000 2.094 64 N HA -0.183 4.552 4.740 -0.009 0.000 0.191 64 N C 1.881 177.311 175.510 -0.133 0.000 1.023 64 N CA 1.517 54.507 53.050 -0.100 0.000 0.857 64 N CB -0.391 38.076 38.487 -0.032 0.000 1.013 64 N HN 0.375 nan 8.380 nan 0.000 0.426 65 I N 0.500 121.031 120.570 -0.064 0.000 2.202 65 I HA -0.213 3.951 4.170 -0.009 0.000 0.242 65 I C 2.025 178.098 176.117 -0.072 0.000 1.091 65 I CA 0.801 62.074 61.300 -0.046 0.000 1.368 65 I CB -0.126 37.903 38.000 0.048 0.000 1.058 65 I HN 0.048 nan 8.210 nan 0.000 0.410 66 L N 0.708 121.893 121.223 -0.063 0.000 2.141 66 L HA -0.190 4.145 4.340 -0.009 0.000 0.209 66 L C 3.008 179.825 176.870 -0.089 0.000 1.094 66 L CA 1.663 56.464 54.840 -0.064 0.000 0.763 66 L CB -0.826 41.197 42.059 -0.061 0.000 0.908 66 L HN 0.323 nan 8.230 nan 0.000 0.437 67 E N -0.110 120.020 120.200 -0.117 0.000 2.268 67 E HA -0.250 4.094 4.350 -0.009 0.000 0.195 67 E C 1.921 178.437 176.600 -0.140 0.000 0.995 67 E CA 1.330 57.657 56.400 -0.122 0.000 0.836 67 E CB -0.400 29.221 29.700 -0.131 0.000 0.763 67 E HN 0.539 nan 8.360 nan 0.000 0.491 68 E N -1.866 118.221 120.200 -0.188 0.000 2.385 68 E HA 0.271 4.616 4.350 -0.009 0.000 0.194 68 E C 1.421 177.962 176.600 -0.099 0.000 1.013 68 E CA 0.893 57.159 56.400 -0.224 0.000 0.866 68 E CB 0.508 29.898 29.700 -0.517 0.000 0.832 68 E HN 0.556 nan 8.360 nan 0.000 0.500 69 G N -0.515 108.241 108.800 -0.074 0.000 2.192 69 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.193 69 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.193 69 G C -0.048 174.833 174.900 -0.032 0.000 0.999 69 G CA 0.064 45.137 45.100 -0.045 0.000 0.659 69 G HN 0.121 nan 8.290 nan 0.000 0.503 70 V N 2.518 122.423 119.914 -0.015 0.000 2.455 70 V HA 0.412 4.526 4.120 -0.009 0.000 0.273 70 V C 1.008 177.102 176.094 -0.001 0.000 1.045 70 V CA -0.212 62.090 62.300 0.004 0.000 0.976 70 V CB 1.297 33.150 31.823 0.050 0.000 0.993 70 V HN 0.303 nan 8.190 nan 0.000 0.475 71 I N 8.598 129.168 120.570 -0.001 0.000 2.322 71 I HA 0.275 4.440 4.170 -0.009 0.000 0.292 71 I C -2.165 173.960 176.117 0.014 0.000 1.060 71 I CA -1.605 59.701 61.300 0.009 0.000 1.309 71 I CB 1.401 39.407 38.000 0.009 0.000 1.415 71 I HN 0.451 nan 8.210 nan 0.000 0.492 72 P HA 0.423 nan 4.420 nan 0.000 0.296 72 P C -0.724 176.581 177.300 0.007 0.000 1.306 72 P CA -0.325 62.761 63.100 -0.023 0.000 0.818 72 P CB 1.194 32.901 31.700 0.010 0.000 0.969 73 I N 4.030 124.562 120.570 -0.062 0.000 2.411 73 I HA 0.302 4.466 4.170 -0.009 0.000 0.284 73 I C -0.285 175.779 176.117 -0.087 0.000 1.012 73 I CA -0.872 60.433 61.300 0.007 0.000 1.119 73 I CB 0.971 38.983 38.000 0.021 0.000 1.261 73 I HN 0.257 nan 8.210 nan 0.000 0.448 74 Y N 5.364 125.669 120.300 0.008 0.000 2.316 74 Y HA 0.434 4.977 4.550 -0.011 0.000 0.331 74 Y C 0.131 175.935 175.900 -0.161 0.000 1.083 74 Y CA -0.532 57.502 58.100 -0.110 0.000 1.206 74 Y CB 1.341 39.751 38.460 -0.084 0.000 1.195 74 Y HN 0.188 nan 8.280 nan 0.000 0.497 75 V N 5.611 125.420 119.914 -0.174 0.000 2.378 75 V HA 0.357 4.471 4.120 -0.009 0.000 0.288 75 V C -0.614 175.329 176.094 -0.251 0.000 1.016 75 V CA -1.051 61.182 62.300 -0.111 0.000 0.840 75 V CB 0.405 32.192 31.823 -0.060 0.000 0.994 75 V HN 0.481 nan 8.190 nan 0.000 0.431 76 F N 3.046 123.063 119.950 0.113 0.000 2.483 76 F HA 0.579 5.100 4.527 -0.010 0.000 0.329 76 F C 0.871 176.655 175.800 -0.027 0.000 1.064 76 F CA -0.627 57.447 58.000 0.124 0.000 0.986 76 F CB 1.844 40.967 39.000 0.204 0.000 1.218 76 F HN 0.643 nan 8.300 nan 0.000 0.484 77 D N -0.728 119.664 120.400 -0.013 0.000 3.208 77 D HA 0.460 5.094 4.640 -0.009 0.000 0.281 77 D C 0.887 177.147 176.300 -0.067 0.000 1.328 77 D CA 0.663 54.589 54.000 -0.123 0.000 1.102 77 D CB -0.435 40.207 40.800 -0.263 0.000 1.267 77 D HN 0.859 nan 8.370 nan 0.000 0.405 126 N N 1.114 119.814 118.700 0.000 0.000 2.396 126 N HA 0.056 4.790 4.740 -0.009 0.000 0.180 126 N C 1.414 176.904 175.510 -0.034 0.000 1.028 126 N CA 1.493 54.538 53.050 -0.008 0.000 0.893 126 N CB -0.563 37.938 38.487 0.022 0.000 0.967 126 N HN 0.625 nan 8.380 nan 0.000 0.440 127 I N -0.157 120.402 120.570 -0.018 0.000 2.353 127 I HA -0.129 4.035 4.170 -0.009 0.000 0.248 127 I C 2.539 178.630 176.117 -0.044 0.000 1.119 127 I CA 0.973 62.261 61.300 -0.019 0.000 1.417 127 I CB -0.134 37.876 38.000 0.017 0.000 1.078 127 I HN 0.326 nan 8.210 nan 0.000 0.421 128 M N -0.204 119.384 119.600 -0.019 0.000 2.159 128 M HA -0.185 4.289 4.480 -0.009 0.000 0.263 128 M C 2.335 178.517 176.300 -0.196 0.000 1.063 128 M CA 1.525 56.813 55.300 -0.019 0.000 1.110 128 M CB -0.362 32.310 32.600 0.120 0.000 1.374 128 M HN 0.100 nan 8.290 nan 0.000 0.411 129 V N -0.041 119.765 119.914 -0.181 0.000 2.358 129 V HA -0.229 3.885 4.120 -0.009 0.000 0.246 129 V C 2.230 178.128 176.094 -0.326 0.000 1.047 129 V CA 2.133 64.287 62.300 -0.244 0.000 1.035 129 V CB -0.776 30.927 31.823 -0.200 0.000 0.658 129 V HN 0.429 nan 8.190 nan 0.000 0.452 130 E N 0.886 120.945 120.200 -0.234 0.000 2.072 130 E HA -0.209 4.136 4.350 -0.009 0.000 0.191 130 E C 2.078 178.542 176.600 -0.227 0.000 0.985 130 E CA 1.537 57.804 56.400 -0.223 0.000 0.801 130 E CB -0.225 29.399 29.700 -0.127 0.000 0.750 130 E HN 0.663 nan 8.360 nan 0.000 0.452 131 E N -0.435 119.634 120.200 -0.219 0.000 2.482 131 E HA 0.000 4.345 4.350 -0.009 0.000 0.196 131 E C 1.716 178.116 176.600 -0.333 0.000 1.047 131 E CA 0.474 56.732 56.400 -0.237 0.000 0.869 131 E CB 0.244 29.811 29.700 -0.223 0.000 0.836 131 E HN 0.163 nan 8.360 nan 0.000 0.520 132 S N 0.994 116.467 115.700 -0.378 0.000 2.406 132 S HA -0.036 4.429 4.470 -0.009 0.000 0.224 132 S C 1.750 176.188 174.600 -0.270 0.000 1.030 132 S CA 0.614 58.612 58.200 -0.338 0.000 0.958 132 S CB 0.118 63.157 63.200 -0.267 0.000 0.811 132 S HN 0.177 nan 8.310 nan 0.000 0.489 133 K N 1.537 121.711 120.400 -0.377 0.000 2.025 133 K HA 0.000 4.315 4.320 -0.009 0.000 0.207 133 K C 2.082 178.574 176.600 -0.180 0.000 1.049 133 K CA 0.973 57.052 56.287 -0.347 0.000 0.933 133 K CB -0.138 32.083 32.500 -0.465 0.000 0.714 133 K HN 0.180 nan 8.250 nan 0.000 0.438 134 K N 0.771 121.073 120.400 -0.164 0.000 2.152 134 K HA -0.172 4.142 4.320 -0.009 0.000 0.206 134 K C 2.114 178.670 176.600 -0.074 0.000 1.048 134 K CA 0.935 57.162 56.287 -0.099 0.000 0.933 134 K CB -0.156 32.294 32.500 -0.084 0.000 0.721 134 K HN 0.046 nan 8.250 nan 0.000 0.447 135 L N 1.081 122.246 121.223 -0.097 0.000 2.044 135 L HA -0.105 4.229 4.340 -0.009 0.000 0.205 135 L C 1.862 178.708 176.870 -0.040 0.000 1.075 135 L CA 1.425 56.229 54.840 -0.060 0.000 0.747 135 L CB -0.229 41.780 42.059 -0.083 0.000 0.903 135 L HN 0.079 nan 8.230 nan 0.000 0.435 136 L N -0.839 120.345 121.223 -0.065 0.000 2.141 136 L HA -0.143 4.192 4.340 -0.009 0.000 0.209 136 L C 2.745 179.617 176.870 0.002 0.000 1.094 136 L CA 0.950 55.769 54.840 -0.034 0.000 0.763 136 L CB -0.515 41.527 42.059 -0.029 0.000 0.908 136 L HN 0.233 nan 8.230 nan 0.000 0.437 137 R N -0.015 120.479 120.500 -0.009 0.000 2.075 137 R HA -0.096 4.238 4.340 -0.009 0.000 0.232 137 R C 2.353 178.655 176.300 0.003 0.000 1.126 137 R CA 1.363 57.463 56.100 0.001 0.000 0.963 137 R CB -0.415 29.878 30.300 -0.012 0.000 0.858 137 R HN 0.331 nan 8.270 nan 0.000 0.435 138 A N 0.565 123.385 122.820 -0.001 0.000 2.066 138 A HA -0.052 4.262 4.320 -0.009 0.000 0.218 138 A C 2.010 179.604 177.584 0.017 0.000 1.157 138 A CA 0.915 52.957 52.037 0.009 0.000 0.670 138 A CB -0.212 18.796 19.000 0.012 0.000 0.804 138 A HN 0.176 nan 8.150 nan 0.000 0.453 139 M N -1.910 117.699 119.600 0.014 0.000 2.447 139 M HA 0.133 4.607 4.480 -0.009 0.000 0.264 139 M C 1.613 177.915 176.300 0.004 0.000 1.095 139 M CA 1.032 56.336 55.300 0.006 0.000 1.125 139 M CB 0.198 32.793 32.600 -0.009 0.000 1.389 139 M HN 0.616 nan 8.290 nan 0.000 0.459 140 G N 1.124 109.932 108.800 0.014 0.000 2.213 140 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.236 140 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.236 140 G C 0.170 175.091 174.900 0.035 0.000 0.991 140 G CA -0.423 44.689 45.100 0.019 0.000 0.629 140 G HN 0.384 nan 8.290 nan 0.000 0.517 141 I N 4.250 124.848 120.570 0.047 0.000 2.587 141 I HA 0.237 4.402 4.170 -0.009 0.000 0.284 141 I C -1.237 174.951 176.117 0.118 0.000 1.134 141 I CA -1.630 59.722 61.300 0.087 0.000 1.410 141 I CB 0.638 38.711 38.000 0.121 0.000 1.392 141 I HN -0.038 nan 8.210 nan 0.000 0.545 142 P HA -0.005 nan 4.420 nan 0.000 0.264 142 P C -0.608 176.794 177.300 0.170 0.000 1.179 142 P CA 0.383 63.552 63.100 0.115 0.000 0.763 142 P CB 0.826 32.580 31.700 0.091 0.000 0.806 143 I N 2.381 123.046 120.570 0.158 0.000 2.533 143 I HA 0.365 4.529 4.170 -0.009 0.000 0.290 143 I C -1.401 174.824 176.117 0.179 0.000 1.056 143 I CA -1.096 60.336 61.300 0.219 0.000 1.057 143 I CB 1.999 40.117 38.000 0.197 0.000 1.240 143 I HN -0.050 nan 8.210 nan 0.000 0.423 144 V N 6.465 126.504 119.914 0.210 0.000 2.483 144 V HA 0.338 4.452 4.120 -0.009 0.000 0.297 144 V C -0.479 175.722 176.094 0.178 0.000 1.027 144 V CA -0.598 61.793 62.300 0.151 0.000 0.855 144 V CB 1.560 33.445 31.823 0.103 0.000 0.995 144 V HN 0.722 nan 8.190 nan 0.000 0.424 145 Q N 3.789 123.671 119.800 0.136 0.000 2.377 145 Q HA 0.652 4.986 4.340 -0.009 0.000 0.249 145 Q C -0.015 176.025 176.000 0.067 0.000 1.005 145 Q CA -0.014 55.863 55.803 0.124 0.000 0.912 145 Q CB 1.224 30.015 28.738 0.088 0.000 1.223 145 Q HN 0.962 nan 8.270 nan 0.000 0.459 146 A N 5.752 128.600 122.820 0.047 0.000 2.388 146 A HA 0.423 4.738 4.320 -0.009 0.000 0.257 146 A C -1.689 175.876 177.584 -0.032 0.000 1.095 146 A CA -1.136 50.893 52.037 -0.014 0.000 0.791 146 A CB 0.185 19.148 19.000 -0.062 0.000 1.029 146 A HN 0.798 nan 8.150 nan 0.000 0.489 147 P HA -0.077 nan 4.420 nan 0.000 0.223 147 P C 1.008 178.268 177.300 -0.067 0.000 1.151 147 P CA 1.831 64.898 63.100 -0.055 0.000 0.787 147 P CB 0.360 32.018 31.700 -0.070 0.000 0.788 148 S N -4.322 111.321 115.700 -0.096 0.000 4.428 148 S HA 0.137 4.602 4.470 -0.009 0.000 0.199 148 S C 0.076 174.594 174.600 -0.137 0.000 1.156 148 S CA -0.415 57.726 58.200 -0.098 0.000 1.134 148 S CB 0.098 63.244 63.200 -0.090 0.000 1.531 148 S HN -0.202 nan 8.310 nan 0.000 0.551 149 E N 1.647 121.729 120.200 -0.197 0.000 2.145 149 E HA 0.528 4.873 4.350 -0.009 0.000 0.270 149 E C 0.711 177.145 176.600 -0.276 0.000 0.906 149 E CA -0.098 56.146 56.400 -0.260 0.000 0.761 149 E CB 1.391 30.864 29.700 -0.377 0.000 1.116 149 E HN 0.479 nan 8.360 nan 0.000 0.408 150 G N 2.854 111.513 108.800 -0.235 0.000 2.418 150 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.217 150 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.217 150 G C 1.058 175.864 174.900 -0.158 0.000 1.158 150 G CA 0.457 45.449 45.100 -0.180 0.000 0.771 150 G HN 0.434 nan 8.290 nan 0.000 0.545 151 E N 0.574 120.678 120.200 -0.160 0.000 2.274 151 E HA 0.070 4.414 4.350 -0.009 0.000 0.194 151 E C 2.816 179.313 176.600 -0.171 0.000 0.996 151 E CA 0.485 56.834 56.400 -0.085 0.000 0.840 151 E CB -0.053 29.672 29.700 0.041 0.000 0.772 151 E HN 0.428 nan 8.360 nan 0.000 0.491 152 A N 1.522 124.015 122.820 -0.546 0.000 1.930 152 A HA -0.204 4.110 4.320 -0.009 0.000 0.217 152 A C 2.070 179.512 177.584 -0.237 0.000 1.175 152 A CA 1.512 53.100 52.037 -0.748 0.000 0.627 152 A CB -0.239 18.017 19.000 -1.240 0.000 0.815 152 A HN 0.121 nan 8.150 nan 0.000 0.443 153 E N 0.281 120.376 120.200 -0.176 0.000 2.072 153 E HA -0.007 4.338 4.350 -0.009 0.000 0.191 153 E C 1.985 178.606 176.600 0.035 0.000 0.985 153 E CA 1.410 57.794 56.400 -0.027 0.000 0.801 153 E CB -0.421 29.256 29.700 -0.039 0.000 0.750 153 E HN 0.443 nan 8.360 nan 0.000 0.452 154 A N 0.770 123.582 122.820 -0.013 0.000 1.940 154 A HA -0.088 4.226 4.320 -0.009 0.000 0.219 154 A C 2.408 180.013 177.584 0.034 0.000 1.176 154 A CA 2.012 54.050 52.037 0.002 0.000 0.631 154 A CB -0.951 18.036 19.000 -0.022 0.000 0.814 154 A HN 0.395 nan 8.150 nan 0.000 0.446 155 A N -1.806 121.054 122.820 0.067 0.000 1.898 155 A HA -0.062 4.252 4.320 -0.009 0.000 0.216 155 A C 2.134 179.794 177.584 0.127 0.000 1.181 155 A CA 1.555 53.660 52.037 0.113 0.000 0.620 155 A CB -0.722 18.405 19.000 0.211 0.000 0.819 155 A HN 0.652 nan 8.150 nan 0.000 0.442 156 Y N 0.518 120.819 120.300 0.002 0.000 2.293 156 Y HA -0.057 4.488 4.550 -0.009 0.000 0.291 156 Y C 1.914 177.813 175.900 -0.002 0.000 1.137 156 Y CA 1.263 59.363 58.100 0.001 0.000 1.202 156 Y CB -0.188 38.262 38.460 -0.016 0.000 0.990 156 Y HN 0.212 nan 8.280 nan 0.000 0.537 157 L N -0.083 121.137 121.223 -0.006 0.000 2.093 157 L HA -0.242 4.093 4.340 -0.009 0.000 0.208 157 L C 2.392 179.209 176.870 -0.087 0.000 1.085 157 L CA 1.793 56.592 54.840 -0.070 0.000 0.755 157 L CB -0.675 41.383 42.059 -0.001 0.000 0.904 157 L HN 0.354 nan 8.230 nan 0.000 0.435 158 N N 0.418 119.086 118.700 -0.054 0.000 2.188 158 N HA -0.230 4.504 4.740 -0.009 0.000 0.184 158 N C 1.962 177.415 175.510 -0.095 0.000 1.018 158 N CA 0.948 53.960 53.050 -0.064 0.000 0.858 158 N CB 0.152 38.605 38.487 -0.058 0.000 0.989 158 N HN 0.228 nan 8.380 nan 0.000 0.426 159 K N 0.678 121.015 120.400 -0.105 0.000 2.148 159 K HA -0.011 4.304 4.320 -0.009 0.000 0.204 159 K C 1.874 178.359 176.600 -0.190 0.000 1.050 159 K CA 0.601 56.818 56.287 -0.117 0.000 0.942 159 K CB 0.085 32.551 32.500 -0.056 0.000 0.724 159 K HN 0.229 nan 8.250 nan 0.000 0.446 160 L N -0.592 120.452 121.223 -0.299 0.000 2.478 160 L HA 0.055 4.389 4.340 -0.009 0.000 0.223 160 L C 1.187 177.972 176.870 -0.141 0.000 1.140 160 L CA 0.665 55.340 54.840 -0.274 0.000 0.842 160 L CB -0.036 41.800 42.059 -0.372 0.000 0.953 160 L HN 0.523 nan 8.230 nan 0.000 0.452 161 G N -0.123 108.614 108.800 -0.105 0.000 2.143 161 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.249 161 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.249 161 G C 0.744 175.630 174.900 -0.022 0.000 0.981 161 G CA 0.339 45.409 45.100 -0.050 0.000 0.665 161 G HN 0.320 nan 8.290 nan 0.000 0.528 162 L N 0.743 121.942 121.223 -0.040 0.000 2.270 162 L HA 0.271 4.605 4.340 -0.009 0.000 0.210 162 L C 1.787 178.669 176.870 0.019 0.000 1.104 162 L CA 1.275 56.107 54.840 -0.013 0.000 0.804 162 L CB 0.002 42.044 42.059 -0.028 0.000 0.937 162 L HN 0.532 nan 8.230 nan 0.000 0.450 163 S N -2.091 113.622 115.700 0.021 0.000 2.568 163 S HA 0.079 4.544 4.470 -0.009 0.000 0.302 163 S C 0.353 175.020 174.600 0.111 0.000 1.082 163 S CA -0.933 57.307 58.200 0.068 0.000 1.009 163 S CB 1.241 64.467 63.200 0.044 0.000 1.069 163 S HN 0.322 nan 8.310 nan 0.000 0.500 164 W N 2.808 124.094 121.300 -0.024 0.000 2.409 164 W HA 0.347 5.004 4.660 -0.005 0.000 0.299 164 W C -0.001 176.508 176.519 -0.017 0.000 1.203 164 W CA 0.952 58.284 57.345 -0.021 0.000 1.298 164 W CB -0.368 29.082 29.460 -0.016 0.000 1.127 164 W HN 1.005 nan 8.180 nan 0.000 0.528 165 A N -0.180 122.639 122.820 -0.002 0.000 2.612 165 A HA 0.596 4.910 4.320 -0.009 0.000 0.293 165 A C -1.348 176.234 177.584 -0.004 0.000 1.075 165 A CA -0.221 51.747 52.037 -0.115 0.000 0.680 165 A CB 0.482 19.404 19.000 -0.130 0.000 1.279 165 A HN 0.332 nan 8.150 nan 0.000 0.411 166 A N 0.230 123.035 122.820 -0.025 0.000 2.327 166 A HA 0.752 5.067 4.320 -0.009 0.000 0.283 166 A C 0.313 177.889 177.584 -0.014 0.000 1.127 166 A CA 0.261 52.291 52.037 -0.011 0.000 0.810 166 A CB 0.386 19.388 19.000 0.004 0.000 1.066 166 A HN 2.385 nan 8.150 nan 0.000 0.492 167 A N 1.685 124.484 122.820 -0.033 0.000 2.318 167 A HA 0.790 5.104 4.320 -0.009 0.000 0.317 167 A C -0.094 177.448 177.584 -0.070 0.000 1.159 167 A CA -0.003 52.007 52.037 -0.046 0.000 0.799 167 A CB 1.049 20.021 19.000 -0.046 0.000 1.194 167 A HN 1.814 nan 8.150 nan 0.000 0.479 168 S N 0.609 116.262 115.700 -0.079 0.000 2.595 168 S HA 0.345 4.809 4.470 -0.009 0.000 0.270 168 S C -0.349 174.165 174.600 -0.144 0.000 1.145 168 S CA -0.379 57.765 58.200 -0.094 0.000 0.825 168 S CB 1.211 64.370 63.200 -0.067 0.000 1.107 168 S HN 0.548 nan 8.310 nan 0.000 0.461 169 Q N 0.956 120.666 119.800 -0.150 0.000 2.331 169 Q HA 0.230 4.564 4.340 -0.009 0.000 0.203 169 Q C -0.260 175.530 176.000 -0.350 0.000 0.944 169 Q CA 0.868 56.547 55.803 -0.206 0.000 0.892 169 Q CB -0.205 28.454 28.738 -0.132 0.000 0.983 169 Q HN 0.588 nan 8.270 nan 0.000 0.482 170 D N -0.812 119.429 120.400 -0.265 0.000 2.387 170 D HA 0.099 4.733 4.640 -0.009 0.000 0.251 170 D C 0.386 176.475 176.300 -0.352 0.000 1.141 170 D CA -0.269 53.569 54.000 -0.269 0.000 0.987 170 D CB 0.499 41.266 40.800 -0.055 0.000 1.116 170 D HN 0.041 nan 8.370 nan 0.000 0.491 171 Y N -0.322 119.992 120.300 0.023 0.000 2.458 171 Y HA 0.077 4.622 4.550 -0.009 0.000 0.256 171 Y C 1.625 177.548 175.900 0.039 0.000 1.159 171 Y CA -0.333 57.777 58.100 0.017 0.000 1.261 171 Y CB 0.327 38.781 38.460 -0.010 0.000 1.119 171 Y HN 0.231 nan 8.280 nan 0.000 0.524 172 D N 0.948 121.461 120.400 0.189 0.000 2.158 172 D HA -0.240 4.394 4.640 -0.009 0.000 0.197 172 D C 2.227 178.705 176.300 0.296 0.000 0.995 172 D CA 1.469 55.605 54.000 0.228 0.000 0.846 172 D CB -0.020 40.969 40.800 0.314 0.000 0.941 172 D HN 0.433 nan 8.370 nan 0.000 0.456 173 A N 1.313 124.300 122.820 0.279 0.000 1.948 173 A HA -0.207 4.107 4.320 -0.009 0.000 0.220 173 A C 2.342 180.057 177.584 0.219 0.000 1.177 173 A CA 1.062 53.269 52.037 0.283 0.000 0.636 173 A CB -0.779 18.308 19.000 0.145 0.000 0.815 173 A HN 0.228 nan 8.150 nan 0.000 0.449 174 I N -0.510 120.142 120.570 0.137 0.000 2.163 174 I HA -0.273 3.892 4.170 -0.009 0.000 0.243 174 I C 2.018 178.158 176.117 0.038 0.000 1.085 174 I CA 1.299 62.643 61.300 0.074 0.000 1.347 174 I CB -0.418 37.613 38.000 0.052 0.000 1.044 174 I HN 0.267 nan 8.210 nan 0.000 0.408 175 L N -0.604 120.602 121.223 -0.027 0.000 2.551 175 L HA -0.083 4.251 4.340 -0.009 0.000 0.228 175 L C 1.407 178.230 176.870 -0.077 0.000 1.153 175 L CA 0.659 55.392 54.840 -0.179 0.000 0.851 175 L CB -0.302 41.462 42.059 -0.492 0.000 0.959 175 L HN 0.165 nan 8.230 nan 0.000 0.451 176 F N -0.364 119.729 119.950 0.238 0.000 2.695 176 F HA 0.347 4.868 4.527 -0.009 0.000 0.303 176 F C 1.612 177.493 175.800 0.135 0.000 1.091 176 F CA 0.114 58.240 58.000 0.209 0.000 1.300 176 F CB 0.387 39.485 39.000 0.163 0.000 1.071 176 F HN 0.065 nan 8.300 nan 0.000 0.578 177 G N 0.461 109.399 108.800 0.229 0.000 2.131 177 G HA2 -0.032 3.923 3.960 -0.009 0.000 0.201 177 G HA3 -0.032 3.923 3.960 -0.009 0.000 0.201 177 G C 0.247 175.211 174.900 0.106 0.000 1.000 177 G CA -0.298 44.892 45.100 0.148 0.000 0.680 177 G HN 0.568 nan 8.290 nan 0.000 0.514 178 A N -0.217 122.666 122.820 0.105 0.000 2.488 178 A HA 0.711 5.025 4.320 -0.009 0.000 0.249 178 A C 1.469 179.042 177.584 -0.017 0.000 1.083 178 A CA 1.609 53.670 52.037 0.040 0.000 0.768 178 A CB 0.436 19.465 19.000 0.049 0.000 1.017 178 A HN 1.669 nan 8.150 nan 0.000 0.496 179 K N 2.691 123.047 120.400 -0.073 0.000 2.062 179 K HA 0.027 4.341 4.320 -0.009 0.000 0.205 179 K C 1.013 177.515 176.600 -0.164 0.000 1.051 179 K CA 1.633 57.846 56.287 -0.123 0.000 0.941 179 K CB -0.076 32.320 32.500 -0.173 0.000 0.719 179 K HN 0.838 nan 8.250 nan 0.000 0.440 180 R N -1.531 118.846 120.500 -0.204 0.000 2.795 180 R HA 0.665 4.999 4.340 -0.009 0.000 0.275 180 R C -1.813 174.415 176.300 -0.120 0.000 0.981 180 R CA -1.013 54.958 56.100 -0.215 0.000 0.917 180 R CB 1.752 31.789 30.300 -0.437 0.000 1.202 180 R HN 0.244 nan 8.270 nan 0.000 0.469 181 L N 2.094 123.281 121.223 -0.061 0.000 2.372 181 L HA 0.460 4.794 4.340 -0.009 0.000 0.274 181 L C -1.352 175.516 176.870 -0.003 0.000 0.988 181 L CA -0.649 54.181 54.840 -0.017 0.000 0.833 181 L CB 1.931 44.003 42.059 0.021 0.000 1.236 181 L HN 0.426 nan 8.230 nan 0.000 0.410 182 V N 6.635 126.552 119.914 0.005 0.000 2.394 182 V HA 0.653 4.767 4.120 -0.009 0.000 0.282 182 V C -0.288 175.796 176.094 -0.017 0.000 1.031 182 V CA -0.302 62.011 62.300 0.021 0.000 0.881 182 V CB 1.210 33.079 31.823 0.077 0.000 0.982 182 V HN 0.914 nan 8.190 nan 0.000 0.451 183 R N 4.907 125.390 120.500 -0.030 0.000 2.732 183 R HA 0.592 4.926 4.340 -0.009 0.000 0.278 183 R C 0.216 176.495 176.300 -0.036 0.000 0.976 183 R CA -0.508 55.556 56.100 -0.059 0.000 0.963 183 R CB 0.993 31.242 30.300 -0.086 0.000 1.150 183 R HN 0.892 nan 8.270 nan 0.000 0.478 184 N N 0.404 119.083 118.700 -0.035 0.000 2.967 184 N HA -0.182 4.552 4.740 -0.009 0.000 0.241 184 N C 0.639 176.175 175.510 0.042 0.000 0.983 184 N CA 0.516 53.564 53.050 -0.004 0.000 0.918 184 N CB -1.009 37.475 38.487 -0.005 0.000 1.109 184 N HN 0.563 nan 8.380 nan 0.000 0.567 185 L N 0.960 122.212 121.223 0.047 0.000 2.056 185 L HA -0.109 4.225 4.340 -0.009 0.000 0.207 185 L C 2.619 179.566 176.870 0.128 0.000 1.078 185 L CA 2.230 57.142 54.840 0.120 0.000 0.749 185 L CB -0.602 41.517 42.059 0.101 0.000 0.901 185 L HN 0.396 nan 8.230 nan 0.000 0.433 186 T N -1.232 113.346 114.554 0.041 0.000 2.777 186 T HA -0.045 4.299 4.350 -0.009 0.000 0.266 186 T C 0.919 175.637 174.700 0.031 0.000 1.040 186 T CA 0.749 62.835 62.100 -0.024 0.000 1.141 186 T CB -0.575 68.125 68.868 -0.281 0.000 0.868 186 T HN 0.344 nan 8.240 nan 0.000 0.444 200 V N 3.919 123.846 119.914 0.021 0.000 2.180 200 V HA 0.281 4.395 4.120 -0.009 0.000 0.238 200 V C -0.063 176.048 176.094 0.028 0.000 1.337 200 V CA 0.414 62.728 62.300 0.023 0.000 1.338 200 V CB -0.570 31.266 31.823 0.021 0.000 1.431 200 V HN 0.555 nan 8.190 nan 0.000 0.498 201 E N 3.312 123.530 120.200 0.030 0.000 2.200 201 E HA 0.383 4.728 4.350 -0.009 0.000 0.283 201 E C -0.464 176.158 176.600 0.037 0.000 1.015 201 E CA -0.716 55.707 56.400 0.039 0.000 0.819 201 E CB 0.991 30.717 29.700 0.042 0.000 1.081 201 E HN 0.599 nan 8.360 nan 0.000 0.397 202 I N 5.446 126.044 120.570 0.046 0.000 2.347 202 I HA 0.102 4.266 4.170 -0.009 0.000 0.294 202 I C 0.306 176.447 176.117 0.040 0.000 1.090 202 I CA 0.150 61.474 61.300 0.040 0.000 1.314 202 I CB 0.340 38.367 38.000 0.047 0.000 1.423 202 I HN 0.261 nan 8.210 nan 0.000 0.503 203 K N 7.148 127.549 120.400 0.001 0.000 2.166 203 K HA 0.540 4.854 4.320 -0.009 0.000 0.245 203 K C -2.440 174.097 176.600 -0.105 0.000 0.967 203 K CA -1.799 54.452 56.287 -0.059 0.000 0.863 203 K CB 0.927 33.385 32.500 -0.070 0.000 1.107 203 K HN 0.169 nan 8.250 nan 0.000 0.436 204 P HA -0.030 nan 4.420 nan 0.000 0.268 204 P C -1.208 176.022 177.300 -0.116 0.000 1.208 204 P CA 0.057 63.037 63.100 -0.200 0.000 0.777 204 P CB 0.497 31.966 31.700 -0.385 0.000 0.875 205 E N 1.682 121.848 120.200 -0.058 0.000 2.256 205 E HA 0.489 4.834 4.350 -0.009 0.000 0.268 205 E C -1.843 174.760 176.600 0.004 0.000 0.877 205 E CA -0.884 55.504 56.400 -0.020 0.000 0.757 205 E CB 1.001 30.700 29.700 -0.002 0.000 1.183 205 E HN 0.183 nan 8.360 nan 0.000 0.418 206 L N 5.688 126.923 121.223 0.020 0.000 2.322 206 L HA 0.577 4.912 4.340 -0.009 0.000 0.281 206 L C -1.507 175.382 176.870 0.032 0.000 1.014 206 L CA -0.451 54.411 54.840 0.037 0.000 0.815 206 L CB 1.426 43.524 42.059 0.065 0.000 1.247 206 L HN 0.618 nan 8.230 nan 0.000 0.421 207 I N 4.487 125.073 120.570 0.028 0.000 2.410 207 I HA 0.347 4.512 4.170 -0.009 0.000 0.286 207 I C -0.457 175.652 176.117 -0.013 0.000 1.009 207 I CA -0.407 60.909 61.300 0.026 0.000 1.111 207 I CB 1.555 39.599 38.000 0.073 0.000 1.262 207 I HN 0.570 nan 8.210 nan 0.000 0.443 208 E N 4.534 124.718 120.200 -0.027 0.000 2.146 208 E HA 0.217 4.561 4.350 -0.009 0.000 0.282 208 E C 0.412 176.983 176.600 -0.048 0.000 0.989 208 E CA -0.299 56.065 56.400 -0.061 0.000 0.799 208 E CB 1.693 31.355 29.700 -0.064 0.000 1.088 208 E HN 0.560 nan 8.360 nan 0.000 0.397 209 T N 2.781 117.301 114.554 -0.056 0.000 2.708 209 T HA -0.194 4.151 4.350 -0.009 0.000 0.266 209 T C 1.644 176.318 174.700 -0.043 0.000 1.037 209 T CA 1.450 63.525 62.100 -0.042 0.000 1.146 209 T CB -0.044 68.801 68.868 -0.038 0.000 0.865 209 T HN 0.582 nan 8.240 nan 0.000 0.435 210 E N 1.497 121.666 120.200 -0.051 0.000 2.130 210 E HA -0.160 4.185 4.350 -0.009 0.000 0.196 210 E C 2.152 178.731 176.600 -0.035 0.000 0.998 210 E CA 1.302 57.676 56.400 -0.043 0.000 0.806 210 E CB -0.730 28.941 29.700 -0.049 0.000 0.738 210 E HN 0.507 nan 8.360 nan 0.000 0.459 211 I N 0.553 121.102 120.570 -0.035 0.000 2.406 211 I HA -0.174 3.990 4.170 -0.009 0.000 0.249 211 I C 2.589 178.689 176.117 -0.028 0.000 1.122 211 I CA 0.385 61.668 61.300 -0.027 0.000 1.431 211 I CB -0.135 37.853 38.000 -0.021 0.000 1.087 211 I HN 0.045 nan 8.210 nan 0.000 0.424 212 L N 0.866 122.069 121.223 -0.032 0.000 1.989 212 L HA -0.197 4.138 4.340 -0.009 0.000 0.211 212 L C 2.283 179.128 176.870 -0.041 0.000 1.071 212 L CA 1.974 56.792 54.840 -0.037 0.000 0.749 212 L CB -0.482 41.554 42.059 -0.039 0.000 0.890 212 L HN 0.124 nan 8.230 nan 0.000 0.431 213 L N -0.335 120.864 121.223 -0.039 0.000 2.083 213 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 213 L C 2.994 179.843 176.870 -0.035 0.000 1.083 213 L CA 1.655 56.471 54.840 -0.039 0.000 0.752 213 L CB -1.211 40.826 42.059 -0.036 0.000 0.899 213 L HN 0.381 nan 8.230 nan 0.000 0.433 214 K N 0.921 121.303 120.400 -0.031 0.000 2.057 214 K HA -0.204 4.110 4.320 -0.009 0.000 0.206 214 K C 2.118 178.701 176.600 -0.028 0.000 1.050 214 K CA 1.755 58.026 56.287 -0.027 0.000 0.935 214 K CB -0.553 31.933 32.500 -0.023 0.000 0.715 214 K HN 0.269 nan 8.250 nan 0.000 0.439 215 K N -0.117 120.265 120.400 -0.029 0.000 2.103 215 K HA 0.112 4.426 4.320 -0.009 0.000 0.204 215 K C 2.015 178.594 176.600 -0.035 0.000 1.052 215 K CA 0.941 57.210 56.287 -0.030 0.000 0.945 215 K CB -0.134 32.349 32.500 -0.028 0.000 0.722 215 K HN 0.337 nan 8.250 nan 0.000 0.443 216 L N -0.259 120.939 121.223 -0.040 0.000 2.492 216 L HA 0.104 4.439 4.340 -0.009 0.000 0.223 216 L C 0.931 177.776 176.870 -0.043 0.000 1.132 216 L CA 0.498 55.311 54.840 -0.045 0.000 0.850 216 L CB -0.123 41.904 42.059 -0.054 0.000 0.966 216 L HN 0.506 nan 8.230 nan 0.000 0.454 217 G N 1.870 110.647 108.800 -0.038 0.000 2.246 217 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.273 217 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.273 217 G C 0.087 174.964 174.900 -0.038 0.000 1.055 217 G CA 0.735 45.814 45.100 -0.036 0.000 0.851 217 G HN 0.506 nan 8.290 nan 0.000 0.500 218 I N -3.522 117.025 120.570 -0.039 0.000 3.294 218 I HA 0.962 5.127 4.170 -0.009 0.000 0.311 218 I C 0.470 176.565 176.117 -0.036 0.000 1.111 218 I CA -0.739 60.537 61.300 -0.040 0.000 0.976 218 I CB 1.919 39.890 38.000 -0.047 0.000 1.260 218 I HN 0.221 nan 8.210 nan 0.000 0.474 219 T N -1.794 112.739 114.554 -0.035 0.000 2.937 219 T HA 0.415 4.760 4.350 -0.009 0.000 0.283 219 T C 0.792 175.469 174.700 -0.038 0.000 1.012 219 T CA -0.663 61.419 62.100 -0.031 0.000 0.997 219 T CB 1.980 70.834 68.868 -0.023 0.000 1.136 219 T HN 0.815 nan 8.240 nan 0.000 0.551 220 R N 0.154 120.636 120.500 -0.031 0.000 2.081 220 R HA -0.097 4.237 4.340 -0.009 0.000 0.235 220 R C 2.170 178.442 176.300 -0.047 0.000 1.131 220 R CA 1.586 57.664 56.100 -0.036 0.000 0.960 220 R CB -0.320 29.971 30.300 -0.015 0.000 0.856 220 R HN 0.810 nan 8.270 nan 0.000 0.436 221 E N 0.224 120.406 120.200 -0.031 0.000 2.097 221 E HA -0.258 4.086 4.350 -0.009 0.000 0.196 221 E C 2.114 178.684 176.600 -0.050 0.000 1.000 221 E CA 1.487 57.868 56.400 -0.032 0.000 0.804 221 E CB -0.000 29.691 29.700 -0.014 0.000 0.740 221 E HN 0.516 nan 8.360 nan 0.000 0.454 222 Q N 0.034 119.805 119.800 -0.048 0.000 2.079 222 Q HA -0.144 4.190 4.340 -0.009 0.000 0.200 222 Q C 2.310 178.262 176.000 -0.080 0.000 0.974 222 Q CA 0.680 56.451 55.803 -0.052 0.000 0.840 222 Q CB -0.075 28.638 28.738 -0.042 0.000 0.898 222 Q HN 0.164 nan 8.270 nan 0.000 0.430 223 L N 0.841 122.007 121.223 -0.095 0.000 2.083 223 L HA -0.151 4.183 4.340 -0.009 0.000 0.209 223 L C 1.925 178.678 176.870 -0.196 0.000 1.083 223 L CA 1.437 56.200 54.840 -0.129 0.000 0.752 223 L CB -0.302 41.685 42.059 -0.120 0.000 0.899 223 L HN 0.186 nan 8.230 nan 0.000 0.433 224 I N -0.474 119.964 120.570 -0.219 0.000 2.163 224 I HA -0.324 3.841 4.170 -0.009 0.000 0.243 224 I C 1.960 177.923 176.117 -0.258 0.000 1.085 224 I CA 1.655 62.751 61.300 -0.340 0.000 1.347 224 I CB -0.459 37.386 38.000 -0.258 0.000 1.044 224 I HN 0.247 nan 8.210 nan 0.000 0.408 225 D N 0.759 121.073 120.400 -0.144 0.000 2.144 225 D HA -0.130 4.504 4.640 -0.009 0.000 0.199 225 D C 2.182 178.427 176.300 -0.092 0.000 0.984 225 D CA 1.177 55.122 54.000 -0.091 0.000 0.834 225 D CB -0.109 40.661 40.800 -0.049 0.000 0.955 225 D HN 0.304 nan 8.370 nan 0.000 0.465 226 I N 0.350 120.857 120.570 -0.106 0.000 2.252 226 I HA -0.143 4.022 4.170 -0.009 0.000 0.245 226 I C 2.507 178.552 176.117 -0.120 0.000 1.102 226 I CA 1.208 62.450 61.300 -0.096 0.000 1.385 226 I CB -0.450 37.492 38.000 -0.096 0.000 1.064 226 I HN 0.056 nan 8.210 nan 0.000 0.414 227 G N 1.516 110.205 108.800 -0.185 0.000 2.442 227 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.219 227 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.219 227 G C 1.552 176.362 174.900 -0.150 0.000 1.141 227 G CA 0.628 45.596 45.100 -0.220 0.000 0.763 227 G HN 0.211 nan 8.290 nan 0.000 0.554 228 I N 0.804 121.296 120.570 -0.130 0.000 2.252 228 I HA -0.051 4.113 4.170 -0.009 0.000 0.245 228 I C 2.771 178.874 176.117 -0.023 0.000 1.102 228 I CA 0.715 61.992 61.300 -0.040 0.000 1.385 228 I CB -1.220 36.769 38.000 -0.018 0.000 1.064 228 I HN 0.174 nan 8.210 nan 0.000 0.414 229 L N -0.049 121.151 121.223 -0.038 0.000 2.156 229 L HA -0.124 4.210 4.340 -0.009 0.000 0.208 229 L C 2.541 179.396 176.870 -0.025 0.000 1.095 229 L CA 1.065 55.890 54.840 -0.025 0.000 0.770 229 L CB -0.260 41.784 42.059 -0.025 0.000 0.914 229 L HN 0.147 nan 8.230 nan 0.000 0.439 230 I N -0.641 119.906 120.570 -0.040 0.000 2.188 230 I HA 0.027 4.191 4.170 -0.009 0.000 0.237 230 I C 0.855 176.960 176.117 -0.020 0.000 1.073 230 I CA 0.917 62.195 61.300 -0.036 0.000 1.359 230 I CB -0.204 37.764 38.000 -0.054 0.000 1.083 230 I HN 0.282 nan 8.210 nan 0.000 0.412 231 G N 1.074 109.864 108.800 -0.018 0.000 2.404 231 G HA2 0.170 4.124 3.960 -0.009 0.000 0.230 231 G HA3 0.170 4.124 3.960 -0.009 0.000 0.230 231 G C -0.477 174.433 174.900 0.016 0.000 1.516 231 G CA -0.283 44.821 45.100 0.007 0.000 1.026 231 G HN 0.299 nan 8.290 nan 0.000 0.660 232 T N -1.288 113.299 114.554 0.055 0.000 2.893 232 T HA 0.575 4.919 4.350 -0.009 0.000 0.279 232 T C 0.790 175.488 174.700 -0.003 0.000 0.991 232 T CA 0.211 62.360 62.100 0.082 0.000 0.950 232 T CB 1.755 70.800 68.868 0.295 0.000 1.223 232 T HN 0.197 nan 8.240 nan 0.000 0.585 233 D N -0.533 119.774 120.400 -0.155 0.000 2.224 233 D HA -0.032 4.602 4.640 -0.009 0.000 0.205 233 D C 1.574 177.754 176.300 -0.201 0.000 0.965 233 D CA 1.230 55.090 54.000 -0.233 0.000 0.852 233 D CB -0.067 40.527 40.800 -0.344 0.000 0.947 233 D HN 0.653 nan 8.370 nan 0.000 0.494 234 Y N 1.088 121.442 120.300 0.091 0.000 2.457 234 Y HA -0.053 4.492 4.550 -0.009 0.000 0.292 234 Y C 0.932 176.871 175.900 0.066 0.000 1.125 234 Y CA 0.225 58.366 58.100 0.069 0.000 1.254 234 Y CB 0.051 38.556 38.460 0.074 0.000 1.012 234 Y HN -0.039 nan 8.280 nan 0.000 0.555 235 N N -0.613 118.193 118.700 0.177 0.000 2.791 235 N HA 0.174 4.909 4.740 -0.009 0.000 0.265 235 N C -3.503 172.043 175.510 0.060 0.000 1.580 235 N CA -2.065 51.050 53.050 0.109 0.000 0.809 235 N CB 0.355 38.907 38.487 0.109 0.000 1.178 235 N HN -0.079 nan 8.380 nan 0.000 0.499 236 P HA 0.129 nan 4.420 nan 0.000 0.263 236 P C -0.059 177.251 177.300 0.017 0.000 1.195 236 P CA 0.671 63.782 63.100 0.018 0.000 0.762 236 P CB 0.695 32.402 31.700 0.011 0.000 0.799 237 D N 1.389 121.796 120.400 0.011 0.000 2.748 237 D HA -0.175 4.460 4.640 -0.009 0.000 0.189 237 D C 1.115 177.421 176.300 0.009 0.000 0.982 237 D CA 1.798 55.803 54.000 0.008 0.000 1.017 237 D CB -1.524 39.280 40.800 0.007 0.000 1.076 237 D HN 0.715 nan 8.370 nan 0.000 0.446 238 G N 0.565 109.375 108.800 0.016 0.000 2.581 238 G HA2 -0.328 3.626 3.960 -0.009 0.000 0.291 238 G HA3 -0.328 3.626 3.960 -0.009 0.000 0.291 238 G C 0.050 174.957 174.900 0.011 0.000 1.277 238 G CA 0.355 45.464 45.100 0.015 0.000 0.959 238 G HN 0.372 nan 8.290 nan 0.000 0.554 239 I N 2.347 122.920 120.570 0.004 0.000 2.396 239 I HA 0.301 4.466 4.170 -0.009 0.000 0.289 239 I C 1.161 177.278 176.117 -0.001 0.000 1.056 239 I CA -0.301 61.000 61.300 0.002 0.000 1.365 239 I CB 1.136 39.135 38.000 -0.001 0.000 1.407 239 I HN 0.312 nan 8.210 nan 0.000 0.509 240 R N 5.014 125.514 120.500 0.000 0.000 2.537 240 R HA 0.283 4.617 4.340 -0.009 0.000 0.280 240 R C 1.054 177.352 176.300 -0.003 0.000 1.058 240 R CA 0.523 56.622 56.100 -0.001 0.000 1.057 240 R CB -0.169 30.132 30.300 0.000 0.000 0.973 240 R HN 0.992 nan 8.270 nan 0.000 0.438 241 G N 1.885 110.683 108.800 -0.004 0.000 2.147 241 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.244 241 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.244 241 G C 0.002 174.899 174.900 -0.005 0.000 1.005 241 G CA -0.091 45.007 45.100 -0.004 0.000 0.713 241 G HN 0.531 nan 8.290 nan 0.000 0.515 242 I N 0.729 121.295 120.570 -0.007 0.000 2.468 242 I HA 0.575 4.740 4.170 -0.009 0.000 0.285 242 I C 0.819 176.928 176.117 -0.014 0.000 1.039 242 I CA -0.419 60.876 61.300 -0.009 0.000 1.074 242 I CB 1.831 39.827 38.000 -0.007 0.000 1.228 242 I HN 0.170 nan 8.210 nan 0.000 0.436 243 G N 5.423 114.213 108.800 -0.017 0.000 2.511 243 G HA2 0.446 4.400 3.960 -0.009 0.000 0.316 243 G HA3 0.446 4.400 3.960 -0.009 0.000 0.316 243 G C -2.117 172.764 174.900 -0.033 0.000 1.210 243 G CA -1.328 43.758 45.100 -0.024 0.000 0.969 243 G HN 0.315 nan 8.290 nan 0.000 0.492 244 P HA -0.153 nan 4.420 nan 0.000 0.216 244 P C 2.165 179.434 177.300 -0.052 0.000 1.167 244 P CA 2.884 65.949 63.100 -0.058 0.000 0.914 244 P CB 0.070 31.727 31.700 -0.072 0.000 0.793 245 E N -0.174 119.999 120.200 -0.045 0.000 2.058 245 E HA -0.277 4.067 4.350 -0.009 0.000 0.194 245 E C 2.136 178.717 176.600 -0.031 0.000 0.997 245 E CA 2.016 58.392 56.400 -0.039 0.000 0.801 245 E CB -1.368 28.312 29.700 -0.033 0.000 0.746 245 E HN 0.077 nan 8.360 nan 0.000 0.450 246 R N 0.148 120.634 120.500 -0.024 0.000 2.096 246 R HA 0.123 4.458 4.340 -0.009 0.000 0.235 246 R C 2.462 178.755 176.300 -0.012 0.000 1.127 246 R CA 1.667 57.758 56.100 -0.014 0.000 0.968 246 R CB -0.721 29.573 30.300 -0.009 0.000 0.861 246 R HN 0.452 nan 8.270 nan 0.000 0.440 247 A N 0.430 123.237 122.820 -0.022 0.000 1.858 247 A HA -0.145 4.170 4.320 -0.009 0.000 0.216 247 A C 2.034 179.602 177.584 -0.027 0.000 1.190 247 A CA 1.485 53.508 52.037 -0.023 0.000 0.617 247 A CB -0.847 18.130 19.000 -0.038 0.000 0.827 247 A HN 0.353 nan 8.150 nan 0.000 0.443 248 L N -0.048 121.152 121.223 -0.040 0.000 1.990 248 L HA -0.231 4.103 4.340 -0.009 0.000 0.213 248 L C 2.293 179.141 176.870 -0.037 0.000 1.072 248 L CA 2.572 57.386 54.840 -0.045 0.000 0.755 248 L CB -0.526 41.502 42.059 -0.052 0.000 0.889 248 L HN 0.379 nan 8.230 nan 0.000 0.432 249 K N -0.548 119.833 120.400 -0.031 0.000 2.032 249 K HA -0.181 4.133 4.320 -0.009 0.000 0.209 249 K C 2.077 178.662 176.600 -0.025 0.000 1.048 249 K CA 2.106 58.373 56.287 -0.033 0.000 0.927 249 K CB -0.369 32.117 32.500 -0.024 0.000 0.712 249 K HN 0.381 nan 8.250 nan 0.000 0.441 250 I N 0.448 121.026 120.570 0.013 0.000 2.127 250 I HA -0.300 3.864 4.170 -0.009 0.000 0.241 250 I C 2.140 178.306 176.117 0.082 0.000 1.075 250 I CA 1.153 62.501 61.300 0.080 0.000 1.334 250 I CB -0.188 37.866 38.000 0.090 0.000 1.040 250 I HN 0.087 nan 8.210 nan 0.000 0.405 251 I N 0.536 121.126 120.570 0.033 0.000 2.439 251 I HA -0.209 3.956 4.170 -0.009 0.000 0.251 251 I C 2.322 178.426 176.117 -0.021 0.000 1.139 251 I CA 1.364 62.677 61.300 0.022 0.000 1.438 251 I CB -0.429 37.570 38.000 -0.003 0.000 1.085 251 I HN 0.053 nan 8.210 nan 0.000 0.427 252 K N 0.114 120.485 120.400 -0.049 0.000 2.280 252 K HA -0.208 4.107 4.320 -0.009 0.000 0.202 252 K C 2.082 178.607 176.600 -0.125 0.000 1.047 252 K CA 1.257 57.499 56.287 -0.074 0.000 0.942 252 K CB 0.099 32.558 32.500 -0.069 0.000 0.739 252 K HN 0.147 nan 8.250 nan 0.000 0.457 253 K N -1.504 118.778 120.400 -0.197 0.000 2.244 253 K HA 0.053 4.367 4.320 -0.009 0.000 0.200 253 K C 0.186 176.448 176.600 -0.562 0.000 1.052 253 K CA 0.494 56.521 56.287 -0.432 0.000 0.980 253 K CB 0.323 32.448 32.500 -0.625 0.000 0.838 253 K HN -0.001 nan 8.250 nan 0.000 0.481 254 Y N -1.899 118.389 120.300 -0.020 0.000 3.310 254 Y HA 0.491 5.035 4.550 -0.009 0.000 0.309 254 Y C 0.917 176.804 175.900 -0.021 0.000 1.629 254 Y CA -0.861 57.228 58.100 -0.019 0.000 0.862 254 Y CB 1.004 39.454 38.460 -0.017 0.000 1.296 254 Y HN -0.138 nan 8.280 nan 0.000 0.737 255 G N -1.409 107.505 108.800 0.190 0.000 5.414 255 G HA2 0.423 4.378 3.960 -0.009 0.000 0.202 255 G HA3 0.423 4.378 3.960 -0.009 0.000 0.202 255 G C 0.151 175.081 174.900 0.050 0.000 0.727 255 G CA 0.185 45.334 45.100 0.080 0.000 0.670 255 G HN 0.837 nan 8.290 nan 0.000 0.442 256 K N -2.930 117.501 120.400 0.052 0.000 3.509 256 K HA 0.259 4.573 4.320 -0.009 0.000 0.302 256 K C 1.056 177.641 176.600 -0.024 0.000 1.355 256 K CA 2.185 58.477 56.287 0.008 0.000 0.953 256 K CB -2.706 29.795 32.500 0.002 0.000 1.321 256 K HN 2.393 nan 8.250 nan 0.000 0.461 276 D N 2.589 122.996 120.400 0.012 0.000 2.265 276 D HA -0.211 4.423 4.640 -0.009 0.000 0.208 276 D C 1.896 178.197 176.300 0.002 0.000 0.977 276 D CA 2.107 56.111 54.000 0.007 0.000 0.871 276 D CB 0.229 41.029 40.800 0.001 0.000 0.925 276 D HN 0.821 nan 8.370 nan 0.000 0.485 277 E N -0.320 119.876 120.200 -0.007 0.000 2.170 277 E HA -0.050 4.294 4.350 -0.009 0.000 0.191 277 E C 2.326 178.897 176.600 -0.047 0.000 0.981 277 E CA 0.310 56.692 56.400 -0.031 0.000 0.830 277 E CB -0.488 29.185 29.700 -0.044 0.000 0.775 277 E HN 0.281 nan 8.360 nan 0.000 0.470 278 I N 1.335 121.894 120.570 -0.018 0.000 2.264 278 I HA -0.243 3.922 4.170 -0.009 0.000 0.248 278 I C 2.676 178.866 176.117 0.122 0.000 1.111 278 I CA 1.173 62.477 61.300 0.005 0.000 1.382 278 I CB -0.393 37.691 38.000 0.140 0.000 1.060 278 I HN 0.083 nan 8.210 nan 0.000 0.418 279 R N 0.804 121.367 120.500 0.105 0.000 2.096 279 R HA -0.173 4.161 4.340 -0.009 0.000 0.240 279 R C 2.438 178.800 176.300 0.104 0.000 1.139 279 R CA 1.738 57.906 56.100 0.113 0.000 0.952 279 R CB -0.854 29.476 30.300 0.051 0.000 0.854 279 R HN 0.487 nan 8.270 nan 0.000 0.436 280 G N 0.778 109.599 108.800 0.035 0.000 2.448 280 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.219 280 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.219 280 G C 1.395 176.286 174.900 -0.016 0.000 1.127 280 G CA 0.329 45.434 45.100 0.008 0.000 0.766 280 G HN 0.159 nan 8.290 nan 0.000 0.552 281 L N -1.192 119.976 121.223 -0.092 0.000 2.291 281 L HA 0.168 4.502 4.340 -0.009 0.000 0.214 281 L C 2.322 179.137 176.870 -0.091 0.000 1.120 281 L CA 0.389 55.094 54.840 -0.225 0.000 0.799 281 L CB -0.173 41.484 42.059 -0.670 0.000 0.925 281 L HN 0.133 nan 8.230 nan 0.000 0.446 282 F N -0.953 119.036 119.950 0.066 0.000 2.343 282 F HA 0.042 4.563 4.527 -0.010 0.000 0.286 282 F C 2.101 177.958 175.800 0.094 0.000 1.057 282 F CA 0.482 58.509 58.000 0.044 0.000 1.365 282 F CB -0.251 38.660 39.000 -0.150 0.000 1.114 282 F HN -0.199 nan 8.300 nan 0.000 0.545 283 L N 0.102 121.463 121.223 0.230 0.000 1.989 283 L HA -0.199 4.135 4.340 -0.009 0.000 0.211 283 L C -0.215 176.731 176.870 0.127 0.000 1.071 283 L CA 1.576 56.503 54.840 0.145 0.000 0.749 283 L CB -0.587 41.524 42.059 0.087 0.000 0.890 283 L HN 0.241 nan 8.230 nan 0.000 0.431 284 N N -1.400 117.353 118.700 0.088 0.000 2.690 284 N HA 0.323 5.057 4.740 -0.009 0.000 0.255 284 N C -2.765 172.745 175.510 -0.001 0.000 1.195 284 N CA -1.255 51.819 53.050 0.039 0.000 0.790 284 N CB 0.646 39.142 38.487 0.014 0.000 1.216 284 N HN -0.068 nan 8.380 nan 0.000 0.528 285 P HA 0.311 nan 4.420 nan 0.000 0.287 285 P C -0.697 176.517 177.300 -0.144 0.000 1.296 285 P CA -0.615 62.443 63.100 -0.070 0.000 0.811 285 P CB 0.843 32.506 31.700 -0.061 0.000 1.211 286 Q N -0.144 119.564 119.800 -0.153 0.000 2.307 286 Q HA 0.392 4.726 4.340 -0.009 0.000 0.261 286 Q C -0.150 175.723 176.000 -0.212 0.000 1.051 286 Q CA 0.161 55.866 55.803 -0.163 0.000 0.911 286 Q CB -0.327 28.339 28.738 -0.120 0.000 1.227 286 Q HN 0.294 nan 8.270 nan 0.000 0.418 287 V N 0.012 119.758 119.914 -0.280 0.000 3.130 287 V HA 0.912 5.027 4.120 -0.009 0.000 0.310 287 V C -0.597 175.334 176.094 -0.271 0.000 1.158 287 V CA -1.220 60.881 62.300 -0.332 0.000 1.029 287 V CB 2.006 33.455 31.823 -0.625 0.000 1.057 287 V HN 0.357 nan 8.190 nan 0.000 0.436 288 V N -1.560 118.292 119.914 -0.103 0.000 2.680 288 V HA 0.939 5.053 4.120 -0.009 0.000 0.309 288 V C 0.262 176.490 176.094 0.224 0.000 1.052 288 V CA -0.525 61.788 62.300 0.022 0.000 0.908 288 V CB 0.900 32.739 31.823 0.027 0.000 1.001 288 V HN 1.476 nan 8.190 nan 0.000 0.431 289 K N 3.934 124.480 120.400 0.243 0.000 2.451 289 K HA 0.399 4.714 4.320 -0.009 0.000 0.280 289 K C -1.197 175.471 176.600 0.113 0.000 1.020 289 K CA -0.326 56.083 56.287 0.204 0.000 1.008 289 K CB -0.713 31.873 32.500 0.143 0.000 0.917 289 K HN 0.839 nan 8.250 nan 0.000 0.478 290 P HA -0.037 nan 4.420 nan 0.000 0.213 290 P C 0.689 178.020 177.300 0.052 0.000 1.170 290 P CA 1.619 64.760 63.100 0.068 0.000 0.889 290 P CB -0.396 31.337 31.700 0.055 0.000 0.782 294 L N 2.616 123.857 121.223 0.030 0.000 2.417 294 L HA 0.457 4.792 4.340 -0.009 0.000 0.258 294 L C -0.655 176.236 176.870 0.035 0.000 1.088 294 L CA -0.322 54.541 54.840 0.038 0.000 0.975 294 L CB 0.431 42.514 42.059 0.041 0.000 1.341 294 L HN 0.575 nan 8.230 nan 0.000 0.431 295 D N 1.803 122.223 120.400 0.033 0.000 2.457 295 D HA 0.441 5.076 4.640 -0.009 0.000 0.240 295 D C -0.384 175.933 176.300 0.028 0.000 1.041 295 D CA -0.490 53.526 54.000 0.027 0.000 0.861 295 D CB 2.952 43.764 40.800 0.020 0.000 1.394 295 D HN 0.175 nan 8.370 nan 0.000 0.473 296 L N 3.086 124.323 121.223 0.023 0.000 2.418 296 L HA 0.137 4.472 4.340 -0.009 0.000 0.274 296 L C 0.495 177.373 176.870 0.014 0.000 1.135 296 L CA -0.138 54.714 54.840 0.020 0.000 0.870 296 L CB 0.099 42.166 42.059 0.012 0.000 1.154 296 L HN 0.181 nan 8.230 nan 0.000 0.462 297 N N 1.955 120.664 118.700 0.016 0.000 2.530 297 N HA 0.273 5.007 4.740 -0.009 0.000 0.283 297 N C -0.540 174.974 175.510 0.005 0.000 1.238 297 N CA -0.711 52.345 53.050 0.011 0.000 0.971 297 N CB 0.660 39.156 38.487 0.014 0.000 1.195 297 N HN 0.419 nan 8.380 nan 0.000 0.583 298 E N 1.284 121.487 120.200 0.004 0.000 2.257 298 E HA 0.165 4.510 4.350 -0.009 0.000 0.278 298 E C -2.054 174.547 176.600 0.002 0.000 1.049 298 E CA -1.403 54.997 56.400 0.000 0.000 0.876 298 E CB 0.524 30.224 29.700 0.000 0.000 1.035 298 E HN 0.319 nan 8.360 nan 0.000 0.419 299 P HA 0.042 nan 4.420 nan 0.000 0.281 299 P C -1.150 176.156 177.300 0.011 0.000 1.286 299 P CA -0.250 62.852 63.100 0.004 0.000 0.772 299 P CB 0.183 31.880 31.700 -0.005 0.000 0.862 300 N N 0.914 119.622 118.700 0.014 0.000 2.473 300 N HA 0.380 5.114 4.740 -0.009 0.000 0.291 300 N C 1.276 176.800 175.510 0.024 0.000 1.083 300 N CA -0.837 52.222 53.050 0.015 0.000 0.951 300 N CB 1.089 39.582 38.487 0.009 0.000 1.164 300 N HN 0.209 nan 8.380 nan 0.000 0.480 301 G N 0.250 109.065 108.800 0.024 0.000 2.494 301 G HA2 -0.129 3.825 3.960 -0.009 0.000 0.216 301 G HA3 -0.129 3.825 3.960 -0.009 0.000 0.216 301 G C 1.392 176.304 174.900 0.021 0.000 1.140 301 G CA 0.672 45.791 45.100 0.031 0.000 0.801 301 G HN 0.773 nan 8.290 nan 0.000 0.536 302 E N 0.839 121.046 120.200 0.011 0.000 2.401 302 E HA -0.055 4.289 4.350 -0.009 0.000 0.199 302 E C 1.734 178.337 176.600 0.004 0.000 1.023 302 E CA 1.618 58.020 56.400 0.002 0.000 0.859 302 E CB -0.370 29.329 29.700 -0.003 0.000 0.780 302 E HN 0.436 nan 8.360 nan 0.000 0.523 303 D N -1.544 118.863 120.400 0.011 0.000 2.455 303 D HA 0.250 4.884 4.640 -0.009 0.000 0.228 303 D C 1.777 178.090 176.300 0.022 0.000 1.070 303 D CA -0.207 53.801 54.000 0.013 0.000 0.881 303 D CB 0.274 41.079 40.800 0.008 0.000 1.087 303 D HN 0.433 nan 8.370 nan 0.000 0.498 304 I N 0.547 121.136 120.570 0.032 0.000 2.233 304 I HA -0.155 4.009 4.170 -0.009 0.000 0.243 304 I C 1.984 178.122 176.117 0.036 0.000 1.093 304 I CA 0.818 62.146 61.300 0.047 0.000 1.380 304 I CB 0.015 38.065 38.000 0.084 0.000 1.067 304 I HN -0.060 nan 8.210 nan 0.000 0.413 305 I N 1.019 121.608 120.570 0.031 0.000 2.286 305 I HA -0.305 3.860 4.170 -0.009 0.000 0.248 305 I C 2.014 178.167 176.117 0.059 0.000 1.115 305 I CA 1.247 62.565 61.300 0.029 0.000 1.392 305 I CB -0.560 37.452 38.000 0.021 0.000 1.065 305 I HN 0.297 nan 8.210 nan 0.000 0.418 306 N N 1.008 119.740 118.700 0.055 0.000 2.149 306 N HA -0.132 4.602 4.740 -0.009 0.000 0.188 306 N C 1.645 177.242 175.510 0.145 0.000 1.019 306 N CA 1.469 54.568 53.050 0.082 0.000 0.857 306 N CB -0.266 38.245 38.487 0.040 0.000 0.997 306 N HN 0.415 nan 8.380 nan 0.000 0.426 307 I N -1.016 119.624 120.570 0.115 0.000 3.941 307 I HA 0.091 4.256 4.170 -0.009 0.000 0.321 307 I C 1.512 177.723 176.117 0.157 0.000 1.284 307 I CA 0.179 61.575 61.300 0.160 0.000 1.226 307 I CB 0.292 38.327 38.000 0.058 0.000 1.045 307 I HN -0.011 nan 8.210 nan 0.000 0.420 308 L N -0.399 120.872 121.223 0.081 0.000 2.471 308 L HA 0.106 4.440 4.340 -0.009 0.000 0.186 308 L C 2.275 179.165 176.870 0.034 0.000 1.191 308 L CA 0.423 55.277 54.840 0.022 0.000 0.835 308 L CB -0.158 41.851 42.059 -0.084 0.000 1.092 308 L HN -0.108 nan 8.230 nan 0.000 0.495 309 V N -1.091 118.840 119.914 0.028 0.000 2.759 309 V HA -0.257 3.857 4.120 -0.009 0.000 0.256 309 V C 1.596 177.746 176.094 0.093 0.000 1.080 309 V CA 1.651 63.971 62.300 0.034 0.000 1.101 309 V CB -0.646 31.193 31.823 0.026 0.000 0.698 309 V HN 0.420 nan 8.190 nan 0.000 0.477 310 Y N 0.718 121.014 120.300 -0.007 0.000 2.543 310 Y HA 0.113 4.657 4.550 -0.010 0.000 0.249 310 Y C 2.554 178.433 175.900 -0.035 0.000 1.081 310 Y CA 0.929 59.018 58.100 -0.018 0.000 1.336 310 Y CB 0.065 38.515 38.460 -0.017 0.000 1.208 310 Y HN 0.031 nan 8.280 nan 0.000 0.502 311 E N -0.513 119.683 120.200 -0.006 0.000 2.118 311 E HA -0.234 4.110 4.350 -0.009 0.000 0.195 311 E C 0.651 176.966 176.600 -0.475 0.000 0.992 311 E CA 1.798 58.052 56.400 -0.244 0.000 0.804 311 E CB -0.140 29.540 29.700 -0.034 0.000 0.741 311 E HN 0.631 nan 8.360 nan 0.000 0.458 312 H N -1.081 117.948 119.070 -0.069 0.000 2.581 312 H HA 0.202 4.753 4.556 -0.009 0.000 0.275 312 H C -0.655 174.628 175.328 -0.075 0.000 1.126 312 H CA -0.331 55.682 56.048 -0.058 0.000 1.097 312 H CB 0.310 30.072 29.762 -0.001 0.000 1.626 312 H HN -0.001 nan 8.280 nan 0.000 0.565 313 N N 0.179 118.854 118.700 -0.042 0.000 2.614 313 N HA -0.251 4.483 4.740 -0.009 0.000 0.276 313 N C -0.868 174.621 175.510 -0.036 0.000 1.119 313 N CA 0.850 53.861 53.050 -0.065 0.000 0.742 313 N CB -1.215 37.208 38.487 -0.105 0.000 0.900 313 N HN 0.370 nan 8.380 nan 0.000 0.549 314 F N -0.139 119.793 119.950 -0.030 0.000 2.457 314 F HA 0.762 5.283 4.527 -0.009 0.000 0.330 314 F C 1.270 177.043 175.800 -0.045 0.000 1.069 314 F CA -0.651 57.316 58.000 -0.054 0.000 1.009 314 F CB 0.799 39.741 39.000 -0.098 0.000 1.276 314 F HN 0.501 nan 8.300 nan 0.000 0.492 315 S N -0.093 115.578 115.700 -0.048 0.000 2.411 315 S HA 0.304 4.769 4.470 -0.009 0.000 0.294 315 S C 0.443 175.026 174.600 -0.027 0.000 1.115 315 S CA 0.302 58.486 58.200 -0.027 0.000 1.071 315 S CB 0.356 63.547 63.200 -0.015 0.000 0.967 315 S HN 0.900 nan 8.310 nan 0.000 0.488 316 E N 2.676 122.866 120.200 -0.017 0.000 2.150 316 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 316 E C 1.839 178.442 176.600 0.004 0.000 0.985 316 E CA 1.164 57.557 56.400 -0.013 0.000 0.814 316 E CB -0.768 28.932 29.700 -0.000 0.000 0.752 316 E HN 0.839 nan 8.360 nan 0.000 0.466 317 E N 2.323 122.529 120.200 0.011 0.000 2.097 317 E HA -0.200 4.145 4.350 -0.009 0.000 0.196 317 E C 2.136 178.758 176.600 0.036 0.000 1.000 317 E CA 1.566 57.979 56.400 0.021 0.000 0.804 317 E CB -0.691 29.020 29.700 0.019 0.000 0.740 317 E HN 0.150 nan 8.360 nan 0.000 0.454 318 R N -0.288 120.242 120.500 0.050 0.000 2.090 318 R HA 0.013 4.348 4.340 -0.009 0.000 0.228 318 R C 2.582 178.937 176.300 0.091 0.000 1.110 318 R CA 1.272 57.431 56.100 0.097 0.000 0.973 318 R CB -0.775 29.627 30.300 0.170 0.000 0.869 318 R HN 0.448 nan 8.270 nan 0.000 0.440 319 V N 2.030 121.969 119.914 0.042 0.000 2.343 319 V HA -0.246 3.868 4.120 -0.009 0.000 0.247 319 V C 2.980 179.132 176.094 0.097 0.000 1.051 319 V CA 2.519 64.850 62.300 0.053 0.000 1.036 319 V CB -0.886 30.889 31.823 -0.080 0.000 0.654 319 V HN 0.413 nan 8.190 nan 0.000 0.451 320 K N 0.622 121.053 120.400 0.052 0.000 2.089 320 K HA -0.271 4.043 4.320 -0.009 0.000 0.210 320 K C 1.716 178.340 176.600 0.038 0.000 1.048 320 K CA 2.249 58.561 56.287 0.042 0.000 0.926 320 K CB -0.951 31.565 32.500 0.027 0.000 0.714 320 K HN 0.637 nan 8.250 nan 0.000 0.448 321 N N -0.703 118.020 118.700 0.037 0.000 2.422 321 N HA 0.048 4.782 4.740 -0.009 0.000 0.181 321 N C 1.902 177.414 175.510 0.004 0.000 1.080 321 N CA 0.928 53.989 53.050 0.019 0.000 0.893 321 N CB 0.479 38.977 38.487 0.019 0.000 0.973 321 N HN 0.538 nan 8.380 nan 0.000 0.456 322 G N 0.585 109.408 108.800 0.038 0.000 2.556 322 G HA2 0.021 3.975 3.960 -0.009 0.000 0.209 322 G HA3 0.021 3.975 3.960 -0.009 0.000 0.209 322 G C 1.413 176.306 174.900 -0.013 0.000 1.159 322 G CA -0.211 44.890 45.100 0.002 0.000 0.828 322 G HN 0.228 nan 8.290 nan 0.000 0.553 323 I N 0.407 121.067 120.570 0.150 0.000 2.493 323 I HA -0.047 4.117 4.170 -0.009 0.000 0.254 323 I C 2.493 178.609 176.117 -0.002 0.000 1.160 323 I CA 1.226 62.581 61.300 0.090 0.000 1.445 323 I CB 0.107 38.214 38.000 0.178 0.000 1.086 323 I HN 0.286 nan 8.210 nan 0.000 0.433 324 E N 1.066 121.267 120.200 0.001 0.000 2.072 324 E HA -0.258 4.086 4.350 -0.009 0.000 0.191 324 E C 2.203 178.777 176.600 -0.043 0.000 0.985 324 E CA 1.164 57.554 56.400 -0.016 0.000 0.801 324 E CB 0.029 29.725 29.700 -0.007 0.000 0.750 324 E HN 0.557 nan 8.360 nan 0.000 0.452 325 R N 0.243 120.702 120.500 -0.067 0.000 2.276 325 R HA -0.026 4.309 4.340 -0.009 0.000 0.203 325 R C 2.247 178.475 176.300 -0.119 0.000 1.017 325 R CA 0.514 56.561 56.100 -0.088 0.000 1.010 325 R CB -0.356 29.885 30.300 -0.097 0.000 0.900 325 R HN 0.125 nan 8.270 nan 0.000 0.469 326 L N 1.363 122.497 121.223 -0.148 0.000 1.961 326 L HA -0.134 4.200 4.340 -0.009 0.000 0.210 326 L C 2.464 179.271 176.870 -0.105 0.000 1.072 326 L CA 2.606 57.343 54.840 -0.171 0.000 0.749 326 L CB -1.145 40.780 42.059 -0.224 0.000 0.889 326 L HN 0.258 nan 8.230 nan 0.000 0.432 327 T N -0.940 113.570 114.554 -0.073 0.000 2.803 327 T HA -0.201 4.143 4.350 -0.009 0.000 0.269 327 T C 1.997 176.671 174.700 -0.045 0.000 1.052 327 T CA 2.289 64.360 62.100 -0.048 0.000 1.136 327 T CB -0.304 68.546 68.868 -0.030 0.000 0.864 327 T HN 0.530 nan 8.240 nan 0.000 0.467 328 K N 0.484 120.854 120.400 -0.050 0.000 2.211 328 K HA 0.395 4.709 4.320 -0.009 0.000 0.203 328 K C 2.422 178.992 176.600 -0.051 0.000 1.050 328 K CA 1.467 57.727 56.287 -0.045 0.000 0.945 328 K CB -1.137 31.336 32.500 -0.044 0.000 0.732 328 K HN 0.636 nan 8.250 nan 0.000 0.451 329 A N 0.660 123.440 122.820 -0.066 0.000 2.016 329 A HA 0.165 4.479 4.320 -0.009 0.000 0.217 329 A C 2.334 179.885 177.584 -0.055 0.000 1.162 329 A CA 1.083 53.079 52.037 -0.068 0.000 0.662 329 A CB -0.251 18.695 19.000 -0.091 0.000 0.812 329 A HN 0.474 nan 8.150 nan 0.000 0.450 330 I N 0.248 120.788 120.570 -0.049 0.000 2.226 330 I HA -0.252 3.912 4.170 -0.009 0.000 0.245 330 I C 3.067 179.167 176.117 -0.028 0.000 1.100 330 I CA 1.614 62.892 61.300 -0.035 0.000 1.374 330 I CB -0.419 37.564 38.000 -0.030 0.000 1.057 330 I HN 0.401 nan 8.210 nan 0.000 0.413 331 K N 0.458 120.841 120.400 -0.028 0.000 2.063 331 K HA -0.200 4.114 4.320 -0.009 0.000 0.208 331 K C 1.949 178.535 176.600 -0.024 0.000 1.048 331 K CA 1.705 57.979 56.287 -0.023 0.000 0.928 331 K CB -0.715 31.772 32.500 -0.022 0.000 0.713 331 K HN 0.336 nan 8.250 nan 0.000 0.442 332 E N -0.681 119.501 120.200 -0.029 0.000 2.230 332 E HA 0.124 4.469 4.350 -0.009 0.000 0.192 332 E C 2.330 178.911 176.600 -0.031 0.000 0.987 332 E CA 0.991 57.374 56.400 -0.030 0.000 0.841 332 E CB 0.075 29.753 29.700 -0.035 0.000 0.783 332 E HN 0.584 nan 8.360 nan 0.000 0.481 333 A N 1.320 124.120 122.820 -0.033 0.000 1.874 333 A HA -0.110 4.204 4.320 -0.009 0.000 0.214 333 A C 2.129 179.699 177.584 -0.024 0.000 1.189 333 A CA 1.325 53.343 52.037 -0.032 0.000 0.615 333 A CB -0.253 18.727 19.000 -0.033 0.000 0.830 333 A HN 0.068 nan 8.150 nan 0.000 0.443 334 K N -0.458 119.930 120.400 -0.019 0.000 2.148 334 K HA -0.085 4.230 4.320 -0.009 0.000 0.204 334 K C 1.959 178.551 176.600 -0.013 0.000 1.050 334 K CA 1.115 57.394 56.287 -0.013 0.000 0.942 334 K CB -0.416 32.078 32.500 -0.010 0.000 0.724 334 K HN 0.413 nan 8.250 nan 0.000 0.446 335 G N 0.597 109.387 108.800 -0.016 0.000 2.433 335 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.216 335 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.216 335 G C 1.544 176.434 174.900 -0.016 0.000 1.186 335 G CA 0.924 46.015 45.100 -0.014 0.000 0.779 335 G HN 0.407 nan 8.290 nan 0.000 0.543 336 A N 0.661 123.467 122.820 -0.022 0.000 2.019 336 A HA -0.021 4.293 4.320 -0.009 0.000 0.219 336 A C 2.625 180.189 177.584 -0.033 0.000 1.164 336 A CA 2.314 54.333 52.037 -0.029 0.000 0.644 336 A CB -0.705 18.273 19.000 -0.037 0.000 0.805 336 A HN 0.589 nan 8.150 nan 0.000 0.449 337 S N -0.164 115.520 115.700 -0.027 0.000 2.400 337 S HA -0.199 4.265 4.470 -0.009 0.000 0.232 337 S C 1.962 176.552 174.600 -0.017 0.000 1.025 337 S CA 1.547 59.733 58.200 -0.024 0.000 0.993 337 S CB -0.328 62.863 63.200 -0.014 0.000 0.808 337 S HN 0.648 nan 8.310 nan 0.000 0.478 338 R N 0.186 120.680 120.500 -0.011 0.000 2.275 338 R HA 0.216 4.550 4.340 -0.009 0.000 0.199 338 R C 0.667 176.969 176.300 0.003 0.000 0.989 338 R CA 0.146 56.245 56.100 -0.001 0.000 1.016 338 R CB -0.084 30.218 30.300 0.003 0.000 0.918 338 R HN 0.410 nan 8.270 nan 0.000 0.473 339 Q N 1.306 121.103 119.800 -0.006 0.000 2.289 339 Q HA 0.022 4.356 4.340 -0.009 0.000 0.273 339 Q C -0.436 175.567 176.000 0.004 0.000 1.029 339 Q CA 0.636 56.440 55.803 0.001 0.000 0.896 339 Q CB 1.082 29.812 28.738 -0.013 0.000 1.182 339 Q HN -0.134 nan 8.270 nan 0.000 0.385 340 T N 2.428 117.007 114.554 0.043 0.000 2.918 340 T HA 0.706 5.050 4.350 -0.009 0.000 0.283 340 T C -0.205 174.524 174.700 0.049 0.000 1.001 340 T CA -0.060 62.071 62.100 0.052 0.000 1.041 340 T CB 0.502 69.466 68.868 0.159 0.000 1.028 340 T HN 0.764 nan 8.240 nan 0.000 0.511 341 G N 2.267 111.057 108.800 -0.016 0.000 2.356 341 G HA2 0.416 4.371 3.960 -0.009 0.000 0.298 341 G HA3 0.416 4.371 3.960 -0.009 0.000 0.298 341 G C 0.665 175.574 174.900 0.015 0.000 1.145 341 G CA -0.583 44.494 45.100 -0.038 0.000 0.850 341 G HN 0.673 nan 8.290 nan 0.000 0.487 342 L N 1.409 122.653 121.223 0.035 0.000 2.456 342 L HA 0.019 4.354 4.340 -0.009 0.000 0.224 342 L C 2.163 178.832 176.870 -0.336 0.000 1.148 342 L CA 1.375 56.272 54.840 0.095 0.000 0.825 342 L CB -0.151 41.972 42.059 0.108 0.000 0.937 342 L HN 0.742 nan 8.230 nan 0.000 0.450 343 D N -0.701 119.327 120.400 -0.619 0.000 2.328 343 D HA -0.137 4.498 4.640 -0.009 0.000 0.226 343 D C 1.446 177.323 176.300 -0.704 0.000 1.066 343 D CA 0.036 53.310 54.000 -1.210 0.000 0.861 343 D CB -0.085 40.316 40.800 -0.664 0.000 0.912 343 D HN 0.521 nan 8.370 nan 0.000 0.521 344 R N -0.906 119.246 120.500 -0.580 0.000 2.388 344 R HA 0.148 4.482 4.340 -0.009 0.000 0.247 344 R C 0.242 176.047 176.300 -0.825 0.000 0.931 344 R CA -0.494 55.190 56.100 -0.693 0.000 1.082 344 R CB -0.374 29.414 30.300 -0.854 0.000 1.135 344 R HN 0.082 nan 8.270 nan 0.000 0.525 345 W N 0.308 121.505 121.300 -0.173 0.000 2.252 345 W HA 0.340 4.993 4.660 -0.010 0.000 0.338 345 W C -0.496 176.132 176.519 0.181 0.000 0.914 345 W CA -1.028 56.314 57.345 -0.004 0.000 1.754 345 W CB 0.010 29.477 29.460 0.013 0.000 1.135 345 W HN -0.055 nan 8.180 nan 0.000 0.531 346 F N 0.000 120.032 119.950 0.137 0.000 2.286 346 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 346 F CA 0.000 58.055 58.000 0.092 0.000 1.383 346 F CB 0.000 39.036 39.000 0.060 0.000 1.145 346 F HN 0.000 nan 8.300 nan 0.000 0.574