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 1ef8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYQYVNVVT INKVAVIEFN YGRKLNALSK VFIDDLMQAL SDLNRPEIRC DATA SEQUENCE IILRAPSGSK VFSAGHDIXX XXXXXXDPLS YDDPLRQITR MIQKFPKPII DATA SEQUENCE SMVEGSVWGG AFEMIMSSDL IIAASTSTFS MTPVNLGVPY NLVGIHNLTR DATA SEQUENCE DAGFHIVKEL IFTASPITAQ RALAVGILNH VVEVEELEDF TLQMAHHISE DATA SEQUENCE KAPLAIAVIK EELRVLGEAH TMNSDEFERI QGMRRAVYDS EDYQEGMNAF DATA SEQUENCE LEKRKPNFVG H 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 0.000 176.109 176.300 -0.319 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 S N -0.296 115.010 115.700 -0.657 0.000 2.532 2 S HA 0.929 5.396 4.470 -0.004 0.000 0.301 2 S C -2.053 171.885 174.600 -1.104 0.000 1.083 2 S CA -0.434 57.384 58.200 -0.638 0.000 1.025 2 S CB 0.905 63.945 63.200 -0.267 0.000 1.056 2 S HN 0.439 nan 8.310 nan 0.000 0.494 3 Y N 0.627 120.924 120.300 -0.005 0.000 2.588 3 Y HA 0.384 4.932 4.550 -0.004 0.000 0.343 3 Y C 1.206 177.080 175.900 -0.043 0.000 1.065 3 Y CA -0.933 57.161 58.100 -0.009 0.000 1.038 3 Y CB 1.033 39.499 38.460 0.010 0.000 1.297 3 Y HN 0.470 nan 8.280 nan 0.000 0.467 4 Q N 0.049 119.887 119.800 0.064 0.000 2.096 4 Q HA -0.078 4.260 4.340 -0.004 0.000 0.197 4 Q C 0.685 176.492 176.000 -0.322 0.000 0.964 4 Q CA 1.641 57.318 55.803 -0.210 0.000 0.838 4 Q CB 0.015 28.500 28.738 -0.422 0.000 0.906 4 Q HN 0.865 nan 8.270 nan 0.000 0.444 5 Y N 0.039 120.413 120.300 0.123 0.000 2.457 5 Y HA 0.129 4.676 4.550 -0.004 0.000 0.263 5 Y C 0.876 176.945 175.900 0.282 0.000 1.164 5 Y CA -0.403 57.800 58.100 0.171 0.000 1.274 5 Y CB 0.790 39.326 38.460 0.126 0.000 1.097 5 Y HN -0.100 nan 8.280 nan 0.000 0.523 6 V N -2.700 117.389 119.914 0.292 0.000 3.147 6 V HA 0.569 4.687 4.120 -0.004 0.000 0.306 6 V C -1.357 174.876 176.094 0.231 0.000 1.209 6 V CA -1.313 61.140 62.300 0.256 0.000 1.023 6 V CB 2.088 33.968 31.823 0.095 0.000 1.059 6 V HN 0.079 nan 8.190 nan 0.000 0.435 7 N N 0.781 119.596 118.700 0.192 0.000 2.314 7 N HA 0.825 5.562 4.740 -0.004 0.000 0.304 7 N C -1.334 174.260 175.510 0.140 0.000 1.073 7 N CA -0.700 52.453 53.050 0.170 0.000 0.822 7 N CB 2.394 40.953 38.487 0.120 0.000 1.280 7 N HN 0.690 nan 8.380 nan 0.000 0.489 8 V N 1.648 121.659 119.914 0.162 0.000 2.656 8 V HA 0.626 4.743 4.120 -0.004 0.000 0.307 8 V C -0.609 175.543 176.094 0.096 0.000 1.051 8 V CA -0.793 61.583 62.300 0.126 0.000 0.893 8 V CB 1.625 33.556 31.823 0.180 0.000 0.999 8 V HN 0.493 nan 8.190 nan 0.000 0.426 9 V N 1.427 121.383 119.914 0.069 0.000 2.760 9 V HA 0.916 5.033 4.120 -0.004 0.000 0.309 9 V C -0.296 175.831 176.094 0.056 0.000 1.077 9 V CA -0.343 61.993 62.300 0.059 0.000 0.910 9 V CB 2.024 33.877 31.823 0.050 0.000 1.008 9 V HN 0.974 nan 8.190 nan 0.000 0.424 10 T N 2.385 116.974 114.554 0.059 0.000 2.824 10 T HA 0.830 5.177 4.350 -0.004 0.000 0.280 10 T C -0.554 174.189 174.700 0.071 0.000 0.995 10 T CA -0.498 61.639 62.100 0.063 0.000 1.009 10 T CB 1.295 70.201 68.868 0.064 0.000 0.955 10 T HN 0.781 nan 8.240 nan 0.000 0.452 11 I N 3.873 124.498 120.570 0.092 0.000 2.466 11 I HA 0.369 4.536 4.170 -0.004 0.000 0.279 11 I C 0.577 176.803 176.117 0.182 0.000 1.033 11 I CA -0.500 60.881 61.300 0.135 0.000 1.123 11 I CB 1.050 39.157 38.000 0.179 0.000 1.237 11 I HN 0.912 nan 8.210 nan 0.000 0.460 12 N N 5.014 123.780 118.700 0.111 0.000 1.424 12 N HA -0.319 4.419 4.740 -0.004 0.000 0.147 12 N C 0.661 176.230 175.510 0.099 0.000 0.709 12 N CA 2.183 55.287 53.050 0.090 0.000 1.052 12 N CB -0.301 38.222 38.487 0.059 0.000 1.281 12 N HN 0.571 nan 8.380 nan 0.000 0.478 13 K N -0.199 120.276 120.400 0.125 0.000 2.404 13 K HA 0.308 4.625 4.320 -0.004 0.000 0.194 13 K C -0.470 176.182 176.600 0.087 0.000 1.023 13 K CA 0.111 56.455 56.287 0.094 0.000 1.094 13 K CB 0.583 33.131 32.500 0.079 0.000 0.841 13 K HN 0.182 nan 8.250 nan 0.000 0.523 14 V N 1.291 121.261 119.914 0.094 0.000 2.532 14 V HA 0.507 4.625 4.120 -0.004 0.000 0.295 14 V C -0.310 175.804 176.094 0.033 0.000 1.041 14 V CA -1.009 61.304 62.300 0.021 0.000 0.926 14 V CB 1.491 33.239 31.823 -0.125 0.000 0.992 14 V HN 0.103 nan 8.190 nan 0.000 0.457 15 A N 4.038 126.875 122.820 0.028 0.000 2.343 15 A HA 0.821 5.138 4.320 -0.004 0.000 0.316 15 A C -0.930 176.662 177.584 0.013 0.000 1.104 15 A CA -0.529 51.529 52.037 0.035 0.000 0.768 15 A CB 1.598 20.630 19.000 0.054 0.000 1.213 15 A HN 0.638 nan 8.150 nan 0.000 0.456 16 V N 4.066 123.988 119.914 0.014 0.000 2.347 16 V HA 0.333 4.451 4.120 -0.004 0.000 0.280 16 V C -0.247 175.848 176.094 0.002 0.000 1.021 16 V CA -0.141 62.159 62.300 0.000 0.000 0.847 16 V CB 1.067 32.891 31.823 0.001 0.000 0.990 16 V HN 0.726 nan 8.190 nan 0.000 0.444 17 I N 4.540 125.100 120.570 -0.017 0.000 2.307 17 I HA 0.427 4.594 4.170 -0.004 0.000 0.289 17 I C 0.196 176.291 176.117 -0.036 0.000 1.021 17 I CA -0.115 61.176 61.300 -0.015 0.000 1.224 17 I CB 1.167 39.145 38.000 -0.036 0.000 1.376 17 I HN 0.667 nan 8.210 nan 0.000 0.470 18 E N 6.543 126.746 120.200 0.005 0.000 2.171 18 E HA 0.393 4.741 4.350 -0.004 0.000 0.271 18 E C -1.029 175.678 176.600 0.178 0.000 0.916 18 E CA -0.828 55.547 56.400 -0.041 0.000 0.774 18 E CB 1.168 30.862 29.700 -0.010 0.000 1.128 18 E HN 0.224 nan 8.360 nan 0.000 0.403 19 F N 2.881 122.901 119.950 0.117 0.000 2.563 19 F HA 0.122 4.646 4.527 -0.005 0.000 0.363 19 F C 0.995 176.919 175.800 0.208 0.000 1.123 19 F CA -0.525 57.627 58.000 0.253 0.000 1.307 19 F CB 0.139 39.253 39.000 0.190 0.000 1.115 19 F HN 0.430 nan 8.300 nan 0.000 0.592 20 N N 2.094 121.105 118.700 0.517 0.000 2.765 20 N HA 0.106 4.844 4.740 -0.004 0.000 0.277 20 N C -1.182 174.564 175.510 0.393 0.000 1.750 20 N CA -0.140 53.111 53.050 0.335 0.000 0.827 20 N CB -0.268 38.364 38.487 0.243 0.000 1.200 20 N HN 0.498 nan 8.380 nan 0.000 0.494 21 Y N -0.413 119.939 120.300 0.086 0.000 2.892 21 Y HA 0.366 4.913 4.550 -0.004 0.000 0.242 21 Y C 1.383 177.228 175.900 -0.093 0.000 1.080 21 Y CA -0.563 57.524 58.100 -0.022 0.000 1.147 21 Y CB 0.235 38.488 38.460 -0.345 0.000 1.229 21 Y HN 0.250 nan 8.280 nan 0.000 0.633 22 G N 1.119 109.923 108.800 0.006 0.000 2.450 22 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.220 22 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.220 22 G C 1.779 176.592 174.900 -0.145 0.000 1.130 22 G CA 1.094 46.154 45.100 -0.065 0.000 0.760 22 G HN 0.534 nan 8.290 nan 0.000 0.557 23 R N -0.305 120.109 120.500 -0.142 0.000 2.127 23 R HA -0.001 4.336 4.340 -0.004 0.000 0.238 23 R C 1.370 177.504 176.300 -0.276 0.000 1.134 23 R CA 1.364 57.371 56.100 -0.156 0.000 0.975 23 R CB -0.088 30.165 30.300 -0.079 0.000 0.865 23 R HN 0.055 nan 8.270 nan 0.000 0.447 24 K N 0.885 120.962 120.400 -0.538 0.000 2.514 24 K HA 0.226 4.543 4.320 -0.004 0.000 0.207 24 K C 0.087 176.391 176.600 -0.494 0.000 1.035 24 K CA -0.215 55.694 56.287 -0.629 0.000 1.113 24 K CB 0.437 32.333 32.500 -1.008 0.000 0.846 24 K HN 0.271 nan 8.250 nan 0.000 0.491 25 L N 1.115 122.137 121.223 -0.335 0.000 3.843 25 L HA -0.337 4.000 4.340 -0.004 0.000 0.411 25 L C -0.597 176.140 176.870 -0.221 0.000 1.205 25 L CA 0.287 55.006 54.840 -0.203 0.000 0.945 25 L CB -2.036 39.939 42.059 -0.140 0.000 1.929 25 L HN 0.412 nan 8.230 nan 0.000 0.934 26 N N -2.680 115.803 118.700 -0.361 0.000 2.735 26 N HA -0.175 4.562 4.740 -0.004 0.000 0.248 26 N C 0.641 175.908 175.510 -0.405 0.000 1.083 26 N CA 1.170 53.931 53.050 -0.481 0.000 0.703 26 N CB -0.830 37.431 38.487 -0.376 0.000 1.005 26 N HN 0.724 nan 8.380 nan 0.000 0.550 27 A N 0.196 122.861 122.820 -0.258 0.000 2.466 27 A HA 0.276 4.593 4.320 -0.004 0.000 0.238 27 A C 1.294 178.901 177.584 0.038 0.000 1.074 27 A CA -0.051 51.952 52.037 -0.056 0.000 0.774 27 A CB 0.238 19.221 19.000 -0.028 0.000 1.015 27 A HN 0.359 nan 8.150 nan 0.000 0.498 28 L N 2.698 124.007 121.223 0.143 0.000 2.803 28 L HA 0.065 4.403 4.340 -0.004 0.000 0.241 28 L C 0.528 177.457 176.870 0.098 0.000 1.404 28 L CA -0.241 54.718 54.840 0.200 0.000 1.211 28 L CB -1.338 40.858 42.059 0.229 0.000 1.585 28 L HN 0.599 nan 8.230 nan 0.000 0.430 29 S N 0.135 115.899 115.700 0.106 0.000 2.584 29 S HA 0.010 4.478 4.470 -0.004 0.000 0.270 29 S C 1.332 175.888 174.600 -0.074 0.000 1.346 29 S CA -0.473 57.726 58.200 -0.001 0.000 1.018 29 S CB 1.700 64.889 63.200 -0.019 0.000 0.899 29 S HN 0.469 nan 8.310 nan 0.000 0.542 30 K N 1.041 121.381 120.400 -0.102 0.000 2.057 30 K HA -0.132 4.185 4.320 -0.004 0.000 0.207 30 K C 1.834 178.336 176.600 -0.163 0.000 1.049 30 K CA 1.831 58.048 56.287 -0.116 0.000 0.931 30 K CB -0.460 31.987 32.500 -0.089 0.000 0.714 30 K HN 0.588 nan 8.250 nan 0.000 0.440 31 V N -0.954 118.823 119.914 -0.227 0.000 2.515 31 V HA -0.144 3.973 4.120 -0.004 0.000 0.250 31 V C 2.086 177.908 176.094 -0.454 0.000 1.058 31 V CA 1.398 63.513 62.300 -0.308 0.000 1.064 31 V CB -0.965 30.630 31.823 -0.381 0.000 0.675 31 V HN 0.276 nan 8.190 nan 0.000 0.461 32 F N 1.074 120.572 119.950 -0.753 0.000 2.098 32 F HA 0.021 4.545 4.527 -0.004 0.000 0.294 32 F C 2.186 177.788 175.800 -0.330 0.000 1.107 32 F CA 1.527 59.116 58.000 -0.684 0.000 1.234 32 F CB -0.268 38.293 39.000 -0.731 0.000 1.002 32 F HN 0.039 nan 8.300 nan 0.000 0.472 33 I N 0.787 121.133 120.570 -0.374 0.000 2.226 33 I HA -0.266 3.901 4.170 -0.004 0.000 0.245 33 I C 2.016 177.949 176.117 -0.308 0.000 1.100 33 I CA 1.377 62.454 61.300 -0.372 0.000 1.374 33 I CB -1.486 36.399 38.000 -0.191 0.000 1.057 33 I HN 0.152 nan 8.210 nan 0.000 0.413 34 D N 0.837 121.104 120.400 -0.222 0.000 2.123 34 D HA -0.188 4.450 4.640 -0.004 0.000 0.196 34 D C 1.806 178.013 176.300 -0.156 0.000 0.992 34 D CA 1.236 55.147 54.000 -0.149 0.000 0.833 34 D CB -0.211 40.537 40.800 -0.086 0.000 0.954 34 D HN 0.286 nan 8.370 nan 0.000 0.455 35 D N 0.040 120.330 120.400 -0.184 0.000 2.097 35 D HA -0.055 4.583 4.640 -0.004 0.000 0.197 35 D C 2.328 178.402 176.300 -0.377 0.000 0.984 35 D CA 0.272 54.172 54.000 -0.167 0.000 0.826 35 D CB -0.291 40.497 40.800 -0.021 0.000 0.973 35 D HN 0.156 nan 8.370 nan 0.000 0.460 36 L N -0.022 120.921 121.223 -0.467 0.000 2.012 36 L HA -0.200 4.137 4.340 -0.004 0.000 0.210 36 L C 2.514 179.173 176.870 -0.351 0.000 1.073 36 L CA 1.040 55.607 54.840 -0.454 0.000 0.748 36 L CB -0.301 41.456 42.059 -0.504 0.000 0.891 36 L HN 0.131 nan 8.230 nan 0.000 0.431 37 M N -1.228 118.204 119.600 -0.280 0.000 2.159 37 M HA -0.251 4.226 4.480 -0.004 0.000 0.263 37 M C 2.282 178.481 176.300 -0.169 0.000 1.063 37 M CA 1.600 56.780 55.300 -0.200 0.000 1.110 37 M CB -0.288 32.228 32.600 -0.141 0.000 1.374 37 M HN 0.197 nan 8.290 nan 0.000 0.411 38 Q N 0.559 120.256 119.800 -0.171 0.000 2.079 38 Q HA -0.059 4.278 4.340 -0.004 0.000 0.200 38 Q C 1.941 177.846 176.000 -0.159 0.000 0.974 38 Q CA 2.120 57.871 55.803 -0.086 0.000 0.840 38 Q CB -0.265 28.494 28.738 0.035 0.000 0.898 38 Q HN 0.465 nan 8.270 nan 0.000 0.430 39 A N 0.182 122.709 122.820 -0.490 0.000 1.902 39 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 39 A C 2.105 179.553 177.584 -0.228 0.000 1.181 39 A CA 1.399 53.093 52.037 -0.572 0.000 0.623 39 A CB -0.804 17.687 19.000 -0.848 0.000 0.818 39 A HN 0.460 nan 8.150 nan 0.000 0.443 40 L N -0.786 120.277 121.223 -0.267 0.000 2.017 40 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 40 L C 2.979 179.821 176.870 -0.047 0.000 1.073 40 L CA 1.599 56.236 54.840 -0.337 0.000 0.745 40 L CB -0.454 41.267 42.059 -0.564 0.000 0.894 40 L HN 0.531 nan 8.230 nan 0.000 0.432 41 S N -0.200 115.508 115.700 0.014 0.000 2.359 41 S HA -0.237 4.230 4.470 -0.004 0.000 0.224 41 S C 1.632 176.320 174.600 0.148 0.000 1.035 41 S CA 1.877 60.157 58.200 0.134 0.000 1.018 41 S CB -0.265 62.979 63.200 0.074 0.000 0.876 41 S HN 0.411 nan 8.310 nan 0.000 0.448 42 D N 0.954 121.424 120.400 0.116 0.000 2.218 42 D HA -0.019 4.618 4.640 -0.004 0.000 0.204 42 D C 1.552 177.935 176.300 0.139 0.000 0.976 42 D CA 0.757 54.840 54.000 0.138 0.000 0.853 42 D CB -0.249 40.671 40.800 0.201 0.000 0.939 42 D HN 0.426 nan 8.370 nan 0.000 0.481 43 L N 0.123 121.440 121.223 0.157 0.000 2.591 43 L HA 0.071 4.408 4.340 -0.004 0.000 0.228 43 L C 0.893 177.920 176.870 0.262 0.000 1.133 43 L CA -0.057 54.893 54.840 0.184 0.000 0.880 43 L CB -0.280 41.871 42.059 0.153 0.000 1.033 43 L HN -0.128 nan 8.230 nan 0.000 0.450 44 N N 1.265 120.122 118.700 0.262 0.000 3.178 44 N HA 0.143 4.880 4.740 -0.004 0.000 0.300 44 N C -0.342 175.190 175.510 0.037 0.000 1.242 44 N CA -0.163 52.963 53.050 0.127 0.000 1.192 44 N CB 0.168 38.713 38.487 0.098 0.000 1.463 44 N HN 0.215 nan 8.380 nan 0.000 0.539 45 R N 0.802 121.328 120.500 0.042 0.000 2.744 45 R HA 0.307 4.644 4.340 -0.004 0.000 0.279 45 R C -1.748 174.557 176.300 0.009 0.000 0.977 45 R CA -1.785 54.330 56.100 0.024 0.000 0.906 45 R CB 1.503 31.830 30.300 0.045 0.000 1.197 45 R HN 0.144 nan 8.270 nan 0.000 0.463 46 P HA -0.192 nan 4.420 nan 0.000 0.217 46 P C -0.048 177.256 177.300 0.007 0.000 1.148 46 P CA 1.380 64.477 63.100 -0.005 0.000 0.828 46 P CB 0.335 32.032 31.700 -0.006 0.000 0.783 47 E N -1.111 119.100 120.200 0.019 0.000 2.482 47 E HA 0.019 4.366 4.350 -0.004 0.000 0.196 47 E C 0.620 177.243 176.600 0.039 0.000 1.047 47 E CA 0.439 56.855 56.400 0.027 0.000 0.869 47 E CB -0.355 29.363 29.700 0.029 0.000 0.836 47 E HN 0.249 nan 8.360 nan 0.000 0.520 48 I N 1.443 122.041 120.570 0.046 0.000 2.354 48 I HA 0.234 4.401 4.170 -0.004 0.000 0.292 48 I C 0.828 176.980 176.117 0.057 0.000 0.989 48 I CA -0.393 60.946 61.300 0.066 0.000 1.188 48 I CB 1.516 39.573 38.000 0.096 0.000 1.342 48 I HN -0.004 nan 8.210 nan 0.000 0.457 49 R N 2.943 123.477 120.500 0.056 0.000 2.316 49 R HA 0.253 4.590 4.340 -0.004 0.000 0.201 49 R C -0.088 176.246 176.300 0.057 0.000 0.888 49 R CA 0.258 56.383 56.100 0.043 0.000 1.041 49 R CB 0.322 30.639 30.300 0.029 0.000 1.115 49 R HN 0.600 nan 8.270 nan 0.000 0.559 50 C N 0.679 120.019 119.300 0.066 0.000 3.082 50 C HA 0.673 5.130 4.460 -0.004 0.000 0.324 50 C C -1.303 173.726 174.990 0.065 0.000 1.210 50 C CA -0.794 58.263 59.018 0.065 0.000 1.366 50 C CB 1.032 28.787 27.740 0.025 0.000 1.756 50 C HN 0.266 nan 8.230 nan 0.000 0.485 51 I N 4.602 125.216 120.570 0.074 0.000 2.509 51 I HA 0.600 4.768 4.170 -0.004 0.000 0.293 51 I C -0.471 175.660 176.117 0.023 0.000 1.020 51 I CA -0.284 61.041 61.300 0.042 0.000 1.088 51 I CB 1.706 39.720 38.000 0.024 0.000 1.267 51 I HN 0.470 nan 8.210 nan 0.000 0.430 52 I N 6.455 127.029 120.570 0.006 0.000 2.436 52 I HA 0.398 4.566 4.170 -0.004 0.000 0.289 52 I C -0.864 175.256 176.117 0.004 0.000 1.010 52 I CA -0.573 60.733 61.300 0.011 0.000 1.098 52 I CB 1.478 39.477 38.000 -0.003 0.000 1.266 52 I HN 0.242 nan 8.210 nan 0.000 0.434 53 L N 7.353 128.597 121.223 0.035 0.000 2.282 53 L HA 0.656 4.993 4.340 -0.004 0.000 0.288 53 L C -0.151 176.699 176.870 -0.033 0.000 1.033 53 L CA -0.543 54.315 54.840 0.030 0.000 0.807 53 L CB 1.307 43.480 42.059 0.190 0.000 1.209 53 L HN 0.698 nan 8.230 nan 0.000 0.423 54 R N 2.664 122.954 120.500 -0.350 0.000 2.734 54 R HA 0.882 5.219 4.340 -0.004 0.000 0.271 54 R C -1.598 174.133 176.300 -0.948 0.000 1.021 54 R CA -0.857 55.036 56.100 -0.345 0.000 0.893 54 R CB 1.648 31.879 30.300 -0.115 0.000 1.244 54 R HN 0.481 nan 8.270 nan 0.000 0.464 55 A N 1.435 123.915 122.820 -0.568 0.000 2.282 55 A HA 0.717 5.034 4.320 -0.004 0.000 0.319 55 A C -2.392 175.118 177.584 -0.123 0.000 1.121 55 A CA -2.100 49.684 52.037 -0.422 0.000 0.836 55 A CB 0.435 19.332 19.000 -0.171 0.000 1.146 55 A HN 0.569 nan 8.150 nan 0.000 0.494 56 P HA 0.035 nan 4.420 nan 0.000 0.267 56 P C 0.144 177.456 177.300 0.020 0.000 1.200 56 P CA 0.143 63.248 63.100 0.008 0.000 0.772 56 P CB 0.414 32.137 31.700 0.038 0.000 0.855 57 S N 1.882 117.595 115.700 0.021 0.000 2.563 57 S HA 0.252 4.720 4.470 -0.004 0.000 0.294 57 S C 1.542 176.159 174.600 0.028 0.000 1.279 57 S CA 1.140 59.356 58.200 0.026 0.000 1.069 57 S CB -1.307 61.908 63.200 0.024 0.000 0.828 57 S HN 0.888 nan 8.310 nan 0.000 0.497 58 G N 3.443 112.262 108.800 0.031 0.000 2.225 58 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.254 58 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.254 58 G C 0.274 175.195 174.900 0.035 0.000 0.988 58 G CA 0.184 45.300 45.100 0.028 0.000 0.625 58 G HN 1.078 nan 8.290 nan 0.000 0.527 59 S N 0.403 116.131 115.700 0.046 0.000 2.593 59 S HA 0.141 4.608 4.470 -0.004 0.000 0.300 59 S C 1.398 176.035 174.600 0.062 0.000 1.267 59 S CA 0.876 59.110 58.200 0.058 0.000 1.065 59 S CB 1.475 64.723 63.200 0.081 0.000 0.807 59 S HN 0.522 nan 8.310 nan 0.000 0.499 60 K N 1.970 122.403 120.400 0.055 0.000 2.186 60 K HA 0.080 4.397 4.320 -0.004 0.000 0.202 60 K C -0.171 176.485 176.600 0.094 0.000 1.052 60 K CA 0.694 57.014 56.287 0.056 0.000 0.965 60 K CB 0.290 32.815 32.500 0.042 0.000 0.746 60 K HN 0.457 nan 8.250 nan 0.000 0.457 61 V N 2.049 122.032 119.914 0.114 0.000 2.378 61 V HA 0.086 4.204 4.120 -0.004 0.000 0.288 61 V C 0.221 176.440 176.094 0.209 0.000 1.016 61 V CA -0.590 61.819 62.300 0.182 0.000 0.840 61 V CB 1.199 33.106 31.823 0.139 0.000 0.994 61 V HN 0.173 nan 8.190 nan 0.000 0.431 62 F N 3.736 123.751 119.950 0.109 0.000 2.075 62 F HA 0.041 4.566 4.527 -0.004 0.000 0.297 62 F C 1.232 177.197 175.800 0.275 0.000 1.113 62 F CA 1.899 59.995 58.000 0.159 0.000 1.218 62 F CB 0.435 39.479 39.000 0.073 0.000 0.984 62 F HN 0.545 nan 8.300 nan 0.000 0.472 63 S N -1.508 114.388 115.700 0.326 0.000 2.584 63 S HA 0.547 5.014 4.470 -0.004 0.000 0.280 63 S C 0.118 174.898 174.600 0.301 0.000 1.162 63 S CA -0.385 57.926 58.200 0.184 0.000 0.951 63 S CB 0.958 64.228 63.200 0.117 0.000 1.108 63 S HN 0.478 nan 8.310 nan 0.000 0.464 64 A N 3.227 126.133 122.820 0.144 0.000 2.168 64 A HA 0.530 4.848 4.320 -0.004 0.000 0.215 64 A C 1.705 179.389 177.584 0.166 0.000 1.152 64 A CA 1.499 53.591 52.037 0.091 0.000 0.716 64 A CB -1.427 17.541 19.000 -0.052 0.000 0.794 64 A HN 2.392 nan 8.150 nan 0.000 0.465 65 G N -0.898 108.022 108.800 0.200 0.000 2.498 65 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.251 65 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.251 65 G C -0.288 174.787 174.900 0.292 0.000 1.170 65 G CA 0.050 45.290 45.100 0.233 0.000 0.944 65 G HN 0.689 nan 8.290 nan 0.000 0.567 66 H N 1.677 120.799 119.070 0.087 0.000 2.897 66 H HA 0.504 5.057 4.556 -0.005 0.000 0.347 66 H C 0.271 175.607 175.328 0.013 0.000 1.068 66 H CA 0.527 56.600 56.048 0.042 0.000 1.426 66 H CB 0.924 30.705 29.762 0.033 0.000 1.410 66 H HN 0.719 nan 8.280 nan 0.000 0.597 67 D N 1.612 122.084 120.400 0.119 0.000 2.362 67 D HA 0.333 4.970 4.640 -0.004 0.000 0.247 67 D C -0.164 176.171 176.300 0.058 0.000 1.050 67 D CA -0.605 53.443 54.000 0.079 0.000 0.839 67 D CB 0.911 41.749 40.800 0.063 0.000 1.283 67 D HN 0.335 nan 8.370 nan 0.000 0.477 78 P HA 0.165 nan 4.420 nan 0.000 0.245 78 P C 0.658 177.942 177.300 -0.027 0.000 1.212 78 P CA 0.269 63.344 63.100 -0.041 0.000 0.774 78 P CB 0.288 32.009 31.700 0.035 0.000 0.999 79 L N -0.229 120.994 121.223 -0.000 0.000 3.154 79 L HA 0.200 4.537 4.340 -0.004 0.000 0.266 79 L C 0.817 177.679 176.870 -0.014 0.000 1.300 79 L CA -0.415 54.404 54.840 -0.036 0.000 1.028 79 L CB 0.122 42.117 42.059 -0.106 0.000 1.412 79 L HN -0.092 nan 8.230 nan 0.000 0.564 80 S N -1.952 113.745 115.700 -0.005 0.000 2.603 80 S HA 0.043 4.511 4.470 -0.004 0.000 0.268 80 S C 1.220 175.855 174.600 0.058 0.000 1.317 80 S CA -0.264 57.958 58.200 0.037 0.000 1.012 80 S CB 0.766 63.979 63.200 0.023 0.000 0.926 80 S HN 0.308 nan 8.310 nan 0.000 0.539 81 Y N 1.492 121.781 120.300 -0.017 0.000 2.172 81 Y HA -0.232 4.315 4.550 -0.005 0.000 0.280 81 Y C 1.581 177.472 175.900 -0.015 0.000 1.209 81 Y CA 2.595 60.688 58.100 -0.011 0.000 1.171 81 Y CB -0.175 38.282 38.460 -0.005 0.000 0.965 81 Y HN 0.732 nan 8.280 nan 0.000 0.520 82 D N -0.049 120.386 120.400 0.058 0.000 2.342 82 D HA 0.006 4.644 4.640 -0.004 0.000 0.221 82 D C -0.304 175.965 176.300 -0.052 0.000 1.101 82 D CA 0.169 54.163 54.000 -0.009 0.000 0.837 82 D CB -0.124 40.705 40.800 0.048 0.000 0.938 82 D HN 0.341 nan 8.370 nan 0.000 0.508 83 D N 0.987 121.346 120.400 -0.068 0.000 2.372 83 D HA 0.035 4.673 4.640 -0.004 0.000 0.243 83 D C -1.244 174.993 176.300 -0.104 0.000 1.121 83 D CA -1.562 52.387 54.000 -0.085 0.000 0.898 83 D CB 1.559 42.305 40.800 -0.090 0.000 1.202 83 D HN -0.100 nan 8.370 nan 0.000 0.428 84 P HA -0.185 nan 4.420 nan 0.000 0.216 84 P C 1.626 178.871 177.300 -0.092 0.000 1.157 84 P CA 0.750 63.786 63.100 -0.107 0.000 0.880 84 P CB 0.184 31.816 31.700 -0.114 0.000 0.791 85 L N -0.646 120.526 121.223 -0.085 0.000 2.046 85 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 85 L C 2.361 179.218 176.870 -0.022 0.000 1.077 85 L CA 1.890 56.730 54.840 -0.000 0.000 0.747 85 L CB -0.808 41.319 42.059 0.113 0.000 0.896 85 L HN -0.192 nan 8.230 nan 0.000 0.432 86 R N -0.470 119.985 120.500 -0.075 0.000 2.081 86 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 86 R C 2.165 178.360 176.300 -0.174 0.000 1.131 86 R CA 1.805 57.827 56.100 -0.130 0.000 0.960 86 R CB -0.703 29.491 30.300 -0.176 0.000 0.856 86 R HN 0.615 nan 8.270 nan 0.000 0.436 87 Q N 0.165 119.869 119.800 -0.160 0.000 2.046 87 Q HA -0.120 4.217 4.340 -0.004 0.000 0.200 87 Q C 2.162 178.102 176.000 -0.100 0.000 0.975 87 Q CA 1.112 56.826 55.803 -0.148 0.000 0.836 87 Q CB -0.221 28.448 28.738 -0.116 0.000 0.896 87 Q HN 0.164 nan 8.270 nan 0.000 0.428 88 I N 0.999 121.520 120.570 -0.081 0.000 2.315 88 I HA -0.238 3.930 4.170 -0.004 0.000 0.248 88 I C 2.323 178.418 176.117 -0.036 0.000 1.117 88 I CA 1.725 62.985 61.300 -0.066 0.000 1.404 88 I CB -0.344 37.612 38.000 -0.074 0.000 1.071 88 I HN 0.293 nan 8.210 nan 0.000 0.419 89 T N -1.714 112.828 114.554 -0.020 0.000 2.777 89 T HA -0.172 4.175 4.350 -0.004 0.000 0.266 89 T C 2.165 176.858 174.700 -0.011 0.000 1.040 89 T CA 1.089 63.190 62.100 0.002 0.000 1.141 89 T CB -0.570 68.308 68.868 0.018 0.000 0.868 89 T HN 0.332 nan 8.240 nan 0.000 0.444 90 R N 0.156 120.632 120.500 -0.041 0.000 2.081 90 R HA 0.101 4.439 4.340 -0.004 0.000 0.235 90 R C 2.661 178.963 176.300 0.004 0.000 1.131 90 R CA 1.596 57.677 56.100 -0.032 0.000 0.960 90 R CB -0.473 29.780 30.300 -0.078 0.000 0.856 90 R HN 0.433 nan 8.270 nan 0.000 0.436 91 M N 0.577 120.174 119.600 -0.005 0.000 2.086 91 M HA -0.173 4.304 4.480 -0.004 0.000 0.261 91 M C 2.085 178.427 176.300 0.070 0.000 1.067 91 M CA 1.708 57.028 55.300 0.032 0.000 1.116 91 M CB -0.026 32.568 32.600 -0.010 0.000 1.348 91 M HN 0.106 nan 8.290 nan 0.000 0.407 92 I N 0.063 120.646 120.570 0.021 0.000 2.226 92 I HA -0.346 3.821 4.170 -0.004 0.000 0.245 92 I C 2.302 178.477 176.117 0.096 0.000 1.100 92 I CA 1.519 62.840 61.300 0.034 0.000 1.374 92 I CB -0.395 37.614 38.000 0.015 0.000 1.057 92 I HN 0.438 nan 8.210 nan 0.000 0.413 93 Q N 0.418 120.257 119.800 0.064 0.000 2.167 93 Q HA -0.176 4.161 4.340 -0.004 0.000 0.202 93 Q C 1.872 177.916 176.000 0.073 0.000 0.970 93 Q CA 1.163 57.000 55.803 0.056 0.000 0.855 93 Q CB -0.001 28.749 28.738 0.021 0.000 0.911 93 Q HN 0.457 nan 8.270 nan 0.000 0.438 94 K N -0.377 120.078 120.400 0.091 0.000 2.393 94 K HA 0.047 4.365 4.320 -0.004 0.000 0.193 94 K C -0.137 176.528 176.600 0.108 0.000 1.026 94 K CA -0.316 56.020 56.287 0.082 0.000 1.064 94 K CB 0.261 32.802 32.500 0.067 0.000 0.833 94 K HN -0.001 nan 8.250 nan 0.000 0.521 95 F N 3.891 123.841 119.950 0.000 0.000 2.571 95 F HA 0.029 4.553 4.527 -0.004 0.000 0.384 95 F C -1.565 174.237 175.800 0.004 0.000 1.058 95 F CA -2.376 55.625 58.000 0.002 0.000 1.200 95 F CB 0.894 39.895 39.000 0.002 0.000 1.077 95 F HN -0.024 nan 8.300 nan 0.000 0.558 96 P HA -0.074 nan 4.420 nan 0.000 0.251 96 P C -0.923 176.262 177.300 -0.192 0.000 1.251 96 P CA 0.898 63.841 63.100 -0.262 0.000 0.763 96 P CB -0.063 31.473 31.700 -0.273 0.000 1.067 97 K N 0.150 120.475 120.400 -0.125 0.000 2.385 97 K HA 0.535 4.853 4.320 -0.004 0.000 0.248 97 K C -2.900 173.809 176.600 0.181 0.000 0.955 97 K CA -2.806 53.515 56.287 0.056 0.000 0.816 97 K CB 1.343 33.923 32.500 0.134 0.000 1.250 97 K HN -0.235 nan 8.250 nan 0.000 0.434 98 P HA 0.189 nan 4.420 nan 0.000 0.271 98 P C -0.803 176.577 177.300 0.134 0.000 1.216 98 P CA 0.017 63.184 63.100 0.113 0.000 0.776 98 P CB 0.460 32.205 31.700 0.075 0.000 0.881 99 I N 3.820 124.458 120.570 0.114 0.000 2.411 99 I HA 0.356 4.523 4.170 -0.004 0.000 0.284 99 I C -0.019 176.143 176.117 0.076 0.000 1.012 99 I CA -0.489 60.862 61.300 0.085 0.000 1.119 99 I CB 1.091 39.128 38.000 0.062 0.000 1.261 99 I HN 0.104 nan 8.210 nan 0.000 0.448 100 I N 4.990 125.602 120.570 0.069 0.000 2.321 100 I HA 0.241 4.409 4.170 -0.004 0.000 0.291 100 I C 0.154 176.323 176.117 0.087 0.000 0.998 100 I CA -0.175 61.171 61.300 0.076 0.000 1.227 100 I CB 1.534 39.576 38.000 0.069 0.000 1.368 100 I HN 0.482 nan 8.210 nan 0.000 0.466 101 S N 7.700 123.459 115.700 0.099 0.000 2.439 101 S HA 0.377 4.845 4.470 -0.004 0.000 0.282 101 S C -0.184 174.460 174.600 0.072 0.000 1.170 101 S CA -0.474 57.798 58.200 0.121 0.000 1.054 101 S CB 0.631 63.911 63.200 0.133 0.000 0.956 101 S HN 0.533 nan 8.310 nan 0.000 0.490 102 M N 5.509 125.162 119.600 0.088 0.000 2.055 102 M HA 0.363 4.841 4.480 -0.004 0.000 0.346 102 M C -1.481 174.846 176.300 0.046 0.000 1.074 102 M CA -0.513 54.825 55.300 0.063 0.000 1.009 102 M CB 0.243 32.886 32.600 0.071 0.000 1.423 102 M HN 0.296 nan 8.290 nan 0.000 0.410 103 V N 4.672 124.533 119.914 -0.088 0.000 2.394 103 V HA 0.418 4.535 4.120 -0.004 0.000 0.282 103 V C -0.321 175.723 176.094 -0.082 0.000 1.031 103 V CA -0.486 61.658 62.300 -0.260 0.000 0.881 103 V CB 1.434 32.987 31.823 -0.450 0.000 0.982 103 V HN 0.801 nan 8.190 nan 0.000 0.451 104 E N 3.612 123.841 120.200 0.049 0.000 2.241 104 E HA 0.622 4.970 4.350 -0.004 0.000 0.263 104 E C -0.041 176.613 176.600 0.090 0.000 0.882 104 E CA 0.242 56.673 56.400 0.052 0.000 0.769 104 E CB 1.827 31.572 29.700 0.075 0.000 1.185 104 E HN 1.072 nan 8.360 nan 0.000 0.415 105 G N 2.203 110.998 108.800 -0.010 0.000 2.566 105 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.599 105 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.599 105 G C -0.572 174.255 174.900 -0.121 0.000 1.292 105 G CA -0.449 44.658 45.100 0.011 0.000 0.922 105 G HN 0.907 nan 8.290 nan 0.000 0.514 106 S N -1.262 114.415 115.700 -0.039 0.000 2.537 106 S HA 0.690 5.158 4.470 -0.004 0.000 0.275 106 S C -0.030 174.446 174.600 -0.207 0.000 1.272 106 S CA -0.231 57.843 58.200 -0.210 0.000 1.050 106 S CB 1.907 65.148 63.200 0.068 0.000 0.961 106 S HN 1.610 nan 8.310 nan 0.000 0.496 107 V N 3.169 122.665 119.914 -0.697 0.000 2.417 107 V HA 0.555 4.673 4.120 -0.004 0.000 0.291 107 V C -1.010 174.741 176.094 -0.572 0.000 1.024 107 V CA -0.600 61.452 62.300 -0.414 0.000 0.861 107 V CB 0.502 32.010 31.823 -0.524 0.000 0.985 107 V HN 0.988 nan 8.190 nan 0.000 0.436 108 W N 2.036 123.360 121.300 0.041 0.000 2.936 108 W HA 0.723 5.380 4.660 -0.004 0.000 0.338 108 W C 0.924 177.498 176.519 0.092 0.000 1.121 108 W CA 0.263 57.641 57.345 0.054 0.000 1.209 108 W CB 1.188 30.673 29.460 0.041 0.000 1.420 108 W HN 0.983 nan 8.180 nan 0.000 0.516 109 G N 1.396 110.383 108.800 0.310 0.000 2.698 109 G HA2 -0.375 3.582 3.960 -0.004 0.000 0.337 109 G HA3 -0.375 3.582 3.960 -0.004 0.000 0.337 109 G C 1.296 176.246 174.900 0.084 0.000 1.286 109 G CA 1.464 46.643 45.100 0.130 0.000 1.000 109 G HN 1.333 nan 8.290 nan 0.000 0.547 110 G N 0.130 108.819 108.800 -0.185 0.000 2.475 110 G HA2 0.117 4.075 3.960 -0.004 0.000 0.220 110 G HA3 0.117 4.075 3.960 -0.004 0.000 0.220 110 G C 2.140 177.171 174.900 0.219 0.000 1.125 110 G CA 3.011 48.071 45.100 -0.067 0.000 0.755 110 G HN 1.822 nan 8.290 nan 0.000 0.565 111 A N 0.099 123.078 122.820 0.264 0.000 1.972 111 A HA 0.082 4.400 4.320 -0.004 0.000 0.219 111 A C 2.161 180.001 177.584 0.427 0.000 1.169 111 A CA 1.244 53.495 52.037 0.357 0.000 0.635 111 A CB -0.477 18.760 19.000 0.395 0.000 0.810 111 A HN 0.461 nan 8.150 nan 0.000 0.446 112 F N 0.069 120.121 119.950 0.170 0.000 2.113 112 F HA -0.163 4.362 4.527 -0.003 0.000 0.297 112 F C 2.461 178.321 175.800 0.100 0.000 1.103 112 F CA 1.512 59.590 58.000 0.129 0.000 1.248 112 F CB 0.039 39.081 39.000 0.071 0.000 0.999 112 F HN 0.381 nan 8.300 nan 0.000 0.475 113 E N 0.601 120.907 120.200 0.175 0.000 2.077 113 E HA -0.301 4.046 4.350 -0.004 0.000 0.193 113 E C 2.263 178.936 176.600 0.121 0.000 0.989 113 E CA 1.300 57.730 56.400 0.051 0.000 0.800 113 E CB -0.194 29.585 29.700 0.133 0.000 0.746 113 E HN 0.495 nan 8.360 nan 0.000 0.452 114 M N 1.109 120.834 119.600 0.209 0.000 2.065 114 M HA -0.205 4.272 4.480 -0.004 0.000 0.259 114 M C 2.400 178.829 176.300 0.216 0.000 1.069 114 M CA 1.950 57.374 55.300 0.208 0.000 1.110 114 M CB -0.321 32.428 32.600 0.248 0.000 1.328 114 M HN 0.275 nan 8.290 nan 0.000 0.405 115 I N -2.064 118.682 120.570 0.293 0.000 2.394 115 I HA -0.240 3.927 4.170 -0.004 0.000 0.251 115 I C 2.071 178.283 176.117 0.159 0.000 1.136 115 I CA 0.973 62.427 61.300 0.257 0.000 1.425 115 I CB -0.647 37.516 38.000 0.272 0.000 1.079 115 I HN 0.305 nan 8.210 nan 0.000 0.425 116 M N 2.044 121.710 119.600 0.111 0.000 2.159 116 M HA -0.131 4.347 4.480 -0.004 0.000 0.263 116 M C 2.647 178.943 176.300 -0.007 0.000 1.063 116 M CA 2.078 57.369 55.300 -0.014 0.000 1.110 116 M CB -1.151 31.338 32.600 -0.185 0.000 1.374 116 M HN 0.631 nan 8.290 nan 0.000 0.411 117 S N 0.087 115.801 115.700 0.023 0.000 2.474 117 S HA -0.035 4.432 4.470 -0.004 0.000 0.235 117 S C 1.156 175.776 174.600 0.034 0.000 0.997 117 S CA 0.390 58.601 58.200 0.018 0.000 0.949 117 S CB -0.626 62.591 63.200 0.029 0.000 0.766 117 S HN 0.520 nan 8.310 nan 0.000 0.517 118 S N 1.408 117.143 115.700 0.059 0.000 2.634 118 S HA 0.233 4.700 4.470 -0.004 0.000 0.261 118 S C 0.475 175.105 174.600 0.050 0.000 1.271 118 S CA -0.324 57.916 58.200 0.066 0.000 0.985 118 S CB 0.391 63.647 63.200 0.093 0.000 0.968 118 S HN 0.307 nan 8.310 nan 0.000 0.568 119 D N -0.010 120.424 120.400 0.057 0.000 2.123 119 D HA 0.141 4.779 4.640 -0.004 0.000 0.200 119 D C 0.082 176.409 176.300 0.045 0.000 0.976 119 D CA 1.098 55.127 54.000 0.048 0.000 0.831 119 D CB -0.281 40.554 40.800 0.058 0.000 0.974 119 D HN 0.262 nan 8.370 nan 0.000 0.469 120 L N -0.193 121.065 121.223 0.058 0.000 2.424 120 L HA 0.433 4.771 4.340 -0.004 0.000 0.258 120 L C -0.916 175.995 176.870 0.068 0.000 0.995 120 L CA -0.509 54.369 54.840 0.064 0.000 0.821 120 L CB 2.925 45.039 42.059 0.092 0.000 1.383 120 L HN -0.196 nan 8.230 nan 0.000 0.410 121 I N 2.890 123.494 120.570 0.057 0.000 2.478 121 I HA 0.501 4.669 4.170 -0.004 0.000 0.287 121 I C -1.051 175.103 176.117 0.062 0.000 1.042 121 I CA -0.320 61.010 61.300 0.048 0.000 1.067 121 I CB 1.831 39.841 38.000 0.017 0.000 1.233 121 I HN 0.352 nan 8.210 nan 0.000 0.431 122 I N 5.460 126.080 120.570 0.084 0.000 2.389 122 I HA 0.747 4.914 4.170 -0.004 0.000 0.288 122 I C -0.043 176.102 176.117 0.046 0.000 0.999 122 I CA -0.232 61.129 61.300 0.102 0.000 1.129 122 I CB 1.892 40.002 38.000 0.184 0.000 1.288 122 I HN 0.684 nan 8.210 nan 0.000 0.444 123 A N 4.507 127.342 122.820 0.024 0.000 2.527 123 A HA 0.922 5.240 4.320 -0.004 0.000 0.293 123 A C -0.593 176.987 177.584 -0.007 0.000 1.117 123 A CA -0.708 51.343 52.037 0.024 0.000 0.723 123 A CB 1.447 20.526 19.000 0.132 0.000 1.313 123 A HN 0.741 nan 8.150 nan 0.000 0.411 124 A N 0.452 123.263 122.820 -0.014 0.000 2.462 124 A HA 0.471 4.788 4.320 -0.004 0.000 0.243 124 A C 1.443 179.015 177.584 -0.020 0.000 1.076 124 A CA 0.398 52.420 52.037 -0.026 0.000 0.773 124 A CB -0.177 18.808 19.000 -0.025 0.000 1.010 124 A HN 2.025 nan 8.150 nan 0.000 0.493 125 S N 0.867 116.549 115.700 -0.029 0.000 2.465 125 S HA -0.168 4.300 4.470 -0.004 0.000 0.241 125 S C 1.266 175.856 174.600 -0.017 0.000 1.000 125 S CA 1.744 59.931 58.200 -0.022 0.000 0.964 125 S CB -0.809 62.374 63.200 -0.029 0.000 0.763 125 S HN 1.200 nan 8.310 nan 0.000 0.512 126 T N -0.345 114.193 114.554 -0.027 0.000 3.086 126 T HA 0.248 4.595 4.350 -0.004 0.000 0.250 126 T C 0.848 175.503 174.700 -0.075 0.000 1.074 126 T CA 0.112 62.189 62.100 -0.037 0.000 0.988 126 T CB -0.325 68.525 68.868 -0.029 0.000 0.988 126 T HN 0.537 nan 8.240 nan 0.000 0.530 127 S N 2.200 117.841 115.700 -0.099 0.000 2.593 127 S HA 0.507 4.975 4.470 -0.004 0.000 0.269 127 S C 0.206 174.603 174.600 -0.339 0.000 1.334 127 S CA -0.307 57.738 58.200 -0.259 0.000 1.015 127 S CB 0.740 63.737 63.200 -0.338 0.000 0.912 127 S HN 0.693 nan 8.310 nan 0.000 0.541 128 T N -1.225 112.913 114.554 -0.693 0.000 2.896 128 T HA 0.768 5.116 4.350 -0.004 0.000 0.297 128 T C -1.283 172.700 174.700 -1.195 0.000 1.108 128 T CA -0.811 60.916 62.100 -0.621 0.000 1.004 128 T CB 0.864 69.512 68.868 -0.367 0.000 1.159 128 T HN 0.543 nan 8.240 nan 0.000 0.499 129 F N -0.086 119.515 119.950 -0.581 0.000 2.581 129 F HA 0.726 5.251 4.527 -0.004 0.000 0.311 129 F C -0.162 175.229 175.800 -0.683 0.000 1.113 129 F CA -0.816 56.677 58.000 -0.844 0.000 0.935 129 F CB 2.661 40.992 39.000 -1.115 0.000 1.232 129 F HN 0.717 nan 8.300 nan 0.000 0.445 130 S N 2.761 118.150 115.700 -0.519 0.000 2.575 130 S HA 0.554 5.022 4.470 -0.004 0.000 0.278 130 S C -1.185 173.493 174.600 0.129 0.000 1.139 130 S CA -0.547 57.546 58.200 -0.179 0.000 0.954 130 S CB 1.926 64.969 63.200 -0.263 0.000 1.054 130 S HN 0.521 nan 8.310 nan 0.000 0.483 131 M N 3.627 123.364 119.600 0.228 0.000 2.069 131 M HA 0.318 4.796 4.480 -0.004 0.000 0.349 131 M C 0.873 177.231 176.300 0.096 0.000 1.194 131 M CA -0.758 54.640 55.300 0.163 0.000 1.081 131 M CB 0.128 32.752 32.600 0.041 0.000 1.500 131 M HN 0.770 nan 8.290 nan 0.000 0.438 132 T N 1.478 116.100 114.554 0.114 0.000 3.134 132 T HA 0.299 4.646 4.350 -0.004 0.000 0.260 132 T C -1.468 173.280 174.700 0.079 0.000 1.027 132 T CA -0.560 61.614 62.100 0.123 0.000 0.913 132 T CB -0.666 68.321 68.868 0.200 0.000 1.046 132 T HN 0.434 nan 8.240 nan 0.000 0.553 133 P HA -0.103 nan 4.420 nan 0.000 0.217 133 P C 1.876 179.214 177.300 0.064 0.000 1.148 133 P CA 1.127 64.282 63.100 0.091 0.000 0.828 133 P CB -0.361 31.426 31.700 0.145 0.000 0.783 134 V N -3.137 116.799 119.914 0.037 0.000 3.141 134 V HA -0.068 4.050 4.120 -0.004 0.000 0.265 134 V C 1.919 178.022 176.094 0.016 0.000 1.126 134 V CA 1.583 63.875 62.300 -0.013 0.000 1.141 134 V CB -1.596 30.220 31.823 -0.012 0.000 0.743 134 V HN -0.071 nan 8.190 nan 0.000 0.492 135 N N 0.897 119.659 118.700 0.103 0.000 2.216 135 N HA 0.031 4.768 4.740 -0.004 0.000 0.183 135 N C 1.372 177.053 175.510 0.285 0.000 1.017 135 N CA 1.598 54.768 53.050 0.199 0.000 0.861 135 N CB -0.267 38.326 38.487 0.177 0.000 0.986 135 N HN 0.499 nan 8.380 nan 0.000 0.428 136 L N -1.118 120.206 121.223 0.168 0.000 2.616 136 L HA 0.326 4.664 4.340 -0.004 0.000 0.229 136 L C 1.139 178.103 176.870 0.157 0.000 1.110 136 L CA 0.317 55.263 54.840 0.176 0.000 0.884 136 L CB 0.109 42.189 42.059 0.034 0.000 1.115 136 L HN 0.195 nan 8.230 nan 0.000 0.481 137 G N -0.127 108.675 108.800 0.002 0.000 2.137 137 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.237 137 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.237 137 G C 0.158 175.143 174.900 0.142 0.000 1.002 137 G CA 0.064 45.118 45.100 -0.076 0.000 0.702 137 G HN 0.072 nan 8.290 nan 0.000 0.515 138 V N 2.099 122.109 119.914 0.159 0.000 2.508 138 V HA 0.389 4.507 4.120 -0.004 0.000 0.281 138 V C -1.202 174.888 176.094 -0.006 0.000 1.041 138 V CA -0.855 61.551 62.300 0.177 0.000 1.016 138 V CB 1.354 33.332 31.823 0.257 0.000 0.984 138 V HN 0.253 nan 8.190 nan 0.000 0.478 139 P HA 0.180 nan 4.420 nan 0.000 0.256 139 P C -0.579 176.641 177.300 -0.132 0.000 1.689 139 P CA -0.398 62.525 63.100 -0.294 0.000 1.124 139 P CB -0.133 31.166 31.700 -0.668 0.000 1.766 140 Y N 3.731 123.979 120.300 -0.086 0.000 2.788 140 Y HA -0.097 4.451 4.550 -0.005 0.000 0.341 140 Y C 1.571 177.464 175.900 -0.011 0.000 1.258 140 Y CA 0.737 58.828 58.100 -0.015 0.000 1.503 140 Y CB 0.397 38.855 38.460 -0.002 0.000 1.325 140 Y HN 0.376 nan 8.280 nan 0.000 0.614 141 N N 3.688 122.330 118.700 -0.097 0.000 2.445 141 N HA 0.036 4.773 4.740 -0.004 0.000 0.264 141 N C 0.694 176.265 175.510 0.101 0.000 1.227 141 N CA -0.341 52.710 53.050 0.001 0.000 0.963 141 N CB 0.785 39.253 38.487 -0.031 0.000 1.188 141 N HN 0.813 nan 8.380 nan 0.000 0.491 142 L N 0.621 121.894 121.223 0.084 0.000 1.989 142 L HA -0.205 4.132 4.340 -0.004 0.000 0.211 142 L C 2.394 179.347 176.870 0.137 0.000 1.071 142 L CA 1.252 56.149 54.840 0.094 0.000 0.749 142 L CB -0.337 41.760 42.059 0.065 0.000 0.890 142 L HN 0.386 nan 8.230 nan 0.000 0.431 143 V N -0.017 119.978 119.914 0.135 0.000 2.332 143 V HA -0.272 3.846 4.120 -0.004 0.000 0.248 143 V C 2.570 178.762 176.094 0.164 0.000 1.055 143 V CA 2.061 64.454 62.300 0.155 0.000 1.038 143 V CB -1.318 30.576 31.823 0.119 0.000 0.651 143 V HN 0.626 nan 8.190 nan 0.000 0.450 144 G N 0.022 108.928 108.800 0.177 0.000 2.421 144 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.216 144 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.216 144 G C 1.467 176.554 174.900 0.313 0.000 1.171 144 G CA 0.937 46.226 45.100 0.315 0.000 0.775 144 G HN 0.370 nan 8.290 nan 0.000 0.543 145 I N 0.587 121.329 120.570 0.287 0.000 2.226 145 I HA -0.128 4.039 4.170 -0.004 0.000 0.245 145 I C 2.208 178.389 176.117 0.107 0.000 1.100 145 I CA 1.233 62.606 61.300 0.121 0.000 1.374 145 I CB -1.548 36.509 38.000 0.095 0.000 1.057 145 I HN 0.366 nan 8.210 nan 0.000 0.413 146 H N 1.044 120.128 119.070 0.023 0.000 2.353 146 H HA -0.197 4.356 4.556 -0.006 0.000 0.298 146 H C 1.811 177.112 175.328 -0.044 0.000 1.103 146 H CA 1.335 57.375 56.048 -0.014 0.000 1.293 146 H CB 0.344 30.097 29.762 -0.015 0.000 1.372 146 H HN 0.297 nan 8.280 nan 0.000 0.501 147 N N 0.585 119.300 118.700 0.026 0.000 2.364 147 N HA -0.108 4.630 4.740 -0.004 0.000 0.183 147 N C 1.430 176.878 175.510 -0.103 0.000 1.022 147 N CA 0.739 53.750 53.050 -0.066 0.000 0.883 147 N CB -0.024 38.453 38.487 -0.017 0.000 0.965 147 N HN 0.456 nan 8.380 nan 0.000 0.438 148 L N -0.112 121.049 121.223 -0.104 0.000 2.607 148 L HA 0.124 4.462 4.340 -0.004 0.000 0.228 148 L C 1.322 178.108 176.870 -0.139 0.000 1.123 148 L CA 0.438 55.162 54.840 -0.193 0.000 0.890 148 L CB -0.039 41.861 42.059 -0.265 0.000 1.103 148 L HN 0.114 nan 8.230 nan 0.000 0.468 149 T N -4.702 109.824 114.554 -0.047 0.000 3.092 149 T HA 0.144 4.491 4.350 -0.004 0.000 0.258 149 T C 1.440 176.152 174.700 0.020 0.000 1.031 149 T CA -0.355 61.763 62.100 0.029 0.000 0.925 149 T CB 0.078 69.055 68.868 0.183 0.000 1.036 149 T HN 0.209 nan 8.240 nan 0.000 0.544 150 R N 0.744 121.214 120.500 -0.049 0.000 2.334 150 R HA 0.269 4.607 4.340 -0.004 0.000 0.216 150 R C 0.727 176.996 176.300 -0.051 0.000 0.905 150 R CA 0.337 56.404 56.100 -0.055 0.000 1.064 150 R CB 0.268 30.509 30.300 -0.098 0.000 1.046 150 R HN 0.486 nan 8.270 nan 0.000 0.508 151 D N 0.466 120.831 120.400 -0.059 0.000 3.084 151 D HA 0.127 4.764 4.640 -0.004 0.000 0.294 151 D C 0.340 176.608 176.300 -0.054 0.000 1.165 151 D CA 0.256 54.218 54.000 -0.063 0.000 1.008 151 D CB 0.336 41.086 40.800 -0.082 0.000 1.266 151 D HN 0.092 nan 8.370 nan 0.000 0.449 152 A N 1.095 123.880 122.820 -0.058 0.000 2.282 152 A HA 0.607 4.924 4.320 -0.004 0.000 0.319 152 A C 0.555 178.131 177.584 -0.014 0.000 1.121 152 A CA -0.105 51.905 52.037 -0.045 0.000 0.836 152 A CB 1.032 19.997 19.000 -0.059 0.000 1.146 152 A HN 0.102 nan 8.150 nan 0.000 0.494 153 G N -0.837 107.959 108.800 -0.005 0.000 2.667 153 G HA2 0.366 4.323 3.960 -0.004 0.000 0.250 153 G HA3 0.366 4.323 3.960 -0.004 0.000 0.250 153 G C 0.447 175.397 174.900 0.083 0.000 1.212 153 G CA -0.233 44.880 45.100 0.021 0.000 0.874 153 G HN 0.483 nan 8.290 nan 0.000 0.561 154 F N -0.168 119.686 119.950 -0.159 0.000 2.065 154 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 154 F C 2.715 178.455 175.800 -0.101 0.000 1.112 154 F CA 2.099 60.007 58.000 -0.154 0.000 1.212 154 F CB -0.901 37.986 39.000 -0.188 0.000 0.975 154 F HN 0.653 nan 8.300 nan 0.000 0.476 155 H N -1.238 117.891 119.070 0.098 0.000 2.352 155 H HA -0.190 4.364 4.556 -0.003 0.000 0.299 155 H C 2.274 177.552 175.328 -0.085 0.000 1.097 155 H CA 1.192 57.233 56.048 -0.013 0.000 1.311 155 H CB -0.044 29.727 29.762 0.016 0.000 1.377 155 H HN 0.112 nan 8.280 nan 0.000 0.504 156 I N 0.387 120.995 120.570 0.064 0.000 2.202 156 I HA -0.211 3.956 4.170 -0.004 0.000 0.242 156 I C 2.417 178.477 176.117 -0.095 0.000 1.091 156 I CA 0.884 62.177 61.300 -0.012 0.000 1.368 156 I CB -0.796 37.197 38.000 -0.011 0.000 1.058 156 I HN 0.150 nan 8.210 nan 0.000 0.410 157 V N 1.248 121.081 119.914 -0.136 0.000 2.287 157 V HA -0.301 3.817 4.120 -0.004 0.000 0.248 157 V C 2.518 178.396 176.094 -0.360 0.000 1.053 157 V CA 1.805 63.967 62.300 -0.230 0.000 1.027 157 V CB -0.740 30.930 31.823 -0.254 0.000 0.646 157 V HN 0.404 nan 8.190 nan 0.000 0.447 158 K N -0.338 119.776 120.400 -0.476 0.000 2.097 158 K HA -0.237 4.080 4.320 -0.004 0.000 0.206 158 K C 2.226 178.399 176.600 -0.713 0.000 1.049 158 K CA 1.672 57.435 56.287 -0.874 0.000 0.933 158 K CB -0.167 31.789 32.500 -0.906 0.000 0.717 158 K HN 0.628 nan 8.250 nan 0.000 0.442 159 E N 1.414 121.429 120.200 -0.309 0.000 2.047 159 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 159 E C 2.028 178.577 176.600 -0.086 0.000 0.987 159 E CA 0.815 57.137 56.400 -0.130 0.000 0.799 159 E CB -0.018 29.650 29.700 -0.053 0.000 0.752 159 E HN 0.201 nan 8.360 nan 0.000 0.449 160 L N 0.645 121.807 121.223 -0.101 0.000 2.013 160 L HA -0.231 4.106 4.340 -0.004 0.000 0.212 160 L C 2.674 179.527 176.870 -0.030 0.000 1.073 160 L CA 1.273 56.090 54.840 -0.039 0.000 0.753 160 L CB -0.481 41.562 42.059 -0.026 0.000 0.890 160 L HN 0.282 nan 8.230 nan 0.000 0.432 161 I N -1.381 119.119 120.570 -0.116 0.000 2.333 161 I HA -0.230 3.937 4.170 -0.004 0.000 0.246 161 I C 2.362 178.566 176.117 0.144 0.000 1.106 161 I CA 0.908 62.175 61.300 -0.055 0.000 1.411 161 I CB -0.204 37.701 38.000 -0.159 0.000 1.082 161 I HN 0.084 nan 8.210 nan 0.000 0.420 162 F N 1.013 120.933 119.950 -0.050 0.000 2.234 162 F HA -0.141 4.383 4.527 -0.004 0.000 0.299 162 F C 2.892 178.686 175.800 -0.010 0.000 1.087 162 F CA 1.590 59.569 58.000 -0.036 0.000 1.340 162 F CB -1.691 37.287 39.000 -0.036 0.000 1.031 162 F HN 0.205 nan 8.300 nan 0.000 0.500 163 T N -3.032 111.630 114.554 0.181 0.000 3.044 163 T HA 0.428 4.776 4.350 -0.004 0.000 0.255 163 T C 1.600 176.366 174.700 0.110 0.000 1.073 163 T CA 0.635 62.809 62.100 0.123 0.000 1.125 163 T CB -0.169 68.752 68.868 0.089 0.000 0.908 163 T HN 0.299 nan 8.240 nan 0.000 0.480 164 A N 0.709 123.591 122.820 0.103 0.000 2.829 164 A HA -0.161 4.156 4.320 -0.004 0.000 0.267 164 A C 0.759 178.410 177.584 0.111 0.000 1.370 164 A CA 0.817 52.921 52.037 0.112 0.000 0.900 164 A CB -2.571 16.509 19.000 0.134 0.000 1.044 164 A HN 0.654 nan 8.150 nan 0.000 0.691 165 S N 1.435 117.183 115.700 0.080 0.000 2.584 165 S HA 0.556 5.023 4.470 -0.004 0.000 0.273 165 S C -1.719 172.890 174.600 0.016 0.000 1.311 165 S CA -0.483 57.754 58.200 0.061 0.000 1.034 165 S CB 0.866 64.096 63.200 0.050 0.000 0.939 165 S HN 0.534 nan 8.310 nan 0.000 0.513 166 P HA 0.412 nan 4.420 nan 0.000 0.276 166 P C -0.702 176.565 177.300 -0.055 0.000 1.244 166 P CA -0.539 62.492 63.100 -0.114 0.000 0.801 166 P CB 0.338 31.931 31.700 -0.178 0.000 1.006 167 I N -2.154 118.387 120.570 -0.048 0.000 2.785 167 I HA 0.608 4.775 4.170 -0.004 0.000 0.302 167 I C 0.169 176.305 176.117 0.031 0.000 1.069 167 I CA -0.972 60.325 61.300 -0.005 0.000 1.045 167 I CB 2.247 40.246 38.000 -0.001 0.000 1.236 167 I HN 0.283 nan 8.210 nan 0.000 0.429 168 T N 1.441 116.007 114.554 0.021 0.000 2.788 168 T HA 0.484 4.831 4.350 -0.004 0.000 0.287 168 T C 1.211 175.963 174.700 0.086 0.000 1.007 168 T CA -0.043 62.081 62.100 0.040 0.000 1.005 168 T CB 1.511 70.383 68.868 0.008 0.000 1.012 168 T HN 0.876 nan 8.240 nan 0.000 0.530 169 A N 0.565 123.461 122.820 0.126 0.000 1.972 169 A HA -0.082 4.235 4.320 -0.004 0.000 0.219 169 A C 2.364 179.943 177.584 -0.009 0.000 1.169 169 A CA 1.481 53.598 52.037 0.133 0.000 0.635 169 A CB -1.012 18.069 19.000 0.135 0.000 0.810 169 A HN 0.829 nan 8.150 nan 0.000 0.446 170 Q N -0.678 119.116 119.800 -0.010 0.000 2.084 170 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 170 Q C 2.211 178.183 176.000 -0.045 0.000 0.978 170 Q CA 1.846 57.630 55.803 -0.031 0.000 0.844 170 Q CB -0.312 28.413 28.738 -0.022 0.000 0.898 170 Q HN 0.727 nan 8.270 nan 0.000 0.426 171 R N -0.132 120.343 120.500 -0.040 0.000 2.090 171 R HA 0.016 4.354 4.340 -0.004 0.000 0.228 171 R C 1.991 178.240 176.300 -0.084 0.000 1.110 171 R CA 1.020 57.091 56.100 -0.048 0.000 0.973 171 R CB -0.214 30.067 30.300 -0.032 0.000 0.869 171 R HN 0.275 nan 8.270 nan 0.000 0.440 172 A N 1.059 123.799 122.820 -0.133 0.000 1.933 172 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 172 A C 1.981 179.449 177.584 -0.192 0.000 1.175 172 A CA 1.169 53.066 52.037 -0.234 0.000 0.628 172 A CB -0.477 18.198 19.000 -0.542 0.000 0.814 172 A HN 0.390 nan 8.150 nan 0.000 0.444 173 L N -0.427 120.704 121.223 -0.153 0.000 2.044 173 L HA 0.039 4.376 4.340 -0.004 0.000 0.205 173 L C 2.672 179.481 176.870 -0.102 0.000 1.075 173 L CA 2.115 56.878 54.840 -0.130 0.000 0.747 173 L CB -0.728 41.267 42.059 -0.106 0.000 0.903 173 L HN 0.303 nan 8.230 nan 0.000 0.435 174 A N -0.647 122.125 122.820 -0.080 0.000 1.940 174 A HA -0.162 4.155 4.320 -0.004 0.000 0.219 174 A C 2.134 179.683 177.584 -0.059 0.000 1.176 174 A CA 2.028 54.029 52.037 -0.061 0.000 0.631 174 A CB -1.282 17.691 19.000 -0.045 0.000 0.814 174 A HN 0.551 nan 8.150 nan 0.000 0.446 175 V N -3.855 116.019 119.914 -0.066 0.000 3.573 175 V HA 0.490 4.608 4.120 -0.004 0.000 0.270 175 V C 1.359 177.414 176.094 -0.065 0.000 1.221 175 V CA 1.048 63.313 62.300 -0.057 0.000 1.163 175 V CB -0.687 31.105 31.823 -0.052 0.000 0.847 175 V HN 1.517 nan 8.190 nan 0.000 0.468 176 G N 0.285 109.036 108.800 -0.081 0.000 2.179 176 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.220 176 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.220 176 G C 0.525 175.367 174.900 -0.097 0.000 0.990 176 G CA 0.366 45.416 45.100 -0.083 0.000 0.646 176 G HN 0.504 nan 8.290 nan 0.000 0.517 177 I N 0.389 120.888 120.570 -0.117 0.000 2.233 177 I HA 0.159 4.326 4.170 -0.004 0.000 0.243 177 I C 1.577 177.609 176.117 -0.141 0.000 1.093 177 I CA 0.937 62.160 61.300 -0.129 0.000 1.380 177 I CB -0.112 37.802 38.000 -0.144 0.000 1.067 177 I HN 0.134 nan 8.210 nan 0.000 0.413 178 L N 0.343 121.459 121.223 -0.178 0.000 2.399 178 L HA 0.218 4.556 4.340 -0.004 0.000 0.265 178 L C 0.680 177.466 176.870 -0.139 0.000 1.089 178 L CA -0.214 54.532 54.840 -0.158 0.000 0.802 178 L CB 0.896 42.843 42.059 -0.186 0.000 1.180 178 L HN 0.004 nan 8.230 nan 0.000 0.454 179 N N -1.152 117.483 118.700 -0.109 0.000 2.278 179 N HA 0.047 4.784 4.740 -0.004 0.000 0.181 179 N C -0.348 174.870 175.510 -0.487 0.000 1.023 179 N CA 0.871 53.804 53.050 -0.194 0.000 0.862 179 N CB 0.299 38.785 38.487 -0.001 0.000 1.003 179 N HN 0.442 nan 8.380 nan 0.000 0.431 180 H N -1.352 117.703 119.070 -0.025 0.000 3.012 180 H HA 0.445 4.998 4.556 -0.004 0.000 0.367 180 H C -1.323 173.915 175.328 -0.150 0.000 1.211 180 H CA -0.691 55.299 56.048 -0.096 0.000 1.139 180 H CB 1.792 31.466 29.762 -0.146 0.000 1.838 180 H HN -0.281 nan 8.280 nan 0.000 0.550 181 V N 2.554 122.435 119.914 -0.056 0.000 2.487 181 V HA 0.422 4.540 4.120 -0.004 0.000 0.298 181 V C -0.095 175.899 176.094 -0.167 0.000 1.028 181 V CA -0.735 61.511 62.300 -0.090 0.000 0.860 181 V CB 1.812 33.598 31.823 -0.062 0.000 0.991 181 V HN 0.581 nan 8.190 nan 0.000 0.427 182 V N 1.503 121.311 119.914 -0.177 0.000 3.130 182 V HA 0.719 4.836 4.120 -0.004 0.000 0.310 182 V C -0.497 175.532 176.094 -0.108 0.000 1.158 182 V CA -0.881 61.296 62.300 -0.206 0.000 1.029 182 V CB 2.332 33.930 31.823 -0.376 0.000 1.057 182 V HN 0.706 nan 8.190 nan 0.000 0.436 183 E N 1.579 121.731 120.200 -0.081 0.000 2.384 183 E HA 0.138 4.485 4.350 -0.004 0.000 0.266 183 E C 1.506 178.088 176.600 -0.030 0.000 1.012 183 E CA 0.669 57.043 56.400 -0.042 0.000 0.901 183 E CB 1.713 31.397 29.700 -0.028 0.000 0.967 183 E HN 0.978 nan 8.360 nan 0.000 0.435 184 V N 1.892 121.795 119.914 -0.018 0.000 2.317 184 V HA -0.334 3.783 4.120 -0.004 0.000 0.251 184 V C 1.866 177.964 176.094 0.006 0.000 1.065 184 V CA 2.086 64.383 62.300 -0.005 0.000 1.049 184 V CB -0.862 30.962 31.823 0.001 0.000 0.651 184 V HN 0.612 nan 8.190 nan 0.000 0.450 185 E N 1.639 121.842 120.200 0.006 0.000 2.209 185 E HA -0.272 4.075 4.350 -0.004 0.000 0.196 185 E C 1.739 178.353 176.600 0.023 0.000 0.993 185 E CA 1.991 58.399 56.400 0.014 0.000 0.819 185 E CB -0.481 29.227 29.700 0.012 0.000 0.745 185 E HN 0.881 nan 8.360 nan 0.000 0.477 186 E N 0.417 120.629 120.200 0.020 0.000 2.481 186 E HA 0.202 4.549 4.350 -0.004 0.000 0.198 186 E C 1.956 178.596 176.600 0.067 0.000 1.027 186 E CA -0.318 56.109 56.400 0.044 0.000 0.900 186 E CB 0.204 29.927 29.700 0.038 0.000 0.993 186 E HN 0.056 nan 8.360 nan 0.000 0.482 187 L N 1.458 122.702 121.223 0.035 0.000 1.978 187 L HA -0.304 4.034 4.340 -0.004 0.000 0.218 187 L C 2.486 179.416 176.870 0.101 0.000 1.075 187 L CA 1.999 56.867 54.840 0.046 0.000 0.767 187 L CB -0.191 41.883 42.059 0.026 0.000 0.890 187 L HN 0.277 nan 8.230 nan 0.000 0.434 188 E N -0.253 119.992 120.200 0.076 0.000 2.038 188 E HA -0.277 4.071 4.350 -0.004 0.000 0.195 188 E C 1.662 178.313 176.600 0.085 0.000 1.000 188 E CA 2.027 58.470 56.400 0.071 0.000 0.803 188 E CB 0.059 29.790 29.700 0.051 0.000 0.750 188 E HN 0.523 nan 8.360 nan 0.000 0.448 189 D N -0.201 120.254 120.400 0.092 0.000 2.097 189 D HA -0.168 4.469 4.640 -0.004 0.000 0.195 189 D C 1.596 177.954 176.300 0.097 0.000 0.989 189 D CA 0.897 54.949 54.000 0.087 0.000 0.827 189 D CB -0.429 40.416 40.800 0.075 0.000 0.966 189 D HN 0.202 nan 8.370 nan 0.000 0.456 190 F N 1.291 121.230 119.950 -0.017 0.000 2.126 190 F HA -0.249 4.275 4.527 -0.005 0.000 0.299 190 F C 2.199 177.968 175.800 -0.052 0.000 1.096 190 F CA 1.466 59.439 58.000 -0.046 0.000 1.255 190 F CB -0.334 38.629 39.000 -0.063 0.000 0.997 190 F HN -0.115 nan 8.300 nan 0.000 0.479 191 T N 1.255 115.935 114.554 0.209 0.000 2.737 191 T HA -0.158 4.189 4.350 -0.004 0.000 0.265 191 T C 2.132 176.811 174.700 -0.035 0.000 1.038 191 T CA 1.596 63.760 62.100 0.106 0.000 1.144 191 T CB -0.516 68.427 68.868 0.124 0.000 0.866 191 T HN 0.239 nan 8.240 nan 0.000 0.434 192 L N 0.853 122.054 121.223 -0.037 0.000 2.046 192 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 192 L C 2.992 179.792 176.870 -0.117 0.000 1.077 192 L CA 1.442 56.211 54.840 -0.118 0.000 0.747 192 L CB -0.521 41.521 42.059 -0.027 0.000 0.896 192 L HN 0.356 nan 8.230 nan 0.000 0.432 193 Q N 0.122 119.899 119.800 -0.038 0.000 2.061 193 Q HA -0.308 4.030 4.340 -0.004 0.000 0.204 193 Q C 2.315 178.279 176.000 -0.062 0.000 0.984 193 Q CA 2.214 58.011 55.803 -0.010 0.000 0.846 193 Q CB -0.176 28.504 28.738 -0.096 0.000 0.902 193 Q HN 0.484 nan 8.270 nan 0.000 0.421 194 M N -0.153 119.327 119.600 -0.200 0.000 2.117 194 M HA -0.155 4.323 4.480 -0.004 0.000 0.262 194 M C 2.049 178.341 176.300 -0.013 0.000 1.065 194 M CA 1.802 57.012 55.300 -0.149 0.000 1.114 194 M CB -0.168 32.289 32.600 -0.239 0.000 1.361 194 M HN 0.338 nan 8.290 nan 0.000 0.408 195 A N -0.356 122.419 122.820 -0.075 0.000 1.933 195 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 195 A C 1.833 179.377 177.584 -0.067 0.000 1.175 195 A CA 1.719 53.703 52.037 -0.089 0.000 0.628 195 A CB -1.180 17.711 19.000 -0.182 0.000 0.814 195 A HN 0.664 nan 8.150 nan 0.000 0.444 196 H N -1.647 117.439 119.070 0.027 0.000 2.389 196 H HA -0.134 4.419 4.556 -0.004 0.000 0.299 196 H C 2.016 177.365 175.328 0.034 0.000 1.081 196 H CA 1.864 57.927 56.048 0.025 0.000 1.345 196 H CB -0.547 29.226 29.762 0.017 0.000 1.393 196 H HN 0.850 nan 8.280 nan 0.000 0.520 197 H N 0.536 119.652 119.070 0.077 0.000 2.321 197 H HA -0.050 4.503 4.556 -0.005 0.000 0.300 197 H C 2.353 177.692 175.328 0.018 0.000 1.087 197 H CA 1.556 57.619 56.048 0.026 0.000 1.319 197 H CB -0.315 29.436 29.762 -0.018 0.000 1.379 197 H HN 0.167 nan 8.280 nan 0.000 0.501 198 I N -0.131 120.468 120.570 0.049 0.000 2.264 198 I HA -0.274 3.893 4.170 -0.004 0.000 0.248 198 I C 2.150 178.238 176.117 -0.048 0.000 1.111 198 I CA 1.420 62.714 61.300 -0.011 0.000 1.382 198 I CB -0.259 37.768 38.000 0.045 0.000 1.060 198 I HN 0.261 nan 8.210 nan 0.000 0.418 199 S N 0.203 115.899 115.700 -0.007 0.000 2.493 199 S HA -0.135 4.333 4.470 -0.004 0.000 0.243 199 S C 1.619 176.206 174.600 -0.023 0.000 0.991 199 S CA 0.929 59.135 58.200 0.009 0.000 0.957 199 S CB -0.224 63.017 63.200 0.067 0.000 0.756 199 S HN 0.416 nan 8.310 nan 0.000 0.521 200 E N 0.642 120.794 120.200 -0.080 0.000 2.474 200 E HA 0.117 4.464 4.350 -0.004 0.000 0.194 200 E C 0.362 176.900 176.600 -0.104 0.000 1.041 200 E CA 0.390 56.732 56.400 -0.096 0.000 0.874 200 E CB 0.223 29.836 29.700 -0.144 0.000 0.914 200 E HN 0.359 nan 8.360 nan 0.000 0.498 201 K N 0.543 120.877 120.400 -0.110 0.000 2.127 201 K HA 0.425 4.743 4.320 -0.004 0.000 0.240 201 K C 0.075 176.647 176.600 -0.047 0.000 1.024 201 K CA -0.645 55.592 56.287 -0.083 0.000 0.918 201 K CB 0.470 32.920 32.500 -0.083 0.000 1.108 201 K HN -0.131 nan 8.250 nan 0.000 0.485 202 A N 2.994 125.793 122.820 -0.035 0.000 2.444 202 A HA 0.182 4.499 4.320 -0.004 0.000 0.287 202 A C -1.356 176.215 177.584 -0.022 0.000 1.195 202 A CA -1.031 50.991 52.037 -0.025 0.000 0.858 202 A CB -0.334 18.654 19.000 -0.020 0.000 1.117 202 A HN 0.351 nan 8.150 nan 0.000 0.521 203 P HA -0.210 nan 4.420 nan 0.000 0.215 203 P C 1.483 178.766 177.300 -0.028 0.000 1.157 203 P CA 1.157 64.243 63.100 -0.024 0.000 0.868 203 P CB -0.014 31.671 31.700 -0.025 0.000 0.788 204 L N -0.940 120.267 121.223 -0.027 0.000 2.083 204 L HA -0.138 4.199 4.340 -0.004 0.000 0.209 204 L C 2.711 179.567 176.870 -0.022 0.000 1.083 204 L CA 1.627 56.451 54.840 -0.027 0.000 0.752 204 L CB -1.321 40.724 42.059 -0.023 0.000 0.899 204 L HN -0.046 nan 8.230 nan 0.000 0.433 205 A N 0.454 123.263 122.820 -0.017 0.000 1.898 205 A HA -0.130 4.188 4.320 -0.004 0.000 0.216 205 A C 2.246 179.824 177.584 -0.011 0.000 1.181 205 A CA 1.224 53.253 52.037 -0.013 0.000 0.620 205 A CB -0.537 18.457 19.000 -0.011 0.000 0.819 205 A HN 0.299 nan 8.150 nan 0.000 0.442 206 I N -0.168 120.395 120.570 -0.011 0.000 2.127 206 I HA -0.327 3.840 4.170 -0.004 0.000 0.241 206 I C 3.031 179.142 176.117 -0.010 0.000 1.075 206 I CA 1.230 62.526 61.300 -0.006 0.000 1.334 206 I CB -0.477 37.520 38.000 -0.005 0.000 1.040 206 I HN 0.384 nan 8.210 nan 0.000 0.405 207 A N 0.164 122.970 122.820 -0.023 0.000 1.883 207 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 207 A C 2.518 180.088 177.584 -0.023 0.000 1.186 207 A CA 2.101 54.117 52.037 -0.034 0.000 0.624 207 A CB -1.137 17.828 19.000 -0.058 0.000 0.822 207 A HN 0.306 nan 8.150 nan 0.000 0.444 208 V N 0.073 119.976 119.914 -0.019 0.000 2.358 208 V HA -0.202 3.916 4.120 -0.004 0.000 0.246 208 V C 2.286 178.376 176.094 -0.007 0.000 1.047 208 V CA 2.083 64.375 62.300 -0.013 0.000 1.035 208 V CB -0.387 31.429 31.823 -0.012 0.000 0.658 208 V HN 0.579 nan 8.190 nan 0.000 0.452 209 I N -0.016 120.551 120.570 -0.004 0.000 2.252 209 I HA -0.246 3.921 4.170 -0.004 0.000 0.245 209 I C 2.516 178.634 176.117 0.002 0.000 1.102 209 I CA 2.073 63.374 61.300 0.000 0.000 1.385 209 I CB -0.462 37.540 38.000 0.002 0.000 1.064 209 I HN 0.331 nan 8.210 nan 0.000 0.414 210 K N 1.222 121.624 120.400 0.003 0.000 2.057 210 K HA -0.277 4.040 4.320 -0.004 0.000 0.207 210 K C 2.078 178.681 176.600 0.005 0.000 1.049 210 K CA 1.937 58.229 56.287 0.008 0.000 0.931 210 K CB -0.043 32.467 32.500 0.015 0.000 0.714 210 K HN 0.078 nan 8.250 nan 0.000 0.440 211 E N 1.010 121.211 120.200 0.001 0.000 2.150 211 E HA -0.165 4.182 4.350 -0.004 0.000 0.193 211 E C 1.528 178.130 176.600 0.003 0.000 0.985 211 E CA 1.565 57.966 56.400 0.002 0.000 0.814 211 E CB 0.072 29.770 29.700 -0.003 0.000 0.752 211 E HN 0.419 nan 8.360 nan 0.000 0.466 212 E N -0.117 120.084 120.200 0.002 0.000 2.072 212 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 212 E C 2.177 178.778 176.600 0.003 0.000 0.985 212 E CA 1.094 57.496 56.400 0.004 0.000 0.801 212 E CB -0.136 29.566 29.700 0.003 0.000 0.750 212 E HN 0.297 nan 8.360 nan 0.000 0.452 213 L N 0.633 121.856 121.223 0.000 0.000 2.042 213 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 213 L C 2.759 179.621 176.870 -0.014 0.000 1.076 213 L CA 1.150 55.986 54.840 -0.005 0.000 0.749 213 L CB -0.337 41.719 42.059 -0.005 0.000 0.893 213 L HN 0.087 nan 8.230 nan 0.000 0.432 214 R N -0.182 120.311 120.500 -0.010 0.000 2.070 214 R HA -0.159 4.178 4.340 -0.004 0.000 0.233 214 R C 2.262 178.553 176.300 -0.015 0.000 1.137 214 R CA 1.721 57.811 56.100 -0.018 0.000 0.945 214 R CB -0.279 30.019 30.300 -0.003 0.000 0.845 214 R HN 0.138 nan 8.270 nan 0.000 0.430 215 V N 1.461 121.376 119.914 0.002 0.000 2.287 215 V HA -0.265 3.852 4.120 -0.004 0.000 0.248 215 V C 2.402 178.508 176.094 0.021 0.000 1.053 215 V CA 1.757 64.066 62.300 0.015 0.000 1.027 215 V CB -0.347 31.487 31.823 0.018 0.000 0.646 215 V HN 0.347 nan 8.190 nan 0.000 0.447 216 L N 0.070 121.302 121.223 0.015 0.000 2.017 216 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 216 L C 2.636 179.518 176.870 0.021 0.000 1.073 216 L CA 1.795 56.651 54.840 0.027 0.000 0.745 216 L CB -1.145 40.925 42.059 0.020 0.000 0.894 216 L HN 0.468 nan 8.230 nan 0.000 0.432 217 G N -0.597 108.184 108.800 -0.032 0.000 2.462 217 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.220 217 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.220 217 G C 1.397 176.181 174.900 -0.193 0.000 1.121 217 G CA 0.497 45.524 45.100 -0.121 0.000 0.758 217 G HN 0.398 nan 8.290 nan 0.000 0.559 218 E N 0.589 120.747 120.200 -0.070 0.000 2.385 218 E HA 0.129 4.476 4.350 -0.004 0.000 0.194 218 E C 2.085 178.788 176.600 0.172 0.000 1.013 218 E CA 0.395 56.805 56.400 0.017 0.000 0.866 218 E CB 0.050 29.772 29.700 0.037 0.000 0.832 218 E HN 0.337 nan 8.360 nan 0.000 0.500 219 A N 1.990 124.904 122.820 0.157 0.000 2.253 219 A HA -0.081 4.236 4.320 -0.004 0.000 0.225 219 A C -0.141 177.634 177.584 0.318 0.000 1.521 219 A CA 0.304 52.458 52.037 0.195 0.000 1.494 219 A CB -1.237 17.838 19.000 0.125 0.000 0.804 219 A HN 0.211 nan 8.150 nan 0.000 0.614 220 H N 1.110 120.256 119.070 0.127 0.000 2.661 220 H HA 0.266 4.820 4.556 -0.003 0.000 0.290 220 H C 0.166 175.505 175.328 0.018 0.000 1.082 220 H CA -0.040 56.038 56.048 0.050 0.000 1.234 220 H CB 0.962 30.713 29.762 -0.018 0.000 1.387 220 H HN 0.503 nan 8.280 nan 0.000 0.476 221 T N 1.791 116.400 114.554 0.091 0.000 2.945 221 T HA 0.650 4.998 4.350 -0.004 0.000 0.286 221 T C 0.113 174.826 174.700 0.021 0.000 1.025 221 T CA -0.932 61.201 62.100 0.055 0.000 1.039 221 T CB 2.110 71.004 68.868 0.045 0.000 1.068 221 T HN 0.624 nan 8.240 nan 0.000 0.497 222 M N 0.394 120.006 119.600 0.020 0.000 2.683 222 M HA 0.603 5.081 4.480 -0.004 0.000 0.274 222 M C -1.405 174.900 176.300 0.009 0.000 1.272 222 M CA -1.226 54.080 55.300 0.009 0.000 0.833 222 M CB 1.709 34.314 32.600 0.008 0.000 1.708 222 M HN 0.660 nan 8.290 nan 0.000 0.463 223 N N 0.409 119.111 118.700 0.004 0.000 2.445 223 N HA 0.342 5.080 4.740 -0.004 0.000 0.264 223 N C -0.002 175.511 175.510 0.005 0.000 1.227 223 N CA -0.251 52.801 53.050 0.004 0.000 0.963 223 N CB 0.829 39.317 38.487 0.001 0.000 1.188 223 N HN 0.707 nan 8.380 nan 0.000 0.491 224 S N -0.698 115.004 115.700 0.003 0.000 2.383 224 S HA -0.206 4.261 4.470 -0.004 0.000 0.229 224 S C 1.161 175.763 174.600 0.003 0.000 1.030 224 S CA 1.213 59.414 58.200 0.002 0.000 1.002 224 S CB -0.529 62.671 63.200 -0.000 0.000 0.829 224 S HN 0.770 nan 8.310 nan 0.000 0.467 225 D N 0.827 121.228 120.400 0.002 0.000 2.104 225 D HA -0.151 4.487 4.640 -0.004 0.000 0.194 225 D C 1.861 178.164 176.300 0.004 0.000 0.994 225 D CA 1.008 55.009 54.000 0.002 0.000 0.830 225 D CB 0.003 40.804 40.800 0.002 0.000 0.959 225 D HN 0.250 nan 8.370 nan 0.000 0.452 226 E N -0.434 119.769 120.200 0.005 0.000 2.058 226 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 226 E C 2.313 178.918 176.600 0.009 0.000 0.997 226 E CA 1.111 57.514 56.400 0.006 0.000 0.801 226 E CB -0.940 28.764 29.700 0.006 0.000 0.746 226 E HN 0.555 nan 8.360 nan 0.000 0.450 227 F N 1.683 121.639 119.950 0.010 0.000 2.102 227 F HA -0.159 4.366 4.527 -0.004 0.000 0.298 227 F C 2.363 178.169 175.800 0.011 0.000 1.105 227 F CA 1.965 59.973 58.000 0.013 0.000 1.239 227 F CB -1.047 37.961 39.000 0.014 0.000 0.991 227 F HN 0.088 nan 8.300 nan 0.000 0.474 228 E N -0.874 119.330 120.200 0.008 0.000 2.110 228 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 228 E C 2.306 178.910 176.600 0.007 0.000 0.988 228 E CA 1.141 57.545 56.400 0.007 0.000 0.804 228 E CB -0.402 29.300 29.700 0.004 0.000 0.745 228 E HN 0.666 nan 8.360 nan 0.000 0.458 229 R N 0.739 121.242 120.500 0.006 0.000 2.081 229 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 229 R C 2.210 178.512 176.300 0.004 0.000 1.131 229 R CA 1.017 57.120 56.100 0.005 0.000 0.960 229 R CB -0.001 30.302 30.300 0.005 0.000 0.856 229 R HN 0.105 nan 8.270 nan 0.000 0.436 230 I N 1.280 121.854 120.570 0.006 0.000 2.226 230 I HA -0.248 3.919 4.170 -0.004 0.000 0.245 230 I C 2.275 178.393 176.117 0.001 0.000 1.100 230 I CA 1.297 62.600 61.300 0.004 0.000 1.374 230 I CB -1.180 36.827 38.000 0.011 0.000 1.057 230 I HN 0.278 nan 8.210 nan 0.000 0.413 231 Q N 0.657 120.462 119.800 0.009 0.000 2.096 231 Q HA -0.129 4.208 4.340 -0.004 0.000 0.204 231 Q C 2.363 178.370 176.000 0.012 0.000 0.982 231 Q CA 1.745 57.557 55.803 0.016 0.000 0.850 231 Q CB -1.091 27.660 28.738 0.022 0.000 0.901 231 Q HN 0.564 nan 8.270 nan 0.000 0.422 232 G N 0.689 109.494 108.800 0.008 0.000 2.446 232 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.217 232 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.217 232 G C 1.528 176.426 174.900 -0.003 0.000 1.168 232 G CA 1.071 46.175 45.100 0.007 0.000 0.771 232 G HN 0.268 nan 8.290 nan 0.000 0.551 233 M N -0.223 119.370 119.600 -0.012 0.000 2.159 233 M HA -0.005 4.473 4.480 -0.004 0.000 0.263 233 M C 2.768 179.032 176.300 -0.060 0.000 1.063 233 M CA 1.131 56.413 55.300 -0.029 0.000 1.110 233 M CB -0.250 32.332 32.600 -0.029 0.000 1.374 233 M HN 0.128 nan 8.290 nan 0.000 0.411 234 R N -0.251 120.210 120.500 -0.065 0.000 2.081 234 R HA -0.117 4.220 4.340 -0.004 0.000 0.235 234 R C 2.380 178.603 176.300 -0.129 0.000 1.131 234 R CA 1.227 57.243 56.100 -0.141 0.000 0.960 234 R CB -0.456 29.787 30.300 -0.095 0.000 0.856 234 R HN 0.373 nan 8.270 nan 0.000 0.436 235 R N 0.937 121.440 120.500 0.005 0.000 2.081 235 R HA -0.113 4.224 4.340 -0.004 0.000 0.235 235 R C 2.060 178.382 176.300 0.036 0.000 1.131 235 R CA 1.592 57.741 56.100 0.081 0.000 0.960 235 R CB -0.251 30.089 30.300 0.066 0.000 0.856 235 R HN 0.212 nan 8.270 nan 0.000 0.436 236 A N 0.445 123.263 122.820 -0.004 0.000 1.978 236 A HA -0.100 4.218 4.320 -0.004 0.000 0.220 236 A C 2.265 179.837 177.584 -0.020 0.000 1.170 236 A CA 1.590 53.627 52.037 -0.000 0.000 0.636 236 A CB -0.395 18.603 19.000 -0.003 0.000 0.810 236 A HN 0.242 nan 8.150 nan 0.000 0.448 237 V N -1.798 118.056 119.914 -0.101 0.000 2.379 237 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 237 V C 2.257 178.245 176.094 -0.177 0.000 1.044 237 V CA 1.687 63.892 62.300 -0.158 0.000 1.036 237 V CB -1.033 30.617 31.823 -0.288 0.000 0.664 237 V HN 0.702 nan 8.190 nan 0.000 0.453 238 Y N 0.173 120.313 120.300 -0.267 0.000 2.274 238 Y HA -0.201 4.346 4.550 -0.004 0.000 0.290 238 Y C 2.193 177.981 175.900 -0.187 0.000 1.145 238 Y CA 0.993 58.799 58.100 -0.490 0.000 1.203 238 Y CB 0.083 38.311 38.460 -0.386 0.000 0.984 238 Y HN 0.316 nan 8.280 nan 0.000 0.533 239 D N -0.439 120.021 120.400 0.100 0.000 2.340 239 D HA -0.006 4.631 4.640 -0.004 0.000 0.220 239 D C 0.723 177.102 176.300 0.132 0.000 1.039 239 D CA 0.293 54.361 54.000 0.112 0.000 0.866 239 D CB -0.047 40.800 40.800 0.078 0.000 0.913 239 D HN 0.158 nan 8.370 nan 0.000 0.523 240 S N -0.453 115.333 115.700 0.144 0.000 2.632 240 S HA 0.202 4.669 4.470 -0.004 0.000 0.267 240 S C 1.243 175.950 174.600 0.177 0.000 1.276 240 S CA -0.621 57.668 58.200 0.148 0.000 0.998 240 S CB 1.955 65.222 63.200 0.112 0.000 0.953 240 S HN -0.027 nan 8.310 nan 0.000 0.547 241 E N 0.572 120.845 120.200 0.120 0.000 2.072 241 E HA -0.144 4.203 4.350 -0.004 0.000 0.191 241 E C 1.097 177.751 176.600 0.090 0.000 0.985 241 E CA 1.271 57.717 56.400 0.076 0.000 0.801 241 E CB -0.189 29.503 29.700 -0.014 0.000 0.750 241 E HN 0.664 nan 8.360 nan 0.000 0.452 242 D N 0.047 120.505 120.400 0.097 0.000 2.182 242 D HA -0.185 4.452 4.640 -0.004 0.000 0.201 242 D C 1.598 178.076 176.300 0.297 0.000 0.986 242 D CA 0.853 54.992 54.000 0.232 0.000 0.847 242 D CB -0.238 40.666 40.800 0.173 0.000 0.942 242 D HN 0.192 nan 8.370 nan 0.000 0.467 243 Y N 1.469 121.841 120.300 0.120 0.000 2.181 243 Y HA -0.204 4.344 4.550 -0.004 0.000 0.288 243 Y C 2.163 178.154 175.900 0.151 0.000 1.146 243 Y CA 1.425 59.605 58.100 0.133 0.000 1.164 243 Y CB -0.093 38.449 38.460 0.136 0.000 0.982 243 Y HN -0.102 nan 8.280 nan 0.000 0.515 244 Q N 0.171 120.007 119.800 0.061 0.000 2.046 244 Q HA -0.215 4.122 4.340 -0.004 0.000 0.200 244 Q C 2.225 178.208 176.000 -0.029 0.000 0.975 244 Q CA 1.850 57.639 55.803 -0.023 0.000 0.836 244 Q CB -0.511 28.257 28.738 0.050 0.000 0.896 244 Q HN 0.578 nan 8.270 nan 0.000 0.428 245 E N 0.219 120.436 120.200 0.029 0.000 2.058 245 E HA -0.136 4.211 4.350 -0.004 0.000 0.194 245 E C 1.953 178.554 176.600 0.002 0.000 0.997 245 E CA 1.678 58.074 56.400 -0.006 0.000 0.801 245 E CB -0.720 28.959 29.700 -0.035 0.000 0.746 245 E HN 0.357 nan 8.360 nan 0.000 0.450 246 G N 0.384 109.281 108.800 0.163 0.000 2.418 246 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 246 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 246 G C 1.503 176.446 174.900 0.072 0.000 1.158 246 G CA 1.303 46.539 45.100 0.226 0.000 0.771 246 G HN 0.198 nan 8.290 nan 0.000 0.545 247 M N 0.654 120.214 119.600 -0.067 0.000 2.132 247 M HA -0.030 4.447 4.480 -0.004 0.000 0.263 247 M C 2.197 178.524 176.300 0.044 0.000 1.065 247 M CA 1.064 56.328 55.300 -0.061 0.000 1.122 247 M CB -1.474 30.998 32.600 -0.214 0.000 1.365 247 M HN 0.318 nan 8.290 nan 0.000 0.411 248 N N 0.592 119.293 118.700 0.002 0.000 2.084 248 N HA -0.080 4.657 4.740 -0.004 0.000 0.190 248 N C 1.888 177.403 175.510 0.009 0.000 1.030 248 N CA 1.220 54.273 53.050 0.004 0.000 0.849 248 N CB -0.134 38.342 38.487 -0.019 0.000 1.012 248 N HN 0.335 nan 8.380 nan 0.000 0.423 249 A N 1.062 123.881 122.820 -0.002 0.000 1.892 249 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 249 A C 1.998 179.596 177.584 0.024 0.000 1.188 249 A CA 1.275 53.299 52.037 -0.022 0.000 0.631 249 A CB -1.089 17.866 19.000 -0.075 0.000 0.822 249 A HN 0.420 nan 8.150 nan 0.000 0.447 250 F N 0.140 120.062 119.950 -0.048 0.000 2.095 250 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 250 F C 1.970 177.744 175.800 -0.044 0.000 1.104 250 F CA 1.954 59.933 58.000 -0.036 0.000 1.232 250 F CB -0.200 38.791 39.000 -0.015 0.000 0.987 250 F HN 0.168 nan 8.300 nan 0.000 0.475 251 L N 0.166 121.407 121.223 0.031 0.000 2.017 251 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 251 L C 2.063 178.854 176.870 -0.132 0.000 1.073 251 L CA 1.778 56.581 54.840 -0.063 0.000 0.745 251 L CB -0.616 41.454 42.059 0.018 0.000 0.894 251 L HN 0.117 nan 8.230 nan 0.000 0.432 252 E N -0.399 119.744 120.200 -0.094 0.000 2.511 252 E HA -0.119 4.229 4.350 -0.004 0.000 0.196 252 E C 0.030 176.556 176.600 -0.123 0.000 1.066 252 E CA -0.132 56.212 56.400 -0.094 0.000 0.871 252 E CB 0.118 29.779 29.700 -0.065 0.000 0.863 252 E HN 0.048 nan 8.360 nan 0.000 0.520 253 K N 1.306 121.595 120.400 -0.186 0.000 3.490 253 K HA -0.234 4.084 4.320 -0.004 0.000 0.273 253 K C -0.944 175.580 176.600 -0.127 0.000 0.916 253 K CA 0.735 56.901 56.287 -0.201 0.000 0.718 253 K CB -1.114 31.240 32.500 -0.244 0.000 1.477 253 K HN 0.378 nan 8.250 nan 0.000 0.452 254 R N -1.039 119.401 120.500 -0.101 0.000 2.774 254 R HA 0.450 4.788 4.340 -0.004 0.000 0.272 254 R C -0.822 175.435 176.300 -0.072 0.000 1.000 254 R CA -1.431 54.622 56.100 -0.078 0.000 0.906 254 R CB 0.973 31.229 30.300 -0.074 0.000 1.227 254 R HN 0.052 nan 8.270 nan 0.000 0.468 255 K N 2.583 122.942 120.400 -0.068 0.000 2.436 255 K HA 0.146 4.463 4.320 -0.004 0.000 0.282 255 K C -1.896 174.618 176.600 -0.143 0.000 1.044 255 K CA -1.132 55.110 56.287 -0.075 0.000 1.028 255 K CB 0.444 32.909 32.500 -0.059 0.000 0.919 255 K HN 0.414 nan 8.250 nan 0.000 0.474 256 P HA 0.005 nan 4.420 nan 0.000 0.272 256 P C -1.237 175.737 177.300 -0.545 0.000 1.223 256 P CA -0.197 62.627 63.100 -0.460 0.000 0.784 256 P CB 0.556 31.764 31.700 -0.820 0.000 0.923 257 N N 2.550 120.933 118.700 -0.528 0.000 2.626 257 N HA 0.199 4.937 4.740 -0.004 0.000 0.242 257 N C -1.107 174.183 175.510 -0.367 0.000 1.005 257 N CA -0.408 52.430 53.050 -0.353 0.000 0.905 257 N CB 0.169 38.552 38.487 -0.173 0.000 1.128 257 N HN 0.179 nan 8.380 nan 0.000 0.512 258 F N 1.589 121.527 119.950 -0.019 0.000 2.399 258 F HA 0.130 4.655 4.527 -0.004 0.000 0.342 258 F C 1.730 177.503 175.800 -0.044 0.000 1.106 258 F CA -0.653 57.327 58.000 -0.034 0.000 1.196 258 F CB 1.355 40.343 39.000 -0.020 0.000 1.163 258 F HN 0.246 nan 8.300 nan 0.000 0.547 259 V N -0.448 119.539 119.914 0.121 0.000 3.502 259 V HA 0.490 4.608 4.120 -0.004 0.000 0.288 259 V C 0.967 177.096 176.094 0.059 0.000 1.461 259 V CA 0.248 62.569 62.300 0.035 0.000 1.029 259 V CB 0.224 32.012 31.823 -0.058 0.000 0.843 259 V HN 1.171 nan 8.190 nan 0.000 0.438 260 G N 1.201 110.028 108.800 0.044 0.000 2.131 260 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.223 260 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.223 260 G C 0.103 175.087 174.900 0.140 0.000 0.990 260 G CA 0.528 45.672 45.100 0.073 0.000 0.671 260 G HN 1.481 nan 8.290 nan 0.000 0.521 261 H N 0.000 119.106 119.070 0.060 0.000 2.539 261 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 261 H CA 0.000 56.080 56.048 0.053 0.000 1.023 261 H CB 0.000 29.787 29.762 0.042 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496