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 1pn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TDLMKGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDNGF ALWESRAIQI YLAEKYGKDD KLYPKDPQKR AVVNQRLYFD DATA SEQUENCE MGTLYQRFAD YHYPQIFAKQ PANPENEKKM KDAVGFLNTF LEGQEYAAGN DATA SEQUENCE DLTIADLSLA ATIATYEVAG FDFAPYPNVA AWFARCKANA PGYALNQAGA DATA SEQUENCE DEFKAKFLS 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 D N 2.802 123.264 120.400 0.103 0.000 2.390 2 D HA 0.277 4.918 4.640 0.000 0.000 0.249 2 D C -1.112 175.272 176.300 0.140 0.000 1.144 2 D CA 0.570 54.600 54.000 0.050 0.000 0.880 2 D CB 1.219 42.048 40.800 0.049 0.000 1.182 2 D HN 0.301 nan 8.370 nan 0.000 0.451 3 F N 3.815 123.672 119.950 -0.156 0.000 2.430 3 F HA 0.235 4.763 4.527 0.000 0.000 0.362 3 F C -1.270 174.503 175.800 -0.045 0.000 1.103 3 F CA -1.049 56.914 58.000 -0.061 0.000 1.045 3 F CB 0.210 39.127 39.000 -0.139 0.000 1.276 3 F HN 0.143 nan 8.300 nan 0.000 0.444 4 Y N 7.242 127.478 120.300 -0.108 0.000 2.393 4 Y HA 0.385 4.935 4.550 0.000 0.000 0.338 4 Y C -0.193 175.516 175.900 -0.318 0.000 1.029 4 Y CA 0.054 58.093 58.100 -0.101 0.000 1.239 4 Y CB 0.163 38.676 38.460 0.089 0.000 1.170 4 Y HN 0.587 nan 8.280 nan 0.000 0.515 5 Y N 0.515 120.569 120.300 -0.410 0.000 2.953 5 Y HA 0.800 5.350 4.550 0.000 0.000 0.321 5 Y C -2.568 173.224 175.900 -0.181 0.000 1.514 5 Y CA -2.633 55.219 58.100 -0.413 0.000 1.091 5 Y CB 0.983 38.980 38.460 -0.771 0.000 1.700 5 Y HN 0.344 nan 8.280 nan 0.000 0.436 6 L N 1.783 122.609 121.223 -0.661 0.000 2.543 6 L HA 0.382 4.722 4.340 0.000 0.000 0.265 6 L C -2.087 174.643 176.870 -0.234 0.000 0.945 6 L CA -1.920 52.547 54.840 -0.622 0.000 0.869 6 L CB 3.295 45.226 42.059 -0.214 0.000 1.294 6 L HN 0.450 nan 8.230 nan 0.000 0.405 7 P HA -0.141 nan 4.420 nan 0.000 0.219 7 P C 1.253 178.656 177.300 0.172 0.000 1.146 7 P CA 1.371 64.576 63.100 0.175 0.000 0.808 7 P CB 0.318 32.114 31.700 0.160 0.000 0.779 8 G N -0.280 108.634 108.800 0.190 0.000 2.471 8 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 8 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 8 G C 0.798 175.839 174.900 0.235 0.000 1.125 8 G CA 0.140 45.447 45.100 0.345 0.000 0.775 8 G HN 0.405 nan 8.290 nan 0.000 0.548 9 S N 0.400 116.191 115.700 0.152 0.000 2.448 9 S HA 0.523 4.993 4.470 0.000 0.000 0.279 9 S C 1.662 176.288 174.600 0.044 0.000 1.195 9 S CA 0.240 58.495 58.200 0.092 0.000 1.051 9 S CB 1.074 64.317 63.200 0.072 0.000 0.948 9 S HN 0.440 nan 8.310 nan 0.000 0.493 10 A N 8.562 131.364 122.820 -0.031 0.000 1.873 10 A HA -0.005 4.315 4.320 0.000 0.000 0.218 10 A C -0.077 177.444 177.584 -0.105 0.000 1.193 10 A CA 1.567 53.546 52.037 -0.098 0.000 0.629 10 A CB -1.734 17.158 19.000 -0.179 0.000 0.826 10 A HN 0.775 nan 8.150 nan 0.000 0.447 11 P HA -0.155 nan 4.420 nan 0.000 0.216 11 P C 1.507 178.842 177.300 0.059 0.000 1.150 11 P CA 1.579 64.618 63.100 -0.102 0.000 0.837 11 P CB -0.449 31.174 31.700 -0.129 0.000 0.786 12 C N -0.171 119.204 119.300 0.124 0.000 2.429 12 C HA -0.035 4.426 4.460 0.000 0.000 0.277 12 C C 2.954 178.137 174.990 0.322 0.000 1.262 12 C CA 0.715 59.919 59.018 0.309 0.000 1.733 12 C CB -1.644 26.283 27.740 0.311 0.000 2.010 12 C HN 0.262 nan 8.230 nan 0.000 0.483 13 R N 0.875 121.482 120.500 0.177 0.000 2.115 13 R HA -0.066 4.274 4.340 0.000 0.000 0.230 13 R C 2.367 178.688 176.300 0.035 0.000 1.111 13 R CA 1.363 57.523 56.100 0.099 0.000 0.976 13 R CB -0.409 29.917 30.300 0.042 0.000 0.870 13 R HN 0.559 nan 8.270 nan 0.000 0.445 14 A N 0.719 123.557 122.820 0.030 0.000 1.877 14 A HA -0.131 4.189 4.320 0.000 0.000 0.216 14 A C 2.320 179.901 177.584 -0.006 0.000 1.186 14 A CA 1.473 53.515 52.037 0.008 0.000 0.620 14 A CB -0.541 18.457 19.000 -0.004 0.000 0.822 14 A HN 0.114 nan 8.150 nan 0.000 0.443 15 V N -0.085 119.840 119.914 0.018 0.000 2.343 15 V HA -0.316 3.804 4.120 0.000 0.000 0.247 15 V C 2.632 178.603 176.094 -0.206 0.000 1.051 15 V CA 2.202 64.467 62.300 -0.058 0.000 1.036 15 V CB -0.960 30.884 31.823 0.035 0.000 0.654 15 V HN 0.627 nan 8.190 nan 0.000 0.451 16 Q N -0.821 118.865 119.800 -0.189 0.000 2.096 16 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 16 Q C 2.304 178.208 176.000 -0.159 0.000 0.982 16 Q CA 1.856 57.511 55.803 -0.248 0.000 0.850 16 Q CB -0.225 28.436 28.738 -0.128 0.000 0.901 16 Q HN 0.587 nan 8.270 nan 0.000 0.422 17 M N -0.461 119.084 119.600 -0.091 0.000 2.132 17 M HA -0.134 4.346 4.480 0.000 0.000 0.263 17 M C 2.200 178.462 176.300 -0.062 0.000 1.065 17 M CA 1.355 56.621 55.300 -0.057 0.000 1.122 17 M CB -0.288 32.304 32.600 -0.014 0.000 1.365 17 M HN 0.163 nan 8.290 nan 0.000 0.411 18 T N 0.995 115.508 114.554 -0.069 0.000 2.720 18 T HA -0.124 4.226 4.350 0.000 0.000 0.268 18 T C 1.900 176.548 174.700 -0.086 0.000 1.037 18 T CA 1.599 63.660 62.100 -0.066 0.000 1.144 18 T CB -0.385 68.445 68.868 -0.062 0.000 0.864 18 T HN 0.499 nan 8.240 nan 0.000 0.444 19 A N 1.334 124.070 122.820 -0.140 0.000 1.933 19 A HA 0.161 4.481 4.320 0.000 0.000 0.218 19 A C 2.619 180.123 177.584 -0.133 0.000 1.175 19 A CA 1.793 53.730 52.037 -0.165 0.000 0.628 19 A CB -0.995 17.840 19.000 -0.275 0.000 0.814 19 A HN 0.517 nan 8.150 nan 0.000 0.444 20 A N -0.152 122.599 122.820 -0.116 0.000 1.898 20 A HA 0.223 4.543 4.320 0.000 0.000 0.216 20 A C 2.495 180.043 177.584 -0.060 0.000 1.181 20 A CA 1.832 53.818 52.037 -0.084 0.000 0.620 20 A CB -1.007 17.953 19.000 -0.067 0.000 0.819 20 A HN 1.059 nan 8.150 nan 0.000 0.442 21 A N -0.083 122.706 122.820 -0.051 0.000 1.940 21 A HA -0.040 4.280 4.320 0.000 0.000 0.219 21 A C 2.002 179.568 177.584 -0.031 0.000 1.176 21 A CA 2.121 54.136 52.037 -0.036 0.000 0.631 21 A CB -0.972 18.008 19.000 -0.033 0.000 0.814 21 A HN 1.182 nan 8.150 nan 0.000 0.446 22 V N -4.003 115.890 119.914 -0.035 0.000 3.596 22 V HA 0.540 4.660 4.120 0.000 0.000 0.289 22 V C 1.241 177.314 176.094 -0.034 0.000 1.336 22 V CA 0.424 62.715 62.300 -0.017 0.000 1.137 22 V CB -0.938 30.893 31.823 0.014 0.000 0.966 22 V HN 1.478 nan 8.190 nan 0.000 0.428 23 G N 0.446 109.211 108.800 -0.057 0.000 2.221 23 G HA2 -0.202 3.758 3.960 0.000 0.000 0.265 23 G HA3 -0.202 3.758 3.960 0.000 0.000 0.265 23 G C -0.003 174.832 174.900 -0.109 0.000 1.041 23 G CA 0.353 45.412 45.100 -0.069 0.000 0.807 23 G HN 0.783 nan 8.290 nan 0.000 0.502 24 V N 0.910 120.732 119.914 -0.152 0.000 2.439 24 V HA 0.472 4.592 4.120 0.000 0.000 0.282 24 V C 0.679 176.653 176.094 -0.200 0.000 1.039 24 V CA -0.223 61.937 62.300 -0.234 0.000 0.913 24 V CB 1.632 33.257 31.823 -0.331 0.000 0.983 24 V HN 0.595 nan 8.190 nan 0.000 0.460 25 E N 5.977 126.066 120.200 -0.184 0.000 2.200 25 E HA 0.567 4.917 4.350 0.000 0.000 0.283 25 E C -1.276 175.232 176.600 -0.154 0.000 1.015 25 E CA -0.612 55.700 56.400 -0.146 0.000 0.819 25 E CB 1.279 30.917 29.700 -0.104 0.000 1.081 25 E HN 0.517 nan 8.360 nan 0.000 0.397 26 L N 3.459 124.585 121.223 -0.162 0.000 2.307 26 L HA 0.311 4.651 4.340 0.000 0.000 0.284 26 L C 0.292 177.119 176.870 -0.073 0.000 1.023 26 L CA -0.774 53.976 54.840 -0.150 0.000 0.810 26 L CB 1.397 43.276 42.059 -0.301 0.000 1.231 26 L HN 0.709 nan 8.230 nan 0.000 0.423 27 N N 4.459 123.143 118.700 -0.027 0.000 2.448 27 N HA 0.200 4.940 4.740 0.000 0.000 0.250 27 N C -0.569 174.944 175.510 0.004 0.000 1.136 27 N CA -0.588 52.454 53.050 -0.014 0.000 0.953 27 N CB 0.440 38.919 38.487 -0.013 0.000 1.251 27 N HN 0.512 nan 8.380 nan 0.000 0.502 28 L N 3.609 124.845 121.223 0.022 0.000 2.534 28 L HA 0.056 4.396 4.340 0.000 0.000 0.271 28 L C 0.472 177.391 176.870 0.082 0.000 1.178 28 L CA 0.539 55.431 54.840 0.087 0.000 0.907 28 L CB 0.190 42.329 42.059 0.133 0.000 1.164 28 L HN 0.386 nan 8.230 nan 0.000 0.482 29 K N 4.551 124.978 120.400 0.045 0.000 2.530 29 K HA 0.303 4.623 4.320 0.000 0.000 0.230 29 K C -0.940 175.659 176.600 -0.002 0.000 1.002 29 K CA -1.050 55.184 56.287 -0.088 0.000 1.014 29 K CB 1.389 33.594 32.500 -0.491 0.000 1.286 29 K HN 0.292 nan 8.250 nan 0.000 0.480 30 L N 2.664 123.892 121.223 0.007 0.000 2.601 30 L HA -0.034 4.307 4.340 0.000 0.000 0.277 30 L C 0.705 177.502 176.870 -0.121 0.000 1.219 30 L CA 1.172 55.928 54.840 -0.140 0.000 0.915 30 L CB 0.054 42.045 42.059 -0.112 0.000 1.160 30 L HN 0.604 nan 8.230 nan 0.000 0.494 31 T N -0.916 113.526 114.554 -0.186 0.000 3.141 31 T HA 0.210 4.561 4.350 0.000 0.000 0.377 31 T C -0.275 174.326 174.700 -0.165 0.000 1.258 31 T CA -0.959 61.040 62.100 -0.168 0.000 1.263 31 T CB 0.298 69.023 68.868 -0.238 0.000 1.066 31 T HN 0.402 nan 8.240 nan 0.000 0.546 32 D N 3.243 123.580 120.400 -0.105 0.000 2.348 32 D HA 0.130 4.771 4.640 0.000 0.000 0.259 32 D C 1.370 177.653 176.300 -0.027 0.000 1.296 32 D CA -0.412 53.552 54.000 -0.060 0.000 0.931 32 D CB 0.530 41.312 40.800 -0.030 0.000 1.067 32 D HN 0.573 nan 8.370 nan 0.000 0.503 33 L N 3.061 124.236 121.223 -0.080 0.000 2.201 33 L HA -0.153 4.187 4.340 0.000 0.000 0.212 33 L C 2.129 179.023 176.870 0.040 0.000 1.105 33 L CA 0.555 55.312 54.840 -0.140 0.000 0.775 33 L CB -0.322 41.499 42.059 -0.397 0.000 0.913 33 L HN 0.415 nan 8.230 nan 0.000 0.440 34 M N -0.186 119.445 119.600 0.051 0.000 2.632 34 M HA -0.089 4.391 4.480 0.000 0.000 0.256 34 M C 1.357 177.695 176.300 0.064 0.000 1.080 34 M CA 1.398 56.749 55.300 0.086 0.000 1.084 34 M CB -0.738 31.939 32.600 0.129 0.000 1.439 34 M HN 0.202 nan 8.290 nan 0.000 0.509 35 K N -0.725 119.706 120.400 0.052 0.000 2.438 35 K HA 0.343 4.663 4.320 0.000 0.000 0.205 35 K C 0.843 177.458 176.600 0.025 0.000 1.033 35 K CA 0.253 56.556 56.287 0.027 0.000 1.089 35 K CB 0.649 33.153 32.500 0.007 0.000 0.857 35 K HN 0.366 nan 8.250 nan 0.000 0.522 36 G N 2.164 111.011 108.800 0.078 0.000 2.203 36 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 36 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 36 G C 0.531 175.400 174.900 -0.051 0.000 1.012 36 G CA 0.731 45.838 45.100 0.012 0.000 0.749 36 G HN 0.468 nan 8.290 nan 0.000 0.512 37 E N -0.295 119.926 120.200 0.035 0.000 2.204 37 E HA -0.153 4.197 4.350 0.000 0.000 0.195 37 E C 2.129 178.656 176.600 -0.121 0.000 0.990 37 E CA 1.125 57.498 56.400 -0.046 0.000 0.821 37 E CB -0.178 29.487 29.700 -0.058 0.000 0.750 37 E HN 0.916 nan 8.360 nan 0.000 0.477 38 H N -0.815 118.100 119.070 -0.258 0.000 2.559 38 H HA 0.044 4.600 4.556 0.000 0.000 0.273 38 H C 1.184 176.527 175.328 0.025 0.000 1.000 38 H CA 0.551 56.416 56.048 -0.304 0.000 1.195 38 H CB 0.048 29.696 29.762 -0.190 0.000 1.368 38 H HN 0.128 nan 8.280 nan 0.000 0.592 39 M N 0.975 120.307 119.600 -0.447 0.000 2.383 39 M HA 0.202 4.682 4.480 0.000 0.000 0.247 39 M C 0.155 176.366 176.300 -0.149 0.000 1.117 39 M CA -0.138 54.942 55.300 -0.366 0.000 0.995 39 M CB 0.141 32.429 32.600 -0.521 0.000 1.480 39 M HN 0.047 nan 8.290 nan 0.000 0.485 40 K N 1.030 121.390 120.400 -0.066 0.000 2.326 40 K HA 0.078 4.399 4.320 0.000 0.000 0.275 40 K C -1.592 175.014 176.600 0.010 0.000 1.018 40 K CA -1.302 54.972 56.287 -0.021 0.000 0.962 40 K CB 0.472 32.976 32.500 0.006 0.000 0.953 40 K HN -0.155 nan 8.250 nan 0.000 0.475 41 P HA -0.261 nan 4.420 nan 0.000 0.218 41 P C 0.637 177.935 177.300 -0.004 0.000 1.154 41 P CA 1.381 64.474 63.100 -0.012 0.000 0.872 41 P CB 0.247 31.940 31.700 -0.012 0.000 0.790 42 E N -1.624 118.590 120.200 0.023 0.000 2.051 42 E HA -0.190 4.160 4.350 0.000 0.000 0.192 42 E C 1.951 178.561 176.600 0.016 0.000 0.991 42 E CA 1.110 57.529 56.400 0.032 0.000 0.799 42 E CB -1.000 28.741 29.700 0.069 0.000 0.748 42 E HN 0.305 nan 8.360 nan 0.000 0.449 43 F N 1.338 121.207 119.950 -0.134 0.000 2.163 43 F HA -0.048 4.479 4.527 0.000 0.000 0.297 43 F C 2.236 177.909 175.800 -0.211 0.000 1.094 43 F CA 0.772 58.633 58.000 -0.232 0.000 1.290 43 F CB -0.250 38.621 39.000 -0.215 0.000 1.017 43 F HN -0.100 nan 8.300 nan 0.000 0.483 44 L N 0.081 121.233 121.223 -0.118 0.000 2.127 44 L HA -0.251 4.089 4.340 0.000 0.000 0.211 44 L C 2.444 179.178 176.870 -0.228 0.000 1.089 44 L CA 1.606 56.336 54.840 -0.183 0.000 0.757 44 L CB -0.628 41.389 42.059 -0.070 0.000 0.899 44 L HN 0.112 nan 8.230 nan 0.000 0.434 45 K N 0.326 120.622 120.400 -0.172 0.000 2.217 45 K HA -0.103 4.217 4.320 0.000 0.000 0.202 45 K C 2.015 178.509 176.600 -0.177 0.000 1.051 45 K CA 0.832 57.040 56.287 -0.132 0.000 0.952 45 K CB 0.136 32.593 32.500 -0.071 0.000 0.736 45 K HN 0.259 nan 8.250 nan 0.000 0.453 46 L N -0.087 120.957 121.223 -0.299 0.000 2.162 46 L HA 0.007 4.348 4.340 0.000 0.000 0.205 46 L C 0.677 177.286 176.870 -0.435 0.000 1.086 46 L CA 0.282 54.928 54.840 -0.324 0.000 0.778 46 L CB -0.022 41.777 42.059 -0.433 0.000 0.928 46 L HN 0.146 nan 8.230 nan 0.000 0.446 47 N N -0.292 117.945 118.700 -0.771 0.000 2.581 47 N HA 0.163 4.903 4.740 0.000 0.000 0.279 47 N C -2.166 172.831 175.510 -0.856 0.000 1.124 47 N CA -1.898 50.482 53.050 -1.116 0.000 0.833 47 N CB 1.573 39.172 38.487 -1.479 0.000 1.338 47 N HN -0.224 nan 8.380 nan 0.000 0.533 48 P HA -0.122 nan 4.420 nan 0.000 0.228 48 P C 0.622 177.693 177.300 -0.381 0.000 1.151 48 P CA 0.956 63.860 63.100 -0.326 0.000 0.770 48 P CB 0.585 32.191 31.700 -0.158 0.000 0.786 49 Q N -0.201 119.191 119.800 -0.679 0.000 2.360 49 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 49 Q C -0.185 175.240 176.000 -0.958 0.000 0.915 49 Q CA -0.111 55.260 55.803 -0.720 0.000 0.943 49 Q CB -0.773 27.633 28.738 -0.553 0.000 1.064 49 Q HN 0.438 nan 8.270 nan 0.000 0.511 50 H N -2.389 116.477 119.070 -0.339 0.000 2.284 50 H HA -0.208 4.348 4.556 0.000 0.000 0.322 50 H C -1.171 174.260 175.328 0.171 0.000 0.973 50 H CA 0.501 56.547 56.048 -0.004 0.000 1.076 50 H CB -2.854 26.954 29.762 0.076 0.000 1.596 50 H HN 0.272 nan 8.280 nan 0.000 0.361 51 C N 0.903 120.257 119.300 0.091 0.000 2.994 51 C HA 0.878 5.338 4.460 0.000 0.000 0.305 51 C C 0.495 175.585 174.990 0.166 0.000 1.251 51 C CA -0.958 58.118 59.018 0.098 0.000 1.478 51 C CB 1.267 28.991 27.740 -0.026 0.000 1.922 51 C HN 0.981 nan 8.230 nan 0.000 0.472 52 I N -0.237 120.390 120.570 0.096 0.000 2.648 52 I HA 0.810 4.980 4.170 0.000 0.000 0.304 52 I C -2.453 173.713 176.117 0.082 0.000 1.009 52 I CA -2.210 59.146 61.300 0.093 0.000 1.114 52 I CB 1.923 39.914 38.000 -0.016 0.000 1.293 52 I HN 0.564 nan 8.210 nan 0.000 0.449 53 P HA 0.249 nan 4.420 nan 0.000 0.277 53 P C -0.763 176.669 177.300 0.220 0.000 1.240 53 P CA -0.034 63.125 63.100 0.098 0.000 0.798 53 P CB 1.355 33.173 31.700 0.197 0.000 0.979 54 T N 3.185 117.892 114.554 0.255 0.000 2.879 54 T HA 0.354 4.704 4.350 0.000 0.000 0.290 54 T C -0.726 174.216 174.700 0.403 0.000 0.993 54 T CA -0.500 61.798 62.100 0.331 0.000 0.975 54 T CB 0.750 69.785 68.868 0.279 0.000 0.981 54 T HN 0.281 nan 8.240 nan 0.000 0.439 55 L N 4.672 126.081 121.223 0.309 0.000 2.329 55 L HA 0.763 5.103 4.340 0.000 0.000 0.279 55 L C -1.217 175.747 176.870 0.157 0.000 1.014 55 L CA -0.771 54.251 54.840 0.304 0.000 0.814 55 L CB 1.658 43.868 42.059 0.252 0.000 1.257 55 L HN 0.423 nan 8.230 nan 0.000 0.424 56 V N 4.427 124.471 119.914 0.217 0.000 2.325 56 V HA 0.247 4.367 4.120 0.000 0.000 0.280 56 V C -0.694 175.504 176.094 0.173 0.000 1.016 56 V CA -0.681 61.711 62.300 0.154 0.000 0.818 56 V CB 1.354 33.315 31.823 0.229 0.000 1.019 56 V HN 0.719 nan 8.190 nan 0.000 0.434 57 D N 4.735 125.253 120.400 0.196 0.000 2.467 57 D HA 0.235 4.875 4.640 0.000 0.000 0.220 57 D C 0.576 177.043 176.300 0.277 0.000 1.103 57 D CA -0.164 54.005 54.000 0.282 0.000 0.886 57 D CB 0.122 41.205 40.800 0.472 0.000 1.025 57 D HN 0.546 nan 8.370 nan 0.000 0.514 58 N N 3.601 122.422 118.700 0.201 0.000 2.696 58 N HA -0.232 4.509 4.740 0.000 0.000 0.256 58 N C 0.972 176.586 175.510 0.172 0.000 1.031 58 N CA 1.775 54.925 53.050 0.168 0.000 0.730 58 N CB -1.059 37.526 38.487 0.163 0.000 0.894 58 N HN 0.783 nan 8.380 nan 0.000 0.544 59 G N -0.675 108.222 108.800 0.163 0.000 2.284 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.247 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.247 59 G C 0.076 175.094 174.900 0.198 0.000 1.012 59 G CA 0.235 45.427 45.100 0.153 0.000 0.618 59 G HN 0.784 nan 8.290 nan 0.000 0.521 60 F N 3.169 123.154 119.950 0.058 0.000 2.413 60 F HA 0.712 5.239 4.527 0.000 0.000 0.359 60 F C 0.448 176.256 175.800 0.012 0.000 1.122 60 F CA -1.136 56.873 58.000 0.015 0.000 1.160 60 F CB 0.507 39.499 39.000 -0.013 0.000 1.146 60 F HN 0.512 nan 8.300 nan 0.000 0.514 61 A N 7.153 129.726 122.820 -0.413 0.000 2.301 61 A HA 0.660 4.980 4.320 0.000 0.000 0.298 61 A C -1.593 175.557 177.584 -0.723 0.000 1.185 61 A CA -0.570 51.243 52.037 -0.374 0.000 0.830 61 A CB 0.703 19.654 19.000 -0.082 0.000 1.112 61 A HN 0.828 nan 8.150 nan 0.000 0.508 62 L N 3.144 124.061 121.223 -0.509 0.000 2.464 62 L HA 0.854 5.194 4.340 0.000 0.000 0.266 62 L C -1.026 175.807 176.870 -0.061 0.000 0.965 62 L CA -0.259 54.259 54.840 -0.537 0.000 0.833 62 L CB 1.445 43.046 42.059 -0.763 0.000 1.296 62 L HN 0.911 nan 8.230 nan 0.000 0.405 63 W N 3.038 124.235 121.300 -0.173 0.000 3.021 63 W HA 0.878 5.538 4.660 0.000 0.000 0.337 63 W C -0.956 175.535 176.519 -0.047 0.000 1.171 63 W CA -0.758 56.541 57.345 -0.077 0.000 1.060 63 W CB 0.783 30.197 29.460 -0.076 0.000 1.472 63 W HN 0.588 nan 8.180 nan 0.000 0.594 64 E N 0.486 120.813 120.200 0.212 0.000 7.104 64 E HA -0.181 4.169 4.350 0.000 0.000 0.195 64 E C 1.154 177.780 176.600 0.043 0.000 1.022 64 E CA 0.713 57.164 56.400 0.086 0.000 1.596 64 E CB -1.161 28.520 29.700 -0.031 0.000 0.920 64 E HN 0.777 nan 8.360 nan 0.000 0.283 65 S N 2.636 118.374 115.700 0.062 0.000 2.389 65 S HA -0.300 4.170 4.470 0.000 0.000 0.231 65 S C 1.555 176.154 174.600 -0.003 0.000 1.052 65 S CA 1.700 59.931 58.200 0.051 0.000 1.053 65 S CB -0.119 63.097 63.200 0.027 0.000 0.886 65 S HN 0.571 nan 8.310 nan 0.000 0.456 66 R N 1.429 121.897 120.500 -0.053 0.000 2.148 66 R HA 0.254 4.594 4.340 0.000 0.000 0.223 66 R C 2.701 178.935 176.300 -0.110 0.000 1.088 66 R CA 0.926 56.963 56.100 -0.105 0.000 0.985 66 R CB -0.579 29.619 30.300 -0.170 0.000 0.880 66 R HN 0.593 nan 8.270 nan 0.000 0.451 67 A N 1.339 124.111 122.820 -0.080 0.000 1.929 67 A HA -0.055 4.265 4.320 0.000 0.000 0.216 67 A C 2.100 179.681 177.584 -0.006 0.000 1.176 67 A CA 0.877 52.877 52.037 -0.062 0.000 0.628 67 A CB -0.292 18.655 19.000 -0.087 0.000 0.816 67 A HN 0.131 nan 8.150 nan 0.000 0.444 68 I N -0.558 120.018 120.570 0.010 0.000 2.226 68 I HA -0.300 3.870 4.170 0.000 0.000 0.245 68 I C 2.772 178.946 176.117 0.096 0.000 1.100 68 I CA 1.349 62.700 61.300 0.086 0.000 1.374 68 I CB -0.482 37.581 38.000 0.104 0.000 1.057 68 I HN 0.433 nan 8.210 nan 0.000 0.413 69 Q N 0.708 120.510 119.800 0.003 0.000 2.061 69 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 69 Q C 2.406 178.330 176.000 -0.127 0.000 0.984 69 Q CA 1.670 57.439 55.803 -0.056 0.000 0.846 69 Q CB -0.110 28.572 28.738 -0.094 0.000 0.902 69 Q HN 0.540 nan 8.270 nan 0.000 0.421 70 I N -0.394 120.056 120.570 -0.200 0.000 2.226 70 I HA -0.298 3.872 4.170 0.000 0.000 0.245 70 I C 2.273 178.321 176.117 -0.116 0.000 1.100 70 I CA 1.160 62.241 61.300 -0.365 0.000 1.374 70 I CB -0.370 37.421 38.000 -0.347 0.000 1.057 70 I HN 0.239 nan 8.210 nan 0.000 0.413 71 Y N 1.812 122.060 120.300 -0.088 0.000 2.128 71 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 71 Y C 2.292 178.197 175.900 0.008 0.000 1.154 71 Y CA 1.692 59.787 58.100 -0.008 0.000 1.149 71 Y CB -0.361 38.147 38.460 0.079 0.000 0.976 71 Y HN 0.014 nan 8.280 nan 0.000 0.505 72 L N -0.432 120.821 121.223 0.050 0.000 2.017 72 L HA -0.226 4.114 4.340 0.000 0.000 0.208 72 L C 2.826 179.685 176.870 -0.019 0.000 1.073 72 L CA 1.216 56.090 54.840 0.057 0.000 0.745 72 L CB -1.157 40.961 42.059 0.098 0.000 0.894 72 L HN 0.352 nan 8.230 nan 0.000 0.432 73 A N 0.145 122.930 122.820 -0.058 0.000 1.883 73 A HA -0.228 4.092 4.320 0.000 0.000 0.217 73 A C 2.158 179.721 177.584 -0.034 0.000 1.186 73 A CA 1.837 53.851 52.037 -0.039 0.000 0.624 73 A CB -0.484 18.473 19.000 -0.073 0.000 0.822 73 A HN 0.481 nan 8.150 nan 0.000 0.444 74 E N -0.829 119.332 120.200 -0.065 0.000 2.107 74 E HA -0.158 4.192 4.350 0.000 0.000 0.191 74 E C 2.073 178.548 176.600 -0.208 0.000 0.982 74 E CA 1.308 57.670 56.400 -0.064 0.000 0.809 74 E CB -0.082 29.608 29.700 -0.018 0.000 0.756 74 E HN 0.664 nan 8.360 nan 0.000 0.459 75 K N -0.203 119.944 120.400 -0.422 0.000 2.166 75 K HA -0.041 4.279 4.320 0.000 0.000 0.201 75 K C 0.920 177.065 176.600 -0.758 0.000 1.052 75 K CA 0.779 56.638 56.287 -0.714 0.000 0.969 75 K CB 0.302 32.053 32.500 -1.249 0.000 0.761 75 K HN 0.081 nan 8.250 nan 0.000 0.459 76 Y N -0.544 119.648 120.300 -0.180 0.000 2.453 76 Y HA 0.324 4.874 4.550 0.000 0.000 0.247 76 Y C 0.813 176.664 175.900 -0.081 0.000 1.124 76 Y CA -0.415 57.614 58.100 -0.118 0.000 1.243 76 Y CB 0.670 39.060 38.460 -0.117 0.000 1.213 76 Y HN -0.040 nan 8.280 nan 0.000 0.523 77 G N 1.186 110.001 108.800 0.024 0.000 2.354 77 G HA2 0.175 4.135 3.960 0.000 0.000 0.266 77 G HA3 0.175 4.135 3.960 0.000 0.000 0.266 77 G C 0.714 175.618 174.900 0.006 0.000 1.242 77 G CA -0.315 44.797 45.100 0.020 0.000 0.923 77 G HN 0.021 nan 8.290 nan 0.000 0.476 78 K N 1.559 121.965 120.400 0.011 0.000 2.334 78 K HA 0.075 4.395 4.320 0.000 0.000 0.195 78 K C -0.127 176.473 176.600 0.001 0.000 1.045 78 K CA 0.363 56.651 56.287 0.003 0.000 1.004 78 K CB 0.566 33.069 32.500 0.005 0.000 0.837 78 K HN 0.531 nan 8.250 nan 0.000 0.510 79 D N 0.742 121.144 120.400 0.004 0.000 2.303 79 D HA 0.044 4.684 4.640 0.000 0.000 0.236 79 D C 0.286 176.591 176.300 0.009 0.000 1.068 79 D CA -0.256 53.746 54.000 0.002 0.000 0.830 79 D CB 1.720 42.519 40.800 -0.001 0.000 1.109 79 D HN -0.141 nan 8.370 nan 0.000 0.496 80 D N 1.601 122.003 120.400 0.004 0.000 2.310 80 D HA -0.107 4.533 4.640 0.000 0.000 0.212 80 D C 1.214 177.518 176.300 0.007 0.000 0.965 80 D CA 1.031 55.033 54.000 0.004 0.000 0.879 80 D CB 0.344 41.136 40.800 -0.012 0.000 0.921 80 D HN 0.221 nan 8.370 nan 0.000 0.510 81 K N -0.316 120.086 120.400 0.004 0.000 2.209 81 K HA -0.066 4.254 4.320 0.000 0.000 0.204 81 K C 2.020 178.628 176.600 0.013 0.000 1.048 81 K CA 0.382 56.670 56.287 0.001 0.000 0.940 81 K CB 0.058 32.554 32.500 -0.007 0.000 0.729 81 K HN 0.278 nan 8.250 nan 0.000 0.451 82 L N -0.560 120.681 121.223 0.031 0.000 2.056 82 L HA -0.137 4.203 4.340 0.000 0.000 0.207 82 L C 0.451 177.414 176.870 0.155 0.000 1.078 82 L CA 0.973 55.845 54.840 0.053 0.000 0.749 82 L CB 0.216 42.301 42.059 0.043 0.000 0.901 82 L HN 0.192 nan 8.230 nan 0.000 0.433 83 Y N 1.030 121.317 120.300 -0.023 0.000 2.520 83 Y HA 0.317 4.867 4.550 0.000 0.000 0.339 83 Y C -2.380 173.511 175.900 -0.016 0.000 1.113 83 Y CA -3.423 54.667 58.100 -0.016 0.000 1.255 83 Y CB 0.435 38.885 38.460 -0.015 0.000 1.099 83 Y HN -0.089 nan 8.280 nan 0.000 0.628 84 P HA 0.018 nan 4.420 nan 0.000 0.264 84 P C 0.095 177.249 177.300 -0.243 0.000 1.183 84 P CA 0.302 63.315 63.100 -0.145 0.000 0.763 84 P CB 1.358 33.001 31.700 -0.095 0.000 0.807 85 K N 1.055 121.360 120.400 -0.159 0.000 2.288 85 K HA -0.092 4.228 4.320 0.000 0.000 0.201 85 K C 0.566 177.089 176.600 -0.128 0.000 1.048 85 K CA 0.550 56.747 56.287 -0.151 0.000 0.956 85 K CB -0.251 32.196 32.500 -0.088 0.000 0.746 85 K HN 0.552 nan 8.250 nan 0.000 0.461 86 D N 1.266 121.603 120.400 -0.105 0.000 2.520 86 D HA -0.035 4.605 4.640 0.000 0.000 0.243 86 D C -1.805 174.437 176.300 -0.096 0.000 1.160 86 D CA -1.276 52.675 54.000 -0.081 0.000 0.877 86 D CB 1.111 41.873 40.800 -0.064 0.000 1.150 86 D HN -0.152 nan 8.370 nan 0.000 0.494 87 P HA -0.229 nan 4.420 nan 0.000 0.215 87 P C 1.142 178.402 177.300 -0.067 0.000 1.157 87 P CA 1.290 64.347 63.100 -0.072 0.000 0.874 87 P CB 0.091 31.761 31.700 -0.050 0.000 0.790 88 Q N -0.011 119.756 119.800 -0.055 0.000 2.020 88 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 88 Q C 2.002 177.969 176.000 -0.056 0.000 0.982 88 Q CA 1.810 57.584 55.803 -0.048 0.000 0.838 88 Q CB -0.249 28.465 28.738 -0.039 0.000 0.899 88 Q HN 0.117 nan 8.270 nan 0.000 0.423 89 K N 0.086 120.449 120.400 -0.062 0.000 2.032 89 K HA -0.196 4.124 4.320 0.000 0.000 0.209 89 K C 2.255 178.803 176.600 -0.087 0.000 1.048 89 K CA 1.589 57.838 56.287 -0.063 0.000 0.927 89 K CB -0.240 32.223 32.500 -0.062 0.000 0.712 89 K HN 0.126 nan 8.250 nan 0.000 0.441 90 R N 0.764 121.180 120.500 -0.141 0.000 2.120 90 R HA -0.122 4.218 4.340 0.000 0.000 0.234 90 R C 2.113 178.359 176.300 -0.090 0.000 1.123 90 R CA 1.330 57.301 56.100 -0.215 0.000 0.975 90 R CB -0.180 29.918 30.300 -0.337 0.000 0.866 90 R HN 0.221 nan 8.270 nan 0.000 0.446 91 A N 0.116 122.901 122.820 -0.059 0.000 1.930 91 A HA -0.079 4.241 4.320 0.000 0.000 0.217 91 A C 2.172 179.748 177.584 -0.013 0.000 1.175 91 A CA 1.497 53.523 52.037 -0.019 0.000 0.627 91 A CB -0.322 18.660 19.000 -0.030 0.000 0.815 91 A HN 0.224 nan 8.150 nan 0.000 0.443 92 V N -0.541 119.351 119.914 -0.037 0.000 2.453 92 V HA -0.174 3.946 4.120 0.000 0.000 0.247 92 V C 2.502 178.580 176.094 -0.027 0.000 1.048 92 V CA 1.716 63.981 62.300 -0.057 0.000 1.049 92 V CB -0.641 31.141 31.823 -0.068 0.000 0.672 92 V HN 0.353 nan 8.190 nan 0.000 0.457 93 V N 0.690 120.613 119.914 0.015 0.000 2.358 93 V HA -0.201 3.919 4.120 0.000 0.000 0.246 93 V C 2.351 178.515 176.094 0.118 0.000 1.047 93 V CA 1.940 64.288 62.300 0.079 0.000 1.035 93 V CB -0.773 31.136 31.823 0.143 0.000 0.658 93 V HN 0.553 nan 8.190 nan 0.000 0.452 94 N N -0.079 118.705 118.700 0.141 0.000 2.188 94 N HA -0.169 4.572 4.740 0.000 0.000 0.184 94 N C 1.928 177.579 175.510 0.236 0.000 1.018 94 N CA 1.174 54.340 53.050 0.193 0.000 0.858 94 N CB -0.382 38.252 38.487 0.245 0.000 0.989 94 N HN 0.479 nan 8.380 nan 0.000 0.426 95 Q N 1.159 121.046 119.800 0.144 0.000 2.084 95 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 95 Q C 1.594 177.653 176.000 0.099 0.000 0.978 95 Q CA 1.281 57.151 55.803 0.110 0.000 0.844 95 Q CB 0.040 28.751 28.738 -0.046 0.000 0.898 95 Q HN 0.041 nan 8.270 nan 0.000 0.426 96 R N 0.344 120.856 120.500 0.020 0.000 2.081 96 R HA 0.014 4.354 4.340 0.000 0.000 0.235 96 R C 2.421 178.821 176.300 0.167 0.000 1.131 96 R CA 0.988 57.115 56.100 0.045 0.000 0.960 96 R CB -0.816 29.480 30.300 -0.007 0.000 0.856 96 R HN 0.313 nan 8.270 nan 0.000 0.436 97 L N -1.266 120.009 121.223 0.087 0.000 2.046 97 L HA -0.193 4.147 4.340 0.000 0.000 0.208 97 L C 1.941 178.788 176.870 -0.037 0.000 1.077 97 L CA 1.325 56.159 54.840 -0.010 0.000 0.747 97 L CB -0.454 41.524 42.059 -0.134 0.000 0.896 97 L HN 0.186 nan 8.230 nan 0.000 0.432 98 Y N -1.227 119.129 120.300 0.094 0.000 2.293 98 Y HA -0.263 4.287 4.550 0.000 0.000 0.291 98 Y C 2.327 178.291 175.900 0.106 0.000 1.137 98 Y CA 1.390 59.538 58.100 0.081 0.000 1.202 98 Y CB -0.511 37.988 38.460 0.064 0.000 0.990 98 Y HN 0.093 nan 8.280 nan 0.000 0.537 99 F N 1.052 121.091 119.950 0.148 0.000 2.134 99 F HA -0.205 4.322 4.527 0.000 0.000 0.299 99 F C 2.092 177.969 175.800 0.128 0.000 1.097 99 F CA 1.953 60.023 58.000 0.117 0.000 1.264 99 F CB -0.499 38.547 39.000 0.077 0.000 1.001 99 F HN 0.054 nan 8.300 nan 0.000 0.479 100 D N 0.004 120.418 120.400 0.024 0.000 2.097 100 D HA -0.254 4.386 4.640 0.000 0.000 0.195 100 D C 2.363 178.642 176.300 -0.036 0.000 0.989 100 D CA 1.879 55.839 54.000 -0.067 0.000 0.827 100 D CB -0.273 40.562 40.800 0.057 0.000 0.966 100 D HN 0.442 nan 8.370 nan 0.000 0.456 101 M N -0.739 118.871 119.600 0.017 0.000 2.081 101 M HA 0.035 4.516 4.480 0.000 0.000 0.261 101 M C 2.062 178.423 176.300 0.101 0.000 1.075 101 M CA 2.021 57.369 55.300 0.080 0.000 1.133 101 M CB -0.231 32.406 32.600 0.060 0.000 1.330 101 M HN 0.100 nan 8.290 nan 0.000 0.414 102 G N -1.376 107.472 108.800 0.081 0.000 2.572 102 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 102 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 102 G C 1.012 175.915 174.900 0.004 0.000 1.133 102 G CA 1.232 46.374 45.100 0.070 0.000 0.791 102 G HN 0.504 nan 8.290 nan 0.000 0.538 103 T N -0.329 114.151 114.554 -0.122 0.000 3.272 103 T HA 0.126 4.476 4.350 0.000 0.000 0.247 103 T C 1.908 176.482 174.700 -0.209 0.000 0.990 103 T CA 0.114 62.108 62.100 -0.178 0.000 1.213 103 T CB -0.291 68.412 68.868 -0.275 0.000 1.124 103 T HN 0.029 nan 8.240 nan 0.000 0.401 104 L N 0.767 121.711 121.223 -0.464 0.000 1.961 104 L HA 0.055 4.395 4.340 0.000 0.000 0.210 104 L C 2.240 179.188 176.870 0.130 0.000 1.072 104 L CA 1.905 56.621 54.840 -0.208 0.000 0.749 104 L CB -0.784 41.071 42.059 -0.340 0.000 0.889 104 L HN 0.335 nan 8.230 nan 0.000 0.432 105 Y N -0.265 120.039 120.300 0.006 0.000 2.163 105 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 105 Y C 2.758 178.718 175.900 0.101 0.000 1.136 105 Y CA 2.059 60.220 58.100 0.101 0.000 1.147 105 Y CB -0.396 38.089 38.460 0.042 0.000 0.987 105 Y HN 0.414 nan 8.280 nan 0.000 0.509 106 Q N 0.755 120.575 119.800 0.032 0.000 2.077 106 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 106 Q C 2.231 178.157 176.000 -0.123 0.000 0.989 106 Q CA 2.205 57.970 55.803 -0.063 0.000 0.853 106 Q CB -0.257 28.494 28.738 0.022 0.000 0.907 106 Q HN 0.463 nan 8.270 nan 0.000 0.418 107 R N -1.146 119.326 120.500 -0.046 0.000 2.115 107 R HA -0.076 4.265 4.340 0.000 0.000 0.226 107 R C 2.143 178.387 176.300 -0.094 0.000 1.100 107 R CA 1.040 57.117 56.100 -0.038 0.000 0.980 107 R CB -0.419 29.896 30.300 0.026 0.000 0.875 107 R HN 0.320 nan 8.270 nan 0.000 0.445 108 F N 1.643 121.437 119.950 -0.259 0.000 2.051 108 F HA -0.159 4.368 4.527 0.000 0.000 0.296 108 F C 2.293 177.806 175.800 -0.477 0.000 1.122 108 F CA 1.441 59.194 58.000 -0.411 0.000 1.201 108 F CB -0.562 38.094 39.000 -0.573 0.000 0.978 108 F HN -0.038 nan 8.300 nan 0.000 0.472 109 A N 0.457 122.792 122.820 -0.809 0.000 1.873 109 A HA -0.253 4.067 4.320 0.000 0.000 0.218 109 A C 2.041 179.228 177.584 -0.661 0.000 1.193 109 A CA 2.179 53.499 52.037 -1.195 0.000 0.629 109 A CB -1.319 17.125 19.000 -0.927 0.000 0.826 109 A HN 0.516 nan 8.150 nan 0.000 0.447 110 D N -1.903 118.280 120.400 -0.362 0.000 2.158 110 D HA -0.190 4.450 4.640 0.000 0.000 0.197 110 D C 1.667 177.860 176.300 -0.179 0.000 0.995 110 D CA 1.859 55.744 54.000 -0.191 0.000 0.846 110 D CB -0.371 40.368 40.800 -0.101 0.000 0.941 110 D HN 0.659 nan 8.370 nan 0.000 0.456 111 Y N 0.275 120.349 120.300 -0.377 0.000 2.314 111 Y HA -0.099 4.451 4.550 0.000 0.000 0.294 111 Y C 2.333 177.934 175.900 -0.498 0.000 1.119 111 Y CA 1.461 59.313 58.100 -0.413 0.000 1.179 111 Y CB 0.038 38.214 38.460 -0.474 0.000 1.025 111 Y HN 0.058 nan 8.280 nan 0.000 0.541 112 H N -2.088 116.653 119.070 -0.549 0.000 2.388 112 H HA -0.036 4.520 4.556 0.000 0.000 0.304 112 H C 1.880 177.152 175.328 -0.093 0.000 1.049 112 H CA 1.303 57.068 56.048 -0.472 0.000 1.371 112 H CB -0.514 28.835 29.762 -0.689 0.000 1.436 112 H HN 0.271 nan 8.280 nan 0.000 0.544 113 Y N 0.650 120.906 120.300 -0.073 0.000 2.241 113 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 113 Y C -0.518 175.434 175.900 0.086 0.000 1.166 113 Y CA 0.371 58.517 58.100 0.076 0.000 1.203 113 Y CB -1.792 36.579 38.460 -0.148 0.000 0.977 113 Y HN 0.308 nan 8.280 nan 0.000 0.529 114 P HA -0.110 nan 4.420 nan 0.000 0.219 114 P C 1.389 178.710 177.300 0.036 0.000 1.150 114 P CA 1.711 64.835 63.100 0.040 0.000 0.814 114 P CB -0.005 31.664 31.700 -0.051 0.000 0.787 115 Q N -0.888 118.905 119.800 -0.011 0.000 2.062 115 Q HA -0.024 4.316 4.340 0.000 0.000 0.196 115 Q C 2.161 178.181 176.000 0.033 0.000 0.967 115 Q CA 1.080 56.866 55.803 -0.030 0.000 0.832 115 Q CB -0.489 28.182 28.738 -0.113 0.000 0.899 115 Q HN 0.267 nan 8.270 nan 0.000 0.442 116 I N -0.275 120.360 120.570 0.108 0.000 2.202 116 I HA -0.234 3.937 4.170 0.000 0.000 0.242 116 I C 1.625 177.661 176.117 -0.135 0.000 1.091 116 I CA 1.341 62.646 61.300 0.008 0.000 1.368 116 I CB -0.110 37.924 38.000 0.056 0.000 1.058 116 I HN 0.103 nan 8.210 nan 0.000 0.410 117 F N 0.312 120.237 119.950 -0.042 0.000 2.317 117 F HA 0.206 4.733 4.527 0.001 0.000 0.290 117 F C 2.369 178.147 175.800 -0.037 0.000 1.075 117 F CA 0.762 58.725 58.000 -0.063 0.000 1.380 117 F CB -0.606 38.327 39.000 -0.110 0.000 1.093 117 F HN -0.117 nan 8.300 nan 0.000 0.524 118 A N -0.877 122.043 122.820 0.166 0.000 2.275 118 A HA 0.218 4.538 4.320 0.000 0.000 0.212 118 A C 0.913 178.517 177.584 0.033 0.000 1.201 118 A CA 0.033 52.116 52.037 0.078 0.000 0.843 118 A CB -0.334 18.699 19.000 0.056 0.000 0.873 118 A HN 0.137 nan 8.150 nan 0.000 0.492 119 K N -0.820 119.594 120.400 0.023 0.000 3.035 119 K HA -0.164 4.156 4.320 0.000 0.000 0.262 119 K C -0.137 176.455 176.600 -0.013 0.000 1.024 119 K CA 0.779 57.064 56.287 -0.004 0.000 0.748 119 K CB -1.784 30.711 32.500 -0.009 0.000 1.247 119 K HN 0.607 nan 8.250 nan 0.000 0.482 120 Q N 0.363 120.152 119.800 -0.018 0.000 2.221 120 Q HA 0.409 4.749 4.340 0.000 0.000 0.242 120 Q C -2.257 173.710 176.000 -0.056 0.000 0.940 120 Q CA -2.021 53.763 55.803 -0.032 0.000 0.896 120 Q CB 0.660 29.379 28.738 -0.031 0.000 1.226 120 Q HN 0.032 nan 8.270 nan 0.000 0.463 121 P HA 0.092 nan 4.420 nan 0.000 0.268 121 P C -1.148 176.097 177.300 -0.092 0.000 1.204 121 P CA -0.128 62.939 63.100 -0.056 0.000 0.768 121 P CB 0.592 32.272 31.700 -0.033 0.000 0.842 122 A N 3.634 126.385 122.820 -0.115 0.000 2.561 122 A HA -0.014 4.306 4.320 0.000 0.000 0.234 122 A C 0.511 178.056 177.584 -0.065 0.000 1.055 122 A CA 0.107 52.034 52.037 -0.185 0.000 0.756 122 A CB -0.771 18.152 19.000 -0.128 0.000 0.986 122 A HN 0.672 nan 8.150 nan 0.000 0.505 123 N N 2.394 121.070 118.700 -0.039 0.000 2.437 123 N HA 0.380 5.120 4.740 0.000 0.000 0.259 123 N C -1.351 174.270 175.510 0.185 0.000 0.983 123 N CA -1.866 51.222 53.050 0.064 0.000 0.937 123 N CB 1.507 40.019 38.487 0.041 0.000 1.122 123 N HN 0.319 nan 8.380 nan 0.000 0.499 124 P HA -0.207 nan 4.420 nan 0.000 0.216 124 P C 0.805 178.124 177.300 0.033 0.000 1.153 124 P CA 1.178 64.320 63.100 0.071 0.000 0.848 124 P CB 0.360 32.082 31.700 0.037 0.000 0.787 125 E N -0.004 120.217 120.200 0.035 0.000 2.085 125 E HA -0.189 4.161 4.350 0.000 0.000 0.194 125 E C 1.741 178.349 176.600 0.013 0.000 0.994 125 E CA 1.088 57.500 56.400 0.019 0.000 0.801 125 E CB -0.260 29.453 29.700 0.022 0.000 0.743 125 E HN 0.111 nan 8.360 nan 0.000 0.453 126 N N 0.712 119.440 118.700 0.047 0.000 2.354 126 N HA -0.143 4.597 4.740 0.000 0.000 0.179 126 N C 1.624 177.073 175.510 -0.101 0.000 1.021 126 N CA 0.856 53.932 53.050 0.043 0.000 0.887 126 N CB -0.183 38.382 38.487 0.131 0.000 0.974 126 N HN 0.395 nan 8.380 nan 0.000 0.437 127 E N 1.585 121.641 120.200 -0.240 0.000 2.072 127 E HA -0.134 4.217 4.350 0.000 0.000 0.191 127 E C 1.318 177.739 176.600 -0.299 0.000 0.985 127 E CA 0.992 56.963 56.400 -0.715 0.000 0.801 127 E CB 0.176 29.507 29.700 -0.616 0.000 0.750 127 E HN 0.259 nan 8.360 nan 0.000 0.452 128 K N 0.477 120.793 120.400 -0.140 0.000 2.057 128 K HA -0.119 4.201 4.320 0.000 0.000 0.207 128 K C 2.266 178.841 176.600 -0.042 0.000 1.049 128 K CA 1.312 57.560 56.287 -0.064 0.000 0.931 128 K CB -0.019 32.461 32.500 -0.033 0.000 0.714 128 K HN 0.033 nan 8.250 nan 0.000 0.440 129 K N 0.730 121.107 120.400 -0.038 0.000 2.057 129 K HA -0.108 4.212 4.320 0.000 0.000 0.207 129 K C 2.198 178.798 176.600 -0.001 0.000 1.049 129 K CA 1.348 57.635 56.287 -0.001 0.000 0.931 129 K CB -0.103 32.408 32.500 0.018 0.000 0.714 129 K HN 0.162 nan 8.250 nan 0.000 0.440 130 M N 1.407 120.983 119.600 -0.040 0.000 2.117 130 M HA -0.225 4.255 4.480 0.000 0.000 0.262 130 M C 1.725 178.059 176.300 0.057 0.000 1.065 130 M CA 1.740 57.043 55.300 0.005 0.000 1.114 130 M CB 0.049 32.591 32.600 -0.095 0.000 1.361 130 M HN -0.033 nan 8.290 nan 0.000 0.408 131 K N 0.096 120.552 120.400 0.093 0.000 2.057 131 K HA -0.172 4.148 4.320 0.000 0.000 0.207 131 K C 1.506 178.115 176.600 0.014 0.000 1.049 131 K CA 1.672 58.078 56.287 0.199 0.000 0.931 131 K CB -0.315 32.303 32.500 0.198 0.000 0.714 131 K HN 0.420 nan 8.250 nan 0.000 0.440 132 D N 0.699 121.052 120.400 -0.079 0.000 2.178 132 D HA -0.127 4.513 4.640 0.000 0.000 0.201 132 D C 1.811 177.819 176.300 -0.487 0.000 0.980 132 D CA 1.135 54.942 54.000 -0.322 0.000 0.842 132 D CB -0.135 40.486 40.800 -0.297 0.000 0.948 132 D HN 0.208 nan 8.370 nan 0.000 0.472 133 A N 0.659 123.410 122.820 -0.114 0.000 1.877 133 A HA -0.152 4.168 4.320 0.000 0.000 0.216 133 A C 2.528 180.123 177.584 0.018 0.000 1.186 133 A CA 1.369 53.485 52.037 0.131 0.000 0.620 133 A CB -0.779 18.283 19.000 0.103 0.000 0.822 133 A HN 0.156 nan 8.150 nan 0.000 0.443 134 V N 0.040 119.808 119.914 -0.243 0.000 2.407 134 V HA -0.175 3.945 4.120 0.000 0.000 0.248 134 V C 2.766 178.583 176.094 -0.462 0.000 1.055 134 V CA 1.832 63.847 62.300 -0.476 0.000 1.049 134 V CB -1.526 29.792 31.823 -0.842 0.000 0.662 134 V HN 0.620 nan 8.190 nan 0.000 0.455 135 G N -0.503 108.082 108.800 -0.358 0.000 2.422 135 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 135 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 135 G C 1.391 176.152 174.900 -0.231 0.000 1.146 135 G CA 0.704 45.748 45.100 -0.093 0.000 0.769 135 G HN 0.435 nan 8.290 nan 0.000 0.547 136 F N 0.321 120.129 119.950 -0.238 0.000 2.134 136 F HA 0.028 4.555 4.527 0.000 0.000 0.299 136 F C 2.415 177.438 175.800 -1.295 0.000 1.097 136 F CA 0.629 58.247 58.000 -0.637 0.000 1.264 136 F CB -0.935 37.852 39.000 -0.355 0.000 1.001 136 F HN 0.132 nan 8.300 nan 0.000 0.479 137 L N 0.548 121.453 121.223 -0.531 0.000 2.083 137 L HA -0.194 4.146 4.340 0.000 0.000 0.209 137 L C 2.179 178.822 176.870 -0.379 0.000 1.083 137 L CA 1.738 56.295 54.840 -0.473 0.000 0.752 137 L CB -1.126 40.836 42.059 -0.161 0.000 0.899 137 L HN 0.197 nan 8.230 nan 0.000 0.433 138 N N -1.294 117.264 118.700 -0.238 0.000 2.149 138 N HA -0.203 4.537 4.740 0.000 0.000 0.188 138 N C 1.473 176.920 175.510 -0.106 0.000 1.019 138 N CA 1.988 54.995 53.050 -0.070 0.000 0.857 138 N CB 0.072 38.656 38.487 0.162 0.000 0.997 138 N HN 0.463 nan 8.380 nan 0.000 0.426 139 T N 0.493 114.921 114.554 -0.210 0.000 2.812 139 T HA -0.036 4.314 4.350 0.000 0.000 0.264 139 T C 1.507 176.165 174.700 -0.071 0.000 1.042 139 T CA 0.826 62.837 62.100 -0.148 0.000 1.140 139 T CB -0.314 68.458 68.868 -0.160 0.000 0.870 139 T HN 0.174 nan 8.240 nan 0.000 0.445 140 F N 1.424 121.306 119.950 -0.113 0.000 2.161 140 F HA 0.070 4.598 4.527 0.000 0.000 0.300 140 F C 1.988 177.707 175.800 -0.135 0.000 1.089 140 F CA 0.149 58.053 58.000 -0.160 0.000 1.282 140 F CB -1.222 37.612 39.000 -0.277 0.000 1.010 140 F HN 0.123 nan 8.300 nan 0.000 0.485 141 L N -0.397 120.836 121.223 0.016 0.000 2.465 141 L HA -0.053 4.288 4.340 0.000 0.000 0.224 141 L C 0.707 177.578 176.870 0.002 0.000 1.145 141 L CA 0.130 54.951 54.840 -0.032 0.000 0.834 141 L CB -0.595 41.401 42.059 -0.105 0.000 0.944 141 L HN -0.062 nan 8.230 nan 0.000 0.451 142 E N 1.065 121.272 120.200 0.013 0.000 2.585 142 E HA 0.089 4.440 4.350 0.000 0.000 0.252 142 E C 1.169 177.781 176.600 0.020 0.000 0.981 142 E CA 0.812 57.223 56.400 0.017 0.000 0.943 142 E CB 0.035 29.747 29.700 0.019 0.000 0.923 142 E HN 0.306 nan 8.360 nan 0.000 0.486 143 G N 3.678 112.488 108.800 0.017 0.000 2.155 143 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 143 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 143 G C 0.048 174.958 174.900 0.016 0.000 0.983 143 G CA 0.610 45.719 45.100 0.015 0.000 0.676 143 G HN 0.537 nan 8.290 nan 0.000 0.528 144 Q N -1.547 118.262 119.800 0.016 0.000 2.433 144 Q HA 0.593 4.933 4.340 0.000 0.000 0.279 144 Q C 0.705 176.704 176.000 -0.001 0.000 1.105 144 Q CA -0.871 54.945 55.803 0.021 0.000 0.815 144 Q CB 1.743 30.501 28.738 0.034 0.000 1.403 144 Q HN 0.076 nan 8.270 nan 0.000 0.435 145 E N 0.104 120.295 120.200 -0.015 0.000 2.075 145 E HA 0.038 4.388 4.350 0.000 0.000 0.190 145 E C -0.535 175.885 176.600 -0.301 0.000 0.969 145 E CA 1.354 57.649 56.400 -0.174 0.000 0.815 145 E CB 0.375 29.974 29.700 -0.169 0.000 0.776 145 E HN 0.404 nan 8.360 nan 0.000 0.457 146 Y N -1.613 118.800 120.300 0.188 0.000 2.659 146 Y HA 0.562 5.112 4.550 0.000 0.000 0.333 146 Y C 1.115 177.076 175.900 0.102 0.000 1.064 146 Y CA -0.436 57.827 58.100 0.272 0.000 1.141 146 Y CB 1.123 39.725 38.460 0.237 0.000 1.316 146 Y HN -0.067 nan 8.280 nan 0.000 0.509 147 A N 0.865 123.829 122.820 0.240 0.000 1.917 147 A HA -0.136 4.184 4.320 0.000 0.000 0.219 147 A C 1.743 179.337 177.584 0.017 0.000 1.182 147 A CA 2.480 54.517 52.037 0.000 0.000 0.633 147 A CB -1.133 17.861 19.000 -0.010 0.000 0.819 147 A HN 0.809 nan 8.150 nan 0.000 0.448 148 A N -2.380 120.488 122.820 0.081 0.000 2.465 148 A HA 0.557 4.877 4.320 0.000 0.000 0.255 148 A C 0.974 178.589 177.584 0.052 0.000 1.274 148 A CA 1.049 53.105 52.037 0.031 0.000 0.920 148 A CB -0.400 18.620 19.000 0.033 0.000 1.033 148 A HN 1.805 nan 8.150 nan 0.000 0.516 149 G N -0.425 108.436 108.800 0.102 0.000 2.403 149 G HA2 0.035 3.995 3.960 0.000 0.000 0.223 149 G HA3 0.035 3.995 3.960 0.000 0.000 0.223 149 G C -0.512 174.492 174.900 0.174 0.000 1.287 149 G CA -0.035 45.125 45.100 0.100 0.000 0.982 149 G HN -0.013 nan 8.290 nan 0.000 0.471 150 N N 1.188 119.988 118.700 0.166 0.000 2.236 150 N HA 0.187 4.927 4.740 0.000 0.000 0.196 150 N C -0.761 174.952 175.510 0.338 0.000 1.114 150 N CA 0.344 53.530 53.050 0.225 0.000 0.859 150 N CB 0.759 39.322 38.487 0.126 0.000 0.982 150 N HN 0.429 nan 8.380 nan 0.000 0.493 151 D N 0.877 121.414 120.400 0.227 0.000 2.198 151 D HA 0.154 4.795 4.640 0.000 0.000 0.247 151 D C -0.059 176.144 176.300 -0.161 0.000 1.010 151 D CA -0.568 53.478 54.000 0.076 0.000 0.880 151 D CB 2.316 43.129 40.800 0.022 0.000 1.209 151 D HN -0.098 nan 8.370 nan 0.000 0.451 152 L N 2.144 123.021 121.223 -0.576 0.000 2.360 152 L HA 0.248 4.588 4.340 0.000 0.000 0.276 152 L C 0.335 177.034 176.870 -0.285 0.000 1.121 152 L CA 0.494 54.813 54.840 -0.869 0.000 0.845 152 L CB 0.258 41.801 42.059 -0.860 0.000 1.143 152 L HN 0.508 nan 8.230 nan 0.000 0.452 153 T N 1.290 115.764 114.554 -0.133 0.000 2.888 153 T HA 0.418 4.768 4.350 0.000 0.000 0.288 153 T C 1.130 175.848 174.700 0.031 0.000 1.063 153 T CA -0.669 61.428 62.100 -0.004 0.000 1.010 153 T CB 0.709 69.617 68.868 0.066 0.000 1.214 153 T HN 0.330 nan 8.240 nan 0.000 0.533 154 I N 1.196 121.795 120.570 0.049 0.000 2.423 154 I HA -0.009 4.162 4.170 0.000 0.000 0.254 154 I C 2.797 178.945 176.117 0.052 0.000 1.151 154 I CA 1.649 62.960 61.300 0.019 0.000 1.421 154 I CB -1.021 36.945 38.000 -0.057 0.000 1.079 154 I HN 0.884 nan 8.210 nan 0.000 0.431 155 A N -0.093 122.781 122.820 0.090 0.000 1.902 155 A HA -0.218 4.103 4.320 0.000 0.000 0.217 155 A C 2.077 179.773 177.584 0.186 0.000 1.181 155 A CA 1.941 54.046 52.037 0.115 0.000 0.623 155 A CB -0.633 18.435 19.000 0.114 0.000 0.818 155 A HN 0.405 nan 8.150 nan 0.000 0.443 156 D N 0.070 120.610 120.400 0.235 0.000 2.144 156 D HA -0.104 4.536 4.640 0.000 0.000 0.199 156 D C 1.965 178.458 176.300 0.322 0.000 0.984 156 D CA 1.105 55.356 54.000 0.418 0.000 0.834 156 D CB -0.197 40.840 40.800 0.394 0.000 0.955 156 D HN 0.462 nan 8.370 nan 0.000 0.465 157 L N 0.483 121.808 121.223 0.171 0.000 2.093 157 L HA -0.128 4.212 4.340 0.000 0.000 0.208 157 L C 2.672 179.613 176.870 0.118 0.000 1.085 157 L CA 0.668 55.582 54.840 0.123 0.000 0.755 157 L CB -0.426 41.665 42.059 0.054 0.000 0.904 157 L HN -0.020 nan 8.230 nan 0.000 0.435 158 S N 0.231 115.994 115.700 0.105 0.000 2.355 158 S HA -0.096 4.374 4.470 0.000 0.000 0.222 158 S C 2.017 176.686 174.600 0.115 0.000 1.031 158 S CA 0.978 59.219 58.200 0.068 0.000 0.993 158 S CB -0.166 63.055 63.200 0.034 0.000 0.859 158 S HN 0.274 nan 8.310 nan 0.000 0.453 159 L N 1.089 122.438 121.223 0.210 0.000 2.131 159 L HA -0.080 4.260 4.340 0.000 0.000 0.210 159 L C 2.827 179.915 176.870 0.362 0.000 1.092 159 L CA 1.180 56.189 54.840 0.280 0.000 0.759 159 L CB -0.563 41.703 42.059 0.343 0.000 0.903 159 L HN 0.411 nan 8.230 nan 0.000 0.435 160 A N -0.165 122.871 122.820 0.360 0.000 1.897 160 A HA -0.097 4.223 4.320 0.000 0.000 0.215 160 A C 2.546 180.231 177.584 0.167 0.000 1.181 160 A CA 1.432 53.622 52.037 0.255 0.000 0.620 160 A CB -0.640 18.522 19.000 0.270 0.000 0.821 160 A HN 0.371 nan 8.150 nan 0.000 0.443 161 A N -0.885 121.998 122.820 0.104 0.000 1.908 161 A HA -0.109 4.211 4.320 0.000 0.000 0.218 161 A C 2.308 179.890 177.584 -0.003 0.000 1.181 161 A CA 2.400 54.452 52.037 0.025 0.000 0.627 161 A CB -1.186 17.810 19.000 -0.006 0.000 0.818 161 A HN 0.427 nan 8.150 nan 0.000 0.445 162 T N 0.230 114.791 114.554 0.012 0.000 2.732 162 T HA -0.046 4.304 4.350 0.000 0.000 0.261 162 T C 1.812 176.509 174.700 -0.006 0.000 1.040 162 T CA 1.266 63.379 62.100 0.021 0.000 1.145 162 T CB -0.250 68.668 68.868 0.084 0.000 0.866 162 T HN 0.282 nan 8.240 nan 0.000 0.427 163 I N 1.889 122.396 120.570 -0.105 0.000 2.264 163 I HA -0.132 4.038 4.170 0.000 0.000 0.248 163 I C 2.861 178.860 176.117 -0.197 0.000 1.111 163 I CA 1.041 62.161 61.300 -0.301 0.000 1.382 163 I CB -1.525 36.106 38.000 -0.614 0.000 1.060 163 I HN 0.181 nan 8.210 nan 0.000 0.418 164 A N 0.310 123.089 122.820 -0.068 0.000 1.972 164 A HA -0.172 4.148 4.320 0.000 0.000 0.219 164 A C 2.368 180.052 177.584 0.167 0.000 1.169 164 A CA 2.179 54.362 52.037 0.244 0.000 0.635 164 A CB -0.897 18.283 19.000 0.301 0.000 0.810 164 A HN 0.437 nan 8.150 nan 0.000 0.446 165 T N -1.597 112.953 114.554 -0.006 0.000 2.857 165 T HA -0.080 4.271 4.350 0.000 0.000 0.266 165 T C 1.697 176.319 174.700 -0.130 0.000 1.048 165 T CA 1.380 63.374 62.100 -0.177 0.000 1.139 165 T CB -0.384 68.162 68.868 -0.537 0.000 0.874 165 T HN 0.501 nan 8.240 nan 0.000 0.455 166 Y N 1.684 121.827 120.300 -0.262 0.000 2.114 166 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 166 Y C 2.664 178.722 175.900 0.263 0.000 1.143 166 Y CA 1.412 59.514 58.100 0.004 0.000 1.135 166 Y CB -0.378 38.108 38.460 0.042 0.000 0.980 166 Y HN 0.264 nan 8.280 nan 0.000 0.499 167 E N -0.167 120.379 120.200 0.576 0.000 2.048 167 E HA -0.241 4.109 4.350 0.000 0.000 0.202 167 E C 2.219 179.067 176.600 0.413 0.000 1.021 167 E CA 2.166 58.937 56.400 0.619 0.000 0.825 167 E CB -0.383 29.731 29.700 0.691 0.000 0.756 167 E HN 0.225 nan 8.360 nan 0.000 0.454 168 V N 0.985 121.110 119.914 0.352 0.000 2.469 168 V HA -0.252 3.868 4.120 0.000 0.000 0.251 168 V C 2.306 178.572 176.094 0.287 0.000 1.064 168 V CA 1.736 64.218 62.300 0.304 0.000 1.066 168 V CB -0.595 31.419 31.823 0.319 0.000 0.667 168 V HN 0.488 nan 8.190 nan 0.000 0.461 169 A N -0.742 122.254 122.820 0.293 0.000 2.168 169 A HA 0.308 4.628 4.320 0.000 0.000 0.215 169 A C 1.875 179.593 177.584 0.223 0.000 1.152 169 A CA 1.183 53.343 52.037 0.206 0.000 0.716 169 A CB -0.449 18.587 19.000 0.059 0.000 0.794 169 A HN 1.307 nan 8.150 nan 0.000 0.465 170 G N -2.208 106.746 108.800 0.257 0.000 2.141 170 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 170 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 170 G C -0.072 174.935 174.900 0.178 0.000 1.012 170 G CA -0.085 45.142 45.100 0.211 0.000 0.696 170 G HN 0.564 nan 8.290 nan 0.000 0.508 171 F N 1.651 121.629 119.950 0.047 0.000 2.484 171 F HA 0.498 5.025 4.527 0.000 0.000 0.360 171 F C 0.585 176.207 175.800 -0.297 0.000 1.101 171 F CA -0.296 57.615 58.000 -0.147 0.000 1.251 171 F CB 1.023 39.850 39.000 -0.287 0.000 1.132 171 F HN 0.103 nan 8.300 nan 0.000 0.570 172 D N 5.313 125.248 120.400 -0.775 0.000 2.411 172 D HA 0.102 4.742 4.640 0.000 0.000 0.225 172 D C 0.111 176.281 176.300 -0.216 0.000 1.156 172 D CA -0.061 53.721 54.000 -0.362 0.000 0.874 172 D CB -0.118 40.518 40.800 -0.273 0.000 1.034 172 D HN 0.364 nan 8.370 nan 0.000 0.502 173 F N 2.507 122.663 119.950 0.343 0.000 2.811 173 F HA 0.192 4.719 4.527 0.000 0.000 0.301 173 F C 2.304 178.329 175.800 0.375 0.000 1.151 173 F CA 0.171 58.476 58.000 0.508 0.000 1.412 173 F CB -0.457 38.805 39.000 0.437 0.000 1.113 173 F HN 0.518 nan 8.300 nan 0.000 0.579 174 A N 1.019 124.032 122.820 0.322 0.000 1.917 174 A HA -0.170 4.150 4.320 0.000 0.000 0.219 174 A C -0.141 177.482 177.584 0.065 0.000 1.182 174 A CA 1.545 53.684 52.037 0.171 0.000 0.633 174 A CB -1.884 17.162 19.000 0.077 0.000 0.819 174 A HN 0.217 nan 8.150 nan 0.000 0.448 175 P HA 0.008 nan 4.420 nan 0.000 0.242 175 P C -0.848 176.016 177.300 -0.727 0.000 1.197 175 P CA 0.796 63.619 63.100 -0.462 0.000 0.765 175 P CB -0.183 31.109 31.700 -0.680 0.000 0.936 176 Y N -1.201 119.198 120.300 0.165 0.000 2.592 176 Y HA 0.256 4.807 4.550 0.000 0.000 0.354 176 Y C -1.535 174.454 175.900 0.148 0.000 1.063 176 Y CA -2.519 55.674 58.100 0.155 0.000 1.205 176 Y CB 0.685 39.277 38.460 0.220 0.000 1.106 176 Y HN -0.039 nan 8.280 nan 0.000 0.649 177 P HA -0.191 nan 4.420 nan 0.000 0.216 177 P C 0.647 178.033 177.300 0.143 0.000 1.150 177 P CA 1.593 64.777 63.100 0.140 0.000 0.837 177 P CB 0.618 32.365 31.700 0.078 0.000 0.786 178 N N -0.128 118.651 118.700 0.132 0.000 2.142 178 N HA -0.080 4.660 4.740 0.000 0.000 0.186 178 N C 1.969 177.576 175.510 0.162 0.000 1.023 178 N CA 0.928 54.045 53.050 0.112 0.000 0.852 178 N CB -1.058 37.465 38.487 0.061 0.000 0.998 178 N HN 0.069 nan 8.380 nan 0.000 0.424 179 V N 1.820 121.840 119.914 0.176 0.000 2.295 179 V HA -0.182 3.938 4.120 0.000 0.000 0.246 179 V C 2.524 178.780 176.094 0.270 0.000 1.049 179 V CA 1.786 64.202 62.300 0.193 0.000 1.024 179 V CB -1.034 30.849 31.823 0.100 0.000 0.648 179 V HN 0.271 nan 8.190 nan 0.000 0.447 180 A N 0.143 123.092 122.820 0.215 0.000 1.883 180 A HA -0.189 4.131 4.320 0.000 0.000 0.217 180 A C 2.435 180.117 177.584 0.162 0.000 1.186 180 A CA 2.417 54.568 52.037 0.191 0.000 0.624 180 A CB -0.904 18.224 19.000 0.212 0.000 0.822 180 A HN 0.591 nan 8.150 nan 0.000 0.444 181 A N -1.472 121.438 122.820 0.151 0.000 1.902 181 A HA -0.158 4.162 4.320 0.000 0.000 0.217 181 A C 2.041 179.684 177.584 0.099 0.000 1.181 181 A CA 1.655 53.749 52.037 0.094 0.000 0.623 181 A CB -0.959 18.089 19.000 0.080 0.000 0.818 181 A HN 0.972 nan 8.150 nan 0.000 0.443 182 W N -0.558 120.726 121.300 -0.026 0.000 2.388 182 W HA -0.136 4.524 4.660 0.000 0.000 0.294 182 W C 1.646 178.197 176.519 0.052 0.000 1.212 182 W CA 1.520 58.840 57.345 -0.042 0.000 1.271 182 W CB -0.390 29.055 29.460 -0.025 0.000 1.126 182 W HN 0.291 nan 8.180 nan 0.000 0.535 183 F N 1.859 121.652 119.950 -0.261 0.000 2.134 183 F HA -0.110 4.417 4.527 0.000 0.000 0.299 183 F C 2.269 177.769 175.800 -0.500 0.000 1.097 183 F CA 2.146 59.768 58.000 -0.630 0.000 1.264 183 F CB -1.238 37.563 39.000 -0.331 0.000 1.001 183 F HN -0.014 nan 8.300 nan 0.000 0.479 184 A N 0.898 123.524 122.820 -0.323 0.000 1.902 184 A HA -0.174 4.146 4.320 0.000 0.000 0.217 184 A C 2.384 179.741 177.584 -0.379 0.000 1.181 184 A CA 1.353 53.155 52.037 -0.393 0.000 0.623 184 A CB -0.576 18.299 19.000 -0.208 0.000 0.818 184 A HN 0.294 nan 8.150 nan 0.000 0.443 185 R N -0.369 119.948 120.500 -0.304 0.000 2.083 185 R HA -0.159 4.181 4.340 0.000 0.000 0.237 185 R C 2.276 178.421 176.300 -0.259 0.000 1.137 185 R CA 1.630 57.582 56.100 -0.248 0.000 0.951 185 R CB -1.558 28.586 30.300 -0.261 0.000 0.851 185 R HN 0.628 nan 8.270 nan 0.000 0.434 186 C N 0.962 120.018 119.300 -0.407 0.000 2.429 186 C HA -0.074 4.386 4.460 0.000 0.000 0.277 186 C C 2.599 177.244 174.990 -0.575 0.000 1.262 186 C CA 0.620 59.417 59.018 -0.368 0.000 1.733 186 C CB -0.628 26.830 27.740 -0.470 0.000 2.010 186 C HN 0.490 nan 8.230 nan 0.000 0.483 187 K N 1.134 120.968 120.400 -0.945 0.000 2.063 187 K HA -0.164 4.156 4.320 0.000 0.000 0.208 187 K C 2.143 178.383 176.600 -0.601 0.000 1.048 187 K CA 1.807 57.306 56.287 -1.314 0.000 0.928 187 K CB -0.304 31.560 32.500 -1.060 0.000 0.713 187 K HN 0.530 nan 8.250 nan 0.000 0.442 188 A N 1.254 123.847 122.820 -0.378 0.000 2.021 188 A HA -0.045 4.275 4.320 0.000 0.000 0.216 188 A C 1.542 179.056 177.584 -0.118 0.000 1.163 188 A CA 1.014 52.932 52.037 -0.200 0.000 0.676 188 A CB -0.006 18.900 19.000 -0.156 0.000 0.818 188 A HN 0.230 nan 8.150 nan 0.000 0.453 189 N N -0.337 118.301 118.700 -0.103 0.000 2.332 189 N HA 0.176 4.916 4.740 0.000 0.000 0.190 189 N C 0.563 176.057 175.510 -0.026 0.000 1.117 189 N CA 0.656 53.688 53.050 -0.030 0.000 0.883 189 N CB 0.002 38.519 38.487 0.051 0.000 1.089 189 N HN 0.324 nan 8.380 nan 0.000 0.480 190 A N 3.142 125.942 122.820 -0.034 0.000 2.491 190 A HA 0.322 4.642 4.320 0.000 0.000 0.261 190 A C -2.208 175.413 177.584 0.061 0.000 1.101 190 A CA -0.719 51.334 52.037 0.026 0.000 0.772 190 A CB -0.319 18.751 19.000 0.116 0.000 1.043 190 A HN -0.035 nan 8.150 nan 0.000 0.501 191 P HA 0.213 nan 4.420 nan 0.000 0.265 191 P C 1.078 178.398 177.300 0.032 0.000 1.193 191 P CA 1.698 64.808 63.100 0.016 0.000 0.765 191 P CB 0.603 32.296 31.700 -0.011 0.000 0.823 192 G N 2.029 110.844 108.800 0.026 0.000 2.233 192 G HA2 -0.364 3.597 3.960 0.000 0.000 0.270 192 G HA3 -0.364 3.597 3.960 0.000 0.000 0.270 192 G C 0.801 175.717 174.900 0.026 0.000 1.011 192 G CA 0.423 45.529 45.100 0.010 0.000 0.762 192 G HN 0.559 nan 8.290 nan 0.000 0.511 193 Y N 0.546 120.831 120.300 -0.025 0.000 2.315 193 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 193 Y C 2.770 178.668 175.900 -0.004 0.000 1.154 193 Y CA 2.191 60.281 58.100 -0.018 0.000 1.229 193 Y CB -0.317 38.117 38.460 -0.043 0.000 0.980 193 Y HN 0.492 nan 8.280 nan 0.000 0.540 194 A N 0.247 123.104 122.820 0.063 0.000 1.917 194 A HA -0.240 4.080 4.320 0.000 0.000 0.219 194 A C 2.253 179.809 177.584 -0.046 0.000 1.182 194 A CA 2.118 54.171 52.037 0.028 0.000 0.633 194 A CB -1.156 17.866 19.000 0.037 0.000 0.819 194 A HN 0.557 nan 8.150 nan 0.000 0.448 195 L N -0.796 120.391 121.223 -0.060 0.000 2.083 195 L HA -0.189 4.151 4.340 0.000 0.000 0.209 195 L C 2.508 179.326 176.870 -0.088 0.000 1.083 195 L CA 1.541 56.355 54.840 -0.042 0.000 0.752 195 L CB -0.574 41.467 42.059 -0.030 0.000 0.899 195 L HN 0.512 nan 8.230 nan 0.000 0.433 196 N N 0.006 118.558 118.700 -0.246 0.000 2.142 196 N HA -0.237 4.503 4.740 0.000 0.000 0.186 196 N C 1.876 177.218 175.510 -0.280 0.000 1.023 196 N CA 1.226 54.081 53.050 -0.325 0.000 0.852 196 N CB 0.013 38.116 38.487 -0.640 0.000 0.998 196 N HN 0.163 nan 8.380 nan 0.000 0.424 197 Q N 0.130 119.720 119.800 -0.350 0.000 2.084 197 Q HA 0.077 4.417 4.340 0.000 0.000 0.202 197 Q C 1.839 177.844 176.000 0.008 0.000 0.978 197 Q CA 1.964 57.711 55.803 -0.095 0.000 0.844 197 Q CB -0.655 28.096 28.738 0.023 0.000 0.898 197 Q HN 0.415 nan 8.270 nan 0.000 0.426 198 A N -0.333 122.489 122.820 0.003 0.000 1.930 198 A HA -0.008 4.312 4.320 0.000 0.000 0.217 198 A C 2.271 179.900 177.584 0.075 0.000 1.175 198 A CA 1.530 53.595 52.037 0.045 0.000 0.627 198 A CB -1.277 17.750 19.000 0.044 0.000 0.815 198 A HN 0.552 nan 8.150 nan 0.000 0.443 199 G N -0.566 108.278 108.800 0.074 0.000 2.402 199 G HA2 0.055 4.015 3.960 0.000 0.000 0.216 199 G HA3 0.055 4.015 3.960 0.000 0.000 0.216 199 G C 1.741 176.740 174.900 0.165 0.000 1.162 199 G CA 1.309 46.482 45.100 0.122 0.000 0.777 199 G HN 0.752 nan 8.290 nan 0.000 0.539 200 A N 1.219 124.117 122.820 0.131 0.000 1.902 200 A HA -0.061 4.259 4.320 0.000 0.000 0.217 200 A C 2.089 179.827 177.584 0.255 0.000 1.181 200 A CA 2.095 54.246 52.037 0.190 0.000 0.623 200 A CB -0.432 18.662 19.000 0.155 0.000 0.818 200 A HN 0.276 nan 8.150 nan 0.000 0.443 201 D N -0.641 119.865 120.400 0.177 0.000 2.117 201 D HA -0.162 4.478 4.640 0.000 0.000 0.197 201 D C 1.850 178.232 176.300 0.136 0.000 0.987 201 D CA 1.516 55.605 54.000 0.149 0.000 0.829 201 D CB -0.383 40.478 40.800 0.102 0.000 0.961 201 D HN 0.726 nan 8.370 nan 0.000 0.460 202 E N -0.677 119.605 120.200 0.137 0.000 2.153 202 E HA -0.167 4.183 4.350 0.000 0.000 0.194 202 E C 1.868 178.543 176.600 0.125 0.000 0.988 202 E CA 0.369 56.825 56.400 0.092 0.000 0.811 202 E CB -0.106 29.650 29.700 0.094 0.000 0.746 202 E HN 0.180 nan 8.360 nan 0.000 0.466 203 F N 1.580 121.605 119.950 0.125 0.000 2.146 203 F HA -0.081 4.446 4.527 0.000 0.000 0.298 203 F C 2.202 178.117 175.800 0.193 0.000 1.096 203 F CA 1.550 59.703 58.000 0.254 0.000 1.275 203 F CB -0.049 39.120 39.000 0.282 0.000 1.008 203 F HN -0.157 nan 8.300 nan 0.000 0.480 204 K N 0.205 120.737 120.400 0.221 0.000 2.026 204 K HA -0.128 4.192 4.320 0.000 0.000 0.208 204 K C 2.158 178.735 176.600 -0.038 0.000 1.048 204 K CA 1.310 57.661 56.287 0.106 0.000 0.929 204 K CB -0.406 32.192 32.500 0.163 0.000 0.713 204 K HN 0.285 nan 8.250 nan 0.000 0.439 205 A N 0.988 123.775 122.820 -0.055 0.000 2.014 205 A HA -0.071 4.249 4.320 0.000 0.000 0.218 205 A C 1.771 179.208 177.584 -0.245 0.000 1.163 205 A CA 1.177 53.146 52.037 -0.113 0.000 0.652 205 A CB -0.122 18.833 19.000 -0.076 0.000 0.808 205 A HN 0.273 nan 8.150 nan 0.000 0.449 206 K N -1.802 118.352 120.400 -0.410 0.000 2.166 206 K HA 0.118 4.438 4.320 0.000 0.000 0.201 206 K C 0.429 176.417 176.600 -1.019 0.000 1.052 206 K CA 1.090 56.902 56.287 -0.791 0.000 0.969 206 K CB 0.018 31.829 32.500 -1.149 0.000 0.761 206 K HN 0.532 nan 8.250 nan 0.000 0.459 207 F N -0.631 119.070 119.950 -0.415 0.000 2.746 207 F HA 0.251 4.778 4.527 0.000 0.000 0.320 207 F C 1.344 176.895 175.800 -0.416 0.000 1.097 207 F CA -0.160 57.527 58.000 -0.521 0.000 1.195 207 F CB 0.368 38.876 39.000 -0.819 0.000 1.056 207 F HN -0.171 nan 8.300 nan 0.000 0.562 208 L N -1.141 119.970 121.223 -0.187 0.000 2.547 208 L HA 0.208 4.548 4.340 0.000 0.000 0.218 208 L C 1.342 178.180 176.870 -0.054 0.000 1.048 208 L CA 0.157 54.948 54.840 -0.082 0.000 0.859 208 L CB -0.127 41.925 42.059 -0.010 0.000 1.128 208 L HN 0.044 nan 8.230 nan 0.000 0.483 209 S N 0.000 115.654 115.700 -0.076 0.000 2.498 209 S HA 0.000 4.470 4.470 0.000 0.000 0.327 209 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 209 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517